smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 660548 JZNQXSOTMAHFCP-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12 804188 WKKQZDPCJRTKSK-UHFFFAOYSA-N 443.406 4.919 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc3c(C)cc4cc(C)ccc4n23)cc1C 877102 HWLWZFHVBUMTIM-UHFFFAOYSA-N 447.564 4.887 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1ccccc1Cl 915244 RNMIAJBNSSRZSU-UHFFFAOYSA-N 449.967 4.967 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc4c(cc3cc2C)OCO4)c1 929995 NNOHGZOPINRLJF-UHFFFAOYSA-N 440.521 4.800 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2c3c(sc2n1)C[C@@H](C)CC3 1326316 KUWZSZOKRZCHPH-ZDUSSCGKSA-N 426.611 4.921 0 40 IJAB Cc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 1435471 DKGGSFIZQVJZLH-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1cccc(O)c1)N(Cc1ccc(F)cc1)C3=O 2208753 QZCKMVDXXYCGKS-JOCHJYFZSA-N 429.447 5.000 0 40 IJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 3207921 RPQUUAYWDNHFIX-UHFFFAOYSA-N 446.878 4.786 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1C 6146563 MWCCCAOPBSWKIB-UHFFFAOYSA-N 436.577 4.694 0 40 IJAB CCOc1cc(/C=C2/SC(=N)NC2=O)ccc1OCCOc1ccc(Cl)c(C)c1 6507512 ZHBAHOUEFZSQSQ-XDHOZWIPSA-N 432.929 4.644 0 40 IJAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(C)c(C(=O)NC2CCCCC2)c1 6706844 QGWQCFMNPOGRDR-UHFFFAOYSA-N 428.598 4.983 0 40 IJAB Cc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)N=C(c1ccccc1)CS3 8587870 JWWKXWIAFKAWCW-UHFFFAOYSA-N 446.557 4.685 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)c(C)c1 8685960 DZVBPSZMJFTDHR-UHFFFAOYSA-N 427.504 4.757 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1ccccc1 8750166 KCADPZZCEFKTAA-UHFFFAOYSA-N 449.963 4.507 0 40 IJAB CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 9111236 LEHDGEHPOHUFBQ-DAMQTCOWSA-N 448.522 4.639 0 40 IJAB COc1ccc(/C=C/c2noc(C)c2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 9220083 YKXNWYRDGYXLNX-FMIVXFBMSA-N 438.427 4.982 0 40 IJAB COC(CNc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3)OC 9233700 FXCMQOWVUHIAJU-UHFFFAOYSA-N 442.566 4.741 0 40 IJAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C(C)C)c1 9303849 FLHFTOUUAOSJKO-HNNXBMFYSA-N 431.587 4.631 0 40 IJAB Cc1nc2sc3c(=O)n(Cc4ccccc4Cl)cnc3c2c2c1COC(C)(C)C2 9422260 HKLPRBBYSYYPPK-UHFFFAOYSA-N 425.941 4.868 0 40 IJAB COc1ccc(C(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1OC 9440495 HZDXUEDUZZRMGQ-UHFFFAOYSA-N 425.329 4.904 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c(F)c1 9480215 NZLVXZJBHACWOX-UHFFFAOYSA-N 434.924 4.709 0 40 IJAB Cc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 9546079 UTLHEVGPSFFUOZ-FGZHOGPDSA-N 445.548 4.534 0 40 IJAB CCn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c2nn(-c3ccccc3)c(=O)c-2c1 9661455 GAGJPJLDPKUPBM-UHFFFAOYSA-N 427.291 4.718 0 40 IJAB Cc1cc2nc(C)c(CCC(=O)N3CCCC[C@@H]3c3nc4ccccc4s3)c(C)n2n1 9712345 WWQAGXBQVYAPBR-HXUWFJFHSA-N 433.581 4.951 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCC[C@@H]3c3cccs3)cc2)c1 10025836 AIRLEAWLMBEMSE-OAQYLSRUSA-N 436.533 4.752 0 40 IJAB CCC(=O)N(c1nnc(SCCCc2nc(-c3ccc(Cl)cc3)no2)s1)C1CC1 10109469 UNCZYWLSWDMIBR-UHFFFAOYSA-N 449.989 4.872 0 40 IJAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1 11461732 DKTKFPKBJSWZDU-UHFFFAOYSA-N 425.794 4.989 0 40 IJAB Cc1ccc(-n2c(S[C@H](C)C(=O)NC3CCCCC3)nnc2-c2cccnc2)c(C)c1 12608232 FEHMXAWBBPEMFP-GOSISDBHSA-N 435.597 4.876 0 40 IJAB Cc1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1 12805233 HWPDZZHEBOCUBD-UHFFFAOYSA-N 433.390 4.809 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1ccc2ccccc2c1 12823707 IHJPIISPYRRASU-UHFFFAOYSA-N 441.574 4.952 0 40 IJAB COc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)c(F)c1F 12855313 OTBDTUBFXNMIAY-UHFFFAOYSA-N 430.361 4.546 0 40 IJAB COc1ccc(NC(=S)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1 12878337 QIKMSIOYXCDUGO-UHFFFAOYSA-N 445.013 4.991 0 40 IJAB Cc1nc(C2CC2)nc2sc(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)c(C)c12 12892057 CNRJOJJENUGSDX-KRWDZBQOSA-N 434.565 4.676 0 40 IJAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12981919 IGSQNECHVDJQTI-UHFFFAOYSA-N 436.455 4.805 0 40 IJAB Cc1cc(-c2cc(=O)n([C@@H](C)C(=O)Nc3cccc4c3CCCC4)nc2-c2ccco2)on1 13226191 CHFDWHNOGFGUGI-INIZCTEOSA-N 444.491 4.545 0 40 IJAB Cc1ccc(CN(c2ccc3sc(C(=O)N4CCCCC4)cc3c2)S(C)(=O)=O)cc1 13584254 JARYLXLTUMLRNE-UHFFFAOYSA-N 442.606 4.802 0 40 IJAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 14026487 HBWNZNMEVIPEAS-OAHLLOKOSA-N 430.913 4.547 0 40 IJAB Cc1sc2nc(SCC(=O)NCc3ccccc3)[nH]c(=O)c2c1-c1ccc(F)cc1 14094001 FIBLAYRCTOGFSJ-UHFFFAOYSA-N 439.537 4.508 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 14153448 MCPYHNAWYAPMON-UHFFFAOYSA-N 436.533 4.868 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)cc1 14361497 QMGSYQAHIGFZLQ-HDICACEKSA-N 435.593 4.545 0 40 IJAB COC[C@@H](C)n1c(SCc2nc3ccccc3n2C(F)F)nc2ccccc2c1=O 14902529 UTVLWXKGQFOLBP-CYBMUJFWSA-N 430.480 4.641 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n2)cc1C 17053270 JJESUQVMAOUUHI-UHFFFAOYSA-N 434.970 4.883 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3C)nc2c1 19645993 KPUXIZPTSUWOIH-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C)c(C)c2)cc1 19646291 WGQLNWCNQYOABT-UHFFFAOYSA-N 447.560 4.597 0 40 IJAB Cc1nc(C2CCN(Cc3ccc4ncccc4c3)CC2)ncc1C(=O)Nc1ccccc1 19764179 GKLARTRUBUNALE-UHFFFAOYSA-N 437.547 4.965 0 40 IJAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl 20152277 LLRNNKCZRDPSPV-UHFFFAOYSA-N 449.315 4.980 0 40 IJAB CCc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 22274258 YMJXMJCMMNKLLJ-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c(C)c1 24777535 AJTPJDVLABQCBX-UHFFFAOYSA-N 430.961 4.743 0 40 IJAB COc1cccc(NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)c1 27260932 WKIYFICHLMEIJK-UHFFFAOYSA-N 425.282 4.962 0 40 IJAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 29287729 APLBYLAPHRZIFQ-DEOSSOPVSA-N 440.499 4.516 0 40 IJAB COc1ccc2nc(C)c(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)cc2c1 29770030 LNASFKMNEFMLRG-UHFFFAOYSA-N 432.505 4.886 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1cc(Br)ccc1F 32817125 CBAQMRFVKMIWAA-UHFFFAOYSA-N 426.307 4.557 0 40 IJAB COc1ccc(-c2noc(CCCCCNC(=O)C3(c4ccc(F)cc4)CCC3)n2)cc1 32906905 IWTJOLYJOCEFBU-UHFFFAOYSA-N 437.515 4.835 0 40 IJAB CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccc(C)cc1 35684028 IWINWYPCXPPEDK-DEOSSOPVSA-N 447.560 4.884 0 40 IJAB COc1ccc(NC(=O)c2cnc3c(-c4ccc(Br)cc4)cnn3c2C)cc1 38829611 LAAGNYDAOPJNGO-UHFFFAOYSA-N 437.297 4.728 0 40 IJAB COc1ccc(Nc2cc(C(=O)N3CCSCC3)nc3c(OC)cccc23)cc1Cl 49003030 SPAHXDCPFHVVMV-UHFFFAOYSA-N 443.956 4.838 0 40 IJAB O=C(CSc1cc(-c2nc(C3CC3)no2)ccn1)Nc1cccc(Br)c1 49405444 OQHIEFSKLOZCPE-UHFFFAOYSA-N 431.315 4.502 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1cccc(F)c1 57486966 WCBFCPJQTCNOGG-UHFFFAOYSA-N 446.360 4.882 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccc(CN4CCCCCC4)cc3)C2)cc1 58139671 DZYBWDVTFLRVBN-AREMUKBSSA-N 447.623 4.540 0 40 IJAB COc1cccc(CN(Cc2cccc(OC)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 58368580 IFLSJPQZCWYNNS-UHFFFAOYSA-N 443.547 4.708 0 40 IJAB CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)NCC(=O)O)cc1 62715274 SGJTVWWDQUARSB-IZZDOVSWSA-N 446.341 4.540 0 40 IJAB CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)c1 72359229 WWFMGABFSUNMJZ-JOCHJYFZSA-N 425.536 4.963 0 40 IJAB O=C(O)C[C@H](NC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)c1cccs1 95463846 ZSALMOPZPGRHRW-LBPRGKRZSA-N 426.441 4.836 0 40 IJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 96265419 MTOQOIJEMPJUEW-SFHVURJKSA-N 431.945 4.928 0 40 IJAB O=C(Nc1nnc(Cc2ccccc2)s1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102513785 PPZCNRFLEBANTO-SNEKZUEESA-N 432.387 4.801 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 113943527 LXTXQZOIDUDZPU-FQEVSTJZSA-N 428.598 4.668 0 40 IJAB Cc1cccc(CN2CCC(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)CC2)c1 219407508 PHBXYMHHCBLVPO-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB COC(=O)c1cn(C(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c2ccccc12 222653155 KRLWNGMYSBLAPU-UHFFFAOYSA-N 428.891 4.773 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223087086 XFEOOLOLWHAJIT-XZOQPEGZSA-N 446.588 4.517 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223315165 NHXVGWRPDSUSEW-KRWDZBQOSA-N 443.758 4.579 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223726878 KHJXUUFLBWNZFX-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)C 223840686 PBRKNRZGFDVQRT-GOSISDBHSA-N 430.976 4.786 0 40 IJAB Cc1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224001989 PUKPOLZEYNCOFL-INIZCTEOSA-N 428.941 4.940 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(OC(C)C)c3)c2)cc1 224147392 UTNYGVCVYYBXSK-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 224226381 DJLVLKKEMSNBBR-HSZRJFAPSA-N 426.626 4.789 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224280174 VJBUYAKUJJZFIE-INIZCTEOSA-N 436.980 4.761 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 224361896 FSYWOJWWHUPCCN-SANMLTNESA-N 446.566 4.843 0 40 IJAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1 224492866 VENQMCKXPAUNDE-VNLJKWRZSA-N 430.504 4.561 0 40 IJAB CCOC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c(C)c1 224630055 FGRXKMWIWZOXAI-UHFFFAOYSA-N 446.352 4.702 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224732323 WZMOEQPDPQNBMQ-IBGZPJMESA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 224943722 DNFGXYZHPMZNRU-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 225511709 RERWZBOMOVTTTD-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 225539028 NSTGRDOCRBLJNB-SANMLTNESA-N 428.576 4.622 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 225643267 HCPBIORQLYCKAC-GCJKJVERSA-N 430.589 4.781 0 40 IJAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1cccc(Cl)c1Cl 225728195 BMBPFCGYKFSSCM-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)[C@@H]2CC=CCC2)CC1 257238072 HJLNTJCRAXOMBQ-NJDAHSKKSA-N 440.632 4.828 0 40 IJAB CCOCc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 257284023 PAYAUJTYGKIXDY-XUTJKUGGSA-N 448.567 4.989 0 40 IJAB Cc1nc2cc([C@@H]3CCCCN3CC3CCCCC3)nn2c(C)c1CCC(=O)NC1CC1 257343315 ZSJLZWPILRCYSQ-DEOSSOPVSA-N 437.632 4.665 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408547392 JDEICJSNPNNFBL-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1Cl 408661659 GLGYWQPRMOMGGA-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 408728836 VCJZUSVEAPJCHI-LKSLQULUSA-N 447.490 4.839 0 40 IJAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1 408940806 VEOUXMAANKOSRB-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB COc1ccccc1OCCOc1ccc(C(=S)N2CCc3ccccc3C2)cc1OC 409206297 TWLCJJNGPZRLPW-UHFFFAOYSA-N 449.572 4.895 0 40 IJAB Cc1ccc(CN(C(=O)c2cc(C)c(-c3ccccc3)s2)[C@@H]2CCS(=O)(=O)C2)cc1 585152225 CATOXUOEVIMAEK-OAQYLSRUSA-N 439.602 4.861 0 40 IJAB COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1 1777699045 BWEJNHRMGZUMNU-UHFFFAOYSA-N 435.505 4.727 0 40 IJAB O=C(O)COc1ccc(CN2CCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cc1 1848353324 CKSBPBNTZQNVFW-OAQYLSRUSA-N 426.900 4.719 0 40 IJAB COc1cc(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)cc(OC)c1 903206 HGVIZAKNOBSPIU-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3 2358108 QFCVYPFXHGSCGM-UHFFFAOYSA-N 430.624 4.881 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2cccc(OC)c2)c1C 2757767 XLXCKYPCBRIBQZ-UHFFFAOYSA-N 438.505 4.746 0 40 IJAB CCOc1ccc([C@@]2(O)[C@@H](C)[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)cc1 3186106 HELLKRPMYBAUOG-HXOBKFHXSA-N 444.393 4.887 0 40 IJAB C[C@H](NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccccc1 3244132 SAMQZJQLMKZODM-HNNXBMFYSA-N 443.425 4.878 0 40 IJAB COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 4790988 RHRGGDOYPVOCOJ-UHFFFAOYSA-N 447.491 4.596 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c1 7719048 SCMQLBSYTBGVSB-UHFFFAOYSA-N 425.504 4.718 0 40 IJAB COc1cccc2c1O[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1N=C(c3ccccc3)C[C@H]21 8798551 FSVWNQLCSOQJAQ-YKSBVNFPSA-N 431.879 4.697 0 40 IJAB Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4sccc4C(N)=O)c23)cc1 9056807 HPHARKJZFNQHAZ-UHFFFAOYSA-N 440.575 4.558 0 40 IJAB O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1ccc(F)cc1 9365729 LXOPILCWWGCUID-UHFFFAOYSA-N 446.573 4.563 0 40 IJAB CCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)c1 9409036 XJMUOODERQCNIM-DEOSSOPVSA-N 435.524 4.543 0 40 IJAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1CCCO 9409193 ATZKNJQPPLSNBB-RUZDIDTESA-N 441.487 4.502 0 40 IJAB O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC(=O)N1CCCC[C@@H]1c1cccnc1 9433863 RSCSPOSEVWCMBR-GEBKJHSDSA-N 441.940 4.525 0 40 IJAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3[C@H](C)C(=O)O)c3ccccc3n2C)c1 9668926 HHKMLGRHNPWUHY-PUAOIOHZSA-N 440.499 4.872 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCS[C@H]1c1ccccc1F 9871103 RIVKVOJWGTVQRI-FQEVSTJZSA-N 440.525 4.723 0 40 IJAB COc1cc(SC)ccc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 12541960 LZNLQACAQICSAE-UHFFFAOYSA-N 448.610 4.543 0 40 IJAB COc1ccc(C2=NN(C(=O)COc3ccc(F)cc3Cl)[C@@H](c3ccco3)C2)cc1 12748900 GCIIOMHOLWYJJE-LJQANCHMSA-N 428.847 4.837 0 40 IJAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1 12864468 OQGYKWPTGMRBLR-UHFFFAOYSA-N 443.478 4.760 0 40 IJAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccccc1 12893046 PLCBVVNJPUQGMZ-CYBMUJFWSA-N 434.924 4.503 0 40 IJAB Cc1cccc(-c2nnc(S)n2CCC(=O)N[C@@H](C)c2ccccc2Br)c1 12900420 YXVSLWSFZCOBHO-AWEZNQCLSA-N 445.386 4.572 0 40 IJAB CCCCc1noc([C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)n1 12904971 BROCZTNJXVFSPI-UKRRQHHQSA-N 448.976 4.808 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCSc2ccccc21 12925674 PYZFMFQRICEEOS-UHFFFAOYSA-N 443.590 4.690 0 40 IJAB CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12929581 VYFUKOKKKVXVJJ-UHFFFAOYSA-N 435.593 4.730 0 40 IJAB COc1cc(CNC(=O)c2ccc(-c3nc(C)no3)cc2)ccc1OCc1ccccc1 13006757 OYYNJXGANZUPNC-UHFFFAOYSA-N 429.476 4.563 0 40 IJAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2ccco2)c1 13025832 AIWQBPKRTRDXDE-XMMPIXPASA-N 432.520 4.731 0 40 IJAB COc1ccc(-c2csc3nc(/C=C/c4ccc5c(c4)OCCO5)[nH]c(=O)c23)cc1OC 13164605 NRRGDAAJRPNMBA-XBXARRHUSA-N 448.500 4.610 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2cccnc2)c1 13513247 OWKMWPNCRAJIPX-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716220 JADLEIMMEBIHIB-SFHVURJKSA-N 429.369 4.794 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)c1nnc2n1CCCCC2 16769799 RZBJYTPWPUJIGQ-UHFFFAOYSA-N 439.903 4.625 0 40 IJAB CSc1ccc(-c2noc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)n2)cc1 16842782 VYPGETBGRFGWQO-UHFFFAOYSA-N 443.532 4.600 0 40 IJAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2Cl)CC1 17095112 GSTROXSEEJDQAO-UHFFFAOYSA-N 426.731 4.568 0 40 IJAB CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2cccc(OCc3ccc(F)cc3)c2)CC1 19020568 WMGDKJUIALAPJY-HHHXNRCGSA-N 447.554 4.889 0 40 IJAB Cc1ccc(C(=O)N[S@](=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1 19419181 UOGCYXKMACLALU-LJAQVGFWSA-N 425.897 4.877 0 40 IJAB CCCc1ncc(-c2onc(C)c2C)c([C@@H]2CCCN2C(=O)Cc2ccccc2OC)n1 19525660 HRPYWZKWWOWBMB-FQEVSTJZSA-N 434.540 4.616 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3cc4ccc(F)cc4[nH]3)C2)n1 19694186 KXVHXWWDCNJWLC-IBGZPJMESA-N 443.526 4.850 0 40 IJAB CNc1nc([C@@H]2CCCCN2Cc2ccccc2-c2ccccc2OC)nc2c1CNCC2 19710339 QWVMQBYLMQHOKN-DEOSSOPVSA-N 443.595 4.567 0 40 IJAB CN(CCCc1ccccc1)C(=O)c1ccc([C@H]2CCCN(Cc3ccccn3)C2)nc1 19752788 MSKNMYMLRIUXOL-DEOSSOPVSA-N 428.580 4.561 0 40 IJAB CCC(=O)N1CCN(c2c(Cl)cccc2NC(=O)C2(c3ccccc3)CCCC2)CC1 20096572 HECDSKZGBKOSRV-UHFFFAOYSA-N 439.987 4.849 0 40 IJAB CC(C)C[C@@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccccc1 20488945 FEEVSVQXOUVYMV-JOCHJYFZSA-N 430.614 4.654 0 40 IJAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1 20528952 RFWOWKPHUPBRDT-LFYBBSHMSA-N 445.485 4.673 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(F)cc2)cc1 22277135 RYQRSHLHQSWWAN-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1C 22362012 DCFPZLQLBGKCOJ-SFHVURJKSA-N 443.396 4.644 0 40 IJAB c1ccc(-c2nc3ccccn3c2CN2CCN(Cc3nc4ccccc4s3)CC2)cc1 22921994 TXXKVTHPHDNYRS-UHFFFAOYSA-N 439.588 4.929 0 40 IJAB CSc1cccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1 24334908 BREUEQJDCUEQAM-UHFFFAOYSA-N 446.557 4.711 0 40 IJAB COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1ccc2c3c(cccc13)CC2 25049227 BNALCEQQFNSDRP-UHFFFAOYSA-N 430.533 4.567 0 40 IJAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1cccc(N(C)C)c1 27921684 KYCADFZCQBFSMD-UHFFFAOYSA-N 427.346 4.629 0 40 IJAB CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N2CCC(C)CC2)n1C1CC1 29069553 XODBCTQCFGWFDC-UHFFFAOYSA-N 441.645 4.689 0 40 IJAB C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1CN1CCCC1=O 32816642 RNKWUQOKEPCGFP-FQEVSTJZSA-N 428.532 4.560 0 40 IJAB COc1cccc([C@H](CNC(=O)c2cccnc2Sc2ccccc2)N2CCCC2)c1 32988489 GZRBZHQYBQABHW-QHCPKHFHSA-N 433.577 4.808 0 40 IJAB Cc1cc2nc(SCc3noc(CCC(=O)Nc4cc(F)ccc4C)n3)[nH]c2cc1C 33271032 YWDZAAIBSIGMSD-UHFFFAOYSA-N 439.516 4.874 0 40 IJAB CC(C)c1ccccc1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 34930111 GZUZJIBZHURGIA-AREMUKBSSA-N 444.619 4.957 0 40 IJAB O=C([C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2)CC1 38836007 IZPNKPPBNYMNLA-IBGZPJMESA-N 432.395 4.554 0 40 IJAB O=C(CSc1ncn[nH]1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 89821512 LSIJNKFABIXGQN-FVHRJPMJSA-N 429.549 4.720 0 40 IJAB Cc1ccc(N(C)CCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 95471652 XGCCLKMVSIIMGK-UHFFFAOYSA-N 434.411 4.766 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cc(F)ccc3Cl)n2)cc1F 98211471 LOWCOHHAMGXUEN-UHFFFAOYSA-N 444.825 4.784 0 40 IJAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)Nc1ccc(Br)cc1 102529286 WPJJXYFTASWLJP-UHFFFAOYSA-N 448.320 4.945 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 223438056 HLYQKMBWXPOGFE-NRFANRHFSA-N 428.548 4.543 0 40 IJAB COc1ccc(CNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC 224545391 RMGFKGMZYKGUDQ-UHFFFAOYSA-N 437.367 4.539 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 224562295 KHBWASQAXKJRSF-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 224696021 FDJWILRAXJIREO-QGZVFWFLSA-N 446.563 4.674 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 225172886 WSCPQDISVAYRFR-ROUUACIJSA-N 433.017 4.905 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1 225688345 NYQBZSFECIKACC-IBGZPJMESA-N 439.581 4.719 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)C2CCCCC2)c(C)c1 226042916 IDQVHWHXAPZCLD-UHFFFAOYSA-N 428.598 4.598 0 40 IJAB COc1cc2c(cc1CN1CCC(c3cncc(Nc4ncccc4C)n3)CC1)CCC2 257322864 WHTGYFWIIKUFPB-UHFFFAOYSA-N 429.568 4.801 0 40 IJAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC2CC2)C1)N1CCCCC1 257332921 XZIUUUDDEKGCPN-DEOSSOPVSA-N 432.992 4.530 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1cccc(C)c1)S(C)(=O)=O 260945402 UWOXISUTLVGIIZ-RPWUZVMVSA-N 442.625 4.686 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1NC(=O)c1cccc(Cl)c1 408561258 ROWDPBYWKUPALD-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C)c1ccccc1 408594100 FNRHBJGIXNVZEL-QGZVFWFLSA-N 432.549 4.517 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 408661135 DKFCJYKDGDMVLM-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1 408694725 LYHYIHNSGFRVQX-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCCCC2)cc1C 409215922 GMBPHABVUAGZCM-UHFFFAOYSA-N 434.609 4.970 0 40 IJAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 409254909 YIVYZOQFXHLRNN-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1ccc(CN(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367057 BXADFPUTWUHNSE-UHFFFAOYSA-N 442.625 4.560 0 40 IJAB COc1cc(/C=C\C(N)=O)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 409416164 CRZZROFRSPZLKZ-HYXAFXHYSA-N 431.113 4.842 0 40 IJAB CS(=O)(=O)c1csc(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)c1 503267615 LNYVJNHGCPXYFL-UHFFFAOYSA-N 442.440 4.610 0 40 IJAB CCN1CCCCN(C(=O)C[C@@H]2CCCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582700 IQPJNEUMRDXAOY-VXKWHMMOSA-N 444.616 4.524 0 40 IJAB CC(C)(C)c1ccc([C@H](O)CNC(=O)c2nn(-c3cccc(F)c3)c3c2CCCC3)cc1 1631199893 KIHLVFJBIMCNFD-HSZRJFAPSA-N 435.543 4.651 0 40 IJAB COc1ccc2c(c1)c(C(=O)N1CCN(c3ccccc3)CC1)c(C)n2-c1ccccc1 1084621 UAWYIXPHBLQFFA-UHFFFAOYSA-N 425.532 4.910 0 40 IJAB biogenic CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccccc3OC)cc2c1 1327652 TUTVYKWKPKUAKX-UHFFFAOYSA-N 447.491 4.763 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccccc1Cl 1346694 KLZIPQDSQSAGGF-UHFFFAOYSA-N 430.320 4.853 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(F)c1 1378398 NITNWLCLATWBQK-IBGZPJMESA-N 444.557 4.576 0 40 IJAB COc1ccc2o/c(=N\c3cc(C(F)(F)F)ccc3N3CCCCC3)c(C(N)=O)cc2c1 1516028 XDZBSDDVLQBQQZ-SLMZUGIISA-N 445.441 4.782 0 40 IJAB COc1ccc(OC)c([C@@H](O)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)c1 2383219 DOFHKWMKGXFOFC-YUDQIZAISA-N 433.485 4.714 0 40 IJAB CCOc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2704585 KUDNVIXJMHPQGR-XMMPIXPASA-N 441.483 4.951 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C(C)C 2713509 GDDCBPDLZXBVSZ-UHFFFAOYSA-N 437.521 4.853 0 40 IJAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)c1c[nH]c2ccccc12 8726140 WHGIUWWMRDYCBB-QGZVFWFLSA-N 431.565 4.708 0 40 IJAB CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 8783582 QKNCGKPHDQOPED-UHFFFAOYSA-N 445.991 4.773 0 40 IJAB O=C(OCc1coc(-c2cccs2)n1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 8949671 JYEWZRHJRMNVHT-UHFFFAOYSA-N 443.484 4.518 0 40 IJAB CCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9197098 PNTXWNUXXXUDNC-VQTJNVASSA-N 441.988 4.763 0 40 IJAB COc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9242939 FNPHXLHNNFJODT-RUZDIDTESA-N 425.488 4.579 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)S2 9294995 AYZXOOAIBODGQD-OALUTQOASA-N 445.951 4.729 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3ccccn23)cc1OC 9316599 YBYAJUFVIITSBB-UHFFFAOYSA-N 443.503 4.639 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(OC[C@@H]2CCCO2)cc1 9350364 PQJVIEMXYSSRFX-DHLKQENFSA-N 441.531 4.835 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NCc1ccc(F)cc1 9372226 LVSOSMJKZPSDNL-UHFFFAOYSA-N 436.487 4.621 0 40 IJAB CCOc1cc(C(=O)N2CCN=C2SCc2ccccc2C)cc(OCC)c1OCC 9381044 OLHWNNRBJMVIAA-UHFFFAOYSA-N 442.581 4.936 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4N4CCCC4)c(=O)c23)cc1 9417002 KUMUCDDOWKNGJN-UHFFFAOYSA-N 444.560 4.672 0 40 IJAB COC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1 9491547 DUUUBRNEFHOZIL-QGZVFWFLSA-N 444.645 4.991 0 40 IJAB Cc1nc2ccccc2nc1CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9501494 FMUBUZDQFCGHDT-GOSISDBHSA-N 435.528 4.807 0 40 IJAB CCN(CC)CCn1cnc2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2c1=N 9547890 JIAAHWFNPFPUFN-UHFFFAOYSA-N 446.551 4.802 0 40 IJAB COc1cccc(-c2ccc(=O)n(CCCC(=O)Nc3cc(Cl)cc(Cl)c3)n2)c1 11693337 OOIOZLLOCHYEJC-UHFFFAOYSA-N 432.307 4.645 0 40 IJAB Cc1cc(Sc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)nc(C)n1 12522617 XOOILPNSJGLLFU-UHFFFAOYSA-N 439.342 4.650 0 40 IJAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl 12651304 OSPIDPFZYXYNBW-LPHOPBHVSA-N 434.392 4.624 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1 12683804 ZINQGZMYPGSHSF-QHCPKHFHSA-N 433.552 4.819 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC(=O)c1ccc(Cl)cc1 12749920 HGYRMGMASLBWNR-UHFFFAOYSA-N 427.715 4.707 0 40 IJAB Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cccnc1 12778975 CRLHTDHVXZBSGT-UHFFFAOYSA-N 428.732 4.568 0 40 IJAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)NCc3ccccc3CN(C)C)cc2)o1 12914083 NNFPEPNOZKZTOP-UHFFFAOYSA-N 426.520 4.704 0 40 IJAB CCOC(=O)[C@@H]1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)C1 13562714 CCEVUICDIZJXSD-HXUWFJFHSA-N 444.510 4.982 0 40 IJAB O=C(NCCSC1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14153381 UMTRIRIVGMVXAM-QHCPKHFHSA-N 444.622 4.850 0 40 IJAB CCOc1cc(C(=O)N(C)Cc2c(F)cccc2Cl)cc(Br)c1OC 14182381 APUWHIUXEFWNCH-UHFFFAOYSA-N 430.701 4.921 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccccc2Cc2ccccc2)c(C)n1C[C@H]1CCCO1 15186872 ANLDPORIXVOVIJ-HSZRJFAPSA-N 431.532 4.914 0 40 IJAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)c2ccco2)ccc1F 15781299 ULUXMDHGLIXGMG-IJBPVIJFSA-N 445.556 4.575 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 15961008 RXXMLEVDHDDEEX-UHFFFAOYSA-N 444.597 4.637 0 40 IJAB C[C@H](C(=O)N1CCC[C@@](Cc2ccccc2-c2cccs2)(C(N)=O)C1)c1ccccc1 19459138 WHJUNSFISVHBPK-SIBVEZHUSA-N 432.589 4.855 0 40 IJAB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 19641786 RRMPMONTFVXXLA-UAGQMJEPSA-N 444.597 4.541 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)c2oc3c(C)cccc3c2C)ncc1C(=O)N1CCCCC1 19756186 GCFIIBCYUHXUQA-OAQYLSRUSA-N 446.551 4.751 0 40 IJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 20331445 IHSFOBAHLMDRLD-HSZRJFAPSA-N 440.565 4.666 0 40 IJAB Cc1cccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)Nc3ccc(Cl)cc3)n2)c1 20464494 YPPSILAGHSTTRE-IBGZPJMESA-N 434.887 4.753 0 40 IJAB biogenic,in-vitro CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)CSc2ccccc2)CC1 21576536 XMRTVKMPSNXHNI-UHFFFAOYSA-N 431.989 4.520 0 40 IJAB CC1CCN([C@H](CNC(=O)c2cc(F)ccc2Br)c2cccs2)CC1 22680974 HYGFNQBWHYTLCE-QGZVFWFLSA-N 425.367 4.853 0 40 IJAB CC(C)(C)OC(=O)NC1(CNC(=O)COCc2nc3ccccc3s2)CCCCCC1 24494854 MJRMDAHIFYBLAV-UHFFFAOYSA-N 447.601 4.547 0 40 IJAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)n1c(=S)[nH]c2ccccc2c1=O 29958054 OSVWELNPPGDQTA-INIZCTEOSA-N 431.517 4.838 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc4ccc(C(C)C)cc4s3)nn1C)C2 31813914 OSJHXZLNOKMTMJ-UHFFFAOYSA-N 448.548 4.994 0 40 IJAB CCOc1c(Br)cc(C(=O)N2CCCc3cc(F)c(F)cc32)cc1OC 31926955 LBQJEJYEHOVPGE-UHFFFAOYSA-N 426.257 4.728 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C12CCCC2 32091321 HJJPUENVGLKZHP-HXUWFJFHSA-N 446.469 4.843 0 40 IJAB Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)C)cc3)N3CCOCC3)no2)cc1C 32623524 LKQUCEHHFPBFTG-VWLOTQADSA-N 447.579 4.885 0 40 IJAB Cc1cccc(COc2ccccc2C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)c1 32899588 CMKQVQPMEFAIHE-UHFFFAOYSA-N 429.520 4.564 0 40 IJAB O=C(NCc1cccnc1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2 36353101 NYCIPZKQXIZZOU-DEOSSOPVSA-N 443.522 4.984 0 40 IJAB COCc1nn2c(ncc3c(=O)n(CCc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40397776 PKVGDXFBVYBCFP-UHFFFAOYSA-N 444.922 4.754 0 40 IJAB CC1CCC(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(Cl)cc2)CC1 48991316 ZDQKUVGYOUHZEM-UHFFFAOYSA-N 426.991 4.535 0 40 IJAB COc1cc(NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)cc(OC)c1 57487245 KTYMBZNJPCVJOD-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB O=C(Nc1ccsc1C(=O)Nc1ccc(OCc2ccccc2)cc1)c1cnccn1 67335953 AHWHGUCRNBYWED-UHFFFAOYSA-N 430.489 4.622 0 40 IJAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3ccc(C)cc3Cl)C2=O)cc1 71768942 HHUJJKCGOVPYIP-UHFFFAOYSA-N 439.943 4.587 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1 72372744 SRPVZFLWBRUTSV-SFHVURJKSA-N 440.573 4.701 0 40 IJAB Brc1ccc(-c2nc(CN3CCCN(c4nccs4)CC3)cs2)cc1 79025941 WXYXVPGNSNMYRO-UHFFFAOYSA-N 435.416 4.741 0 40 IJAB CCOCCOCc1cccc(NC(=O)NCc2ccc(CN3CCC[C@H](C)C3)cc2)c1 84802724 JMQSCEBMSHIXEY-NRFANRHFSA-N 439.600 4.793 0 40 IJAB O=C(COc1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccc(Cl)cc2)CC1 95351107 DJRAGDMRXWOBQF-UHFFFAOYSA-N 426.866 4.518 0 40 IJAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)c3ccc(F)c(Cl)c3)cc2)c1C 95463721 LXQKDSABARRANB-UHFFFAOYSA-N 443.906 4.664 0 40 IJAB OC1(c2cccnc2)[C@@H]2CCC[C@@H]1CN(Cc1ccc(OCc3cccc(F)c3)cc1)C2 100148647 PSTYOCVHJKZSJO-DNQXCXABSA-N 432.539 4.919 0 40 IJAB CN(C)C(=O)N1CCC(C(=O)Nc2nc(Cc3ccccc3)c(-c3ccccc3)s2)CC1 107807800 RIHMGKUPIPMCHH-UHFFFAOYSA-N 448.592 4.733 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc(OC)c1O 214715603 WUAWVGQQLQPFSJ-LZYBPNLTSA-N 440.304 4.953 0 40 IJAB CC1(C)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2O1 218802196 WKJSIHYJSFQFFV-GOSISDBHSA-N 442.562 4.581 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(OC(C)C)cc1 219159244 HDIXCZBSFVTMRR-UHFFFAOYSA-N 436.533 4.597 0 40 IJAB O=S(=O)(c1ccc(Br)cc1)N1CCS[C@@H](c2cc(F)ccc2F)CC1 219344465 XQLLRELQZCYPBY-QGZVFWFLSA-N 448.354 4.596 0 40 IJAB COc1cc(CNC(=O)CCCN2C(=O)c3cccc4cccc2c34)ccc1OC(C)C 219465858 MRCXQWBRXVWSLF-UHFFFAOYSA-N 432.520 4.692 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC2=CCCCC2)cc1OC 222805903 RBUQIUCCOYIABO-SILNSSARSA-N 440.565 4.543 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223271887 ZKRKIADGXYMTBV-LJQANCHMSA-N 442.575 4.836 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 223447021 GCHLWLRSNUWFGI-OAQYLSRUSA-N 428.548 4.543 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223560184 XGTRUZPRSKLYDL-QGZVFWFLSA-N 435.395 4.912 0 40 IJAB Cc1c(Br)cnc(NC(=S)NCCCc2ccccc2)c1Br 223961711 SBMNFWGTMHPUBV-UHFFFAOYSA-N 443.208 4.834 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1C 223963903 ZXVVYXJMVAGWKL-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 223987914 VJWNPACGLRTAIR-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB Cc1cc(C(=O)N(C)Cc2cccs2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224091326 UMIMUZNXIWAUTQ-UHFFFAOYSA-N 434.970 4.783 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 224668832 DAFRWRBOLJQULB-NRFANRHFSA-N 426.626 4.789 0 40 IJAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 225032212 QLZMKWHFNSBKAI-PKTZIBPZSA-N 446.576 4.574 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225079809 WMASYKRXINOIQG-WOJBJXKFSA-N 445.003 4.976 0 40 IJAB COc1cc(/C=C/c2nnc(N)o2)cc(Br)c1OCc1ccccc1Cl 226338428 NVDBLCKOGXOEHD-VOTSOKGWSA-N 436.693 4.826 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2ccccn2)CC1 257286517 PLWVKQMUYPFMTR-UHFFFAOYSA-N 431.555 4.849 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 408909854 INJJBJYIXJWLHN-OVCLIPMQSA-N 436.533 4.765 0 40 IJAB CCN1CCCCN(C(=O)CCC(F)(F)F)[C@@H](CC(C)C)COc2ccccc2C1=O 643582706 ITSYZXAJILVFRJ-SFHVURJKSA-N 442.522 4.907 0 40 IJAB O=C(Cc1ccc2c(c1)OCO2)N1CCCCCOc2ccccc2Oc2ncccc2C1 1615121479 YBDSRKSCECNZOP-UHFFFAOYSA-N 446.503 4.737 0 40 IJAB O=C1CC2(CCN(Cc3cccc(C(F)(F)F)c3Cl)CC2)Nc2ccccc2CN1 2037980948 OFZCJGBWMMYQFT-UHFFFAOYSA-N 437.893 4.825 0 40 IJAB COc1ccc(NC(=O)c2ccc(COc3ccccc3Br)o2)c(OC)c1 668216 UYNUJNGEXKCGHC-UHFFFAOYSA-N 432.270 4.891 0 40 IJAB C[C@H]1CCc2c(sc3ncn4c(SCc5cc(=O)[nH]c6ccccc56)nnc4c23)C1 929588 PLMBTDBYYVFLPX-LBPRGKRZSA-N 433.562 4.598 0 40 IJAB COc1ccc(C(=O)c2s/c(=N\c3ccccc3)c3nn(-c4ccccc4)cnc2-3)cc1 1413111 UBOJBQOMNXOZGG-RFBIWTDZSA-N 438.512 4.906 0 40 IJAB CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1 1459948 ADEKRSNZHGRTAP-INIZCTEOSA-N 435.351 4.698 0 40 IJAB CC(C)NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 2287862 IAENZIJVNOMJIH-PSASIEDQSA-N 437.285 4.506 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2403260 DQUGIDXNVHOFID-HXUWFJFHSA-N 447.516 4.664 0 40 IJAB CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 2425571 CZKKAYMKKGTMTR-UHFFFAOYSA-N 434.521 4.745 0 40 IJAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 2453712 QFZOJLUSIQTNQP-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB CCOC(=O)[C@@H](C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1 2720942 WCPOBVBFCQPZKH-GFCCVEGCSA-N 427.913 4.564 0 40 IJAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)c1ccccc1 2964364 VLBCDKTVMXPTHC-NRFANRHFSA-N 425.513 4.504 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(-c2ccncc2)n1C)c1ccccc1 3308105 UHYBNNFWRSGGBS-OAQYLSRUSA-N 445.548 4.666 0 40 IJAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)sc(C)c1CC 3344265 YOHHBNAHSBERNL-GFCCVEGCSA-N 449.594 4.777 0 40 IJAB O=C(COC(=O)c1ccc([C@H](O)c2ccccc2)cc1)c1ccc(Br)cc1 4119335 SCNQPDFWNSRKNF-OAQYLSRUSA-N 425.278 4.571 0 40 IJAB COc1ccccc1Cn1c(N)c(C(=O)OCc2ccccc2)c2nc3ccccc3nc21 8836594 DJHKOLYSSQJPJD-UHFFFAOYSA-N 438.487 4.581 0 40 IJAB Cc1cccc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c1 9167114 AFLCOHFCRXRMLZ-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-c2ccccc2F)o1 9245070 NXJCHKFRXSMROG-UHFFFAOYSA-N 434.389 4.994 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(F)c2)N1C[C@@H](O)c1ccccc1 9344845 GYMSSNWHVYYXQN-DENIHFKCSA-N 449.865 4.864 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1C 9364781 LTYBKJQOLIFZAL-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB Cc1cc(C(=O)CSc2ncnc3sccc23)c(C)n1Cc1ccc2c(c1)OCO2 9491935 ZRGGJQBPPGBLNO-UHFFFAOYSA-N 437.546 4.862 0 40 IJAB C[C@H](CNC(=O)c1ccc(CN2CCCCC2)cc1)c1nc2ccccc2n1C(F)F 10640585 XFPQPWVPTHRVSZ-QGZVFWFLSA-N 426.511 4.951 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)Nc2ccc(N3CCCC3=O)c(C)c2)c(Br)c1 10750693 DKLPQDVFWHCQFU-OAHLLOKOSA-N 430.346 4.632 0 40 IJAB COc1cc(OC)c(C2=CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)c(OC)c1 11061531 PCCKOKSVWPIJBD-UHFFFAOYSA-N 435.520 4.725 0 40 IJAB CCCOc1cc(Nc2ccc(NC(=O)Nc3ccc(OC)c(OC)c3)cc2)nc(C)n1 11613280 VMTBFPJBHZGONQ-UHFFFAOYSA-N 437.500 4.979 0 40 IJAB O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cccc(Br)c1 11847406 DDKXHGQEJYIHRB-UHFFFAOYSA-N 427.279 4.931 0 40 IJAB COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 12197018 BKUWZPLPHFMTCP-BKMJKUGQSA-N 446.503 4.963 0 40 IJAB Cc1ccc(Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)cc1C 12235168 PPSAHFCGILTBLE-UHFFFAOYSA-N 426.524 4.965 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1)CC(=O)Nc1ccc(Cl)cc1Cl 12630579 VMTJIMAROLDZPN-UHFFFAOYSA-N 430.282 4.561 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc12 12685248 LDRFKPFUBBNWMW-OAQYLSRUSA-N 448.567 4.598 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@H]2CCOc3ccccc32)cc1 12695036 FLRZGNSYWNURRB-QHCPKHFHSA-N 425.488 4.802 0 40 IJAB COc1ccc(C(=O)CCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1OC 12753833 HXTCWSALTFHPHH-HSZRJFAPSA-N 441.574 4.964 0 40 IJAB Cc1nc2c(cc(OC[C@H](O)COCc3ccc4c(c3)OCO4)c3ccsc32)s1 12985851 QMGMRXDVUJBCIP-CQSZACIVSA-N 429.519 4.505 0 40 IJAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)c(C)c1 13149553 NIAGTRSETWADQR-UHFFFAOYSA-N 431.488 4.647 0 40 IJAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1ncc(-c2ccc(F)cc2)o1 13164794 UAXWBTOIPHTZJC-SANMLTNESA-N 441.462 4.671 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N3C[C@@H](C)C[C@H](C)C3)c3ccccc3n2)cc1 14360786 FKVBGDZDRAKKPP-ROUUACIJSA-N 432.520 4.572 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2ccccc2F)sc2c1CC[C@H](C)C2 16043673 KBGJNWWIRMBKQY-LSDHHAIUSA-N 432.561 4.648 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-c1nc2ccccc2s1 16047979 FYJOTXWGQWNJIT-UHFFFAOYSA-N 440.521 4.905 0 40 IJAB CC1(C)[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]1C(=O)NCc1ccc(Cl)cc1 16577252 RKIOXTJPYYSHCE-PXNSSMCTSA-N 433.379 4.978 0 40 IJAB COc1ccc(NC(=O)Nc2nc(CCC(=O)NCCC3=CCCCC3)cs2)cc1 16849126 SCMMRRQENBMCGF-UHFFFAOYSA-N 428.558 4.735 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3nccc4ccccc34)C2)n1 19694017 WRRJQEQCGSWRRD-OAQYLSRUSA-N 437.547 4.778 0 40 IJAB COc1cccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3C)(C(N)=O)CC2)c1 19700054 HNDOOVKSQZCZBO-UHFFFAOYSA-N 442.559 4.621 0 40 IJAB CCN(CC)[C@H]1C[C@@H](c2ccc(NC(=O)Cn3nc(C)cc3C)cc2)O[C@@H](C(C)C)C1 19711765 QDMVHICVIUZPSF-SMIHKQSGSA-N 426.605 4.725 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(Cl)cc2)n2c1nc1ccccc12 20638186 WAPHPHQCZQDPFH-VQTJNVASSA-N 425.916 4.605 0 40 IJAB Cc1sc2nc(CN3CCCC3)nc(Sc3nc(Cc4cccs4)n[nH]3)c2c1C 23618287 XIGBKXDIVGVECF-UHFFFAOYSA-N 442.639 4.826 0 40 IJAB Cc1ccc([C@H](C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)o1 23955698 IWLXGMNJERNEGH-ZBFHGGJFSA-N 426.586 4.723 0 40 IJAB O=S(=O)(/C=C/c1ccccc1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 24831174 QPTTTYVBKRVUKK-WYMLVPIESA-N 428.945 4.738 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nc(CN2CCC(C)CC2)cs1 25011417 IPUXWEVIPXBBLO-UHFFFAOYSA-N 429.977 4.775 0 40 IJAB Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(Br)cc1)S2 27525574 REJXAPRIVDGNCY-RDJZCZTQSA-N 449.761 4.644 0 40 IJAB COc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3N3CCCCC3)C(=O)O2)cc1 27572930 AYAAJVZXAJXHQX-XQNSMLJCSA-N 427.504 4.887 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(-n3cc(Br)cn3)cc2)cc1OCC 27918057 SHMSQEFGNHLREU-UHFFFAOYSA-N 430.302 4.685 0 40 IJAB Cc1nn(Cc2ccc(C(=O)Nc3nc4c(s3)C[C@H](C)CC4)o2)c(C)c1Br 28227824 YREKORMDMAYGAQ-SNVBAGLBSA-N 449.374 4.737 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Cn2cncn2)cc1 29026785 JQWXAEMXZGXAQO-UHFFFAOYSA-N 429.446 4.588 0 40 IJAB CC(=O)N/C(=C/c1ccccc1)C(=O)O[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 57322577 KGRSPDOWHRHVCX-IMKZUMICSA-N 442.515 4.704 0 40 IJAB C[C@H](Nc1ccc2c(c1)OCO2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 57713334 IDTRETYEYJRGPY-LIRRHRJNSA-N 437.883 4.840 0 40 IJAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]12 59433378 NUVFSLFCRDNRGN-QDBPJBAASA-N 437.495 4.573 0 40 IJAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCC4=CCCCC4)ccn3n2)cc1 67260955 IBXYCJBWRCKWRG-UHFFFAOYSA-N 432.568 4.683 0 40 IJAB COc1cccc(C(=O)N2CCC[C@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)n3)C2)c1 72374828 GUEWCBHCSCPULU-FQEVSTJZSA-N 431.540 4.569 0 40 IJAB COc1cccc(C2=NN(C(C)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccco3)C2)c1 95116626 CQPPLDQUCUUZFC-QHCPKHFHSA-N 426.476 4.839 0 40 IJAB COc1ccc(-c2nc3ccc(NC(=S)NC(=O)c4cccc(C)c4)cc3o2)cc1OC 98086947 NFMZKOULGVXKFP-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB Cc1ccc(-n2nc3c4cc(C(=O)NCc5cccc(Cl)c5)ccc4[nH]cc-3c2=O)cc1 101281899 OKGVXUXGYCPFSV-UHFFFAOYSA-N 442.906 4.710 0 40 IJAB CCCN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2OC)C1=O 107965990 MXYLCINWHRTQQH-IZZDOVSWSA-N 435.137 4.667 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 138529751 VVESEVYQJXYECR-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB COc1ccc(CCC(=O)NCc2cncc(-c3ccsc3)c2)cc1Br 206945083 LGMXOINGKQTNIJ-UHFFFAOYSA-N 431.355 4.830 0 40 IJAB C[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(F)cc1 216274522 NBHVBBDCSGBLLM-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)cc1C 219109830 AJHNGJFYCPVDOE-SFTDATJTSA-N 437.005 4.769 0 40 IJAB C[C@@H]1CCCN(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)cc2)C1 219242157 AVCVIMFBXBPEEZ-QGZVFWFLSA-N 438.959 4.894 0 40 IJAB COc1ccc2c(c1)CCC[C@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 222690971 TTXRYIBUBPHKGZ-LEYFIJQKSA-N 432.545 4.721 0 40 IJAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223470418 GFWZUOHKHWUBOZ-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB CCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2Cl)cc1 224230006 UFIYQXIUZCNWRJ-UHFFFAOYSA-N 428.941 4.980 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(N2CCCC2)cc1 224908690 BSPQNXCKCHVWSH-UHFFFAOYSA-N 449.576 4.505 0 40 IJAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224954825 NEEGFZOPDCCIQO-NRFANRHFSA-N 436.596 4.721 0 40 IJAB O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Br)cc1 225269905 PENJJNHWJAAYOE-UHFFFAOYSA-N 428.311 4.793 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225651946 YKCPBXOKBCSMLE-QGZVFWFLSA-N 449.016 4.773 0 40 IJAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972326 ARFVXNDFCJEQFL-UHFFFAOYSA-N 449.546 4.894 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)CC1 257209315 BPWQTPDFSAUZFZ-DNQXCXABSA-N 448.582 4.826 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CCCC2)CC1 257259889 LANJWAHYWGHBGX-UHFFFAOYSA-N 433.596 4.615 0 40 IJAB COc1cccc(Cc2cc(C)nc([C@@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)c2)c1 257277684 NYZFJFHXAICEMF-MHZLTWQESA-N 448.611 4.957 0 40 IJAB O=C(O)CC[C@H](c1ccccc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 408611613 UMZVTGLOKVYNJC-RUZDIDTESA-N 442.559 4.569 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 408908932 ZATABWBUQDWCDU-UHFFFAOYSA-N 426.563 4.835 0 40 IJAB CCn1c(NCc2sc(N3CCOCC3)nc2-c2ccccc2)nc2ccc(F)cc21 680961898 NSRAALNVAYWALL-UHFFFAOYSA-N 437.544 4.768 0 40 IJAB COc1ccc(C(=O)N2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1F 2037912511 MZMFKMOMMQRCAB-HSZRJFAPSA-N 435.923 4.541 0 40 IJAB CCOC(=O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1 916436 YIOLUAFBOFWFMX-UHFFFAOYSA-N 433.533 4.714 0 40 IJAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 923196 LWUNCXNOIFGAAX-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(C)C)cc3)C2)cc1Cl 1363650 ZGYAXXBIQVNPHY-SFHVURJKSA-N 434.989 4.811 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)c1C 3420236 XKHVVWZVFWUZDX-UHFFFAOYSA-N 436.987 4.781 0 40 IJAB O=C1OCC[C@H]1Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 3447071 ZNTMTXACLPNZRA-GOSISDBHSA-N 434.542 4.581 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)cc1C 3464321 BEHJCVHZNFETLY-IAGOWNOFSA-N 435.593 4.599 0 40 IJAB C[C@H](Cc1ccccc1)N(C)CCCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21 4214180 FYVHKPBTSMGGBG-OAQYLSRUSA-N 449.620 4.916 0 40 IJAB in-man FC(F)(F)c1ccc(-c2nc(-c3ccncc3)ncc2-c2nnnn2-c2ccccc2)cc1 8445477 BJGMBTSMURORLO-UHFFFAOYSA-N 445.408 4.867 0 40 IJAB COc1cc2nc(NCc3ccccc3Cl)n3nc(-c4cccnc4)nc3c2cc1OC 8604729 NPMZVGQKTYJQGQ-UHFFFAOYSA-N 446.898 4.622 0 40 IJAB aggregator O=C(Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1F)c1ccc(Cl)cc1 8810018 RLMHMVSEPAQGKJ-UHFFFAOYSA-N 436.936 4.900 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1C 8920630 WCVNMCGSWYDSED-UHFFFAOYSA-N 435.940 4.818 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1F 8961339 HKCZQUHAUFFGPH-UHFFFAOYSA-N 442.468 4.692 0 40 IJAB Cc1ccc(NC(=O)[C@H]2C(=O)N(Cc3ccccc3)[C@]3(C)C[C@H]2c2ccccc2O3)cc1 9041138 JKISLDIHZYPIGE-DPPGTGKWSA-N 426.516 4.875 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)cc3)o2)cc1 9156071 BBKZVYGSDHJQRO-KRWDZBQOSA-N 441.487 4.974 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)cc1Br 9198571 NPWBXTJKHNAQHD-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2cnn(Cc3ccccc3)c2)cc1 9208735 MYRSPJPTBPEXBQ-SANMLTNESA-N 438.531 4.749 0 40 IJAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3)CC2=O)c1 9210282 ZBPSKDXLTYZFEI-LJQANCHMSA-N 427.504 4.644 0 40 IJAB CCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccccc3OC(F)F)=NN12 9210707 IKPBZSVQIRLXAP-LJQANCHMSA-N 443.494 4.652 0 40 IJAB CC(C)(C)c1csc(-c2ccc(OCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)cc2)n1 9481136 XWBYZWCWNUAFHG-UHFFFAOYSA-N 437.565 4.933 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(N2CCCC2)cc1 9728541 DGZVDMNDQIWWCE-UHFFFAOYSA-N 437.544 4.750 0 40 IJAB CCCCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(oc3ccccc32)c1=O 9749478 PREROCMYLMMHKS-UHFFFAOYSA-N 443.475 4.952 0 40 IJAB Cc1oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc2c(=O)c1-c1ccccc1 9872587 RCDVNHDKSJJLJM-UHFFFAOYSA-N 425.484 4.732 0 40 IJAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(OC)cc3)nc2s1 9970686 HBNJUGLYZXEIKV-UHFFFAOYSA-N 440.546 4.645 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 9970903 PAIBDTSJQSBQLA-NEPJUHHUSA-N 435.471 4.801 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 10024378 DVQUZPUYDAEWIF-HZPDHXFCSA-N 441.984 4.921 0 40 IJAB CC[C@@H](c1nnc(SCc2nc(-c3ccc(C)cc3)no2)n1Cc1ccccc1)N(C)C 10213468 BNJVFHBENSOQOF-FQEVSTJZSA-N 448.596 4.990 0 40 IJAB CCN(C(=O)CSc1nnc(Cc2ccc(OC)cc2)o1)c1cccc2ccccc12 11649874 LTUGAFXSWXYPBG-UHFFFAOYSA-N 433.533 4.967 0 40 IJAB Cc1ccc(C(=O)OCc2nc(-c3ccccc3Cl)no2)cc1NC(=O)c1ccco1 12993759 MUCXEPBTJQBZEU-UHFFFAOYSA-N 437.839 4.901 0 40 IJAB COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCc2ccccc2C(F)(F)F)C(C)C)cc1 13097484 AIKWWHNPCPKOSV-BGVYSJOJSA-N 435.442 4.611 0 40 IJAB CCC(=O)N(c1nnc(SCC(=O)N[C@@H](C)c2ccc3ccccc3c2)s1)C1CC1 13109797 MFAKAIGYFVFZJF-AWEZNQCLSA-N 440.594 4.566 0 40 IJAB C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccncc4)nc4ccccc34)c2C(N)=O)C1 13321895 GQDMGQXULCBDOE-AWEZNQCLSA-N 442.544 4.834 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NC4CCCCC4)n12)CC[C@@H](C)C3 13499776 ZAYYCQZEIVXZPC-CYBMUJFWSA-N 443.642 4.567 0 40 IJAB COC(=O)c1c(NC(=O)N2CCC(Cc3ccccc3)CC2)sc2c1CC(C)(C)OC2 13608127 YUPOKOZJDAQBSR-UHFFFAOYSA-N 442.581 4.873 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(OC)cc3)n2CC)cc1 13871564 SUKWHTRYVGLRCS-INIZCTEOSA-N 440.569 4.740 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 13880093 KZZMSXYQFYFGBU-UHFFFAOYSA-N 431.517 4.515 0 40 IJAB C[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1Cc1ccc(Cl)c(Cl)c1 13991923 HITMOMIPLSSFHT-INIZCTEOSA-N 447.362 4.955 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(Br)c1 15961925 WZHXLWIBTOHFPS-UHFFFAOYSA-N 429.236 4.557 0 40 IJAB CCN(C[C@@H](O)c1cccc(O)c1)C[C@@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1 16044689 NCSPTPQAGTVGTB-XNMGPUDCSA-N 449.591 4.513 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC(=O)Nc1ccccc1 16058452 VNAMZKKTGARMTP-UHFFFAOYSA-N 441.516 4.646 0 40 IJAB Cc1ccccc1-c1noc(-c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)n1 16846556 KZWRUGCYMYIWJE-UHFFFAOYSA-N 429.498 4.738 0 40 IJAB Cc1ncc(-c2ccncc2)c(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1 19286902 WEYXJTMFHKEDGL-UHFFFAOYSA-N 426.442 4.886 0 40 IJAB O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccc(F)c(F)c3)CC[C@@H]21 19292954 CYKCENRBQKWVLY-JTAQYXEDSA-N 439.531 4.552 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c(C3CCN(C(=O)COc4ccccn4)CC3)noc2n1 19452134 KEBQSDMSGLXPPV-UHFFFAOYSA-N 448.445 4.545 0 40 IJAB CCc1cc(C(=O)N2CCC(c3cc4nc(C(C)(C)C)cc(C(F)(F)F)n4n3)CC2)no1 19522599 YOMHTSILEQFYCV-UHFFFAOYSA-N 449.477 4.616 0 40 IJAB COc1cccc2cc(CN3CCC[C@@H](c4cc(N(C)C)nc(-c5cccnc5)n4)C3)oc12 19584426 IYKJSCOHPZVIDU-HXUWFJFHSA-N 443.551 4.739 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(CCCc2ccccc2)CC1 19700102 KYSVQKGWLNDCDW-UHFFFAOYSA-N 427.592 4.752 0 40 IJAB CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCCCN2Cc2ccc(Cl)c(Cl)c2)n1 19709745 MUAUMGYCDIIZCL-IBGZPJMESA-N 436.387 4.531 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(F)c(Cl)c3)c2)CC1 20062685 NVECTCITPZEWKL-UHFFFAOYSA-N 445.343 4.805 0 40 IJAB O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1 20676241 WLZZSNUSSFDBDD-AREMUKBSSA-N 425.532 4.778 0 40 IJAB COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)n2)cc1 26095059 HYGZYLRUEWNXFY-UHFFFAOYSA-N 448.529 4.798 0 40 IJAB CCCc1c(C(=O)c2ccc(Cl)cc2)sc2nc(=O)c(-c3ccc(OC)cc3)nn12 27526365 BADOMJXOMOPGOE-UHFFFAOYSA-N 439.924 4.664 0 40 IJAB CCOc1cc(/C=C/C(=O)O[C@@H](C(=O)N(CC)CC)c2ccccc2)cc(Cl)c1OC 32741676 OTZSVMSVNJMYES-DGXIYAMASA-N 445.943 4.913 0 40 IJAB CCCn1c(SCc2nc(-c3ccco3)no2)nc2ccc(Br)cc2c1=O 32754540 LBYAVFPBCYTKQV-UHFFFAOYSA-N 447.314 4.504 0 40 IJAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4cccc5ccccc45)CC3)n2)cc1 32809964 PBJAYTMQOUMHMN-LJQANCHMSA-N 426.520 4.717 0 40 IJAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2cc(Cl)ccc2o1 33653260 SQCXOESGNXJPRR-UHFFFAOYSA-N 440.956 4.816 0 40 IJAB COc1ccc(CNC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)cc1 35292063 PQQXKVVBIIZFPS-UHFFFAOYSA-N 445.544 4.626 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1ccc(Nc2cc(-n3cccn3)nc(C)n2)cc1 35597386 FNQCWHGHAKNVQW-UHFFFAOYSA-N 429.484 4.675 0 40 IJAB Cc1ccc([C@@H](NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2cccs2)cc1 57289792 PPMHBSOESOCOKT-JOCHJYFZSA-N 437.956 4.608 0 40 IJAB COc1ccc(Br)c(C(=O)N2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)c1 70635476 LXBIUGNEQICNIN-KRWDZBQOSA-N 444.247 4.690 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Oc1cccnc1Br 71824320 XOOAONJRZPGSBH-MDZDMXLPSA-N 432.705 4.670 0 40 IJAB Cc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)N[C@@H](C)c1nc3ccccc3n1C(C)C)CC2 84286957 BOMQBFUUDOITNM-DZGCQCFKSA-N 445.489 4.717 0 40 IJAB CC1=C(CC(=O)NCc2cccnc2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101375765 ZJETYOGXSUWTAS-QYTKIBOQSA-N 446.547 4.992 0 40 IJAB CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)n2)cc1 103138044 WLLDHXBPVIWSMT-WBAXXEDZSA-N 440.565 4.638 0 40 IJAB COC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1 106724844 ZFCJAXDLOXBOEO-BKUYFWCQSA-N 433.485 4.628 0 40 IJAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)Cc4ccccc4)cc3)C2=O)cc1C 113628366 ZJLKXUUOPXJGEN-HSZRJFAPSA-N 444.556 4.909 0 40 IJAB CCOC(=O)c1cn(Cc2ccc(Br)cc2)c2cc(Cl)c(F)cc2c1=O 199733212 XWWBWDRCGVAHJD-UHFFFAOYSA-N 438.680 4.782 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)NCCSCc1ccccc1F 218856009 UDPRAHXKULFVQO-UHFFFAOYSA-N 432.742 4.670 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 222686631 AYGUNQJMPRBUFU-HNNXBMFYSA-N 439.408 4.947 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223180971 VLFOXNUNKLGFCQ-FQEVSTJZSA-N 445.003 4.978 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)cc1 223188245 OIQCJMDKXJQJHY-QZTJIDSGSA-N 445.401 4.632 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 224060112 ORBLMNIOPYQSJF-GOSISDBHSA-N 434.577 4.738 0 40 IJAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(C)c(C)c1 224293801 DQTHPCAXVGVUHM-UHFFFAOYSA-N 444.575 4.849 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224344018 SNUKJIUAXMUENO-HXUWFJFHSA-N 436.980 4.656 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(OC)c2)S(C)(=O)=O)cc1 224692687 TWXGVRUQPJELQM-IBGZPJMESA-N 446.613 4.608 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)c1 224700720 ZNVKBPBBWGCUTP-IBGZPJMESA-N 442.600 4.843 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224766996 RXMOTRBVXZOKBL-VWLOTQADSA-N 432.539 4.533 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224968573 ZVCIEEBKDGVSOB-GOSISDBHSA-N 442.987 4.757 0 40 IJAB COc1ccc2c(c1)CCC[C@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 225064932 NLPNAAXLSSPAPH-KDYMBEQYSA-N 430.504 4.561 0 40 IJAB S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCCO2 225341490 GRSQGBSYGQXOLG-UHFFFAOYSA-N 429.394 4.984 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)C(C)C 225596488 VPKIZFSGSDWDME-UHFFFAOYSA-N 432.489 4.823 0 40 IJAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C[C@@H]1Cc1ccccc1 257272223 NBMWEABVFIDAMD-VWLOTQADSA-N 444.619 4.971 0 40 IJAB CC(C)(NC(=O)c1ccccc1F)C(=O)N1CCC[C@@H](Cc2ccc3cnccc3c2)CC1 257285084 PFOPMAXMQBOSAY-LJQANCHMSA-N 447.554 4.754 0 40 IJAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@@]2(C[C@@H](Oc3ccccc3)CO2)C1 257304853 SNKDCLVYFBSKQA-SHQCIBLASA-N 446.522 4.654 0 40 IJAB COc1cccc(C(=S)NCc2ccc3c(c2)OCO3)c1OCc1ccc(F)cc1 408572313 GBNIGXSBLADSFA-UHFFFAOYSA-N 425.481 4.607 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408707916 MNNQFZSUDHIYRT-XMMPIXPASA-N 426.560 4.940 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)o2)cc1 409013391 KEGYQYAVLSRXPA-UHFFFAOYSA-N 447.944 4.646 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccccc2F)cc1 409060041 UZHPMHACKKLDLG-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C)cc1 409075094 UGFDQDKODJWWOT-LPYMAVHISA-N 446.478 4.815 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c2ccccc12 409171389 AGOLMMGURPRZSE-FYJGNVAPSA-N 432.501 4.832 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)N1CCc2ccccc2C1 409354333 CLCLGNFYQDUQDY-LICLKQGHSA-N 447.343 4.615 0 40 IJAB CCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccccc1F 1505840507 IBTIFOORJSCACJ-BQYQJAHWSA-N 442.224 4.506 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccccc2C)c1C 778385 FCPHOLUEPHQTPG-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1cnccn1 1332093 DQLJVEXNNPMZAM-HSZRJFAPSA-N 444.466 4.540 0 40 IJAB CC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2118198 CETZAPMPQVUURJ-FQEVSTJZSA-N 447.487 4.653 0 40 IJAB biogenic COc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1 2692666 UBMFDOQNAZZTQD-UHFFFAOYSA-N 437.904 4.961 0 40 IJAB O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1Cl 4195736 SMYSKMXYRSIGPB-ALICBKBLSA-N 430.287 4.748 0 40 IJAB COC[C@@H](C)n1c(S[C@@H](C)c2nnc(-c3cccc(C)c3)o2)nc2ccccc2c1=O 8942045 VMNAQYUTTAMDON-CVEARBPZSA-N 436.537 4.816 0 40 IJAB Cc1sc(-c2cccc(NC(=O)C3CC3)c2)nc1-c1ccc(NS(C)(=O)=O)cc1 9203938 UZCSUSKJZIIYPL-UHFFFAOYSA-N 427.551 4.506 0 40 IJAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(c2ccccc2)c2nc(C)cs2)c1 9244511 BRCLFKQZDUTVIA-UHFFFAOYSA-N 436.566 4.501 0 40 IJAB Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9292013 VOJIKKIHFNFQCI-PKTZIBPZSA-N 427.895 4.848 0 40 IJAB CCOc1ccc([C@H]2CCCN2C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 9412544 UOPQLJODLAMWLA-XMMPIXPASA-N 439.515 4.762 0 40 IJAB CCCn1c(SCc2cn3c(C)cc(C)nc3n2)nc2sc3c(c2c1=O)CCCC3 9441510 YGKFAHFHNGMPRE-UHFFFAOYSA-N 439.610 4.699 0 40 IJAB COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1C 9447496 GZQUASSQPXJQJI-KRWDZBQOSA-N 429.567 4.688 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 9459773 KCMAMNUMXUSIMJ-UHFFFAOYSA-N 443.891 4.505 0 40 IJAB Fc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1 9527731 XQJUKGXQVFARFN-UHFFFAOYSA-N 448.523 4.548 0 40 IJAB Cc1ccc2nc(NC(=O)CSc3ccc(-c4sc(C)nc4C)nn3)sc2c1 9577972 IXAJJUVYTHWEMA-UHFFFAOYSA-N 427.580 4.866 0 40 IJAB COc1ccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)cc1 9679087 UHDGXDIUQFQCHC-HSZRJFAPSA-N 425.444 4.533 0 40 IJAB Cc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccccc4C(F)(F)F)n3n2)cc1 9829096 SGWWFJIVHWWHBR-UHFFFAOYSA-N 443.454 4.849 0 40 IJAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 9971994 JFXDMVZBPVMDTD-UHFFFAOYSA-N 448.894 4.618 0 40 IJAB Cc1ccc(Nc2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)s2)c(C)c1 12524880 IQRGLHZHOZDTCL-LJQANCHMSA-N 440.594 4.591 0 40 IJAB COc1cc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc(Cl)c1OC 12628365 OEXTZCCXRCWXIC-HXUWFJFHSA-N 449.938 4.958 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(Br)cc1F 12778444 NHAJTGVNILQYCK-UHFFFAOYSA-N 427.701 4.651 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](N[C@@H](C)c1ccc(-n2cncn2)cc1)c1ccccc1 12780766 PLFZQWQVIPNSTO-DFBJGRDBSA-N 441.535 4.615 0 40 IJAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 12975313 LSXUZQIELDFCBR-ZDUSSCGKSA-N 426.485 4.883 0 40 IJAB O=S(=O)(N[C@@H](c1ccc(F)cc1)c1cccs1)c1ccccc1Br 12979144 DZVOAARQMQAOJH-KRWDZBQOSA-N 426.332 4.718 0 40 IJAB CN(c1cccc(NC(=O)N2c3ccccc3Sc3ccccc32)c1)S(C)(=O)=O 13717187 XRLMHMIDECWHTP-UHFFFAOYSA-N 425.535 4.917 0 40 IJAB COC[C@H](C)n1c(SCc2nc3ccccc3n2C(F)F)nc2ccccc2c1=O 14902530 UTVLWXKGQFOLBP-ZDUSSCGKSA-N 430.480 4.641 0 40 IJAB CCOc1c(Br)cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)cc1OC 15651156 IXCYTPVUZMEXOU-UHFFFAOYSA-N 446.263 4.848 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1 15880689 KFJWFLDGMFNYMW-ZDUSSCGKSA-N 426.929 4.961 0 40 IJAB CC(=O)Nc1ccc2c(COC(=O)c3oc4ccccc4c3COC(C)C)cc(=O)oc2c1 16045600 PTPKNYDWFROWFJ-UHFFFAOYSA-N 449.459 4.780 0 40 IJAB CCc1ccccc1Nc1nc([C@@H]2CCCN(C(=O)c3cnn(C)c3C)C2)c2sccn12 19523111 BAVLUZYXCVLXCX-GOSISDBHSA-N 448.596 4.764 0 40 IJAB COc1cccc(-c2cc(C)nc(C3CCN(C(=O)c4ccn(C(F)F)n4)CC3)c2)c1 19690852 JFWVGKOHOVZCCP-UHFFFAOYSA-N 426.467 4.677 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(Cc2ccccc2Cl)CC1 19700196 STDONUHLOZTITN-UHFFFAOYSA-N 433.983 4.973 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19703465 OTTRWRKAOYHUIX-HSZRJFAPSA-N 446.595 4.898 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc([C@H]4CCCN4CCc4ccccc4)nc32)cc1 19743116 ANVZSKGVKLTSJK-RUZDIDTESA-N 440.591 4.952 0 40 IJAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nnnn1-c1ccccc1 20353866 NREOUCVPNIGHMO-UHFFFAOYSA-N 431.908 4.975 0 40 IJAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccccc1 20582993 KGYKSTKAZBGOCQ-UHFFFAOYSA-N 434.546 4.573 0 40 IJAB CC[S@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 22227757 VZKTYAGTUMTVDS-NMEJYPJZSA-N 437.517 4.790 0 40 IJAB CC1CCN([C@@H](CNC(=O)c2c[nH]c(=S)n2-c2ccccc2)c2cccs2)CC1 22680943 LGYPHYMLZHVEBG-SFHVURJKSA-N 426.611 4.799 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N(Cc1cccnc1)Cc1ccco1 22844757 ODRMRRPTPUFPSN-UHFFFAOYSA-N 430.835 4.738 0 40 IJAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCc1ccc2c(c1)OCO2 24838906 MKTJOKZUAGVSEV-GOSISDBHSA-N 430.504 4.820 0 40 IJAB O=C(OCc1nc(-c2ccsc2)no1)C1CCN(C(=O)c2cccc3ccccc23)CC1 25309634 MFUOAZRPVZAIHU-UHFFFAOYSA-N 447.516 4.547 0 40 IJAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cc2c(nc3sccn32)s1 25339474 QFYKKSZCFUWIAT-UHFFFAOYSA-N 445.879 4.520 0 40 IJAB Cc1c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)oc2ccc(F)cc12 27995440 XEWOBYHTHXNXEZ-AWEZNQCLSA-N 442.512 4.592 0 40 IJAB COc1ccc(-c2nc(-c3cccc(NC(=O)Cc4ccc(F)cc4)c3)no2)cc1OC 28304126 LEBBRAAJXFVDFT-UHFFFAOYSA-N 433.439 4.741 0 40 IJAB CC(C)C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccccc1 30835535 KJSRDEHNPAVBJI-HSZRJFAPSA-N 428.598 4.520 0 40 IJAB Cc1nn(C)c2ncc(NC(=O)c3ccccc3CSc3nc4ccccc4o3)cc12 32899796 ABNUUDORVICUEA-UHFFFAOYSA-N 429.505 4.963 0 40 IJAB COc1ccc(C(=O)N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c(OC)c1 38534136 YVEBEXYJPOSYNA-UHFFFAOYSA-N 447.457 4.625 0 40 IJAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(SCc3cccnc3)cc2)CC1 40023332 HPXATAXNCPWCNJ-UHFFFAOYSA-N 427.570 4.960 0 40 IJAB CC(C)Oc1cccc(CNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1 44882626 ZJKMVSQAMMSYEE-UHFFFAOYSA-N 445.401 4.765 0 40 IJAB Cc1c(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cnn1-c1ccccc1 49509514 GQNNMVVYURDUNX-UHFFFAOYSA-N 428.517 4.697 0 40 IJAB CN(C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(Br)c1 57984971 JBFPNUJGSJNMCB-UHFFFAOYSA-N 442.279 4.742 0 40 IJAB C[C@@H]1CN(C(=O)C2(c3ccccc3)CCCC2)CC[C@H]1n1nc(-c2cccs2)ccc1=O 72335383 LUCONQBTXRPLFW-DENIHFKCSA-N 447.604 4.893 0 40 IJAB Cc1cc(Cc2ccccc2)cc([C@H]2CCCN(CC(=O)Nc3ccnn3C(C)C)C2)n1 72354171 RHGVCMHOUKLFDS-QHCPKHFHSA-N 431.584 4.576 0 40 IJAB O=C(N[C@@H]1CCCc2c1cnn2Cc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1 72396989 PPLVGQONTREBAM-JOCHJYFZSA-N 448.954 4.519 0 40 IJAB O=C1C[C@H](c2ccc(Cl)cc2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96115900 YYAVTOIZLUBRPZ-MRXNPFEDSA-N 434.831 4.966 0 40 IJAB biogenic Cc1cccn2c(=O)c3cc(C(=O)Nc4cccc(Cl)c4)n(Cc4ccccc4)c3nc12 96347432 ORZCORSJWLBGLB-UHFFFAOYSA-N 442.906 4.912 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 137696333 HBYJJLPYQCXVET-IBGZPJMESA-N 438.549 4.889 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C)c1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220692898 LRTOURVGSOLRFC-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 223516204 ZFWXKWBEQAQBAJ-NRFANRHFSA-N 426.626 4.604 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223725603 PZLIFKPPOMDHCJ-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224040071 RLWARQDEQFWRGP-OAQYLSRUSA-N 444.575 4.771 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCOC2CCCCC2)cc1 224162227 OFOMYDZNOFUGLP-XLNRJJMWSA-N 426.582 4.683 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1)c1ccccc1C 224178642 BXCXFTPCTGHEJG-HSZRJFAPSA-N 440.540 4.840 0 40 IJAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccccc1Cl 224482278 ZUBNRXKNGNHXAR-UHFFFAOYSA-N 439.895 4.976 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224809813 HAUAEUUGSRLTMN-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 225027034 BSQARFKXNVKBSO-FGZHOGPDSA-N 433.533 4.955 0 40 IJAB CCOc1ccc(CNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1OCC 225529503 LHGNLASZTWDXHZ-UHFFFAOYSA-N 441.597 4.597 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)ccc1Cl 225549318 PCDXUNGKYILZEM-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB COC(=O)c1cc(NC(=S)NCCCSCc2ccccc2F)ccc1Cl 225612695 VDNUTSLCCCASEP-UHFFFAOYSA-N 426.966 4.876 0 40 IJAB C[C@@H](NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 225979693 RDVGROZDFGLZHJ-QGZVFWFLSA-N 442.968 4.585 0 40 IJAB Cc1nc2cc(C(=O)N(CCC(=O)O)CCc3ccccc3)ccc2n1Cc1ccccc1 257303463 SHIUSZDCCFWIFW-UHFFFAOYSA-N 441.531 4.553 0 40 IJAB CC(C)C(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3ccnc4ccccc34)CC2)o1 257309258 UAGFTJPFIXCVTQ-QHCPKHFHSA-N 447.583 4.707 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 408548454 RWZQETOQLJDXBH-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1NC(=O)c1ccccc1F 408559774 YSTKYKWMZFLACT-UHFFFAOYSA-N 442.512 4.894 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c(C)c1 408593179 PLBSEUNZCIUSGX-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 409010539 FMTONFXBPQKJFK-LPYMAVHISA-N 446.478 4.815 0 40 IJAB CCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C)c(C)c1 409201089 LTYSPLYYQNNISH-UHFFFAOYSA-N 429.611 4.689 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1C 409362310 UBRHVVZTRIMAEI-GIJQJNRQSA-N 430.913 4.640 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 409411890 MXPNYBCUFOLDFE-UHFFFAOYSA-N 438.549 4.643 0 40 IJAB CC[C@@H](NC(=O)Cc1sc(-c2cccs2)nc1-c1ccccc1)[C@@H](O)C(F)(F)F 1137930766 BKQSWNXDTPNOSA-FZKQIMNGSA-N 440.512 4.899 0 40 IJAB O=C(C[C@H]1Cn2c(nc3ccccc32)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 1548338279 ZIDPYKDMGZFDES-SFHVURJKSA-N 444.922 4.882 0 40 IJAB CCCN1CCCCCCCN(C(=O)COc2ccccc2)c2ccc(C(=O)O)cc2C1 2037949712 SMRQYHVPAJMZPG-UHFFFAOYSA-N 438.568 4.973 0 40 IJAB COc1ccc(CNC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc1OC 661110 LFSLJSOUUBHPLF-UHFFFAOYSA-N 425.535 4.554 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1Cc1ccco1 904611 WOSJQDWSGDLDPY-UHFFFAOYSA-N 448.548 4.943 0 40 IJAB CC[C@@H](C)OC(=O)[C@H](C)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O 958422 RHQUUHOWSSSNTQ-ZBFHGGJFSA-N 441.553 4.538 0 40 IJAB COc1cc(/C=C/C(=O)Nc2ccc(I)cc2)ccc1OC(C)C 958981 NPCLSVFHMYSAHH-VZUCSPMQSA-N 437.277 4.739 0 40 IJAB O=C(Nc1ccc(I)cc1)c1ccccc1C(=O)c1ccccc1 1087264 PTUDBTISKNFBFH-UHFFFAOYSA-N 427.241 4.775 0 40 IJAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1 2360455 ICANMQWYZXZTIL-KRWDZBQOSA-N 444.564 4.969 0 40 IJAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 2438115 XJUXEFPGGBNUFE-QFIPXVFZSA-N 449.503 4.672 0 40 IJAB Cc1ccc2nc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)cc(=O)n2c1 2623666 IFVMUQXCSSCDHF-UHFFFAOYSA-N 445.573 4.664 0 40 IJAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1cccc(F)c1 4087484 KCNUMYHGJSUOJT-UHFFFAOYSA-N 428.577 4.562 0 40 IJAB COc1ccc(OCc2nnc(S[C@@H]3CCCCC3=O)n2-c2ccccc2F)cc1 8751807 BJPHICZNPBPHII-HXUWFJFHSA-N 427.501 4.598 0 40 IJAB CN1CCN(/N=C2\CC[C@]3(C)[C@H]4CC[C@]5(C)C(C6=CC(=O)OC6)=CC=C5[C@H]4CC[C@@H]3C2)CC1 8917851 ODDWMTINKZQETM-JIJMFPFNSA-N 449.639 4.572 0 40 IJAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1 9064609 BBKUNLHJKXJIOA-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)cc4)cc3O)nc2c1 9064880 RZRIIVCYGDSQBF-UHFFFAOYSA-N 447.516 4.898 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)cc2NC1=O 9417489 FEDSKVZUWRVKPJ-QGZVFWFLSA-N 438.487 4.570 0 40 IJAB COc1cccc2cc(-c3nnc(Nc4ccccc4Br)s3)c(=O)oc12 9554237 MZJXQJLVTMLLHR-UHFFFAOYSA-N 430.283 4.826 0 40 IJAB O=C(CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12)N1CCCc2ccccc21 9829049 ZQHWJCPMUIMSCP-UHFFFAOYSA-N 435.940 4.516 0 40 IJAB C[C@@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)c1nnc(-c2cccs2)o1 9990612 SJWBWXQDKYAQOE-MRVPVSSYSA-N 439.353 4.931 0 40 IJAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc12 10068620 BUSAHESPUKTRRT-UHFFFAOYSA-N 440.594 4.822 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2cccc(C(F)(F)F)c2)c1 12596265 YQGMHCUNGJMQMJ-UHFFFAOYSA-N 428.476 4.605 0 40 IJAB CN(CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1ccc(Br)s1 12651001 JSEYMRARQKUUQE-UHFFFAOYSA-N 436.419 4.962 0 40 IJAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N(CCc1ccccc1)Cc1ccccc1 12793941 AHUYKURPESSQKT-UHFFFAOYSA-N 429.488 4.568 0 40 IJAB Cc1ccc(-c2csc(CC3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)n2)cc1 12797465 DGJJKQBYTYBJTN-GOSISDBHSA-N 439.537 4.869 0 40 IJAB Cc1oc2cc3oc(=O)c(CC(=O)NC[C@@H]4CCCO4)c(C)c3cc2c1-c1ccccc1 12886771 VDZHVRULTYAQNF-SFHVURJKSA-N 431.488 4.661 0 40 IJAB biogenic O=C1C[C@@H](C(=O)NCCCCOc2ccc(OCc3ccccc3)cc2)c2ccccc2N1 12977429 JSPHSMJJWLJECR-XMMPIXPASA-N 444.531 4.667 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccccc3)[C@@H]2c2ccccc2OC)cc1 13114604 ISTVWKYPLFGXAJ-OZXSUGGESA-N 444.531 4.505 0 40 IJAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 13128457 IZHCEQFGDSUKCS-QHCPKHFHSA-N 426.472 4.520 0 40 IJAB Cc1cccc(-c2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)n2C)c1 13148442 FJTNRIBFPZJAMC-ZDUSSCGKSA-N 437.594 4.506 0 40 IJAB Cc1ccc(OCc2nnc(NC(=O)c3ncoc3-c3cccc(Cl)c3)s2)cc1 13565452 FIEBBFSWKFKHLF-UHFFFAOYSA-N 426.885 4.986 0 40 IJAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccccc2OC)cc1Cl 13609671 KAIYHVRPLHLJSR-UHFFFAOYSA-N 448.906 4.776 0 40 IJAB COc1cc(CN(C(=O)COc2ccc(Cl)c(C)c2)C2CC2)ccc1OC(F)F 15616345 DTRBDPZHDMXWGK-UHFFFAOYSA-N 425.859 4.828 0 40 IJAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N(C)Cc1ccco1 15767324 YXIZBMNXKWOLAJ-CCEZHUSRSA-N 427.504 4.872 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C)c(C)c2)c1 16637075 YFDKSKUZPQSUEL-UHFFFAOYSA-N 433.961 4.587 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cc1C 17053182 OKKFGBXHECWJDN-UHFFFAOYSA-N 426.563 4.759 0 40 IJAB O=C(C1CCC1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)C1 19294066 MNMSAOMINUBQME-LJQANCHMSA-N 431.515 4.927 0 40 IJAB CCc1cc([C@@H](c2ccc(OC)cc2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 19880657 CEFZBYWDQNHLIR-HSZRJFAPSA-N 436.577 4.993 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c1C 19943559 UAVFRECRNWXJEC-UHFFFAOYSA-N 427.397 4.738 0 40 IJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 20327195 HBMIILHCQYLJAT-LJQANCHMSA-N 444.597 4.699 0 40 IJAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 22518197 XUCDYFPMIKGKEB-HXUWFJFHSA-N 434.989 4.786 0 40 IJAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1cccc(OCc2ccccc2)c1 32127390 NQWYRWRABSEHKH-UHFFFAOYSA-N 445.544 4.964 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 33623175 WZOBPEJQWXEWNH-UHFFFAOYSA-N 446.576 4.883 0 40 IJAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(Cc2cccc(Cl)c2)CC1 38831288 HJFOPGXSEFPCIY-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 59502180 UNEAQEOMHURMIE-UHFFFAOYSA-N 425.271 4.894 0 40 IJAB CSc1ccc(CNc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 67288355 VHWSCSIAMAVMQZ-UHFFFAOYSA-N 427.957 4.695 0 40 IJAB C[C@H](CC(=O)O[C@H](c1ccccc1C(F)(F)F)C(F)(F)F)NC(=O)C1CCCC1 72310825 KWJCPHTVEHUYSK-BDJLRTHQSA-N 425.369 4.937 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)c4ccc5ncccc5c4)C3)cc(C(F)(F)F)n2n1 72340929 UCLUFMGUYXQOTJ-KRWDZBQOSA-N 439.441 4.625 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)CCOc3ccccc3C)n2)s1 72375622 GYWBVPXWGYDLAN-GOSISDBHSA-N 437.569 4.680 0 40 IJAB CC(C)(C)C1CCC(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)(n2cccc2)CC1 85878661 HHUBVOMUZLNONT-GKUXXJBQSA-N 435.612 4.617 0 40 IJAB biogenic CCOC(=O)c1[nH]c(C)c(C(=O)NCCc2nc(-c3ccc(Cl)cc3)cs2)c1C 95479713 PJCRXVADBPYPHF-UHFFFAOYSA-N 431.945 4.558 0 40 IJAB OC1(c2cccnc2)[C@@H]2CCC[C@@H]1CN(Cc1ccccc1OCc1cccc(F)c1)C2 100148612 QXYGCESCLMASBN-DNQXCXABSA-N 432.539 4.919 0 40 IJAB Cc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)c(C)c5)nc-4c3c2)cc1 101282118 BLIXUWKUMOMDJS-UHFFFAOYSA-N 436.515 4.674 0 40 IJAB Cc1cc2c(cc1C)N(CC(=O)N1CCc3ccccc3C1)C(=O)CC(c1cccs1)=N2 101947718 QIWUQFOKDSMOBX-UHFFFAOYSA-N 443.572 4.807 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N[C@H](c2ccccc2)c2cccs2)c1 102476770 QIUMSRDWUJNJBT-PXDATVDWSA-N 436.577 4.808 0 40 IJAB COc1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 216242762 MNONUHAISVSSKR-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220731443 ALYZOJLRBRMBRT-GOSISDBHSA-N 429.369 4.794 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1 222574560 IRMBJOQTBKBDMD-QHCPKHFHSA-N 430.614 4.753 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3cccc4ccccc34)c2)cc1 224278394 HZNCPFUTQOZUFS-UHFFFAOYSA-N 446.528 4.926 0 40 IJAB COc1cccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224445314 AVTFAJKVJGZCAY-HXUWFJFHSA-N 442.625 4.508 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224453163 MKPWKHWAODGQBE-FQEVSTJZSA-N 436.577 4.697 0 40 IJAB CN(c1ccc(C(=O)NCc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224492736 QNJNGPUABBNKPK-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224544908 QESPGERPUFKVJR-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224547263 GKMSGORKQRZVOM-QFIPXVFZSA-N 430.589 4.639 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225033772 DIBNJDDSOKERQA-XMMPIXPASA-N 436.596 4.939 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 225671516 YBPRBFZOTHEPMO-FQEVSTJZSA-N 445.003 4.834 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 225675239 VEKHABNOPLHXLX-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257323259 WJJULJITCRESQU-HSZRJFAPSA-N 443.482 4.624 0 40 IJAB S=C(c1ccc(OCc2ccccc2Cl)c(Br)c1)N1CCOCC1 408577235 RZXGNECLCNRWMM-UHFFFAOYSA-N 426.763 4.689 0 40 IJAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3c(Cl)cccc3Cl)CC2)c1 408969516 PECYSUJDRIHPHD-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CCOc1ccc(F)cc1)C2 643576440 ZNZADSFNUNEHSH-PKTZIBPZSA-N 439.575 4.680 0 40 IJAB O=C1O[C@@]2(CCN(C(=O)C3(c4cccc(F)c4)CCCC3)C2)CN1c1cccc(Cl)c1 1848355858 NRCJLPRDPBESBT-HSZRJFAPSA-N 442.918 4.919 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 829749 DYDITBBRIJIUOD-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccco3)C3CCCCC3)cc2c1 879379 GJMNAEHFZWFAIY-UHFFFAOYSA-N 439.581 4.729 0 40 IJAB COc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 1288280 CFYRBXWELCSVPY-LZGFCCKTSA-N 427.806 4.951 0 40 IJAB CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)c(Cl)c1Cl 1382668 LVRJIVMMPHNMNU-UHFFFAOYSA-N 437.142 4.802 0 40 IJAB O=c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cn1Cc1ccc(Cl)c(Cl)c1 1396489 MNPLIUSEUITYQS-UHFFFAOYSA-N 443.739 4.658 0 40 IJAB O=C(Cc1c(Sc2ccccc2)c2ccccc2n1Cc1ccccc1)NCCCO 2194001 AURKHJMRYKGQPK-UHFFFAOYSA-N 430.573 4.882 0 40 IJAB CC(C)Cc1nc2sc3c(NC[C@@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2 2296130 RUQOVRQEJCTSCO-AWEZNQCLSA-N 426.586 4.880 0 40 IJAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccccc1 2720851 OYTDKQUVHFUGBY-UHFFFAOYSA-N 444.491 4.737 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccccc1Cl 3059391 MBKDNZJZPBBDHW-UHFFFAOYSA-N 427.938 4.831 0 40 IJAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1 3442526 IMHGDQHSKCFABB-HHHXNRCGSA-N 449.595 4.578 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C(=O)Nc3ccc(C)cc3)c2C)cc1 3448674 PCRCPKXGXQVPFK-IBUXMESJSA-N 431.536 4.749 0 40 IJAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccccn3)n1C)oc1ccccc12 8385302 XOVOTRVJBGZEGN-UHFFFAOYSA-N 445.504 4.516 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CCC[C@H](C)C1 8434833 SFKBXQJNPAPIKF-MNRXQERYSA-N 427.328 4.752 0 40 IJAB C[C@@H](NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2 8691705 DBIQHFCAMXCREQ-LJQANCHMSA-N 432.564 4.989 0 40 IJAB COc1c(NC(=O)c2ccccc2Cl)cc(Br)c(N)c1Br 8702075 SNKSAULYQZDWOQ-UHFFFAOYSA-N 434.515 4.708 0 40 IJAB CC(C)CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810592 JELGIVDEILTBEE-UHFFFAOYSA-N 433.332 4.709 0 40 IJAB CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 8815830 KWXVECJCHYYHBA-FQEVSTJZSA-N 430.957 4.920 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CC[C@@H]3CCCC[C@H]3C2)n1-c1ccccc1 9111833 DJOWWURPHVKBEU-OALUTQOASA-N 436.581 4.967 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCc2nc(-c3ccccc3)sc2C1 9130625 KWODXONGYBVEGC-UHFFFAOYSA-N 425.362 4.864 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)s1 9254356 OIOSRWCKLAMOBT-NSHDSACASA-N 447.607 4.596 0 40 IJAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccc(OC)c2)cc1 9374740 KJVMSIUSLBCUFC-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N(C)C1CCCCC1 9451338 UCNWYQMJWBSZFZ-UHFFFAOYSA-N 449.580 4.515 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCCSc3ccccc32)cc1 9469907 JQWGYHZROGTVMQ-UHFFFAOYSA-N 447.560 4.888 0 40 IJAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)N[C@@H](C)c1ccc(F)cc1 9579203 IDRVSLLHQJFKLP-RYUDHWBXSA-N 449.349 4.731 0 40 IJAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(N3CCCC3)cc2)s1 9781505 JIGZZGPTPYZLHZ-UHFFFAOYSA-N 425.583 4.921 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2Cc2ccco2)c(C)c1 9970679 WOXUSABOAIBACB-UHFFFAOYSA-N 439.562 4.755 0 40 IJAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCc2ccccc2)cc1Cl 10119187 LFERYHZAMCIZQO-UHFFFAOYSA-N 432.907 4.810 0 40 IJAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10131420 FBKUHIBNPQPFCB-UHFFFAOYSA-N 439.320 4.659 0 40 IJAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)c1 10327760 GNLFTHDXLLMGSU-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB Cc1cc(-c2cc(C(=O)Nc3ccccc3C(=O)NC3CC3)c3c(C)noc3n2)c(C)o1 11556369 NQFUXNATUQCRHI-UHFFFAOYSA-N 430.464 4.553 0 40 IJAB COCCN1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1 12588585 WAYSHGYBEUULEX-VAWYXSNFSA-N 434.609 4.509 0 40 IJAB O=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1cc(Cl)cc(Cl)c1 12631409 BLRGRKGGADZNLT-UHFFFAOYSA-N 437.352 4.779 0 40 IJAB CC[C@H](Sc1nc2ccccc2o1)C(=O)OCC(=O)c1ccc(Br)cc1 12859029 ABSHIXNZYLPRDA-KRWDZBQOSA-N 434.311 4.887 0 40 IJAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1 12868782 YXDVSCANVOYJOO-OAQYLSRUSA-N 436.581 4.766 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)c2csc(COc3ccc(Cl)cc3)n2)c(C)c1 13012618 VKBCDXLSVBYQRB-UHFFFAOYSA-N 443.956 4.669 0 40 IJAB COc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 13497785 QVGNYOOIRKJKSM-XMMPIXPASA-N 449.576 4.528 0 40 IJAB CCCCN1C[C@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CC1=O 14095526 OZPBABXGJJGHOC-QGZVFWFLSA-N 426.358 4.963 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)c1 14400118 XOMALGYCZQZYNG-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3cccs3)sc2c1 15084875 MGPXZTOQSWMBEJ-KRWDZBQOSA-N 428.564 4.635 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-n1cccc1)Nc1ccc(F)cc1 15881930 CQGDELQSVOUTEZ-UHFFFAOYSA-N 427.892 4.581 0 40 IJAB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)c1ccc(OC)cc1OC 15953728 PRLICLKVJOQTML-PMWMKWCKSA-N 439.552 4.611 0 40 IJAB biogenic Cc1ccccc1NC(=S)N[C@H](NC(=O)/C=C\c1ccccc1)C(Cl)(Cl)Cl 16790897 FTCVQQMMURFEQH-CPFIRTDXSA-N 442.799 4.807 0 40 IJAB COc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(OC)c2)CN3C(=O)C(C)(C)C)c1 19081634 XTPXPOAWBFOSBT-UBFVSLLYSA-N 436.596 4.566 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H]2CC23CCC3)C1 19449029 UGHIAJPSUGCKJX-NVQXNPDNSA-N 436.621 4.891 0 40 IJAB Cc1cc(OCC(=O)N2CCC[C@H]2c2nnc(-c3nccc4ccccc34)o2)ccc1Cl 19570715 JSXGOVMKFKYXFD-FQEVSTJZSA-N 448.910 4.989 0 40 IJAB Cc1n[nH]c(C)c1CC(=O)N1CCC[C@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 19578691 MDXLFBYEUPTYPS-AWEZNQCLSA-N 449.477 4.654 0 40 IJAB O=C(c1ccccc1)N1CCO[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19692941 HYCKDVXJJYUVLD-JOCHJYFZSA-N 426.438 4.905 0 40 IJAB CN1CCc2c(sc3nc(SCc4ccccc4F)n(-c4ccccc4)c(=O)c23)C1 20391005 NVDQROLEKWZQMV-UHFFFAOYSA-N 437.565 4.867 0 40 IJAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c(C)c1 20954692 STURFYBUYRWVND-HSZRJFAPSA-N 440.634 4.751 0 40 IJAB Cc1cn2c(=O)cc(CSc3nc4ccc(NC(=O)C(C)(C)C)cc4s3)nc2s1 20984337 BRKCAXOBUKWOJK-UHFFFAOYSA-N 444.607 4.951 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3nnc4ccccn34)c3c(C)noc3n2)s1 25065227 NWGOWDNJBZCGOY-KRWDZBQOSA-N 444.520 4.588 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nnc2-c2ccncc2)cc1C 25120766 OXFOETZBJDMFAR-UHFFFAOYSA-N 429.549 4.701 0 40 IJAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)c2)cs1 32672000 WQGJEHQOPKSOFE-UHFFFAOYSA-N 427.485 4.506 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 32672052 FGRBHFIGTAIVFM-UHFFFAOYSA-N 444.365 4.768 0 40 IJAB Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O 34630885 XJHXZGHPCAKRFK-UHFFFAOYSA-N 437.443 4.659 0 40 IJAB investigational CC(C)NC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 35897801 YPGFTJHFUXAJDQ-OWCLPIDISA-N 448.629 4.867 0 40 IJAB FC(F)(F)c1cc(C2CC2)nc(Nc2nc3ccccc3n2CCN2CCCCC2)n1 36618587 RXJKBLALSIXKNF-UHFFFAOYSA-N 430.478 4.952 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1 40040077 WTWCOLGKVSJQJP-HXUWFJFHSA-N 439.581 4.617 0 40 IJAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)c(C)c2)cc1 48990991 IVPSMGDNHWTMJY-UHFFFAOYSA-N 444.578 4.841 0 40 IJAB Cc1ccc2c(Nc3ccccc3I)c(C(=O)OC(C)C)cnc2n1 49004500 YLAKTNZZXLHXAO-UHFFFAOYSA-N 447.276 4.852 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)NC1CCCCC1 57472578 CNLWBPXWFZDWTN-UHFFFAOYSA-N 441.984 4.639 0 40 IJAB COc1cc(Cl)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1OC 58155405 WPWLBPJWTCXHJL-CQSZACIVSA-N 437.323 4.502 0 40 IJAB COc1cc(C)ccc1Oc1ccc(NC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cn1 58216499 IHQKWWROJCGXAZ-OAQYLSRUSA-N 432.524 4.587 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1C 59176330 VPKCRNLGWXOVNQ-UHFFFAOYSA-N 446.370 4.748 0 40 IJAB Cc1cc(C)n(CCC(=O)N2CCC[C@@H](c3[nH]c4ccccc4c3-c3ccncc3)C2)n1 72396383 ZEAPWRFUHUMMIT-OAQYLSRUSA-N 427.552 4.840 0 40 IJAB Cn1cnc2c(NCc3ccccc3)nc(C3CCN(C(=O)c4ccccc4)CC3)cc21 96267099 PZKZTCHNJFDXAY-UHFFFAOYSA-N 425.536 4.600 0 40 IJAB COc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)s1 100743723 PJXUZCVYENSQSN-IYBDPMFKSA-N 426.542 4.522 0 40 IJAB COc1ccccc1O[C@@H](C)C(=O)NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2C)CC1 100744849 NMIMXNYUOOAIOC-SLFFLAALSA-N 448.567 4.646 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220713536 CMSUEBGEBKZUNI-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CCCCc1ccc(NC(=O)CCCN(c2ccccc2OCC)S(C)(=O)=O)cc1 222612971 IGPNFQRAANQCKQ-UHFFFAOYSA-N 432.586 4.613 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 222762298 QBKZQISIMWFSLR-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223152016 WYWZSWKBBFOOCU-SFHVURJKSA-N 425.381 4.639 0 40 IJAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 223197311 MDCILSNGOGYHCL-VWLOTQADSA-N 432.539 4.882 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 223404905 BPSQFFJOQUSSAF-HXUWFJFHSA-N 434.939 4.580 0 40 IJAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 223653774 IGGBCTZARCIEIG-LVXARBLLSA-N 446.566 4.923 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 223679221 QLMVUENPKYQBHT-UHFFFAOYSA-N 442.924 4.953 0 40 IJAB O=C(NCc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224096331 DLUPJLXKOFUKNZ-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224335792 UUMJQOXJVHTHME-INIZCTEOSA-N 440.952 4.757 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224461753 ZZCVWIIJNVRVAQ-UHFFFAOYSA-N 446.931 4.942 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 224602154 BGNTZFWZKGYZEA-HSZRJFAPSA-N 442.987 4.757 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)cc1 224997864 XEOSJOGRMWSLMT-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 225032287 QLZMKWHFNSBKAI-GOTSBHOMSA-N 446.576 4.574 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 225161030 JHEKWUNQSKPODS-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225422839 HNCGOFXKHWFVJI-OALUTQOASA-N 447.044 4.948 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 225571173 ZHVIJJJZEYMQCA-XMMPIXPASA-N 434.967 4.577 0 40 IJAB CC(C)Oc1cccc(N[C@H](C2CCOCC2)[C@@H]2CN(c3ccc(F)cc3)CC[C@H]2O)c1 257258052 KSFDHDRANIJIKR-TWJOJJKGSA-N 442.575 4.707 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3cscn3)CC2)on1 257285475 PHFOXBILQCCCPQ-WKILWMFISA-N 425.558 4.724 0 40 IJAB O=C(NCCc1ccncc1)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1 257292000 QJNSBKNBCAADRT-UHFFFAOYSA-N 436.502 4.725 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)c3ccc(C)cc3C)c2)cc1 260513063 ZNLXRBYRKAWMOD-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccc(F)cc1)S(C)(=O)=O 260949472 XFEOOLOLWHAJIT-PKTZIBPZSA-N 446.588 4.517 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 408595985 LIYUBPMWTKUZQW-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 409029113 WFVWOCADOQQGTM-IBGZPJMESA-N 438.549 4.889 0 40 IJAB CC(C)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 409240262 PGPXMFGEFNEQFL-UHFFFAOYSA-N 436.577 4.860 0 40 IJAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1Cc2ccccc2-c2ccccc2C1 523897865 DGCWBWZJYUNENS-UHFFFAOYSA-N 435.527 4.946 0 40 IJAB O=C(c1cc(F)cc(F)c1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570539 IRWMJIVBNNINRK-UHFFFAOYSA-N 443.490 4.536 0 40 IJAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1 780541 RNVWCYNOEWJPIV-BCHFMIIMSA-N 430.573 4.994 0 40 IJAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 784083 CAIPLUDSZJCLRO-CVDCTZTESA-N 430.545 4.667 0 40 IJAB Cc1cc(C)c2cc(C)c3nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n3c2c1 877237 ANQUUNWFEQCSFW-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB CCCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)NC1=S 1106915 AWOBETSMDKEHCK-STZFKDTASA-N 432.545 4.895 0 40 IJAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1ccc(F)cc1 1223732 OPKRIFSFXUJRTE-UHFFFAOYSA-N 434.496 4.569 0 40 IJAB O=C(c1cccc(F)c1F)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 1436582 ZDULKAHHRQEWKJ-XMMPIXPASA-N 432.426 4.963 0 40 IJAB biogenic Cc1cccc(C(=O)N[C@@H](OC[C@H]2CCCN3CCCC[C@H]23)C(Cl)(Cl)Cl)c1 2137275 CLNSIKDNQYFEGP-LMMKCTJWSA-N 433.807 4.702 0 40 IJAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12 2148251 HRQFCYDGXHIIGX-KRWDZBQOSA-N 437.492 4.664 0 40 IJAB biogenic Cc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1C 2617019 LYIFNNGVMSEOAD-VAWYXSNFSA-N 437.927 4.705 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12 3144126 AAUDSAMIXYQGNE-GOSISDBHSA-N 437.499 4.849 0 40 IJAB O=C1/C(=C/Nc2ccccc2Cl)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 3220644 KFXPRFUEOMZMIC-LDADJPATSA-N 432.863 4.704 0 40 IJAB O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3270206 XKRFYAJQLSBLEP-UHFFFAOYSA-N 441.620 4.785 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)n1 3331673 HQQVFHDAJIZVCF-UHFFFAOYSA-N 439.515 4.552 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)c1ccc[nH]1 3366864 MEXJHZAWCGSZSE-UHFFFAOYSA-N 429.423 4.708 0 40 IJAB CCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 3667432 VLVLARXXANXMPS-OVKIHRCZSA-N 437.495 4.650 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cc1cccs1 8666225 RJEBTOHXWNTDIL-XMMPIXPASA-N 433.577 4.515 0 40 IJAB CN(C)CCN(C(=O)c1ccccc1Br)c1nc2c(Cl)cccc2s1 9151871 ZSHJXARNJDXYEK-UHFFFAOYSA-N 438.778 4.921 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9237009 FUDKXAZTKXHHRO-VQTJNVASSA-N 447.951 4.996 0 40 IJAB Cn1c(CCNC(=O)C2CCCCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 9243585 RSFLPKOJIJNJNL-UHFFFAOYSA-N 438.959 4.718 0 40 IJAB COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 9289571 XUFCVZYUDZINAQ-XMMPIXPASA-N 440.503 4.987 0 40 IJAB Cc1c(CCC(=O)NCCCO)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9302682 LBCNKYSHLCPRNZ-UHFFFAOYSA-N 439.895 4.599 0 40 IJAB CC1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)CC1 9500505 NOECAKXXPQNFRM-HNNXBMFYSA-N 434.993 4.585 0 40 IJAB O=C(CNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1)Nc1ccccc1 9908075 PFSYXCIUTAMGCF-UHFFFAOYSA-N 447.449 4.688 0 40 IJAB COc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1 9950913 SSDYOVYNHRVFSA-AWEZNQCLSA-N 433.537 4.889 0 40 IJAB COCCCNC(=O)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1 10338219 KVUJHALUQNYTHU-UHFFFAOYSA-N 434.561 4.998 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)Nc3ccc(S(=O)(=O)N(C)C(C)C)cc3)sc2n1 10519727 CYTORGMOUHSJSP-UHFFFAOYSA-N 431.583 4.503 0 40 IJAB O=C(CN1C(=O)CSc2ccccc21)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 10695400 YRSYGKWAGFQQNO-FQEVSTJZSA-N 441.556 4.555 0 40 IJAB CC1CCN(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)cc2)CC1 12553528 RVJUTSNTFLZLMH-QHCPKHFHSA-N 447.604 4.964 0 40 IJAB C[C@@H](NC(=O)COc1ccc(-c2ccccc2)cc1Cl)c1ccc(-n2cncn2)cc1 12695041 MCSODEXBPXFAIU-QGZVFWFLSA-N 432.911 4.844 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)cc1C 12750844 BEHJCVHZNFETLY-CALCHBBNSA-N 435.593 4.599 0 40 IJAB CCOc1ccc(C(=O)c2ccccc2C(=O)NCc2ccccc2OC)cc1OCC 12771471 XUPLXMBIODQFGN-UHFFFAOYSA-N 433.504 4.654 0 40 IJAB CCCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2ccccc2c1=O 12797756 ADJCJDBVTKIIEK-UHFFFAOYSA-N 431.945 4.508 0 40 IJAB Cc1ccsc1[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870568 DIQMMDSUVPUBMU-INIZCTEOSA-N 449.001 4.864 0 40 IJAB COCCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccccc1C 13693158 ZVBBRYMPBZPOTB-UHFFFAOYSA-N 440.565 4.535 0 40 IJAB CSc1ccccc1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 15391006 NFXATOYPXHHWNQ-MRXNPFEDSA-N 439.002 4.634 0 40 IJAB CCc1ccccc1OCc1nnc(SCc2cc(=O)c3ccc(C)c(C)c3[nH]2)n1C 15865318 DOEBHRMIOBLIKX-UHFFFAOYSA-N 434.565 4.707 0 40 IJAB COCCCn1c(SCc2nc(-c3ccccc3C)oc2C)nc2ccccc2c1=O 17136089 HISKINPONRQWPS-UHFFFAOYSA-N 435.549 4.997 0 40 IJAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 17857758 VBSHYQKXYIZILX-PJTSNVSCSA-N 449.506 4.808 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCCN2C(=O)CCOc2cccc(F)c2)n1 19239686 HXQQSVXFGYTJCW-QHCPKHFHSA-N 434.515 4.817 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1cc(Cl)ccc1Cl 20611496 YWJAAYSRATZWRK-UHFFFAOYSA-N 430.129 4.845 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc(OCC)c2)n2c1nc1ccccc12 20675810 PGEOOBGUDADTGV-XZOQPEGZSA-N 449.551 4.741 0 40 IJAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccccc3)c3ccccc23)c1 21172571 LSHJDTFUFPEBIS-UHFFFAOYSA-N 435.574 4.839 0 40 IJAB COc1ccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)oc3C)n2N)cc1 21657906 IUCBQVQALFYGOX-UHFFFAOYSA-N 427.917 4.577 0 40 IJAB Cc1cccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1C 22362304 KMKDJOGHNAITGT-DEOSSOPVSA-N 448.588 4.693 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@@H](N[C@@H](CN1CCOCC1)c1ccccc1)c1ccccc1 22913334 UCGRXRYZBQJUJN-SVBPBHIXSA-N 439.559 4.755 0 40 IJAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1 23984246 OBVKUJAJHVOEGF-ZDUSSCGKSA-N 428.451 4.563 0 40 IJAB COc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NCc5ccc(OC)c(OC)c5)(C4)C2)C3)cc1 24582860 KLEJEDSGBISLEZ-YDXVBCDDSA-N 435.564 4.867 0 40 IJAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1 27344540 GFGFPPWKHHDIMN-SFHVURJKSA-N 431.319 4.667 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(N2CCCC2=O)c1 32744899 NCESEQQSKMGHSI-HXUWFJFHSA-N 448.350 4.513 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 32911805 CCAKUKQVUQINIG-UHFFFAOYSA-N 441.988 4.968 0 40 IJAB COc1ccc(CN2[C@@H](c3ccc(SC)cc3)Nc3ccccc3S2(=O)=O)cc1 32986925 XRPJKGIQBDMFQK-QFIPXVFZSA-N 426.563 4.732 0 40 IJAB COc1cccc(-c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)c3c(C)nn(C)c3n2)c1 36615890 XHWSUTICBIJVDX-UHFFFAOYSA-N 436.899 4.867 0 40 IJAB CCn1cc([C@H](C)NC(=O)c2cc(C3CC3)nc3onc(-c4ccc(OC)cc4)c23)c(C)n1 36619368 JSVWJXYZKOPLOI-AWEZNQCLSA-N 445.523 4.792 0 40 IJAB CCN(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985261 KUHPZRBKVIHCMX-UHFFFAOYSA-N 429.369 4.766 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@H](C)c2ccccc2Cl)cc1 57312342 LMIIORUVYPIMPI-MRXNPFEDSA-N 437.927 4.890 0 40 IJAB CCn1c(CN2CCC[C@H]2Cc2c(C(=O)NC)sc3ccccc23)nc2ccccc21 72370352 MJWOMNTXDYHIRQ-KRWDZBQOSA-N 432.593 4.838 0 40 IJAB Cc1c(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCSC2)sc2nc(C(F)(F)F)ccc12 84068069 UKAIWPDLNYMJGV-OLZOCXBDSA-N 430.517 4.750 0 40 IJAB COc1ccc([C@@H](OC)[C@@H](C)NC(=O)c2ccccc2SCc2cscn2)cc1 95458878 XZJCXHHXDLNVCB-VFNWGFHPSA-N 428.579 4.950 0 40 IJAB O=C(c1ccc(-c2ccsc2)cc1)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1 96103464 CUDMHHRFXODWMM-FQEVSTJZSA-N 431.966 4.757 0 40 IJAB O=C(CCn1c(-c2ccccc2)cc2ccccc21)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100793091 YXXZWCFXRIVIPT-REWPJTCUSA-N 437.543 4.506 0 40 IJAB biogenic Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCCCC1 222938873 PHVGNHRLOKSDPA-LJQANCHMSA-N 440.609 4.539 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c1 223483863 XPXCPAJHDMFJBG-NRFANRHFSA-N 430.614 4.652 0 40 IJAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)ccc21 223844413 QQTCORSFYXCDRI-UHFFFAOYSA-N 438.574 4.689 0 40 IJAB CSc1ccc(S(=O)(=O)NCCCc2ccccc2Cl)cc1NC(=O)C(C)C 224105791 HQVHOUZAHVPZQU-UHFFFAOYSA-N 441.018 4.568 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224319600 BUJJHYLMFHZBKX-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)c(OC)c1 224794921 KDSCJMNIGDKZGM-RBUKOAKNSA-N 431.970 4.991 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 224910761 UDAVRLDGVHAOOX-QHCPKHFHSA-N 442.625 4.675 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224964401 AHJMBAWNFWGKGB-VWLOTQADSA-N 446.591 4.841 0 40 IJAB Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3ccc(-n4cccc4)cc3)C2)n1 225540436 LVZKMCBUROGBGP-FQEVSTJZSA-N 426.520 4.931 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)cc1 225563566 CFGHGOMAQVXSGQ-YADHBBJMSA-N 436.606 4.761 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225742715 WLGYMAJQMUNWOO-MHZLTWQESA-N 442.603 4.950 0 40 IJAB C[C@H](NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 225979708 RDVGROZDFGLZHJ-KRWDZBQOSA-N 442.968 4.585 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC[C@H]1CC[C@H](c2nn(C)cc2-c2ccncc2)CC1 257245298 IOWVEWJTVVWPCI-SAABIXHNSA-N 438.959 4.848 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12 306127433 FYNQFHYRWLMAAZ-AEFFLSMTSA-N 446.580 4.773 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)C2CCCCC2)cc1 408621681 NSZTUJRXAXBETK-UHFFFAOYSA-N 444.597 4.664 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 408681825 TYZLZWQCEPLUEL-UHFFFAOYSA-N 438.549 4.972 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCc2ccco2)o1 409008499 ZHWCWZHOVFANBZ-SNVBAGLBSA-N 428.297 4.518 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409112491 GMCTYIITSQXCKA-UHFFFAOYSA-N 438.549 4.754 0 40 IJAB C[C@H]1CC[C@H](C(F)(F)F)CN1C(=O)CCCC(=O)N1C[C@@H](C(F)(F)F)CC[C@H]1C 679529175 WTJBHQLUZZLQEU-XGUBFFRZSA-N 430.433 4.536 0 40 IJAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 1750187 CADZAXGAQLYYLR-HXPMCKFVSA-N 449.931 4.780 0 40 IJAB CCOc1cc2c(cc1OCC)[C@@H](c1ccccc1)N(c1ccc(C(=O)O)cc1)C(=O)C2 2342024 FKDZKZCQQNJUMB-RUZDIDTESA-N 431.488 4.861 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(F)cc1F 2349437 MYCSTNFONRAJHE-UHFFFAOYSA-N 432.477 4.657 0 40 IJAB O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)Nc1ncc(Cl)cc1Cl 3220190 BBCYLHIFSCOTAA-UHFFFAOYSA-N 449.265 4.902 0 40 IJAB O=C(COC(=O)c1ccc(I)cc1)c1ccc(Cl)c(Cl)c1 3250619 QMJMLHQRIWLWRC-UHFFFAOYSA-N 435.044 4.638 0 40 IJAB O=C(c1ccccc1)c1nn(-c2ccccc2)cc1[C@@H]1SCC(=O)N1Cc1ccccc1 3277569 NZVMNBGLIXEIEK-SANMLTNESA-N 439.540 4.878 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccc(Cl)cc2)cc1 3282130 NLOQOXHSMTZTLG-UHFFFAOYSA-N 438.940 4.898 0 40 IJAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(Br)ccc1Cl 3414177 ODWCWEJYWPMRFO-UHFFFAOYSA-N 439.737 4.602 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 3501946 NUMFCNXDXOHSNB-UHFFFAOYSA-N 447.535 4.932 0 40 IJAB CCCCC1CCC(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)CC1 4671408 GYTNKASOSQDWHR-CNBHCMJISA-N 426.022 4.852 0 40 IJAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 5950109 SCMATLACQQXDBC-UHFFFAOYSA-N 427.548 4.772 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 8613918 AXDABZDDNYFOHI-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB COc1ccc2c(-c3cccnc3)cc(SCC(=O)NCCc3ccc(F)cc3)nc2c1 8747639 JROYMEWOIPYYBC-UHFFFAOYSA-N 447.535 4.896 0 40 IJAB COc1ccc2c(C)c(CC(=O)Nc3ccc(N4CCC(C)CC4)cc3)c(=O)oc2c1C 9303336 OXQYZLZXLVTWKW-UHFFFAOYSA-N 434.536 4.836 0 40 IJAB O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1ccc(Cl)cc1 9371649 WTDVJCBHMXNHPX-NRFANRHFSA-N 439.870 4.959 0 40 IJAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cn1 9467915 XCXQFXCMFKRUOL-UHFFFAOYSA-N 426.700 4.568 0 40 IJAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 9599534 DELXISGYDWCKAH-UHFFFAOYSA-N 441.361 4.919 0 40 IJAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3cccc(Cl)c3N3CCOCC3)cc12 9906929 TYPFCRMGBGVBKF-UHFFFAOYSA-N 432.977 4.805 0 40 IJAB CN(c1ccc(C(=O)NCCCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 10110282 DKCHNMYUIQCMJV-UHFFFAOYSA-N 442.968 4.528 0 40 IJAB Cc1ccccc1N(CC(=O)N[C@H](c1cccs1)C(C)C)S(=O)(=O)c1ccccc1 11041550 ODEVBLMRARCJJU-QHCPKHFHSA-N 442.606 4.765 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC(c3nc4ccc(F)cn4c3NC(C)(C)C)CC2)s1 12087483 XWZUQFDZJQREBZ-UHFFFAOYSA-N 429.565 4.777 0 40 IJAB O=S(=O)(N[C@@H](c1ccccc1)c1ccccn1)c1cc(C(F)(F)F)ccc1Cl 12557653 VRIXWDGEULGIPJ-SFHVURJKSA-N 426.847 4.822 0 40 IJAB COCCn1c(S[C@H](C)C(=O)c2cccc(Cl)c2)nc2sc(C)c(C)c2c1=O 12775803 IPNLFBWFQUKIBY-CYBMUJFWSA-N 436.986 4.738 0 40 IJAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H](Sc1ccccc1)c1ccccc1 12938496 LWCFMZYLQNGGPO-HSZRJFAPSA-N 429.545 4.805 0 40 IJAB O=C([C@@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1)N1CCOCC1 13163990 FPUFGJQPQZBRGE-DHLKQENFSA-N 445.588 4.551 0 40 IJAB COc1ccc(CN(Cc2coc3ccc(Cl)cc3c2=O)C[C@@H]2CCCO2)c(OC)c1 13994097 OVFYFMXZMMYPAD-FQEVSTJZSA-N 443.927 4.645 0 40 IJAB O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14429322 LDPRNWGGQJXYFK-UHFFFAOYSA-N 447.771 4.686 0 40 IJAB COc1ccc(OCc2nnc3n2N=C(c2ccccc2)[C@@H](c2ccccc2)S3)cc1 15230397 MKZCJCBEJMLZCT-HSZRJFAPSA-N 428.517 4.965 0 40 IJAB O=C(CSc1nnc2ccc(-c3cccs3)nn12)Nc1ccccc1C(F)(F)F 15881721 GEDUQEMDQHJSBZ-UHFFFAOYSA-N 435.456 4.602 0 40 IJAB CCOc1ccc([C@]2(O)[C@H](C)[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)cc1 15906722 HELLKRPMYBAUOG-GAJHUEQPSA-N 444.393 4.887 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1 16043785 ZSSLFTATKQGWNN-UHFFFAOYSA-N 444.578 4.607 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3cccc(OC)c3)s2)cc(OCC)c1OCC 17206983 LCDQBVBOMXNVAM-UHFFFAOYSA-N 443.525 4.662 0 40 IJAB COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)cc1 18210225 UVZHTUDICVMEQI-MJGOQNOKSA-N 446.429 4.813 0 40 IJAB COc1ccc(CN(Cc2cnc(-c3ccc(OC)cc3)nc2)Cc2ccccn2)cc1 19554768 DBEUZFPMTZTGKJ-UHFFFAOYSA-N 426.520 4.758 0 40 IJAB COc1ccc2c(c1)c(CN1CCO[C@H](c3ccc(-c4cc[nH]n4)cn3)C1)cn2C(C)C 19693631 PISOPGKQUIBEBB-VWLOTQADSA-N 431.540 4.589 0 40 IJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20106548 LYEBIJRLLGNZCE-QFIPXVFZSA-N 438.549 4.900 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12 21052685 GIANOYNBPDJEFF-IBGZPJMESA-N 440.956 4.635 0 40 IJAB CCOCCCn1c(SCc2coc(-c3cccc(F)c3)n2)nc2ccccc2c1=O 26019025 DKCYQLFILRCCGS-UHFFFAOYSA-N 439.512 4.910 0 40 IJAB CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1 27822958 KEELJXYOWNMPFF-UHFFFAOYSA-N 431.042 4.805 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C\c2cccs2)ccc1Cl 33747156 KIWPSNWFHZGVBL-LUAWRHEFSA-N 448.953 4.863 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1 39743560 SUGKPTQFZROOKG-UHFFFAOYSA-N 439.987 4.817 0 40 IJAB CC(=O)Nc1ccc(Br)cc1NC(=O)c1ccc(COCC(F)(F)F)cc1 58277708 ODHSPXSNBKHNLN-UHFFFAOYSA-N 445.235 4.739 0 40 IJAB Cc1ccccc1NC1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 58370420 YQHSIRNUYAZZSP-UHFFFAOYSA-N 432.895 4.932 0 40 IJAB O=C(Nc1cccc(OCc2cccc(F)c2)c1)N(C[C@@H]1CCCO1)C[C@H]1CCCO1 58441266 XVFLWCMZDXGGQK-ZRZAMGCNSA-N 428.504 4.597 0 40 IJAB CC[S@](=O)c1ccccc1C(=O)O[C@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1 58669738 ZQZMPFXANHNBMG-FCJAZMSBSA-N 438.427 4.801 0 40 IJAB CC[C@@H](Nc1ncc(-c2cnccn2)c(-c2cccs2)n1)c1ccc2c(c1)OCCO2 72338766 YTXMAAQJRPUCAD-QGZVFWFLSA-N 431.521 4.997 0 40 IJAB O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 101586844 OHJLMKRQNCYJPF-TXEJJXNPSA-N 427.353 4.667 0 40 IJAB CC(C)Oc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220253659 HIZVJIFRZGFLHK-CYBMUJFWSA-N 445.368 4.574 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699987 QKSUVKXRBFOECK-INIZCTEOSA-N 435.760 4.830 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 222610055 QIOYGWOTAYIAFZ-AUSIDOKSSA-N 444.616 4.824 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1cc(Cl)ccc1Cl 223789366 HPAOORLPOYEMIZ-UHFFFAOYSA-N 449.359 4.650 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3)cc2C)cc1 224014994 MNFPHQIWEBNPPN-SFHVURJKSA-N 438.549 4.604 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccccc3F)cc2C)cc1 224090243 SJURMVQQJXZEPV-UHFFFAOYSA-N 426.513 4.516 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2F)cc1 224571588 LSBFJLVXZFOBTB-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224732367 WZMOEQPDPQNBMQ-LJQANCHMSA-N 442.987 4.893 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224748478 RBOKIESQGYLUDY-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB COc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224977586 QRCOULVJJAADFU-SFHVURJKSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225040927 ZXPKDDRIGNXMRL-GOSISDBHSA-N 433.017 4.559 0 40 IJAB COCCC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(NC(C)=O)cc2)C1 257223728 DYPXTBNRIPAEIU-AOHZBQACSA-N 444.959 4.803 0 40 IJAB Cc1cccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5ccoc5c4)C3)CCOCC2)c1 257229419 FYBKKOOTPTYXOS-JOCHJYFZSA-N 433.548 4.507 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)s1 257340774 ZHNBLOFNBPAOLD-INIZCTEOSA-N 428.533 4.621 0 40 IJAB CCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)N=C3N=CNN32)cc1 408554277 CWKPXDRSEJCGKH-NRFANRHFSA-N 437.931 4.691 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 408622921 ODWSLINCKRQASK-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccccc1 408667258 SFRYKQCUSUDDNY-UHFFFAOYSA-N 432.476 4.770 0 40 IJAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1 408971612 KEBYIAYATNTHPQ-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB NC(=O)C1CCN(C(=S)c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)CC1 409204244 DWVBOEWUGZKZBO-UHFFFAOYSA-N 446.403 4.869 0 40 IJAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Cl 409205654 JDAARELLUMKJHV-UHFFFAOYSA-N 434.989 4.831 0 40 IJAB C[C@@]1(O)CCN(Cc2ccc(F)cc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 514289914 MTBNYTNIWSLMPC-WPFOTENUSA-N 442.531 4.523 0 40 IJAB biogenic,in-vitro COc1ccc(-c2[nH]c(-c3ccc4ncccc4c3)nc2-c2oc(C)cc(=O)c2O)cc1 1547138874 HNTQLHKXZOAGEW-UHFFFAOYSA-N 425.444 4.935 0 40 IJAB biogenic CN(C)CCn1nccc1NC(=O)CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12 1583939423 FKRHSEREJLLLCR-UHFFFAOYSA-N 449.986 4.672 0 40 IJAB COc1cc(C(=O)[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC 634140 KDYXJDDIUNBTAS-LJQANCHMSA-N 447.531 4.760 0 40 IJAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(OC)cc4OC)sc3n2)cc1 661561 PODKHZYQBUIYBX-UHFFFAOYSA-N 435.505 4.824 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccc(O)cc2)cc1 874339 SUQZNDLRGKAWKU-UHFFFAOYSA-N 446.532 4.688 0 40 IJAB COc1cc(OC)cc(C(=O)N2CCC[C@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)c1 1360159 KSSSXUOAGLAQEC-IBGZPJMESA-N 435.524 4.897 0 40 IJAB CN(C)S(=O)(=O)c1ccc(NC(=O)O[C@@](C)(c2ccccc2)C2CCCCC2)cc1 1703570 ONVIFCUVMIIXHA-QHCPKHFHSA-N 430.570 4.981 0 40 IJAB Cc1cc(OC(=O)CCCCCNC(=O)OCc2ccccc2)c2c(C)cc(=O)oc2c1 2147246 UOFOTZKKFUAGAY-UHFFFAOYSA-N 437.492 4.802 0 40 IJAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2)cc1 2410003 AYHGNLBFEWVGTC-QHCPKHFHSA-N 429.447 4.729 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)cc1 2752339 QUGYKSNBEDWQIV-FGEXJBCWSA-N 429.903 4.832 0 40 IJAB O=C(NCCc1ccccc1)C(=Cc1cccc2ccccc12)C(=O)NCCc1ccccc1 3256542 IYOGRUDMUXMBEB-UHFFFAOYSA-N 448.566 4.941 0 40 IJAB CC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 8871053 VCUNPOQRJRPERL-GFCCVEGCSA-N 439.313 4.874 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)sc2c1CCC2 8951745 HSVXVBHRMDAERO-LJQANCHMSA-N 447.512 4.730 0 40 IJAB CCOc1cc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc(OCC)c1OCC 9090415 JXMSIDPGTLUYCH-IRLDBZIGSA-N 438.568 4.639 0 40 IJAB Cc1ccc2c(CC(=O)N(CC(=O)Nc3cccc(C)c3C)C[C@H]3CCCO3)coc2c1 9125197 BIVRJPWAJNVRNU-OAQYLSRUSA-N 434.536 4.547 0 40 IJAB Cc1nc(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c2ccccc2n1 9245756 ZDWJUEBDQREOKT-IBGZPJMESA-N 425.941 4.905 0 40 IJAB O=C(CSc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1)Nc1ccccc1 9364065 BGGLHXCUGKCUGL-UHFFFAOYSA-N 439.349 4.828 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3Br)o2)c1C 9684327 KPCWCTDWSLFUBW-UHFFFAOYSA-N 434.315 4.622 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 9713829 KWTXAUMVSYDKCW-QGZVFWFLSA-N 448.596 4.785 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CC[C@H]2CCCC[C@@H]2C1 9950136 IMYXJEUWBVWJEO-IFMALSPDSA-N 447.608 4.519 0 40 IJAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1 10214620 AOQKMDYSXWFAEK-IBGZPJMESA-N 448.592 4.946 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)N2CCCc3ccccc32)cc1)S(C)(=O)=O 10449581 SFOHLDAMARTCEI-UHFFFAOYSA-N 434.561 4.554 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)[C@]31C 11692305 BJFHDLIDJDLRGY-NRFANRHFSA-N 430.291 4.723 0 40 IJAB biogenic CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)nn3C)cc2n1 12230218 SOIFEXGCHSWUPJ-KRWDZBQOSA-N 448.493 4.535 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2C)cc1 12636467 GTEJGFUORDXBLS-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)[C@@H]1CCCN(C(=O)c2ccco2)C1 12728126 VCQMJQOYPZAODP-ZWGBCBFGSA-N 439.581 4.695 0 40 IJAB CCOc1ccccc1NC(=O)CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O 12800343 MELYLUHCDNJTTE-UHFFFAOYSA-N 433.533 4.861 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)n2ncnc2N1 13026626 SCRNVJXEAWZTEC-KRWDZBQOSA-N 433.821 4.878 0 40 IJAB CCOC(=O)C1=C(C)Nc2[nH]c(SCC(C)C)nc(=O)c2[C@H]1c1ccc(Cl)cc1 13112496 UGBBBPKWAUUROJ-INIZCTEOSA-N 433.961 4.566 0 40 IJAB O=C([C@@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1)N1CCOCC1 13163988 FPUFGJQPQZBRGE-RDGATRHJSA-N 445.588 4.551 0 40 IJAB C[C@]1(CCc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)NC(=O)NC1=O 14115321 ADTKVJWRNAKGLP-XMMPIXPASA-N 444.516 4.681 0 40 IJAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)o1 14914119 FPAVDZOXRHMORZ-UHFFFAOYSA-N 445.566 4.529 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(N2C(=O)CCC2=O)c1 17201251 PRFZOANETCTSEL-UHFFFAOYSA-N 427.485 4.869 0 40 IJAB Cc1cc(OCc2ccc(/C=C3/N=C(S)N(c4cn(C)nc4C)C3=O)o2)ccc1Cl 19637339 NVNHJBZJWBXTFI-GIJQJNRQSA-N 442.928 4.536 0 40 IJAB O=C(c1ccc2ncccc2c1)N1CC[C@@H](c2cc(COc3ccc(Cl)cc3)[nH]n2)C1 19704533 MMEWZCVJQIHGCX-GOSISDBHSA-N 432.911 4.820 0 40 IJAB COc1ccc(NC(=O)c2cnc(C)nc2CC2CCN(C[C@@H]3CC=CCC3)CC2)cc1 19757174 GSAWNGRSVUZZJN-OAQYLSRUSA-N 434.584 4.657 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1C 19825691 KYHBRHQPUBYCMF-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc1Cl 20153009 JXZQXUQSYYMOQL-UHFFFAOYSA-N 444.940 4.926 0 40 IJAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1cccc(C(F)(F)F)c1)CCCN4CCC3 20237348 IZFUIMNRYLHIHG-UHFFFAOYSA-N 427.426 4.882 0 40 IJAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(OCCSc2ccccc2)cc1 20487564 LKSOWUAAGINTQW-UHFFFAOYSA-N 429.545 4.973 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN[C@@H](c1ccc2c(c1)CCC2)c1cccs1 22791542 PZPJWRUHGWZFCU-QUGAMOGWSA-N 445.588 4.680 0 40 IJAB Cc1nc(COc2cccc(C(=O)OCc3ccc(C(=O)N4CCCC4)cc3)c2)cs1 24359522 HLVNTTSISMRSJJ-UHFFFAOYSA-N 436.533 4.624 0 40 IJAB O=C(CCc1nc2ccccc2o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 24762190 REBRWWCYJQBRGI-UHFFFAOYSA-N 425.532 4.694 0 40 IJAB O[C@]1(c2ccc(-c3ccccc3)cc2)CN(c2ccc3c(c2)OCO3)C2=[N+]1CCCCC2 27525137 YGJNQAPDSRELTG-MHZLTWQESA-N 427.524 4.733 0 40 IJAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1 30228620 CHSPNQJYSFVMAX-UHFFFAOYSA-N 431.319 4.718 0 40 IJAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 32501703 UEXXVWMJWYXVSN-UHFFFAOYSA-N 443.475 4.769 0 40 IJAB O=c1c(Cl)c(NCc2ncc(-c3ccccc3)o2)cnn1-c1ccc(C(F)(F)F)cn1 32911803 ONKBMOKXIQCQKL-UHFFFAOYSA-N 447.804 4.567 0 40 IJAB CCOc1ccccc1N1CCN(c2nccn3nc(-c4ccc(Cl)cc4)cc23)CC1 33266337 MUUIFWBKICGHRW-UHFFFAOYSA-N 433.943 4.775 0 40 IJAB Cc1nc(-c2ccco2)nc2sc(C(=O)N3CCC(CN(C)C(C)C)CC3)c(C)c12 39563875 XNQZPSCAQGFRIO-UHFFFAOYSA-N 426.586 4.761 0 40 IJAB CC(C)c1nnc2ccc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nn12 44901849 PUXORRNFKVHGGX-UHFFFAOYSA-N 433.537 4.558 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)ncn2)cc1 49401921 XYYBTSNWTKQTOZ-UHFFFAOYSA-N 434.515 4.503 0 40 IJAB CCS(=O)(=O)c1ccccc1NC(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1C 58404020 DTYJJHTUSVIYKE-UHFFFAOYSA-N 431.583 4.652 0 40 IJAB O=C(Nc1nccs1)c1cc2ccc(O)cc2o/c1=N\c1ccc(OC(F)(F)F)cc1 67298184 XKYGAGYTWAVRLY-BWAHOGKJSA-N 447.394 4.978 0 40 IJAB Cc1csc(Nc2cccc([C@@H]3CCCN3C(=O)c3cn4cc(Cl)ccc4n3)n2)n1 72375597 BDMYWWKLNAATDT-KRWDZBQOSA-N 438.944 4.869 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)/C=C(/c1ccc(Cl)cc1)C(F)(F)F)CC2 83925372 RGRJQPWUZKGHJC-BOPFTXTBSA-N 425.834 4.888 0 40 IJAB CCC(CC)NC(=O)c1ccc2c(c1)[C@H](c1ncn(C(C)C)n1)CN2C(=O)c1ccccc1 96156533 IOADQVSBEZNTIU-JOCHJYFZSA-N 445.567 4.570 0 40 IJAB CCOc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc(Br)c1OCC 97987525 OKFKZDCCTGAIEM-CXUHLZMHSA-N 434.261 4.730 0 40 IJAB CCc1ccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)OC)cc1 98212006 GQTMZNVFNNNIDT-UHFFFAOYSA-N 433.526 4.728 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)[C@@H]2C1 100580337 DNCFJPFQNZRNOK-MZMPZRCHSA-N 442.309 4.594 0 40 IJAB COc1ccc(OC)c(CN2[C@H]3CC[C@H]2CC(NC(=O)c2cccc4ccccc24)C3)c1 101256329 RHZFUDBHHNEXQU-VXKWHMMOSA-N 430.548 4.782 0 40 IJAB CC(C)(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 107605296 BTPLLTNYUAXKHK-STZFKDTASA-N 434.561 4.605 0 40 IJAB O=C(NCc1nc(-c2cccs2)no1)c1ccc(OCCSc2ccccc2)cc1 219266182 ZBWURTPDPCSPIV-UHFFFAOYSA-N 437.546 4.899 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(F)(F)F)S(C)(=O)=O 222665202 LMWVOHHVMVXCFP-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CCOc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 223125502 PIIKQDBICXYLOZ-PYCFMQQDSA-N 434.561 4.667 0 40 IJAB COC(=O)c1ccc(NCc2ccc(Cl)cc2)c(S(=O)(=O)Nc2ccc(C)cc2)c1 223410767 CJOIZTTXPPUYCP-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 223445390 KQXFOROGHZXTOK-OAQYLSRUSA-N 448.579 4.920 0 40 IJAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223502674 YZCFDBLRIIKNOH-AREMUKBSSA-N 448.538 4.747 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223712391 GRXATHAFVOKZJS-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 223807700 PQVFGVRQDQECKZ-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB Cc1ccc(C)c(OCCNC(=O)COc2ccc3ccccc3c2Br)c1 224015866 WTKQRHNVZOSNPW-UHFFFAOYSA-N 428.326 4.793 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 224313058 QEIDHCFMKGOSJJ-OAQYLSRUSA-N 449.016 4.525 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 225125068 GRVCMEKZEKBWTR-DEOSSOPVSA-N 432.564 4.861 0 40 IJAB CCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 225167778 ODSKJGFBENOKMC-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225281281 USDIOZRJYPIWLZ-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)cc1Br 226288206 TXNDXSHJAMDVEE-UHFFFAOYSA-N 437.293 4.870 0 40 IJAB C[C@H](C(=O)N1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1)N1CCCC1 257205198 AYAZAOWZMJGPJJ-GOSISDBHSA-N 445.529 4.882 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3cccnc23)C1)C1(c2ccccc2F)CCCC1 257301558 RYZBRZCRLOMNNF-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccccc1 408557984 PMDHBZVKVKETDK-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408593642 CHMDGHHQIYEINT-UHFFFAOYSA-N 448.548 4.677 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc2ccccc12 408701590 AKHHMFKUIZVMLY-UHFFFAOYSA-N 438.549 4.665 0 40 IJAB Cc1c([C@@H](C)NC(=O)N[C@H](Cc2cccnc2)C2CCCC2)cnn1-c1ccc(F)cc1 1683478498 SGCLBCIGHNRNRD-MZNJEOGPSA-N 435.547 4.877 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccncc2)cc1 796372 GDLSFDKIXMCQLG-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CC(=O)Oc1cc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)oc2c2ccccc12 937974 UJMQVMWKDLATHD-UHFFFAOYSA-N 446.478 4.921 0 40 IJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1 1262350 OGNBWPDJJJAMRE-HXUWFJFHSA-N 437.584 4.522 0 40 IJAB COc1ccc(-c2cc(NC(C)=O)n(-c3nc(-c4cccc(OC(C)=O)c4)cs3)n2)cc1 1405058 RBSQTIDFMPUXKC-UHFFFAOYSA-N 448.504 4.555 0 40 IJAB COC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1C(=O)c1ccc(Cl)c(Cl)c1 1588956 DDHCZDUCHGVJFV-UHFFFAOYSA-N 445.089 4.899 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2)cc1OC 2102395 BZVZHZILSHERFY-XMMPIXPASA-N 441.483 4.598 0 40 IJAB biogenic COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2435048 DEGWBUNZCBSGPX-FQEVSTJZSA-N 447.516 4.601 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2ccccc2C)C(C)C)cc1 3144147 SNICIHIBRQLGFE-XMMPIXPASA-N 443.547 4.949 0 40 IJAB COc1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1OC 3215171 WAFOQOVLXPRMGW-UHFFFAOYSA-N 441.531 4.837 0 40 IJAB COc1ccc2nc(NC(=O)COc3ccc(N(C)C(=O)c4ccccc4)cc3)sc2c1 3232020 KWYKSJVXHHPTKQ-UHFFFAOYSA-N 447.516 4.599 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N(C)c1ccccc1 3323967 QVTWZQATYPWRTM-MRXNPFEDSA-N 433.508 4.668 0 40 IJAB C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3358262 MLYSXSFZPIKPID-JTQLQIEISA-N 426.350 4.870 0 40 IJAB CC[C@H](C)c1ccc(OCC(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1 6354028 QMNBLPBMJWNWRV-INIZCTEOSA-N 425.554 4.664 0 40 IJAB Cc1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCCCCC1 8719145 OVQIOYLMSIVNJY-UHFFFAOYSA-N 442.368 4.514 0 40 IJAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1 9425121 ZAIRAHYSQLUILN-BKUYFWCQSA-N 448.931 4.698 0 40 IJAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4cccc5ccccc45)C3=O)ccc2c1 9497070 XSDFWDRDJKWBNA-HHHXNRCGSA-N 438.483 4.652 0 40 IJAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1ncc(-c2ccccc2)o1 9577423 HSBLIIFICDXZMM-MHLWUJJFSA-N 436.552 4.742 0 40 IJAB Cc1csc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1 9958285 STBQEKTZUCJHBI-UHFFFAOYSA-N 441.622 4.881 0 40 IJAB COc1cc2nc(SC[C@@H]3CCCO3)n(CCC3=CCCCC3)c(=O)c2cc1OC 11597376 RREJPLCGODOTJW-KRWDZBQOSA-N 430.570 4.575 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)c2ccccc12 12801013 WFGKAIZWJPSOMF-MJGOQNOKSA-N 434.511 4.717 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@@H](C)Oc1ccc(Br)cc1 13002046 ZXYFJZSSMKNWJF-QGZVFWFLSA-N 442.357 4.678 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1cccc(Cl)c1Cl 13040227 HIAXEYHVESJLKI-UHFFFAOYSA-N 428.747 4.854 0 40 IJAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)cc1 13566943 DDDQGVFWZNCAHU-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Cc1ccccc1 14188583 ZJNWXJFKEXQKED-GOSISDBHSA-N 441.984 4.557 0 40 IJAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 14413172 NKQOUHLHQSVBHF-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CC1CCN(Cc2csc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)n2)CC1 14527405 ABZPFSNXCUNXJA-UHFFFAOYSA-N 430.574 4.974 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 15576844 JSTVDXKOQSKTLP-UHFFFAOYSA-N 449.470 4.523 0 40 IJAB O=C(COc1ccc(Br)cc1Br)Nc1cccc2ncccc12 15979822 SLYMKFWIXZWXHZ-UHFFFAOYSA-N 436.103 4.777 0 40 IJAB O=C(COc1ccc2oc3ccccc3c2c1)Nc1ccc(S(=O)(=O)C(F)F)cc1 15998534 NMRPFUMXUCUKFS-UHFFFAOYSA-N 431.416 4.600 0 40 IJAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)c1 19929259 GWMKHSNITBDBPZ-UHFFFAOYSA-N 437.308 4.733 0 40 IJAB O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1cc2ccccc2o1 20152387 JQQAJHNPLFFXBG-UHFFFAOYSA-N 426.881 4.965 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c(C)c1 20766752 JZQWYAVLHWESMP-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB COc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4s3)no2)cc1 21157532 QQVPGIDZLDGXGY-UHFFFAOYSA-N 426.523 4.552 0 40 IJAB COC(=O)c1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)ccc1Cl 26884107 ZIIUVAXLJLQBJJ-UHFFFAOYSA-N 441.768 4.723 0 40 IJAB O=C(c1cc(C2CC2)on1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 29255844 GOQMDNLKMLKXOC-UHFFFAOYSA-N 427.957 4.892 0 40 IJAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1=O 32674781 XZBMCIPGLBWXKX-CZUORRHYSA-N 427.476 4.637 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N[C@H](C(=O)Nc1ccccc1)c1ccccc1 32931833 KIOJQKQQOYRSJL-NRFANRHFSA-N 429.303 4.868 0 40 IJAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1Cl 34859406 MIHUOFVFQPUORN-UHFFFAOYSA-N 442.968 4.841 0 40 IJAB Cc1cc(C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c(C)n1CCC1=CCCCC1 35269330 PQXZKWZKXRTTKF-UHFFFAOYSA-N 432.568 4.547 0 40 IJAB Cc1cc(C(=O)Nc2ccn(Cc3ccccc3F)n2)c2c(C)nn(-c3ccccc3)c2n1 36611690 ZZGNOVILGYEHNI-UHFFFAOYSA-N 440.482 4.674 0 40 IJAB CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 39984304 QQVSLJRXUIGXKD-UHFFFAOYSA-N 429.973 4.890 0 40 IJAB COC(=O)C[C@@H]1CCCCN1Cn1nc(Cc2cccs2)n(C2CCCCC2)c1=S 58080327 MBNIARBANAJPAZ-SFHVURJKSA-N 448.658 4.947 0 40 IJAB Cc1ccc(CNC(=O)C2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1F 58406529 IIWOJWLYOACVRN-UHFFFAOYSA-N 428.573 4.633 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C(C)=O)cc4)nccn3n2)cc1 67290481 NGJAUXOIPYVXMZ-UHFFFAOYSA-N 446.532 4.728 0 40 IJAB O=C(C1CCCCC1)N1CC[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72371260 REHIJQBBNRZOLY-KRWDZBQOSA-N 435.490 4.946 0 40 IJAB Fc1ccc(OCCc2cc([C@@H]3CCN(Cc4ccc5ncccc5c4)C3)[nH]n2)cc1F 72371482 SKKKUVQDSOJMEJ-LJQANCHMSA-N 434.490 4.847 0 40 IJAB CCc1nc2ccccc2n1CC(=O)N1CCC[C@H]1c1cc(Nc2nccs2)cc(C)n1 72372573 NSPVQOZASHREBY-NRFANRHFSA-N 446.580 4.866 0 40 IJAB Cc1nc(NCC(C)(C)c2ccc(F)cc2)cc([C@H](C)n2ncc3ccccc3c2=O)n1 72373317 UZYADFUKLWTWKR-INIZCTEOSA-N 431.515 4.633 0 40 IJAB O=C(CC1CCCCC1)N1CCC[C@H](c2nn(CCOc3ccccc3)c3nccnc23)C1 72395887 XURCDUMSQBTIBB-NRFANRHFSA-N 447.583 4.582 0 40 IJAB O=C(c1ccc(F)cc1Cl)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77191057 CBSAODZKLBZFTE-UHFFFAOYSA-N 425.769 4.788 0 40 IJAB Cc1c(CSC(C)C)cccc1NC(=O)CNC(=O)c1ccc(Br)s1 78947036 VQSFGODGEPAPGQ-UHFFFAOYSA-N 441.416 4.829 0 40 IJAB C[C@H](CN(C)C(=O)OC(C)(C)C)C(=O)Nc1cccc(C[S@@](=O)Cc2ccccc2)c1 78974412 UCEXSKLXQPTKLT-WTPASJBYSA-N 444.597 4.577 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(F)ccc3C)ccc2C)cc1 89646789 MAMMBAPFEIZXHZ-UHFFFAOYSA-N 428.485 4.504 0 40 IJAB Cc1ccnc(NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 96024362 ZHGQWKIGWOMWGN-QHCPKHFHSA-N 445.519 4.574 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 222678362 XUMSNQCAFYLKFU-LJQANCHMSA-N 442.625 4.569 0 40 IJAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CC)c1ccc(S(C)(=O)=O)cc1 222940207 ODMVGMVPNREICV-VXKWHMMOSA-N 431.598 4.813 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1C 223298241 ZMQVYVPQGWWYKP-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 223498926 LBKPNSWOUPLJNP-AREMUKBSSA-N 446.566 4.761 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(Cl)cc3)c2)c1 223953164 VLBBHSHNGQHIPI-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 223976836 RRDYHCNSLMGRSH-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)cc1 225092299 XXYROPNLZQRHEG-VWLOTQADSA-N 436.596 4.802 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 225191699 KYGJUERLLIHABR-IBGZPJMESA-N 442.575 4.836 0 40 IJAB CC(C)(CC(=O)O)CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(C(F)(F)F)c1 257209291 BPUDEMGHDIVHOK-ROUUACIJSA-N 440.506 4.945 0 40 IJAB COCCC(=O)N[C@]1(C)C[C@H](c2cc(Cl)cc(OC)c2OC)O[C@@H]2C[C@H](C)CC[C@H]21 257331863 XUOZSJVJAUBGHF-MALHJMHISA-N 439.980 4.535 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 408645689 ALJYKLXHVUOUBI-KLDKWKSESA-N 425.912 4.675 0 40 IJAB CCc1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 408665700 VZRWRWCGLOGCFZ-UHFFFAOYSA-N 430.504 4.876 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)nc2-c2ccccc2)cc1 408696760 BRANETUYPGJGSG-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB S=C(Oc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCOCC1 408736008 ZRBUMGLJHCXEHV-UHFFFAOYSA-N 427.529 4.960 0 40 IJAB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1)C(=O)OC 409039740 DFYAANSNUDXSBS-UHFFFAOYSA-N 429.683 4.955 0 40 IJAB Cc1ccc(OCc2nn(CC(=O)Nc3nc(-c4ccccc4)cs3)c(=S)o2)cc1 409157930 WYBIIQLGEYUUET-UHFFFAOYSA-N 438.534 4.855 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409254183 VRRRGYJRJOYOQV-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB O=C(Cc1cc(F)cc(F)c1)N1CCC[C@]2(CCCN2Cc2cc(F)ccc2F)CC1 585100410 RGVFQYUHCKFYKK-DEOSSOPVSA-N 434.477 4.833 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)sc2c1CC[C@@H](C)C2 827146 FAMYATHVJGZCCP-SVTZGKHISA-N 446.569 4.715 0 40 IJAB CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4ccccc4C(N)=O)c(N)c3cc2C1 1010417 JQWOJYMLWBXBOQ-CQSZACIVSA-N 436.581 4.771 0 40 IJAB CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccccc1OCC 1107191 QIMNPOBYSMUNDJ-UHFFFAOYSA-N 435.520 4.892 0 40 IJAB CCOC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 1240311 POQLJNPBYXGKAM-UHFFFAOYSA-N 445.610 4.945 0 40 IJAB S=C(Nc1ccc(I)cc1)SCc1ccc2c(c1)OCO2 1565602 XRGBXEDMAIENHA-UHFFFAOYSA-N 429.304 4.650 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2234929 AXMJAGCSBASFPQ-NRFANRHFSA-N 441.911 4.815 0 40 IJAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3)o2)n(-c2ccccc2)n1 2623391 RASBNHIPMPRTHC-UHFFFAOYSA-N 433.537 4.951 0 40 IJAB Cc1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)c(C)c1 2716390 CPVDTCSJBVOEJO-UHFFFAOYSA-N 432.495 4.659 0 40 IJAB CC(C)CCOc1cccc(OCC(=O)Nc2ccccc2I)c1 3196433 IEGOCCQRBTUIAJ-UHFFFAOYSA-N 439.293 4.734 0 40 IJAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1O 3271558 GXSKPJZAADQJEG-RWCYGVJQSA-N 444.698 4.945 0 40 IJAB CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 5944806 UOBWGAWPFHTGPJ-UHFFFAOYSA-N 443.528 4.737 0 40 IJAB CCOc1ccc(C(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1 8626927 RZZSSSXSEJOBMI-UHFFFAOYSA-N 426.538 4.507 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c(C)c1 9238302 RMFQFMOYRKVMBC-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB CC(C)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)COc2ccccc2)cc1 9288857 CPSZJLGPZCZBQC-UHFFFAOYSA-N 427.508 4.795 0 40 IJAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 9397956 ILTBOFOANIQTBE-UHFFFAOYSA-N 442.298 4.698 0 40 IJAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1 10131312 LHVYUHDIWZDBPW-UHFFFAOYSA-N 426.519 4.567 0 40 IJAB Cc1ccc2nc(C)c(C(=O)OCC(=O)Nc3ccnn3Cc3ccccc3Cl)cc2c1 11723738 JMWBWJFBZYVDRE-UHFFFAOYSA-N 448.910 4.545 0 40 IJAB COc1ccc(-c2[nH]c3ncccc3c2CN2CCc3cc(OC)c(OC)cc3C2)cc1 12144238 KTMKRRQQOZHEBX-UHFFFAOYSA-N 429.520 4.814 0 40 IJAB Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCCC3)nnc2-c2cccnc2)c(C)c1 12608234 FEHMXAWBBPEMFP-SFHVURJKSA-N 435.597 4.876 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)n1 12823062 CLZTZZFMNWIJIP-QMMMGPOBSA-N 442.850 4.670 0 40 IJAB CCc1ccc([C@@H](NCC(=O)Nc2ccccc2C(=O)NC2CC2)c2cccs2)cc1 13117308 ZQJJPOARLHROBW-XMMPIXPASA-N 433.577 4.520 0 40 IJAB CC[C@H](C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 13513612 YRVXRAVSMWKHJD-FUHWJXTLSA-N 434.989 4.893 0 40 IJAB CCc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 13583670 ASFNJJZTGWQTMQ-UHFFFAOYSA-N 434.561 4.951 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)cc1 13608567 VOOVHGDOTSUMKG-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1cc(Cl)ccc1N1CCOCC1 14049023 JSZXZHUEMFBUNC-UHFFFAOYSA-N 429.879 4.542 0 40 IJAB Cc1sc2nc(S[C@@H](C)C(=O)N3CCc4ccccc43)n(CC(C)C)c(=O)c2c1C 14075768 IJDTZRVCZHSWRK-INIZCTEOSA-N 441.622 4.801 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CC=C(c2ccccc2)CC1 14157382 AEFRRALTWYAVTI-UHFFFAOYSA-N 434.540 4.827 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 15030662 KFTPQTQYLASHSZ-HNNXBMFYSA-N 440.897 4.602 0 40 IJAB CCOc1ccc([C@@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)cc1Cl 15866389 ANZATPZEYWOANC-HOTGVXAUSA-N 434.725 4.634 0 40 IJAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1 17043556 BKSKZGAZJTVZKC-UHFFFAOYSA-N 441.361 4.838 0 40 IJAB C[C@H]1CCC[C@@H](C)N1c1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1 18121985 VYVJPUFMJWRUMD-OYRHEFFESA-N 444.583 4.945 0 40 IJAB COc1ccc(NC(=O)c2cc([C@H]3CCCN(C(=O)C4CCCCC4)C3)no2)cc1Cl 19559413 MIRWUXLVXMHTSD-INIZCTEOSA-N 445.947 4.875 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860354 BGXQDPYOHMSGHF-FQEVSTJZSA-N 449.016 4.645 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 20024296 UECOSVXEOBLNOE-VWLOTQADSA-N 448.588 4.922 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccc(F)cc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448520 WBUKDPSOHLZAPY-AWEZNQCLSA-N 444.915 4.871 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1C 20449457 CGCAEZGDDMGYOI-QGZVFWFLSA-N 438.524 4.835 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1 21579659 RBQUYFXLBTUSML-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB COc1cc(C(=O)OCC(=O)c2oc3ccccc3c2C)cc(OC)c1Br 23229462 PEGARKMJAXSXRP-UHFFFAOYSA-N 433.254 4.561 0 40 IJAB Cc1nc(C2CC2)nc2sc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)c(C)c12 26072831 CBGWMXUPGXKEGT-HNNXBMFYSA-N 432.553 4.599 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1nn(Cc2cccc(C)c2)cc1Br 27917321 DDMOZCFCFNUHDK-UHFFFAOYSA-N 434.721 4.917 0 40 IJAB O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCC(c2nnc3ccccn23)CC1 29706154 VMWCNFFXAOLQHM-UHFFFAOYSA-N 444.922 4.634 0 40 IJAB O=C(CC[C@@H]1NC(=O)c2ccccc2N=C1O)NCCC(c1ccccc1)c1ccccc1 32095541 BIBLNBDBTNYGIV-DEOSSOPVSA-N 441.531 4.505 0 40 IJAB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)c1ccc(OC)cc1OC 34262961 PRLICLKVJOQTML-QQSVUBKYSA-N 439.552 4.611 0 40 IJAB biogenic COc1cccc(Cn2cnc3c(-c4ccc(Br)cc4)csc3c2=O)c1 38653541 IWILNGLDSFRQRU-UHFFFAOYSA-N 427.323 4.944 0 40 IJAB COc1cccc(-n2ccnc2SCC(=O)c2ccc(NC(C)=O)c(SC)c2)c1 40139015 PSUJOHVOHMWLSD-UHFFFAOYSA-N 427.551 4.536 0 40 IJAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(OC)c(OC)c1 44856830 WKWNXPCTBDSJQQ-OAQYLSRUSA-N 430.976 4.837 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1 44884245 JLWVXIJMSMCHGA-KBXCAEBGSA-N 443.396 4.724 0 40 IJAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2ncsc2c1 58160636 OXVVMKQLGYOKKC-UHFFFAOYSA-N 428.561 4.871 0 40 IJAB C[C@H]1CCCN(CCCCNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)C1 58966078 OLIFPRNXNHWXCT-HNNXBMFYSA-N 442.913 4.786 0 40 IJAB CCOc1cc(CNc2nc3c(-c4ccccc4)nnn3c3ccccc23)ccc1OC 67262238 RURHQXDDSIUIOH-UHFFFAOYSA-N 425.492 4.964 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(F)(F)F 67321452 IHJRAGAMKYVGMV-UHFFFAOYSA-N 448.466 4.924 0 40 IJAB COc1ccc(CN(C(=O)c2cnc3c(c2)c(C)nn3C)[C@@H]2CCCC[C@H]2C)cc1OC 95459180 HCSGYRYURNIQQS-IIBYNOLFSA-N 436.556 4.515 0 40 IJAB O=C(CSCc1c(F)cccc1Cl)NCc1nc(-c2ccccc2Cl)no1 95482240 JXKSNSLXXJGREU-UHFFFAOYSA-N 426.300 4.732 0 40 IJAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 97954819 KGRDTHKAUXVLSN-DSITVLBTSA-N 442.515 4.917 0 40 IJAB CCOc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 102739547 BVWGGNMNALAHCY-DNVJHFABSA-N 448.906 4.790 0 40 IJAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 103935721 UBKGRBWKSBVXMC-FCZYIYOXSA-N 446.540 4.982 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)[C@@]3(C)C[C@H]4C=C[C@H]3C4)o2)cc1 108523584 KUMGVMAGKPQWRF-RTNKVPBISA-N 444.491 4.538 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCc2ccccc21 219479458 TZNAJROVGBHOLZ-UHFFFAOYSA-N 432.545 4.575 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220249772 VXZPXJSWRJIWHG-NSHDSACASA-N 435.760 4.748 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220440969 HHRBOWQQEJDJSL-IFXJQAMLSA-N 443.396 4.724 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cccc(Cl)c3)c2)cc1 224148497 BQWCJMGNYGWKCW-UHFFFAOYSA-N 425.868 4.967 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224301953 BGBLSKZLDUUXGQ-SFHVURJKSA-N 448.966 4.828 0 40 IJAB CCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224519859 OBAGOLLMQMPXKF-HXUWFJFHSA-N 445.401 4.714 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 224704714 LUJBTWLKNVGFIT-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1NC(C)=O 225312611 QOHOAQHRXDWMRI-GOTSBHOMSA-N 449.580 4.608 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Cl)c2nc(NN)sc2c1 226313809 APKAHGLSTUXQPG-SSDOTTSWSA-N 431.732 4.948 0 40 IJAB COc1ccc(C2(C(=O)N3CCC(Cc4ccc5ncccc5c4)CC3)CCOCC2)cc1 257275387 NPDWFADYWZVMHY-UHFFFAOYSA-N 444.575 4.773 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)s1 257332377 XXAIFTGCSZCKEQ-SFHVURJKSA-N 428.533 4.969 0 40 IJAB CCN1CCN(C(=S)c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)CC1 408578561 YTLGWFWDLHSFNA-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2=O)c1 408686238 RBGJDOBHBOJIFL-HNNXBMFYSA-N 430.460 4.595 0 40 IJAB Cc1c(/C=C2/SC(=O)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409147947 WZLMJXSTEZQVOY-VXLYETTFSA-N 440.908 4.772 0 40 IJAB Cc1cc(Br)c(NC(=O)Cn2nc(COc3ccccc3)oc2=S)cc1C 409167302 HXPLCLFCINFBAK-UHFFFAOYSA-N 448.342 4.803 0 40 IJAB Cc1ccc(-c2nn(CC(=O)N3CCC[C@H]4CCCC[C@H]43)c(=O)c3ccccc23)cc1C 503568795 JOJHIAJBYIYLKL-HYBUGGRVSA-N 429.564 4.862 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCO[C@H](c4ccc(F)cc4F)C3)c3c(C)noc3n2)cc1 548314419 LYRICKSNZWIBLZ-QFIPXVFZSA-N 449.457 4.999 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 869097 GDPFAQPWBJFWLL-UHFFFAOYSA-N 433.986 4.566 0 40 IJAB COc1ccc2cc(CN(Cc3ccccc3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 879631 XTOHFFLETFMMCI-UHFFFAOYSA-N 435.593 4.746 0 40 IJAB COc1cccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)c1 1017056 YDEQWDIEJFAPSL-JTQLQIEISA-N 429.108 4.626 0 40 IJAB COc1ccc(CN(Cc2cccc(F)c2)C(=O)c2cc3cccc(OC)c3oc2=O)cc1 1342117 PGROEVAUTVCFFB-UHFFFAOYSA-N 447.462 4.792 0 40 IJAB CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C 2057831 DXNQFRZZTTWUBB-IBGZPJMESA-N 435.307 4.586 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc3nc(SCC(=O)O)n(Cc4ccccc4)c(=O)c23)C1 2183455 LCWZEQYPQQOJQJ-HNNXBMFYSA-N 442.606 4.834 0 40 IJAB CC(C)(C)c1ccc([C@H]2CC(=O)c3cnc(N[C@H]4OC(=O)c5ccccc54)nc3C2)cc1 2412825 OUXINPKKHJXQRH-MWTRTKDXSA-N 427.504 4.968 0 40 IJAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@H](c2ccccc2)N3)cc1 2419504 RWTJWDGNESMYHL-DHIUTWEWSA-N 439.519 4.614 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccccc2)cc1 2446005 GECKEUQSAMRFMJ-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccccc4F)n3n2)n1 2969170 HHDKPHQOMYWHSK-UHFFFAOYSA-N 432.528 4.765 0 40 IJAB Cc1ccc(N2C(=O)/C(=C\Nc3ccnn3Cc3ccccc3)c3ccccc3C2=O)cc1 3423286 CCHCMYPCAJZCNV-ULJHMMPZSA-N 434.499 4.880 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@H](C)c2ccccc2)c2sccc23)cc1 8618982 MXWNYMNWSAHNDN-OAHLLOKOSA-N 449.561 4.653 0 40 IJAB Cc1cc(S(=O)(=O)N[C@@H](C)c2nc3ccccc3n2C(F)F)ccc1Br 9336014 BZJAAOXNDWEWMH-NSHDSACASA-N 444.301 4.542 0 40 IJAB CCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 9431860 SHYRRKJDDPPDAL-VGVSJJQXSA-N 435.998 4.779 0 40 IJAB COc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 9586161 LKFZJQKXKLSCNZ-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB CCOc1c(Br)cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1OC 9632282 KDPDXYSFIDWNDG-UHFFFAOYSA-N 448.342 4.551 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)N(C)Cc2ccccc2N2CCCC2)cc1 9670328 IKADIZVRQCLSCX-UHFFFAOYSA-N 433.552 4.672 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)c1nnc(-c2cccs2)o1 9799437 MEMGUFRDTZSTAG-QMMMGPOBSA-N 439.353 4.931 0 40 IJAB Cc1cc(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1F 10166156 VXAXQWZUVXBPAD-UHFFFAOYSA-N 444.475 4.797 0 40 IJAB O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)Nc1ccc(Cl)c(Cl)c1 11793910 ZRJOKKNPLDLJNN-UHFFFAOYSA-N 425.341 4.643 0 40 IJAB Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 12711147 OAWYKHASYREJOL-GOSISDBHSA-N 425.916 4.703 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 12786156 CMYPDCJTTAZVRG-SANMLTNESA-N 432.539 4.537 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)C1(c2cccc(Br)c2)CCCC1 12861324 YBYXYWRNALIYEN-UHFFFAOYSA-N 431.330 4.867 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)c2ccccc12 12866160 NZODJOTYWBGCBB-QGZVFWFLSA-N 434.511 4.717 0 40 IJAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 13010369 GJLGYMYJJJNRER-UHFFFAOYSA-N 444.453 4.728 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CN(C)Cc4ccc5c(c4)OCO5)[nH]c(=O)c23)cc1 13112973 MOKFTGKLOCCULP-UHFFFAOYSA-N 433.533 4.629 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCC(c1ccccc1)c1ccccc1 13145502 YEIIIOQHXOIURD-VWLOTQADSA-N 432.539 4.919 0 40 IJAB Cc1c(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(O)c(Cl)cc12 13576290 KZEDYWXLSORETA-UHFFFAOYSA-N 427.762 4.540 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc21 13610468 MSXVLXKCIWDGDV-UHFFFAOYSA-N 448.588 4.632 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713124 ZEWIJHDNDYEZIG-QHCPKHFHSA-N 438.549 4.971 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](NCc1nnc2ccccn12)c1ccccc1 14186176 DVPISMYBBBNAPR-FQEVSTJZSA-N 426.307 4.506 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1 14269175 JKBGVYURMRIDKW-UHFFFAOYSA-N 444.512 4.904 0 40 IJAB C[C@@H](NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccc(S(C)(=O)=O)cc1 16109675 NVSSWCHUJGTQIH-GFCCVEGCSA-N 432.394 4.508 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)cc2C)CC1 16725527 YJPMVAAKWPOTKJ-UHFFFAOYSA-N 446.599 4.592 0 40 IJAB COc1cccc(CN2CCC[C@@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)c1 19565031 BVIJHVMBGZKGKJ-PXDATVDWSA-N 433.527 4.613 0 40 IJAB COc1ccc2c(c1)c(CN1CCO[C@H](c3ccc(-c4cncnc4)cn3)C1)cn2C(C)C 19693633 JALASZIHXZDMPZ-SANMLTNESA-N 443.551 4.656 0 40 IJAB CN(C)c1ccc(CCC(=O)N2CC[C@]3(C)[C@H]2CCCCC(=O)N3Cc2ccccc2)cc1 19713403 OQOJCLMHHVEAAQ-LEAFIULHSA-N 447.623 4.648 0 40 IJAB O=C(Nc1nccs1)c1cc([C@H]2CN(Cc3ccc(F)cc3)CCO2)nc2ccccc12 19759503 VAJNRIOUKGSBDU-JOCHJYFZSA-N 448.523 4.656 0 40 IJAB CC(C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 19859652 DRYLBMQCXNERAS-SFHVURJKSA-N 434.989 4.644 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12 20675155 FHQPAMCWXJWZIQ-XZOQPEGZSA-N 449.551 4.741 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1 24073642 LLMONNUWBRWLPP-UHFFFAOYSA-N 440.528 4.576 0 40 IJAB O=C(Cc1csc(-c2ccccn2)n1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 26391528 OHICIIKGHDBVEF-UHFFFAOYSA-N 449.557 4.814 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)NC[C@H](c3ccccc3Cl)N3CCOCC3)oc2c1 27994054 HXDCYEOGBYVMPK-HXUWFJFHSA-N 426.944 4.815 0 40 IJAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)c(OC)c2)N(Cc2ccccc2)C3=O)cc1 32594201 VFFHDBQZOGNIOO-RUZDIDTESA-N 441.487 4.545 0 40 IJAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccn2)n1Cc1ccccc1 35290242 SOEJFYHDVLUKNB-GOSISDBHSA-N 429.549 4.816 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1ccccc1F 35291491 IGIXKTWQTRUHDO-OAQYLSRUSA-N 438.528 4.514 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCC[C@@H]1c1ccsc1 40105498 QNEKZJQIDGLYIA-QGZVFWFLSA-N 425.476 4.973 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)c(C)c1 57426336 FNQLYNNUROSMHB-UHFFFAOYSA-N 443.638 4.864 0 40 IJAB Cc1nc(N[C@@H](CN(C)C2CCN(C)CC2)c2ccccc2)c2c3c(sc2n1)CCC3 58159906 NZJGSZOHIMYGHH-NRFANRHFSA-N 435.641 4.668 0 40 IJAB CC(C)C(=O)[C@@]1(C(=O)Nc2ccccc2)O[C@]1(C(=O)c1ccc(F)cc1)c1ccccc1 65734424 AAEQXEDPVFIFDK-UIOOFZCWSA-N 431.463 4.537 0 40 IJAB in-vitro C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70687901 STPSRYKELIQVSH-JDCYIJTISA-N 432.645 4.909 0 40 IJAB biogenic CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC 106704139 GTLCDROCYFAPMT-ZHZULCJRSA-N 440.521 4.549 0 40 IJAB COc1ccc(NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1 113963464 NTHGIFHLIHMINR-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1O 222578282 UMAQSFPYIIQMLX-MZPVMMEZSA-N 434.359 4.538 0 40 IJAB C[C@H](NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)OCCO2 222716715 CHOUXTYASMEOEA-HNNXBMFYSA-N 449.378 4.854 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223000276 HAXSAJYHTZEBRF-UXHICEINSA-N 447.391 4.798 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1 223029363 CIDOAPHDWBUVKP-NHCUHLMSSA-N 427.957 4.922 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(F)c3)c(Cl)c2)cc1 224241152 UHXUWBFGPZTDKC-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc(OC)cc1 224600579 ILYVARZBJLWLQI-UHFFFAOYSA-N 435.476 4.696 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 225377810 DZNATTFOUNMILV-PMACEKPBSA-N 442.625 4.569 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225460584 RQSWQUCTKPGMSJ-CVDCTZTESA-N 442.625 4.651 0 40 IJAB CCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 225574374 TVTNEAGCGWDXAW-UHFFFAOYSA-N 428.548 4.623 0 40 IJAB CCC(CC)C(=O)N[C@H]1CCCc2nc(C3CCN(C(=O)C(CC)CC)CC3)ncc21 257218966 DFARAKSDQHUUHP-QFIPXVFZSA-N 428.621 4.549 0 40 IJAB Cc1ccc(Cc2cc(C)nc([C@@H]3CN(C(=O)c4n[nH]c5ccc(C)cc45)CCO3)c2)cc1 257243372 IGQFECBKSGFEMK-VWLOTQADSA-N 440.547 4.688 0 40 IJAB C/C(=C\c1ccccc1)CN1CCO[C@@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 257288200 PTHSFYHGPACUDQ-YNZBZNKJSA-N 435.543 4.658 0 40 IJAB Cc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccccc1)O2 257296716 REBILDIPPPCJBB-NDEPHWFRSA-N 443.543 4.701 0 40 IJAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccccc3)n2)CC1 260723434 YHXBMJYACZVQJB-LJQANCHMSA-N 438.645 4.578 0 40 IJAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(F)cc1 645620 OFUIAVRUWLKOOD-UHFFFAOYSA-N 447.484 4.579 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1 883924 BUSNWXJYWZZPDD-UHFFFAOYSA-N 449.454 4.910 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1ccco1 976139 WOOYBQJRYSYYOI-UHFFFAOYSA-N 432.505 4.520 0 40 IJAB O=C(CSc1nc(CCC2CCCC2)nc2ccccc12)NCc1ccc2c(c1)OCO2 1356000 JKQKVRONTFCENZ-UHFFFAOYSA-N 449.576 4.890 0 40 IJAB O=C(c1ccc(Cl)c(Cl)c1)n1ccc(-c2nn(-c3ccc(Cl)cc3)ccc2=O)n1 1392536 XPLIBJZVBCCSEW-UHFFFAOYSA-N 445.693 4.745 0 40 IJAB Cc1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)c1 1953698 NKQOIEKEPPYRBR-UHFFFAOYSA-N 437.927 4.811 0 40 IJAB CCCCC(=O)NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 2329844 SLFZFAJMXVCJTE-UHFFFAOYSA-N 433.331 4.656 0 40 IJAB CCOC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 3249723 OLRMLGXQQWYJCY-UHFFFAOYSA-N 448.500 4.986 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCSc1ccc(Br)cc1 3418212 CMGCFDVKTCVWGV-UHFFFAOYSA-N 430.371 4.774 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)c1 3654033 XUNOPIZALPHGBM-UHFFFAOYSA-N 445.562 4.774 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1-c1ccccc1 8825320 OOPKBZCJCHEXRZ-QZTJIDSGSA-N 436.581 4.825 0 40 IJAB O=C(CSc1nc(CC(=O)Nc2cccc(Cl)c2)cs1)Nc1ccc(F)cc1 8851976 KONRRXPMVOKDOY-UHFFFAOYSA-N 435.933 4.848 0 40 IJAB COc1ccc(O[C@H](C)C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1 8994612 WMALFOUVXQIPOL-OAHLLOKOSA-N 429.904 4.603 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)cc1 9002260 AQWQTUNXVNLCOD-UHFFFAOYSA-N 431.535 4.710 0 40 IJAB CS(=O)(=O)N1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9260780 QLCXKXNKRZXDGY-OAQYLSRUSA-N 448.573 4.712 0 40 IJAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1cccs1 9440378 MRUZFKFNSARDRV-LJQANCHMSA-N 435.530 4.816 0 40 IJAB O=C([C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1)N1CCCC1 9494031 BQFMSVITHCHBBQ-OAHLLOKOSA-N 440.878 4.857 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)Oc1ccccc1 9569467 SODAUPCLEJKVBD-UHFFFAOYSA-N 426.469 4.578 0 40 IJAB Cc1ccc(CNC(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)cc1 9608960 CIMADYOMVVAQAL-UHFFFAOYSA-N 433.435 4.728 0 40 IJAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCCC[C@@H]1c1nc2ccccc2s1 9714271 RIQCBFODYLCPDQ-QZMUEMGWSA-N 429.549 4.703 0 40 IJAB Cc1ccc(NC(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9746207 OCCJWEQLWLYGNE-QFIPXVFZSA-N 443.613 4.675 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10357853 ZBKSACMTAUKTFL-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB CCCCC[C@@H](O)/C=C/[C@H]1c2cc(CCCCC(=O)O)n(-c3ccccc3)c2C[C@@H]1O 11617046 CZIIGGQJILPHEU-RFGNJOGQSA-N 425.569 4.773 0 40 IJAB CNC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC[C@@H](C)C2 12064237 NIBOJEBPSXLKDE-OAHLLOKOSA-N 432.545 4.716 0 40 IJAB COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4ccc5ccccc5c4)c3)cn2n1 12441339 IQIIZKPSJOZPFU-UHFFFAOYSA-N 444.516 4.667 0 40 IJAB C[C@@H](NCc1ccccc1CN1CCCCC1)C(=O)Nc1ccc(N2CCCCC2)cc1 12525032 INROXQRQIHMQOO-JOCHJYFZSA-N 434.628 4.780 0 40 IJAB COc1ccc(-c2nnc(SCc3ccc4ccccc4n3)n2C[C@H]2CCCO2)cc1 12594319 VBMGUMNTMGNTTD-OAQYLSRUSA-N 432.549 4.973 0 40 IJAB COc1ccc(CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1 12806289 IMTNRXTXLLPIIP-UHFFFAOYSA-N 428.488 4.858 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870474 BIGNXLDJHNNAOS-INIZCTEOSA-N 434.974 4.556 0 40 IJAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1ccccc1C(=O)NC1CCCC1 12915408 URTZGEXAJHUGBY-XMMPIXPASA-N 433.577 4.738 0 40 IJAB CN(Cc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 14054630 XEOKUBLKRTURQT-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(N4CCOCC4)cc3)c2n1 14870809 VORYRQABLLJLLR-UHFFFAOYSA-N 446.334 4.704 0 40 IJAB COc1cc2c(cc1NC(=O)CCC(=O)c1ccc3c(c1)OCCO3)oc1ccccc12 15575934 LEUFCWPGMVGLKC-UHFFFAOYSA-N 431.444 4.967 0 40 IJAB Cc1ccsc1[C@H](C(=O)NCc1ccccc1)N(C(=O)c1csnn1)c1ccccc1 15936116 XIQWPJALJKQGPW-HXUWFJFHSA-N 448.573 4.613 0 40 IJAB Cc1nc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1Br 16249908 SBCZUAURCTWHAF-XYOKQWHBSA-N 442.338 4.939 0 40 IJAB C[C@H](Oc1ccc(Br)cc1Cl)c1nn2c(=O)c3ccccc3nc2s1 17100764 RTTPNMXVDBIPBZ-VIFPVBQESA-N 436.718 4.860 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 17945975 CCQPZMHVIORRKE-IBGZPJMESA-N 437.971 4.976 0 40 IJAB CC(C)(C)Nc1c(C2CCN(C(=O)c3cc4c(F)cccc4[nH]3)CC2)nc2cnccn12 19083154 XLAVUBRBYAUDFG-UHFFFAOYSA-N 434.519 4.580 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc(OC)c2)C1 19529025 IHKBMNJHMVOXDH-NDEPHWFRSA-N 442.559 4.573 0 40 IJAB CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)[C@H](C(=O)O)C1 19641875 MOQMWPHXVZCLRE-QZTJIDSGSA-N 444.597 4.639 0 40 IJAB CSc1cccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c1 21099487 FLTKGCZJBRBIKW-UHFFFAOYSA-N 432.505 4.639 0 40 IJAB COc1ccc(CNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccc(F)cc2)cc1 21361975 MYIRGFAQBIVBMB-UHFFFAOYSA-N 431.467 4.806 0 40 IJAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccc(Cl)cc2)CC1 21576528 KKSGLEBPMYNZHQ-UHFFFAOYSA-N 434.367 4.623 0 40 IJAB Cc1ccccc1-c1nc2c3c(C)c(C)n(-c4ccc(Br)cn4)c3ncn2n1 21801645 IOIIABAYSAMESI-UHFFFAOYSA-N 433.313 4.818 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 22342736 KSOCLHXSMVLNEC-LJQANCHMSA-N 443.396 4.644 0 40 IJAB COc1ccc(C)cc1NC(=O)C1CCN(c2ccc(-c3ccc(Cl)cc3)nn2)CC1 22492119 CFQSXIISGTYEIY-UHFFFAOYSA-N 436.943 4.969 0 40 IJAB Cc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(Br)cc1)S2 27525571 REJXAPRIVDGNCY-WBVHZDCISA-N 449.761 4.644 0 40 IJAB Brc1ccccc1-c1nnc(CSc2nnc(Cc3ccccc3)o2)o1 28624520 ARPJJBGSKYLCKY-UHFFFAOYSA-N 429.299 4.765 0 40 IJAB C[C@@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1)c1ccc(-n2cncn2)cc1 32847954 NIOCKVARKBNYEO-MRXNPFEDSA-N 428.458 4.975 0 40 IJAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4cccc(C)c4C)c3)cc(=O)n2c1 33068163 KSCJKRDTIFYDPG-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB COc1cccc(Cn2c3ccc(F)cc3c3ncn(Cc4ccc(F)cc4)c(=O)c32)c1 35400342 WHISMJBEVOVUGL-UHFFFAOYSA-N 431.442 4.735 0 40 IJAB CC(C)(C)c1cc(Cl)c(O)c(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1 35684140 UTAINQZMAQHCQZ-UHFFFAOYSA-N 449.736 4.939 0 40 IJAB COC(=O)C[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1[C@H](C)c1ccccc1)c1cccc(F)c1 36148415 ZWHOCWBKIZUKFK-WSNNEZGNSA-N 436.527 4.820 0 40 IJAB O=c1c(-c2ccccc2)coc2c3c(ccc12)OCN(C[C@H]1CCCN2CCCC[C@H]12)C3 36584858 BSKACKTYAIEHIH-HYBUGGRVSA-N 430.548 4.876 0 40 IJAB biogenic CCOC(=O)c1c(NC(=O)c2cc(C)nc3ncnn23)sc(C)c1-c1cc(C)ccc1C 36619177 FOECCRUSHPLTDV-UHFFFAOYSA-N 449.536 4.515 0 40 IJAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)C(F)(F)F 40717936 QBSICCXWXQNVMT-UHFFFAOYSA-N 432.273 4.816 0 40 IJAB Cc1nc(-c2cccc(NC(=O)CCCn3cnc(-c4ccc(F)cc4)cc3=O)c2)cs1 49028207 MQIJOWBDQGOYIS-UHFFFAOYSA-N 448.523 4.900 0 40 IJAB C[C@@H](NC(=O)NC1CCCCC1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 57015948 NMEGQXPTZNDYOB-AUSIDOKSSA-N 426.630 4.632 0 40 IJAB Cc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)c1 67292200 GEVDZOIUBGMAJP-FGGSVNHKSA-N 441.325 4.645 0 40 IJAB Cc1c(Br)c2ccccc2n1CC(=O)Nc1ccc(Oc2ncccn2)cc1 71819970 XKIQIGMJZPXTHH-UHFFFAOYSA-N 437.297 4.933 0 40 IJAB Cc1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2c1nnc(-c2ccccc2)o1 71889628 OUQLQFUZYGGYQZ-GOSISDBHSA-N 443.956 4.657 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CC(=O)N2CCc1ccccc1 72371839 WMYRNKQTFDQZIL-HSZRJFAPSA-N 446.595 4.551 0 40 IJAB O=C(CSC1=NCCN1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 96794540 IOUZPVSIBHUNDE-OFULPQPTSA-N 430.577 4.502 0 40 IJAB O=C(COc1ccc(Br)cc1C(=O)O)Nc1ccc(Oc2ccccc2)cc1 217719296 QZTMNUXZTBDAGZ-UHFFFAOYSA-N 442.265 4.957 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NCCSCc2ccco2)c(Br)c1 218880650 PTRGCUZSKYEXLS-UHFFFAOYSA-N 426.376 4.768 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220433341 YRYGXZMMNOZZFO-CYBMUJFWSA-N 429.369 4.657 0 40 IJAB CC(C)Oc1cccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220435164 CMVVQZHOKMDGLR-ZDUSSCGKSA-N 445.368 4.574 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 223551408 YLGKRSZXFCHAHP-MRXNPFEDSA-N 436.980 4.574 0 40 IJAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224424945 MHFAZXZQYHAFJX-RUZDIDTESA-N 446.566 4.923 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224918976 TTZSGRHMAXWFSM-UONOGXRCSA-N 443.396 4.588 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 225040717 RGIUGKWSDRGBFO-OALUTQOASA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225478746 BKZBIAHYLDIXPQ-YKSBVNFPSA-N 440.584 4.576 0 40 IJAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C 225526952 LDGSMUUCEFWZAN-ZEQRLZLVSA-N 447.608 4.521 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC)cc1 225543424 NUYNUKZALYSVKY-MHZLTWQESA-N 442.603 4.876 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1 225575341 HGNNNKZLDDJMKQ-BJKOFHAPSA-N 447.608 4.774 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225588899 QXCRPSHQTORFOT-SANMLTNESA-N 428.576 4.540 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4scnc4C)CC3)CO[C@H]21 257295294 QXSVWFLXBGGHCY-AZUAARDMSA-N 426.582 4.931 0 40 IJAB Oc1nc(CSc2nc3c(c(C(F)(F)F)n2)CCC3)nc2sc3c(c12)CCCC3 408581618 JRAGAOUMNDSGDO-UHFFFAOYSA-N 438.500 4.866 0 40 IJAB CCn1c(S/C(=C\c2cccc(OC)c2OC)C(=O)O)nnc1-c1ccc(Cl)cc1 408631164 CLGCKLHRSCTKQD-ATVHPVEESA-N 445.928 4.853 0 40 IJAB Cc1c(Cl)cccc1N1C[C@H](C(=O)NCC(c2ccccc2)c2ccccc2)CC1=O 408709318 ZLJJUGVBPMYJCV-OAQYLSRUSA-N 432.951 4.950 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Br)[C@](O)(C(F)(F)F)[C@@H]2C1 409101911 XCJYLWIJGKVXBC-AEDCBLDQSA-N 447.295 4.974 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)c(Br)c3)C2=O)c1 409153109 COPAUQHFLOOZDI-CXUHLZMHSA-N 449.301 4.572 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(C)c2)C1=O 409213642 UTPGIUMNRLIFID-VYVDHXHBSA-N 439.533 4.952 0 40 IJAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1F 409360997 OLAVXZSETNSFHF-UHFFFAOYSA-N 430.574 4.910 0 40 IJAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 409363585 URHPVMMAUIREDZ-UHFFFAOYSA-N 430.574 4.910 0 40 IJAB CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(F)cc1 1213597637 FVLCVTUWELDKLZ-HXUWFJFHSA-N 434.330 4.998 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(F)cc1 812007 SDLASVKZDQJSRZ-UHFFFAOYSA-N 443.931 4.755 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1OC 881550 IXNOYKNRHBJZDU-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB Cc1cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c(C)n1C[C@@H]1CCCO1 3355357 SDZSWECAEBZFAW-SFHVURJKSA-N 442.610 4.723 0 40 IJAB CCN(C(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1 3431401 WWUJEHDXNSMXGL-IBGZPJMESA-N 443.572 4.979 0 40 IJAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1 3655695 ZMLUBELUVCAQFK-IBGZPJMESA-N 433.489 4.573 0 40 IJAB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1C 6878429 DNFXHWHTPZJBKQ-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 8455767 ICYDCUUFBAPBHR-BODMPHMZSA-N 427.522 4.504 0 40 IJAB CCOC(=O)CSc1cc(C[S@@](=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1 8666741 VKQGQMHWPHTTBP-LJAQVGFWSA-N 446.981 4.760 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C 8801760 WDFRZWZVNXEEHH-UHFFFAOYSA-N 434.518 4.517 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccc(F)cc3)cc21 8959995 CCVWGVHMWZBQLT-UHFFFAOYSA-N 428.504 4.641 0 40 IJAB CCN(CC(=O)NCc1cccs1)C(=O)c1cc(-c2cccs2)nc2ccccc12 9173293 HWSWYKMSYQQJLK-UHFFFAOYSA-N 435.574 4.803 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1 9216655 SEEDONPRXNZQCH-UHFFFAOYSA-N 430.508 4.603 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)C1CCC(Cn2nnc3ccccc3c2=O)CC1 9452606 AYFACTFMGWILBI-UHFFFAOYSA-N 431.323 4.543 0 40 IJAB CN(CC(=O)NCc1ccco1)C(=O)c1cccc(CSc2ccc(Cl)cc2)c1 9465373 DIVMMMPEHSERFZ-UHFFFAOYSA-N 428.941 4.614 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1 9583301 JLNCBZURYOAAOT-QGZVFWFLSA-N 425.579 4.574 0 40 IJAB Cc1ccccc1NC(=O)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 9661645 AMGOOQIXTLCMAX-UHFFFAOYSA-N 434.499 4.748 0 40 IJAB COc1ccc(CCNC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1OC 9833624 VCTPNZZBNWUKTI-UHFFFAOYSA-N 432.520 4.508 0 40 IJAB CCCCC(=O)Nc1cc(OC)c(NC(=O)c2ccc(Br)cc2)cc1OC 12641190 ARALKIFLFNTZIC-UHFFFAOYSA-N 435.318 4.847 0 40 IJAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 12977659 BFRLYXPHQVPKQW-ZDUSSCGKSA-N 426.485 4.883 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C 13096445 LGZJUABHDKVPLC-UWJYYQICSA-N 444.597 4.928 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 13674720 RVTBVDKQGPJQIM-INIZCTEOSA-N 437.005 4.589 0 40 IJAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1COc1ccccc1 13986947 OEUVMEZKGFATPI-UHFFFAOYSA-N 428.532 4.822 0 40 IJAB CC(C)c1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccccc2)cc1 14411587 SNENRHVWEVBHMR-UHFFFAOYSA-N 444.503 4.922 0 40 IJAB COc1ccc(NC(=O)[C@]2(c3cccs3)CC(=O)N2c2ccc(C)c(C)c2)c(OC)c1 15413006 DWNMTEMRESOQMG-XMMPIXPASA-N 436.533 4.653 0 40 IJAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 16293521 CTDWKMZJCZSADB-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccccc1 16347023 SLMDZVUZCGOLKO-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1ccc(Br)o1 17178253 XGRPLXZWOXCZHE-UHFFFAOYSA-N 425.282 4.887 0 40 IJAB CCCc1ncc(-c2onc(C)c2C)c([C@@H]2CCCCN2C(=O)COc2ccccc2)n1 19525518 QDFFEHDNHXGXLC-NRFANRHFSA-N 434.540 4.834 0 40 IJAB COc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)c(OC)c1 19594041 KSZNMNKBIMMYHR-UHFFFAOYSA-N 445.556 4.622 0 40 IJAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(N)=O)C1 19645149 FZRVAJWJYAEIRV-UAGQMJEPSA-N 446.613 4.774 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)c3cn4ccc(C)cc4n3)c2)cc1 19690671 MYTUJDYSCGFMRF-DEOSSOPVSA-N 426.520 4.999 0 40 IJAB COc1cccc(-c2ccc([C@H]3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)nc2)c1 19693595 RKIUGDUJHDBCHA-AREMUKBSSA-N 441.531 4.771 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)s1 19694328 FXWNHLIEADKNLJ-LJQANCHMSA-N 439.560 4.789 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1[C@H]1CC=CCC1 19820313 BLBRXZKSMKNORF-AJSBUHFISA-N 429.520 4.660 0 40 IJAB CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)/C=C/c4ccccc4)c3)nc2s1 20859194 PZAWELAMVFQZAI-VAWYXSNFSA-N 446.532 4.505 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(c2ccc(-c3cccs3)nn2)CC1 20991843 RIXJVZSZOSPLDB-UHFFFAOYSA-N 448.470 4.959 0 40 IJAB CN(C)[C@H](CNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccco1 22381550 QNSAXLFDWOWIKI-OAQYLSRUSA-N 429.520 4.953 0 40 IJAB Oc1c([C@H](c2ccccc2)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 22851819 DWGHDPOTRZWQQC-FQEVSTJZSA-N 428.517 4.904 0 40 IJAB O=C(COc1ccc(Cl)cc1)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 22907729 CCYWPDDAZZUVPY-NRFANRHFSA-N 426.969 4.696 0 40 IJAB C[C@H](O)CNCCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 23469501 DHPYLJQZFQXWFE-INIZCTEOSA-N 433.379 4.786 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OCC)cc3)on2)sc(C(C)=O)c1C 27744802 LAWZWTWZFNTYQU-UHFFFAOYSA-N 442.493 4.742 0 40 IJAB O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccccc2-c2cccc(C(=O)O)c2)s1 27914207 TWBOUTZFVDDISM-UHFFFAOYSA-N 449.463 4.727 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-n2cccc2)n1Cc1ccccc1 28534758 ZZLXHPARPXNIGE-UHFFFAOYSA-N 437.956 4.810 0 40 IJAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C)c1ccc(C)cc1 30848188 HWMMYBORXPYFMJ-QHCPKHFHSA-N 428.598 4.605 0 40 IJAB COc1cccc(N2CCN(CC(=O)N3c4ccccc4Sc4ccccc43)CC2)c1 35828011 XTDGGNQZDBOEPQ-UHFFFAOYSA-N 431.561 4.647 0 40 IJAB CC(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccs3)C2)cc1 36393655 KEHVETQBBOKBIE-NRFANRHFSA-N 439.562 4.555 0 40 IJAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3o2)c1C(=O)N1CCCC1 40142207 YVULDJQRBLLXAA-UHFFFAOYSA-N 427.298 4.992 0 40 IJAB Cc1ccc2nc(COc3ccc(NC(=O)Nc4cccc(C)c4C)cc3)cc(=O)n2c1 41086255 DVXXNWMCHHKNSI-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB Cc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 57473499 HXWIUACEGGKPCV-UHFFFAOYSA-N 449.601 4.764 0 40 IJAB Nc1c(-c2ccccc2)c(CN2CCN(c3ccccc3F)CC2)nn1-c1ccc(F)cc1 57772692 XAXRHKPTGSEYCL-UHFFFAOYSA-N 445.517 4.722 0 40 IJAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc(C(C)C)cc4)c3)n2)c1 67289463 AORAYZSUZJFCOR-UHFFFAOYSA-N 428.492 4.636 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70687896 STPSRYKELIQVSH-CFIQCYBFSA-N 432.645 4.909 0 40 IJAB biogenic Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 72353843 QVDGJGYSTJNDKG-IBGZPJMESA-N 440.469 4.809 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)Cn3c(C)cc4ccccc43)n2)s1 72375421 KOAUPXDEMRFJBZ-FQEVSTJZSA-N 446.580 4.866 0 40 IJAB Cc1sc2c([C@H]3CCCN(C(=O)c4cc[nH]n4)C3)nc(Nc3ccccc3F)n2c1C 72390988 LAMLQFUVDBDIHC-HNNXBMFYSA-N 438.532 4.638 0 40 IJAB CC(C)Oc1cccc(CN2CCC[C@@H]([C@H](NC(=O)c3ccccn3)c3ccccn3)C2)c1 72398671 PAXPZFAIOXDMHG-GJZUVCINSA-N 444.579 4.647 0 40 IJAB O=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1 85342741 KYOQVNWUKBXZGS-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB COc1cc(/C=C/C(=O)NCc2sc(-c3ccccc3F)nc2C)cc(OC)c1OC 96102827 FCLWYHASHJLJOR-MDZDMXLPSA-N 442.512 4.613 0 40 IJAB O=C(Nc1ccccc1Cc1nc(-c2ccncc2)no1)c1ccccc1Br 96119633 PGVCCZBJNURFQH-UHFFFAOYSA-N 435.281 4.737 0 40 IJAB COC(=O)C[C@H](c1ccc(F)cc1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335862 AJWVXZBQWDYRHQ-GOSISDBHSA-N 432.444 4.611 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c2)cc1 100147666 JTHVOPJIVUSOQE-GBXCKJPGSA-N 426.582 4.837 0 40 IJAB COCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(Cl)ccc21 100872490 YUALEEAIYOYREP-JZJYNLBNSA-N 425.735 4.506 0 40 IJAB O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1Cl 102068572 SMYSKMXYRSIGPB-LFSCOCTRSA-N 430.287 4.748 0 40 IJAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)NCc1ccccc1 108053882 DNNVDDOETPCSOO-UHFFFAOYSA-N 446.576 4.747 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 113943337 MZHTWWVIJGQUET-HXUWFJFHSA-N 428.598 4.523 0 40 IJAB O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(Cc2ccccc2)CC1 216480644 JWVVEXLFPWKNSH-UHFFFAOYSA-N 425.576 4.597 0 40 IJAB CC[C@H](C(=O)NC1CCCCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220687913 VHKHOTFJOWUQKK-QGZVFWFLSA-N 435.417 4.767 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 222851227 ZRHUCXGLRRBGJR-OAQYLSRUSA-N 449.016 4.773 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 223027411 YATMYSGMFVFURF-GOSISDBHSA-N 428.598 4.509 0 40 IJAB COc1ccc(CCNC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1 223075299 BZCWBOFNAPAXDV-UHFFFAOYSA-N 448.950 4.914 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 223123891 UFAKHXSLTKSIFT-RBUKOAKNSA-N 442.575 4.834 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 223753646 POUYNAQIDBGEGD-DNQXCXABSA-N 441.560 4.512 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc3ccccc3c2)cc1OC 223864453 GZLAQFJQLRJANX-JWGURIENSA-N 442.471 4.860 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1 223900216 PKTJKPBNJADGAO-IBGZPJMESA-N 440.559 4.804 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224103278 PHPUJGXBXLYWQB-OAQYLSRUSA-N 438.637 4.829 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224299641 MCRFMSSSDPFREH-HXUWFJFHSA-N 437.367 4.624 0 40 IJAB COc1cccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)c1 224692439 OYYZTPAEEXTNLZ-UHFFFAOYSA-N 446.613 4.606 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224978119 XGMOABBGMZSKDH-AREMUKBSSA-N 446.566 4.841 0 40 IJAB Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)c(I)c1 225012077 QCVXICOFSRRGHD-UHFFFAOYSA-N 445.753 4.916 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225040353 XJYRIHSOWFHXKL-PMACEKPBSA-N 445.003 4.976 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(CC)cc1 225217170 YZSLKRWBVJDGOW-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1 225509723 HLMQHXFVBXHHOZ-IBGZPJMESA-N 430.976 4.586 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C 225535794 JNXFCHBQKQRWTO-GOSISDBHSA-N 433.017 4.824 0 40 IJAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 225577026 FVPVPPDYPUUNPQ-UHFFFAOYSA-N 442.987 4.892 0 40 IJAB COC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1 225832331 KESXNRDDISKJSF-UHFFFAOYSA-N 427.460 4.762 0 40 IJAB COc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)Cc2ccccc2)cc1O 257208141 BKXIJDRRPWJLLL-OWKIMSSOSA-N 435.564 4.642 0 40 IJAB CC(C)Oc1cccc(CN(CC(=O)O)C(=O)COc2ccccc2Oc2ccccc2)c1 257270216 MTFJJCLFOWSXPY-UHFFFAOYSA-N 449.503 4.758 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2Cc1cccc(C(=O)O)c1 257283708 OZMABHZWLKQIHI-VABKMULXSA-N 436.552 4.610 0 40 IJAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(Br)cc(OC)c3OC)N21 260783967 UOYDCFULGWUGNR-XWIAVFTESA-N 448.386 4.841 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 260810661 JASGDIGLFZBOGO-KGLIPLIRSA-N 443.396 4.588 0 40 IJAB CCCOc1ccc(N2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408706492 ABKPITWTLLZNCR-QHCPKHFHSA-N 442.559 4.777 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2cccc(C)c2)cc1 409028826 UKNNDKGEVSMQNA-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CCCCOC(=O)c1cc(NC(=O)CSc2nc(O)c3ccccc3n2)ccc1Cl 409175657 AIAKWHNGWIDGGJ-UHFFFAOYSA-N 445.928 4.677 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1 409236395 FPWABCSODJFNGD-HYARGMPZSA-N 428.488 4.676 0 40 IJAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409334885 WURHXVJJCUXOII-BOPFTXTBSA-N 445.338 4.687 0 40 IJAB CC(=O)c1cc(CSc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)on1 1164561096 SROMATYDIHGHMQ-UHFFFAOYSA-N 445.422 4.887 0 40 IJAB O=C(CN1CCO[C@H](c2ccccc2Cl)C1)N1Cc2ccccc2[C@H](c2ccccc2)C1 1615056092 UUGSIZSRCOYXII-AHWVRZQESA-N 446.978 4.888 0 40 IJAB O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(I)cc1 629341 DISSUDQTJRPIAB-UHFFFAOYSA-N 445.285 4.920 0 40 IJAB CC(=O)N[C@@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 777974 DYBPUXNBXIEJES-VIFPVBQESA-N 443.998 4.766 0 40 IJAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1 780542 RNVWCYNOEWJPIV-AFMDSPMNSA-N 430.573 4.994 0 40 IJAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)c1ccccn1 1376608 OBFAALRUGGJRGU-RUZDIDTESA-N 439.515 4.683 0 40 IJAB Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC5(CC4)OCCO5)ncnc32)cc1 1447523 XSIVREZXRVTFPC-UHFFFAOYSA-N 430.483 4.570 0 40 IJAB Cc1oc2cc3oc(=O)c(CCC(=O)NC4CC(C)(C)NC(C)(C)C4)c(C)c3cc2c1C 2095931 DUIJNFJPDXDJTA-UHFFFAOYSA-N 438.568 4.822 0 40 IJAB biogenic CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 2219941 JRNVRFJHBSYQPP-UHFFFAOYSA-N 427.382 4.988 0 40 IJAB CCCCCCOC(=O)c1c(N)n(-c2ccc3c(c2)OCCO3)c2nc3ccccc3nc12 2381612 HKGVYJXAIQSCGU-UHFFFAOYSA-N 446.507 4.664 0 40 IJAB O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ncc(C(F)(F)F)cc1Cl 3269203 BANIWMIFKMBKKI-UHFFFAOYSA-N 441.620 4.785 0 40 IJAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2C(=O)CCC2=O)cc1 8683892 ZXXIMOHQGSAHOD-UHFFFAOYSA-N 427.485 4.869 0 40 IJAB aggregator CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)c1 8845293 MVMJFKAAGRVKPT-DEOSSOPVSA-N 435.524 4.543 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1 9174091 IYZYTPDATSCNMY-UHFFFAOYSA-N 430.570 4.594 0 40 IJAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@@H](c1ccccc1)N2 9344925 YAQRYNCTSOAIAN-SFTDATJTSA-N 425.492 4.685 0 40 IJAB COCCn1c(SCC(=O)c2ccc3ccccc3c2)nc2cc(Cl)ccc2c1=O 9354029 LJFDDEVXZFBZAD-UHFFFAOYSA-N 438.936 4.825 0 40 IJAB COCCCn1c(SCc2cn3c(C)cc(C)nc3n2)nnc1-c1ccccc1Cl 9441407 AYMDJTXWTARVTF-UHFFFAOYSA-N 442.976 4.587 0 40 IJAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1oc2c(Cl)cccc2c1C 9463760 ILADCPXUSGZMCO-UHFFFAOYSA-N 428.916 4.739 0 40 IJAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCC(C(=O)N2CCCCCC2)CC1 9477638 SVFXVHIKZHVDFB-UHFFFAOYSA-N 431.536 4.750 0 40 IJAB O=C([C@H](Sc1nnc(-c2ccccc2)c2ccccc12)c1ccccc1)N1CCOCC1 9514443 GBGAXFYJRNBHPN-XMMPIXPASA-N 441.556 4.989 0 40 IJAB C[C@H]1CCN(C(=O)CSc2nnc(NCc3ccco3)s2)c2ccccc2S1 9514725 PNOMSZNSFXJLBJ-ZDUSSCGKSA-N 432.596 4.753 0 40 IJAB CCn1c(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nnc1-c1ccoc1C 9835452 HTONVLUIAJGTDK-HXUWFJFHSA-N 438.578 4.926 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)c1 10186537 QECMBFITIRHQMU-UHFFFAOYSA-N 449.894 4.617 0 40 IJAB CC(=O)Oc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2c1C 11867369 XSMYATBZDBFDCE-UHFFFAOYSA-N 441.233 4.563 0 40 IJAB CC(C)CCNc1nc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)cs1 12700875 TVGUTKPNYGDYPW-UHFFFAOYSA-N 445.614 4.814 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)NC4CCCCCC4)c(C)c13)CCC(C)(C)O2 12900304 CWNVITXWOXFMAJ-UHFFFAOYSA-N 427.541 4.595 0 40 IJAB biogenic CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)c1 13041794 UFGWXJMOZJCFDH-UHFFFAOYSA-N 443.594 4.610 0 40 IJAB O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14373134 ORQUINVWYQDEJE-UHFFFAOYSA-N 447.771 4.686 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 15309854 QWDXIUVLZVIFPH-UHFFFAOYSA-N 429.369 4.514 0 40 IJAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3)nc2s1 15732007 YSNRWKWKUFTOLB-UHFFFAOYSA-N 436.562 4.648 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1 16293410 PURVVQYKSFJASD-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(NC(=O)Cn2nc(COc3ccccc3)n(Cc3ccccc3)c2=S)cc1 16768609 OQWLETOTVNAEAZ-UHFFFAOYSA-N 444.560 4.989 0 40 IJAB CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 19502965 HOUJIMFSWJIUMS-FTJBHMTQSA-N 448.607 4.552 0 40 IJAB COc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccccc4F)C[C@H]23)c1 19566355 JQCOWFVDLZOOQJ-DGWZTRNLSA-N 436.571 4.841 0 40 IJAB COc1ccccc1C(=O)N1CCC(Cc2cc(NCc3ccccc3F)nc(C)n2)CC1 19758751 ADBPBBZGNNBKGB-UHFFFAOYSA-N 448.542 4.640 0 40 IJAB Cc1nc(C2CCN(C(=O)CCc3ccccc3F)CC2)ncc1C(=O)Nc1ccccc1 19764155 HZRQPOHOGKDGNB-UHFFFAOYSA-N 446.526 4.515 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCN(c2ccccc2)CC1 19855962 SRJUGNOJQGOWHJ-UHFFFAOYSA-N 426.442 4.679 0 40 IJAB CC(=O)Nc1sc2c(c1[C@H](c1cccc(Br)c1)N1CCOCC1)CCCC2 19938416 JKWXMEJBWJGHHW-FQEVSTJZSA-N 449.414 4.769 0 40 IJAB CCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20190268 LGJJCYSNVZCZPW-UHFFFAOYSA-N 427.551 4.695 0 40 IJAB COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Cl)cc2Cl)cc1 20725276 RZBKBSICIUFYDD-IBGZPJMESA-N 445.306 4.683 0 40 IJAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(Cl)c2Cl)cc1OCC 23533041 VUECQAHHEADASY-UHFFFAOYSA-N 425.312 4.502 0 40 IJAB COc1ccc([C@H](CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1 23573179 CZHNZQZKQDYSJA-NRFANRHFSA-N 430.504 4.512 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)cc1OC 25618179 XZUKKGHHWXWLAT-LJQANCHMSA-N 442.462 4.933 0 40 IJAB O=C(NCCCc1nc2ccccc2[nH]1)c1ccccc1-c1ccc(Cn2cccn2)cc1 29986757 IFYUSHYZUIKLTD-UHFFFAOYSA-N 435.531 4.837 0 40 IJAB Cc1cc(C)c(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@]2(O)C(F)(F)F)c(C)c1 32101225 LXLJAYZGHGVQRS-FQEVSTJZSA-N 440.849 4.532 0 40 IJAB CCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(Cl)ccc3[nH]2)n1C 33067708 NHKVXWFFMJOEOP-UHFFFAOYSA-N 440.956 4.744 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1 35289120 CHUNIBLTFDJPQA-UHFFFAOYSA-N 429.549 4.682 0 40 IJAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(Cl)ccc2C)o1 35292278 XBQCFEGXNVUUOC-GOSISDBHSA-N 446.960 4.704 0 40 IJAB Cc1ccc(-c2nc(Cn3nnc(C(=O)N[C@@H](C)c4ccc(F)cc4)c3C)c(C)o2)cc1 44168620 MRRRCLIKIAFPOB-HNNXBMFYSA-N 433.487 4.537 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 44846742 PULJBIWQIYDRBX-SFHVURJKSA-N 438.549 4.686 0 40 IJAB CS(=O)(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1 48361838 OIPYZJGFGLOAHH-UHFFFAOYSA-N 441.258 4.565 0 40 IJAB O=C(NCc1cccc(Br)c1)c1cc(-c2ccc(Br)cc2)[nH]n1 57477213 BYTKDLFWHHTBHD-UHFFFAOYSA-N 435.119 4.532 0 40 IJAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 57530698 ADGSDHXLXVNSGJ-IBGZPJMESA-N 438.549 4.889 0 40 IJAB FC(F)(F)c1cccnc1-n1ccc(NCc2cccc(OCc3ccccn3)c2)n1 95428439 HPHVEWSAPPCHJZ-UHFFFAOYSA-N 425.414 4.872 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1 96009284 IAHLHFVHQSUNIE-UHFFFAOYSA-N 439.114 4.563 0 40 IJAB O=C(N[C@@H](CC(=O)N1CCOc2cc(F)ccc21)c1ccccc1)c1ccccc1Cl 97576435 KFXWTGSGTOSJPH-FQEVSTJZSA-N 438.886 4.766 0 40 IJAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102760877 JDGAMABBGGXDNF-YPAWHYETSA-N 434.492 4.599 0 40 IJAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N(C)[C@H](C)c3ccccc3)ccc2Cl)C1 106543172 KHKIMAMHXXRYJP-IAGOWNOFSA-N 434.989 4.594 0 40 IJAB CC(=O)Nc1ccc(NC(=O)N[C@H]2CCN(C(C)C)[C@@H]2c2ccc(Cl)c(F)c2)cc1 108492446 YVPCDJJNWZBXTP-LEWJYISDSA-N 432.927 4.783 0 40 IJAB COc1ccccc1C1=NN(C(C)=O)[C@@H]([C@@H]2CC(c3ccsc3)=NN2c2ccccc2)C1 206590192 FLPXCPXXLGASFV-RPWUZVMVSA-N 444.560 4.765 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3C[C@]4(C)CCC[C@H]3C4)c2c1 215700715 HWQQEKKMLPQIAM-WMCQRCMOSA-N 443.547 4.739 0 40 IJAB CC[C@@H](NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O)c1ccc(C)cc1 219183814 JOHRGHAGEAHVKE-JOCHJYFZSA-N 446.572 4.802 0 40 IJAB CCOc1ccc(CCC(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1OCC 219279585 XYWVGQYSAGCSBY-HXUWFJFHSA-N 427.541 4.844 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699427 PZZIAKAIFUDZLN-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 222684696 KLLIUTCQYDMFAM-AWEZNQCLSA-N 425.381 4.557 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 223080823 JULMODXLUJKNJO-OAQYLSRUSA-N 432.564 4.861 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223107362 LWHVLMSLBSVQRV-SFHVURJKSA-N 425.381 4.639 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc2N1CC(C)C 223119927 PSRSOOYQEYVQEL-UHFFFAOYSA-N 440.352 4.829 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1 223128608 LYNBBGLSZMHRAO-DEOSSOPVSA-N 449.982 4.791 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223139159 OBQBWLQMJGPICZ-LJQANCHMSA-N 437.367 4.542 0 40 IJAB O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353533 POXJIWJFRWSGML-NDEPHWFRSA-N 449.554 4.711 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 223991595 XHDXLVINWDLSAW-HSZRJFAPSA-N 442.625 4.901 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 224182915 RLNRXOCPYNNUGS-NRFANRHFSA-N 433.017 4.825 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1C 224229818 GFEUBOHSBVGRNX-IBGZPJMESA-N 430.976 4.525 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 224696513 BUMVKORBRZDNHZ-IBGZPJMESA-N 446.613 4.608 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224766950 RXMOTRBVXZOKBL-RUZDIDTESA-N 432.539 4.533 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 225007048 WYWULZSCEZFCOX-UHFFFAOYSA-N 448.394 4.681 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C[C@@H]2C=CCC2)CC1 257210004 BSSQYRBLRPLWTB-JOCHJYFZSA-N 430.592 4.997 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)n1 257235368 GXNQLMNFGZKESJ-MRXNPFEDSA-N 436.585 4.520 0 40 IJAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1 257268521 MMCBRLJNYGQNJX-UHFFFAOYSA-N 439.924 4.680 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CN(Cc3ccncc3)CCO2)n1 257289954 QAXJDKQNCMFACW-HSZRJFAPSA-N 427.470 4.968 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257291256 QGGPNRXGYYGQDK-FQEVSTJZSA-N 430.426 4.815 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408690159 ZVHBKMWXNJYSPU-LJHODMEESA-N 445.346 4.972 0 40 IJAB CCOc1ccc(NCc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 409115870 LGVJOLIMYMVGDB-UHFFFAOYSA-N 427.522 4.782 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 409136748 VCUVZWWFGKIIOF-UHFFFAOYSA-N 440.540 4.839 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)c(C)c1 409364292 WAHSKZBDRUUICC-UHFFFAOYSA-N 430.574 4.735 0 40 IJAB Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)C1 1565196356 MYKJEHCWEULGCN-CSODHUTKSA-N 445.485 4.707 0 40 IJAB CCOc1ccccc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCC1)c1cccs1 800223 PGTVLDKLTDTAOI-GOSISDBHSA-N 440.487 4.842 0 40 IJAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1352770 OAWYKHASYREJOL-SFHVURJKSA-N 425.916 4.703 0 40 IJAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 1507488 QQUUHEBBQMOFIE-UHFFFAOYSA-N 441.578 4.545 0 40 IJAB Brc1cccc[n+]1-c1ccc2cc(-[n+]3ccccc3Br)ccc2c1 1870628 AELABBYPSJDWON-UHFFFAOYSA-N 442.154 4.918 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1 2203731 RDNXRSVFCWOBBT-UHFFFAOYSA-N 430.537 4.579 0 40 IJAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccccc1F 2419117 IFPLFPOLJMGCGD-FQEVSTJZSA-N 429.875 4.946 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)c1 2444739 SIDIELIJZVUPAP-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1OC 2627019 VEJIYTVTFYTZFM-UHFFFAOYSA-N 437.546 4.988 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3216634 RMSGWQKPPLPGIA-UHFFFAOYSA-N 432.284 4.623 0 40 IJAB Cc1ccc(C(=O)[C@H]2Sc3nnc(C(F)(F)F)n3N[C@@H]2c2ccc(Cl)cc2)cc1 3258154 SRKWPRWSDGVEGZ-ZBFHGGJFSA-N 438.862 4.901 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 3306465 FMCIKLGSNDHOFT-UHFFFAOYSA-N 441.940 4.743 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 4163888 JPYVZGJZYUUYEU-VWLOTQADSA-N 448.613 4.983 0 40 IJAB FC(F)(F)c1ccc(-c2nc(-c3cccnc3)ncc2-c2nnnn2-c2ccccc2)cc1 8445464 DUMBLMDHRVHOGD-UHFFFAOYSA-N 445.408 4.867 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 8825020 ASFKHIOUIOBMEM-UHFFFAOYSA-N 442.519 4.645 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCC[C@H]2CCCC[C@H]21 8923005 DUVBTSXVCLWYQJ-IFMALSPDSA-N 447.608 4.662 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(Cl)cc4Cl)c3)nn12 8992681 FZUWIIMRFUZLPW-UHFFFAOYSA-N 448.335 4.983 0 40 IJAB O=C(c1ccccc1)c1cn(Cc2ccc(Cl)cc2)c2cc3c(cc2c1=O)OCCO3 9610724 PBJLFLHEMKQVEY-UHFFFAOYSA-N 431.875 4.705 0 40 IJAB Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccc(N)cc1 9805760 FQWWSTCIRQBKSW-UHFFFAOYSA-N 429.505 4.695 0 40 IJAB Cc1cc(C)cc(-n2c(S[C@@H](C)C(=O)NC3CCCCC3)nc3ccccc3c2=O)c1 10368649 NDHVKAQPTKDZHT-SFHVURJKSA-N 435.593 4.932 0 40 IJAB C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 11405963 QCMBKVGVPDMBAO-HXUWFJFHSA-N 448.526 4.671 0 40 IJAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1ccc2c(c1)OC1(CCCC1)O2 11969591 AVTHKPQSGKZQAU-UHFFFAOYSA-N 435.505 4.618 0 40 IJAB CCCCCCOc1ccc(C(=O)NC(=S)N2CCCCC2)cc1Br 12137520 KDJNFMQINSQFTB-UHFFFAOYSA-N 427.408 4.909 0 40 IJAB Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 12572779 LWIJVOYZXXCDSK-UHFFFAOYSA-N 443.971 4.832 0 40 IJAB COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 12653629 IORYFKSDHWTEFE-YQWWFSPMSA-N 439.596 4.937 0 40 IJAB biogenic COCCn1c(Sc2cc(C(F)(F)F)nc3ccccc23)nnc1-c1ccncc1 12766622 RFCOQSZKRRSLCG-UHFFFAOYSA-N 431.443 4.705 0 40 IJAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)C1CCCCC1 12882000 UTFHUWZBZIRWQZ-IBGZPJMESA-N 449.020 4.661 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 13163911 YENLZGUMRKMIQP-FQEVSTJZSA-N 448.866 4.740 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SC[C@H]1CCCO1)O[C@H](C)C2 14128596 VPVUECPBQDGVFM-VQIMIIECSA-N 427.566 4.610 0 40 IJAB O=C(c1sc2ccccc2c1Cl)N1CCN(Cc2nc(-c3cccs3)no2)CC1 14480774 AELVVOBWABYZCM-UHFFFAOYSA-N 444.969 4.624 0 40 IJAB CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 14666280 VBNPRMURRPPWTM-UHFFFAOYSA-N 438.549 4.802 0 40 IJAB COc1cccc(OC)c1C(=O)N[C@H](c1nnc(-c2ccccc2)o1)c1ccccc1Cl 16228108 KZEPJBYWEPFMNR-NRFANRHFSA-N 449.894 4.927 0 40 IJAB O=C(C1CCCC1)N1CC[C@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1 19294153 OEKMPVFWNVEMHJ-IBGZPJMESA-N 431.515 4.927 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2cc3cccc(OC)c3o2)CCO1 19697543 MIAUIWKTHSDQHG-IBGZPJMESA-N 436.533 4.589 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)nc2c1CCC(=O)N2Cc1ccccc1 19739458 NYQUTHCUMIKWEN-JOCHJYFZSA-N 446.595 4.551 0 40 IJAB O=C(C[C@@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)NCCc1ccccc1 19962091 BMMDXKANJQLILA-XMMPIXPASA-N 442.563 4.564 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN1c2ccc(C)cc2-c2ccccc2S1(=O)=O 20063255 LQORFRJEGQLUEY-UHFFFAOYSA-N 434.561 4.934 0 40 IJAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccccc5C)nc4nc3C2)cc1 20671622 QOHGXWJKOBSSBA-GOSISDBHSA-N 430.533 4.646 0 40 IJAB Cc1csc2nc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)cc(=O)n12 20859409 ZGFYXPHHXUFOQS-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB Cc1cccc(-n2nnnc2SCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1 21262966 FOZOLQMBHYWYMB-QFIPXVFZSA-N 449.967 4.622 0 40 IJAB Cc1cccc(N2C[C@H](C(=O)Nc3cccc(-c4nc(-c5ccccc5)no4)c3)CC2=O)c1 21792242 VKGKIZMLLBJSNE-HXUWFJFHSA-N 438.487 4.704 0 40 IJAB CN(CN1C(=O)C(=O)c2c(Br)cccc21)C(c1ccccc1)c1ccccc1 22419656 SZJJSQODGOHSKB-UHFFFAOYSA-N 435.321 4.657 0 40 IJAB COc1ccccc1NC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 22503945 FXHFMGBJUHNQFY-UHFFFAOYSA-N 443.550 4.542 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(NC(=O)c3ccco3)s2)cc1OC 25618705 GIIYPSXZDVPKEK-OAHLLOKOSA-N 426.494 4.588 0 40 IJAB Cc1cc(NC(=O)COc2c(C)cc(Br)cc2C)ncc1Br 32647100 KNWMWFXSQNPPLS-UHFFFAOYSA-N 428.124 4.549 0 40 IJAB CC1=NN(c2ccc(C(=O)Nc3nc(C)c(Cc4ccc5c(c4)OCO5)s3)cc2)CC1 32926064 XSGZQZCPJJJASO-UHFFFAOYSA-N 434.521 4.609 0 40 IJAB Cc1noc(-c2ccccc2)c1C(=O)Nc1nnc(SCC(=O)c2ccccc2)s1 35671481 QRZRCFUIQTVYHD-UHFFFAOYSA-N 436.518 4.729 0 40 IJAB O=c1c2c3c(sc2nc(SCCCO)n1-c1cccc(C(F)(F)F)c1)CCCC3 36241321 TWFVLDDILBBZQG-UHFFFAOYSA-N 440.512 4.819 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1cccc(F)c1 57487830 ORRHWNPRWXNPON-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)c1 57488243 MCGHRZSTHQWLQQ-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB COc1ccccc1N1CCN([C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 58219020 NUROPUBNQFFNFO-CYBMUJFWSA-N 442.774 4.805 0 40 IJAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(C)cc5)oc4C)ccn3n2)cc1 64977442 UPTIDRJPYOHAGL-UHFFFAOYSA-N 440.503 4.882 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2ccsc2c1=O 67209128 QTBJPOCKJCCEQJ-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB CO[C@@H]1C[C@@H](C)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 70664911 RNNKNCIBOJGMFI-ZJOLYWDOSA-N 432.645 4.765 0 40 IJAB biogenic Cc1cc2nc(C3CCN(C(=O)c4cccc5ncccc45)CC3)cc(C(F)(F)F)n2n1 72340810 BWIFIFLBLAXKGU-UHFFFAOYSA-N 439.441 4.625 0 40 IJAB Cc1cc2nc(C3CCN(C(=O)c4nccc5ccccc45)CC3)cc(C(F)(F)F)n2n1 72340811 XWQQELJKBNPABQ-UHFFFAOYSA-N 439.441 4.625 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(C)cc3)no2)CCN(Cc2ccc(O)cc2)CC1 72393970 OKWGKEUPMVCGDU-UHFFFAOYSA-N 434.536 4.744 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCc4ccc(O)cc4)c(C)c3cc2c1C 96114858 YSXRMGZUESXKEK-UHFFFAOYSA-N 433.504 4.770 0 40 IJAB biogenic OCCCc1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccc(Br)cc1)N2 100869041 KLAYNYOIQCPFBP-GOSISDBHSA-N 445.748 4.675 0 40 IJAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1 101154340 MWQRUOLFFTVKCY-XWGVYQGASA-N 430.479 4.802 0 40 IJAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nnc(-c2ccccn2)s1 103401216 PTGRNIXTWSNVJQ-NYYJTOMGSA-N 433.375 4.663 0 40 IJAB CCCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1OC 108229245 HNWRKYFHMLOJNR-UHFFFAOYSA-N 441.705 4.940 0 40 IJAB NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 206830816 FHOSDLKAQUCLRP-UHFFFAOYSA-N 439.350 4.717 0 40 IJAB C[C@H](NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)c1ccc(F)cc1 219165529 ZJJXAXLIKIEYLX-AWEZNQCLSA-N 444.915 4.532 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222665001 CDXGOVAHRYAENQ-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 222701269 JHMKMCMFQVPOAR-SFHVURJKSA-N 430.976 4.668 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222713946 KINOIUQXJPGDCU-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1 223539537 LEAIHKUCBAIDAN-FQEVSTJZSA-N 428.532 4.865 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 223774167 PLYOYKIDQDPHNQ-RPWUZVMVSA-N 441.560 4.512 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1 224023181 WWFKKGIBBGMVAI-AREMUKBSSA-N 428.576 4.704 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccc(F)cc3)cc2C)cc1 224090398 YEQQWXFKIHUPPI-UHFFFAOYSA-N 426.513 4.516 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCc4ccccc43)c2)c1 224139760 HWKZSOPMSQZSCU-XMMPIXPASA-N 434.561 4.628 0 40 IJAB CSc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1NC(C)=O 225219444 XQQBHRHVKJCSPT-UHFFFAOYSA-N 440.590 4.758 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225608010 UXXHORONXYZMSQ-VGOFRKELSA-N 430.976 4.613 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN(C(=O)c3cc4c(nc3O)CCC4)C2)n1 257322937 WICOZDYLLXPZQM-IBGZPJMESA-N 431.511 4.805 0 40 IJAB CCOc1c(Br)cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc1OC 260766028 ISRIUYZCWOCMCQ-NXOUGTEYSA-N 448.386 4.841 0 40 IJAB O=C1N(Cc2ccccc2)CCC[C@@]12CN(CCc1ccccc1)C[C@H]2c1nccs1 306137958 RLBAMKILNFNPMV-OZXSUGGESA-N 431.605 4.594 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc3c(c2c1=O)CCCC3 408598741 ALNWGKJVHULMGO-UHFFFAOYSA-N 433.986 4.741 0 40 IJAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(C)c(C)c2)cc1 408699376 WMTMZYUTPBKBKM-UHFFFAOYSA-N 425.488 4.899 0 40 IJAB CCCOc1ccc(N2C[C@H](C(=O)NCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408706491 ABKPITWTLLZNCR-HSZRJFAPSA-N 442.559 4.777 0 40 IJAB CC1CCN([C@H](CNC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c2ccccc2)CC1 524502235 UPBPKCVVONLBRQ-BJKOFHAPSA-N 431.584 4.883 0 40 IJAB CC1CCN([C@H](CNC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c2ccccc2)CC1 524502236 UPBPKCVVONLBRQ-DNQXCXABSA-N 431.584 4.883 0 40 IJAB COc1ccccc1[C@@H]1C2=C(CN(C(C)=O)C2=O)Nc2cccc3c2c1cn3CC(C)C 524730260 BJRNNIYPTKTMOF-QHCPKHFHSA-N 429.520 4.506 0 40 IJAB biogenic Oc1cc2c(cc1-c1c(-c3ccc4c(c3)OCCO4)oc3cc4c(cc13)OCO4)OCO2 524731873 NGDOBBVQTZJJGB-UHFFFAOYSA-N 432.384 4.701 0 40 IJAB biogenic Cc1cc(NC(=O)N2CCc3ccc(O)cc3CC2)nn1-c1ccc(Cl)c(Cl)c1 679153203 NOBFUDJBVNEGEA-UHFFFAOYSA-N 431.323 4.826 0 40 IJAB CC[C@@H](NC(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1)[C@H](O)c1c(F)cccc1F 1137414256 ODZACYITFWJXJK-NQIIRXRSSA-N 443.494 4.845 0 40 IJAB CCOC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1-c1ccccc1 1387874 DMHKBLLKVASROO-UHFFFAOYSA-N 431.366 4.755 0 40 IJAB COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccco2)cc1OC 2106942 RJOQHVWKIKROAJ-UHFFFAOYSA-N 448.475 4.705 0 40 IJAB biogenic COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 2231103 PNIHCLIIVSHYNS-UHFFFAOYSA-N 442.471 4.958 0 40 IJAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OC 2256075 SQVNKXFYOTVTGO-FQEVSTJZSA-N 448.500 4.797 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 2448461 IBVLKSFFTBBDTC-UHFFFAOYSA-N 438.887 4.539 0 40 IJAB COc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 2738793 ICIPDJOZTSDOEF-UHFFFAOYSA-N 430.533 4.863 0 40 IJAB O=c1c2ccccc2n2c(SCCOc3ccccc3Cl)nnc2n1-c1ccccc1 3310879 UBHMVNMJWVYCFM-UHFFFAOYSA-N 448.935 4.858 0 40 IJAB O=C(COc1ccc(OCc2ccccc2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8943339 QSVVDTJWQQVHJL-DEOSSOPVSA-N 445.515 4.779 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9210604 AAWYDRUEZCIQJE-HSZRJFAPSA-N 442.471 4.572 0 40 IJAB O=C1C[C@@H](N2CCC(CCc3cc(F)cc(F)c3)CC2)C(=O)N1c1ccc(Cl)cc1 9287942 CMRPYUAFIZDBOK-OAQYLSRUSA-N 432.898 4.595 0 40 IJAB Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c1 9293499 OOAADACSUPZIMW-FCHUYYIVSA-N 431.858 4.678 0 40 IJAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OCCC(C)C)c1 9409080 QSEHVXXMDFTFDJ-VWLOTQADSA-N 449.551 4.789 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(F)cc3F)cccc2c1=O 9459737 MUHAGLUOGSGQFC-UHFFFAOYSA-N 449.409 4.842 0 40 IJAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3F)=NN12 9462609 NKIHUUSNUUGPFZ-IBGZPJMESA-N 430.321 4.554 0 40 IJAB Cc1nc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(Cl)cc1Cl 9499054 FLDILERHEGJUQL-UHFFFAOYSA-N 434.352 4.886 0 40 IJAB Cc1nc(N2CCN(Cc3cn4ccccc4n3)CC2)c2cc(-c3ccccc3)sc2n1 9672216 GQNZGJDTKJXHKO-UHFFFAOYSA-N 440.576 4.637 0 40 IJAB Cc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1Cl 9990847 YAFHIEZOXBPZPL-QPJJXVBHSA-N 425.912 4.554 0 40 IJAB O=C1CCc2cc(-c3csc(NC(=O)c4cccc(Br)c4)n3)ccc2N1 11451247 IZBFPYBGOKRMAJ-UHFFFAOYSA-N 428.311 4.710 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1Cl 12361523 QNZDSUMIDUVYSO-IBGZPJMESA-N 425.312 4.728 0 40 IJAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2C[C@H](C)O[C@@H](C)C2)cc1OC 12418081 XIEANIJBMXCTAL-KBPBESRZSA-N 438.446 4.589 0 40 IJAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(-c3ccccc3)cs2)cc1OC 12441753 PNVCWBDQBNABNJ-UHFFFAOYSA-N 434.521 4.503 0 40 IJAB COc1cc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)ccn1 12557533 DYOYYSXSODADKX-UHFFFAOYSA-N 432.911 4.585 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1c(-n2cccc2)sc2c1CCSC2 12795194 VRVFYOFEVCWYDF-UHFFFAOYSA-N 427.551 4.547 0 40 IJAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(C)CC4)c(C)c3cc2c1-c1ccccc1 13623590 GWYIHMDXMSVDNU-UHFFFAOYSA-N 444.531 4.530 0 40 IJAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 13914385 BKXYZMFZUZUDJL-NRFANRHFSA-N 444.915 4.509 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1 14237866 NFXMLQPJNUAIJW-UHFFFAOYSA-N 439.600 4.718 0 40 IJAB CCCCCCOc1ccccc1/C=c1\sc2nc(/C=C/c3ccccc3)nn2c1=O 16735834 AQHNXQOMHANPIT-BDNXVVLJSA-N 431.561 4.828 0 40 IJAB COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1 16956337 AKIFPGFAUIZLML-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)C1 19641880 MOQMWPHXVZCLRE-ZWKOTPCHSA-N 444.597 4.639 0 40 IJAB Cc1cccc(-c2noc(-c3cccc(NC(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)c3)n2)c1 21792281 QFQIEOVULYIADS-HXUWFJFHSA-N 438.487 4.704 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCCCC3)no2)cc1 21805287 DSWBBEBAGKJZRN-QFIPXVFZSA-N 439.943 4.961 0 40 IJAB CCN(CC)[C@H](CNC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)c1ccccc1 21917816 NIXVSOODWOTVEU-RUZDIDTESA-N 435.568 4.612 0 40 IJAB O=C(COc1ccc(N2CCCC2=O)cc1)N(Cc1cccs1)Cc1cccs1 24467283 OKOJAISLPXUMPQ-UHFFFAOYSA-N 426.563 4.544 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@@H](c1ccccc1)N(C)C 25420014 AOEQWWLIVAMGEY-DEOSSOPVSA-N 440.547 4.581 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCc3sccc3[C@H]2c2ccccc2)C1 25901545 JNHBEANJALOXAM-HYBUGGRVSA-N 448.563 4.914 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@H]1Cc2ccccc2O1 26130176 ILABQJDLNMZUSS-RTWAWAEBSA-N 437.421 4.791 0 40 IJAB O=c1c2ccccc2nc(SCc2coc(-c3ccc(F)cc3)n2)n1C[C@H]1CCCO1 26184986 MZIGCXPKVSEZPR-GOSISDBHSA-N 437.496 4.662 0 40 IJAB O=C(c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)N1CCCC1 28707446 YEIHNXUKTTWMDZ-UHFFFAOYSA-N 439.603 4.830 0 40 IJAB COc1cc(NC(=O)c2cc3sc4ccccc4c3s2)ccc1NS(C)(=O)=O 33069752 JSXWBNTVHLICNE-UHFFFAOYSA-N 432.548 4.748 0 40 IJAB COc1ccc(CN(CC[C@]2(c3ccccc3)C[C@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC 33907964 XQWITZSWWXOLEV-BUEREQSYSA-N 438.612 4.741 0 40 IJAB biogenic O=C(CSc1nc(COc2ccccc2)nc2ccccc12)N1CCc2ccccc21 35292046 QJTGYGAJZDPBRY-UHFFFAOYSA-N 427.529 4.890 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)CC1 38857151 AXERMQSZKCNARK-FQEVSTJZSA-N 446.422 4.863 0 40 IJAB O=c1c2cnc3c(-c4ccc(F)cc4)cnn3c2ccn1CCc1c[nH]c2ccc(F)cc12 40396632 SEPQQNLNQJYAQY-UHFFFAOYSA-N 441.441 4.713 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 57286800 PPFSUHYQTYSURF-UHFFFAOYSA-N 429.564 4.643 0 40 IJAB O=C(CCn1ccc2cc(OCc3ccccc3)ccc21)Nc1nnc([C@@H]2CCCO2)s1 71287072 POBDZWJTANWLQC-NRFANRHFSA-N 448.548 4.952 0 40 IJAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCC2)Nc1cc(Cl)cc(Cl)c1 71328003 YPLTURSTZXXGPF-UHFFFAOYSA-N 430.335 4.924 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(Cc4ccccc4)cc(C)n3)C2)cc1 72356182 BUCDKDOZYWCUTB-DEOSSOPVSA-N 427.548 4.959 0 40 IJAB CC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N(C)CC(F)(F)F)sc2ccccc12 72370795 GIAUEYHRMUFIOP-OAHLLOKOSA-N 426.504 4.869 0 40 IJAB O=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)C1c2ccccc2Oc2ccccc21 77101167 YIZXRCJKUWLAQF-UHFFFAOYSA-N 439.437 4.969 0 40 IJAB COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CSc2ccccc2Cl)cc(=O)c1O 95473893 CSBAVUKGVUODGZ-INIZCTEOSA-N 446.908 4.692 0 40 IJAB CCCNC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CC2 100825073 APLIKJBYXVHGFN-DOMQTXCISA-N 444.531 4.802 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 102730555 QBIYPRGFEDEOSX-DSNGMDLFSA-N 442.515 4.835 0 40 IJAB CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 105105367 DJVKHGGGJZLGII-WKAQUBQDSA-N 434.532 4.745 0 40 IJAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1 106682785 PYBONPXPVHJWIL-WQRHYEAKSA-N 431.897 4.518 0 40 IJAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OCC 106701310 SXFOLVHIXHCFRQ-ZHZULCJRSA-N 440.521 4.549 0 40 IJAB Cc1ccc(C)c(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 219078079 WXMLPHCXJJXVNH-OAHLLOKOSA-N 444.329 4.542 0 40 IJAB CCOc1c(Br)cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1OC 222574251 ISRIUYZCWOCMCQ-JBBXEZCESA-N 448.386 4.841 0 40 IJAB O=C(Nc1ccc(I)cc1)c1cnc(-c2ccc(Cl)cc2)nc1 222603741 SYXKWVZEHWAYBI-UHFFFAOYSA-N 435.652 4.654 0 40 IJAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)o1 222947090 MLGSPLWINYVFRO-FGZHOGPDSA-N 435.549 4.757 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 222989266 UYTBEJBPHYIFPZ-LJQANCHMSA-N 428.598 4.613 0 40 IJAB COc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 223090976 COISIIIOGOIEGF-LJQANCHMSA-N 442.625 4.569 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Br)s1 224591310 NLDFQDJDKGVFJV-IAGOWNOFSA-N 432.368 4.788 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NCC(C)C)cc1 224730170 FJQSKAUEJZVQAA-HSZRJFAPSA-N 445.003 4.861 0 40 IJAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 225027252 KHHPUPUODZVNMV-FCHUYYIVSA-N 433.533 4.955 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 225382289 WWISZGUQXPIZFC-VQTJNVASSA-N 442.625 4.569 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2n1Cc1ccccc1 225738657 NSTLTMFISFLOLK-UHFFFAOYSA-N 430.938 4.566 0 40 IJAB COc1ccc(CCCC(=O)N2CC[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1C 257254581 KDTCZECZLWUHGK-SFHVURJKSA-N 436.577 4.656 0 40 IJAB CC1(C)CCCN(C(=O)[C@@H]2C[C@H](c3ccnc(C(C)(C)C)n3)[C@H](c3cccc(F)c3)N2)C1 257283117 OWVAGHOVAFETEI-HJNYFJLDSA-N 438.591 4.749 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N[C@H](C)c3ccccc3C)cc2)cc1 260565673 RXENLIUYTWKHTQ-HXUWFJFHSA-N 436.577 4.615 0 40 IJAB CCc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 260591886 MXXXSJASESHJTP-MSOLQXFVSA-N 430.614 4.578 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408596807 VBDJHHOITKZVKG-UHFFFAOYSA-N 436.512 4.726 0 40 IJAB CC(C)OC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408623891 SOJQUWAOAAVCSM-XIGIHCPSSA-N 437.495 4.648 0 40 IJAB CSc1nc(N2CCCCC2)c2cc(C(=O)NCc3ccccc3Cl)sc2n1 408624971 WINKGLFFXHEJBO-UHFFFAOYSA-N 433.002 4.987 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]21 408672918 PGWKNBWQLYVKLN-YDGZCJQPSA-N 440.421 4.659 0 40 IJAB COc1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Br)cc3)n2)c1 408699311 STWUIUBOGFEULE-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB CCOC(=O)Oc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1OC 408801247 UHAUDBBPIIZODY-UHFFFAOYSA-N 447.920 4.955 0 40 IJAB COC(=O)C(=Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)C(=O)OC 409049803 XMRIUUCWBSHNPZ-UHFFFAOYSA-N 429.683 4.955 0 40 IJAB O=S(=O)(NCCSCc1c(F)cccc1Cl)c1ccc(Br)s1 409173927 POPHEZZYEZNVSZ-UHFFFAOYSA-N 444.800 4.515 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)cc1C 409411071 TWYQAZPEPJUROP-TWOQFEAHSA-N 432.973 4.676 0 40 IJAB Cc1noc(C)c1NC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 678180938 YGNVRFDCQWEHQC-UHFFFAOYSA-N 427.301 4.818 0 40 IJAB C[C@](CO)(NC(=O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1)c1ccc(O)cc1 1639162210 CVNKAXFWNGTKNK-RUZDIDTESA-N 447.922 4.536 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccccc2C)c1C 778379 CNTVFHBAIHVDAX-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB Cc1ccccc1/N=c1\oc2c(Br)cc(Br)cc2cc1C(N)=O 984946 BMBUMGJGXCMZIK-FXBPSFAMSA-N 436.103 4.598 0 40 IJAB O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1 1324809 RZZZFZAPPODNLP-UHFFFAOYSA-N 449.576 4.860 0 40 IJAB O=C(COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1)N1CCCCC1 2234574 KNODQQRIIOFEJZ-UHFFFAOYSA-N 430.552 4.678 0 40 IJAB C[C@@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 3348034 MWSJYAQKQNDCQP-CQSZACIVSA-N 444.940 4.575 0 40 IJAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(C)n1C[C@H]1CCCO1 3384733 NPVOVGIGPQEZRK-HXUWFJFHSA-N 436.581 4.717 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1Cc1ccc2c(c1)OCO2 3405718 CPEYXWHHHIBXDP-UHFFFAOYSA-N 447.516 4.907 0 40 IJAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1 3534179 FMYVWNLKJDJXNP-UHFFFAOYSA-N 442.535 4.953 0 40 IJAB CCCc1oc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2c1C(=O)OCC 8439218 PFFHMRBKVDGYGN-UHFFFAOYSA-N 431.510 4.762 0 40 IJAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H]3CC3(Cl)Cl)CC2=O)cc1 8915721 HFWXECOUGZSEPV-HUUCEWRRSA-N 430.335 4.759 0 40 IJAB CN1CCN(/N=C2\CC[C@@]3(C)[C@@H](CC[C@@H]4C5=CC=C(C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)CC1 8917850 ODDWMTINKZQETM-ARQDTJQESA-N 449.639 4.572 0 40 IJAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1cc(Cl)ccc1OC 9126431 SHBGZJFSDPBOBR-AWEZNQCLSA-N 430.961 4.670 0 40 IJAB COc1ccc(S[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 9127131 DFBHGPIFOIMVGA-CQSZACIVSA-N 440.487 4.670 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238333 DTOMAEGQLGABGB-UXHICEINSA-N 449.486 4.621 0 40 IJAB C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 9310818 WVYOPITZNFHVDY-IXFSTUDKSA-N 439.515 4.650 0 40 IJAB COc1ccc(-c2nc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 9385684 AGKGZZSSWPQVKU-HXUWFJFHSA-N 436.533 4.957 0 40 IJAB CC(C)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4Cc5ccccc5CN4C3=O)cc2)cc1 9446638 DLZKACRWTNMZTD-DEOSSOPVSA-N 439.515 4.956 0 40 IJAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nc2ccccc21 9492189 TZFJXTUQZWBYBE-UHFFFAOYSA-N 445.544 4.645 0 40 IJAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1ncc(-c2ccccc2)o1 9577426 HSBLIIFICDXZMM-DHUDBDOYSA-N 436.552 4.742 0 40 IJAB CCOc1ccc(-c2nc(COC(=O)/C=C/c3cccc(OC)c3)cs2)cc1OC 9586867 CJKVLAZCONFXIP-DHZHZOJOSA-N 425.506 4.983 0 40 IJAB CCn1c(SCc2cc3c(cc2Br)OCO3)nnc1-c1ccc(OC)cc1 9671919 OOTXMGUSHQRQJF-UHFFFAOYSA-N 448.342 4.757 0 40 IJAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1SCc1ccccc1 10024259 WGFVLVRIZHJFMF-UHFFFAOYSA-N 437.565 4.562 0 40 IJAB COc1ccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)cc1 10120175 VMVVGLINVXWMAG-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1 11770789 MNLZMYXOISWBOP-KRWDZBQOSA-N 433.533 4.754 0 40 IJAB COc1cc(OC)c(C2=CCN(C(=O)CCSc3ccccc3F)CC2)c(OC)c1 11918926 PUTYLVZKKUBGLW-UHFFFAOYSA-N 431.529 4.650 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(OCCOc2ccccc2)cc1 12138023 SSBKMAWVFJBDRQ-UHFFFAOYSA-N 430.504 4.633 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4nc(C(C)(C)C)cc4N3)C2)cn1 12181818 QKBSKUWYYYJDNZ-ZIFCJYIRSA-N 449.521 4.724 0 40 IJAB CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(C(F)(F)F)c2)CC1 12412375 YTKMSLSDJDCPLE-UHFFFAOYSA-N 448.485 4.631 0 40 IJAB COc1ccc(CNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)cc1OC 12520193 OOTSIZVAIHAFIV-UHFFFAOYSA-N 433.533 4.574 0 40 IJAB Cc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12535758 XUDUALMEYQYJGR-UHFFFAOYSA-N 440.912 4.578 0 40 IJAB NC(=O)c1ccc(NC(=O)Cn2c(Cc3cccc4ccccc34)nc3ccccc32)cc1 12575654 AYZOAHOVBLOHAM-UHFFFAOYSA-N 434.499 4.518 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCc4sccc4[C@H]3C)c2)cc1 12584709 NHTRTMJODPDWHR-MRXNPFEDSA-N 426.563 4.617 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(S[C@@H](C(=O)N(C)C)c3ccccc3)[nH]c(=O)c12 12739815 VDZFONMQURCKFI-FZKQIMNGSA-N 429.611 4.803 0 40 IJAB O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12758032 QCKNPLCYHSUFTJ-JNCPLXCYSA-N 434.502 4.529 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976414 IEWOKHFTACPHHU-FRXJQHJJSA-N 431.374 4.595 0 40 IJAB CCC1=CO[C@](CC)([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)CC1 13511960 SCQXXMAARAHUFR-WOLJRWFJSA-N 432.520 4.618 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1)S(=O)(=O)c1ccccc1 13584919 DGUNXEQQHZRGKF-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1cc(C(F)(F)C(F)(F)F)n2nc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2n1 13644810 FFBYRBLYCHBXII-UHFFFAOYSA-N 439.388 4.544 0 40 IJAB COc1ccc(OC)c(CN(Cc2coc3ccc(Cl)cc3c2=O)C[C@H]2CCCO2)c1 13994870 FZOQSZZZUDGWMH-HXUWFJFHSA-N 443.927 4.645 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)SCc2cc(Cl)c3c(c2)OCCCO3)cc1OC 15495167 CDDIUKIRFHMLTM-CYBMUJFWSA-N 437.945 4.779 0 40 IJAB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)c1ccc(OC)cc1OC 15953729 PRLICLKVJOQTML-YMVVMYQSSA-N 439.552 4.611 0 40 IJAB biogenic O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1ncc(NC4CCCCCCC4)c(Cl)c1=O)(C3)C2 16382980 RERUCIOCDOBYHE-IWENEADUSA-N 433.980 4.802 0 40 IJAB CCOc1cc(CNCCCNC)cc(Br)c1OCc1ccccc1Cl 16688659 JBWPRCBQPYIJFB-UHFFFAOYSA-N 441.797 4.779 0 40 IJAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)Oc3cccc4ccc(C)nc34)cc2)cc1 16730130 GFWDHDAJSZYDIM-UHFFFAOYSA-N 432.501 4.936 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1Cc1ccncc1 16753552 VPUAZDJENDUCLM-HXUWFJFHSA-N 447.288 4.696 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CCc1csc(NC(=O)NC2CCCCC2)n1 16849285 KZUGJQMQSPNRDK-QGZVFWFLSA-N 428.602 4.667 0 40 IJAB Cc1cc(CN2CCC([C@H](NC(=O)Cc3ccccc3)c3ccccn3)CC2)cc(C)c1O 19569968 WTEHUXSZHUNQNB-MHZLTWQESA-N 443.591 4.716 0 40 IJAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(F)cc1 20455762 ZDRIKLDERJFVFP-CQSZACIVSA-N 432.904 4.771 0 40 IJAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(O)=Nc3c(-c4ccc(Cl)cc4)cnn32)cc1 20726052 NVWPXMXHYBLFHO-GOSISDBHSA-N 438.871 4.552 0 40 IJAB COc1ccc(CNC(=O)c2[nH]c3ccccc3c2NC(=O)c2ccc(C)cc2)cc1OC 21361532 GOPDRGUHUWUDBJ-UHFFFAOYSA-N 443.503 4.676 0 40 IJAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)c1ccc(Cl)cc1 21841750 XVIMIRGVGMQPBN-ZDUSSCGKSA-N 440.849 4.785 0 40 IJAB Cc1cc(C)c(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(C)c1 22394970 VFNMMPAZEBATIJ-IBGZPJMESA-N 430.614 4.553 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1 24629279 NTWODENRTYDHHZ-ACJLOTCBSA-N 426.866 4.991 0 40 IJAB O=C(Nc1cccc(CNC(=O)C2(c3ccc(Br)cc3)CCCC2)c1)C1CC1 26654535 XWVZKRZROLFSRY-UHFFFAOYSA-N 441.369 4.926 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 27245244 KRWGZFNTSGFWCT-HNNXBMFYSA-N 441.890 4.933 0 40 IJAB Cc1cccc2sc(NC(=O)Cc3ccc(NS(=O)(=O)c4cccs4)cc3)nc12 30564528 PVWOCXBIIYCRAQ-UHFFFAOYSA-N 443.575 4.648 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 31082410 YCPNHIOQVPGRFM-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1cc(-c2ccc(Br)cc2)on1 32622363 PAGCNEHCUKVKBN-SFHVURJKSA-N 444.329 4.654 0 40 IJAB Cc1cc2ncc(C(=O)NCc3ccccc3-c3ccc(CN4CCCC4)cc3)c(C)n2n1 32752725 OYWQJIGZGSEHQQ-UHFFFAOYSA-N 439.563 4.539 0 40 IJAB Cc1cc(Br)ccc1N(Cc1nc(-c2ccccc2)oc1C)S(C)(=O)=O 32932709 BMPJVZJWVWNYHV-UHFFFAOYSA-N 435.343 4.687 0 40 IJAB C[C@@H](Cc1ccccc1)N(C)CCCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21 33854782 FYVHKPBTSMGGBG-NRFANRHFSA-N 449.620 4.916 0 40 IJAB in-man COc1ccc(C(=O)N[C@@H](Cn2cccn2)C(C)(C)C)cc1COc1ccccc1Cl 36611236 AGLCCJOYSSRMKA-QFIPXVFZSA-N 441.959 4.969 0 40 IJAB Cc1cc(C)c(-c2csc(NC(=O)Cc3csc(NC(=O)C(C)C)n3)n2)cc1C 40140631 RMTUCFYOJUKRPY-UHFFFAOYSA-N 428.583 4.968 0 40 IJAB COc1ccccc1CCn1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O 40397269 ATKZPEFCMOUFSV-UHFFFAOYSA-N 430.895 4.616 0 40 IJAB COc1cc(Nc2c(C(=O)N3CCCC3)cnc3nc(C)ccc23)c(OC)cc1Cl 49004635 GNIPKWIUQHAHFB-UHFFFAOYSA-N 426.904 4.588 0 40 IJAB Cc1ccc2nc(NC(=O)CN3CCC(c4nnc(-c5ccco5)s4)CC3)sc2c1 49363137 ZUSBVCWGUBCRJD-UHFFFAOYSA-N 439.566 4.534 0 40 IJAB CC(=O)c1cc(CCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)oc1C 57270860 QZYUVKAWMHPAPM-UHFFFAOYSA-N 445.563 4.684 0 40 IJAB COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)c(OC)c1 67335427 OEHHGJKLQIXECW-UHFFFAOYSA-N 443.956 4.838 0 40 IJAB COc1ccc(C(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1OC 72228733 NRNOCIMHZVJQPK-UHFFFAOYSA-N 436.537 4.985 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)CCCc1ccccn1 72370478 ZTNGCQSYDPBANB-LJQANCHMSA-N 435.593 4.602 0 40 IJAB OCCN1CCN(CCC[C@@H]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 77291818 KQKMVCKAKBHVAL-GOSISDBHSA-N 436.543 4.692 0 40 IJAB in-vitro COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)C[C@@H]2C)c1 85866990 PRAKJIZVYUUZDJ-SXFDPTLRSA-N 438.612 4.520 0 40 IJAB biogenic COc1ccc(-c2csc(C3=C(O)CN(c4ccc(N(C)C)cc4)C3=N)n2)cc1OC 102737369 WBKKPQQKRBWACQ-UHFFFAOYSA-N 436.537 4.660 0 40 IJAB Cn1nc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccccc1-c1cn2ccsc2n1 206895308 VNNMMSYXJUWWFT-UHFFFAOYSA-N 435.459 4.994 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 219095215 BNBWVVYPILUFGE-NHCUHLMSSA-N 437.005 4.769 0 40 IJAB Cc1cccc(CN2CCC(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 219407611 SCYINMAZUNCCAV-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Cl)c1cccc(C(F)(F)F)c1 222624254 BOUPBTZJMKQQSP-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223594202 XAGVCGTXGCPJQU-OALUTQOASA-N 434.348 4.613 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223820686 OMHUYYCFSWDTET-SFHVURJKSA-N 442.987 4.757 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 223887337 GLCNJIUVHQGSAF-BJKOFHAPSA-N 440.576 4.510 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223977712 FWODQSKMEOEEFI-INIZCTEOSA-N 428.941 4.940 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1S(=O)(=O)Nc1ccccc1 224911391 CBXSXUMSLQUOLE-UHFFFAOYSA-N 435.549 4.648 0 40 IJAB COc1ccc(CN(C(=O)CSc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224955720 ALXXVSHFLGJBSJ-LJQANCHMSA-N 440.609 4.654 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224958185 JRZBKLHWAFOPDM-RUZDIDTESA-N 432.539 4.533 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 225040125 ZLPGNNSQGWLOBH-RTWAWAEBSA-N 432.564 4.859 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 225197538 YVGZDBDPZIYQDJ-ROUUACIJSA-N 430.976 4.613 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccccc1Cl 225415693 OPCJIXSWYPISEP-UHFFFAOYSA-N 444.940 4.533 0 40 IJAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccc(Cl)c(Cl)c1 225728310 IOYOGBOGSIQYQE-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@H]21 257198618 DQWLWHLGJIMHCR-JIEYXDDVSA-N 433.621 4.774 0 40 IJAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@@H](c2n[nH]cc2-c2cccc(F)c2)C1 257314415 UWVXNUSMASAOOA-LJQANCHMSA-N 442.498 4.769 0 40 IJAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccccc2C)[C@H](C)c2ccccc2)c1 257333887 YDNJFMSPCKWULV-LJQANCHMSA-N 433.504 4.871 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1 408563172 UMTUOCCLGWUAMT-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB CC(C)OC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408623889 SOJQUWAOAAVCSM-OVKIHRCZSA-N 437.495 4.648 0 40 IJAB CCc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccccc2)cc1 409326794 OGTYQLZOTMXTPH-UHFFFAOYSA-N 440.590 4.805 0 40 IJAB Cc1ccccc1-c1cccc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c1 591690624 KKKDNZJEXNQUSW-QHCPKHFHSA-N 425.492 4.670 0 40 IJAB COC(=O)c1cc2ccc(OCC(=O)NCCc3c(C)cc(C(C)(C)C)cc3C)cc2o1 1166005907 XLMYCVJMVMTAEN-UHFFFAOYSA-N 437.536 4.871 0 40 IJAB CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(C(=O)O)ccn1C(=O)OC(C)(C)C 1772715317 UMVOYVMFFJYWJY-UHFFFAOYSA-N 426.466 4.646 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@@H](c2cccc(Cc3ccccc3F)n2)C1 1848355566 AEUXTRRIJKPFCB-AREMUKBSSA-N 443.522 4.826 0 40 IJAB COC(=O)c1c(NC(=O)COc2cc(Cl)ccc2Cl)sc2c1CC[C@H](C)C2 729933 DXQUBTOPJPBVDJ-JTQLQIEISA-N 428.337 4.984 0 40 IJAB Cc1nc(C)c(C(=O)N(c2cccnc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)s1 1365073 AFMUROVYJBZYPY-QFIPXVFZSA-N 448.592 4.992 0 40 IJAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 1374156 CPUCWAUORDSQBZ-QHCPKHFHSA-N 446.555 4.685 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1 2330806 GTWUBSMSWSVDIB-UHFFFAOYSA-N 434.521 4.538 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc2c(c1)OCCO2 2619187 XQTZIIPOMXPIMI-FQEVSTJZSA-N 436.895 4.611 0 40 IJAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Br 3181375 MQSJZSUDZTUUSB-LIKPIUCQSA-N 430.301 4.846 0 40 IJAB biogenic CCn1c(-c2ccccc2)c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c2ccccc21 3368471 CMVVQQJZOIXMEX-UHFFFAOYSA-N 446.547 4.751 0 40 IJAB Cc1ccccc1CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)c1cccnc1 4231051 HJGDEEJPLQQMMX-UHFFFAOYSA-N 425.532 4.733 0 40 IJAB CCOCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6195366 XMZRKONNEMDFJF-UHFFFAOYSA-N 443.638 4.510 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1 8599033 MHKKQANWJIUVSM-UHFFFAOYSA-N 439.443 4.588 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](c3ccccc3)c3cccs3)o2)cc1 8718619 PIFZUPAPRHCUHE-FQEVSTJZSA-N 437.546 4.805 0 40 IJAB O=C(CSc1nnc(-c2cccs2)o1)N1N=C(c2cccs2)C[C@H]1c1ccco1 8966078 VMQCYIOMSBGFIW-ZDUSSCGKSA-N 442.547 4.923 0 40 IJAB COc1ccc(NC(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1OC 8987967 HTOUKNRQVMKPHS-UHFFFAOYSA-N 425.868 4.606 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccccc3F)c2)cc1 9097254 BTLAEAKBRCRHOZ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(-c4ccc5c(c4)CCCC5)n3C)n2)cc1 9193301 UJBMJJIQTGSIKO-UHFFFAOYSA-N 433.537 4.712 0 40 IJAB Cc1ccc(Cn2nc(C)c([C@@H]3Nc4ccccc4C(=O)N3C[C@@H]3CCCO3)c2C)cc1 9218075 VKEZAMPQFMZIOO-SQJMNOBHSA-N 430.552 4.602 0 40 IJAB COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(N4CCC(C)CC4)cc3)c(C)c12 9340388 GPRHHEWXVACNGA-UHFFFAOYSA-N 434.536 4.836 0 40 IJAB COc1cc(-c2nnc3c4ccccc4c(Cc4ccccc4)nn23)cc(OC)c1OC 9341082 CTTWDDAKQSYXDI-UHFFFAOYSA-N 426.476 4.561 0 40 IJAB Cc1ccc(N(CN2CCCC2=O)C(=O)COc2ccc(Cl)cc2Cl)cc1Cl 9382108 DXFDMPPMGLYLLU-UHFFFAOYSA-N 441.742 4.947 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC[C@@H](c2nc3ccccc3s2)C1 9502781 JKGGFVABTBFVOC-LJQANCHMSA-N 445.592 4.917 0 40 IJAB CC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 9670348 GNWUXLYRSXZXRD-UHFFFAOYSA-N 442.924 4.620 0 40 IJAB COc1ccc(Cl)cc1CN(C)C(=O)CCn1c(-c2ccc(C)cc2)n[nH]c1=S 10279617 AJTCASHQXGIIJV-UHFFFAOYSA-N 430.961 4.627 0 40 IJAB O=C(COc1ccc(N2CCCC2=O)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 10422420 JIOVHIWIXPSXBE-UHFFFAOYSA-N 427.460 4.639 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cc(C)cc(C)c2)cc1 10449513 VWCGUODARXHAGC-UHFFFAOYSA-N 448.588 4.787 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl 10684204 IOHJLTTYZDGREY-GFCCVEGCSA-N 439.737 4.648 0 40 IJAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)C1=O 11511849 SOFQXBJLUGJOOY-UHFFFAOYSA-N 443.931 4.962 0 40 IJAB COc1cc(NC(=O)c2nc(-c3c(F)cccc3OC)sc2C)cc(OC)c1OC 11866048 KTOUAQOOQGSYSZ-UHFFFAOYSA-N 432.473 4.544 0 40 IJAB COc1cc(OC)c(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1Cl 12525748 BRODQWFHWSNNDD-UHFFFAOYSA-N 427.913 4.915 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2)c(Br)c1 12525934 SMSJTFFQESYNBT-UHFFFAOYSA-N 425.348 4.543 0 40 IJAB COc1ccc(-c2nc(CSc3nnc(N4CCCC4)n3-c3ccc(C)cc3)no2)cc1 12735836 WPAMYIKBPFMWPR-UHFFFAOYSA-N 448.552 4.527 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)c1 12791005 KFZADIGIFLARBQ-UHFFFAOYSA-N 441.361 4.697 0 40 IJAB O=C1C[C@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CN1Cc1ccccc1Cl 12891418 LQYLNXBVOGEKBR-LPHOPBHVSA-N 439.968 4.662 0 40 IJAB CCN(CC)Cc1ccc(CNC(=O)c2oc3ccccc3c2CSc2ncn[nH]2)cc1 12922091 KOCOTQVWFDMZNT-UHFFFAOYSA-N 449.580 4.615 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1 13014541 ATAANAYASRLLNM-UHFFFAOYSA-N 438.549 4.896 0 40 IJAB Nc1cc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1Cl 13041747 WDFKIFOWMWQHKQ-UHFFFAOYSA-N 446.894 4.570 0 40 IJAB CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2Br)cc1 13132105 WCGRTPDDVOBQLF-UHFFFAOYSA-N 446.341 4.891 0 40 IJAB Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1 13479308 SSAZWUSSMIDYKX-KRWDZBQOSA-N 444.815 4.645 0 40 IJAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2=O)c1 13944229 XDDNTRUXKWFXRN-OAHLLOKOSA-N 426.929 4.581 0 40 IJAB Cn1c(SCC(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)nnc1-c1ccccc1F 14201742 CMZNXKXDHJRABX-IBGZPJMESA-N 430.936 4.634 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-n1cccc1)Nc1ccc(F)cc1F 15881932 WUBQRVROENLYJG-UHFFFAOYSA-N 445.882 4.720 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O 15882861 BPJMVWQXFRZCOR-UHFFFAOYSA-N 436.817 4.830 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1 15935184 KASLQPZHDYINCI-UHFFFAOYSA-N 426.538 4.901 0 40 IJAB CCCCn1nc(NS(=O)(=O)c2ccc(C(C)=O)cc2)c2cc3cccc(C)c3nc21 16994932 WHBVRMCPLFLOMY-UHFFFAOYSA-N 436.537 4.696 0 40 IJAB Clc1ccc(-c2nnc(SCc3nnnn3-c3ccccc3)n2Cc2ccco2)cc1 17665272 KVHBNRWVZFLLSR-UHFFFAOYSA-N 449.927 4.508 0 40 IJAB CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)n2c1oc1cc(Cl)ccc12 18052663 POZSACAYZLTKKP-UHFFFAOYSA-N 445.258 4.782 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N(CCc1ccccc1)Cc1cccs1 19429251 QTULKLHTPILVIA-UHFFFAOYSA-N 438.622 4.916 0 40 IJAB CCc1cc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)no1 19522626 JPTXQNSELYDJGG-LBPRGKRZSA-N 436.459 4.794 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)COc2ccccc2F)n1 19525523 XWTWIUXNUJNCPT-OAQYLSRUSA-N 434.515 4.763 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)c3cn4cccc(C)c4n3)c2)cc1 19690745 XYMDHZBBPQARCL-DEOSSOPVSA-N 426.520 4.999 0 40 IJAB O=C(CCCOc1cccc(C(F)(F)F)c1)Nc1cccc([C@H]2CCc3nncn3C2)c1 19698668 MVRPIKUWIBKQKW-KRWDZBQOSA-N 444.457 4.825 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(Cl)cc2C)cc1 20047807 NYRRFWYNGDBFJJ-UHFFFAOYSA-N 449.016 4.943 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 20610928 ZHAYPXVBMOWTCU-UHFFFAOYSA-N 431.254 4.884 0 40 IJAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CCC[C@@H]1c1cccs1 24630497 LUHIGHKHPCXFFW-OAHLLOKOSA-N 449.001 4.565 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C1(c2ccc(F)cc2)CCC1 24989055 NPQYKDNKYHWHJG-UHFFFAOYSA-N 442.487 4.826 0 40 IJAB O=C(NCc1ccccc1Cn1ccnc1)c1cn(-c2ccccc2)nc1-c1cccs1 25665908 UIXKDRYGPGZXLC-UHFFFAOYSA-N 439.544 4.776 0 40 IJAB COc1ccc(OCc2nn3c(C(C)=O)c(-c4ccc(OC)cc4)c4c3n2CCCC4)cc1 27526473 BHKFLGRKFWYJEI-UHFFFAOYSA-N 445.519 4.938 0 40 IJAB CCCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1 32622756 CLCNMGICOYYMGW-DEOSSOPVSA-N 448.563 4.859 0 40 IJAB O=C(Cn1ccc(C(F)(F)F)n1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 32750594 HTHSLWFIAZMSSR-INIZCTEOSA-N 446.860 4.985 0 40 IJAB Cn1ccnc1[C@H](NC(=O)CSCc1nc2ccccc2s1)c1ccc(Cl)cc1 32772757 IVXJNFJVBRIAHF-HXUWFJFHSA-N 442.997 4.822 0 40 IJAB COc1cccc([C@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N(C)C)c1 32983605 NNDTUBCMPUASKR-SFHVURJKSA-N 431.330 4.545 0 40 IJAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cc(-c2cccs2)nc2ccccc12 33683945 BPERLEJQOVBZRV-OAQYLSRUSA-N 449.601 4.828 0 40 IJAB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)NCc3ccc(C)cc3)cc1)=NCC2 35623017 QPNPXZRZRRSQCI-UHFFFAOYSA-N 443.547 4.922 0 40 IJAB COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 36718701 DRJCKBCSLHATOY-UHFFFAOYSA-N 427.464 4.777 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)C2)cc1 40082851 WMIISXHXRBJACU-JOCHJYFZSA-N 429.564 4.735 0 40 IJAB CCCCn1c(SCc2nc(-c3ccc(OCC)cc3)no2)nc2ccccc2c1=O 46582485 YEWKJGWULLCLMW-UHFFFAOYSA-N 436.537 4.938 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O 57426203 MZKWXVHWWWBTAE-UHFFFAOYSA-N 441.500 4.864 0 40 IJAB COc1cc(OC)cc(-c2noc(-c3cn(-c4ccc(F)cc4)c(=O)c4ccccc34)n2)c1 67245370 IWBRAHALNAXMDZ-UHFFFAOYSA-N 443.434 4.864 0 40 IJAB COc1ccc(-c2noc(CCC(=O)N(Cc3ccccc3)Cc3ccccc3)n2)cc1 71820128 NQJBYKHRCLWKGV-UHFFFAOYSA-N 427.504 4.907 0 40 IJAB CCCCCC[C@@H](C)N(C(=O)c1ccc(=O)n(CCCC)n1)c1ccccc1C(=O)OC 72300860 AXZDWJWHGKLIJC-LJQANCHMSA-N 441.572 4.836 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1cc(C2CC2)on1 72370573 XVAXVWFKDNLFJO-INIZCTEOSA-N 437.565 4.706 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2c(OC)cccc2OC)n1 72390679 FKJMOPYHOXOCJU-FQEVSTJZSA-N 446.551 4.876 0 40 IJAB CC1CCN(C(=O)C2CCN(C(=O)/C=C(/c3ccc(Cl)cc3)C(F)(F)F)CC2)CC1 84697948 WCCKTQDYRPHETQ-RGEXLXHISA-N 442.909 4.783 0 40 IJAB Cc1ccc2oc(C(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnc(C)cn5)o4)CC3)cc2c1 100156204 PZKVSYZCUPBQJI-CALCHBBNSA-N 431.496 4.593 0 40 IJAB CC(=O)c1ccc([C@@H]2C[C@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 103081990 TYYDBWHWRWDCEA-FARZLIQASA-N 438.321 4.581 0 40 IJAB COc1ccc(CCNC(=O)c2cc(Cl)ccc2OCc2ccccc2)cc1OC 219762456 KLWWMJLBHUGQFI-UHFFFAOYSA-N 425.912 4.909 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@H](Cc4cccn5ccnc45)CC3)CCOCC2)c1 221972771 XVMXRADPNRZGFG-QHCPKHFHSA-N 445.607 4.871 0 40 IJAB CCOc1cccc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 222382742 CTHMRJRBZZBYOW-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 222639152 GBGXUTITSYIYBS-QHCPKHFHSA-N 428.548 4.625 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 223031006 BXRJSUNDXXHTJK-SFTDATJTSA-N 427.957 4.922 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223062821 HJHZVCMZAVEJHV-IBGZPJMESA-N 442.625 4.818 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccccc4)CCOCC3)cn2)C1 224013329 RVPHMGLFMWKRPT-BGYRXZFFSA-N 438.641 4.599 0 40 IJAB CC(C)c1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 224494508 WXZFDYOHWMRKCD-UHFFFAOYSA-N 428.579 4.627 0 40 IJAB CC(C)c1ccc(CN(C)C(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1 224501519 LHWDYCZGJGSXSC-UHFFFAOYSA-N 436.577 4.907 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2C)cc1 224553313 QYTLKOKPGYQHQM-UHFFFAOYSA-N 436.577 4.855 0 40 IJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559017 MFVJUHAUESBJHR-INIZCTEOSA-N 442.512 4.595 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 225694920 ZPHUWQGWWUMNSB-GOSISDBHSA-N 445.401 4.571 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C3CCC3)c3nccs3)CC2)cc1F 257230553 GCVQNJQEDZVWJO-FIKGOQFSSA-N 443.588 4.784 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)n1 257235367 GXNQLMNFGZKESJ-INIZCTEOSA-N 436.585 4.520 0 40 IJAB C[C@@H](O)CC(C)(C)NC(=O)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1 257259870 LAJKLLBOKWSBJE-QGZVFWFLSA-N 431.523 4.637 0 40 IJAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)N3CCCC3)CC2)n1 257268842 MNLIKWHFIYKJCQ-ONTIZHBOSA-N 435.616 4.536 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 257333568 YCCYQBAEAGJQPF-DVECYGJZSA-N 436.571 4.826 0 40 IJAB CCOc1ccc(N(CCCC(=O)N[C@H](CC)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 260508227 QAWOVOVDSCMPQE-HSZRJFAPSA-N 446.613 4.516 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NC(C)=O 408558986 KUCXANBWVJYLLO-UHFFFAOYSA-N 436.839 4.517 0 40 IJAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc(Cl)c1OCc1ccccc1 408632061 JNIGISDEIFHHLX-YVLHZVERSA-N 432.885 4.837 0 40 IJAB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)NC1=S 409008039 VBFBIRCVLQRHMV-SXGWCWSVSA-N 437.348 4.659 0 40 IJAB Cc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)n1C 409059458 RFHSKIMGAZKXIA-UHFFFAOYSA-N 435.578 4.953 0 40 IJAB COC(=O)c1nc(NC(=O)[C@H](CC(C)C)n2cccc2)sc1CCc1ccccc1 575444524 SFQCVVVHRRCTIF-SFHVURJKSA-N 425.554 4.742 0 40 IJAB O=C(NCCc1ccc(Oc2ccc(F)cc2)cc1)N[C@@H]1COc2c(F)cc(F)cc2C1 1564415438 GLSPKWYYNLUZPD-IBGZPJMESA-N 442.437 4.742 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242592 BOLDCZAQMHNMLP-YDLSIGKMSA-N 445.592 4.727 0 40 IJAB CCOc1cc(NC(=O)Cc2ccccc2)c(OCC)cc1NC(=O)Cc1ccccc1 932579 WFWBODLRJXQLQH-UHFFFAOYSA-N 432.520 4.846 0 40 IJAB CC(=O)c1c(C)nc(-c2sc3nc(-c4ccccc4)nc(N4CCCC4)c3c2C)nc1N 1088423 OWAPTFHPQBIKQJ-UHFFFAOYSA-N 444.564 4.817 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ccccc34)C2)cc1Cl 1363718 HUMSNNWTPOVJEG-SFHVURJKSA-N 442.968 4.841 0 40 IJAB Cc1c(C)c2ccc(OC(=O)CCCCCNC(=O)OCc3ccccc3)cc2oc1=O 2149526 NAKPIQDDIACSPY-UHFFFAOYSA-N 437.492 4.802 0 40 IJAB biogenic COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc4ccccc4n3)s2)c1 2227693 ULHGYJSKHBNYEK-UHFFFAOYSA-N 438.534 4.501 0 40 IJAB COc1cccc2cc(-c3cc(=O)oc4cc(OCC(=O)C(C)(C)C)ccc34)c(=O)oc12 2231043 BPWQLTNTIHBJLY-UHFFFAOYSA-N 434.444 4.569 0 40 IJAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(C)cc1 3146454 JNOJYNZOAXUEMN-HTAPYJJXSA-N 433.508 4.624 0 40 IJAB CC1CCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)CC1 3257906 XCFGGKGMWPYVMJ-UHFFFAOYSA-N 426.973 4.938 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)CCC2 3399947 XMROFXLNHMAYKU-UHFFFAOYSA-N 430.533 4.806 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 8427362 PYXGEHWCFKWSRC-UHFFFAOYSA-N 446.638 4.833 0 40 IJAB CCn1c(SCC(=O)NCCc2cccs2)nnc1-c1ccc(Cl)cc1Cl 8862385 HOWIEZFEINWJOV-UHFFFAOYSA-N 441.409 4.784 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(I)cc2C)CC1 9062927 LMIHIVBLKPLLFG-UHFFFAOYSA-N 448.348 4.759 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9161227 FRCXOXKNSIUCQJ-NRFANRHFSA-N 432.863 4.908 0 40 IJAB Cc1ccccc1-n1cnnc1SCc1nnc(-c2ccccc2Br)o1 9283656 YOLYKPXKKFDPIQ-UHFFFAOYSA-N 428.315 4.681 0 40 IJAB O=C(CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1)Nc1ccccc1 9364037 FTTAOPLJNSWGFV-UHFFFAOYSA-N 438.456 4.540 0 40 IJAB COc1ccc(CCNC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1OC 9367910 UGOXFLKFAHRNMZ-UHFFFAOYSA-N 449.334 4.605 0 40 IJAB O=C(CSCC(=O)N1CCCC1)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 9412483 ZLPGZXRQMVNTIX-UHFFFAOYSA-N 437.590 4.771 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 9464380 UGDIDNPODPDDKC-UHFFFAOYSA-N 444.564 4.678 0 40 IJAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1O 9699294 BGTFUMBODZVPFH-UHFFFAOYSA-N 446.960 4.584 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NCCc1ccccn1 9945504 UREGQCVOOCGHGH-UHFFFAOYSA-N 445.954 4.972 0 40 IJAB CCOc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(CCC(=O)O)cc3)cc2)cc1 9955261 LGMSGBNDPYNZKP-UHFFFAOYSA-N 441.505 4.696 0 40 IJAB Cc1ccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3COc4ccccc4O3)nc2c1C 10187704 SQGKORPIQITOEY-FQEVSTJZSA-N 431.517 4.681 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12197040 YDAYZMPDKSUZAB-NOZRDPDXSA-N 444.487 4.733 0 40 IJAB Cc1ccc(S(=O)(=O)c2cc3ccccc3o/c2=N\c2ccc3c(c2)OCCO3)cc1 12437377 HAAHDJUNRQKFGH-IZHYLOQSSA-N 433.485 4.578 0 40 IJAB O=C(NCCCOC1CCCCC1)c1ccc(C(=O)NCCCOC2CCCCC2)cc1 12736549 RPSVGONHLWHKEX-UHFFFAOYSA-N 444.616 4.625 0 40 IJAB COc1cccc(NC(=O)[C@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12797428 ZLIVYZQSKGSCOM-HNNXBMFYSA-N 429.538 4.587 0 40 IJAB O=C(Nc1ccnn1Cc1ccccc1Br)c1ccc(Br)s1 12931962 RGIAGLHEOYWLCV-UHFFFAOYSA-N 441.148 4.770 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@@H](Sc1ncnc2[nH]cnc12)c1ccccc1 13578850 NVYZKSUVXLTQQX-INIZCTEOSA-N 440.326 4.588 0 40 IJAB C[C@H]1CCCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1 13670042 ZQKSMODKMPCBGF-NRFANRHFSA-N 448.588 4.954 0 40 IJAB CN(Cc1c(F)cccc1Cl)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 14251711 FZTHSANEJYBXSR-UHFFFAOYSA-N 447.944 4.638 0 40 IJAB COc1cc([C@H]2CC(=O)Nc3sc(C(=O)Nc4ccc(F)cc4)c(C)c32)ccc1O 15106701 TTZCXIHUEVXJTA-OAHLLOKOSA-N 426.469 4.636 0 40 IJAB CCOc1cc(/C=C2/S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1O 16161924 NHOMHURYLDOWHV-FVECTHPASA-N 449.370 4.715 0 40 IJAB O=C(C1CCC1)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)CC1 19294172 QNTXQIKICDSFGB-UHFFFAOYSA-N 431.515 4.927 0 40 IJAB CC(C)n1cc(CN2C[C@@H](c3ccccn3)[C@@]3(CCCCC(=O)N3)C2)c2ccc(F)cc21 19454775 OIADHOLUBVQQEJ-BKMJKUGQSA-N 434.559 4.785 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCCC[C@H]2c2nc(C)ncc2-c2ccncc2C)s1 19529436 HWQWNHFRVWWPMQ-IBGZPJMESA-N 436.585 4.720 0 40 IJAB COc1cccc(Cc2ccc([C@@H]3CCCN(C(=O)c4n[nH]c5ccc(C)cc45)C3)nc2)c1 19690279 OSNFPBFCPBGAAI-OAQYLSRUSA-N 440.547 4.886 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2c[nH]c3ccccc23)n2c1nc1ccccc12 20801991 WIQRHCVXNNKHHX-PKTZIBPZSA-N 444.535 4.823 0 40 IJAB CCOc1ccc([C@@H](NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)C(C)C)cc1OCC 22424240 OFFHFHMENUWILZ-MBSDFSHPSA-N 428.504 4.562 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)c3ccccc3n2)cc1 23056914 ULWYADWSNUJPON-UHFFFAOYSA-N 431.517 4.834 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3cccc4ncccc34)c2)cc1C 24757034 HOOHKOALCXTDDN-UHFFFAOYSA-N 431.517 4.905 0 40 IJAB COCCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nc2ccccc21 24992774 OBFYDVZFAWTKLF-UHFFFAOYSA-N 438.578 4.845 0 40 IJAB CCOc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)C)cc3)n2)cc1OC 27994157 TYSIQFDLQUVFCG-UHFFFAOYSA-N 427.526 4.753 0 40 IJAB COc1cccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@@H]2c2ccccc2)c1OC 28048003 IUCIFAGULDSXAO-QFIPXVFZSA-N 436.895 4.541 0 40 IJAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc21 28206567 OKSIIQYDQCZVGS-UHFFFAOYSA-N 428.513 4.844 0 40 IJAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCCC2)cc1 28383312 HSSSRTCRQKWVOI-KNTRCKAVSA-N 442.515 4.509 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCCCC3)no2)cc1 32622791 REINJJNRKXUGBF-DEOSSOPVSA-N 449.551 4.706 0 40 IJAB COc1ccc(-c2cnn3c(C)c(C(=O)Nc4ccc(F)c(Cl)c4)cnc23)cc1OC 38829687 IHCZMUDEGCCUIR-UHFFFAOYSA-N 440.862 4.767 0 40 IJAB COc1ccc(C(C)=O)cc1COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 39481858 PYCJCGUCPJOKQS-HSZRJFAPSA-N 431.488 4.502 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N(C)c3c(F)cccc3F)cc2)c1 40157904 MLYYIBBSQRHBQV-UHFFFAOYSA-N 431.460 4.626 0 40 IJAB Brc1ccc(-c2nnc(CSc3nnc(Cc4ccccc4)o3)o2)cc1 40159080 FEQULZHUIHXKLP-UHFFFAOYSA-N 429.299 4.765 0 40 IJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 44845701 RNRAIUIQYHMNSD-CXUHLZMHSA-N 435.549 4.832 0 40 IJAB COc1cc(CNC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)ccc1OC(C)C 44905245 VTRGDGUXXMKEME-FQEVSTJZSA-N 430.976 4.664 0 40 IJAB Cc1ccc(CNC(=O)C2CCN(c3ccc(Sc4cccc(F)c4)nn3)CC2)cc1 45922811 KGMYRTDJFSSZFQ-UHFFFAOYSA-N 436.556 4.608 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccsc3c2=O)cc1C 57428486 VGWSLRGXCNFAAU-INIZCTEOSA-N 427.595 4.557 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc2ncccc2c1)c1ccccc1 58159692 NAVCJCFGBMBIHF-GOSISDBHSA-N 425.488 4.743 0 40 IJAB COc1ccc(Cl)cc1NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 70931937 CHFZZJUUSOAUKZ-UHFFFAOYSA-N 430.961 4.996 0 40 IJAB CCOC(=O)[C@@]1(Cc2cc(-c3ccc(F)cc3)no2)CCCN(C(=O)[C@H]2CC=CCC2)C1 72394111 UEOHJJUSOJAOOW-UQBPGWFLSA-N 440.515 4.551 0 40 IJAB O=C(CCC(=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1)c1ccc2c(c1)CCC2 84372710 GIXVZFWIMWBQAD-OAQYLSRUSA-N 447.510 4.734 0 40 IJAB CCOc1cc(C(=O)NCCCn2ccnc2-c2ccccc2)cc(OCC)c1OCC 90583324 ZCFAKOBQWWINJV-UHFFFAOYSA-N 437.540 4.566 0 40 IJAB CN(C)C1CCN(c2ccc(NC(=O)[C@H]3C[C@H]3c3ccccc3C(F)(F)F)cc2)CC1 95460128 FIMIZVWNANXAPX-SFTDATJTSA-N 431.502 4.978 0 40 IJAB COc1ccc(CCNC(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)cc1 96119767 OSIBLKZTMACWJA-UHFFFAOYSA-N 434.521 4.762 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 104748327 LSHIRHUDKAJAGG-ANZJIFDASA-N 436.621 4.958 0 40 IJAB O=C(NCCCN1CCCc2ccccc21)C1CCN(Cc2ccccc2Cl)CC1 219411474 CAHGMEHNRYIDGZ-UHFFFAOYSA-N 426.004 4.511 0 40 IJAB Cc1c(NC(=O)c2cc(Cl)ccc2OCc2ccccc2)c(=O)n(-c2ccccc2)n1C 219762792 WKJKJLDEEKAIGU-UHFFFAOYSA-N 447.922 4.969 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220255976 RKCBYCDQBKDATN-GJZGRUSLSA-N 443.396 4.642 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 223084376 KDOYJIOGMHAAKU-VWLOTQADSA-N 446.616 4.696 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)c1cn2c3c(cc(Br)cc3c1=O)CC2 223100185 PDBJKOAUCUACOK-UHFFFAOYSA-N 438.108 4.879 0 40 IJAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 223701639 SHOYTYQOJOGWEK-SFTDATJTSA-N 441.940 4.531 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2C)c1 223950227 OTZQXBWFZGRRDC-UHFFFAOYSA-N 440.540 4.524 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c(C)c1 224562177 JKJMRAGHHQVQFU-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 224666432 UILMORJSWQFESK-OAQYLSRUSA-N 430.976 4.607 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225651916 YKCPBXOKBCSMLE-KRWDZBQOSA-N 449.016 4.773 0 40 IJAB COc1cccc2ccc(CN3CCO[C@@H](c4ccc(Nc5cccc(C)n5)cn4)C3)nc12 257220093 DJMJEWBKAFHALY-XMMPIXPASA-N 441.535 4.659 0 40 IJAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)cc2Cl)C1 257290178 QBWXMCSHAQHOLF-ZVDOUQERSA-N 426.315 4.983 0 40 IJAB Cc1ccc(C(=O)N2CCC(c3noc(-c4cc(-c5cccs5)[nH]n4)n3)CC2)s1 390828624 SJBLQKJFWVFYMA-UHFFFAOYSA-N 425.539 4.578 0 40 IJAB CCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(OCC)cc3)c(C)s2)n1C 408560143 BONMBCXDMGAREG-UHFFFAOYSA-N 445.614 4.719 0 40 IJAB CCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1C 408621588 LPSGYNGGCGSWSI-UHFFFAOYSA-N 434.867 4.608 0 40 IJAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)O)o1 408631206 GCLFJPIUVCEHSQ-WQRHYEAKSA-N 430.457 4.577 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CN(Cc1ccccc1)Cc1ccccc1 408669741 ODFKUADLJBOOBD-UHFFFAOYSA-N 436.939 4.833 0 40 IJAB COc1ccc(-c2nc(Nc3cccc(Cl)c3Cl)sc2CC(=O)O)cc1OC 408896145 PJBDMSLGKNXWFG-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3)cc2)c1 408920798 NFVWIDHPEQFTPP-UHFFFAOYSA-N 426.563 4.668 0 40 IJAB COC(=O)c1cnc(N2CCC[C@@H]2COc2ccccc2F)nc1CCc1ccccc1C 585266520 BTYXHNNKZOMZCO-HXUWFJFHSA-N 449.526 4.544 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C3CCCCC3)Cc3ccccc31)N2C 643578069 BTZNDGXCQILTMR-PKTZIBPZSA-N 425.617 4.595 0 40 IJAB CCN1C(=O)C[C@H](C(=O)N2CC(Cc3ccccc3C(F)(F)F)C2)[C@@H]1c1cccc(C)c1 1630888397 XGKLLBOZRHBLMJ-REWPJTCUSA-N 444.497 4.624 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242746 NFVRUIYSOQLBGP-PJTSNVSCSA-N 439.563 4.665 0 40 IJAB Cc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1 630954 IWGUZRFEGUIQSV-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB Cc1c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 682655 QQHHFGKQSMXNOT-UHFFFAOYSA-N 449.514 4.589 0 40 IJAB CCOC(=O)c1c(N)oc2c(-c3ccc(CC)cc3)c3c(C(=O)OCC)c(N)oc3cc12 702462 PDNITHCFOFRUDR-UHFFFAOYSA-N 436.464 4.926 0 40 IJAB COc1cc(NC(=O)CSc2cc(C)c3cc(C)cc(C)c3n2)c(C(=O)O)cc1OC 902940 AXZOFKLJCFPZFW-UHFFFAOYSA-N 440.521 4.606 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 1374135 JKAGPOCFIFNQKH-QFIPXVFZSA-N 436.604 4.864 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc3nc(SCC(=O)O)n(Cc4ccccc4)c(=O)c23)C1 2183456 LCWZEQYPQQOJQJ-OAHLLOKOSA-N 442.606 4.834 0 40 IJAB CCCNC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 2303860 UEYAXHBVTVPNBD-WPRPVWTQSA-N 437.285 4.507 0 40 IJAB CCCn1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc3cccc(C)c3nc21 2420206 HQUYRAMYSWHCRD-UHFFFAOYSA-N 434.496 4.581 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(OC)cc1)cn2Cc1ccccc1F 2691849 WEJNSRQNIPCHIC-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB CCn1ncc(NC(=O)c2cccc(COc3ccc4ccccc4c3)c2)c1C(=O)N(C)C 2729959 CRCHJOBTCAEXJT-UHFFFAOYSA-N 442.519 4.589 0 40 IJAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3246311 VBOQCYFNYOMSAM-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB C[C@@H](Cc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1)c1ccccc1 3280639 SVMZOOBNFSAXCS-ZDUSSCGKSA-N 438.578 4.885 0 40 IJAB O=C(Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)c1cccs1 3316369 RVBYLTZKBMEZJH-UHFFFAOYSA-N 425.941 4.616 0 40 IJAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 3348456 YAODRSGNQOMBJQ-JQHSSLGASA-N 441.549 4.900 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)N1CCCCC1 3498397 LGUCMRWVDHCCOF-UHFFFAOYSA-N 448.375 4.797 0 40 IJAB Cc1ccccc1OCCn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 4903479 ANWBBFYQFQXKPO-JOCHJYFZSA-N 425.532 4.940 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)c1C 6443210 ANTKJMKQMXIBJA-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1 8187988 XXJOKJNGVVUGHP-OAQYLSRUSA-N 433.596 4.795 0 40 IJAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 8450008 WKKUFXUKJXXSAZ-ALICBKBLSA-N 430.287 4.748 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)o2)cc1 8633913 WJJOJSMPPKVSEE-UHFFFAOYSA-N 434.315 4.547 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1 8686943 IYTDIHBYTAIGOJ-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB COc1cccc([C@@H](CNc2nc(-c3cccnc3)nc3ccccc23)N2CCCC2)c1 8735145 KYTCAJJVMWWXDL-XMMPIXPASA-N 425.536 4.949 0 40 IJAB O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)cc1 8781436 UQSXZUIQXGYDFO-VBZIPENFSA-N 435.524 4.873 0 40 IJAB Cc1cccc(S(=O)(=O)c2c(C)cc(C)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1 8781638 XWVWCPJLMYNGTQ-UHFFFAOYSA-N 435.467 4.673 0 40 IJAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 8937875 WSBWLCNFVLVWIV-YOYISHSYSA-N 447.572 4.603 0 40 IJAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1 8961335 PPMMUEUIIDXWPZ-UHFFFAOYSA-N 438.505 4.943 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063729 DIYZMNLTXVUVIV-UHFFFAOYSA-N 445.966 4.858 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3nc4ccc(C)cc4[nH]3)[C@H](c3ccco3)C2)cc1 9202864 OWOPMVMKWOMBHT-NRFANRHFSA-N 446.532 4.943 0 40 IJAB O=C(Cc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1)Nc1ccccc1F 9265038 AAGHZAWSDUSLBY-UHFFFAOYSA-N 446.507 4.563 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccccc3OC)c3ncnn32)cc1 9288996 PPLBGACHIJKNBQ-GOTSBHOMSA-N 440.503 4.677 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1 9365863 KHTGVARROZFOLL-UHFFFAOYSA-N 444.557 4.958 0 40 IJAB CCCSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccc(Br)cc1 9368988 XFUPPSFDCQVCAM-UHFFFAOYSA-N 449.349 4.601 0 40 IJAB Cc1cc(C(=O)COc2cccc(Oc3ccccc3)c2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9453808 TWLHQTGGIKXIBV-LJQANCHMSA-N 439.533 4.519 0 40 IJAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCc1c(Cl)cccc1Cl 9463913 FACMDTDLHBLEER-GOSISDBHSA-N 426.365 4.897 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc(OCC)c1OCC 9478540 UZYRHTUOPGTUIC-UHFFFAOYSA-N 443.525 4.662 0 40 IJAB O=C(Nc1ccccc1O)C1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 9504179 IPBOXCBFPFYOJY-UHFFFAOYSA-N 430.533 4.919 0 40 IJAB Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9514615 IHROJHYYFGLCBZ-UHFFFAOYSA-N 434.588 4.712 0 40 IJAB CCCCC1CCC(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)CC)nn3)cc2)CC1 9787092 RKVBYBCOECLSJX-UHFFFAOYSA-N 429.586 4.872 0 40 IJAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1CCSc1cc(Cl)ccc1Cl 9868872 VWLSFINFOQMBGH-SFHVURJKSA-N 427.378 4.931 0 40 IJAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSCc1ccc(Br)cc1F 9882808 KSQGYVGWYMFCPN-UHFFFAOYSA-N 437.334 4.585 0 40 IJAB CCCN(CC1CC1)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 11018990 MYNLFGSLCRECIN-UHFFFAOYSA-N 441.984 4.780 0 40 IJAB Cc1cc(=O)n2c(-c3cccc(NC(=O)COc4ccc5ccccc5c4)c3)csc2n1 11768266 FWVWIBZZNBPWFW-UHFFFAOYSA-N 441.512 4.902 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)NC1CCCCC1 12624118 CNCXZILOXYIFLU-UHFFFAOYSA-N 437.949 4.604 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)c(C(=O)O)c1OC 12660386 WQNPXEOURZCILV-CJFMBICVSA-N 444.487 4.953 0 40 IJAB biogenic Cc1ccc(-c2noc([C@@H](C)N3CCN(c4ncnc5cc(Cl)ccc45)CC3)n2)cc1 12855476 MPIXYLSQIOPLQM-MRXNPFEDSA-N 434.931 4.525 0 40 IJAB C[C@H]1Oc2c(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cccc2[C@H]1C 13010695 SYWUQTHPHPWHKI-ZWKOTPCHSA-N 439.515 4.650 0 40 IJAB C[C@@H](NC(=O)Cn1nc(-c2cccs2)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2 13019942 FZLOZYCSXNJQKL-KRGUIMPISA-N 447.604 4.846 0 40 IJAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 13114547 ONHAMUZIJIKTHK-UHFFFAOYSA-N 432.524 4.672 0 40 IJAB O=C1[C@@H](c2ccccc2)N(c2ccc(Br)cc2)C(=O)CN1c1ccccc1F 13591886 PNWAYIGHPKRQAW-OAQYLSRUSA-N 439.284 4.709 0 40 IJAB Cc1sc2nc(/C(=C\c3ccc4ccccc4c3)C(=O)N3CCCC3)[nH]c(=O)c2c1C 14120387 DXEPQHCXPFYQPQ-XSFVSMFZSA-N 429.545 4.918 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2C)c1 14153250 MJHYWVCBFLOYBA-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 15030660 KFTPQTQYLASHSZ-OAHLLOKOSA-N 440.897 4.602 0 40 IJAB CCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1 15673376 HWQOOSCTZHMBMR-ZEQRLZLVSA-N 437.628 4.657 0 40 IJAB biogenic,in-vitro COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)n2)cc1 18081799 QTIUOOHOWOBOTE-UHFFFAOYSA-N 427.913 4.851 0 40 IJAB CC(C)C(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)CC1 19085225 RTLDUQIFWJOFSV-DOTOQJQBSA-N 426.508 4.967 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc(C)c(C)n1C1CCCCC1 19291272 YBESCMLPENZWKO-UHFFFAOYSA-N 430.574 4.703 0 40 IJAB Cc1noc(C)c1C(=O)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19580043 ADKJSUZMKAITDV-OAQYLSRUSA-N 440.507 4.864 0 40 IJAB CCCCN(CC)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 19706424 DQIWVCPLUDCGAA-UHFFFAOYSA-N 425.602 4.581 0 40 IJAB CC(=O)Nc1ccc(CNC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 21203099 MRXUNVHFDBWBGK-UHFFFAOYSA-N 428.414 4.732 0 40 IJAB COc1ccccc1NC(=O)CCc1nc(CSc2nc3ccccc3s2)no1 21721339 DQFQKXHALVDYIJ-UHFFFAOYSA-N 426.523 4.552 0 40 IJAB Cc1ccc([C@H](NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c2cccs2)cc1 22192780 IJOXCFLCBICDII-SFHVURJKSA-N 440.487 4.673 0 40 IJAB CC(C)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 22379868 GOBDZPAKZXXJOP-UHFFFAOYSA-N 444.503 4.922 0 40 IJAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)c2cccc(C)c2)CC1 23181754 QGFLNGCVAWSCID-CJFMBICVSA-N 449.620 4.747 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 25778444 HMGBSDCEOJSYSZ-SAPNQHFASA-N 428.532 4.993 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(Cc2ccccc2F)CC1 27314891 KVDBKKACWVJNFG-UHFFFAOYSA-N 431.870 4.540 0 40 IJAB C[C@@H](c1nnc(SCCCC(=O)c2ccc(F)cc2)n1-c1ccc(F)cc1)N(C)C 32691323 ANBONTRYBWMROQ-HNNXBMFYSA-N 430.524 4.923 0 40 IJAB Cc1cc(SCC(=O)NCc2ccccc2Cn2ccnc2)c(C)cc1Br 32860077 LOJCNUQIIPYMFX-UHFFFAOYSA-N 444.398 4.719 0 40 IJAB CCc1ccc([C@@H](CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)N(C)C)cc1 36700622 BGNJLDPUXZJOIQ-HXUWFJFHSA-N 428.939 4.568 0 40 IJAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cccc(S(C)(=O)=O)c1 48237156 BNRQGMSVLKSQQY-UHFFFAOYSA-N 440.468 4.793 0 40 IJAB CSc1ccc([C@@H](C)NC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)cc1 48362609 NQGDELDEUIEYGK-QGZVFWFLSA-N 425.575 4.873 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@@H](C)c2ccc(F)c(F)c2)cc1 57315254 RFRKYEDMVDEWKB-HNNXBMFYSA-N 439.462 4.515 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1Cl 57486776 QOBZQRWVRCQIFL-UHFFFAOYSA-N 427.291 4.828 0 40 IJAB O=C(Cc1ccc(C(F)(F)F)cc1)NCc1cccc(NC(=O)c2ccc(F)cc2)c1 59799906 KARCVWNJJSGBFM-UHFFFAOYSA-N 430.401 4.956 0 40 IJAB O=c1c2sccc2nc(SCc2ccc3c(c2)OCO3)n1Cc1ccccc1F 67259899 JCHHMRUTVIDOBI-UHFFFAOYSA-N 426.494 4.666 0 40 IJAB CCOc1ccc(COC)cc1CN1CCC[C@H]1Cc1c(C(N)=O)sc2ccccc12 72370320 QQGJWMJAUUGAQK-IBGZPJMESA-N 438.593 4.752 0 40 IJAB C=Cn1cc(CN2CCC(Cc3cc(-c4ccc(C)cc4)no3)(C(=O)OCC)CC2)c(C)n1 72393975 VAHGFHJJDVVOOY-UHFFFAOYSA-N 448.567 4.643 0 40 IJAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1 72397149 GYBUWOUBRRBJJT-HZSPNIEDSA-N 434.487 4.839 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21 72400808 NPHRLBCRFXSBQB-UHFFFAOYSA-N 443.503 4.826 0 40 IJAB Cc1cc(C)nc(SCc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)n1 79464318 UTBFUTYITIFGLS-UHFFFAOYSA-N 442.972 4.595 0 40 IJAB COc1ccc(-c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)o2)cc1OC 89464864 RAMKRDFBXGEGDQ-UHFFFAOYSA-N 425.554 4.802 0 40 IJAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 101017939 KRQORUMZGUNJPE-ZLNRFVROSA-N 432.907 4.954 0 40 IJAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCc1ncno1 104693161 VIFHPCKQURXCND-VGWMRTNUSA-N 429.521 4.669 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 222933349 LENSPNBWZGRJEE-QGZVFWFLSA-N 430.976 4.570 0 40 IJAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc2c(c1)CCCC2 223145707 YFONNYQCRKMIMY-FQEVSTJZSA-N 444.622 4.952 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 223723117 IELFPLXSMKCNRS-LJQANCHMSA-N 434.577 4.662 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223806092 FBBVUTDXTQRERW-LJQANCHMSA-N 442.600 4.843 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccco2)cc1Cl 224038121 CAWUMKOCMRGBHJ-VQTJNVASSA-N 429.929 4.530 0 40 IJAB CC[C@@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1cccc(Cl)c1)S(C)(=O)=O 224302740 PAUGGNGHIHGQFP-NRFANRHFSA-N 442.968 4.775 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(C)n1-c1cccnc1 224561349 JJXVYSMXDKCPBK-RPWUZVMVSA-N 441.560 4.761 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 224737750 KQFRNWFIJMVSSY-JOCHJYFZSA-N 445.003 4.915 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 224975353 GZMXLCACEWXNRX-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 225079754 LJNOOQOFAHNIAP-SFTDATJTSA-N 432.564 4.859 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225121058 QSIHCMUDKJXFGZ-RTWAWAEBSA-N 426.626 4.950 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 225175002 WPPDSMXSYAJYCW-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1NC(C)=O 225324094 HTGSVKHBKIGSBH-PKTZIBPZSA-N 449.580 4.608 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2c(Cl)cccc2Cl)cc1 225352749 SIEACWCJEBFBJY-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225579293 KSUAXMOJDYDELK-UHFFFAOYSA-N 445.966 4.716 0 40 IJAB CC(C)CSc1nnc(NC(=O)CSCc2ccc(Br)cc2)s1 225820951 VFSRUIAOACZWJG-UHFFFAOYSA-N 432.434 4.921 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccccc2)c1 225937153 ODTLXOXZXSIDGV-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2-c2ccc(C(=O)O)o2)cc1 226355081 ITUTUPLLEGZROH-UHFFFAOYSA-N 428.897 4.987 0 40 IJAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 231427863 VKTWBXJIAJIDGM-UHFFFAOYSA-N 443.396 4.636 0 40 IJAB Cc1cc(N2CCOCC2)ccc1[C@H]1C[C@@](C)(NC(=O)C(C)C)[C@@H]2CC[C@@H](C)C[C@H]2O1 257234792 GVCUNZAXIILDNQ-HRACTXHCSA-N 428.617 4.629 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H](CC(=O)Nc4ccc5nc(C)sc5c4)C3)c2c1 257274191 NJXJARIIHAXGNA-INIZCTEOSA-N 447.564 4.670 0 40 IJAB CN1CCC(Cc2ccccc2)(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)CC1 257312267 UNCLZWOPLJLKQP-QFIPXVFZSA-N 444.623 4.689 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1NC(=O)c1cccc(Cl)c1 408551219 JLLIHEFIDYXOHD-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB COc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1 408646886 QWWGWCRLZONIJI-UHFFFAOYSA-N 430.435 4.845 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 408677798 RQEQBONMAMLSSH-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc1 524731719 IMSITPIRAFURJC-QHCPKHFHSA-N 429.520 4.506 0 40 IJAB biogenic CC(C)(C)n1ncc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c1Cl 585091772 LTQSYJXDDFXXKI-UHFFFAOYSA-N 425.916 4.832 0 40 IJAB COc1ccc(Cl)c2c1[nH]c1nc(SCC(=O)Nc3ccc(C)cc3C)nnc12 676584 XBYIHYIEYAVSIX-UHFFFAOYSA-N 427.917 4.516 0 40 IJAB COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)cc1 883794 WVSJBVAEDCOADW-UHFFFAOYSA-N 442.397 4.685 0 40 IJAB O=C(Nc1ccc(F)cc1)c1cc2cc(Br)cc(Br)c2oc1=O 2286717 WAEGELZYCVCWAU-UHFFFAOYSA-N 441.050 4.709 0 40 IJAB CN(C)c1oc(-c2ccc(Br)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1 2696711 PFSIZCQUMSZURE-UHFFFAOYSA-N 441.734 4.656 0 40 IJAB O=C(/N=c1\snc(C(Cl)(Cl)Cl)n1-c1ccccc1)NCc1ccccc1 3844458 QQRDXVIDQDQGCU-JWGURIENSA-N 427.744 4.571 0 40 IJAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1 6150037 IMGPHRPCORTNJR-YFILUXQASA-N 432.564 4.893 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCCOc2ccc(C)cc2)cc1 8735242 KKSVJJVOOPFADE-UHFFFAOYSA-N 434.561 4.843 0 40 IJAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3O)nc2c1 9064885 ZIWMTJLBGKDAJA-UHFFFAOYSA-N 447.516 4.655 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cc(F)c(F)cc1Cl 9120006 JXZCTTLJTZFMAA-UHFFFAOYSA-N 444.821 4.529 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cccc(NC(=O)C(C)C)c2)cc1 9196877 NGHOSDWZIAZJMB-UHFFFAOYSA-N 429.520 4.772 0 40 IJAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccc(C)cc3Br)CC2=O)cc1 9232078 CNLCMNBUEGDZFC-OAHLLOKOSA-N 431.330 4.538 0 40 IJAB CCCCn1c(=O)c(CCC(=O)NCc2ccc(Cl)cc2Cl)nc2ccccc21 9244492 LQUQZAHVHXZUGL-UHFFFAOYSA-N 432.351 4.752 0 40 IJAB COc1ccc(CCN2C(=O)c3ccccc3[C@@H]2c2cn(C)c3ccccc23)cc1OC 9355461 MOGFTQQZGLXRPW-AREMUKBSSA-N 426.516 4.983 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccncc1 9494682 UJXJIKVLBXOEFJ-UHFFFAOYSA-N 441.866 4.763 0 40 IJAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 9607264 VIPXMIBZNCJFKO-UHFFFAOYSA-N 445.498 4.505 0 40 IJAB Cc1ccc2nc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)sc2c1 9742859 LRVVDPWCOLPTGR-UHFFFAOYSA-N 435.578 4.853 0 40 IJAB COc1ccccc1C(=O)N(Cc1cccnc1)c1nc2c(OC)ccc(OC)c2s1 9829780 ARLKDGYTVPLCKV-UHFFFAOYSA-N 435.505 4.564 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccccc1CN1CCCCC1 10222522 OLQGLRAGQAPVSB-UHFFFAOYSA-N 436.987 4.809 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[C@@H](C)Sc3ccccc32)c1 12937987 XVLIIZWIGHNZTC-QGZVFWFLSA-N 432.611 4.557 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 13145989 NYABGIWMHBFSEA-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB COc1ccccc1CNC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2OC)c1 13146124 LDFZCQVCQILYBQ-UHFFFAOYSA-N 448.523 4.656 0 40 IJAB O=C(CCC(=O)OCC(=O)c1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2cc[nH]c2c1 13577210 VPWHHVUVSFRHIN-UHFFFAOYSA-N 438.483 4.884 0 40 IJAB COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1cccc(Cl)c1)C3 13610856 SJTIBIPLDBXCSE-OAHLLOKOSA-N 436.874 4.643 0 40 IJAB CC(C)CCNc1nc(C(=O)O[C@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cs1 14188084 JOMLNCICJIUONN-OAHLLOKOSA-N 431.558 4.624 0 40 IJAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)NCc1cccnc1 17097826 FKQLPYNFQKIPNP-VMPITWQZSA-N 432.332 4.853 0 40 IJAB O=C(C[C@@H]1C=CCC1)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373297 AEQLHVPYHNPRIJ-CTNGQTDRSA-N 425.536 4.954 0 40 IJAB COCCNC(=O)c1sc2ncccc2c1[C@H]1CCN(C/C(C)=C/c2ccccc2)C1 19702141 JLXLZPABCYCXJY-POLXVDLBSA-N 435.593 4.565 0 40 IJAB COCc1ccc(OC)c(CN2CC[C@@H](c3cc(COc4cccc(Cl)c4)[nH]n3)C2)c1 19704373 PMQLKCSBIXSVRG-GOSISDBHSA-N 441.959 4.787 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 19754996 LDTPCHAKFWBOIL-HSZRJFAPSA-N 448.542 4.508 0 40 IJAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1ccccc1C(F)(F)F 20063031 SGCSCCUFKANYHI-UHFFFAOYSA-N 432.423 4.520 0 40 IJAB O=C(CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)Nc1nccs1 21149488 VBMBHWJVZOLLHI-UHFFFAOYSA-N 444.538 4.875 0 40 IJAB CSc1ccc(CN(C)C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1 21636092 GUVRIHRGUOHWFN-UHFFFAOYSA-N 447.482 4.554 0 40 IJAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21 30902141 YMQLVYCVZLUATF-XMMPIXPASA-N 438.531 4.758 0 40 IJAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)NCc1ccc(F)c(Cl)c1 32578951 FUAPXROEBQKSNH-UHFFFAOYSA-N 437.858 4.891 0 40 IJAB CCn1nc(C)c2c(C(=O)N[C@@H](C)c3c(C)nn(C)c3C)cc(-c3ccc(C)cc3)nc21 36615987 SRJNWHUBPITPDU-HNNXBMFYSA-N 430.556 4.576 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(C)c(Cl)c2)cc1 44802835 CCBRUBMHTCBSOO-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 46078892 SZQMTCFEMHWVFS-UHFFFAOYSA-N 448.906 4.972 0 40 IJAB COC(=O)CC1=CC(SCC(=O)Nc2ccc(Cl)cc2F)=Nc2ccccc2N1 49421644 QMWFFIMRYPPIFS-UHFFFAOYSA-N 433.892 4.754 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1 57488216 AFDQDBHBIZESTB-QGZVFWFLSA-N 441.622 4.947 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 57488504 ZASSCLYRHHQXSI-KRWDZBQOSA-N 441.622 4.947 0 40 IJAB O=S(=O)(Cc1nc(-c2ccccc2Cl)no1)c1ncc(-c2ccccc2)n1C1CC1 58102682 JBFGDGLKNCQDNK-UHFFFAOYSA-N 440.912 4.562 0 40 IJAB Cc1c(C(=O)Nc2cccnc2N2CCSCC2)sc2nc(C(F)(F)F)ccc12 58429723 VZPJUXZWZQANLS-UHFFFAOYSA-N 438.500 4.824 0 40 IJAB CCCCOc1ccc(NC(=O)N2CCCN(Cc3cnn(CCC)c3)CC2)c(C)c1 89954815 VIMKSYHSRCQCGM-UHFFFAOYSA-N 427.593 4.520 0 40 IJAB O=C(C1[C@@H]2CCCC[C@@H]12)N1CCc2nc(-c3ccncc3)nc(Oc3ccc(F)cc3)c2C1 100744779 OQBUHISLWBRKTB-WOJBJXKFSA-N 444.510 4.791 0 40 IJAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c1 100932661 GCMPOJXQRBLRKU-GPXOXTDOSA-N 442.515 4.672 0 40 IJAB COCCn1ccc2c(NC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cccc21 101368689 GTRJBCYSWVSSNW-HDICACEKSA-N 429.561 4.557 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1 102750134 IOYKJNDKCHGIMR-NIJXNBFTSA-N 437.923 4.681 0 40 IJAB COc1cc(Br)c(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC 209375882 OZFXZZOSXGXMJS-XGICHPGQSA-N 428.204 4.978 0 40 IJAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 216413711 WXJNABGPLZATCL-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220562622 FOFYYOXMKYHVFD-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CN(c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1)S(C)(=O)=O 222507554 RUFRAPXHNXVXSQ-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 222954672 BOEDIWZTQPPHLT-INIZCTEOSA-N 440.590 4.919 0 40 IJAB CCN(c1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1)S(=O)(=O)c1ccccc1 224364562 AJVWJKSVVUMXBL-UHFFFAOYSA-N 438.549 4.941 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 225025897 GFERECWCVSLULY-QFIPXVFZSA-N 442.987 4.975 0 40 IJAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 225571422 RTQASLVHIYPFKV-HXUWFJFHSA-N 440.559 4.623 0 40 IJAB CCOC(=O)c1ccc(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)c(C)c1 225687611 ADRZTGCLINMGPW-LJQANCHMSA-N 428.554 4.769 0 40 IJAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccccc1)Cc1ccccc1Cl 257337584 YTKIHZGXEGTJHU-UHFFFAOYSA-N 439.895 4.655 0 40 IJAB O=Cc1cc(Br)c(OCC(=O)Nc2ccc(Cl)cc2)c(Br)c1 389570014 ALZOKMTUBVVMNK-UHFFFAOYSA-N 447.510 4.695 0 40 IJAB CSc1ccc([C@H]2C(C(=O)Nc3cc(Cl)ccc3Cl)=C(C)N=C3N=CNN32)cc1 408559294 ZCJMREINOSWSQL-SFHVURJKSA-N 446.363 4.887 0 40 IJAB CCn1c(S/C(=C\c2ccc(OC)cc2OC)C(=O)O)nnc1-c1ccc(Cl)cc1 408634144 PQLDRSFXRMYXAK-WQRHYEAKSA-N 445.928 4.853 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c1 408669038 VUTSLQKTTKDQOQ-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 408974404 ZIWFAVYLQAVTGA-SANMLTNESA-N 444.556 4.958 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)C1=O 409096370 JZDZGEHICLNHJQ-WMRWHDLOSA-N 434.517 4.596 0 40 IJAB COc1ccc(Br)cc1C[C@H]1SC(=O)N(c2ccc(Cl)cc2)C1=O 409144829 LEUQCYHINQGCOF-OAHLLOKOSA-N 426.719 4.922 0 40 IJAB O=C(NCc1ccc(Cl)cc1)C1CCC(CNc2nc(S)nc3ccccc23)CC1 575615406 DHKBXKWIYOFKMX-UHFFFAOYSA-N 441.000 5.107 0 40 IJAB Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NCCc3c[nH]c4ccccc34)c2o1 1547138593 NSLZNOVKBYCYMK-UHFFFAOYSA-N 426.472 4.744 0 40 IJAB biogenic Cc1nc2ccc(I)cc2c(=O)n1-c1c(Cl)cccc1Cl 723595 ILKQSVMDULNNEV-UHFFFAOYSA-N 431.060 4.606 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)cc1 1088892 BAQJEULMBWFHBN-UHFFFAOYSA-N 445.544 4.824 0 40 IJAB CC(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12 1327773 OQBPCYBLOCNNHT-UHFFFAOYSA-N 434.550 4.741 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cc1cccs1 1336156 VEPCDZIJVZTCSV-VWLOTQADSA-N 447.604 4.905 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2n(Cc3ccccc3)c3ccccc3n12 1364851 KYHXOOMLCLNEJT-QZTJIDSGSA-N 433.581 4.614 0 40 IJAB CCNc1nc(NC(C)(C)C)nc(S[C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)n1 1419238 QKGJVQVPAJCZDO-SNVBAGLBSA-N 443.404 4.940 0 40 IJAB Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3F)ccc12 2092790 FNQKSHKKVBLPLF-UHFFFAOYSA-N 435.245 4.599 0 40 IJAB biogenic CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2406319 XXBDBVVWEIRXMO-VGOFRKELSA-N 435.545 4.856 0 40 IJAB CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1cc(C)cc(C)c1 2718305 GPPFKNGUZFYKLF-QFIPXVFZSA-N 442.625 4.973 0 40 IJAB O=C(OCc1ccc(Br)cc1)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 3303623 SHBRJXKURRKQHR-WOJBJXKFSA-N 442.353 4.888 0 40 IJAB COc1ccc(C(C)=O)cc1C[C@@H](C(=O)c1ccc(Br)cc1)N1CCCCC1 3355892 JUMBTGZXWGTBIH-NRFANRHFSA-N 444.369 4.940 0 40 IJAB CCN(CC)C(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(Cl)cc1 3364088 DKUJELLPWVWUOB-UHFFFAOYSA-N 430.961 4.557 0 40 IJAB O=C([C@@H]1COc2ccccc2O1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1 8601578 OUJAOLQKWQJEHV-SFHVURJKSA-N 437.908 4.718 0 40 IJAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ccnn1C1CCCC1 8719776 MWWZZNKEVHZFPI-UHFFFAOYSA-N 446.374 4.882 0 40 IJAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@H](c3ccccc3)[C@H]12 8735695 WZXSHYSANSVRRC-RBSFLKMASA-N 446.347 4.713 0 40 IJAB CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1ccc(Cl)cc1 9071484 BIZSPULBHLUJHC-HNNXBMFYSA-N 426.973 4.684 0 40 IJAB Cc1cc(Cl)ccc1Nc1nc(N2CCN(c3ccc(F)cc3)CC2)nc2nccnc12 9075077 KHMRMAKMQBQQJT-UHFFFAOYSA-N 449.921 4.591 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Cl)cc3)CC2)cc1 9096562 QSMJNAHWPGERJH-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB C[C@H]1CSC(N(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c2ccc(Cl)cc2)=N1 9581973 QTFGBXCUHJDUCL-BBRMVZONSA-N 433.986 4.531 0 40 IJAB O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1nc2ccccc2s1 9627903 NXOQYJYRKWUNQO-UHFFFAOYSA-N 428.926 4.840 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)cc1)oc1ccccc12 9632898 GGPHKGTVASSPSE-HNNXBMFYSA-N 432.476 4.845 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccccc3OC)[C@@H]2c2ccccc2)cc1 9683641 ZHWZUBSGKQAYHW-BVAGGSTKSA-N 444.531 4.505 0 40 IJAB COc1cc(OC)c(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1Cl 10109438 MFWRFHAOVLUIDT-UHFFFAOYSA-N 440.883 4.518 0 40 IJAB O=C(NC1CCCCCC1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 10119411 SAFWSXVLYJLHAC-UHFFFAOYSA-N 432.973 4.544 0 40 IJAB Cc1cc2c(s1)c1cnn(CC(=O)N(C3CCCCC3)C3CCCCC3)c(=O)c1n2C 12113501 ACJRJMBGBIDPQB-UHFFFAOYSA-N 440.613 4.752 0 40 IJAB O=C(CSc1nnc2c3ccccc3nc(-c3ccccc3)n12)N1CCc2ccccc21 12377046 HJRGCVDGMFUUEB-UHFFFAOYSA-N 437.528 4.626 0 40 IJAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3cccnc3)CCC(=O)N2c2ccc(C)cc2)cc1OC 12516936 ZIPNPWIIEWELGJ-SQJMNOBHSA-N 445.519 4.530 0 40 IJAB C[C@H]1Sc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cc2NC1=O 12522240 VKVNYXLXMMDLFP-GFCCVEGCSA-N 435.471 4.991 0 40 IJAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12620057 ZNICWSZVUHGYDM-QGZVFWFLSA-N 435.446 4.792 0 40 IJAB O=C(N[C@@H]1CCc2ccccc21)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12637185 VAHUSYFZULWJIH-RUZDIDTESA-N 445.526 4.959 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CC[C@@H](C)C3 13097104 YHJSWKLUVTWZPI-VXIBKDFQSA-N 428.646 4.885 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 13148861 URGHJZSHTDPTIH-UHFFFAOYSA-N 437.879 4.765 0 40 IJAB CSc1nnc([C@H]2CCCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1C 13565152 FBGWMTVQFQOILC-JTQLQIEISA-N 433.887 4.621 0 40 IJAB O=S(=O)(O)CCC[n+]1c(/C=C/c2ccc(C(F)(F)F)cc2)sc2ccccc21 15978614 JUMYCKAPBYHFQU-DHZHZOJOSA-O 428.477 4.656 0 40 IJAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)c12 16042692 CQGHIAYMASTDEX-HSZRJFAPSA-N 437.492 4.520 0 40 IJAB biogenic CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)C1=O 16043086 XDBHFLWZLDVQGE-RUJAXMSRSA-N 429.564 4.775 0 40 IJAB biogenic CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)N2C(=O)CCSC2=N1 16805205 VGASOQAKIXPHTE-QGZVFWFLSA-N 427.353 4.843 0 40 IJAB COc1ccccc1-n1c2c(cc(C(=O)Nc3cccc(C)c3)c1=O)C(=O)CC(C)(C)C2 16957064 ZCKLQABWPKLWLM-UHFFFAOYSA-N 430.504 4.562 0 40 IJAB Cc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)ccc1Cl 17099352 YTDVAJPYRLBKBD-CYBMUJFWSA-N 434.989 4.977 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1nnc(-c2cccs2)o1 17665756 JQKUPMACKQVBCS-ZIAGYGMSSA-N 440.550 4.540 0 40 IJAB Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccc4c(c3)CCC4)CC1)O2 19125678 ZOZYMKYMRJACCR-XZOQPEGZSA-N 427.972 4.521 0 40 IJAB COc1ccccc1CN1CCC[C@@](Cc2ccccc2-c2cccnc2)(C(=O)N(C)C)C1 19579578 BIEYOYNOFZNBGS-NDEPHWFRSA-N 443.591 4.670 0 40 IJAB COc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1NC(=O)C(C)C 19630312 QBULWBNCBGQVMH-MDWZMJQESA-N 439.581 4.940 0 40 IJAB Cc1cc(-c2cnc(N)nc2)cc(C2CCN(C(=O)[C@H](C)Cc3cccc(Cl)c3)CC2)n1 19692138 FQJTWGJSQQIDPU-MRXNPFEDSA-N 449.986 4.667 0 40 IJAB COCc1ccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1 19694442 MVODPXKGGDLUMV-QHCPKHFHSA-N 448.542 4.863 0 40 IJAB COc1ccc(CN2C(=O)CCCC[C@H]3N(Cc4cnc(C(C)C)nc4)CC[C@]32C)cc1 19713397 DTOMYRPXZGMQCV-ZEQKJWHPSA-N 436.600 4.544 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)c3cc4ccccc4o3)C2)ncc1C(=O)Nc1ccccc1 19765533 APJZXBYXZXUQAA-LJQANCHMSA-N 440.503 4.803 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 20493703 LKDGRZVZQBLQFF-SFHVURJKSA-N 438.549 4.604 0 40 IJAB Fc1cccc(-c2nnc([C@H](c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1 20534379 VPDCCQRJJKBHBP-QFIPXVFZSA-N 449.917 4.836 0 40 IJAB CCCC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 21796506 IZNUOILQIFREIH-UHFFFAOYSA-N 443.526 4.675 0 40 IJAB Cc1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 22274920 WMWDVCBVWJXGGZ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1C(=O)N1CCC(C)CC1 26118226 NCIOVNXUGJEVER-UHFFFAOYSA-N 439.002 4.735 0 40 IJAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCCc1ccccc1 28644754 USBUVGVNOPWUDB-JOCHJYFZSA-N 426.626 4.585 0 40 IJAB O=C1CCCCC[C@@H]1Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3 29389252 LAAKIZGLDITJQY-KDOFPFPSSA-N 432.611 4.510 0 40 IJAB CN(Cc1ccc(F)c(F)c1)C(=O)c1cc(Br)c(Br)s1 32760767 COVWQJDDSIEKQG-UHFFFAOYSA-N 425.092 4.824 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(O)=Nc2c(-c3ccc(F)cc3)cnn21 35685074 CFUBFQVVGGDLKO-INIZCTEOSA-N 434.349 4.759 0 40 IJAB COc1cc(/C=C/C(=O)O[C@H](c2nccn2C)C(F)(F)F)cc(Cl)c1OCC(C)C 40040290 FYIJFRAZTAWDJM-DUMMIQTOSA-N 446.853 4.977 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c2cccnc12 40146606 GLRREFVODFFNHB-UHFFFAOYSA-N 431.517 4.737 0 40 IJAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(N[C@@H](C)c3ccccc3)cc2)c1 40158550 ZRPPDRCUKJZDPI-SFHVURJKSA-N 437.565 4.799 0 40 IJAB Cc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccc(C)c(C)c4)cc3)nc2c1 41086193 KGEWBOFXCKYYRE-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CC(C)S(=O)(=O)Nc1ccsc1-c1ccc(-c2ccc(C(=O)O)cc2C#N)cc1 43151251 VBTSETQAHJSXHL-UHFFFAOYSA-N 426.519 4.802 0 40 IJAB CCOCc1ccc(CNC(=O)c2oc3ccccc3c2CSc2ncccn2)cc1 58014379 NVRWMLPWYFLBMP-UHFFFAOYSA-N 433.533 4.982 0 40 IJAB Cc1ccc(-n2ncc(C(=O)NCCCCN3C[C@@H](C)C[C@@H](C)C3)c2C(F)(F)F)cc1 58971273 JVLCOLYSNOGJTC-HDICACEKSA-N 436.522 4.687 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 71761869 VKOUVKAOOGDKDG-UHFFFAOYSA-N 431.505 4.545 0 40 IJAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)[nH]n1 72331263 OQXPFHUJKUQQEA-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccnc2)CC1 72345090 DVDNITIKOCHQTO-UHFFFAOYSA-N 447.604 4.801 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cccc(C)c2OC)C1 72352298 DDNCOBOWHZFOSY-SFHVURJKSA-N 438.593 4.584 0 40 IJAB c1ccc(CCn2cnc3c2CCN(c2nc(-c4ccncc4)nc4ccccc24)C3)cc1 95467523 KSISMUPEWLYZPO-UHFFFAOYSA-N 432.531 4.694 0 40 IJAB CC(C)CS(=O)(=O)C1CCN(C(=O)CCc2cccc(Oc3ccc(F)cc3)c2)CC1 96374476 IVUSNXFICIHSLM-UHFFFAOYSA-N 447.572 4.612 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H](C)c1ccc(C)cc1C 219478434 WDTQTZSPCREWEF-LJQANCHMSA-N 448.588 4.919 0 40 IJAB CCOc1cccc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 220688833 NSPLSHCTDQVPTM-KRWDZBQOSA-N 445.368 4.575 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 222554847 CTRJPMKDIMWXDL-HXUWFJFHSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccccc1 222566389 BVNQSWMYFGQNPZ-NFBKMPQASA-N 426.626 4.933 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)c1 222744399 KUWARBZAGQNZLI-SFHVURJKSA-N 430.589 4.699 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 223454921 CHLJEJJXBRBSKZ-LAUBAEHRSA-N 437.005 4.687 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)cc1 223778833 GIYFQVXJDHFUEZ-JOCHJYFZSA-N 436.596 4.939 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 223808758 ZQXPKQJCHXOZIW-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 224073273 NVBQSLGJCRQBLY-XMMPIXPASA-N 438.612 4.955 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 224646421 ZDAWINGKAMQRRS-INIZCTEOSA-N 436.980 4.903 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)c(OC)c1 224794963 KDSCJMNIGDKZGM-RTBURBONSA-N 431.970 4.991 0 40 IJAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225745651 XALQPYHRXSZCNZ-SANMLTNESA-N 446.566 4.781 0 40 IJAB CCOc1ccc([C@@H](C)NC(=S)Nc2cc(C(=O)OC)ccc2Cl)cc1OCC 225750919 MRYBSQPKPIFGCL-CYBMUJFWSA-N 436.961 4.972 0 40 IJAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972298 JAWNDOJEEWVAEX-UHFFFAOYSA-N 436.610 4.525 0 40 IJAB CCOc1ccc(CN2CCC[C@H]([C@@H](NC(=O)CC(C)C)c3ccccn3)C2)cc1OC 227306691 LXHUPULAFYZTFM-HFZDXXHNSA-N 439.600 4.605 0 40 IJAB COc1cccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccccc4Cn4cccn4)C[C@@H]32)c1 257255119 KGDZEYPKMAGSJU-XLGIIRLISA-N 429.564 4.671 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNCc2cccnc2N(C)C)CC1 257262355 LLCARWOLICPJRZ-IYARVYRRSA-N 436.625 4.786 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@@H]2CN(C(=O)c3scnc3C)CCO2)n1 257302855 SESFGFAWTVUQBB-FQEVSTJZSA-N 427.957 4.613 0 40 IJAB O=C(O)COc1ccccc1CN1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257334467 YGANPAFTXHPERG-HXUWFJFHSA-N 426.900 4.719 0 40 IJAB CN(CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccc(F)cc1 257337806 YUMQKYUQVAXSJO-JOCHJYFZSA-N 441.934 4.853 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)c(N4CCCCC4)c3)sc2c1 257340479 ZGIIWXJZBOABHQ-UHFFFAOYSA-N 449.985 4.596 0 40 IJAB Cc1cccn2cc(CCNC(=O)Nc3ccccc3CN3CCc4ccccc43)nc12 673760031 BQCXGBFZOHIKLR-UHFFFAOYSA-N 425.536 4.570 0 40 IJAB CC(=O)C[C@@H]1OCc2cc(O)c3c(c21)O[C@]1(C3)[C@H](C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 1772591763 ONDQSZKGEZTPGB-QJBYKSLISA-N 428.569 4.850 0 40 IJAB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cccc1C 976303 JCPVRQQSKHCWGB-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3C)ccc2Cl)cc1 1006524 GAEMLRXMPZUPHB-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1C 1365736 MCGGTUITBAMTTL-HXUWFJFHSA-N 433.474 4.784 0 40 IJAB aggregator CCc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1Cc1ccco1 2228538 ZSTTYZSJVPSHOS-UHFFFAOYSA-N 438.578 4.865 0 40 IJAB CCCc1nc2oc3c(N(CCO)Cc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2237877 ITNDPPJMGOBOPL-UHFFFAOYSA-N 446.551 4.574 0 40 IJAB CC[C@H](Sc1nc(Nc2ccc(F)cc2)c2ccccc2n1)C(=O)NCCCOC 2948856 JXTAWCXSQYJVMR-IBGZPJMESA-N 428.533 4.536 0 40 IJAB CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc(I)cc2)CC1 3226769 WYWZAVKJZZWSQU-UHFFFAOYSA-N 443.325 4.625 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C 3372435 QFYDDROSHRTDOX-UHFFFAOYSA-N 435.549 4.841 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nnc2-c2ccccc2)cc1 3399999 FGSUPQBZVYPOMD-SFHVURJKSA-N 436.581 4.826 0 40 IJAB CCOCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2ccccc21 8997879 KQTWGUWORBZSEU-QPLCGJKRSA-N 430.529 4.711 0 40 IJAB Cc1ccccc1OCc1nnc(SCc2ccc(I)cc2)o1 9198493 ZGUGPRIUOYZKNE-UHFFFAOYSA-N 438.290 4.854 0 40 IJAB CCCCSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccccc1Cl 9390755 BVTFIFJCVWYCNV-UHFFFAOYSA-N 430.961 4.752 0 40 IJAB CCOc1ccc(CCNC(=O)c2cc(Br)ccc2Cl)cc1OCC 9465579 AQUJVIKYRBSYPO-UHFFFAOYSA-N 426.738 4.872 0 40 IJAB COc1ccccc1-c1nnc(SCc2nnnn2-c2ccccc2)n1C1CCCCC1 9516302 VFFLESGSKNJMBU-UHFFFAOYSA-N 447.568 4.727 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1cccs1 9664234 JBMXUAIHJMQTRH-LJQANCHMSA-N 442.562 4.722 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 9703893 KROLHCDHLSONCQ-UHFFFAOYSA-N 449.894 4.791 0 40 IJAB COc1ccc(NC(=O)[C@H](c2ccc(C)cc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 9720372 SHUDPPSLXZZLQS-SANMLTNESA-N 441.531 4.866 0 40 IJAB CCN(CC)C(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cccc(OC)c1O2 9859348 IBYBBHLDDXVVGA-UHFFFAOYSA-N 435.549 4.809 0 40 IJAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 10252652 HXGAKYLOGFLIEO-UHFFFAOYSA-N 441.361 4.702 0 40 IJAB O=C(COc1ccccc1)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12237310 DJXIAZICRNQJKB-UHFFFAOYSA-N 433.533 4.517 0 40 IJAB COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3ccc4c(c3)OCO4)oc12 12437488 XXRXZVJMOJPJTJ-IZHYLOQSSA-N 449.484 4.544 0 40 IJAB O=C(Nc1ccccc1I)c1cccc(OCc2cscn2)c1 12756778 FEVGULYPDZDBCU-UHFFFAOYSA-N 436.274 4.579 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)c2ccccc12 12800991 WFGKAIZWJPSOMF-HKUYNNGSSA-N 434.511 4.717 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2sccc2C)cc1C 12869342 PMYYOECDGBXIMO-GOSISDBHSA-N 442.610 4.828 0 40 IJAB COc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13025766 ANQBTSBCIBQHBM-QHCPKHFHSA-N 436.483 4.874 0 40 IJAB COc1ccc2[nH]cc(CCNC(=O)Cc3csc(-c4ccc(Cl)cc4)n3)c2c1 13723159 HVANHDWUOWCYMO-UHFFFAOYSA-N 425.941 4.855 0 40 IJAB CCOc1ccc(Oc2ccccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 14794181 JEKLPQMQGKEQHG-UHFFFAOYSA-N 430.460 4.502 0 40 IJAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)c2ccco2)ccc1F 15781301 ULUXMDHGLIXGMG-YFZSMNHSSA-N 445.556 4.575 0 40 IJAB O=C(COc1ccc(Br)cc1)NCc1ccc(-c2nc3ccccc3o2)cc1 17101100 AMNFTPCCYDUSNP-UHFFFAOYSA-N 437.293 4.953 0 40 IJAB Cc1ccc2c([C@@H](O)CN3CCC4(CC3)C[C@H](O)c3cc(Cl)ccc3O4)c(C)[nH]c2c1 19219608 YJFWRHJPFLVMIQ-VXKWHMMOSA-N 440.971 4.822 0 40 IJAB O[C@H](CN1CCC2(CC1)C[C@@H](O)c1cc(F)ccc1O2)c1ccc(Cl)c(Cl)c1 19292811 LVMKMEXQIBPQSC-RTBURBONSA-N 426.315 4.517 0 40 IJAB Cc1cc(Cc2ccccc2)cc([C@H]2CCCN2Cc2ccc3c(c2)n(C)c(=O)n3C)n1 19692004 FWDOQKUGTJUBOS-XMMPIXPASA-N 426.564 4.508 0 40 IJAB CC(=O)NCc1ccc(-c2ccc(C(=O)NC3(c4ccccc4)CCCC3)c(C)n2)cc1 19700532 NHJMRGONRDMREQ-UHFFFAOYSA-N 427.548 4.892 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@H]2CCCCN2C(=O)CC2CCCC2)nc1C 19755681 VFSZBTYKBCBLMC-OAQYLSRUSA-N 436.556 4.680 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CCc2ccccc2)ncc1C(=O)Nc1ccccc1 19755841 ITYCJCLNVRTIGQ-QHCPKHFHSA-N 428.536 4.724 0 40 IJAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19860721 YIILBSGKTSFJLJ-LJQANCHMSA-N 434.989 4.644 0 40 IJAB COc1ccc(NC(=O)c2sc3nc4c(c(-c5ccccc5)c3c2N)CN(C)CC4)cc1 19889371 KFXUQWBKCAISPK-UHFFFAOYSA-N 444.560 4.794 0 40 IJAB CCc1c(C(=O)Nc2ccccc2OC(F)(F)F)nnn1-c1ccc(OC(F)F)cc1 19911134 RYYXACFNDYJMIM-UHFFFAOYSA-N 442.344 4.582 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H]2CCCc3ccccc32)cc1 20481581 VQOLIQWQRSULRO-QHCPKHFHSA-N 434.561 4.628 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1cccc(OCc2cc(=O)n3cc(C)ccc3n2)c1 21100557 FSGRUYMEQNTKAL-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB CCOc1ccc(-n2c(C)nnc2SCc2nc(-c3ccccc3OCC)no2)cc1 21168880 YFNLXRKGBRJWOB-UHFFFAOYSA-N 437.525 4.715 0 40 IJAB Cc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccc4nccnc4c3)C2)cc1 23175925 AMWIHKFHXYIDLC-DEOSSOPVSA-N 446.507 4.617 0 40 IJAB O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1CN1CCOCC1 24379446 DKAVADCIISLULN-VMPITWQZSA-N 438.877 4.521 0 40 IJAB CCCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1OCCC 25320453 RVTIBSHGJGIPTF-QUCCMNQESA-N 442.556 4.587 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)N4CCC[C@H]4c4cccnc4)c(=O)c23)cc1 29300766 FTLDNZCQALHFKU-NRFANRHFSA-N 444.560 4.582 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(C)[C@H]3CCc4ccccc43)cc2)cc1 29483772 NAHSPEWEZFUTNQ-VWLOTQADSA-N 443.547 4.895 0 40 IJAB COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccco5)c4[C@@H]3c3ccccc3)c2c1 31807133 KYIMMHCEXCRYDL-VWLOTQADSA-N 438.487 4.948 0 40 IJAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccc2c(c1)OCO2 32609890 DSEWQYCHWMJOKQ-UHFFFAOYSA-N 434.279 4.824 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1OC 32971559 RQHRNUCYNOSPAZ-UHFFFAOYSA-N 434.521 4.882 0 40 IJAB Cc1ccc(NC(=O)Nc2cccc(F)c2)cc1OCc1cc(=O)n2cccc(C)c2n1 33067926 BODKCVOOGKYWLM-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2cc(C)ccc2C)cc1OC 34869810 LTZBLNGSYVXLEM-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3ncn(Cc4ccc(C)cc4)n3)cc(C3CC3)nc21 36616209 LWAGITNRBOYYRV-UHFFFAOYSA-N 443.555 4.618 0 40 IJAB Cc1ccccc1N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 57427869 BDZIBWLZBWFIMP-UHFFFAOYSA-N 440.547 4.946 0 40 IJAB Cn1ccnc1-c1nc(NC2CCN(Cc3ccccc3)CC2)ncc1-c1ccccc1F 57775422 DVVSXDOUZSIRCJ-UHFFFAOYSA-N 442.542 4.760 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCC(c3n[nH]c(C4CC4)n3)CC2)c1 58218454 OXFFWMLPNFLTPL-HSZRJFAPSA-N 429.568 4.858 0 40 IJAB COc1cc(OC)cc(-n2c(SCc3cc(F)ccc3F)nc3ccccc3c2=O)c1 67258650 KJASCICWSCYOOE-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc(CN(C)C)cc1)CC2 72235917 JAVHKRKKEGIMKQ-XMMPIXPASA-N 436.577 4.615 0 40 IJAB Cc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)ncc2-c2cc(C)no2)cn1 72337270 TWIXTEXRGDVWAI-UHFFFAOYSA-N 440.551 4.887 0 40 IJAB CC(C)CC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N2CCOCC2)sc2ccccc12 72370637 QFPMIUZCGOPLRW-LJQANCHMSA-N 442.625 4.734 0 40 IJAB CCCc1cc(C(=O)N2CCCCC[C@H]2Cc2c(C(=O)NC)sc3ccccc23)no1 72370744 XRFGKAYJWARKRF-INIZCTEOSA-N 439.581 4.829 0 40 IJAB Cc1cc(-c2nnc(-c3cc(C)c(N)c(Br)c3)o2)cc(Br)c1N 73634491 KIXNOPIGXMQLNI-UHFFFAOYSA-N 438.123 4.710 0 40 IJAB Cc1csc([C@](O)(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)C(F)(F)F)n1 95390006 QFYGRLZVZLCPPT-SCLBCKFNSA-N 441.500 4.565 0 40 IJAB COc1ccc(C(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1 100223308 MWCGPJXRXPZAKB-QKLQHJQFSA-N 443.613 4.592 0 40 IJAB C[C@@H](NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)[C@H]1C[C@H]2CC[C@H]1C2 102229179 PSFLNNUOWBILTI-YQYZPQCESA-N 425.529 4.817 0 40 IJAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222909369 RQISMZGLRISUCD-HXUWFJFHSA-N 448.588 4.638 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223271655 OSEMNAOGGLUWPS-IBGZPJMESA-N 436.527 4.691 0 40 IJAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCCOC(C)C)c1ccccc1 223411204 YEXZPOBLZXYIPM-HSZRJFAPSA-N 430.976 4.751 0 40 IJAB COc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224046741 BRLDNEUPCJNSQP-LJQANCHMSA-N 440.609 4.572 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 224280661 MOZOAAAGFXLDLZ-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1cccc(CN2CCCCC2)c1 224673685 WVMGKQRHWVMNNZ-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 224773974 UYRGEZCORDUTTP-OAQYLSRUSA-N 436.930 4.740 0 40 IJAB COc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(Br)c(Cl)c2)cc1 225266521 UUGKEAZHQBOFHI-LLVKDONJSA-N 429.767 4.865 0 40 IJAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 225571499 IHZHTRKYTMQLBF-HXUWFJFHSA-N 440.559 4.766 0 40 IJAB C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609841 XBSQTYHEGZTYJE-GLUIBYFPSA-N 433.633 4.623 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257206055 BBPXSTLQZNEGPJ-JOCHJYFZSA-N 434.927 4.941 0 40 IJAB COc1ccc2[nH]c(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(F)c5)o4)C3)cc2c1 257283074 OWRAVMMRHZVJJI-QGZVFWFLSA-N 433.483 4.914 0 40 IJAB Cc1ccc(Nc2cc(C)nc([C@H]3CCCN(CC(=O)Nc4c(C)nn(C)c4C)C3)c2)cc1 257283627 OZCLBLWRTYMLPM-NRFANRHFSA-N 446.599 4.610 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1 408664335 QCIDVGWDCZBQKV-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1c(C)cccc1C(C)C 408703300 RGHUKMIYUDZPFC-UHFFFAOYSA-N 430.570 4.554 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)c(C)c3)cc2)c1 408706123 VPOYRYKJROFNPM-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccc(F)cc1 408873234 PAIIBURFJYQKBU-ODLFYWEKSA-N 440.427 4.900 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCC(C)C)nc3sc(C)c(C)c3c2=O)cc1C 409200463 IJUZIJOGTUUWGW-UHFFFAOYSA-N 429.611 4.545 0 40 IJAB Cc1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1C 409380478 FIEVJOKRWMGWNM-UHFFFAOYSA-N 435.760 4.668 0 40 IJAB CCn1cc(-c2cc(C(=O)NCc3cc4ccc(C)cc4nc3O)c3ccccc3n2)cn1 585295402 YEXZXCMDPGFLDE-UHFFFAOYSA-N 437.503 4.610 0 40 IJAB O=C(Nc1cccc(Oc2ccnc3ccccc23)c1)c1ccc2c(=O)n3c(nc2c1)CCC3 604252113 DYSSQPGUUYSQJT-UHFFFAOYSA-N 448.482 4.936 0 40 IJAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)c1 884152 DOUWMMHWJRVWAO-UXHICEINSA-N 444.457 4.525 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)c1cnccn1 1333205 PFRWODQHZDTGKL-XMMPIXPASA-N 440.478 4.638 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccc3c(c2)OCO3)cc1 1468055 JPXBYTXJAWIRBL-UHFFFAOYSA-N 445.500 4.647 0 40 IJAB CC[C@@H](C)NC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2388963 RGBZDYVHSZCRKR-GFCCVEGCSA-N 427.430 4.703 0 40 IJAB COC(CNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3)OC 2411534 RZDNXSLAMHPDPW-UHFFFAOYSA-N 432.615 4.679 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCC1 3348888 RRJFTUKDKWMPPU-UHFFFAOYSA-N 426.517 4.939 0 40 IJAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)OC1CCCCC1 4375184 IQOLQRXUHNRTIK-UHFFFAOYSA-N 443.598 4.519 0 40 IJAB Cc1ccc(C)c(Sc2ccc(NC(=O)c3ccccc3CN3C(=O)CNC3=O)cc2)c1 9112342 OVGCSOVEDRLTRW-UHFFFAOYSA-N 445.544 4.759 0 40 IJAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1ccc(N2CCCC2)cc1 9208698 AIRLQPRGFQUNTG-UHFFFAOYSA-N 443.573 4.620 0 40 IJAB O=c1c2cc(Br)ccc2n(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1 9287179 DRRCJMZSIYNKSN-UHFFFAOYSA-N 441.712 4.617 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)N1CCCCCC1 9356155 OKHJLLIZRCVIQK-UHFFFAOYSA-N 438.549 4.665 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccco4)n3C)n2)cc1C 9442544 JOJXIBHBGCEQMZ-UHFFFAOYSA-N 425.539 4.546 0 40 IJAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 9471193 ZLGFMELNJMHEQX-UHFFFAOYSA-N 433.562 4.999 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccc(OC)c1 9498202 QXEVVCIOGYZCMV-UHFFFAOYSA-N 436.459 4.723 0 40 IJAB COc1ccc(C)c2sc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)nc12 9544017 ARSHWBNXZCCOKE-UHFFFAOYSA-N 442.393 4.944 0 40 IJAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)NCc1ccc(F)cc1 9641422 HDTXIRKYUCBGPS-UHFFFAOYSA-N 448.519 4.639 0 40 IJAB O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)c1sc2ccccc2c1Cl 9702298 ZAAGDJBONYKZIE-UHFFFAOYSA-N 427.869 4.552 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)OCc2cc(Cl)cc3c2OCOC3)cc1 9838378 HBKPEPOTEKUXKX-UHFFFAOYSA-N 443.883 4.676 0 40 IJAB COc1ccccc1-n1cnnc1S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9984986 ZAEAGTFFLQZWHP-OAQYLSRUSA-N 434.496 4.887 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2nc3ccccc3s2)nnc1-c1cccnc1 10231066 MBEUPNHRKOPFSD-CQSZACIVSA-N 438.582 4.725 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)o2)cc1OC 12248553 FLZZLPLBZXSSMV-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1 12522847 KDLVVMZJYHYMDN-SFHLNBCPSA-N 441.645 4.601 0 40 IJAB COc1cc(/C=C/C(=O)Nc2ccc(Sc3nncn3C)cc2)ccc1OCC(C)C 12789944 NLMMLQFTESVSRF-WUXMJOGZSA-N 438.553 4.662 0 40 IJAB COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3cccs3)c2N1 12847701 DABBBHFHQJBZRB-WBVHZDCISA-N 436.459 4.544 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(CCc1ccccc1)C(=O)c1ccco1 13025676 RKDFLEONWOGMII-DEOSSOPVSA-N 434.511 4.904 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13495571 BLAFPERYASGEEG-NRFANRHFSA-N 448.571 4.715 0 40 IJAB Cc1ccc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 13672320 YVMOXIFURQMTDS-UHFFFAOYSA-N 449.016 4.576 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 15598666 QYLDWLMJVXQJBM-UHFFFAOYSA-N 448.500 4.601 0 40 IJAB COc1cccc(-c2cc(O)nc(SCc3nc(-c4ccc(SC)cc4)no3)n2)c1 16960567 KTHSTCUOZOSYSG-UHFFFAOYSA-N 438.534 4.922 0 40 IJAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2ccc(Cl)cc2C)cc1 17102808 FBAFDBBLBOJAJP-UHFFFAOYSA-N 438.911 4.832 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)C1)N2 19214149 PEMQDTJGQKLLKZ-YXYSEUPNSA-N 446.542 4.505 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 19645162 WBVJKQKVGKIRCQ-UAGQMJEPSA-N 446.613 4.765 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)nc2c1CCCN2CC1CC1 19706835 BHCXTLMTNYTGGW-DEOSSOPVSA-N 443.595 4.725 0 40 IJAB COc1ccccc1-c1nnc(CSc2nnc(COc3ccc(Cl)cc3C)o2)o1 19929307 VXANBBYBQJOXHS-UHFFFAOYSA-N 444.900 4.961 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2sccc2C)n2c1nc1ccccc12 20801973 KJNQTKMMRJTBTD-MOPGFXCFSA-N 425.554 4.712 0 40 IJAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1 21005623 VBCMLBCQWPJYJQ-DEOSSOPVSA-N 441.487 4.740 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)c3ccc(CNC(=O)C(C)(C)C)s3)c(Cl)cc12 22105670 IWOOCCZICRSLKL-UHFFFAOYSA-N 447.940 4.740 0 40 IJAB CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22516120 UWEDXSFMYDWZPP-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB Cn1ccnc1[C@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccc(Cl)cc1 22749879 NOWMYNIXDUKPNV-HSZRJFAPSA-N 441.922 4.932 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCN(CCOc2ccccc2)CC1 23248945 VMGBRJDZFDMXIA-QFIPXVFZSA-N 445.563 4.503 0 40 IJAB CC(C)CC(=O)Nc1ccccc1C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 24976991 KYLMLPHZCAXFOB-UHFFFAOYSA-N 447.501 4.648 0 40 IJAB O=C(CSc1ncnc2ccsc12)N1N=C(c2ccco2)C[C@@H]1c1cccs1 26960456 UZERXLQJEHBWQI-CQSZACIVSA-N 426.548 4.816 0 40 IJAB O=C(CSc1nnnn1C1CCCCC1)N1CCc2sccc2[C@@H]1c1cccs1 29526793 NASJPSCLPUWSTO-LJQANCHMSA-N 445.639 4.568 0 40 IJAB COc1cc(OC)c(C2=CCN(C(=O)c3cccc(C)c3-n3cccc3)CC2)c(OC)c1 32932561 AWMFYALNHXTHCN-UHFFFAOYSA-N 432.520 4.741 0 40 IJAB COc1ccc(NC(=O)c2ccc(Oc3nccnc3N3CCC(C)CC3)cc2)cc1OC 33296728 LUDPMNOOLJARJJ-UHFFFAOYSA-N 448.523 4.775 0 40 IJAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 36007371 RMGUYBFXTMUGFD-USXZWKKNSA-N 447.490 4.808 0 40 IJAB COc1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3cnn(-c4ccccc4)c3C)nc12 38839707 OJGVVNUKXOENHJ-GOSISDBHSA-N 448.548 4.625 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 57317104 IWOLVHXAHOJZKL-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)cc2)C1 57992897 GXHZFLQASJNUFJ-HXUWFJFHSA-N 443.632 4.572 0 40 IJAB CN1CCCc2cc(C(=O)N3CCC[C@H]3c3ccc(Nc4ccc(F)cn4)cn3)ccc21 72353251 SYBLQANHKWMULW-QHCPKHFHSA-N 431.515 4.719 0 40 IJAB Cc1nc(-c2ccc(Br)cc2)nn1CC(=O)Nc1ccc(C(F)(F)F)cc1 89718047 JNQHAXQKROHDCA-UHFFFAOYSA-N 439.235 4.674 0 40 IJAB COc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)c2ccccc12 96116602 LQXUMRIVHHSJJX-FQEVSTJZSA-N 441.578 4.593 0 40 IJAB Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1 101793481 AECDBHGVIIRMOI-AQYVVDRMSA-N 439.563 4.916 0 40 IJAB investigational C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 102149297 DODUMQNAZHSEGL-OSAWLIQMSA-N 432.973 4.695 0 40 IJAB COc1cc(OC)c([C@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3nc(C)nn32)cc1OC 102704742 HZJFKSPTKVQDIE-GYCJOSAFSA-N 446.507 4.678 0 40 IJAB Cc1cccc(C)c1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 139098158 WSUJEZWPFFAFSP-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 222542132 PSYUNZAXBYPZDE-QFIPXVFZSA-N 445.003 4.976 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223272505 GYFVYKGTCCPJQU-LJQANCHMSA-N 437.367 4.542 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 223630903 DDRPVOWIVPEXJZ-OAQYLSRUSA-N 428.598 4.509 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 224281458 YIVBAFYAHJBGDP-XMMPIXPASA-N 436.596 4.857 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 224322353 YSLUISCQXDXJMW-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224977413 MASCKBGINWVSHW-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB O=C(O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1 225057075 ZRCWUMBVGKHRMM-UHFFFAOYSA-N 443.830 4.792 0 40 IJAB CCCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC 225772016 NNNFMGUHSAXMPL-UHFFFAOYSA-N 425.525 4.647 0 40 IJAB CC(C)(C)c1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1 257266408 MCXFWWOYPCRKAX-VWLOTQADSA-N 442.987 4.814 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)n1 257315712 VCMWIQSLMPLDFT-QFIPXVFZSA-N 447.564 4.522 0 40 IJAB CC(=O)NCc1ccc([C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCCC2)nc1 257317552 VKFXYGWTEVFOFT-HSZRJFAPSA-N 439.987 4.937 0 40 IJAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O 408651992 CTRFFJQPFNCTBT-IBGZPJMESA-N 429.516 4.980 0 40 IJAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2cccc(Cl)c2)c1 408699121 UYWSLUPHSVMMHF-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409103051 CYHGSNAUBVGEKF-KOLYXTFFSA-N 426.277 4.851 0 40 IJAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3c(CC)cccc23)C1=O 409139981 COYOJDSXUNMGPV-ZHZULCJRSA-N 439.581 4.663 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1ccc(-n2cccn2)cc1)NCC1CCCCC1 515041447 ROXNUXYQJFNFQE-UHFFFAOYSA-N 448.592 4.913 0 40 IJAB O=C(NCc1ccc(-n2cnc3ccccc32)cc1Cl)c1cnc(O)c2ccccc12 530337873 OUBOVNXFMAOYTK-UHFFFAOYSA-N 428.879 4.863 0 40 IJAB CCCCOc1ccc(C(=O)N2CCC(Cn3nc(-c4ccccc4)ccc3=O)CC2)cc1 585147530 FOAXYLZDEURESE-UHFFFAOYSA-N 445.563 4.642 0 40 IJAB CC(C)CC(=O)N1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 643579542 FUXWIVMVXVFKJE-QHCPKHFHSA-N 442.644 4.978 0 40 IJAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1 1672832421 TVLOASIUSQFOIG-GXFFZTMASA-N 429.192 4.587 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)n1C 899409 ZFEQGSAXJBKYKV-UHFFFAOYSA-N 430.533 4.948 0 40 IJAB O=C1S/C(=C/c2ccccc2)C(=O)N1C[C@H](O)Cn1c2ccccc2c2ccccc21 974959 JJTLVOAJHVEQNZ-UEIZDATPSA-N 428.513 4.892 0 40 IJAB Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1352987 WZIDMTDUAZJKRI-UHFFFAOYSA-N 438.959 4.620 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)c(OC)c1 1360022 PKZUJYSPLZRMII-LJQANCHMSA-N 435.524 4.897 0 40 IJAB CN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N(c2ccccc2)C1=O 2214405 NKVNMCGLOGQPLL-KQWNVCNZSA-N 435.483 4.698 0 40 IJAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)c1 2400045 FBQHPDLQVNDMRJ-DEOSSOPVSA-N 448.563 4.859 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1 3211071 CNOBSJBKSMSAEA-UHFFFAOYSA-N 443.594 4.710 0 40 IJAB O=c1[nH]c(CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)nc2ccccc12 3338796 HXLQGVVJHAFCCA-UHFFFAOYSA-N 446.919 4.568 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2cc(C)ccc2C)nc2ccccc2c1=O 3448847 KTHYHDPLAUWJOE-UHFFFAOYSA-N 430.529 4.986 0 40 IJAB Cc1cc(=O)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nn1-c1ccccc1Cl 5279308 OYGWLUGVBJWSJW-KSKOPSKJSA-N 425.960 4.529 0 40 IJAB COc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 8722298 GJUFMUYKDAOPEM-HAHDFKILSA-N 434.492 4.733 0 40 IJAB COc1ccc(Br)cc1C(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1 8903638 ZSGUYWFDUQSSGL-UHFFFAOYSA-N 449.326 4.885 0 40 IJAB O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccc(O)cc1 9043803 SLRHVYJUCLGAGS-LFYBBSHMSA-N 435.277 4.730 0 40 IJAB COc1cccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9123880 VOCBVTAVIWSOCG-JOCHJYFZSA-N 426.472 4.559 0 40 IJAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCC(Cc2ccccc2)CC1 9215718 BCAOBNXRRGYLNZ-UHFFFAOYSA-N 439.943 4.501 0 40 IJAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1c2ccccc2OC[C@@H]1c1ccccc1 9223474 FXJJBJHUZMXRJW-GOSISDBHSA-N 436.924 4.870 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccc(F)c(F)c1 9225698 QKDDWRDXXHBJST-QHCPKHFHSA-N 440.446 4.584 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1OC 9304571 ONHHWIUNTKAARG-JOCHJYFZSA-N 444.487 4.621 0 40 IJAB CCN(C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C)c1cccc2ccccc12 9373190 LNPFJDIXUXQORH-UHFFFAOYSA-N 427.595 4.622 0 40 IJAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCC)cc1OCC 9409235 QUWSNEPGDJGLSE-XMMPIXPASA-N 435.524 4.925 0 40 IJAB COc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 9498485 LIEDUXGSSODNCD-MGPUTAFESA-N 441.528 4.635 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)[nH]2)cc1 9614914 WVNHHQHQVTXDBZ-UHFFFAOYSA-N 442.629 4.990 0 40 IJAB COc1ccc(CC(=O)n2nc(-c3cccs3)nc2NCc2ccccc2)cc1OC 9667633 JLQLDSQNJPPTQS-UHFFFAOYSA-N 434.521 4.519 0 40 IJAB Cc1csc(SCc2ccccc2C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)n1 9781426 SMZYIEMGLIBDRS-MRXNPFEDSA-N 426.563 4.952 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)Oc1coc(CSc2ncccn2)cc1=O 9829296 DIMJYCUTDDNVEI-UHFFFAOYSA-N 430.485 4.537 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(c4ccccc4)CC3)cc12 9950198 BLWVHRUKJCYIAA-UHFFFAOYSA-N 434.540 4.556 0 40 IJAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2C2CCCCC2)cc1 10015040 STPSISWSZVEFFH-INIZCTEOSA-N 440.569 4.849 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2nc3ccccc3s2)nnc1-c1ccncc1 10231092 NKRLMVAIRGYNAT-AWEZNQCLSA-N 438.582 4.725 0 40 IJAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCc2nc3ccccc3s2)cc1 11178339 HQLHWZPARMKQTR-UHFFFAOYSA-N 437.594 4.665 0 40 IJAB CC[C@@H](Oc1ccccc1OC)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241773 YYWXIDAGBWRCFX-NHCUHLMSSA-N 446.551 4.535 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Cl)ccc4OC)c3)nn12 12407116 LFRUQQURNWOMFT-UHFFFAOYSA-N 427.917 4.638 0 40 IJAB Cc1cc(C)c(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1C 12541527 YNWBIONTXSASKZ-UHFFFAOYSA-N 425.488 4.899 0 40 IJAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc2ccccc2c1O 12638870 SRROYMCSMJSLDI-UHFFFAOYSA-N 425.484 4.931 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccc3OCC)C3CCCC3)cc2c1 12645078 DELANIUAMMRYGZ-UHFFFAOYSA-N 434.536 4.911 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)CCc3ncc(-c4ccccc4F)o3)CC2)cc1 12744887 LMIUVYZVZNONHX-UHFFFAOYSA-N 436.483 4.543 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4F)n12)CC[C@H](C)C3 13499712 USDFCIPKOMGRPX-NSHDSACASA-N 441.557 4.642 0 40 IJAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3Cl)=NN12 13618786 ZXFBTPLNHCOFEY-HXUWFJFHSA-N 430.335 4.876 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C)cc2)cc1C 13993609 QETMIUYKSKGJNM-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCCC(C)C)c(OC)c2)n2nc(C)nc2N1 14163423 GBXLGMLFBVAECJ-QFIPXVFZSA-N 442.560 4.652 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 14834661 VNSTXDGTUAQELA-UHFFFAOYSA-N 439.737 4.602 0 40 IJAB COc1ccccc1[C@@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)c1nccn1C 15565596 OAEPMYPQGNVEBG-HSZRJFAPSA-N 439.581 4.544 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2ccc(Cl)cc2C)cc1 17102806 ZQKSRTKETMCNTA-UHFFFAOYSA-N 438.911 4.832 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2ccc(Cl)c(C)c2)cc1 17102812 HJRJMRWSGCJFPG-UHFFFAOYSA-N 438.911 4.832 0 40 IJAB COc1ccc(-c2ccccc2)cc1CN1CCC([C@@H](NC(C)=O)c2ccccn2)CC1 19020452 RPJMBJBCQCMKGP-HHHXNRCGSA-N 429.564 4.847 0 40 IJAB Cc1nc(C[C@H](NCc2cnc(-c3ccccc3C)nc2)c2ccc(Cl)cc2)cc(=O)[nH]1 19237561 PQHHBVOHBXGPGL-QHCPKHFHSA-N 445.954 4.571 0 40 IJAB O=C([C@H]1CCCCO1)N1CCCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373035 UXDSVSJGONWVLD-DHIUTWEWSA-N 443.551 4.905 0 40 IJAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3C(N)=O)o2)cc1Cl 19630790 PAOMOFOARDDDAK-PKNBQFBNSA-N 439.924 4.534 0 40 IJAB CCN(C(=O)c1ccc(C)c(-n2cccn2)c1)[C@H]1CCO[C@@H](c2ccc(CN(C)C)cc2)C1 19711800 AYUIJUGKKOPZAP-AZGAKELHSA-N 446.595 4.625 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1sccc1C 19818292 CESUZAHAVUBAQQ-RTBURBONSA-N 425.554 4.568 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)cc1C 22427277 NBICAZXFSYWUFR-KRWDZBQOSA-N 446.569 4.577 0 40 IJAB COc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@@H]2c2cccs2)s1 24629804 KACKBFWREOSZML-CQSZACIVSA-N 432.596 4.808 0 40 IJAB Cc1ccc(OC[C@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(C(C)(C)C)c1 26781617 FMMCLZQXHHVBMV-OAQYLSRUSA-N 431.020 4.816 0 40 IJAB O=c1c(Nc2ccc(Cl)cc2)nnc(SCc2ccc(F)cc2)n1-n1cccc1 28536048 FBKYWPVYBLPKGR-UHFFFAOYSA-N 427.892 4.580 0 40 IJAB CC(=O)c1sc(NC(=O)CSc2ccc3c(c2)OCCO3)nc1-c1ccccc1 28908322 YPVTZPNVQQBSKO-UHFFFAOYSA-N 426.519 4.515 0 40 IJAB COc1ccc(-c2nc(NC(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)sc2C)cc1 29146986 REYFQJLJUDJPPF-UHFFFAOYSA-N 446.532 4.751 0 40 IJAB O=C(CN1CCC([C@H](O)c2ccccc2)CC1)NCc1ccc(-c2ccc(Cl)cc2)o1 29477602 CDHPQRIQXGFXPB-RUZDIDTESA-N 438.955 4.662 0 40 IJAB COc1ccc2c(C)c(CCC(=O)Nc3nc(-c4cccs4)cs3)c(=O)oc2c1 32843313 HOGBRUAYKHWWCN-UHFFFAOYSA-N 426.519 4.866 0 40 IJAB COC(=O)c1ccc(CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2C(C)C)o1 33114578 BRVRITBXKWFUHD-UHFFFAOYSA-N 437.521 4.655 0 40 IJAB Cc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 33782551 LJCBHGLPYYIMTB-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC1=C[C@@H](CN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 35442681 QMZHWUULAFCVQP-FIXSFTCYSA-N 438.616 4.532 0 40 IJAB biogenic,in-vitro COc1cc2c(cc1OC)[C@H](C)N(c1ncnc3c1cnn3-c1ccc(C)cc1C)CC2 35681991 WYSGKNCCOCJXAB-KRWDZBQOSA-N 429.524 4.573 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)cc1Cl 36855168 MCCBUBKKGGBNDK-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccccc2)cc1 44901404 PUDNLCISLFGFIL-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB CC[C@@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(C(=O)OC)cc1 49005097 RQDAANAEXJUSSS-LJQANCHMSA-N 432.524 4.873 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1 56945372 NLWXSPAQWDSMOH-XMMPIXPASA-N 431.580 4.870 0 40 IJAB COc1ccc(NC(=O)CN(C)[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1 58160608 KSRZWJSHMNLIOF-RUZDIDTESA-N 431.536 4.562 0 40 IJAB O=C(N[C@@H](CC(F)(F)F)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 65513519 ICEZTJHYMRJBET-FQEVSTJZSA-N 443.469 4.937 0 40 IJAB O=C(Nc1nc2c(s1)CN(C(=O)CCSc1ccccc1)CC2)c1cccs1 70638639 YVFIJWBZBWQJPE-UHFFFAOYSA-N 429.592 4.524 0 40 IJAB O=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)c1ccc(CN2C(=O)CCC2=O)cc1 72310007 DLMBFXOWLKRPEB-UHFFFAOYSA-N 430.508 4.512 0 40 IJAB COc1cccc(CN2CCC(c3nnc([C@@H]4CCCCN4C(=O)CC(C)C)o3)CC2)c1 72344946 HYZQOALLSCQCIR-QFIPXVFZSA-N 440.588 4.558 0 40 IJAB CCOc1ccc(CN2CCC[C@H](c3cccc(Nc4ncccc4C)n3)C2)cc1CO 72376107 XJWYLJJQOIVJBW-NRFANRHFSA-N 432.568 4.799 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 102080872 FKMNPJJNRFNXJM-UVLGIPFXSA-N 435.351 4.522 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)C(SC)=N[C@@H]1c1ccc(O)c(OCC)c1 108899234 CJWCDNUSWWTBSV-OAQYLSRUSA-N 426.538 4.908 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c(C)c1 113965651 ZBXFXWJIZIJKMV-GOSISDBHSA-N 437.005 4.689 0 40 IJAB CC[C@@H](C(=O)NCCC1=CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220703011 YRROCESKLNGWLO-SFHVURJKSA-N 433.401 4.545 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222630616 ZMRZFCNXJPJEGF-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc2ccccc2c1 222778544 ONVACMXMJWCOJZ-UHFFFAOYSA-N 436.577 4.643 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 222803112 BKXSIFSDJGCHQB-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 223783365 HYBAEJKATWZQFE-SFHVURJKSA-N 437.005 4.868 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223950561 QQTAETBUHDYYAX-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224229741 PVRULPJNGVGFMI-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 224556291 PQQMUIITTNMJPP-OAQYLSRUSA-N 449.016 4.525 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 225639311 FOGIPDLXKYQLRH-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)c1 225925879 MQTRBBXNOQELOK-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB CC(C)(C)c1nnc2n(c1=O)N=C(SC(=O)c1ccc(C3CCCCC3)cc1)CS2 226820480 MVSXWRIQBJBBBP-UHFFFAOYSA-N 442.610 4.824 0 40 IJAB COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccccc4Cn4cccn4)C[C@@H]32)cc1 257200333 ACWXBRLZLLXLBA-XLGIIRLISA-N 429.564 4.671 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257279623 OHLCYQIYWZGGSK-LJQANCHMSA-N 432.854 4.940 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1 408680221 PXPNBGLCISWHER-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 409139499 BCYBWFMXFJHQSP-XDHOZWIPSA-N 433.913 4.610 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)N(CC)CC)c12 409144874 GZQGVDABJZSABK-NDENLUEZSA-N 441.597 4.764 0 40 IJAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1[C@H](C)Oc1ccccc1Cl 409164837 OLIDDPXFCMHOID-LBPRGKRZSA-N 437.978 4.587 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cccc(C)c2C)c1C 871326 BWFGHYSFERCYTA-UHFFFAOYSA-N 442.562 4.955 0 40 IJAB Cc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1Cl 1321064 PTQORLAYHXLECK-CYBMUJFWSA-N 444.988 4.605 0 40 IJAB CCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1C[C@@]3(C)CC 2368964 FQTPLSRHNVVSCQ-RUZDIDTESA-N 430.577 4.942 0 40 IJAB CCOc1ccc(C(=O)c2cnc3ccc(OC)cc3c2S(=O)(=O)c2ccccc2)cc1 2713698 DZTSZWLWRUZQEH-UHFFFAOYSA-N 447.512 4.706 0 40 IJAB Nc1cccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1 4124758 JFNJOUBGJAFDBY-QHCPKHFHSA-N 441.314 4.583 0 40 IJAB Cc1nc2cc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)ccc2n1-c1ccccc1 8685940 SYZNBBFPJNVZQW-UHFFFAOYSA-N 443.547 4.576 0 40 IJAB CCOc1ccc(NC(=O)c2c(N)n(-c3ccc(O)cc3)c3nc4ccccc4nc23)cc1 8739367 VOGXIFBJCUHUCH-UHFFFAOYSA-N 439.475 4.513 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nnsc1[S@](=O)c1ccc(Cl)cc1 8762754 BEOPYNRQFAZJMJ-VWLOTQADSA-N 432.741 4.917 0 40 IJAB Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(C)c3ccccc3)CC2=O)cc1 8845046 XYOIDYLEZWYZQK-FQEVSTJZSA-N 438.531 4.528 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CCC(C)C 9169506 GLESJJCKDWWFAM-UHFFFAOYSA-N 448.560 4.733 0 40 IJAB COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)ccc1C 9304827 SDPKAJZZZDBWFS-DEOSSOPVSA-N 443.572 4.881 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)c(OC)c1 9345175 CYKXNCPBWSKQBA-GOTSBHOMSA-N 444.516 4.570 0 40 IJAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(C)c12 9410622 FOFMZRDMNMIMMR-UHFFFAOYSA-N 446.478 4.986 0 40 IJAB CSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)n1 9431766 JJNILZNRDIHHHX-UHFFFAOYSA-N 444.394 4.901 0 40 IJAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N[C@H](C)c4ccc5c(c4)OCO5)c23)C1 9442723 BLQVONITUXHIAM-CHWSQXEVSA-N 441.578 4.514 0 40 IJAB COc1cccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c1 9804726 SOWISZCTAFHTEX-NDEPHWFRSA-N 437.495 4.856 0 40 IJAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1 9846539 IFDSZIDHQWGNEF-QFIPXVFZSA-N 437.540 4.606 0 40 IJAB COc1ccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3OC)C[C@H]2c2ccccc2)cc1 10060390 HJBSSOIXXIZYPH-XZOQPEGZSA-N 440.503 4.677 0 40 IJAB CCc1onc(C)c1C(=O)N1CCC(c2nc3ccc(F)cn3c2NC(C)(C)C)CC1 12087506 SMKWGHWVDQKLBD-UHFFFAOYSA-N 427.524 4.562 0 40 IJAB Cc1ccc(-n2cnnc2SCC(=O)N(Cc2ccccc2)Cc2ccco2)c(C)c1 12554880 HNMGLPWIQILISF-UHFFFAOYSA-N 432.549 4.798 0 40 IJAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nnc(-c3ccncc3)n2C)c1 12690307 ABLMBAMOBPCRBK-UHFFFAOYSA-N 429.549 4.511 0 40 IJAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(Cl)cc1 12742694 KDSOASXKAUBMDS-CQSZACIVSA-N 449.935 4.832 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NCc1ccc(Cl)cc1Cl 12768682 YVRNASYFGMIXPE-UHFFFAOYSA-N 437.352 4.512 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cnn(-c2ccccc2F)c1C 12823492 LZCIBWHZPNKDNG-UHFFFAOYSA-N 449.313 4.727 0 40 IJAB CC(C)N(C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C)C(C)C 12897134 NLMYWXVLXZUMHH-UHFFFAOYSA-N 433.574 4.539 0 40 IJAB Cc1ccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c(Br)c1 13785913 NXUMTYFIINESJP-YBFXNURJSA-N 437.318 4.788 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2C[C@@H](O)COc2cccc(C)c2)cc1 14300554 BDESMKAQGPGHDE-RBBKRZOGSA-N 443.547 4.584 0 40 IJAB COc1ccc(S(=O)(=O)N(CCc2c[nH]c3ccc(F)cc23)Cc2ccccc2)cc1 16957284 BYLUOJLHNRTKDA-UHFFFAOYSA-N 438.524 4.749 0 40 IJAB COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1 17251256 WAVSSIQBACBRBO-UHFFFAOYSA-N 448.548 4.668 0 40 IJAB O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2)C1 19370904 AOLNUQZENUMDSL-WNCULLNHSA-N 431.555 4.923 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)C2CCCCC2)C1 19449133 OGLIFHYUJYRRNJ-MHZLTWQESA-N 433.596 4.615 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)N1CC[C@@H](c2cc(COc3ccccc3F)[nH]n2)C1 19704687 JZXWNDMTOHMYMV-LJQANCHMSA-N 446.526 4.948 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)c2ccccc2)nc2c1CCC(=O)N2CC1CCCCC1 19742080 NZTOPTLCCLDVHT-JOCHJYFZSA-N 432.568 4.622 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 20062665 WLIKIUCRXDNORS-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc2ccccc2c1 20152265 HMYXQCFMLISWJW-UHFFFAOYSA-N 432.501 4.728 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c1 20457525 MABDAHRXAHXMRK-UHFFFAOYSA-N 446.931 4.827 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2Cl)C12CCCCC2 20723687 GRDJBMBFCDMAFG-OAQYLSRUSA-N 426.944 4.867 0 40 IJAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(C)c(C)c1 21580051 OFMVVBSHFYENQP-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB S=c1[nH]ncn1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22111781 ODEYVKSHLDMLGW-UHFFFAOYSA-N 425.739 4.679 0 40 IJAB C[C@@H](NC(=O)Nc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182695 JMUYSAXUESGRJN-JPYJTQIMSA-N 438.572 4.961 0 40 IJAB CCc1cc2c(Sc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)ncnc2s1 24060633 BLSCGGLSYKVSBL-GFCCVEGCSA-N 428.562 4.747 0 40 IJAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)N(Cc1cccs1)Cc1cccs1)C2=O 24468703 PJNXCMCTLXPTMV-UHFFFAOYSA-N 438.574 4.723 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N[C@H]1CCN(Cc2ccccc2)C1 24924999 NKWHDUQKZIRZMP-SFHVURJKSA-N 444.362 4.972 0 40 IJAB COc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)c2ccccn2)cc1OC 27662007 XPQQXQLZEQBQNB-UHFFFAOYSA-N 426.900 4.673 0 40 IJAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N1CCC(Cc2ccccc2)CC1 27793897 DWCWERRLMJXBAA-UHFFFAOYSA-N 426.310 4.650 0 40 IJAB CC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 30881160 AASIMTDAQSJBQC-HFMPRLQTSA-N 437.559 4.512 0 40 IJAB biogenic,in-vitro Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)c(C)c1 35290409 YJWCYJKZGNMPRM-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB Cc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1 35399942 YNBHFGHVUUBONE-UHFFFAOYSA-N 436.515 4.655 0 40 IJAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1N1CCN(c2cccc(C)c2)[C@H](C)C1 35828543 LYMYBYWUSHLSJM-LJQANCHMSA-N 426.568 4.686 0 40 IJAB CCn1ncc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4)c3n2)c1C 36617203 RTICBRMPKPXBDW-UHFFFAOYSA-N 445.470 4.962 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 38753911 JEHZALXKJFFNFT-QGZVFWFLSA-N 442.968 4.892 0 40 IJAB CC(=O)c1ccccc1OCCOC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12 40024901 KAXYWWXHVVLMPY-UHFFFAOYSA-N 434.423 4.776 0 40 IJAB CSc1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)c1 67292850 XFALARXOPKSZTL-QEQSUZCXSA-N 428.941 4.949 0 40 IJAB CCOC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(C)cn2)cc1 67296512 YKYDDTNNANQDNA-PNHLSOANSA-N 427.460 4.798 0 40 IJAB CCc1ncc(CN2CCC(c3cc(C(F)(F)F)n4nc(C(C)(C)C)cc4n3)CC2)cn1 72341090 KFHNKOIKMQHEAN-UHFFFAOYSA-N 446.521 4.778 0 40 IJAB CC(C)[S@](=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F 72482092 USQPXRQLUWVIAC-WJOKGBTCSA-N 440.475 4.618 0 40 IJAB COc1ccccc1CNC(=O)c1cc2c(c3ccccc3n2C(C)C)n1-c1ncccn1 96062682 JWHUNSAYFJNROD-UHFFFAOYSA-N 439.519 4.895 0 40 IJAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCC(S(=O)(=O)c2ccccc2)CC1 96372246 XHRIPTMUMHGQQK-UHFFFAOYSA-N 446.528 4.573 0 40 IJAB COc1ccc(-c2c(C)nn3c4c(cnc23)[C@H]2CC[C@H](C4)N2Cc2ccccc2)cc1OC 100142693 MXBCXFYGXYXIQK-IFMALSPDSA-N 440.547 4.984 0 40 IJAB CC[C@@H](C)N1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 101470369 LQKZKLFCIIATAJ-IQGNASQBSA-N 448.950 4.597 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(F)c4)[C@H]3C2=O)cc1 102764074 WMNHFELYSHGHNV-TZRRMPRUSA-N 446.478 4.666 0 40 IJAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 103716402 LUSDSPUYBUGAGH-LBPRGKRZSA-N 426.822 4.749 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 223177175 SPTXYJHYCZZQHC-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223282469 KAHDETPWLKRATO-GOSISDBHSA-N 427.759 4.743 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1C 223432338 UYAICYUAVQKGEW-FQEVSTJZSA-N 428.598 4.586 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccccc2)cc1 223741445 BSNHZBRGUVRMNM-UHFFFAOYSA-N 446.613 4.612 0 40 IJAB CCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223814351 YUSUDMZJCUKFPV-UWJYYQICSA-N 445.401 4.714 0 40 IJAB CSc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)C(C)C 224549061 YOYGCZKRDKGTMH-UHFFFAOYSA-N 446.638 4.646 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 224594315 BPPCZAVABVINOG-HSZRJFAPSA-N 426.626 4.808 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccccc1Cl 224671997 WSGWQXMGYRHYKL-UHFFFAOYSA-N 434.989 4.616 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224975543 AOOAGABUIUZRBE-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2CC)cc1C 225172478 GXQFWALAHUPXKR-GOTSBHOMSA-N 433.581 4.737 0 40 IJAB O=C(Nc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225543822 OBTNMYYCOZXLKT-SFHVURJKSA-N 428.941 4.533 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 225650676 DPFGGHXLYYVYBN-CQSZACIVSA-N 425.331 4.617 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(N3CCCC3=O)c(C)c1)CC(C)(C)O2 225684204 GHZYCRZUJWYHQM-IBGZPJMESA-N 439.581 4.719 0 40 IJAB COc1ccccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257267893 MJHOFJQHXHQLRM-GOSISDBHSA-N 440.927 4.712 0 40 IJAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2cccc(F)c2)C1)N1CCCCC1 257278788 ODRHCBLPCAIIOD-AREMUKBSSA-N 438.543 4.530 0 40 IJAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C)cc(C)c2OCC(=O)O)C1 257319169 VRBKFSIBNKSHMI-IMSXRSKXSA-N 445.943 4.908 0 40 IJAB Cn1cncc1-c1cccc([C@H]2CCCN2C(=O)c2ccc(Cc3ccccc3F)nc2)n1 257321902 WDTNIDHHMCCSCL-XMMPIXPASA-N 441.510 4.584 0 40 IJAB COc1ccc(NC(=O)COc2ccc(CNc3ccccc3Cl)cc2OC)cc1 408558013 RKWNVCLJAMMFEQ-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCCCC1 408574888 MIJRKWVZXMWWCW-UHFFFAOYSA-N 447.398 4.947 0 40 IJAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)[nH]c4ccccc34)C(=O)O)o2)c1 408631822 GPXCKKVANQYQSO-ODLFYWEKSA-N 437.477 4.761 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(F)cc1 409237392 IKTJMNIAHXDNLE-LPYMAVHISA-N 446.478 4.815 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCO2)c1 884914 JUJRLNVFCJEECV-JOCHJYFZSA-N 435.593 4.831 0 40 IJAB Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359035 DNNSHGMTPDSAKQ-UHFFFAOYSA-N 431.923 4.770 0 40 IJAB Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CC(C)(C)SC4)cc1 1834829 UVKVMYYTLNIVPP-UHFFFAOYSA-N 432.592 4.500 0 40 IJAB O=C(Nc1cc2cc(Br)cc(Br)c2oc1=O)c1ccccc1F 3271977 HCMUJINOWOXKEX-UHFFFAOYSA-N 441.050 4.709 0 40 IJAB COc1cc2c(cc1NC(=O)COC(=O)CCCOc1ccccc1)oc1ccccc12 3281125 ZPQCJFTXGWBOHK-UHFFFAOYSA-N 433.460 4.936 0 40 IJAB COc1ccc(O[C@H](C(=O)O[C@H]2C(=O)N(c3ccccc3)CC2(C)C)c2ccccc2)cc1 8411934 ZLLKQFMSZOXQPQ-ZEQRLZLVSA-N 445.515 4.800 0 40 IJAB COc1ccccc1CCNC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O 8613024 DFBHWHNRNSTJJK-UHFFFAOYSA-N 433.504 4.683 0 40 IJAB O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1)N1CCOCC1 8773036 IRKIHPNDZGZDBJ-UHFFFAOYSA-N 436.726 4.972 0 40 IJAB Cc1c(CCC(=O)NCc2cccnc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8791393 QHOYNLWHNVFITB-UHFFFAOYSA-N 430.504 4.679 0 40 IJAB biogenic Cc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2)c2ccccc2n1Cc1ccccc1 8808527 HNBKUGRGJBRPFP-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)c1 8871394 ZPGLMURYJZCMPI-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCc4c(C)noc4C)nc3c2)cc1 9126914 SXINYJXFXUIGMO-UHFFFAOYSA-N 445.522 4.534 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2 9239403 OZYKHIBPMWUWLY-VQTJNVASSA-N 441.988 4.899 0 40 IJAB CCc1ccc(-c2nc(CC(=O)NCc3ccc(OC(F)F)c(OC)c3)cs2)cc1 9254521 RDOUFYCHJZHCLS-UHFFFAOYSA-N 432.492 4.841 0 40 IJAB C[C@@H]1CCC[C@H](NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)[C@@H]1C 9284552 WTLMTPUQLRATSR-QINHECLXSA-N 439.556 4.558 0 40 IJAB Cc1cccc2cc(CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c12 9450579 UVMYPQKZGKCJAA-UHFFFAOYSA-N 438.936 4.885 0 40 IJAB CSCC[C@H](NC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C)c1nc2ccccc2[nH]1 9467813 LWLGGWQRHIPYFS-FQEVSTJZSA-N 448.596 4.990 0 40 IJAB O=C(Nc1ncc(Cc2ccccc2)s1)c1cc2c(cc1Br)OCCO2 9668238 FPIHLFGJSHYXQX-UHFFFAOYSA-N 431.311 4.520 0 40 IJAB Brc1cc2c(cc1CSc1nnc(C3CC3)n1-c1ccccc1)OCCO2 9672704 DMGQKJPYMUPGRE-UHFFFAOYSA-N 444.354 4.971 0 40 IJAB COc1cccc(-c2nnc(S[C@H](C)C(=O)N(C)c3ccccc3)n2Cc2ccco2)c1 9790753 VAZYKXLSJNFCIF-QGZVFWFLSA-N 448.548 4.739 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(NC[C@H]3CCCO3)s2)cs1 9846631 ITYCEPYACXZDOT-MRXNPFEDSA-N 447.611 4.562 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)cc1Cl 9907117 VMDBZMBEEMMNMJ-SFHVURJKSA-N 430.295 4.521 0 40 IJAB COc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)COc3ccccc3)n2)cc1 10076661 BKIJECULORECGY-UHFFFAOYSA-N 448.910 4.938 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)sc(C(C)=O)c1C 11915935 BFBGOLXNUPNHSM-UHFFFAOYSA-N 432.885 4.997 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)C1CCCCC1 12620231 ZAQLJAQLEJPYOL-UHFFFAOYSA-N 437.359 4.769 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12933264 BPAIDGGCJXDXDV-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CCc1ccc(-c2nc(C(=O)Nn3cnc4scc(-c5ccco5)c4c3=O)cs2)cc1 12983303 XEUCVACXCSRJKK-UHFFFAOYSA-N 448.529 4.788 0 40 IJAB Cc1ccc2c(c1)C(=O)C[C@H]([C@H]1CCCN(C(=O)c3ccc(Cc4c(C)noc4C)o3)C1)O2 13227508 LFPCSCJBSKYSGV-AVRWGWEMSA-N 448.519 4.670 0 40 IJAB COc1cccc(NC(=O)CN(C)[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1 14914218 ACNQRDOOWXYEDA-RUZDIDTESA-N 427.504 4.671 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)c1C 15661344 QPBCHRFAQYXDMJ-AREMUKBSSA-N 440.543 4.720 0 40 IJAB CC(=O)c1cccc(-n2c3c(c(S[C@H](N)c4cccc5ccccc45)nc2=O)CCC3)c1 15840539 VLZFZRPYJPLUDK-DEOSSOPVSA-N 441.556 4.827 0 40 IJAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc(=O)[nH]c2ccccc12 16050118 GVBPJPGCWBOJHS-UHFFFAOYSA-N 428.469 4.514 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cccc(C)c2)cc1 16309964 ZYYVEUSNQIPKRL-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 16828993 BNROKHHNDMLYFJ-KRWDZBQOSA-N 443.503 4.835 0 40 IJAB COCc1c(C(=O)OCC(=O)c2cc(C)n([C@@H](C)COC)c2C)sc2cccc(F)c12 17938184 FRRGAUMSNJJOSG-AWEZNQCLSA-N 447.528 4.852 0 40 IJAB Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 18210247 RYHWSKDNIQVBKD-KXBFYZLASA-N 444.413 4.833 0 40 IJAB aggregator CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)CCc4ccncc4)C3)noc2n1 19521953 PRURHMCEFCXTCG-OAHLLOKOSA-N 432.446 4.538 0 40 IJAB COc1ccc(OC)c(C(=O)N2CCC[C@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1 19551038 QQVFQZGPPSSKMJ-ZDUSSCGKSA-N 433.430 4.619 0 40 IJAB COc1ccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(=O)c2ccccc2)cc1 19555448 FXZHMRSBGXIIEW-ZONZVBGPSA-N 444.550 4.965 0 40 IJAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)c2c(C(C)C)noc2C)c1 19690078 ZYTLZURFJCIOKN-HXUWFJFHSA-N 449.555 4.615 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCCN2CC1CCOCC1 19706194 LVYNUXCFOFISDZ-QHCPKHFHSA-N 440.632 4.598 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1sccc1C 19820423 LYWYBHGNJVGYKN-RTWAWAEBSA-N 445.544 4.722 0 40 IJAB Cc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 20039305 GQKKSYDEGHVPPV-QFIPXVFZSA-N 428.598 4.687 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20484276 JIOSFQJSKQWCNS-XMMPIXPASA-N 436.577 4.842 0 40 IJAB CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc(Cl)c1OCC 22111139 VWUDYDYUIMAPOE-UHFFFAOYSA-N 434.949 4.811 0 40 IJAB Cc1ccccc1-n1ncc(C(=O)Nc2cccc(I)c2)c1C1CC1 29753522 MIDAHCZTCNVUGD-UHFFFAOYSA-N 443.288 4.915 0 40 IJAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4cc(F)ccc24)CC3)cc1 31816042 DIHRHVSXHMRTDR-NRFANRHFSA-N 437.496 4.623 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44843330 FCPZVOQSPLZROB-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 44900451 QLQNUNICQXTDLH-XXBNENTESA-N 432.520 4.545 0 40 IJAB O=C(Nc1ccc(I)cc1)c1cc(C2CC2)nn1-c1ccccc1 58358271 JJWRXPQUBYNOHZ-UHFFFAOYSA-N 429.261 4.607 0 40 IJAB S=C(NCCc1ccccc1)N1N=C(c2ccsc2)C[C@H]1c1ccc2nccnc2c1 69382937 OIDYGQRABVJFOU-QHCPKHFHSA-N 443.601 4.960 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)CC2)cc1 71861950 FBHKSVHADOYOEF-LJQANCHMSA-N 442.625 4.571 0 40 IJAB Cc1cc(C)n(CCCC(=O)N2CCC(c3onc4c3C[C@H](C(C)(C)C)CC4)CC2)n1 72392429 QMCVOTQIEOPTLB-HXUWFJFHSA-N 426.605 4.825 0 40 IJAB COc1cc(COCC2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc(OC)c1 77099659 CFXJQOKQWASAPL-UHFFFAOYSA-N 427.585 4.675 0 40 IJAB CCc1cccc(C)c1N(C(=O)Cn1c(CN2CCCC2)nc2ccccc21)[C@@H](C)COC 82086951 ZYQVCWRAAKFJGU-NRFANRHFSA-N 448.611 4.571 0 40 IJAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H]1CCCc2c1[nH]c1ccccc21 96231029 IBPGSXROFBORBX-HSZRJFAPSA-N 442.515 4.726 0 40 IJAB CC(C)c1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1 98211483 VITSBQAAYAHOIN-UHFFFAOYSA-N 430.464 4.696 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 220005289 QHRCRHKZRCKYLM-UHFFFAOYSA-N 426.460 4.522 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220734097 PVBHNXSSAWMOLZ-FQEVSTJZSA-N 437.005 4.957 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1 222563773 PJTFZBJOTXBIHW-NFBKMPQASA-N 426.626 4.684 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1 223067126 IKXDHRWQRYVJNB-MSOLQXFVSA-N 430.976 4.613 0 40 IJAB O=C(COc1cccc2c1CCCC2)Nc1ccccc1C(=O)NCCc1ccccc1 223184841 UGTARQQTGVYDJF-UHFFFAOYSA-N 428.532 4.555 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1-c1nccs1 223847220 UZMBMSVCLTXEKY-NHCUHLMSSA-N 447.589 4.828 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1-c1cccnc1 223848387 GYRJRPWTUKMDRI-ZEQRLZLVSA-N 441.560 4.767 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2Cl)cc1 223961116 QYLWXCJDTFDTQY-KRWDZBQOSA-N 442.968 4.983 0 40 IJAB O=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224066899 QPZMZDWMJKSCGH-VPZZIHKRSA-N 439.364 4.713 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224077375 OMNZWGBTQAWNQO-SFHVURJKSA-N 433.017 4.763 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 224551895 KKYVAVVOCIJCCS-QHCPKHFHSA-N 442.987 4.757 0 40 IJAB COc1ccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224977630 QRCOULVJJAADFU-GOSISDBHSA-N 442.987 4.757 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225483989 FRZXNNIQDWJZIO-PGRDOPGGSA-N 430.589 4.781 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 225643055 OTMYKZWELVKHSB-AVRDEDQJSA-N 430.589 4.948 0 40 IJAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1 257300927 RWGMYOXSBWKCHH-OAQYLSRUSA-N 439.519 4.534 0 40 IJAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccccc3)n2)C1 260712542 ITKLKFHPVVNFDN-RTBURBONSA-N 438.645 4.578 0 40 IJAB COc1ccc(CNC(=O)c2ccccc2NC(=O)c2cccc(Br)c2)cc1 302768520 UVLVMRWDARWNKL-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB Cc1ccsc1CN1C[C@@H](c2nccs2)[C@]2(CCN(Cc3cccs3)C2=O)C1 306139018 SNFONVYIHNNJMH-UWJYYQICSA-N 429.636 4.593 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cccc3C(C)C)C2)cc1 408558880 UHHKSHPRUZAEMC-IBGZPJMESA-N 444.597 4.557 0 40 IJAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(O)c(Br)c3)S2)cc1 408775946 KSQYQVQVSSTGKY-IDGGIGOKSA-N 439.762 4.970 0 40 IJAB COCCN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2)C1=O 409217103 RQYOWYDEZKVLOA-LDADJPATSA-N 433.913 4.610 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc(OC)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409346737 PKZLVDLTLSUQPY-LDBYXDLTSA-N 426.479 4.539 0 40 IJAB COc1ccccc1[C@H]1C2=C(CN(C(C)=O)C2=O)Nc2cccc3c2c1cn3CC(C)C 524730259 BJRNNIYPTKTMOF-HSZRJFAPSA-N 429.520 4.506 0 40 IJAB biogenic O=C(O)C[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2ccccc2C1 685939369 MFZJLZMMDFLTTR-HHHXNRCGSA-N 427.500 4.928 0 40 IJAB Cc1c(Br)ccc2[nH]c(C(=O)N[C@@H](C)c3cccc(N4CCOC4=O)c3)cc12 1586397023 HPERNJFPMDOZLW-ZDUSSCGKSA-N 442.313 4.686 0 40 IJAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 1011854 GYOIZNGUNQHUGV-WQRHYEAKSA-N 447.896 4.531 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccc(F)cc1 1320601 BDTLTPVDYRCJFJ-QHCPKHFHSA-N 427.834 4.626 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N(C(=O)c1cnccn1)c1ccccc1 1333229 DXWPLXBGIJRPGD-HSZRJFAPSA-N 426.451 4.643 0 40 IJAB C[C@](O)(CSc1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 1388625 TXWPYTALJQAOHG-INIZCTEOSA-N 434.277 4.950 0 40 IJAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)cc2)cc1OC 1443363 QSMMWWUBJKPDMB-SANMLTNESA-N 447.531 4.817 0 40 IJAB Cc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)ccc12 2096384 ASGRJLVJPJQWCP-UHFFFAOYSA-N 437.492 4.802 0 40 IJAB biogenic COc1ccc(OC)c(NC(=O)COc2ncnc3scc(-c4ccc(C)cc4)c23)c1 3366009 IHRGWFJDCSLCCA-UHFFFAOYSA-N 435.505 4.701 0 40 IJAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21 4123133 TXDIHJHMEZHTNS-NDEPHWFRSA-N 436.511 4.793 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@H](c3ccccc3)c3cccs3)o2)cc1 8718620 PIFZUPAPRHCUHE-HXUWFJFHSA-N 437.546 4.805 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCCC2)cc1OC 9282057 OQXPGBHOXYXVTN-UHFFFAOYSA-N 434.536 4.829 0 40 IJAB COc1cc(S(=O)(=O)Nc2ccccc2Oc2ccc(C)cc2)ccc1NC(C)=O 9349009 MZSWMBVSNYRHGC-UHFFFAOYSA-N 426.494 4.555 0 40 IJAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 9379875 HWHTUVTUZCLXEG-QHCPKHFHSA-N 444.535 4.656 0 40 IJAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3)C2)cc1 9382172 AYMUROKYWKVTKD-HXUWFJFHSA-N 439.562 4.501 0 40 IJAB COCCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(Cl)cc1 9507602 PIQSTMFJKYWXOU-UHFFFAOYSA-N 430.961 4.674 0 40 IJAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)ccc2n1-c1ccccc1 9562617 BTPZFCTVLOWXPU-UHFFFAOYSA-N 439.393 4.547 0 40 IJAB Cc1ccc(F)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9663874 VCFFBMBIBUPITA-UHFFFAOYSA-N 444.915 4.791 0 40 IJAB O=C(Nc1ccccc1N1CCCC1=O)c1cn(-c2ccccc2)nc1-c1cccs1 9766053 MEKPLIHEZHJFDB-UHFFFAOYSA-N 428.517 4.980 0 40 IJAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9870007 VXPRDKDHENQUPM-RUZDIDTESA-N 437.499 4.599 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc(OC)c2)cc1 10060280 SRSAVJRSYQEHDA-DNQXCXABSA-N 440.503 4.677 0 40 IJAB Cc1ccc(-c2nc(C)c(C(=O)N[C@@H](CSCc3ccccc3)C(=O)O)s2)cc1 12322792 APUWXMGJJWYVLX-SFHVURJKSA-N 426.563 4.543 0 40 IJAB Cc1nc(-c2cccc(NCc3cc(=O)n4cc(Br)ccc4n3)c2)cs1 12557340 JCDKGADYPOADAT-UHFFFAOYSA-N 427.327 4.501 0 40 IJAB Cc1c(NC(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C 12581170 GEPVLIKAGCTPPL-UHFFFAOYSA-N 436.364 4.663 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)N(C)Cc4cccc(F)c4)c(=O)c23)cc1 12776533 WVWMQQRZWSYFMN-UHFFFAOYSA-N 435.524 4.621 0 40 IJAB COc1cc(NC(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)cc(OC)c1OC 12831325 XSRJXJPQHGQHCD-UHFFFAOYSA-N 439.493 4.846 0 40 IJAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@@H](c1ccccc1)c1cccs1 13164898 BZGCKIVKAUHLJM-CPJSRVTESA-N 434.561 4.562 0 40 IJAB CCN(c1ccc(C(=O)N(C)c2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1 13675289 XNCCFQMMBHJCGA-UHFFFAOYSA-N 440.590 4.900 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccccc3)CC2)cc1 14291204 UTWKEKCIHJATDZ-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC(=O)Nc1ccc2ccccc2c1 15056434 NMFWJQFIUJWVAV-MTJSOVHGSA-N 448.500 4.580 0 40 IJAB CCOc1ccc(NC(=O)c2cc(Br)cc(Br)c2OC)cc1 17096274 DRTYDXYUVSJPQY-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(Cl)cc1)c1ccc(F)cc1 17207917 SNBBSSYHMBTBJS-UHFFFAOYSA-N 442.903 4.835 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)Cc2ccccc2)CC1 19700067 ITGLWWHHMNFDJE-UHFFFAOYSA-N 444.550 4.633 0 40 IJAB CCCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1 20633375 VVSMWCMAAPJCHO-QHCPKHFHSA-N 435.524 4.694 0 40 IJAB COc1ccccc1[C@@H]1CC(=O)c2c(C)nc(Nc3nc(C)c4ccccc4n3)nc2C1 20634888 RDKLBYPFDPNCEU-INIZCTEOSA-N 425.492 4.702 0 40 IJAB COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc1 21882583 BHUBAKCDHJBRAY-CQSZACIVSA-N 439.581 4.716 0 40 IJAB Oc1ccc(N2CCN(Cc3nc4cc(Cl)ccc4n3Cc3ccccc3)CC2)cc1 22358132 GMRNMCQQXZYLCM-UHFFFAOYSA-N 432.955 4.766 0 40 IJAB CCc1nc(SC[C@@H](O)COc2ccccc2F)nc(N)c1-c1ccc(Cl)cc1 24843834 WDQKLJCWAMCIHC-HNNXBMFYSA-N 433.936 4.613 0 40 IJAB O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCO[C@H](c2ccccc2)C1 27914569 FHXXBITYJHIXBG-SFHVURJKSA-N 435.833 4.758 0 40 IJAB COc1ccc(C(=O)Nc2ccc(-n3nc(C)c(Br)c3C)cc2)c(OC)c1 27924697 SQDXVRUBNCITEU-UHFFFAOYSA-N 430.302 4.521 0 40 IJAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c(Cl)c1 30849896 YZXYRNBBQURWCL-UHFFFAOYSA-N 438.716 4.633 0 40 IJAB C[C@@H]1CN(Cc2ccc(CNC(=O)CCCc3ncc(-c4ccccc4)o3)cc2)C[C@@H](C)O1 32665573 QNSHPODDWILZKK-NHCUHLMSSA-N 447.579 4.590 0 40 IJAB COc1cccc(C2=NN(C(=O)c3cccc(F)c3)[C@@H](c3ccc4nccnc4c3)C2)c1 32936389 LHNYZRTWNQDVSB-XMMPIXPASA-N 426.451 4.769 0 40 IJAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC(=O)Nc2ccccc2-c2ccccc2)C1=O 40024995 SYMAOZUDDTYQHD-SANMLTNESA-N 445.494 4.679 0 40 IJAB CCN(C(=O)CSc1nnc(-c2ccc(Br)cc2)o1)c1cccc(C)c1 41077667 XQDUHYQIBXZWTK-UHFFFAOYSA-N 432.343 4.953 0 40 IJAB Cc1nc(-c2cccc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)c2)n[nH]1 59361333 QDQBFWRJJXBODN-UHFFFAOYSA-N 446.820 4.890 0 40 IJAB Cc1cc(NC(=O)N2CCC[C@H](CN(C)C(=O)OC(C)(C)C)C2)ccc1Br 65588680 KACPXJFQVCTQKS-OAHLLOKOSA-N 440.382 4.868 0 40 IJAB Cc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)o3)c2)cc1 67206628 GVZHDRPICAECQV-UHFFFAOYSA-N 445.544 4.987 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1NCc1cccc(C(F)(F)F)c1)N1CCOCC1 67288394 RBAHCRSRFBFAJZ-UHFFFAOYSA-N 449.860 4.992 0 40 IJAB CCOc1cc(CN2CCc3c([nH]c4ccc(OC)cc34)[C@H]2c2cccnc2)ccc1O 72342006 YWJGZHAGIQRRFC-AREMUKBSSA-N 429.520 4.824 0 40 IJAB O=C(NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)c1ccc(OC(F)(F)F)cc1 77200910 GEZDQNOJGOYOHT-UHFFFAOYSA-N 446.425 4.614 0 40 IJAB Cc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)N[C@H](C)c1nc3ccccc3n1C(C)C)CC2 84286960 BOMQBFUUDOITNM-UKRRQHHQSA-N 445.489 4.717 0 40 IJAB O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 89851162 WGHFIGVHVSZNEW-UHFFFAOYSA-N 432.998 4.575 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1[C@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 96099583 RGHGTNXRQMDKPK-HCGNOCCLSA-N 445.584 4.814 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994292 QQCSOEFRCFQUSB-QGOAFFKASA-N 425.370 4.589 0 40 IJAB CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)c(Cl)c1)CC2 104710291 GHJVXNLEGZOHKX-UVTDQMKNSA-N 441.314 4.931 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC 215269397 DHXPQNGZLVRINX-FBCYGCLPSA-N 447.896 4.713 0 40 IJAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1Cl 219686787 MZJYYAQHSCVOHU-LLVKDONJSA-N 426.694 4.685 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223229447 VVGLQRVMJJALAQ-VWLOTQADSA-N 432.539 4.901 0 40 IJAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)c(Cl)c1Cl 223686104 BPHUPYHHLIPSHW-UHFFFAOYSA-N 432.369 4.657 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cccc(C)c2C)cc1 223772154 HMWJOPPEEFAKTQ-UHFFFAOYSA-N 428.598 4.504 0 40 IJAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2cccc(Oc3ccccc3)c2)c1 223902096 HOHCLKLWGJQXKO-UHFFFAOYSA-N 445.924 4.740 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCc2ccccc2Cl)c1 224109565 CQPWHIQTELQGRJ-UHFFFAOYSA-N 442.968 4.528 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)cc1 224361848 FSYWOJWWHUPCCN-AREMUKBSSA-N 446.566 4.843 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 224536305 VIIZRJPUWDRQJM-KRWDZBQOSA-N 426.563 4.915 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1ccccc1 224908397 DCRDGKIWFQRKLO-UHFFFAOYSA-N 449.576 4.505 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1 224979435 KHECQVLOPJPQEZ-NRFANRHFSA-N 438.637 4.829 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1cccc(C(F)(F)F)c1 225062012 VCBQKPCYZSYMON-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccc4sncc4c3)ccc2N1S(=O)(=O)c1ccccc1 225849616 LCCSTITWXRBEQW-HNNXBMFYSA-N 449.557 4.689 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2c(C)cc(N)cc2Br)c(Br)c1 227145323 GJRYDIAHRQWVIG-UHFFFAOYSA-N 442.151 4.737 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)NC(C)C 408609333 SORVZHUDLSJVIN-UHFFFAOYSA-N 434.867 4.606 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccccc1Cl 408669076 WDHKVLYQLCMWAT-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)Nc1ccc(F)c(Cl)c1 409225914 SRZDWHSBATUTNS-CHHVJCJISA-N 443.258 4.947 0 40 IJAB O=C1N/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1Cc1ccccc1 409234945 BDUDQGFRRMBIES-HZHRSRAPSA-N 425.463 4.922 0 40 IJAB O=C(Nc1ccccc1Br)c1ccc(NS(=O)(=O)c2ccccc2)cc1 409380307 BUPABESLPKSWTH-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)NCC(C)(C)c3cccc(F)c3)C2)cc1 558889808 OVPSSWGCRWCGIN-LJQANCHMSA-N 440.563 4.655 0 40 IJAB Cc1cc(OC[C@]2(O)CCCN(C(=O)CCc3ccccc3F)CC2)cc(C)c1Cl 2037912279 IYNYKZIMXYQLPU-DEOSSOPVSA-N 433.951 4.851 0 40 IJAB Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1cccs1 667112 DXGOKGANQBLCQZ-UHFFFAOYSA-N 434.344 4.648 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1 687616 WVWHZUSDGUALLD-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB CC(=O)N[C@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 777973 DYBPUXNBXIEJES-SECBINFHSA-N 443.998 4.766 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)cc1 923643 IMXRNOQEBSPXIW-UHFFFAOYSA-N 429.549 4.622 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1018716 RFSYFPVBKHLXNY-HSZRJFAPSA-N 436.533 4.552 0 40 IJAB aggregator Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5ccncc5)n4)ccc32)cc1 1238173 OWYKVWXTJRAODZ-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB CCOc1nc(-c2cccc(OC)c2)ccc1-c1noc(-c2cc(OC)cc(OC)c2)n1 2414116 HABKMXKHHPPYPC-UHFFFAOYSA-N 433.464 4.890 0 40 IJAB C[C@@H](OC(=O)CCCc1nc2ccccc2s1)C(=O)Nc1ncc(Cl)cc1Cl 2653410 WVDCANRVNQHNAA-LLVKDONJSA-N 438.336 4.891 0 40 IJAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccccc1 2674964 OJEQABFKALYHPZ-JOCHJYFZSA-N 429.501 4.755 0 40 IJAB COc1ccc(-c2cc(-c3nnc(COC(=O)[C@@H]4C[C@@H]4C)o3)c3ccccc3n2)cc1OC 3387500 DMGFPNFNXGWPFK-WMLDXEAASA-N 445.475 4.668 0 40 IJAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)cc2)CC1=O 8738100 LZRAJLUVLCIBIN-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(SCc2ccc(F)cc2)n1 8854256 GCHHTBXYKBXSAH-UHFFFAOYSA-N 445.541 4.723 0 40 IJAB COc1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CCCC5)N3)cc2)cc1 8874809 KPLPTGSLPISCEZ-NRFANRHFSA-N 434.517 4.709 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3)c2c1 9228307 OIMBEEGFCHAIHU-UHFFFAOYSA-N 447.922 4.914 0 40 IJAB COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 9404353 WMDHQZJKZWTZEQ-QFIPXVFZSA-N 426.925 4.889 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2cccc(Br)c2)o1 9463888 UETXSZGDPLCZIL-CQSZACIVSA-N 446.370 4.729 0 40 IJAB O=C(Nc1nc(CN2CCCCC2)nc2ccccc12)c1ccc(OC(F)(F)F)cc1 9513172 SLIGIJDTEPYCQL-UHFFFAOYSA-N 430.430 4.767 0 40 IJAB Cn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1Cl 9601215 IUJYJKVIBVUWTJ-UHFFFAOYSA-N 441.969 4.990 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 9707402 XWAJNIGBSHVNAV-UHFFFAOYSA-N 441.512 4.648 0 40 IJAB C[C@H]1C[C@H](N(c2ccccc2)S(C)(=O)=O)c2ccccc2N1C(=O)c1ccc(F)cc1 10153330 HFOMTDYCRKAJQO-SBUREZEXSA-N 438.524 4.772 0 40 IJAB CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccccc2c1=O 11209014 UVLYGKBAEHNZML-UHFFFAOYSA-N 433.936 4.966 0 40 IJAB Cc1nc(Nc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)cc(OC(C)C)n1 12225687 ISCRFYUYYRZKAN-UHFFFAOYSA-N 430.464 4.675 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1CC 12623362 YBHVLKAECIMIOH-UHFFFAOYSA-N 434.627 4.825 0 40 IJAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1OC 12746939 VCQGZRGTXHVWRE-IENJSVCTSA-N 442.943 4.638 0 40 IJAB COc1ccc([C@@H](CNC(=O)CCCSc2nc3ccccc3s2)N(C)C)cc1 12789405 CAQFUSMQJUQPDY-LJQANCHMSA-N 429.611 4.596 0 40 IJAB O=C(c1cccc(I)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12974972 DCJQWVPQNYDXJL-CQSZACIVSA-N 448.329 4.921 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc2c(s1)CC[C@@H](C)C2 12991756 XBNWNCMIYGYDQC-GFCCVEGCSA-N 435.387 4.655 0 40 IJAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1ccc2c(c1)OCCO2 13131005 PIIWRVLZKFVWHZ-UHFFFAOYSA-N 435.530 4.860 0 40 IJAB Cc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCCN4C(=O)C3CCCC3)cs2)on1 13225920 LFQUKONQSZEZPC-UHFFFAOYSA-N 436.537 4.828 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@H]3CCCC[C@H]3C)c3ccccc3n2)cc1 14360519 BXQRSAZQOYHAEU-VGSWGCGISA-N 432.520 4.762 0 40 IJAB Cc1ccc2sc(N3CCN(C(=O)c4ccc(Br)s4)CC3)nc2c1C 15882467 WEEICYYUDWFBRQ-UHFFFAOYSA-N 436.400 4.700 0 40 IJAB Cc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C 18243956 LMEHFKMJWYTNJD-OALUTQOASA-N 425.912 4.898 0 40 IJAB Cc1cc2c(cc1C)[C@@H](O)CC1(CCN(C[C@@H](O)c3c(C)[nH]c4ccc(F)cc34)CC1)O2 19125107 IGEDSXKEPFPCRT-XZOQPEGZSA-N 438.543 4.616 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC2CCCC2)C1 19528514 VFPOFEQTLLUUKF-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB Cc1cc(C)n(CC(=O)N2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)n1 19573320 ZBCKPLNIVVHCIT-OAHLLOKOSA-N 449.477 4.585 0 40 IJAB Cc1nc([C@]2(O)CCCN(C3CCOCC3)CC2)sc1COc1ccc(Cl)cc1 19705355 VSZZNIVVOYXQMD-QFIPXVFZSA-N 437.005 4.536 0 40 IJAB O=C(COc1ccc(Cl)cc1)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22765997 NZJYXQZZYDIYMA-JOCHJYFZSA-N 426.969 4.696 0 40 IJAB CC(C)(C)c1ccc(OC[C@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1 22869364 CJUGRFOGUCESEY-GOSISDBHSA-N 434.561 4.862 0 40 IJAB Cc1oc(-c2ccccc2)nc1COC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C 23077606 CSPNRXUHMJFHAE-HXUWFJFHSA-N 426.900 4.801 0 40 IJAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2ccc(F)cc2)nc2ccccc12 24294267 ICQVANADSDDTRO-UHFFFAOYSA-N 448.523 4.582 0 40 IJAB COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)cc1OC 25337655 SQNRCCZRAYYJRF-QFIPXVFZSA-N 436.533 4.552 0 40 IJAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCN(C)CC3)c(C)c2cc1C 28287489 JZBZZVCICDRLKI-JOCHJYFZSA-N 439.987 4.730 0 40 IJAB Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2cccc(CN3CCCC3=O)c2)n1 32768179 PGSAWXQMYRLZNE-UHFFFAOYSA-N 430.533 4.975 0 40 IJAB O=C(CSc1nnc2c3c(-c4ccc(F)cc4)csc3ncn12)NCc1ccccc1 35289018 VTVFCMFRXYKQLJ-UHFFFAOYSA-N 449.536 4.554 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 35374639 QNWDUSMUDZYWSX-QTZVNIFKSA-N 426.541 4.505 0 40 IJAB CC1(C)CC(=O)C2(Cc3ccc(Cl)cc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)C1 35999480 AJVZIVMLCWYTSE-QFIPXVFZSA-N 436.983 4.532 0 40 IJAB CN(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc1 39753540 OZZMMJFCBZQNAV-UHFFFAOYSA-N 443.532 4.776 0 40 IJAB CC1CCN(c2nccnc2Oc2ccc(C(=O)N[C@@H]3CCc4ccccc43)cc2)CC1 49006028 XRIGHBRRNQATHD-HSZRJFAPSA-N 428.536 4.923 0 40 IJAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@H]1c1ccco1 58158652 VHSXQDDVLOLPIU-MOPGFXCFSA-N 446.532 4.997 0 40 IJAB C[C@@H](c1cccc(C(F)(F)F)c1)N(C1CC1)S(=O)(=O)c1c(Cl)nc2ccccn12 65504257 WUJQSVYEKKEPFF-LBPRGKRZSA-N 443.878 4.921 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cn2)CC1 72216430 WKCSXQBXCDDJTI-IBGZPJMESA-N 446.592 4.601 0 40 IJAB Cc1c(Cl)cccc1S(=O)(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1 90607152 YXDYAHLWEGDYPT-UHFFFAOYSA-N 430.961 4.501 0 40 IJAB CCCOc1c(Br)cc(C(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)cc1OC 95448284 YPHKHDFSAWOJEE-MRXNPFEDSA-N 436.350 4.564 0 40 IJAB O=C(Nc1ccccc1)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1C1=Cc2ccccc2OC1 96115498 QUSRTUXFOXMSAD-RDGATRHJSA-N 437.451 4.752 0 40 IJAB biogenic O=C(Oc1ccccc1-c1ccccc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 102518581 DZDDXYVZSNSMHC-QXVOXHNYSA-N 435.479 4.884 0 40 IJAB Cc1cc(C)nc(Nc2cccc(C(=O)Nc3ccc(I)cc3)c2)n1 170564651 JGRILSAQQIDEEG-UHFFFAOYSA-N 444.276 4.694 0 40 IJAB Cn1c(-c2cccc(Cl)c2)cnc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCCCCC1 199415253 QYZHPNJVQUDNFG-VQTJNVASSA-N 440.975 4.664 0 40 IJAB O=C(NCc1nc(-c2ccccc2Cl)no1)C1CCN(Cc2ccccc2Cl)CC1 219410629 FKTQEWHETNUVFN-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220544526 KORKWWUWQOVCMI-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 222559193 JQMNRCJXRPLRJM-KSFYIVLOSA-N 448.966 4.752 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 222606682 JNHGNFXYJKDIIR-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1C 223891575 LNNRUZDPLGZTTA-KRWDZBQOSA-N 436.533 4.996 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NCC(C)C)c1 224165291 YTMNQMBECPIPIV-HXUWFJFHSA-N 445.003 4.834 0 40 IJAB CN(c1ccc(C(=O)N2CCCCCC2)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224245445 HZXSXLVALCKJTE-UHFFFAOYSA-N 441.380 4.835 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSC2CCCCC2)cc1 224263070 CHACIWRNAUZLQO-PGMHBOJBSA-N 444.622 4.710 0 40 IJAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1C1CCCC1 225031870 MVULOEQZTFWOGT-PKTZIBPZSA-N 446.576 4.574 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225349726 GDKNRJZTJNDPHN-MOPGFXCFSA-N 428.598 4.509 0 40 IJAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCOCC4)cc3)CCCCC2)cc1 225542729 QRXVEVYBRYXDQY-UHFFFAOYSA-N 436.596 4.937 0 40 IJAB CC(C)c1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)C[C@@H](C)n3ccnc3)CC2)n1 257223149 DWCQBJDHGNZCQT-NJDAHSKKSA-N 446.599 4.900 0 40 IJAB CC(=O)NCCCCCC(=O)N1CCC2(CC1)CO[C@H]1c3ccccc3CC(C)(C)[C@@H]1C2 257293565 QQCWITNFTAQPFQ-NOZRDPDXSA-N 440.628 4.652 0 40 IJAB Cc1cc(Nc2ccc(F)cc2)cc([C@@H]2CCN(C(=O)c3ccc4c(c3)OCCO4)C2)n1 257296732 REEBEHFULKMXLU-GOSISDBHSA-N 433.483 4.674 0 40 IJAB COCc1cc(CN2CCC(c3cccc(Nc4cnccn4)n3)CC2)ccc1OC(C)C 257298271 RKZQCGOVOOQHCX-UHFFFAOYSA-N 447.583 4.928 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Br)cc1 408648748 ZCOKJVIRAFCOBI-JTQLQIEISA-N 447.112 4.705 0 40 IJAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 408702877 JIFCMCJZVXJIJR-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 409184261 VSJZLDHUUXIOPM-UHFFFAOYSA-N 431.469 4.928 0 40 IJAB CCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3ccco3)n2)cc1 575442781 ACJWVEWGWVEULA-UHFFFAOYSA-N 432.480 5.449 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)N[C@H](C)c1ccccc1 682900 AYOHVMYHPNGSTK-VXGBXAGGSA-N 427.136 4.856 0 40 IJAB CC[C@@H](C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Cl 848546 NBFSHPSKGWIUBC-SNVBAGLBSA-N 426.826 4.605 0 40 IJAB CC[C@H](C)OC(=O)[C@H](C)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O 958423 RHQUUHOWSSSNTQ-HOCLYGCPSA-N 441.553 4.538 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1 976617 SGJDGVOFKURGTJ-UHFFFAOYSA-N 442.544 4.927 0 40 IJAB O=C(/C=C/c1ccccc1)OC[C@@H]1[C@@H](COC(=O)/C=C/c2ccccc2)C1(Cl)Cl 1751493 OPEOMUGBUBKGGU-YZKIUJHNSA-N 431.315 4.920 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)C(C)C)nn32)cc1 2209268 JCCIPEXPRXLJRT-RBUKOAKNSA-N 425.920 4.681 0 40 IJAB COc1ccc(CN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 2363749 TUYHGVRWNAIGLM-QHCPKHFHSA-N 441.483 4.869 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(OC)ccc2OC)cc1 3222620 HHEKOQNTCPCBEA-UHFFFAOYSA-N 429.476 4.817 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(Nc2c(C)cccc2C)s1 3314526 DFINTNNCBHMKPN-UHFFFAOYSA-N 444.582 4.995 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccco4)n3CC(C)C)c2C)no1 3353421 NLSMRQHHHDXICO-UHFFFAOYSA-N 439.541 4.873 0 40 IJAB COc1cc(CN(C(=O)Nc2cccc(Cl)c2)c2ccccn2)cc(OC)c1OC 8586649 VNINBXTWLBHYLA-UHFFFAOYSA-N 427.888 5.000 0 40 IJAB Fc1ccccc1-n1cnnc1SCc1nnc(-c2ccccc2Br)o1 8710384 CZOWGQFQGUJMRC-UHFFFAOYSA-N 432.278 4.511 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1 8749809 UFNLRCJYNNRYJH-QZTJIDSGSA-N 433.479 4.788 0 40 IJAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]21 8817247 YYTZHEODKSUXLY-IBGZPJMESA-N 432.351 4.967 0 40 IJAB COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1OCc1ccccc1 9295563 XXEHLJSDCNFNNM-UHFFFAOYSA-N 437.293 4.940 0 40 IJAB Cc1c(CC(=O)N(C)CCc2ccccn2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9422659 FDRQDTQLCVWNQX-UHFFFAOYSA-N 432.520 4.784 0 40 IJAB CCc1ccc(OCc2nnc(S[C@@H]3C[C@H](C)OC3=O)n2[C@@H](C)c2ccccc2)cc1 9448122 CJVCLAWJWVRISO-XGHQBKJUSA-N 437.565 4.825 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccco4)nc13)O2 9487713 VLTSJWQGBQIPLF-IBGZPJMESA-N 436.431 4.757 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)c2C)no1 9814122 YAQLYXDPCYCPGB-OUKQBFOZSA-N 443.551 4.865 0 40 IJAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1ccccc1 9834193 CRFALYCBRNSVHI-UHFFFAOYSA-N 427.485 4.863 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9871336 NLLVGJGSVSRMTA-OAHLLOKOSA-N 439.610 4.598 0 40 IJAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc2c(c1)OCO2 10003933 UAOIEOCUJAEMKS-UHFFFAOYSA-N 433.514 4.819 0 40 IJAB CN(Cc1ccccc1)C(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10332921 NPVZPELHBBSLLR-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11002545 JSUUEQLNZSMLJI-UHFFFAOYSA-N 440.952 4.629 0 40 IJAB CC(C)c1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)c2ccc(Cl)cc2Cl)n1 12126121 LDCQFEADEUOTPZ-UHFFFAOYSA-N 432.311 4.516 0 40 IJAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccccn2)N(CCc2c[nH]c4ccccc24)C3=O)cc1 12323745 LRCCZZCKSMESOW-SANMLTNESA-N 449.514 4.750 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)CN(C)CC(=O)Nc3ccccc3Cl)n2)c1 12814198 NDKKOKVIBKVPMJ-UHFFFAOYSA-N 442.972 4.589 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(OC(F)(F)F)c2)nnc1-c1cccs1 12872245 KTTITVXXHKIVON-UHFFFAOYSA-N 428.461 4.656 0 40 IJAB CC1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3F)n2Cc2ccccc2)CC1 13028161 MZLBVLMQYIEVAK-GOSISDBHSA-N 438.572 4.872 0 40 IJAB Cc1ccc2c(Cl)c(C(=O)N(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)sc2c1 13513463 AGEOPUGSIMDHCA-ZDUSSCGKSA-N 440.011 4.754 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3ncoc3-c3ccc4ccccc4c3)cc2)CC1 13565455 OVOCDEHYUPQCLQ-UHFFFAOYSA-N 426.520 4.889 0 40 IJAB COc1ccc2nc(-c3ccc(F)c(NC(=O)Nc4cc(Cl)ccc4OC)c3)cn2n1 13711221 BBPGXCJKVMQVNE-UHFFFAOYSA-N 441.850 4.850 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 13856486 KQBMJCOIXGFHFI-SANMLTNESA-N 446.572 4.742 0 40 IJAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Cc2c(C)n[nH]c2C)cc1 14269300 BCNKBUMUXJGULK-UHFFFAOYSA-N 444.560 4.906 0 40 IJAB COc1ccc(NC(=O)CSC2=NC(c3ccccc3)=NCN2c2ccc(F)cc2)cc1 15860605 VHQWBJSFHXPORA-UHFFFAOYSA-N 448.523 4.787 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 16479575 VTJGMFBBHBMCFE-UHFFFAOYSA-N 448.466 4.535 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(Cl)c(Cl)c1)N(CCO)C3=O 16806468 UUOQMAFIRZFCBC-KRWDZBQOSA-N 438.694 4.599 0 40 IJAB COc1ccc(CN2CC[C@@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)cc1 19449534 KGJVUIABYWORTO-NDEPHWFRSA-N 443.591 4.717 0 40 IJAB Cc1cc(C)n(CCCC(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)n1 19574051 JCDHKFODFRECNY-INIZCTEOSA-N 449.477 4.550 0 40 IJAB O=C(CC1CCCC1)N1CCC[C@@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 19742793 PNQMRAKRBSEQFO-LJQANCHMSA-N 435.547 4.995 0 40 IJAB CCOc1ccc([C@@H]2C(C(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)=C(C)Nc3ncnn32)cc1 20134109 STFDJZNEOSYWML-JNHGLSHCSA-N 438.572 4.970 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3nc4c(s3)CN(C)CC4)c3cnn(C(C)C)c3n2)cc1 22086396 OFRXUDYAZIBFAW-UHFFFAOYSA-N 446.580 4.684 0 40 IJAB COC(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(OC)ccc(C)c2s1 22855254 LVTILUKUQAGPSY-UHFFFAOYSA-N 447.516 4.642 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Oc2ccccc2Br)cc1 23042815 HYGPUSJTGDCJME-HOTGVXAUSA-N 446.341 4.837 0 40 IJAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cc1 23982817 SRKXUTBUIRRJTN-FQEVSTJZSA-N 447.560 4.668 0 40 IJAB COc1ccccc1N(Cc1cc(F)cc2cccnc12)S(=O)(=O)c1cccs1 31607875 AXIQJOGCWRCMAA-UHFFFAOYSA-N 428.510 4.840 0 40 IJAB Cc1ccc(-c2noc(COc3ccccc3C(=O)NCc3cc(F)cc(F)c3)n2)cc1 32579132 UNJPACYZSVPPQO-UHFFFAOYSA-N 435.430 4.832 0 40 IJAB O=C(Nc1ccnc2ccc(Cl)cc12)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 32605009 DUKXNJRTWNWWMK-UHFFFAOYSA-N 427.847 4.941 0 40 IJAB Cc1ncc(NC(=O)C(=O)c2c[nH]c3ccccc23)n1-c1nc(-c2ccc(F)cc2)cs1 32615866 YNWKBOPHUVUCPH-UHFFFAOYSA-N 445.479 4.746 0 40 IJAB COc1cccc(-c2noc(CS[C@@H](C)C(=O)Nc3ccc(OC)c(Cl)c3)n2)c1 32779087 LPRXAHPRHHCFIX-LBPRGKRZSA-N 433.917 4.668 0 40 IJAB O=C(COc1ccc(Nc2ccccc2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 32987971 SKCUFBBUEUIUQQ-QHCPKHFHSA-N 430.504 4.944 0 40 IJAB S=C(c1cc(Br)ccc1OCc1ccc(Cl)cc1)N1CCOCC1 33663758 DIPCMRVNLAYTDZ-UHFFFAOYSA-N 426.763 4.689 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1ccc(-c2nc(-c3ccccc3)no2)cn1 49405480 RNFILECOGKAUSJ-UHFFFAOYSA-N 432.505 4.846 0 40 IJAB C[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 57486980 QSPOAODDJZPJEB-CQSZACIVSA-N 434.418 4.505 0 40 IJAB Cc1nc2c(C)cccn2c1CN1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(F)c1 72376641 UJXORUBYERJTMK-JOCHJYFZSA-N 444.558 4.950 0 40 IJAB O=C(Nc1ccccc1SC1CCCC1)c1cnc2ccc(Br)cn2c1=O 84506865 NVXNELZZXGWCTO-UHFFFAOYSA-N 444.354 4.744 0 40 IJAB Cc1cc(OCC(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)c2c3c(c(=O)oc2c1)CCC3 96230671 GDUSVJZVUHLULS-NRFANRHFSA-N 442.515 4.644 0 40 IJAB C[C@H](NC(=O)CSc1ccccc1C(=O)NCc1cccs1)[C@H]1C[C@H]2CC[C@H]1C2 102422003 NKWVOXKKYKIWCH-OGNFBWPZSA-N 428.623 4.711 0 40 IJAB ClC1(Cl)C2(Cl)[C@]3(Cl)C4(Cl)C5[C@]3(Cl)C1(Cl)[C@]5(Cl)[C@@]42Cl 104078593 OGEQIWGKGWHXGM-GMEPMMAASA-N 428.184 4.688 0 40 IJAB C[C@@H](c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1-c1ccccc1)N1CCCCC1 104251407 KDLVVMZJYHYMDN-DYXWJJEUSA-N 441.645 4.601 0 40 IJAB C[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104666462 OGWZQSXPPHWIDR-NSOKGPEJSA-N 432.520 4.981 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 107820145 YSYRREQTEYGKCR-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118915676 DFWCSGAJNBBVMR-SAIIVDBYSA-N 446.628 4.891 0 40 IJAB in-vitro C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118930178 WOJKRRDDERNLBU-QBODMNBRSA-N 430.629 4.973 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 138508577 SAZWKTZYGICCIA-KDURUIRLSA-N 429.303 4.502 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220259466 OQATWGQGRZSDPH-AUUYWEPGSA-N 443.396 4.724 0 40 IJAB COc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1Cl 222544797 RNFROAGHTIFNEL-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 222599560 OFOLDJZQCSYFOW-RDGATRHJSA-N 438.612 4.919 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222643149 UMHVZSUGLYWZNQ-QHCPKHFHSA-N 442.575 4.834 0 40 IJAB CCc1ccc2oc(C(=O)Nc3cccc(CS(=O)(=O)NCC(C)C)c3)c(C)c2c1 223231367 NXRULBPUXZWKFE-UHFFFAOYSA-N 428.554 4.631 0 40 IJAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)c(Cl)cc21 223364458 IAIOKAKDCWKPMS-UHFFFAOYSA-N 444.896 4.861 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccccc3OC(C)C)c2)cc1 224263935 AGTNIDJBUFSYOT-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 224645991 QKEVQSLADUBRMI-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 224646381 ZDAWINGKAMQRRS-MRXNPFEDSA-N 436.980 4.903 0 40 IJAB Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2 225488594 KMMJMHHTTADJKY-INIZCTEOSA-N 435.402 4.657 0 40 IJAB biogenic,in-vitro CCOC(=O)c1cc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)ccc1Cl 225885217 LWRASCURXYHVGT-UHFFFAOYSA-N 425.934 4.758 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)N(C)C)CCN(C(=O)c3cccnc3)CC2)c1 257218124 DBYSHWIMSRWTPI-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB CC(C)c1nc2ccccc2n1CC(=O)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 257240146 HSEZCQUDXAYJTE-AREMUKBSSA-N 446.551 4.568 0 40 IJAB O=C1Nc2ccccc2S[C@H]1CCN1CCC([C@H]2C(=O)Nc3cc(Cl)ccc32)CC1 1615059298 ZPMOFYSAFRSCPE-LEWJYISDSA-N 441.984 4.591 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 790170 AEDKUKOAXXJLOY-UHFFFAOYSA-N 448.310 4.992 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)c1cnccn1)c1ccccc1F 883448 UZXYOKMIFNTXNB-NRFANRHFSA-N 438.528 4.514 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccnc3)n2)cc1 920518 UCVJRJQQUATCIS-UHFFFAOYSA-N 434.443 4.687 0 40 IJAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(I)cn1 1311438 YCADXBRBMBEPPY-GORDUTHDSA-N 449.075 4.654 0 40 IJAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O 2099346 ZPCKPGQHIZGUAT-XUZZJYLKSA-N 435.955 4.696 0 40 IJAB biogenic Cc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc12 2149667 UCOIVOZAVXMWFW-XMMPIXPASA-N 443.455 4.675 0 40 IJAB biogenic CCOC(=O)c1ccc(N[C@@H](c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2270703 XQAMWVABHLSOCJ-VWLOTQADSA-N 441.531 4.863 0 40 IJAB CCc1cccc(-n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)c1 2420648 GISHPYQTHFKPMF-UHFFFAOYSA-N 442.544 4.860 0 40 IJAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2cccnc2)n1-c1ccccc1F 2642589 BKPCKFVHGUGWMO-UHFFFAOYSA-N 434.496 4.972 0 40 IJAB CCCCCCn1nc(C(=O)OCC(=O)Nc2ccccc2C(C)C)c2ccccc2c1=O 3303988 KFMDPURJBRKOSH-UHFFFAOYSA-N 449.551 4.896 0 40 IJAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3nc4ccccc4s3)c3ccccc3C(=O)N2C)cc1 3657632 FEBCEFRBBZOSBA-FCHUYYIVSA-N 443.528 4.854 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@](C)(O)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 6073931 RIPKCRCUFJSKKD-KKAWSVTKSA-N 442.552 4.707 0 40 IJAB biogenic,in-man CCOC(=O)CCSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1 6546119 KUEOUMWPJRCCFT-UHFFFAOYSA-N 444.988 4.832 0 40 IJAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1nnc(-c2cccs2)o1 8725665 BBAHXBPCDOQVEG-ZDUSSCGKSA-N 444.513 4.911 0 40 IJAB COCCCNC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O 9216138 UAPYSSVDNPFKGS-UHFFFAOYSA-N 439.895 4.863 0 40 IJAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2F)cc1 9238166 GICYIEITCMBFEN-SFTDATJTSA-N 445.523 4.790 0 40 IJAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 9385869 VBFAVCPEXDJPQA-OAQYLSRUSA-N 449.595 4.921 0 40 IJAB O=S(=O)(c1ccc(Br)s1)N1CCC[C@H]1c1nc2ccccc2s1 9712903 SHPASTPLXGHJDY-NSHDSACASA-N 429.386 4.646 0 40 IJAB C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1nc(-c2ccccc2)cs1 9789331 IAFGHBGWMHSOCL-GFCCVEGCSA-N 443.579 4.986 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1 9983991 RXSOFTWDRXZGPK-NYYWCZLTSA-N 428.326 4.592 0 40 IJAB C[C@H](NC(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C(C)(C)C)cc1 10111983 VKSGUUMQVSKVMU-DLBZAZTESA-N 436.577 4.912 0 40 IJAB CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 10253080 JWGGOSOUJBABHC-UHFFFAOYSA-N 441.936 4.546 0 40 IJAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)N1CCc2ccccc21 10453226 ZHXCKXLTAGWKFK-UHFFFAOYSA-N 426.339 4.588 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(OC)cc1 11238036 RNUKOBBAODFXSH-OAQYLSRUSA-N 442.512 4.516 0 40 IJAB COc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc(Cl)c1OC(C)C 12793459 IDVPNUCYHBSHQA-GOSISDBHSA-N 431.916 4.884 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 12855001 GPXMMTGSKFXITB-UHFFFAOYSA-N 431.554 4.507 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 12920722 AENSSXKVMFREAY-FQEVSTJZSA-N 435.351 4.876 0 40 IJAB Cn1cc(C(=O)Nc2ccc(SC(F)F)cc2)c(-c2ccc3c(c2)OCCCO3)n1 12995740 GMYVPKOOPMIMMH-UHFFFAOYSA-N 431.464 4.815 0 40 IJAB COc1ccc(OC)c(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13027035 JSYMAYVVXJORSA-XMMPIXPASA-N 448.519 4.744 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)Nc3cccc(Cl)c3)cc2)cc1 13149311 WFOVYVDHHORCKK-UHFFFAOYSA-N 446.912 4.785 0 40 IJAB O=c1c2c3c(sc2ncn1C[C@@H](O)COC(c1ccccc1)c1ccccc1)CCCC3 14184114 APESZUVIFZZYKR-HXUWFJFHSA-N 446.572 4.504 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C(=O)C=C(C)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 15054107 TXEAVXYHQMQTHQ-SKIBMGEXSA-N 438.520 4.691 0 40 IJAB biogenic CCOC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCC[C@H](C)C4)nc23)cc1 17306506 MVKWGGMLUCTZNT-SFHVURJKSA-N 447.535 4.665 0 40 IJAB Cc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3c(F)cccc3F)CC2)on1 19122923 FEXNSPAVFMEXAD-UHFFFAOYSA-N 441.482 4.558 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373093 PTLLKPZWEOISDK-REWPJTCUSA-N 443.551 4.557 0 40 IJAB O=C(c1cccnc1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373131 KZQRBDCWPRGZFB-OAQYLSRUSA-N 436.519 4.697 0 40 IJAB O[C@H](CN1CCC2(CC1)C[C@@H](O)c1cc(F)ccc1O2)c1ccc(-c2ccccc2)cc1 19374116 IBBIIRIHQGVBQY-JWQCQUIFSA-N 433.523 4.877 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cccc(OCCOC)c3)cc2n1 19522343 CNEOGMOMVOUQAP-FQEVSTJZSA-N 448.489 4.673 0 40 IJAB CCc1ncc(CN2CCC[C@@H](c3cc4nc(C(C)C)cc(C(F)(F)F)n4n3)C2)cn1 19523395 HEMIZFFZGJUCJT-MRXNPFEDSA-N 432.494 4.604 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CCSCCC(=O)N[C@H](C)CCc1ccccc1 19632534 WGIPTKISAGOHBN-FGZHOGPDSA-N 440.653 4.775 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)c2c1 19694433 DIUKVAWTACAOHO-NRFANRHFSA-N 444.514 4.511 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccccc4)cc3n2)c(C)c1 20611081 HPFULOZWXRGMHT-UHFFFAOYSA-N 449.580 4.684 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 20802777 QRMWBAJQJVEDPU-LEWJYISDSA-N 439.943 4.851 0 40 IJAB COc1cc([C@H]2SCC(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccc(Cl)cc1 20898885 WQMMJTPPTOZHPM-HXUWFJFHSA-N 429.929 4.734 0 40 IJAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@H]1c1cccc(O)c1 21005642 MIYWNLYENOMSDV-DEOSSOPVSA-N 441.487 4.740 0 40 IJAB Fc1ccc(-c2csc3ncnc(Sc4nnnn4Cc4cccs4)c23)cc1 21674078 VROOBCIOLPXMAZ-UHFFFAOYSA-N 426.527 4.745 0 40 IJAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)c1 24589288 RNYKYSZNNYSWHB-UHFFFAOYSA-N 439.515 4.930 0 40 IJAB COc1cc(OC)c(NC(=O)c2csc(-c3cccc(OC)c3OC)n2)cc1Cl 24758300 VCWMNXUAKYKFJT-UHFFFAOYSA-N 434.901 4.750 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1c(-c3c(F)cccc3Cl)noc1C)CC2 31036105 UVKUJGBHSKLTLQ-UHFFFAOYSA-N 430.863 4.658 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2ccc(Br)cc2)n1 32386612 XMWJMHVXEUXERF-UHFFFAOYSA-N 438.734 4.871 0 40 IJAB C[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N(c1nccs1)C1CCCCC1 32874004 WKOVCRJAWYHGAG-HNNXBMFYSA-N 428.583 4.963 0 40 IJAB CCOC(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 34393385 MAUQAXOHCVNUMX-UQFLNUTESA-N 449.522 4.997 0 40 IJAB COc1ccc([C@@H](NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)C(C)C)cc1 36489980 DCMKUKOOWBVXTO-NVQXNPDNSA-N 438.568 4.507 0 40 IJAB CC(=O)c1cccc(S(=O)(=O)N(C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)c1 40040789 PORJDGMKEIZUBL-QGZVFWFLSA-N 433.533 4.610 0 40 IJAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)c12 40043332 BXIWCLVGTQNJSE-HXUWFJFHSA-N 434.540 4.539 0 40 IJAB CN(C)C(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)c1 40132565 OWANLPOURSAFFI-UHFFFAOYSA-N 426.476 4.721 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H]1C[C@H](C)N(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 58171847 RSHKBCKBQYZQDO-IEGUWTFLSA-N 436.577 4.826 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1 58643837 BDXKCZPNQJFBKG-UHFFFAOYSA-N 445.498 4.536 0 40 IJAB Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N(C)CCOc1ccc(F)cc1 59290028 AGWRRDDISXRNJU-UHFFFAOYSA-N 430.476 4.738 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 59372524 PUBJOYCLDMKOHE-OAQYLSRUSA-N 430.614 4.831 0 40 IJAB CCOC(=O)[C@]1(Cc2cc(-c3ccc(F)cc3)no2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 72394112 UEOHJJUSOJAOOW-CLOONOSVSA-N 440.515 4.551 0 40 IJAB O=C(Nc1cnn(-c2ccccc2)c1C(F)(F)F)c1cnn(-c2cccc(Cl)c2)c1 96006642 OEGIWDIUPRJLMQ-UHFFFAOYSA-N 431.805 4.983 0 40 IJAB CN(Cc1ccccn1)C(=O)c1ccn(-c2ccc3ccc(-c4cccc(F)c4)cn23)n1 96155404 BLBVOIJXNGJONZ-UHFFFAOYSA-N 425.467 4.598 0 40 IJAB Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(F)cc2)cc1C 97898293 WOURRCXQSCANTD-GNVQSUKOSA-N 431.467 4.869 0 40 IJAB COc1ccc(CCN2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C)cc1OC 101269701 KIXXWRCTCAYZGE-YIKPVDIZSA-N 432.973 4.576 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 222606608 YCDFYIXCJYVMNH-PXDATVDWSA-N 438.612 4.953 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 223031718 QIBKVHMZEHANFJ-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223325492 XFJRVROLMCNYID-GOSISDBHSA-N 443.758 4.579 0 40 IJAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223357115 HASJYZUPWZWCKG-PKTZIBPZSA-N 430.533 4.647 0 40 IJAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223357426 URTUWEFQEQZPFK-XZOQPEGZSA-N 430.533 4.647 0 40 IJAB C[C@H](CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 223420689 ASJSKMHNTOIDIV-NIYFSFCBSA-N 430.573 4.994 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 223702481 BNBIBEKHCUMBNX-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)c1 223806830 LERIZJBLCFYSSY-IBGZPJMESA-N 442.600 4.843 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 224529312 NYTAKBLIYWRNTG-QHCPKHFHSA-N 440.609 4.654 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 225135096 RDRKFHNMFYOBAQ-QZTJIDSGSA-N 433.017 4.905 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 225424117 KXXSXEDQGRSREW-HSZRJFAPSA-N 426.626 4.604 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 225637322 IOQBDBMMYVECEP-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3ccc(F)cc3)CC(=O)O)ccc2O1 257255981 KJQKBUIQSWXIRL-MHZLTWQESA-N 447.506 4.532 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CN(C(=O)c4oc5ccccc5c4C)CCO3)n2)s1 257296659 RDTQASWZRIRFOT-GOSISDBHSA-N 449.536 4.507 0 40 IJAB Cc1cnc2c(C(=O)N3CCC[C@H](c4cc(-c5ccc(F)cc5)cc(C)n4)C3)cnn2c1 257335584 YKXGEZCSCKRBRI-IBGZPJMESA-N 429.499 4.567 0 40 IJAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)c1 260924265 SWGNLCPDAGBSAD-HUVFLSCGSA-N 432.593 4.856 0 40 IJAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OC(C)C)C(=O)O)o2)c1 408633510 NRHWIXWIJOGYMV-ODLFYWEKSA-N 442.493 4.759 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2cccc(C)c2)cc1 409067523 YQPAPGUOJBRDAP-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)c1 409350694 VTDLZNFADJPEOV-LICLKQGHSA-N 445.338 4.741 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl 409375180 GUGYSZIPSLSEGH-HIXWQLQUSA-N 436.961 4.566 0 40 IJAB CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409392608 RZCGOKBVUQVJOQ-OAHLLOKOSA-N 441.380 4.595 0 40 IJAB Cn1cc([C@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C2(CO)CCC2)cn1 573250242 DJFJVBYUWTVLIN-NRFANRHFSA-N 443.469 4.740 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1 590466365 KEEXURNQJHXSNV-UHFFFAOYSA-N 441.487 4.860 0 40 IJAB Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)N(C)C2)CC1 643564387 JIEGWWMCRZXGCB-JOCHJYFZSA-N 448.607 4.870 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1cccc(Cl)c1 900184 RXEQJKYCIPBBON-UHFFFAOYSA-N 435.940 4.773 0 40 IJAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(OC)cc4OC)sc3n2)c1 1026498 MSXXXAFGXDSBAV-UHFFFAOYSA-N 435.505 4.824 0 40 IJAB O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(-c2cccc(Cl)c2Cl)o1 1113312 MVJDJGBDCVBLIE-UHFFFAOYSA-N 447.303 4.550 0 40 IJAB O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 1324321 MFBVMDFSVOPDSX-UHFFFAOYSA-N 437.515 4.992 0 40 IJAB Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2cc1C 1329711 YCJOZXHSSJNPJH-UHFFFAOYSA-N 446.532 4.744 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2 1380068 ADFJYPWCSKZVID-OAQYLSRUSA-N 438.505 4.517 0 40 IJAB CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1 1459949 ADEKRSNZHGRTAP-MRXNPFEDSA-N 435.351 4.698 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCCCC1 2098482 GWHMHHGEEABDRO-WIOPSUGQSA-N 447.966 4.839 0 40 IJAB biogenic CC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2120327 ZGGJDTHFRBNHFD-HXUWFJFHSA-N 447.487 4.735 0 40 IJAB biogenic COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2Cl)c1 2211412 CPYZEIKAXZMMRX-CKUXNOBLSA-N 429.944 4.866 0 40 IJAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1C[C@@H]1CCCO1 2440948 MASHGOOAGCBXJO-ORAYPTAESA-N 448.277 4.963 0 40 IJAB Cc1cc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)n2c2ccccc12 3274641 HDXNOJZVKOJNLS-GFCCVEGCSA-N 447.589 4.906 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)NCc1ccccc1 3301573 GTYBZKFBJJCRQD-UHFFFAOYSA-N 427.957 4.574 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(C(C)(C)C)cs3)cc2)cc1 3302159 CRMJXCJIWVNMAO-UHFFFAOYSA-N 429.567 4.802 0 40 IJAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN(C)Cc1ccccc1 3339113 WAYVOSPPDLKRNU-UHFFFAOYSA-N 426.513 4.801 0 40 IJAB Cc1ccc(CN2CN(S(=O)(=O)c3ccc(C)cc3C)c3nc4ccccc4nc32)cc1 8828369 LWFQOQDJIQAVLP-UHFFFAOYSA-N 444.560 4.728 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)Nc1ccccc1 8877297 AMPXWIABIXYJJK-UHFFFAOYSA-N 447.585 4.726 0 40 IJAB COC(=O)c1c(NC(=O)c2nc(SC(C)C)ncc2Cl)sc2c1CCCC2 8916270 FJPDKFORLUZWFM-UHFFFAOYSA-N 425.963 4.610 0 40 IJAB O=C(Nc1ccc2ccccc2c1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 8916925 URPZDSQDWNQXNY-UHFFFAOYSA-N 437.908 4.509 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N3CCc4ccccc4C3)[nH]c(=O)c12 8939056 AIALNIVXMUTOMR-CQSZACIVSA-N 441.622 4.559 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccc(Cl)cc4Cl)nc3C2)cc1 9158437 MFEYXTPACAHFOG-ZDUSSCGKSA-N 442.302 4.957 0 40 IJAB CCCOc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1 9368075 MCZMEISYJVZECF-UHFFFAOYSA-N 435.505 4.505 0 40 IJAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)NC1CCCC1 9503782 KUMUBMVIIDGYAL-AWEZNQCLSA-N 445.654 4.991 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)NCc3ccco3)nc2-c2ccc(C)cc2)cc1 9792267 MCHSBZSKHCTVNX-UHFFFAOYSA-N 430.533 4.824 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1 9829943 LUNLODBYOCDDLB-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB CCOC(=O)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1N1CCOCC1 9892704 YAIIXVMNUJTFDK-UHFFFAOYSA-N 430.504 4.619 0 40 IJAB COc1cc(C(=O)N(C(=O)N2CCCCC2)c2cccc(Cl)c2)cc(OC)c1OC 10254590 YQCANQCPBWLDNQ-UHFFFAOYSA-N 432.904 4.619 0 40 IJAB CC(C)N1CCc2c(sc(NC(=O)c3ccccc3Oc3ccccc3)c2C(N)=O)C1 11667761 MPTNNUSEVMQEPH-UHFFFAOYSA-N 435.549 4.658 0 40 IJAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cscn3)cc2N1 12182379 LGSDXEOMKILOSF-APHBMKBZSA-N 427.496 4.651 0 40 IJAB Cc1nc(Oc2ccccc2)cc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1 12223824 HXPRKPNQEBLBDJ-UHFFFAOYSA-N 442.441 4.559 0 40 IJAB COCCCN(C(=O)COc1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1 12701777 FFIURGQTTNMLQB-UHFFFAOYSA-N 426.538 4.576 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1cc(C)ccc1C 12869105 XVCDLVQFONFSTN-HXUWFJFHSA-N 440.569 4.749 0 40 IJAB COc1cccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2ccco2)c2ccccc2)c1 12880897 RNBOAFHIEVTPMV-RUZDIDTESA-N 440.499 4.993 0 40 IJAB COc1ccc(CN(CC(=O)NCCc2ccc(F)cc2)[C@@H](C)Cc2cccs2)cc1 13001911 HHFKKUPWLWYWCV-IBGZPJMESA-N 440.584 4.688 0 40 IJAB Cc1ccc(CN(c2ccc3sc(C(=O)NCC(C)C)cc3c2)S(C)(=O)=O)cc1 13584096 USUPGOSBZAYZHB-UHFFFAOYSA-N 430.595 4.562 0 40 IJAB CC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)[C@H](C)CC)c(O)c(CC=C(C)C)c(O)c12 14586072 CIJFRPODNXMJFU-DYVFJYSZSA-N 430.497 4.956 0 40 IJAB endogenous,in-man COc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 14734338 UWCKDSDVZACEEB-UHFFFAOYSA-N 438.549 4.653 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15080104 FGWDFDGYXKEZAF-UHFFFAOYSA-N 446.878 4.786 0 40 IJAB COc1cc(CNC[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl 16576467 VLVMLXDMJUIQOL-NSHDSACASA-N 449.172 4.814 0 40 IJAB CCN(CC)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 16598709 RHPVVRFFYUFIRI-UHFFFAOYSA-N 437.565 4.894 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c(Cl)c1 17095228 MKSJRUGDOJQKHA-UHFFFAOYSA-N 426.973 4.716 0 40 IJAB COc1ccc([C@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N2CCOCC2)cc1 19897892 LUVKRAZTUPEIKQ-NRFANRHFSA-N 442.943 4.515 0 40 IJAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C)cc1 20455378 VBEXSNREGWFKPM-FQEVSTJZSA-N 434.989 4.704 0 40 IJAB Cc1cc(C)c2sc(N(Cc3ccco3)C(=O)c3ccccc3S(C)(=O)=O)nc2c1 22898303 OOWDICCYDQBOIP-UHFFFAOYSA-N 440.546 4.757 0 40 IJAB O=C(CCCc1nc2ccccc2s1)N1CCN(Cc2nc3ccccc3s2)CC1 23956863 YYZQUYHBSBJVJJ-UHFFFAOYSA-N 436.606 4.573 0 40 IJAB O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2cc(Cl)sc2Cl)cs1 26793067 HAYFZBJEPXZWFP-UHFFFAOYSA-N 426.306 4.725 0 40 IJAB C[C@@H](c1nc2ccccc2s1)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 26892301 ONEVHQLPFXYNHN-HNNXBMFYSA-N 439.972 4.879 0 40 IJAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(C)cc2)c(OC)c1 28527935 OTMWBBRJNDAESG-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB Cc1c([C@H](C)NC(=O)c2ccc(-n3ccnc3)cc2)cnn1-c1cccc(C(F)(F)F)c1 30649251 YDPLLJPEJFQTLL-HNNXBMFYSA-N 439.441 4.876 0 40 IJAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)NC(C)C)C=C3C)o2)cc1 30883632 PSNFPSWTIKERKN-ONTIZHBOSA-N 440.588 4.850 0 40 IJAB biogenic,in-vitro O=C(CSc1nnc(-c2cccs2)o1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 32672095 HOKCJZQCEZVDOQ-CYBMUJFWSA-N 442.547 4.923 0 40 IJAB Cc1nc2sc(C(=O)N(C)Cc3ccc(F)cc3)c(N)c2cc1C(=O)Nc1ccccc1 32932450 OFBHWNZDCCQNFH-UHFFFAOYSA-N 448.523 4.851 0 40 IJAB Cc1cc(F)ccc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C 33262622 VLWFOCLIIUGBNC-UHFFFAOYSA-N 439.537 4.840 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)NCC(F)(F)F 33741804 HJJQUCMSCOWUJO-VBKFSLOCSA-N 440.421 4.557 0 40 IJAB Cc1cc(C(=O)N2CCN(C(=O)Nc3ccc(SC4CCCC4)cc3)CC2)c(C)o1 40152276 FTQVWYAOODOLHZ-UHFFFAOYSA-N 427.570 4.921 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1 57411588 ZCLHVVZILBPBHU-UHFFFAOYSA-N 446.938 4.723 0 40 IJAB CCOc1c(Br)cc(CNC2CCN(Cc3ccccc3)CC2)cc1OC 57653136 PNXXNFYALHUZQS-UHFFFAOYSA-N 433.390 4.611 0 40 IJAB CCC[C@H](NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1 60367514 TWQCIQNASNAONQ-SFHVURJKSA-N 433.405 4.662 0 40 IJAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2nnc(CC(C)C)s2)cc1 61718770 GTFJHTYQQLBFAU-UHFFFAOYSA-N 439.566 4.912 0 40 IJAB Cc1cccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C(F)(F)F)c4)c3C)ns2)c1 67225367 VOISCOQDUMKKAS-UHFFFAOYSA-N 444.442 4.674 0 40 IJAB COC(=O)c1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2nccs2)c1 67294923 RTCPKGYIBZBPGX-CLCOLTQESA-N 439.880 4.814 0 40 IJAB Cc1csc(C(=O)N2CCCC[C@H]2c2nnc(C3CCN(C(=O)C(C)(C)C)CC3)o2)c1 72344874 KUSGYYGDOOGMFB-KRWDZBQOSA-N 444.601 4.559 0 40 IJAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CCCN(C(=O)c3sc(C)nc3C)C2)n1 72374941 RKXRHDTZEUVIAH-GOSISDBHSA-N 436.585 4.634 0 40 IJAB O=S(=O)(c1ccccc1)N(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 73630923 TXLHLROQRDSFBU-UHFFFAOYSA-N 442.345 4.578 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1cccc3ncccc13)C(=O)OC2 96115234 AOMIMZNZMYVLHR-OQLLNIDSSA-N 446.503 4.836 0 40 IJAB biogenic Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2cc(Cl)c(C)cc2Br)cc1 97143835 UCMDYQCYJNQKQU-GOSISDBHSA-N 435.749 4.849 0 40 IJAB CN(C)C(=O)c1cc([C@H]2CC[C@H](CNC(=O)c3cc(C4CC4)on3)CC2)nc2ccccc12 100658064 YYYYPAVUCQPJNL-CALCHBBNSA-N 446.551 4.506 0 40 IJAB COc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3Cc2c(C(F)(F)F)[nH]c3ncccc23)cc1 100736069 USFXCQGKFCHWTM-HZPDHXFCSA-N 431.458 4.605 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(C)cc3)c2c1 215700157 HNBRQOOJIDDUNQ-OYKKKHCWSA-N 425.488 4.895 0 40 IJAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(Br)c1)c1ccc2c(c1)CCCC2 223059472 NXRXBBYDWYWUBQ-IBGZPJMESA-N 438.387 4.766 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2CC(C)C 223122109 WMKJUFBDKJRHIV-UHFFFAOYSA-N 427.570 4.647 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 223125565 FTXTYOGKLUMJSM-RTBURBONSA-N 430.589 4.781 0 40 IJAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCc1ccccc1)c1ccccc1 223486248 SVTRORDVAJOUAR-RUZDIDTESA-N 432.539 4.911 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 223673331 KGYVDOKRLJGIPQ-NRFANRHFSA-N 430.976 4.613 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223805439 ZXYYECCFBRNTIN-SFHVURJKSA-N 428.960 4.503 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224063295 IBNDQQUJPDQJLL-INIZCTEOSA-N 428.941 4.940 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 224090533 FTIUVDFWZLKDCB-KRWDZBQOSA-N 445.401 4.714 0 40 IJAB COc1cccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224445265 AVTFAJKVJGZCAY-FQEVSTJZSA-N 442.625 4.508 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 224742644 YZHVTQMKXQGJHB-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 225198897 XSEQKZNWXXAOQW-IBGZPJMESA-N 428.548 4.662 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1F 225352442 JJFRJIANZKHSKN-XMMPIXPASA-N 440.559 4.633 0 40 IJAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1ccc2c(c1)CCCC2 225635638 NRPFPNVFQGIZFS-UHFFFAOYSA-N 426.314 4.650 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1C 225669491 RFAQJAJBJWRJHX-LJQANCHMSA-N 430.976 4.525 0 40 IJAB O=C(CCCCCC(=O)NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1 254708422 GKKOQSVFVFQABH-UHFFFAOYSA-N 433.339 4.544 0 40 IJAB CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)C1 257220654 DLPGHKNHUARACL-DNQXCXABSA-N 438.612 4.967 0 40 IJAB C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 257276332 NTGLUSFMDMHSFE-OFVILXPXSA-N 430.592 4.772 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)NC(C)C 408591009 HTYUHVWBJOWSQA-UHFFFAOYSA-N 435.760 4.894 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4Cl)C3=O)cn(CC(N)=O)c12 409126047 LCWUAJNGOKBHND-ZDLGFXPLSA-N 439.924 4.583 0 40 IJAB CC(C)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)C1=O 409132078 ONPCYZAEBIHIIY-MTJSOVHGSA-N 439.581 4.592 0 40 IJAB O=C(NCc1cccc(N2CCCC2=O)c1)N1CC=C(c2cccc3ccccc23)CC1 521782942 DEWSKLRRGSZHRM-UHFFFAOYSA-N 425.532 4.966 0 40 IJAB C[C@@H]1CN(C(=O)C[C@@H]2CC(=O)Nc3ccccc32)c2ccccc2N1Cc1ccccc1 1124133072 HSBGAGKIMAMZSL-CTNGQTDRSA-N 425.532 4.944 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3c(C)cc4c(C)cc(C)cc4n23)c(OC)c1 877210 JKXGTUSWIMRNPR-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCCc2ccccc21 909585 PLVBPDMBVGWSCN-HSZRJFAPSA-N 442.567 4.510 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccccc2C)cc1 1224400 NPTGUTKACZECGL-UHFFFAOYSA-N 442.544 4.981 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 1413791 UBQXZUPVOPFFCY-UHFFFAOYSA-N 435.530 4.804 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N1CN(Cc2cccs2)c2nc3ccccc3nc21 2328842 VKAFREJVQIXLTL-UHFFFAOYSA-N 442.953 4.518 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3)c3ccccc3n2)cc1 2631748 DCLYTYFYSMEWBP-SFHVURJKSA-N 440.499 4.945 0 40 IJAB O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1nnc(-c2ccccc2)o1 3409611 XFBDJUMWJSXABL-RMKNXTFCSA-N 436.212 4.752 0 40 IJAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc2[nH]c3c(c2c1)CCCC3 3430546 BTEHTFYCOJCJAX-UHFFFAOYSA-N 429.501 4.626 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 3437177 UKEAGBNVKRIELQ-UHFFFAOYSA-N 427.529 4.605 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 6860467 YLFOKVSOFWOHPZ-UHFFFAOYSA-N 447.564 4.837 0 40 IJAB CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(N)cc1 8438424 ZODRKRADUIQWQU-UHFFFAOYSA-N 436.566 4.548 0 40 IJAB COc1cc(N[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc(OC)c1OC 8685446 YCFAVEFIPXYTNW-QHCPKHFHSA-N 434.492 4.707 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1F)c1ccc(Cl)cc1 8810076 MLKXQTBZTWEHIC-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1F)c1ccccc1Cl 8810394 CUKSDMOFTAPIFE-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB COC(=O)C1=NN(c2ccccc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8867207 ZEPPXJVXEBXLCQ-XMMPIXPASA-N 428.517 4.781 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1C)S2 9196936 ZAHFGISURUBCRB-OALUTQOASA-N 427.961 4.509 0 40 IJAB COc1cc(C=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 9232096 OPKZNKJYRZJNRI-UHFFFAOYSA-N 433.085 4.595 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)n2C)c1C 9261555 SLGZPFYSUALPDW-UHFFFAOYSA-N 436.581 4.621 0 40 IJAB CCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)c1 9408946 PJXBAKDZVSGSIS-DFBJGRDBSA-N 447.535 4.685 0 40 IJAB CCn1nc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c2ccccc2c1=O 9643009 LUSIXYOFXHNNLX-UHFFFAOYSA-N 430.533 4.671 0 40 IJAB COc1ccccc1Nc1nc(Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1 9708823 UFAZXAISGRRNQS-UHFFFAOYSA-N 447.326 4.511 0 40 IJAB O=C(Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12)c1csnn1 11914223 KUSLCCREMPYMOU-UHFFFAOYSA-N 432.383 4.808 0 40 IJAB CN(C)CCCN1Cc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3nc2OC1=O 12219886 AEJRGGYBKHGNFS-UHFFFAOYSA-N 441.963 4.638 0 40 IJAB COc1ccc(CN2CCC(O)(Cn3c(C(F)(F)F)cc4cccnc43)CC2)c(C)c1C 12233796 XXDWPYVGIHHQJO-UHFFFAOYSA-N 447.501 4.708 0 40 IJAB COc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(Cl)cc4)c3C)c(C)o2)cc1 12415629 RCNXXYHQFOOCNE-UHFFFAOYSA-N 438.871 4.558 0 40 IJAB CN(c1cccc(NC(=O)c2ccc(CSc3ccccc3)cc2)c1)S(C)(=O)=O 12628733 OGJBWNIUYBRGTB-UHFFFAOYSA-N 426.563 4.627 0 40 IJAB CC(C)CC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 12815875 RLZDJAREWBRNJT-UHFFFAOYSA-N 435.955 4.886 0 40 IJAB Cc1ccc(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 12883185 XMYLSNUUHZYFCC-IBGZPJMESA-N 443.572 4.941 0 40 IJAB COc1ccc(-c2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cs2)cc1OC 12973882 NRKQHSTXTVRZCZ-IBGZPJMESA-N 438.549 4.936 0 40 IJAB O=C(NCc1cccnc1)c1ccccc1NC(=O)c1ccccc1OCc1ccccc1 13684761 LRWJMLWLXGANRR-UHFFFAOYSA-N 437.499 4.843 0 40 IJAB COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 16956123 NAMVQASHUFIWQL-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3cnn(Cc4cccc5ccccc45)c3)c12 17100312 OMDOMRMMPFQXHK-UHFFFAOYSA-N 436.519 4.804 0 40 IJAB CO[C@@H]1CCC[C@@H](C(=O)N2CCC(n3c(C(C)C)nc4sc(C)c(C)c4c3=O)CC2)C1 19561166 ZKDDMZZQHXMWCX-IEBWSBKVSA-N 445.629 4.567 0 40 IJAB Cc1noc(C)c1C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19579982 ZMXMJGXZAXRNKD-CYBMUJFWSA-N 436.459 4.849 0 40 IJAB Cc1noc(C)c1C(=O)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19580036 VHKKABHKHIUMHT-OAQYLSRUSA-N 440.507 4.864 0 40 IJAB COc1ccc(Cc2ccc([C@H]3CCCN3C(=O)CCn3ncc4ccccc43)nc2)cc1 19687920 YPZSIBDVNQMLBM-AREMUKBSSA-N 440.547 4.785 0 40 IJAB Cc1nn(C(C)C)c(C)c1CN1CCC([C@@H]2CC=CCN(CCc3ccccc3)C2=O)CC1 19698458 PLQCBQNYJPEVRC-SANMLTNESA-N 448.655 4.940 0 40 IJAB COc1cccc(-c2cccc(CN3CCCC[C@@H]3c3ncc(C(=O)N(C)C)c(C)n3)c2)c1 19765573 MEXCTLFVTPLPGA-RUZDIDTESA-N 444.579 4.890 0 40 IJAB COC(=O)[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1[C@@H](C)c1ccccc1)c1ccc(C)cc1C 19799046 LHQKHRFCDHODJW-OWAUWMPXSA-N 432.564 4.907 0 40 IJAB O=C(Nc1cc(C(=O)O)c(Cl)cc1Cl)c1cccc(I)c1 20137908 YHFYVAHPAAVSNN-UHFFFAOYSA-N 436.032 4.549 0 40 IJAB C[C@H]1CCc2sc(C(=O)Nc3ccccc3NS(=O)(=O)c3cccs3)cc2C1 23194764 KAKAGMIJHOUZCW-ZDUSSCGKSA-N 432.592 4.988 0 40 IJAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc(NC2CC2)c2ccccc2n1 24535356 VFMJTPBKLRRIQI-UHFFFAOYSA-N 444.507 4.556 0 40 IJAB CC(C)C(=O)N1CCN(C(=O)/C=C/c2ccc(-c3ccc(Br)cc3)s2)CC1 24774496 ZESCMQVWXTXGCK-CSKARUKUSA-N 447.398 4.518 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4)CC3)c3c(C)noc3n2)cc1 25050146 CSKHJNPBOWNZFP-UHFFFAOYSA-N 426.520 4.777 0 40 IJAB O[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)Cn1cnc2cc(F)c(F)cc21 25256993 NVXFZUQCZKHRRF-GOSISDBHSA-N 430.401 4.760 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)[C@@H]2OCCc3ccccc32)cc1 27240795 MGKGYWJTAKZOHO-KBMIEXCESA-N 428.532 4.690 0 40 IJAB O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1COc2ccccc2O1 27664591 XSJZDJZSMCBSGH-HXUWFJFHSA-N 432.407 4.603 0 40 IJAB CCn1c(SCC(=O)Nc2ccnn2C(C)C)nnc1-c1ccc(C(C)(C)C)cc1 32944890 SCEIPJATXWQDMX-UHFFFAOYSA-N 426.590 4.771 0 40 IJAB CCOC(=O)c1ccc2[nH]c(CSCC(=O)Nc3cc(Cl)ccc3C)cc(=O)c2c1 33064155 VTLVYDCIEHDUPD-UHFFFAOYSA-N 444.940 4.539 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1OCc1cc(=O)n2ccccc2n1 33067816 RYMKFRYIQRTLND-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB CCOc1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1 33068031 RUZLOIXSCNPGMN-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB CCCCn1nc(NC(=O)c2cc(-c3cccc(OC)c3)nc3c2c(C)nn3C)cc1C 36617054 LFZRDASWRJEVCC-UHFFFAOYSA-N 432.528 4.510 0 40 IJAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(Cc2c(F)cccc2Cl)CC1 38831457 OCOGDRHSJBESRR-UHFFFAOYSA-N 443.994 4.603 0 40 IJAB Cc1nccn1Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 38855993 VONFDMNNDAAPEN-IBGZPJMESA-N 438.531 4.983 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)cc1 44903779 ONGKYLPYEXUJTL-IBGZPJMESA-N 438.549 4.819 0 40 IJAB COc1ccc(Cc2noc(C3(c4cccc(Br)c4)CCOCC3)n2)cc1 69972848 OOUUZKMZZOFYOU-UHFFFAOYSA-N 429.314 4.528 0 40 IJAB COc1ccc(Sc2nsc(NC(=O)c3cc(-c4ccc(OC)cc4)on3)n2)cc1 80345361 PWRXOKIKUMWYGT-UHFFFAOYSA-N 440.506 4.614 0 40 IJAB CCc1cccc(C)c1N(C(=O)Cn1c(CN2CCCC2)nc2ccccc21)[C@H](C)COC 82086953 ZYQVCWRAAKFJGU-OAQYLSRUSA-N 448.611 4.571 0 40 IJAB COc1ccc(-c2nc(C3CCN(C(=O)c4cccs4)CC3)cc3c2ncn3C)cc1 96099989 PTRQXUGOHWBEMB-UHFFFAOYSA-N 432.549 4.725 0 40 IJAB Cn1c(CNC(=O)C(C)(C)Oc2ccc([C@H]3CC3(Cl)Cl)cc2)nc2ccccc21 96231719 QUGUUEURBRTEQU-MRXNPFEDSA-N 432.351 4.708 0 40 IJAB COC(=O)C[C@@H](c1ccc(F)cc1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335861 AJWVXZBQWDYRHQ-SFHVURJKSA-N 432.444 4.611 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@@H]3C2=O)cc1 101239856 ILHSREBFKREXTF-SDHOMARFSA-N 442.515 4.753 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)ccc21 103615975 YUDNBSWMBMXZAD-KILAXVPQSA-N 431.374 4.658 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 222496465 CILTYSZUXMLAMN-ZHRRBRCNSA-N 448.966 4.752 0 40 IJAB COc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NC(C)(C)C)c1 223049044 YULMULPFLUJPFD-LJQANCHMSA-N 448.563 4.559 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 223079476 ABUOELGZDAMBGZ-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB C[C@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc(F)cc1)S(C)(=O)=O 224006083 FZWARESBMCABIR-CQSZACIVSA-N 426.469 4.518 0 40 IJAB O=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224554518 VQHYMZANQWQLOM-UHFFFAOYSA-N 444.553 4.889 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(C)c(C)c1 224592127 NPHGVSLUDICIEC-RUZDIDTESA-N 436.596 4.721 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225237882 FTDMJHLALTULMM-IRXDYDNUSA-N 434.552 4.530 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 260915048 CHLJEJJXBRBSKZ-UTKZUKDTSA-N 437.005 4.687 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)NC1CCCCC1 408554646 CYZTXHGZKYQEPO-UHFFFAOYSA-N 440.487 4.877 0 40 IJAB CC(C)OC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408623886 SOJQUWAOAAVCSM-MQSUGXTHSA-N 437.495 4.648 0 40 IJAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccc(Br)cc1 409164603 KWSUKNWOADCXPT-XJKSGUPXSA-N 437.407 4.515 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)c1 409165743 BEEJNCIYZJKFAB-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4cccc(C)c4)C3=O)o2)cc1 409242201 VKSHPYIBBNMQLW-KGENOOAVSA-N 430.460 4.525 0 40 IJAB CC(C)OC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 409354736 AADKVIXYTSNRSC-OVKIHRCZSA-N 437.495 4.648 0 40 IJAB Cn1ccnc1[C@H](NC(=O)N1CC[C@@H](Oc2ccccc2Cl)C1)c1ccc(Cl)cc1 502630148 INRZTKDPHVHYEE-YLJYHZDGSA-N 445.350 4.679 0 40 IJAB O=C(C[C@@H]1CCCC(=O)N1)Nc1cc(Cl)ccc1Oc1cccc(Br)c1 1587523125 PHUFVOBXKWVCDF-AWEZNQCLSA-N 437.721 4.892 0 40 IJAB CC(=O)Nc1ccc(C(=O)COc2c(-c3ccc(C)cc3)oc3ccccc3c2=O)cc1 1993898 ANMKZOAXOZZOSQ-UHFFFAOYSA-N 427.456 4.989 0 40 IJAB Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1Cl 2730671 PBKHQHIYUKMRES-LBPRGKRZSA-N 434.356 4.948 0 40 IJAB CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 2797154 DMUNDSRPVFYPDI-UHFFFAOYSA-N 443.902 4.973 0 40 IJAB CCOc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OCC 3291074 GZDSDHYOBNUJSM-UHFFFAOYSA-N 445.821 4.952 0 40 IJAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1 3293184 QKSSWNMMSPQBPS-UHFFFAOYSA-N 438.940 4.995 0 40 IJAB COc1cccc(/C=C(/C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)c2ccccc2)c1 3331681 BAWKQGZCKCPICZ-QUESDIRFSA-N 427.500 4.757 0 40 IJAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1 3421767 HATPFYQCRUIMTF-UHFFFAOYSA-N 441.527 4.711 0 40 IJAB Cc1c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)oc2ccccc12 4183531 BGCQKLUVADWQHS-FQEVSTJZSA-N 425.550 4.694 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(C2CC2)nn1-c1ccccc1 8072488 FSJJJHAPABWTEI-UHFFFAOYSA-N 425.536 4.824 0 40 IJAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21 8589975 NFHRWJMXNCWJAE-QFIPXVFZSA-N 430.342 4.673 0 40 IJAB COc1cccc(NC(=O)[C@H](Sc2nc(C)c(C)c(C)c2C(N)=O)c2ccccc2)c1 8705329 KKSPRIKDEJAHBZ-OAQYLSRUSA-N 435.549 4.586 0 40 IJAB CCCCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O 8708808 OXYHLUDWONLWCL-AWEZNQCLSA-N 447.601 4.984 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)Nc2ccc(C)cc2)c1 9282871 VQIWYWPLDFOUKJ-UHFFFAOYSA-N 425.510 4.757 0 40 IJAB CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(Cl)cc1Cl 9290112 XTKKOLCVVPGCQR-QMMMGPOBSA-N 443.385 4.551 0 40 IJAB CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2N=CNC2=N3)cc1 9292332 VNKJAEUYKBMNEQ-GOTSBHOMSA-N 425.517 4.608 0 40 IJAB COCCNC(=O)CCc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O 9348671 BMOIVEYARQEHBB-UHFFFAOYSA-N 439.895 4.863 0 40 IJAB COc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1S(=O)(=O)c1ccccc1 9404351 KCRQWTHIXQZDKL-NRFANRHFSA-N 426.925 4.889 0 40 IJAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(C(C)C)cc2)NC(=O)N1 9443703 IDALMECQXWUHPW-LJQANCHMSA-N 428.330 4.839 0 40 IJAB CC(C)Cn1nc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c2ccccc2c1=O 9462946 FGJBFCATEKIHBV-LJQANCHMSA-N 432.549 4.640 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)c2C)no1 9469467 REJHFHZQUNZQIN-UHFFFAOYSA-N 433.537 4.824 0 40 IJAB C[C@H](NC(=O)[C@@H](C)Sc1nc(-c2ccccc2Br)n[nH]1)c1ccc(F)cc1 9579201 IDRVSLLHQJFKLP-NWDGAFQWSA-N 449.349 4.731 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)Nc1cccc(F)c1 9952895 ABHVSIMVMUJMDW-UHFFFAOYSA-N 439.899 4.909 0 40 IJAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O 9983940 PCNKFSULYAFBBQ-HXUWFJFHSA-N 433.316 4.858 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(OCc2ccccc2)c1 10313155 NGGPQTPAXLDHBZ-UHFFFAOYSA-N 437.499 4.843 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(C)cc2)cc1 10357694 QVXXLWDIASUDKN-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(OC(F)(F)F)cc1 10733094 CSSUXIGJDRCMGC-UHFFFAOYSA-N 430.382 4.855 0 40 IJAB CCn1nnc2cc(C(=O)O[C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)ccc21 10853775 PHZZJQUOAOMCSS-QHCPKHFHSA-N 428.492 4.605 0 40 IJAB CC[C@H](Oc1ccc(OC)cc1)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241731 ZQEMCYIGKYBWBA-PKTZIBPZSA-N 446.551 4.535 0 40 IJAB COc1ccc(N2C(=O)c3n[nH]c(-c4ccc(F)cc4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 12323947 CRLKLMDOYUJMOR-XMMPIXPASA-N 445.450 4.688 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12636805 GHJNPOXAELYMHW-JOCHJYFZSA-N 434.565 4.684 0 40 IJAB COc1cc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1Cl 12825156 HMJOKBXXZJZSNY-UHFFFAOYSA-N 429.879 4.813 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1C 12868734 QGQWRHKXKRVJNE-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB COc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1 12878222 ZANWZJJFZNPHNC-UHFFFAOYSA-N 428.945 4.826 0 40 IJAB C[C@@H](OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)c1ccc(Br)cc1 13015536 PBTIHAXQSFTANW-CYBMUJFWSA-N 446.322 4.913 0 40 IJAB Cc1ccc(-n2nc(C)c(NC(=O)[C@H]3CC(=O)N(c4cccc(C(C)C)c4)C3)c2C)cc1 13019154 GHFSMUWADSAPJS-NRFANRHFSA-N 430.552 4.913 0 40 IJAB C[C@@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 13133862 BOAFEMMQHCCLSQ-CQSZACIVSA-N 449.557 4.884 0 40 IJAB CC(=O)NCCc1ccc(C(=O)COc2ccc3cc(Br)ccc3c2)cc1 14200738 CCGZGOHXYFRCQU-UHFFFAOYSA-N 426.310 4.543 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N2CCCC2)cc1 15859641 ZZCHUZPJFIVPOX-RUZDIDTESA-N 445.563 4.796 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2ncccc2OC(=O)c2ccc(CC)cc2)cc1 16161523 WLRISQGRKLWJTC-UHFFFAOYSA-N 433.533 4.552 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(Br)cc1 16491528 DTOOEWAGNAHTAG-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB C[C@@H](c1ccccc1)n1c(S)nnc1-c1cc(-c2cccc(Br)c2)[nH]n1 17094749 CLSGMLWIIDVSQP-LBPRGKRZSA-N 426.343 4.996 0 40 IJAB Cc1ccc(-c2c(C)sc(NC(=O)CC3(CC(=O)O)CCCC3)c2C(N)=O)cc1C 17096075 KORWTWFIPWFYAO-UHFFFAOYSA-N 428.554 4.803 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1Cl 17098724 IUKURITZYNCYJD-UHFFFAOYSA-N 434.142 4.891 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(OC)cc1 18132033 IGDGEDORABMYLW-QFIPXVFZSA-N 442.512 4.516 0 40 IJAB CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2ccc(OCc3ccccc3F)cc2)CC1 19020530 SZJOUNAPWSDMOT-HHHXNRCGSA-N 447.554 4.889 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)n3ccsc23)C1 19294200 XWTZTMQSXWHDHE-QAPCUYQASA-N 428.533 4.554 0 40 IJAB COc1ccc(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)cc1Cn1cccn1 19460991 MJOYNNROIDXUDJ-UHFFFAOYSA-N 447.627 4.646 0 40 IJAB COc1ccc(NC(=O)c2cc([C@@H]3CCCN(C(=O)C4CCCCC4)C3)no2)cc1Cl 19559410 MIRWUXLVXMHTSD-MRXNPFEDSA-N 445.947 4.875 0 40 IJAB Cc1nccn1CCC(=O)N1CCC[C@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1 19688022 QVAKUMAVCCZEFO-QFIPXVFZSA-N 442.485 4.950 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccccc1 19820150 YCHCUTBWSPKGAD-DNQXCXABSA-N 439.515 4.660 0 40 IJAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c1 20197050 RNBAFMKZZRXJQC-UHFFFAOYSA-N 431.901 4.686 0 40 IJAB FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccccc4)CC3)nc2n1 20218489 PJYILDKXLTZUMV-UHFFFAOYSA-N 426.364 4.994 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 20234596 WWCHSQUASWIZRJ-SFHVURJKSA-N 442.968 4.721 0 40 IJAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CN(Cc2ccccc2)CC(F)(F)F)C1=O 22002482 JPTHWUKHQSSZHZ-FQEVSTJZSA-N 439.865 4.519 0 40 IJAB COc1ccc(CN2CCCN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)CC2)cc1 23245113 PVFHWMSYYDBMTB-MRXNPFEDSA-N 437.367 4.504 0 40 IJAB Cc1cc(C)c(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)c(C)c1 32101222 LXLJAYZGHGVQRS-HXUWFJFHSA-N 440.849 4.532 0 40 IJAB C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1CN1CCCC1=O 32816639 RNKWUQOKEPCGFP-HXUWFJFHSA-N 428.532 4.560 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1 38487518 BRCYNUODFFSTLJ-QGZVFWFLSA-N 431.927 4.734 0 40 IJAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(F)c2)no1 38651877 ABOPFTMRWVBHGJ-UHFFFAOYSA-N 433.461 4.568 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3ccsc3c2=O)c1 57487445 HERNBSIMXDMSSL-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB COc1cc(C)c(CN(C)Cc2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)c(C)c1C 72370980 JEPQFLDVCVYAAQ-UHFFFAOYSA-N 438.616 4.676 0 40 IJAB COc1ccc([C@@H]2CCN(C(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)C2)cc1 83943973 JEXYKSNKTBDUGT-OAQYLSRUSA-N 448.588 4.890 0 40 IJAB O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1 96103462 CGANETHNAVQDFZ-QFIPXVFZSA-N 443.927 4.835 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)NCc3ccccc3-c3ccsc3)n(C)n2)c1 96122905 LBLGJTXAOROITJ-UHFFFAOYSA-N 433.533 4.763 0 40 IJAB COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)/C2=C\Nc1ccccc1OC 103641983 JLDHSXXFBOVBQH-QNGOZBTKSA-N 428.488 4.961 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 220004333 ZUVALMMJILSQMR-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)n1 220793325 HHUJFYFTPHFTOG-LJQANCHMSA-N 441.535 4.540 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223017134 XIMYHQWRRTWQFL-FQEVSTJZSA-N 436.980 4.574 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223067651 MFEFPKSRBBIHHM-QUCCMNQESA-N 445.003 4.976 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 223094770 KKQTYQYFKCYANN-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 223280702 HNGYKCOBYIOMGN-IBGZPJMESA-N 430.589 4.701 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223329470 IIQGPIWEJVPBFW-LJQANCHMSA-N 439.408 4.780 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1nccs1 223334423 GUPOPZUMCZKBAN-UXHICEINSA-N 435.578 4.711 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cc1Cl 224170536 XRJYOKSKUQJNOB-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB COc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c(C)c1C 224286478 UNPRHQSBSHAHHD-UHFFFAOYSA-N 429.513 4.509 0 40 IJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 224555526 MHHKFJQNDXGSJU-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225027060 NIBHRYZPDVICAC-XMMPIXPASA-N 436.596 4.939 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 225417401 CDESZTKQNBPQNG-PMACEKPBSA-N 440.584 4.529 0 40 IJAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(OC4CCCC4)cc3)n2)cc1 225832023 VYTIHWHCVJMCGU-UHFFFAOYSA-N 438.553 4.943 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257290086 QBNFLYKNURTWBL-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB O=C(N1CCC[C@@H](Cc2cccc3ncccc23)C1)C1(c2ccccc2F)CCOCC1 257319942 VURSEKCABLIJOS-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB CC1(C(=O)N2CCC[C@@H](Cc3ccnc4ccccc34)CC2)CCN(c2ncccn2)CC1 257324575 WPHVJYUYLCOAKD-OAQYLSRUSA-N 443.595 4.503 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1nc([C@H]2CCCN2Cc2ccccn2)n2ccccc12 306143785 YMBMOBFAUSWQKQ-XMMPIXPASA-N 439.563 4.729 0 40 IJAB CCc1ccc(N(CC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)S(C)(=O)=O)cc1 408616800 CCXREUYNTVYKLT-UHFFFAOYSA-N 449.576 4.782 0 40 IJAB CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccccc1 408842406 JVVGIGMJZREYCI-RCCKNPSSSA-N 427.456 4.957 0 40 IJAB CC[C@H](C)n1c(C)c(/C=c2\sc3nc(C)c(C(C)C)c(=O)n3c2=O)c2cccc(C)c21 409046007 QUURPCKYKCONNQ-DKNZLLBESA-N 435.593 4.638 0 40 IJAB CCCCCNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 409410695 ZWCCETRPSMQWHQ-UHFFFAOYSA-N 443.396 4.804 0 40 IJAB Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@H](c5ccccc5)[C@H]5CCC[C@@H]54)c3)cc21 521086491 RYQBEUAQQCDSMZ-ZLNRFVROSA-N 438.531 4.749 0 40 IJAB CC1CCN([C@@H](CNC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c2ccccc2)CC1 524502237 UPBPKCVVONLBRQ-ZEQRLZLVSA-N 431.584 4.883 0 40 IJAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)C1 643570414 DRCGPJZJQKQPEC-UHFFFAOYSA-N 438.587 4.714 0 40 IJAB COc1ccc(C(=O)COc2ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)cc1 1237912 RRTXQKCXVCQSTM-UHFFFAOYSA-N 446.455 4.748 0 40 IJAB biogenic Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)n2)o1 1364684 NYFSZNBZZSNOFW-MRXNPFEDSA-N 429.542 4.504 0 40 IJAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC 1413699 SMGQPVORWPUSAZ-RUZDIDTESA-N 448.544 4.730 0 40 IJAB CCCCOC(=O)CCCCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2062951 JHEQNBXYJAKOBB-CVQXOBEKSA-N 445.559 4.782 0 40 IJAB Cn1nc(-c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O 2428486 QOEZSQBLJWKRAF-UHFFFAOYSA-N 437.543 4.695 0 40 IJAB CCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 5236251 UIFRPENUNBJPJG-UHFFFAOYSA-N 427.497 4.618 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9309469 HAPRXKAFVZKESD-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB CC(C)(C)c1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1 9408910 XNARGZFWVCNTQI-UUOWRZLLSA-N 431.536 4.804 0 40 IJAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)c3cc4c(s3)CCCCC4)n2)cc1 9460188 GNBHLYNDJMUVQC-UHFFFAOYSA-N 432.592 4.796 0 40 IJAB CN1CCC2(CC1)C[C@H](NC(=O)CCc1ccc(-c3ccccc3)o1)c1ccccc1O2 9465016 YTODRCVRNNJRIG-QHCPKHFHSA-N 430.548 4.984 0 40 IJAB COc1ccc([C@H](CNC(=O)c2ccc(COc3ccccc3)o2)N2CCCCC2)cc1 9467497 XSDBSSIKKIQRIY-DEOSSOPVSA-N 434.536 4.824 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1NC(=O)c1ccco1 9632963 LDSHCBCHYHNGLP-UHFFFAOYSA-N 447.274 4.943 0 40 IJAB COc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1 9641415 YHTVWYAOCLXGMF-UHFFFAOYSA-N 446.528 4.830 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@@H]1CC(c3ccccc3)=NN12 10214309 SZGPUAHFKBFGHM-NRFANRHFSA-N 435.524 4.577 0 40 IJAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccccc3CC)c2C)c(C)o1 12416056 FYPABCFNRAFYAO-UHFFFAOYSA-N 445.523 4.812 0 40 IJAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)Cc3cccs3)n2)cc1OC 12442296 WDFREOVGSQWOSO-UHFFFAOYSA-N 440.550 4.564 0 40 IJAB COc1ccc(COC[C@H](O)Cn2c([C@@H](C)Oc3ccccc3)nc3ccccc32)cc1 12506869 PPKDLALMYMYESJ-TZIWHRDSSA-N 432.520 4.763 0 40 IJAB O=C(Cc1csc2nc(-c3ccccc3)cn12)NCc1ccc(OC(F)(F)F)cc1 12550880 IIAYPBVEEOPCMD-UHFFFAOYSA-N 431.439 4.820 0 40 IJAB CN(CCC(=O)Nc1ccc(Cl)cc1F)CC(=O)Nc1c(Cl)cccc1Cl 12888630 RGLRTGNTVYOASK-UHFFFAOYSA-N 432.710 4.685 0 40 IJAB CC(=O)c1ccc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1 12909436 MNNRFHPOHJBBOY-UHFFFAOYSA-N 429.398 4.532 0 40 IJAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(C)n1C1CC1 12918755 FPTJXRVIVXUMIB-UHFFFAOYSA-N 437.565 4.513 0 40 IJAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)CC1 12924840 UKFRFQAWXTULAC-UHFFFAOYSA-N 437.512 4.598 0 40 IJAB COc1ccc([C@@H](NC(=O)COc2ccc(Br)cc2)c2ccccc2)cc1 12978088 BNJLCLJAPCHTOO-QFIPXVFZSA-N 426.310 4.742 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2cccc(C)c2)cc1)S(=O)(=O)c1ccc(C)cc1 13585279 IKBAISCGNVSZQF-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CN(C)C(=O)[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)n1C)c1ccccc1 14201065 SUCXPCUMKVXARR-LJQANCHMSA-N 435.574 4.584 0 40 IJAB C[C@@H]1CCCCN1C[C@@]1(C)COc2c(Br)cc(Br)cc2C1=O 16608973 LPOZMPDPRTXQTO-DIFFPNOSSA-N 431.168 4.667 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c(Cl)c1 17099219 VXGWIUIXYIJGTK-UHFFFAOYSA-N 434.879 4.775 0 40 IJAB O=C(NCc1cccc(F)c1)c1cc([C@H]2CCCN(Cc3ccnc4ccccc34)C2)no1 19376085 RPIWKABZGXLTAV-FQEVSTJZSA-N 444.510 4.672 0 40 IJAB CC(C)Nc1ncc(-c2cccnc2)c(C2CCN(Cc3cnc(C(C)C)nc3)CC2)n1 19454014 AWYVLOOPTUZUKB-UHFFFAOYSA-N 431.588 4.652 0 40 IJAB C[C@H](CC(=O)N1CCC[C@H](c2nc(Nc3ccccc3)n3ccsc23)C1)n1cccn1 19455184 UBATVIMKZYNDPI-MSOLQXFVSA-N 434.569 4.693 0 40 IJAB O[C@@H](COc1ccc2ccccc2c1)CN1CCN(c2cc(Cl)ccc2Cl)CC1 19840601 NWHIFAHFCOCWBT-HXUWFJFHSA-N 431.363 4.709 0 40 IJAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)C1 20049383 UFXDMQKMCIDSMB-NHCUHLMSSA-N 426.626 4.956 0 40 IJAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1 20451872 KPNWVCXBOUCEJO-OAHLLOKOSA-N 446.931 4.795 0 40 IJAB O=C(OCCOc1c(Cl)cccc1Cl)C1CCN(C(=O)Nc2ccccc2)CC1 21179286 CKRCXBDQULQYJH-UHFFFAOYSA-N 437.323 4.860 0 40 IJAB CCc1nc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)cs1 23354938 ZTLQVWGLHDOXBI-UHFFFAOYSA-N 439.562 4.714 0 40 IJAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c1ccccc1Br 23525935 LXGUTKWIITZLGM-JXFKEZNVSA-N 431.374 4.779 0 40 IJAB CCCc1ccc([C@H](NC(=O)CN2C(=O)CCOc3ccccc32)c2cccs2)cc1 24648310 MOUDSXWCZIINBD-VWLOTQADSA-N 434.561 4.722 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1occc1COc1ccccc1 24736348 RWYOVSWSXVCHAP-UHFFFAOYSA-N 433.291 4.876 0 40 IJAB Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1Cl 29788359 ODVNDANAFLIJEZ-UHFFFAOYSA-N 435.749 4.902 0 40 IJAB O=C(c1ccc(Br)o1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 31938142 KDPKICNHDLKEDD-UHFFFAOYSA-N 431.355 4.729 0 40 IJAB O=C1CCc2cc(OCC(=O)N[C@@H](c3ccccc3)c3cc4ccccc4o3)ccc2N1 32906589 DXKVZYRUULOMOB-SANMLTNESA-N 426.472 4.602 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CC=C(c4ccccc4)CC3)cc2)c1 32994461 AFMURJQTBOPOAZ-UHFFFAOYSA-N 442.515 4.642 0 40 IJAB CC(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1 33249290 UJANMLJSNRZWLV-UHFFFAOYSA-N 440.540 4.956 0 40 IJAB O=C(CSc1nc(COc2ccccc2)nc2ccccc12)c1ccc2c(c1)OCCO2 35292067 FCCDRZPHVKHYNL-UHFFFAOYSA-N 444.512 4.955 0 40 IJAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2Oc1ccc(OCc2ccccc2)cc1 35682881 DFARPOCNBMVFRJ-QHCPKHFHSA-N 432.520 4.687 0 40 IJAB COc1cc(NC(=O)CCSc2ccccc2Br)cc(OC)c1OC 40106482 ZSMWSJFVKKHHPC-UHFFFAOYSA-N 426.332 4.596 0 40 IJAB O=C(/C=C/c1ccco1)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316497 KWNKVGNHCYYXAU-CSKARUKUSA-N 431.311 4.506 0 40 IJAB CCc1ccccc1NC(=O)CSC1=NN(CC)CC(Oc2ccc(Cl)cc2)=N1 57401852 JUDJIFZROXOBDB-UHFFFAOYSA-N 430.961 4.658 0 40 IJAB C[C@H](Sc1ccc(Br)cc1)c1nc(CCn2nnc3ccccc32)no1 97377783 VAEXPQKEXDZOMA-LBPRGKRZSA-N 430.331 4.673 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 222394378 XUJROKGIQQITDU-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 223283532 YGCVEORDMDSQRL-NHCUHLMSSA-N 426.973 4.529 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223544512 FPVRHEUSMNEQJC-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1C 223969817 JVTYDTLYWAXTGE-JOCHJYFZSA-N 426.513 4.816 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 224078257 AWICTFYLULIYFG-GOSISDBHSA-N 430.589 4.781 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3cc(C)ccc3C)c2)cc1 224148582 HLDPIDXZRMSUDY-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224274709 BKPOPGWPFXSGCQ-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)n1-c1cccnc1 224427747 IAXPZBCQSHDMDA-DHIUTWEWSA-N 429.524 4.892 0 40 IJAB COc1ccccc1N1[C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)[C@H]2CC1(C)C 257204062 ASXBLQLRZHHVEE-UPVQGACJSA-N 444.579 4.602 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2ccc(OCc3ccccc3F)cc2)cc1 257334010 YEDAAFSTUFMZKE-UHFFFAOYSA-N 441.524 4.821 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1 260930933 LHWFSAIFOJGHIC-LJQANCHMSA-N 448.588 4.800 0 40 IJAB O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 261828135 BDVFQIOWTQUFQE-AALWMKDKSA-N 426.491 4.734 0 40 IJAB O=C(C(=O)N1CCN(c2ccccc2)CC1)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408635880 IWJGIDDFHFSQJL-UHFFFAOYSA-N 443.934 4.791 0 40 IJAB Cc1c(F)cccc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)o1 409008250 XGRVSCHAFISFEZ-UHFFFAOYSA-N 427.501 4.706 0 40 IJAB Cc1cc(C)c(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@@]2(O)C(F)(F)F)c(C)c1 409119899 UGCNVYFYQPHYLR-PNLZDCPESA-N 440.506 4.902 0 40 IJAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3ccccc23)C1=O 409142248 XDJIFBZWWPZVIE-RHTHQAGFSA-N 439.581 4.879 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C 409331706 OMOYQWBOBSUPAF-UHFFFAOYSA-N 445.386 4.846 0 40 IJAB CCC[C@H](C)NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 409411023 SKYHQWMNCWSDKX-HNNXBMFYSA-N 443.396 4.802 0 40 IJAB C[C@@]1(O)CCN(Cc2cccc(F)c2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 514289829 OXKZSDRUXPBIIZ-WPFOTENUSA-N 442.531 4.523 0 40 IJAB biogenic,in-vitro COC[C@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 606371822 AILOJCUWXHMRDV-AWEZNQCLSA-N 433.430 4.716 0 40 IJAB COc1ccccc1N1C[C@H](C(=O)N2CC[C@@H](c3ccccc3)c3ccccc32)CC1=O 1615055183 IISFYXPZWHMOAF-RTWAWAEBSA-N 426.516 4.617 0 40 IJAB Fc1cccc(CN2CCn3cccc3[C@H]2c2ccccc2)c1I 1621183344 ATGZSIWXUPYWIE-HXUWFJFHSA-N 432.280 4.837 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc(OCC)c1OCC 849422 VBOOUDVKVICNFA-UHFFFAOYSA-N 448.947 4.625 0 40 IJAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 886964 DJPJVAGFVRCAHM-UHFFFAOYSA-N 445.976 4.611 0 40 IJAB O=C(c1ccccc1F)N(Cc1cccnc1)Cc1cc2cc3c(cc2nc1Cl)OCO3 1367947 ZINLMWPUROAPRF-UHFFFAOYSA-N 449.869 4.994 0 40 IJAB COc1ccccc1Cc1cc(Nc2ccccc2OC)n(C(=O)c2ccccc2OC)n1 1414062 LXRNBAIKMKXRQH-UHFFFAOYSA-N 443.503 4.932 0 40 IJAB O=C(O)[C@H](Oc1ccc(Cl)cc1Cl)[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O 1732364 FJKIOAJAOXNMRK-ZIAGYGMSSA-N 440.062 4.664 0 40 IJAB CCOc1ccc(-c2nnc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)cc1 1735419 CBEMQUKIKNRJLU-UHFFFAOYSA-N 444.582 4.522 0 40 IJAB CCOC(=O)c1cccc(NC(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)c1 2093213 HJFXVQSNEQUSPX-UHFFFAOYSA-N 433.460 4.904 0 40 IJAB biogenic COc1ccc(OC)c([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2254133 ZQNJUTGCRCBBIN-FQEVSTJZSA-N 448.500 4.633 0 40 IJAB Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)C(C)C)cc1 3144148 CXOHAZSALSDTDK-DEOSSOPVSA-N 443.547 4.949 0 40 IJAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(OCc2ccccc2)cc1 3272507 SLBYNQOEQWFUFD-UHFFFAOYSA-N 446.528 4.990 0 40 IJAB Cc1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 3296548 WLGJXFMLBLIUIO-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccccc1Br 3334434 SRZHKXXKGMUZOF-UHFFFAOYSA-N 449.654 4.832 0 40 IJAB O=C(/C=C/c1cccc(Br)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3335270 LNFBRQABMWEYIE-BQYQJAHWSA-N 439.275 4.830 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cccnc1 3486972 NRRWFCGTRQLRRL-GOSISDBHSA-N 429.549 4.607 0 40 IJAB Cc1ccc2nc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)sc2c1 8898184 AYHWAZWDLIUILG-UHFFFAOYSA-N 427.580 4.990 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)c1 9064869 PBRBYTIVXSVONU-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB CC(C)(C)NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1Cl 9090405 YTPBWSSUNYVTQQ-SFQUDFHCSA-N 435.749 4.788 0 40 IJAB CCn1c(SCC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)nnc1-c1cccs1 9125679 NFWAXSPUGWVZMX-SFHVURJKSA-N 440.598 4.508 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cccc(Cl)c1C)S2 9196925 ZAHFGISURUBCRB-RBUKOAKNSA-N 427.961 4.509 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)NC1CCCC1 9218570 XEYJHJOLRIXCFX-UHFFFAOYSA-N 431.627 4.603 0 40 IJAB COc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(F)cc2)cc1 9390839 PAKGJHVOQSUAFS-UHFFFAOYSA-N 448.523 4.637 0 40 IJAB Cc1ccccc1C(=O)NCCn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 9391841 QZRLHTBYRPHNCF-UHFFFAOYSA-N 449.620 4.921 0 40 IJAB Brc1ccc(OCc2nnc3sc(-c4ccc5ccccc5n4)nn23)cc1 9486161 ZBMDZXZOWDSKOC-UHFFFAOYSA-N 438.310 4.743 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccnc3Cl)c3ccccc3n2)cc1 9631191 RQNBASSMQIUUKA-UHFFFAOYSA-N 447.878 4.754 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccccc1)Cc1ccccc1 9670923 UJPKDABMSIORMG-UHFFFAOYSA-N 444.560 4.597 0 40 IJAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccccc1C(=O)Nc1ccccc1 9738674 VUPVXCKHMNBKTK-UHFFFAOYSA-N 429.476 4.766 0 40 IJAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCc1cccc2cccnc12 10865498 BQEQSSQCXRANNP-KRWDZBQOSA-N 432.423 4.800 0 40 IJAB Cc1c(OCC(=O)N2CCc3ccccc3C2)ccc2c(-c3ccccc3)cc(=O)oc12 11692373 PMCUALIKUAETRV-UHFFFAOYSA-N 425.484 4.732 0 40 IJAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 12039828 RRVRXHNBJQCHBR-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB Cc1c(S(=O)(=O)c2ccccc2)c(NC(=O)COc2ccccc2)n(C(C)C)c1C 12322137 CIQYGCKGAYXBHV-UHFFFAOYSA-N 426.538 4.536 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C)N1C(=O)c2ccccc2C1=O 12384990 WVYOPITZNFHVDY-BSRJHKFKSA-N 439.515 4.650 0 40 IJAB CC[C@H]1c2ccsc2CCN1C(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S 12794189 LJXSHAKCIKZZNY-KRWDZBQOSA-N 428.583 4.604 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccco1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870722 YOISSCIETIADAI-JOCHJYFZSA-N 446.532 4.731 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1cccc(Cl)c1 12870920 COSUFCQVIZCDAI-GOSISDBHSA-N 446.960 4.786 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(C)c2)c1 12882588 ZXNBEYDOJVDHIB-UHFFFAOYSA-N 436.533 4.520 0 40 IJAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(CC(C)C)C2CC2)cc1OC 12898454 GVJJLQNWCSJDOX-HXUWFJFHSA-N 441.597 4.563 0 40 IJAB COc1ccc(-c2nc(NC(=O)c3cc(Br)c(O)c(OC)c3)sc2C)cc1 12982099 LQPGBZNGEZXUHS-UHFFFAOYSA-N 449.326 4.856 0 40 IJAB CCCCc1noc([C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2C[C@@H]2CCCO2)n1 13009270 XPXWEDDEEOVCKO-YJBOKZPZSA-N 443.573 4.712 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C(C)C)c1C 13014653 FNXIRTBGKAUZQL-UHFFFAOYSA-N 431.945 4.753 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21 13584051 LWSOWBALSZNRTB-UHFFFAOYSA-N 446.878 4.713 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(OCc3ccccc3Cl)cc2)cc1OC 13687555 IRONRCSIADIMIS-UHFFFAOYSA-N 425.912 4.909 0 40 IJAB CSc1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 13845218 VFOQBVYKMWQRPP-LLVKDONJSA-N 433.382 4.509 0 40 IJAB Nc1c(Cl)cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1Cl 14135941 DOEDEJJCGYRDAO-IBGZPJMESA-N 428.319 4.555 0 40 IJAB CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c([C@H](CC)OC(C)=O)cc(=O)oc12 14586074 CIJFRPODNXMJFU-GUYCJALGSA-N 430.497 4.956 0 40 IJAB endogenous,in-man O=C(Cn1cnc2ccccc2c1=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 14596054 ADJODKYKVSQXNL-UHFFFAOYSA-N 438.512 4.826 0 40 IJAB O=C(Nc1ccccc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 15675946 NDJLCTPANWLKQL-QFIPXVFZSA-N 436.475 4.944 0 40 IJAB biogenic,in-vitro COc1ccc(CN(C(=O)Nc2ccccc2C)c2nnc3n2CCCCC3)cc1OC 16769888 AMXGQORCILXJAQ-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB CCCCc1ccc(-c2csc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(N)=O)cc1 17096025 DPJSTFPWGNASRH-IAGOWNOFSA-N 428.554 4.686 0 40 IJAB Cc1noc(C)c1C(=O)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19580046 ADKJSUZMKAITDV-NRFANRHFSA-N 440.507 4.864 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc(C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)n1 19691571 PCXYJWINLUYAFR-UHFFFAOYSA-N 434.971 4.866 0 40 IJAB Cc1nc(CN(C)C[C@@H]2CC=CCC2)nc2c1CCC(=O)N2CCc1c[nH]c2ccccc12 19698417 PYELUKDAANUFKJ-HXUWFJFHSA-N 443.595 4.576 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21 20765869 SRHBCZVTCRBTPX-UHFFFAOYSA-N 426.582 4.671 0 40 IJAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N[C@@H](C)c4ccccc4)ccc32)cc1 20765946 CWMLAXSINLXIRZ-IBGZPJMESA-N 434.561 4.628 0 40 IJAB CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 20766772 PVNUBBARXJTBDH-UHFFFAOYSA-N 438.524 4.782 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OCC)cc1 20802731 GHJGQCZFUMGEOB-DHIUTWEWSA-N 449.551 4.596 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 22510027 DMFNCZSNZPZYKB-UHFFFAOYSA-N 427.353 4.561 0 40 IJAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 30032135 HIKUNJXNWSAOIT-UHFFFAOYSA-N 442.500 4.579 0 40 IJAB CC[C@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1)c1ccc(OC)cc1 30866229 ARHXVROMUQDNKT-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 30939526 MVRHOZOGVHWILM-UHFFFAOYSA-N 448.394 4.984 0 40 IJAB O=C(c1ccc(Br)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F 32101184 JLODVHDSWLFPIE-MRXNPFEDSA-N 447.638 4.604 0 40 IJAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33160165 KXXUQAHDBUZXQH-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB FC(F)(F)c1cccc(-n2nnnc2C2(Nc3ccc4c(c3)OCCO4)CCCCC2)c1 35622782 ZSFMHKVGTXDRFI-UHFFFAOYSA-N 445.445 4.724 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccc(C)s3)C(C(=O)OC(C)C)=C2C)cc1OC 40050435 GLRGGHRQDGYQKD-FQEVSTJZSA-N 446.594 4.735 0 40 IJAB O=C(Nc1ccccc1Br)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1 40128118 VZAMIKPUXOMWMR-LBPRGKRZSA-N 428.252 4.718 0 40 IJAB O=C(NCc1ccccc1)C1CCN(Cc2cc(Cl)ccc2OCc2cccnc2)CC1 40135435 WKFIAFDZGKPLSX-UHFFFAOYSA-N 449.982 4.842 0 40 IJAB CC(=O)NC1(c2noc(CCC(=O)Nc3cc(Cl)cc(Cl)c3)n2)CCCCCC1 48302647 XFJBVVOVRYJYRY-UHFFFAOYSA-N 439.343 4.633 0 40 IJAB CCc1ccc(CNC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1 48991334 ALYOVXJNSGSRHN-UHFFFAOYSA-N 448.997 4.719 0 40 IJAB COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3nc(C)ccc23)cc1Cl 49004895 HMXOBGNLOOZOEJ-UHFFFAOYSA-N 428.945 4.533 0 40 IJAB C[C@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc2ccccc12 58170325 ZPKQWESDZFIJLH-HNNXBMFYSA-N 439.441 4.729 0 40 IJAB Cc1nc2c(c(N(Cc3ccccc3)C[C@H]3CCCO3)n1)CN(Cc1ccccc1)CC2 72347595 FNQQSJYLIYCXGB-XMMPIXPASA-N 428.580 4.529 0 40 IJAB COC(=O)N1CCc2ccc(Br)cc2[C@@H]1C(=O)Nc1c(C)cc(C)cc1C 77200086 BVNHFTWSJUVPKS-LJQANCHMSA-N 431.330 4.679 0 40 IJAB COc1ccc(-c2nc(C(=O)N3C[C@H](O)C[C@H]3c3ccc(C(F)(F)F)cc3)cs2)cc1 89455353 KCZKKVOUTFHOJN-APWZRJJASA-N 448.466 4.786 0 40 IJAB COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1ccc(Br)cc1 108918259 XUBKTQVUSNLSBP-QPJJXVBHSA-N 442.103 4.897 0 40 IJAB O=C(Nc1cc2s/c(=N\c3ccccn3)n(-c3ccccc3)c2oc1=O)c1ccccc1 110128849 FGWYLRVXGQWPSO-PNHLSOANSA-N 440.484 4.525 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O 113963337 LOMFPKDASJICTK-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223062099 BARRZFDPNJPXQX-ZHRRBRCNSA-N 449.016 4.641 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 223234442 VOIJBKVSNJSDGX-QGZVFWFLSA-N 437.005 4.634 0 40 IJAB Cc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c(C)c1 224156563 LAXOUEPVTOZYFU-UHFFFAOYSA-N 426.513 4.828 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224422652 KXGHLNOKAKPINL-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(C)cc1 224471027 HDHOWQSVKXBNFZ-UHFFFAOYSA-N 430.548 4.935 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1F 224891956 XTCXLTCIGCBUSI-PKTZIBPZSA-N 429.524 4.892 0 40 IJAB COc1cccc([C@@H](CC(=O)O)NC(=S)Nc2cccc(-c3csc(C)n3)c2)c1 225218948 MKZCLCQVKGCWRQ-GOSISDBHSA-N 427.551 4.630 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(C)o1 225541212 RPGBGCOFCUDFES-DHIUTWEWSA-N 434.565 4.547 0 40 IJAB Cc1cc(C)nc(Nc2ccc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)cc2)n1 225913274 VLWIMRILTYZVJA-UHFFFAOYSA-N 446.942 4.881 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)s1 257241807 HZRDEFVOYVOEDT-KRWDZBQOSA-N 429.973 4.941 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257329012 XIAIXMCUKHMJIQ-GOSISDBHSA-N 448.473 4.954 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1 408629766 HPUSEHYUBSVKER-UHFFFAOYSA-N 438.549 4.616 0 40 IJAB COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 408971250 HWAYWBYOYMUXPP-UHFFFAOYSA-N 440.849 4.858 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1Cl 409235909 QLIIKACXRHZNQR-CXUHLZMHSA-N 437.304 4.677 0 40 IJAB CCOC(=O)c1sc2[nH]c([C@H](C)N[C@@H](C)c3ccccc3OC(C)C)nc(=O)c2c1C 572621645 IETQKMGDAMKIBZ-GJZGRUSLSA-N 443.569 4.669 0 40 IJAB CSCCc1ccc(NC(=O)N[C@H]2CCN(c3ccccc3Br)C2)cc1 609554537 WSYZPSSNLIVTHY-KRWDZBQOSA-N 434.403 4.755 0 40 IJAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCc1cnn(C)c1 643582332 SRMOBFCRUYOSNK-DEOSSOPVSA-N 446.595 4.801 0 40 IJAB O=C(c1cc(Br)cc(N2CCCC2)c1)N1CCCC[C@H]1Cc1ccc(O)cc1 1159112920 YOQHHVJMWJIPDQ-FQEVSTJZSA-N 443.385 4.992 0 40 IJAB CCC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1 1186324035 QMMSUIXJDRKDEZ-UHFFFAOYSA-N 432.561 4.553 0 40 IJAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 648837 FNLJTZLEZIVBHI-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 829725 DGADZIXJYCDISR-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 885260 KFOGPMFAJVAWOC-UHFFFAOYSA-N 449.576 4.765 0 40 IJAB CCOC(=O)C(C)(C)Sc1nnc(COc2ccccc2C)n1Cc1ccccc1 916340 HJZWBCNKHCLUFJ-UHFFFAOYSA-N 425.554 4.648 0 40 IJAB COc1ccc(Br)cc1/C=C1\N=C(c2ccc(Br)cc2)OC1=O 1509610 XEKVDYQPWQVAIC-ZROIWOOFSA-N 437.087 4.565 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccccn2)cc1 2240962 FFFXRFYUIOFXFT-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(F)cc3s2)c1 2639599 JLWBUDQLZOFPHK-UHFFFAOYSA-N 441.509 4.513 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1ccccc1 2691748 LIIVQUPNMPCVEW-UHFFFAOYSA-N 439.920 4.545 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)cc1 2719985 SYRIRJCOZZLCBZ-UHFFFAOYSA-N 443.981 4.573 0 40 IJAB CC(C)(CNC(=O)/C=C/c1ccc(Cl)cc1)CNC(=O)/C=C/c1ccc(Cl)cc1 2748306 VVEIXNOIRHCJCC-FNCQTZNRSA-N 431.363 4.979 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2C(C)C)cc1 3338190 DZPOPRFMQLSIKF-UHFFFAOYSA-N 448.495 4.867 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1OC 3486880 KWNONYGWVUTCIL-UHFFFAOYSA-N 446.532 4.630 0 40 IJAB O=c1[nH]c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2c1CCCC2 6143468 XQQCXYYNGFNALC-UHFFFAOYSA-N 435.936 4.962 0 40 IJAB O=C(CCOc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 8694073 WLTALOCIIXLGNM-UHFFFAOYSA-N 430.913 4.548 0 40 IJAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 8831476 KUPHGYCKNDGNCJ-UHFFFAOYSA-N 440.750 4.578 0 40 IJAB CC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)CC1 8832545 PACWYRICSMUZPS-ACCUITESSA-N 449.938 4.920 0 40 IJAB CCc1cc2c(CSc3nnc(-c4ccccc4Cl)n3C)cc(=O)oc2cc1O 9119748 OZYXVDSXQHXWJL-UHFFFAOYSA-N 427.913 4.802 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9187028 PKSVZBCGMMPKEL-OAQYLSRUSA-N 434.423 4.767 0 40 IJAB CCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9197107 PNTXWNUXXXUDNC-PMACEKPBSA-N 441.988 4.763 0 40 IJAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2)cc1 9237147 UWIBFTMYKONKAA-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)c3ccc(C4CCCCC4)cc3)C2=O)cc1 9245030 TVCSPEMLWOXZTI-HHHXNRCGSA-N 448.563 4.869 0 40 IJAB O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccccc1C(F)(F)F 9415035 UOOLYZSIRZLRFU-UHFFFAOYSA-N 447.417 4.680 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(OC(C)C)c1)N(c1cc(C)on1)C3=O 9446582 PUMPMHNIBFHNHL-JOCHJYFZSA-N 430.460 4.935 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1 9466084 RRXGDLFJQUBPRF-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCS[C@@H]1c1ccccc1F 9496260 LILDXKIMMIXFIG-LJQANCHMSA-N 446.598 4.847 0 40 IJAB CCCCCOC(=O)CSc1nc(-c2ccc(OC)cc2)nc2c1COC(C)(C)C2 9510386 VRKMTVIAHLLKSV-UHFFFAOYSA-N 430.570 4.829 0 40 IJAB O=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccc(Cl)cc3)c12 9562328 ZKGYRXJHDLIOGI-UHFFFAOYSA-N 436.968 4.627 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCC4)ccc2C)cc1 9595636 OSTUCHKQWLCQRV-UHFFFAOYSA-N 442.562 4.607 0 40 IJAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)C1=O 9634000 YYIWMYBJXPKNNK-AREMUKBSSA-N 439.471 4.506 0 40 IJAB CCCC[C@H](CC)CNC(=O)C[C@@H](C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 9851250 XSKBTAGHMZWEOP-UXHICEINSA-N 436.040 4.738 0 40 IJAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1)C1CC1 10021971 WPTLYJBEHAVNCY-UHFFFAOYSA-N 426.925 4.950 0 40 IJAB Cc1cc2nc(N(Cc3ccccn3)C(=O)[C@@H]3COc4ccccc4O3)sc2cc1C 10187717 ZINUDONHTUCTLE-NRFANRHFSA-N 431.517 4.681 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(C)cc1 10233160 MPLLBDDNSZJYQV-DEOSSOPVSA-N 432.564 4.995 0 40 IJAB CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 10294626 GIHFUNXOQFHBDY-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB CCC[C@@H](C)NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10365086 QXXXASUONAYGKB-CQSZACIVSA-N 443.396 4.878 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]1 10475505 HLVXVAPCOAYWRT-UHFFFAOYSA-N 442.850 4.883 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1 10862845 KHRKUAULWYLLDG-DEOSSOPVSA-N 427.500 4.577 0 40 IJAB CCN(C(=O)CSc1nnc(C(C)C)n1Cc1ccco1)c1nc2ccccc2s1 10933788 DUCSBWBLPVNQJF-UHFFFAOYSA-N 441.582 4.798 0 40 IJAB CC(C)(C)Nc1c(C2CCN(C(=O)Cc3cc(F)ccc3F)CC2)nc2ccccn12 12087470 GSLBRXKYABHZQX-UHFFFAOYSA-N 426.511 4.772 0 40 IJAB Cn1ccnc1C1(O)C[C@@H]2CC[C@H](C1)N2C(=O)N1c2ccccc2Sc2ccccc21 12114346 FMRKKFFKHLULPV-LDSCYUJKSA-N 432.549 4.657 0 40 IJAB CCCOc1ccccc1CN1CCC(O)(Cn2cccc3cc(C(F)(F)F)nc2-3)CC1 12158842 IOYDCNIPUMZCPL-UHFFFAOYSA-N 447.501 4.823 0 40 IJAB COc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)cc1 12414520 TZIOTJBGKNHCHT-UHFFFAOYSA-N 437.858 4.503 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 12554053 JMQRUCSXGHPCAT-UHFFFAOYSA-N 427.533 4.549 0 40 IJAB O=C(CSC(=S)N1CCCCC1)Nc1nc2ccc(Br)cc2s1 12585254 GFTVVWDASWTJAT-UHFFFAOYSA-N 430.418 4.501 0 40 IJAB COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1Cl 12773074 FDCIQDWHAUSZOC-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1cc(C(=O)CSc2nc(-c3ccccc3)cs2)c(C)n1[C@H]1CCS(=O)(=O)C1 12808443 XQTQSDLQLZVJBY-KRWDZBQOSA-N 446.619 4.563 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCSc1ccc(F)cc1 13012362 KFVSPYPNAVAPFP-UHFFFAOYSA-N 428.451 4.814 0 40 IJAB Cc1nnc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@H](C)C4)s1 13065311 PMPMVRQJCQNJNI-JTQLQIEISA-N 433.628 4.830 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)c(Cl)c2)c1C 13072683 LMKJXEGZBKGWPL-QGZVFWFLSA-N 435.351 4.870 0 40 IJAB CC(C)(C)c1ccc(C(=O)O[C@@H]2c3ccccc3C[C@H]2NS(=O)(=O)c2ccccc2)cc1 13131802 CRXUTYKGPPFVNY-DNQXCXABSA-N 449.572 4.785 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 15643722 HCYQBIOEHOPZMW-UHFFFAOYSA-N 439.492 4.983 0 40 IJAB CCOc1ccccc1NC(=O)c1sc(=S)n(-c2cc(OC)ccc2OC)c1N 17316088 IFMZYEUXIIJMSC-UHFFFAOYSA-N 431.539 4.519 0 40 IJAB COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 19568937 XJPMIMWIIYHBCB-CJFMBICVSA-N 433.527 4.613 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)CC[C@H]2CCCO2)C1 19579045 KAOSRDGTVZRJKC-NAKRPHOHSA-N 448.607 4.552 0 40 IJAB COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCCN(Cc3ccccc3Cl)C2)N(C)C1 19587551 FJMHRDVMGPGWHF-VIZSFHNOSA-N 442.003 4.520 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 19633123 VFDYJUCVNZHCNW-UHFFFAOYSA-N 441.270 4.812 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@@H]3CCCN(C(=O)CCc4cccc(Cl)c4)C3)ccc12 19742269 RVXNUGFAJHVBMN-QGZVFWFLSA-N 425.964 4.770 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)cc1C 19934565 IZICMWZJAGMEOA-UHFFFAOYSA-N 446.931 4.827 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@H](c1cccc(OCc3cccc(F)c3)c1)CC(O)=N2 20732347 DNZLVJNIOSXHAO-FQEVSTJZSA-N 429.455 4.812 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 20802599 IZPGHANTJVZKPQ-LEWJYISDSA-N 439.943 4.851 0 40 IJAB CCCCn1nc(C)c2c(C(=O)N3CCN(Cc4cccc(F)c4)CC3)cc(C3CC3)nc21 22528782 LGPUABNIZPQQSC-UHFFFAOYSA-N 449.574 4.514 0 40 IJAB CCc1sc(-c2nnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1C 22921592 OTFJHGNJLIEMFK-UHFFFAOYSA-N 439.610 4.596 0 40 IJAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc1F 23126778 JQWAVFAAFASIOL-UHFFFAOYSA-N 427.888 4.865 0 40 IJAB NC(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)cc1 23244068 GCWXEAUWIPHBBM-UHFFFAOYSA-N 430.895 4.603 0 40 IJAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ccc(-c2ccccc2F)o1 24945581 JDCQUMFDLOESIC-UHFFFAOYSA-N 433.483 4.692 0 40 IJAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(C)cc1 30864475 WSNKSUDHDDDYSG-XMMPIXPASA-N 436.577 4.842 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 31082199 UEMBDCWKYXJGFL-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1cc(Br)c(O)c(Br)c1 32116574 GOYZFUYSIRFHJR-UHFFFAOYSA-N 435.499 4.832 0 40 IJAB C[C@H](CCN1CCN(c2ccccc2)CC1)NC(=O)c1ccc(SC(F)(F)F)cc1 32915984 GXWYXORWXDRUQS-QGZVFWFLSA-N 437.531 4.629 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(-c3noc(-c4ccccc4)n3)cc2OC)cc1 33013093 KXTQYOVGZZBBFE-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB Cc1ccc(CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 38752951 FAEUMJUAVLHDQT-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CSc1nnc(CSc2nc3ccccc3c(=O)n2CCCc2ccccc2)s1 48302822 WLKMQJQZUDXQFD-UHFFFAOYSA-N 440.619 4.895 0 40 IJAB O=C(Nc1nnc(SCc2cn3ccccc3n2)s1)C1(c2cccs2)CCCC1 70635107 PLISKPIVHPMOQP-UHFFFAOYSA-N 441.607 4.990 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2cccc(O)c2)CC1 72393948 KQTQUOBIBPTFDV-UHFFFAOYSA-N 438.499 4.574 0 40 IJAB CC(C)(C(=O)NCCc1nc(-c2ccncc2)cs1)c1ccc(Br)cc1 78975612 MXURCTMUIGKPGE-UHFFFAOYSA-N 430.371 4.604 0 40 IJAB Cc1c(C(=O)NCc2ncoc2-c2ccccc2)cnn1-c1ccc(Br)cc1 79056266 ADLDRJVGSHOIMO-UHFFFAOYSA-N 437.297 4.528 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)N[C@@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)c23)c1C 104070650 KOWNOLZIVWITDV-IKICRFKJSA-N 433.556 4.847 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 222902249 DNOIQMBELLOHKE-QHCPKHFHSA-N 426.626 4.852 0 40 IJAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(Cl)cc2Cl)c2ccccc2O1 222944678 XXBTWCSZOCPURU-NRFANRHFSA-N 441.314 4.718 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223095384 AUFGIBUSICQFIA-KRWDZBQOSA-N 433.017 4.807 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 223357242 GDFLBLKBFVFPLS-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCC2)c1C 223719871 PBNHJSGITYWFDZ-XZOQPEGZSA-N 440.613 4.541 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 223815670 IOIHNAAAEPZVSB-JOCHJYFZSA-N 448.966 4.890 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223878638 GLJUWBRCQXQEQO-OAHLLOKOSA-N 439.408 4.947 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)cc1 223992014 XBKCOQFJYWLLMW-INIZCTEOSA-N 426.563 4.700 0 40 IJAB O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224017402 JBOIHDMRSBYHCE-UHFFFAOYSA-N 427.353 4.857 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)cc3)c(Cl)c2)cc1 224248966 QKTORZKLMYFPFN-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224299520 KHLHPKSWTGAPKO-JOCHJYFZSA-N 445.003 4.960 0 40 IJAB CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224574384 CNUJGLWNWPTSQJ-UHFFFAOYSA-N 442.512 4.767 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 224635257 VDEFKZVTMHGFGP-SFHVURJKSA-N 438.955 4.814 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224669945 QFVAMJPQNBGQOV-GOSISDBHSA-N 428.960 4.503 0 40 IJAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 224790654 AAUJBWDLYOLYIV-UHFFFAOYSA-N 443.994 4.603 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2n1Cc1ccccc1Cl 225798562 KLLXYBOFUOWPFF-UHFFFAOYSA-N 448.928 4.705 0 40 IJAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccccc2)n1 225928292 YWCDXAMICBWDLU-IBGZPJMESA-N 438.645 4.722 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253501031 PZNPHSFXILSZTM-JMJIVTJPSA-N 432.645 4.765 0 40 IJAB endogenous,in-man Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCN(C(=O)CCOc3cccc(F)c3)C2)n1 257226587 FLGWGWLFMTUOML-QGZVFWFLSA-N 438.478 4.592 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5cnccc5c4)C3)CCCC2)cc1 257339386 ZBMCDCQCIIEDFA-JOCHJYFZSA-N 444.575 4.773 0 40 IJAB CCOc1ccc(N(CCCC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1 260504005 BNNOTLJTUZXJRX-HSZRJFAPSA-N 446.613 4.535 0 40 IJAB CCc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 409025261 OTEOFXHIXLFGPS-UHFFFAOYSA-N 436.577 4.954 0 40 IJAB O=C1N/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1Cc1ccccc1F 409097986 HYOOXXFVSSDRBB-WOJGMQOQSA-N 434.452 4.539 0 40 IJAB COc1ccc(-c2nc(-c3cc4ccccc4n3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547212323 BXJBSOCTNDURNO-UHFFFAOYSA-N 427.460 4.878 0 40 IJAB biogenic CCOC(=O)c1cccc(NC(=O)c2ccc(Br)cc2Br)c1 682544 DQDADIZPIFVZOJ-UHFFFAOYSA-N 427.092 4.641 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1 884761 CPXALIKJYHCJAF-UHFFFAOYSA-N 429.549 4.622 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)c1 884924 QSZTYOAVCAYHAF-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(Cl)ccc3c(=O)o2)cc1 1726865 PGNBSJQWLPKLDJ-UHFFFAOYSA-N 426.881 4.618 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccccc1OCCOc1ccccc1 8723191 FDXNJYUBGCMERN-UHFFFAOYSA-N 430.504 4.633 0 40 IJAB Cc1oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc2c(=O)c1Oc1ccccc1 8745482 WAHKKCOULHDMOI-UHFFFAOYSA-N 441.483 4.857 0 40 IJAB O=C1CCc2cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc2N1Cc1ccccc1 8840704 ZEVVFNOCTPHNDI-UHFFFAOYSA-N 440.952 4.761 0 40 IJAB O=C(C[C@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1ccc(Cl)s1 8922482 GMBFGQKMSXCRPC-HSZRJFAPSA-N 425.937 4.842 0 40 IJAB O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)c1ccc(Br)o1 9136262 ZTTISBOBRSDHTI-UHFFFAOYSA-N 425.282 4.774 0 40 IJAB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N1CC=C(c2ccccc2)CC1 9167250 JQYZQNTUIIKAOI-UHFFFAOYSA-N 447.585 4.811 0 40 IJAB Cc1ccc(Cn2nc(C)c([C@H]3Nc4ccccc4C(=O)N3C[C@H]3CCCO3)c2C)cc1 9218078 VKEZAMPQFMZIOO-BWKNWUBXSA-N 430.552 4.602 0 40 IJAB COCCNC(=O)CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1 9674152 GIIRDUDNRWRCOG-UHFFFAOYSA-N 436.364 4.905 0 40 IJAB C[C@H](Sc1nnc(-c2ccccc2Br)o1)c1nc2ccccc2c(=O)[nH]1 9690541 USCQAHDGSGXKPB-JTQLQIEISA-N 429.299 4.589 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)cc1 9791718 ALGNAZOFBMYLKQ-GOSISDBHSA-N 448.548 4.589 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1NS(=O)(=O)c1ccccc1 10314763 ARFKTOMWIIEIOE-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CN2CCCC2)cc1 10359482 NCCJTAJBLIDRGM-UHFFFAOYSA-N 427.548 4.507 0 40 IJAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)cc12 12650170 LMWLKXYAEOMIPZ-ZIAGYGMSSA-N 445.972 4.995 0 40 IJAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)Cc1nc2ccccc2s1 12652105 ZEJSLAAPBYMUII-UHFFFAOYSA-N 448.514 4.986 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(CC(C)C)c2nc3ccccc3s2)c1 12789434 SYDIKBFVWAJKJU-UHFFFAOYSA-N 445.610 4.630 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1 12991030 QUTXSPMDKVCIJJ-UHFFFAOYSA-N 438.531 4.584 0 40 IJAB CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccncc1 13113161 RYWXGHKZKDBZQG-AWEZNQCLSA-N 436.566 4.603 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 13998045 GDQRCKHYWHXQLH-LJQANCHMSA-N 438.549 4.819 0 40 IJAB Cc1nc(-c2cccs2)sc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 14129152 OSQSCCSVUDPQEI-UHFFFAOYSA-N 447.607 4.607 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 14271885 BNCKYBUKRYCBHC-UHFFFAOYSA-N 447.988 4.720 0 40 IJAB COc1ccccc1-n1nnnc1S[C@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1 14728986 VNHMQVCRASAARD-LLVKDONJSA-N 448.430 4.593 0 40 IJAB COc1cc(/C=C2/SC(=N)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 15012150 MTVOZUBIENQNRD-XSFVSMFZSA-N 426.538 4.589 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 15398061 AVWAXNMTCXSDAJ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1cnc2c(C(=O)N3CCC(c4cc(-c5ccc(F)cc5)cc(C)n4)CC3)cnn2c1 19691218 SMCQCHLKCCDZSI-UHFFFAOYSA-N 429.499 4.567 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 20038966 RKYWYBMNBISGCQ-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB CCc1cccc(C)c1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 20063442 VKGJRDVWJHSOQZ-UHFFFAOYSA-N 432.545 4.735 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCC2=CCCCC2)S1(=O)=O 20063530 UAMAWINPQMAQKZ-UHFFFAOYSA-N 436.577 4.622 0 40 IJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 20460995 UBOQZEHAHIAHPW-IBGZPJMESA-N 438.549 4.819 0 40 IJAB N=C(Nc1cccc(Cl)c1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 20555653 YPWOBYLYPHRCHA-UHFFFAOYSA-N 442.957 4.784 0 40 IJAB c1ccc(-n2cc(CNC[C@@H](c3cccs3)N3CCCC3)c(-c3cccnc3)n2)cc1 22919752 NWAZUGKELJPQMV-QHCPKHFHSA-N 429.593 4.923 0 40 IJAB COc1ccc(-c2nc(CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)co2)cc1 22930297 WBWBBCQAQAYNPM-UHFFFAOYSA-N 431.458 4.687 0 40 IJAB S=C(Nc1ccccc1)N(C[C@@H]1NCCc2ccccc21)C(=S)Nc1ccccc1 24717076 LUIPAYGZPOPPIA-QFIPXVFZSA-N 432.618 4.969 0 40 IJAB biogenic O[C@@]1(c2ccc(OC(F)F)cc2)CN(c2ccc(OC(F)F)cc2)C2=[N+]1CCCCC2 27525288 ZHCBDQRFHCRSDK-JOCHJYFZSA-N 439.429 4.540 0 40 IJAB CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2ccsc2c1=O 27827747 IGGCLUIVSCVBJB-UHFFFAOYSA-N 445.591 4.911 0 40 IJAB O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccn(COc2ccccc2)n1 28230777 RJBAESWBOKAYLP-UHFFFAOYSA-N 442.306 4.724 0 40 IJAB Cc1c(C(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N2CCOCC2)oc2ccc(F)cc12 28291639 HVGSIGXYJOVXIY-QFIPXVFZSA-N 438.543 4.981 0 40 IJAB Cc1ccc(-c2noc(COc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)n2)cc1 32578861 BXHDYGGBJJNCTG-UHFFFAOYSA-N 429.432 4.605 0 40 IJAB COc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1 33170151 LTPRJZBKYXFZIH-UHFFFAOYSA-N 448.592 4.675 0 40 IJAB CCCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(I)cc1 33292625 RJAORTMQRMVFMS-UHFFFAOYSA-N 447.276 4.853 0 40 IJAB COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]32C)cc1 36006859 FGXUFWKNTABFFK-FBLLAGFSSA-N 448.906 4.790 0 40 IJAB O=C(Nc1cccc(Cl)c1)Nc1ncnc2c1ncn2C(=O)Nc1cccc(Cl)c1 44790149 SMWQVHNBQQDMLB-UHFFFAOYSA-N 442.266 4.857 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44840680 QIZCKIKXLWZOEL-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N(C)CCOc1ccccc1F 58916203 IFRGQIBCQZBSFI-UHFFFAOYSA-N 449.448 4.727 0 40 IJAB O=C(Nc1cc(NC(=O)N(C[C@H]2CCCO2)C[C@H]2CCCO2)ccc1F)C1CCCCC1 65477889 ZQWAJKLKBYNATA-WOJBJXKFSA-N 447.551 4.536 0 40 IJAB Cc1oc(-c2ccccc2)nc1CCNC(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1 65495695 WAIGTKQPLYWJAU-QZTJIDSGSA-N 434.540 4.628 0 40 IJAB Cc1cn2nc(N3CCC([C@H]4CCCCCN4C(=O)Nc4ccccc4)CC3)sc2n1 69902501 KNWNUEHYJYHENY-HXUWFJFHSA-N 438.601 4.792 0 40 IJAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 71326291 ACJXSOMDIHGAJG-IMSXRSKXSA-N 433.895 4.974 0 40 IJAB Cc1c(C(=O)NCc2ccc(C(C)C)cc2)cnn1-c1ccc(-c2nc(C3CC3)no2)cn1 71768662 RBXCOVOMFORLSG-UHFFFAOYSA-N 442.523 4.557 0 40 IJAB Cc1ccc(NS(C)(=O)=O)c(C(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)c1 78452125 IGCRBRQFQKKVFK-UHFFFAOYSA-N 443.956 4.884 0 40 IJAB Cc1nnc(SCc2c(C(=O)Nc3ccccc3[S@](C)=O)oc3ccccc23)s1 78899489 ZYVFVLOMPXDGQY-GDLZYMKVSA-N 443.575 4.875 0 40 IJAB Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccc(N2CCCC2=O)c1)[C@H]1CCC[C@H](C)C1 84234975 IZMPDZQEDANOIS-JVFUWBCBSA-N 447.579 4.744 0 40 IJAB Cc1cc(Br)cc(C)c1NCc1nccn1CC(=O)N1[C@@H](C)CCC[C@H]1C 96012844 NLSMKIAOSKQFSE-CALCHBBNSA-N 433.394 4.664 0 40 IJAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)N1CCOCc1ccccc1 100558109 DXKZNQKDLRKXJK-CWTOASCOSA-N 437.539 4.942 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3C)cc2)c(C)c1 111866671 BTVUQUDMDNZSGD-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222499444 FGUWNIAJXYYSFE-FQEVSTJZSA-N 434.920 4.816 0 40 IJAB COC(=O)c1ccc(NCCC2=CCCCC2)c(S(=O)(=O)Nc2ccc(C)cc2)c1 223410092 AMGOPJWBADLDEF-UHFFFAOYSA-N 428.554 4.885 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 224017409 BOUAGSJUZIJQOU-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224312300 UDBALRHLFBKOED-IBGZPJMESA-N 430.589 4.557 0 40 IJAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1-c1ccccc1 224448791 VAEORNWKVBSUFJ-HSZRJFAPSA-N 438.549 4.546 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224677748 NYBGWXVYBWQQOP-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224767230 DAZWBUGAXUOCPR-IBGZPJMESA-N 430.976 4.588 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccccc2)c1 225938640 IREULHXXWVZIBF-UHFFFAOYSA-N 442.625 4.723 0 40 IJAB O=C(Cc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 257218007 DBMQZAIOTNKZII-XUTJKUGGSA-N 426.520 4.918 0 40 IJAB O=C(O)CN(Cc1cccc(F)c1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257295782 QZVKZYJIJZSXJP-UHFFFAOYSA-N 437.515 4.727 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3cccnc23)C1)C1(c2ccccc2F)CCCC1 257301559 RYZBRZCRLOMNNF-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(Br)cn1 408573888 PYRAWNYCCRNHQY-DHZHZOJOSA-N 428.311 4.631 0 40 IJAB Cc1cccc(N2C[C@H](C(=O)Nc3cccc(C(=O)Nc4ccc(C)cc4C)c3)CC2=O)c1 408641769 MSPAVBBROSBRIH-OAQYLSRUSA-N 441.531 4.856 0 40 IJAB O=C(COC(=O)CCCC(=O)Nc1ccccc1Cl)Nc1ccc(Cl)c(Cl)c1 408667351 QKXMIFNLPLBNOV-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408678792 DBCJUXWXBCOWAQ-QZTJIDSGSA-N 429.303 4.502 0 40 IJAB CCOc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Cl)cc2)cc1 408692376 LDPUURLAHFHVMR-UHFFFAOYSA-N 432.911 4.916 0 40 IJAB CC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@@H]3C2=O)c1 408919462 YFLLLPCDSSHHQO-ZQFKLAOWSA-N 427.887 4.636 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 409004048 NSQJHYUPSFDHGF-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 409017079 VAHLOHVXSFOLDA-ONDHQXCVSA-N 428.485 4.678 0 40 IJAB Cc1cc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@@]2(O)C(F)(F)F)ccc1Cl 409098329 PLNQDFIPUSPDQK-ZQGRQUNCSA-N 446.897 4.939 0 40 IJAB CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2c(OCC)ccc3ccccc23)C1=O 409213876 VMNVBJOWPUOXFY-QNGOZBTKSA-N 440.565 4.923 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(N(C)C)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409348973 QWBWJHKVKYNMEV-KUDFPVQQSA-N 425.495 4.668 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc(Cl)cn1 643584627 QSAPCWGWQSGJNC-IBGZPJMESA-N 443.975 4.537 0 40 IJAB O=C1S[C@@H](Nc2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1 969727 MCHBTSZWZBXBOE-CYBMUJFWSA-N 442.132 4.850 0 40 IJAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccc(Cl)c1 2325443 LTVNIIVODLAPRR-UHFFFAOYSA-N 426.851 4.885 0 40 IJAB COc1cc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc(OC)c1OC 2474928 ZEGZLCUOFGSSHK-UHFFFAOYSA-N 445.928 4.551 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(C)(C)c3ccccc3NC)on2)cc1 3195193 ZILQKJAFGGLMRI-UHFFFAOYSA-N 427.570 4.740 0 40 IJAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(Cl)cn1 3253746 MUOIEQZKRQBMRH-UHFFFAOYSA-N 429.910 4.869 0 40 IJAB CCOc1ccccc1C(=O)N[C@H](C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)C(C)C 6156079 VAMYRYWJYPLDBF-HKLCMNTNSA-N 426.601 4.561 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1c1ccccn1 8583653 FLGHFRVRPWUZFB-IBGZPJMESA-N 433.261 4.700 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)OCC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 8781807 WHOFGVNHDJHISZ-OFNKIYASSA-N 427.928 4.846 0 40 IJAB Cc1c(CC(=O)NC[C@@H]2CCCO2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9215806 LHIIOUFBNIJRDY-SFHVURJKSA-N 449.478 4.800 0 40 IJAB Cc1ccccc1-n1c(=O)c2c(n3c(S)nnc13)-c1ccccc1CC21CCCCC1 9339700 LYDHZJRDJVHOIQ-UHFFFAOYSA-N 428.561 4.902 0 40 IJAB CC1(C)Cc2nc3oc4c(=O)n(Cc5c(Cl)cccc5Cl)cnc4c3cc2CO1 9383678 JNVWIYLKHRMCHY-UHFFFAOYSA-N 430.291 4.744 0 40 IJAB O=C(c1ccc(OCc2cscn2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9390335 PJDOULDSVCGHQT-NRFANRHFSA-N 436.533 4.861 0 40 IJAB O=C1C[C@H](c2ccc(OCc3ccccc3F)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 9410019 QCBRPYZTAPSBDJ-HXUWFJFHSA-N 441.462 4.629 0 40 IJAB O=C(c1ccc(F)cc1)c1cn(Cc2ccc(Cl)cc2)c2cc3c(cc2c1=O)OCO3 9610730 QPDNVEGWUXMSQJ-UHFFFAOYSA-N 435.838 4.802 0 40 IJAB CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 9707752 FLDZNPULWIYBSU-UHFFFAOYSA-N 438.530 4.715 0 40 IJAB Cc1nc2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc2s1 9714920 IQNCSXHEGVNWOS-UHFFFAOYSA-N 441.509 4.797 0 40 IJAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)c(Cl)c1Cl 10543347 RONMECHOFGNPGL-UHFFFAOYSA-N 432.369 4.700 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(C)cc2)OC3=O)cc1 11666573 QLXWIUFCABDOQG-QHCPKHFHSA-N 429.472 4.878 0 40 IJAB CCc1ccc2c(c1)[C@]1(Oc3c(OC)cccc3[C@@H]3CC(c4cccs4)=NN31)C(=O)N2 12130210 XUOGEOZHIBMGRM-CYFREDJKSA-N 431.517 4.668 0 40 IJAB COc1cccc(C(=O)N(C)c2nc(-c3ccc4c(c3)CCCN4C(=O)C3CC3)cs2)c1 12237225 ZRMVPPPAHUXLME-UHFFFAOYSA-N 447.560 4.785 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)c2cccnc2n1C1CCCC1 12372467 UXXUOEPUCKUKOL-UHFFFAOYSA-N 428.945 4.599 0 40 IJAB O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 12391947 YBQHSCWTXAOCFP-QGZVFWFLSA-N 430.335 4.643 0 40 IJAB COc1ccc(CN(Cc2ccccc2)C(=O)c2cc3cccc(OC)c3oc2=O)cc1 12645691 QXIXZBUJDNFBMA-UHFFFAOYSA-N 429.472 4.653 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1N1CCCC1 13120064 QAUKGCANPAVGIK-UHFFFAOYSA-N 438.471 4.808 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C[C@H]1CCCO1 13512105 VCGXZSBDKKXMAO-GOSISDBHSA-N 440.569 4.627 0 40 IJAB CC(=O)Nc1cccc(NC(=O)[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(C)C)c1 13689916 KWTFSDOGIMPXRZ-VWLOTQADSA-N 443.547 4.556 0 40 IJAB O=C(C[C@@H]1C(O)=Nc2nc(SCc3ccccc3)nn21)Nc1cccc(C(F)(F)F)c1 13727269 MLOWCIDQMCJIQR-OAHLLOKOSA-N 447.442 4.761 0 40 IJAB CCc1cccc(NC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)c1 14095368 PGRGXMDWGFFMOS-UHFFFAOYSA-N 425.532 4.773 0 40 IJAB Cc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)n2)cc1F 14198360 OQGDBNAWNLTFQP-UHFFFAOYSA-N 448.479 4.828 0 40 IJAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CSc1ccc(Cl)cc1 14291360 JAHNFRXEBLGLBF-UHFFFAOYSA-N 445.957 4.554 0 40 IJAB COc1ccc([C@H](NC(=O)CNc2ccc(Br)cc2)c2ccccc2)cc1 15288429 XUWUXYNXUVFBMH-JOCHJYFZSA-N 425.326 4.775 0 40 IJAB COc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccccc3)cs2)[C@]1(O)C(F)(F)F 16957593 WHSPSQBXFFKVHF-LAUBAEHRSA-N 445.466 4.856 0 40 IJAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)c1 17227390 ZRTSVBQBLBQBAX-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccccn2)C1 19447280 VAXXCHCRWHNKDK-SANMLTNESA-N 447.604 4.657 0 40 IJAB CCCN1CCN(C(=O)c2csc(C)c2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19502799 ZCSJXBANQPBMMI-HSZRJFAPSA-N 447.604 4.672 0 40 IJAB O=C(CC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)N(Cc1ccccn1)C1CC1 19748739 IRMGMXVYOOTJIO-UHFFFAOYSA-N 431.502 4.894 0 40 IJAB Cc1ccccc1-c1ccc(N2CCC(C(=O)Nc3nc4ccccc4s3)CC2)nn1 22493849 IBKWPHAEKXTTFH-UHFFFAOYSA-N 429.549 4.917 0 40 IJAB CCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(Cl)c2C)CC1 22785133 KDQPKRGRBQSAQF-JXFKEZNVSA-N 437.078 4.764 0 40 IJAB Cc1cc(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(C)n1C[C@H]1CCCO1 23564246 JUIHKDCZMCJGTF-GOSISDBHSA-N 440.565 4.642 0 40 IJAB CC(=O)N1C[C@H](C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)Oc2ccccc21 24474942 YOBHKTVBGVLLFK-OAQYLSRUSA-N 429.501 4.716 0 40 IJAB CCc1ccc(CN(C)C(=O)COC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)cc1 24765366 FGEINSTZPIEVQW-UHFFFAOYSA-N 443.503 4.576 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1nnc(-c2ccco2)s1 24926453 VGPJZECVASDQJG-MRVPVSSYSA-N 428.695 4.620 0 40 IJAB C[C@@H](OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)NCCC1=CCCCC1 25424783 OKAICXRWXZEVPG-GOSISDBHSA-N 429.520 4.849 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)NCc1ccc(Cl)cc1 26089630 SOJQTZWQCBPTIW-UHFFFAOYSA-N 441.965 4.509 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 30941522 AKUQGGYHKCKNHJ-HXUWFJFHSA-N 439.987 4.817 0 40 IJAB Cc1cc(I)cnc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 32125163 CWDJLUYEOJEQNR-HWKANZROSA-N 433.076 4.953 0 40 IJAB Cc1cccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)c1 32641235 BTCIPIVXGYMQSM-QZTJIDSGSA-N 441.405 4.577 0 40 IJAB O=C(CSc1nnc(NCc2ccco2)s1)N(Cc1ccco1)C1=CCCCC1 32860307 CFBKFSMGTNDGTO-UHFFFAOYSA-N 430.555 4.915 0 40 IJAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2cccc(Cl)c2)cc1 38654108 PTQXHBIJPQXZRX-UHFFFAOYSA-N 442.972 4.786 0 40 IJAB COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 39599783 RPPMASCSHCAUEJ-UHFFFAOYSA-N 430.435 4.845 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2F)cc1Cl 40090602 WVTWYYIHRLVPDI-UHFFFAOYSA-N 427.701 4.976 0 40 IJAB Cc1nn([C@H](C)c2nn3c(-c4cc(F)ccc4Cl)nnc3s2)cc1Br 49546981 RLARICWCUZWPBJ-MRVPVSSYSA-N 441.717 4.522 0 40 IJAB O=C1S/C(=C\C=C\c2ccccc2)C(=O)N1CCC(=O)N1CCCC[C@H]1c1cccnc1 54360737 OIWRLAIBPZVXIZ-JLYQSRMESA-N 447.560 4.818 0 40 IJAB CC(C)Oc1cccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1 57317321 GLBTZVHFTURJAD-UHFFFAOYSA-N 430.829 4.646 0 40 IJAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)C1 57488056 LBQROVNAZFHPFR-OKILXGFUSA-N 448.013 4.697 0 40 IJAB COc1ccc(OC)c(-n2c(SCc3cc(F)ccc3F)nc3ccccc3c2=O)c1 67258973 DTOJLYSEBVEWJF-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB O=C(c1cccc(CSc2nc(COc3ccc(Cl)cc3)n[nH]2)c1)N1CCCCC1 69930356 WEQUZJJAFRCWOY-UHFFFAOYSA-N 442.972 4.956 0 40 IJAB CC[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)C3CCCC3)cc2)c2cccc(Cl)c2O1 96009845 OZJWMJDZOKFNFM-MRXNPFEDSA-N 433.957 4.874 0 40 IJAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1cc3ccccc3cc1OC)n2CCOC 100873248 SOGQIPOQJPPAFL-IZHYLOQSSA-N 436.533 4.651 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 103716139 KJTSTUXHHDFTMH-INIZCTEOSA-N 445.357 4.845 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)cc1 223188420 OIQCJMDKXJQJHY-ROUUACIJSA-N 445.401 4.632 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223376634 IJNXNWPOBLJJCA-INIZCTEOSA-N 437.367 4.706 0 40 IJAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(C)C 223600623 FXWSUFYBOLVOHP-UHFFFAOYSA-N 443.569 4.813 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1c1ccc2c(c1)OCO2 224022413 FHXDEDMUXUJRJS-ZEQRLZLVSA-N 440.528 4.778 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 224152420 YXCLFGPOXBHYPX-QFIPXVFZSA-N 428.960 4.585 0 40 IJAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1C 224462448 ZENOXBBGXHCOPB-VXKWHMMOSA-N 441.000 4.977 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225119646 HNGKHKNJAMDHQE-WOJBJXKFSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 225371758 NUDFGWSCCDZPEZ-VQTJNVASSA-N 442.625 4.651 0 40 IJAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225682944 QOPYPCDNFYPXCB-SFHVURJKSA-N 433.017 4.807 0 40 IJAB C[C@H]1CCCCN1c1ccc(N)cc1NC(=O)c1ccccc1I 226259195 XXFKYFAZDLTZCZ-ZDUSSCGKSA-N 435.309 4.505 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)Cc2ccccc2)CC1 257216935 CWTHQAYVMIJUGL-UHFFFAOYSA-N 432.589 4.555 0 40 IJAB Cc1nc(C)c(C(=O)NC[C@H]2CC[C@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)CC2)o1 257273400 NGKJNPBGCPOGGB-WGSAOQKQSA-N 448.567 4.682 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1C(=O)N1CCCCC1 408616660 AMRJEHSLPBRPLI-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 408665681 VPOVMICVKFBNHI-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408672912 PDMXHXUQBPRLKO-MORSLUCNSA-N 426.900 4.527 0 40 IJAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 408728838 VCJZUSVEAPJCHI-YXVKNGOVSA-N 447.490 4.839 0 40 IJAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(OC)cc3OC)S2)cc1 408783530 MQCNLAGSPDIOKW-JYWRCUDFSA-N 449.370 4.628 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OCC 409056204 LCCMNFKIQBPQDK-ZHZULCJRSA-N 431.485 4.738 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)ccc1Br 409182980 QDFAUCSEZCRKCN-UHFFFAOYSA-N 442.265 4.626 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409208549 CSUQJSGBSALUEJ-SLDJAQPHSA-N 443.496 4.783 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1 409348903 QSSUSXSEVWQQKK-LICLKQGHSA-N 445.338 4.741 0 40 IJAB CC[C@@H]1Oc2cc([C@@H](C)NC(=O)N3CCC[C@H](c4cc5ccccc5[nH]4)C3)ccc2NC1=O 608743025 UGSVYQSDXOHWQV-ICPLQIHGSA-N 446.551 4.928 0 40 IJAB O=C(C[C@@H]1CC2(CCN(Cc3ccc(F)c(F)c3)CC2)Oc2ccccc21)NC1CC1 1204223457 FXRWUFCHOHKXNV-GOSISDBHSA-N 426.507 4.534 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 829943 LIGRXNMPVQTRFQ-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCCc2ccccc21 909031 JOSDLROURXFMGD-HSZRJFAPSA-N 442.567 4.510 0 40 IJAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1376703 KJYMDKQDFKZZPB-DEOSSOPVSA-N 445.544 4.678 0 40 IJAB CN(C)c1ccc(NC(=O)C(C)(C)N(Cc2ccccc2F)C(=O)Cc2ccccc2)cc1 1410873 POUWNHIQRQYKFN-UHFFFAOYSA-N 447.554 4.880 0 40 IJAB Nc1nc(S[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n[nH]1 3220908 NJZXVJNBRMDFTJ-CYBMUJFWSA-N 427.839 4.531 0 40 IJAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)sc(C)c1CC 3344267 YOHHBNAHSBERNL-LBPRGKRZSA-N 449.594 4.777 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](N[C@H](C)c2ccc(-n3cncn3)cc2)c2ccccc2)c1 7664634 MNWKOVXZYAPSDN-CJFMBICVSA-N 425.536 4.915 0 40 IJAB CCCCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789008 TVKYAQJUIQZBQP-CLOONOSVSA-N 435.955 4.653 0 40 IJAB biogenic CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)c1 8810264 YKUKSXGDRMIIFV-UHFFFAOYSA-N 446.887 4.735 0 40 IJAB Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)nc2c1C 9151873 FYTAGVQLSRPQQI-UHFFFAOYSA-N 432.387 4.884 0 40 IJAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12 9427484 GMQPQTYYXGPESR-UHFFFAOYSA-N 443.594 4.730 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 9514605 MJTWYMFSDCSCBS-UHFFFAOYSA-N 446.595 4.565 0 40 IJAB COc1ccc(C(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Br 9668098 UFBTUDRUKUSNIX-UHFFFAOYSA-N 438.281 4.591 0 40 IJAB Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 9679118 MJTZAJJWMYRBFU-QHCPKHFHSA-N 427.435 4.972 0 40 IJAB COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 9679433 IJSKBLMTOIOCGW-IBGZPJMESA-N 447.318 4.822 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccc(C)cc1 10233066 HLCAOAUUEABFQJ-QFIPXVFZSA-N 438.955 4.950 0 40 IJAB CC(C)CCn1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2ccccc2c1=O 11828895 GJIIBTWVGZAQJX-LJQANCHMSA-N 437.609 4.672 0 40 IJAB COc1cccc(OCCSc2nc3ccccc3n2CC(=O)N(C)c2ccccc2)c1 12062306 DOTOHVPFTWXFIG-UHFFFAOYSA-N 447.560 4.879 0 40 IJAB Cc1cc(C(=O)N2CCC3(CC2)C[C@]2(CO3)Nc3ccccc3-n3cccc32)sc1C 12086217 CCIUZTSTHILOQR-RUZDIDTESA-N 433.577 4.872 0 40 IJAB O=C(N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1)C12CC3CC(CC(C3)C1)C2 12360113 IPOARSRIJMNLAC-UHFFFAOYSA-N 433.577 4.730 0 40 IJAB CCOc1ccc([C@H]2CCCN2C(=O)Cn2c(S)nnc2-c2ccc(Cl)cc2)cc1 12792473 WHVJODQXGFDTKV-LJQANCHMSA-N 442.972 4.650 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2cc(C)ccc2Cl)cc1 13100640 JFOHPUHCOZGABX-UHFFFAOYSA-N 445.924 4.701 0 40 IJAB O=C(Cn1cc(C(F)(F)F)ccc1=O)N1c2ccccc2SC[C@H]1c1ccccc1 13112791 YQDQPRSELVWVKD-SFHVURJKSA-N 430.451 4.747 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 13980911 QSAFIAGNFCYMEQ-VIZOYTHASA-N 436.533 4.765 0 40 IJAB Cc1nc(CCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)cs1 14245541 FNLPJIPBALCGDA-UHFFFAOYSA-N 436.968 4.989 0 40 IJAB Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1 14406144 FRHBKNSVDPPRFZ-UHFFFAOYSA-N 431.546 4.581 0 40 IJAB Nc1c(Cl)c(Cl)nc(C(=O)OCCOc2ccc(Br)cc2)c1Cl 14704474 JDJXRWYDBCMUKP-UHFFFAOYSA-N 440.508 4.622 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccc(OC)c2)C1 19529027 VGTQTBZGTLYDDW-SANMLTNESA-N 448.588 4.635 0 40 IJAB Cc1c(C(=O)N[C@@H](c2cc(O)n3nc(-c4cccnc4)cc3n2)C(C)C)oc2ccccc12 19566258 BALTXIRVJPFHRN-HSZRJFAPSA-N 441.491 4.679 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)CCCc4ccncc4)C3)noc2n1 19568628 ZCSVVPXCLDJDJV-INIZCTEOSA-N 432.446 4.674 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cccc(Cl)c4C)ccc32)cc1 20889196 APYPJGDFAKRBOS-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1ccc(OCc2cc(=O)n3cccc(C)c3n2)cc1 21156899 GMPAFTZLCYXFLP-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)Nc3nc(CN4C[C@@H](C)C[C@@H](C)C4)cs3)n2)cc1 22295732 IPJFEHGVUZCNSJ-CALCHBBNSA-N 439.585 4.551 0 40 IJAB COc1cc(CN(C)C(=O)CCn2cnc3ccccc32)ccc1OCc1ccccc1 25621623 ZAAXWLCDFZIPAO-UHFFFAOYSA-N 429.520 4.673 0 40 IJAB CC(=O)[C@H](CN(C)Cc1ccccc1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841615 MNIWQTKSZAVDAO-UKILVPOCSA-N 441.527 4.968 0 40 IJAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1 32904436 MIVANYVWEKUMIJ-WOJBJXKFSA-N 431.565 4.526 0 40 IJAB CSc1ccc(CNC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 33141736 UAGFCMRCIXRRGF-UHFFFAOYSA-N 446.619 4.534 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1 39986758 KEAFRRYJQKDPFE-UHFFFAOYSA-N 437.348 4.796 0 40 IJAB Cc1ccc(-c2cc(C(=O)N(CCN(C)C)c3cccc(Br)c3)on2)cc1 40157912 LQFBDQAUQPAQCP-UHFFFAOYSA-N 428.330 4.621 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(Cn2cnc(C(=O)Nc3cccc(F)c3)c2)cc1 49421939 PEFKUSMSJPNFPW-UHFFFAOYSA-N 444.466 4.584 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cc(C)ccc2OC)C12CCCCC2 49545597 PCPNEZQYWNZKSC-QHCPKHFHSA-N 436.552 4.531 0 40 IJAB CN(CC(=O)Nc1ccccc1Cl)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 58165448 LKFBTHCUUGTRRP-JOCHJYFZSA-N 425.891 4.729 0 40 IJAB CC(C)(C)n1ncc(C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)c1C(F)(F)F 65487639 SDLADMXAAZRNDM-UHFFFAOYSA-N 443.416 4.670 0 40 IJAB CC(C)(C)C(=O)N[C@@H](c1nccs1)[C@H]1CC[C@H](CNC(=O)Cc2ccccc2F)CC1 100223418 KTVUKQXAEBFJBE-LLGFUMIMSA-N 445.604 4.651 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 222601692 RMVSENDLBJDKAX-FQEVSTJZSA-N 437.367 4.704 0 40 IJAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 223242030 HUCHHLDHFVIKRF-FGZHOGPDSA-N 441.000 4.919 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 224017363 BOUAGSJUZIJQOU-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 225109995 YIESEGPNPCGSLM-UHFFFAOYSA-N 436.577 4.851 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 225416166 VZHDOMKABZKOKF-PMACEKPBSA-N 442.625 4.569 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225493006 WBPTYQRAJGXDNL-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1 253608638 MRAVUJGLEKUTNH-QKLQHJQFSA-N 449.521 4.626 0 40 IJAB CN(CC(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccc(F)cc1 257293449 QPLUAXMFAJIMDP-JOCHJYFZSA-N 441.934 4.853 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3OC)o2)s1 257307501 SYXFBNUZFWQTTK-GOSISDBHSA-N 440.569 4.838 0 40 IJAB COc1cc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)ccc1C 408633531 ZNCBOXVUFLFTMK-MFOYZWKCSA-N 431.901 4.669 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 408642389 OKCWWHGYVVTIDM-QGZVFWFLSA-N 428.916 4.679 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCCCC3)cc2)cc1 408701827 GPTITSFXKNLVHZ-UHFFFAOYSA-N 432.611 4.686 0 40 IJAB CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)N(C)C1=S 409041711 VHVFLQJPNQTZDX-BOPFTXTBSA-N 449.345 4.587 0 40 IJAB O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc(I)c1 409178308 GLTJPDKDHXHEEH-UHFFFAOYSA-N 435.044 4.638 0 40 IJAB Cc1cc(C)cc(C2=CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)c1 538800333 DCXOSVUXCXSRJU-UHFFFAOYSA-N 427.548 4.669 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)cc1 643571328 GLCAIXHIWGSCLP-OAQYLSRUSA-N 434.580 4.528 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)c1 674181 DLADNPSWJHNPLX-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O 872651 CCICOXSOKKGTBB-UHFFFAOYSA-N 441.862 4.819 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccccc1O 915852 XCHGGNCDDILTEN-UHFFFAOYSA-N 431.517 4.932 0 40 IJAB CCc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 928186 PHJJHNHJNHCTSA-QFIPXVFZSA-N 435.593 4.777 0 40 IJAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc12 2093038 WLDZSRQOVLZRCO-FQEVSTJZSA-N 431.529 4.899 0 40 IJAB biogenic COc1ccc(S(=O)(=O)CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 3128360 XYOQDPKOQOKYRP-UHFFFAOYSA-N 437.344 4.712 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)OCC(=O)c1ccc(F)cc1 3246845 MDILEHKRDBAUOM-OAQYLSRUSA-N 439.870 4.766 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)n1-c1cccc(Cl)c1 6177082 GSAWZQCINXZXAR-UHFFFAOYSA-N 442.972 4.701 0 40 IJAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)cc4)cc3)CC2)cc1 7497020 XDMKKLSEAQAYQW-UHFFFAOYSA-N 427.548 4.772 0 40 IJAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 8589978 ZIJYOGLJCPFJBL-SANMLTNESA-N 433.935 4.952 0 40 IJAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)c1 8755647 ICJZCWYCSZGVIS-IBGZPJMESA-N 427.504 4.622 0 40 IJAB COC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F 8826222 CLIYDJNZIKNJGK-UHFFFAOYSA-N 427.835 4.872 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nc(-c3ccccc3)cn2N)c2ccccc2)c1 8862410 ZOMDEHPBMAMPFB-HSZRJFAPSA-N 442.544 4.939 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)cc(C(=O)O)c2c1 8918664 BYZMWBPAPOOQPR-DCPHZVHLSA-N 428.488 4.834 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)c1ccccc1 8953052 FGVZLHWCHFHPOT-UHFFFAOYSA-N 438.455 4.962 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9283224 BAVKPIRVUIEQFO-CQSZACIVSA-N 426.822 4.730 0 40 IJAB Cc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3)O2)[C@H](c2cccnc2)N2NC=NC2=N1 9293543 KQGFMGGWTVMSPE-GOTSBHOMSA-N 427.895 4.848 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 9712777 ZNHLFBKVBUYJRJ-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB O=C(CCC(=O)c1ccc2ccccc2c1)Nc1cccc(C(=O)NCC(F)(F)F)c1 11462281 UQVKQETUSCNQCK-UHFFFAOYSA-N 428.410 4.734 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3sc(C)c(C)c3c2=O)c1 11514812 HNBXCHIGVZIWQF-HNNXBMFYSA-N 441.622 4.866 0 40 IJAB CCn1c(C)c(C)c2cc(C(=O)N3CCC[C@H](c4nc(-c5cccnc5)no4)C3)ccc21 12144214 KOPVXZMEEOREBU-FQEVSTJZSA-N 429.524 4.743 0 40 IJAB COc1ccccc1Oc1ccc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cc1 12734436 JEGOSJHJLCKRSB-VWLOTQADSA-N 432.520 4.810 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccccc1-c1ccc(Cn2cccn2)cc1 12736062 BYDCWFKLOZJWCI-UHFFFAOYSA-N 440.503 4.818 0 40 IJAB Cc1ccc(Cn2c3ccccc3n3c(SCC(=O)NCc4cccs4)nnc23)cc1 13084147 XMDFAODBXQHBAF-UHFFFAOYSA-N 447.589 4.511 0 40 IJAB CN(CCOc1ccc(Br)cc1)C(=O)c1cc(C2CC2)nn1-c1ccccc1 13110238 GUBNMNBRCHQWLQ-UHFFFAOYSA-N 440.341 4.663 0 40 IJAB CCOc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 13673663 OCMJPHXLGLGNNE-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CC(C)CNC(=S)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 13937407 GGOFVILOWNSGOC-UHFFFAOYSA-N 432.398 4.737 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1coc2cc3c(cc12)CCC3 15000900 GOTRHZMUZIYVQV-UHFFFAOYSA-N 444.453 4.970 0 40 IJAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)c1 16751051 XLELDZGTMODBOK-HYBUGGRVSA-N 447.531 4.942 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 17086341 KTVCUGUOPXPHBF-XMMPIXPASA-N 437.503 4.785 0 40 IJAB COc1cc([C@@H]2SCC(O)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC 17195654 HMRUWJQEVADTQJ-FQEVSTJZSA-N 447.557 4.522 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cccnc3)cc2N1 19083308 YFTJPZWLDCKEMU-FGTMMUONSA-N 435.494 4.979 0 40 IJAB Cc1nc2cc(C(=O)N3CCC[C@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)ccc2[nH]1 19689351 YURXNENOQGDGMD-QFIPXVFZSA-N 444.514 4.511 0 40 IJAB O=C(CCc1ccc(F)cc1)N1CCC[C@@H]1c1cc(CCOc2ccccc2F)[nH]n1 19703769 VATHIVBWPOSIQQ-JOCHJYFZSA-N 425.479 4.606 0 40 IJAB COc1ccc2cc(CN(C)C(=O)c3cc(C)nc4c3nc3n4CCCCC3)ccc2c1 22890979 FKQDWLZYWUYBAK-UHFFFAOYSA-N 428.536 4.900 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CN2CCc3sccc3[C@H]2c2cccs2)n1 23983956 JVGLKKJUBHROKA-FQEVSTJZSA-N 434.594 4.777 0 40 IJAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(-n2ccnc2)cc1 24050559 AKNFKQZSDAMNMC-UHFFFAOYSA-N 437.478 4.794 0 40 IJAB CC(C)CC(=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1CCS(=O)(=O)C1 27664085 XQFDUDMUECHCGA-KRWDZBQOSA-N 443.487 4.527 0 40 IJAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1nc2c(s1)CN(C)CC2 27989201 UDGSRSHVYOWTGM-UHFFFAOYSA-N 438.500 4.834 0 40 IJAB Cc1ccc(-n2c(CNc3ccccc3)nnc2SCC(=O)NC2CCCC2)cc1C 28047566 QSPUCLVTHXHFHI-UHFFFAOYSA-N 435.597 4.647 0 40 IJAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 29287725 APLBYLAPHRZIFQ-XMMPIXPASA-N 440.499 4.516 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 30853337 CHXUCQVMCFZWGC-LJQANCHMSA-N 440.540 4.515 0 40 IJAB O=C1/C(=C/C=C/c2ccccc2)S[C@]2(C(=O)Nc3ccccc32)N1c1ccc(O)cc1 32598126 YDTYFMLGIPQDHA-MRUREEJUSA-N 426.497 4.874 0 40 IJAB CCOc1ccc(NC(=O)c2sc3ncn(CCc4ccccc4)c(=O)c3c2C)cc1 35672709 MHPPLFZWOZUIQK-UHFFFAOYSA-N 433.533 4.660 0 40 IJAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 38831279 DELGFYTZWDXLRJ-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB CSc1cccc(-n2ccc(=O)c(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)n2)c1 49006388 OVFIWXCWAQKUQQ-UHFFFAOYSA-N 446.410 4.570 0 40 IJAB CCOc1ccc(CNC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1OCC 57477206 XKTOZNPRFBLKLI-UHFFFAOYSA-N 444.329 4.567 0 40 IJAB COc1cc(Cl)c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1OC 58155407 WPWLBPJWTCXHJL-AWEZNQCLSA-N 437.323 4.502 0 40 IJAB CCOc1cc2c(c3[nH]c(C(=O)N[C@H](C)c4ccc(NC(=O)C5CC5)cc4)cc13)O[C@H](C)C2 58161591 LPPPDFHVKCVKES-HUUCEWRRSA-N 447.535 4.730 0 40 IJAB COc1ccc2c(c1)N[C@]1(COC3(CCN(Cc4sccc4C)CC3)C1)c1cccn1-2 72327210 RPAFLYQQUNFSOX-RUZDIDTESA-N 435.593 4.932 0 40 IJAB CC(=O)Nc1ccc(CN2CCC([C@H]3CCCCN(CCc4ccccc4)C3=O)CC2)cc1 72372034 BGWWDXRHYWIBED-HHHXNRCGSA-N 447.623 4.728 0 40 IJAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc2nc(C)sc2c1 72397003 HJCISGGHOJYTSK-LJQANCHMSA-N 432.549 4.666 0 40 IJAB CN(Cc1ccccc1)C[C@@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 82048346 KFRJJKIFLVUUAD-HXUWFJFHSA-N 441.568 4.755 0 40 IJAB Cc1cc(Br)c(NC(=O)Cc2csc(NC(=O)C(C)C)n2)cc1Cl 97143838 LXBRZBXASPDEHV-UHFFFAOYSA-N 430.755 4.643 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994287 ZSFCYNDPKJTURC-LDADJPATSA-N 426.263 4.877 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1 100169254 IOYKJNDKCHGIMR-ZPZUNKDASA-N 437.923 4.681 0 40 IJAB CCOCc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 100743759 PAYAUJTYGKIXDY-TYKWCNGQSA-N 448.567 4.989 0 40 IJAB CCOc1ccc(NC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)cc5)nc-4c3c2)cc1 101282057 YHFYDBTZBMTFLL-UHFFFAOYSA-N 438.487 4.778 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@H]12 103343159 AYAFRAWJLWWCNY-OZXSUGGESA-N 425.536 4.505 0 40 IJAB C[C@]1(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)C[C@H]2C=C[C@H]1C2 108569808 SAMXXYBRDFBIOA-RGUAHJAXSA-N 430.533 4.998 0 40 IJAB CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 110570614 RSHKBCKBQYZQDO-IXFSTUDKSA-N 436.577 4.826 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222503328 PXPFSPAHEJJQDF-KRWDZBQOSA-N 433.332 4.624 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 222731894 KAUDGDLUZXSNPV-CQSZACIVSA-N 425.381 4.557 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)Oc1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1 222940101 ODMVGMVPNREICV-FCHUYYIVSA-N 431.598 4.813 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223596067 JURLLJGJNKOGMC-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223645408 HWBIYNGANPQCPP-UHFFFAOYSA-N 449.912 4.959 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2C)cc1 224013421 LITGMXLBPXQOMY-UHFFFAOYSA-N 438.549 4.982 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccc(Br)cc1 224528185 XMDHSXYYZAHSPE-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 224789360 NPYSLBHGKVOBBS-GOSISDBHSA-N 428.960 4.585 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)ccc1F 224889688 UMOKZRWHNFINLF-XZOQPEGZSA-N 429.524 4.892 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)cc1 224904617 VPSMFVIFVWOVDR-RUZDIDTESA-N 438.612 4.770 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 225157661 PKHOGODMYYHNDW-LJQANCHMSA-N 430.976 4.833 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1NC(C)=O 225310992 DTKMTQZSBQLVSP-NHCUHLMSSA-N 438.578 4.596 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C 225535767 JNXFCHBQKQRWTO-SFHVURJKSA-N 433.017 4.824 0 40 IJAB Cc1cc(NC(=S)NCc2nc(-c3ccccc3Cl)no2)ccc1Br 225819001 KVFQBJFEDSWGAL-UHFFFAOYSA-N 437.750 4.948 0 40 IJAB CCN(C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CC)c1ccccc1 408546456 JQRHOJMMUKJNJK-UHFFFAOYSA-N 430.961 4.676 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C)cc1NC(=O)c1ccccc1F 408558713 SPZKSPMCGNAKTC-UHFFFAOYSA-N 428.485 4.586 0 40 IJAB CCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(F)cc1 408559704 BISWRCZDGMOFSS-BZZOAKBMSA-N 444.528 4.705 0 40 IJAB O=C(COC(=O)CCCC(=O)Nc1ccccc1Cl)Nc1cccc(C(F)(F)F)c1 408666637 OGKJVGGCRMULQZ-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408682942 KJKIALXOFZIOII-HOTGVXAUSA-N 431.319 4.726 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)CC1 408828096 LASJRLJWBPVSPH-UHFFFAOYSA-N 449.982 4.601 0 40 IJAB COC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 409149267 ZXRIKQPPLRRTAJ-GRSHGNNSSA-N 440.908 4.704 0 40 IJAB CCCC(=O)N1CSC[C@H]1C(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2 1264326386 IUIHZAJSKKXPRK-AWEZNQCLSA-N 448.635 4.560 0 40 IJAB O=C(c1cccnc1)N1CCCCCCCNCc2cc(NCC3CCOCC3)ccc21 2037928575 WGFDGPORTBCVMZ-UHFFFAOYSA-N 436.600 4.621 0 40 IJAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1 688639 SBWJCYMDBOSBJK-QGZVFWFLSA-N 427.456 4.532 0 40 IJAB Cc1cc(OCc2nnc(SCC(=O)OC(C)C)n2-c2ccccc2)ccc1Cl 793878 YJPMIUFPACNXQQ-UHFFFAOYSA-N 431.945 4.852 0 40 IJAB O=C(Nc1ccccc1F)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960047 MFLOSFQZRUKIHP-UHFFFAOYSA-N 449.869 4.509 0 40 IJAB Cc1cccc(Cn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1 1160615 GHTZCVUOHVVIIZ-IWIPYMOSSA-N 449.510 4.660 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)cc1 1360091 RMCYTMMGMPELSF-FQEVSTJZSA-N 425.554 4.737 0 40 IJAB Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3)c3cc(Br)ccc3n2)cc1 2503255 BPQBRZJBEFZFPE-UHFFFAOYSA-N 435.325 4.636 0 40 IJAB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1 3358579 PHPLEXZCTJDKOA-GFCCVEGCSA-N 436.459 4.629 0 40 IJAB O=C(c1ccc(Cl)cc1)c1cn(Cc2ccccc2)c2cc3c(cc2c1=O)OCCO3 8598452 ZFVXSPXJOJSUGW-UHFFFAOYSA-N 431.875 4.705 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 8747881 USSSTEGPOFIBRQ-LBPRGKRZSA-N 442.894 4.631 0 40 IJAB COc1cccc(C(=O)Oc2ccc3cc(-c4cc(OC)ccc4OC)c(=O)oc3c2)c1 8790409 IVHJGCPWDNVBTJ-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic CCOc1ccc(C(=O)N(c2ccc(C(C)C)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1OCC 8884120 QHTPQMLRLHIATK-OAQYLSRUSA-N 443.565 4.565 0 40 IJAB CCCCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C)cc2C)c2cc(Br)ccc21 8920294 CEDFPADUFBABBM-HSZRJFAPSA-N 444.369 4.982 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1Cc2ccc(C)cc2C(=O)O1 8951734 IKHUWFJGQLZQHZ-LJQANCHMSA-N 435.501 4.620 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1 9364854 AFBATWFPCJVLSA-QFIPXVFZSA-N 445.519 4.800 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(-c3nc4cccnc4s3)ccc2C)cc1C 9403993 MQIYWFROWQFBFL-UHFFFAOYSA-N 425.535 4.785 0 40 IJAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1cccc(Cl)c1 9644578 QKCYURZLOLKZEP-GFCCVEGCSA-N 437.352 4.820 0 40 IJAB CCC(=O)N(c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)s1)C1CC1 9730231 DECSWHISKLXJTB-UHFFFAOYSA-N 444.626 4.902 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1 9884402 YXJFBLGFCINXNA-HXUWFJFHSA-N 436.581 4.554 0 40 IJAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9904202 LJLFPPCINTYZFX-HNNXBMFYSA-N 430.913 4.547 0 40 IJAB Cc1cc(-c2cncnc2[C@@H]2CCCN(C(=O)Nc3ccccc3C(F)(F)F)C2)on1 12127835 OCRDMOFVKJVEAH-CQSZACIVSA-N 431.418 4.870 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12466556 QMJQOLLTWGYRMA-LBPRGKRZSA-N 439.773 4.500 0 40 IJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C 12769505 LNMFVVSPTMXWJC-CPUCHLNUSA-N 430.010 4.851 0 40 IJAB COc1ccc(-c2cc(N[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc2OC)cc1 12790171 FJBWPILCZYGCRT-INIZCTEOSA-N 434.492 4.581 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)cc12 13145483 XEVBYFVBXJCSEU-UHFFFAOYSA-N 443.887 4.983 0 40 IJAB COC(=O)c1c(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)sc(C)c1C 13146268 VUYXMUJTEYLOTI-UHFFFAOYSA-N 439.489 4.739 0 40 IJAB COc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)C[C@H](/C=C/c2ccccc2)C4)cc1OC 13610834 GPKVHTKVDSWBPX-QZEKMECESA-N 440.503 4.575 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712653 QWNXWNAPFBJKNL-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 14043439 HONUVMNOPRIQJU-UHFFFAOYSA-N 448.529 4.890 0 40 IJAB CCCCN1C[C@@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CC1=O 14095525 OZPBABXGJJGHOC-KRWDZBQOSA-N 426.358 4.963 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(F)cc1 14396823 ZWDBWRSWPKZPRX-UHFFFAOYSA-N 426.513 4.678 0 40 IJAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1ccc(COc2ccccc2)cc1 16490766 SUGJZGFFPADLSY-UHFFFAOYSA-N 440.908 4.744 0 40 IJAB COc1cc(CCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc(OC)c1 16500528 OFRFNECKGAHIAK-UHFFFAOYSA-N 441.531 4.806 0 40 IJAB CCN1CCN(c2ccc(N[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)cc2)CC1 18942560 LUMQQHAVHCMHIS-RUZDIDTESA-N 432.543 4.760 0 40 IJAB O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 19370893 SSJNHGFHPCFYQM-WNCULLNHSA-N 431.555 4.923 0 40 IJAB COc1cccc(CN2CC[C@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)c1 19449544 AOHUGMJVHLGTQE-MUUNZHRXSA-N 443.591 4.717 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc(OC)c2)C1 19529024 IHKBMNJHMVOXDH-MUUNZHRXSA-N 442.559 4.573 0 40 IJAB CCc1nc(-c2cncnc2[C@H]2CCN(Cc3cn(C(C)C)c4ccc(OC)cc34)C2)no1 19693727 ACAINRFRPDBBJL-KRWDZBQOSA-N 446.555 4.623 0 40 IJAB CCOCc1ccc(C(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)cc1 19694229 QSJQTLUDPPUYDK-HSZRJFAPSA-N 444.579 4.766 0 40 IJAB CC(C)[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccccc3Cl)N2C1=O 21936025 YUDLSQWMIYGFDM-SCLBCKFNSA-N 440.956 4.715 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22276081 QTTSRTKNDGAYQC-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB C[C@H](NC(=S)NC1CCCCC1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23182348 VSMJCGIRIYRRMZ-WMZHIEFXSA-N 442.698 4.797 0 40 IJAB O=C(C[C@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1ccccc1C(F)(F)F 23382360 FZIQIUDFNKGGRM-IBGZPJMESA-N 442.441 4.914 0 40 IJAB Cc1sc2nc(CN3CCOCC3)nc(Sc3nc4ccccc4s3)c2c1C 23989320 DILOYXTXLWYELR-UHFFFAOYSA-N 428.608 4.901 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(c2nnc3ccccn23)CC1 24326343 LLVIPIDHOFTLMR-UHFFFAOYSA-N 439.878 4.505 0 40 IJAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)Nc3cccc(Cn4ccnc4)c3)c12 25176565 UCWIYTPQRIIHQZ-UHFFFAOYSA-N 427.439 4.834 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1C(=O)N1CCCCC1 26115741 DGNKFJYVZGXSDX-UHFFFAOYSA-N 440.590 4.989 0 40 IJAB Cc1cccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)c1 27664033 VINFTMZETCBTOR-FQEVSTJZSA-N 443.952 4.738 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)c1 30860313 CFVXWIOYCHLLNV-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1 32604331 JSUBMMUVFUHLDU-CQSZACIVSA-N 446.960 4.831 0 40 IJAB Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 33692816 FHWDLRPZAFVSSM-BXSDQEKMSA-N 443.576 4.730 0 40 IJAB O=C(CSc1ccccc1Cl)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 36397854 IKGOCLNKMPRRKB-UHFFFAOYSA-N 429.895 4.631 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1ccc(Nc2cc(-n3ccnc3)nc(C)n2)cc1 36705821 WMHXZHVLHWDYJR-UHFFFAOYSA-N 429.484 4.675 0 40 IJAB COCCN(Cc1cccs1)C(=O)c1cc(C2CC2)nc2c1c(C)nn2C(C)(C)C 40132037 PJXWQQDCSOKOKR-UHFFFAOYSA-N 426.586 4.722 0 40 IJAB COc1cccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@H]2c2ccc(C(=O)O)cc2)c1 40485630 PKGCAIZHCQOILC-HSZRJFAPSA-N 429.472 4.755 0 40 IJAB O=C(CSc1ncccc1-c1nc(-c2cccs2)no1)NCc1cccc(Cl)c1 49407028 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O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 102080890 CEVXNXJGTYHRCT-NRTHSYSNSA-N 435.351 4.522 0 40 IJAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C)cc3C)C2=O)cc1 102766428 ILHSREBFKREXTF-CCDWMCETSA-N 442.515 4.753 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1 217373334 ODGKGQXRRCBJED-UHFFFAOYSA-N 446.950 4.636 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 222460709 MILFSXBYQDVRTO-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB CSc1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 222665638 YLTZJJQCZNFIFZ-UHFFFAOYSA-N 426.991 4.555 0 40 IJAB CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222760496 XTNULABRTOYEMN-MSOLQXFVSA-N 432.318 4.846 0 40 IJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2cccc(Br)c2)no1 223002867 SLAYZKLVPUZGMT-SFHVURJKSA-N 444.329 4.590 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223329200 PMYPXOXCHHAAPW-LJQANCHMSA-N 439.408 4.947 0 40 IJAB 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CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Br)c1O 260783911 UMAQSFPYIIQMLX-SSKCKEOISA-N 434.359 4.538 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408614135 YUAQYRTYQLETEK-UHFFFAOYSA-N 443.396 4.519 0 40 IJAB CCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(C)cc3)cc3ccccn23)cc1 408675353 HTSKPDIMGVVDHJ-UHFFFAOYSA-N 426.472 4.913 0 40 IJAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2cccc(C)c2C)c1 408696407 BCHLQQVNLSBFEO-UHFFFAOYSA-N 425.488 4.899 0 40 IJAB COc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCc1ccc(Br)cc1 408816112 KMMRRPMMOFQGRP-YVLHZVERSA-N 434.311 4.703 0 40 IJAB CC(C)CCC1=NN(C(=O)COc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1 408947576 BBYNLFFMJRPSSI-INIZCTEOSA-N 427.250 4.648 0 40 IJAB CCc1ccc(C2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@@](O)(C(F)(F)F)C2)cc1 409096223 KDWMNGZRFONANY-QHCPKHFHSA-N 448.485 4.947 0 40 IJAB CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)ccc1Cl 409369820 ZEFNUKJZOIJQGA-ZRGHVXQMSA-N 447.918 4.912 0 40 IJAB O=C(c1csc(Cc2ccc(F)cc2)n1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 515332002 KQTPQFNGWDMXKS-UHFFFAOYSA-N 434.540 4.844 0 40 IJAB O=c1oc2ccccc2c(O)c1CC(Cc1c(O)c2ccccc2oc1=O)c1cccs1 584906217 DNBABPZHIPFUJQ-UHFFFAOYSA-N 446.480 4.941 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccnc4Cl)cc3n2)cc1 845011 MCSUDEDETSLGQJ-UHFFFAOYSA-N 447.804 4.724 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccc(C)cc2)c1C 871267 OUHDOJKALOPOBI-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CCCc3ccccc32)cc1 1337703 ZVULPVJMUSWEIL-VWLOTQADSA-N 425.536 4.581 0 40 IJAB O=C1CS[C@H](c2cccc(Cl)c2)N1N1C(=O)CS[C@@H]1c1cccc(Cl)c1 1586267 MMXQVWFBLVIXPF-QZTJIDSGSA-N 425.362 4.757 0 40 IJAB O=C(Nc1ccccc1)Nc1nc(NC(=O)Nc2ccccc2)nc(-c2ccccc2)n1 2034283 LWYRSUQVFUCUPW-UHFFFAOYSA-N 425.452 4.827 0 40 IJAB O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1 2136922 JHKVJXMBGWDGBX-UHFFFAOYSA-N 445.588 4.958 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cccs3)n2Cc2ccco2)c1 2228946 ZRPDCGJYXUUDPH-UHFFFAOYSA-N 438.578 4.919 0 40 IJAB Cc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2427949 TVTBVBVGLPFMOD-UHFFFAOYSA-N 442.544 4.665 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2cccc(F)c2)nc2ccccc2c1=O 2633794 VOUTVZSSJPLAAB-UHFFFAOYSA-N 449.507 4.654 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(OC)cc1)cn2Cc1cccc(F)c1 2691853 FAAPAYNRWGGTFW-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)N(C)c1ccccc1 3465964 QPECAEOVZJXEMW-MRXNPFEDSA-N 433.508 4.668 0 40 IJAB CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3654207 YSCCRFGRNHBWMC-UHFFFAOYSA-N 446.333 4.539 0 40 IJAB O=C(NCC(c1ccccc1)c1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1 8275507 UWLOIYXBDPHETJ-UHFFFAOYSA-N 427.548 4.879 0 40 IJAB Cc1cc2c(nc3s/c(=C/c4ccc(C(C)C)cc4)c(=O)n32)c(Br)c1C 8442880 GXQVDDZDTOFAQZ-LICLKQGHSA-N 427.367 4.960 0 40 IJAB O=C(Cc1c(F)cccc1Cl)Nc1nnc(SCc2ccc(C(=O)O)cc2)s1 8718257 DBVQIFSEILTNEF-UHFFFAOYSA-N 437.905 4.502 0 40 IJAB COc1ccc(OC)c([C@@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)c1 9090259 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CCc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9632999 JZMUGDNPDQJIHA-UHFFFAOYSA-N 440.952 4.906 0 40 IJAB O=C(CSc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1N1CCOCC1 9635548 NKSWOXYGKJCAAM-UHFFFAOYSA-N 430.879 4.926 0 40 IJAB CCCOC(=O)c1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1N1CCOCC1 9907820 LNUCYWODRJXYFO-UHFFFAOYSA-N 437.323 4.649 0 40 IJAB COc1cc(OC)c(C2=CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)c(OC)c1 11918574 RDMQDICMHQHCQU-UHFFFAOYSA-N 445.943 4.839 0 40 IJAB Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)c2sc(C)nc2C)n1 12089197 IDTYDJWFNGPNDW-UHFFFAOYSA-N 429.549 4.763 0 40 IJAB CCCCCCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1Br 12137504 OZKSBEGTRFIDKP-UHFFFAOYSA-N 427.408 4.955 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)c1 12172774 KPSAUYPRBLONEO-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc21 12180563 RIBXFYIMNPTIFY-UHFFFAOYSA-N 440.952 4.875 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 12196677 NZBTVZASNQQZPX-WIOPSUGQSA-N 444.487 4.733 0 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COc1ccc(Oc2cc(CNS(=O)(=O)c3c(Cl)cccc3Cl)ccn2)cc1 59829548 UPIDHFIMQKIVTK-UHFFFAOYSA-N 439.320 4.668 0 40 IJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccn(C)n1 69928932 OEGLMAGEXLFNKK-ZHALLVOQSA-N 429.586 4.769 0 40 IJAB CCOc1ccc(COC)cc1CN1CCC[C@@H]1Cc1c(C(N)=O)sc2ccccc12 72370319 QQGJWMJAUUGAQK-LJQANCHMSA-N 438.593 4.752 0 40 IJAB C[C@]1(O)CC(=O)[C@@H](C(=O)c2ccccc2)[C@H](c2cccc(F)c2)[C@@H]1C(=O)c1ccccc1 100637380 ATKPPXARVSMIPU-VNAWGFGGSA-N 430.475 4.631 0 40 IJAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 103775500 UXYGMFTYLAESNQ-CRAIPNDOSA-N 444.906 4.664 0 40 IJAB COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OC(C)=O 106733776 HKLCQQSCEUJULM-NVMNQCDNSA-N 435.860 4.650 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)c1 107696112 BUQCGBRKGRIRTE-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4ccccc43)c(Cl)c2)cc1 216379113 KJZPTVRNDKFQIZ-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Cc1cc(OCC(=O)NCCSCc2c(F)cccc2Cl)ccc1Br 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437.590 4.537 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3258974 ZVOWWXRNERYDKE-UHFFFAOYSA-N 443.286 4.723 0 40 IJAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)NC1=S 3662749 PJTYPOBTCQQBOH-YVLHZVERSA-N 434.920 4.534 0 40 IJAB O=C(CCCCCCCCC(=O)NN=Cc1ccc(F)cc1)NN=Cc1ccc(F)cc1 8969629 MBAYKYNITYAXIA-UHFFFAOYSA-N 442.510 4.686 0 40 IJAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)c1c(-c3ccccc3)n(C)c3ccccc13)C2=O 9285837 NDZZOTCQIHFOEG-QUGAMOGWSA-N 429.520 4.529 0 40 IJAB CCn1c(SCCOc2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1 9327843 FIBVXQCGBBTKHM-UHFFFAOYSA-N 425.510 4.900 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Cl)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9425547 MKJBBPJGUOMKPU-INIZCTEOSA-N 444.940 4.926 0 40 IJAB Cc1cc(C)cc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)c1 9559027 POUPLLKLBBOLGI-UHFFFAOYSA-N 446.528 4.850 0 40 IJAB O=C(Cc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9586159 YMNRQOCPTUBTOA-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCc1nnc(-c2ccc(Cl)cc2)o1 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Cc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)OCCCO5)c(=O)c23)s1 14184261 YEIJFKIAOVYOPE-UHFFFAOYSA-N 438.530 4.539 0 40 IJAB Clc1snnc1CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 14244655 GXMQSLIUMFUTOR-UHFFFAOYSA-N 443.941 4.519 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1 15882645 KWGAJVZFVVFPCS-UHFFFAOYSA-N 443.554 4.620 0 40 IJAB CCOc1cc(/C=C2/S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1O 16161922 NHOMHURYLDOWHV-KDMTZKAISA-N 449.370 4.715 0 40 IJAB COc1ccc(C(=O)CN(C2=NCCCS2)c2ccc(Br)cc2)c(F)c1 16769240 QNOGBOJZXGZKTG-UHFFFAOYSA-N 437.334 4.779 0 40 IJAB COc1cc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc(OC)c1 19450317 BAKSXYDCSKQRNU-UHFFFAOYSA-N 447.583 4.756 0 40 IJAB COc1ccc(-c2cc(-c3cccnc3)n(CCNC(=O)[C@@H](C)c3ccccc3)n2)cc1 19459429 LJTPPYHLHZJWTR-IBGZPJMESA-N 426.520 4.541 0 40 IJAB Cc1ccc(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)cc1C 19694609 OXAWXIYSRKKHRE-DEOSSOPVSA-N 443.595 4.653 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CC1 20347244 NSBWLFGCEBQUNI-UHFFFAOYSA-N 439.559 4.583 0 40 IJAB COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCC[C@@H](C)C2)cc1 20381808 BUMLVDRDFQSATO-OAHLLOKOSA-N 430.957 4.966 0 40 IJAB O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1cc(-c2cccc(Cl)c2)no1 20437543 KKATXDPGQNNNFI-UHFFFAOYSA-N 427.819 4.944 0 40 IJAB Clc1ccccc1-c1nnc([C@@H](c2ccccc2)N2CCN(c3ccccn3)CC2)o1 20509652 MJOPWGJGXCMLTM-JOCHJYFZSA-N 431.927 4.697 0 40 IJAB COc1cccc(N2C(=O)/C(=C/NCCc3c[nH]c4ccccc34)c3ccccc3C2=O)c1 20664961 VRCSNNATJLICSP-JJIBRWJFSA-N 437.499 4.537 0 40 IJAB CC(C)OC(=O)c1ccccc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1 20765394 OWVAEBPWRKFYNN-UHFFFAOYSA-N 448.342 4.621 0 40 IJAB COc1ccc(CNC(=O)Cn2nc(-c3ccc(F)cc3)c3cnc4ccccc4c32)cc1 20996560 VWLNMMFUIXDEHW-UHFFFAOYSA-N 440.478 4.716 0 40 IJAB O=C(CCc1ncc(-c2ccccc2F)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 21032898 IEPPWBFBJKFRGE-FQEVSTJZSA-N 436.483 4.938 0 40 IJAB CCCNC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 21243534 LNQBPAZLAUYVRB-GFCCVEGCSA-N 436.368 4.643 0 40 IJAB CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccc(OC)c(OC)c4)nc32)cc1 21801395 HLNTZNKMXYTTMP-UHFFFAOYSA-N 443.507 4.768 0 40 IJAB Cc1ccc(OCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c2c1[C@@H](C)CC2=O 24778844 KDKMSJDLVCDGAU-KRWDZBQOSA-N 444.535 4.687 0 40 IJAB COc1cc2c(cc1OC)CN(Cn1nc(Nc3ccccc3F)sc1=S)CC2 25266443 DLQQUUKUUOZGSF-UHFFFAOYSA-N 432.546 4.590 0 40 IJAB Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)cc1 32640778 XVWNJJHGXKAOOG-ROUUACIJSA-N 441.405 4.577 0 40 IJAB Cc1nc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)n(C[C@H]2CCCO2)c1C 32739683 GKPYINRDYDNTKC-HTAPYJJXSA-N 427.614 4.527 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)C3CC3)CC2)c2ccccc12 32865708 QSWMBKPTUNMUIU-SANMLTNESA-N 442.559 4.968 0 40 IJAB CC(=O)N[C@@H](CC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)c1cccs1 32879906 FDTUSCZLAPNQCD-VGXSYGJXSA-N 430.573 4.729 0 40 IJAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccccc1 34894964 VTFOZYBUAPXHKA-QNGOZBTKSA-N 431.492 4.941 0 40 IJAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)c1 35684932 WZIYSIHQPFWAEY-SFHVURJKSA-N 437.887 4.642 0 40 IJAB COC(=O)C[C@H](N[C@H]1c2ccccc2C(=O)N1[C@H](C)c1ccccc1)c1cccc(F)c1 36154242 NXBINCCJBLFLIN-WSNNEZGNSA-N 432.495 4.935 0 40 IJAB CN(Cc1ccc2ccccc2c1)C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 40104025 VNTDWVFTERBMRM-UHFFFAOYSA-N 425.554 4.581 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(Cc2ccccc2Cl)CC1 44855665 LDBIPIQNKGREHY-QFIPXVFZSA-N 442.987 4.979 0 40 IJAB Cc1ccc(OCc2nc(C)c(C(=O)NC(C)(C)c3noc(C(C)(C)C)n3)s2)cc1 65407614 UHXWRGIUPIPJBX-UHFFFAOYSA-N 428.558 4.685 0 40 IJAB COc1cc2c(cc1CN1CCC[C@@H]1c1ccc(Nc3ncccc3C)cn1)OCCO2 72353197 JFGKIXDKESOQJL-OAQYLSRUSA-N 432.524 4.646 0 40 IJAB Cc1ccc2[nH]c([C@H]3CCCN(C(=O)CCn4nc(C)nc4C)C3)c(-c3ccncc3)c2c1 72396809 POQOZCDSRZJKQW-NRFANRHFSA-N 442.567 4.543 0 40 IJAB O=C(NC[C@@H]1CCCN(C(=O)c2ccc(OC3CCCC3)cc2)C1)Nc1cccc(F)c1 84372612 CDHRHZSEALNWKH-SFHVURJKSA-N 439.531 4.821 0 40 IJAB C[C@H](NC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1)c1nnc2n1CCCC2 89913827 FWUWPXCSANGYHD-HNNXBMFYSA-N 431.471 4.567 0 40 IJAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCc5cccnc5)cc34)co2)cc1 96154276 IGSUXAVUSLCDJZ-UHFFFAOYSA-N 440.459 4.526 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 102834382 AYHWQUXYGANDNB-NILVNCKXSA-N 449.780 4.937 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSC(C)(C)C)cc2Cl)cc1 216340664 UZPYAKSLPNFAMP-UHFFFAOYSA-N 441.018 4.711 0 40 IJAB C[C@@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220427184 NVSPSHWKRDCCME-ZDUSSCGKSA-N 437.348 4.940 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222934264 IIEMYAANLTZXHB-QFIPXVFZSA-N 445.003 4.710 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1C1CCCCC1 223264351 KOPDWSQQYCYKRW-GOTSBHOMSA-N 425.646 4.539 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223315232 NHXVGWRPDSUSEW-QGZVFWFLSA-N 443.758 4.579 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 223792191 ZVVQUHPFKNSDBQ-TUACAJSNSA-N 448.592 4.638 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223876532 VQHAECLYXPKMBM-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2cccc(Oc3ccccc3)c2)ccc1Cl 223899089 VWBLNVULYNJVRX-UHFFFAOYSA-N 445.924 4.740 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 224031087 VRMBIEHYNXIRDI-JOCHJYFZSA-N 448.966 4.754 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2OC(C)C)c1 224126996 PIBZEQHCAHQLAR-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB Cc1cc(C(=O)Nc2ccc(OC(C)C)cc2)ccc1N(C)S(=O)(=O)c1ccccc1 224199565 UQEBHTXWCPUGBM-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CCc1ccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(OC)cc3)c2)cc1 224323405 JMMXWXPYJRUAJV-UHFFFAOYSA-N 438.549 4.643 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC(C)(C)CC(C)(C)C 224560270 MRVFDWANSOUWIF-UHFFFAOYSA-N 428.598 4.756 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(N4CCCC4)cc3)c2)cc1 224934621 WMTMIDYOUQHNJN-UHFFFAOYSA-N 449.576 4.673 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225614231 PLONENSNJICVGZ-GHTZIAJQSA-N 430.976 4.749 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)n1 257269479 MQDWAIYJGWGQSR-QFIPXVFZSA-N 447.564 4.522 0 40 IJAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1CCC(Cc2cccc3cccnc23)CC1 257277199 NWVXXRBIXKDMHH-UHFFFAOYSA-N 443.591 4.544 0 40 IJAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Br)c(OC)cc3OC)N21 260755794 BUCGMKFKAJUVIQ-HQOQDVMHSA-N 448.386 4.841 0 40 IJAB Cc1cc(Nc2ncc(C)s2)nc([C@H]2CCN(C(=O)c3cccc(Cl)c3F)C2)n1 585263356 DOYNJBUUSHZXEN-ZDUSSCGKSA-N 431.924 4.716 0 40 IJAB Cc1cccc(Nc2cc(C)nc([C@H]3CCCN(C(=O)/C=C/c4c(C)nn(C)c4C)C3)c2)n1 585292426 MCUFIRXPVUOERD-VIOKTNGOSA-N 444.583 4.607 0 40 IJAB Cc1cc(C(=O)N[C@H](CO)[C@H]2CCOC2)ccc1N[C@H](C)c1cc(Cl)ccc1Cl 1546304642 LGEQMFREIYTVEY-IVZHQMGZSA-N 437.367 4.602 0 40 IJAB COc1ccc(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](C)C3)cc1OC 648116 XAVRGPIGLZVXJH-CQSZACIVSA-N 431.554 4.637 0 40 IJAB CC[C@H](C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Cl 848547 NBFSHPSKGWIUBC-JTQLQIEISA-N 426.826 4.605 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Cl 876330 LTGQYLUQNYDFQP-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB Cc1ccc(-n2ncc(-c3nnc(SCC(=O)c4ccc(Cl)cc4)o3)c2N)cc1C 1352428 LVSRHXHZYRSSLR-UHFFFAOYSA-N 439.928 4.750 0 40 IJAB CN(C)c1ccc(NC(=O)[C@@]2(C)CSc3ccccc3C(=O)N2Cc2ccccc2)cc1 1410586 DFVRNHWXBKEGLK-AREMUKBSSA-N 445.588 4.898 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 2433188 TXGXLJNQOMLSDM-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccccc2Cl)nc2sc3c(c2c1=O)CCC3 2655503 RMTIZPCEOXDLRS-UHFFFAOYSA-N 448.013 4.987 0 40 IJAB O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc2c(c1)OCCO2 2890835 TUBZFYAPPWZXAH-UHFFFAOYSA-N 443.937 4.857 0 40 IJAB COc1ccc(-c2nn(CN(CC(C)C)CC(C)C)c(=S)n2C[C@H]2CCCO2)cc1 3246229 UVDWWRTXIIHZGY-OAQYLSRUSA-N 432.634 4.840 0 40 IJAB CCC(CC)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1 3280132 IBWUENKDYXSCAH-UHFFFAOYSA-N 429.973 4.744 0 40 IJAB CC(=O)Nc1ccc(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 3283060 XDTCWXYVSMJXTC-BUVRLJJBSA-N 425.488 4.902 0 40 IJAB CCCn1c(SCC(=O)N(C)C2CCCCC2)nc2sc3c(c2c1=O)CCCC3 3304309 MFTDSRSUCXSMTL-UHFFFAOYSA-N 433.643 4.630 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccc2c(c1)CCC2 3406031 DVJRWDRCVUZETM-UHFFFAOYSA-N 430.533 4.806 0 40 IJAB COc1cc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1 3407088 YQSIEVACZHRJKQ-RCCKNPSSSA-N 430.529 4.879 0 40 IJAB O=C(Cn1c(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccccc21)c1ccccc1 3418601 ZGCFPVUOLVFMJB-UHFFFAOYSA-N 444.966 4.895 0 40 IJAB COc1cc(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)cc(OC)c1OC 3655414 GRQLJSPWDOLWDT-UHFFFAOYSA-N 431.444 4.942 0 40 IJAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C2 6088301 QJPMWAHYGNAAAD-QFYYESIMSA-N 443.409 4.861 0 40 IJAB Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 6841355 XRFZSGPFHTZYHS-UHFFFAOYSA-N 428.598 4.882 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 7387950 BGNVJDXIVRHHQM-AWNIVKPZSA-N 425.960 4.687 0 40 IJAB CCCCN(C)C(=O)c1ccc2c(=O)n3nc(Nc4cc(C)ccc4C)sc3nc2c1 8593166 VTDUPDFFPHAYEO-UHFFFAOYSA-N 435.553 4.537 0 40 IJAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CCCCC3)cc1 8919197 HMJSPIROOPIFNN-UHFFFAOYSA-N 441.597 4.702 0 40 IJAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1OC 9062652 YNEWVOYDWDNUEY-UHFFFAOYSA-N 445.003 4.708 0 40 IJAB CC(C)Oc1ccc(C(=O)N2CCN=C2SCc2ccc(Br)cc2)cc1 9381037 HPZNIXKXFIAWHI-UHFFFAOYSA-N 433.371 4.982 0 40 IJAB CCC(=O)N(c1nnc(SCc2csc(-c3ccccc3OC)n2)s1)C1CC1 9501821 CQQSTBAAQALGHD-UHFFFAOYSA-N 432.596 4.868 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCC(Cc2ccccc2)CC1 9595357 WUTKIHFUBSBBJS-UHFFFAOYSA-N 446.620 4.777 0 40 IJAB CC(C)Cn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2ccccc21 9670084 ZJLAZGHJAYXECO-UHFFFAOYSA-N 444.988 4.535 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nncn3-c3ccccc3F)cs2)cc1 9730911 ZHKBSEGFLUCQGR-UHFFFAOYSA-N 439.541 4.645 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@@H](c3ccco3)C2)cc1 9790264 XMGHCFROQQSLSJ-HXUWFJFHSA-N 432.505 4.635 0 40 IJAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2C)c(C)n1CCc1ccc(Cl)cc1 9818321 XTTXXLUCGDOEDO-UHFFFAOYSA-N 428.989 4.982 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@@H]1CC(c3cccs3)=NN12 10214613 MCRZNPNEUNLAFM-SFHVURJKSA-N 441.553 4.639 0 40 IJAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 10328237 VRJKIACOGMBSER-UHFFFAOYSA-N 429.567 4.639 0 40 IJAB CCOc1ccccc1[C@@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 10352989 RCHDZQWYKHAYIX-QFIPXVFZSA-N 448.548 4.730 0 40 IJAB CCOCCCn1c(=O)c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc12 11878076 TWZDJVBDSFACLY-UHFFFAOYSA-N 446.935 4.556 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cc1C 12254289 BZFJMKSGOCZHDZ-MBSDFSHPSA-N 430.552 4.753 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1OC 12495550 YYVUZJGYXZNHJB-FNZWTVRRSA-N 444.487 4.717 0 40 IJAB CCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 12566015 AADWEOCWSOIPHT-IVKJLDKCSA-N 442.419 4.731 0 40 IJAB O=C(CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCCO2 12598750 VZBWDFXONONDFW-SFHVURJKSA-N 436.533 4.784 0 40 IJAB CCCCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccco4)n3)nnc12 12780941 QFYLDZZQCLRMEG-UHFFFAOYSA-N 437.550 4.853 0 40 IJAB Cc1c(C(=O)c2ncc(C(F)(F)F)cc2Cl)nnn1-c1ccc(C(F)(F)F)cc1 12953723 UNKRVSHOUFUNQI-UHFFFAOYSA-N 434.727 4.893 0 40 IJAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)Nc1ccc2c(c1)OCCCO2 13015178 ZBGWBKOENGDWEI-UHFFFAOYSA-N 435.427 4.541 0 40 IJAB COc1ccc2c(CC(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)coc2c1 13109312 PXYWZSJGMGTGBU-UHFFFAOYSA-N 437.883 4.879 0 40 IJAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2cccs2)c1C 13149078 VPHUYCMXVQLLLX-UHFFFAOYSA-N 444.578 4.891 0 40 IJAB COc1ccc(-c2nnc(NC(=O)COc3ccc(C(C)(C)C)cc3)s2)cc1OC 13803694 GOHXIAKZXGTBNN-UHFFFAOYSA-N 427.526 4.537 0 40 IJAB CC(=O)NCCCc1ccc(C(=O)COc2ccc3cc(Br)ccc3c2)cc1 14199735 HXMNXWGKHIOTQG-UHFFFAOYSA-N 440.337 4.933 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)COc2cc(C)c(Cl)cc2C(C)C)cc1 15279987 LVWDYGUGGRQWSO-HNNXBMFYSA-N 446.931 4.679 0 40 IJAB CCCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2Cl)c(OC)c1 17098708 YBAUGQKWVDXEQG-UHFFFAOYSA-N 433.961 4.994 0 40 IJAB CC(C)(C)[C@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1 19082292 YFGIYBBEGZATNI-OLMNPRSZSA-N 435.494 4.632 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)c3sc(C)nc3C)cc2N1 19520732 YRGOBEPYLOLHEG-BPLDGKMQSA-N 427.496 4.631 0 40 IJAB COCc1ccc(C(=O)N2CCC(c3ccc4c(C)nn(-c5ccccc5)c4n3)CC2)cc1 19744608 REXDMTCPVABNAV-UHFFFAOYSA-N 440.547 4.895 0 40 IJAB COc1ccc(C(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CN(C)CC4)cc1 19852758 QBYRPAKIVVKUDW-UHFFFAOYSA-N 435.574 4.835 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20495798 BXNYQKJURQCVPS-QFIPXVFZSA-N 440.540 4.597 0 40 IJAB O=C(CCc1nc(CSc2nnc(-c3ccccc3)o2)no1)Nc1ccc(Cl)cc1 21721475 UIDQHQRFKQPCMJ-UHFFFAOYSA-N 441.900 4.637 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607754 IUJXGIKWNCXZGM-UHFFFAOYSA-N 430.888 4.602 0 40 IJAB CCN(CC)[C@@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)c1ccccc1 24975915 PMVJRWBQLBTEEU-VWLOTQADSA-N 442.563 4.726 0 40 IJAB COc1ccccc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccc(C)cc3n2)c1 33068094 FCXUTTIIOGNZOQ-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ncc(Cl)c(Cl)c3Cl)n2)o1 36791092 CSQMXZYFVUNKKU-UHFFFAOYSA-N 445.715 4.647 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C(C)C)cc2)cc1Cl 39986495 DRBPBODSZMKJFT-UHFFFAOYSA-N 438.977 4.511 0 40 IJAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccccc1OC 45890661 VMDKIMSEFRACRE-UHFFFAOYSA-N 442.151 4.926 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccsc2c1=O 57426241 OOTBCXRJDSRRLK-UHFFFAOYSA-N 425.938 4.637 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488782 DWKSVXQCUVCAKO-UHFFFAOYSA-N 433.574 4.635 0 40 IJAB COC(=O)c1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(OC)cc2)c1 67297617 MORRSCMMIGJIDG-PNHLSOANSA-N 428.444 4.713 0 40 IJAB CCCCOCCN(C(=O)CSCc1ccccn1)c1ccc(Br)cc1 72288261 NUZZWSMUPPVZJU-UHFFFAOYSA-N 437.403 4.927 0 40 IJAB O=C(NCCc1ccncc1)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1 96154478 RHNMXUOQRBGJQN-UHFFFAOYSA-N 426.501 4.986 0 40 IJAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NCc1ccccc1 100167412 NKVOCSCXBJQULQ-NYMACZPPSA-N 445.902 4.548 0 40 IJAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1 101020661 PRWRJGNDJHHWEO-GPXOXTDOSA-N 426.516 4.971 0 40 IJAB CCCNc1c(NC(=O)Nc2cc(Cl)c(OC)cc2OC)c(=O)oc2ccccc12 101096123 JULJUDHZODYJEV-UHFFFAOYSA-N 431.876 4.930 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 137348049 XPPKOYYESIAYBW-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206789866 HMJFPVFRWGIUCA-HXUWFJFHSA-N 440.469 4.768 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 222379409 RUYLMTUXFGQFOS-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(CC)cc1 223180608 PIEZSAIPUZJPIS-GOSISDBHSA-N 430.976 4.615 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 223629163 SIGIZTZRGLWCNO-OAQYLSRUSA-N 448.966 4.752 0 40 IJAB Cc1cc(C(=O)NCc2ccc(F)cc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224007668 POVCBHWDYXGLEN-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1C 224050488 NWIUDPUOLRWMID-SFHVURJKSA-N 430.976 4.668 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224311518 LERFPPUIVBITIU-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224447840 VDEVANBHOBAUFC-NRFANRHFSA-N 438.612 4.941 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224552790 HHFNUGQKVBRVKZ-HSZRJFAPSA-N 438.612 4.943 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224837356 RRKACZRTORFIIU-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224840448 AVDIOQZWYKSHFA-IBGZPJMESA-N 440.559 4.633 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1Br 224924214 YMVGAHYRSBPJMB-UXHICEINSA-N 441.398 4.977 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 225272254 FZCHWNWAQPFAGD-QHCPKHFHSA-N 428.548 4.627 0 40 IJAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)COc1cccc2c1CCCC2 225292623 IVMQNMBGQXZLFP-UHFFFAOYSA-N 433.552 4.950 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 225523772 NSMTUHILENXNLZ-RUZDIDTESA-N 446.616 4.782 0 40 IJAB O=C1C[C@H](N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2)C(=O)N1c1cccc(F)c1 253562170 CYWDRFVTCRMRAZ-JYFHCDHNSA-N 439.490 4.587 0 40 IJAB O=C(c1cc([C@H]2CC[C@H](CNCc3ccccc3)CC2)nc2ccccc12)N1CCOCC1 257280441 OKVSRAHCCWVSTD-YHBQERECSA-N 443.591 4.771 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3ccncc3c1)C2 257294307 QTNALFRDIGQYCH-DQEYMECFSA-N 441.575 4.756 0 40 IJAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 390829391 DXOCDTQXWPTBLE-UHFFFAOYSA-N 449.452 4.527 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)c2ccccc2)cc1 408626024 KHBBYYRDAKRASS-UHFFFAOYSA-N 432.339 4.853 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O)Nc1cccc(F)c1 409239285 MLPIHXCWOHMGQB-LHHJGKSTSA-N 441.267 4.513 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 409409010 FRTVUDUHUNNIOC-UHFFFAOYSA-N 436.533 4.868 0 40 IJAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1C(=O)CCC1=O 639578 BQEKCHZGVRHLCY-QFIPXVFZSA-N 438.527 4.794 0 40 IJAB O=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)N1CCCCC1 1372358 WSNIJXQXCHTDDM-UHFFFAOYSA-N 449.989 4.619 0 40 IJAB Cc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)c(C)c1 1785672 FNSQQFIRWLNKFL-UHFFFAOYSA-N 444.560 4.695 0 40 IJAB CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCOC(=O)c1ccccc1 1912331 CQUBQAKUKSMSOA-UHFFFAOYSA-N 433.291 4.987 0 40 IJAB CN(Cc1cnn(C)c1)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2503256 FKIKPHXCICSLMJ-UHFFFAOYSA-N 435.325 4.670 0 40 IJAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3ccc(F)cc23)cc1 2715789 ARIWAYZGFDBQJI-UHFFFAOYSA-N 435.476 4.836 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 2759661 NARGBWAZRRVHDO-IRXDYDNUSA-N 429.538 4.956 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2)c1 3224072 XQENRSIWPDXGJB-CVJKAFSHSA-N 443.455 4.554 0 40 IJAB Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 3229525 GOTABQFHFTURLY-UHFFFAOYSA-N 441.475 4.515 0 40 IJAB COc1ccc(-c2nn(CN3CCC[C@H](O)C3)c(=S)n2-c2ccccc2C(C)C)cc1 3277883 AFZQFUYMFAHIIP-IBGZPJMESA-N 438.597 4.616 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCc3ccccc3Cl)cc12 3348176 HLWVNLNSZXULKR-UHFFFAOYSA-N 439.924 4.522 0 40 IJAB COC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cccc(C)c1C 3356316 QXBXQWIUDBHAEB-UHFFFAOYSA-N 441.119 4.867 0 40 IJAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)NC1CC1 3445166 OSQOKBDODFLJDM-UHFFFAOYSA-N 439.587 4.546 0 40 IJAB CCOc1ccc2nc(Nc3nc(CSc4ccc(C)cc4)cc(=O)[nH]3)nc(C)c2c1 3855439 PDYAPWXBBBFVTJ-UHFFFAOYSA-N 433.537 4.765 0 40 IJAB COc1cc([C@H]2c3cc4c(cc3O[C@H](Nc3ccccc3)[C@H]2C)OCO4)cc(OC)c1O 5741970 KIMKJIOHFAZKKP-RJZKYMFLSA-N 435.476 4.737 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)cc1Br 8440849 KRPCOWBKDRFQCD-UHFFFAOYSA-N 447.310 4.605 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)c1 8613856 HGPFOCIQAJNUSR-UHFFFAOYSA-N 433.892 4.831 0 40 IJAB Cc1ccc(N2O[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]2c2ccc(Cl)cc2)cc1 8763807 PMGVEKQRRLEQFH-DNVJHFABSA-N 432.907 4.695 0 40 IJAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12 9360966 ZXFBTPLNHCOFEY-FQEVSTJZSA-N 430.335 4.876 0 40 IJAB O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCCC1=CCCCC1 9467645 KEQCHKKHLFTDNW-UHFFFAOYSA-N 426.127 4.859 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)o2)cc1 9494932 MMMJHOABIPUJPS-UHFFFAOYSA-N 442.523 4.601 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc2c(c1)OCCO2 9583931 SWHCCBFSIFFIFL-UHFFFAOYSA-N 441.512 4.952 0 40 IJAB CCn1c(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)nnc1-c1ccco1 9613649 YMGCFOSOHXTFPI-LJQANCHMSA-N 442.541 4.757 0 40 IJAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1 9713832 XRQKDHYJNWKZEU-UHFFFAOYSA-N 428.517 4.745 0 40 IJAB CC(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccccc1C 9937714 KKKAECVBYDTMBX-UHFFFAOYSA-N 438.936 4.735 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)cc1 10112426 WHYROWXCFAFROL-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3nc(C(C)C)cs3)cc2)c1 10556741 HPSPJLQEXKMDNL-UHFFFAOYSA-N 429.567 4.936 0 40 IJAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1 10899857 MBHGDLYKYPAYCK-UHFFFAOYSA-N 437.584 4.974 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)c1 12140533 VIPJIJANMBTULW-UHFFFAOYSA-N 437.590 4.537 0 40 IJAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)c3c(C(C)C)noc3C)cc2)n1 12222749 ONILFJDWJCQYGU-UHFFFAOYSA-N 427.508 4.864 0 40 IJAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccc(C)cc2)C1=O 12785876 XKJAWYCVPXDGBT-SANMLTNESA-N 443.503 4.583 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1csnn1)c1c(C)cc(C)cc1C 12871085 ROTXIJYWQFOSOJ-FQEVSTJZSA-N 440.569 4.749 0 40 IJAB CCOC(=O)N1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 12914417 CXXSPWIUYBYANU-UHFFFAOYSA-N 445.548 4.699 0 40 IJAB COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1=O 13102696 VSOCSYIMHLNWBV-GFCCVEGCSA-N 426.822 4.667 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3N3CCCC3=O)cc2)cc1 13114425 NSHAFRKZGJQZQF-UHFFFAOYSA-N 443.503 4.717 0 40 IJAB Cc1cc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)c(C)n1C[C@H]1CCCO1 13114808 RVJNGFIISAMDKN-OAQYLSRUSA-N 432.520 4.798 0 40 IJAB O=C1C[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 13607102 CQDCWJCYLWGZSU-NRFANRHFSA-N 441.462 4.629 0 40 IJAB COc1ccccc1-c1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)cs1 13693123 PXQDDVQNZOYALH-UHFFFAOYSA-N 425.941 4.855 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2CC)cc1 13871652 QLNHBKCMOYOULY-ROUUACIJSA-N 438.597 4.970 0 40 IJAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 14117446 OVAROLLLWJNEHG-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB COc1cc(NC(=O)c2ccccc2OC(F)F)c(OC)cc1NC(=O)c1ccccc1 14718049 OILNMZMUZQLVNK-UHFFFAOYSA-N 442.418 4.810 0 40 IJAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 17097876 KZHUXNJTPKEJJI-AWEZNQCLSA-N 432.387 4.955 0 40 IJAB C[C@H](CCN1CCC[C@@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1)c1ccccc1 19455658 DZKQVSMRZAQSIM-WHSBFGAESA-N 428.580 4.854 0 40 IJAB COc1ccc(CNC(=O)c2cc([C@H]3CCCN(Cc4ccc(Cl)cc4)C3)no2)cc1 19555798 VGSRZHHDCLVJAC-IBGZPJMESA-N 439.943 4.646 0 40 IJAB COc1cccc([C@@H]2CN(Cc3ccccc3N3CCCCC3)C[C@]23CCCCC(=O)N3)c1 19566129 HDTLQZJNIFQBGG-LBNVMWSVSA-N 447.623 4.714 0 40 IJAB Cc1n[nH]cc1C(=O)N1CCC[C@@H](c2nc(Nc3ccccc3)n3c(C)c(C)sc23)C1 19582383 APTMCKMPHUWAAH-QGZVFWFLSA-N 434.569 4.808 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21 20766420 RLYWQWSJMMRMCO-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1 22074130 QCNDWHZGNXYWLN-UHFFFAOYSA-N 442.781 4.941 0 40 IJAB CC[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 22526591 DVTBXLNUBWFUKY-INIZCTEOSA-N 449.787 4.680 0 40 IJAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(F)cc1F 23126502 NEUQPBMIRVAXIK-UHFFFAOYSA-N 437.489 4.979 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)cnc12 25285253 ZJTOTIDBQKZJMM-DEOSSOPVSA-N 425.532 4.585 0 40 IJAB C[C@H]1CN(C(=O)c2ccccc2NC(=O)c2cc(F)c(Cl)cc2Cl)C[C@H](C)O1 26545104 SOCNFSMYAQQVLS-RYUDHWBXSA-N 425.287 4.634 0 40 IJAB CC[C@@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 30754993 FUJWWZCIMCGIGA-GOSISDBHSA-N 426.866 4.865 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1OC 32895204 JUKRWNFKCOQILB-SFHVURJKSA-N 433.464 4.786 0 40 IJAB COc1c(Br)cc(C(=O)NCc2ccccc2)cc1OCc1ccccc1 33612689 TZLTUUYZLIQSPV-UHFFFAOYSA-N 426.310 4.967 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)o1 34909793 NYANOYVPBYJBQT-FYJGNVAPSA-N 449.484 4.882 0 40 IJAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)C)c3)c2=O)c(C)c1 57493154 IWVQNKMHFMKFRU-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB COc1ccc(CC[C@H](C)NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 60137693 IQQCLWLCFCXJRS-NBGIEHNGSA-N 430.548 4.694 0 40 IJAB CCOc1cc(C(=O)OC)cc(NC(=S)Nc2ccc(F)cc2Cl)c1OCC 71761731 BFYIAGDJYKWYQY-UHFFFAOYSA-N 426.897 4.872 0 40 IJAB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)CSc1nc2ccccc2o1 95482037 VRPVLEOGTJZQLK-UHFFFAOYSA-N 449.454 4.967 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1)[C@@H]1OC(=O)c2ccccc21 102953436 JPPDCOCQPIBKKH-NZQKXSOJSA-N 447.874 4.567 0 40 IJAB O=C(NCCc1ccc(OC(F)F)cc1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 103207602 CVBIIJBPJZCTFH-SNEKZUEESA-N 428.317 4.681 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C 107730865 PAGCYINYDWFCPL-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 138708382 VBZGEIKKVKGGPZ-IAGOWNOFSA-N 429.303 4.502 0 40 IJAB COc1ccc(C(=O)O)cc1NC(=O)c1sc2nc(-c3ccccc3)c(C)cc2c1N 215692835 XSDZJHABKZQHPO-UHFFFAOYSA-N 433.489 4.813 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 223190253 JHQZRROPSRAGNY-IBGZPJMESA-N 430.976 4.669 0 40 IJAB C[C@@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 223876136 CHRHBXIBNKEMPA-MRXNPFEDSA-N 443.952 4.814 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc2c(c1)OCO2 224008511 JLHBIVPNDYMIKJ-XZOQPEGZSA-N 432.549 4.904 0 40 IJAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 224101829 DRGQSYBGCLFTST-IBGZPJMESA-N 442.987 4.546 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224244759 SVVXIAUTGBZZPS-GOSISDBHSA-N 433.017 4.763 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 224705953 WFCOLUAHYSODAD-SFHVURJKSA-N 433.017 4.825 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224760569 YQLAKVKDSBWKRJ-SANMLTNESA-N 428.576 4.702 0 40 IJAB CC(C)[C@@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 225194910 OAKFYKQUQYLOHW-HXUWFJFHSA-N 436.577 4.856 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 225210961 LZZPDQLYVSONBW-RTBURBONSA-N 430.589 4.699 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225364045 MXJRDKFEOZSBAX-JOCHJYFZSA-N 428.598 4.511 0 40 IJAB COc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225667282 SSRWWUOOIRPXSC-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)CCc3ccccc3F)CC2)on1 257263180 LOTQFPNCEPAOFX-KESTWPANSA-N 436.531 4.910 0 40 IJAB COc1cccc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)c1 257271930 NAJQBMPLMXFCFQ-UAPYVXQJSA-N 442.519 4.997 0 40 IJAB O=C(N1CC[C@H](Cc2ccc3ncccc3c2)C1)C1(Cc2ccc(F)cc2)CCOCC1 257281051 ONKPLVXBUJOFTQ-JOCHJYFZSA-N 432.539 4.804 0 40 IJAB CN(CC(=O)N1CCC(c2ccc(Cc3ccc(F)cc3)cn2)CC1)Cc1ccccc1F 257291730 QIJREINFHSDQGU-UHFFFAOYSA-N 449.545 4.789 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1 257306285 STQFAKCRLCLBST-JOCHJYFZSA-N 442.563 4.885 0 40 IJAB CC(C)n1c(CN2CCO[C@@H](c3cccc(Nc4ccccn4)n3)C2)nc2ccccc21 257338014 YVLOBZFUUUMISY-JOCHJYFZSA-N 428.540 4.724 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(C)cc3C)c2)cc1 260561548 JWJWTMKFHRJPRI-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)cc1Cl 408626179 USEMIZVZZPXYKI-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC(C)N1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 409015775 FRCZMAYDRQTXBG-XNTDXEJSSA-N 438.290 4.527 0 40 IJAB COCCC(C)(C)NC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 545424302 XFSANICMBQPERG-UHFFFAOYSA-N 429.948 4.756 0 40 IJAB Cc1cc(-n2nc3cc(Cl)c(N)c(Br)c3n2)cc(C)c1Br 575414767 DQSHAMGVUYPGFF-UHFFFAOYSA-N 430.531 4.798 0 40 IJAB O=C(Nc1ccc(-n2ccnc2)c(F)c1)c1coc(-c2ccc(Br)cc2F)n1 1527650119 VEQMPIPSYNJFAI-UHFFFAOYSA-N 445.223 4.820 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(Cl)cc2Cl)cc1 645506 SKKHUMVTNSRBRJ-GOSISDBHSA-N 430.295 4.521 0 40 IJAB COc1ccc(Cl)c2c1[nH]c1nc(SCC(=O)Nc3c(C)cccc3C)nnc12 862176 RMDCTKLLUZMGBY-UHFFFAOYSA-N 427.917 4.516 0 40 IJAB CCOC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc2c1CCCC2 984192 ISOQDZVGKQQRIT-UHFFFAOYSA-N 427.444 4.840 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc1 1326503 CZKJGMYFWGHPHD-YOEHRIQHSA-N 447.417 4.737 0 40 IJAB COc1cc(C(=O)N(CC(C)C)c2nnc(-c3ccccc3C)s2)cc(OC)c1OC 1345355 HUIVLIKQYLAULK-UHFFFAOYSA-N 441.553 4.842 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)ccc12 2104243 ZYGKAYLZIYAUON-UHFFFAOYSA-N 429.513 4.592 0 40 IJAB biogenic CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2427435 AWVZZUFXXMSLOG-HXUWFJFHSA-N 448.500 4.715 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc(I)cc1 3409822 XYKFZUGNNQKLNZ-SECBINFHSA-N 437.060 4.971 0 40 IJAB Cc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c1 3486770 ZSYBNSZURNAUJC-OAHLLOKOSA-N 436.566 4.522 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)C(C)C 5944589 HDRISUIIJDWYIM-UHFFFAOYSA-N 440.352 4.723 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(CCCOc3ccc(Cl)c(C)c3)nc2c1 6101389 PZVOXONAJRAKER-UHFFFAOYSA-N 435.977 4.567 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccccc2)cc1OCC 8430666 DONKMFZSLLFDGJ-UHFFFAOYSA-N 425.266 4.731 0 40 IJAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 8753274 NDEKTFNMAUXRSD-NRFANRHFSA-N 441.531 4.640 0 40 IJAB CO[C@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 9057149 FBJXANMTGLUQFC-SIKLNZKXSA-N 446.425 4.534 0 40 IJAB CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9125947 QEVBWBLTJGOEQA-KUHUBIRLSA-N 441.622 4.524 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2S(C)(=O)=O)cc1 9128655 FFGKRSUAUTWBQH-QFIPXVFZSA-N 446.532 4.551 0 40 IJAB Cc1cc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1Br 9197341 GSYLXOCVINXNDD-UHFFFAOYSA-N 435.749 4.902 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c1 9236928 QKDPCMDLKYPIAQ-YADHBBJMSA-N 441.560 4.960 0 40 IJAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 9237173 JLIRMWWVNHXXAR-SFTDATJTSA-N 445.523 4.790 0 40 IJAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9293672 SWSUHBBWVUFAQU-XZOQPEGZSA-N 443.894 4.548 0 40 IJAB COc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3\N=C(S)NC3=O)cc2c1 9313211 WQPXZRZSZKJKBE-YVLHZVERSA-N 427.938 4.805 0 40 IJAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)Nc1ccccc1N1CCCC1 9339166 CLWXCSGJMSVBIF-UHFFFAOYSA-N 432.471 4.980 0 40 IJAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1 9357369 PHKMKMUYKOELEU-SFHVURJKSA-N 431.311 4.582 0 40 IJAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2)c1 9425916 XHNRGQWMYGTJSC-UHFFFAOYSA-N 438.863 4.536 0 40 IJAB COc1cc(CN(C)C(=O)c2cc(=O)c3ccccc3o2)ccc1OCc1ccccc1 9464727 BVJKIVMRTPJOFE-UHFFFAOYSA-N 429.472 4.653 0 40 IJAB O=C(CNC(=O)C1CCCCC1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 9491540 VCARSNYNJOUWGR-FQEVSTJZSA-N 437.971 4.766 0 40 IJAB CCN(CC(=O)NC(C)(C)C)C(=O)c1oc2ccccc2c1CSc1nc(C)cs1 9593738 NNEGONWIBITBHU-UHFFFAOYSA-N 445.610 4.867 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Nc1cccc(-c2nnc3n2CCCCC3)c1 9780637 ZJTCYTBUTUXBNN-OAHLLOKOSA-N 439.947 4.773 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)CC1 9990643 DAWQDVSTFIXDJV-FNORWQNLSA-N 446.330 4.899 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(CC(C)(C)CN4CCCC4)C3)cc2n1 12220431 QZBNIVWHHQAKCO-KRWDZBQOSA-N 437.554 4.783 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1c(N)c(C(=O)c2ccc(F)cc2)n2ccccc12 12342148 SBBJWGJHNBVSOA-UHFFFAOYSA-N 437.858 4.806 0 40 IJAB O=C(CNc1ccc(NC(=O)C2CC2)cc1C(F)(F)F)Nc1ccccc1OC(F)F 12538176 CLVDUUQTJKVGBB-UHFFFAOYSA-N 443.372 4.706 0 40 IJAB CCOc1ccc(C(=O)[C@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 12554103 JPVZIMHVYRLXCF-HOTGVXAUSA-N 442.560 4.791 0 40 IJAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccc(N2CCCCCC2)cc1 12621166 PBAUFRQSABTMGN-UHFFFAOYSA-N 445.350 4.722 0 40 IJAB CC(=O)c1ccc(-c2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)N(C)C)o2)cc1 12676842 SROSJTCIOCMSKE-LJQANCHMSA-N 428.891 4.974 0 40 IJAB CCn1c(=O)c(C)nc2cc(C(=O)N(CCc3cccs3)Cc3cccs3)ccc21 12857189 FWQZMSGGNBFGJN-UHFFFAOYSA-N 437.590 4.733 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976453 WPMORWHRGXLHGI-NAVXVDNBSA-N 436.474 4.731 0 40 IJAB COc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccc(C(C)C)cc2)cc(Cl)c1OC 13096157 VSQDQALTNVZMTI-RFKZRZAASA-N 445.943 4.914 0 40 IJAB O=C(CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1)c1ccc(Cl)s1 13566529 FKKBMLVOKMAOMY-UHFFFAOYSA-N 425.926 4.686 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)Oc1ccccc1Cl 13870853 NOLKIHZLYJWVOC-AWEZNQCLSA-N 446.960 4.831 0 40 IJAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2=O)cc1 13944231 MUOHWQDNTIDNOO-OAHLLOKOSA-N 426.929 4.527 0 40 IJAB COc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC 13995394 CGMDXAGZHFDYGH-XCLFUZPHSA-N 427.501 4.500 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 14071005 NOLPAWNSOQYUMK-MRXNPFEDSA-N 437.590 4.531 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 16479598 NSOQBXZYJYYRKQ-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB Cc1ccc(-c2ccc(C[C@]3(C(=O)N(C)C)CCCN(C(=O)c4cccnc4)C3)cc2)cc1 19212438 WQXJXFPFUDJEEJ-MUUNZHRXSA-N 441.575 4.610 0 40 IJAB O=C(CCc1ccco1)N1CCc2nc(-c3cccnc3)nc(Oc3ccc(F)cc3)c2C1 19341230 ZYBQPTRDJVQFEM-UHFFFAOYSA-N 444.466 4.581 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 19400563 OVDVIHZHNCOBMB-CYFREDJKSA-N 439.481 4.882 0 40 IJAB CCCc1ncc(-c2ccncc2C)c([C@H]2CCCN2C(=O)c2sc(NC)nc2C)n1 19525665 WRELXSSWMJUCGQ-GOSISDBHSA-N 436.585 4.583 0 40 IJAB COc1ccc([C@H]2CN(C(=O)C3CCC3)[C@@H]3CCN(Cc4cccc(F)c4F)C[C@H]23)cc1 19557738 IENUCMFLDDRVGN-CQOQZXRMSA-N 440.534 4.590 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2OC)nc(C2CC2)n1 19592123 UNQLNHIWYCOSDR-OAQYLSRUSA-N 441.535 4.599 0 40 IJAB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)c1 19632662 BYTMQVJVJDBIDA-UHFFFAOYSA-N 440.908 4.744 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1sccc1C 19818290 CESUZAHAVUBAQQ-MOPGFXCFSA-N 425.554 4.568 0 40 IJAB CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1 20103516 WUQSUPVHZHDFBN-HSZRJFAPSA-N 439.519 4.671 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 20108886 AGOBBRVMGQOHKF-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@H](c1cccc(OCc3ccccc3)c1)SCC(O)=N2 20744806 CEFMYJIIKGAGCX-QFIPXVFZSA-N 443.532 4.974 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1 22390976 QWECGXNBMNCYMN-UHFFFAOYSA-N 446.569 4.846 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2c(C)nn(-c3ccccc3)c2C)cs1 23634725 WQFWGAYPCGJYKQ-UHFFFAOYSA-N 446.532 4.987 0 40 IJAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1 24876652 CYHMJFMMCWUZKA-INIZCTEOSA-N 444.457 4.583 0 40 IJAB CCCc1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 26781380 DYCODDRPOXXDBG-MHZLTWQESA-N 444.619 4.786 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1N=C(c2ccco2)C[C@@H]1c1cccs1 32672100 JIZIXNNUENCREY-MRXNPFEDSA-N 426.519 4.582 0 40 IJAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccccc1Br 33660503 DXJGWTPDLNZTKH-UHFFFAOYSA-N 438.778 4.830 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39761996 PWXSMGWXBSHONG-KRWDZBQOSA-N 427.976 4.719 0 40 IJAB O=C(CCOc1ccc(F)cc1Cl)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 48286401 GWBHZORXCIFFBV-HXUWFJFHSA-N 427.907 4.687 0 40 IJAB O=C(c1ccccc1Br)N1CCC(Oc2nc3c(F)cccc3s2)CC1 49432334 WHMAIQHENADYEY-UHFFFAOYSA-N 435.318 4.882 0 40 IJAB Cc1cccc(-n2ncc(C(=O)Nc3cccc(-c4ccc(O)nn4)c3)c2C(F)(F)F)c1 61459660 YGKRWGGVEGHENF-UHFFFAOYSA-N 439.397 4.614 0 40 IJAB O=C1CSc2ccc(C(=O)Nc3nc(-c4cccc(Br)c4)cs3)cc2N1 72245367 PIKZERDCSPBTAY-UHFFFAOYSA-N 446.351 4.869 0 40 IJAB CCOc1ccccc1CNc1c(C(=O)N2CCSCC2)cnc2ccc(F)cc12 72328490 GESJFHQDAWWVPW-UHFFFAOYSA-N 425.529 4.574 0 40 IJAB CN(C(=O)c1c[nH]nc1[C@@H]1CCCCN1C(=O)CCc1ccccc1F)C1CCCCC1 72351363 PUNFGPFYYDYIAB-QFIPXVFZSA-N 440.563 4.640 0 40 IJAB COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CCN(C[C@@H]2CC=CCC2)CC1 72376684 ZJXJPEDFHPVPFC-LJQANCHMSA-N 436.600 4.763 0 40 IJAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1cccc(C[S@](=O)C2CCOCC2)c1 78814040 PTVAELPAGOBPEP-HYDGNGQDSA-N 434.989 4.993 0 40 IJAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc(-c4ccccc4C)n3N)cc2)cc1 89637070 RNUMUAVKZMRPEF-UHFFFAOYSA-N 445.548 4.799 0 40 IJAB COc1ccc(-c2c(C)noc2-c2ccc(OCCN3CCCCC3)cc2O)cc1OC 94993456 ZBURHEBDOWFPCE-UHFFFAOYSA-N 438.524 4.905 0 40 IJAB COc1ccc(Br)cc1-c1nc(CN2CCC[C@H](c3ncc[nH]3)C2)cs1 95962947 NOVFYLJEFTWWEQ-ZDUSSCGKSA-N 433.375 4.684 0 40 IJAB COC(=O)C[C@H](c1cccc(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115014 ILJWEARXVABSCD-GOSISDBHSA-N 446.455 4.575 0 40 IJAB biogenic CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 106742022 LYGQDYYPJBZMKD-NVNXTCNLSA-N 426.277 4.853 0 40 IJAB CC[C@H](C(=O)Nc1cccc(SC)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220694848 USIGPTAPYOBCQJ-QGZVFWFLSA-N 447.409 4.899 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220923632 KPEGOAAVUPTMQO-HNNXBMFYSA-N 435.471 4.841 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC(C)C)cc1 222541880 FWTFWGKGTDKSJW-JOCHJYFZSA-N 430.976 4.613 0 40 IJAB O=C(NCCSC1CCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 222602298 SVQRKZKVRDIVFY-UHFFFAOYSA-N 439.002 4.546 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@@H](C)C(=O)NC(C)(C)C 222700954 DPJZRBSDFUPPHY-IBGZPJMESA-N 445.003 4.976 0 40 IJAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccccc1O 224596208 LOTLTNPDOUUKNC-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224977372 MASCKBGINWVSHW-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)COc3ccc(Cl)cc3Br)ccc21 225101513 PJLMYDIXMOWNAD-UHFFFAOYSA-N 441.734 4.516 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225127393 JTZYPFZMJMMXDE-VWLOTQADSA-N 436.596 4.939 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(CC)cc1 225246590 HZEYPDSBNCSACS-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB Cc1cccc(CSCCNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c1 225527961 FWXGZSTUYBXSHH-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 225597577 YRFJPHWJKJSSLO-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCCCCC2)cc(N2CCCC2)n1 225936752 BWGHZJYQGAUZMB-UHFFFAOYSA-N 445.036 4.597 0 40 IJAB C[C@H](C(=O)NC[C@H]1CC[C@H](c2nc(N(C)C)ncc2-c2ccncc2)CC1)c1ccccc1 257249636 JJDSQNONKPTIDD-JTAQYXEDSA-N 443.595 4.798 0 40 IJAB Cc1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)Cc3sc(C)nc3C)CC2)n1 257260060 LBEJBNJHVKFXAK-WGSAOQKQSA-N 435.597 4.553 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257290087 QBNFLYKNURTWBL-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB O=C1Nc2ccccc2S/C1=C\c1cc(Br)c(I)o1 409103382 GTWFXYWHZMVAMP-WDZFZDKYSA-N 448.079 4.732 0 40 IJAB Cc1nc(-c2ccccc2Br)sc1[C@H](C)Nc1ncnc2nc(N)ccc12 535592490 AUJQWDLZLSELHY-JTQLQIEISA-N 441.358 4.975 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1ccccc1F 643564495 QNGLJIGDXXOUQM-NRFANRHFSA-N 440.559 4.556 0 40 IJAB O=C1NC[C@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1ccccc1F)C2 643589321 PVXOGJXYRWSZQZ-SANMLTNESA-N 438.543 4.821 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 642125 ATZXXOJEJZXTHI-UHFFFAOYSA-N 436.577 4.948 0 40 IJAB CCc1ccccc1NC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 894881 PFCVSAUOWDTIJT-OAQYLSRUSA-N 435.593 4.777 0 40 IJAB CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCO1 894894 VWOMIUIFETXUPH-OAQYLSRUSA-N 435.593 4.777 0 40 IJAB Cc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)n2)o1 1359468 IFJFHZGUTYPWBE-UHFFFAOYSA-N 449.532 4.873 0 40 IJAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1 1371105 GIKNDLOZCXRWCS-QHCPKHFHSA-N 432.568 4.663 0 40 IJAB COc1ccc(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2379671 QVVNDZDIQBDWQL-DEOSSOPVSA-N 431.488 4.620 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2)N1c1nccs1 2429025 SMJNAJUGWAAPBR-INIZCTEOSA-N 439.290 4.762 0 40 IJAB CCN1C(=O)C(Cc2cccc(Cl)c2)(Cc2cccc(Cl)c2)C(=O)N(CC)C1=S 2643658 ZITWPMDAZMDVMB-UHFFFAOYSA-N 449.403 4.761 0 40 IJAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C(C)C)cc1 2713511 OREHOILHEDRICB-UHFFFAOYSA-N 437.521 4.853 0 40 IJAB O=c1c2sccc2nc(SCc2ccc(F)cc2)n1Cc1ccc2c(c1)OCO2 2909155 VXOLBBYHCLDRTN-UHFFFAOYSA-N 426.494 4.666 0 40 IJAB CCOC(=O)c1sc(Nc2ccc(C)cc2)c(C(=O)Nc2cccc(OC)c2)c1N 3222660 NVPANOPRKIWKHK-UHFFFAOYSA-N 425.510 4.820 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1cccc2ccccc12 3282261 LTDFJEMHDCFGGD-UHFFFAOYSA-N 433.895 4.842 0 40 IJAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H]2c2cccs2)cc1 8718487 QNUKEQXFUIPILO-MBSDFSHPSA-N 434.517 4.908 0 40 IJAB CC[C@H](C)N1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8952036 LYCAFHNRNMDXRL-ZCWUUALQSA-N 435.955 4.651 0 40 IJAB biogenic CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)cc1 8986923 APOUABQFZBKEAV-UHFFFAOYSA-N 446.322 4.897 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)n2C(C)C)cc1 8989698 CNPUEBSEZWFXHH-IRXDYDNUSA-N 436.581 4.993 0 40 IJAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(Cl)cc1 9190423 VKXQIKBENRYCRU-UHFFFAOYSA-N 442.331 4.854 0 40 IJAB COc1ccc(Cl)cc1NC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 9245840 TUVFJXHVQZHCCM-LJQANCHMSA-N 439.899 4.879 0 40 IJAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(c2cccc(Cl)c2)CC1 9377500 JVCJIARPKIQWDS-UHFFFAOYSA-N 446.938 4.529 0 40 IJAB CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382928 CKWMUVRRJLFYBC-UHFFFAOYSA-N 436.484 4.823 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1 9647742 LWWVSSAQPVLFAW-KRWDZBQOSA-N 438.487 4.819 0 40 IJAB COc1ccc(OC)c2c1CN(c1ncnc3scc(-c4ccc(C)cc4)c13)C[C@@H]2O 9781370 WEPJYIDCBIHSJX-SFHVURJKSA-N 433.533 4.738 0 40 IJAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nnc1-c1ccccc1Cl 9797544 AKNDSZNEMBIKQC-HNNXBMFYSA-N 430.961 4.754 0 40 IJAB Cc1cccc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 10110814 XKQFLMVPWNFJGT-UHFFFAOYSA-N 449.016 4.576 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CSc3nncn3C3CC3)nc12 10649330 FGHSIUPNQCDFBQ-UHFFFAOYSA-N 435.578 4.857 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 12139669 XYIDVBIVYKDXJX-IBGZPJMESA-N 443.576 4.559 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 12249639 FWAHUAFIBZVACY-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(Br)cc1 12468355 UNVBGUIJEJJPJL-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB CCCn1c(C)cc(-c2csc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)n2)c1C 12520988 QSIUHYFPRBZLSZ-UHFFFAOYSA-N 446.598 4.571 0 40 IJAB CCc1nnc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@H](C)C4)s1 12639494 NYCGDJUCPHCBKN-JTQLQIEISA-N 445.639 4.838 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(COCC(F)(F)F)cc1 12740511 QBEPJLYCZRHVLN-UHFFFAOYSA-N 431.458 4.557 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H](C)c4cccc(Cl)c4)c(=O)c23)cc1 12778569 SDYJGBRZGIGPSG-OAHLLOKOSA-N 437.952 4.964 0 40 IJAB CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccco1 12883186 FVCMHNQELNQOKY-UHFFFAOYSA-N 432.549 4.898 0 40 IJAB O=C(Nc1ccccc1C(=O)NC1CC1)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 12908659 PLIMXZJHHLASPZ-UHFFFAOYSA-N 446.894 4.930 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(CC(C)C)CC(C)C 13038785 PKZJOFQITXRWDQ-ZHACJKMWSA-N 449.954 4.670 0 40 IJAB O=C(CSc1nnc2c3ccccc3nc(C3CCCCC3)n12)NCCc1ccccc1 13086081 CRWWHIANCLFQIS-UHFFFAOYSA-N 445.592 4.776 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccc2c(c1)OCO2 13114724 MTHKKWCJAHQTGG-UHFFFAOYSA-N 426.498 4.503 0 40 IJAB COc1cccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 13502077 GDKBZLOEVSQCNY-HSZRJFAPSA-N 449.576 4.989 0 40 IJAB CCOC(=O)c1cccc(NC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)c1 13691084 FZHRWCGAKGVIPW-UHFFFAOYSA-N 426.494 4.565 0 40 IJAB COC(=O)c1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1 15107312 LKWXUWAYFBXDCH-HNNXBMFYSA-N 425.437 4.513 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)C(C)C)n2[C@H]2CCCC[C@@H]2C)cc1 16044121 HNUYMRHVXZBNGA-QKLQHJQFSA-N 430.618 4.958 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccccc1 16347052 NOWRCQAAJKHHGK-UHFFFAOYSA-N 437.005 4.641 0 40 IJAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc(Br)cc1 16400856 PINCAGDOJUWXTG-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cc2ccccc2o1 16524008 PJPXEYJLOOSDJD-UHFFFAOYSA-N 447.907 4.947 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1 17101930 QIVPNLUBKWWMKM-UHFFFAOYSA-N 438.334 4.597 0 40 IJAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)c1cc2ccccc2oc1=O 17201122 YGTYMQWWIWGUIH-UHFFFAOYSA-N 430.485 4.700 0 40 IJAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(-c2ccc(F)cc2)o1 18948596 AFQRRPBKKUGWRL-UHFFFAOYSA-N 434.423 4.557 0 40 IJAB Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)cc1C 20196950 UKIIGAAIFJWZMB-UHFFFAOYSA-N 439.537 4.573 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)sc2c1CCC2 20242015 XJWWXNPTZLECJV-UHFFFAOYSA-N 446.572 4.834 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(Cl)cc2)n2c1nc1ccccc12 20675541 SMIIPADXEIEACA-LEWJYISDSA-N 439.943 4.995 0 40 IJAB COc1ccc(OC)c(CNC(=O)c2[nH]c3ccccc3c2NC(=O)c2ccc(C)cc2)c1 21361557 DXHSUBKDJXROSI-UHFFFAOYSA-N 443.503 4.676 0 40 IJAB Cc1nc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n(C[C@@H]2CCCO2)c1C 22092458 NSMKPOFWTGUTQV-YJBOKZPZSA-N 431.627 4.689 0 40 IJAB O=C(Nc1nc(CN2CCCCC2)cs1)c1cc(-c2ccco2)nn1-c1ccccc1 22290725 RMKKZUVCTPWMJR-UHFFFAOYSA-N 433.537 4.827 0 40 IJAB COc1ccc(CN2COc3ccc4c(=O)c(-c5ccccc5)coc4c3C2)cc1OC 23127905 HPHVGZPDKPDKDL-UHFFFAOYSA-N 429.472 4.829 0 40 IJAB biogenic O=C(Nc1cccc(C(=O)N(CCc2cccs2)Cc2cccs2)c1)[C@@H]1CCCO1 25848180 CFLFLEGFCLHCJW-NRFANRHFSA-N 440.590 4.812 0 40 IJAB O=C1O[C@@H](C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)Cc2ccccc21 27082148 NBOLFTBHXRSZGL-GBXCKJPGSA-N 444.918 4.851 0 40 IJAB COc1ccc([C@@H](CNC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)N2CCCC2)cc1 27992425 ILVSBAODZQUJLF-PGRDOPGGSA-N 430.976 4.686 0 40 IJAB Cc1ccc2c(C)c(C(=O)N(Cc3c(F)cccc3Cl)[C@H]3CCS(=O)(=O)C3)oc2c1 28231738 UPDAPNHGYHLQEW-HNNXBMFYSA-N 449.931 4.672 0 40 IJAB CCSc1ncc(Cl)c(C(=O)NC[C@@H](c2ccc(C)cc2)N2CCCCCC2)n1 28290868 BHVRBNRVVRPESQ-IBGZPJMESA-N 433.021 4.898 0 40 IJAB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)n1c(=S)[nH]c2ccccc2c1=O 29958056 OSVWELNPPGDQTA-MRXNPFEDSA-N 431.517 4.838 0 40 IJAB CCC(CC)CN(CC)C(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1 32263093 JTCYSOVPUXBIDB-UHFFFAOYSA-N 442.556 4.620 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1ccc(OCc2cc(=O)n3cc(C)ccc3n2)cc1 33068203 AEMKNLLVOXZWKI-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c(-c4ccccc4)c[nH]c23)cc1 33169960 WHMGIZAIODQDSN-UHFFFAOYSA-N 432.505 4.532 0 40 IJAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1 36398394 WVIQXIUTGJNTDC-JOCHJYFZSA-N 446.576 4.903 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2C)cc1 44900049 BYXMEAWKQNLLRN-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(Oc3cnccn3)cc2)c(Br)c1 48332736 XHFQGDYJXMJGBX-CQSZACIVSA-N 428.286 4.746 0 40 IJAB O=C(CSCc1ccc(Br)cc1F)OCc1nnc(-c2ccccc2)o1 65329032 MZEODEHSOQZFAK-UHFFFAOYSA-N 437.290 4.615 0 40 IJAB O=C(c1cnc2ccc(F)cc2c1N1CCN(c2cccc(Cl)c2)CC1)N1CCCC1 67287998 MTRIPGPOXUUJSU-UHFFFAOYSA-N 438.934 4.590 0 40 IJAB Cc1ncsc1C(=O)N1CCC(Oc2ncnc3c2c(C)c(C)n3C2CCCC2)CC1 72336020 OMZFFVPTXLEEMV-UHFFFAOYSA-N 439.585 4.612 0 40 IJAB COc1cccc(-c2cncc([C@@H]3CCCN(C(=O)Cc4c[nH]c5ccccc45)C3)n2)c1 72359658 PXRWDZNGQNHMDJ-LJQANCHMSA-N 426.520 4.582 0 40 IJAB OC1(c2cccnc2)[C@H]2CCC[C@H]1CN(Cc1ccccc1OCc1cccc(F)c1)C2 100148608 QXYGCESCLMASBN-ZEQRLZLVSA-N 432.539 4.919 0 40 IJAB Clc1ccccc1[C@@H](CNc1nc(-c2ccncc2)nc2ccccc12)N1CCOCC1 106048075 FZHQLQSTCNRPMZ-HSZRJFAPSA-N 445.954 4.831 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)Cc2cccc(Cl)c2)cc1 166083595 XUMOCKNUVBPAKK-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCOC(=O)c1cc(I)c(OCc2ccccc2C)c(OCC)c1 216833542 QQHRASARVHXKIW-UHFFFAOYSA-N 440.277 4.754 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 222500542 QARSCPNOWBEECG-XXBNENTESA-N 442.625 4.818 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O 222665829 WWESNXBQBBTWTP-UHFFFAOYSA-N 433.332 4.626 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223326774 XMAKVNJKIMSDQQ-SFHVURJKSA-N 427.759 4.743 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 223899000 JIZGJJPCVLRDNI-QGZVFWFLSA-N 446.563 4.674 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223921168 JRQGQBQHVZRKFO-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB Cc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224162832 DLHWMVJYAUTVHI-FQEVSTJZSA-N 445.003 4.997 0 40 IJAB COc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 224239677 KKYWAYAJHUJQJR-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1ccc2c(c1)CCC[C@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1 224492901 VENQMCKXPAUNDE-KDYMBEQYSA-N 430.504 4.561 0 40 IJAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NCCc3ccccc3)o2)c(OC)c1 224930577 JFPXBMZBDYWNAB-UHFFFAOYSA-N 428.488 4.998 0 40 IJAB COc1cccc(C(=O)Nc2nnc(SCc3c(F)cccc3Cl)s2)c1OC 225050546 ZEOCQDJXGCPKEA-UHFFFAOYSA-N 439.921 4.892 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 225424918 NPQDXCVBRLXYPC-HSZRJFAPSA-N 426.626 4.853 0 40 IJAB COc1cc(Cl)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225989219 HKOUPJLIILABDF-UHFFFAOYSA-N 425.385 4.981 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)CCc3cccnc3)CC2)on1 257217405 CYUBOLMKRRMGSK-MEMLXQNLSA-N 447.583 4.981 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)[nH]n1 257255818 KIZKJEYYSDERJI-MRXNPFEDSA-N 426.948 4.959 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NC3CCCCC3)n2)C1 260707688 AXZUTXVHWIRVOF-ROUUACIJSA-N 430.666 4.711 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C1=O 409014361 OZMDQBCENRWMGV-AWOYWQDDSA-N 441.933 4.514 0 40 IJAB Cc1nc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)O)n[nH]1 409194504 MMQQIMYRFRXAGE-YVLHZVERSA-N 446.326 4.672 0 40 IJAB Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCC[C@H]2C)c1 409202724 UJUQTJOAYIOXDV-HXUWFJFHSA-N 434.609 4.854 0 40 IJAB O=C(N[C@H]1CCN(Cc2ccccc2)C[C@H]1CO)c1cc(-c2ccccc2)ccc1Cl 535632127 OIMVWMWLKYTPIZ-DHLKQENFSA-N 434.967 4.620 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2Nc2cccc(N(C)C)c2)cc1 1505840508 ICZAMWRTGHMXMC-UHFFFAOYSA-N 447.564 4.857 0 40 IJAB C/C(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)=C1/[C](Cl)C=CC(F)=C1Cl 1560407612 XCBQAQUPLFPVBD-UHFFFAOYSA-N 449.337 4.865 0 40 IJAB Cc1cc(CNC(=O)c2cc3ccc(Br)cc3s2)cc(N2CCCC2)n1 1596178365 ACIFRPXHHBXBQB-UHFFFAOYSA-N 430.371 4.897 0 40 IJAB CC(C)CN1C(=O)C2(CCN(C3CCN(C(C)C)CC3)CC2)C[C@@H]1Cc1cccc(F)c1 1615155756 QBAVQNBGLZBJSC-VWLOTQADSA-N 443.651 4.580 0 40 IJAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4C)cc3n2)cc1 1262103 ULBWNXRPDVANEJ-UHFFFAOYSA-N 429.549 4.727 0 40 IJAB COc1cccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(Br)cc4)C3)n2)c1 1362418 SVXHKJWRSQPTBF-MRXNPFEDSA-N 442.313 4.528 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)c1ccco1)c1ccc(F)c(Cl)c1 1379992 CVQSJFQSLRIEOI-NRFANRHFSA-N 441.890 4.914 0 40 IJAB COC(=O)c1ccc(N2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1 2114027 GZJDTWWNIVBZJU-UHFFFAOYSA-N 441.483 4.835 0 40 IJAB biogenic CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)c1 2336992 BKSFOECYYFGFHG-XMMPIXPASA-N 425.484 4.980 0 40 IJAB CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H]([C@H](C)CC)C(=O)N23)cc1 2964631 KLPDAACFRMQTBG-VFNWGFHPSA-N 434.565 4.626 0 40 IJAB Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCCC2=CCCCC2)cc1 3307586 SOSUXBDFIKDYKI-UHFFFAOYSA-N 430.595 4.804 0 40 IJAB COc1cc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc(OC)c1OC 8667649 URQWIJUEYPNXEG-UHFFFAOYSA-N 441.534 4.885 0 40 IJAB Cc1cc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)o2)no1 8738044 CWRGJWIGHPEYKK-UHFFFAOYSA-N 433.902 4.541 0 40 IJAB Cc1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 8810024 DHJYPMRHUWGVDF-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)N3c4ccccc4C[C@H]3C)cs2)cc1 8852854 HSJWPBFJJJBYRQ-MRXNPFEDSA-N 437.590 4.703 0 40 IJAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)cc3Br)CC2=O)cc1 9232079 CNLCMNBUEGDZFC-HNNXBMFYSA-N 431.330 4.538 0 40 IJAB CC(C)n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F 9289875 MSURZZKCHRLKLZ-CYBMUJFWSA-N 428.489 4.513 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2ccccc2C)cc1OC 9380024 SSEMTCHDXKGMNB-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB CS(=O)(=O)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 9419035 HXODDUVBMZZMRN-OAQYLSRUSA-N 448.573 4.712 0 40 IJAB COc1ccc(C)cc1-n1nnnc1S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9664630 YXLYGWSJNYWCGK-OAQYLSRUSA-N 449.511 4.591 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nncn3-c3ccccc3)[C@@H](c3ccco3)C2)cc1 9670855 FPFQACDGZFVNFM-OAQYLSRUSA-N 443.532 4.639 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(NC(=O)c3cccs3)c2)c1 9872201 OBVQFIOFGCVZGC-HXUWFJFHSA-N 436.533 4.995 0 40 IJAB CN(C)Cc1ccccc1CNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 9917000 VLYQUAUNJDIQJI-UHFFFAOYSA-N 430.577 4.847 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(C)=O)cc1 10434541 ZMBDVVJXCKALBN-QHCPKHFHSA-N 426.476 4.839 0 40 IJAB O=C(CCc1csc(NC(=O)c2ccccc2)n1)Nc1ccc(OC(F)(F)F)cc1 11835025 BDQLEOUJWMUISB-UHFFFAOYSA-N 435.427 4.865 0 40 IJAB O=C1CN(C(=O)C(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)c2ccccc2N1 12375610 IRLQRSMSTUWPDR-UHFFFAOYSA-N 443.890 4.511 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 12683038 DLMUDVHBBIACKM-UHFFFAOYSA-N 444.597 4.728 0 40 IJAB O=C(Nc1ccccc1I)c1cc(C2CC2)nn1-c1ccccc1 12796567 DFMSIEFWWFZRPU-UHFFFAOYSA-N 429.261 4.607 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)cc1 12905359 LSKVQYJXXSKIDD-UHFFFAOYSA-N 435.377 4.849 0 40 IJAB C[C@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Br)cc1 12946785 ZIRVCCMYFBIWQZ-HNNXBMFYSA-N 430.346 4.570 0 40 IJAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)c3ccc(Cl)s3)C2=O)cc1C 13150104 KWWKOXBDRXJGKI-QHCPKHFHSA-N 438.936 4.697 0 40 IJAB COCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1Cl 13497173 IRYZFPYJNFTZDW-FQEVSTJZSA-N 434.989 4.680 0 40 IJAB Fc1ccc(-c2cc3nc4c(c(N5CCN(Cc6ccccc6)CC5)n3n2)CCCC4)cc1 13562778 ZXAZUSLYUQJXJG-UHFFFAOYSA-N 441.554 4.736 0 40 IJAB COc1ccc(OC)c(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)c1 16047492 ZDYIUBCTNQAIEM-UHFFFAOYSA-N 446.916 4.639 0 40 IJAB Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)coc2c1 16752128 AXTUGYNCIYMSCI-UHFFFAOYSA-N 434.517 4.996 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2N)cc1 16755822 KDHBVGBJPZZCCX-UHFFFAOYSA-N 431.565 4.840 0 40 IJAB Cc1ccc(C2(C(=O)N[C@H](Cn3nc(-c4cccs4)ccc3=O)C(C)C)CCCC2)cc1 19208504 JJMPMESELJCUIW-JOCHJYFZSA-N 449.620 4.933 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(OC)cc3)no2)CCN(Cc2ccsc2)CC1 19530209 MNMGULYCNRALMD-UHFFFAOYSA-N 440.565 4.800 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 19690054 QHAJKKLNCXRGJN-QGZVFWFLSA-N 427.961 4.605 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860142 XVYNIJQBJOXFHQ-IBGZPJMESA-N 442.968 4.674 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1 20766756 HCZWEYJDYPPSCV-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)cc1 22024919 XWLHHNGTTZNNKY-UHFFFAOYSA-N 442.349 4.741 0 40 IJAB CCn1ncc2c(C(=O)N(C)CCOc3ccccc3Cl)cc(-c3cccs3)nc21 24762719 VVHZZGGEXMBZGL-UHFFFAOYSA-N 440.956 4.984 0 40 IJAB CSc1nnc(CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)n1CC(C)C 32741300 ZLKHQGHMELSACS-VQHVLOKHSA-N 427.401 4.725 0 40 IJAB C[C@@H](Sc1nc(-c2ccco2)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2 32868657 UUQIVZLZLOZDQG-CQSZACIVSA-N 433.489 4.780 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccc(C)cc2C)cc1OC 34852295 ISFYGGYSMFKHEI-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB Cc1ccccc1Cn1nc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1C 36617838 DSQIRCLSHVRSTR-UHFFFAOYSA-N 430.508 4.984 0 40 IJAB C[C@@H](c1nc2ccccc2s1)N(C)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 37210665 BRPJJYSWNKTDKL-IVCQMTBJSA-N 444.560 4.867 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)Nc2ccc(C(=O)NC3CC3)c(Cl)c2)c(OC)c1 69367316 VHSBYJYRDNATRL-FQEVSTJZSA-N 443.931 4.618 0 40 IJAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(Br)cc2C)cc1 72236013 BIPIRBCQQSVIMP-UHFFFAOYSA-N 447.358 4.716 0 40 IJAB Cc1cccc(Cl)c1CNC(=O)[C@@H]1C[C@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1 72326980 AHDAHCSJRXRSMF-GPSVJYLHSA-N 437.971 4.643 0 40 IJAB Cc1ccc([C@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 100638745 SPFVZACNGAUKRH-HLPJKERBSA-N 426.512 4.801 0 40 IJAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 102737538 MKQVRACFRHRUGC-IVZQSRNASA-N 448.479 4.724 0 40 IJAB Cn1c(-c2cccc(Cl)c2)cnc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CCCCCC1 199415231 QYZHPNJVQUDNFG-WOJBJXKFSA-N 440.975 4.664 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1SC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220695834 REHNHOCMDZEYRI-INIZCTEOSA-N 447.409 4.899 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(OC(C)C)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220718265 CLMRSYNAOUMVIV-IBGZPJMESA-N 438.977 4.619 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 223024709 FOZUAHXPTNTHEV-BJKOFHAPSA-N 428.561 4.644 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 223031344 FZZZBWKAKVOQTC-NRFANRHFSA-N 432.564 4.861 0 40 IJAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 223701692 SHOYTYQOJOGWEK-RTWAWAEBSA-N 441.940 4.531 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1cccc(Cl)c1Cl 223713791 HIWKEQZPKHLOGU-UHFFFAOYSA-N 449.359 4.650 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223758901 NVBSMNRSQYVBDP-KRWDZBQOSA-N 430.976 4.570 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1cccc(OC)c1 224590213 NZFSAHJQHSIWKB-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 225164465 OGMNPUOLVWBIRT-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 225546997 YGGPKXFXJJYHJN-XMMPIXPASA-N 434.967 4.577 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)NCCCc3cccc4ccccc34)ccc21 225735431 LEHBDOKTOPRAEL-UHFFFAOYSA-N 440.590 4.537 0 40 IJAB Cn1cncc1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(Cc3ccccc3F)nc2)n1 257321901 WDTNIDHHMCCSCL-DEOSSOPVSA-N 441.510 4.584 0 40 IJAB CCN(C(=O)CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)c1cccc(C)c1 257340021 ZEDWNDKIEGEWLB-GOSISDBHSA-N 436.577 4.968 0 40 IJAB COc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)ccc1C 408631280 CZHNIOXUNJJBEM-MFOYZWKCSA-N 432.885 4.933 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(C)c(Cl)c1 408664295 PVKVGCMVCZZVLD-UHFFFAOYSA-N 430.932 4.674 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O 408673597 UBATUBMAUFBSFQ-YSVLISHTSA-N 426.900 4.527 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 409006221 ZBKWRFSABDUZDF-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCC[C@@H](C)NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 409411024 SKYHQWMNCWSDKX-OAHLLOKOSA-N 443.396 4.802 0 40 IJAB CC(C)c1sc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)nc1-c1ccccc1 514501772 IMPKJDLTRQKKOO-UHFFFAOYSA-N 430.533 4.842 0 40 IJAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CNc2cnn(CC(F)F)c2)c1 535579085 IVSNHMZSCYXNGG-UHFFFAOYSA-N 439.466 4.630 0 40 IJAB Cc1oncc1C(=O)Nc1ccc(O)c(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CC2)c1 546005140 ZYUOZDHRXPMQTO-UHFFFAOYSA-N 446.290 4.667 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1 612229231 AGGQONSCSXZMTK-XZOQPEGZSA-N 436.531 4.984 0 40 IJAB COC[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1)c1cccc(Br)c1 1632566303 WLZBKYGOQPOWNF-KRWDZBQOSA-N 434.721 4.610 0 40 IJAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C 2107936 ZEJRMEFSBLSGKA-BKGQASBDSA-N 441.999 4.714 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1 2209940 WHZXGHDPMHUGMA-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)cc1 2298062 BVUYBRUCOJDTBS-UHFFFAOYSA-N 445.426 4.687 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 2650422 JKEFWAQUCZEQEF-OAHLLOKOSA-N 429.977 4.583 0 40 IJAB CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(C)C)cc1 2717597 ATDNXQGFFKMKIT-OAQYLSRUSA-N 428.598 4.700 0 40 IJAB O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3270186 LKEMRZQFHTVMHA-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB CN(Cc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 3569757 OIUYCOSOEXTROA-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CCCCCC2)C2CCCCC2)c(C)c1 6607112 LGUOOGMNNUVSDV-UHFFFAOYSA-N 434.646 4.774 0 40 IJAB CCCCCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 8384462 PCOYZUPPFVDGAQ-HSZRJFAPSA-N 443.609 4.648 0 40 IJAB CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)o2)cc1 8725876 ITYKEXQQTFCXFD-UHFFFAOYSA-N 438.553 4.856 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1-c1ccccc1 8825319 OOPKBZCJCHEXRZ-ROUUACIJSA-N 436.581 4.825 0 40 IJAB O=C(c1csc(Nc2ccc(OC(F)(F)F)cc2)n1)N1CCN(c2ccccc2)CC1 9239935 KEWPKBGLSLVXBL-UHFFFAOYSA-N 448.470 4.748 0 40 IJAB O=C(NC1CC1)[C@@H](Oc1ccc(Br)cc1Br)c1ccccc1 9465347 HBQKJCSXPSRAMQ-INIZCTEOSA-N 425.120 4.610 0 40 IJAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 10218544 GNXFRMKUFUSFQI-UHFFFAOYSA-N 433.533 4.731 0 40 IJAB COc1ccc(N(CCCC(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)cc1Cl 10367921 ZSCWVCJJHNHLPC-UHFFFAOYSA-N 446.956 4.687 0 40 IJAB Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Cl)cc2Cl)n1 11854396 IIBWKAQDVDZZDX-UHFFFAOYSA-N 446.319 4.552 0 40 IJAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2C[C@@H](C)O[C@H](C)C2)cc1OC 12418083 XIEANIJBMXCTAL-ZIAGYGMSSA-N 438.446 4.589 0 40 IJAB COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1 12630811 YKAIHJLGXPZVKJ-QFIPXVFZSA-N 449.576 4.607 0 40 IJAB biogenic COc1ccc(Oc2cc(NC(=O)C3CCN(C(=O)C(C)(C)C)CC3)ccc2OC)cc1 12674892 ZEESSNIINPOSKO-UHFFFAOYSA-N 440.540 4.719 0 40 IJAB C[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1cccc(Cl)c1 12894139 JJGFLSVWYACXRE-CQSZACIVSA-N 428.989 4.839 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1 12940193 HNEORLITIXZMKR-KRWDZBQOSA-N 436.817 4.932 0 40 IJAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(Br)cc4)c(C)s3)ccc21 12977364 MQFVTXJBAAPVLR-UHFFFAOYSA-N 442.342 4.898 0 40 IJAB COc1ccc([C@H](CNC(=O)Cc2csc(-c3ccsc3)n2)N2CCCCC2)cc1 12999263 JXOKZKBMUDQLMS-NRFANRHFSA-N 441.622 4.766 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC(=O)NC3CCCC3)nc2c1 13015337 NPGKKSIBSFUMSK-UHFFFAOYSA-N 435.549 4.771 0 40 IJAB COc1ccc(C2(C(=O)N3CCC[C@H]3c3nnc(SCc4ccccc4)n3C)CC2)cc1 13565254 AORMCWUDUKKPPC-NRFANRHFSA-N 448.592 4.511 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713122 ZEWIJHDNDYEZIG-HSZRJFAPSA-N 438.549 4.971 0 40 IJAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 13997859 VBVWFUNALAATIV-LFIBNONCSA-N 436.533 4.765 0 40 IJAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc2ccccc2cc1OC 14291286 HNFYNZGLYZGRMV-UHFFFAOYSA-N 445.504 4.584 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2C(=O)N(Cc3ccccc3)[C@@]3(C)C[C@@H]2c2ccccc2O3)cc1 16041407 JKISLDIHZYPIGE-LSCGWGKXSA-N 426.516 4.875 0 40 IJAB Cc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccccc1C(F)(F)F 16842264 YIMLZVFJBMCQBQ-UHFFFAOYSA-N 435.402 4.716 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 17098494 BLZGZWMHQSZRTE-UHFFFAOYSA-N 433.533 4.691 0 40 IJAB COC(=O)c1[nH]c2ccccc2c1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 18087395 LVKGHLGEIZLFGS-GWEVUABKSA-N 431.330 4.627 0 40 IJAB Cc1cc(-c2cc(=O)n([C@H](C)C(=O)NC3CCCCCC3)nc2-c2ccc(C)s2)on1 19217374 LHUGIOQFPYZDRQ-MRXNPFEDSA-N 440.569 4.644 0 40 IJAB COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2sccc2C)C1 19238620 SVWNNNQRULKZAG-CYFREDJKSA-N 435.593 4.843 0 40 IJAB COc1cccc(CN2CC[C@@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)c1 19449542 AOHUGMJVHLGTQE-NDEPHWFRSA-N 443.591 4.717 0 40 IJAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(F)cc1 20109019 BGLAUANLAXDSSV-CQSZACIVSA-N 432.904 4.771 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)c(OC)c1 21571303 KEZPQBMRCOOCDL-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB Cc1cc(C)n(-c2ccc(NC(=O)c3c(-c4c(F)cccc4Cl)noc3C)cn2)n1 24713249 WITKCUCLCZAKIN-UHFFFAOYSA-N 425.851 4.892 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)cc1C 24864398 RBWGIIXHHMGTHR-UHFFFAOYSA-N 430.961 4.743 0 40 IJAB COc1cc2nc(C3CCCC3)n(CCc3ccc(OC(F)F)cc3)c(=O)c2cc1OC 25049075 RGRQNQVTSIUKFW-UHFFFAOYSA-N 444.478 4.915 0 40 IJAB O=C(NCc1ccccc1C(F)(F)F)c1ccc(Cn2cc(Br)cn2)cc1 27969844 WZXKBJXCHFZPPZ-UHFFFAOYSA-N 438.247 4.643 0 40 IJAB CC[C@H](NC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2C)c1ccc(OC)cc1 36613379 CHRYHCAAMHKHKQ-QFIPXVFZSA-N 444.535 4.842 0 40 IJAB COc1cccc(-c2cc(C(=O)Nc3cccc(-c4ccno4)c3)c3c(C)nn(C)c3n2)c1 36616708 YZRIHGFEPKGONJ-UHFFFAOYSA-N 439.475 4.860 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl 36801035 SGOYPIXIOGEXBT-UHFFFAOYSA-N 443.286 4.904 0 40 IJAB O=C(O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2cccc(Cl)c2Cl)cc1 40266728 GIWGMSXHQQAUMF-SFHVURJKSA-N 431.279 4.594 0 40 IJAB O=C(NCCSCc1ccco1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 44786532 LZRLNRIBPVUOIR-UHFFFAOYSA-N 427.397 4.848 0 40 IJAB Cc1cccc(-n2nnc(C(=O)NCc3ccccc3C(F)(F)F)c2-c2cccnc2)c1 49003619 QISSPDNUBFXVJU-UHFFFAOYSA-N 437.425 4.587 0 40 IJAB CC(=O)Nc1ccc(CN2CC[C@@H](c3cc(CCOc4ccccc4Cl)n[nH]3)C2)cc1 72371550 ZJSQXESMAGLODQ-LJQANCHMSA-N 438.959 4.633 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 96183777 NPHFUBNYGHPTLM-SANMLTNESA-N 434.605 4.708 0 40 IJAB CC(C)Oc1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2nccn2Cc2ccccc2)cc1 100150276 UJKQGGCNTMNITC-DQEYMECFSA-N 445.607 4.838 0 40 IJAB Cc1ccccc1-c1nc(CN2CCCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)no1 107539062 KMJGPDCFGSQZBB-WOJBJXKFSA-N 426.561 4.799 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 138405323 SWXIBOAPDOHOOU-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB Cn1c(-c2cccc(Cl)c2)cnc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCCCC1 199415201 QYZHPNJVQUDNFG-UXHICEINSA-N 440.975 4.664 0 40 IJAB Cc1ccc(=O)n([C@@H](C)C(=O)Nc2ccccc2-c2csc(-c3ccccc3F)n2)n1 208012136 ZNJVLGUGCDUROR-HNNXBMFYSA-N 434.496 4.681 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCCc3ccccc32)cc1)S(C)(=O)=O 222385545 ATXZLVUHPCNUSM-UHFFFAOYSA-N 448.588 4.863 0 40 IJAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 223110316 ZKIVCJFHSXYQLD-XZOQPEGZSA-N 446.576 4.876 0 40 IJAB COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223487890 PDROAZMHLVKALX-RUZDIDTESA-N 448.538 4.877 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 224050692 FELJBGGTTYZPLN-GOSISDBHSA-N 430.976 4.668 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2C)cc1 224308611 VYQMEKMKXJUIFQ-UHFFFAOYSA-N 430.476 4.659 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1 224366357 GRGASLOGYMYUHT-UHFFFAOYSA-N 434.511 4.766 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 224406078 JJPNWZBPHYJMJV-QHCPKHFHSA-N 440.559 4.688 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NCc3cccc(F)c3)c2)cc1 224507525 CXURGJRSPUFCBT-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccccc1Oc1ccccc1 224912552 LEJBFIZKLAVJJF-UHFFFAOYSA-N 442.581 4.642 0 40 IJAB Cc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1C 225181234 MHPRDZVABCYJLM-KQWNVCNZSA-N 434.561 4.639 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 225659564 UVVXMQNBPSPRAJ-VGOFRKELSA-N 448.966 4.888 0 40 IJAB Cc1nc(Nc2cccc([C@H]3CN(Cc4cn(C)c5ccccc45)CCO3)n2)sc1C 257232522 GLFSVKLPGWAQJW-JOCHJYFZSA-N 433.581 4.964 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 257252536 JVDFVLXNANAQPG-JOCHJYFZSA-N 442.563 4.885 0 40 IJAB CCOc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc1CN(C)C 257255068 KFZFSUAPSNBIEE-JCQWJRDPSA-N 442.644 4.802 0 40 IJAB Cc1nc(-c2ccc(N[C@H](c3cccc(Oc4ncccn4)c3)[C@H](O)[C@H](C)O)cc2)cs1 257284372 PCKRNYYHITVMQA-WADWEFIESA-N 448.548 4.596 0 40 IJAB COc1ccc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccc(C)cc4OC(C)(C)[C@H]2C3)cn1 257338871 YZGCJBJFWJWOMO-NZQKXSOJSA-N 436.552 4.570 0 40 IJAB CCOc1cc(C=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408553943 XPBFNPKJMDHVGF-UHFFFAOYSA-N 447.112 4.985 0 40 IJAB CC(C)c1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1 408615974 DLVZEOPEBBRWCQ-UHFFFAOYSA-N 448.894 4.887 0 40 IJAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccccc2)cc1Cl 408696658 DEPNRDWNZXXSHF-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB CC(C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Cl 409229036 ISTJIYUQPSXNBQ-GIJQJNRQSA-N 448.903 4.941 0 40 IJAB CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1 409241872 PAQZQIRTQAVKQX-UHFFFAOYSA-N 443.546 4.581 0 40 IJAB COCCn1ccc2c(OCC(=O)NCCc3cn(CC(C)C)c4ccccc34)cccc21 604418616 KUUQLYKSZOXXQT-UHFFFAOYSA-N 447.579 4.636 0 40 IJAB CCc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCCC2)cc1 643556330 INACBDKOHUUDRB-UHFFFAOYSA-N 428.960 4.727 0 40 IJAB Cc1ccc(N2CCC[C@@H](NC(=O)c3cccc(COc4cccc(F)c4)c3)C2=O)cc1 1539381814 DVCXDHFFPCAMEF-XMMPIXPASA-N 432.495 4.639 0 40 IJAB CCC(C)(C)n1nnnc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 926713 DFCOTHMDNRTSEO-UHFFFAOYSA-N 436.604 4.611 0 40 IJAB CCC(=O)N(c1ccccc1)[C@@H](C)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 1640698 ANLCHBGKKKGPRO-SFHVURJKSA-N 434.502 4.821 0 40 IJAB CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc(Br)cc3)coc2c1 2213511 MTXBSOOIYWXLRF-GFCCVEGCSA-N 433.254 4.678 0 40 IJAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@H]3CSCN3[C@]23C(=O)Nc2ccccc23)cc1 2324962 FGIYHNXMIJHZJO-INADMSBESA-N 440.568 4.814 0 40 IJAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccccc2)no1 2440687 MFQPFIDDULJCMY-GOSISDBHSA-N 437.249 4.602 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CC=C(c3ccccc3)CC2)cc1 3323750 YNSJDDSYQKEXPB-UHFFFAOYSA-N 441.531 4.675 0 40 IJAB C[C@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl 3328267 HNIDOZIRNJMWLC-JTQLQIEISA-N 431.703 4.770 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1 3348078 CGWCCLAGBPGYLS-UHFFFAOYSA-N 437.475 4.647 0 40 IJAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ncc(Cl)c(Cl)c1Cl 3429354 RRFHAOWXSJCGOG-UHFFFAOYSA-N 440.695 4.621 0 40 IJAB Cc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)c(C)c1 3654028 OMMYHMAIYKXQKE-UHFFFAOYSA-N 445.562 4.774 0 40 IJAB CCS(=O)(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1cc2ccc(OC)cc2nc1Cl 4199641 WLEWYBTZDCMGAN-OAQYLSRUSA-N 443.956 4.706 0 40 IJAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(Br)s3)s2)cc1 9130909 OARCZYKQPXBLNN-UHFFFAOYSA-N 442.389 4.540 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)c1OC 9191834 FUCRKUBSJWUXHQ-FQEVSTJZSA-N 448.862 4.608 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccc(CSc2nnc[nH]2)cc1 9254276 DLVXBOCMUCCFOQ-UHFFFAOYSA-N 433.562 4.962 0 40 IJAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9409103 YHZYAYJEHSNMHW-XMMPIXPASA-N 435.524 4.541 0 40 IJAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1CCCO 9409194 ATZKNJQPPLSNBB-VWLOTQADSA-N 441.487 4.502 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)cc2NC1=O 9416013 OPHURXPCPZRBEN-HNNXBMFYSA-N 425.444 4.980 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nncn3-c3ccccc3C)cs2)cc1 9416715 BYIISDHNMSASDU-UHFFFAOYSA-N 435.578 4.814 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9510559 FVMQGLSETHXDBM-FQEVSTJZSA-N 436.851 4.810 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 9631519 UTDJGQCMZLRLNG-UHFFFAOYSA-N 429.476 4.528 0 40 IJAB COc1cc(C(=O)Nc2cc(F)ccc2C)ccc1OCC(=O)Nc1ccc(F)cc1 9631812 KNLUHXCYQQLEKQ-UHFFFAOYSA-N 426.419 4.552 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(c1ccccc1)c1ccccc1 9631850 RFZMUTMMQMEACE-UHFFFAOYSA-N 434.561 4.632 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 9638613 NEKOQTNFPJPQBI-UHFFFAOYSA-N 433.002 4.669 0 40 IJAB CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 9646513 MVCAGNKJSURSEC-UHFFFAOYSA-N 443.905 4.680 0 40 IJAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1 9669847 FBPQNUGGUJCWKQ-HXUWFJFHSA-N 434.565 4.904 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)CCC2 9788855 BPGGNVOYIYBHCG-INIZCTEOSA-N 445.548 4.589 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(NCC(C)C)s2)o1 9789261 PKZYLGMEAZQLSB-UHFFFAOYSA-N 428.543 4.912 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9862701 GDOUIWPCGAZXJP-UHFFFAOYSA-N 446.429 4.763 0 40 IJAB COc1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1OC 9876865 AVZFFXHKVDTXBH-UHFFFAOYSA-N 426.369 4.530 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3OC)n3ncnc3N2C(=O)c2ccccc2)cc1 10060448 KMIOXJIUOJPNRP-DHIUTWEWSA-N 440.503 4.677 0 40 IJAB O=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccc(F)c(Cl)c1 11794355 HFAXCPIVJMNPMN-UHFFFAOYSA-N 434.880 4.625 0 40 IJAB CSc1cccc(-n2nnc(C(=O)OCc3nc(-c4ccc(C)cc4)oc3C)c2C)c1 12416113 UQOYTMTXIOXSEU-UHFFFAOYSA-N 434.521 4.926 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(-c3cn4nc(OC)ccc4n3)ccc2C)cc1OCC 12441223 COUJCURFFMIATG-UHFFFAOYSA-N 446.507 4.763 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)c1 12678773 WUEVBGBYYOBRLT-RUZDIDTESA-N 443.547 4.569 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 12771150 CQDBKEVSGWQFEK-UHFFFAOYSA-N 433.455 4.848 0 40 IJAB O=C(Cc1csc(NC(=O)c2ccco2)n1)OCC(=O)c1ccc(-c2ccccc2)cc1 12876861 IHLDNEBBCXWHKR-UHFFFAOYSA-N 446.484 4.624 0 40 IJAB O=C(NCc1ccccc1)c1cc2ccccc2cc1OC[C@H](O)COc1ccccc1 12929096 SVSFNKLXGAMVAO-HSZRJFAPSA-N 427.500 4.589 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2cccs2)c1 13075623 REAQCNQJTOERPM-FQEVSTJZSA-N 426.563 4.551 0 40 IJAB COc1cc(/C=C/C(=O)N2CCc3sccc3[C@H]2c2ccccc2)cc(OC)c1OC 13164234 BYHKDARPIHTXJA-HBRDYDSTSA-N 435.545 4.961 0 40 IJAB CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccco1 14059899 GBAODDTWFYBQJO-UHFFFAOYSA-N 425.539 4.721 0 40 IJAB O=C(CN(Cc1ccco1)Cc1cccs1)Nc1ccccc1C(=O)NC1CCCC1 14134597 WKZOXPBOXJVTTP-UHFFFAOYSA-N 437.565 4.654 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)c3ccccc3NC(C)=O)cc2)c1C 14405255 NIJKFYPGQAQOTL-UHFFFAOYSA-N 447.539 4.763 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3Cl)c2)cc1 15439711 VRWWOEXPPXUPAJ-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1 15945242 UOAPLSIBJCUZMP-RCDICMHDSA-N 448.544 4.955 0 40 IJAB COc1ccc(Br)cc1[C@H]1N=C(O)c2c(sc3c2CCN(C(C)C)C3)N1 15946331 KGZQGRZFBSIMRM-KRWDZBQOSA-N 436.375 4.715 0 40 IJAB CC(C)N(Cc1ccccc1)S(=O)(=O)c1cc(Br)ccc1Br 15980599 BVMPCSXJTDKDRX-UHFFFAOYSA-N 447.192 4.811 0 40 IJAB O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccc(-c2ccccc2)cc1 16807989 FUPPRMOCHQDPOP-UHFFFAOYSA-N 430.817 4.999 0 40 IJAB COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(C)cc(C)c3)n2)cc1OC 17095524 FEXJPVRJRZUJFT-UHFFFAOYSA-N 427.551 4.571 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2cccc(C)c2)nc(C2CC2)n1 19234835 CMOOGOCXKFPQJD-QHCPKHFHSA-N 439.563 4.828 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCCCN2Cc2ccc(F)cc2)nc1C 19755667 FXFCASYNXPMURI-QFIPXVFZSA-N 434.515 4.912 0 40 IJAB CN(C)C(=O)c1cc([C@@H]2CCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)C2)nc2ccccc12 19761606 XGGYMYCFXGPTQK-MRXNPFEDSA-N 446.938 4.701 0 40 IJAB COc1ccc(C(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc1OC 20258887 YSMSTYKWWHUALQ-NRFANRHFSA-N 449.894 4.927 0 40 IJAB CCN(CC)C(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 20448320 ZGSZGLOXAJOGSC-UHFFFAOYSA-N 446.594 4.525 0 40 IJAB Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3Cl)nc2c1 20589328 RQMFSOPAIMTPBQ-UHFFFAOYSA-N 444.000 4.936 0 40 IJAB CCN(CC)[C@H](CNC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccccc1 22752433 RFLJUEWXUMQSTK-OAQYLSRUSA-N 437.613 4.506 0 40 IJAB O=C(NCc1nnc2ccccn12)c1sc2cccc(F)c2c1COc1ccccc1 22888668 STCOZNXVHFEVGR-UHFFFAOYSA-N 432.480 4.592 0 40 IJAB O=C(Cn1cnc2sccc2c1=O)c1ccc(-c2ccc(Br)cc2)cc1 23297842 OJAMHEWXFZZQDX-UHFFFAOYSA-N 425.307 4.770 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 30755310 FLBVJPIJMVRHLY-INIZCTEOSA-N 442.562 4.615 0 40 IJAB COc1cc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OCC(C)C 32095718 FRBLSJWHFDEGLX-OAHLLOKOSA-N 441.919 4.791 0 40 IJAB CCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116671 YUXKHRVYGXCOEK-UHFFFAOYSA-N 434.315 4.576 0 40 IJAB COc1ccccc1CNC(=O)c1sc(=S)n2c1nc(O)c1ccc(Cl)cc12 33251377 IVDNZYSMIWLODU-UHFFFAOYSA-N 431.926 4.576 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1 35429544 TVKZJSOTSMFZCG-KRWDZBQOSA-N 449.532 4.603 0 40 IJAB CCOc1cc(/C=C/C(=O)Nc2ccc(OCc3nccn3C)cc2)cc(Cl)c1OC 40134888 CPRSNOQWJLUMIC-BJMVGYQFSA-N 441.915 4.712 0 40 IJAB O=C(Nc1ccc(Oc2ncccn2)cc1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 40152699 AXFMBGCPLJCUOF-UHFFFAOYSA-N 440.438 4.637 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(Br)cc2F)c(Br)c1 59210973 UMSRLXZMCFTZMX-UHFFFAOYSA-N 431.099 4.931 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1nc2ccccc2n1-c1ccccc1 59266361 TVQDROIIVKUGAY-UHFFFAOYSA-N 435.487 4.649 0 40 IJAB COc1ccccc1OCC(=O)N1CCN([C@H](c2ccccc2)c2cc(C)ccc2C)CC1 72260000 HLESPLVNTDXWCR-MUUNZHRXSA-N 444.575 4.625 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)CCCc1ccccn1 72370477 ZTNGCQSYDPBANB-IBGZPJMESA-N 435.593 4.602 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)n3)C2)cc1 72374973 LYDHVYXPDYQMIW-JOCHJYFZSA-N 445.567 4.707 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)CCn2nc(C)c(C)c2C)n1 72390652 NHMFBSQZJQGUPM-HSZRJFAPSA-N 446.599 4.757 0 40 IJAB Cc1ccc(-c2nnc([C@H](C)N3CCN(C(=O)C[C@H](C)c4ccccc4)CC3)o2)cc1C 79102149 YQSRDTQJEMYZJP-SFTDATJTSA-N 432.568 4.752 0 40 IJAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3cccc(F)c3)CC2)Oc2ccccc21 96243243 FCKABTRDZCOOQP-HXUWFJFHSA-N 438.543 4.625 0 40 IJAB C[C@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 100744382 HFHOXXCKQXYOKK-RRQGHBQHSA-N 442.309 4.594 0 40 IJAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 100990107 DOMCVTQHEFCIBE-BDTNDASRSA-N 436.870 4.839 0 40 IJAB CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@H]3C(Cl)(Cl)Cl)cc1 101875623 YIDCSLWNSCOSEK-GOSISDBHSA-N 437.714 4.665 0 40 IJAB Cc1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c(C)c1 113963321 VJHKUQDTVSCZLT-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)N2CCCCCC2)c1 220004715 AJMLFIIPTXCXSO-UHFFFAOYSA-N 426.460 4.522 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 222564182 ZUCSYVZBOLZTRM-QPPBQGQZSA-N 440.653 4.993 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(CC)cc1 223180668 PIEZSAIPUZJPIS-SFHVURJKSA-N 430.976 4.615 0 40 IJAB CSc1cccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)c2ccccc2)c1 223267996 DXUPHXKLOKJKTD-MRXNPFEDSA-N 438.574 4.801 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 223974597 MRVJLLRQLXWHRS-DEOSSOPVSA-N 440.584 4.578 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 224253846 PYHOWKSDEMUWNN-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224724021 UFBUVMIIVNZXFU-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB COC(=O)c1c(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)sc2c1CCCC2 225028093 AWXITCBMSSMPOK-UHFFFAOYSA-N 437.583 4.655 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 225094994 OHEIVIQOUDRKNJ-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 225383748 SLLRACNKRQGGIM-PMACEKPBSA-N 442.625 4.818 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 225418133 IIWRPFASTNCETR-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 225602113 LGABJVGIAFUHHE-JWGURIENSA-N 445.544 4.593 0 40 IJAB Cc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)c2c(C)noc2n1 257238293 HKIYGGIJGYDALP-QGZVFWFLSA-N 434.471 4.577 0 40 IJAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)cn1 257317290 VJDQBFNGMZFTJJ-IBGZPJMESA-N 441.535 4.939 0 40 IJAB O=C(O)c1cccc(F)c1OCC(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1 257329466 XKCCGDSLGSKGSE-UHFFFAOYSA-N 427.859 4.785 0 40 IJAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Br)cc2C)CC1=O 408641776 MVGFXIFKBYFWHF-KRWDZBQOSA-N 429.358 4.874 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(C(C)C)cc1 408675963 MGYLHVJADHIPDA-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1Cl 408676453 OEBGEAAGNPVIFJ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1cccc(C)c1 408924245 MGBGHNBAASFZGV-YVLHZVERSA-N 447.354 4.874 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2CC)cc1 409154296 OIWCQQBYPANRAS-MBOZVWFJSA-N 430.618 4.787 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 409337961 AHOMWPRCZLIBDC-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@H](Cc2c[nH]c(=Nc3ncc(-c4ccccc4)s3)cn2)C1 2037838676 VHFTZFPTCVBKBM-MRXNPFEDSA-N 437.569 4.565 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c(C)c1 870439 LGTOVTIZRVTWPS-UHFFFAOYSA-N 447.358 4.792 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c(OC)c1 929737 LRDUTOCOVJFQHQ-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CCOc1ccccc1C(=O)NC(Nc1ccc(C(C)=O)cc1)(C(F)(F)F)C(F)(F)F 1323668 XRDORXHCXRVLSG-UHFFFAOYSA-N 448.363 4.951 0 40 IJAB CCOc1ccc(C2=NCCNC3=C2[C@@H](c2ccc(F)cc2)N(c2ccccc2)C3=O)cc1 1409670 SBUSQIQHGTYYMO-AREMUKBSSA-N 441.506 4.659 0 40 IJAB CCCC[C@@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 2113533 MNUOTPFRDZAKGY-LJQANCHMSA-N 441.524 4.837 0 40 IJAB biogenic COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2Cc2ccco2)c1 2443563 MQWIVGHTASNTLF-UHFFFAOYSA-N 448.548 4.943 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)c1 2716513 UUXANAQYVUWBKP-UHFFFAOYSA-N 432.495 4.659 0 40 IJAB FC(F)(F)c1cc(C2CC2)n(CCc2nc3c4c5c(sc4ncn3n2)CCCC5)n1 2797024 UOPWDOYSKFAAEX-UHFFFAOYSA-N 432.475 4.553 0 40 IJAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Oc2ccccc2Br)c1 3012739 LPBXKBANLNSVFU-UHFFFAOYSA-N 446.322 4.778 0 40 IJAB COc1ccc(-c2nn(CN3CCC[C@@H](O)C3)c(=S)n2-c2ccccc2C(C)C)cc1 3277881 AFZQFUYMFAHIIP-LJQANCHMSA-N 438.597 4.616 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN[C@H]2CCCc3ccccc32)cc1 3285025 LIUJBIDTVYGSQN-DEOSSOPVSA-N 427.548 4.531 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc2c(s1)CCCC2 3355724 PRQWZNHYUNKECX-UHFFFAOYSA-N 430.570 4.513 0 40 IJAB COc1cc2c(cc1NC(=O)CN(C)Cc1cccc(OC)c1OC)oc1ccccc12 3586618 VAXZFKLPMUHBSZ-UHFFFAOYSA-N 434.492 4.682 0 40 IJAB Cc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789106 JZCQMWMZJHQOFI-BTYSJIOQSA-N 449.554 4.708 0 40 IJAB biogenic Cc1ccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c(C)c1 8826255 SNDDWPYORPMSFF-UHFFFAOYSA-N 431.945 4.690 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NCc1ccc(F)cc1 9130647 ZCAIYNIXUBNWNN-UHFFFAOYSA-N 436.487 4.621 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccccc1Cl)S2 9295105 ONOSLCJKUGCLMC-VQTJNVASSA-N 441.988 4.844 0 40 IJAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 9340097 CFQMZJGTRPLWLR-ODAXIHTASA-N 448.950 4.598 0 40 IJAB C[C@H](NC(=O)COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)c1ccccc1 9377315 ORLRNQBWIVNVBO-INIZCTEOSA-N 433.435 4.981 0 40 IJAB O=C(Nc1ccc(Br)cc1)C(=O)c1c(-c2ccccc2)nc2sccn12 9403738 YBPSJZNACYXSFT-UHFFFAOYSA-N 426.295 4.647 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)N1CCCc2ccccc21 9517692 GDARVSGLIGCTAO-UHFFFAOYSA-N 435.940 4.540 0 40 IJAB CC1=C(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](c2ccc(Cl)cc2)NC(=S)N1 9633656 SKYATIKWSZWLKC-INIZCTEOSA-N 441.862 4.670 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 9712667 NWUZGTUBAZXPDN-UHFFFAOYSA-N 448.327 4.880 0 40 IJAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1ccc(OC(F)F)cc1 9738310 OIMRGEMRYGFWTN-UHFFFAOYSA-N 447.511 4.771 0 40 IJAB CC(=O)c1cccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)c1 9784960 CHQOBDSVXIEVTR-UHFFFAOYSA-N 428.901 4.824 0 40 IJAB Cc1ccc2cc(COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)c(Cl)nc2c1 9788074 ATXOKFSCELGFDH-UHFFFAOYSA-N 425.840 4.550 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n1C 9872337 WNIKYPAPGWBPGD-UHFFFAOYSA-N 440.525 4.546 0 40 IJAB CCCCc1cc(=O)oc2cc(C)c3c(c12)O[C@@H](c1cc(OC)c(O)c(OC)c1)CC3=O 12296956 PFAIBQUINDLQBE-QGZVFWFLSA-N 438.476 4.873 0 40 IJAB biogenic O=C1N(Cc2ccccc2Cl)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F 12414789 OQZUJONKYZHYAA-UHFFFAOYSA-N 434.851 4.954 0 40 IJAB CC(C)OCCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2[C@@H]1c1cccc(Cl)c1 12468518 SFCHZMLCEOMTIH-QFIPXVFZSA-N 425.916 4.796 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc2c(c1)OCCCO2 12688704 OJKKMASUKNUQKK-UHFFFAOYSA-N 446.532 4.898 0 40 IJAB CCOc1cc(CN(C(=O)c2cnc3c(cnn3C(C)C)c2)C2CC2)ccc1OC(F)F 12754396 RITFSKGKAAYPIP-UHFFFAOYSA-N 444.482 4.817 0 40 IJAB CCc1ccc2c(Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)cc(=O)oc2c1 12798195 PGYDHUDFDFHBCI-UHFFFAOYSA-N 432.476 4.981 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 12806877 DURWVFHNKXECKT-QGZVFWFLSA-N 444.578 4.596 0 40 IJAB COc1c(Br)cc(Cl)cc1NC(=O)CCc1nc(-c2ccsc2)no1 12807081 SKNWRDALVSRQDK-UHFFFAOYSA-N 442.722 4.794 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)c1csnn1)c1cccc(Cl)c1 12870957 IFWUQLNPOWEUAK-SFHVURJKSA-N 446.935 4.633 0 40 IJAB CSc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12983556 FUEAFJJPPRVHFB-UHFFFAOYSA-N 431.579 4.911 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)c2ccccc2F)nc2ccccc21 13082913 IMIPTNGQJNVGOD-IAGOWNOFSA-N 439.556 4.940 0 40 IJAB CCCCCN1C(=O)[C@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21 13635299 KMXIICSDVWMCCQ-QHCPKHFHSA-N 438.369 4.857 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715240 PVGZXBVUZMVCGD-JOCHJYFZSA-N 442.512 4.801 0 40 IJAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CCCc3ccccc3)s2)CC1=O 13944473 YRDDZIDHKXNREG-LJQANCHMSA-N 434.565 4.582 0 40 IJAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccoc3)c(-c3ccoc3)nc2c1 13992074 NYRJFZWSMLGJCT-UHFFFAOYSA-N 439.427 4.809 0 40 IJAB COc1ccc([C@H](NC(=O)COc2cccc(Br)c2)c2ccccc2)cc1 14071392 KABUPTZNLONZGJ-JOCHJYFZSA-N 426.310 4.742 0 40 IJAB CCOc1ccc(-c2nnc(SCc3ncc(-c4ccc(Cl)cc4)o3)n2N)cc1 14123445 FZYXGWFYCASTGJ-UHFFFAOYSA-N 427.917 4.658 0 40 IJAB CCOC(=O)Cc1csc(=S)n1CN1CCC(c2nc3ccccc3s2)CC1 14197099 UZIOSTZYWPCOOR-UHFFFAOYSA-N 433.624 4.831 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1ccccc1SC)S(=O)(=O)c1ccccc1 14412516 QWXFPEGZQNYDKY-UHFFFAOYSA-N 440.590 4.805 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1Br 16226608 XVDKEWHKWPOSTI-UHFFFAOYSA-N 448.386 4.575 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1 19694144 GZQDHKJLEYFNSU-LJQANCHMSA-N 448.542 4.686 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)C3CCCCC3)C2)nc2c1CCC(=O)N2Cc1ccccc1 19739459 NYQUTHCUMIKWEN-QFIPXVFZSA-N 446.595 4.551 0 40 IJAB COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 19939648 HBJWCMJQUJZMMA-UHFFFAOYSA-N 449.601 4.736 0 40 IJAB C[C@H]1CCc2c(sc3nc(CCC(=O)N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c23)C1 21882438 ATKFIKLYEGLOBZ-KRWDZBQOSA-N 449.620 4.523 0 40 IJAB C[C@@H](NC(=O)Oc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181375 IENLYVGTSNQQPQ-JPYJTQIMSA-N 439.556 4.928 0 40 IJAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccccc2Br)c1 23572665 NNBAKFKOGGFHBL-UHFFFAOYSA-N 445.386 4.727 0 40 IJAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2cccc(C)c2)cc1OC 28534693 HEZMKJLIDLVAOD-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cc(C)ccc4OC)cc3)n2)cc1 32578733 KITKNIHSSNEDHW-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB O=c1c2ccccc2nc(SCCn2c(=O)oc3ccccc32)n1-c1cccc(Cl)c1 32777002 RUFZYNOWVKBJDT-UHFFFAOYSA-N 449.919 4.739 0 40 IJAB CN1c2ccc(C(=O)Nc3ccccc3Br)cc2-c2ccccc2S1(=O)=O 33271858 CIRZEVYFAZJNIH-UHFFFAOYSA-N 443.322 4.507 0 40 IJAB COc1ccc(Nc2nc(-c3nnn(-c4ccccc4Br)c3C)ns2)cc1 33302154 WXAHAGPAHVUVRA-UHFFFAOYSA-N 443.330 4.609 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(C)c(Cl)c2)cc1 44802832 KRGOGSZOCPIBIF-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CC(C)c1ccc(CNC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)cc1 49401807 PPJXIMFBKMOBQI-UHFFFAOYSA-N 430.552 4.925 0 40 IJAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(I)cn1 57313005 RHEPDNFXADSBAU-UHFFFAOYSA-N 438.309 4.780 0 40 IJAB COc1ccccc1CN1CCC[C@@](Cc2cc(-c3ccc(C)cc3)no2)(C(=O)N(C)C)C1 57775191 XYPSIBIADZQHQS-MHZLTWQESA-N 447.579 4.572 0 40 IJAB COc1ccc(CSc2nc3ccsc3c(=O)n2CCCN2CCCCC2)cc1F 71327639 SIVMGSJCRCDXMN-UHFFFAOYSA-N 447.601 4.774 0 40 IJAB NC(=O)c1ccccc1Oc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 72306431 LKCMLDLSINNZNT-UHFFFAOYSA-N 431.275 4.902 0 40 IJAB CC(C)c1oc([C@@H]2CCCN2Cc2csc(CS(C)(=O)=O)n2)nc1-c1ccccc1 72308403 WHVVTHJYWCYKCR-SFHVURJKSA-N 445.610 4.803 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CCN(CC(=O)Nc2ccc(F)cc2)C1 72352376 DVQRZAMNGNIJGS-MRXNPFEDSA-N 439.556 4.607 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)c2cn(C)c3ccccc23)C1 72361019 UEPUUDOWNCGVSY-MRXNPFEDSA-N 431.561 4.725 0 40 IJAB O=C(NC1CC1)c1ccc(NC(=O)c2ccc(Oc3cccc(Cl)c3Cl)nn2)cc1 89768062 WGCZVJWNQBDTDU-UHFFFAOYSA-N 443.290 4.720 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)c1C 95425189 OTTFJUUDHFVKSF-AWEZNQCLSA-N 447.413 4.612 0 40 IJAB COC(=O)C[C@@H](c1oc(CSc2ccc(Br)cc2)cc(=O)c1O)C(C)C 95480737 ZDTNFDYBDIEYNY-OAHLLOKOSA-N 441.343 4.703 0 40 IJAB COc1cccc2[nH]c(C(=O)NC[C@H]3CC[C@H](c4nnc(-c5cccs5)o4)CC3)cc12 100156313 HVKDKTFWURRDFE-GASCZTMLSA-N 436.537 4.992 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 102352310 KEGWHFOVNMYEND-RVKKMQEKSA-N 449.020 4.878 0 40 IJAB CC(C)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 220007367 NKPICXJEVNSAFL-QHCPKHFHSA-N 428.598 4.769 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 220441439 CASKPFUARQIZPA-CABCVRRESA-N 443.396 4.642 0 40 IJAB COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 223014385 HNOOODYJXVIGKW-UHFFFAOYSA-N 429.542 4.717 0 40 IJAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)c1 223158802 CTGSFYFGLPFXOY-FQEVSTJZSA-N 448.588 4.556 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223357334 FDVBLLHQLNZVEK-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224350617 FTKPCHPRZNLISM-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 224551718 NJNRJTAGTQUNJI-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224805444 LLIDRWQGORQFOH-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(Cl)cc(Cl)c2)cc1Br 224879355 HUCZDTXFVISAQM-UHFFFAOYSA-N 425.131 4.590 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 225072859 ZNRGZEXHSJMNLT-NRFANRHFSA-N 433.017 4.907 0 40 IJAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 225381175 GGUCYVPRQUUCTI-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225452611 IWKZWWGYHRJTPD-NRFANRHFSA-N 435.395 4.912 0 40 IJAB CCOc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 225884954 LSXZALMLVIKYBR-NKFKGCMQSA-N 432.520 4.507 0 40 IJAB CC(C)c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N(C)[C@@H]3Cc2ccccc2)n(C)n1 257252038 JTIBXDVJSOYVFI-VPYYATKVSA-N 434.628 4.632 0 40 IJAB CCOc1c(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cccc1OC 409358456 UKQVOWNLYYKSRL-WOJGMQOQSA-N 431.897 4.667 0 40 IJAB Cc1cnccc1CN1CCC(N2C(=O)NCCc3ccccc3[C@@H]2c2ccccc2)CC1 1615528730 BBJXFPHLCQRUGO-MHZLTWQESA-N 440.591 4.712 0 40 IJAB Cc1cc(OC[C@]2(O)CCCN(C(=O)CCc3ccc(F)cc3)CC2)cc(C)c1Cl 2037912215 HKUFZMVKFOUELW-DEOSSOPVSA-N 433.951 4.851 0 40 IJAB COc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC 624174 ZSYWSWNAVLCUEA-UHFFFAOYSA-N 434.517 4.919 0 40 IJAB CC[C@H](C)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845232 ANZUIFGQDARNSJ-JTQLQIEISA-N 441.251 4.706 0 40 IJAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 874894 JOQNLKHJHBHGKL-KNQAVFIVSA-N 449.620 4.762 0 40 IJAB CCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1 992804 XLXYJVWXRUCPGK-UHFFFAOYSA-N 447.874 4.743 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccccc3OC)cc2c1 1327340 ACYHYYJWTBZYEK-UHFFFAOYSA-N 449.532 4.841 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NC4CCCCC4)n12)CCCC3 1376472 VNAMLWNZHGIENV-UHFFFAOYSA-N 443.642 4.882 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccccn2)cc1 2348064 YAUNYBADFKWPKB-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB COc1ccc(C(OC[C@H](O)CNCCC2=CCCCC2)c2ccc(OC)cc2)cc1 2630944 BFKHWMWJPBLMHI-HSZRJFAPSA-N 425.569 4.651 0 40 IJAB CC(C)c1ccc(-n2c(SCC(=O)c3ccc(O)cc3O)nc3ccccc3c2=O)cc1 2637614 WCVBEPDTLNZGAJ-UHFFFAOYSA-N 446.528 4.895 0 40 IJAB O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2ccccn2)CC1 3335639 AQEIIHVFPGUTQY-UHFFFAOYSA-N 434.952 4.974 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccncc2)cc1C 3567840 GINMHMIAZUQTOT-RTBURBONSA-N 435.597 4.828 0 40 IJAB CCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 3672727 MPXRDSFQWVZBOE-RUZDIDTESA-N 429.476 4.742 0 40 IJAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)c1ccccc1 6144514 JYEYSTDBWPTKQH-ZDUSSCGKSA-N 449.937 4.631 0 40 IJAB COc1ccc([C@@H](CNC(=O)Cc2c(C)nc3ccccc3c2C)N2CCCCC2)cc1 8343634 NALJIJJIKAZVCT-AREMUKBSSA-N 431.580 4.746 0 40 IJAB C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(C(N)=O)cc1 8745185 POISSCPXCWSSTP-INIZCTEOSA-N 449.580 4.533 0 40 IJAB O=c1/c(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2nc(-c3ccccc3)nn12 8767590 NRBZMKGAFQHBGG-WQRHYEAKSA-N 440.311 4.933 0 40 IJAB COc1ccc(CSc2nnc(SCC(=O)N(C)Cc3cccs3)s2)cc1 8770683 FBDJOCSPUIVIPP-UHFFFAOYSA-N 437.637 4.651 0 40 IJAB N/C=C(\CCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1ccccn1)c1ccccc1 8990208 ZQRFBUVFJPHCCH-AHNKUGAQSA-N 439.494 4.546 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2 9295003 HCXMVDPJIXBZPQ-PMACEKPBSA-N 441.988 4.899 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCCC2)cc1OC 9359926 AJDBFFXKRAUQNI-UHFFFAOYSA-N 434.536 4.829 0 40 IJAB CCCCOc1cccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)c1 9463929 CWUOHXXRRQGSJE-QHCPKHFHSA-N 443.609 4.818 0 40 IJAB Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)NCc3ccco3)cc2s1 9534209 ILTJEKYJKBKIOJ-UHFFFAOYSA-N 437.546 4.859 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2C)no1 9579291 NJLLIXMDRJAAGC-WFNSPDMASA-N 433.508 4.539 0 40 IJAB COc1cc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)cc(OC)c1OC 10188652 AMRFVAJVCNPQDC-UHFFFAOYSA-N 449.532 4.782 0 40 IJAB Cc1nnc2ccc(-c3cccc(NC(=O)c4cc(Br)ccc4Cl)c3)nn12 12237514 CORNFXJNFWTQSQ-UHFFFAOYSA-N 442.704 4.768 0 40 IJAB CCOC(=O)c1[nH]c(CSCC(=O)Nc2ccc(C(C)C)cc2)c(C(=O)OCC)c1C 12532793 BBEUGIKKCZPLRO-UHFFFAOYSA-N 446.569 4.672 0 40 IJAB CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)cc2)cc1 12688133 KEWGXBBOIPQKMZ-AWNIVKPZSA-N 444.325 4.873 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccccc1OC(F)F 12775037 MADLXGISLLQAGS-UHFFFAOYSA-N 436.764 4.671 0 40 IJAB O=C(COc1cccc(Br)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 12909190 UTZCMFOMJLKPDI-AWEZNQCLSA-N 431.355 4.844 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H](C)Oc1ccc(Br)cc1 13002048 ZXYFJZSSMKNWJF-KRWDZBQOSA-N 442.357 4.678 0 40 IJAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)COc1ccc(Cl)cc1C 13038269 OIPMVZOSMUBPDR-UHFFFAOYSA-N 441.915 4.526 0 40 IJAB CC(=O)c1cccc(NC(=O)COC(=O)CCCSc2nc3ccccc3s2)c1 13137440 QFHZFHFOTZYCCJ-UHFFFAOYSA-N 428.535 4.553 0 40 IJAB Cc1ccc(S(=O)(=O)NC[C@H](NCCc2ccc(C(C)C)cc2)c2ccccc2)cc1 13140038 OPYLKVPNYULOEQ-SANMLTNESA-N 436.621 4.970 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21 13610425 UQRVHJNESZWYAF-UHFFFAOYSA-N 436.533 4.834 0 40 IJAB C[C@H]1CCc2c(sc3nc(CCN(C)CCOc4ccc(Cl)cc4)nc(N)c23)C1 14067093 DRCUHGKFHPHZRR-AWEZNQCLSA-N 431.005 4.605 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 14155149 JDYGJXKKZMRDAI-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB O=C(CCn1cnc2ccccc2c1=O)Nc1ccccc1-c1nc2ccccc2s1 14682727 LOWPPLLXBABFSU-UHFFFAOYSA-N 426.501 4.702 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 15931539 VWCIYGPHGXASEG-OHQAAIJDSA-N 441.549 4.894 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCCn3cnc4ccccc43)cc12 16502533 CHFLTANDEVMMQQ-UHFFFAOYSA-N 447.539 4.763 0 40 IJAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)c1 16751048 XLELDZGTMODBOK-YKSBVNFPSA-N 447.531 4.942 0 40 IJAB Cc1cc2oc(C(=O)N(Cc3sccc3C)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C 16806214 VNXUHHITOAWOOT-KRWDZBQOSA-N 431.579 4.557 0 40 IJAB OC1(c2cccnc2)[C@H]2CCC[C@@H]1CN(Cc1ccc(OCc3cccc(F)c3)cc1)C2 19293940 PSTYOCVHJKZSJO-VKSRLUHHSA-N 432.539 4.919 0 40 IJAB CCn1cc(CN2CCO[C@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)c(C)n1 19692368 ULZIKFKODCCBFS-QHCPKHFHSA-N 444.501 4.790 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccc(-c4ccc(F)cc4)cc3)C2)ncc1C(=O)N(C)C 19763640 OWEARTNJFUSOIE-JOCHJYFZSA-N 432.543 4.673 0 40 IJAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1ccc(C(F)(F)F)cc1 20063205 ONVQRTDGXDEJGH-UHFFFAOYSA-N 432.423 4.520 0 40 IJAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2C[C@H]1C 20449250 CLZIQKSXHQSXPR-QGZVFWFLSA-N 436.533 4.832 0 40 IJAB Fc1ccccc1COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1 22108932 PIEXEBSNTHZQHY-UHFFFAOYSA-N 449.555 4.652 0 40 IJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 22518898 LROUPUQLCSIQRD-FQEVSTJZSA-N 444.597 4.583 0 40 IJAB COc1ccc(CNC(=O)NCc2ccccc2-c2ccc(CN3CCCC3)cc2)cc1 25243886 LTQMHBBNZYSDAJ-UHFFFAOYSA-N 429.564 4.957 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(Cn2ccc4ccccc42)n3C)cc1OC 31817926 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Cc1cc2nc(SCC(=O)Nc3c(C)cccc3C)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237400 DRNZDHLFCFSYSV-UHFFFAOYSA-N 436.512 4.509 0 40 IJAB COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCOCC4)C=C3C)nc2c1 72321010 CXHFGODRLYNERP-ONTIZHBOSA-N 439.600 4.515 0 40 IJAB biogenic,in-vitro CC(C)NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 72345122 YBUMGWDHLMBKCE-CYFREDJKSA-N 436.571 4.825 0 40 IJAB O=C(Cc1cccnc1)N1CCC[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72358829 RLPOWZYLWFONGW-GOSISDBHSA-N 426.442 4.506 0 40 IJAB Cc1nc(Cn2c(C)nc3ccccc3c2=O)cc(N[C@H](C)c2ccc(OC(C)C)cc2)n1 72373258 BNDNCXBPYYBJHF-QGZVFWFLSA-N 443.551 4.812 0 40 IJAB Cc1cc(C)c(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)c(C)c1 102995450 BNLRQDJWDQJSLM-LPYMAVHISA-N 440.499 4.976 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 104748333 LSHIRHUDKAJAGG-LCKKVJLRSA-N 436.621 4.958 0 40 IJAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)NC1CCCCC1 108272575 YJMYNBNXYCSJIN-UHFFFAOYSA-N 438.597 4.880 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 222618570 SZQPCKWSZWLWMX-AUSIDOKSSA-N 444.616 4.824 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 222752902 XZJMEFXHDRLAJT-HXUWFJFHSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 223063698 KWECTSYNNYYGFF-CVEARBPZSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 223066733 GOQPIUHXYPTAKV-RTBURBONSA-N 430.976 4.668 0 40 IJAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)c1ccc(C(C)(C)C)cc1 223089706 GLBFIHJTPFIXQV-GOSISDBHSA-N 440.609 4.750 0 40 IJAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223357236 HASJYZUPWZWCKG-GOTSBHOMSA-N 430.533 4.647 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1-c1nccs1 223486926 GHRFIFFEQGMOKM-RTWAWAEBSA-N 446.605 4.513 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223725805 UATBSUHSIDSNQK-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCSC2CCCCC2)c1 224110242 CZIICZCTAIKFKD-UHFFFAOYSA-N 446.638 4.698 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1)c1ccc(C)cc1 224175943 SQVFFMYCJKNTQS-HSZRJFAPSA-N 440.540 4.840 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 224546201 KPSGPUGAZGSLNU-UHFFFAOYSA-N 435.793 4.673 0 40 IJAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613053 HEYZNNRWVVNTCL-DNQXCXABSA-N 442.544 4.764 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 224674017 MNNJSLVENJETHI-CQSZACIVSA-N 425.331 4.617 0 40 IJAB CCc1ccc(OCC(=O)NCc2cccc(CN3CCCCC3)c2)c(Br)c1 224675011 UBANZYDZWOTDLB-UHFFFAOYSA-N 445.401 4.693 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C 225027026 NIBHRYZPDVICAC-DEOSSOPVSA-N 436.596 4.939 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225103705 DGPIYODQGXZTLD-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 225446344 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Cc1ccc(S(=O)(=O)N[C@H](CC(=O)NC2CCCCCCC2)c2ccccc2)cc1 409001354 HYSJLBQIGQWWSK-HSZRJFAPSA-N 428.598 4.634 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F)OCc1ccccc1 409004122 WQTFTSADPMVISE-QHCPKHFHSA-N 431.467 4.783 0 40 IJAB COc1cccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c1OC(C)C 409011957 IEECZCXQENWTOE-MFOYZWKCSA-N 435.307 4.882 0 40 IJAB O=C1S/C(=C/c2cc3ccccc3oc2=O)C(=O)N1Cc1ccccc1Br 409357037 IESWKNZIFHPBAK-LICLKQGHSA-N 442.290 4.792 0 40 IJAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)c(C)c1 409378108 LXJKQIHSZZCDRJ-UHFFFAOYSA-N 444.597 4.549 0 40 IJAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc(Cl)cc1 643566373 JYWPIQXXPKYXLK-OAQYLSRUSA-N 428.960 4.752 0 40 IJAB CCc1ccccc1-n1ncc(C(=O)Nc2ccc(I)cc2)c1C 1018246 YDSVAKWOHDHTJY-UHFFFAOYSA-N 431.277 4.600 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 1359051 KTRNYPLVMVAAMC-UHFFFAOYSA-N 433.339 4.696 0 40 IJAB O=C(c1cc(-c2ccc(Cl)cc2)n(-c2cc(Cl)ccc2Cl)n1)N1CCOCC1 1389658 WCDMIBVHWWZUED-UHFFFAOYSA-N 436.726 4.972 0 40 IJAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)ccc12 2094709 ZTGBVQGVOWZSFF-VLIAUNLRSA-N 431.529 4.899 0 40 IJAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccn2)cc1 2231341 NBPBOCMXUOGFCY-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@H]1CCCO1 2405551 KJQNSHVGRNBSCR-DNVCBOLYSA-N 430.287 4.824 0 40 IJAB CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC 2502990 RYRJJMZPXWWPIG-XMMPIXPASA-N 438.549 4.799 0 40 IJAB COc1cc(C(=O)COC(=O)CSc2cc(Cl)ccc2Cl)cc(OC)c1OC 3241288 UUARQMSRVMJDKX-UHFFFAOYSA-N 445.320 4.537 0 40 IJAB O=C(OCC(=O)N1CCCc2ccccc21)c1cc(-c2cccs2)nn1-c1ccccc1 3303342 CVTSAJYLXYDDGH-UHFFFAOYSA-N 443.528 4.737 0 40 IJAB Cc1sc2nc(-c3cccs3)nc(N3CCN(C(=O)c4ccccc4)CC3)c2c1C 3441500 NECZCQLLGQKDMM-UHFFFAOYSA-N 434.590 4.999 0 40 IJAB CCCCCOC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 4003919 MQGRWPHCKCMKFT-RTFZILSDSA-N 444.553 4.558 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccnn2C(C)C)nnc1-c1ccncc1 8825409 OGNHSESGALJHED-KRWDZBQOSA-N 447.568 4.534 0 40 IJAB CC[C@@]1(C)NC(=O)N(CC(=O)c2cc(C)n(C(c3ccccc3)c3ccccc3)c2C)C1=O 8899673 SWHIQRPXIIRYRA-HHHXNRCGSA-N 443.547 4.646 0 40 IJAB O=C(C1CCN(Cc2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 9063323 MUJACHBEAGKEAO-UHFFFAOYSA-N 432.395 4.554 0 40 IJAB Cc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)c(C)n1C1CCCCC1 9218948 RMYOZIXQQGTYPE-OQKWZONESA-N 432.568 4.886 0 40 IJAB COc1ccc2c(C)cc3nnc(S[C@H](C)C(=O)N4c5ccccc5C[C@H]4C)n3c2c1 9221058 HYUGQLJNOOGNNT-HZPDHXFCSA-N 432.549 4.658 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1O 9233338 PYGFDKYFPWYEJL-LZYBPNLTSA-N 440.304 4.953 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239298 FURFTSOHTLCKDX-ZWKOTPCHSA-N 447.486 4.566 0 40 IJAB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(COc4ccccc4)nc3c12 9340652 IHJIABJJHZXALJ-UHFFFAOYSA-N 426.505 4.874 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2Cc2ccco2)c1 9414739 KERYGVSRHMVWGG-UHFFFAOYSA-N 430.533 4.576 0 40 IJAB COc1ccc(NC(=O)C[C@@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)cc1Cl 9441568 ZTFSTSHZLOVTLX-HXUWFJFHSA-N 439.899 4.879 0 40 IJAB Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(C(C)(C)C)cc1 9631772 GZNCBGSGHDJPIY-UHFFFAOYSA-N 428.989 4.842 0 40 IJAB COc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1Cl 10412573 POYKGYRGEPGAQT-UHFFFAOYSA-N 428.337 4.727 0 40 IJAB COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(F)cc(F)cc2s1 12140837 SMCJUZPSCVZDGQ-UHFFFAOYSA-N 441.503 4.945 0 40 IJAB COc1cccc(CC(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2cc(C)no2)c1 12183419 KIIAXFIMDGABDA-UHFFFAOYSA-N 442.519 4.529 0 40 IJAB CN1C(=O)Cc2cc(C(=O)CSc3nc4ccccc4n3CCc3ccccc3)ccc21 12550831 GSEOSOPMSDXUQK-UHFFFAOYSA-N 441.556 4.773 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1 12706588 HUDWIIMENOVKTI-UHFFFAOYSA-N 440.975 4.730 0 40 IJAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1C(C)C 12775949 MFZMGZQTEFVRLW-CYBMUJFWSA-N 433.965 4.528 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 13497765 QFOOWPYEOUTSQM-HSZRJFAPSA-N 437.540 4.658 0 40 IJAB Nn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccc(Cl)cc1 14084556 YVYHGEAJHKEFPC-UHFFFAOYSA-N 449.967 4.634 0 40 IJAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1sc2c(c1C(=O)O)CCCC2 14119226 DEOHMZMBNZMTPI-OAHLLOKOSA-N 441.578 4.710 0 40 IJAB Cc1ccccc1-c1cc(=O)[nH]c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 14608500 SSCSRUVYDSITHR-UHFFFAOYSA-N 436.559 4.657 0 40 IJAB COc1ccc([C@@H](NC(=O)CNc2ccc(Br)cc2)c2ccccc2)cc1 15288428 XUWUXYNXUVFBMH-QFIPXVFZSA-N 425.326 4.775 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)c(F)c1F 17095247 ARSJCDVMEDWTAP-UHFFFAOYSA-N 427.206 4.685 0 40 IJAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1 17156743 KEACSEZFEZFBAS-UHFFFAOYSA-N 427.334 4.529 0 40 IJAB CCCOc1ccc([C@H](C)NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1OCCC 18108817 VLFUWHRPWORCQQ-KSFYIVLOSA-N 442.581 4.945 0 40 IJAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3ccc[nH]3)o2)cs1 18366593 AIHQHZFKALOEPZ-UHFFFAOYSA-N 427.511 4.507 0 40 IJAB O=C(C1CCCCC1)N1CCC[C@H](c2cc(C(=O)N3CCc4cc(Cl)ccc43)on2)C1 19345925 PGPKRKSEGKMDRM-SFHVURJKSA-N 441.959 4.817 0 40 IJAB CC[C@@H](C)n1nc(O)c2c(C3CCN(Cc4ccncc4)CC3)cc(C(F)(F)F)nc21 19500045 NLZHWPBFTMVJNB-CQSZACIVSA-N 433.478 4.901 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(OC)c2)nc(C2CC2)n1 19592120 ZSWRQINBTKIHAX-QFIPXVFZSA-N 441.535 4.599 0 40 IJAB COc1ccccc1CN1C(=O)CCc2c(C)nc([C@H]3CCCN3C3CCCCC3)nc21 19695967 LEXRTZWSZFZREG-JOCHJYFZSA-N 434.584 4.743 0 40 IJAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21 20767000 PKNUELLSSWVMHF-UHFFFAOYSA-N 444.572 4.810 0 40 IJAB CCOc1cc(/C=C/C(=O)NCc2ccccc2CN2CCCC2)ccc1OC(F)F 21639819 DBOYOZJXLXSIDR-ZRDIBKRKSA-N 430.495 4.612 0 40 IJAB Cc1c(O)ccc2c(CN3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc(=O)oc12 22830641 QTTSDLLSPIKBQV-UHFFFAOYSA-N 446.469 4.534 0 40 IJAB COC(=O)c1ccoc1CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 24102942 PFOMANFWFWYDLG-UHFFFAOYSA-N 429.885 4.912 0 40 IJAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 24819985 FZRJXSGHAALYBU-CQSZACIVSA-N 431.323 4.562 0 40 IJAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CSc2ccccc2)cc1 29716223 CQRJFOUFBBJIOD-UHFFFAOYSA-N 432.589 4.741 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)N1CCC(C(=O)N2CCCCCC2)CC1 32862893 ZWMZJKHTMXBYDF-UHFFFAOYSA-N 441.660 4.968 0 40 IJAB Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1OCc1cc(=O)n2ccccc2n1 33268558 RGDMVJUJGIZVAF-UHFFFAOYSA-N 427.504 4.958 0 40 IJAB Cc1cccc(NC(=O)COc2ccccc2-c2noc(COc3cccc(C)c3)n2)c1 33325001 OSISIFISCSYSFE-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB COc1ccc(CCc2ccc[n+](C)c2)cc1Oc1ccc(CCc2ccc[n+](C)c2)cc1 35973582 DLWMWEKHOCTXKY-UHFFFAOYSA-N 440.587 4.707 0 40 IJAB Cc1c2c(=O)n(-c3ccc(F)cc3)nc-2cc(O)n1CCc1c[nH]c2ccc(Cl)cc12 36579812 VYDOZLSISGXFOM-UHFFFAOYSA-N 436.874 4.669 0 40 IJAB O=C(CCOc1ccccc1-c1ccccc1)NCc1ccccc1CN1CCCC1=O 40082255 KOXRCNUHMLXREY-UHFFFAOYSA-N 428.532 4.561 0 40 IJAB COc1cccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c1OC 40287374 DANNGBPFAJMXNA-OAHLLOKOSA-N 426.856 4.970 0 40 IJAB O=C(Cn1ccc2c(Br)cccc21)N1CCC(O)(c2ccc(Cl)cc2)CC1 40288163 FBZNMAZNPHFPMI-UHFFFAOYSA-N 447.760 4.567 0 40 IJAB Cc1cc(-c2csc(NC(=O)CCc3nc(=O)c4c(C)c(C)sc4[nH]3)n2)c(C)o1 58414334 LXWALBLDQWLEER-UHFFFAOYSA-N 428.539 4.506 0 40 IJAB COc1ccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)c2)cc1 72354021 RHZVVERECWCXFG-NRFANRHFSA-N 444.579 4.611 0 40 IJAB COc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2cccc(Cl)c2)C1 95116592 MEYPHKZVIGXCAQ-NRFANRHFSA-N 426.925 4.889 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cccc(Br)c2)S1 96117262 FOEGDMFUOOPDHB-GDBMZVCRSA-N 436.375 4.955 0 40 IJAB Cc1nc2ccc(S(=O)(=O)N3CCC[C@H](c4nc5ccccc5n4C(C)C)C3)cc2o1 97163195 QOEDTIFVIAMZGG-KRWDZBQOSA-N 438.553 4.635 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C/c1ccccc1 98002364 XXNBSYYTILMRIP-UXBWHSAQSA-N 425.513 4.746 0 40 IJAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)c(C)c1 101154343 MWQRUOLFFTVKCY-JRFVFWCSSA-N 430.479 4.802 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CC3)no1 103083310 OIPHBMDKBMICRI-QINSGFPZSA-N 445.500 4.875 0 40 IJAB CC1=C(c2ccccc2)[C@]2(C)[C@@H]3C=C[C@@H]([C@H]12)n1c(=O)n([C@@H]2C[C@@H]4CC[C@]2(C)C4(C)C)c(=O)n13 104293626 HJIBMEMUSZKZAV-AYYALWDSSA-N 443.591 4.974 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 107957134 NHXRICGLWUZLBU-UHFFFAOYSA-N 435.760 4.668 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 113966011 XTHZBYWUWAEYIC-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB CCc1ccc(OCC(=O)NCCCc2ccc(OC(C)C)cc2)c(Br)c1 218866101 ZWADUYPAELNKGR-UHFFFAOYSA-N 434.374 4.927 0 40 IJAB Cc1ccc(S(=O)(=O)NNc2ccc(O)c3c(OCc4ccccc4)cccc23)cc1 222374472 RJPMNONZPLFQQS-UHFFFAOYSA-N 434.517 4.738 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c(C)c1 222767522 RDVIQBVDMZZCQE-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 223222642 FMNVTPWKFZOURP-IBGZPJMESA-N 430.976 4.669 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1Cc1ccco1 223488658 OJOUDYHOJAXZOV-RPWUZVMVSA-N 443.576 4.709 0 40 IJAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1 223550072 RWLWTBGKHUFLCU-AREMUKBSSA-N 430.548 4.882 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(F)cc2)cc1 223592948 ZYWDVTGALIRXOD-UHFFFAOYSA-N 434.577 4.660 0 40 IJAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223609648 DIAFWXXYJKMNKQ-UXHICEINSA-N 447.391 4.534 0 40 IJAB COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c(C)c2)cc1 224216384 UUFVZYQKHOORMW-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224313262 DWVDBJFVFDTAAF-IBGZPJMESA-N 428.548 4.517 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224354834 VFPQRAQTQSSIPS-HXUWFJFHSA-N 436.980 4.905 0 40 IJAB Cc1ccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 224430828 WWFCUYZSIGPJIN-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 224789323 NPYSLBHGKVOBBS-SFHVURJKSA-N 428.960 4.585 0 40 IJAB CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 224885566 MRCSZFJKONWQAM-UHFFFAOYSA-N 438.265 4.692 0 40 IJAB COc1ccc(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)cc1OC 224887293 CQVLTQIIPYGHBS-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 225166291 MYSBKNVHHLEEET-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)cc1C 225554209 HKDJOCKMHNWNBL-XMSQKQJNSA-N 449.016 4.625 0 40 IJAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)s1 225639315 OKQFHBMSLPJBAY-UHFFFAOYSA-N 425.023 4.790 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc21 225731039 JVRHFRVXGUPALW-UHFFFAOYSA-N 438.574 4.541 0 40 IJAB O=C1CCCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2C(=O)Cc2ccc(F)cc2)N1 257251357 JQKLGNPAYZDKRQ-HKBOAZHASA-N 448.460 4.788 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2C)cc1C 409095224 ACVDJOGZYHBOEZ-UHFFFAOYSA-N 445.386 4.994 0 40 IJAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 409387757 BIYVCJONBYRVEC-UHFFFAOYSA-N 442.512 4.515 0 40 IJAB CC(=O)Nc1ccc(CN2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 585270073 DKISCDAKSDPUPM-QFIPXVFZSA-N 437.367 4.748 0 40 IJAB Cc1cccc([C@@H]2CCCN2C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C 607658964 VYZRPCGIWRHFKA-QFIPXVFZSA-N 445.540 4.658 0 40 IJAB C[C@H]1CN(C(=O)C[C@@H]2CC(=O)Nc3ccccc32)c2ccccc2N1Cc1ccccc1 1124133073 HSBGAGKIMAMZSL-FPOVZHCZSA-N 425.532 4.944 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1 651053 DQBPMWWHSVQWRN-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1 686855 CIZFACPJTUXKNB-UHFFFAOYSA-N 448.894 4.543 0 40 IJAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2C)cc1 786310 RYBLYHWVXSOODT-UHFFFAOYSA-N 444.560 4.906 0 40 IJAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)c1 884087 WCQKBTHHADHALD-MOPGFXCFSA-N 448.420 4.621 0 40 IJAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2cccc(C)c2)cc1 900356 XVKUOCJHOZIICQ-UHFFFAOYSA-N 444.560 4.660 0 40 IJAB CCOc1cc2c(cc1OCC)[C@@H](c1ccccc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2 1322055 BJYKXJKFHSUOAZ-AREMUKBSSA-N 445.515 4.949 0 40 IJAB biogenic Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)NC[C@H]3CCCO3)c2c1 2315741 LNPUXSQEXOHBJC-QGZVFWFLSA-N 425.326 4.882 0 40 IJAB CCC(CC)NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 2619996 DCRBDMVVUBCHRQ-UHFFFAOYSA-N 449.502 4.745 0 40 IJAB CCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O 2648008 JUJWEHYVTONBLR-SFHVURJKSA-N 433.858 4.578 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1F)C(=O)N(C)c1ccccc1 3395739 WRHBYVMVQYPLMP-INIZCTEOSA-N 433.512 4.612 0 40 IJAB O=C(Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1)NCc1ccc(F)cc1 8852353 HVTZLJJQCRHGNV-UHFFFAOYSA-N 449.960 4.525 0 40 IJAB Cc1ccc(Cn2nc(C)c([C@H]3Nc4ccccc4C(=O)N3C[C@@H]3CCCO3)c2C)cc1 9218076 VKEZAMPQFMZIOO-OFVILXPXSA-N 430.552 4.602 0 40 IJAB COc1ccc(-c2cc(NC(=O)CSc3ccc4c(c3)OCCO4)ccc2OC)cc1 9581839 NKBABSKXOVUDLM-UHFFFAOYSA-N 437.517 4.873 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 10142295 WKBIVKLSHWYQNX-UHFFFAOYSA-N 448.013 4.977 0 40 IJAB Cc1ccc(C)c(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10331134 PSJZLNSCQZCDIG-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB COc1ccc(Cn2nnnc2SCc2csc(-c3ccc(Cl)cc3)n2)cc1 11622479 OTTZDKGNHKCNJG-UHFFFAOYSA-N 429.958 4.799 0 40 IJAB COc1ccccc1-n1c(S[C@H](C)c2nc(C(C)C)no2)nnc1N1CCCCC1 12527624 MHXPKWNUNKYESU-OAHLLOKOSA-N 428.562 4.626 0 40 IJAB O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc(Oc2ccccc2Cl)cc1 12537292 SCKMTQPPZCNDBZ-UHFFFAOYSA-N 437.927 4.599 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1 12753174 AUFLJGZZEOHGNH-TZMCWYRMSA-N 433.624 4.641 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N(C)C[C@@H]1COc2ccccc2O1 12796931 RTBCDLOXEBUOGT-NLFFAJNJSA-N 432.520 4.537 0 40 IJAB CC[C@@H](C)N1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12868655 LYCAFHNRNMDXRL-JTJQLJSMSA-N 435.955 4.651 0 40 IJAB biogenic C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(Br)cc3F)n2)C1 12992932 GKOJTPOVIRBUCF-TXEJJXNPSA-N 426.355 4.775 0 40 IJAB COc1ccc(CCN(C)C(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)cc1OC 13015435 VIUAONOQKJTCTO-UHFFFAOYSA-N 441.597 4.938 0 40 IJAB COc1cccc(-n2c(SCc3ccc(-n4cccn4)cc3)nc3ccccc3c2=O)c1 14644256 QUHPNJFIAALCQP-UHFFFAOYSA-N 440.528 4.872 0 40 IJAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 17968936 ZATFZBIWKRJBFQ-UHFFFAOYSA-N 425.488 4.621 0 40 IJAB Cc1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2F)cc(N(C)C)n1 19240857 CKDDCBVIHWMZGI-HSZRJFAPSA-N 445.542 4.504 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cc(C(C)C)on4)C3)noc2n1 19521986 YUBVBIIFXYGNEM-LBPRGKRZSA-N 436.434 4.935 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)CCCc4ccccn4)CC3)noc2n1 19522045 WNTIUHTYDMCYJS-UHFFFAOYSA-N 446.473 4.928 0 40 IJAB CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@@H]2CC23CCC3)C1 19526157 ICQCHSFTUWVJJB-CUBQBAPOSA-N 445.607 4.568 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)Cc4ccc(N(C)C)cc4)C3)noc2n1 19568702 WWLONFOROLVZJK-INIZCTEOSA-N 446.473 4.565 0 40 IJAB Cc1cc(Cc2ccc(Cl)cc2)cc(C2CCN(C(=O)CCc3nc(C)no3)CC2)n1 19691724 YKQPJRYLBNEOQJ-UHFFFAOYSA-N 438.959 4.664 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(Cc2cc(NC3CCCC3)nc(C)n2)CC1 19758835 CMNJPTGMVMOVIQ-UHFFFAOYSA-N 436.600 4.562 0 40 IJAB COc1cccc(-c2ccc(CN3CCC[C@@H](c4ncc(C(=O)N(C)C)c(C)n4)C3)cc2)c1 19763644 BIBNIHAYXKTKGH-HSZRJFAPSA-N 444.579 4.542 0 40 IJAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccccc4Cl)sc3C)cc21 19796519 QJQIGZZBMUTBJP-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20107399 YJGJEDWRCAFZNT-JOCHJYFZSA-N 442.512 4.731 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1 20152849 JTMANEMARDQGQE-UHFFFAOYSA-N 441.336 4.997 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccccc2Cl)n2c1nc1ccccc12 20675191 VVCSIUAZMRAJHN-VQTJNVASSA-N 425.916 4.605 0 40 IJAB CCOc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1 21100292 WQHXGPJYFIPYII-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2ccc(OC)cc2)cc1OCC 22072053 YISVDRVAJONMJQ-UHFFFAOYSA-N 435.524 4.795 0 40 IJAB CC(=O)Nc1cccc(Nc2nnc(S[C@@H](C)c3nc(-c4ccco4)no3)s2)c1 29750010 PDIHZSHQTBEBII-JTQLQIEISA-N 428.499 4.736 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(Cl)c1)C(c1ccccc1)=N2 35372818 YHBCNTKSACFKMY-UHFFFAOYSA-N 441.000 4.725 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 35897932 UUHHEGJABMVQJV-OQUILHJVSA-N 445.924 4.625 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 36617059 FTRWZONZLWVVCH-MRXNPFEDSA-N 430.508 4.546 0 40 IJAB CCc1ccc(-n2c(C)nc3nc(N4c5ccccc5C[C@@H]4C)[nH]c(=O)c3c2=S)cc1 40386921 XWNULGPDWYQHIE-AWEZNQCLSA-N 429.549 4.792 0 40 IJAB O=C(CCn1cncn1)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 58003712 XSANNKRXINNFFS-QHCPKHFHSA-N 435.531 4.765 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)c3ccccc3-c3ccc(Cn4cccn4)cc3)ccc21 65492516 ZKBCHUKXVOLXJQ-UHFFFAOYSA-N 436.515 4.760 0 40 IJAB Cc1[nH]ncc1CN(C(=O)C(C)(C)c1ccccc1F)C(=O)C(C)(C)c1ccccc1F 69653355 LMINYKPNQPOXFQ-UHFFFAOYSA-N 439.506 4.807 0 40 IJAB COc1ccc(-c2c(C)nn3c4c(cnc23)[C@@H]2CC[C@H](C4)N2Cc2ccccc2)cc1OC 72337355 MXBCXFYGXYXIQK-IRLDBZIGSA-N 440.547 4.984 0 40 IJAB COc1cccc(-c2nc3c(s2)CN(C(=O)CC2CC(C)(C)NC(C)(C)C2)CC3)c1 72392022 BVNMJGXULSZIGV-UHFFFAOYSA-N 427.614 4.650 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108881743 WSSPXDSLJIVZFS-FGPLHTHASA-N 446.926 4.823 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccccc1Cl 138593384 XQKDLZHKDHPHTB-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc(C)cc1C 219125339 COECQJDXVVHXKG-GOTSBHOMSA-N 430.614 4.732 0 40 IJAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223502462 SEXRLXCSLGZDAU-RUZDIDTESA-N 434.511 4.501 0 40 IJAB O=C(COc1ccc(Br)cc1Cl)NCCOc1cccc2ccccc12 223543589 BOFQUQZNTFRDBL-UHFFFAOYSA-N 434.717 4.830 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1 223784142 DNBVLPHDOHDRIM-LJQANCHMSA-N 442.600 4.843 0 40 IJAB CCN(c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 224363589 XDDZBTOVSBAFIA-XMMPIXPASA-N 434.561 4.709 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 224665579 KSBILYFGPGDHPG-QFIPXVFZSA-N 432.967 4.910 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1ccccc1Cl 224670138 NPNVSYTVNCYFKL-UHFFFAOYSA-N 432.973 4.536 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 224778963 VCTYWTFMUPVFQE-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225040222 XJYRIHSOWFHXKL-WOJBJXKFSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225079851 WMASYKRXINOIQG-VQTJNVASSA-N 445.003 4.976 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225457087 WDNARNRGNUNNCQ-SJORKVTESA-N 435.395 4.910 0 40 IJAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225936195 ANZBNDOFZLANCE-UHFFFAOYSA-N 430.364 4.790 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCC[C@H]3C)n2)o1 260712535 IPFBYNDXSKHJQB-QGZVFWFLSA-N 442.633 4.624 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1ccccc1 408551868 MZQPZYFMCUVECD-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(F)c1 408677056 PQRJVEQBIPXOOX-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)C)cc3)C2=O)c1 409161579 VYKBHZRGRHADGV-ODLFYWEKSA-N 442.562 4.871 0 40 IJAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1c(F)cccc1F)C2 643559301 CVCSIVRSIAWGLL-VWLOTQADSA-N 442.506 4.570 0 40 IJAB O=C1C[C@H]2[C@H](CCN2Cc2cccc(C(F)(F)F)c2)N1Cc1ccc(OC(F)F)cc1 1565550936 HRXKIKKNUQOATJ-OALUTQOASA-N 440.412 4.682 0 40 IJAB COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 883808 TYXGMHHKTSJPAN-UHFFFAOYSA-N 447.438 4.680 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(C)c1 897144 DSGWYBZWYKKMQQ-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N2CCOCC2)C1 920980 YVITWFPGYARKRX-QGZVFWFLSA-N 426.582 4.624 0 40 IJAB COc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)cc(OC)c1OC 998067 YEWFELXPMAMJAN-ZDUSSCGKSA-N 447.553 4.716 0 40 IJAB Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)n1 1122391 WWJGDLQISVVNRI-UHFFFAOYSA-N 438.500 4.890 0 40 IJAB in-vitro COc1ccc(S(=O)(=O)Nc2c(C)c(C)cc3c2ncn3Cc2cccc(C)c2)cc1 1388530 WDEGUCRRBWWCIV-UHFFFAOYSA-N 435.549 4.819 0 40 IJAB O=C1CCCc2c1cc(C(=O)Nc1ccccc1Cl)c(=O)n2-c1ccc(Cl)cc1 1423833 QUKPYWWSTBZKGC-UHFFFAOYSA-N 427.287 4.916 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OC)c2)cc1 2155317 GUBSCACWBQZAEU-DEOSSOPVSA-N 441.483 4.598 0 40 IJAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C)c(C)c2)cc1 2420464 LVHWBOLBTGOILQ-UHFFFAOYSA-N 444.531 4.785 0 40 IJAB CC(C)N(c1ccccc1)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 3350541 CYPIDVAXBURASB-UHFFFAOYSA-N 437.565 4.736 0 40 IJAB CCOCc1c(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)oc2ccccc12 3433672 GBYCNCLHESQRTI-UHFFFAOYSA-N 434.473 4.549 0 40 IJAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1C 3635635 QNQQYELWDXPUSO-UHFFFAOYSA-N 431.517 4.905 0 40 IJAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)Nc1ccccc1)OCO3 6446673 XUKPASCJNPBZNQ-UHFFFAOYSA-N 449.557 4.718 0 40 IJAB Cc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3 8599324 KJQMWICIMYTVMN-UHFFFAOYSA-N 428.561 4.998 0 40 IJAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@@H](c3ccccc3)[C@H]12 8735696 WZXSHYSANSVRRC-KFWWJZLASA-N 446.347 4.713 0 40 IJAB O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c1 8868061 RVOGIHDWXHIJKV-UHFFFAOYSA-N 438.593 4.824 0 40 IJAB COc1ccc(CN(Cc2ccco2)C(=O)COc2ccc(Br)cc2)cc1 8917347 RYGIBQSZWPOHJF-UHFFFAOYSA-N 430.298 4.659 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 9086488 ODXVKKQVMLEEIM-UHFFFAOYSA-N 438.896 4.679 0 40 IJAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9293673 SWSUHBBWVUFAQU-GOTSBHOMSA-N 443.894 4.548 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1 9477916 HYRDYHITNSAWEW-UHFFFAOYSA-N 442.899 4.615 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC)on2)sc2c1CCCC2 9597842 HUVWXWIVBGYGTG-UHFFFAOYSA-N 426.494 4.720 0 40 IJAB Cc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(Br)c1 9632160 DIWZSGMOYGHHPS-UHFFFAOYSA-N 448.320 4.768 0 40 IJAB COc1ccc(C)cc1-n1nnnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9664628 YXLYGWSJNYWCGK-NRFANRHFSA-N 449.511 4.591 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(Cl)c(Cl)c4)c3)nn12 10010217 SIIUUQJNEJXGID-UHFFFAOYSA-N 448.335 4.983 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)c(OC)c1 10027628 CHNCVMBNPRGURH-QHCPKHFHSA-N 436.508 4.865 0 40 IJAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1 10060074 RTIZBTYJEWGRPE-UHFFFAOYSA-N 433.537 4.918 0 40 IJAB COc1ccc(COC[C@@H](O)Cn2c([C@H](C)Oc3ccccc3)nc3ccccc32)cc1 12506870 PPKDLALMYMYESJ-FPOVZHCZSA-N 432.520 4.763 0 40 IJAB O=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1cc(Cl)ccc1Cl 12631471 PCJZRVGUUCSNBO-UHFFFAOYSA-N 437.352 4.779 0 40 IJAB COc1ccc(CC(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)c(OC)c1OC 12759263 SBVZYYZZBPQGFO-MSQOXCFKSA-N 443.543 4.668 0 40 IJAB C[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccc(Cl)cc1Cl 12996375 HNWLPAAWMZPJBM-SNVBAGLBSA-N 436.364 4.590 0 40 IJAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 13069374 ZXJILLBLYLEDEU-QGZVFWFLSA-N 444.000 4.913 0 40 IJAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccccc2)c1 13502273 ZNABVJNXDSAIJG-RUZDIDTESA-N 443.547 4.927 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2Cc2ccco2)c1 13564811 REZQMEQNFBMSOX-UHFFFAOYSA-N 439.562 4.755 0 40 IJAB COc1ccc(-c2csc3c2NC(=O)C[C@H]3c2cc(OC)c(O)c(OC)c2)cc1OC 15106979 SROAPTQWFJCOMA-AWEZNQCLSA-N 441.505 4.629 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc2c1CCCC2 15946865 HYFCDDFKXQPUPS-UHFFFAOYSA-N 441.597 4.558 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1 17095665 CNIOHHHTINVTJD-UHFFFAOYSA-N 427.976 4.948 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccsc1NC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O 17098234 VZFXWLCPZKYMQK-UADMCSNRSA-N 432.929 4.729 0 40 IJAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(=O)CC)cc1 17103207 WEHWCFWFNUAOMN-UHFFFAOYSA-N 439.364 4.988 0 40 IJAB O=C(CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1)C(F)(F)F 18054950 VGSSUGVTWKIAMW-UHFFFAOYSA-N 439.362 4.701 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)CCC3CCCC3)C2)nc2c1CC(=O)N2Cc1ccccc1 19744467 TVMSAKHLDMGXDH-JOCHJYFZSA-N 446.595 4.551 0 40 IJAB Cc1ncc(C(=O)NCc2ccccc2)c([C@@H]2CCCN2Cc2ccnc3ccccc23)n1 19766695 HGVCMMZACGAFPW-VWLOTQADSA-N 437.547 4.600 0 40 IJAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19924405 FUQGCEZKCZGLMB-UHFFFAOYSA-N 444.959 4.575 0 40 IJAB CCOC(=O)CSc1nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2s1 20895270 RQWIWPSNOGGWHQ-UHFFFAOYSA-N 436.942 4.622 0 40 IJAB COc1ccc(C(=O)N2CCN(C(=O)c3oc4c(ccc5ccccc54)c3C)CC2)cc1 23100145 SKTYPVWBKUGTAC-UHFFFAOYSA-N 428.488 4.501 0 40 IJAB O=C(NCc1ccccc1)C1CCN(Cc2nc(-c3ccccc3)c3ccccc3n2)CC1 24716045 CKDFURIURNGDQR-UHFFFAOYSA-N 436.559 4.825 0 40 IJAB C[C@H]1CN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C[C@H](C)O1 25778200 PIZLIVGAKPADGT-HOTGVXAUSA-N 433.537 4.549 0 40 IJAB O=C(CSc1nnc(-n2cccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 28534725 ITIDISISQFTXPJ-UHFFFAOYSA-N 445.882 4.720 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 30752809 CSXHLOPOLUKPID-INIZCTEOSA-N 428.941 4.940 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 30939643 DKCLYHLKTCFAGC-LJQANCHMSA-N 427.976 4.721 0 40 IJAB CC(C)(C)c1nc2cc(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)ccc2[nH]1 32826900 MOSXBNOADPVZED-UHFFFAOYSA-N 425.489 4.780 0 40 IJAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(SCc2cccnc2)cc1 32857488 GYVPFWGCMSQHBL-UHFFFAOYSA-N 435.593 4.645 0 40 IJAB CC[C@H](C)c1ccccc1OCCOc1ccc(/C=C2/SC(=N)NC2=O)cc1OC 33417786 GQLAIWGBYIDKMN-HBBMIWKISA-N 426.538 4.805 0 40 IJAB CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 43741328 XDBHFLWZLDVQGE-WVTMANGGSA-N 429.564 4.775 0 40 IJAB O=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)NCCC(c1ccccc1)c1ccccc1 49026292 XZNFVJPYJZPIGZ-UHFFFAOYSA-N 449.501 4.545 0 40 IJAB CC(C)Sc1ccc(CC(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 49523047 VFXIELFMJZUHAB-UHFFFAOYSA-N 426.582 4.757 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)cc1C 57428421 HPJOOVCCODVYKG-UHFFFAOYSA-N 427.595 4.605 0 40 IJAB COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)CCn1c(=O)oc2ccccc21 58156861 ARXYHOGOJGKSTL-FQEVSTJZSA-N 444.531 4.653 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2cc(C)[nH]c2c1=O 67238316 RVQAJFQGKULOLP-UHFFFAOYSA-N 438.475 4.583 0 40 IJAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4cccc(Cl)c4)ccn3n2)cc1 67260991 JUSJMFVHZDTEKD-UHFFFAOYSA-N 448.954 4.646 0 40 IJAB C[C@@H](c1cccc(F)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1 95456930 APPRRWYANFWVSD-HNNXBMFYSA-N 431.437 4.580 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H](C)c1ccc(C)cc1 219478088 SFOQCVQFVXLUQP-GOSISDBHSA-N 434.561 4.611 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 222608250 ZNEYPFLTLKVBRN-QFIPXVFZSA-N 430.589 4.948 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 223135787 SPQANVWOEOYEAY-IRXDYDNUSA-N 434.552 4.530 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223312865 GQUWIRXFZIAMLQ-HXUWFJFHSA-N 437.367 4.542 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 223959669 LYQIAMCHAKZNAV-MOPGFXCFSA-N 428.970 4.932 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224236105 RTWCKCUISJHVJY-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 224243443 NPFTYLJAWAWWEZ-GYZZIOIESA-N 430.504 4.778 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NC3CCCCCC3)c2)cc1 224342176 MBSBRJSDOHKINX-UHFFFAOYSA-N 434.989 4.926 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 224611931 BYVLPPVNAZPEMY-XZOQPEGZSA-N 430.508 4.894 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225279229 JOUFOFUBLNKAHG-NRFANRHFSA-N 434.552 4.532 0 40 IJAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Cl)s1)Nc1ccccc1 225521037 PKBUTRFHABKWKF-UXHICEINSA-N 442.997 4.798 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1 225832466 WJPHRQORCNPIBY-UHFFFAOYSA-N 426.476 4.933 0 40 IJAB CN(c1ccc(CC(=O)Nc2ccc(Cl)cc2Cl)cc1)S(=O)(=O)c1ccccc1 225980994 GFKAURBFPBIUJM-UHFFFAOYSA-N 449.359 5.000 0 40 IJAB COc1cccc2[nH]c(C(=O)N3CCO[C@@H](c4cccc(-c5c(F)cccc5F)n4)C3)cc12 257315285 VARDXUBAXAIQAY-HSZRJFAPSA-N 449.457 4.730 0 40 IJAB O=C(CSCc1ccccc1Br)N1CCN(C/C=C/c2ccccc2)CC1 408563507 NTCZLKZNTJIALK-RMKNXTFCSA-N 445.426 4.540 0 40 IJAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc2ccccc2c1 408700401 FMIZTSSFOVPEBK-UHFFFAOYSA-N 438.549 4.521 0 40 IJAB CCc1ccccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409054386 JIBZAIHRCZTWHC-UHFFFAOYSA-N 440.540 4.526 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 409176494 PDVIWDKXCIAREA-UHFFFAOYSA-N 427.840 4.607 0 40 IJAB CC[C@@H]1CCC2=NN(C(=O)CSCc3ccccc3Cl)[C@@](O)(C(F)(F)F)[C@H]2C1 409178759 OHPVHXMDCBHDOW-IAISJRAMSA-N 434.911 4.849 0 40 IJAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 409330193 KLBMEAWUGYLWIO-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 524300840 OFQUHEJJHXHSGS-UHFFFAOYSA-N 439.924 4.848 0 40 IJAB CCCOc1cc(S(=O)(=O)Oc2cccc3ccc(C)nc23)ccc1Br 1775976588 BUIMJGZJLVUBIS-UHFFFAOYSA-N 436.327 4.862 0 40 IJAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 885261 NKIJQFYZRNLVTB-UHFFFAOYSA-N 449.576 4.765 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(C)cc(C)c2)cc1 2428474 VQKSCZGOSVSYHL-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)NCc3ccc(F)cc3)c3ccccc3n2)cc1 2629836 UUUPWRHNKYNQON-UHFFFAOYSA-N 444.462 4.523 0 40 IJAB Cc1sc2nc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)[nH]c(=O)c2c1C 2640011 NUKPGBNJWBNKEA-UHFFFAOYSA-N 449.561 4.794 0 40 IJAB O=c1c2c(nc(SCc3ccccc3)n1-c1ccc(Br)cc1)CCS2 2720040 QDEALFNQZGYCEW-UHFFFAOYSA-N 431.380 4.936 0 40 IJAB FC(F)(F)c1ccccc1NC(=S)NNC(=S)Nc1ccccc1C(F)(F)F 3272584 IOBHDZXKSKNKEX-UHFFFAOYSA-N 438.422 4.912 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21 8685118 NNRMNROCGLUOBU-SFHVURJKSA-N 438.597 4.648 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1 9067452 DLEFUSYTTYMGAS-UHFFFAOYSA-N 433.474 4.611 0 40 IJAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc2c(cc1Br)OCO2 9191942 RJACWYBNRGNIOK-DXNYSGJVSA-N 441.064 4.829 0 40 IJAB CCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)c1 9409073 OGAAEQJQYIGJPC-XMMPIXPASA-N 435.524 4.543 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 9497740 CIDLSLCXBLCMTQ-CYBMUJFWSA-N 428.945 4.926 0 40 IJAB CCCCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1 9568888 JPQMJWSKWZPXIK-UHFFFAOYSA-N 438.528 4.748 0 40 IJAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)Nc1ccccc1N1CCCC1 9754762 GOIBUXOEPUGVDY-UHFFFAOYSA-N 429.546 4.752 0 40 IJAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)COc1ccc(C)cc1 9892166 OHBHMGNIARUZOU-UHFFFAOYSA-N 447.516 4.704 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccccc2)cc1 10007615 HNORDEWOPCVICX-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)Cc3ccc(F)cc3)nc12 10186773 AHRAARWJICQILG-UHFFFAOYSA-N 437.496 4.624 0 40 IJAB CCc1ccc2c(c1)[C@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccc(F)cc4)=NN31)C(=O)N2 12130233 STOVDFZFUJDFKB-GJZUVCINSA-N 443.478 4.745 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C(=O)c2ccccc2)CC1 12385150 IWHOFZGJCDVMOY-UHFFFAOYSA-N 425.488 4.986 0 40 IJAB COc1c2c(cc3c1[C@H]([C@@H]1c4ccccc4-c4ccc(C(C)=O)cc41)N(C)CC3)OCO2 12660620 LQTAEKCRFQHJPA-JWQCQUIFSA-N 427.500 4.968 0 40 IJAB biogenic CCc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3cc(Cl)ccc3OC)cs2)cc1 12790249 SHMMZYAPZURRNQ-UHFFFAOYSA-N 443.956 4.745 0 40 IJAB O=C(Cc1csc(-c2ccsc2)n1)Nc1ccc(I)cc1 12791590 PFBAHSRUXVZBIO-UHFFFAOYSA-N 426.304 4.657 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1ccccc1Cl 12870838 LPWLNOVMQANAGO-KRWDZBQOSA-N 449.001 4.946 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(C)Cc1ccccc1N1CCOCC1 13117081 UIXIDZWOXQOVCY-NRFANRHFSA-N 445.563 4.775 0 40 IJAB COc1ccc2c(COC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc(=O)oc2c1 13141997 NQDTWWHNUZWBMI-UHFFFAOYSA-N 446.484 4.867 0 40 IJAB COc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C)nnc2-c2cccnc2)c1 13513253 CSUZPHOYFZKTCQ-QGZVFWFLSA-N 445.548 4.766 0 40 IJAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1nc2ccccc2nc1N1CCCC1 14802332 GYZRFICNIGKAAH-UHFFFAOYSA-N 431.471 4.595 0 40 IJAB Cc1sc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)nc1-c1ccc(F)c(F)c1 14849514 DDBYUSWCAODIGN-HNNXBMFYSA-N 427.476 4.926 0 40 IJAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](C)[C@H]21 15708936 MHAVLKSSCXCOPS-QUBNWVMOSA-N 446.519 4.927 0 40 IJAB biogenic,in-vitro CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)nn2)CC1 15882214 GOZXSBCVNKDLFV-UHFFFAOYSA-N 442.972 4.834 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1COC(=O)c1nnn(-c2cccc(F)c2)c1C 16844390 MSOKGSRMRPVKCR-UHFFFAOYSA-N 426.835 4.689 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@@H]3CCCN(C(=O)c4ccccc4)C3)cc(C(F)(F)F)c12 19742323 YGHOKHBUUKANMD-OAHLLOKOSA-N 431.462 4.817 0 40 IJAB CCc1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(CC)S2(=O)=O)cc1 20063517 CMZDCYUNHDPCTQ-UHFFFAOYSA-N 432.545 4.817 0 40 IJAB CN(C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)C1CCCC1 20491651 HDAZZQXOZFQFIZ-UHFFFAOYSA-N 441.380 4.590 0 40 IJAB O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(Cc1ccc(-c3ccn[nH]3)o1)CC2 20907510 MGERJMJFRIPPOA-UHFFFAOYSA-N 430.483 4.548 0 40 IJAB COc1cccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(Cl)cc4)c(=O)c3c2)c1OC 22500079 CUZXGPGXQHURHE-UHFFFAOYSA-N 449.894 4.617 0 40 IJAB COc1cc(/C=C/C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc(OC)c1 26881320 LSUPRYPVKHXKLD-JXMROGBWSA-N 439.899 4.612 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCCN(Cc3cccs3)CC2)c1)C1CCCCC1 28037255 UNACADSXZMPSOJ-UHFFFAOYSA-N 425.598 4.615 0 40 IJAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc21 28206600 MHGWJQKZPQTNKD-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB C[C@H](c1cc2ccccc2o1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 30005720 JGGBCVUNYOKBQR-JLTOFOAXSA-N 445.441 4.732 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 30853342 CHXUCQVMCFZWGC-IBGZPJMESA-N 440.540 4.515 0 40 IJAB CC(C)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2)c2cccc(Cl)c21 32101538 ZWUCWMNBYKSNOT-HSZRJFAPSA-N 438.890 4.945 0 40 IJAB CN(CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O)C(c1ccccc1)c1ccccc1 32899408 KZDBSKYEORNSJX-MUUNZHRXSA-N 439.559 4.621 0 40 IJAB C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccc(F)cc2)o1)c1ccccc1Cl 32945469 YWFSSWKMZRUIDT-STQMWFEESA-N 435.908 4.972 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)c1 33087542 CKEQUWPFICJSGH-UHFFFAOYSA-N 438.553 4.727 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 33387101 FBLDIXLUNIBPOP-UHFFFAOYSA-N 427.309 4.607 0 40 IJAB Cc1sc2nc(CN3CCOCC3)nc(Oc3cccc4c3OC(C)(C)C4)c2c1C 33436231 YWEDXTYWZXDFRR-UHFFFAOYSA-N 425.554 4.646 0 40 IJAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35271068 PHVHCRSIPHSOLG-ZHACJKMWSA-N 425.897 4.712 0 40 IJAB CC(C)[C@@H](C(=O)Nc1ccc(NC(=O)c2ccco2)cc1)n1cnc2cc(F)c(F)cc21 58208566 YHSUADJZKBHPEV-NRFANRHFSA-N 438.434 4.996 0 40 IJAB O=c1c(Cl)c(N2CCC[C@@H]2c2cccc(F)c2)cnn1-c1ccc(C(F)(F)F)cn1 58402351 IUZQNVFAQVSTOD-OAHLLOKOSA-N 438.812 4.780 0 40 IJAB COc1cccc(-c2csc3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c(=O)n23)c1 64787941 OUWMCJLZFUQQRR-UHFFFAOYSA-N 445.422 4.703 0 40 IJAB CC(C)(C)OC(=O)Nc1cccc(CNc2ccccc2CN2CCC(CO)CC2)c1 89694240 OOYWXSOCFDVXRS-UHFFFAOYSA-N 425.573 4.850 0 40 IJAB Cc1ccc(C(=O)[C@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100394753 YUGKDERICMXFTB-VRIJCTRHSA-N 435.907 4.610 0 40 IJAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 101178747 GHKRNQYQZXZPOV-SDHSZQHLSA-N 442.515 4.917 0 40 IJAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(Br)cc1 102187804 XCIZCCCCQCZQMG-NYYJTOMGSA-N 426.738 4.509 0 40 IJAB CCOC(=O)c1cccc(N2CC(O)=C(c3nc(-c4ccc(OC)cc4)cs3)C2=N)c1 102725463 BZCDSVDAJOUJRH-UHFFFAOYSA-N 435.505 4.762 0 40 IJAB Cn1/c(=N\C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)sc2ccccc21 104992474 TYQRHXIEYDVOEM-WGULBIPPSA-N 449.963 4.882 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 113940115 SBZAVSCPAKPAAO-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 118915630 YHGXHXTZNBXLKF-ADWGEDCSSA-N 430.629 4.877 0 40 IJAB in-vitro CCc1ccc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 220684587 RTNDYKQPEWXTPX-QGZVFWFLSA-N 429.369 4.739 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 222802920 OFZMHAGPNCITLY-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223118892 MNZOUWMGDMAIJB-LJQANCHMSA-N 445.003 4.874 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](CC)c3ccc4c(c3)CCCC4)ccc21 223145808 MYRIBCZLMRGVBU-FQEVSTJZSA-N 444.622 4.781 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223194500 GECWIWKXTKDMDU-GOSISDBHSA-N 427.759 4.743 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C1CCCCC1 223222336 MYURDWLKHCOWMZ-ZEQRLZLVSA-N 439.673 4.929 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4cccc(Cl)c4C)ccc32)cc1 223375490 SHOQKDHMQAEKQJ-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223548533 NMJHUJCXRTZXFS-OAQYLSRUSA-N 438.612 4.739 0 40 IJAB COc1cccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)c1 224316151 LGVKMWFTJJFPTR-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 224397028 WBJHRPWXXPQPFB-QHCPKHFHSA-N 440.559 4.688 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225097043 GQOBKKMQLSJXEF-VWLOTQADSA-N 436.596 4.939 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)c1 225624721 CPTDPYXVWLSRNU-ZEQRLZLVSA-N 447.608 4.645 0 40 IJAB CCN(CC)C(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 225854693 RUNNRPCYAGOSMK-UHFFFAOYSA-N 430.595 4.907 0 40 IJAB CN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257290828 QEMMEUVARAHIIM-UHFFFAOYSA-N 426.576 4.536 0 40 IJAB O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@@H](Cc2ccc3[nH]ncc3c2)C1 257312709 UPFROPDEPXBEJX-FQEVSTJZSA-N 426.520 4.638 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(Cl)c1 408562106 XVWRFMBVPOPNDZ-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c(C)c1 408701843 GZCDOCQUXROFSX-UHFFFAOYSA-N 434.989 4.938 0 40 IJAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OCC)c2)NC1=S 409085087 YSMZCLNSZTYPSI-WQRHYEAKSA-N 448.947 4.924 0 40 IJAB O=C1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)S1 409132595 KFOHDEKYMPRUME-IDUWFGFVSA-N 431.286 4.915 0 40 IJAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 409157854 WOCYZCWPMMVSSS-ODLFYWEKSA-N 428.485 4.536 0 40 IJAB CC(C)CNC(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1 409201452 NATWFKQNTMSHBI-UHFFFAOYSA-N 428.989 4.570 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 409201933 OTPPTDLULMNJNS-RVZJCZPVSA-N 443.496 4.783 0 40 IJAB COCCOc1ccc(NC(=O)Nc2ccc(OCCOC)c(Cl)c2)cc1Cl 511810840 WLJJQBCUHXXAQF-UHFFFAOYSA-N 429.300 4.688 0 40 IJAB COc1ccc2c(CN3CCO[C@H](c4cccc(Nc5ncc(C)s5)n4)C3)cn(C)c2c1 2037834589 SVZMIKXCPJPJGW-QFIPXVFZSA-N 449.580 4.664 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1 686817 LQDCDEBFSZDHCJ-UHFFFAOYSA-N 438.549 4.663 0 40 IJAB Cc1cc(C)nc(SCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)n1 925116 YQJOIPYWKXUABV-UHFFFAOYSA-N 447.589 4.941 0 40 IJAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(F)c(Cl)c4)ncnc32)cc1 2443884 PPMQXDSWJJSKQW-UHFFFAOYSA-N 427.892 4.647 0 40 IJAB Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1 3011219 MZDHYSBWENJSLQ-KXBFYZLASA-N 444.413 4.833 0 40 IJAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(C)cc1 3146453 JNOJYNZOAXUEMN-VGOFRKELSA-N 433.508 4.624 0 40 IJAB O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc2c(c1)CCC2 3365530 PUHNMRGWSYJRIN-UHFFFAOYSA-N 443.528 4.885 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2 3368980 RGLOQDFUVMSPNB-UHFFFAOYSA-N 445.519 4.744 0 40 IJAB aggregator O=C(CN1CCCCC1)c1ccc(CCc2ccc(C(=O)CN3CCCCC3)cc2)cc1 4808243 VUTCSSGRKAOLAL-UHFFFAOYSA-N 432.608 4.809 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)c1 5946312 QINUGEFTXWVKOD-UHFFFAOYSA-N 425.598 4.978 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N(CC)CC)cc21 9119067 QVWKOSGSMMBVCZ-UHFFFAOYSA-N 430.545 4.538 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239296 ZKFRGWGNDACESA-ROUUACIJSA-N 447.486 4.566 0 40 IJAB O=C(Nc1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9368499 UXJGMIWXBYEEAI-UHFFFAOYSA-N 442.540 4.839 0 40 IJAB C[C@H](NC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl)C1CC1 9377278 LMPHYCAEINSMFY-NSHDSACASA-N 446.878 4.688 0 40 IJAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1SC[C@H]1CCCO1 9513992 SGUDLOJWMIVWCL-OAQYLSRUSA-N 438.593 4.514 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 9544755 STKCWMXTYKUZLH-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N2 9569602 DTEWWOHODGGSKI-GOSISDBHSA-N 427.570 4.790 0 40 IJAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)ccc1OC 9645806 XCUYOUVCRYPKJI-UHFFFAOYSA-N 437.926 4.665 0 40 IJAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccccc1Oc1ccccc1 9664020 KAIQPLHBMYDEBX-UHFFFAOYSA-N 431.521 4.802 0 40 IJAB COc1ccc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1 9684318 QWVRLUXPICLYMA-UHFFFAOYSA-N 425.491 4.890 0 40 IJAB O=C(CSc1nnc(-c2cccs2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 9864490 OZVVQZRVFXHLRK-ZDUSSCGKSA-N 442.591 4.906 0 40 IJAB C[C@@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccc(F)c(Cl)c1 10135208 FSRCVSXBQSZUNO-SECBINFHSA-N 437.949 4.775 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1cccnc1)CC2 11695812 VMNVUAJKRJBMOR-UHFFFAOYSA-N 442.302 4.609 0 40 IJAB COc1ccc(NC(=O)C2CCC(Cn3cnc4ccccc4c3=O)CC2)cc1Cl 11867227 XQVMXHXLRKLALN-UHFFFAOYSA-N 425.916 4.504 0 40 IJAB COc1cc(C(=O)Nc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc(OC)c1OC 12407731 OQOUHSVGOZYETB-UHFFFAOYSA-N 431.444 4.942 0 40 IJAB biogenic O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 12499954 GMUXPDIVGTVCHI-UHFFFAOYSA-N 432.033 4.834 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](N[C@H](C)c1ccc(-n2cncn2)cc1)c1ccccc1 12750458 MZCHJNXYJNUAFQ-KBMIEXCESA-N 441.535 4.697 0 40 IJAB COC(=O)c1cc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)ccc1Cl 12986255 AWJDBTNDACZZTG-UHFFFAOYSA-N 441.768 4.723 0 40 IJAB CCCc1noc([C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2OCC)n1 13008928 PESOPNOASZLGRQ-OAHLLOKOSA-N 436.537 4.973 0 40 IJAB CC(C)Cn1c(=O)n(C)c(=O)c2cc(-c3nc4ccccc4s3)c(-c3ccccc3)nc21 13131917 MJEOWOPRGFCERZ-UHFFFAOYSA-N 442.544 4.695 0 40 IJAB O=C1C[C@@H](NCCc2c[nH]c3ccccc23)C(=O)N1c1ccccc1Sc1ccccc1 14671964 XCWXYYRCULNXPQ-JOCHJYFZSA-N 441.556 4.783 0 40 IJAB COc1ccc(NC(=O)c2ccoc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 16226337 MNIVPCOFBCYIPT-UHFFFAOYSA-N 441.292 4.648 0 40 IJAB CC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C 16741486 SUHFVXFJDANRMY-IBGZPJMESA-N 448.475 4.958 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2ccc(OC)cc2)oc1NCc1ccc(OC)cc1 16750234 SLWVZZJYYRVJMT-UHFFFAOYSA-N 446.440 4.862 0 40 IJAB CCCCn1c(SCc2nc(-c3ccc(OCC)cc3)no2)nc2ccsc2c1=O 16845763 VIEPJBDIIPLWHI-UHFFFAOYSA-N 442.566 4.999 0 40 IJAB COc1ccc2c(c1)OC1(CCN(C[C@H](O)c3ccc(-c4ccccc4)cc3)CC1)C[C@H]2O 19563051 KWJNFTLACQOOPU-FTJBHMTQSA-N 445.559 4.746 0 40 IJAB COc1cccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)c1 19694420 CMODGWXPJAMLOT-QFIPXVFZSA-N 434.515 4.725 0 40 IJAB Cc1nc(CN(C)Cc2ccccc2OC(C)C)nc2c1CCC(=O)N2Cc1ccccc1 19698605 MFIRJPDLHOPZQJ-UHFFFAOYSA-N 444.579 4.684 0 40 IJAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 19931798 SJKRCIIDDPAZTR-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20108741 SHFRWIPJCMSTCI-JOCHJYFZSA-N 440.952 4.948 0 40 IJAB CCOc1ccc(NC(=O)c2nnc3c(-c4ccc(Cl)cc4)c(CC)nn3c2C)cc1 20633826 GDHZLVGRNGPICK-UHFFFAOYSA-N 435.915 4.967 0 40 IJAB CSc1cccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)c1 21099994 OJISWJOKVCQUGC-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1cccc(F)c1 21576853 PHRHIRCUDDNAOW-UHFFFAOYSA-N 443.478 4.787 0 40 IJAB CSCC[C@@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1nc2ccccc2s1 23935476 LBAPTWGXEMHSBE-QAPCUYQASA-N 443.619 4.710 0 40 IJAB CC(C)c1ccc([C@]2(C)NC(=O)N(CN3CCC[C@@H]3c3nc4ccccc4s3)C2=O)cc1 23955597 MFIAJOLUGWMDTA-NLFFAJNJSA-N 448.592 4.981 0 40 IJAB COc1cc(CNC[C@@H](c2ccccc2Cl)N2CCCC2)cc(OC)c1OC(F)F 25358446 MAVIJJHEQMTSEA-SFHVURJKSA-N 440.918 4.885 0 40 IJAB CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)cc1 27019179 OQMDWVCSIPWKKY-VHXPQNKSSA-N 435.574 4.689 0 40 IJAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)c3csc(-c4cc5ccccc5[nH]4)n3)nc21 36708162 QUYNEIMXRYYDOF-GFCCVEGCSA-N 438.534 4.593 0 40 IJAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 38654113 SBYFYZSTDBCYIS-UHFFFAOYSA-N 442.972 4.786 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccsc3c2=O)c1 57487431 PBXXRPKNLQCULC-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1cc(F)ccc1-n1c(SCC(=O)N(C)C2CCCCC2)nc2ccsc2c1=O 57488858 XWBYHOYQXKRLOC-UHFFFAOYSA-N 445.585 4.778 0 40 IJAB O=C(N[C@@H](c1ccc2c(c1)OCCO2)C1CC1)N1CCC(CCc2ccc(O)cc2)CC1 58171495 YLHXZHKPEQAOPP-RUZDIDTESA-N 436.552 4.669 0 40 IJAB CCO[C@@H](C)c1noc(CN2CCC[C@@H]2c2nc(-c3ccccc3C(F)(F)F)c[nH]2)n1 72308671 RVKRKRSPEZAAIH-SUMWQHHRSA-N 435.450 4.913 0 40 IJAB COc1ccc(CS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(Br)c1OC 95364803 KKGDFVQYOBNSLI-UHFFFAOYSA-N 441.387 4.982 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@H]1C(=O)Nc2c(Cl)cccc21 101625643 CAOGRFFEHDYBJY-KRWDZBQOSA-N 428.847 4.662 0 40 IJAB COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102186113 ICYDCUUFBAPBHR-USJZOSNVSA-N 427.522 4.504 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 222701320 JHMKMCMFQVPOAR-GOSISDBHSA-N 430.976 4.668 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 222997156 SXWDZKVEEZLUIT-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 223081796 CJCWANUQACQJOF-QGZVFWFLSA-N 432.495 4.918 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223867574 HGROCIHDLFBSKP-GOSISDBHSA-N 428.573 4.702 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3F)c(Cl)c2)cc1 224093437 PQFQQKDHVFJPQK-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224111847 BPQFBPCKNKXOKQ-KRWDZBQOSA-N 430.951 4.540 0 40 IJAB CCN1CCN(C(=O)c2ccc(OC)c(COc3ccc(-c4ccccc4)cc3)c2)CC1 224222905 MVSFTZDGSNUWSW-UHFFFAOYSA-N 430.548 4.719 0 40 IJAB CN(c1cccc(C(=O)NCCCc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1 224272525 ACCCZYAECAWPES-UHFFFAOYSA-N 442.968 4.528 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 224296507 RUEDFILWMGDBJF-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224554900 ORFYRTNSPGCKDA-CQSZACIVSA-N 448.903 4.686 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 224615344 WKRLNLQLDSNDDX-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 224896724 UVVGQXIIIXCJRL-HNNXBMFYSA-N 425.916 4.695 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 224957425 YXTFAQMSLWXTLX-UHFFFAOYSA-N 435.549 4.730 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)c1 225477786 ZBQIFPUSTPUKOW-NRFANRHFSA-N 426.626 4.787 0 40 IJAB O=C(CCc1nc(-c2cccnc2)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 225835457 VFUKJDZFUSZTNF-UHFFFAOYSA-N 430.308 4.741 0 40 IJAB CCc1ccccc1-c1nc(SCC(=O)Nc2ccc(Br)cc2)n(C)n1 226822700 BOYLIPHVJXBIOQ-UHFFFAOYSA-N 431.359 4.538 0 40 IJAB COc1ccc(-c2cccc([C@@H]3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)n2)cc1 257297613 RICJMDSDMSOOQK-SANMLTNESA-N 441.531 4.771 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1Cl 408667762 KOPFFONONZOZNK-UHFFFAOYSA-N 436.939 4.833 0 40 IJAB NC(=O)/C=C\c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1 409416129 APQYSPZGTGIJDV-WAYWQWQTSA-N 445.538 4.943 0 40 IJAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 651762 OVLDMWSFXNMVLH-DLBZAZTESA-N 443.521 4.596 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c1 1003193 LPOREWYGRZVXOP-UHFFFAOYSA-N 435.434 4.853 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1018717 RFSYFPVBKHLXNY-QHCPKHFHSA-N 436.533 4.552 0 40 IJAB aggregator O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccccn1)c1cccnc1 1339089 WECLIVXYXIBEKN-QHCPKHFHSA-N 448.954 4.967 0 40 IJAB CC(C)Oc1ccc(-c2csc3ncn(CC(=O)OC4CCCCC4)c(=O)c23)cc1 1784768 AHMISYXAGPWWOS-UHFFFAOYSA-N 426.538 4.788 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 2181668 SJZLMQPIKMWBGS-UHFFFAOYSA-N 442.471 4.696 0 40 IJAB CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2370804 IPQYXGLAOLXEOI-LLVKDONJSA-N 428.323 4.991 0 40 IJAB CC[C@@H](Sc1nc(Nc2ccc(F)cc2)c2ccccc2n1)C(=O)NCCCOC 2948858 JXTAWCXSQYJVMR-LJQANCHMSA-N 428.533 4.536 0 40 IJAB CCCCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 3224611 NDXZXMINIGOMRS-UHFFFAOYSA-N 439.313 4.875 0 40 IJAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 6232791 BHBACSUYJATBQB-OLJONYEBSA-N 443.886 4.609 0 40 IJAB COc1ccc([C@H](CNC(=O)Cc2c(C)nc3ccccc3c2C)N2CCCCC2)cc1 8343631 NALJIJJIKAZVCT-SANMLTNESA-N 431.580 4.746 0 40 IJAB C[C@@H](Sc1c(Cl)cccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 8723999 FDBQSFAQDVCIIC-MRVPVSSYSA-N 437.270 4.646 0 40 IJAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccccc1Br 9095707 BTVIZSOVOKPQEH-UHFFFAOYSA-N 447.716 4.972 0 40 IJAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238293 VQQKSLZENUGXGR-YADHBBJMSA-N 441.560 4.905 0 40 IJAB CCCC1=C(C(=O)OCC)S[C@@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2)N1C 9430987 OWJWBECETMSCTE-LJQANCHMSA-N 439.990 4.660 0 40 IJAB Cc1ccc2nc3c(cc(C(=O)Nc4cccc(Cl)c4)n3Cc3ccccc3)c(=O)n2c1 9449369 PMRAAINEUGTIEG-UHFFFAOYSA-N 442.906 4.912 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(OC(F)(F)F)cc1 9495908 VGAQIJATOLXAOC-UHFFFAOYSA-N 440.472 4.971 0 40 IJAB COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)NCc2ccco2)cc1 9674131 JFCWVLOYQOTILG-UHFFFAOYSA-N 437.496 4.893 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 9724038 WHEBHBIJZYDWRY-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 9730012 WOMVHMNYPFIZFI-HNNXBMFYSA-N 437.544 4.794 0 40 IJAB COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(CSc2ccc(F)cc2)cc1=O 9816099 MUSSSUAGYSOJPV-UHFFFAOYSA-N 446.931 4.889 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1 9872186 KQALZSACMMWMEK-NRFANRHFSA-N 434.492 4.835 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2C)cc1 10329306 LLNBOBRYLOKQRV-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CC(=O)c1ccc(OC[C@@H](O)Cn2c([C@H](C)Oc3ccccc3)nc3ccccc32)cc1 12551526 CRNPRMDZKNVWFO-FPOVZHCZSA-N 430.504 4.819 0 40 IJAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12645877 IFSZIDNHZKTVTI-UHFFFAOYSA-N 440.975 4.866 0 40 IJAB CC(C)c1ccc(-c2csc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)n2)cc1 12784361 MZFKJUMBKVBLIY-UHFFFAOYSA-N 429.567 4.582 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc1C 12922128 KXDJHZGXSQFLDQ-LJQANCHMSA-N 443.576 4.912 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(F)cc1F)CC2 12992666 VZMCOPIWGUSRRL-RUZDIDTESA-N 438.474 4.568 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)C[C@@H](C)c2ccccc2)cc1 13075800 JLUIECSOCJBDHO-HXUWFJFHSA-N 444.531 4.601 0 40 IJAB CC(C)N(C(=O)Cn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2ccccc21)C(C)C 13082938 LVAWKXYUGHXIEY-OALUTQOASA-N 444.645 4.563 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2)CC1 13083046 FIXNKWULGFXXDD-UHFFFAOYSA-N 431.561 4.722 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Nc3cccc(F)c3)s2)c(C)n1C[C@@H]1CCCO1 13117422 BNBKOGWJTYEGRF-KRWDZBQOSA-N 446.573 4.993 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(-c2ccco2)n1C)c1ccccc1 13163856 JNQMSSZGSWNFRA-FQEVSTJZSA-N 434.521 4.864 0 40 IJAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CNc1ccc2nc(SC3CCCC3)sc2c1 13208309 VZBUWDULSRFIIS-ATNYCFDYSA-N 425.579 4.508 0 40 IJAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CNc1ccc2nc(S[C@H]3C=CCCC3)sc2c1 13208310 DGCIPSVSCYOVKL-BKRJIHRRSA-N 437.590 4.674 0 40 IJAB Cc1ccc(CN(C)C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)o1 14186898 NSQBYDVUUUQVAJ-UHFFFAOYSA-N 445.610 4.842 0 40 IJAB COc1ccc(OC)c(N(CC(=O)c2ccc(Br)cc2)C2=NCCCS2)c1 16769247 VXSIWMXOQGYFCU-UHFFFAOYSA-N 449.370 4.649 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 17043645 DARRQDXCALWLPK-UHFFFAOYSA-N 434.561 4.606 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1 17269410 AQUBGYLTNRLHPB-QGZVFWFLSA-N 446.576 4.750 0 40 IJAB CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cc(Cl)c3c(c2)OCO3)C1 19081830 OCZGADVLIXWQPP-UWJYYQICSA-N 443.975 4.579 0 40 IJAB COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2sccc2C)C1 19238621 SVWNNNQRULKZAG-YADARESESA-N 435.593 4.843 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c(OC)c1 19239799 OUZHFQOGPNORGG-HSZRJFAPSA-N 447.583 4.657 0 40 IJAB COc1ccccc1CN1CCC([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1 19570108 VJEFMTMLIVUOOR-RUZDIDTESA-N 433.527 4.613 0 40 IJAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)ccc1Cl 20494016 VCDJCSDNPFMQGN-UHFFFAOYSA-N 438.716 4.633 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)no2)cc1 27662159 YVRHBLNYIUAXCL-UHFFFAOYSA-N 447.516 4.727 0 40 IJAB Cc1nn(C[C@H](O)Cn2c3c(c4cccc(Cl)c42)CCCC3)c(C)c1Br 28297133 XSVGBNKTQDJJKU-CQSZACIVSA-N 436.781 4.810 0 40 IJAB O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F 28645366 APBBPNOWHFPBMZ-UHFFFAOYSA-N 449.260 4.702 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3ncn(Cc4cccc(C)c4)n3)cc(C3CC3)nc21 36615965 PAQGXKZJHRVTMX-UHFFFAOYSA-N 443.555 4.618 0 40 IJAB COc1ccc(Br)c(C(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)c1 38943631 NUNGTNBGJIEKQC-UHFFFAOYSA-N 443.341 4.789 0 40 IJAB COc1cccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c1OC 40287373 DANNGBPFAJMXNA-HNNXBMFYSA-N 426.856 4.970 0 40 IJAB O=c1[nH]c(N2CCN(c3ccccc3F)CC2)nc2c(-c3ccc(Cl)cc3)csc12 44169370 NWCQFHNPXWNZPL-UHFFFAOYSA-N 440.931 4.771 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 44886399 KAYNXECTIMDMKT-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB O=C(Cc1ccccc1)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1 59143910 WOCRCQXKFWXVQV-UHFFFAOYSA-N 432.368 4.628 0 40 IJAB O=C(Cn1cnc2ccccc21)N1CCc2nc(-c3cccc(C(F)(F)F)c3)sc2C1 72391991 PZEXIDAKXAJSMD-UHFFFAOYSA-N 442.466 4.764 0 40 IJAB COc1cc(NC2=NC(=O)S/C2=C\c2c(C)nc3scc(C)n23)cc(OC)c1OC 72401127 ISHDBZCLKYODDT-PXNMLYILSA-N 444.538 4.757 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cccc(SC)c3)n2)cc1F 98211457 BALHOKHZVFCTAV-UHFFFAOYSA-N 438.484 4.713 0 40 IJAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 100031925 QEDNTYPEHCZCCK-UCDDGIFISA-N 437.495 4.716 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 113626157 NTCMXMIZSLFGBO-OYRHEFFESA-N 434.561 4.744 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](N)[C@]3(C)[C@H]1[C@@H]2C 122616011 IRWYOEWZLBXEDZ-ZICHQSBUSA-N 431.661 4.731 0 40 IJAB CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SCC(=O)C(=O)O)[C@@H](O)CCCC(=O)O 205410443 IBQMGZLNUJDKJY-WEMQRYSJSA-N 438.586 4.553 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 222415100 IROKTRATISMWHM-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB COc1ccc(-c2noc(CNC(=O)CSCc3ccc(Cl)cc3Cl)n2)cc1 222729532 DZZAPXLVYMBXEA-UHFFFAOYSA-N 438.336 4.602 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 222802890 RPBWZZRAHSURGJ-UHFFFAOYSA-N 442.606 4.628 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 222837667 RSVHUYOPUVNVTQ-QHCPKHFHSA-N 442.625 4.651 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222982582 IJJJWCYGLUOFNT-LJQANCHMSA-N 430.976 4.669 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223545875 KCWVHWFEGXEVBU-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223834705 HZWZENHIRFBNPL-OAHLLOKOSA-N 439.408 4.947 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCc3ccccc3Cl)c2)cc1 223958140 GNNNWOHUHDMVQI-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 224410715 HXQLGWITVHCKDM-XZOQPEGZSA-N 429.524 4.643 0 40 IJAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 224559913 IUVPLNCEAJNDES-UHFFFAOYSA-N 438.549 4.630 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1 225127429 JTZYPFZMJMMXDE-RUZDIDTESA-N 436.596 4.939 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225185856 BLGANCPCJMXJKS-JOCHJYFZSA-N 445.003 4.978 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1C 225791757 UATRWHNDZRBLHD-IBGZPJMESA-N 425.598 4.683 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253501030 PZNPHSFXILSZTM-JKQBOSFDSA-N 432.645 4.765 0 40 IJAB endogenous,in-man Cc1cc(C(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C3CCC3)c3nccs3)CC2)cs1 257205582 AZTAZPRVTUWISD-GPMSIDNRSA-N 431.627 4.707 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCn4nc(C)cc4C)CCOCC3)c2)c1 257213245 CGTJRMJGSFQGHL-UHFFFAOYSA-N 445.607 4.939 0 40 IJAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3C(=O)c1cccnc1-c1cncs1 257244244 IKMFJGYVOQFBPN-QWIRGBKCSA-N 444.604 4.562 0 40 IJAB C[C@H](Cc1cccc(Cl)c1)C(=O)N1CCC(c2cncc(Nc3ccccn3)n2)CC1 257245838 IRHBQADFSHLQAV-QGZVFWFLSA-N 435.959 4.853 0 40 IJAB C[C@H](NC(=O)NCC1CCN(c2ccncc2)CC1)c1cc(F)c(Cl)cc1Cl 536746287 FUHIOBPDBMCMTJ-ZDUSSCGKSA-N 425.335 4.804 0 40 IJAB CNC(=O)N(C)c1ccc(NC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)cc1 1665734908 DESIMERQRSDSKH-UHFFFAOYSA-N 427.505 4.601 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 720982 CTTWYUFHRGKDBG-UHFFFAOYSA-N 443.816 4.814 0 40 IJAB Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccc(Br)cc1 955229 PKONCXUATQROAL-UHFFFAOYSA-N 441.347 4.790 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccccc4)CC3=O)cc2)cc1C 993359 FUXWADXMNCLINS-OAQYLSRUSA-N 443.499 4.875 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)/C=C/c1ccc3c(c1)OCO3)CC2 3282975 AAVJGXVSVATGHH-UVXPNCNTSA-N 449.528 4.682 0 40 IJAB Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc2n1 8621605 QPSCCVCVJUAELG-JTQLQIEISA-N 429.855 4.533 0 40 IJAB Cc1nn(C)c(Cl)c1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 8754097 ZGYQXCWNACIDCA-UHFFFAOYSA-N 436.821 4.905 0 40 IJAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2ccc(C3CCCCC3)cc2)C1=O 9125149 GIFOIOMAICMSCH-SANMLTNESA-N 434.536 4.783 0 40 IJAB CCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N(CC)CC)cc21 9435572 YZZLYIMOJNEBQI-UHFFFAOYSA-N 430.545 4.538 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 9461315 VPFVSHLPYAZBIR-LBPRGKRZSA-N 437.352 4.552 0 40 IJAB O=C(NC1CC1)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1 9516197 AHAYFEZDHFJMPQ-UHFFFAOYSA-N 428.517 4.745 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2)cc1 9562932 BJIGLBFJGOTQLD-UHFFFAOYSA-N 436.581 4.874 0 40 IJAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1O 9615058 KKVOLFUDYPZJBN-UHFFFAOYSA-N 446.960 4.584 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(O)cc2)cc1 9679601 CQHBLFAUPOWKIU-QFIPXVFZSA-N 445.500 4.770 0 40 IJAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 9907994 PYTVXJJIUKNZJC-UHFFFAOYSA-N 443.547 4.534 0 40 IJAB Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(C)c(C)c3)nc2s1 9970681 OGKGJFQSBNNUTD-UHFFFAOYSA-N 439.562 4.755 0 40 IJAB Cc1c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cccc1-c1nc2ccccc2o1 10035162 VBFAVQUSFNWTRS-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB CCCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC)c(OCC)c2)cc1 10040845 PDUBRSBEEJDMKI-UHFFFAOYSA-N 448.585 4.595 0 40 IJAB Cc1sc2nc(SCC(=O)N3CCCC[C@@H]3C)n(-c3ccc(F)cc3)c(=O)c2c1C 10138573 NHMCGCIYEIUQCH-ZDUSSCGKSA-N 445.585 4.696 0 40 IJAB Cc1nc(-c2ccccn2)sc1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11767126 LVSBQPNRSDFMBX-UHFFFAOYSA-N 447.589 4.781 0 40 IJAB CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2cccs2)cc1 12568052 MFRRTMMMZDOFQG-WNSKOXEYSA-N 434.565 4.749 0 40 IJAB Cc1ccc(-c2csc(=S)n2CC(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1 12758168 JWJOSFBFFBHHKO-NRFANRHFSA-N 434.590 4.894 0 40 IJAB Cc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)cs2)cc1 12778384 HXGBJVNJHBSONC-UHFFFAOYSA-N 449.454 4.728 0 40 IJAB CC(C)CCC[C@H](C)NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1 12806454 KTLXTQXTACJGHZ-ZDUSSCGKSA-N 425.396 4.657 0 40 IJAB Cn1cnnc1SCC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 12910099 ARHFWCGHTIOFLE-UHFFFAOYSA-N 431.005 4.558 0 40 IJAB O=C(Cc1ccc2ccccc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13068995 FMNKGNVCMRFAEB-UHFFFAOYSA-N 433.861 4.798 0 40 IJAB COC(=O)c1ccc(COc2ccc([C@@H]3C[C@@H](c4ccccc4)Nc4ncnn43)cc2)cc1 13097407 MIOVSTFUOCAKEG-ZEQRLZLVSA-N 440.503 4.790 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N[C@@H](c1ccccc1)c1cccs1 13128257 OOSORELETDWNLE-NRFANRHFSA-N 447.589 4.734 0 40 IJAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4C)c3)nc2s1 13368262 NKTHPESEIOOGRR-UHFFFAOYSA-N 448.548 4.633 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500280 ISWOASVLDXGALB-QFIPXVFZSA-N 436.604 4.720 0 40 IJAB O=C(CSCc1ccc(Br)cc1)NCCSCc1ccccc1F 13668769 PYKZUWSBYVMFPB-UHFFFAOYSA-N 428.392 4.871 0 40 IJAB COc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2C(=O)c2ccc(OC)cc2)cc1 14944441 JYQCLGHBZOJGPC-UHFFFAOYSA-N 427.460 4.508 0 40 IJAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c1 15081499 KXMZHCWWNNBSHZ-OAHLLOKOSA-N 427.453 4.744 0 40 IJAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCc2ccccc2)c1 16750164 DAOAYHFZHPTSAH-DEOSSOPVSA-N 441.483 4.564 0 40 IJAB COc1ccc(CN(C(=O)Nc2ccc(Cl)cc2)c2nnc3n2CCCCC3)cc1 16768924 MJUDNLQKXROTKM-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CCc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1 16840383 HAAQEZKHRGKPBY-UHFFFAOYSA-N 446.482 4.522 0 40 IJAB CCCCOc1ccc(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 17095745 YVIMLDUDHVNABP-UHFFFAOYSA-N 428.401 4.523 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4sc(C)nc4C)C3)noc2n1 19521971 BFLMXDXKDFTSLD-GFCCVEGCSA-N 438.475 4.897 0 40 IJAB COCCOc1ccc(C(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc1 19564879 HEBIFSTYMFUMHY-UHFFFAOYSA-N 445.466 4.514 0 40 IJAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)c2cccc(C)c2OC)c1 19689780 LGOPKASOGJCQFF-QFIPXVFZSA-N 446.551 4.513 0 40 IJAB O=C(CCc1ccc(Cl)cc1)N1CC[C@@H](c2cc(COc3cccc(F)c3)[nH]n2)C1 19704645 CYLYIFFJCGSDDX-QGZVFWFLSA-N 427.907 4.730 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc([C@H]4CCCN4C(=O)c4ccccc4)nc32)cc1 19742020 DLFFNSZCKHJHRA-HSZRJFAPSA-N 440.547 4.550 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)cc1 19932708 MQFHNALIFZKGTR-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)c(Cl)c1 20106431 BFSLZKTYNMBKSC-UHFFFAOYSA-N 447.112 4.950 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cc(Cl)ccc2O)C12CCCCC2 20718790 BDWDEJFMDDSXFJ-NRFANRHFSA-N 442.943 4.573 0 40 IJAB Cc1cc(C)cc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)c1 21156706 NWYIVVJVGVJKDI-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB C[C@@H](NC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1)c1ccc(Cl)cc1Cl 21389634 DKGMFLVHWJTCQZ-CQSZACIVSA-N 426.365 4.957 0 40 IJAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1C 22362011 DCFPZLQLBGKCOJ-GOSISDBHSA-N 443.396 4.644 0 40 IJAB COc1ccc(CNC(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1OC 22503236 SPWJWNWDIAKINM-UHFFFAOYSA-N 445.519 4.619 0 40 IJAB COc1ccccc1[C@@H](CNC(=O)c1cccc(NC(=O)c2cccs2)c1)N1CCCC1 22680126 FUZZZAWNUIZQLL-OAQYLSRUSA-N 449.576 4.576 0 40 IJAB COc1ccccc1[C@@H](CNC(=O)c1sc(-c2cccs2)nc1C)N1CCCC1 22680215 AXOGLHAFGBGIPW-QGZVFWFLSA-N 427.595 4.756 0 40 IJAB COC(=O)c1ccc(OC)c(Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)c1 23126806 PWXRXGCRUPGRBU-UHFFFAOYSA-N 440.908 4.622 0 40 IJAB C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1nc(C(C)(C)C)no1 23945908 DVVCLEQCPIEMEH-KRWDZBQOSA-N 440.617 4.846 0 40 IJAB COc1cc(C)c(Cl)cc1S(=O)(=O)n1c(Cc2ccccc2)nc2ccccc21 27823368 ZEEOUYVHRRAFTM-UHFFFAOYSA-N 426.925 4.835 0 40 IJAB O=C(c1ccc(COc2cccc(Cl)c2Cl)o1)N1CCN(c2ccccn2)CC1 28227846 SRMRQRFIKBTDJK-UHFFFAOYSA-N 432.307 4.523 0 40 IJAB C[C@@H]1CCCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)C1 28406113 QGKGEANJRXVLFF-MRXNPFEDSA-N 428.496 4.524 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c(C)c1 33575305 IFOIHAXQPLIFLI-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC(=O)Nc1cccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)c1 35684930 WZIYSIHQPFWAEY-GOSISDBHSA-N 437.887 4.642 0 40 IJAB Cc1ccc(NC(=O)CCn2c(=O)cc(C(F)(F)F)c3cn(CC(C)C)nc32)c(C)c1 36621613 HYTDSDZJJQSHAV-UHFFFAOYSA-N 434.462 4.518 0 40 IJAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1csc(-c2ccc(Cl)cc2)n1 40005108 LKZLMVLPBUIOBC-UHFFFAOYSA-N 429.929 4.573 0 40 IJAB CC[C@H](NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(OC)c(OC)c1 44856845 KLFDLRGMHZMKLF-NRFANRHFSA-N 448.966 4.976 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cccc(Cl)c3)n2)cc1OC 57487165 OPUKJOURQUFLSO-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB Cc1cccc(N2CCN(CC(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)c1C 57851719 DUEDAQMLZNYWFO-UHFFFAOYSA-N 429.564 4.643 0 40 IJAB COc1ccccc1NC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2 62001675 WNOCNZOLDMQZDY-XNTDXEJSSA-N 439.508 4.599 0 40 IJAB biogenic CCOc1ccc(-c2nc(Cn3ccn4nc(-c5cccs5)cc4c3=O)c(C)o2)cc1 64775028 WNDVEVLVWNGZIH-UHFFFAOYSA-N 432.505 4.635 0 40 IJAB C[C@H](OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1)C(=O)N(C)Cc1ccccc1 69529896 WGHKATBAGNUMBI-NBGIEHNGSA-N 441.531 4.584 0 40 IJAB COc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)c3ccccc3)nc21 72373832 MQCYOMUJYFKWAL-QHCPKHFHSA-N 442.563 4.724 0 40 IJAB Cn1cccc1CN(Cc1cccs1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 77200826 MAIPJKYUKNRVTL-UHFFFAOYSA-N 428.501 4.638 0 40 IJAB CS(=O)(=O)c1cccc(NC(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)c1 89490200 HNDGKJIHTMADET-UHFFFAOYSA-N 437.304 4.837 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 89781078 CWKQBNNPXQSIPS-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCC(c2nc3cc(Cl)ccc3s2)CC1 89807156 JYRYAOKLGVFJQH-UHFFFAOYSA-N 447.004 4.731 0 40 IJAB COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102707320 UXQUZXKOZPXCFG-XPWALMASSA-N 448.906 4.708 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NC(C(C)C)C(C)C)cc2)S(C)(=O)=O)c1 113964704 CJISXFWXDQEPGC-UHFFFAOYSA-N 430.614 4.680 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc(C)cc1C 219125089 COECQJDXVVHXKG-DHIUTWEWSA-N 430.614 4.732 0 40 IJAB COc1cc(CNC(=O)c2cccc(OCc3ccccc3Cl)c2)cc(OC)c1OC 219844473 SGOKHPDJMPUKAL-UHFFFAOYSA-N 441.911 4.875 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 222673476 OZQWPUMQRUCHMT-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1NC(=O)C(C)C 224111703 PLDOWFDDOIBFDQ-FGZHOGPDSA-N 433.581 4.500 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1 224125301 IEQDJXFSOBZIOK-UHFFFAOYSA-N 438.593 4.519 0 40 IJAB Cc1ccc(OCCNC(=O)COc2ccc(Br)cc2Cl)cc1Cl 224155391 IEAJHLNZWROSNN-UHFFFAOYSA-N 433.129 4.638 0 40 IJAB Cc1cc(C(=O)N(C)Cc2cccs2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224498149 FTPLBNNAXRQMHE-UHFFFAOYSA-N 448.997 4.807 0 40 IJAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224537316 ZYTBUENAWKXALB-MRXNPFEDSA-N 444.553 4.887 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 224943665 BJFZMRRRPLNJHC-INIZCTEOSA-N 437.367 4.624 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1NC(C)=O 225324142 HTGSVKHBKIGSBH-XZOQPEGZSA-N 449.580 4.608 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 225391241 AIWFBHDPPZNJSS-HSZRJFAPSA-N 442.625 4.819 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2cc(Br)c3nc(NN)sc3c2)cc1 226313037 LJIANVKAMNSLPC-UHFFFAOYSA-N 449.374 4.659 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1-c1ccc(C(=O)O)o1 226355647 FZEGHTPUYGUMCU-UHFFFAOYSA-N 438.505 4.904 0 40 IJAB C[C@H](Sc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C)C(=O)c1ccc(N2CCCC2=O)cc1 230039185 XUSGQEOJMLTRJJ-XDVIXQCFSA-N 436.581 4.537 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)C1 247952255 CHAQSPHNEMXNLN-QNYNLYQUSA-N 448.632 4.557 0 40 IJAB COc1ccccc1C(=O)NC[C@H]1CC[C@H]([C@@H](NC(=O)C(C)(C)C)c2nccs2)CC1 257217080 CXIFIHWVLMNXTL-MBOZVWFJSA-N 443.613 4.592 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)CC3CCCCC3)CC2)n1 257250279 JLWOVMGNXGNKMS-AQYVVDRMSA-N 435.616 4.965 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cscn4)CC3)C[C@@H]21 257337119 YRLNKQBPRPCWKF-QFBILLFUSA-N 432.973 4.968 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)O)n[nH]1 408631224 GJSNGLSBHHZCSO-GDNBJRDFSA-N 434.315 4.998 0 40 IJAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)c1 408637195 HDUGXVHWNKLXDH-UHFFFAOYSA-N 437.308 4.733 0 40 IJAB O=C(COC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1)c1ccc(Cl)cc1 408699424 WUAFYZFKGYTNEO-UHFFFAOYSA-N 435.842 4.767 0 40 IJAB Cc1cc(Br)c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1C 408997205 CMVDNMKUWPNBLE-IBGZPJMESA-N 433.346 4.955 0 40 IJAB CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409235182 YVDXXDWRSQSCQU-YBFXNURJSA-N 439.924 4.990 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC 409329764 HUYQYHAUFMHNSB-UDWIEESQSA-N 440.521 4.502 0 40 IJAB CC1CCC(OC2CCN(C(=O)NC3CCN(Cc4ccc(F)cc4)CC3)CC2)CC1 517462745 PPCIHUHGLAKCND-UHFFFAOYSA-N 431.596 4.559 0 40 IJAB O=C(N1CCC[C@H](c2nnc3n2CCCCC3)C1)C1(c2ccc(Cl)cc2)CCCC1 614236109 NIWVDQIUJGOJIV-SFHVURJKSA-N 426.992 4.876 0 40 IJAB O=C(NCc1ccco1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 866993 SEVFEQHVMKODQT-UONOGXRCSA-N 442.800 4.859 0 40 IJAB Cc1sc2ncn([C@@H](C)C(=O)Nc3ccc(F)cc3)c(=O)c2c1-c1ccc(F)cc1 937713 QUDKODYCZCMYNO-LBPRGKRZSA-N 425.460 4.911 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 1019550 AUVJSPNSTYUXKM-QWHCGFSZSA-N 433.291 4.851 0 40 IJAB Cc1ccc2cc(CN(Cc3cccnc3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 1224171 WWUZGLMJHVRWLX-LJQANCHMSA-N 442.588 4.869 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2094048 JKKDQHHUAFRPMQ-IBGZPJMESA-N 427.500 4.976 0 40 IJAB biogenic CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)c1ccc(OC)cc1OC 2107270 PRLICLKVJOQTML-BBVWWWHTSA-N 439.552 4.611 0 40 IJAB biogenic Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C)nnc23)COC(C)(C)C4)c1 2313531 HZXOXXUZWPCBPQ-UHFFFAOYSA-N 440.594 4.755 0 40 IJAB COc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 2576710 QSMAODFWAGUNGQ-JOCHJYFZSA-N 447.487 4.758 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)cc1F)CC(=O)Nc1ccc(Cl)cc1Cl 2651634 OXGRZFAOUSKEBS-UHFFFAOYSA-N 430.282 4.561 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)SCC3)cc1 2719801 COSFCTZHQPHDOZ-UHFFFAOYSA-N 443.981 4.573 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCC2)c1 3296863 AHKNKFBLCAQRPV-UHFFFAOYSA-N 426.517 4.939 0 40 IJAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3)CC2=O)cc1 8871431 KKWSXFWZDRYNAX-LJQANCHMSA-N 427.504 4.644 0 40 IJAB O=S1(=O)C[C@H]2N=C(SCc3cccc4ccccc34)N(c3ccc(Cl)cc3)[C@@H]2C1 9060790 IUUISDBAXDFPHJ-NHCUHLMSSA-N 442.993 4.768 0 40 IJAB CCN(CC)C(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3 9075866 NIGSLNNVCBZWJM-UHFFFAOYSA-N 428.627 4.887 0 40 IJAB O=C(CSc1ncnc2cc(-c3ccc(Br)cc3)sc12)N1CCCC1 9252479 TVDJIADZVKLQFL-UHFFFAOYSA-N 434.384 4.835 0 40 IJAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@@](C)(c4ccccc4Cl)C3=O)c2cc1C(C)C 9316290 AQPKHMLJUSUHKQ-DEOSSOPVSA-N 438.911 4.845 0 40 IJAB CCOc1cc(C(=O)N2CCc3cc4c(cc3[C@@H]2C)OCCCO4)ccc1OC(F)F 9430326 LKPUWDNCHWABIH-AWEZNQCLSA-N 433.451 4.608 0 40 IJAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(c1ccccc1)C1CCCCC1 9498382 IWRSEBDOZANMAP-UHFFFAOYSA-N 437.521 4.923 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1 9536105 LHDPFKATJGWQCG-HXUWFJFHSA-N 440.544 4.611 0 40 IJAB O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1 9741379 IKGYGPIVTDXKSB-IBGZPJMESA-N 435.954 4.843 0 40 IJAB CCOc1cccc2c1N(C(=O)CSc1nnc(-c3ccncc3)o1)C(C)(C)C=C2C 9938346 GMQLVIIWSNYVIP-UHFFFAOYSA-N 436.537 4.851 0 40 IJAB COc1cc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc(OC)c1OC 10235646 OBMFYYXQPDOVBG-UHFFFAOYSA-N 446.956 4.995 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCCC4=CCCCC4)cc3C[C@@H]2C)cc1 10326429 RIILOJMLXNXKOB-IBGZPJMESA-N 438.593 4.755 0 40 IJAB O=C(c1ccccc1Cl)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 12437284 BTXORGNQALUPPV-MRXNPFEDSA-N 447.638 4.604 0 40 IJAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 12645881 LAOYHOFKJZPILI-UHFFFAOYSA-N 440.975 4.866 0 40 IJAB COc1ccc(NC(=O)c2nnc(CN3CC=C(c4c[nH]c5ccccc45)CC3)s2)cc1 13022548 RGUUTYGIZGLGFH-UHFFFAOYSA-N 445.548 4.570 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(OCc2ccccc2)cc1 13119749 FPNUQSJGFKQALZ-UHFFFAOYSA-N 427.504 4.621 0 40 IJAB CCOc1cc2c(cc1OCC)CN(C(=O)c1cc(C3CC3)nn1-c1ccccc1)CC2 13127893 SJNBQHWIFWRJMB-UHFFFAOYSA-N 431.536 4.746 0 40 IJAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1-c1cccnc1 13513204 ZTJPSPQRFPATRR-KRWDZBQOSA-N 445.548 4.766 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712095 OOAMFMVGYMLJRQ-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 15883353 IHLYOKAZXVKVAJ-UHFFFAOYSA-N 441.384 4.855 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 17099347 AGDMMRFVHFLIQR-ZDUSSCGKSA-N 434.989 4.977 0 40 IJAB Cc1ccc(-c2ccccc2CC2(C(=O)NCC3CCN(C)CC3)CCOCC2)c(C)c1 19132883 KDTLYJIMLGLUMZ-UHFFFAOYSA-N 434.624 4.768 0 40 IJAB COc1cccc(CNC(=O)c2cc([C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)no2)c1 19565584 ZXAMLHWJEMOMBG-LJQANCHMSA-N 439.943 4.646 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(C)=O)cc1)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2 20095518 YQVOXNUSCGAFAG-XMMPIXPASA-N 443.547 4.890 0 40 IJAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cccc(OCc2csc(C)n2)c1 21758901 NZFOLUWNCBOXBX-UHFFFAOYSA-N 426.538 4.710 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1S(=O)(=O)Nc1ccccc1 22517038 RVFBJYBFVWGOBF-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB COc1ccccc1[C@H](CNC(=O)c1cccc(NC(=O)c2cccs2)c1)N1CCCC1 22680130 FUZZZAWNUIZQLL-NRFANRHFSA-N 449.576 4.576 0 40 IJAB Cc1ccc(-n2nc(CN3CCN(Cc4ccccc4)CC3)c(-c3ccccc3)c2N)cc1 22920663 IRFOTDKFFWADPY-UHFFFAOYSA-N 437.591 4.748 0 40 IJAB CCCn1c(C)c(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2cc(OC)ccc21 25621693 DKOVVRZMSKVQMP-UHFFFAOYSA-N 433.552 4.859 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cn2cc(Br)cn2)cc1 27969878 CSKJDHDETCMRFW-UHFFFAOYSA-N 440.219 4.845 0 40 IJAB CCCCN(CCC(=O)Nc1cc(Cl)ccc1Cl)Cc1nc(=O)c2ccccc2[nH]1 28878111 SFNDKLCEIZXLMN-UHFFFAOYSA-N 447.366 4.861 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)no2)cc1 32622947 SEKKIQJJMPCHJO-QFIPXVFZSA-N 439.943 4.961 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)c1ccco1 32745420 ZPQLFNKZVORDHV-OAHLLOKOSA-N 447.520 4.630 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)c(C)c1 33766518 XQXXLSRZEDJZRN-UHFFFAOYSA-N 449.016 4.515 0 40 IJAB O=C(Cn1cnc2c(sc3ccccc32)c1=O)Nc1cc(C(F)(F)F)ccc1Cl 45942848 GSECGJJAHCOVJJ-UHFFFAOYSA-N 437.830 4.922 0 40 IJAB COCCOc1cc(C)ccc1NC(=O)c1nn(-c2ccccc2Cl)c2c1CCCC2 48290778 TWUDIHJVXZENHS-UHFFFAOYSA-N 439.943 4.990 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(OCc3nc(C4CC4)cs3)cc2)cc1OC 56907781 ZBWXVUGKKCJDJR-UHFFFAOYSA-N 438.549 4.589 0 40 IJAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1 57584833 CWESYDXAGZOGIO-HSZRJFAPSA-N 434.588 4.682 0 40 IJAB Cc1cccc(Cc2cnc(NC(=O)c3nc(N4CCCC4)ncc3Cl)s2)c1Cl 58378186 ONSYABIBRNLPMM-UHFFFAOYSA-N 448.379 4.992 0 40 IJAB Cc1nn(C)c(C)c1CC(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F 59254123 JJBDVZZQUBZCRV-UHFFFAOYSA-N 448.420 4.628 0 40 IJAB COc1cccc2cc(-c3csc(Cc4nc(-c5cccc(F)c5)no4)n3)c(=O)oc12 67246100 FSILPWHQIITJEG-UHFFFAOYSA-N 435.436 4.705 0 40 IJAB CC(C)c1ccc(CNC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)cc1 71768389 LFAZZHDTEYMXBP-UHFFFAOYSA-N 444.539 4.668 0 40 IJAB Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 72354814 IQKKFMFJLVRUBC-LJQANCHMSA-N 444.432 4.790 0 40 IJAB COc1ccccc1-c1nccnc1[C@@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 72358971 CHKKDSCPBKGTBM-GOSISDBHSA-N 426.520 4.582 0 40 IJAB Cc1ccc2c(-c3cc4c(CN5CCCC[C@@H]5CCO)cnc(C)c4o3)cc(=O)oc2c1 95479063 SAEDMNIMEGEWFI-LJQANCHMSA-N 432.520 4.955 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cccnc2N2CCCCC2)S1 96116934 RMSMDNHMMCJBEC-APWZRJJASA-N 441.601 4.578 0 40 IJAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccncc1)c1c(C)nn(-c2ccccc2)c1O 100724258 YUPBJYUNCYJQEI-UHFFFAOYSA-N 437.503 4.661 0 40 IJAB Cc1ccc(-c2noc(CN(C)C(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)n2)cc1 219414197 COGLEHSADSFJIK-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 219633966 DPWKKPYLWKDLCV-NRFANRHFSA-N 437.005 4.771 0 40 IJAB C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCCC2 222942495 WLGQGGXLEISYRE-SFHVURJKSA-N 434.561 4.857 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 223267274 JNKVDVZCCHHGKK-GOSISDBHSA-N 434.561 4.950 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 223484663 YRSXYIGCTPXFGH-AREMUKBSSA-N 446.566 4.761 0 40 IJAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1)c1ccc(OC)c(OC)c1 223601460 XLABFZYNPOAULZ-NCJDQSJGSA-N 448.519 4.644 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 223783308 HYBAEJKATWZQFE-GOSISDBHSA-N 437.005 4.868 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 224054008 XYEGOZRPYBLHNE-GOSISDBHSA-N 430.589 4.699 0 40 IJAB C[C@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 224430236 XKWOMORRBPDLQJ-KRWDZBQOSA-N 442.968 4.652 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 224450325 PXIJWZSLNKVPSX-RUZDIDTESA-N 448.588 4.705 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 224566908 ZRVLGVDQZUSGHV-QHCPKHFHSA-N 440.609 4.654 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1 225565171 JJLCFOUDPZCRHT-BJKOFHAPSA-N 447.608 4.774 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1 225565195 JJLCFOUDPZCRHT-DNQXCXABSA-N 447.608 4.774 0 40 IJAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4CCCC[C@@H]4C)cc3)CCOCC2)c1 225566782 IGBFVIHMSBEHNF-QFIPXVFZSA-N 436.596 4.935 0 40 IJAB CCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nnc1-c1ccc(Cl)cc1Cl 250453500 NVGXGBJABHFNBL-MKBNYLNASA-N 425.385 4.669 0 40 IJAB Cc1csc(Nc2cccc(C3CCN(C(=O)CCn4ncc5ccccc54)CC3)n2)n1 257323349 WJTXEHZREYVVPH-UHFFFAOYSA-N 446.580 4.736 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408535847 XHVLDUIETHZONI-IBGZPJMESA-N 442.968 4.841 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc4ccccc4c3)o2)cc1OC 408637162 GHOHCIWIZRTKNS-UHFFFAOYSA-N 435.505 4.562 0 40 IJAB COc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(C)c4)c(OC)c3)C(=O)O2)cc1 409196293 YNCDFBNPWGALBS-STZFKDTASA-N 443.455 4.576 0 40 IJAB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O 409208410 BMAMNDCLVGSWFQ-STZFKDTASA-N 438.549 4.527 0 40 IJAB C[C@H](NC(=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1)C(=O)N1CCCC[C@H]1C 606694210 MISJWYBMTLHRGQ-JTDSTZFVSA-N 425.495 4.732 0 40 IJAB NC(=O)C1CCN(c2cccc(NC(=O)CC(c3ccccc3)c3ccccc3)c2)CC1 606865774 CNLCWUKGNYMDRD-UHFFFAOYSA-N 427.548 4.549 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 927324 IFYNLLVMBZRJAW-UHFFFAOYSA-N 448.596 4.510 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)cc1 1223776 FLRQNWYGQGSNTQ-UHFFFAOYSA-N 431.517 4.932 0 40 IJAB COC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 1438000 VAQUXSQUWWRCKU-UHFFFAOYSA-N 443.377 4.847 0 40 IJAB COc1ccc(Cn2c(N)c(C(=O)Nc3cccc(F)c3)c3nc4ccccc4nc32)cc1 2291378 JHAMUAYEWVWBPF-UHFFFAOYSA-N 441.466 4.615 0 40 IJAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)nc(N)c23)CO1 2413253 HNZVKESALHPFOI-HXUWFJFHSA-N 449.001 4.899 0 40 IJAB CCOc1cc(C(=O)Nc2nn(C)c3nc4ccc(C)cc4cc23)cc(OCC)c1OCC 2449564 KNBCJLSBFJDEOU-UHFFFAOYSA-N 448.523 4.878 0 40 IJAB COc1ccc(Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(OC)c(OC)cc32)cc1 2691647 MJXGVFRCXHCBLR-UHFFFAOYSA-N 443.499 4.615 0 40 IJAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1c(OC)ccc2ccccc12 3102021 POVJSFFVOHYLEQ-DEOSSOPVSA-N 430.504 4.952 0 40 IJAB Cc1cc(Br)c(NC(=O)COC(=O)C2CCCCC2)c(Br)c1 3224112 LWRLESGJYVTVGL-UHFFFAOYSA-N 433.140 4.582 0 40 IJAB CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1 3351699 ATTPNEBUYFAOQT-UHFFFAOYSA-N 438.880 4.652 0 40 IJAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)ccc2C)cc1 3417683 JBMKGLOXICWEHR-UHFFFAOYSA-N 445.515 4.923 0 40 IJAB Cc1ccc(C)c(-n2c(S[C@H]3CCOC3=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 3505125 PYDMFPVHDFNMSJ-DYVFJYSZSA-N 440.590 4.596 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccccc3)cc2c1 8686750 SCYXZQLHMNSIBX-UHFFFAOYSA-N 435.574 4.997 0 40 IJAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1 8749307 KMRZIALJJWHFLF-RXVVDRJESA-N 435.597 4.542 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4c5ccccc5C[C@H]4C)o3)cc2C1 8900519 JWBJNJSTDGWOGK-ZIAGYGMSSA-N 425.579 4.993 0 40 IJAB CS(=O)(=O)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 8972221 MCPOKWCXDDUCQG-DEOSSOPVSA-N 442.544 4.650 0 40 IJAB Cc1cccc(C)c1-n1nnnc1SCCCc1nc(-c2ccc(Cl)cc2)no1 9114016 HHKZBFKXMPPWGP-UHFFFAOYSA-N 426.933 4.707 0 40 IJAB C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)N1CC(=O)Nc2ccccc21 9252678 GLMPJQORNVVSML-AWEZNQCLSA-N 446.557 4.824 0 40 IJAB COc1ccc(-n2c(CNC(=O)C34CC5CC(CC(C5)C3)C4)nnc2SC(C)C)cc1 9390867 DLCMXQVUKAQXBF-UHFFFAOYSA-N 440.613 4.609 0 40 IJAB COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc3c(c2)OCO3)cc1 9510738 SYTHQRHTAJYKAT-UHFFFAOYSA-N 431.469 4.918 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cc1csc(NC(=O)Nc2cccc(C)c2)n1 9625633 VUSLKMYHVNKHIE-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB CCOc1ccc([C@@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)cc1 9728566 HJIASVVYIJXHOT-IBGZPJMESA-N 435.915 4.502 0 40 IJAB COc1ccc(Br)cc1-c1nc(COC(=O)c2ccc3c(c2)OCO3)cs1 9867956 HVDIUYLYKVJEFW-UHFFFAOYSA-N 448.294 4.667 0 40 IJAB COc1ccc(C(=O)N2c3ncnn3[C@H](c3ccccc3)C[C@@H]2c2ccccc2)cc1OC 10059763 SZTCZLOTYUKDDR-YADHBBJMSA-N 440.503 4.677 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccccc1Br 10733147 RHIIOOJSLUOJBO-UHFFFAOYSA-N 425.282 4.719 0 40 IJAB CCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1 12137619 RHFLKTQAGLHOHT-UHFFFAOYSA-N 436.533 4.670 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1F 12579391 MFYJDORQLZUFKW-NUFHBSHBSA-N 443.503 4.885 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)c1 12636681 WYSGFWCNCVXPEX-LJQANCHMSA-N 442.972 4.803 0 40 IJAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnnn2C2CCCC2)cs1 12678605 MLEABIRTRGKQPS-UHFFFAOYSA-N 428.587 4.838 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)cc1NC(C)=O 12787650 FBTQVLAJNPUTPR-JOCHJYFZSA-N 432.586 4.627 0 40 IJAB FC(F)(F)c1ccc(CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1 12865117 HVXOZIRDCFTOHH-UHFFFAOYSA-N 448.514 4.643 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cc(C)cc(C)c1 12869413 UGTRDVBLDRPNSB-IBGZPJMESA-N 442.610 4.909 0 40 IJAB COc1ccc2cc([C@H](C)C(=O)N(C)CC(=O)Nc3cc(Cl)ccc3OC)ccc2c1 12973726 RGKVWERBDBRGJJ-HNNXBMFYSA-N 440.927 4.711 0 40 IJAB COc1ccccc1NC(=O)Nc1ccc(Nc2ccc(-n3nc(C)cc3C)nn2)cc1 13009939 BATAOXFHBBQKHD-UHFFFAOYSA-N 429.484 4.675 0 40 IJAB COc1ccccc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13025784 STIBMGPMBKVRPK-HSZRJFAPSA-N 436.483 4.874 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 13141045 OZZRIGBRVPXDTN-UHFFFAOYSA-N 438.531 4.937 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)c1 13870585 HIUJZCQUBNUPQG-HNNXBMFYSA-N 430.961 4.956 0 40 IJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 14663650 XHMZQULKDGCYIH-UHFFFAOYSA-N 429.369 4.621 0 40 IJAB COc1cc(Cl)c(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1Cl 16780450 PHPZSTMXNDIVKU-UHFFFAOYSA-N 449.359 4.801 0 40 IJAB Cc1ccc(C)c(NC(=O)C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)c1 17026230 PGSMHFAAFPCOBZ-UHFFFAOYSA-N 427.957 4.686 0 40 IJAB CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1 17096814 WALODBRQNNPXEI-QMMMGPOBSA-N 430.423 4.598 0 40 IJAB CCc1ncc(CN2CCCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)cn1 19523417 MNUROFDPIKJUNR-QXAKKESOSA-N 436.526 4.906 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 20061669 MZWUUDCOSUUJCY-UHFFFAOYSA-N 428.598 4.937 0 40 IJAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccc(C)cc1 22111182 RFZSVGGRGBERLB-UHFFFAOYSA-N 433.537 4.642 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N(C)Cc3ccc(Cl)s3)o2)c1 23223257 LCKDTUKYYPBGLS-UHFFFAOYSA-N 437.974 4.731 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cnn(-c2cccc(Cl)c2)c1C 24978290 PZBTYDPNYNIMKD-UHFFFAOYSA-N 425.876 4.530 0 40 IJAB O[C@H](COC(c1ccccc1)c1ccccc1)CN1CCN(c2ccccc2Cl)CC1 25329364 LHRIVSFQXKAOOV-QHCPKHFHSA-N 436.983 4.629 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)c1)[C@@H]1CCCO1 25509229 JIDQZFKZVVUPQR-RXVVDRJESA-N 438.574 4.715 0 40 IJAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1 27017588 UYGFBSBQKWQMPW-OWSFEGEDSA-N 445.906 4.736 0 40 IJAB O=C(COc1ccc(-c2ccccc2)cc1Br)NCc1ccc2c(c1)OCO2 27562952 VUDGHFZZZDGCPR-UHFFFAOYSA-N 440.293 4.540 0 40 IJAB COc1cc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCCCCC2)cc(OC)c1OC 27584039 YIMXEXYQSHTELO-FQEVSTJZSA-N 446.975 4.713 0 40 IJAB COc1cc(S(=O)(=O)n2c(Cc3ccccc3)nc3ccccc32)c(OC)cc1Cl 27823191 VUTINJFUBLGJRX-UHFFFAOYSA-N 442.924 4.535 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)N(Cc1ccccc1)C1CC1 31085168 ZYAQZRZFWXVRKT-UHFFFAOYSA-N 442.487 4.570 0 40 IJAB CNC(=O)c1ccc(C)c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1 31919954 DERULTQZGPUYQP-OUKQBFOZSA-N 442.544 4.921 0 40 IJAB CC(C)(C)c1ccc(NC(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)cc1 32647199 HEJSHLMMCYECGR-UHFFFAOYSA-N 425.532 4.924 0 40 IJAB O=C(NCc1ccc(Cn2cncn2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 32868939 GBHCNUPEBUBAEQ-UHFFFAOYSA-N 436.437 4.942 0 40 IJAB CCOc1ccc(NC(=O)c2ccccc2OCc2nc(-c3ccc(OC)cc3)no2)cc1 33012987 OGIMMMLOLJHLCK-UHFFFAOYSA-N 445.475 4.975 0 40 IJAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccccc2)C1=O 35154149 NEKJVWVELDFHOY-WOJGMQOQSA-N 446.322 4.767 0 40 IJAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCC(c1ccccc1)c1ccccc1 36764674 TYRNYCWGVWJNGH-DEOSSOPVSA-N 436.502 4.668 0 40 IJAB Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1 41157121 LUBJICQREMXMMS-OAQYLSRUSA-N 437.337 4.737 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 44802898 KGCDRDHIGWUSSY-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB O=C(NCc1ccc(C(F)(F)F)cc1)c1snc(-c2ccccn2)c1NC(=O)C1CC1 49007842 CVFXRUPIBYALOI-UHFFFAOYSA-N 446.454 4.502 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 57487547 FKJPGBPRHQUJTB-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1ccc(-c2ccccc2NC(=O)Cn2c(=O)n(Cc3cccs3)c3ncccc32)o1 57730347 TVHHYSDLRWBDHT-UHFFFAOYSA-N 444.516 4.515 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(N(C)CC(C)C)cc1 58018140 FACSESIJTKPLRT-UHFFFAOYSA-N 435.490 4.687 0 40 IJAB O=C(NCCc1cc(F)cc(F)c1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 60317765 QARJEZMHISKNLU-UHFFFAOYSA-N 429.776 4.795 0 40 IJAB CSc1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)c1 67292853 XFALARXOPKSZTL-JUZPYSENSA-N 428.941 4.949 0 40 IJAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 72378901 LUVHBBXQJAVDDJ-LJQANCHMSA-N 427.552 4.821 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cccc(Br)c2)S1 96117261 FOEGDMFUOOPDHB-HOCLYGCPSA-N 436.375 4.955 0 40 IJAB CCN1CC[C@@]2(CCC1=O)C[C@H](NC(=O)c1oc(C(C)(C)C)cc1C)c1ccccc1O2 105698777 NTZRGWVGOPITLC-SIBVEZHUSA-N 438.568 4.910 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)S(C)(=O)=O)cc1C 113938433 XHPVAVKOBFXQDY-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc1c23)Nc1ccccc1C(=O)N1CCCCC1 219463763 SZMFPIZINOJGOL-UHFFFAOYSA-N 441.531 4.845 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 222717955 KTXJFRAKOXBEFP-OAHLLOKOSA-N 445.346 4.689 0 40 IJAB CC[C@H](NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccc(S(C)(=O)=O)cc1 222733002 FYQCULAEDGMZHT-SFHVURJKSA-N 446.421 4.898 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 222845958 KKEVRLCCGCMZAY-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB C[C@@H]1Cc2cc(Br)cc3c(=O)c(C(=O)Nc4ccc(F)c(Cl)c4)cn1c23 223105163 UUEICRPSBKASGQ-SECBINFHSA-N 435.680 4.926 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1S(=O)(=O)Nc1ccccc1 223181632 WYBBZIUUWIGMMY-SFHVURJKSA-N 434.561 4.776 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223194129 NTJCHCNJEAQWIC-VWLOTQADSA-N 448.538 4.501 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223235495 VJDRGSCADWXDMP-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223604473 VPNYRKZMVDIKRS-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 223988396 DMEQVFFZEBRBGB-JOCHJYFZSA-N 448.966 4.754 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 224109281 QUQZZTAYZYQGPY-SANMLTNESA-N 446.566 4.843 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 224288513 UUIXDWFMLFNYKX-VWLOTQADSA-N 432.539 4.535 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1 224627329 HDKGKZNTRBBPQL-VWLOTQADSA-N 436.596 4.591 0 40 IJAB CC(C)Sc1nnc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)s1 224786687 JHGBILIBBRJMPR-UHFFFAOYSA-N 428.986 4.682 0 40 IJAB CC(C)Sc1nnc(NC(=O)COc2ccc(C(C)C)cc2Br)s1 225051668 DMCFULZNMGJGCQ-UHFFFAOYSA-N 430.393 4.942 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 225155189 JUOXPRKKURMJHA-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB CCOC(=O)c1cc(Br)c(OCc2cccc(Br)c2)c(OC)c1 226326285 OAFWCRMLOUFHFL-UHFFFAOYSA-N 444.119 4.976 0 40 IJAB COc1cc2c(cc1CN1CCC(c3cncc(Nc4nc(C)cc(C)n4)n3)CC1)CCC2 257243829 IISSTEMEXLCJNK-UHFFFAOYSA-N 444.583 4.504 0 40 IJAB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OP(=O)(N5CC5)N5CC5)ccc4[C@H]3CC[C@@]12C 299845329 PBSTWSLCKDWMBB-MRKXFKPJSA-N 444.512 4.593 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)Nc1cccc(C)c1C 408545622 LSPACFLVGVFGLP-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409240703 PMLQTQKRESOVHX-XDHOZWIPSA-N 428.916 4.929 0 40 IJAB CN(c1ccccc1C(=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)S(C)(=O)=O 409347520 QFVMBPCTJZUDJL-UHFFFAOYSA-N 438.593 4.874 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)N1CC[C@@H](Oc2ccccc2Cl)C1)c1ccc(Cl)cc1 502630147 INRZTKDPHVHYEE-XLIONFOSSA-N 445.350 4.679 0 40 IJAB CS(=O)(=O)c1cccc([C@H](Nc2ncnc3ccc(F)cc23)c2cc(F)ccc2F)c1 608092489 RTSOFRALFQUXQO-NRFANRHFSA-N 443.450 4.652 0 40 IJAB CCc1ccc([C@H](O)CNC(=O)c2ccc(-n3nccc3-c3ccc(F)cc3)cc2)cc1 1568840666 FGRVJVSDTTVYLN-RUZDIDTESA-N 429.495 4.704 0 40 IJAB C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(F)c2)c1 1666148245 VXQGKRLQPLFCNI-HOYKHHGWSA-N 446.526 4.720 0 40 IJAB Cc1ccc(CNC(=O)c2cccc(CNC(=O)N3CCc4c(Cl)cccc4C3)c2)cc1 1676209016 UNTFLOQPWAFWDS-UHFFFAOYSA-N 447.966 4.846 0 40 IJAB Cc1ccc(NC(=S)NC(=O)c2ccccc2Br)c(Br)c1 940924 ZQZHNFRVXVQYPP-UHFFFAOYSA-N 428.149 4.647 0 40 IJAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccco1)c1ccc(Oc2ccccc2)cc1 1096494 YHIQMCYXVNYBMS-UHFFFAOYSA-N 438.439 4.972 0 40 IJAB COC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Br)c2)sc2c1CCCC2 1783209 DCUXBWPXZFTKPU-NSHDSACASA-N 438.343 4.582 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(F)c2)s1 2411371 LJDNMHBBSILYOK-QGZVFWFLSA-N 441.871 4.749 0 40 IJAB Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c3ccccc23)cc1 2421980 TWEVKPQLSHAUHW-UHFFFAOYSA-N 426.495 4.707 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 2447115 XTGNBFCQHHPBED-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB C[C@H](c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1cc(Cl)cn1 2731452 VTWWTGNTCUKBAJ-SNVBAGLBSA-N 438.319 4.778 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)NCCCn3cc(Br)cn3)cc2)c(C)c1 2796449 QVSIHWSMSUQCDG-UHFFFAOYSA-N 442.357 4.662 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2C)nc2ccccc2c1=O 3228996 MWNBDGUWFRVXRC-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB CC(C)C[C@@H](C(=O)OCc1cnc(-c2ccccc2)s1)N1C(=O)c2ccccc2C1=O 3331285 SAXBGTAERWPOHO-FQEVSTJZSA-N 434.517 4.564 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1c(-c3cccs3)ccc(=O)n1C2 5437652 JPCALPIDUMAEEL-LSDHHAIUSA-N 425.941 4.881 0 40 IJAB biogenic,in-vitro COc1ccc(NC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)cc1OC 8765123 NTWQETSTKJYJLA-UHFFFAOYSA-N 435.476 4.971 0 40 IJAB biogenic CCOc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810087 OXWQOGUBUNBKLW-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB CCOc1ccccc1-c1nnc2n1N=C(c1ccc(NC(=O)C(C)C)cc1)[C@@H](C)S2 8882400 IZUJUDBEJWTBLA-OAHLLOKOSA-N 435.553 4.685 0 40 IJAB Cc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3nccnc23)cc1Cl 9075107 VFXLHOVKGCTBQJ-UHFFFAOYSA-N 449.921 4.591 0 40 IJAB COc1cccc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c1OC(C)C 9310886 CVENDLNBRQUXKS-YVLHZVERSA-N 435.307 4.882 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@@H]3C2=O)cc1 9470601 QBIYPRGFEDEOSX-GVAUOCQISA-N 442.515 4.835 0 40 IJAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc2c(c1)CCCC2 9494347 LCCDMCMDHJQXDC-UHFFFAOYSA-N 427.957 4.901 0 40 IJAB Cc1ccc(CNC(=O)COC(=O)c2ccccc2CSc2nc(C)cs2)cc1 9622708 FMTMCUBGBJYZQF-UHFFFAOYSA-N 426.563 4.525 0 40 IJAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(C)cc3)n2)cc1Cl 9784810 LKXWDRXTFHGTKB-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(C)ccc2C)c2ccccc23)cc1 9908863 NSKXYFBDBBVMII-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB CC(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cccc(F)c1 9937730 URBNRHGDRGCUAE-UHFFFAOYSA-N 442.899 4.566 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(-c5ccccc5)o4)c3)nn12 10010316 IDNZLXXOQZPLPA-UHFFFAOYSA-N 445.504 4.936 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2C)c(C)c1 10110301 HXRVHKSBMMOIAH-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSC3CCCCC3)c2C)cc1 10371010 KMNDIDPBPSJWSP-UHFFFAOYSA-N 446.638 4.900 0 40 IJAB Cc1ccc(-c2csc(N(C(=O)CSc3nnc(N)[nH]3)c3cccc(C)c3)n2)cc1 10716038 GQNMPJWNCDGKOR-UHFFFAOYSA-N 436.566 4.584 0 40 IJAB COc1cc(OC)c(C2=CCN([C@@H](C)c3nnc(-c4cccs4)o3)CC2)c(OC)c1 11063544 HMISCWSTUPYLDE-AWEZNQCLSA-N 427.526 4.674 0 40 IJAB O=C(CSc1ccc(NC(=O)c2cccs2)nn1)Nc1ccc(C(F)(F)F)cc1 11739371 IPTGFSNZEDDHIY-UHFFFAOYSA-N 438.456 4.540 0 40 IJAB COc1ccc(CCNc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 12419415 LGJGLJZYLVIGGW-UHFFFAOYSA-N 438.505 4.739 0 40 IJAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(C)ccc2C)cc1 12637064 UPCPWGGOZDBUDO-NRFANRHFSA-N 436.581 4.766 0 40 IJAB Cc1ccc(Cl)cc1N(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1 12871116 JUBUYOIFLGYJMN-LJQANCHMSA-N 442.972 4.803 0 40 IJAB CCCOc1ccc(NC(=O)NCC(=O)N[C@H](C)c2cccc(Cl)c2)cc1OCCC 12930291 KGHDUDLWGPSHOH-MRXNPFEDSA-N 447.963 4.917 0 40 IJAB COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCCC3 13115875 LCHHCYXGFMRKBH-CQSZACIVSA-N 428.579 4.678 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)c1 13146472 BAYAHNUOHVCUDI-XMMPIXPASA-N 427.456 4.947 0 40 IJAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCCc3ccccc3)s2)CC1=O 13944472 YRDDZIDHKXNREG-IBGZPJMESA-N 434.565 4.582 0 40 IJAB CC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc(Cl)nc3)CC2)n1 13996964 YCYSNSRZKGMWJP-UHFFFAOYSA-N 435.959 4.904 0 40 IJAB Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 13997986 ZEBNTMZZIFSGOT-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CCCCN1C[C@@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 14095527 KSOTWMANJSWQPF-FQEVSTJZSA-N 432.568 4.594 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N[C@H](C)c3ccccc3)cccc2c1=O 15057381 JLCLRSSLGZBJLL-GOSISDBHSA-N 441.483 4.803 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccccc3C(=O)NC3CC3)cccc2c1=O 16015133 LRDLJEFVKYIGCZ-UHFFFAOYSA-N 438.483 4.913 0 40 IJAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC[C@@H](C)C3)c(O)n2n1 16690033 GXFVLAMSCDUJEK-MLGOLLRUSA-N 435.391 4.643 0 40 IJAB COc1ccc(OC)c(CN(C(=O)Nc2cccc(C)c2)c2nnc3n2CCCCC3)c1 16769856 RUACDNANGPWPJZ-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB COc1ccc(C2=NN(C(C)=O)c3nc(-c4ccc(Cl)cc4)n(C(C)=O)c3S2)cc1 16777712 HOSXZMOQWIHGFV-UHFFFAOYSA-N 440.912 4.693 0 40 IJAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(C)c4OC)cc3n2)cc1Cl 17100845 IIRXCSRRICJRFB-UHFFFAOYSA-N 436.899 4.960 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2cccs2)o1 17665754 JQKUPMACKQVBCS-KGLIPLIRSA-N 440.550 4.540 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccccc2C(F)(F)F)c1 18092620 LFWKDUWXUUIAOX-UHFFFAOYSA-N 428.476 4.605 0 40 IJAB CCOc1ccccc1N/C=C1/C(=O)N(Cc2ccc(OC)cc2)C(=O)c2ccccc21 18097632 XDXOFKMCCXENJG-CJLVFECKSA-N 428.488 4.730 0 40 IJAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c1 18099399 GCMPOJXQRBLRKU-HVCNVCAESA-N 442.515 4.672 0 40 IJAB CCn1cc([C@@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)c2ccccc21 19524761 UCMXEHYGSBTWKO-PKTZIBPZSA-N 440.971 4.699 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)C2CCCC2)CC1 19700432 XZZNOAMNEYVRCK-UHFFFAOYSA-N 436.571 4.922 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CCc2ccccc2)ncc1C(=O)Nc1ccccc1F 19764698 VYQHPFXMOGQRLG-QHCPKHFHSA-N 446.526 4.863 0 40 IJAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cccc(I)c1 20137939 MLGLBDLXYYZLOY-UHFFFAOYSA-N 433.245 4.604 0 40 IJAB Cc1nc2sc3c(c2c2nc(-c4ccc(O)cc4)nn12)CCN(Cc1ccccc1)C3 20567132 YADGKDVXELBAQK-UHFFFAOYSA-N 427.533 4.578 0 40 IJAB CC(C)CC(=O)Nc1ccc2nc(SCc3cc(=O)n4ccsc4n3)sc2c1 20983992 SLLFODGVAWGDAJ-UHFFFAOYSA-N 430.580 4.643 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)c1 21464606 UEAOIHLUHNYTNP-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1cc2oc(=O)cc(COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)c2cc1C(C)C 21511299 HVBGNRLKIOJWEM-UHFFFAOYSA-N 427.541 4.553 0 40 IJAB CC(C)[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccccc3Cl)N2C1=O 21936031 YUDLSQWMIYGFDM-FZKQIMNGSA-N 440.956 4.715 0 40 IJAB O=C(c1ccccc1COc1ccccc1)N1CCN(Cc2nc3ccccc3s2)CC1 23968298 DJZUOVYEOJITQS-UHFFFAOYSA-N 443.572 4.833 0 40 IJAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 24525711 KXRYIILUFAQPOC-OAQYLSRUSA-N 449.576 4.798 0 40 IJAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)c1 24612061 SDENYBHKMWIZSX-UHFFFAOYSA-N 448.588 4.843 0 40 IJAB O=C(CN1CCN(Cc2csc3ccccc23)CC1)Nc1ccccc1C(F)(F)F 32851128 BRVLSWVTGDIXJP-UHFFFAOYSA-N 433.499 4.676 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 33579433 VMVRWAUSLPPCOV-SFHVURJKSA-N 442.968 4.721 0 40 IJAB O=C(NCc1nnc(SCCOc2ccccc2)n1-c1ccccc1)c1ccccc1F 33784959 WPPTYJPRKFLJNJ-UHFFFAOYSA-N 448.523 4.508 0 40 IJAB Cc1csc([C@@](O)(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)C(F)(F)F)n1 58140385 FQWJXSJJIWHVEP-RXVVDRJESA-N 434.483 4.692 0 40 IJAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3ccc(F)c(F)c3)c(=O)c12 67260411 CJKSBGSEMLIODO-UHFFFAOYSA-N 442.472 4.871 0 40 IJAB CCC(CC)C(=O)N1CCC(Oc2ncnc3c2c(C)c(C)n3Cc2ccccc2)CC1 72335994 DVBLOPYASDRWDU-UHFFFAOYSA-N 434.584 4.902 0 40 IJAB Cc1c(C)n(C2CCCC2)c2ncnc(OC3CCN(C(=O)Cc4ccsc4)CC3)c12 72336019 YTKGSYLMJGKGEN-UHFFFAOYSA-N 438.597 4.837 0 40 IJAB COc1cc(C)c(CN2CCC[C@@H](c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1OC 72340885 HKJMJZCUUAACDS-MRXNPFEDSA-N 448.489 4.762 0 40 IJAB COc1cc(-c2c(NC(=O)c3ccc(F)cc3)oc3ccccc3c2=O)cc(OC)c1OC 101192138 YRBJKVRASPRGPJ-UHFFFAOYSA-N 449.434 4.877 0 40 IJAB CCc1c(C)sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c1C(=O)NC1CCCCC1 102341689 GXXZHGMRFZNRPE-LNMJFAINSA-N 444.597 4.533 0 40 IJAB O=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc(F)c(F)c1 103177409 PKVCWPBYKANKCV-BHRWCRGXSA-N 427.285 4.815 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 222598824 QKCPSXSEOZZZHO-HXUWFJFHSA-N 436.577 4.630 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222715184 WBOJCAOFDNOWRC-IBGZPJMESA-N 442.625 4.569 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1cccc2ccccc12 222855054 OOYGRNJBQFVENX-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223843901 DPVICLYTNWIHDU-IRXDYDNUSA-N 432.368 4.788 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 224569945 AOGWTCNJCBRWKO-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224674551 KIDQCAUQHJOYJS-IBGZPJMESA-N 442.600 4.925 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 225338150 AQSNDFDOPCYXNK-IIBYNOLFSA-N 437.005 4.633 0 40 IJAB COc1ccc(SCCCNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 225803814 IZDMMVUMPADZOQ-UHFFFAOYSA-N 429.611 4.599 0 40 IJAB CC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Oc5ncccn5)cc4)OCC[C@@]31C2 257337047 YRDMZOAIALCHDU-BWPDCNPYSA-N 435.568 4.924 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)c2)c(C)c1 408643127 OVGCFXSCZDVCOU-IBGZPJMESA-N 445.494 4.686 0 40 IJAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)c1 408667885 RYUHUPHYLMTLJF-UHFFFAOYSA-N 436.430 4.613 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O 408673595 UBATUBMAUFBSFQ-LXZKKBNFSA-N 426.900 4.527 0 40 IJAB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1 408730263 GMYGDAMEPNSPFB-WQRHYEAKSA-N 428.282 4.606 0 40 IJAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3cccc(Br)c3)C2=O)cc1 409248579 HDZSUCOARORGDW-DEDYPNTBSA-N 436.309 4.641 0 40 IJAB COc1cccc(OC)c1/C=C/C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 409251894 QWSIBDJMAGONFQ-WUKNDPDISA-N 442.559 4.651 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)c(C)c2)cc1 409376875 DQWGCNNZKFTDQI-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB C[C@@H](NCc1ccn(-c2c(F)cccc2F)n1)c1ccc(NC(=O)c2ccncc2)cc1 537089296 XOEBNRKDJPYZTE-MRXNPFEDSA-N 433.462 4.649 0 40 IJAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)N(c1ccccc1)c1ccccc1 537164143 CBXIRGKVAGBYCS-UHFFFAOYSA-N 430.508 4.864 0 40 IJAB O=C(CCCc1ccncc1)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1 643582095 PGRLMDJBWJZULR-UHFFFAOYSA-N 448.538 4.572 0 40 IJAB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1CC(C)(C)Oc2ccc(C(F)(F)F)cc21 1134159014 RGYANSUVJAEHEQ-IBGZPJMESA-N 446.469 4.745 0 40 IJAB Cc1cc(=O)oc2ccn(C[C@@H](c3ccc(N(C)C)cc3)c3c[nH]c4ccccc34)c(=O)c12 1547211079 MBMPZSDQWIPRJU-QFIPXVFZSA-N 439.515 4.643 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(F)cc2)c1C 676516 SYGOAIZYEYCDPI-UHFFFAOYSA-N 430.432 4.626 0 40 IJAB COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 1094930 IAUBLRDIGPEBCU-UHFFFAOYSA-N 433.507 4.541 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1353351 DFKRQTXFGZUVQJ-UHFFFAOYSA-N 438.959 4.620 0 40 IJAB CCC(=O)Nc1cc2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc2cc1N1CCCCC1 1360591 HRJDEZZJNVJBDO-UHFFFAOYSA-N 438.959 4.745 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCCC4)n12)CC[C@H](C)C3 1376532 SDMOOSSRDGFLLC-AWEZNQCLSA-N 443.642 4.692 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(c2=O)SCC3)cc1 2719750 BPHBDEAGCWGNMI-UHFFFAOYSA-N 437.590 4.537 0 40 IJAB COc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)c(OC)c1 2739770 OAUUBJXCEVPDPT-UHFFFAOYSA-N 442.471 4.578 0 40 IJAB O=C(OCC(=O)N1CCCCC1)c1ccc(CSc2nc3ccccc3s2)cc1 3553203 OWWSDGZDMAMFTK-UHFFFAOYSA-N 426.563 4.758 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1Cl 6146430 UJSSDSKISZBCNL-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CCOc1cc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc(OCC)c1OCC 8766386 AXRLTEGLMGAIAP-UHFFFAOYSA-N 443.540 4.803 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810255 YEIVHJSCRIHMGR-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 9116303 WNADYMXREBRLGL-UHFFFAOYSA-N 449.557 4.891 0 40 IJAB CC(=O)NCCc1ccc(-c2csc(NC(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1 9255216 LOAYQMONBMAIJB-UHFFFAOYSA-N 447.482 4.689 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ncnc2scc(-c3ccccc3)c12 9376336 AYFSEBJFOFOAIM-OAHLLOKOSA-N 444.516 4.501 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(c2=O)SCC3)c1 9602731 SDFGHIODAGAORO-UHFFFAOYSA-N 437.590 4.537 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(CN3CCCC3)cc2)c2c(C)c(C)sc2n1 9730263 VLSJPJHOLWSFRA-UHFFFAOYSA-N 426.611 4.943 0 40 IJAB CC1=C(C(=O)OCCCc2ccccc2)[C@H](c2ccc(F)c(Br)c2)CC(=O)N1 9860962 KMZYDIIQKSOBIZ-KRWDZBQOSA-N 446.316 4.642 0 40 IJAB O=C(c1nc2ccccc2s1)C1CCN(C(=O)c2ccc(Br)s2)CC1 12183944 PUYVYFZTQWCLAO-UHFFFAOYSA-N 435.368 4.855 0 40 IJAB CC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1 12401549 LEUWKQPQFRXBOR-VHXPQNKSSA-N 441.622 4.890 0 40 IJAB Cc1cc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n(-c2nc(-c3ccc(F)cc3)cs2)n1 12442022 YOLXHJAUQSSMBX-YCRREMRBSA-N 448.479 4.824 0 40 IJAB O=C(NCc1ccc(C(F)(F)F)cc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 12624125 VNJUPNOBWXAWOG-UHFFFAOYSA-N 431.380 4.652 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(C(=O)c1csnn1)c1ccccc1F 12870086 RKDJLXUEWHITPA-QGZVFWFLSA-N 446.573 4.740 0 40 IJAB Cc1ccc(-c2ccsc2C(=O)OCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1 13018224 ZNGVLYYUTQTQMN-UHFFFAOYSA-N 431.513 4.599 0 40 IJAB CCOc1ccc(CN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(OC)c(Cl)c2)cc1 13109849 AMMQJIGSBHRKOB-UHFFFAOYSA-N 444.959 4.539 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1 13127181 TVHKAQHCZSRLDN-OALUTQOASA-N 449.898 4.932 0 40 IJAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2[nH]c(C)c(C)c2c1 14180989 LCNORDLRRZWPNQ-UHFFFAOYSA-N 447.457 4.531 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-n1cccc1)Nc1ccc(F)c(Cl)c1 15881920 DOHVMCYCVKNLJF-UHFFFAOYSA-N 441.919 4.505 0 40 IJAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cc(Cl)ccc1Oc1ccccc1 15912470 DAOPAAYFAYZQMP-UHFFFAOYSA-N 448.862 4.769 0 40 IJAB CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(F)cc1 16688487 PCBKMBMVSAPPBH-GOSISDBHSA-N 438.337 4.835 0 40 IJAB COc1ccccc1-c1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(=S)n1-n1cccc1 16807222 RSCJGWLRYBIHMN-UHFFFAOYSA-N 447.564 4.965 0 40 IJAB COc1cccc(-c2ccc(CN3CCC[C@@H]([C@@H](NC(C)=O)c4nccs4)C3)cc2)c1 19020981 NKZVWMQBXHPTBK-ISKFKSNPSA-N 435.593 4.908 0 40 IJAB COc1ccc(F)c(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)c1 19450319 CWTGFBNXKLBBBH-UHFFFAOYSA-N 435.547 4.886 0 40 IJAB CCc1nccn1C[C@H](C)C(=O)Nc1ccc(Oc2cc(C)nc(C3CCNCC3)c2)cc1 19523594 WGAFELKVPCGLAT-SFHVURJKSA-N 447.583 4.683 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)c3cc4nc(C)cc(C)n4n3)c2)cc1 19690655 UMSIRALTBJQCPA-XMMPIXPASA-N 441.535 4.702 0 40 IJAB Cc1ccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 20450930 DFOPNXHZSWLKJF-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30868130 MEOUWFRBBFUQGZ-UHFFFAOYSA-N 448.516 4.638 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2OC)cc1OC 32114833 BUSABMBVSHEACQ-UHFFFAOYSA-N 435.318 4.847 0 40 IJAB COc1ccc(Cn2nccc2NC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)cc1 32593745 NHDPOKCLTOWQQX-UHFFFAOYSA-N 428.492 4.726 0 40 IJAB O=C(CCc1nc(CSc2nc3ccccc3[nH]2)no1)Nc1ccc(C(F)(F)F)cc1 33087458 MZJCYTHONZFJKF-UHFFFAOYSA-N 447.442 4.828 0 40 IJAB O=C(CSc1ncn[nH]1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 33533789 LSIJNKFABIXGQN-RILOXFARSA-N 429.549 4.720 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1)C(c1ccc(Cl)cc1)=N2 35372491 HJTDSLVSSVVRHC-UHFFFAOYSA-N 441.000 4.725 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)CCCCc1ccc(Br)cc1)c1ccccc1 40131873 KTYIZMNEZPYWDD-NRFANRHFSA-N 426.358 4.801 0 40 IJAB CC[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 57486985 VLNOBQLWOAAPLK-INIZCTEOSA-N 448.445 4.895 0 40 IJAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1cccnc1 65052355 KYSYQWRCHWQNHQ-UHFFFAOYSA-N 433.309 4.878 0 40 IJAB Cc1cc(-c2cccc(F)c2)nc([C@@H]2CCCN(C(=O)c3ccc4[nH]c(C)nc4c3)C2)n1 72357497 IOXCFVIVSBHLHQ-LJQANCHMSA-N 429.499 4.796 0 40 IJAB CC(C)c1ccc(OCCc2cc([C@@H]3CCN(C(=O)c4ccc(N(C)C)cc4)C3)n[nH]2)cc1 72371349 OWHOFFBEPZNVDA-JOCHJYFZSA-N 446.595 4.850 0 40 IJAB CCOC(=O)c1c(NS(=O)(=O)c2cc(Cl)c(C)cc2OC)sc2c1CCCC2 72414576 GEDGQZQSEFYUSE-UHFFFAOYSA-N 443.974 4.575 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N(Cc3ccsc3)Cc3ccco3)n(C)n2)c1 77200818 QFVSKXHKMUEISU-UHFFFAOYSA-N 437.521 4.601 0 40 IJAB COc1ccc(-c2nnc(SCc3ccc(OC)cn3)n2-c2ccc(OC)cc2)cc1 95941651 KVJMJWHZOSNVNS-UHFFFAOYSA-N 434.521 4.647 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H](O)c3ccc(OCCc4ccccc4)cc3O2)C1 96319620 MPYDYYQIRLHPIQ-PXDATVDWSA-N 425.525 4.504 0 40 IJAB CCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 102764600 OPQARVUTIOVVNJ-DSNGMDLFSA-N 442.515 4.753 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3cc(C)ccc3C)cc2)cc1 113935398 QFPWZUQXQZPDIN-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cccc(C)c2C)cc1 113937561 WUAMDLNCNQELJA-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1S2 169679616 SHYRRKJDDPPDAL-WTGZGRDKSA-N 435.998 4.779 0 40 IJAB Cn1c(-c2cccc(Cl)c2)cnc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCCCCC1 199415217 QYZHPNJVQUDNFG-PMACEKPBSA-N 440.975 4.664 0 40 IJAB CCOc1ccc(CNC(=O)COc2cc(C)c(Br)c(C)c2)cc1OCC 218839280 ZTTDAAZBJZUNBB-UHFFFAOYSA-N 436.346 4.559 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220734036 PVBHNXSSAWMOLZ-HXUWFJFHSA-N 437.005 4.957 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 222620010 SOSKSWOSFYKURO-URXFXBBRSA-N 440.653 4.993 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Oc1ccccc1)c1ccccc1F 222657074 OBWRUFMZWOKPMU-UHFFFAOYSA-N 442.512 4.803 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223056509 MAVVSAKVJHBFQE-VWLOTQADSA-N 444.575 4.752 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1C[C@@H]1CCCO1 223321584 OLTHQQSJZGWHMI-USCONSEESA-N 437.590 4.977 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 223434121 UKJWMTOUBVDHDH-JOCHJYFZSA-N 428.548 4.543 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 223642177 XWEVVHGJDOFZKS-NRFANRHFSA-N 430.976 4.751 0 40 IJAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCC2=CCCCC2)cc1 223749429 QAHSYJCPGGBMHA-UHFFFAOYSA-N 432.973 4.536 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 224016302 YTCJKZTVGJPLBO-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 224193463 BNOMFOOTAFOBRO-UHFFFAOYSA-N 436.577 4.851 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c1 224280616 KSSGWKJXOBJQRA-HXUWFJFHSA-N 444.616 4.865 0 40 IJAB CN(c1ccc(Cl)c(C(=O)NCc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1 224345670 VCEHAMNHVABHOL-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB Cc1cccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 224568718 FSHLVEDVYVIOHT-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)C)cc1 224574454 NCWNPYUGDRSTGT-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3)o2)cc1 224907035 UAQQFDJBUAEXNL-UHFFFAOYSA-N 428.488 4.998 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 225383709 SLLRACNKRQGGIM-UXHICEINSA-N 442.625 4.818 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 225420939 LKTOEYSKHMYWDR-QHCPKHFHSA-N 440.584 4.531 0 40 IJAB Cc1ccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)cc1N1CCCC1=O 225569802 CWTWISLXCAZQLV-UHFFFAOYSA-N 425.598 4.828 0 40 IJAB Cc1c(F)cccc1NC(=O)CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12 257252917 JWRDKTZZKSXQGC-HNNXBMFYSA-N 426.513 4.693 0 40 IJAB COc1ccc(CCCC(=O)N2CC[C@@H](c3c(C(N)=O)sc4ccccc34)C2)cc1C 257254580 KDTCZECZLWUHGK-GOSISDBHSA-N 436.577 4.656 0 40 IJAB COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1NC(=O)c1cccc(Cl)c1 408553496 WYKISLMKYAJEAL-UHFFFAOYSA-N 448.972 4.770 0 40 IJAB CCOc1cc(CNc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(OC)cc1 408559279 ZBMOHXBSTNOCFZ-UHFFFAOYSA-N 436.508 4.732 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(F)cc1 408597372 YQHUVGIQVGFMDG-UHFFFAOYSA-N 436.512 4.900 0 40 IJAB Cc1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 408662469 IVIQHWDDWMQZPU-UHFFFAOYSA-N 432.476 4.688 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)c1 408958037 XFWLVVVNXBZPFM-OAQYLSRUSA-N 438.421 4.524 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1 409021981 BMSLPTFLWKBPNM-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccc(Cl)cc1 409101165 AGQPXTVJIXNIFZ-UHFFFAOYSA-N 430.961 4.593 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)cc1Cl 409328794 AVHNFKABQILOMT-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)c1ccc3ccccc3n1)C2 643578331 SGDUZODVSYXTII-PKTZIBPZSA-N 428.580 4.934 0 40 IJAB O=C(NC1CCN(c2ccc(C(=O)O)cc2)CC1)OCC1c2ccccc2-c2ccccc21 675050369 DPPDCSUBRZXYDM-UHFFFAOYSA-N 442.515 4.892 0 40 IJAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)N1CCc2[nH]c3ccccc3c2C1 1548348045 FGMLXEUJJXILKV-UHFFFAOYSA-N 427.548 4.802 0 40 IJAB O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1)c1ccnc2[nH]c(O)nc12 1617032434 VYOWQHHIJSVPIN-KRWDZBQOSA-N 445.281 4.823 0 40 IJAB COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 871986 IDMOTPLQRSOXFT-UHFFFAOYSA-N 428.432 4.709 0 40 IJAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12 1378172 GKSZNHIBMPVALX-FQEVSTJZSA-N 425.916 4.703 0 40 IJAB O=C(CNCc1ccco1)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 1906785 MHPBZXVTAQSVTE-UHFFFAOYSA-N 429.851 4.727 0 40 IJAB CCc1ccc(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2406084 JWMXTVWMVYBYAN-UHFFFAOYSA-N 439.494 4.787 0 40 IJAB Cc1c(C(=O)OCC(=O)NC(=O)CCSc2ccccc2)oc2c1ccc1ccccc12 3364483 TUIMOWFLFSQCCZ-UHFFFAOYSA-N 447.512 4.876 0 40 IJAB CCCCN1CC(=O)N2C[C@@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 4083255 RHLKLMLPBKENFV-IDISGSTGSA-N 429.564 4.562 0 40 IJAB biogenic CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(C)cc2)cc1OCCC 6811504 PNIRYCLZIGXXOO-UHFFFAOYSA-N 425.485 4.640 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)NCc2ccc(Cl)cc2)cc1 8734880 CLUQSPIEZXPLML-KRWDZBQOSA-N 435.907 4.741 0 40 IJAB CCOc1ccc(NC(=O)CSc2cn(CC(=O)N(CC)CC)c3ccccc23)cc1 9118259 UKTXFFCITYUMHV-UHFFFAOYSA-N 439.581 4.639 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc2ccccc2n1 9129355 XFLAUFJNMALQCB-UHFFFAOYSA-N 437.908 4.941 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 9215811 CLSJSZMKCIYEEX-HXUWFJFHSA-N 432.501 4.933 0 40 IJAB CCc1cc2c(=O)n(CC)c(SCc3cc(=O)oc4cc5c(cc34)CCC5)nc2s1 9284398 QTZZZQANDDQJHJ-UHFFFAOYSA-N 438.574 4.928 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1ccccc1OCc1csc(C)n1)O[C@@H](C)C2 9448468 UQRLILOKCIXDCA-HNNXBMFYSA-N 438.549 4.683 0 40 IJAB COc1cccc(CCNC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)c1 9659778 ZWQLJUIXLVYHEW-UHFFFAOYSA-N 431.532 4.960 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1 9707474 ZRUXGWCXMLSESD-UHFFFAOYSA-N 441.516 4.684 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CCCc5ccccc54)c(=O)c23)cc1 9712714 IYWBLAKVSCQQBW-NRFANRHFSA-N 429.545 4.627 0 40 IJAB CC(=O)NCCSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1C 9740990 DIXZPCZAFIMSLW-UHFFFAOYSA-N 435.574 4.651 0 40 IJAB Nc1nc2n(n1)[C@@H](c1cccc(Br)c1)C[C@@H](c1ccc(Br)cc1)N2 9833744 UXVOVXQLKMWCKU-LSDHHAIUSA-N 449.150 4.532 0 40 IJAB Cc1ccccc1CSCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009716 IJKHFVNTLACORT-UHFFFAOYSA-N 446.619 4.521 0 40 IJAB O=C(CNc1ccccc1N1CCCC1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 10037677 LTYTUEKVWVCQKD-RUZDIDTESA-N 433.939 4.785 0 40 IJAB CCOc1ccc(CC(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1 10186538 LJCKDVKITLPDIR-UHFFFAOYSA-N 447.922 4.927 0 40 IJAB O=C(Nc1ccc2sccc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186906 AKXGXEKVECKDQD-UHFFFAOYSA-N 440.999 4.656 0 40 IJAB CCOc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1OCC 10733085 DPZYEUMOICVDFE-UHFFFAOYSA-N 434.492 4.754 0 40 IJAB COc1ccc(Nc2nnc(S[C@H](C)C(=O)N3CCCc4ccccc43)s2)cc1 10786584 XYJVXRNGSKLWQZ-CQSZACIVSA-N 426.567 4.750 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2C[C@@H](C)O[C@H](C)C2)cc1 12419712 PTDODSUWCKIICM-HZPDHXFCSA-N 446.956 4.750 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-n2nc(C)cc2C)cc1 12482166 BFDKONTXKQWPST-UHFFFAOYSA-N 445.350 4.897 0 40 IJAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCN(c2ccccc2Cl)CC1 12561921 AJBVNHYRFXGUQE-UHFFFAOYSA-N 431.870 4.555 0 40 IJAB CC[C@@H]1c2ccsc2CCN1C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 12855521 SKRWHSCUHJMBOE-HXUWFJFHSA-N 444.553 4.838 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870394 AJXZBOBEFYJOMZ-FQEVSTJZSA-N 440.956 4.638 0 40 IJAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2)cc1 13025887 OGOAILWEXIBLDV-XMMPIXPASA-N 448.519 4.744 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1 13563198 XDQXVDQHVXOQJM-UHFFFAOYSA-N 449.429 4.897 0 40 IJAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cccc(S(C)(=O)=O)c2)cc1 14866774 LFFXVYPFCVBQQI-UHFFFAOYSA-N 431.897 4.797 0 40 IJAB CC(C)N(C(=O)[C@@H](C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C)C(C)C 16731619 CHCBULBJMLNABR-CQSZACIVSA-N 447.601 4.927 0 40 IJAB O=C(Nc1cccc(Cl)c1)N(Cc1ccc2c(c1)OCO2)c1nnc2n1CCCCC2 16769801 XFKNFQZPTTWFTN-UHFFFAOYSA-N 439.903 4.625 0 40 IJAB CCn1cc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)c2ccccc21 19524763 UCMXEHYGSBTWKO-GOTSBHOMSA-N 440.971 4.699 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 23119027 UBWPYDCPIUWWLS-UHFFFAOYSA-N 432.549 4.759 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1 24041369 MMGSMJIXNAVRAB-JOCHJYFZSA-N 432.520 4.984 0 40 IJAB CN(C)[C@@H](CNC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)c1cccs1 24775501 NRJGBAMYDRZCOI-FQEVSTJZSA-N 436.606 4.949 0 40 IJAB CC[C@@H](c1nnc(SCC(=O)c2cc(C)sc2C)n1Cc1ccccc1)N(C)C 24984486 QDYFYOXLTIXQBQ-IBGZPJMESA-N 428.627 4.992 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2sc3c(c12)CCC3 25777568 IHBJOAYDTPZPGN-UHFFFAOYSA-N 447.545 4.606 0 40 IJAB CC(=O)NCCc1ccc(C(=O)[C@@H](C)Sc2nccn2-c2ccc(Cl)cc2)cc1 26042463 WAUYHIXKSYGSEK-OAHLLOKOSA-N 427.957 4.568 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(Cc1ccc2c(c1)OCO2)C1CCCC1 27574384 GTPFANJLRWMKQW-UHFFFAOYSA-N 446.551 4.601 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1OC 30752203 OIDGSTONCZNIDJ-UHFFFAOYSA-N 430.548 4.929 0 40 IJAB Cc1cc(OC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1 30822680 KOGUCOVWPCZPDZ-UHFFFAOYSA-N 449.503 4.672 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 32125306 KPLYAFACMUDATB-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB Cc1ncc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1-c1nc(-c2ccc(F)cc2)cs1 32615874 KEMGJKGMJNRBGS-YCRREMRBSA-N 448.479 4.824 0 40 IJAB O=S(=O)(Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1)c1ccc(Cl)cc1 33274031 SPFTUDDPYZFGKV-UHFFFAOYSA-N 440.908 4.943 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccncc1 35289155 FCIOMRXYYOJCGZ-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1 35289511 YGFGUFYTODMDBB-GOSISDBHSA-N 429.549 4.816 0 40 IJAB COc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)c2ccc3ncccc3c2)cc1 35291615 BCUYDBGTAFFXJK-QFIPXVFZSA-N 432.501 4.519 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21 40372466 OGELNTQRRKPREH-NRFANRHFSA-N 445.910 4.510 0 40 IJAB Cc1cccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 44791794 SKRKSAQNSWALLB-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCOC(=O)[C@H](c1ccccc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 58157197 RNYCPGBXDYZFTD-SANMLTNESA-N 429.560 4.939 0 40 IJAB COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2sc(-c3ccc(C)o3)nc2C)C1 58326788 KSVNNUNHINJAFA-OAHLLOKOSA-N 431.945 4.691 0 40 IJAB Cc1nc(CN(C(=O)COc2cccc3c2OC(C)(C)C3)c2ccc(F)cc2)cs1 59017655 UHVNRMPUWKQCJM-UHFFFAOYSA-N 426.513 4.916 0 40 IJAB CCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccc(OC)cc3)c(=O)c21 64817248 QICILNGAYAPQPT-UHFFFAOYSA-N 434.565 4.579 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1N1CC=C(c2ccccc2)CC1)N1CCOCC1 67288040 JRAZDJQDAKXJBN-UHFFFAOYSA-N 433.939 4.654 0 40 IJAB O=C([C@@H]1CCCN1C(=O)C1CCCCC1)N1CCC(c2nc3ccccc3s2)CC1 72281700 ZZTYSNWUNRBIOW-FQEVSTJZSA-N 425.598 4.574 0 40 IJAB O=C(N[C@H](c1nccs1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)c1ccccc1 72341450 KRQQDLYWYYICOX-NQIIRXRSSA-N 427.520 4.805 0 40 IJAB CC(C)(C)c1ccc([C@H]2CCCN2CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 84284352 HALJTWOZLXGUNG-OAQYLSRUSA-N 449.016 4.817 0 40 IJAB O=C(OCc1c(Cl)cccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101459974 GKKJSWHQVVLNIT-AFHBHXEDSA-N 442.298 4.662 0 40 IJAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102712498 DOMCVTQHEFCIBE-FDFHNCONSA-N 436.870 4.839 0 40 IJAB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102733557 BPDUHMYHHKIDAT-DNVJHFABSA-N 432.907 4.954 0 40 IJAB CC[C@H](Oc1cccc2ccccc12)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 219341299 VBKUXAAFCILFMK-YADHBBJMSA-N 425.550 4.668 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 222606767 JNHGNFXYJKDIIR-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 223110111 OWNZSULDNKZEIY-GOTSBHOMSA-N 446.576 4.876 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 223809282 AIPWSKKKZZNEPE-OAQYLSRUSA-N 434.939 4.582 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C)c3C)cc2C)cc1 224223041 BIZIMMHUYOULAE-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)[nH]1 224485555 XYBUXRYNHSMGMM-RBUKOAKNSA-N 427.371 4.966 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224817050 RXIJVRPTVDNPSH-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224847448 RAUWFRGBVYCQAZ-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 224970837 ISHBLGLCKGMTNB-HSZRJFAPSA-N 444.616 4.681 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 225327187 WGLUINQJRNGWIV-RUZDIDTESA-N 436.596 4.884 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225594538 QSXPNCXOBGDDHE-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB COc1ccc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc2c1 225808808 XGTXCKPOTZTZBI-UHFFFAOYSA-N 443.575 4.793 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(C)cc3)no2)sc(C)c1C 408639816 ZZMKGRWABUQDPF-UHFFFAOYSA-N 431.539 4.631 0 40 IJAB Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1Cl 408655521 KWXXPXFBIWZYJE-KLDKWKSESA-N 425.912 4.675 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2[C@H](C)CCC[C@H]2[C@]1(O)C(F)(F)F 409181574 DHJVMUIRWHWTGO-HNYPWWNKSA-N 439.261 4.646 0 40 IJAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 500619331 VGCYFEPTVZETFA-FGZHOGPDSA-N 425.532 4.583 0 40 IJAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccccc1)S(C)(=O)=O 667202 BSAPOTTZWCQXNU-QGZVFWFLSA-N 426.563 4.631 0 40 IJAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCC(C)C)c(Cl)c3N2)cc1 2306789 FKDYYKLGUBCKAU-KGLIPLIRSA-N 430.858 4.591 0 40 IJAB O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1cccc(Br)c1 2393359 SBPSEGPFZKOLNU-UHFFFAOYSA-N 437.363 4.706 0 40 IJAB CSc1nc(N2CCNCC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 2400595 IQCDSUOEDQVAQF-UHFFFAOYSA-N 433.606 4.527 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OC(C)C)cc1 2417809 MOCYGNIPJUFVQA-DEOSSOPVSA-N 448.563 4.857 0 40 IJAB FC(F)Oc1ccc(-c2nnc(-c3cc4nc(C(F)F)cc(C(F)F)n4n3)o2)cc1 2802986 MYOAWEPBJBBKJM-UHFFFAOYSA-N 429.280 4.923 0 40 IJAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1 3238842 KJVDPAHCFCIPEN-UHFFFAOYSA-N 432.476 4.757 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F 3457669 DZFUELBMUBGLLL-CQSZACIVSA-N 442.516 4.588 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 3656142 GNHXDQQYANBPFF-JOCHJYFZSA-N 449.409 4.531 0 40 IJAB Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(N(C)C)cc4)c2=O)C(=O)CC(C)(C)C3)cc1 3659198 YRODHZURNPCTKA-UHFFFAOYSA-N 443.547 4.619 0 40 IJAB Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1CCC1=CCCCC1 4287895 IEAHQRFVYXQUSX-UHFFFAOYSA-N 425.573 4.823 0 40 IJAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](Sc3ncnc4[nH]cnc34)C[C@@H]12 4878461 GXCOZLNNWCHOBW-WLNKUXMVSA-N 434.565 4.558 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1 6300982 MRMQZODRQCRGQW-XMMPIXPASA-N 448.615 4.991 0 40 IJAB C[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 8778402 YPIYWTSCSAXDJS-HNNXBMFYSA-N 427.957 4.532 0 40 IJAB COP(=O)(OC)[C@@H](NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 8917398 LYNZNFUZCVUVBU-GTNGPMTGSA-N 447.510 4.876 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1Cc2ccc(C)cc2C(=O)O1 8951733 IKHUWFJGQLZQHZ-IBGZPJMESA-N 435.501 4.620 0 40 IJAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cncc(Br)c1 9119816 JORJIMHTCYUNPD-UHFFFAOYSA-N 441.763 4.894 0 40 IJAB COc1ccc2c(C)cc3nnc(S[C@@H](C)C(=O)Nc4ccc(Cl)cc4)n3c2c1 9221454 GRMRIHCAEYBQHE-ZDUSSCGKSA-N 426.929 4.972 0 40 IJAB COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccc(Br)cc1 9295564 JJIXCEAVCAZKEK-UHFFFAOYSA-N 437.293 4.940 0 40 IJAB Cc1cccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nc3ccccc32)c1 9315459 ZVSPJIYCNXRERR-UHFFFAOYSA-N 444.560 4.873 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NC1CCCC1 9549000 JMSWKXXAAYFEPX-UHFFFAOYSA-N 432.520 4.847 0 40 IJAB Cc1ccc(C)c(Sc2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)c1 9592584 VMYWJNRHSQIEQV-UHFFFAOYSA-N 437.565 4.648 0 40 IJAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 10224923 XYPVZJGGCJXXJL-LJQANCHMSA-N 443.547 4.737 0 40 IJAB Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)cc1 10337038 UZCVFKYSSPHPOG-VXKWHMMOSA-N 428.883 4.590 0 40 IJAB COc1cc(OC)c(NC(=O)CSc2c(C)nn(-c3ccccc3)c2C)cc1Cl 11604620 AAZOYMJOONTVQD-UHFFFAOYSA-N 431.945 4.891 0 40 IJAB COc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCCO)cc1F 12371125 CAVRNDBJOJSWIQ-PLRJNAJWSA-N 426.435 4.998 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1[C@@H](C)CC 12418678 DGJUSSXEGHCDGU-KRWDZBQOSA-N 437.005 4.763 0 40 IJAB CCCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2ccccc2c1=O 12555753 LEORRJXAQXTCIK-UHFFFAOYSA-N 437.352 4.548 0 40 IJAB Cc1ccc2c(C)c(CCC(=O)Nc3ccccc3I)c(=O)oc2c1 12939469 XNIPHSMMESPELD-UHFFFAOYSA-N 447.272 4.586 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccc(N2CCCC2=O)cc1 12977836 DUOFMVUWPFGCOW-UHFFFAOYSA-N 437.721 4.555 0 40 IJAB Cc1ccc(CN(C)C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1 12986567 SZQWAYISXXBTFI-UHFFFAOYSA-N 431.561 4.791 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cccc2c1=O 13012902 DGEUYBUSEGHFMH-UHFFFAOYSA-N 444.462 4.618 0 40 IJAB COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@H](C)N(C)C[C@@H]2C)C(C)=O)cc1OC 13475988 XQWITZSWWXOLEV-NOMHHCBYSA-N 438.612 4.741 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583482 WSPGEVLMCOFFRV-UHFFFAOYSA-N 434.561 4.951 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3nnc4c(-c5ccc(Cl)cc5)c(C)nn4c3C2)c(OC)c1 14164762 AYCTWCXQAMGISX-HNNXBMFYSA-N 448.910 4.683 0 40 IJAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1Cc1cc(-c2ccccc2)on1 14197347 FAKNGFDCKVHADQ-UHFFFAOYSA-N 437.499 4.618 0 40 IJAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)COc4ccccc4)ccc3O)nc2c1 14270295 CAOKKYGFMVXJST-UHFFFAOYSA-N 447.516 4.709 0 40 IJAB O=C(c1cc2c(=O)n3ccccc3nc2s1)N(Cc1ccccc1)Cc1ccccc1 15441463 ZSIGFANNQKWITI-UHFFFAOYSA-N 425.513 4.752 0 40 IJAB COc1cccc([C@@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c2nccn2C)c1 15525032 FGKDKHJSDNQQBZ-HSZRJFAPSA-N 439.581 4.544 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCc1cc(=O)c2cc(C)cc(C)c2[nH]1 15865329 WZLKJLHYZMEDTQ-UHFFFAOYSA-N 434.565 4.936 0 40 IJAB Cc1sc(NC(=O)CSc2nnc(COc3ccccc3)o2)nc1-c1ccccc1 17198098 WMMCZFWLBRVZBD-UHFFFAOYSA-N 438.534 4.811 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)CCCn4ccnc4)C3)noc2n1 19452000 ASLLTQCRCLYOAO-OAHLLOKOSA-N 449.477 4.748 0 40 IJAB COc1ccc(CC(=O)N2CC[C@@H](c3cc(COc4ccc(C(C)C)cc4)[nH]n3)C2)cc1 19696264 NMWTXXMYFOCTAX-OAQYLSRUSA-N 433.552 4.679 0 40 IJAB CN(c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 20239620 NUMFRTSEUJOUOV-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl 22275047 FIYZZAQSZPLXGC-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)o2)cc1 30947047 IQDNYSJCWNWCSR-UHFFFAOYSA-N 432.520 4.723 0 40 IJAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1 33744038 GTNXESUWDNPJAA-JLHYYAGUSA-N 429.973 4.865 0 40 IJAB Cc1nc2sc([C@@H](c3cccc(Br)c3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 36370387 WYPPPDHNUJGYLT-BFQNTYOBSA-N 435.391 4.635 0 40 IJAB COCCn1ncc2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21 48356419 ZQQZKPAQLGMSRO-UHFFFAOYSA-N 431.336 4.973 0 40 IJAB S=C(NCCc1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1ccc2nccnc2c1 58268762 YMBWJQJYCRPQJC-JOCHJYFZSA-N 443.601 4.960 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3cc(C)[nH]c3c2=O)cc1 67237063 COQDHJHBCQCPLB-UHFFFAOYSA-N 446.576 4.987 0 40 IJAB Cc1ccc2cc(C(=O)N3CCC[C@H](c4cc(C(F)(F)F)n5nc(C)cc5n4)C3)[nH]c2c1 72340950 UTNLMPCGBKLWDQ-INIZCTEOSA-N 441.457 4.866 0 40 IJAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(C(=O)c6ccccc6)CC5)(C4)C2)C3)cc1 101120080 UHHJYIWTSWJHKP-AEACUUAWSA-N 442.603 4.818 0 40 IJAB COc1ccc([C@@H]2CCCN2CC(=O)N[C@H](c2ccccc2)c2cccs2)c(OC)c1 102476780 OBOLPEWJMJSTOW-SQJMNOBHSA-N 436.577 4.808 0 40 IJAB O=C(COC(=O)CCCC(=O)NC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1 138730507 ZDWHGWDDATYGQS-UHFFFAOYSA-N 438.524 4.580 0 40 IJAB CC(C)C(NC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O)C(C)C 219187614 DPOOZDNUWDQHCH-UHFFFAOYSA-N 447.000 4.676 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(OC2CCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220551204 IKVNRNCSLWVVLX-QFIPXVFZSA-N 444.597 4.808 0 40 IJAB Cc1ccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 222830602 FXTUMXDXSRSYEA-UHFFFAOYSA-N 444.556 4.660 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223136170 KJNKHPGXCYTZQV-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224064377 VTBVSGXZPUBLDH-QHCPKHFHSA-N 445.003 4.793 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 224136238 VGQAFGLGBCLQJW-LJQANCHMSA-N 437.367 4.624 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c1 224140294 IJIKBHMOYCMQSP-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Br)s1 224591262 NLDFQDJDKGVFJV-DLBZAZTESA-N 432.368 4.788 0 40 IJAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccccc1SCc1ccccc1 224727824 HSEKRNJYNIJCEH-UHFFFAOYSA-N 432.589 4.741 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 225130815 REWZNZQRSGSLQZ-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 225155194 RFWTZGSFGAQRPV-DEOSSOPVSA-N 432.564 4.861 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225348223 GAQXGBVGSKANLY-DLBZAZTESA-N 449.016 4.773 0 40 IJAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970186 UOFLCQLDIODJCN-GOSISDBHSA-N 439.629 4.520 0 40 IJAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)cc1 257222725 DULDGGIIFPGOND-MHZLTWQESA-N 447.506 4.797 0 40 IJAB CC(C)[C@H]1O[C@H]2c3cc(CCNC(=O)OC(C)(C)C)ccc3OC(C)(C)[C@@H]2C[C@@H]1C(=O)O 257315790 VCTJDGRRZHAICH-ZSXPUABSSA-N 447.572 4.728 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)Oc3ccc(F)cc3)CC2)n1 257327552 XBUOQTWKTINSIJ-YFVAEKQCSA-N 448.542 4.844 0 40 IJAB CC(C)NC(=O)c1cccc(-c2ccccc2CC2(C(=O)N3CCCCC3)CCOCC2)c1 257335900 YMJPUZPBIMGQAU-UHFFFAOYSA-N 448.607 4.844 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 408545791 OJJHXQZAQZPQOE-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccccc2Br)ccc1NC(=O)c1ccccc1 408607741 OAWDLXIKABYZCW-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408689135 XQTHYMHUZBINTF-OALUTQOASA-N 443.330 4.892 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 409022981 BFJHIEIUNMKRMH-IBGZPJMESA-N 438.549 4.889 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Nc1cccc(N2CCN(CC3CC3)CC2)c1 512545807 XFXJKZZFXQFGQJ-GOSISDBHSA-N 426.992 4.620 0 40 IJAB CC(=O)NCCCCCC(=O)NC[C@@]1(C)CC[C@@H](C)C[C@H](O)C[C@@H](c2ccccc2)C1 643275463 QBDVSHXIXXSGLJ-ALYVEICOSA-N 430.633 4.550 0 40 IJAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1cccc(Cl)c1)C2 643559307 DGINOABUANKJFC-VWLOTQADSA-N 440.971 4.945 0 40 IJAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)C3(C)CCCCC3)CC2)C(=O)N1 643571362 ITBXHBMPVGIDTE-OAQYLSRUSA-N 440.628 4.876 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC3CCCC3)Cc3ccccc31)N2C 643577461 LNSNLEMVOVGQDR-RPWUZVMVSA-N 439.644 4.985 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2041551015 FWCXELAAYFYCSR-GYWDPFIJSA-N 432.645 4.765 0 40 IJAB O=C(Oc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 793041 XGXKUBGOEMCMOF-UHFFFAOYSA-N 428.337 4.777 0 40 IJAB Cc1ccc(C)c(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c1 920058 YDKIUIZEOWXOBO-NRFANRHFSA-N 435.593 4.831 0 40 IJAB O=C(OCC1(COC(=O)c2ccccc2)CSc2ccccc2C1=O)c1ccccc1 1391204 PXHSWFKNGFNYGH-UHFFFAOYSA-N 432.497 4.675 0 40 IJAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)c12 2094433 ATDUYAJPCYXUEC-KRWDZBQOSA-N 437.492 4.664 0 40 IJAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)cc2)cc1 2097014 JKSMWEKWIWVMGX-XMMPIXPASA-N 441.483 4.604 0 40 IJAB biogenic CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccccc2)S1 2192162 IZCMJEUFJOXAEO-QFIPXVFZSA-N 439.562 4.802 0 40 IJAB CCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 2319606 XLQUTXAXXDCQCU-RPBOFIJWSA-N 440.543 4.942 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)COc3cccc(C(F)(F)F)c3)n2)cc1 2636042 NKTMYTCUFHSGEA-UHFFFAOYSA-N 435.427 4.805 0 40 IJAB Cc1nn(C)c(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c1Cl 2730802 JHTDVWIKUMYFAY-UHFFFAOYSA-N 438.319 4.681 0 40 IJAB O=C(COC(=O)CCc1nc2ccccc2s1)NC(c1ccccc1)c1ccccc1 3249869 OKQJLUOJGNWFFB-UHFFFAOYSA-N 430.529 4.678 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643808 VRTKPDARRZKTMM-GOSISDBHSA-N 433.489 4.526 0 40 IJAB CCCCOc1ccc(C(=O)N(c2ccc(C(C)C)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 5081757 IDLUCZLAOAOQDF-JOCHJYFZSA-N 427.566 4.946 0 40 IJAB COc1ccc(CNCC[C@@]2(c3ccccc3OC)CCO[C@H](C(C)C)C2)cc1OC 5341659 OLCUFNQLHQAXSR-IZZNHLLZSA-N 427.585 4.965 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@H]1CCC[C@H](C)C1 8434831 SFKBXQJNPAPIKF-SIMVJXQJSA-N 427.328 4.752 0 40 IJAB COc1cccc2sc(N(CCCN(C)C)C(=O)CCSc3ccccc3)nc12 9151906 UBAKIRWQBRDAJZ-UHFFFAOYSA-N 429.611 4.772 0 40 IJAB COc1ccc2c(C)cc3nnc(S[C@@H](C)C(=O)N4c5ccccc5C[C@H]4C)n3c2c1 9221057 HYUGQLJNOOGNNT-CVEARBPZSA-N 432.549 4.658 0 40 IJAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)s2)CC1 9245073 ABJBRWLNTLHTIN-UHFFFAOYSA-N 428.783 4.558 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Nc1cccc(N2CCCC2=O)c1)c1ccccc1 9377577 XGSJUSARYMYULO-RUZDIDTESA-N 429.520 4.922 0 40 IJAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=S)Nc2ccccc2Cl)c1 9391156 MUWWQATZDCWMRN-OAQYLSRUSA-N 427.957 4.961 0 40 IJAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2Cl)C[S@](=O)C3)c1C 9413698 SWKSAJIOKBQTDC-MUUNZHRXSA-N 434.348 4.811 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)CCCC2 9607097 ZNRFHRPHIZWTOL-MRXNPFEDSA-N 433.581 4.523 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3O)n2CC(C)C)c1 9615072 BMUPIHULAWZVOC-UHFFFAOYSA-N 430.961 4.999 0 40 IJAB COc1cc(CCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc(OC)c1OC 9631177 PQTJZWZJNLNHKC-UHFFFAOYSA-N 446.499 4.642 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OCCO2 9631783 PPHQGKGUOGKFCB-UHFFFAOYSA-N 447.491 4.938 0 40 IJAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)CCC4CCCC4)ncnc32)c(C)c1 9661263 UAKDCETVGPUBKQ-UHFFFAOYSA-N 443.555 4.835 0 40 IJAB O=C(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1cc(Cl)ccc1Cl 10186648 LKRNOXMSNCMCLK-UHFFFAOYSA-N 429.307 4.539 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4CCCC[C@H]4C)ccc3c2=O)c1 11666917 WGWDTMBBGUPPEA-WOJBJXKFSA-N 437.536 4.816 0 40 IJAB CCc1ccc2c(c1)[C@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN31)C(=O)N2 11990395 KQKIOEMMNMQZGY-GJZUVCINSA-N 425.488 4.606 0 40 IJAB Cc1cc(-c2cncnc2-c2ccc(CNC(=O)[C@H](C)Oc3ccc(C)c(C)c3)cc2)on1 12158994 KYBCIXLCULTMEV-IBGZPJMESA-N 442.519 4.808 0 40 IJAB FC(F)(F)[C@@H]1CCCN(Cn2nc(N3CCCCC3)n(-c3ccccc3)c2=S)C1 12544203 NVNSYZAHEIKNQW-MRXNPFEDSA-N 425.524 4.625 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(C)n(C3CC3)c2C)cc1 12557245 SKAHOPZTIPMRML-UHFFFAOYSA-N 439.537 4.502 0 40 IJAB O=C(C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(OC(F)F)cc1 12980845 XTGKWWNKGFFQBL-QGZVFWFLSA-N 432.370 4.676 0 40 IJAB CCCc1ccc([C@H](NC(=O)CCn2ncc(=O)c3ccccc32)c2cccs2)cc1 13021708 MGJWMKLCQQVXLF-VWLOTQADSA-N 431.561 4.706 0 40 IJAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3F)=NN12 13750978 NKIHUUSNUUGPFZ-LJQANCHMSA-N 430.321 4.554 0 40 IJAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 13914383 BKXYZMFZUZUDJL-OAQYLSRUSA-N 444.915 4.509 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)c2ccccc2O)c1 14405077 VEMFAOFPEZBVNV-UHFFFAOYSA-N 426.476 4.699 0 40 IJAB CCOC(=O)c1sc2cccc(F)c2c1CNc1cc(OC)c(OC)cc1C(=O)OC 14700598 JSPXZBNXWBGPCO-UHFFFAOYSA-N 447.484 4.633 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c(OC)c1 15829983 MMAMDWGDCOGHQM-VQFGERMISA-N 431.916 4.751 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19294109 IEODSPFPPANROJ-YADHBBJMSA-N 447.514 4.654 0 40 IJAB O[C@H](CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCC2 19376350 IXOPVFKDFGNEIV-IZZNHLLZSA-N 429.560 4.713 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCC2)nc2c1CC(=O)N2CCCc1ccccc1 19739725 ONUIVSDPPNHYBU-HSZRJFAPSA-N 446.595 4.551 0 40 IJAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)oc2ccc(F)cc12 21339047 UKQHOBZSOAZJKX-CQSZACIVSA-N 430.501 4.553 0 40 IJAB O=C(CCc1ccc(-c2ccccc2)o1)OCc1cc(=O)n2c(n1)sc1ccccc12 23641642 WEULZXGSQSYEEZ-UHFFFAOYSA-N 430.485 4.845 0 40 IJAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 25990042 ZWNHMSFUTYRUAP-INIZCTEOSA-N 428.554 4.790 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1nc(-c2ccco2)sc1C 29881347 BOQDNSLSHHLRAS-UHFFFAOYSA-N 437.443 4.620 0 40 IJAB O=C(COc1ccc2ccccc2c1)N1CCN(Cc2csc(-c3ccsc3)n2)CC1 29892122 WXNDUNHBDDPSLA-UHFFFAOYSA-N 449.601 4.748 0 40 IJAB CC(C)Cc1nc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)no1 30790102 YIUBHKSYEFRHJU-UHFFFAOYSA-N 428.464 4.538 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3nc(-c4ccnn4C)cs3)cc(C3CC3)nc21 36616510 CJDOYCWJTICUCO-UHFFFAOYSA-N 435.557 4.527 0 40 IJAB Cc1cccc(NC(=O)CCn2c(=O)cc(C(F)(F)F)c3cn(CC(C)C)nc32)c1C 36621749 ACEJTWFCDFRNAB-UHFFFAOYSA-N 434.462 4.518 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CSc1cc(N2C[C@@H](C)C[C@H](C)C2)ncn1 49006748 BXTRQDHPIMBSEU-KBPBESRZSA-N 449.418 4.761 0 40 IJAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1ccnn1CCc1ccccc1 58208840 ZLVHUHJDVIQBCO-UHFFFAOYSA-N 433.943 4.763 0 40 IJAB COc1ccc(CN(Cc2ccc(NC(C)=O)cc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1 72341893 UMNYXDNBWZHLIP-RRPNLBNLSA-N 448.538 4.978 0 40 IJAB COCc1nc(N2C[C@H](N3CCCC3)[C@H](SC)C2)c2c(-c3ccccc3)csc2n1 95946030 CXZJHOUBQYFCAS-RBUKOAKNSA-N 440.638 4.521 0 40 IJAB Cc1ccoc1C(=O)N1CCC2(CC1)C[C@@H](CC(=O)Nc1cccnc1)c1ccccc1O2 96079941 GQBNVTGYACUOKP-LJQANCHMSA-N 445.519 4.553 0 40 IJAB CCCC(=O)NCCn1nc(C2CCN(CC3=CC[C@@H]4C[C@@H]3C4(C)C)CC2)c2cccnc21 100728205 JZXTUCFMIZXHCX-GGAORHGYSA-N 449.643 4.519 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)Oc3cccc(F)c3)CC2)n1 100738869 QGLCGMBPRMVABF-HFSMHLIXSA-N 448.542 4.844 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 222537094 QUWIOOIWRRTMJH-QFIPXVFZSA-N 430.976 4.668 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 222893365 MJGATFBMFPHSHX-GOSISDBHSA-N 430.589 4.781 0 40 IJAB COc1cccc(CN(C(=O)CSCc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 223056638 CVTVCTGSQOBPHS-IBGZPJMESA-N 442.625 4.569 0 40 IJAB CC[C@@H](NC(=O)COc1ccc(I)cc1)c1ccc2c(c1)CCCC2 223110311 SGGQROGVINFJOX-HXUWFJFHSA-N 449.332 4.816 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4ccc(F)c(Cl)c4)ccc32)cc1 223375972 DWVIWSXXWBOXTE-UHFFFAOYSA-N 444.915 4.791 0 40 IJAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223507132 ZEUYRTLJUIZXKJ-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 223607838 OTLBJIKQXYXPMR-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223868410 FXZDICWZTALWDS-XZOQPEGZSA-N 430.508 4.894 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3SC)cc2C)cc1 224014318 SSAYMXIEPRWKNN-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224039396 MTDSSODVBFBIBA-HXUWFJFHSA-N 436.596 4.666 0 40 IJAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(C)cc1 224120089 QWOCAYCANGPZHA-UHFFFAOYSA-N 435.520 4.572 0 40 IJAB COc1ccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224475423 LRXOEHKIWWDGMD-HXUWFJFHSA-N 442.625 4.508 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3cccc(F)c3)cc2C)cc1 224497708 XCKREPMMCWYQSG-UHFFFAOYSA-N 440.540 4.540 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 224611890 BYVLPPVNAZPEMY-PKTZIBPZSA-N 430.508 4.894 0 40 IJAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2ccc(F)cc2)CC1 224805463 DVAOSMDFSMPZRB-UHFFFAOYSA-N 442.585 4.820 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 225524601 VTFGIFCSFLNGSX-VWLOTQADSA-N 446.616 4.863 0 40 IJAB COc1cc(CNC(=S)Nc2ccc(Br)cc2F)ccc1OC(C)C 225531526 FFULTCCKCOFTPZ-UHFFFAOYSA-N 427.339 4.871 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 225633471 FOGWPEVHNYKWOI-VWLOTQADSA-N 448.994 4.967 0 40 IJAB COc1ccc(-c2nnsc2C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 225887838 WQFVZRKYVHDUPE-UHFFFAOYSA-N 435.509 4.563 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C[C@H]2C=CCC2)CC1 257210005 BSSQYRBLRPLWTB-QFIPXVFZSA-N 430.592 4.997 0 40 IJAB CCCn1c(CN2CCO[C@H](c3ccc(Nc4ccc(F)cn4)cn3)C2)nc2ccccc21 257231510 GHAIKPOSLDNZLR-QHCPKHFHSA-N 446.530 4.693 0 40 IJAB COC1CCC(C(=O)N2CCC(Cc3ccccc3-c3ccccc3C)(C(N)=O)CC2)CC1 257255547 KHWZHLZBDDBZMQ-UHFFFAOYSA-N 448.607 4.504 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257289794 QAEZBSHKIZSVSM-MRXNPFEDSA-N 446.881 4.982 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408645611 VBDYJKIZRIGNMN-FQEVSTJZSA-N 430.504 4.788 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1cccc2ccccc12 408662606 KMTDNPVHDILMSA-UHFFFAOYSA-N 432.520 4.865 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408664486 QZCKVAUMUIQLEI-UHFFFAOYSA-N 432.476 4.688 0 40 IJAB CC(=O)c1ccc(C(=O)N2C[C@H](C)N(C(=O)c3ccc(C(C)=O)cc3)c3ccccc32)cc1 538556257 IRCCKRFYEFUVNE-KRWDZBQOSA-N 440.499 4.788 0 40 IJAB Cc1ccc(Cl)c(OC[C@@]2(O)CN([C@H]3CC[C@H](c4ccccc4)CC3)CC[C@@H]2O)c1 585282382 ISMLWJWBLKMZPH-NBMBROAQSA-N 429.988 4.551 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCCN2C(=O)CN2Cc3ccccc3C2=O)n1 618017282 LVZMFBQNOSGDEE-RUZDIDTESA-N 443.522 4.906 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)CCc2cn(C)c3ccccc23)C1 1848355106 CBDSRCYINHTRRL-SFHVURJKSA-N 445.588 4.701 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1nc2c(s1)CCN(C(=O)CC1=CCCCC1)CC2 2055785119 GNFBSNWJNIKOEJ-UHFFFAOYSA-N 429.973 4.867 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(N)c2)sc(C(=O)Nc2cc(C)ccc2C)c1C 1222996 AVLJQXCRXJOTAZ-UHFFFAOYSA-N 437.521 4.547 0 40 IJAB COc1ccccc1NC(=O)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 1371572 SVYICEUNWRPXSB-UHFFFAOYSA-N 442.519 4.783 0 40 IJAB CC(C)CCNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2370939 ZCGSLMVUEPJZEP-UHFFFAOYSA-N 441.457 4.951 0 40 IJAB O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(I)cc1 3159338 NHXBNDKLILXYFY-XCVCLJGOSA-N 428.067 4.706 0 40 IJAB CCCCOC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1 3206479 OBKROOGSNZFOHQ-UHFFFAOYSA-N 438.476 4.652 0 40 IJAB biogenic O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1c(Cl)cc(Cl)cc1Cl 3219378 WIOAXJJWYBUTLA-UHFFFAOYSA-N 426.639 4.549 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)c(C)c1 3451103 SVZSVMZEGKVVEQ-UHFFFAOYSA-N 446.638 4.987 0 40 IJAB Fc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1Cl 8613513 VWJOMEKJRGYKFC-UHFFFAOYSA-N 429.908 4.597 0 40 IJAB CCCn1c(NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)nc2ccccc21 8745314 HOPIYHVGFBLPDE-UHFFFAOYSA-N 425.492 4.925 0 40 IJAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cccc(Oc2ccccc2)c1 8987255 CSMQTXDCSQEFDL-UHFFFAOYSA-N 432.520 4.823 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2ccccn2)c1 9187244 BOOLZFOMGSGRQF-NRFANRHFSA-N 432.863 4.908 0 40 IJAB COc1ccc([C@@H](NC(=O)c2ccccc2SCC(=O)NC(C)C)c2ccccc2)cc1 9223954 AWJRJWWOMAPNBO-VWLOTQADSA-N 448.588 4.831 0 40 IJAB O=C(COC(=O)Cc1cccc2ccccc12)Nc1nc2c(F)c(F)c(F)cc2s1 9282848 LEYYDPKUFSLLCA-UHFFFAOYSA-N 430.407 4.591 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2)NC1CC1 9514512 LPGBZZOGTOMWLT-DTQAZKPQSA-N 432.907 4.810 0 40 IJAB O=C(COc1ccccc1Cc1ccccc1)NCc1ccc(C(=O)N2CCCCC2)cc1 9578972 MXYWPXGMPRHYPN-UHFFFAOYSA-N 442.559 4.599 0 40 IJAB COc1ccc(CN(C)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1F 9592039 CAPLRKZKBUBOGW-GOSISDBHSA-N 443.569 4.767 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(Cl)c3)c2)cc1 9646123 MMSMVMFIIGUCCF-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3c(C)cc(C)cc3C)cs2)c1 9659242 AANLQWPLELIVLT-UHFFFAOYSA-N 439.537 4.519 0 40 IJAB Cc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1 9686622 ULVJUUHYWOTCMA-UHFFFAOYSA-N 435.578 4.921 0 40 IJAB C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1ccc(N2CCCCC2)cc1 9727375 QFKHDNHXRYDEQU-OAHLLOKOSA-N 443.598 4.853 0 40 IJAB CCOc1ccc(C(=O)c2cnc3ccc(F)cc3c2S(=O)(=O)c2ccccc2)cc1 9847434 NSXOSCGHKIFRSK-UHFFFAOYSA-N 435.476 4.836 0 40 IJAB COc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1 9950914 SSDYOVYNHRVFSA-CQSZACIVSA-N 433.537 4.889 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(C)c2)c1 9971076 BHCZNVJJMCIVBA-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(CCc1ccc(-c2ccccc2F)o1)N1CCC(C(=O)N2CCCCCC2)CC1 10027929 ZRFBFEINFLMTGS-UHFFFAOYSA-N 426.532 4.660 0 40 IJAB Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)s2)c1C 10211168 LYVNGBASOQCGRJ-CQSZACIVSA-N 442.566 4.789 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cccc(O)c3)=NN12 10214175 NPMYOWWKQRVZEW-HXUWFJFHSA-N 441.915 4.538 0 40 IJAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 11115382 JSWMMWJSAPKOKU-UXHICEINSA-N 431.920 4.995 0 40 IJAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(Cl)c1 11614686 BAOUXTBRHJMZJI-LJQANCHMSA-N 431.319 4.597 0 40 IJAB CCOc1cc(C(=O)N2CCN=C2SCc2ccccc2F)cc(OCC)c1OCC 11757748 COMJANVJENSPHP-UHFFFAOYSA-N 446.544 4.767 0 40 IJAB COc1cc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)nc(C)n1 12226168 GKPUYQSBLIIZIZ-UHFFFAOYSA-N 446.532 4.590 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1)c1ccncc1 12237342 QSCJWBNHKGZEGJ-UHFFFAOYSA-N 432.549 4.927 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCCc1ccccc1 12676296 JPVWKNJTEBDYQH-UHFFFAOYSA-N 443.330 4.983 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)NCc3ccccc3)C3CCCCC3)cc2c1 12708392 CRUDZGXRDTUPRS-UHFFFAOYSA-N 433.552 4.971 0 40 IJAB O=C(CCN1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(N2CCCC2=O)cc1 12759489 OGNSZXZATPDSLK-HXUWFJFHSA-N 434.565 4.589 0 40 IJAB Cc1sc2nc([C@H](C)Sc3nnnn3-c3ccc(C(C)C)cc3)[nH]c(=O)c2c1C 13112466 WTUHCZJFHSFTNJ-ZDUSSCGKSA-N 426.571 4.554 0 40 IJAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(NCc3cccs3)c2c1C 13137496 FRISASDBYXNPIB-UHFFFAOYSA-N 430.599 4.836 0 40 IJAB Cc1cc(-c2cc(=O)n([C@H](C)C(=O)Nc3cccc4c3CCCC4)nc2-c2ccco2)on1 13226194 CHFDWHNOGFGUGI-MRXNPFEDSA-N 444.491 4.545 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)c(C(=O)O)c1OC 13552579 KLFLEULUQSYIPS-DVECYGJZSA-N 430.460 4.644 0 40 IJAB COC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)c1cc(=O)oc2c(OC)c(OC)ccc12 13724538 URGPYAPIWDPUNX-CQSZACIVSA-N 437.275 4.616 0 40 IJAB CC(=O)Nc1ccc(CC(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)cc1 14137676 LRRXZCMZBSUHBE-UHFFFAOYSA-N 441.325 4.869 0 40 IJAB Cc1cccc(C)c1OC[C@H](O)Cn1c([C@H](C)NC(=O)c2ccccc2)nc2ccccc21 14289750 WFJQRSYCRDLQMM-RBBKRZOGSA-N 443.547 4.584 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2ccc(Br)cc2)c(OC)c1 15829531 XEKWDGHDRSVTBP-IBGZPJMESA-N 446.341 4.793 0 40 IJAB CCOc1ccccc1Cc1ccc([C@@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)nc1 19690341 GIBAFBUVBZALEY-RUZDIDTESA-N 449.639 4.898 0 40 IJAB COc1ccc(CN2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1OC 19705138 DAEFMKJNCMOGLM-QGZVFWFLSA-N 427.932 4.649 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CC[C@@H]2[C@H]1CCCC(=O)N2Cc1ccccc1 19713128 XBCPFRXNPNLXGR-CLJLJLNGSA-N 446.570 4.784 0 40 IJAB CCN(CC)CCNc1ncnc2c1sc1nc(N3CCCCC3)c3c(c12)CCCC3 20065466 AYGYFUWECHGFHD-UHFFFAOYSA-N 438.645 4.862 0 40 IJAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccccc1 20452615 UNGNRUGEPGCIHC-QHCPKHFHSA-N 440.540 4.673 0 40 IJAB COc1ccc(-n2c(SCc3nc4ccccc4o3)nc3ccccc3c2=O)cc1OC 21251600 APSVUBUTTBGPHN-UHFFFAOYSA-N 445.500 4.836 0 40 IJAB O=C(OCc1nc(-c2cccnc2)no1)c1cccnc1Nc1cccc(C(F)(F)F)c1 21331775 ARBUGIBPVROURT-UHFFFAOYSA-N 441.369 4.646 0 40 IJAB O=C(COc1cccc(Cl)c1)NN1C(=O)c2ccccc2N[C@@H]1c1ccccc1Cl 22028326 DODYXYYUCVBDKD-NRFANRHFSA-N 442.302 4.670 0 40 IJAB c1csc(-c2nc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)no2)c1 30025418 MZVIODYJPJIIGZ-GFCCVEGCSA-N 431.568 4.589 0 40 IJAB O=C(CSCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)N1CCCCC1 33047572 PAWJPBNSHNGNFC-UHFFFAOYSA-N 433.986 4.551 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2cccc(OC(F)(F)F)c2)cc1 35684728 QYBBDHKXGOTCNU-QGZVFWFLSA-N 446.385 4.629 0 40 IJAB c1cnc2ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)cc2c1 58175033 PPJZGJVYNHZXRF-UHFFFAOYSA-N 432.549 4.743 0 40 IJAB CCN([C@H](c1ccc(Br)cc1)c1cccnc1)S(=O)(=O)c1ccccc1 72313066 SZJJKOFKIZUJLS-HXUWFJFHSA-N 431.355 4.644 0 40 IJAB C[C@H]1Cc2cc(C(=O)N3CCC(c4ccc(Nc5ccc(F)cn5)cn4)CC3)ccc2O1 72374237 CXFHOMQCXBJCDM-INIZCTEOSA-N 432.499 4.703 0 40 IJAB Cc1nc(C[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc(Nc2ncc(C)s2)n1 72382936 JXBQXJLYYHGHND-INIZCTEOSA-N 425.533 4.528 0 40 IJAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)Nc1nnc([C@@H]2CCCO2)s1 79464616 AEMJPCDJMHNGFK-KGLIPLIRSA-N 442.368 4.847 0 40 IJAB COCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(OC)ccc21 100873151 QGEXGHAYWNTUQE-XDOYNYLZSA-N 432.954 4.967 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1NC(=O)c1cccc(Cl)c1 107579672 ZHWZSSNAEIBBKS-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)Oc1ccc2ccccc2c1)c1ccc(S(C)(=O)=O)cc1 219351805 ZZKXOTJINQIKQJ-XZOQPEGZSA-N 425.550 4.668 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 223080896 JULMODXLUJKNJO-NRFANRHFSA-N 432.564 4.861 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3cccc(Cl)c3C)o2)cc1 223403621 DZQUQBJTBQPLFR-UHFFFAOYSA-N 432.929 4.623 0 40 IJAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)o1 223632727 AXTPRYSKISUKFU-LEWJYISDSA-N 427.957 4.658 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 224049836 IYIQIXVSKYBBGC-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 224313071 NBLAOTAIMIGFKU-LJQANCHMSA-N 442.575 4.692 0 40 IJAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1cccc(CN2CCCCC2)c1 224672529 BAIFGPBETQNFDM-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 224694503 BQBMWYLWFRUPNF-LJQANCHMSA-N 430.976 4.588 0 40 IJAB COc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224978262 BNEBRPDSPKWXBW-NRFANRHFSA-N 436.596 4.721 0 40 IJAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4ncccc4C)CC3)C[C@@H]1C(C)(C)O2 257311642 UKKONFJEPMBBEK-NZQKXSOJSA-N 436.552 4.570 0 40 IJAB O=C(NCC1CCOCC1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 257325558 WTMXZODLGXXELD-UHFFFAOYSA-N 429.507 4.514 0 40 IJAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)o1 408564095 XQMAQVAUZRRHEQ-UHFFFAOYSA-N 432.398 4.554 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 408671156 KBJGNVQKHRQOIP-FOZARLDVSA-N 440.543 4.621 0 40 IJAB CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409109696 JKZFFPOAKZOQBK-NRFANRHFSA-N 437.492 4.550 0 40 IJAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)OCC(C)C)C3=O)o2)cc1 409209976 KDTWVXLWQPIBNP-YVLHZVERSA-N 431.535 4.975 0 40 IJAB Cc1cccnc1Nc1ccc([C@@H]2CN(C(=O)CCc3c[nH]c4ccccc34)CCO2)nc1 585260851 RHZYSGJRNTUQBY-DEOSSOPVSA-N 441.535 4.543 0 40 IJAB CC(C)N(CCOc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1)C(C)C 585270387 CECUTYLBSFGJEG-HHHXNRCGSA-N 440.628 4.590 0 40 IJAB Cc1cnc(Nc2cccc([C@H]3CN(C(=O)C45CC6CC(CC(C6)C4)C5)CCO3)n2)s1 2037834687 CKQZKERAUCTAAJ-GXYHREHHSA-N 438.597 4.706 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(CC3CCCC3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242687 ICGHJZULFATDBM-JQOLTRQRSA-N 431.584 4.655 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 924160 LGGLKEOKODDIEW-MBSDFSHPSA-N 449.620 4.707 0 40 IJAB Cc1nc2ccc(NC(=O)NCc3ccccc3)cc2c(=O)n1Cc1ccc(Cl)cc1 930644 KKTYEDHBNFMMJF-UHFFFAOYSA-N 432.911 4.728 0 40 IJAB Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccccc1Br)CC(=O)N2 1509730 YUGMBFINTBFQPC-JOCHJYFZSA-N 435.321 4.941 0 40 IJAB CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1cnccn1 3355801 DQUGKCCMKRENMB-OAQYLSRUSA-N 444.564 4.844 0 40 IJAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cc3oc4ccccc4c3cc2OC)CC1=O 3364889 ZDNXFOSAOSWFJQ-INIZCTEOSA-N 444.487 4.985 0 40 IJAB O=C(Oc1ccc(Oc2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3418112 KXZPICAULNPJOW-UHFFFAOYSA-N 437.517 4.873 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NC3CCCCC3)cc2c1 6177869 QXJFXUHZZPYXST-UHFFFAOYSA-N 434.609 4.749 0 40 IJAB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 6878447 KLDJINFSAYLSOP-UHFFFAOYSA-N 436.368 4.948 0 40 IJAB O=c1c(Cc2ccccc2)c(O)[n+](-c2ccc(Cl)cc2)c2ccc(-c3ccccc3)nn12 8384860 IWBZPYCFDYYNCV-UHFFFAOYSA-O 440.910 4.588 0 40 IJAB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 8443755 WMUPALIDPDIEPM-CSYJRXFASA-N 426.538 4.909 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)NCCCc4ccccc4)c(C)c13)CCC(C)(C)O2 8765432 HRLKEHHMNUIKBT-UHFFFAOYSA-N 449.547 4.505 0 40 IJAB biogenic Cc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)n1Cc1ccco1 8848118 ATBQDIPPQYLVRI-ZHACJKMWSA-N 431.536 4.637 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)sc(C)c1C 8951739 DETLOOIULVYZME-LJQANCHMSA-N 435.501 4.858 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)cc2)cc1OCCC 9195059 ZOBICYLEKHLGPW-UHFFFAOYSA-N 445.903 4.985 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(Cl)cc1)S2 9295109 PFUZHFMVSQFOJD-VQTJNVASSA-N 441.988 4.844 0 40 IJAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(F)cc1 9327935 JWENRGFOPABXAZ-UHFFFAOYSA-N 425.529 4.870 0 40 IJAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccs3)=NN12 9462747 GCCIRIYKILDFFF-KRWDZBQOSA-N 432.387 4.866 0 40 IJAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9466576 CMUQMWOAXADYCP-CQSZACIVSA-N 443.941 4.736 0 40 IJAB O=C(NCCc1nnc(SCc2ccccc2F)n1-c1ccccc1)c1ccccc1 9526157 NIZGPFRMRBXDHK-UHFFFAOYSA-N 432.524 4.671 0 40 IJAB CCCCc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CCOCC3)n2)cc1 9708852 SQWDADXADDPBPB-UHFFFAOYSA-N 434.544 4.547 0 40 IJAB O=C(NC[C@H](c1cccs1)S(=O)(=O)c1cccs1)Nc1cccc(Cl)c1 9741633 DDYPJOZSJGRDAQ-OAHLLOKOSA-N 426.972 4.800 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cccc(NC(C)=O)c3)nc3ccccc32)cc1 9966752 FVLMUOHBRNLXMO-UHFFFAOYSA-N 446.532 4.723 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)cc1)N(CCCN(C)C)C3=O 10233083 HVPFIKROVALGMX-HXUWFJFHSA-N 445.346 4.905 0 40 IJAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCC[C@H](c5nnc6n5CCCCC6)C4)cc3c2C1 11546682 BKAMMNOWSUPWRZ-MJGOQNOKSA-N 431.584 4.630 0 40 IJAB O=C(CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1)c1ccccc1 11691719 PNIMEKPAWKFWRZ-MOSHPQCFSA-N 442.496 4.775 0 40 IJAB CC(C)C(=O)N1CCCc2cc(-c3csc(N(C)C(=O)COc4ccccc4)n3)ccc21 12220035 VXYFWWRQYKSNTG-UHFFFAOYSA-N 449.576 4.787 0 40 IJAB CC[C@H](NC(=O)CSc1nnc(Nc2ccccc2OC)s1)c1ccc(C)cc1 12607837 FIJNNUFPDTYOFP-INIZCTEOSA-N 428.583 4.958 0 40 IJAB C[C@@H](Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)C(=O)Nc1cccc(F)c1 12647952 MYJSCJHPZLRBBQ-UZLBHIALSA-N 425.529 4.988 0 40 IJAB Cc1ccc(Cl)cc1N(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1cccs1 12871136 HTKXRAHOGYVCKQ-QGZVFWFLSA-N 449.001 4.864 0 40 IJAB O=C(c1cnn(-c2ccc(Cl)cc2)c1)c1ccccc1OS(=O)(=O)c1ccccc1 12960435 NPRUTHANMZTZBH-UHFFFAOYSA-N 438.892 4.524 0 40 IJAB COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc(Br)c1O 13057199 ZQDREWPPWCMBKJ-BQYQJAHWSA-N 447.354 4.901 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1 13566512 ZEQNENYNOMMZED-UHFFFAOYSA-N 438.516 4.760 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc21 13610531 LNRVDPKMHZQLGM-UHFFFAOYSA-N 446.878 4.713 0 40 IJAB COCCCN1COc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2C1 13722702 QCOCRJYFTDYUSS-UHFFFAOYSA-N 446.297 4.536 0 40 IJAB biogenic CCn1c(SCC(=O)NCc2ccccc2)nc2c(-c3ccccc3)csc2c1=O 16845068 UIGYDMUNQNCPLT-UHFFFAOYSA-N 435.574 4.553 0 40 IJAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c1 17095551 MEMOUOSTYFITPL-UHFFFAOYSA-N 427.570 4.977 0 40 IJAB Cc1ccccc1CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 18107034 MJXQAHWFBJSSLK-UHFFFAOYSA-N 444.556 4.808 0 40 IJAB Cc1ccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)CC2)cc1 19209305 KKGBCQSYSXCNLQ-VQTJNVASSA-N 444.570 4.961 0 40 IJAB CNc1cc([C@H]2CCCN(C(=O)c3oc4ccccc4c3C)C2)nc(-c2cccnc2)n1 19566118 YREFOFSULOAXHS-SFHVURJKSA-N 427.508 4.655 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC(C)(C)C)cc3c2)cc1C 20447954 DMUFMNOPKWVXSN-UHFFFAOYSA-N 446.594 4.572 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(Cl)c(Cl)c1 20611494 CKSLQQNMHSOIOU-UHFFFAOYSA-N 430.129 4.845 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)N(C)c3ccccc3)nn1-c1ccccc1)C2 20739593 FAVSEJSVYFZCNF-UHFFFAOYSA-N 425.488 4.737 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2)c1ccccc1 21973859 REMZHYFRFLTBKI-GOSISDBHSA-N 430.504 4.520 0 40 IJAB CC(C)C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O)c1ccccc1 21991693 HNQNCMNLDYVOGH-HOFKKMOUSA-N 443.547 4.510 0 40 IJAB O=S(=O)(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)c1cccc2ccccc12 22767523 LLYKLSRTZVYOIG-DEOSSOPVSA-N 448.613 4.979 0 40 IJAB COc1cc(CNCCc2ccccn2)cc(Br)c1OCc1ccccc1 25259874 DEXWDKIUXPSURK-UHFFFAOYSA-N 427.342 4.764 0 40 IJAB Cc1nc(C)c(-c2nnc(SCC(=O)N3CC[C@H](C)Sc4ccccc43)o2)s1 25459406 OANOHHZXEMSXCW-NSHDSACASA-N 432.596 4.820 0 40 IJAB O=C(CN(C1=NCCS1)c1ccc(Br)cc1)c1ccc(OC(F)F)cc1 27788704 NTIVKXDCPHHBOR-UHFFFAOYSA-N 441.297 4.843 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)cc1OC 35684813 NFNXMKMRXSJBAY-INIZCTEOSA-N 444.850 4.531 0 40 IJAB O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 49401860 RGUIGYCISSLTHX-UHFFFAOYSA-N 440.906 4.594 0 40 IJAB O=C(Cc1c(F)cccc1Cl)N1CCC(Oc2nc3c(F)cc(F)cc3s2)CC1 49435189 NCOBXTFTKMBFSY-UHFFFAOYSA-N 440.874 4.980 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccccc1F 57489305 OTPHETHGNBWMSI-UHFFFAOYSA-N 447.463 4.595 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1 58444966 HTETXOYEFIIAOP-UHFFFAOYSA-N 430.002 4.822 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)cc1Cl 59176261 SOARSEWYYABYDY-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB C[C@@H](NC(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1)c1ccc2c(c1)NC(=O)CO2 65521240 KOZJKOVQSRMOAH-OAHLLOKOSA-N 440.519 4.808 0 40 IJAB COc1ccc(Cn2cnc3sc(-c4nc(-c5cccc(C)c5)no4)c(C)c3c2=O)cc1 67260282 OZVIECSSOFPOHU-UHFFFAOYSA-N 444.516 4.849 0 40 IJAB COc1ccc(NC(=O)c2ccc(CN3C[C@@H](C)C(=O)N(C)c4ccccc43)cc2)cc1 72305660 KIBATBZHDHJDMM-GOSISDBHSA-N 429.520 4.567 0 40 IJAB O=C([C@@H]1CC=CCC1)N1CCC2(CC1)C[C@@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 72327346 LSBXNAQJELHBLU-CJAUYULYSA-N 437.971 4.889 0 40 IJAB Cc1cc(-c2cnc(N[C@@H](C)c3ccccc3)nc2-c2ccc(N3CCOCC3)nc2)on1 72337002 VFJWKTVPRVTVMF-SFHVURJKSA-N 442.523 4.512 0 40 IJAB COC(=O)N1CCc2ccc(F)cc2[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 77200043 XFUBVKVXYFFSBB-MRXNPFEDSA-N 430.785 4.802 0 40 IJAB O=C(Nc1ccc(-c2nc3cc(Br)ccc3s2)cc1)N1CCC[C@H](CO)C1 84421769 FYOBZLSBJCALJA-ZDUSSCGKSA-N 446.370 4.962 0 40 IJAB C[C@H]1CCCCN1Cc1ccc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)cc1 84692306 BAOBRBGIULZCKK-IBGZPJMESA-N 428.536 4.961 0 40 IJAB Cc1cnc(CNC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cn1 96154468 XHBYZDQDZNKXIB-UHFFFAOYSA-N 427.489 4.647 0 40 IJAB C[C@H](O)c1cccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)c1 101192265 NGFZCYZIFJLMFQ-KCTSRDHCSA-N 436.459 4.911 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccc(C)cc1C 102343768 JCLQKYFSLLCXOZ-LNMJFAINSA-N 439.533 4.588 0 40 IJAB CC[C@@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220581981 QVHZGWKBSBBWGJ-GOTSBHOMSA-N 430.614 4.752 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222485868 PKZWYOUUQVQBMV-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 223129467 LJYHRTGWXFGKFL-XMMPIXPASA-N 434.967 4.659 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223282282 SQMJBWSPWNJMMR-SFHVURJKSA-N 427.759 4.743 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 223568079 HUHPJDOKBBOCCL-UHFFFAOYSA-N 444.329 4.626 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223595624 JARVUSIOCHTPEB-XMMPIXPASA-N 432.564 4.942 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@H](C)C(=O)NC2CCCC2)cc1 223812422 IUJQWWUGWWPBLL-JOCHJYFZSA-N 436.596 4.775 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224039033 FEIANTRWCUHKDD-GOSISDBHSA-N 430.976 4.668 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)C(C)C)c(C)c1 224401691 XGLDDIRTVGITMG-QHCPKHFHSA-N 428.598 4.669 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1cccnc1 224595143 COOCKIOYOYOZHP-RPWUZVMVSA-N 441.560 4.767 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224641281 WFTNHGKGIKGHQS-HSZRJFAPSA-N 444.978 4.930 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 224675280 BIQGUFBCGMCIFQ-GOSISDBHSA-N 428.960 4.585 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 224878976 DQAPUFNRQVVVSN-QHCPKHFHSA-N 442.625 4.508 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccc(Cl)cc2)cc1 225097932 VSAYVKSLZIPGGE-QNGOZBTKSA-N 440.952 4.540 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225649493 SBIQJVVNKGUJAR-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB C[C@@H]1CCC[C@@H](Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)[C@@H]1C 245231880 LQYMXUQRAHDLAB-SGKSFWKYSA-N 448.007 4.904 0 40 IJAB CCN(CC)C(=O)CN1CCC[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 257220262 DKFDNVRRBZPYRK-FQEVSTJZSA-N 433.518 4.739 0 40 IJAB Cc1cccnc1Nc1cccc(C2CCN(C(=O)c3ccc4c(c3)C[C@@H](C)O4)CC2)n1 257233121 GNXGHFRYPYBIJP-GOSISDBHSA-N 428.536 4.872 0 40 IJAB CCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cc(Cl)ccc2C)n1 408692823 WGHCGLVVRYXYSO-UHFFFAOYSA-N 433.737 4.798 0 40 IJAB Cc1ccc(C)c(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(F)cc2)c1 408699258 VUXONUBBLBDXKG-UHFFFAOYSA-N 429.451 4.730 0 40 IJAB CCOc1ccc(N2C(=O)/C(=C/c3c(OC)ccc4ccc(OC)cc34)N(C)C2=S)cc1 409030343 FLVSANBEKFEKCJ-JCMHNJIXSA-N 448.544 4.860 0 40 IJAB CCC[C@@H](C)NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 409412144 RZTSNYIMROPPKZ-OAHLLOKOSA-N 443.396 4.802 0 40 IJAB O=C(NC[C@](O)(c1ccccc1)C1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1 575611313 DUBYDGABRAANTM-VWLOTQADSA-N 427.972 4.582 0 40 IJAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCN(Cc3ccnc4ccccc34)C2)c1 607854952 BNAKLLYGXHVYIY-NRFANRHFSA-N 439.563 4.756 0 40 IJAB O=C(Nc1ccc(Oc2cccc(F)c2)c2ccncc12)[C@@H]1CCN(CC(F)(F)F)C1 1125780131 DGUZZCRFMVJJHC-CQSZACIVSA-N 433.405 4.989 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1nc2c(s1)CCN(C(=O)/C=C/c1cccs1)CC2 2055785430 WYKMJPUWLYZVRI-BQYQJAHWSA-N 443.981 4.751 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 865964 RWEPLADJJRKTBX-HIFRSBDPSA-N 439.800 4.983 0 40 IJAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccc(F)cc1 876608 KABPYMTVTNCRRD-UHFFFAOYSA-N 434.496 4.716 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1C 1224909 DRMJYVNPZDTJAB-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(C)C)cc3)C2)cc1Cl 1363648 ZGYAXXBIQVNPHY-GOSISDBHSA-N 434.989 4.811 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 1508336 RBASCXWZXHCOJJ-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB CCCCCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2099348 ZPCKPGQHIZGUAT-QPPBQGQZSA-N 435.955 4.696 0 40 IJAB biogenic Cc1c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCCC3 2150462 CDACOWDXVDLDMM-IBGZPJMESA-N 443.540 4.825 0 40 IJAB biogenic CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(C)cc3s2)c1 3217371 OHHFTHMIQUFTQY-UHFFFAOYSA-N 437.974 4.541 0 40 IJAB COc1ccc(CNC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)cc1 3438089 WHQDCMMLIMQYAT-QPPBQGQZSA-N 434.561 4.866 0 40 IJAB Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)s2)c(C)c1 3451472 MEEIZAVBSDLFGH-CQSZACIVSA-N 442.566 4.789 0 40 IJAB COCCNC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O 8995472 OFGCMXHTJLMALP-UHFFFAOYSA-N 439.895 4.782 0 40 IJAB COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1OC 9135399 HGAWWQVKNDBVKZ-UHFFFAOYSA-N 432.476 4.576 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 9309244 JIPDXZSIQMRQFP-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1 9586603 RNTFJOIKOGNBCS-VGOFRKELSA-N 440.465 4.924 0 40 IJAB CCc1ccccc1NC(=O)CNC(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C 9952997 CNLJNQSJEWSWEX-UHFFFAOYSA-N 441.535 4.610 0 40 IJAB CCc1ccc2c(c1)[C@@]1(Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN31)C(=O)N2 12130185 HPNHTGFEJNSXNI-ZEQKJWHPSA-N 425.488 4.606 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)COc1ccc(Cl)cc1Cl)Nc1ccccc1 12808961 CYGJKBKMLJWREY-UHFFFAOYSA-N 433.291 4.633 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)cc1Br 12874281 CAEWHDCRJOFKLE-JTQLQIEISA-N 438.265 4.516 0 40 IJAB COC(=O)c1ccc(CN(C)Cn2nc(Nc3ccccc3Cl)sc2=S)cc1 13018301 OSKGMTCSXAEJKJ-UHFFFAOYSA-N 434.974 4.947 0 40 IJAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(F)c1 13117847 NZJXLEMLIWNYLD-QGZVFWFLSA-N 431.533 4.584 0 40 IJAB O=C(NCc1ccc(Cl)cc1Cl)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 13147767 POTNDWXYSKOKJZ-UHFFFAOYSA-N 442.298 4.926 0 40 IJAB COc1cc2c(cc1OC)CN(c1ncnc3c(-c4ccc(Cl)cc4)nsc13)CC2 13561520 CCPKYASHOBJQGH-UHFFFAOYSA-N 438.940 4.987 0 40 IJAB COc1cc([C@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccc(C)cc1 13567774 FQNSZLASWFMWNF-HXUWFJFHSA-N 441.483 4.865 0 40 IJAB CCN(CC)Cc1ccccc1CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 16783961 DMRULVQZPBWLQU-UHFFFAOYSA-N 439.563 4.706 0 40 IJAB COc1cccc(-n2c(SCc3nc(-c4ccccc4)no3)nc3ccsc3c2=O)c1 16842997 JSKCYPGQJTVSOV-UHFFFAOYSA-N 448.529 4.798 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2Cl)CC1 17097841 AMHWPTFGYYZYDW-BJMVGYQFSA-N 432.351 4.704 0 40 IJAB CSCc1c(C(=O)NCC(=O)Nc2ccc(Br)cc2C)oc2ccccc12 17958448 IKLJEAFWUMXZSO-UHFFFAOYSA-N 447.354 4.735 0 40 IJAB Cc1ccc(-c2ccc(C[C@@]3(C(=O)N(C)C)CCCN(C(=O)c4ccncc4)C3)cc2)cc1 19212447 CCSPARCELWIIAH-NDEPHWFRSA-N 441.575 4.610 0 40 IJAB CCOc1ccc(CC(=O)N2CCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)CC2)cc1 19532811 WGJPTJAZTSRNIN-UHFFFAOYSA-N 431.458 4.929 0 40 IJAB COc1ccc(OC)c(C(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1 19551036 QQVFQZGPPSSKMJ-CYBMUJFWSA-N 433.430 4.619 0 40 IJAB Cc1nc(C2CCNCC2)ncc1-c1nc(N2CCC(C)CC2)ncc1-c1ccc(F)cc1 19552650 FPFXBCVFNVFHHI-UHFFFAOYSA-N 446.574 4.751 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)s1 19560083 ZGWMWRRBXLBADC-OAHLLOKOSA-N 437.491 4.922 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19578783 HKLSQNYBTTUOKI-RBJSKKJNSA-N 430.592 4.783 0 40 IJAB O=C(Nc1sc2c(c1[C@H](c1ccccn1)N1CCOCC1)CCCC2)c1ccccc1 20192903 NGILJVYBLDUJKV-QHCPKHFHSA-N 433.577 4.696 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccccc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448460 DLXYGGUTFMXAJE-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB CC(C)c1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 22388109 KINVWFIANIBPRA-UHFFFAOYSA-N 448.894 4.887 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1cccs1 22391391 ADTGAHWIJNQSBI-UHFFFAOYSA-N 432.542 4.592 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 23119121 ZCMDKRKBEUABRK-UHFFFAOYSA-N 438.940 4.796 0 40 IJAB CCNC(=O)COc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1 24762539 KIYBHLDBTNHTNJ-UHFFFAOYSA-N 429.929 4.539 0 40 IJAB CCOC(=O)N1CCC[C@H](C(=O)Oc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)C1 24828644 UYVBFGLITNBFPZ-SFHVURJKSA-N 435.476 4.542 0 40 IJAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 25727757 MALPGJOYJHWJDJ-UHFFFAOYSA-N 449.894 4.569 0 40 IJAB CCN1C(=O)COc2ccc(NC(=O)c3oc4cc(Br)ccc4c3C)cc21 28404396 CZLMJVRGUGUPRC-UHFFFAOYSA-N 429.270 4.501 0 40 IJAB Cc1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)ccc1Br 28831352 FUGTYDOAPLOBPK-UHFFFAOYSA-N 437.750 4.927 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(CC)c3ccccc3C)n2C)cc1 29493388 ODEMXGMDAJRTHE-UHFFFAOYSA-N 437.613 4.782 0 40 IJAB O=C(O)c1cc(/C=C/c2cc3ccccc3nc2N2CCOCC2)nc2cc(F)ccc12 31855908 QHQNUIKXMMTYSV-FNORWQNLSA-N 429.451 4.627 0 40 IJAB COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H](C)Oc3ccccc3F)n2)cc1 32622970 MUOXPRLQTFUDTG-HNNXBMFYSA-N 433.439 4.957 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2C(=O)C[C@H](c3cccc(Oc4ccccc4)c3)NC2=O)c1 32721832 GVNRNJSRAZKVHN-HSZRJFAPSA-N 443.503 4.717 0 40 IJAB CCOc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 33068237 XQEGXHGAKKWTGA-UHFFFAOYSA-N 449.894 4.578 0 40 IJAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc(OC)cc(OC)c1 33792772 YXTNJCWOSKXQMB-UHFFFAOYSA-N 448.548 4.866 0 40 IJAB CC[C@H](OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 34930423 WJDHCLOFZSSEQT-IZLXSDGUSA-N 444.619 4.922 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(C)nc3onc(-c4ccc(F)cc4)c23)c1 36613272 YAZNPLDXILVVKJ-AWEZNQCLSA-N 435.455 4.846 0 40 IJAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(F)cc4Cl)cnc23)cc1 38651690 YTAYGTIXIWOODB-UHFFFAOYSA-N 427.888 4.865 0 40 IJAB COc1cc(/C=C/C(=O)O[C@@H](c2nccn2C)C(F)(F)F)cc(Cl)c1OCC(C)C 40040289 FYIJFRAZTAWDJM-QWNKOJSDSA-N 446.853 4.977 0 40 IJAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c1 40717788 JWOWFJKNLAOTOO-HXUWFJFHSA-N 437.584 4.811 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1ccc(Br)cc1 59475490 QQFRSHFFDGJZMK-UHFFFAOYSA-N 429.236 4.557 0 40 IJAB Clc1cccc(-c2noc([C@H]3CC34CCN(Cc3nc(-c5ccco5)no3)CC4)n2)c1 69652391 NFEPIBORBCULLI-MRXNPFEDSA-N 437.887 4.803 0 40 IJAB COc1ccc(NC(=O)C(=O)c2ccc(C)cc2)cc1NC(=O)c1ccc(Cl)cc1F 71981493 AYYHUSWWHRBYOE-UHFFFAOYSA-N 440.858 4.870 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccn2)CC1 72345110 JJDNVBZTZPMEEL-UHFFFAOYSA-N 441.575 4.740 0 40 IJAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)NCC(C)(C)c2cccc(Br)c2)C1 78939313 MDQNHNJCGXAWKP-YOEHRIQHSA-N 439.394 4.536 0 40 IJAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1cccnc1 95116844 VOUJVHDOBMWBHK-JOCHJYFZSA-N 442.906 4.941 0 40 IJAB CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 101931629 SHYRRKJDDPPDAL-ZNIOLIJQSA-N 435.998 4.779 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1OC 138162480 CKCCJNWOLOERID-UHFFFAOYSA-N 425.266 4.731 0 40 IJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 219354340 XFWFHMOCIQKZGW-QFIPXVFZSA-N 431.492 4.714 0 40 IJAB CCOc1cccc(NC(=O)[C@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220697158 OIMBMUOXUUJYHL-SFHVURJKSA-N 445.368 4.575 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 222563246 GTZUHTWEMFDUHM-NZQKXSOJSA-N 426.626 4.852 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 222892230 PEGMFLDDRGSJTA-QFIPXVFZSA-N 430.976 4.613 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222949511 FKEZKWFYXXOCPM-SFHVURJKSA-N 433.017 4.907 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 223548308 QZRMOCYACKBFBE-NRFANRHFSA-N 432.564 4.595 0 40 IJAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 223792062 ZVVQUHPFKNSDBQ-OYDLWJJNSA-N 448.592 4.638 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 224551624 AXGRWQAHLVZZBU-VWLOTQADSA-N 432.564 4.725 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C)cn1 224558054 RYOOBTGSXARBIE-DNQXCXABSA-N 441.560 4.761 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 224569869 PVFQCZCUTVQJRC-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C)cc1C 224640256 YXJRTEFXBPBUNO-DEOSSOPVSA-N 436.596 4.591 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225451545 SRWYFWXWCPWFOV-HSZRJFAPSA-N 438.612 4.739 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225595758 AMYUVZQVBVVOJW-SANMLTNESA-N 428.576 4.540 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)c1 225922414 JXQPOZWENZSODZ-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN(C(=O)c4c(C(C)C)noc4C)C3)n2)s1 257214144 CKSRXOBQEINHBN-OAHLLOKOSA-N 440.573 4.679 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccccc5)o4)C3)on2)cc1 257231323 GGEGHJLRFYPIJU-HXUWFJFHSA-N 443.503 4.949 0 40 IJAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OCC)n(C[C@H](O)CC)n1 257261220 LGFQFQMFNMGPDZ-GOSISDBHSA-N 438.524 4.874 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1Cl 260592297 SKQCWKYCWLHUCW-LAUBAEHRSA-N 437.005 4.707 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)c1 408706155 WJJGXGXFSXPCPX-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1ccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1 409105739 ODIKLIBRXBUJOH-UDWIEESQSA-N 425.506 4.562 0 40 IJAB CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccccc4)ccc3O2)cc1 585266867 ACASCRVZUHWTSV-MUUNZHRXSA-N 443.543 4.912 0 40 IJAB COc1ccccc1N1CC[C@H](CNC(=O)c2cc3cc(Br)ccc3s2)C1 1584379610 AGUIHTQEBAHLSU-CQSZACIVSA-N 445.382 4.929 0 40 IJAB CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1 900529 KIJJNFREUXFPDN-UHFFFAOYSA-N 430.961 4.636 0 40 IJAB Cc1nc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 1357291 YZIYLZVNQHGIOY-CQSZACIVSA-N 439.560 4.618 0 40 IJAB COc1ccc(Cl)cc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccco1 1379909 USCLWYVADWUINB-OAQYLSRUSA-N 442.899 4.982 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 2107723 DOXHEFQFXXKRCK-DEOSSOPVSA-N 441.483 4.604 0 40 IJAB biogenic CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(C)nc3sc4c(c23)CCCC4)cc1 2635722 JWABVGZTOMRFKZ-GFCCVEGCSA-N 440.594 4.956 0 40 IJAB Cc1c(CCC(=O)NC[C@@H]2CCCO2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 5346481 ZPEAPORZIRRWHA-INIZCTEOSA-N 425.525 4.681 0 40 IJAB COc1ccccc1-n1c2c(cc(C(=O)Nc3ccccc3C)c1=O)C(=O)CC(C)(C)C2 8757273 OTKXNQVVMWEVFG-UHFFFAOYSA-N 430.504 4.562 0 40 IJAB CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 9262769 CGSSFXKMYNKVSA-LICLKQGHSA-N 434.876 4.553 0 40 IJAB COc1ccc2nc(NC(=O)CSc3nnc(-c4ccco4)n3CC(C)C)sc2c1 9329082 PPLLUCXPXAQNCP-UHFFFAOYSA-N 443.554 4.543 0 40 IJAB CCCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)c1 9409035 XJMUOODERQCNIM-XMMPIXPASA-N 435.524 4.543 0 40 IJAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)Cc2ccccc2)cc1OC 9426364 NLISOQLIYYFGGT-RUZDIDTESA-N 427.504 4.983 0 40 IJAB CCc1ccccc1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O 9426988 KQGZBDJPMCKHEI-UHFFFAOYSA-N 426.925 4.717 0 40 IJAB CCOC(=O)c1c(CSc2nnc(Cc3csc(C)n3)o2)nc2ccccc2c1C 9493204 RLMLQRDPDMXECT-UHFFFAOYSA-N 440.550 4.751 0 40 IJAB Cc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccc(Br)cc2)n1C 9496472 PKBKVDOAOCELAW-AWEZNQCLSA-N 445.386 4.523 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC[C@H]5CCCC[C@H]54)c(=O)c23)s1 9537286 ZEMQJXGEXVGUJT-NVXWUHKLSA-N 427.595 4.676 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(Cl)cc3Cl)o2)cc1 9666121 JAYWKNIPEJFECB-UHFFFAOYSA-N 438.336 4.503 0 40 IJAB CCc1ccc([C@@H](NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c2cccs2)cc1 9981109 CCWCQMZQMBCEKI-JOCHJYFZSA-N 443.528 4.672 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc(Cl)c1Cl)S(C)(=O)=O 10313845 GNDAXJUGMFRDKI-NSHDSACASA-N 435.760 4.748 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(C)cc2C)cc1 10449726 OYRNXOOYVOKIOK-NRFANRHFSA-N 448.588 4.785 0 40 IJAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)CC1=O 10462092 QCAPGRCXKBTNQY-HNNXBMFYSA-N 448.350 4.833 0 40 IJAB COc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCCCCC1 12062302 TWCHDHNXSMZIRK-UHFFFAOYSA-N 439.581 4.619 0 40 IJAB COc1cccc(-n2c(SCc3c(F)cccc3Cl)nc3c(c2=O)SCC3)c1 12140664 DRDKVUMICHDFIE-UHFFFAOYSA-N 434.945 4.974 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1OC 12495582 YYVUZJGYXZNHJB-FQRUVTKNSA-N 444.487 4.717 0 40 IJAB Cc1cccc(N2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@H]2C)c1 12630667 FANPYBKYEYLWDK-ATIYNZHBSA-N 441.575 4.594 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CC[C@@H]1Cc2ccccc2NC1=O)c1ccccc1 12820994 LONBEWPPBNICRX-GHTZIAJQSA-N 441.531 4.707 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccc(OC)c1)N2 12845752 SGTKAQYEFNTGPF-WDYCEAGBSA-N 436.478 4.957 0 40 IJAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)[C@H]1CCCN(C(=O)c2cccs2)C1 12855019 GFJIDAOXRPCOOE-OXJNMPFZSA-N 428.554 4.707 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2cccc(Cl)c2)cc1 13095363 FYRVCKRTAJVEDX-CALCHBBNSA-N 443.927 4.548 0 40 IJAB COC(=O)c1c(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)sc(C)c1C 13096880 MKCBNRRWUHHPJY-UHFFFAOYSA-N 438.505 4.691 0 40 IJAB Cc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2cc(-c3ccccc3)sc2n1 13117570 FRSCPPMXWFQEHW-UHFFFAOYSA-N 446.557 4.744 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N3CCCc4ccccc43)cc2)S(C)(=O)=O)cc1 13649629 CMTHYTQHGQQIHZ-UHFFFAOYSA-N 434.561 4.554 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713417 DAILMXZZGXQFEN-KRWDZBQOSA-N 448.894 4.851 0 40 IJAB CC[C@H](C(=O)Nc1cccc(Cl)c1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714822 HGFFFLZLUJVTEN-OAHLLOKOSA-N 435.760 4.830 0 40 IJAB CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(Br)cc2)cc1OC 14000860 BVEBTWMFEVRDSB-INIZCTEOSA-N 442.313 4.516 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)c(F)c1F 14270052 RLVFCXXHDPSFIX-UHFFFAOYSA-N 441.431 4.502 0 40 IJAB O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12 16431549 XPUDMYLMIWOOCR-UHFFFAOYSA-N 425.326 4.687 0 40 IJAB O=C(C[C@@H]1SC(c2cc3ccccc3oc2=O)=NC1=O)Nc1cccc(Cl)c1Cl 18992478 YQEUTYPYPSRTFY-HNNXBMFYSA-N 447.299 4.517 0 40 IJAB O=C(Cc1ccccc1Cl)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376516 IKIVRFQVCOBBQA-UHFFFAOYSA-N 432.911 4.887 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCCN(Cc5ccccc5F)C4)ccc23)n1 19742575 UEFJHELKWRXETO-LJQANCHMSA-N 430.531 4.792 0 40 IJAB Cc1nc(CC2CCN(Cc3cnc(C)s3)CC2)cc(NCc2ccccc2F)n1 19758858 NIHNQDUJJLAFIG-UHFFFAOYSA-N 425.577 4.756 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCCC[C@H]1c1ncc(C(=O)N(C)C)c(C)n1 19765592 QWAHHEZCDVHYIM-DEOSSOPVSA-N 444.579 4.890 0 40 IJAB Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 19796591 ZJPYNDSUUAYEPY-NSHDSACASA-N 443.912 4.509 0 40 IJAB Cc1cccc(N2CCN(C(=O)C3CCN(Cc4cccc(Cl)c4)CC3)CC2)c1C 20100378 FPAIRMKYRZJORA-UHFFFAOYSA-N 426.004 4.518 0 40 IJAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(F)cc1 20453105 XFCFRKYECDKKFO-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB COc1ccc(-c2noc(CN(C(C)(C)C)S(=O)(=O)c3ccc(C(C)C)cc3)n2)cc1 22257045 WIWSZUUCMJMSRD-UHFFFAOYSA-N 443.569 4.858 0 40 IJAB O=C(CN1CCN(Cc2csc3ccccc23)CC1)Nc1c(Cl)cccc1Cl 22931500 UQUKYXZWELMGTO-UHFFFAOYSA-N 434.392 4.964 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccc(Br)s2)cc1 23134451 RCJQJLRHVXLDJS-UHFFFAOYSA-N 435.343 4.553 0 40 IJAB Cc1ccc(CN(CCc2ccccc2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)s1 23200340 JAJCASPQYJBWTD-UHFFFAOYSA-N 439.558 4.597 0 40 IJAB CCOc1ccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)cc1 27970694 SYVNUWPIQQCAOR-UHFFFAOYSA-N 428.330 4.962 0 40 IJAB COc1ccc(-c2cc(NC(=O)CCc3c(C)nn(C)c3C)ccc2OC(F)F)cc1 32862229 FIOBNZOCDDKXRR-UHFFFAOYSA-N 429.467 4.885 0 40 IJAB CN1CCN(c2ccccc2NC(=O)CSC(c2ccccc2)c2ccccc2)CC1 36773726 TWTSUHRFFMHEIE-UHFFFAOYSA-N 431.605 4.900 0 40 IJAB Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1 40086859 YGWPYOQCKAGFMA-UHFFFAOYSA-N 427.548 4.642 0 40 IJAB COc1ccccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCC2 44892475 QTQVBYDLLJQGPB-DEOSSOPVSA-N 432.564 4.806 0 40 IJAB COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1Cl 57215314 ZFVPMHPOQDRFME-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3)n2)cc1 59737040 CENACGQMPJVCLZ-UHFFFAOYSA-N 437.912 4.860 0 40 IJAB CSc1sc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)nc1C 64314923 HFPUFIIAABCWML-UHFFFAOYSA-N 431.608 4.991 0 40 IJAB O=C(Nc1ccsc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnccn1 67336047 WSRSFABNNKYQGX-UHFFFAOYSA-N 426.807 4.715 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3cc(Cc4ccccc4)cc(C)n3)C2)cc1 72356181 BUCDKDOZYWCUTB-XMMPIXPASA-N 427.548 4.959 0 40 IJAB O=C(NCCc1ccccn1)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1 96154334 UQSIRASADTZNOM-UHFFFAOYSA-N 428.423 4.656 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)cc1Cl 98073013 GLJVNWIGYSAJJU-UHFFFAOYSA-N 444.656 4.931 0 40 IJAB CN1C(=O)[C@H](S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H]2C[C@@]1(C)Oc1ccc(Cl)cc12 102025708 NVYQXKDCLHGHIJ-JXHRLWIKSA-N 447.984 4.534 0 40 IJAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@@H](c4cccc(OC)c4OC)C3=C(O)C2)cc1 102738885 GKMTWSNGBRALMJ-SZNDQCEHSA-N 448.479 4.724 0 40 IJAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(Cl)cc1Cl 105093615 FFYXLPBJLASGGX-INIZCTEOSA-N 427.740 4.750 0 40 IJAB COc1ccc(C)cc1NC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 108231024 BJWKOLAZINHKHP-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 222491944 RWMXSFMYWOJZQP-VWLOTQADSA-N 448.994 4.885 0 40 IJAB CCOc1ccccc1N(CCCC(=O)N[C@@H](CC)c1ccc(C)c(C)c1)S(C)(=O)=O 222615710 LHDHPIPWCCZAIH-NRFANRHFSA-N 446.613 4.516 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 223269306 BPBHLATZAURISH-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 223660687 BHWGVNIIWZCINZ-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)cc1 223826247 PXAVOJRWJCJOIF-UHFFFAOYSA-N 430.614 4.906 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2C)c(C)c1 223972157 WLNWWLMUDNJGLN-HXUWFJFHSA-N 436.577 4.946 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224197963 CXAMLLZQDUBVOJ-LJQANCHMSA-N 430.976 4.525 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3Cl)cc2)c1 224554857 PWHDHVLRJUMLPC-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 224668942 PGIODZNYDMADJX-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224996432 LXJBVVGYOUVPGB-RBUKOAKNSA-N 430.976 4.831 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)cc1 225329315 XVINQWZVCCUXCM-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB Cc1ccsc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225604946 SMYSYNFXCUMYIQ-UXHICEINSA-N 440.569 4.592 0 40 IJAB COC(=O)c1ccc(C)c(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)c1 225856219 RIDJEIBVHTYEHA-UHFFFAOYSA-N 428.554 4.555 0 40 IJAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225876403 UXUOHAPYLSQUEN-KRWDZBQOSA-N 432.486 4.700 0 40 IJAB O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@H](Cc2cccc3[nH]ncc23)C1 257220599 DLIUNWTWRHHFHG-LJQANCHMSA-N 426.520 4.638 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cnc3ccccc3c2)C1)C1(c2cccc(F)c2)CCCC1 257246649 IVCNPQLPPJLDMM-NRFANRHFSA-N 432.539 4.903 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 257333567 YCCYQBAEAGJQPF-CYFREDJKSA-N 436.571 4.826 0 40 IJAB O=C1N(CC2CC2)CC[C@]12CN(C(c1ccccc1)c1ccccc1)C[C@H]2c1cccnc1 306136951 QHGPRPYRTHWFAX-LITSAYRRSA-N 437.587 4.899 0 40 IJAB O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(Br)c2ccccc12 408600012 QVJCCYCBGUJIHH-UHFFFAOYSA-N 440.322 4.982 0 40 IJAB C[C@H](NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)c1ccccc1 408663922 PRODDBHMHRAPOJ-FQEVSTJZSA-N 430.504 4.552 0 40 IJAB O=C(CCCOc1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408705978 RWDYAPYTORUJKT-UHFFFAOYSA-N 426.866 4.867 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1cc(Cl)cc(Cl)c1 409271542 MKLHDJRBQZMBJP-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)cs1 409358791 GUGUBBUGPUEISS-UHFFFAOYSA-N 433.628 4.536 0 40 IJAB CCN1CCN(Cc2cccc3[nH]ccc23)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 585183628 REZDYXKONQJCIF-XMMPIXPASA-N 438.575 4.753 0 40 IJAB COC(=O)[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)c1ccc(Cl)c(F)c1 1630837613 VEJJRLKJPLZNJJ-JOCHJYFZSA-N 449.869 4.733 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@H](Cc4ccc5nccn5c4)CC3)CCOCC2)c1 1848352714 VQZQWATWBFEAFJ-QHCPKHFHSA-N 445.607 4.871 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1O 915895 QMEJDXRQXVMKSU-UHFFFAOYSA-N 446.532 4.688 0 40 IJAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1C[C@H]1CCCO1 953989 HKUHKRJFLLZKRF-XXBNENTESA-N 439.968 4.946 0 40 IJAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c1 3217092 IQHRRMMSPXUDDJ-UHFFFAOYSA-N 435.863 4.569 0 40 IJAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(Nc3ccccc3S2)S1 3671247 BJQTWPBQPOWFHS-KRWDZBQOSA-N 436.356 4.708 0 40 IJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5 4706350 XCHXXLHWYKBVFJ-COZVTYPLSA-N 446.628 4.544 0 40 IJAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)c1 4787062 BMOZRXAWPVJNGG-XMMPIXPASA-N 440.503 4.981 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1 8623959 FDSVLKLXQITVLJ-FGZHOGPDSA-N 435.568 4.502 0 40 IJAB biogenic,in-vitro COc1ccc(CNC(=O)[C@@H](C)Sc2ncc(-c3ccc(Br)cc3)[nH]2)cc1 8724161 DXOSIIFACJDFBE-CYBMUJFWSA-N 446.370 4.645 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 8961525 IPLKUHKLPLEICE-UHFFFAOYSA-N 442.924 4.973 0 40 IJAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c(C)c1 9168100 JXESSNWQUHVJHT-UHFFFAOYSA-N 444.597 4.820 0 40 IJAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9219704 GECGZWLXVVRTGE-QGZVFWFLSA-N 445.441 4.580 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(CC)cc1)S2 9295092 UUYXOBVSMSUVQO-FGZHOGPDSA-N 435.597 4.753 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccccc1)c1cccc(C)c1 9368699 MVJWMQBCUUJEAZ-UHFFFAOYSA-N 444.560 4.910 0 40 IJAB Cc1ccc(C)c(-n2c(S[C@H](C)C(=O)NC3CC3)nnc2-c2cccc(Cl)c2)c1 9581194 REOOFXPGQGYMNW-OAHLLOKOSA-N 426.973 4.964 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(C)c2)n2nc(-c3ccccc3C)nc2N1 9638010 WDDMLKBXBBQOPZ-QHCPKHFHSA-N 436.519 4.885 0 40 IJAB CN(C)CCCn1c(-c2ccc(Cl)cc2)c(CC(=O)O)s/c1=N\c1ccccc1 9703546 IGUGKNOURNFHAC-GYHWCHFESA-N 429.973 4.681 0 40 IJAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9904204 LJLFPPCINTYZFX-OAHLLOKOSA-N 430.913 4.547 0 40 IJAB COc1ccc2oc(-c3csc(NC(=O)c4cc(OC)c(OC)c(OC)c4)n3)cc2c1 10882485 ZBKQIGJZZICLJW-UHFFFAOYSA-N 440.477 4.843 0 40 IJAB CCN1CC[C@]2(CCC1=O)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1O2 12086558 IUEBFAWKDRAGAN-WMZHIEFXSA-N 446.469 4.730 0 40 IJAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN(C)Cc1ccc(F)cc1 12594974 WEXOQWYOGVKDLS-UHFFFAOYSA-N 426.513 4.801 0 40 IJAB O=C(Nc1cccc2c1CCCC2)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12936835 FVIHEIGPKDSHJH-UHFFFAOYSA-N 432.973 4.646 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(C(=O)N(CC)CC)c2)cc(OCC)c1OCC 13009676 YWMCJFUQFGWXPK-UHFFFAOYSA-N 428.529 4.617 0 40 IJAB COc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 13009744 QJHHFCSZAMHXFQ-UHFFFAOYSA-N 428.496 4.592 0 40 IJAB O=C(CSc1nnc(-c2ccccc2O)o1)Oc1ccc(OCc2ccccc2)cc1 13121853 OQHSWXPUCGOBBO-UHFFFAOYSA-N 434.473 4.719 0 40 IJAB aggregator COc1ccccc1N1CCN(c2nc(SC)nc(Cl)c2-c2ccccc2)CC1 13561571 KLCAIEKQZANXQY-UHFFFAOYSA-N 426.973 4.854 0 40 IJAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1cccc(C(F)(F)F)c1 14152689 FDVFIFKKKVKGNS-UHFFFAOYSA-N 427.379 4.537 0 40 IJAB C[C@@H](NC(=O)COc1ccc2ccccc2c1Br)c1ccc2c(c1)OCCO2 14275475 UFYMWNUBXRXYKR-CQSZACIVSA-N 442.309 4.630 0 40 IJAB CC(C)(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 14666349 SMGXUBSKBHMHNE-UHFFFAOYSA-N 430.548 4.974 0 40 IJAB COc1ccc(CCNCc2cc(Br)cc(Br)c2OC)cc1 16216604 ZXHWAGXOVAKOAT-UHFFFAOYSA-N 429.152 4.561 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(Cl)c2Cl)cc1 16309573 ONVFZQGGBMLFDG-UHFFFAOYSA-N 441.380 4.510 0 40 IJAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 16575619 BMYOGWHRKAUFKY-UHFFFAOYSA-N 427.309 4.606 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)c1 17010521 SVXAUJQSMMRXAQ-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@H](O)c3cn(C)c4ccccc34)CC1)O2 19125728 JIISLOFLWBEPRP-GOTSBHOMSA-N 440.971 4.524 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2cc(C(F)F)c3c(C)noc3n2)C1 19134220 KVCIZLXTFKZJNF-OAHLLOKOSA-N 445.466 4.571 0 40 IJAB Cc1ccc(-c2cccc(C[C@]3(C(=O)NC(C)C)CCN(C(=O)c4ccccn4)C3)c2)cc1 19212590 TUHXXVFMNQGVED-MUUNZHRXSA-N 441.575 4.657 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCN2S(=O)(=O)c2cn(C(C)C)nc2C)n1 19691368 RJSOHKRRAOEDDY-QFIPXVFZSA-N 442.560 4.808 0 40 IJAB COc1ccc2c(CN3CC[C@H](c4cc(COc5ccccc5F)[nH]n4)C3)cn(C)c2c1 19704360 VGYLELAMLHGFAZ-KRWDZBQOSA-N 434.515 4.618 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C(=O)C3CCCC3)CC2)sc1CCOc1ccccc1F 19738723 UULZJRUHUXPWAA-XMMPIXPASA-N 446.588 4.602 0 40 IJAB CCc1nc(CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)cs1 24007928 USLUHTZHOXXDHW-CQSZACIVSA-N 447.651 4.827 0 40 IJAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCN4CCOCC4)ncnc32)cc1Cl 24102720 CXYMYMIUTTUPCQ-UHFFFAOYSA-N 447.970 4.793 0 40 IJAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N(C)C3C4CC5CC(C4)CC3C5)cc2)cc1 24689656 UFUXBABVCPMZFO-UHFFFAOYSA-N 438.593 4.757 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 30847668 SYDKHPPWWFBCRO-SFHVURJKSA-N 440.540 4.591 0 40 IJAB CCN(CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Cc1ccc(Cl)s1 32718911 KNMIDRFRXSSBLO-GOSISDBHSA-N 434.989 4.748 0 40 IJAB Cc1ccc([C@@H](NC(=O)CSc2nc(N)c3ccsc3n2)c2cccs2)cc1 32841113 MHDKLWBURFCAPU-QGZVFWFLSA-N 426.592 4.641 0 40 IJAB CCc1cccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(F)cc4)nc23)c1 40484868 KICCNKALTBISTR-UHFFFAOYSA-N 440.478 4.656 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(-n4nccc4C)c3)c2)c1 58162364 IZOUMDAUZLRPIK-UHFFFAOYSA-N 446.532 4.542 0 40 IJAB Cc1sc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)nc1-c1ccc(F)cc1 72014858 JOTCVCSPFYUXFZ-UHFFFAOYSA-N 449.511 4.735 0 40 IJAB COc1ccc(CC(=O)N(CCCN(C)C)C(c2ccccc2)c2ccccc2)cc1OC 72232421 NJMQMUXRSWJNNH-UHFFFAOYSA-N 446.591 4.816 0 40 IJAB COC(=O)c1ccc([C@@H](CC(=O)NCc2ccccc2)c2c[nH]c3cccc(OC)c23)cc1 85880058 NCRPHUOJDGUYES-OAQYLSRUSA-N 442.515 4.802 0 40 IJAB biogenic Cc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1F 101095041 FNQJNNIKMVESKZ-XIOXLVNTSA-N 445.922 4.858 0 40 IJAB Cc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 197695137 KPHZLBPAMNJRLC-KDSDTBODSA-N 434.564 4.627 0 40 IJAB CC[C@H](C(=O)N1CCCc2ccccc21)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220705174 DEAIFBSHLMYNQD-GOSISDBHSA-N 441.380 4.517 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 222564243 ZUCSYVZBOLZTRM-URXFXBBRSA-N 440.653 4.993 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223240281 DWWXOQHGSWIHCS-SFHVURJKSA-N 443.758 4.579 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 223791892 CLYSQDVDHCOYFC-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCC 224453584 DIYJAJPJTUYTLU-OAQYLSRUSA-N 445.401 4.715 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224514540 HJTXEFYMJQRUFS-OAQYLSRUSA-N 438.612 4.595 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cncc3ccccc23)C1)C1(c2ccccc2F)CCCC1 257292902 QNKMBSUGIXELEM-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB CN(CCCc1nc(N2CCC[C@@H]2c2cccc(F)c2)ncc1C(=O)O)c1ccccc1 257306086 SSVKZTDODCLQOQ-HSZRJFAPSA-N 434.515 4.724 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(F)c3)cc2)cc1Cl 408610019 UHZGDSZGIVGYPG-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408674404 ZULVPMWKNSILGV-BQGSHDAWSA-N 440.543 4.621 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409028316 LWXUZUOHRIINRX-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB O=C(O)CN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409145422 QCGRHTUXJIEPAQ-WSDLNYQXSA-N 442.496 4.964 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 409213317 UKMQLOACQGMYRI-UOEVCUDDSA-N 425.506 4.644 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCCNC3=O)CC2)cc1 643565367 XVONXSNRWNWFJR-UHFFFAOYSA-N 448.607 4.919 0 40 IJAB C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Cc1nnc(O)c2ccccc12 1280173259 ZKAMZTGTUYFTOQ-QFIPXVFZSA-N 429.442 4.521 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)cc1C(C)(C)C 1889092466 NBSCQNVTFNMHQL-UHFFFAOYSA-N 430.614 4.511 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2cccnc2)cc1 877857 XDGRPXRXEANOMV-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2 2092780 APRROCUMRVKTDW-MRZGDXHCSA-N 427.522 4.820 0 40 IJAB COc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(Cl)cc3)n2)cc1 3282475 UUAGOWLGGDSBOW-NYYWCZLTSA-N 428.897 4.667 0 40 IJAB O=C(OCc1ccc(Br)cc1)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 3303626 SHBRJXKURRKQHR-PMACEKPBSA-N 442.353 4.888 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nnc(Nc3cccc(C)c3C)s2)c1 3347206 PVOLXLSAORMNNY-UHFFFAOYSA-N 430.555 4.647 0 40 IJAB Nc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1 4124754 JFNJOUBGJAFDBY-HSZRJFAPSA-N 441.314 4.583 0 40 IJAB CCOCCCNC(=S)N(Cc1cccs1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6195361 JAAMLYOYPFKIIX-UHFFFAOYSA-N 443.638 4.510 0 40 IJAB COc1ccc(CC(=O)N(C)[C@@H](C)c2ccc(-n3cnc4ccccc43)cc2)cc1OC 8720492 GZYPKFTTWNNRDW-SFHVURJKSA-N 429.520 4.805 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)Cc2nc(N)c3c4c(sc3n2)CCCCC4)c(C)c1 8747276 BETAHNPPOVPQOL-UHFFFAOYSA-N 437.613 4.538 0 40 IJAB COc1ccc(CNC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)c(OC)c1 8791192 RLNITHZXTDDKDW-UHFFFAOYSA-N 449.503 4.731 0 40 IJAB biogenic CCc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(OC)cc3OC)c3ccccn23)cc1 9316709 CBMFPJJLVGHKSB-UHFFFAOYSA-N 443.503 4.584 0 40 IJAB O=C(COc1ccccc1F)Nc1c(C(=O)c2ccc3c(c2)OCO3)oc2ccccc12 9328405 UPLJOKNHGCXMOL-UHFFFAOYSA-N 433.391 4.549 0 40 IJAB Brc1cccc2sc(N3CCN(c4nc5ccccc5s4)CC3)nc12 9381981 HMSKHDNMBBTHGE-UHFFFAOYSA-N 431.384 4.995 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(c3ccccn3)CC2)cc1 9512381 JSOKLEACFCWRPB-UHFFFAOYSA-N 440.547 4.520 0 40 IJAB CN(C)C[C@@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccccc1 9578940 UJCKRQHKBWNBEE-JOCHJYFZSA-N 430.577 4.693 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)cc1 9727347 NHMVLYVWVMTPSN-UHFFFAOYSA-N 448.573 4.853 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1 9819801 SMJSQQZNEYGLSN-UHFFFAOYSA-N 449.001 4.967 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 9891779 DOGGQWYDALWGDY-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB COc1cc(C(=O)COC(=O)c2cccnc2Sc2ccccc2)ccc1OC(F)F 9980575 VVSJRWGNLYSHID-UHFFFAOYSA-N 445.443 4.883 0 40 IJAB Fc1cccc(-n2c(SCc3ccccc3C(F)(F)F)nnc2N2CCOCC2)c1 10200963 MMAZQBORGXGNFL-UHFFFAOYSA-N 438.450 4.554 0 40 IJAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 10328064 WGRKRBOOINZMPO-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 10330404 FHBBOJHDGNFERR-IBGZPJMESA-N 438.549 4.889 0 40 IJAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)c12 11527485 SNOBGQBBUXXJJT-UHFFFAOYSA-N 428.404 4.889 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)Cc3cccc(OC)c3)cc2n1 12230104 BEHHXMHAPDPITL-LJQANCHMSA-N 446.473 4.615 0 40 IJAB COC(=O)c1ccccc1NC(=O)CSc1nc2cc(Cl)c(C)c(Cl)c2o1 12372431 STUMLWQVOWCFEO-UHFFFAOYSA-N 425.293 4.960 0 40 IJAB COc1cc(CC(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)cc(OC)c1OC 12751064 LZZVCNAJAHRQBW-OVALSLBJSA-N 443.543 4.668 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12797812 DGFINYODXCLKNS-UNOMPAQXSA-N 435.871 4.540 0 40 IJAB C[C@@H](NC(=O)CCSCc1cc2c(cc1Br)OCCO2)c1ccccc1 12930728 PGJIXYDOWPUJBB-CQSZACIVSA-N 436.371 4.721 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494515 LWXWNIUITJBJNG-NRFANRHFSA-N 448.571 4.633 0 40 IJAB Cc1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3 13514140 WGMBASUMUYNVHD-NRFANRHFSA-N 449.503 4.762 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 14083509 HBAYWMHBWYSLEQ-QHCPKHFHSA-N 431.536 4.557 0 40 IJAB Clc1ccccc1OCc1nnc(SC[C@H]2COc3ccccc3O2)n1C1CC1 14201374 ONLBWVQGBVNYIK-OAHLLOKOSA-N 429.929 4.778 0 40 IJAB COc1ccccc1NC(=S)NC(=O)c1cc2ccccc2c(Br)c1OC 14269993 LLTNIHVSPAIIMO-UHFFFAOYSA-N 445.338 4.746 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1 14786072 VUMQCGUTFLJBGP-UHFFFAOYSA-N 444.375 4.889 0 40 IJAB COC(=O)c1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1 15107315 LKWXUWAYFBXDCH-OAHLLOKOSA-N 425.437 4.513 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(I)c2)c1 16637058 FTIIKHVWMOMCOH-UHFFFAOYSA-N 442.684 4.936 0 40 IJAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 18006676 ZTJMXKJXJKCFMB-VJBWXMMDSA-N 448.906 4.708 0 40 IJAB O=c1[nH]c2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c(O)c2ccccc2[nH]c1=O 18240762 FAIYIIQEOYDBRL-UHFFFAOYSA-N 444.874 4.614 0 40 IJAB COc1ccc(CCC(=O)N2CCC(c3noc4nc(C)cc(C(F)(F)F)c34)CC2)cc1 19569010 CRZLQLXVJABEMH-UHFFFAOYSA-N 447.457 4.897 0 40 IJAB Cc1nn2c(ncc3c(=O)n(-c4ccc(Br)cc4)ccc32)c1-c1ccc(F)cc1 19821317 ODTASCVKOTZGJF-UHFFFAOYSA-N 449.283 4.910 0 40 IJAB CC(C)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19939619 UTRNJWPFXRRSRT-UHFFFAOYSA-N 444.626 4.676 0 40 IJAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1 20228809 JHUDPRIWBSYOQZ-UHFFFAOYSA-N 432.501 4.728 0 40 IJAB CC(C)CC(=O)Nc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)c(Cl)c1 20468493 SCROVZJFHAPAHD-UHFFFAOYSA-N 439.991 4.534 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(Cl)c2)n2c1nc1ccccc12 20675756 XSDHGWQQPZWKMZ-RTWAWAEBSA-N 439.943 4.995 0 40 IJAB Clc1ccc(COc2ccc(Br)cc2CNn2cnnc2)c(Cl)c1 22111682 NWHHBELWNJGLTC-UHFFFAOYSA-N 428.117 4.670 0 40 IJAB S=c1oc(-c2ccc(Cl)cc2)nn1CN1CCN(Cc2ccc(Cl)cc2)CC1 22918053 LVMSOWGAYCWZSD-UHFFFAOYSA-N 435.380 4.955 0 40 IJAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Oc1ccc2c(C)cc(=O)oc2c1 23396764 GAYOUXWYNRAMGG-UHFFFAOYSA-N 425.437 4.804 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1nnc(-c2ccco2)s1 24926456 VGPJZECVASDQJG-QMMMGPOBSA-N 428.695 4.620 0 40 IJAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCC[C@H]1c1nnc2ccccn12 29073038 DJSZDGUTYUVLHR-INIZCTEOSA-N 426.398 4.985 0 40 IJAB CS(=O)(=O)c1ccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 32855982 GKSOJVIJUYDPFN-UHFFFAOYSA-N 439.577 4.575 0 40 IJAB COCCn1c(SCC(=O)NC2c3ccccc3-c3ccccc32)nc2ccccc21 32857701 DMAWNSPJPHHDDH-UHFFFAOYSA-N 429.545 4.661 0 40 IJAB CC[C@@H](NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)c1ccc(Br)cc1 37117669 DZLJUNKISDORGX-RTWAWAEBSA-N 427.342 4.981 0 40 IJAB CC(=O)Nc1cc(NC(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)ccc1F 40132650 COBITSVDRGNHQQ-UHFFFAOYSA-N 428.895 4.730 0 40 IJAB Cn1ccnc1-c1nc(NC2CCN(Cc3ccccc3)CC2)ncc1-c1cccc(F)c1 57775462 ODBGLEADSUFYGH-UHFFFAOYSA-N 442.542 4.760 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2sccc2-c2ccc(F)cc2)cc1 58138916 KYJSMOJIMKMTPM-UHFFFAOYSA-N 446.569 4.515 0 40 IJAB CC(=O)c1c(C)n(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12 64987333 PBAPEDYHYDLLLC-SANMLTNESA-N 434.536 4.827 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3F)n(-c3ccccc3)c(=O)c2[nH]1 67236765 AMOQYAWRAPDPIB-UHFFFAOYSA-N 442.903 4.546 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H]4CCOC(C)(C)C4)c(C)c3cc2c1C 70666489 OTUKANUYMRTLGH-KRWDZBQOSA-N 425.525 4.779 0 40 IJAB biogenic CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)COc1ccccc1 72370644 KQQZHKUVDLZBCR-GOSISDBHSA-N 436.577 4.654 0 40 IJAB COc1cc(CCC(=O)N2CCC[C@H](c3[nH]c4ccccc4c3-c3ccncc3)C2)on1 72396416 TZLZVNLCOGKOBF-SFHVURJKSA-N 430.508 4.565 0 40 IJAB COC(=O)Cc1ccccc1NC(=O)c1cc(-c2ccccc2C)nc2c1cnn2C(C)C 78974704 XTZKPGRTUFNVAR-UHFFFAOYSA-N 442.519 4.955 0 40 IJAB O=C(c1cccc(C(F)(F)F)c1)N1CCC(Oc2ncccc2Br)CC1 96096947 LNAARKLFJOXSON-UHFFFAOYSA-N 429.236 4.547 0 40 IJAB COC(=O)c1ccc(COc2ccc([C@@H]3C=C(c4ccccc4)Nc4ncnn43)cc2)cc1 102157051 BJWXWZVPFSZPMJ-DEOSSOPVSA-N 438.487 4.700 0 40 IJAB CCOC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 167309287 IOUDSMHEYZSUQF-UHFFFAOYSA-N 432.343 4.716 0 40 IJAB O=S(=O)(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)c1cccc(F)c1 208006531 QBWMCWIFDOZXJJ-UHFFFAOYSA-N 426.498 4.889 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223095929 XGQXETNIFPJCCK-NRFANRHFSA-N 440.653 4.911 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 223268761 KCUKZYOGYNFULM-FQEVSTJZSA-N 428.548 4.627 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2cc(Cl)ccc2C)cc1 223601791 DYSCSJAZCMIUNB-UHFFFAOYSA-N 447.000 4.769 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)ccc1Cl 223981235 NYTHELXFDAABSN-NRFANRHFSA-N 429.925 4.503 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C 224492131 DMWPMDBCEGXYBR-VQTJNVASSA-N 441.398 4.977 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 225134027 BPSQAXOTQQKPRI-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 225375659 ZVLVHDGKPOQZLV-MSOLQXFVSA-N 430.976 4.613 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 225642304 LVCGXYZNERBDEN-KKSFZXQISA-N 434.939 4.580 0 40 IJAB O=C(NCCSC1CCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 225751637 HZKNTCVAARLFBA-UHFFFAOYSA-N 439.002 4.546 0 40 IJAB CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)OCC 225777363 KIWZXHPNMPXYHE-UHFFFAOYSA-N 445.943 4.992 0 40 IJAB Cc1ccc(C(=O)[C@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 226408166 YUGKDERICMXFTB-CMDCPMNUSA-N 435.907 4.610 0 40 IJAB CCc1nc(C)c(C(=O)N2CCO[C@@H](c3cc(Cc4ccccc4Cl)cc(C)n3)C2)o1 257311103 UHYBELNDLCKUGW-OAQYLSRUSA-N 439.943 4.707 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408592762 OKIKLVZKCUSDLR-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(Cl)cc2Cl)CC1=O 408643942 GPVUFVZFLLEXAU-LBPRGKRZSA-N 440.710 4.734 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408682946 KJKIALXOFZIOII-IYBDPMFKSA-N 431.319 4.726 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 408920659 MAJPLGJGMYSUQP-UHFFFAOYSA-N 440.590 4.692 0 40 IJAB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccc(Cl)c(Cl)c1 409038281 FCZFWRHLRAROOL-SXGWCWSVSA-N 437.348 4.611 0 40 IJAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409382339 SEMGMCORHZDZPD-SFHVURJKSA-N 442.968 4.721 0 40 IJAB O=C(NCCSCc1c(F)cccc1Cl)c1ccccc1I 409411811 ZXOWADGCVYXCMP-UHFFFAOYSA-N 449.716 4.747 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)C34C[C@H]5C[C@@H](C3)CC(c3ccc(C)c(C)c3)(C5)C4)C2)n[nH]1 540843004 JYHJEZUHYZSONC-OSSWZJQVSA-N 432.612 4.974 0 40 IJAB Cc1ccc(CN(Cc2c(F)ccc(O)c2F)C[C@@H]2CCCO2)c(Br)c1 1659009784 WFGKHBMYQUJNLN-HNNXBMFYSA-N 426.301 4.923 0 40 IJAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1Cl 786351 ONSUOQLUWLGIIV-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1OC 870496 GJXYVUCHRSTDAO-UHFFFAOYSA-N 445.976 4.611 0 40 IJAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 923224 DKRUWYLLSNGEBN-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB COc1ccc2c(Cl)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2c1 1470057 LQTGCQLGZOLCMM-UHFFFAOYSA-N 427.913 4.613 0 40 IJAB O=S(=O)(c1cccs1)N1CN(Cc2ccccc2Cl)c2nc3ccccc3nc21 2429636 HDMSUVHLTYNAAS-UHFFFAOYSA-N 442.953 4.518 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccc2)cc1 2453771 RXLFHMGZJVAJTH-UHFFFAOYSA-N 444.516 4.702 0 40 IJAB Cc1cc(C(=O)COc2ccc(Cl)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 2649680 PVJANWVTEBIFEW-UHFFFAOYSA-N 449.938 4.807 0 40 IJAB O=C(c1ccc(Cl)cc1)c1cn(Cc2ccc(F)cc2)c2cc3c(cc2c1=O)OCO3 2687691 DOJPFRRHUICDMM-UHFFFAOYSA-N 435.838 4.802 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NC1CCCCC1 3324934 FKHZJXFFVUSMPS-UHFFFAOYSA-N 441.984 4.639 0 40 IJAB O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2 8300244 LAXZZNDYBBHZSM-GOEBONIOSA-N 444.478 4.855 0 40 IJAB biogenic,in-vitro Cc1cc2oc(C(=O)N(Cc3ccccc3F)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl 8612161 LTMPYUBNWPLKOL-INIZCTEOSA-N 449.931 4.672 0 40 IJAB O=C(OCc1ncc(-c2ccccc2)o1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 8825574 ZJEHAOSRQSRLBY-UHFFFAOYSA-N 441.439 4.701 0 40 IJAB COc1ccc(C)cc1-n1c(N)c(C(=O)OCc2ccccc2)c2nc3ccccc3nc21 8871037 SUBADPLVVZWPDC-UHFFFAOYSA-N 438.487 4.830 0 40 IJAB O=C(Nc1ccccc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9237013 FUDKXAZTKXHHRO-PMACEKPBSA-N 447.951 4.996 0 40 IJAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)c1ccc(N2CCCC2=O)cc1 9365821 QSYBMUQVXKCPID-UHFFFAOYSA-N 428.514 4.523 0 40 IJAB Cc1oc2cc(OCC(=O)NCCc3cccs3)ccc2c(=O)c1Oc1ccccc1 9476617 OUGWGGOEBJNYNN-UHFFFAOYSA-N 435.501 4.693 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1c[nH]c2ccccc12 9492268 HCUISSVWLLUVKT-QGZVFWFLSA-N 436.512 4.720 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1OC 9553488 XLDDFOAWEMRVKU-UHFFFAOYSA-N 434.467 4.688 0 40 IJAB COc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@H]3CCCc4ccccc43)s2)c1 9615896 YHZKUIGGTLXOSF-KUHUBIRLSA-N 440.594 4.965 0 40 IJAB O=C(Cc1cn2ccsc2n1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9715146 QHXROSJVSCVTJJ-UHFFFAOYSA-N 444.438 4.848 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 9730171 UPJVIHGQECANOL-ZCYQVOJMSA-N 432.495 4.635 0 40 IJAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Sc2ccccc2)n1N 9955250 WFKPMVMJOJFTHX-UHFFFAOYSA-N 447.589 4.849 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(COC(=O)Cc3cccc(C(F)(F)F)c3)cs2)cc1 9962116 YYWVULOLXYVFQM-UHFFFAOYSA-N 448.466 4.937 0 40 IJAB COc1ccc(-c2c(C)c3cc(OCC(=O)OCc4ccccc4)ccc3oc2=O)cc1 11865098 GXNFPRUPTYQFIO-UHFFFAOYSA-N 430.456 4.899 0 40 IJAB biogenic O=C(NC[C@@H]1CCCOC1)C1(Cc2ccccc2-c2coc3ccccc23)CCOCC1 12234962 BJASYPMGGSHKDB-FQEVSTJZSA-N 433.548 4.982 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)Cc2ccccc2)cc1 12323145 NVJMIAMVFUFBDF-UHFFFAOYSA-N 440.565 4.708 0 40 IJAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3C)n2)cc1OC 12442241 WQZBFJWSMXXUFU-UHFFFAOYSA-N 434.521 4.882 0 40 IJAB CC(C)(C)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 12814289 ZXYWZMKUQZMVAS-UHFFFAOYSA-N 435.343 4.508 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1 12850590 GDDXHQCCFBUNQF-WOJBJXKFSA-N 444.457 4.790 0 40 IJAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N(Cc1ccccc1F)C1CC1 12902447 HAULHMJBHYXMDO-KPKJPENVSA-N 426.492 4.537 0 40 IJAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccc(Cl)cc1 12981244 OXWQUZBVGYJRAR-UHFFFAOYSA-N 429.904 4.736 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(-c3ccccc3)o2)C1=O 13117919 XONMLAOGLIQALL-KRWDZBQOSA-N 427.913 4.704 0 40 IJAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)c1 13154181 GINQQBLQHJBPNW-DDOAZUFRSA-N 447.490 4.808 0 40 IJAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccc(Cl)cc1)[C@@H]3c1ccccc1 13554768 QAQVYRBFSOKMMG-IBGZPJMESA-N 428.883 4.866 0 40 IJAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 13566934 HXODFKHVHYCDQB-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CC(C)c1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 13576812 TXFSDDHVFIFOLE-QHCPKHFHSA-N 433.552 4.698 0 40 IJAB COc1ccc(-c2nc(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cs2)cc1 13685197 SVDMRTDBPUCFBW-UHFFFAOYSA-N 442.968 4.525 0 40 IJAB CC[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712170 LVTXLJOWYDOQOP-KRWDZBQOSA-N 449.787 4.508 0 40 IJAB O=C(COC(=O)/C=C/c1cccc2cccnc12)N[C@H](c1ccc(F)cc1)c1cccs1 14812654 SRVLKBALNHINLH-BQJUAITNSA-N 446.503 4.898 0 40 IJAB CCNc1nnc(S[C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)s1 15513116 YTWLYUCPPFQRKT-LLVKDONJSA-N 428.539 4.997 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(OCc3cc(=O)c4ccccc4[nH]3)cc2)cc1C 15787083 KZHLSOVDLITPOI-UHFFFAOYSA-N 428.488 4.741 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cccc3ncccc23)cc1Br 16692143 HXDFYDHQRDHUDM-UHFFFAOYSA-N 430.327 4.523 0 40 IJAB C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NC(=O)NC1CCCC1 16763237 VMKDXMDPFNYHDQ-CYBMUJFWSA-N 426.567 4.607 0 40 IJAB CC(C)c1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)CC2)no1 19452668 NMPVMCNZJHIUMW-DOTOQJQBSA-N 449.546 4.835 0 40 IJAB CNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cccc3cccnc23)C1 19591589 IFQYYIMHZJMIKJ-LJAQVGFWSA-N 449.554 4.723 0 40 IJAB Cc1nc([C@]2(O)CCCN(C(=O)C3CCCC3)CC2)sc1CCOc1ccc(F)cc1 19738692 IZSSVMLLZNNPRF-DEOSSOPVSA-N 446.588 4.602 0 40 IJAB CC(=O)N/C(=C/c1ccccc1)C(=O)O[C@@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 21763263 ZMTRVGJGMDGJKH-OGRZUZBBSA-N 427.500 4.948 0 40 IJAB C[C@@H](Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)Nc1ccc(F)c(F)c1F 22738201 YVYCNIKOIBGYEI-MRVPVSSYSA-N 431.288 4.635 0 40 IJAB O=S(=O)(c1ccc(NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)nc1)N1CCCC1 23408597 WOJOQEIVFSLEEY-QFIPXVFZSA-N 446.576 4.591 0 40 IJAB CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OCC 32091264 YOVBDFAOFXRWER-CQSZACIVSA-N 427.892 4.545 0 40 IJAB CCSCn1nnc(-c2ccc(OC)cc2)c1C(=O)Nc1ccc(Br)cc1 32611879 WJSQLQHKVXEUHB-UHFFFAOYSA-N 447.358 4.679 0 40 IJAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1=O 32674783 XZBMCIPGLBWXKX-XJKSGUPXSA-N 427.476 4.637 0 40 IJAB CC1CCN(c2nccnc2Oc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)CC1 33296737 YCVKLHJRPFMYHE-UHFFFAOYSA-N 446.507 4.529 0 40 IJAB COc1ccc(NC(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)c(OC)c1 35291545 QCTMMBOYFORSEG-UHFFFAOYSA-N 445.544 4.969 0 40 IJAB COc1cc(C2(CNC(=O)Cc3sc(S)nc3C)CCCC2)ccc1OC(F)F 40034397 SNOPKAKGODLRLL-UHFFFAOYSA-N 442.553 4.521 0 40 IJAB CN(C)c1ccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c(C(F)(F)F)c1 46658551 GKHCXYXSALICLM-UHFFFAOYSA-N 432.446 4.768 0 40 IJAB CCCOc1cccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1 57317322 MWKGKUVYMPHBNW-UHFFFAOYSA-N 430.829 4.648 0 40 IJAB CCCCn1c(SCC(=O)Nc2cc(F)ccc2Cl)nc2ccsc2c1=O 57426437 NQRGZWJJQMYOFX-UHFFFAOYSA-N 425.938 4.781 0 40 IJAB COc1ccc(C2(NC(=O)Nc3ccc(-n4cncn4)cc3C(F)(F)F)CCCC2)cc1 65565047 LFTWXAREVXYQAU-UHFFFAOYSA-N 445.445 4.886 0 40 IJAB O=C(c1cc(-c2cccs2)[nH]n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 72328195 TVYTYQHYHJYORV-UHFFFAOYSA-N 428.561 4.686 0 40 IJAB Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)ccc1Br 72330851 VHRLXLAQHKRCIJ-UHFFFAOYSA-N 447.112 4.625 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2cccc(Cl)c2)cc1 72377150 LUWBWUYHHJPTSZ-NRFANRHFSA-N 449.942 4.705 0 40 IJAB CCOC(=O)c1nc(-c2ccccc2)oc1Cn1cnc2c(Cl)cc(Cl)cc2c1=O 78950642 XKFOCZBZYIULLE-UHFFFAOYSA-N 444.274 4.583 0 40 IJAB O=C1CS[C@@H](c2ccc(Cl)cc2Cl)c2c(O)nn(C3CCSCC3)c2N1 96116768 ZRSDVGJTSQXKMW-HNNXBMFYSA-N 430.382 4.738 0 40 IJAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4C(c5ccc(Cl)cc5)=NO[C@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 100204672 XJTZTFVJBLOQKJ-VWBQFJCQSA-N 442.902 4.668 0 40 IJAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 102641208 BEYYAGCQOUEDDW-LFSCOCTRSA-N 430.287 4.748 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222624833 JQFDFGAFIQOTAR-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223270848 RRSVKVZDPSNOJC-QGZVFWFLSA-N 443.758 4.579 0 40 IJAB OCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223593896 DUIUGGPPPBHTMH-RTBURBONSA-N 434.348 4.613 0 40 IJAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 223701738 SHOYTYQOJOGWEK-LEWJYISDSA-N 441.940 4.531 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 224228377 AQXZIYUKNMZYHB-QFIPXVFZSA-N 442.987 4.893 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224300344 VRPCJFHSMRLDAQ-NRFANRHFSA-N 430.976 4.588 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1nccs1 224594080 AAOWZVXJQRPEFM-RTWAWAEBSA-N 447.589 4.828 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 224953724 FDRRTWJHDOOLIF-UHFFFAOYSA-N 435.549 4.730 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225079893 WMASYKRXINOIQG-UXHICEINSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 225095112 OHEIVIQOUDRKNJ-SFTDATJTSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225460551 RQSWQUCTKPGMSJ-XXBNENTESA-N 442.625 4.651 0 40 IJAB COC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(I)c1 226334310 GCSOVBXCEDCETM-XVNBXDOJSA-N 446.643 4.849 0 40 IJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 245228680 CBPUGUZUVRCAPA-YJSIEXFISA-N 442.566 4.666 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3ccccn3)CC2)on1 257297412 RHDWAHNPCUTIHI-IYARVYRRSA-N 433.556 4.836 0 40 IJAB COc1ccccc1-c1cccc(CC2(C(=O)NCCNc3ccccc3)CCOCC2)c1 257313830 UUGOZWRINPMBFI-UHFFFAOYSA-N 444.575 4.930 0 40 IJAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc12 408877175 QNTJXCTWFAXDFL-NDENLUEZSA-N 436.464 4.663 0 40 IJAB CCOC(=O)N[C@@H](CC(=O)Nc1ccc(Cl)c(Br)c1)c1ccccc1 409005115 ZGYHHKHHPBHYKS-INIZCTEOSA-N 425.710 4.919 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409013501 NMJIPNAYZTUHEB-ONDHQXCVSA-N 445.924 4.907 0 40 IJAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)NC1CCCC1 409138824 INPUFYDCOPWLEZ-HMAPJEAMSA-N 445.544 4.941 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O 409216923 PSAZTYRGJHJTCQ-KGENOOAVSA-N 439.533 4.954 0 40 IJAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(I)cc1 409409883 JUGVGRKPNUSAKR-UHFFFAOYSA-N 431.726 4.608 0 40 IJAB Cc1nc2n(n1)C[C@@H](NC(=O)c1c3c(nc4ccccc14)/C(=C\c1ccccc1)CCC3)CC2 589084600 UUDLBZMUGUAOOM-LDETYFQJSA-N 449.558 4.756 0 40 IJAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCN(Cc3ccnc4ccccc34)C2)c1 607854953 BNAKLLYGXHVYIY-OAQYLSRUSA-N 439.563 4.756 0 40 IJAB CCCc1cc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)no1 643567301 BXTPROBUKORJNK-YADHBBJMSA-N 438.616 4.964 0 40 IJAB Cc1ccc2c(c1)NC(=O)C[C@@H]1CCN(C(=O)Nc3ccc(F)cc3F)C[C@@H]1CCO2 1534646752 SYCGPQQTBPUAMT-HOTGVXAUSA-N 429.467 4.555 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc1 674600 PKEYIUNAESIYSU-MOPGFXCFSA-N 448.420 4.621 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 797492 NXDPOHIOSCJTFN-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3N2)cc1 900603 VCAKXPVLWFNIEB-WOJBJXKFSA-N 425.483 4.873 0 40 IJAB COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCCc1c(C)[nH]c2c(Cl)cccc12 1424314 ADKOOKZVLQLDEI-UHFFFAOYSA-N 441.380 4.930 0 40 IJAB CCCCCn1c(O)c(C(=O)Nc2cccc(Br)c2)c(=O)c2ccccc21 2291313 IYCNOLJBQJUSDS-UHFFFAOYSA-N 429.314 4.912 0 40 IJAB NC(=O)c1c(NC(=O)CCCSc2nc3ccccc3s2)sc2c1CCCC2 2643006 GORQETZLCKRQKK-UHFFFAOYSA-N 431.608 4.847 0 40 IJAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(OC(F)F)cc1 3313850 RWZUMCTVVGPSLN-UHFFFAOYSA-N 426.445 4.753 0 40 IJAB CC1(C)SC(=S)N(CCc2ccccc2F)[C@H]1N(O)C(=O)NC1CCCCC1 4732495 QKIXTBHDGQCANK-KRWDZBQOSA-N 425.595 4.540 0 40 IJAB CCCCOC(=O)CSCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 8860083 OVVJEAXJBXVSEO-GOSISDBHSA-N 434.558 4.641 0 40 IJAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 8965995 PYXKEIHCCYAAMS-MUUNZHRXSA-N 449.510 4.913 0 40 IJAB CN(C)P(=NC(=S)Nc1ccc(SC(F)F)cc1)(c1ccncc1)N(C)C 9090307 UZHDOEOJWPODDO-UHFFFAOYSA-N 429.502 4.573 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238268 UKKPKDMXECBKFZ-UXHICEINSA-N 447.951 4.996 0 40 IJAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1cc2ccccc2o1 9547217 FDFQQBQVGCSRPB-KRWDZBQOSA-N 434.517 4.749 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NCc1ccc(Cl)cc1Cl 9818304 BJSFXTQXQDXWAK-UHFFFAOYSA-N 447.391 4.919 0 40 IJAB O=C(Nc1ccccc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128612 XGYMEIDOKNQDON-FQEVSTJZSA-N 449.359 4.522 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O 10363205 WZLNAPWSFVNQBM-UHFFFAOYSA-N 433.332 4.626 0 40 IJAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1Cc1ccc(F)cc1 12538652 YCDOLJGUOJUQEQ-FQEVSTJZSA-N 429.495 4.771 0 40 IJAB COc1ccc(C(=O)C2CCN(Cn3ccn(-c4ccc(OC)cc4)c3=S)CC2)cc1 12544052 PZODHIVUKFWAAC-UHFFFAOYSA-N 437.565 4.578 0 40 IJAB Cc1ccccc1N(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 12636459 SVAMMHPKWOWWCQ-QFIPXVFZSA-N 434.565 4.684 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)C[C@H](C)c2ccccc2)cc1 13075798 JLUIECSOCJBDHO-FQEVSTJZSA-N 444.531 4.601 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(c3cc(-c4ccccc4)nc4ncnn34)C2)c(C)c1 13085979 QUSXMRXCSAMJGM-NRFANRHFSA-N 440.551 4.572 0 40 IJAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1cccnc1 13151077 DEUNRUCGRHMXJN-DEOSSOPVSA-N 428.536 4.622 0 40 IJAB Cc1ccc(NC(=O)COCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1Cl 13943748 SJTNCMUOWVPUIW-UHFFFAOYSA-N 438.911 4.821 0 40 IJAB CCn1c(-c2cccs2)nn(CN2CCC[C@H]2c2ccc(OC)cc2OC)c1=S 14185901 WEALUBHYMAPBQJ-KRWDZBQOSA-N 430.599 4.974 0 40 IJAB O=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1 15868365 UXFPJEHWCIDDSA-UHFFFAOYSA-N 448.878 4.949 0 40 IJAB COc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl 16195758 VVJXDHFPJXOTOL-INIZCTEOSA-N 440.765 4.959 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2ccccc2)ccc1C 16219164 JHDOHCSLZGHWSJ-UHFFFAOYSA-N 427.551 4.613 0 40 IJAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1 16753522 DKHIWVWCLISRMV-QHCPKHFHSA-N 426.472 4.722 0 40 IJAB C[C@@H](C(=O)N1CCC[C@@](Cc2ccccc2-c2cccs2)(C(N)=O)C1)c1ccccc1 19459137 WHJUNSFISVHBPK-BCHFMIIMSA-N 432.589 4.855 0 40 IJAB CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19503171 TXKPBHQNJTXOCY-RPBOFIJWSA-N 448.607 4.552 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CC2CCCCC2)C1 19579910 LNIDXKGHUCBPFA-HHHXNRCGSA-N 433.596 4.568 0 40 IJAB Cc1nc2cc(C(=O)N3CCC[C@@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)ccc2[nH]1 19689353 YURXNENOQGDGMD-JOCHJYFZSA-N 444.514 4.511 0 40 IJAB CCn1ncc(CN2CCC(c3nc(N(C)C)ncc3-c3cccc(Cl)c3)CC2)c1C 19695327 QSCSYMNMZDRWHX-UHFFFAOYSA-N 439.007 4.767 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(C)c1 19820168 SHJHHEKGRABQHS-BJKOFHAPSA-N 439.515 4.660 0 40 IJAB COc1ccccc1[C@H](c1c(NC(=O)c2ccccc2)sc(C)c1C)N1CCN(C)CC1 19880257 VNRUTIFIWNEGGV-XMMPIXPASA-N 449.620 4.963 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2cc(Cl)ccc2Cl)CC1 19943586 LAIPXHRIZJIWNQ-UHFFFAOYSA-N 440.179 4.811 0 40 IJAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NCc5ccccn5)ncnc4c23)CO1 20391908 SCCLWVPCTPJUBM-UHFFFAOYSA-N 446.580 4.698 0 40 IJAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12 20604829 XHKZNFKCIKBFKW-UHFFFAOYSA-N 443.594 4.676 0 40 IJAB COc1ccc([C@H](NC(=O)COC(=O)c2cc(C)nc3ccccc23)c2ccccc2)cc1 21988348 BYNMKMXNDUBEMK-AREMUKBSSA-N 440.499 4.614 0 40 IJAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc(SCc3csc(C)n3)cc2)c1 22474196 CRRMGXNRAWNYKB-UHFFFAOYSA-N 443.546 4.801 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C[C@@H]1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21 23382486 TZEAFKOGRLUWSK-OAQYLSRUSA-N 445.910 4.510 0 40 IJAB COc1ccc(CN2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)cc1OC 23740641 ZZWDXDSJDJBQSG-UHFFFAOYSA-N 448.947 4.669 0 40 IJAB Cc1nn(CCC(=O)N[C@@H](C)c2ccccc2)c(C)c1CCC(=O)N[C@@H](C)c1ccccc1 25049164 BTRZGNKOTAIJTH-PMACEKPBSA-N 446.595 4.577 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(Cl)c(Cl)c1 27232134 KOSPFIFLJVXALG-UHFFFAOYSA-N 428.341 4.858 0 40 IJAB O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1 28230897 CDBSOQNHMUTLEM-UHFFFAOYSA-N 432.014 4.823 0 40 IJAB O=C(Oc1ccccc1N1C(=O)CCC1=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 32832549 FWRXZNGTVHTVQL-UHFFFAOYSA-N 429.350 4.838 0 40 IJAB CC(C)C(=O)N1CCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1 32892852 PSQLAZWKJZSSLJ-UHFFFAOYSA-N 440.540 4.560 0 40 IJAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccccc1 33507522 QUZJPWSJEHGWNY-UHFFFAOYSA-N 449.363 4.510 0 40 IJAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(C)c1 33661043 QVSHDNFSSYXTBC-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CCC(CC)C(=O)Nc1cccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 35372125 MKJOKEGELDYNKB-UHFFFAOYSA-N 425.554 4.589 0 40 IJAB Cc1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c2c(-c3ccc(F)cc3)noc2n1 36613437 MDZRDCHEGRVXHK-UHFFFAOYSA-N 427.439 4.834 0 40 IJAB O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)[C@H]1CC(=O)N(C2CCCCC2)C1 46018683 CFZFPIXMEZWFDW-IBGZPJMESA-N 430.508 4.523 0 40 IJAB CCc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccn3c(C)nnc23)cc1 49405150 KFGKSTBFIOWAOC-UHFFFAOYSA-N 440.956 4.649 0 40 IJAB C[C@@]1([C@@]2(C)CC2(Br)Br)CC1(Br)Br 49538678 OKYNZMPCUWWTQM-OLQVQODUSA-N 425.784 4.779 0 40 IJAB O=C(c1cc(F)ccc1F)C1CCN(C(=O)/C=C/c2ccc(Br)s2)CC1 58356496 QORZVMZEMDCIJP-ZZXKWVIFSA-N 440.309 4.924 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1 59843182 KPBGDEDEMWFHMA-UHFFFAOYSA-N 441.336 4.997 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Nc1nnc(-c2ccc(Br)s2)o1 62017494 NMVYUSUHPKFKKC-UHFFFAOYSA-N 429.683 4.867 0 40 IJAB COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@H]3c3ccccn3)c2c1 66088234 LXANIHPOELVMQS-AREMUKBSSA-N 449.514 4.750 0 40 IJAB O=C(NCc1ccc(F)cc1Cl)c1nnn(-c2ccccc2Cl)c1-c1cccnc1 67261291 KDYSZFCPCZQSRI-UHFFFAOYSA-N 442.281 4.705 0 40 IJAB Nc1c(Br)cc(NC(=O)c2cccc(Br)c2)cc1Br 72229751 TVTYDOGXHCBKDA-UHFFFAOYSA-N 448.940 4.809 0 40 IJAB O=C([C@H]1CC=CCC1)N1CCC2(CC1)C[C@@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 72327344 LSBXNAQJELHBLU-BVZFJXPGSA-N 437.971 4.889 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 72345222 OHCQUVFMIHCBTN-WMZHIEFXSA-N 436.571 4.825 0 40 IJAB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 85342924 XMQUZLDHNWBHNZ-UHFFFAOYSA-N 440.908 4.744 0 40 IJAB C[C@H](NC(=O)CSc1ccccc1C(=O)N1CCc2ccccc21)[C@@H]1C[C@H]2CC[C@H]1C2 102401329 FQSFOEFFDODKKG-JEEBJRHZSA-N 434.605 4.923 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(C)C[C@](C)(O)[C@@H]32)C1 123190215 WBDZTYXCQAXFQG-QWKUZNCPSA-N 434.617 4.890 0 40 IJAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2C)cc1 136133666 HPEUIIQOVQZUHQ-RJGXRXQPSA-N 448.906 4.708 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220532361 YSQYCQNLAHDBDP-QGZVFWFLSA-N 428.476 4.506 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C)c1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220692954 LRTOURVGSOLRFC-GOSISDBHSA-N 429.369 4.794 0 40 IJAB C[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222929183 XSLFNVHMXASTBB-LJQANCHMSA-N 448.588 4.882 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223506204 UCGXLGQJXGKWMR-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c1 223865384 XATUGWZNXLIPQC-UHFFFAOYSA-N 429.925 4.518 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224341480 ZXLGKIKUEHQHAV-QFIPXVFZSA-N 445.003 4.960 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1 224604459 FQHUXOGNDUOVQE-DEOSSOPVSA-N 438.637 4.829 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 224741111 BCZKEDKOAFERHW-QFIPXVFZSA-N 430.589 4.888 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 224754623 KDBDQIWMUMSPMS-SFHVURJKSA-N 434.577 4.738 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 225155522 CPQMCSXGLGUNPD-RBUKOAKNSA-N 430.976 4.831 0 40 IJAB Cc1ccc2nc(C)cc(NCCNC(=S)Nc3nccc(-c4cccs4)n3)c2c1 225220689 GNFWJDPLCNSBLB-UHFFFAOYSA-N 434.594 4.769 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2C)c1 225372198 VIEMSWASGMTEBK-MLPWYGTASA-N 434.561 4.720 0 40 IJAB O=C(O)CN(CCc1ccc(Cl)cc1)C(=O)c1cccc(OCc2cccc(F)c2)c1 257307507 SYXZUQQBLVESOB-UHFFFAOYSA-N 441.886 4.828 0 40 IJAB COc1cc(CCc2nc(N3CCC[C@@H]3c3cccc(F)c3)ncc2C(=O)O)ccc1C 257312661 UPAAYJXXODLDIM-JOCHJYFZSA-N 435.499 4.758 0 40 IJAB CCOc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1NC(=O)c1ccccc1F 408587376 ULLNVFZXWZCDDO-UHFFFAOYSA-N 448.560 4.868 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(C)c1 408713874 BREVEKNOQHEQDF-UHFFFAOYSA-N 427.570 4.780 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1OC 408971642 KRSAGWIWWYEUKP-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB CCc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 409051455 CPYANHJFDJNSOY-UHFFFAOYSA-N 440.540 4.526 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(C)c4ccccc34)C2=O)cc1C 409169655 QTCJOUKBELKHQS-MTJSOVHGSA-N 433.533 4.779 0 40 IJAB CN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 409191665 ZYOFOPTWWWLKSR-XDHOZWIPSA-N 437.293 4.704 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409226193 PNSHIFLDGXYZGF-WOJGMQOQSA-N 446.322 4.767 0 40 IJAB COCCCOc1cnc(-c2noc(-c3ccc(Oc4ccc(C(C)=O)cc4)cc3)n2)cn1 557539086 HFMCXPHUPCRADC-UHFFFAOYSA-N 446.463 4.604 0 40 IJAB COCc1ccccc1-c1ccc2c(c1)C1(CCOCC1)CN2C(=O)c1cccc(O)c1 585105929 ZRUAPGVCGQEJPF-UHFFFAOYSA-N 429.516 4.914 0 40 IJAB COc1ccccc1[C@H](NC(=O)NCCc1ccc(C(F)(F)F)cc1)c1ccccn1 677651736 OBARGUFAWLLINT-NRFANRHFSA-N 429.442 4.740 0 40 IJAB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)Nc1n[nH]cc1C1CC1 1663350496 BTCNECXXRXJHSN-UHFFFAOYSA-N 438.328 4.813 0 40 IJAB O=C(COC(=O)c1ccc([C@@H](O)c2ccccc2)cc1)c1ccc(Br)cc1 866184 SCNQPDFWNSRKNF-NRFANRHFSA-N 425.278 4.571 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccs1 2210514 NTLRTUMBHHFRPR-UHFFFAOYSA-N 425.941 4.616 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cccs3)n2Cc2ccco2)c1 2242218 FBGORWDTXUPADB-UHFFFAOYSA-N 438.578 4.919 0 40 IJAB CCC(=O)Nc1cccc(Nc2nc(Cl)nc(Nc3cccc(NC(=O)CC)c3)n2)c1 2295392 FFYCMTYPQQIWDY-UHFFFAOYSA-N 439.907 4.709 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2C)CC1 2381074 OWXJPUCQKBWQNP-UHFFFAOYSA-N 437.927 4.807 0 40 IJAB COc1cc(-c2noc(-c3ccccc3C(=O)Nc3ccccc3C)n2)cc(OC)c1OC 2390844 ZQSMQFHEIWTFEU-UHFFFAOYSA-N 445.475 4.990 0 40 IJAB O=c1c2c(nc(SCc3ccc(Br)cc3)n1-c1ccccc1)CCS2 2719725 GSMXNXFKBNFASW-UHFFFAOYSA-N 431.380 4.936 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NCc1ccccc1 2908798 SDMYUMKIWSXANW-UHFFFAOYSA-N 441.965 4.509 0 40 IJAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1sccc1-c1ccccc1 3339306 NOJRXAZXFGLLIP-XDJHFCHBSA-N 434.542 4.881 0 40 IJAB CCOC(=O)[C@](NC(=O)c1ccccc1)(Sc1nc2ccccc2s1)C(F)(F)F 9034161 QTTIOZYHRKJWEQ-SFHVURJKSA-N 440.468 4.640 0 40 IJAB COc1cc2c(cc1OC)[C@H](C)N(Cc1nc3scc(-c4ccccc4)c3c(=O)[nH]1)CC2 9129195 YLOCLXXTESMYNO-HNNXBMFYSA-N 447.560 4.788 0 40 IJAB CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC)cc1 9167492 SKWJSELZMWKAKL-UHFFFAOYSA-N 430.570 4.602 0 40 IJAB CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OCc2ccccc2)cc1 9288871 DCIGJUVZQVTHPB-UHFFFAOYSA-N 427.508 4.827 0 40 IJAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1 9315002 FOVVLARYUVFKNB-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB COc1ccccc1[C@@H]1c2ccc(O)cc2Oc2ncn3nc(Cc4ccccc4)nc3c21 9429599 UTQUKQFNLFERNB-HSZRJFAPSA-N 436.471 4.715 0 40 IJAB Cc1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n1-c1ccccc1 9789715 DHUNJFZOFVFREX-UHFFFAOYSA-N 436.537 4.738 0 40 IJAB Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@H]4C)c3)ccc2o1 9952451 COFRANXOKODJEI-OAHLLOKOSA-N 447.516 4.528 0 40 IJAB COc1ccc(OC)c2sc(N(C[C@H]3CCCO3)C(=O)c3cc4ccccc4o3)nc12 10587833 ZSFJEMZKJKKHQT-OAHLLOKOSA-N 438.505 4.886 0 40 IJAB CCCOc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)N(CC)c2ccccc23)cc1 12411317 ZPHMEQNLOSTUJW-SANMLTNESA-N 427.504 4.767 0 40 IJAB Cc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)Nc4ccccc4F)cc32)cc1 12875525 FHDQRCJYJBVRCI-UHFFFAOYSA-N 446.478 4.773 0 40 IJAB C[C@H](Oc1ccc(F)cc1)c1nnc(S[C@H](C)C(=O)N2CCCc3ccccc32)o1 13003835 IOFGOKGLRLPNLM-LSDHHAIUSA-N 427.501 4.809 0 40 IJAB COc1ccc(C[C@H](NC(=O)c2ccc(-n3cccn3)cc2)c2ccc(OC)cc2)cc1 13128433 QBFBLSLKVXRXHX-VWLOTQADSA-N 427.504 4.603 0 40 IJAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1 13151067 AMADNUBITQKJDT-VWLOTQADSA-N 442.563 4.876 0 40 IJAB CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 16042763 LAFBUGNZZLMBFB-ZEQKJWHPSA-N 429.564 4.776 0 40 IJAB biogenic c1csc(-c2nnc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)o2)c1 16045222 AACUSBBPTLOXOB-LBPRGKRZSA-N 431.568 4.589 0 40 IJAB CSc1ncc(CN2CCC[C@@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)cn1 19219898 LWAICLURIGMGDA-MRXNPFEDSA-N 448.514 4.505 0 40 IJAB CCOc1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)cc1 19532687 SZQVTLMFASBLMX-DQEYMECFSA-N 433.548 4.623 0 40 IJAB CC[C@@H]1CCc2c(sc(NC(=O)C[C@H](C)CC(=O)O)c2C(=O)NCc2ccccc2)C1 19636867 LMUCYDMVFFIYNG-JKSUJKDBSA-N 442.581 4.632 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCN2S(=O)(=O)c2sc(C)nc2C)n1 19691281 XDEYLZBKGFAMEJ-FQEVSTJZSA-N 431.558 4.795 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)n1 19691934 KPEOJWYUDPKLNT-OAQYLSRUSA-N 445.972 4.765 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CC[C@@H](c4nc(N(C)C)ncc4-c4cccc(F)c4)C3)cc12 19695070 RWWMDFFNVDSEPP-GOSISDBHSA-N 443.526 4.768 0 40 IJAB COc1ccc(CCC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC 19933479 MIUNQZHMNGKJLS-UHFFFAOYSA-N 428.381 4.993 0 40 IJAB O=C(c1sc2cccc(Cl)c2c1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20493841 FAGOZVMKAWMACL-UHFFFAOYSA-N 449.359 4.895 0 40 IJAB COc1cc(CNCCc2ccccc2)cc(Br)c1OCc1cccnc1 22076921 DBVOOHXWTNWFNP-UHFFFAOYSA-N 427.342 4.764 0 40 IJAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)C2CC2)cc1 25292947 TXMPKBOVRBWWNO-UHFFFAOYSA-N 426.516 4.716 0 40 IJAB Cc1ccccc1CN1CCN(C(=O)c2ccccc2SCc2c(C)noc2C)CC1 27991056 ZQUBYJZIJXHRPD-UHFFFAOYSA-N 435.593 4.850 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1C 30847187 SDKWIQMSPMCCNU-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB O=C1S/C(=C/c2ccccc2Cl)C(=O)N1CC(=O)N1CCCC[C@@H]1c1cccnc1 33585618 KSZBMXRURBDOQR-LSCADSNKSA-N 441.940 4.525 0 40 IJAB COc1cc([C@H]2CC(=O)Nc3c(-c4ccc(Cl)cc4)nsc32)c(OC)c2c1OCO2 35324549 WFWHSFMWTDHPSZ-CYBMUJFWSA-N 444.896 4.684 0 40 IJAB Cc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)[nH]n1 38651927 NEIXQBYBYIPRJE-UHFFFAOYSA-N 447.539 4.610 0 40 IJAB Cc1nc(/C=C/C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)cs1 40072318 UXACYGOVRLXOQE-VMPITWQZSA-N 427.570 4.677 0 40 IJAB O=C(Cc1csc(Nc2ccccn2)n1)NCc1ccc(OCc2ccccc2)cc1 49029556 UAXPXIKRDRLXMR-UHFFFAOYSA-N 430.533 4.720 0 40 IJAB COc1cccc(CN2CCC[C@](Cc3cc(-c4ccc(C)cc4)no3)(C(=O)N(C)C)C2)c1 57775176 HLGCQVMCXVNPCQ-HHHXNRCGSA-N 447.579 4.572 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)N1CCN(c3ccccc3)CC1)oc1ccccc12 58137870 XNCRQGWCOVAVIF-SFHVURJKSA-N 429.520 4.744 0 40 IJAB CC1CCN(CCCCNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)CC1 58967779 HOJQVEVFRXBULK-UHFFFAOYSA-N 442.913 4.786 0 40 IJAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 61992840 NRPJJWPRMONTBJ-GVSOOPAKSA-N 429.004 4.776 0 40 IJAB biogenic O=C(Nc1cc(Cl)ccc1Oc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 62580485 PXSZTJYERKFUJQ-UHFFFAOYSA-N 425.872 4.715 0 40 IJAB CCOc1ccccc1-c1nc(Cn2ccn3nc(-c4ccccc4)cc3c2=O)c(C)o1 64977474 UJGQBRBFJLMNCH-UHFFFAOYSA-N 426.476 4.573 0 40 IJAB Cc1ccc(C)n1-c1nc(CC(=O)NCc2ccc(Oc3cccnc3)c(F)c2)cs1 65562977 SZYUUFSAOOPVHV-UHFFFAOYSA-N 436.512 4.736 0 40 IJAB Cc1cc(CN2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O 72330511 ANWDYKFITUTCDM-RDGATRHJSA-N 447.554 4.926 0 40 IJAB Cc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3csc(C)c3)CC2)on1 72337706 XDQKEWBYZJYQRK-UHFFFAOYSA-N 425.558 4.650 0 40 IJAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)Nc3ccccc3)CC2)Oc2ccccc21 96243247 JUQFQLYKHJJCLR-HXUWFJFHSA-N 435.568 4.878 0 40 IJAB O=C(Oc1ccccc1)c1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1 102096332 OLVTUVGURROYJI-HUVFLSCGSA-N 425.484 4.979 0 40 IJAB COC(=O)c1c(C)n(C(=O)COc2c(C)cc(C)cc2Br)c2ccccc12 216826903 PMBSZBZAZXDIDI-UHFFFAOYSA-N 430.298 4.835 0 40 IJAB CC(C)C[C@@H](NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O)c1ccccc1 219157198 XZFVGTMTJCBMJS-JOCHJYFZSA-N 434.561 4.766 0 40 IJAB Cc1ccc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223095861 LHHSKHPPOXYPEX-HXUWFJFHSA-N 426.626 4.603 0 40 IJAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223470777 DMEPLAPLYYRZFR-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccccc1Cl 223635256 CLXNCIPOCWJEDD-UHFFFAOYSA-N 428.897 4.644 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)cc1 224113997 CAAXQVBMZLFFHS-NRFANRHFSA-N 426.626 4.975 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 224226815 LACGHPOMDMRGRO-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(OC)cc1 224602367 YAODYFTYOGGYEC-UHFFFAOYSA-N 446.547 4.635 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(C)o1 225541129 RPGBGCOFCUDFES-GOTSBHOMSA-N 434.565 4.547 0 40 IJAB CCCOc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1C 231426290 QJYWSHCKHBRZDQ-UHFFFAOYSA-N 443.396 4.602 0 40 IJAB COc1ccccc1CCC(=O)NC[C@H]1CC[C@H](c2ncncc2-c2ccncc2)CC1 257204450 AUQXXIHBKAIFBH-XYWHTSSQSA-N 430.552 4.570 0 40 IJAB Cc1cc(Nc2ccccn2)cc(C2CCN(C(=O)c3n[nH]c4c3CCCCCC4)CC2)n1 257232265 GKBKUZBDHWRLQJ-UHFFFAOYSA-N 444.583 4.931 0 40 IJAB COc1ccc(CN(C(=O)COc2c(OC)cccc2C(=O)O)[C@H](C)c2ccccc2)cc1 257261125 LFUQGESBUMNPMK-GOSISDBHSA-N 449.503 4.571 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3cccnc23)C1)C1(c2cccc(F)c2)CCCC1 257293011 QNULIFKPWWCUBP-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB Cc1ccccc1N(CCCC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 260512511 XFLOFCDWUQNBJZ-LJQANCHMSA-N 430.614 4.716 0 40 IJAB O=C(c1ccc(-c2cccs2)cc1)N1CC[C@H](c2ccccc2F)S(=O)(=O)CC1 390828860 BZIJPEYBUNQCTF-OAQYLSRUSA-N 429.538 4.556 0 40 IJAB CSc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 408705330 CGEDFOGEMVIGGD-UHFFFAOYSA-N 447.409 4.900 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1nccs1)c1cc(O)nc2ccc(Br)cc12 606194413 UQBQGEJRFGNXMM-SFHVURJKSA-N 440.322 4.679 0 40 IJAB CCN1CCCCN(C(=O)c2scnc2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643583564 BONODEXVNODZAM-IBGZPJMESA-N 443.613 4.643 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CC[C@@H]4[C@H]3[C@H]4C(F)(F)F)nn2-c2ccccc2)cc1 673919366 PKJRVWICUOGTCT-YYWHXJBOSA-N 427.426 4.571 0 40 IJAB O=C(CCc1ccccc1Br)NC[C@@H](O)c1ccc(-c2cccs2)cc1 1775978541 TUIMFAQGHOJMIK-LJQANCHMSA-N 430.367 4.960 0 40 IJAB CN(C)[C@H]1CCCC[C@@H]1NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1857523984 UCNLGFDGORBFNI-GJZGRUSLSA-N 427.458 4.561 0 40 IJAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)cc1 866452 QIIVTBLBMPRMGE-ZWKOTPCHSA-N 432.402 4.510 0 40 IJAB O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 866903 OVRUEQHQLPCGLR-UKRRQHHQSA-N 438.837 4.762 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc12 878570 BWBYQZCLQCWUBS-FQEVSTJZSA-N 439.556 4.662 0 40 IJAB Cc1cccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)c1 1224430 QKXPXCQWIDLJGS-UHFFFAOYSA-N 429.549 4.919 0 40 IJAB CC(=O)Nc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)ccc1C 1326538 TYTYBBRYOVGYRG-QAPCUYQASA-N 447.417 4.656 0 40 IJAB COC(=O)c1c(N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 2274029 GBFDKBILVBSGJC-CQSZACIVSA-N 441.808 4.684 0 40 IJAB CCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1 2369917 DCUTXYJFDIFGER-UZLBHIALSA-N 445.585 4.672 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(F)c1 2890294 LLASPLKVGVMOID-OAQYLSRUSA-N 442.918 4.863 0 40 IJAB O=C(OCc1c(Cl)cccc1Cl)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3297857 ABICHXWREOBGMJ-UHFFFAOYSA-N 447.295 4.728 0 40 IJAB O[C@H](CN1CCCCC1)c1ccc(CCc2ccc([C@@H](O)CN3CCCCC3)cc2)cc1 4808233 CAOKTYHUSOPPND-HNRBIFIRSA-N 436.640 4.510 0 40 IJAB Cc1cccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(F)c3)N(Cc3cccs3)C2=O)c1 8591759 DMEPKPZQXQXTJS-HXUWFJFHSA-N 437.496 4.562 0 40 IJAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cccc1C(F)(F)F 8719129 OSBLHAFGFSZGHV-UHFFFAOYSA-N 440.878 4.809 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(OCc3cn4cccc(C)c4n3)cc2)c1 8725268 OYXPTZFIZXYMLX-SFHVURJKSA-N 445.519 4.730 0 40 IJAB Cc1c(CCC(=O)Nc2ccc(CCO)cc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 8791734 ZFUVSFBPFJYLLJ-UHFFFAOYSA-N 445.515 4.833 0 40 IJAB biogenic CCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 8810822 OKOMCKOQQWGWHG-UHFFFAOYSA-N 430.476 4.889 0 40 IJAB Cc1ccc(-n2nnnc2SCCCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1 9114014 QWEKSPOVCKKNED-UHFFFAOYSA-N 426.933 4.707 0 40 IJAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(Br)c3)nc12 9151901 RENJJRFTGIICHN-UHFFFAOYSA-N 448.386 4.666 0 40 IJAB COc1ccc(OC)c(NC(=O)c2c(N)c(C(=O)c3ccc(C)c(C)c3)n3ccccc23)c1 9316757 YFNHCNZKCMFKEN-UHFFFAOYSA-N 443.503 4.639 0 40 IJAB CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OCC)CCC3)n1 9431831 DCWYLHAGOJFPLJ-UHFFFAOYSA-N 425.963 4.611 0 40 IJAB O=C([C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)c1ccccc1)N1CCCC1 9477467 DLNRRBBMXJBIHZ-KRWDZBQOSA-N 443.370 4.690 0 40 IJAB COc1ccc2c(CC(=O)Nc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)coc2c1 9592670 ZOBHXRNBYXQLBU-UHFFFAOYSA-N 433.489 4.631 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2Cl)o1)c1ccc(-n2ccnc2)cc1 9670036 LUSCABJXJNSFNQ-AWEZNQCLSA-N 439.928 4.545 0 40 IJAB COc1cc(NC(=O)CSCc2ccc(Br)cc2)c(OC)cc1Cl 10947964 RSUSDCWEAMUZFR-UHFFFAOYSA-N 430.751 4.992 0 40 IJAB CC[C@H]1Oc2ccc(C(=O)c3ccco3)cc2N(Cc2cc3c(cc2Cl)OCO3)C1=O 12241997 RZYGARBVZBGVDO-QGZVFWFLSA-N 439.851 4.597 0 40 IJAB CN(C(=O)COc1ccccc1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12326053 CRSYZRNLJURYLS-UHFFFAOYSA-N 447.560 4.541 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C 12611952 HQSYXFVNJNVFKN-UHFFFAOYSA-N 428.540 4.622 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 12771407 XJKWZFWMCLZGTD-UHFFFAOYSA-N 432.520 4.997 0 40 IJAB C[C@@H](NC(=O)Cc1coc2ccc3ccccc3c12)[C@H](c1ccccc1)N1CCOCC1 12781422 NFNIPJBICOBPEU-XHCCPWGMSA-N 428.532 4.707 0 40 IJAB CC[C@@H](NC(=O)CCc1c(C)nc(SCc2ccccc2)[nH]c1=O)c1ccc(C)cc1 12814264 BUFRVRLXUOVNKJ-JOCHJYFZSA-N 435.593 4.879 0 40 IJAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 12856223 BKHYXOSJQUEIIP-OAHLLOKOSA-N 428.457 4.721 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccccc3)[C@@H]2c2ccccc2OC)cc1 13114606 ISTVWKYPLFGXAJ-BVAGGSTKSA-N 444.531 4.505 0 40 IJAB Cc1ccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498491 TTWGFZKANQOTSI-QFIPXVFZSA-N 448.571 4.571 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 13568066 KNIGGVFKGMKIOH-UHFFFAOYSA-N 439.515 4.956 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N3c4ccccc4C[C@@H]3C)cc2)S(C)(=O)=O)cc1 13613053 XRIVNYLMXVLVRA-IBGZPJMESA-N 434.561 4.553 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)COc2cc(C)c(Cl)cc2C(C)C)cc1 15279988 LVWDYGUGGRQWSO-OAHLLOKOSA-N 446.931 4.679 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3C[C@@H]2C)cc1 15453081 GHWNYLWSGSMHIH-RBUKOAKNSA-N 434.561 4.626 0 40 IJAB CCn1c(C)nc2cc(C(=O)N/N=C/c3c(C)nn(Cc4ccccc4Cl)c3C)ccc21 15516822 YDGSORZOFHPNCY-LGJNPRDNSA-N 448.958 4.644 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2cccs2)c1 16128231 SZGVOOHERCGCFQ-UHFFFAOYSA-N 426.441 4.820 0 40 IJAB CO[C@@H]1CCC[C@@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccncc2)C1 19286988 ADMCXSDCBWUGQJ-DHIUTWEWSA-N 430.552 4.581 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccncc2)nc2c1CCCN2Cc1cccc(F)c1 19753032 VZDKLGGBEBVUPV-QHCPKHFHSA-N 445.542 4.639 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)CC1 20241835 VDZNAOUMJMAPGC-NRFANRHFSA-N 429.564 4.508 0 40 IJAB COc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3cccc(C)c3)c2)cc1 22022868 ZROLYRCIHKOOFQ-UHFFFAOYSA-N 441.574 4.822 0 40 IJAB COCCc1ccc(-c2csc(NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)n2)cc1 22142338 PUJWIIHLWYDORN-LJQANCHMSA-N 435.549 4.529 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Oc2ccccc2Br)cc1 23042814 HYGPUSJTGDCJME-IYBDPMFKSA-N 446.341 4.837 0 40 IJAB COc1cc(/C=C/C(=O)O)c(Br)c(Br)c1OCc1ccccc1 24863116 FMVFFTAUYLRGSC-BQYQJAHWSA-N 442.103 4.897 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)c1 30850766 RHDFKXAIZSPOEO-LJQANCHMSA-N 438.549 4.819 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)cc1 32685625 MGOGFPXLSJFZHF-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB O=C(CC[C@H]1Cc2ccccc2NC1=O)NCc1ccccc1COCc1ccccc1 32925122 KFMFUJOLOJFIBI-QFIPXVFZSA-N 428.532 4.611 0 40 IJAB CCOC(=O)c1ccc2nc(-c3ccc(C)cc3)cc(OCC(=O)NC3CCCC3)c2c1 32985848 XIGRPCJCOBQJCL-UHFFFAOYSA-N 432.520 4.825 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)o2)cc1 34834686 GHFZUIJKIGQHKY-UHFFFAOYSA-N 438.534 4.908 0 40 IJAB COc1ccc(-c2noc3nc(C)cc(C(=O)N[C@@H](C)c4cc(OC)ccc4OC)c23)cc1 36619271 PXPOOGYXBSJYNR-HNNXBMFYSA-N 447.491 4.715 0 40 IJAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)cnc23)cc1 38487097 ACEUJPKZLCTEEJ-UHFFFAOYSA-N 433.533 4.698 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(Cc2nc(C3CC3)cs2)CC1 38488163 DNEHKZNJIOWXBO-UHFFFAOYSA-N 431.605 4.887 0 40 IJAB C[C@H](S[C@H](C)C(=O)Nc1ccc2c(c1)CCC2)c1nc(N)nc(Nc2ccccc2)n1 40018165 MSBUWUSKZSQCAN-LSDHHAIUSA-N 434.569 4.508 0 40 IJAB Cc1cccc(-n2ccc(=O)c(-c3nc(-c4ccc(OCc5ccccc5)cc4)no3)n2)c1 49006336 ZMSWIXWRVXFZNL-UHFFFAOYSA-N 436.471 4.837 0 40 IJAB Cc1ccc2c(c1)N(C(=O)Cn1cccc1-c1nc(-c3ccc(Cl)cc3)no1)CCO2 57486706 KPBOUAVFGLBBCA-UHFFFAOYSA-N 434.883 4.593 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)c(C)c1 57488658 VLUIKVCDYXAEKG-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CC(C)[C@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)c1nc(-c2ccccc2)no1 57991126 WULWUIJFJWNMPU-KDOFPFPSSA-N 444.329 4.780 0 40 IJAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@H]2CCCN(C(=O)c3sc(C)nc3C)C2)n1 72374942 RKXRHDTZEUVIAH-SFHVURJKSA-N 436.585 4.634 0 40 IJAB Cc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5cnc(C)cn5)cc34)cs2)cc1 96154492 PKHKUKFQFRSGGD-UHFFFAOYSA-N 441.516 4.955 0 40 IJAB Clc1c(I)cc(I)c(Cl)c1Cl 96171683 BTZAJEDPACJHPN-UHFFFAOYSA-N 433.241 4.856 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222628652 IABGMNSLDLILNZ-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2c3ccccc3C[C@H]2C)cc1)c1ccccc1 222855389 LDTXMDAEMXXSLC-WOJBJXKFSA-N 448.588 4.637 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222923138 SSYPUNNFVIRAPQ-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C)c1ccc2c(c1)CCCC2 223069168 AVHMENSAAVMWJF-XMMPIXPASA-N 440.609 4.539 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 223256673 ZGNGOEYUISKECL-FQEVSTJZSA-N 430.976 4.749 0 40 IJAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 223785702 ALYKGXLFABXJSV-ZEQRLZLVSA-N 441.560 4.843 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223829652 NXYQPAGZIMAUGN-LJQANCHMSA-N 426.988 4.975 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 224053951 XYEGOZRPYBLHNE-SFHVURJKSA-N 430.589 4.699 0 40 IJAB CCN(Cc1ccc(C(=O)N2CCCC(C)(C)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224462985 BZKCEVLOLVVSBE-UHFFFAOYSA-N 449.016 4.813 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224533569 IKNMXPJYUYIUGP-LZWSPWQCSA-N 430.888 4.932 0 40 IJAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccccc3OC)o2)c(OC)c1 224937080 ZVCUQKQMKSDLMA-UHFFFAOYSA-N 444.487 4.964 0 40 IJAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225288288 TYPDXMRTMJVARQ-SANMLTNESA-N 446.566 4.925 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1F 225325136 LZMBOYSUEDQANJ-XMMPIXPASA-N 440.559 4.633 0 40 IJAB COc1cc(CNC(=S)Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC 225573386 VPLNXEHVACNMEY-UHFFFAOYSA-N 445.766 4.615 0 40 IJAB O=C(CCc1cccc(OCc2ccccc2)c1)N1CC[C@@H](N2CCc3ccccc3C2)C1 225685557 SUUVJPBPZBWUCW-HHHXNRCGSA-N 440.587 4.857 0 40 IJAB COc1ccc(CCc2nc(NCCOc3cc(C(C)C)ccc3C)ncc2C(=O)O)cc1 257235412 GXSILBCWNNXFGY-UHFFFAOYSA-N 449.551 4.891 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cnc3[nH]ccc3c1)C2)C1(Cc2ccccc2)CCOCC1 257256647 KMIYHSDMXVCWNO-DQEYMECFSA-N 443.591 4.915 0 40 IJAB C[C@H]1CCCCN1CCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257268013 MJWLFYSGJZXMTB-NRFANRHFSA-N 438.587 4.823 0 40 IJAB c1ccc(O[C@H]2CO[C@@]3(CCCN(Cc4ccccc4OCc4ccccn4)C3)C2)cc1 257323997 WMTBQRSMPAMSSX-VPUSJEBWSA-N 430.548 4.863 0 40 IJAB Cc1nc2cc([C@@H]3CCCN3CC3CCCCC3)nn2c(C)c1CCC(=O)N1CCCC1 257330717 XPPUJMIOJXXUEF-DEOSSOPVSA-N 437.632 4.618 0 40 IJAB COc1cccc2ccc(CN3CCO[C@H](c4ccc(Nc5ncccc5C)cn4)C3)nc12 257344913 ZZEBCUUYFQUWLD-DEOSSOPVSA-N 441.535 4.659 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(F)cc1 408875636 GOMOEFBKJRGCGP-NVNXTCNLSA-N 425.268 4.808 0 40 IJAB O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 1073823087 QPZMZDWMJKSCGH-WTOJCKNJSA-N 439.364 4.713 0 40 IJAB COc1ccc([C@@H](NC(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)C(C)C)cc1 1083103397 XMWGZGZHKRWCFG-XQNQHWQKSA-N 437.628 4.997 0 40 IJAB Cc1sc(NC(=O)c2cccc(I)c2N)nc1C1CCCCC1 1158677734 MEXOIBWDGKFYEB-UHFFFAOYSA-N 441.338 4.938 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1 674633 CUTNVAFDMUCJKH-UHFFFAOYSA-N 444.597 4.557 0 40 IJAB CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C 1488297 LJYPJWICCCIAKW-DHIUTWEWSA-N 430.497 4.552 0 40 IJAB biogenic,in-vitro C[C@@H](c1ccccc1)n1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 2383900 MGZBOPZCRWEPKC-HNNXBMFYSA-N 427.533 4.768 0 40 IJAB COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 2413951 DDAASJCITQVDRN-UHFFFAOYSA-N 426.523 4.553 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1 3442535 MFSIMJJLVCNWSX-UHFFFAOYSA-N 431.513 4.734 0 40 IJAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 3656291 HMDLVFYPOYGYCW-UHFFFAOYSA-N 441.944 4.757 0 40 IJAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1 8845405 PZQARKONZPSMIN-XMMPIXPASA-N 435.524 4.543 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2ccc(Cl)cc2c1=O 8862475 WOAHISDZFLWSRQ-OAHLLOKOSA-N 429.973 4.850 0 40 IJAB O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccccc1-c1ccccc1 9042824 SDECLJBKXOTUHY-UHFFFAOYSA-N 430.817 4.999 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)c[nH]2)c(OC)c1 9126849 PERXCIUFZDKUTO-UHFFFAOYSA-N 448.342 4.587 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Cl)ccc1N1CCOCC1 9190265 NCIQVCFSIKKDCV-GFCCVEGCSA-N 429.731 4.889 0 40 IJAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(/C=C/c3ccccn3)c2)c1 9255356 DRXOQVGWFDMMKK-VAWYXSNFSA-N 442.548 4.575 0 40 IJAB O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc(C(F)(F)F)cc1 9415038 KFGLOJDYQFENML-UHFFFAOYSA-N 447.417 4.680 0 40 IJAB CC(C)Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1O 9615108 BKZPYRKGIWQIRE-UHFFFAOYSA-N 430.961 4.615 0 40 IJAB CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1)C1=CCCC1 9633390 QMRXBLUFFZCIGP-UHFFFAOYSA-N 434.565 4.951 0 40 IJAB CC1CCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)CC1 9665616 OGRCOPDKVUSLQG-UHFFFAOYSA-N 441.000 4.997 0 40 IJAB COc1ccc(Nc2nnc(S[C@@H](C)C(=O)N3CCCc4ccccc43)s2)cc1 10786582 XYJVXRNGSKLWQZ-AWEZNQCLSA-N 426.567 4.750 0 40 IJAB CCOc1cccc2cc(C(=O)Nc3nnc(-c4ccc(Br)s4)o3)oc12 11695487 OBBJTYASLUSLFJ-UHFFFAOYSA-N 434.271 4.958 0 40 IJAB CC(C)N(C(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(C)C 12555344 GMKVBZJBXAMDCZ-MRXNPFEDSA-N 436.025 4.647 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2cc3ccccc3o2)nnc1N1CCCCC1 12606107 CWZIXDYLRBGLAK-UHFFFAOYSA-N 448.548 4.987 0 40 IJAB O=C1CCSc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccc4nc[nH]c4c3)cc2N1 12774167 QQLNQANBLHSPFJ-QHCPKHFHSA-N 428.517 4.517 0 40 IJAB Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 12881323 DVAZRRGNQSWKQG-UHFFFAOYSA-N 432.307 4.813 0 40 IJAB C[C@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccc2c(c1)CCCC2 13163618 HNLGERZVHJPOPK-AWEZNQCLSA-N 428.583 4.592 0 40 IJAB CCCCOC(=O)[C@H](CCCC)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13857928 OQPAMSKMUVBUBD-MQEXIPMMSA-N 445.559 4.781 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2ccsc2)c1 14095879 KCORVUQELBASGQ-UHFFFAOYSA-N 444.578 4.543 0 40 IJAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Br)cc1Cl 14195379 IFMKYUFMIDFGSL-UHFFFAOYSA-N 443.172 4.517 0 40 IJAB COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1 14234327 AEVIXDIGQKOHFN-UHFFFAOYSA-N 427.570 4.655 0 40 IJAB COc1ccc([C@]2(O)c3c(ccc4c3O[C@](C)(CCC=C(C)C)C=C4)NC(=O)[C@H]2OC)cc1 14886603 CPWPNTRWIIAFEG-IEUSDUHPSA-N 449.547 4.809 0 40 IJAB biogenic,in-vitro COc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1Br 16226703 ITAIJGIIYQEAQD-UHFFFAOYSA-N 434.142 4.891 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C)c3)no2)cc1 16846422 CAHAATGQHXFVKO-UHFFFAOYSA-N 425.535 4.907 0 40 IJAB Cc1cc2c(cc1C)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 19125129 QUWUPOHAZZIQCB-NHCUHLMSSA-N 436.379 4.994 0 40 IJAB Cc1ccc(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 19209703 TUTWYCFGDMYPAB-QHCPKHFHSA-N 429.568 4.518 0 40 IJAB CCCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2cccnc2)C1 19503596 QNUPAHKWTMFXDC-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB CC(C)c1ccc(OCc2cc([C@H]3CCN(C(=O)c4[nH]nc5c4CCCCC5)C3)n[nH]2)cc1 19704616 ZHWSHCHWTMNMCX-IBGZPJMESA-N 447.583 4.734 0 40 IJAB Cc1ccc(F)cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 20023911 TZZHNBUUHJZJOI-GOSISDBHSA-N 440.540 4.745 0 40 IJAB Fc1cccc(-c2nnc([C@@H](c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1 20534382 VPDCCQRJJKBHBP-JOCHJYFZSA-N 449.917 4.836 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCC[C@H]1c1nc2ccccc2s1 31391433 GQCIRGGBFZZMGD-IBGZPJMESA-N 430.533 4.645 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C12CCCC2 32105703 RSXUWSWPXIWUGS-FQEVSTJZSA-N 446.469 4.843 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(Br)s2)ns1 32593507 KGZFXXXJCNBTJV-UHFFFAOYSA-N 430.736 4.700 0 40 IJAB COc1ccc(OC)c([C@H](CNC(=O)c2cc(-c3ccc(C)cc3)on2)N2CCCCC2)c1 32622410 KDCOOQDIZWTJDX-QHCPKHFHSA-N 449.551 4.624 0 40 IJAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)Nc1cc(F)cc(F)c1 32882281 SITCPGYWMJEVNE-UHFFFAOYSA-N 449.529 4.863 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccc(F)cc1 57473433 VTGFXKTUSBGYJG-UHFFFAOYSA-N 439.537 4.571 0 40 IJAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2cccc(CSc3ccccn3)c2)cc1F 58158135 KMCUPSMKHMSOSX-KRWDZBQOSA-N 439.556 4.981 0 40 IJAB O=c1c(S(=O)(=O)c2cccc(Cl)c2)cn(Cc2ccccc2)c2cc(F)c(F)cc12 67340600 BOPMSYMWKBFMAQ-UHFFFAOYSA-N 445.874 4.814 0 40 IJAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)n1 72346245 UXXQWMHSWGFKOG-GOSISDBHSA-N 438.934 4.857 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CCCN(C(=O)c3n[nH]c4c3CCCCCC4)C2)n1 72375006 OCFDFHZXWJAACN-IBGZPJMESA-N 444.583 4.931 0 40 IJAB O=c1c2ccccc2nc(/C=C\c2cc(Br)ccc2O)n1-c1ccc(O)cc1 83330934 SLRHVYJUCLGAGS-XGICHPGQSA-N 435.277 4.730 0 40 IJAB COc1ccc(CN(C(=O)c2cnc3c(c2)c(C)nn3C)[C@H]2CCCC[C@@H]2C)cc1OC 95459179 HCSGYRYURNIQQS-KKSFZXQISA-N 436.556 4.515 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(N(C)C)ncc3-c3ccncc3)CC2)cs1 100739126 USCBNTOSAAMQTR-IZAXUBKRSA-N 435.597 4.678 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220561837 JVFYICSGMQZMSM-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)S(=O)(=O)CC 222393733 NZOQWTXSMDSTQO-UHFFFAOYSA-N 438.549 4.694 0 40 IJAB COCc1nn2c(ncc3c(=O)n([C@H]4CCC[C@@H](C)[C@@H]4C)ccc32)c1-c1ccc(F)cc1 223062044 RQWJYQLSLQFHSJ-XFQAVAEZSA-N 434.515 4.994 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2ccccc2)c1C 223077078 KVVXTXOGFOIQBT-ZEQRLZLVSA-N 434.609 4.807 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223083917 PCCWKXWSSODMRO-XMMPIXPASA-N 432.589 4.555 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223236359 JQHPREGLWGZCLN-HXUWFJFHSA-N 436.980 4.905 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 224019148 GCXVCXAMAGNPMZ-SANMLTNESA-N 444.575 4.540 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 224066171 XUXDJEQHBPQGLO-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CN(Cc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 224075437 GQFJXBUSDXSDCE-UHFFFAOYSA-N 430.529 4.913 0 40 IJAB CN(c1ccc(C(=O)NCCCSC2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224179595 MTSAPYAOELMBBO-UHFFFAOYSA-N 446.638 4.698 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)c1 224522713 MIIMZXQPQQYCTD-RPWUZVMVSA-N 441.560 4.761 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1Br 224943968 UVLAWRHIIZNWBI-RTBURBONSA-N 427.371 4.668 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 225174601 UEJDPHOUTFPJBK-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 225659843 GBRCBEZKJBFASW-SIKLNZKXSA-N 428.548 4.543 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)cc1Cl 225741147 IJVSJVRKGXYFRZ-HNNXBMFYSA-N 431.989 4.644 0 40 IJAB COc1cccc(-c2noc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1 225824157 HJRQQFQIYLYOAM-UHFFFAOYSA-N 425.794 4.989 0 40 IJAB CCc1sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 239425876 VKKGASBUOOQNLP-ILRDRHFLSA-N 439.533 4.616 0 40 IJAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3Cc3ccc(/C=C/C(=O)O)cc3)O[C@@H]21 257205229 AYDILGNUGWCLDS-NSEYEFSQSA-N 449.547 4.685 0 40 IJAB O=C(C[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CC[C@@H]1Oc1ccccc1)N1CCCCC1 257207682 BITNHQAVCYBQMY-UNMCSNQZSA-N 448.554 4.511 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CC2CCCC2)CC1 257246225 ITDMGRWBYBAZHA-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB COc1ccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)COc4ccccc4OC)C3)c2)cc1 257307865 TUKZFYKGOYCOEX-LJQANCHMSA-N 447.535 4.546 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@@H](Cc2cccc3occc23)C1 257343583 ZTOPOWQVQOKFCY-NRFANRHFSA-N 432.564 4.750 0 40 IJAB NC(=O)/C=C\c1cc(Br)c(-c2ccc(Br)cc2Br)o1 352066472 LWTWMNVXSWLAFR-RQOWECAXSA-N 449.924 4.733 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(OC(C)C)c1 408703555 SQBVHDCFMHQPDM-UHFFFAOYSA-N 430.570 4.599 0 40 IJAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)COc1cc(Cl)c(Cl)cc1Cl 408714173 KJENQGPSBMHDJM-UHFFFAOYSA-N 426.687 4.734 0 40 IJAB COc1ccc(OC)c(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1 408970920 DZUXUJQXTLWQGV-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB O=C(CSCc1cccc(Br)c1)Nc1ccccc1C(=O)N1CCCC1 409027437 HYOILQUILCWAQT-UHFFFAOYSA-N 433.371 4.557 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@@H](C)C[C@H]2[C@]1(O)C(F)(F)F 409052994 GAOKWIKVFOPNDW-HNYPWWNKSA-N 439.261 4.646 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CC[C@@H]4[C@H]3[C@@H]4C(F)(F)F)nn2-c2ccccc2)cc1 673919364 PKJRVWICUOGTCT-WMQCIHAUSA-N 427.426 4.571 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2CC)cc1 687602 UDNOVRVVCMVRAM-INIZCTEOSA-N 426.542 4.568 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1Cl 870493 IXQFCGIXAJPMPJ-UHFFFAOYSA-N 436.368 4.773 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2C)n1-c1ccccc1 877854 LRDPMLSECILHDW-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(F)cc3)C3CCCC3)cc2c1 880129 BPADIPJVXGVQNL-UHFFFAOYSA-N 425.529 4.817 0 40 IJAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1 922173 UYGIOKUGQWIFJU-UHFFFAOYSA-N 433.464 4.865 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(C)cc3)cc2c1 924141 HOMMGXYFZJREDZ-JOCHJYFZSA-N 435.593 4.777 0 40 IJAB Sc1nnc(-c2ccc(COc3ccc(Cl)cc3Cl)o2)n1C[C@H]1CCCO1 2790898 VVXPINDBNQAMHU-GFCCVEGCSA-N 426.325 4.892 0 40 IJAB O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1c(Cl)cc(Cl)cc1Cl 3246780 XCKRWJNTBZNJOQ-DUXPYHPUSA-N 428.655 4.571 0 40 IJAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1ccc(Cl)cc1 3254499 AUQUAXHGVXCASN-UHFFFAOYSA-N 439.739 4.851 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1 3266248 UCTNJSYLCIZSNB-UHFFFAOYSA-N 431.521 4.802 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1cccnc1Cl 3343593 SUMRELGMIWFPCP-UHFFFAOYSA-N 433.924 4.985 0 40 IJAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3cc(Cl)cc(Cl)c3N)n2)cc1 3349344 KFQZUEKWBBBYSW-UHFFFAOYSA-N 436.320 4.803 0 40 IJAB CCc1cc2c(CSc3nnc(Nc4ccc(OC)cc4)s3)cc(=O)oc2cc1O 3372497 AOFFIXWNXRMGMA-UHFFFAOYSA-N 441.534 4.957 0 40 IJAB CC(C)Cn1c(SCC(=O)N[C@@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 3454652 KBRXQCITRNEQJZ-HNNXBMFYSA-N 429.973 4.675 0 40 IJAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC[C@H]1CO 4029085 PUWRAXNZOZMMTO-CKSJMSFISA-N 435.649 4.793 0 40 IJAB biogenic c1ccc([C@H]2OC[C@H]3O[C@H](c4ccccc4)O[C@H]([C@H]4CO[C@@H](c5ccccc5)O4)[C@H]3O2)cc1 4403244 YZYKMYZMAYASBX-ZZSQLRJRSA-N 446.499 4.698 0 40 IJAB CCOC(=O)c1sc(NC(=O)COc2cccc3ccccc23)c(C(=O)OCC)c1C 8832409 YKDHKKLKRPXMMB-UHFFFAOYSA-N 441.505 4.581 0 40 IJAB Cc1nc2nc(SCC(=O)c3ccc(Br)cc3)[nH]c2cc1Br 9210930 UWRZGUBBNUPZTD-UHFFFAOYSA-N 441.148 4.766 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N(C)Cc1ccccc1 9250367 HTKBUQFIXKMABY-UHFFFAOYSA-N 434.561 4.644 0 40 IJAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(COc3ccccc3C(C)C)n2C)sc1C 9289965 NWXYQAJZSVYORJ-OAHLLOKOSA-N 445.614 4.710 0 40 IJAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(OC[C@@H]2CCCO2)cc1 9350365 PQJVIEMXYSSRFX-WIOPSUGQSA-N 441.531 4.835 0 40 IJAB O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1ccc(F)cc1 9371653 PAKIMQCYJXEJKK-NRFANRHFSA-N 439.870 4.959 0 40 IJAB CC(C)Cn1c(SCc2cn3cc(Br)ccc3n2)nc2ccccc2c1=O 9403788 IBXIDUOAMSJVDQ-UHFFFAOYSA-N 443.370 4.755 0 40 IJAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 9408990 JRTHSWZGOBNTTR-DEOSSOPVSA-N 429.476 4.910 0 40 IJAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)s1 9509087 LPAPDSUGVZWHHQ-RHSMWYFYSA-N 440.594 4.965 0 40 IJAB Cc1ccc(NC(=O)Nc2nc(CC(=O)NCCc3ccc(Cl)cc3)cs2)cc1 9625454 XZZXZKNVBDODGY-UHFFFAOYSA-N 428.945 4.650 0 40 IJAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9666389 QMRRMLSJTHGUCS-NSHDSACASA-N 435.525 4.526 0 40 IJAB Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1C 9708873 PDVCJCLAIJLWFS-UHFFFAOYSA-N 428.899 4.605 0 40 IJAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 9804733 WOPQJDNNCKCMJN-FQEVSTJZSA-N 436.733 4.710 0 40 IJAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 9971816 HWHTUVTUZCLXEG-HSZRJFAPSA-N 444.535 4.656 0 40 IJAB COc1cc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc(OC)c1OC 10120232 JFEDHCPEHFEBRO-UHFFFAOYSA-N 448.431 4.502 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1 10187633 UBJDZZYMQHAVHA-UHFFFAOYSA-N 437.908 4.963 0 40 IJAB COc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1Cl 10434982 RYEUDCWCOZCSNM-OAHLLOKOSA-N 430.835 4.809 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1 11001357 DWWGUGQTLABUCX-INIZCTEOSA-N 429.476 4.912 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCCCCC2)cc1 12533437 BEGWTTRNINTQID-UHFFFAOYSA-N 426.517 4.987 0 40 IJAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCC[C@H]2CCCC[C@@H]21 12632064 KVDNXVPVWDYUCH-CTNGQTDRSA-N 439.629 4.531 0 40 IJAB CCOC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12645346 XXJUIJBHMZTXCV-QFIPXVFZSA-N 448.519 4.759 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2C2CC2)c1C 12697630 OUXDCDVGEGQFMU-AWEZNQCLSA-N 428.583 4.776 0 40 IJAB O=C(NCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1ccc(Cl)cc1Cl 12813806 NCIQNGPGQTXDIV-INIZCTEOSA-N 434.348 4.697 0 40 IJAB O=C(CSc1nnc2n1CCCCC2)N1N=C(c2cccs2)C[C@@H]1c1cccs1 13110085 ULLCDDPBDAOXRX-OAHLLOKOSA-N 443.623 4.598 0 40 IJAB Cc1cc(/C=C/C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c(C)n1Cc1ccco1 13126506 IMFJRTAEWCLZND-VAWYXSNFSA-N 428.536 4.663 0 40 IJAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1COc1ccccc1 13165238 KOFNYVZGUMBIBC-UHFFFAOYSA-N 445.544 4.964 0 40 IJAB CC(C)n1c(C(=O)O[C@H](C(=O)NCCc2ccccc2)c2ccccn2)cc2sccc21 13561554 FIESJIHOEGZWBG-QHCPKHFHSA-N 447.560 4.936 0 40 IJAB O=C(Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1)NCc1cccs1 13716729 UAXJHTYSGVQWIC-UHFFFAOYSA-N 449.359 4.931 0 40 IJAB CCc1nnc2sc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)nn12 14273218 LDYDXSDFJIZFNM-UHFFFAOYSA-N 441.944 4.865 0 40 IJAB O=C1N(Cc2ccc(Cl)cc2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1 15868362 FMMYGXJUSCWHKG-UHFFFAOYSA-N 430.888 4.810 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cs2)cc1 16263166 GBQNPACOWFYEMK-IBGZPJMESA-N 438.940 4.725 0 40 IJAB COc1ccc2nc(SCc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)[nH]c2c1 16804631 GZSMWXFPHFZVGW-UHFFFAOYSA-N 432.480 4.702 0 40 IJAB Nc1c(C(=O)Nc2ccccc2)c2ccccc2n1C(=O)c1ccc(Br)cc1 16806925 MKJJOLUHKSKVLT-UHFFFAOYSA-N 434.293 4.927 0 40 IJAB Cn1cc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)c2ccccc21 19290371 IDRXPKCDOQGFRD-CLJLJLNGSA-N 442.559 4.716 0 40 IJAB Cc1ccc(C(=O)N[S@@](=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1 19419179 UOGCYXKMACLALU-GDLZYMKVSA-N 425.897 4.877 0 40 IJAB Cc1cc(C)n([C@@H](C)CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)n1 19572714 UNDTUGUDIIJTIX-AWEZNQCLSA-N 431.487 4.639 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C(=O)C3CCCC3)CC2)sc1CCOc1ccc(F)cc1 19738691 IZSSVMLLZNNPRF-XMMPIXPASA-N 446.588 4.602 0 40 IJAB COc1cc(C)ccc1CN1CC[C@@](Cc2cc(C3CCCCC3)no2)(C(=O)N(C)C)C1 19739229 LFQMXPDQTYLCFV-SANMLTNESA-N 439.600 4.562 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C 22427283 XLUKYSXQQZJTFW-KRWDZBQOSA-N 446.569 4.577 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 28609006 YZSKNDNXZABGIP-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB Cc1csc(CNC(=O)c2cc(-c3ccccc3C(F)(F)F)nc3onc(C)c23)n1 29885684 XUKPDDXONWXGCQ-UHFFFAOYSA-N 432.427 4.912 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)N2CCCCC2)cc1 32623506 TYQBVIJOJVUGEE-DEOSSOPVSA-N 433.552 4.924 0 40 IJAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)no1 32845897 SUYQIMTXJSUARK-WAIKUNEKSA-N 449.532 4.695 0 40 IJAB CCN(CC)C(=O)N1CCC(C(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)CC1 32913104 WTYKQPNOFYWPQI-LSCLNCKRSA-N 445.607 4.574 0 40 IJAB O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@H](C(F)(F)F)C1 34864641 NLQXWOAIDVRQDA-PXNSSMCTSA-N 429.429 4.706 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(Cl)cc3)cnc2c1-c1ccc(OC)cc1 38829746 HECUYNYGQDAASX-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB CCOc1ccc(-c2nc(C(=O)Nc3cccc(OCCn4cccn4)c3)cs2)cc1 40135698 IYKGCMPAVSOEQF-UHFFFAOYSA-N 434.521 4.737 0 40 IJAB COC(=O)c1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 40485610 JINCLAROTAFNQE-QHCPKHFHSA-N 429.472 4.535 0 40 IJAB Cc1cc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)nc(N2CCCC2)n1 49028102 NCLUREKXXWVVLM-UHFFFAOYSA-N 446.511 4.544 0 40 IJAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1 64026563 VXUYZIPBKLWPSO-GFCCVEGCSA-N 449.363 4.936 0 40 IJAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(F)cc3Cl)oc12 67299049 IWIYROIMVSQANU-ROMGYVFFSA-N 426.831 4.989 0 40 IJAB CC[C@H]1CN(C(=O)c2cccnc2Sc2ccccc2)CC[C@@H]1NC(=O)OC(C)(C)C 89948610 QOLZEBCLOGXWPJ-PXNSSMCTSA-N 441.597 4.998 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](CC(=O)Nc2cccnc2)c2ccccc2O3)o1 96242986 BGDUCXRHHUJPLU-LJQANCHMSA-N 445.519 4.553 0 40 IJAB O=C(Nc1ccccc1Cc1nc(-c2cccs2)no1)c1ccc(Cn2ccnc2)cc1 96358090 YYMPQEUDBNRVOY-UHFFFAOYSA-N 441.516 4.886 0 40 IJAB Cc1c(C(=O)NC[C@H]2CC[C@H](c3c(C(N)=O)sc4ncccc43)CC2)[nH]c2ccccc12 100688333 UYDODIVZBWXSRZ-IYBDPMFKSA-N 446.576 4.889 0 40 IJAB Cc1ccc(NC(=O)CS[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1 101670356 XILZQVQFKSMUHO-JOCHJYFZSA-N 446.528 4.791 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 138508810 SAZWKTZYGICCIA-RTBURBONSA-N 429.303 4.502 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220724724 IUPPKMMLPRIXMF-YLJYHZDGSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 222601769 RMVSENDLBJDKAX-HXUWFJFHSA-N 437.367 4.704 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2N1CC(C)C 223120021 JAYZPOXARVQKJK-UHFFFAOYSA-N 440.352 4.829 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 224050856 RTQQQNSMQXVWIJ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 224280116 VJBUYAKUJJZFIE-MRXNPFEDSA-N 436.980 4.761 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C 224280339 CRFGFBUUIRXNJC-IBGZPJMESA-N 430.589 4.557 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NCc3ccc(F)cc3)c2)cc1 224343725 YIVDYUJYXNEUCM-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224535963 SMNROOYXILCBIH-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1ccc(OC)cc1 224596554 VONIFZPUXPLAGT-UHFFFAOYSA-N 435.520 4.654 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 224670013 IYFFYRPBOKCFKX-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224997537 GURLXSBHZJKWAV-FQEVSTJZSA-N 438.612 4.869 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225014627 BFPOAFCFSDSOPH-SFTDATJTSA-N 426.626 4.869 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225157505 NKOJZCKMOHZMKF-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225234947 BKQSHIRINVVKCT-ROUUACIJSA-N 448.966 4.807 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1 225324938 LXCKQGKDXHUWQC-VWLOTQADSA-N 436.596 4.802 0 40 IJAB COc1ccc(C(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1 257270897 MWCGPJXRXPZAKB-ZWOKBUDYSA-N 443.613 4.592 0 40 IJAB O=C(O)c1cccc(CN2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)c1 257330580 XOZDLMHPYGAAJY-RBBKRZOGSA-N 427.928 4.933 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(C)cc3C)c2)c1 260561438 DLBMUXKJJUAVQN-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CCc1ccc(N([C@@H](C)C(=O)N[C@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260945409 UXBWFNDMSOVCOW-MHECFPHRSA-N 442.625 4.550 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3)C2=O)cc1OC 408726858 NJPKCHCFWSUUPX-LICLKQGHSA-N 449.326 4.572 0 40 IJAB COCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(Cl)cc1 409097793 ONPJADIBMXBFIV-UHFFFAOYSA-N 430.961 4.593 0 40 IJAB O=C(CN1C(=O)N/C(=C\c2ccccc2Sc2ccccc2)C1=O)Nc1ccccc1F 409214244 XAUCOKLWZWPJLT-ZHZULCJRSA-N 447.491 4.508 0 40 IJAB O=C(Nc1cccc(N2CCCCC2=O)c1)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 506185952 CDKFSWCZLRJDKE-KRWDZBQOSA-N 446.334 4.502 0 40 IJAB Cc1cc(F)ccc1-c1ccc(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1F 522668155 ULOOSPHKYKDXBT-UHFFFAOYSA-N 446.379 4.932 0 40 IJAB OCc1cc2ccccc2nc1NCC1(c2cccc(Br)c2)CCOCC1 606152070 CHKYLWHKMDDAOR-UHFFFAOYSA-N 427.342 4.650 0 40 IJAB Cc1cc(C(=O)Nc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2)ccc1[S@](=N)(=O)O 676616216 OLBRLZIHVINHSQ-UHFFFAOYSA-N 433.493 4.578 0 40 IJAB CC(C)(CNc1nc(C(F)(F)F)nc2cc3c(cc12)OCO3)N1CCc2ccccc2C1 1615566509 UTWPWNRTONATHV-UHFFFAOYSA-N 444.457 4.626 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C)c1ccccc1 667456 KILNTQSITAOYKX-ZDUSSCGKSA-N 426.929 4.851 0 40 IJAB aggregator Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)S(=O)(=O)c1ccccc1 923091 DYZGASPEVPMODD-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)c(Br)cc1O 1013052 YMKLKGBCRPINEY-RQZCQDPDSA-N 434.311 4.790 0 40 IJAB O=C(c1cccs1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1339759 NDJHSGOIVWFTLF-UHFFFAOYSA-N 435.574 4.768 0 40 IJAB COc1cccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 1365849 SPCGMMOFUXTTPF-SFHVURJKSA-N 440.487 4.842 0 40 IJAB O=C(c1ccncc1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2nc1Cl)OCO3 1367932 NNBWSKXGAMMKFW-UHFFFAOYSA-N 449.869 4.994 0 40 IJAB O=C(NC(=O)c1ccccc1Cl)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 1580164 NWAJNLMYEZSIET-UHFFFAOYSA-N 440.727 4.614 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(C)c1 2446265 DXWBERQNSKVEQT-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)c1ccccc1 3276520 OGCMSUOXMVQLNE-YVIRBKRRSA-N 447.487 4.736 0 40 IJAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1c(F)cccc1Cl 3437474 VQYHLNPBVPMQDC-UHFFFAOYSA-N 442.874 4.930 0 40 IJAB COc1ccc(-c2cc(-c3ccc(C)c(C)c3)nc3sc(C(N)=O)c(N)c23)cc1OC 6148025 XYPDUCIKKIXTGW-UHFFFAOYSA-N 433.533 4.945 0 40 IJAB C[C@H](NC(=O)CSc1nnc(NCc2ccccc2)s1)c1ccc2c(c1)CCCC2 8750220 FULLULQVABGLGG-INIZCTEOSA-N 438.622 4.999 0 40 IJAB CC1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1 9101447 LDJYOOYNZBDSNE-UHFFFAOYSA-N 425.479 4.661 0 40 IJAB Cc1ccc(COc2ccc(/C=c3\sc4nnc(-c5cccc(C)c5)n4c3=O)cc2)cc1 9189348 PWMBADCQYPLSFW-HAHDFKILSA-N 439.540 4.562 0 40 IJAB CCc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9197069 ICDSDOBZBRGIJJ-UXHICEINSA-N 441.988 4.763 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1 9209446 KIXOQLCUOMHEKT-MOPGFXCFSA-N 449.511 4.886 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1cccc(Cl)c1 9225742 DICZTTVXQVZYQB-HSZRJFAPSA-N 438.911 4.959 0 40 IJAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c1C 9238260 DASANNYKMLNWFL-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cc(C)ccc1C)S2 9239428 AHEJWHYLTVOSON-VQTJNVASSA-N 441.988 4.899 0 40 IJAB Cc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)NCCc2ccccc2)cc1 9250054 QZMLEKPDYVCPHR-UHFFFAOYSA-N 433.577 4.710 0 40 IJAB CCOc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 9284623 RIKLJSXSNZXVAC-ZDUSSCGKSA-N 444.509 4.525 0 40 IJAB CCOc1cc(C(=O)N2CCN=C2SCc2cccc(C)c2)cc(OCC)c1OCC 9381068 HYVDSXHNDPMUMQ-UHFFFAOYSA-N 442.581 4.936 0 40 IJAB Fc1ccc([C@H]2c3[nH]cnc3CCN2C(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 9382429 QHOKDTVHUUDXCM-SFHVURJKSA-N 436.434 4.792 0 40 IJAB O=C(NC1CC1)[C@H](Oc1ccc(Br)cc1Br)c1ccccc1 9465349 HBQKJCSXPSRAMQ-MRXNPFEDSA-N 425.120 4.610 0 40 IJAB CCOc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2-c2ccccc2F)cc1 9632185 HAJNXEGCXQJAPG-UHFFFAOYSA-N 440.544 4.623 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-n2cccc2)c1 9707909 HZCIHYDKCIRMLF-UHFFFAOYSA-N 441.919 4.890 0 40 IJAB COc1cc(C(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)ccc1OC(F)F 9712598 HXTNCNRWTJXFJO-UHFFFAOYSA-N 428.387 4.709 0 40 IJAB CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nnc1-c1cccs1 9725444 QNIZJPQHHCKBAH-OAHLLOKOSA-N 426.611 4.875 0 40 IJAB CCOc1ccc2ncc3c(-c4ccccc4)nn(CC(=O)NCc4ccccc4)c3c2c1 9725575 JUTBHTCYCOFSHF-UHFFFAOYSA-N 436.515 4.967 0 40 IJAB Cc1ccccc1NC(=O)Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21 9856240 FRVAQBIVHZKGLB-UHFFFAOYSA-N 430.891 4.833 0 40 IJAB C[C@@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccccc1F 9933741 ACETWRRRPQQQJL-MRXNPFEDSA-N 443.486 4.937 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2cc(C)cc(C)c2)cc1 10449730 SIGIRMFUQUBLPH-NRFANRHFSA-N 448.588 4.785 0 40 IJAB COc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 12414518 FHJHHPQGMAEYMV-UHFFFAOYSA-N 437.858 4.503 0 40 IJAB Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1 12477661 XRKOUHAPLYUSKU-DEOSSOPVSA-N 435.593 4.853 0 40 IJAB O=C1C[C@H](C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c2ccc(F)cc2N1 12779689 PZWRODQHEJZHGP-NSHDSACASA-N 431.183 4.672 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2 12815533 JAVWDGADGQKILA-UHFFFAOYSA-N 433.390 4.809 0 40 IJAB CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2scc(-c3ccccc3)c2c1=O 12822042 QZZWMZJEXJRRLA-UHFFFAOYSA-N 429.611 4.882 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2sccc2C)cc1 12868661 OGTALOLEXOGVJF-KRWDZBQOSA-N 428.583 4.519 0 40 IJAB CC(C)C(=O)N1CCC(C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)CC1 12975504 WYEKRZAYMNRPJM-UHFFFAOYSA-N 430.495 4.712 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(F)cc1F)CC2 12992664 VZMCOPIWGUSRRL-VWLOTQADSA-N 438.474 4.568 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N3c4ccccc4C[C@H]3C)cc2)S(C)(=O)=O)cc1 13613050 XRIVNYLMXVLVRA-LJQANCHMSA-N 434.561 4.553 0 40 IJAB Cc1cccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c1 13672386 GNHGFSFJTBOTHE-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB CC(=O)Nc1ccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c(C(F)(F)F)c1 14120479 PTFMCHQQBVMCFV-UHFFFAOYSA-N 446.429 4.660 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCC(=O)c1ccc(F)cc1 15474260 UDJKAVXIGHHIPE-UHFFFAOYSA-N 444.812 4.558 0 40 IJAB C[C@@H]1Sc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cc2NC1=O 15640580 BOOWARFYUHIFBC-NSHDSACASA-N 432.427 4.576 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 15976976 GUVVESNQMLIQKZ-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1 17201129 BACUSCFCHJVWBG-UHFFFAOYSA-N 427.279 4.931 0 40 IJAB CCOc1cc2c(cc1CN1CCC(c3ccc(-c4cnn(C)c4)cn3)CC1)O[C@H](C)C2 19688068 LQZLHVXHIDBCEJ-GOSISDBHSA-N 432.568 4.584 0 40 IJAB Cc1nn(-c2ccccn2)c2nc(C3CCN(C(=O)CCc4ccccc4F)CC3)ccc12 19744616 INWIPMATFLMIJS-UHFFFAOYSA-N 443.526 4.602 0 40 IJAB Cc1nn2c(nnc3c(=O)n(-c4cc(Cl)ccc4Cl)ccc32)c1-c1ccc(F)cc1 19962707 YXPVPCHJAVWXIC-UHFFFAOYSA-N 440.265 4.850 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 20458396 DORJJEZKGWXWID-VOIUYBSRSA-N 436.533 4.553 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccccc2Cl)n2c1nc1ccccc12 20675194 VVCSIUAZMRAJHN-WOJBJXKFSA-N 425.916 4.605 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCC[C@@H]1c1cccs1 24629835 JSLGZYLISCHJJE-HXUWFJFHSA-N 447.585 4.903 0 40 IJAB O=C(NCc1ccccc1)c1noc(C(=O)NCc2ccccc2)c1-c1ccc(Cl)cc1 27755291 VUPMXVJVORPUAM-UHFFFAOYSA-N 445.906 4.855 0 40 IJAB CCCc1noc([C@H](C)Sc2nc3sc(C)c(CC)c3c(=O)n2C[C@@H]2CCCO2)n1 27771902 WBYKHUAYPUHQPA-KBPBESRZSA-N 448.614 4.697 0 40 IJAB COc1cc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)cc(OC)c1 32093262 FHWASPCUPHZCBN-SFHVURJKSA-N 440.887 4.701 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccccc3F)nn1-c1ccccc1F)C2 32100305 JCUOSVSZRVJZOU-UHFFFAOYSA-N 447.441 4.991 0 40 IJAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2)c1 32106980 IANBXOWXWJNXMF-GFCCVEGCSA-N 437.359 4.560 0 40 IJAB CCCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 32125373 IMCIECLHPRLNRC-UHFFFAOYSA-N 443.547 4.690 0 40 IJAB C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)NCc1ccccc1CN1CCOCC1 32795082 CXLJLUOHFBVHHQ-INIZCTEOSA-N 436.383 4.728 0 40 IJAB CC(=O)N[C@H](CC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)c1cccs1 32879907 FDTUSCZLAPNQCD-KHBNHNKUSA-N 430.573 4.729 0 40 IJAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)CC1 32900643 TZYYTFFDDADACV-UHFFFAOYSA-N 438.528 4.916 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCc2ccc(C#N)cc2)c1 33741331 RAAYHOZWSHPKNK-QFIPXVFZSA-N 431.517 4.905 0 40 IJAB CCCOc1c(Cl)cc(C(=O)Nc2cccc(I)c2)cc1OC 33759513 QCDLQQIJCUGTCN-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB O=C(Cc1csc(-c2cccc(Br)c2)n1)Nc1ccc(-c2nnco2)cc1 40059726 WJHWSNPQQKLBCO-UHFFFAOYSA-N 441.310 4.804 0 40 IJAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4n3C)c12 40156273 GPRUNMMLUUJTKM-OAQYLSRUSA-N 430.556 4.654 0 40 IJAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1Cl 44885617 WDFWZTFUAHHTPU-UHFFFAOYSA-N 438.716 4.633 0 40 IJAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC)cc1 44899780 CYIDKIQZCWHQIN-QHCPKHFHSA-N 438.549 4.686 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)C1CCCCC1 57488093 XWNKEGTXAPLVPE-UHFFFAOYSA-N 448.013 4.984 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)c1 57488273 PULVTDPEKASIPG-UHFFFAOYSA-N 441.622 4.947 0 40 IJAB CCC1CCC(N(C(=O)Cc2nc3nc(C)cc(C)n3n2)[C@H](C)c2ccc(F)cc2)CC1 72269946 KSKVQOUMWXGESH-FLPIEVNYSA-N 437.563 4.981 0 40 IJAB CNc1ncccc1CN1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359814 VGJSBKXDNVLWNU-KRWDZBQOSA-N 427.474 4.979 0 40 IJAB CCCN(C(=O)c1coc(-c2csc(C)n2)c1)C1CCN(c2cc(C)nc(C)n2)CC1 95397202 BLRLQKPTJQUGCA-UHFFFAOYSA-N 439.585 4.640 0 40 IJAB COc1ccc(CN(Cc2sc3ccccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 96102407 GYHUAQWDQYCSKM-MRXNPFEDSA-N 435.998 4.753 0 40 IJAB CC1CCC(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)CC1 101095088 CVDHGLBCIDSBTI-HOLVRADWSA-N 433.980 4.658 0 40 IJAB O=C(Nc1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102084133 ZZTIUBVCIBVSPX-IRXCLELFSA-N 434.495 4.650 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 195530666 WSSPXDSLJIVZFS-OJROKELRSA-N 446.926 4.823 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OC)c1 214905701 JTJITEYXUCHLTB-RQZCQDPDSA-N 434.311 4.703 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1O 215052723 IFYJKVGXRYGRDD-LICLKQGHSA-N 434.311 4.790 0 40 IJAB COc1cc(CNC(=O)COc2cc(C)c(Br)c(C)c2)ccc1OC(C)C 218839376 LRKBKPYUVYWQBW-UHFFFAOYSA-N 436.346 4.557 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 222810968 GCJDCCJKCDIDSC-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 222852923 YGLMTKXMGZFYIB-HSZRJFAPSA-N 442.625 4.818 0 40 IJAB Cc1ccc(CSCCNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1 222932174 PFJYFCIGWMDNBI-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 223040919 QHKRCGXJXDHRBL-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 223067005 IKXDHRWQRYVJNB-ROUUACIJSA-N 430.976 4.613 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2cccc(Cl)c2C)cc1 223604050 REHYVVPVNIVECW-UHFFFAOYSA-N 447.000 4.769 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223950687 COBCGCVNLIKLDX-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCC3CCCCCC3)ccc2C)cc1 224062586 JSLORHDUSNLDQB-UHFFFAOYSA-N 444.597 4.895 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(OC)c(COc3ccccc3Cl)c2)cc1 224132316 QXYIJLXGTYVGHZ-UHFFFAOYSA-N 425.912 4.909 0 40 IJAB COc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224423715 NVHXBOBRQNFHLC-KRWDZBQOSA-N 449.016 4.630 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)c1 224544146 WDVSNJGWBJXCEY-DNQXCXABSA-N 441.560 4.512 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 224628457 DOQMVPGRXGGQAB-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1C 224835830 FNYOGHQXTPZKJO-XZOQPEGZSA-N 436.581 4.714 0 40 IJAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225746095 XSDBAQLGQVDJNL-SANMLTNESA-N 446.566 4.781 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)C[C@@H]2C=CCC2)CC1 257205735 BAJLVTSNJWBFPU-NJDAHSKKSA-N 440.632 4.828 0 40 IJAB COc1cc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc(OC)c1OC 408575989 PMPWTXMYFPGJCQ-UHFFFAOYSA-N 430.353 4.682 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 408661268 FLTFHEXLAFHXAZ-UHFFFAOYSA-N 430.504 4.930 0 40 IJAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 409157803 NNOXXXKSABOFIV-ONDHQXCVSA-N 428.485 4.678 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3Cl)C2=O)cc1 409175055 YVSAGWUPSLHVLA-LZYBPNLTSA-N 437.304 4.677 0 40 IJAB Cn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 409413467 BBBCUVRVWQGBDA-BKQUXSEHSA-N 431.624 4.923 0 40 IJAB C[C@H](NC(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1)c1ccc2nc(O)[nH]c2c1 589048204 WSISRBJHXGFIBK-INIZCTEOSA-N 442.519 4.821 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)on1 643550318 CGFZGNURNDRNGU-UHFFFAOYSA-N 447.583 4.823 0 40 IJAB CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)cc1 1439797 ZNAPNTCRHPGKDQ-UHFFFAOYSA-N 445.544 4.824 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(O)cc1)c1ccc(Cl)cc1 1776150 DPTKKNQGHNWKNG-UHFFFAOYSA-N 426.885 4.533 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12 2151923 LDRAXLUYUCTCSF-INIZCTEOSA-N 437.492 4.511 0 40 IJAB biogenic CCOc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 2720339 RVYHVJMMDWDEJJ-UHFFFAOYSA-N 438.534 4.990 0 40 IJAB C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)c1ccc(-n2ccnc2)cc1 8720174 OQXWWBNVWOOJIB-FQEVSTJZSA-N 427.504 4.708 0 40 IJAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccnn3C3CCCC3)s2)cc1C 8901721 CHBFOCBIALQWKU-UHFFFAOYSA-N 428.587 4.941 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9111756 GFMZJHUGQHSOOJ-UHFFFAOYSA-N 436.537 4.738 0 40 IJAB COc1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4ccc(Cl)cc4Cl)nc3C2)cc1 9158436 MFEYXTPACAHFOG-CYBMUJFWSA-N 442.302 4.957 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc21 9171928 DALDNRKOFOYQKT-UHFFFAOYSA-N 430.570 4.574 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238233 LJEAZOHRZGQROK-VQTJNVASSA-N 447.951 4.996 0 40 IJAB O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1c(F)cccc1Cl 9369265 URTMNSKMHWGXQO-UHFFFAOYSA-N 431.707 4.959 0 40 IJAB Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1 9461055 MZGXICYBIOGFRC-FCHUYYIVSA-N 431.858 4.678 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccc(OC)c(OC)c3)oc3ccccc3c2=O)cc1 9486964 JXUICAACAPQLIK-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB O=C(Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2)c1cccs1 9849979 ZWVZWKOGRZDDBN-UHFFFAOYSA-N 444.306 4.765 0 40 IJAB CCCC[C@@H](CC)CNC(=O)C[C@@H](C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 9851248 XSKBTAGHMZWEOP-WOJBJXKFSA-N 436.040 4.738 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCC(Nc2ccc(Br)cc2)CC1 10060492 OVKVKQZZVCDNIF-UHFFFAOYSA-N 445.382 4.868 0 40 IJAB Cc1ccc(Cl)cc1N1C(=O)N(CC(=O)c2ccccc2)c2ccccc2S1(=O)=O 10273602 NSOGCOCNCIAHCT-UHFFFAOYSA-N 440.908 4.667 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 10336896 VXURJTNAFZRBRK-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccc(Cl)cc2)c1 11021281 AXAUGAIOSRISMU-UHFFFAOYSA-N 438.940 4.898 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(CNc3ccc(C)c(Cl)c3)n2C)cc1 12489676 FQYKQNXFRFZXJS-HNNXBMFYSA-N 429.977 4.817 0 40 IJAB COc1ccccc1[C@H](NC(=O)CSc1c(Cl)cccc1Cl)c1nccn1C 12601198 DNNWENNLKBKSLZ-SFHVURJKSA-N 436.364 4.733 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12760162 VFQHVOHBMJTPSW-SFHVURJKSA-N 436.552 4.503 0 40 IJAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CC(=O)N(C)C)c3ccccc3n2C)cc1 13945674 GTYLNSJODVCBJQ-HHHXNRCGSA-N 437.543 4.787 0 40 IJAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1ccc(-c2ccc(C)cc2)cc1C 14358901 CPSIISLJWLFAKQ-XMMPIXPASA-N 449.572 4.652 0 40 IJAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)C(C)(C)C)[C@@H]2C1=O 16000728 UJXHMWBWBXEYSW-CBPXPLCBSA-N 448.950 4.779 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)c1 16753543 ZVWFPBTZUAZROX-HSZRJFAPSA-N 426.472 4.722 0 40 IJAB CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 17098493 DCGWDVAXYXQILH-UHFFFAOYSA-N 433.533 4.741 0 40 IJAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)c1 17227274 YADZYGOEHNETJF-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CC(C)(C)[C@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4ccccc4F)C3)cc2N1 19082351 NJACFMAUYXMWJH-FSPWUOQZSA-N 438.469 4.986 0 40 IJAB Cc1cc(C(=O)Nc2cnn(Cc3ccccc3F)c2)c2c(C)nn(-c3ccccc3)c2n1 19631650 OWPBAGFNMMKOOS-UHFFFAOYSA-N 440.482 4.674 0 40 IJAB Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1[C@@H](c2ccccc2F)C[C@@H]2NC(=O)CCC[C@H]21 19713825 BHVJNYRTFYPQOH-YTFSRNRJSA-N 447.554 4.786 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccc1 20493068 JVJKRTSVJJHUDQ-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 22357253 QUSGDVHNDMQMOR-LLVKDONJSA-N 447.347 4.533 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)c(C)c2)CC1 23793457 FAFIEOXACYEHGG-UHFFFAOYSA-N 438.572 4.736 0 40 IJAB O=C(c1sc2ccccc2c1Cl)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 31190616 JFJGNHFEIQJOGN-UHFFFAOYSA-N 438.980 4.992 0 40 IJAB O=C(Cc1csc(-c2cccc(Br)c2)n1)NCCCOC1CCCCC1 31498149 ZZKXTJXJYHTGPD-UHFFFAOYSA-N 437.403 4.971 0 40 IJAB Cc1nc(NC(=O)c2ccc(Br)o2)sc1-c1nc(-c2cccs2)no1 32103963 SBBJCTLEEQTTLV-UHFFFAOYSA-N 437.300 4.838 0 40 IJAB COC(=O)c1cc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)ccc1Cl 32124653 WMNNXYZZRZBZLS-UHFFFAOYSA-N 438.867 4.666 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)CCc2c(C)nc(-c3ccccc3)[nH]c2=O)cc1 32905096 PYHBSJLDCFKPGP-XMMPIXPASA-N 445.563 4.830 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1 35289285 YCCMOBBGQPFDQZ-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB COc1ccc(-c2noc3nc(C)cc(C(=O)N[C@H](C)c4cc(OC)ccc4OC)c23)cc1 36619272 PXPOOGYXBSJYNR-OAHLLOKOSA-N 447.491 4.715 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(OC(=O)c3ccccc3OCc3noc(C)n3)cc2)c1 40032349 FVWLRUXBMYPWMC-UHFFFAOYSA-N 443.459 4.737 0 40 IJAB O=C(NCCc1ccccc1)c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)(F)F 72306812 GUQOGYOILONOTE-UHFFFAOYSA-N 427.348 4.882 0 40 IJAB CC[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)CC1c2ccccc2Oc2ccccc21 72324253 QUDQSXIWAZDEOA-IBGZPJMESA-N 439.515 4.619 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@H]3CCCN4CCCC[C@H]34)cccc2c1=O 96343834 NDLVQNHULRWCPT-NFBKMPQASA-N 430.548 4.763 0 40 IJAB Cc1cccc(Cl)c1CNC(=O)[C@@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1 100117363 AHDAHCSJRXRSMF-KRKQSOCOSA-N 437.971 4.643 0 40 IJAB CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104324625 ITTMUAGSVCCSDQ-PMNUGZBVSA-N 439.981 4.623 0 40 IJAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1cccs1 104682986 BZGCKIVKAUHLJM-NBGIEHNGSA-N 434.561 4.562 0 40 IJAB CC(=O)OC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913882 MBYFFXYPNVJEFW-PPWIVZTRSA-N 432.601 4.811 0 40 IJAB biogenic,in-vitro C[C@H](C(=O)CC[C@@H](C)C(=O)O)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118931847 YTJNQAHVNWYWIX-COKCPPFLSA-N 446.628 4.891 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222503759 KIAJQDFMYRAWEP-KRWDZBQOSA-N 433.332 4.624 0 40 IJAB COc1cccc(-c2noc(CNC(=O)CSCc3ccc(Cl)c(Cl)c3)n2)c1 222733270 MQPSSNSNTWRHRD-UHFFFAOYSA-N 438.336 4.602 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 222784515 KOEARLPZJHWQMC-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223356100 AUNYOGROIAMFQM-HHHXNRCGSA-N 444.575 4.542 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223769903 TYNLAZPQMHQHOF-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223919603 YPAJNTJEUJOLLA-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C)cc3)cc2C)cc1 224015051 MNFPHQIWEBNPPN-GOSISDBHSA-N 438.549 4.604 0 40 IJAB Cc1cc(Cl)ccc1N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)S(C)(=O)=O 224769243 AFLQYFFWNZIZNI-UHFFFAOYSA-N 447.000 4.845 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 225243938 AHZWRLAEMBAJEZ-QFIPXVFZSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225312719 NWPZLKMRORBDQS-CVEARBPZSA-N 437.367 4.704 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)c1 225642169 CJIWJWLYQDKPIX-ZEQRLZLVSA-N 447.608 4.774 0 40 IJAB O=C(N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1)C1(c2ccccc2)CCOCC1 257232293 GKGDMDCPSNJBBL-VWLOTQADSA-N 445.538 4.618 0 40 IJAB CC1(C)Cc2cc(CN3CCC[C@@H](c4n[nH]cc4C(=O)N4CCCCCC4)C3)ccc2O1 257325659 WTVJOWHRJUKAHP-HXUWFJFHSA-N 436.600 4.519 0 40 IJAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)Cc1ccc(Cl)cc1 408644213 FKZAWCRMRBBQDH-UHFFFAOYSA-N 431.113 4.789 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408690157 ZVHBKMWXNJYSPU-BJZITVGISA-N 445.346 4.972 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)cc2)c1 408695088 PBYXOBGOLMQBLD-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 409003951 MQGZZHYQNOHAHX-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB O=C(CN1C(=O)N/C(=C/c2ccc(Sc3ccccc3)cc2)C1=O)Nc1ccccc1F 409213992 WDYIXEMCNIUSHW-KGENOOAVSA-N 447.491 4.508 0 40 IJAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O 409347938 PCXXGHDRGZJHEZ-KGENOOAVSA-N 438.549 4.533 0 40 IJAB Cc1cnc(Nc2cccc([C@@H]3CN(C(=O)C45CC6CC(CC(C6)C4)C5)CCO3)n2)s1 2037834686 CKQZKERAUCTAAJ-BSFBHTCNSA-N 438.597 4.706 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(C(=S)N[C@H](C)c3ccccc3)C3CCCC3)cc2c1 880148 AXKCDQPHWTYUIY-QGZVFWFLSA-N 435.593 4.917 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1 931462 RLNNOLHJYAHVOM-NRFANRHFSA-N 439.556 4.662 0 40 IJAB COc1ccc(-c2cc(=O)c3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3o2)cc1 955672 GWALYZXTOGDOBB-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic O=C(c1cc(F)ccc1F)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 1030649 CAMYXLUMCAKITQ-DEOSSOPVSA-N 432.426 4.963 0 40 IJAB COc1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1Cl 1961450 DIVWJZQZFBGCDK-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB CC(C)(C)c1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1 2054838 QPIQWDGIVNATFQ-ATVHPVEESA-N 431.273 4.933 0 40 IJAB COc1cccc(-c2noc(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)c1 2215378 WNBNUMRYGDUOEK-UHFFFAOYSA-N 425.794 4.989 0 40 IJAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccc2c(c1)OC(F)(F)O2 2636226 ZTJABLOXQKMAHC-UHFFFAOYSA-N 439.490 4.716 0 40 IJAB COc1cc(/C=C/C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)ccc1O 3228421 HNSLATUBHUEVCV-OSVJCPFSSA-N 431.488 4.954 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccncc2)cc1C 3567835 GINMHMIAZUQTOT-KDURUIRLSA-N 435.597 4.828 0 40 IJAB CCCCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O 8708809 OXYHLUDWONLWCL-CQSZACIVSA-N 447.601 4.984 0 40 IJAB C[C@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)N[C@@H](C)c1ccc(F)cc1 8710711 IBGJJICYNJMZSN-IRXDYDNUSA-N 443.478 4.859 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 8835896 YYAAPYQOUYSUGA-UHFFFAOYSA-N 441.292 4.648 0 40 IJAB Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4ccccc4Br)nc3c12 9060671 GWXSTOZOHLHLEU-UHFFFAOYSA-N 433.313 4.569 0 40 IJAB CCc1ccc2c(COC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)cc(=O)oc2c1 9120461 WRBKGSMMSXHYOG-UHFFFAOYSA-N 447.487 4.825 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1OC 9671017 UGKPVXRBFBTKLA-INIZCTEOSA-N 442.610 4.888 0 40 IJAB Cc1ccc(N2C(=O)/C(=C/c3c[nH]c4ccc(Br)cc34)NC2=S)cc1C 9805343 IGBMRWYEYUGZCF-LSCVHKIXSA-N 426.339 4.809 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 10112395 KFRBIAZVKKDJIF-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB O=c1cc(CSc2ccc(Cl)cc2)[nH]c2[nH]n(-c3nc4ccccc4s3)c(=O)c12 10152705 LSUZXIVNGQWHNH-UHFFFAOYSA-N 440.937 4.563 0 40 IJAB O=C(c1cccc(Br)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 10166297 HNUAVCUHOYRLKU-UHFFFAOYSA-N 436.762 4.675 0 40 IJAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 10220617 IAVYXRBXKWPRAC-UHFFFAOYSA-N 441.578 4.626 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccccc1F 10233162 BMARMBHAFITZSY-QHCPKHFHSA-N 436.527 4.826 0 40 IJAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)c1 10253425 CJIUWZGGJQEECA-UHFFFAOYSA-N 443.575 4.854 0 40 IJAB CCCCc1cc(=O)oc2cc(C)c3c(c12)O[C@H](c1cc(OC)c(O)c(OC)c1)CC3=O 12296955 PFAIBQUINDLQBE-KRWDZBQOSA-N 438.476 4.873 0 40 IJAB biogenic COC[C@H](C)n1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1C 12549144 SYKQBVWZLGQPIW-HHNLSAEISA-N 449.551 4.554 0 40 IJAB CCOc1ccc(Oc2ccccc2NS(=O)(=O)c2cc(NC(C)=O)ccc2C)cc1 12605816 ZOZMHCBWFCMEIR-UHFFFAOYSA-N 440.521 4.945 0 40 IJAB O[C@H](COc1ccc(Br)cc1)CN1CCC(c2nc3ccccc3s2)CC1 13163762 FAPXHTKXVQHJTQ-KRWDZBQOSA-N 447.398 4.678 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C)cc2)c(C)c1 13993733 HUVYLFZBHXZWPU-LJQANCHMSA-N 438.549 4.819 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)c(O)c1 14270173 NYCVVSQZPHAKGK-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl 14291156 USDNLBQXAYMDBN-UHFFFAOYSA-N 434.367 4.859 0 40 IJAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1O 16741442 IFGDMBAAKZVNEC-QHCPKHFHSA-N 442.471 4.577 0 40 IJAB COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 19568957 RCCXDFAGLGPRER-NBGIEHNGSA-N 433.527 4.613 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1C 19820256 UIDLILVZPDSNLA-BJKOFHAPSA-N 439.515 4.660 0 40 IJAB Cc1cc(C)c(C(=O)c2ccc(C(=O)N3CCN(Cc4csc(C)n4)CC3)cc2)c(C)c1 19848518 NXSNVPONUVPVIC-UHFFFAOYSA-N 447.604 4.566 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2Cl)CC1 20528968 RRRFGTPBRTVZAS-UHFFFAOYSA-N 448.394 4.869 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 22525895 LALWQVZTLJBLCF-HNNXBMFYSA-N 443.396 4.725 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccsc1 22628313 DNPOUXGSXNZAPI-UHFFFAOYSA-N 437.340 4.564 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)c1)[C@H]1CCCO1 25509233 JIDQZFKZVVUPQR-NQIIRXRSSA-N 438.574 4.715 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(F)cc1 28208719 FGNOXZWTMKWXCQ-UHFFFAOYSA-N 438.524 4.539 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N(Cc2ccco2)Cc2ccco2)C1 30471385 GNOMQHIHIOICHL-GOSISDBHSA-N 426.900 4.607 0 40 IJAB O=C(c1cccc(Br)c1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F 32101190 IQFWWSGDNJAXNN-INIZCTEOSA-N 447.638 4.604 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32104067 LYZBNGSPGLUSMG-NRFANRHFSA-N 432.351 4.727 0 40 IJAB O=C(CCc1cccnc1)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 32809440 CIINOJWMBBNISR-UHFFFAOYSA-N 425.985 4.741 0 40 IJAB CC(C)(C)c1nc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)no1 32927385 SFYCXCQNJBSADT-UHFFFAOYSA-N 426.511 4.553 0 40 IJAB Cc1sc(NC(=O)c2c(F)cccc2F)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 35312325 KZCDKRQGSGTJTP-UHFFFAOYSA-N 439.487 4.948 0 40 IJAB CCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(Br)c1OCC 35362431 CYLKYKYXYRCPOD-UHFFFAOYSA-N 441.705 4.940 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1ccc(F)cc1F 35362471 MTVMMDLOVQBVQS-VIZOYTHASA-N 443.258 4.947 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39750964 IRGYYXZECOCDQB-INIZCTEOSA-N 445.966 4.858 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)C1CCN(Cc3cccc(Cl)c3)CC1)CC(C)(C)O2 44855525 SCDSWCFZADTBPW-QFIPXVFZSA-N 442.987 4.979 0 40 IJAB COc1ccc([C@@H](NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)C2CC2)cc1 48289136 USRQNOMSGFRUPW-DEOSSOPVSA-N 426.520 4.833 0 40 IJAB CC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1 58669734 ZQZMPFXANHNBMG-GTMAHKLRSA-N 438.427 4.801 0 40 IJAB O=C(CCC(=O)OCc1cn2cc(Cl)cc(Cl)c2n1)CCC(=O)c1cccs1 65562862 MKZGYUFWELEHMT-UHFFFAOYSA-N 439.320 4.758 0 40 IJAB O=c1c2ccccc2nc(SCc2cc(F)ccc2F)n1Cc1ccc2c(c1)OCO2 67259412 BJPRDFBCLRFDKR-UHFFFAOYSA-N 438.455 4.744 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)c2cc3ccccc3o2)C1 72352172 GXIQPWPXZUZJAM-QGZVFWFLSA-N 448.544 4.653 0 40 IJAB COc1cccc(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 95749132 RPVNNQLYFQJIOS-DEOSSOPVSA-N 431.488 4.620 0 40 IJAB CCC(CC)C(=O)N1CCC2(CC1)C[C@@H](CC(=O)Nc1cccnc1)c1ccccc1O2 96242996 APMSBPXMQOWIRF-HXUWFJFHSA-N 435.568 4.774 0 40 IJAB O=C(CN1c2ccccc2N=C2CCCC(O)=C2[C@H]1c1cccs1)NC[C@@H]1CCCO1 100141959 GHSXEMHWLUJWSP-UPCLLVRISA-N 437.565 4.673 0 40 IJAB COc1cc([C@@H]2CC3=Nc4ncnn4[C@H](c4ccc(C)cc4)C3=C(O)C2)cc(OC)c1OC 102667599 DJQZXHBCWNXVGU-WAIKUNEKSA-N 446.507 4.678 0 40 IJAB Cc1cc(C)cc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1 102834337 MUYWASHMUQRTBM-AJHHTPGJSA-N 429.362 4.592 0 40 IJAB CC(C)c1ccc(CN(C)[C@H]2c3ccccc3C[C@H]2NS(=O)(=O)c2ccccc2)cc1 108951038 DOAOTUSMQUGLHO-FTJBHMTQSA-N 434.605 4.886 0 40 IJAB CCOc1cc(C=O)cc(I)c1OCc1ccc(F)cc1Cl 216825073 QBZUMKCNVIPUAD-UHFFFAOYSA-N 434.632 4.874 0 40 IJAB CCOc1ccccc1CCCNC(=O)COc1ccc(Cl)cc1Br 218856302 WCDDHLFJUQXNSP-UHFFFAOYSA-N 426.738 4.629 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 222496412 CILTYSZUXMLAMN-KSFYIVLOSA-N 448.966 4.752 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 223425710 CSBCHSBIOHIYGD-IBGZPJMESA-N 428.598 4.511 0 40 IJAB CCc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1Cl 224022508 ZXPXQFRSZVNJET-UHFFFAOYSA-N 444.940 4.964 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)nc1 224391712 YSKMZEBWTIWXHB-GOTSBHOMSA-N 429.524 4.892 0 40 IJAB Cc1ccc(C(=O)NCc2cccc(F)c2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224506203 HBEJAEOQIJFVNN-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 224576062 ZQXNPCHKTZLAOF-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 225233976 VBSRLYHCHOBNBD-SFHVURJKSA-N 445.401 4.715 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225584454 ZFURREKSGSJKHE-UHFFFAOYSA-N 445.966 4.858 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 253400139 DQWLWHLGJIMHCR-JKBGKOONSA-N 433.621 4.774 0 40 IJAB O=C(O)c1cnc(N2CCC[C@H]2c2ccccc2)nc1COc1ccc2c(c1)CCCC2 257318152 VMSFMPRKGKKKEG-DEOSSOPVSA-N 429.520 4.974 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 408917881 CHITYNFOMKDHRM-ZKKFKWFVSA-N 444.328 4.898 0 40 IJAB Cc1ccccc1C(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1 408972009 NQWKGACNOGNQEC-UHFFFAOYSA-N 427.298 4.627 0 40 IJAB O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1cccc(Cl)c1 585264998 DMCSQGMDJNAVIU-UHFFFAOYSA-N 437.927 4.866 0 40 IJAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)c1cc(C3CC3)[nH]n1)C2 643567649 NXMFWKKHJWSTIH-YADHBBJMSA-N 435.616 4.624 0 40 IJAB CCN1CCCCCCN(C(=O)c2ccccn2)[C@@H](C(C)C)COc2ccccc2C1=O 643584050 JVCUQZPYLOIGFI-HSZRJFAPSA-N 437.584 4.664 0 40 IJAB O=C1CCCc2cc(C(=O)N3CCSC[C@H]3c3cccc(C(F)(F)F)c3)ccc2N1 681148522 UYXMHMBNEASUQN-IBGZPJMESA-N 434.483 4.911 0 40 IJAB C[C@H](C(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1)c1cccc(Oc2ccccc2)c1 1889109339 PCCHQRLNCOCMOB-RBBKRZOGSA-N 428.532 4.747 0 40 IJAB COc1cc2cc(C)c3nnc(SCC(=O)c4ccc(Cl)cc4)n3c2cc1OC 877302 COBWLZGNVLEWLV-UHFFFAOYSA-N 427.913 4.837 0 40 IJAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 886974 NKOFKZIBTFYECQ-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB CSc1nc(C)cc(O[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)n1 1447762 WCYGKEHKNXMRTJ-CYBMUJFWSA-N 441.167 4.665 0 40 IJAB COc1ccc(C(=O)NC(NNc2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1 2050380 QYCOSLYNLGIMBS-UHFFFAOYSA-N 441.759 4.516 0 40 IJAB CCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2113096 QPQODSBJPMOIPP-FQEVSTJZSA-N 447.487 4.735 0 40 IJAB biogenic COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1 2447738 IDAMLVAXQLTCRW-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1 2649353 CMESBGDQHPKECY-MRXNPFEDSA-N 425.916 4.640 0 40 IJAB COc1cc(OC)cc(C(=O)OCC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)c1 3300904 RPOFCMMDOYNGCG-UHFFFAOYSA-N 440.521 4.548 0 40 IJAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1cccc(Br)c1 3319265 LPAYMUKHUZPRKW-UHFFFAOYSA-N 433.327 4.563 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)N(C3=N[C@H](C)CS3)c3ccc(Cl)cc3)CC2=O)cc1 3354857 DZOYJXXCGRVJOY-NVXWUHKLSA-N 441.984 4.780 0 40 IJAB COc1ccc(C(C)=O)cc1C[C@H](C(=O)c1ccc(Br)cc1)N1CCCCC1 3355894 JUMBTGZXWGTBIH-OAQYLSRUSA-N 444.369 4.940 0 40 IJAB CCN(CC)C(=O)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1 8398242 GHWGHCLMSYZNHS-FCQUAONHSA-N 431.561 4.841 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(C)cc4)c3C)no2)cc1OC 8592914 NCBHLKLQLIEYKM-UHFFFAOYSA-N 446.507 4.781 0 40 IJAB CCOc1ccccc1NS(=O)(=O)c1c(-c2ccc(C)cc2)csc1C(=O)OC 8605307 FUXIGAOAXKKOHT-UHFFFAOYSA-N 431.535 4.710 0 40 IJAB aggregator COc1ccc(NC(=O)c2sc3ccccc3c2C)cc1S(=O)(=O)N1CCCCC1 8769983 AOEHIYAPKWUNFT-UHFFFAOYSA-N 444.578 4.645 0 40 IJAB CCCN1C(=O)[C@@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21 8920244 YIDCNBZKKQQFOX-HSZRJFAPSA-N 444.369 4.900 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccccc2)cc1 9057303 PAZSSDUIUWCNBG-UHFFFAOYSA-N 428.517 4.673 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)N1CCC(c2nc3ccccc3s2)CC1 9470794 SOBWZGXFAZCYOF-UHFFFAOYSA-N 449.605 4.684 0 40 IJAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc(CCCc2ccccc2)s1 9489236 SCFFAIQSJOQDFE-UHFFFAOYSA-N 444.944 4.586 0 40 IJAB CCS(=O)(=O)c1c(Nc2cc(C)ccc2C)sc(C(=O)c2ccc(F)cc2)c1N 9824741 JNUQDOGSYVARHB-UHFFFAOYSA-N 432.542 4.854 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C)cc1 10314823 CAZYRQMYPUHICX-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB COCCCNC(=O)/C(=C/c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1 12112404 XPILGEFDIMUHDR-PGMHBOJBSA-N 438.911 4.524 0 40 IJAB COc1cc(C(=O)O)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 12192909 HRFVOVVFIBYZIV-GBXCKJPGSA-N 430.460 4.644 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2ncnc3sccc23)cc1 12549195 HCEHLKNQPJGQSR-UHFFFAOYSA-N 448.573 4.661 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 12753467 UTHNGYLQSZSZPC-UHFFFAOYSA-N 446.370 4.506 0 40 IJAB C[C@@H](NC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)c1ccc(F)cc1 12799932 FWJCJLCVVIUVBR-CYBMUJFWSA-N 441.915 4.795 0 40 IJAB O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)C1CCCCC1 13368438 CKBOEQMZQNXSMF-UHFFFAOYSA-N 437.565 4.733 0 40 IJAB C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C)c1ccccc1 13870701 RNUCEOGTYRYCKX-GJZGRUSLSA-N 430.961 4.578 0 40 IJAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 13998053 HNQUXSGHIVKXHV-LJQANCHMSA-N 438.549 4.819 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 14154839 XWIHCCYJLCREEA-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2C)c1 14154981 QTERGSSPNNWOOA-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1 16162354 ZDGXNKJKJUUSLK-UHFFFAOYSA-N 438.549 4.630 0 40 IJAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1O 16741443 IFGDMBAAKZVNEC-HSZRJFAPSA-N 442.471 4.577 0 40 IJAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c2ccccc21 17167114 JMXNFNTXHQMUCB-NDENLUEZSA-N 433.533 4.953 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)c1 18706113 NACIWEACYDIXNA-UHFFFAOYSA-N 449.916 4.511 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC(c2nc(-c3ccncc3)ncc2-c2ccncc2)CC1 19331934 HKJBQUTYIIXXGJ-UHFFFAOYSA-N 439.494 4.760 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373200 XLGDZMOIXIANPC-VXKWHMMOSA-N 429.524 4.515 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CN(Cc2cnc(C(C)C)nc2)CCO1 19697597 LYGASQUJDBPIJW-LJQANCHMSA-N 438.597 4.526 0 40 IJAB Cc1ccccc1OCCC(=O)N1CCC[C@@H]1c1ccc2c(C)nn(-c3ccccn3)c2n1 19742420 LLAUPRIOEZNZHO-JOCHJYFZSA-N 441.535 4.565 0 40 IJAB O=C(Cc1csc(Nc2ccc(OC(F)(F)F)cc2)n1)Nc1ccc2c(c1)OCO2 23235785 SSJFNTVWXVNBGL-UHFFFAOYSA-N 437.399 4.695 0 40 IJAB O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCC(c2nnc3ccccn23)CC1 23695959 SYTUHDAYPHZUOT-HSZRJFAPSA-N 428.561 4.969 0 40 IJAB Cc1cnc2c(S(=O)(=O)N(Cc3cccc(Br)c3)C3CC3)cccc2c1 26837091 BRLLQPSYUXIKMV-UHFFFAOYSA-N 431.355 4.659 0 40 IJAB O=C1N=C(O)[C@@]2(Cc3cc(C(F)(F)F)ccc3N3CCCC[C@H]32)C(=O)N1c1ccccc1 33429055 DRZXBJKKIOTUEP-AVRDEDQJSA-N 443.425 4.730 0 40 IJAB CCOCCCNCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 33497416 ZSIZYDJKPFNRDV-CIKANIEGSA-N 431.580 4.826 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3ccc(C)cc3C)C2=O)o1 33713740 HXQRNRSYXLAGHH-UDWIEESQSA-N 436.489 4.710 0 40 IJAB Cc1cc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)c2c(C)nn(-c3ccccc3)c2n1 36611706 SZYXIUBYARNVIR-UHFFFAOYSA-N 440.482 4.674 0 40 IJAB Cc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(F)cc4)nc23)c(C)c1 40484859 VCPVSJWHAYESSJ-UHFFFAOYSA-N 440.478 4.711 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1SCc1cc(=O)n2oc(C)cc2n1 41085583 DNDHVOLQONUMMH-FQEVSTJZSA-N 449.532 4.684 0 40 IJAB CCN(CC(=O)Nc1ccccc1Sc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 57281490 TYRXTHBPLGLARE-UHFFFAOYSA-N 444.560 4.535 0 40 IJAB COc1ccccc1C[C@H]1CCCN1C(=O)c1[nH]nc(-c2ccccc2)c1Br 58988223 MFYWNBDNZSEJMP-QGZVFWFLSA-N 440.341 4.695 0 40 IJAB COC(=O)CCCNC(=O)/C=C/c1ccc(OCc2ccc(C(C)(C)C)cc2)c(OC)c1 62715803 URTQHJDIVFTDQU-RVDMUPIBSA-N 439.552 4.654 0 40 IJAB Cc1cccnc1Nc1ccc([C@@H]2CCCN(C(=O)Cc3ccc4c(c3)CCCO4)C2)nc1 72353434 RHQHRLUTPUZSFQ-JOCHJYFZSA-N 442.563 4.802 0 40 IJAB CCOc1ccc(Oc2c(CN(C)CCc3cnccn3)c(C)nn2-c2ccccc2)cc1 95468645 GNMNMJUVRNHRDJ-UHFFFAOYSA-N 443.551 4.836 0 40 IJAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 102800952 CFQMZJGTRPLWLR-SSGKUCQKSA-N 448.950 4.598 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)[C@@H]1C[C@H]2CC[C@H]1C2 104694234 XSQXMVSRJIJHPG-ASHKBJFXSA-N 425.385 4.812 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)COc1ccc(Br)c(C)c1)CC(C)(C)O2 218829359 GVZKJYGHWKFRFB-SFHVURJKSA-N 434.330 4.564 0 40 IJAB CCOc1ccc(CCC(=O)N(CC)Cc2nc(-c3cccs3)no2)cc1OCC 219281187 ZOMJQQIVHVIHBI-UHFFFAOYSA-N 429.542 4.577 0 40 IJAB Cc1cccc(CNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 219479669 TVZWGGFLNBLWIJ-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB CCOc1ccccc1N(CCCC(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222613078 ZUIZLVVAROFDEV-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222714029 FHNCDVKKKMHMJU-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222962528 UDUZSSLMLOVHEX-LJQANCHMSA-N 439.408 4.780 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3c(C)cc(C)cc3C)o2)cc1 223406491 FYTPAGJENMQDOL-UHFFFAOYSA-N 426.538 4.586 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 223572277 GVOGNGIJTQDNPQ-FQEVSTJZSA-N 446.613 4.532 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223742798 ZZGMTOLKHAEMDB-IBGZPJMESA-N 442.987 4.975 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 224031139 VRMBIEHYNXIRDI-QFIPXVFZSA-N 448.966 4.754 0 40 IJAB Cc1cccc(CCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 224032563 BECVPWYVZMCYTD-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCc1ccc([C@@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1 224126417 CBZPVOAXYQMGTJ-QGZVFWFLSA-N 446.638 4.637 0 40 IJAB CN(Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccccc1 224411721 TUKOFOLAFYPGIL-UHFFFAOYSA-N 448.466 4.778 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)[nH]1 224485481 XYBUXRYNHSMGMM-RTBURBONSA-N 427.371 4.966 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224748309 KZHYBLIPINEZRG-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224757420 KAJPGAYZTHPGPB-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)ccc1F 224894208 KBVPCIHUUNSREM-RPWUZVMVSA-N 443.551 4.951 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 225004277 LGBGJRXPXDZRHA-QHCPKHFHSA-N 442.987 4.975 0 40 IJAB O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 225660578 VVWVRWHGUWIQFM-OAQYLSRUSA-N 428.467 4.964 0 40 IJAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225745967 YRDHOORFXSHTCI-MHZLTWQESA-N 442.603 4.950 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)C1 248051438 XLYOJNVVGOXYFD-DRLORSAXSA-N 436.621 4.701 0 40 IJAB CCc1n[nH]c(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccc(C)cc4OC(C)(C)[C@H]2C3)c1C 257237912 HITWEWVRSPNLIY-WMZHIEFXSA-N 437.584 4.760 0 40 IJAB COc1ccc(CC(=O)N2CC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)n3)C2)cc1OC 257326450 WXGPHVBLBHILSL-LJQANCHMSA-N 449.526 4.849 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408663383 SAOYGBJFLMWWQY-CSKPTYFESA-N 438.285 4.923 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3cc(C)cc(C)c3)[C@](O)(C(F)(F)F)[C@@H]2C1 409360072 OQUOKIMIVIFHJF-RADWXHQJSA-N 440.506 4.984 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)NCc1cccc(-c2n[nH]cc2-c2ccncc2)c1 585166189 RUIPSOLSNWOPIY-UHFFFAOYSA-N 436.874 4.626 0 40 IJAB COc1cccc(NC2=C(Sc3ccccc3)C(=O)N(CCc3ccccc3)C2=O)c1 958655 PLNPZSIUOFWKMG-UHFFFAOYSA-N 430.529 4.723 0 40 IJAB Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12 1278187 GPJPZFNBDOVCLX-UHFFFAOYSA-N 443.406 4.919 0 40 IJAB COc1ccccc1NC(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2-c1ccc(F)cc1 1355073 KKPWFPUQBXIJRG-UHFFFAOYSA-N 449.482 4.784 0 40 IJAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)NCC(F)(F)F 2655375 XNZKGHAEZMACOJ-UHFFFAOYSA-N 436.817 4.699 0 40 IJAB COc1ccc2oc(C(=O)OCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c(C)c2c1 4319111 GFCLKSOWNBYTGZ-SBNSQYLKSA-N 425.525 4.628 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1ccco1 8706997 LHPXLIHBHMIDGQ-UHFFFAOYSA-N 431.518 4.674 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1 8843528 RHCIPNYFERVAJL-IBGZPJMESA-N 427.430 4.841 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 8896223 DJLCJVXJPVNTFT-UHFFFAOYSA-N 439.471 4.945 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)cc1 9116913 FVSNWYXIMLYZAF-UHFFFAOYSA-N 435.534 4.532 0 40 IJAB CCc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)CNC(=O)c1ccc(Cl)cc1 9130394 NQBKNAGHSJAEMD-UHFFFAOYSA-N 444.922 4.881 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)C[C@H](c2ccc(C(C)C)cc2)CC3=O)c1 9158397 KMFAGNOWFVYLPV-SFHVURJKSA-N 445.519 4.782 0 40 IJAB CC(=O)Nc1ccc2c(COC(=O)CCC(=O)c3ccc(C(C)(C)C)cc3)cc(=O)oc2c1 9284647 YYHSVLZCDLXSRH-UHFFFAOYSA-N 449.503 4.755 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)S2 9295102 SSEWMMNPNQGRPC-UXHICEINSA-N 441.988 4.844 0 40 IJAB Cc1cccc(C)c1OCc1nnc(S[C@H](C)C(=O)Nc2nccs2)n1C(C)C 9303867 OEFKSBQULOPYJM-OAHLLOKOSA-N 431.587 4.631 0 40 IJAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccoc3C)n2C)c2ccccc2)c1 9512417 FJGMBKOCNFGMOI-FQEVSTJZSA-N 434.521 4.864 0 40 IJAB O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)Nc1cccc(C(F)(F)F)c1 9599862 IZSPRPWHMGBETB-UHFFFAOYSA-N 444.504 4.807 0 40 IJAB Cc1ccc(C2=NN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)[C@H](c3ccco3)C2)cc1 9783504 GLFVZELVXYQTQF-IBGZPJMESA-N 435.867 4.527 0 40 IJAB O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)Nc1ccc(OC(F)(F)F)cc1 9785162 NEIAWAJQPMDDGR-UHFFFAOYSA-N 442.463 4.677 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnnn1Cc1ccccc1)c1ccccc1 9994309 DQKIYQDERMRODO-JOCHJYFZSA-N 445.548 4.511 0 40 IJAB O=C(NCCC(=O)N(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1)c1ccco1 12679677 ZYWNJQKKYKOWQY-UHFFFAOYSA-N 449.507 4.896 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)[C@@H]2CCCc3ccccc32)cc1 13108122 OYVUMZPHGLILIM-XMMPIXPASA-N 443.547 4.895 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)c3ccccc23)ccc1F 13165387 XZKNMSGZXHHXPW-UHFFFAOYSA-N 435.904 4.882 0 40 IJAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N4CCCCCC4)ccc3c2=O)cc1 13681806 KTHKZNWBLREQHQ-UHFFFAOYSA-N 437.492 4.684 0 40 IJAB Cc1c(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)oc2ccccc12 13894316 TYAZQSNALUYQBH-UHFFFAOYSA-N 445.479 4.741 0 40 IJAB O=C(NC1CC1)[C@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1 14071205 HQHNXTIUPDREKC-LJQANCHMSA-N 433.558 4.559 0 40 IJAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CC(c1ccccc1)c1ccccc1 14863026 DVIWGNMJBZUNMO-UHFFFAOYSA-N 443.547 4.654 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Cl)c1)N(CCCn1ccnc1)C3=O 15671137 MYKBFNPYSCKSCN-QFIPXVFZSA-N 447.922 4.895 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 15693625 SHOBHJPZYPYZBJ-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB COc1ccc(CNC(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc1OC 16226427 UVTBIMARSZGKAX-UHFFFAOYSA-N 441.325 4.767 0 40 IJAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(Br)cc1 16400924 XBISVWLOWDANEQ-UHFFFAOYSA-N 426.748 4.839 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@H](c3cc4c(C)c(OC)ccc4cn3)C2)cc1OC 19582633 ZYGJDQFPDMGFEK-FQEVSTJZSA-N 434.536 4.518 0 40 IJAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN2C(=O)c2nccc3ccccc23)n1 19689395 FOQCWYOVHFFFKJ-QFIPXVFZSA-N 441.510 4.874 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@H]4CCCN(C(=O)C5CCCCC5)C4)ccc23)n1 19742902 IZDFHFWFEOMNTD-IBGZPJMESA-N 432.572 4.560 0 40 IJAB Cc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 19996385 FAMMXKBEEKPOSB-UHFFFAOYSA-N 429.545 4.951 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20486977 CDOZSSBQQBCNQX-QHCPKHFHSA-N 438.549 4.512 0 40 IJAB CCOc1ccc(CCCNC(=O)CCc2ccc(OCC)c(OCC)c2)cc1OC 20492203 GZEDTQLOZPXNGH-UHFFFAOYSA-N 429.557 4.573 0 40 IJAB Cc1cccn2cc(COc3ccc(C(=O)Nc4ccccc4N4CCCC4=O)cc3)nc12 22748393 ILQBBMBAWJUUEW-UHFFFAOYSA-N 440.503 4.601 0 40 IJAB CCN(CC)CCCNC(=O)C[C@@H](c1ccccc1)c1cc(Br)ccc1O 27578427 RQABZXJQDSBIGQ-IBGZPJMESA-N 433.390 4.525 0 40 IJAB COc1ccc(Cn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1OC 27792581 GOLGBCJDIVLVJN-HXUWFJFHSA-N 441.531 4.931 0 40 IJAB O=C(c1cc(=O)c2cc(F)ccc2o1)N(Cc1cccc2ccccc12)C[C@H]1CCCO1 27988943 AJGPZJCIUUNAPD-HXUWFJFHSA-N 431.463 4.907 0 40 IJAB O=C(CSc1ncnc2sccc12)N1CCC[C@H](c2nc3ccccc3s2)C1 32983646 MAJAEJUWKRNKRS-ZDUSSCGKSA-N 426.592 4.799 0 40 IJAB Cc1ccc2c(c1)c1c(n2C[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)C(=O)CCC1 36624805 HRFWNKHZZJYILZ-HNNXBMFYSA-N 441.453 4.898 0 40 IJAB O=C(NCCSCc1c(F)cccc1Cl)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38853336 MILDUQJUPZVTOR-KRWDZBQOSA-N 438.971 4.880 0 40 IJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 40104029 ZFBFWXQPWUNRQO-OAHLLOKOSA-N 429.542 4.735 0 40 IJAB CCN(CC)c1ccc(NC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)cn1 40142426 LKYJZASRSFQECN-UHFFFAOYSA-N 426.542 4.629 0 40 IJAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2ncnc3sccc23)cc1 44273005 UCIKJQJHMWBEKR-UHFFFAOYSA-N 446.598 4.535 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N[C@H](C)c2ccccc2F)cc1 57381127 QEUDAGRMVFDVLN-IAGOWNOFSA-N 435.499 4.764 0 40 IJAB CCCCn1c(SCC(=O)NCc2ccccc2)nc2c(-c3ccccc3)c[nH]c2c1=O 57522980 BVFGWHPMCZXKMF-UHFFFAOYSA-N 446.576 4.600 0 40 IJAB COc1ccccc1N1CCN([C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 58219019 NUROPUBNQFFNFO-ZDUSSCGKSA-N 442.774 4.805 0 40 IJAB CCOc1ccc(NC(=O)c2cnc3scc(-c4ccccc4Cl)n3c2=O)cc1 64788004 FEYGLCJBRPGPQD-UHFFFAOYSA-N 425.897 4.727 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CCCCN3Cc3ccccc3)cn2)CC1 72216428 OJWANKZRSCRGDO-QHCPKHFHSA-N 436.600 4.866 0 40 IJAB CN(C)c1cccc(C(=O)N2CCCCC[C@H]2Cc2c(C(N)=O)sc3ccccc23)c1 72370716 YLYDWNUPBMGHDR-IBGZPJMESA-N 435.593 4.694 0 40 IJAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)c2cccnc2)n1 72376951 XSLLVBOWJDTQJH-SFHVURJKSA-N 427.430 4.507 0 40 IJAB COc1ccc2c(c1)c(C(=O)Nc1ccc(S(C)(=O)=O)cc1)c(C)n2C1CCCC1 78899733 YAVJDKATNFEYKI-UHFFFAOYSA-N 426.538 4.729 0 40 IJAB COc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3Cl)C2)c1 89469764 UHWCEBRDTYBVJQ-QFIPXVFZSA-N 426.925 4.889 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)[C@H]1C[C@H]2CC[C@H]1C2 104694240 XSQXMVSRJIJHPG-JUFZMCDQSA-N 425.385 4.812 0 40 IJAB CC[C@@H](C(=O)NCCCc1ccc(C(C)C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 219125793 MZESSNQGZXJHMY-DEOSSOPVSA-N 444.641 4.720 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 222483278 GGIIEUIZDDQOBT-VWLOTQADSA-N 448.994 4.885 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222664822 RQDQMDSHISDECT-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222889123 FTOOIGUNCSYBQD-LJQANCHMSA-N 428.548 4.625 0 40 IJAB Cc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1C 223394853 PKSJGZIYSMIMER-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224514889 NDQNXUVMNOKWRF-IBGZPJMESA-N 425.331 4.619 0 40 IJAB Cc1cccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 224568514 MMRJPTIOYGXOSK-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 225027178 KHHPUPUODZVNMV-FGZHOGPDSA-N 433.533 4.955 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 225079683 LJNOOQOFAHNIAP-LEWJYISDSA-N 432.564 4.859 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 225169163 MFPGQCFSCUEEHU-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1 225746358 DHGGGHROMHPORX-FQEVSTJZSA-N 438.574 4.541 0 40 IJAB Cc1nc(-c2cccnc2)sc1C(=O)NCCCNc1ccnc2cc(Cl)ccc12 225859596 FRTYXKILMKTFBX-UHFFFAOYSA-N 437.956 4.947 0 40 IJAB Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccc(-c2ccc(F)cc2Br)o1 226769422 QLRSFIGZXIAWTI-UHFFFAOYSA-N 441.256 4.899 0 40 IJAB COc1cccc(Cc2ccc([C@H]3CCCN(CC(=O)N(C)C4CCCCC4)C3)nc2)c1 257253442 JYYIGRKVFBXIBW-QHCPKHFHSA-N 435.612 4.652 0 40 IJAB CCn1cc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4cccc(F)c4)o3)on2)cn1 257278689 ODGDEPRKOFWWHL-NRFANRHFSA-N 449.486 4.643 0 40 IJAB CCn1c(Nc2cccc([C@@H]3CN(C(=O)C4CCCCC4)CCO3)n2)nc2ccccc21 257295513 QYPFDSKOFLPVLY-QFIPXVFZSA-N 433.556 4.675 0 40 IJAB CCOc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 257320797 VYSHYNMJHUOQEW-MEMLXQNLSA-N 448.567 4.780 0 40 IJAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408924645 LBOUIPIXBNXMPA-INIZCTEOSA-N 444.553 4.887 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)o2)cc1 409156402 FSBYJHYOHRZOAE-UHFFFAOYSA-N 448.342 4.855 0 40 IJAB COc1cc(/C=C\C(N)=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 409416236 MPWMOPNDDOBECZ-HYXAFXHYSA-N 431.113 4.842 0 40 IJAB COc1c(F)cccc1S(=O)(=O)N1CCC[C@@]1(C)Cc1ccc(F)c(C(F)(F)F)c1 1665620085 HLLCIUPTDUMEML-IBGZPJMESA-N 449.441 4.778 0 40 IJAB CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(OC)c2OC)cc1 669290 FSVMCNBSWYAVPF-XMMPIXPASA-N 434.492 4.882 0 40 IJAB Cc1ccc2cc(CN(Cc3cccnc3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1C 931863 ZNRKTTFURXXVGB-UHFFFAOYSA-N 442.588 4.617 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=S)N1 956695 GAKWDJFLCCNLJM-HSZRJFAPSA-N 429.545 4.697 0 40 IJAB CCOC(=O)COc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccccc3)oc2c1 1321729 DPETWGOBJFRREG-UHFFFAOYSA-N 430.456 4.981 0 40 IJAB biogenic CCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC)NC(=O)OCc3ccccc3)ccc12 2094139 NWCRLYNIIHXQJX-OAQYLSRUSA-N 437.492 4.746 0 40 IJAB biogenic Cc1cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c2c(C)c(C)c(=O)oc2c1 2150294 BZZOSFQOBCYGJB-OAQYLSRUSA-N 437.492 4.890 0 40 IJAB biogenic COc1ccccc1NC(=O)CSCC(=O)N1c2ccccc2CCc2ccccc21 2219178 SIHQRVRDBXQBKB-UHFFFAOYSA-N 432.545 4.830 0 40 IJAB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1Cc1ccccc1Cl 2396057 TXMGMDXXBGECIF-UHFFFAOYSA-N 447.951 4.860 0 40 IJAB O=C(NC1CCCCCC1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 3212000 WBWFVVVIVAFVBN-UHFFFAOYSA-N 440.487 4.959 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(SC(F)F)cc1 3275860 DDPLFZOGEMMPCD-UHFFFAOYSA-N 428.460 4.834 0 40 IJAB COc1ccc(NC(=O)COc2ncnc3scc(-c4ccc(C)cc4)c23)cc1OC 3366048 MYQOUDYDXHIDFV-UHFFFAOYSA-N 435.505 4.701 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1C 4123002 FFYKUKCPLQOEFP-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CCC3)c(C)c1 4554268 RCKWVADTESWWOU-MRXNPFEDSA-N 425.598 4.776 0 40 IJAB O=C1C[C@@H](c2ccccc2Cl)Cc2nc(N3CCN(c4ccc(F)cc4)CC3)ncc21 8758907 KEXIQIJOUYRQRA-INIZCTEOSA-N 436.918 4.508 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1nnsc1[S@](=O)c1ccc(Cl)cc1 8762758 JWPKOCFCZMUKFU-MHZLTWQESA-N 431.848 4.629 0 40 IJAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1c(F)cccc1F 9097080 QVNQVQASWQLCNZ-UHFFFAOYSA-N 442.228 4.945 0 40 IJAB Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1cccc(Cl)c1)n2C 9153655 SKMYRMYDFRWYDB-UHFFFAOYSA-N 443.934 4.713 0 40 IJAB Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)c(C)c1 9180111 PIKAGZGACJFQFS-KRWDZBQOSA-N 442.968 4.821 0 40 IJAB Cc1ccccc1NC(=O)CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3 9347797 CDFLSXBTVDQFBV-UHFFFAOYSA-N 434.521 4.662 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 9449270 DQEHNXWIKOJIOZ-UHFFFAOYSA-N 447.938 4.697 0 40 IJAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1OC(F)F 9634867 ZRIMWUBHMGLPIV-GFCCVEGCSA-N 448.447 4.604 0 40 IJAB O=C(CSc1nnc(-c2cccs2)o1)N[C@@H](c1ccc(F)cc1)c1cccs1 9951191 CHNNGQHDMXHMKV-KRWDZBQOSA-N 431.539 4.997 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nn12 10010201 PHWFUYGUYFZXDZ-UHFFFAOYSA-N 435.553 4.974 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3OC)n3ncnc3N2C(=O)c2ccccc2)cc1 10060450 KMIOXJIUOJPNRP-PKTZIBPZSA-N 440.503 4.677 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cccc(F)c1 10233163 YJSTZTBRAREFLU-HSZRJFAPSA-N 436.527 4.826 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1cc(C)c2ccccc2n1 11976371 COWRMXOPKHDIHE-UHFFFAOYSA-N 430.577 4.813 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)c1 12559936 WQHPIFJFRAUSIA-CQSZACIVSA-N 439.512 4.639 0 40 IJAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N(Cc1cccnc1)Cc1ccco1 12593870 FRGFAQXHIOQFOM-UHFFFAOYSA-N 430.835 4.738 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](N[C@H](C)c1ccc(-n2cncn2)cc1)c1ccccc1 12780779 PLFZQWQVIPNSTO-KBMIEXCESA-N 441.535 4.615 0 40 IJAB Cc1cc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)ccc1Br 12864647 WNVKHQXIWVCQIT-UHFFFAOYSA-N 442.313 4.572 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(C(C)=O)cc3)CC2)c2ccccc12 12878637 MHZNTWVNGIJNCL-UHFFFAOYSA-N 430.504 4.542 0 40 IJAB CCCCc1noc([C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)n1 12904961 BROCZTNJXVFSPI-HIFRSBDPSA-N 448.976 4.808 0 40 IJAB COc1ccc(CCNC(=O)c2ccc3nc(-n4c(C)ccc4C)sc3c2)cc1OC 13682073 MEVACXYRIHMZSB-UHFFFAOYSA-N 435.549 4.694 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NC1CCCCCC1 13799368 LVQLHUNXBWLWKM-HSZRJFAPSA-N 435.568 4.532 0 40 IJAB Clc1ccccc1CN1CCO[C@@H](CSc2nnc(C3CC3)n2-c2ccccc2)C1 15480325 MTBRUCQKWZARNV-HXUWFJFHSA-N 441.000 4.791 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15624413 PVWPQMMGDSQYIJ-UHFFFAOYSA-N 442.968 4.841 0 40 IJAB Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)cc1 17042561 OJSARJRREUWYCO-UHFFFAOYSA-N 439.922 4.592 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@@H](c4cc5nc(C(F)(F)F)ccc5[nH]4)C3)nc2c1 19238167 JKSRPLQHOWHUAQ-CQSZACIVSA-N 427.430 4.558 0 40 IJAB O=C([C@@H]1OCCc2ccccc21)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1 19375453 FDDQANRDAWHZJV-OAQYLSRUSA-N 429.442 4.602 0 40 IJAB COc1cccc(CN2C[C@@H](c3ccccc3)[C@@]3(CCCC(=O)N3)C2)c1OC1CCCC1 19568164 DIWWGFLKXKREMX-WNCULLNHSA-N 434.580 4.655 0 40 IJAB CCOC(=O)Cn1nc(-c2ccc(OC)cc2)c(Br)c1-c1ccc(OC)cc1 19642793 GILMJGGSVZHUCP-UHFFFAOYSA-N 445.313 4.560 0 40 IJAB C[C@H](C(=O)Nc1c(F)cccc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20568080 PDRLALVHRCHSLZ-OAHLLOKOSA-N 446.475 4.550 0 40 IJAB C[C@@H](OC(=O)CCc1nc(-c2ccsc2)no1)C(=O)Nc1ccccc1-c1ccccc1 22016924 JEEMENUHYUKSBC-MRXNPFEDSA-N 447.516 4.968 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(Cl)c1 22414444 ASZUZCYBZOIEIS-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB COc1cc(CN(C(=O)c2cccc(OC[C@H]3CCCO3)c2)C2CC2)ccc1OC(F)F 22877456 YSCWNTSQFJXGSD-HXUWFJFHSA-N 447.478 4.659 0 40 IJAB O=C(CNCc1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc(F)c(F)c1F 25048919 CHQZACWGOWUDEY-UHFFFAOYSA-N 442.466 4.746 0 40 IJAB Cc1cccc(Nc2nnc(SCC(=O)N[C@H]3CCOc4ccccc43)s2)c1C 27029141 SLUUIVWHXMDZSU-KRWDZBQOSA-N 426.567 4.631 0 40 IJAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1 28208667 SCKBYTHEDPMMMX-HXUWFJFHSA-N 448.588 4.638 0 40 IJAB C[C@@H](Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccc(Oc2ccccc2)cc1 28607542 ZQYJCITZCJLYIP-CQSZACIVSA-N 437.546 4.907 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1OC 32115558 KKMQCBMUVXIVFS-UHFFFAOYSA-N 433.961 4.533 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 32119174 UOCWFCUOGPVNBH-UHFFFAOYSA-N 440.135 4.898 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc(Cl)c1OCCC(C)C 32772901 BULFKJRHWUOPAN-CYBMUJFWSA-N 432.904 4.745 0 40 IJAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCCCn3c(C)nc4ccccc43)c12 32900457 DIISIXKBBXJYMM-UHFFFAOYSA-N 443.482 4.816 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 33571206 IRBVDKGOQJNGBW-UHFFFAOYSA-N 444.656 4.931 0 40 IJAB COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1cccc(OC(F)(F)F)c1 35684802 GDZYMOYEPNPPBU-MRXNPFEDSA-N 446.385 4.629 0 40 IJAB O=C(NCc1ccnc(N2CCCC2)c1)c1ccccc1CSc1nc2ccccc2[nH]1 40052557 QLDBJUSCKNHPRW-UHFFFAOYSA-N 443.576 4.780 0 40 IJAB Cc1cccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(Cl)c4)nc23)c1 40485219 GVHNZAPBRBAPFX-UHFFFAOYSA-N 442.906 4.917 0 40 IJAB CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1 41091593 PLBQAJNWCYWUFM-UHFFFAOYSA-N 440.352 4.867 0 40 IJAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 53517402 USIQUBDFTCIKRJ-RUZDIDTESA-N 440.547 4.655 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccsc2c1=O 57426392 QZVUSQZHRBEOAC-UHFFFAOYSA-N 425.938 4.781 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)c1 57487380 VORMRJVOAVJTGM-UHFFFAOYSA-N 447.585 4.827 0 40 IJAB Cc1ncc(C(=O)O[C@@H](c2ccccc2)C2CCN(C(=O)c3cnc(C)s3)CC2)s1 69394539 RRVXCBBKIMJNTO-FQEVSTJZSA-N 441.578 4.667 0 40 IJAB CN(CC[S@](=O)c1cc(Cl)ccc1Cl)C1CCN(c2ccc(F)cc2)CC1 72305181 NNENWIDOPVCUAQ-HHHXNRCGSA-N 429.388 4.841 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)CCc3cccnc3)CC2)on1 100743865 CYUBOLMKRRMGSK-OYRHEFFESA-N 447.583 4.981 0 40 IJAB Cc1ccc(C(C)C)c(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 102139747 BPHKVHYPMUVSEY-VGSPHUTOSA-N 441.527 4.895 0 40 IJAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1O 106704052 HJFUNMRMCACVQZ-IUXPMGMMSA-N 434.311 4.708 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(C)C)cc3)C2)c(C)c1 107950556 IOEIYYLVIUMPGU-OAQYLSRUSA-N 428.598 4.775 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 113941712 OADNWVBTWYPTNR-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 219124990 GRVLNKXWSPEWHN-GOTSBHOMSA-N 430.614 4.732 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 220375438 VGTABTHGLBPNMV-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 222775756 ZSQJULJKQIMWKA-HNNXBMFYSA-N 437.367 4.659 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)ccc1C)S(C)(=O)=O 222986453 GSZSBTZFSKTXFD-CVDCTZTESA-N 442.625 4.604 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 223118695 QTQGBLFSYVFCGG-PMACEKPBSA-N 428.548 4.625 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223284045 VFPKBGAYYOXDQL-GOSISDBHSA-N 443.758 4.579 0 40 IJAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223362492 YSGPNOMERYEOKZ-VXKWHMMOSA-N 445.500 4.806 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1 224110604 SYBJJVAQKYMELJ-OAQYLSRUSA-N 436.596 4.707 0 40 IJAB CN(c1cccc(C(=O)NCCCSC2CCCCC2)c1)S(=O)(=O)c1ccccc1 224256292 KPYHDGZUURFZCF-UHFFFAOYSA-N 446.638 4.698 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1 224282009 LMDDEKLWERWZHQ-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 224568860 INEGCTWQZQMIKR-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1nccs1 224594124 AAOWZVXJQRPEFM-LEWJYISDSA-N 447.589 4.828 0 40 IJAB CCOC(=O)c1cc(NC(=S)N[C@H](CC)c2ccc(OC)c(OC)c2)ccc1Cl 225720550 LTNGJBYWXKKEEJ-QGZVFWFLSA-N 436.961 4.972 0 40 IJAB Cc1ccc(-c2ccc(C(=O)O)o2)cc1NS(=O)(=O)c1ccc(Br)cc1 226353195 UOMRACULZIRUIK-UHFFFAOYSA-N 436.283 4.517 0 40 IJAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(C[C@H](O)CC)n1 257228464 FTYYMZZOUNFXAU-GOSISDBHSA-N 438.524 4.874 0 40 IJAB COc1ccc(Nc2cccc3nc([C@@H]4CN(C(=O)c5ccc(C)s5)CCO4)cn23)cc1 306143373 YANVRYMNAGHPJO-FQEVSTJZSA-N 448.548 4.670 0 40 IJAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)ccc2O)C(=O)O)o1 408632903 KZFZBMUONWFLCH-CHHVJCJISA-N 439.276 4.975 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(CN2CCN(c3ccccc3OC)CC2)cc1 408866155 FYMQXNIAQDILBO-UHFFFAOYSA-N 445.563 4.587 0 40 IJAB CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409247464 HLXBXSWIANKVRE-LJQANCHMSA-N 436.577 4.860 0 40 IJAB COC1CCN(C2(CNC(=O)c3sc(-c4ccc(F)c(F)c4)nc3C)CCCC2)CC1 540862107 JAZKLUXZSSODKG-UHFFFAOYSA-N 449.567 4.550 0 40 IJAB Cc1cc(C)c(-n2nnnc2C2(NCCc3c[nH]c4ccccc34)CCSCC2)c(C)c1 575443897 UFPZUOIRUAHQGC-UHFFFAOYSA-N 446.624 4.623 0 40 IJAB C[C@@H]1CCCCN1CCCCNC(=O)N1CCC[C@@H]1Cc1ccccc1Br 1681760918 VGLXLFQPURIPRS-UYAOXDASSA-N 436.438 4.820 0 40 IJAB CCOC(=O)c1c(Cl)c(C)c(-c2c(F)cccc2OC)n(Cc2ccccc2)c1=O 1857794299 ZBTJMFZOQXACDF-UHFFFAOYSA-N 429.875 4.850 0 40 IJAB CCN1CCc2ccccc2NC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1=O 2037985575 OKYONIDOGJIYPG-UHFFFAOYSA-N 445.529 4.947 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2ccc(F)cc2)c1C 871974 MULVKKAHUPJRLY-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cccc(C)c2C)c1C 872077 WICLWPDFOXHKKZ-UHFFFAOYSA-N 436.533 4.893 0 40 IJAB COc1cc(-c2nnc(N(Cc3ccccc3)C(=O)CC(C)C)s2)cc(OC)c1OC 1345693 YNFHZGJXTUPRDJ-UHFFFAOYSA-N 441.553 4.810 0 40 IJAB CCc1cccc(C)c1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380591 ATUHZGWFRYWKBF-UHFFFAOYSA-N 445.489 4.597 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(C)cc4)n12)CCCC3 2262271 BEZSAVOGYLHBBN-UHFFFAOYSA-N 437.594 4.819 0 40 IJAB CCCCCn1c(O)c(C(=O)Nc2ccccc2Br)c(=O)c2ccccc21 2272568 KMNKENYCBWRYHG-UHFFFAOYSA-N 429.314 4.912 0 40 IJAB CCCCNC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2291800 LBWGIOSIVRCKPK-UHFFFAOYSA-N 428.323 4.993 0 40 IJAB CCCCCCOC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12 2396211 FIXOXEPURISXKY-UHFFFAOYSA-N 448.523 4.910 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=S)NC(=O)c1cc(Br)ccc1Cl 3281424 FDSCMICWGIBZOO-LBPRGKRZSA-N 425.779 4.728 0 40 IJAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(CSc3nc(C)cs3)cc2)cc1 3361556 IGYIOPMWGADUPX-UHFFFAOYSA-N 425.579 4.763 0 40 IJAB CC[C@@H](CCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 4927416 SUKFVSRXNOIQTN-CQTINVLISA-N 426.645 4.820 0 40 IJAB Nc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc(-c3ccc4c(c3)OCO4)ccc12 8451048 FYXWGYFGOIZAKB-UHFFFAOYSA-N 447.560 4.973 0 40 IJAB COc1ccc([C@H]2CC(=O)c3cnc4c(-c5ccc(F)cc5)c(C)nn4c3C2)cc1OC 8590926 ADPUTCZLQJJHFX-QGZVFWFLSA-N 431.467 4.774 0 40 IJAB O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccccc1F 8596052 DFJDUXDWVCEATC-UHFFFAOYSA-N 439.556 4.914 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)c1 8810244 WWDFOLABBBBPSX-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1sc2ncn([C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1C 8844021 RNALXNSFHQENLN-SECBINFHSA-N 429.851 4.947 0 40 IJAB Cc1cccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)c1C 8852038 ADIXIKMQJKJOAE-UHFFFAOYSA-N 429.542 4.811 0 40 IJAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@H]2CC2(Cl)Cl)CC1=O 8915716 NCUQRJNOFKXUDL-HUUCEWRRSA-N 430.335 4.759 0 40 IJAB Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2 8961069 DYJHTEUOLRNWHS-UHFFFAOYSA-N 428.897 4.832 0 40 IJAB Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 9061030 DGZGWLCLBMZTJI-UHFFFAOYSA-N 441.520 4.573 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(/C=C/c3ccccn3)c2)nnc1-c1ccco1 9224199 HEPQTZWKKPDOPZ-VAWYXSNFSA-N 431.521 4.854 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2 9239622 KZXHVGWJMLBBRF-VXKWHMMOSA-N 435.597 4.808 0 40 IJAB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)N[C@H](C)c1ccc(F)cc1 9579202 IDRVSLLHQJFKLP-VXGBXAGGSA-N 449.349 4.731 0 40 IJAB Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl 9762062 UEKRAIRTUUNEFR-UHFFFAOYSA-N 435.290 4.641 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1[nH]c(C)c(C(C)=O)c1C)CC2 10219987 PYVSCHPTLCAVGZ-VWLOTQADSA-N 432.520 4.639 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 11205247 FIOOZNQJIMQREB-HXUWFJFHSA-N 439.899 4.578 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 12062057 YACCIGOXNCQUKT-FQEVSTJZSA-N 432.568 4.514 0 40 IJAB Cc1c(C)c(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)c1C 12532591 OMTIXWABAKXHOO-UHFFFAOYSA-N 429.567 4.738 0 40 IJAB Cc1cc(=O)oc2cc(NC(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)ccc12 12787726 SSMNOOBWJRUXIQ-UHFFFAOYSA-N 431.345 4.697 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2sccc2C)c1 12868464 OEXLCYONARBQDX-KRWDZBQOSA-N 428.583 4.519 0 40 IJAB Cc1cc(Br)ccc1SCC(=O)NC[C@H](c1ccco1)N1CCCCC1 12872748 PCVXFHSJTVRJRB-QGZVFWFLSA-N 437.403 4.786 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 13042044 NHFMOWCRRFAZGQ-UHFFFAOYSA-N 443.365 4.550 0 40 IJAB COc1ccc(Cn2nnnc2S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1 13128238 YZGDZQZSYJQMOA-KRWDZBQOSA-N 445.548 4.516 0 40 IJAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCc2ccco2)ccc1Cl 13148553 OXNBVNSUHNLRPY-UHFFFAOYSA-N 440.304 4.769 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1cccs1 13498067 POZGOVGSAQESFI-HSZRJFAPSA-N 440.540 4.852 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NC1CCCCC1 13513110 ZBTZPWQFKKPVLK-UHFFFAOYSA-N 427.961 4.524 0 40 IJAB COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@@H](c1cccc(Cl)c1)C3 13610859 SJTIBIPLDBXCSE-HNNXBMFYSA-N 436.874 4.643 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1C 14792971 YBXYNFFVXWTEKZ-MRXNPFEDSA-N 433.508 4.552 0 40 IJAB O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 15972866 WAAAXVMBZZKAGF-HZLPDVBGSA-N 443.934 4.643 0 40 IJAB COC(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1Cl 16194235 XOUGHKFBAMASFY-UHFFFAOYSA-N 428.735 4.761 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Oc2ccccc2)c(C)c1 16267550 VQGVGTMOGRHICZ-UHFFFAOYSA-N 438.549 4.663 0 40 IJAB CCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OC)oc4C)ccn3n2)cc1 16840092 RZTKPNHHYJHLKF-UHFFFAOYSA-N 440.503 4.746 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc2)CC1 17246076 QOILOGLGNSSRQE-UHFFFAOYSA-N 449.985 4.623 0 40 IJAB COCCC(=O)N1CCCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 19593156 QPXKGBMCJZFVCJ-OAHLLOKOSA-N 438.475 4.567 0 40 IJAB Cc1cc(Cc2ccc(Cl)cc2)cc([C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)n1 19691932 IAEHDEOGZIRMCQ-OAQYLSRUSA-N 445.972 4.765 0 40 IJAB COc1cc2c(cc1OC)[C@@H](C)N(Cc1cc3c(cc1Br)OCCCO3)CC2 20567695 KVNMEHXAECFYQB-CQSZACIVSA-N 448.357 4.747 0 40 IJAB CCN(Cc1cccs1)C(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 25288407 MEARKIUBCQQSRI-UHFFFAOYSA-N 435.471 4.801 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccnc3)nn1-c1ccc(Cl)cc1)C2 32070736 SHNGMHOATUAARV-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)s1 32739407 SIAPFCAWAUUAKL-OAHLLOKOSA-N 435.528 4.600 0 40 IJAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 33348820 STOZPSSOEAUYBQ-HMAPJEAMSA-N 446.478 4.896 0 40 IJAB Cc1cc(C)cc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c1 33893108 QSDOSUXWHMMORJ-JLPGSUDCSA-N 442.540 4.532 0 40 IJAB CCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1 40915768 NHQDMHIRRNJKAX-HSZRJFAPSA-N 447.539 4.783 0 40 IJAB CCc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2cccn3c(C)nnc23)cc1 49405147 HIOKPOVCELQQBH-UHFFFAOYSA-N 440.956 4.649 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Oc2ccc(Cl)cc2)nc1 57265533 UFNCYDNLJWPEHX-UHFFFAOYSA-N 448.910 4.883 0 40 IJAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@]1(CNC(=O)OC(C)(C)C)CCCC[C@H]1C 72275032 HHKAFTQIZGHFKB-GYCJOSAFSA-N 443.592 4.524 0 40 IJAB O=C(CN1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1)Nc1nccs1 72357705 ZFDBRANVEPWTHT-IBGZPJMESA-N 446.498 4.923 0 40 IJAB O=C(O)c1ccc([C@@H]2SCC(O)=Nc3ncn(-c4cccc(Br)c4)c32)cc1 95476768 ODSXVNUUDMQFOS-KRWDZBQOSA-N 444.310 4.757 0 40 IJAB COc1cc(C(=O)n2cccc/c2=N\C2CCCC2)cc(OC)c1OCc1ccccc1 101708520 DHDFNOWNZOQHBK-SOYKGTTHSA-N 432.520 4.616 0 40 IJAB C[C@H](NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)[C@H]1C[C@H]2CC[C@H]1C2 102229181 PSFLNNUOWBILTI-ILXVDBEPSA-N 425.529 4.817 0 40 IJAB CN(c1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1)S(C)(=O)=O 222493825 OOEKCCQLUFBXEW-UHFFFAOYSA-N 441.258 4.660 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(Cl)c1)S(C)(=O)=O 222512968 PGTOYDCJSCWXCG-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 222558466 GZGXTXOYHYICNN-JTSKRJEESA-N 430.976 4.613 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 222624726 AXKXFUYAJYYEKL-VGOFRKELSA-N 432.967 4.786 0 40 IJAB CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222806673 IAQRJLUZBWWOCU-RBUKOAKNSA-N 427.913 4.686 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222949046 HFAMGVFIDXORKF-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223362310 YSGPNOMERYEOKZ-FGZHOGPDSA-N 445.500 4.806 0 40 IJAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223368152 SMLPYZXPZXENJS-MHZLTWQESA-N 444.575 4.998 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)nc1 223373735 HUXJLASZEDPWFW-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223506947 AWHZHBVQFYMELZ-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 223779562 YDIOWNCSJJRFNS-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224200073 GAYLBDMIPVKDPW-IBGZPJMESA-N 430.589 4.557 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(Br)c2)c(Cl)c1Cl 224615157 MVJKLIBVWGFLPG-UHFFFAOYSA-N 425.131 4.590 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 224702584 BXFBVFVGWQXHPX-HNNXBMFYSA-N 434.914 4.637 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225350158 QMQBZZFXJXIUOB-WOJBJXKFSA-N 442.625 4.818 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225513868 IYYPTIIDUNLXKC-NQIIRXRSSA-N 430.976 4.749 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225569365 IAKHTFKFCZRMEO-LJQANCHMSA-N 430.976 4.586 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225721047 GHOZFBUGBBQAPE-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3C[C@H](C)C[C@@H](C)C3)cc(C(F)(F)F)n2)cc1 225946302 NYBFTSXKFDOQLO-HUUCEWRRSA-N 437.535 4.773 0 40 IJAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(Cl)c(C)cc2OCC(=O)O)C1 257262934 LNRPHPDRJISSMK-XJUOHMSHSA-N 449.906 4.739 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N[C@H](c3ccsc3)c3cccs3)n(C)n2)c1 390826268 GSSQJIPNMMNYHI-OAQYLSRUSA-N 439.562 4.747 0 40 IJAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1 408574892 MIVWBECKTFZJOO-UHFFFAOYSA-N 434.561 4.998 0 40 IJAB CCCCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408588910 DBRJQWCXODXNMK-DEOSSOPVSA-N 436.577 4.558 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1cccc2ccccc12 408675008 FTVHKGBDBPNXRE-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccccc2F)cc1 409062340 SEJGNWVDJGKJEN-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB COc1ccc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409139249 ASBMNPLTHGVLKN-OAHLLOKOSA-N 426.719 4.922 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(C)c2)C1=O 409213638 UTPGIUMNRLIFID-RSZPVBOMSA-N 439.533 4.952 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)CSCc2ccccc2Br)c1 409265198 SWDGQCNZOCYVPF-UHFFFAOYSA-N 428.735 4.761 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2-c2ccccc2)c1 409352648 XQICUVJSLXJONL-UHFFFAOYSA-N 444.516 4.672 0 40 IJAB Cn1nc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccccc1-c1cn2c(n1)CCCC2 575619169 IGTLKMDMFVHNAG-UHFFFAOYSA-N 433.462 4.817 0 40 IJAB CN1CCCCCCN(C(=O)C2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583452 UZYBBMZTOCBYFM-QHCPKHFHSA-N 434.580 4.561 0 40 IJAB Cc1ccc(C2(CNC(=O)N[C@H]3CCN(c4ccc(Cl)cc4F)C3=O)CCC2)cc1C 1634864671 WPWGIFQNPBHENK-FQEVSTJZSA-N 443.950 4.622 0 40 IJAB CCc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@@H]2c2cccnc2)cc1 1404883 YPWJEJZKMYAZNV-VWLOTQADSA-N 442.950 4.732 0 40 IJAB COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1ccccn1 1835219 QEUTXHSKPGWBQK-REWPJTCUSA-N 445.544 4.552 0 40 IJAB biogenic CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1 2638447 SAMZNMMDDUWEKD-UHFFFAOYSA-N 429.549 4.682 0 40 IJAB O=C(COC(=O)c1cccc(C(F)(F)F)c1)Nc1ncc(C(F)(F)F)cc1Cl 3256787 VYNUKKKYQLAUJJ-UHFFFAOYSA-N 426.700 4.568 0 40 IJAB CC(C)Cn1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 3307470 DHNLIKOORFTFFA-UHFFFAOYSA-N 437.384 4.852 0 40 IJAB Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6245240 PGLZHBFOBCWWGL-UHFFFAOYSA-N 436.625 4.604 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1c(C)cccc1C 6960775 GFNKSDLTPNRKIN-UHFFFAOYSA-N 426.582 4.881 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)c1 9100730 RQPUFYNGQCONMA-UHFFFAOYSA-N 440.503 4.721 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238334 DTOMAEGQLGABGB-PMACEKPBSA-N 449.486 4.621 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)c3cccc(Cl)c3)o2)cc(OCC)c1OCC 9274742 CMKXHCVRLHECRX-UHFFFAOYSA-N 431.876 4.838 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)n(C)c3ccccc3c2=O)cc1OC 9327833 MKOSPAORLAKRIA-UHFFFAOYSA-N 432.451 4.614 0 40 IJAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccccc1 9469566 XHXPPOJXYYACHC-WOJBJXKFSA-N 441.645 4.525 0 40 IJAB Cc1sc2ncn(CC(=O)Nc3ccc(N4CCCC4)cc3)c(=O)c2c1-c1ccccc1 9512667 VHIYPOQDVKCVFU-UHFFFAOYSA-N 444.560 4.672 0 40 IJAB Cc1ccsc1CN(C)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9781314 IECOCTJDTAETRC-UHFFFAOYSA-N 437.594 4.882 0 40 IJAB CC(C)c1ccc(N(C(=O)c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9833952 HZPJZDKFLIDVPZ-IBGZPJMESA-N 434.355 4.530 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccc(F)cc1 10233165 LXPMWWKVSMVCQA-HSZRJFAPSA-N 436.527 4.826 0 40 IJAB Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1 10337029 UZCVFKYSSPHPOG-FGZHOGPDSA-N 428.883 4.590 0 40 IJAB COc1cc(OC)cc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cccc3s2)c1 10381533 BDDSRPAOPOEQON-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CCc1ccc2oc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCCCCC3)cc(=O)c2c1 11903849 RNOGPBGZYGPURC-HSZRJFAPSA-N 448.563 4.711 0 40 IJAB Cc1ccc(NCc2cc(-c3ccc(F)cc3)c[nH]c2=O)cc1NC(=O)c1ccncc1 12144083 RYOLZWPRLJNOQZ-UHFFFAOYSA-N 428.467 4.749 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(-c3nc(C(C)C)ncc3-c3cc(C)no3)cc2)cn1 12159132 GTHHJWJEAJQSMA-UHFFFAOYSA-N 427.508 4.864 0 40 IJAB O=C(c1cccc(I)c1)N1CCC(c2nc3ccccc3s2)CC1 12754484 GSUAAOWVHNQEQH-UHFFFAOYSA-N 448.329 4.921 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1 12763965 DNPFKCHCJMQFLD-DEOSSOPVSA-N 430.504 4.581 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1ccccc1Cl 12870820 PKUORQCFGLKJAG-GOSISDBHSA-N 446.960 4.786 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 12872439 OYMGDUAVUJMLKU-UHFFFAOYSA-N 441.361 4.697 0 40 IJAB COc1cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)ccc1OCc1csc(C)n1 12884850 UDRJSWURRLANMI-UHFFFAOYSA-N 440.521 4.857 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1 13026634 RBUBNFHTZACQRV-XMMPIXPASA-N 448.519 4.744 0 40 IJAB CCOCCCNC(=O)CSc1nc(-c2ccc(F)cc2)nc2c(CC)cccc12 13084496 GQJOKHSRUXXOCA-UHFFFAOYSA-N 427.545 4.633 0 40 IJAB CCCCCc1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1 13109444 JXJVVEPCMMRLAH-UHFFFAOYSA-N 426.332 4.681 0 40 IJAB COC(=O)Cn1c(C)c(CN(Cc2cccnc2)Cc2ccccc2F)c2ccccc21 13569015 UAMCSZKZOKYOGF-UHFFFAOYSA-N 431.511 4.859 0 40 IJAB COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c1OC 13811565 JSWPRIAHPPABAV-ILBGXUMGSA-N 438.487 4.508 0 40 IJAB Cc1ccc(NC(=O)[C@H]2C(=O)N(Cc3ccccc3)[C@@]3(C)C[C@@H]2c2ccccc2O3)cc1 16041406 JKISLDIHZYPIGE-RWCIVJTCSA-N 426.516 4.875 0 40 IJAB Cc1ccc(C(=O)N2CC[C@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)s1 19216816 YIJXVLKSZYBGTG-XMMPIXPASA-N 438.618 4.948 0 40 IJAB O=C(Cc1ccccc1)N1CCC[C@H]1c1cc(CCOc2cccc(C(F)(F)F)c2)[nH]n1 19703701 GCOMBGXYHXFTCJ-QFIPXVFZSA-N 443.469 4.956 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CC(=O)N2CC1CCCCC1 19739731 ZWSZZZQRALDBIK-QFIPXVFZSA-N 438.616 4.888 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC([C@@H]2CCCCN(Cc3ccccc3)C2=O)CC1 19744931 IJALCLZKRDJERE-VWLOTQADSA-N 443.591 4.778 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2C)c1 20458526 XCSGNLUMJBKJQC-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1 20611028 XLXXBTIQJKWJMI-UHFFFAOYSA-N 443.507 4.556 0 40 IJAB CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 23411278 NYMITNDCIGDJCA-HSZRJFAPSA-N 439.519 4.671 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nnc1-c1ccoc1C 24778261 QTSDRLFNWLKAQV-UHFFFAOYSA-N 448.552 4.660 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc(NC(=O)c2cccs2)cc1 24976311 ALRIIIMBDLDHJO-SFHVURJKSA-N 425.579 4.629 0 40 IJAB Cc1ccc2c(C)cc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2c1C 31433673 AFZQQKDQOSCELL-UHFFFAOYSA-N 446.576 4.689 0 40 IJAB CCOC(=O)c1c(NC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)sc(C)c1C 32843212 XGEANBOHUDHHNO-UHFFFAOYSA-N 443.521 4.536 0 40 IJAB O=C1CCCN1c1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)cc1 32848090 XOKPOXBYOZKYKS-RUZDIDTESA-N 446.528 4.628 0 40 IJAB O=C(/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1)N1CCN(c2nccs2)CC1 32907975 ZUHCBQUUHNQFQZ-CAPFRKAQSA-N 441.503 4.634 0 40 IJAB Cc1nc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2Br)cs1 32935825 DOTGMCJUWVDJEV-UHFFFAOYSA-N 441.347 4.749 0 40 IJAB O=C(NCc1ccccn1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2 36358345 LITUBYQDSPNZRJ-DEOSSOPVSA-N 443.522 4.984 0 40 IJAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 40132471 MOMRVLKUUMVLKM-INIZCTEOSA-N 429.488 4.772 0 40 IJAB COc1ccc(C(=O)Nc2nc(C)cs2)cc1NC(=O)Cc1ccc(C(F)(F)F)cc1 48235155 VTVDSFXXEVWXLL-UHFFFAOYSA-N 449.454 4.912 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccccc1C(=O)NC1CCCC1 57598168 FRUAOVIMNDZYDS-UHFFFAOYSA-N 430.552 4.733 0 40 IJAB O=C(c1cccc(Cl)c1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Br)cc1 59488938 IEZFHWXPFLTRQP-INIZCTEOSA-N 447.638 4.712 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N[C@@H](C)COc1ccccc1C(F)(F)F 60012716 KCKDGEIFIDTEFQ-ZDUSSCGKSA-N 435.421 4.844 0 40 IJAB CC(C)C[C@H](NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1 60367474 MUTRDCRCEUDCIO-FQEVSTJZSA-N 447.432 4.908 0 40 IJAB COCCCn1c(C)cc(C(=O)CN2C(C)=N[C@@H](Cc3c[nH]c4ccccc34)[C@H]2C)c1C 70503706 FPJRAOJSVAYQHH-CLOONOSVSA-N 434.584 4.539 0 40 IJAB Cc1ccc2[nH]c([C@H]3CCCN(C(=O)CCn4ccc(C)n4)C3)c(-c3ccncc3)c2c1 72396775 MSBAKXZZEQSQBY-NRFANRHFSA-N 427.552 4.840 0 40 IJAB Cc1ccccc1-c1ccc2c(-c3ncc(C(=O)N4CCCN(C)CC4)s3)noc2c1 96154657 QHNOAQSHHXYQJK-UHFFFAOYSA-N 432.549 4.704 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 102711251 YXEPNMZUECRAEI-QHAWAJNXSA-N 449.304 4.500 0 40 IJAB C[C@H](NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)[C@H]1C[C@H]2CC[C@H]1C2 107442942 SXOVYZJCHYXNGZ-PDJLKECPSA-N 427.541 4.912 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C(=O)OC(C)(C)C)[C@H](C)OC(C)(C)C 109012223 LNMFVVSPTMXWJC-GRDNDAEWSA-N 430.010 4.851 0 40 IJAB CC[C@@H](C(=O)NCCCc1ccc(C(C)C)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220584484 GIGJDRDOQVCKKZ-DEOSSOPVSA-N 444.641 4.720 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222982646 IJJJWCYGLUOFNT-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CC[C@H](NC(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223107626 XOJGGLBJSATVEC-DEOSSOPVSA-N 442.625 4.688 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223821826 RXNULXDWUIBHGK-IBGZPJMESA-N 426.988 4.975 0 40 IJAB C[C@H]1CCCCN1c1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)cn1 224027750 VZHAJRDXLATODF-SFHVURJKSA-N 442.604 4.634 0 40 IJAB Cc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224176427 RFDQBPUHEFMFBS-GOSISDBHSA-N 433.017 4.930 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 224693709 ZBNCGZXSCZFCND-LJQANCHMSA-N 448.538 4.834 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 225150948 HZGLTNDYGSJUPS-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB COc1ccc(-c2noc(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1 225823819 ATQTTZQMNMUQRV-UHFFFAOYSA-N 442.850 4.904 0 40 IJAB O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1CCOCc1ccccc1 229834323 DXKZNQKDLRKXJK-HVWQDESWSA-N 437.539 4.942 0 40 IJAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)c4cccs4)C[C@H]23)cc1 257273801 NIGFEWITAFPRGX-WXFUMESZSA-N 432.589 4.887 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408535794 WLYWUIQKYPKOPU-LJQANCHMSA-N 442.968 4.841 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccccc2OC)cc1 408675098 GKGNLJWMKHAMQB-UHFFFAOYSA-N 428.488 4.513 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1 408712900 AHYMAYRWQMWVNO-UHFFFAOYSA-N 444.578 4.727 0 40 IJAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3c(CC)cccc23)C1=O 409127248 IVEQYAWLWRACIE-ZHZULCJRSA-N 441.597 4.909 0 40 IJAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 409364622 YFTCPMAJYSQHDF-UHFFFAOYSA-N 446.573 4.610 0 40 IJAB C[C@@H](c1ccccc1)N1C[C@@]2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O 585104827 USVJYXWSPOVLSY-FDDCHVKYSA-N 432.486 4.518 0 40 IJAB CCOc1ccccc1Oc1ccccc1C(=O)N1C[C@@H](NC(C)=O)Cc2ccccc21 676683769 YDEVYHQLJWWKDW-FQEVSTJZSA-N 430.504 4.585 0 40 IJAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccccc2F)CC1)N1CCCCC1 2037905483 OECASYLFPUHMNI-UHFFFAOYSA-N 438.543 4.530 0 40 IJAB Cc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 836693 NMUNQGBYYGLITP-INIZCTEOSA-N 430.788 4.716 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2sc3c(c2c1=O)CCCC3 2265742 XQWKQXBZMWMXBY-UHFFFAOYSA-N 427.595 4.704 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1OC 2627521 GLUJTSQYLITPLN-UHFFFAOYSA-N 435.505 4.579 0 40 IJAB O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1ccccc1Cl 3025519 RNFJISWXELFUKO-VGOFMYFVSA-N 444.055 4.943 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H]3C4)ccc2Cl)c1C 6229313 UCGINXJBCJVAOB-YRNRMSPPSA-N 432.973 4.676 0 40 IJAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3cccs3)c(C(=O)OC)c2C)cc1 6601204 GGGBMBOEMXHGKY-UHFFFAOYSA-N 444.534 4.808 0 40 IJAB Cc1nc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)n(C2CCCCC2)c1C 6647660 ACGBIHMPKAUMLJ-HNNXBMFYSA-N 426.586 4.861 0 40 IJAB CC(=O)Oc1cc(OC(C)=O)c2c(c1C)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@H]12 8665672 LAUVHTWXNNJJDJ-HHKGINNLSA-N 428.525 4.633 0 40 IJAB CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1cc(C)ccc1O2 8961319 YISAXNCZIANLNS-UHFFFAOYSA-N 438.505 4.861 0 40 IJAB CCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 9050991 DQZJBSVQTWBBHI-UHFFFAOYSA-N 430.961 4.605 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9119059 XLDAXYSKEQBPRS-UHFFFAOYSA-N 442.556 4.682 0 40 IJAB COc1ccc(C2=C/C(=C3/N=C(c4cccs4)OC3=O)c3ccccc3O2)cc1OC 9128788 BCVJSLXEPIKUSD-JWGURIENSA-N 431.469 4.914 0 40 IJAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2 9344924 YAQRYNCTSOAIAN-NHCUHLMSSA-N 425.492 4.685 0 40 IJAB COc1ccccc1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SC(C)C 9390955 LSWXHTYLCQARFU-UHFFFAOYSA-N 440.613 4.609 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2CC(C)C)cc1OC 9440285 ZCZDLHBKODEAHV-XMMPIXPASA-N 437.565 4.787 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NC1CCCCC1 9508229 HNBWUFYIUAANJO-UHFFFAOYSA-N 430.961 4.781 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3OC)n2CC(C)C)cc1 9594478 ZTTZRNICQFQBFV-UHFFFAOYSA-N 441.553 4.602 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)n2-n2cccc2)cc1 9707882 FTUDTRXUVODTIE-UHFFFAOYSA-N 437.956 4.674 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc3c(s2)CCC3)ccc1C 9712427 LMMAQWODAFRVAI-UHFFFAOYSA-N 442.562 4.607 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903567 PTJUOAFHMRMAPT-HNNXBMFYSA-N 430.913 4.547 0 40 IJAB COc1cccc(NC(=O)[C@H](C)Sc2nc3sccc3c(=O)n2-c2ccccc2)c1 10490612 VDBSNKOVJMHYGC-AWEZNQCLSA-N 437.546 4.575 0 40 IJAB O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1c2ccccc2Oc2ccccc21 10509523 RULJPKNHAXSPBO-UHFFFAOYSA-N 441.462 4.716 0 40 IJAB CC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc(OC[C@H]3CCCO3)cc2)c1 12137328 ANTOSBQMJULIHO-JOCHJYFZSA-N 442.581 4.796 0 40 IJAB CC[C@@H](Sc1nc2ccccc2o1)C(=O)OCC(=O)c1ccc(Br)cc1 12859019 ABSHIXNZYLPRDA-QGZVFWFLSA-N 434.311 4.887 0 40 IJAB O=C(c1ccccc1I)N1CCC[C@H](c2nc3ccccc3s2)C1 12939625 KINNEYJRSIJEOA-ZDUSSCGKSA-N 448.329 4.921 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1c(C)cccc1C)CC2 12980566 ODBQNPHHTUECFY-MHZLTWQESA-N 430.548 4.907 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 13670077 DVWDWJQSPWUQGO-UHFFFAOYSA-N 438.549 4.612 0 40 IJAB COc1ccc(-c2nc(CC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)cs2)cc1OC 13690175 FTYLGQDUYKKKED-HNNXBMFYSA-N 435.549 4.599 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccccc1 13811081 XQPYJQKPUOHFLY-NJDAHSKKSA-N 438.405 4.757 0 40 IJAB Cc1ccnc(N(C(=O)CCCOc2ccccc2)C(=O)CCCOc2ccccc2)c1 13944194 ZPPRTMSERNLCER-UHFFFAOYSA-N 432.520 4.968 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1NC(=O)c1cccs1 14271166 NTTIUXPSTKIBON-UHFFFAOYSA-N 445.953 4.789 0 40 IJAB CN(C)C(=O)CSc1ccccc1C(=O)NCCC(c1ccccc1)c1ccccc1 14798569 PBMYZTHEIQZUKH-UHFFFAOYSA-N 432.589 4.819 0 40 IJAB CN(CCCNC(=O)c1cccc(C(F)(F)F)c1)C(=O)c1cccc(C(F)(F)F)c1 16188527 KXHVMXKWFFHEQZ-UHFFFAOYSA-N 432.364 4.616 0 40 IJAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)s1 16741988 FLPCNWWMVUUQNA-SFHVURJKSA-N 439.443 4.625 0 40 IJAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 18102595 DOMCVTQHEFCIBE-VSKRKVRLSA-N 436.870 4.839 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC[C@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1 19014395 RVMWWVHTKRNJOS-XIPGCIFSSA-N 426.564 4.763 0 40 IJAB O=C(c1ccc2ccccc2n1)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376526 SXPHTEGLDKDCTI-UHFFFAOYSA-N 435.487 4.853 0 40 IJAB COc1cc(CN(C(=O)c2ccc3ccccc3c2)C2CCCCC2)ccc1OCC(N)=O 19644824 VIMRIZDTYPLJLK-UHFFFAOYSA-N 446.547 4.688 0 40 IJAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1 19689425 PHALZZPECQFLSZ-HSZRJFAPSA-N 443.526 4.736 0 40 IJAB COCc1ccc(OC)c(CN2CC[C@H](c3cc(COc4cccc(Cl)c4)[nH]n3)C2)c1 19704374 PMQLKCSBIXSVRG-SFHVURJKSA-N 441.959 4.787 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)N1CC[C@H](c2cc(COc3ccccc3F)[nH]n2)C1 19704688 JZXWNDMTOHMYMV-IBGZPJMESA-N 446.526 4.948 0 40 IJAB CCN(C(=O)c1ccccc1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1 19712686 AWPFDBZRXDBOPD-RTWAWAEBSA-N 435.549 4.778 0 40 IJAB Cc1cccc(C)c1-n1nnnc1[C@@H](NCCc1c(C)[nH]c2ccccc12)c1ccccc1 19804746 SMDVWBAYVKXVJY-VWLOTQADSA-N 436.563 4.991 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20108743 SHFRWIPJCMSTCI-QFIPXVFZSA-N 440.952 4.948 0 40 IJAB C[C@@H]1CN(CCOc2ccc(-c3n[nH]cc3-c3ccc(Cl)cc3)c(O)c2)C[C@@H](C)O1 20590795 BIZAJYNCAAMPKZ-HZPDHXFCSA-N 427.932 4.591 0 40 IJAB CCc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2C)cc1 20617512 IFQXKFOGZQIGOO-SGEDCAFJSA-N 427.504 4.984 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1 21005585 VRYKIPFUVQLABE-XMMPIXPASA-N 441.487 4.740 0 40 IJAB Cc1cccc(N(CC(=O)N[C@H](C)c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 22280012 CUYGNVGAXXAFHP-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C)C(=O)N1CCCC1 23484338 QPFDNRBSJOMKHE-HOCLYGCPSA-N 432.659 4.798 0 40 IJAB C[C@H](NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)[C@H]1COc2ccccc2O1 28285561 YLZJAKSGXCVLLN-OYHNWAKOSA-N 436.895 4.551 0 40 IJAB COc1ccccc1NC(=O)c1nc(SCc2ccccc2F)ncc1Br 28293096 JBSXOMXYXYBUSS-UHFFFAOYSA-N 448.317 4.931 0 40 IJAB Cc1noc2nc(C3CC3)cc(C(=O)N[C@H](C(=O)Nc3ccccc3)c3ccccc3)c12 32931867 PMHBMQTZTKGMGU-QFIPXVFZSA-N 426.476 4.518 0 40 IJAB COc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1COc1ccccc1F 33369729 OCYXTVCBFCGODC-XSFVSMFZSA-N 434.492 4.676 0 40 IJAB Cc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c(C)n1-c1ccc(F)c(Cl)c1 33648348 OPYWMPPHSSREEV-RQZCQDPDSA-N 441.846 4.982 0 40 IJAB COc1ccc2[nH]c(C)c(C(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 34847903 RIBHFNBKGANMQT-UHFFFAOYSA-N 431.458 4.509 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 38855431 DEEQJZBFFZPVSN-MJGOQNOKSA-N 427.976 4.719 0 40 IJAB O=C(NCc1ccc(Br)cc1)c1cc(-c2ccc(Br)cc2)[nH]n1 57477215 ZQHVJYYQAQIFFE-UHFFFAOYSA-N 435.119 4.532 0 40 IJAB CCCc1nc(C(C)(C)NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)no1 65402342 PBGNEHYOEPSDDT-UHFFFAOYSA-N 434.949 4.685 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CCCN(C(=O)CCN(C)c3ccccc3F)C2)n1 72375072 FWGMVUQVBMJFJA-FQEVSTJZSA-N 447.558 4.900 0 40 IJAB COc1cc(CN2C[C@@H](c3cc(C(F)F)[nH]n3)[C@H](c3ccc(F)cc3)C2)cc(OC)c1 72395159 RFEKHRCPVBDXJO-VQTJNVASSA-N 431.458 4.887 0 40 IJAB CCc1nn(C)cc1CNC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C 95459077 UPAVRFYUCTZKGG-UHFFFAOYSA-N 436.585 4.583 0 40 IJAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](O)c1ccc(OCc3ccccc3)cc1O2 96341533 KYNUNTVFVCXTPZ-OAQYLSRUSA-N 425.525 4.851 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 222558103 YEEKEGVCXZADKL-VGSWGCGISA-N 430.976 4.613 0 40 IJAB Cc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1C 222562237 KZELCTAZXQNXIX-UHFFFAOYSA-N 436.577 4.520 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 222731969 KAUDGDLUZXSNPV-AWEZNQCLSA-N 425.381 4.557 0 40 IJAB Cc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1C 222941087 RMOLPOBVDXIEOX-FQEVSTJZSA-N 442.625 4.606 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 223207485 UHMAPDBSOVBWTR-QZTJIDSGSA-N 445.401 4.714 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 223224418 KLKHGIUFORCVHU-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 223228427 OXDVBOSEBITLHL-SANMLTNESA-N 428.576 4.704 0 40 IJAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223547110 QADBJFUYSYCNEZ-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223815416 MFNOYLQVDWJPPU-FQEVSTJZSA-N 434.939 4.582 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)c(C)c1 224198999 KSOAWQCRHZAXMR-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 224281288 DJKYXKPQMDRHON-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1OC 224485866 QVVVNQMQSMOGHP-CEZZIEKDSA-N 448.519 4.562 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 224552216 LMAQHMCZFKIMLD-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 224561573 XGUAAEDPJVIFHK-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 224674403 GGACGSRWSDGOIE-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1 224733282 WBZDUBOBOKWJKE-UHFFFAOYSA-N 428.657 4.946 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225527178 DFZPMTABMGULJG-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(C)c(N3CCCC3=O)c1)CC(C)(C)O2 225684284 XRZKVFUOMUYFPB-LJQANCHMSA-N 439.581 4.719 0 40 IJAB CN(c1ccc(CC(=O)NCc2cccc3ccccc23)cc1)S(=O)(=O)c1ccccc1 225978789 DDLPWFPECWCNCN-UHFFFAOYSA-N 444.556 4.524 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1 226007916 JPYFZEIDYQZSIN-QZTJIDSGSA-N 430.666 4.568 0 40 IJAB Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(Br)c1 226238573 HCZDBPLGEFHHGN-UHFFFAOYSA-N 426.339 4.825 0 40 IJAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CC(C)C)n1 257299596 RQSKUQHIKUDSNR-UHFFFAOYSA-N 438.524 4.916 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3[nH]ncc3c1)C2)C1(Cc2ccccc2)CCOCC1 257313706 UTSRPGXGQOLHRT-DQEYMECFSA-N 443.591 4.915 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408690158 ZVHBKMWXNJYSPU-DKSSEZFCSA-N 445.346 4.972 0 40 IJAB CC(C)C1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@](O)(C(F)(F)F)C1 409060026 UTEBBAVMLSSQPG-HSZRJFAPSA-N 448.485 4.887 0 40 IJAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 409222804 XNOLPROHVFKEIE-SFHVURJKSA-N 434.989 4.722 0 40 IJAB CN(c1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 409252103 SMKDOPHRRITALP-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB C[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CCC[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C)C1 508912689 ASZVJVXHDHOTRK-GKIBHXGMSA-N 430.592 4.740 0 40 IJAB O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(F)ccc1-c1cccc(C(F)(F)F)c1 615345958 IEVPSCLDRUQSED-UHFFFAOYSA-N 427.361 4.944 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1353072 QDXZXMBDICFCOV-FQEVSTJZSA-N 425.916 4.703 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1C1CCCCCCC1 2113312 YAQKSTRKTJPXOJ-RPLLCQBOSA-N 441.575 4.966 0 40 IJAB biogenic Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1C 2152279 CQJONPYCQJWGPO-BUVRLJJBSA-N 443.572 4.976 0 40 IJAB CCn1cc(-c2csc(NC(=O)c3ccc(COCC(F)(F)C(F)F)cc3)n2)cn1 2728463 BLLVFKGZHPNDKQ-UHFFFAOYSA-N 442.438 4.696 0 40 IJAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1OCC 3008146 YUQXSQHUVZMVMS-UHFFFAOYSA-N 427.501 4.808 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2NC[C@H]2CCCO2)cc1 3229769 PCAILISKJLPQLG-QGZVFWFLSA-N 432.929 4.727 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 3273635 GXAGTNAWUBSBKP-MRXNPFEDSA-N 445.519 4.595 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)cc1 3339416 GXALQDBCDNYFCD-UHFFFAOYSA-N 426.517 4.674 0 40 IJAB Cn1c(Sc2ncnc3sc4c(c23)CCCC4)nc2sc3c(c2c1=O)CCCC3 3341391 KWTOFDQSEWZOHA-UHFFFAOYSA-N 440.619 4.909 0 40 IJAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 3421415 RZZNWGCESBCOGO-UHFFFAOYSA-N 434.492 4.663 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 4122854 UOSPWQUNSVSFCQ-UHFFFAOYSA-N 443.547 4.608 0 40 IJAB O=C(CSc1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccccc1F 8589607 ZJNPDBMFKZOWEI-UHFFFAOYSA-N 425.529 4.524 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2cccs2)c1 8666828 XMMRJXCOLDOYQR-SFHVURJKSA-N 428.583 4.519 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810096 GICOUKRCTIIGNE-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB COCCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nc2ccccc21 8861723 VFVNHOGBUKAMHL-CYBMUJFWSA-N 438.380 4.959 0 40 IJAB COc1ccc(CNC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1OC 9223761 VOXNNXCUNLDFRQ-ZRDIBKRKSA-N 439.943 4.548 0 40 IJAB Cc1cccc(N2CCN(C(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)CC2)c1C 9246621 HADUTZFBMCIRCM-UHFFFAOYSA-N 443.994 4.657 0 40 IJAB CC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@H](C)C(=O)c1ccc(Cl)cc1 9334766 CMORVICBSKYKGU-UFMUVLMGSA-N 435.701 4.829 0 40 IJAB O=C(CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 9539464 IBYWGDXSGKGVMS-UHFFFAOYSA-N 448.953 4.804 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccccc2)cc1 9559068 NUOGBXGSYDRVMK-UHFFFAOYSA-N 432.501 4.541 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 9591858 DOPKBFFGWBECHR-UHFFFAOYSA-N 437.902 4.694 0 40 IJAB COc1ccccc1-c1nnc(SCc2nnsc2Cl)n1CCc1ccccc1 9606556 MFWMNLWDONXXOG-UHFFFAOYSA-N 443.985 4.994 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(F)cc1 10233166 LXPMWWKVSMVCQA-QHCPKHFHSA-N 436.527 4.826 0 40 IJAB Cc1ncsc1C(=O)N1CCC(c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)CC1 12160401 SCGWMFYEDZNIPU-UHFFFAOYSA-N 437.491 4.656 0 40 IJAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 12621241 KTBQRWWANPXTFW-AREMUKBSSA-N 443.503 4.665 0 40 IJAB FC(F)(F)c1cnc(N2CCN(Cc3csc(-c4ccco4)n3)CC2)c(Cl)c1 12736758 XQCAMDBSSVULGH-UHFFFAOYSA-N 428.867 4.793 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccoc2C)c1 13512013 BHNPIBSQKDCBKR-UHFFFAOYSA-N 434.521 4.884 0 40 IJAB CCOc1ccc(-c2ccc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nn2)cc1 13664592 GXTHRVCMTPCTOM-UHFFFAOYSA-N 437.931 4.550 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 14122006 RVLQTQXXDJDNAA-DENIHFKCSA-N 431.561 4.967 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n2)c1 14698207 CQQGHSSCBUTNSB-UHFFFAOYSA-N 434.970 4.883 0 40 IJAB COc1ccc(N2CN=C(c3ccccc3)N=C2SCC(=O)Nc2ccc(F)cc2)cc1 15860618 JASKHDAJXORVLK-UHFFFAOYSA-N 448.523 4.787 0 40 IJAB C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 16043268 NXPZNUXKWLSULU-LUNWYWMZSA-N 448.522 4.642 0 40 IJAB biogenic O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2F)C1 19370908 WIKNMOMOZXXNER-YIXXDRMTSA-N 431.555 4.923 0 40 IJAB CCOc1cc([C@H]2N[C@@H](c3ccc(C)cn3)Cc3cc(OC)c(OC)cc32)ccc1OC 19532163 DJGJVJQTGCHLEJ-QFQXNSOFSA-N 434.536 4.791 0 40 IJAB COc1ccc(Cc2ccc([C@@H]3CCCN3C(=O)CCn3ncc4ccccc43)nc2)cc1 19687918 YPZSIBDVNQMLBM-SANMLTNESA-N 440.547 4.785 0 40 IJAB Cc1cccc(CC(=O)N2CCC[C@@H]2c2ccc(C(=O)NCc3ccc(F)cc3)c(C)n2)c1 19709335 VEUCTPYTXGNUGT-RUZDIDTESA-N 445.538 4.674 0 40 IJAB CCn1c(CN2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2ccccc2F)nc2ccccc21 19713198 ZSKAVVNUSMEQJB-RPWUZVMVSA-N 434.559 4.741 0 40 IJAB CSc1ccc([C@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 20010271 PHRRBOYZHKVVCN-SFHVURJKSA-N 446.638 4.609 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 28208458 IDZOTGKWESOVDM-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB CCOc1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1OCC 30751413 CVRRTVNJVSANKF-UHFFFAOYSA-N 427.522 4.755 0 40 IJAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4ccc(F)cc4)c3c2=O)c1 35400453 DYMVWTCRHVLSQY-UHFFFAOYSA-N 431.442 4.735 0 40 IJAB CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)N(C)Cc4ccccc4)s3)c2C)cc1 38487649 RLVMODZVAWVRIU-UHFFFAOYSA-N 447.564 4.679 0 40 IJAB CN(c1ccc(NC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)cc1F)C1CCCCC1 40145977 CREIRWQQUVWZEE-HNNXBMFYSA-N 430.490 4.600 0 40 IJAB CCN(CC)S(=O)(=O)N1C[C@@H](c2ccccc2Cl)c2c([nH]c3ccccc23)[C@@H]1C 48286796 NAWMQCOLNLIPHN-YJBOKZPZSA-N 431.989 4.916 0 40 IJAB COc1cccc2c(Nc3cccc(SC)c3)cc(C(=O)N3CCSCC3)nc12 49003051 WJNGKNJCCBEPCD-UHFFFAOYSA-N 425.579 4.898 0 40 IJAB COc1ccc(N2C(=O)C[C@H](c3ccc(OCC(C)C)cc3)c3sc(=O)n(C)c32)cc1 49544254 UOQWKXZAXDVJHR-HXUWFJFHSA-N 438.549 4.691 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccsc2c1=O 57426191 NQSHJJGFPBXKDC-UHFFFAOYSA-N 441.500 4.864 0 40 IJAB O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CC=C(c3ccc(O)cc3)CC2)C1 57842106 LCTIIANPVKHZIG-QHCPKHFHSA-N 440.543 4.714 0 40 IJAB CC(=O)c1c(C)n(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12 64987332 PBAPEDYHYDLLLC-AREMUKBSSA-N 434.536 4.827 0 40 IJAB CC1(C)Oc2ccc(NC(=O)[C@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)cc2O1 65478404 LTGCKPWEPFQPBP-MRXNPFEDSA-N 435.307 4.744 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237431 ZEQAJDCPHDPCOX-UHFFFAOYSA-N 442.903 4.546 0 40 IJAB COc1ccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)cc1Cn1nc(C)cc1C 72346770 RBWUQDLARDXIJK-QHCPKHFHSA-N 443.551 4.801 0 40 IJAB COc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 72377031 MXFVLBRXWIZKBS-OAQYLSRUSA-N 436.943 4.684 0 40 IJAB CC(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)no1 78933758 KTSFHOCXBYZGHY-UHFFFAOYSA-N 437.500 4.916 0 40 IJAB C[C@@H](CNc1nc(-c2ccccc2)nc2nc(-c3ccc(Cl)cc3)oc12)N1CCOCC1 80345995 ICRSVUHABOKZRD-INIZCTEOSA-N 449.942 4.738 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929350 JTYPQWOQKMFWDO-JOCHJYFZSA-N 432.911 4.610 0 40 IJAB CCC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 102518596 TWUJKUHHYLPPTB-BSWISCRUSA-N 429.516 4.905 0 40 IJAB O=C(Nc1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102530250 ZZTIUBVCIBVSPX-VGSPHUTOSA-N 434.495 4.650 0 40 IJAB COc1ccc(N2O[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 102699799 BDLOFNBNMNAGLG-XPWALMASSA-N 448.906 4.708 0 40 IJAB CCn1cc(C(=O)N2CCS[C@@H](c3ccccc3Cl)CC2)c(=O)c2ccc(C)nc21 206993393 TXOQKZZNKXRXNC-HXUWFJFHSA-N 441.984 4.699 0 40 IJAB CCOc1ccc(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OCC 216472186 JGXKZDFKYGAYSI-UHFFFAOYSA-N 430.976 4.727 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220743035 OGXDALAEDBIVLP-UTKZUKDTSA-N 437.005 4.687 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 223139988 HPWFFQCEJBGRCO-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCC2 223204544 WKUSNDPITTZGLJ-OAHLLOKOSA-N 426.563 4.529 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 223223802 SLQHYOYWMNEBQI-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223877878 OPJQLMVQMFWFGA-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(C(C)C)cc3)c2)cc1 224097700 RLVVEHIUPFOULO-UHFFFAOYSA-N 438.549 4.549 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)cc1C 224126839 UAXCVXIPHAVIAN-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NCc3ccccc3Cl)ccc2C)cc1 224309184 SHGBOXRFDOFCES-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CC(C)Oc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224563334 IONUUNALFCGOEW-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 224612121 KVLXWIXOLQHLIQ-XZOQPEGZSA-N 430.508 4.894 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1Cl 224640739 AUNPHHGNAIHZCG-QHCPKHFHSA-N 426.988 4.791 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NCC(C)C)cc1 224935869 KOKOBCWONFIDPT-VWLOTQADSA-N 438.612 4.770 0 40 IJAB C[C@H]1CCCC[C@@H]1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 245232032 OAVJZXPNCAJNDB-CQHOLOCUSA-N 433.980 4.658 0 40 IJAB O=C(O)CN(Cc1ccccc1Cl)C(=O)COc1ccccc1Oc1ccccc1 257221671 DQBBGOSKBSPQHO-UHFFFAOYSA-N 425.868 4.625 0 40 IJAB CC(C)C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1 260888299 AIKREKGGAQXDMO-SIKLNZKXSA-N 449.016 4.644 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408680198 POBWGSCIRZBNGT-NRFANRHFSA-N 444.940 4.937 0 40 IJAB CC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)cc1 408918921 QRFJBTGBRQWUOX-FGEXJBCWSA-N 427.887 4.636 0 40 IJAB CCC[C@H](C)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 409268112 YESQCRNGVYFKMD-INIZCTEOSA-N 442.503 4.514 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OC(F)F 409341543 FDCNIHVHQSNVNU-WQRHYEAKSA-N 433.432 4.606 0 40 IJAB CC(C)n1ncc2ccc(NC(=O)N[C@@H]3CCN(c4ccccc4Br)C3)cc21 601147730 CZHNBIIGIFRUKE-QGZVFWFLSA-N 442.361 4.780 0 40 IJAB COC[C@@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1)c1cccc(Br)c1 1632566304 WLZBKYGOQPOWNF-QGZVFWFLSA-N 434.721 4.610 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1F 2037912512 MZMFKMOMMQRCAB-QHCPKHFHSA-N 435.923 4.541 0 40 IJAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)c1ccccc1 666098 AQMPGXYZXMZQRP-WOJBJXKFSA-N 436.577 4.536 0 40 IJAB O=C(NC1CCCC1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848581 AZBXMDVJIIABFR-UHFFFAOYSA-N 426.801 4.880 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 923218 SBKVXJUYIQYBSR-UHFFFAOYSA-N 438.574 4.598 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2cccs2)cc1 976182 NTWRFBSCNHUEHQ-UHFFFAOYSA-N 434.546 4.734 0 40 IJAB CC(=O)Oc1cc2c(cc1Cl)[C@@]1(C[C@@H](c3ccccc3)O2)CC(C)(C)NC(=S)N1 1025537 KBGCHKOUMZJVDC-SIKLNZKXSA-N 430.957 4.631 0 40 IJAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCCCCC1 1355115 XPBHNBJNPFFHPW-UHFFFAOYSA-N 425.504 4.539 0 40 IJAB Cc1sc2nc(CN(CCc3ccccc3)C(=O)CCc3ccccc3)[nH]c(=O)c2c1C 1358948 PEMOEJLFVOLJPG-UHFFFAOYSA-N 445.588 4.806 0 40 IJAB CCC[C@@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2120107 UMTRLAMTQAJXON-LJQANCHMSA-N 441.524 4.756 0 40 IJAB biogenic COc1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccccc23)cc1OC 2698635 KAMGDUFWJYYIAF-UHFFFAOYSA-N 443.482 4.755 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)s1 8827395 LXBCYUILVNKJMZ-KRWDZBQOSA-N 441.871 4.749 0 40 IJAB COc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(=O)c3nc(C)sc23)cc1OC 8955742 RWAGLEJDBCEYAF-UHFFFAOYSA-N 445.903 4.686 0 40 IJAB COc1ccc2c(C)c(CC(=O)NCC(c3ccccc3)c3ccccc3)c(=O)oc2c1 8972190 NLPJIMWFWCIRAV-UHFFFAOYSA-N 427.500 4.601 0 40 IJAB CCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9197073 ICDSDOBZBRGIJJ-PMACEKPBSA-N 441.988 4.763 0 40 IJAB C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 9221208 TWJAFCRJWHPRJW-GFCCVEGCSA-N 445.894 4.710 0 40 IJAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)cc1 9290612 GQIXULRPFYRFST-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB Cn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cc2cc(Cl)ccc2o1 9327718 ABNPGKMFRGATHC-UHFFFAOYSA-N 438.940 4.559 0 40 IJAB CCCCOc1ccc(C(=O)NCc2nnc(SCC)n2-c2ccc(F)cc2)cc1 9369009 HMAIQEVCWRMHBA-UHFFFAOYSA-N 428.533 4.627 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(-c3nn4c(C)nnc4c4ccccc34)ccc2C)cc1 9453120 DUHVPZITTCDBTI-UHFFFAOYSA-N 443.532 4.671 0 40 IJAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1 9465284 ODNQKOKBJLGJES-UHFFFAOYSA-N 433.581 4.866 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(O)cc2O)n1-c1ccc(C)cc1 9643210 HXBPSOFUBGYRDM-UHFFFAOYSA-N 447.516 4.638 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)COCc2nc3ccccc3s2)cc1 9666561 PRZQZDVVIUHNOG-UHFFFAOYSA-N 447.516 4.713 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 9990096 FPJDTWCGXVAWAW-QPJJXVBHSA-N 445.437 4.611 0 40 IJAB O=C(COC(=O)c1ccccc1Br)c1ccc(NC(=O)c2ccccc2)cc1 10386810 OLQZMYLEFDNTHI-UHFFFAOYSA-N 438.277 4.741 0 40 IJAB O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C(c1ccccc1)c1ccccc1 10509397 JZCCNZLFMHKIMO-UHFFFAOYSA-N 427.479 4.610 0 40 IJAB Cc1ccccc1C(=O)NCCC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 10696982 WXCIWCQINGYTRO-HSZRJFAPSA-N 425.532 4.545 0 40 IJAB O=C1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1c1ccc(Br)cc1 12376376 IBFGYAGBYFIGTB-JOCHJYFZSA-N 449.348 4.783 0 40 IJAB Cc1cc(C)cc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1 12638051 SEQVRICHUBATHB-OAQYLSRUSA-N 433.504 4.601 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 12687583 TYPXIWMVRVSFLO-HSZRJFAPSA-N 426.472 4.520 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)c2cc3ccccc3o2)c1 12870267 AUSGISBOPICJSN-AWEZNQCLSA-N 434.945 4.608 0 40 IJAB O=C(NCc1ccc(Cl)cc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 12883271 RLTGWMLPCJVTIM-LADGPHEKSA-N 441.918 4.608 0 40 IJAB biogenic O=c1c2c(-c3ccccc3)csc2ncn1C[C@H](O)COc1cc(Cl)ccc1Cl 12907891 VJENJSNVANWEBV-HNNXBMFYSA-N 447.343 4.872 0 40 IJAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1cccc(C(F)(F)F)c1 13002850 LCNBLHLYMUXTMK-UHFFFAOYSA-N 444.906 4.616 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NC1CCCCC1 13141078 OHFWNUXXABGZKR-UHFFFAOYSA-N 438.572 4.868 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019529 IUSJKICFEITXTE-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14399614 XBJUYTRIYRZNPP-GOSISDBHSA-N 444.597 4.565 0 40 IJAB CC[C@@H](C)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)c(O)c1 16610490 RAOQXHJZRDLDRR-GFCCVEGCSA-N 437.359 4.560 0 40 IJAB CC[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C)C(=O)Nc1cc(C)on1 16811377 XFASMRWHUMTWJY-KRWDZBQOSA-N 448.976 4.902 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)c2ccncc2)cc1 16847776 DATWWGNWDFKDLQ-UHFFFAOYSA-N 449.557 4.588 0 40 IJAB O=C(c1ccc(Cl)cc1Cl)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 17094262 IJCNDYNANRBMQP-UHFFFAOYSA-N 425.184 4.651 0 40 IJAB CCOc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(OC)cc4)cc23)cc1 17307861 RZKDOZGUXHOCDD-UHFFFAOYSA-N 434.521 4.534 0 40 IJAB Cc1ccccc1C(=O)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19236770 ZOLBAFANECPHEO-JOCHJYFZSA-N 435.531 4.929 0 40 IJAB CCc1ccccc1Nc1nc([C@H]2CCCN(C(=O)c3cnn(C)c3C)C2)c2sccn12 19523112 BAVLUZYXCVLXCX-SFHVURJKSA-N 448.596 4.764 0 40 IJAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1cccc(OCc2ccccc2)c1 19643892 FTYCMOXBXUCMFG-UHFFFAOYSA-N 445.588 4.988 0 40 IJAB Cc1nc([C@@H]2CCCCN2Cc2cnn(C)c2C)nc2c1CCCN2Cc1ccccc1 19706136 XCJWQCVBMBPFMZ-DEOSSOPVSA-N 430.600 4.507 0 40 IJAB CN(Cc1ccccc1)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20057425 CPQYOTGHBFFKOD-UHFFFAOYSA-N 445.592 4.591 0 40 IJAB Cc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)cc1 32101137 WBAQJCLSCLOBDC-SFHVURJKSA-N 447.240 4.568 0 40 IJAB COc1ccc(CNC(=O)c2ccccc2OCc2nc(-c3ccc(C)cc3)no2)cc1 32579130 WUWYZGJOCWARPN-UHFFFAOYSA-N 429.476 4.563 0 40 IJAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1C=Cc3ccccc3[C@@H]21 34687443 UJXHMWBWBXEYSW-LRSLUSHPSA-N 448.950 4.779 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 35897945 UJVSYIOZERQANX-NEPXVJNWSA-N 439.533 4.752 0 40 IJAB c1cc(-c2noc(CN3CCN(Cc4csc(C5CCCCC5)n4)CC3)n2)cs1 40105826 XRFRGESEKDBFIE-UHFFFAOYSA-N 429.615 4.620 0 40 IJAB COc1ccc(CCCNC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 44907057 WSUOWYSWOPSSQW-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2sc(Nc3ccc(F)cn3)nc2C)CC1 49006120 QMYLHNFEBGTYFU-UHFFFAOYSA-N 445.951 4.653 0 40 IJAB CCc1ccc([C@H](NCC(=O)Nc2ccc(N3CCCC3=O)cc2)c2cccs2)cc1 57273666 SQFREBBSYVZQAQ-VWLOTQADSA-N 433.577 4.755 0 40 IJAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3ccc(C(F)(F)F)cc3)oc12 67294002 DKPMHUQZSQXCKY-LBYPAGOHSA-N 446.425 4.601 0 40 IJAB CCCCOc1ccccc1-c1cc(C(=O)NCc2ccc(Br)cc2)[nH]n1 72331595 NHANSYDDWJFVIV-UHFFFAOYSA-N 428.330 4.948 0 40 IJAB CC(=O)N1CC[C@H](c2c(C(=O)N(C)CCOc3ccc(F)cc3)sc3ccccc23)C1 72352612 FRBHZXKLMLJKQT-KRWDZBQOSA-N 440.540 4.527 0 40 IJAB Cc1nc(Nc2cccc([C@@H]3CCCN3C(=O)COc3ccc(F)cc3F)n2)sc1C 72375519 KYUUENJYTOVCQP-SFHVURJKSA-N 444.507 4.919 0 40 IJAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccccn1)c1ccc(Br)cc1 84594772 WFSCYQVOKADRRA-UHFFFAOYSA-N 435.277 4.798 0 40 IJAB COc1ccc([C@H](CC(=O)NCc2ccc(C)o2)c2c[nH]c3cccc(OC)c23)cc1OC 85876161 ALEGXWGNSXWWEI-IBGZPJMESA-N 448.519 4.934 0 40 IJAB biogenic CC(C)c1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 98211496 HSZIIHPOJNOWAQ-UHFFFAOYSA-N 430.464 4.696 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)Oc3ccccc3F)CC2)n1 100728319 LEWDDXROUPWMDI-HFSMHLIXSA-N 448.542 4.844 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)N1[C@@H](C)CCC[C@H]1C 103298787 VAGBWCOECHETHL-OTWHNJEPSA-N 435.593 4.715 0 40 IJAB C[C@H](NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCCO2 222656494 JAKGMNLQPZPHFG-IBGZPJMESA-N 428.532 4.507 0 40 IJAB CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)sc2c1CCCC2 223714777 KZULNYCOBCQNQY-UHFFFAOYSA-N 449.594 4.708 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 224226222 MOFVAAZXZMDREQ-RUZDIDTESA-N 436.596 4.857 0 40 IJAB O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224537580 SMUFPXWKIAZAHH-UHFFFAOYSA-N 430.526 4.747 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224579354 ZRQTWURDGXYTOS-XMMPIXPASA-N 438.612 4.869 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 225040671 RGIUGKWSDRGBFO-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225586473 DPNCTVQUHBPFKD-IBGZPJMESA-N 426.576 4.998 0 40 IJAB CCOc1cc(NC(=O)C[C@@H](CC(=O)O)c2ccc(OC)cc2)cc(C(F)(F)F)c1 226752361 MVEVRFZNRKEOGV-AWEZNQCLSA-N 425.403 4.700 0 40 IJAB Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)C(c3ccccc3)c3ccccc3)C2)n1 257215785 CRQNNCZVQJYNEP-MHZLTWQESA-N 428.580 4.563 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1 257262739 LMQOQCBKFYPNOZ-HXUWFJFHSA-N 445.538 4.802 0 40 IJAB CCc1ccccc1N1C[C@@H](C(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 408649684 YZTQEKMFRHXUFT-AWEZNQCLSA-N 435.749 4.965 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409071460 RLWDOXCFZYDKJJ-JNNKLVPLSA-N 426.277 4.851 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409185298 WDLVADYBDMEWJT-UHFFFAOYSA-N 438.593 4.559 0 40 IJAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3cccc(Br)c3)C2=O)c1 409231918 NCGRQFXEPUMUCO-DEDYPNTBSA-N 436.309 4.641 0 40 IJAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(CO[C@H]4CCC[C@@H](C)C4)c3)CC2=O)cc1 1125571699 QAQUWKMRGRJBHO-FPGHNAPASA-N 436.552 4.782 0 40 IJAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(C)c1 628361 DSEVZSULCYAXHN-UHFFFAOYSA-N 444.578 4.522 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 886923 APRWYQKYLOWQNS-UHFFFAOYSA-N 443.532 4.571 0 40 IJAB CCOC(=O)[C@H](CC)n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O 958881 NBMSYGMSSGZLBU-AWEZNQCLSA-N 435.343 4.710 0 40 IJAB Clc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)cc1 2796723 WGEKWCYDQUEAGA-UHFFFAOYSA-N 442.866 4.956 0 40 IJAB O=C(NCc1ccccc1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 3213340 XMPMMYWAVVXWPE-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1cccs1 6147251 PTVXLZULOLFDBD-UHFFFAOYSA-N 441.559 4.925 0 40 IJAB O=C(NC(=S)Nc1nc2ccccc2s1)c1cc(Br)ccc1Cl 9013959 XNIXYOHBIWYYOX-UHFFFAOYSA-N 426.748 4.839 0 40 IJAB COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(C)ccc21 9076837 DTADWXIEVWDHPN-XDOYNYLZSA-N 430.938 4.793 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ccc(N2CCCCCC2)cc1 9207425 UBQJFNTWAIVVEZ-UHFFFAOYSA-N 426.517 4.987 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cc(C)ccc1C)S2 9239426 AHEJWHYLTVOSON-WOJBJXKFSA-N 441.988 4.899 0 40 IJAB Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9292014 VOJIKKIHFNFQCI-XZOQPEGZSA-N 427.895 4.848 0 40 IJAB CCCCn1nnnc1CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9468911 GZHUXNZPGURLCM-UHFFFAOYSA-N 439.976 4.590 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@H](C)c3cccc(Cl)c3)c(=O)c12 9549754 VWLODXAVBMZPTA-OAHLLOKOSA-N 437.952 4.964 0 40 IJAB O=C(CSc1nnnn1C1CCCC1)N1c2ccccc2SC[C@H]1c1ccccc1 9637119 SKAGXEXYPXKAMD-IBGZPJMESA-N 437.594 4.761 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)NC1CCCCC1 9729215 SJBVVJCOUULNIX-UHFFFAOYSA-N 437.949 4.604 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1 9744158 OTJAKPMUXGHTNP-UHFFFAOYSA-N 449.945 4.575 0 40 IJAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc2c(c1)CCCC2 9884054 WXAWGCPGKDJTAM-QGZVFWFLSA-N 448.592 4.521 0 40 IJAB O=C(CSc1ccc2ccccc2n1)Nc1ccccc1C(=O)NCc1ccccc1 9952084 UFKBADNZJBZVAV-UHFFFAOYSA-N 427.529 4.896 0 40 IJAB COc1ccc(N(CCCC(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1Cl 10433871 LKZDWWNEYLSFIE-UHFFFAOYSA-N 438.977 4.657 0 40 IJAB S=C1N[C@]2(CCS1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12 11859527 ZUFRAGCJQDPYPI-APWZRJJASA-N 446.395 4.658 0 40 IJAB COc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCN4C(=O)C3CC3)cs2)c1 12237293 KDSIKGNZFBWLFR-UHFFFAOYSA-N 433.533 4.760 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1 12499809 UGMLUTXSMRSHIA-UHFFFAOYSA-N 440.521 4.827 0 40 IJAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccnc1N1CCCC1 12681984 GCCMYOJBBRUIPY-UHFFFAOYSA-N 441.510 4.604 0 40 IJAB CCc1ccccc1NC(=O)CN(C)C(=O)c1c(-c2c(F)cccc2Cl)noc1C 12792134 LHKVQEVGBNAJBN-UHFFFAOYSA-N 429.879 4.716 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1cccc2c1CCC[C@@H]2O)c1ccccc1 12864754 TXYUJDMZYNGSJQ-UUOWRZLLSA-N 444.531 4.565 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N(Cc1ccccc1)Cc1ccco1 12974422 XMNUWFCZLZQKIO-UHFFFAOYSA-N 445.548 4.589 0 40 IJAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13026999 YLMYBKZEVJAYFL-XMMPIXPASA-N 445.519 4.685 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2c(-c3ccccc3)noc2C)cs1 13057829 RRUHPPAXKJLUCL-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1 13151066 AMADNUBITQKJDT-RUZDIDTESA-N 442.563 4.876 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1 13687317 ZQURNIWRKIVDTI-UHFFFAOYSA-N 438.549 4.548 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)Oc1ccccc1Cl 13870804 FIORRADPUOOOGM-CYBMUJFWSA-N 434.924 4.961 0 40 IJAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCC(c1ccccc1)c1ccccc1 14140572 ZICDZZXXEDIYEO-HXUWFJFHSA-N 425.536 4.802 0 40 IJAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1cccc(N2CCCC2=O)c1 15176387 KAQLTRBKZPHEKN-BUHFOSPRSA-N 449.514 4.713 0 40 IJAB O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1cccc(Br)c1 16386165 DLGKZTYREYAGBK-UHFFFAOYSA-N 426.748 4.839 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19373205 ZQGOTYNXCCPQQR-VXKWHMMOSA-N 429.524 4.515 0 40 IJAB CC1(C)Oc2ccc(NC(=O)c3cc(C4CCN(C5CCCCC5)CC4)no3)cc2O1 19461764 QLNUCMNJFXWPAF-UHFFFAOYSA-N 425.529 4.946 0 40 IJAB CCN(CC)[C@H]1C[C@@H](c2ccc(NC(=O)c3cn4cccnc4n3)cc2)O[C@@H](C(C)C)C1 19711866 KWTHYYFHJQDKMC-MZYLBHOOSA-N 435.572 4.568 0 40 IJAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 20035431 FFYKZYXXCNYUTO-UHFFFAOYSA-N 427.547 4.707 0 40 IJAB C[C@@H](NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccc(F)cc1F 21462511 GGWLQBIZUPJXRZ-CQSZACIVSA-N 436.414 4.807 0 40 IJAB COc1ccc(CN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)C2CC2)cc1 21840562 UFCVYYCPIXQJSO-UHFFFAOYSA-N 426.314 4.653 0 40 IJAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccccc3F)N2C1=O 21936181 OLGBDXNXSOGKNQ-RBUKOAKNSA-N 438.528 4.735 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2sc3c(c2c1=O)CCC3 23557969 IUEPTXJSZOIEFQ-UHFFFAOYSA-N 431.558 4.535 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3cccc(C)c3)C(C(=O)OC(C)C)=C2C)cc1OC 24834279 MKUOHIYVKUOKKJ-JOCHJYFZSA-N 440.565 4.674 0 40 IJAB O=C(c1ccccc1NS(=O)(=O)Cc1c(Cl)cccc1Cl)N1CCCCC1 26111035 KAPTZKWYLFVXOZ-UHFFFAOYSA-N 427.353 4.561 0 40 IJAB CCOc1cc2c(cc1NC(=O)CCn1c(-c3ccc(C)cc3)n[nH]c1=S)O[C@@H](C)C2 29129468 KFWPAEGFCODWRT-HNNXBMFYSA-N 438.553 4.667 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1OC(F)F 29326509 PTFHROSDLZHQDY-UHFFFAOYSA-N 442.665 4.513 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 30754823 ZYWARKHQQXHNQN-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1nc2ccccc2c(=O)n1CCC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 31968890 JXQASNNKTMLGCG-DEOSSOPVSA-N 431.923 4.654 0 40 IJAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 32964077 WKDASOROLNAAOL-KRWDZBQOSA-N 433.552 4.792 0 40 IJAB CCN1C/C(=C/c2ccc(OC(F)F)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1 33470900 RLQIXOAZONRNIM-GDNBJRDFSA-N 440.446 4.919 0 40 IJAB COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)cc3Cl)n2)c1 33602535 GDQMBFZEYOXTDQ-UHFFFAOYSA-N 439.324 4.527 0 40 IJAB CCc1c(C)sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)c1C(=O)NC1CCCCC1 35897762 GXXZHGMRFZNRPE-OHQAAIJDSA-N 444.597 4.533 0 40 IJAB CC(C)c1nc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2)no1 44095115 UJMCFANBKFTRGZ-UHFFFAOYSA-N 446.338 4.524 0 40 IJAB COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)CCc1cccc(Cl)c1Cl)C3 48231226 UYXHPTXHFCLFMR-UHFFFAOYSA-N 431.319 4.779 0 40 IJAB CC(C)n1ncc2c(C(=O)N(C3CC3)[C@H](C)C3CC3)cc(-c3ccc4c(c3)OCCO4)nc21 48311999 WPATWKHJPHYNLI-MRXNPFEDSA-N 446.551 4.854 0 40 IJAB O=c1ccn(-c2cccc(F)c2)nc1-c1nc(-c2ccccc2OCc2ccccc2)no1 49006389 JJWVYEVEXGYHIY-UHFFFAOYSA-N 440.434 4.668 0 40 IJAB Cc1c(Br)cc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1Br 57326848 PXPVEPBLPAKCRU-UHFFFAOYSA-N 434.091 4.909 0 40 IJAB CCC(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccc(Cl)cc3)sc2c1 59489687 DDKXPTIPQJUMBF-UHFFFAOYSA-N 449.985 4.586 0 40 IJAB CCc1cccc2c(C(C)=O)cn(CC(=O)N[C@@H](CC)c3ccc4c(c3)OCCCO4)c12 64987087 ZMJYWFKQXGRKEX-QFIPXVFZSA-N 434.536 4.835 0 40 IJAB Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 65512520 GJPUVIKJDSUTGT-IBGZPJMESA-N 427.522 4.598 0 40 IJAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCC2)Nc1cccc(C(F)(F)F)c1 71327938 PFXPPWRWDXZPQR-UHFFFAOYSA-N 429.442 4.636 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359715 ICXZGPQRVXCMMU-HNNXBMFYSA-N 432.471 4.947 0 40 IJAB COc1cc(NC(=O)c2cc(Cl)c3cccc(Br)c3n2)ccc1NC(C)=O 78965368 JAQIDJRTLQCFEB-UHFFFAOYSA-N 448.704 4.870 0 40 IJAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)CCC2 95950272 KBHBPOSLNAYQPA-VKAVYKQESA-N 445.475 4.555 0 40 IJAB CC(C)n1c2ccccc2c2c1cc(C(=O)NCc1ccc(F)c(F)c1)n2C(=O)N(C)C 96037363 VRVLWWQUDBKWQP-UHFFFAOYSA-N 438.478 4.915 0 40 IJAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(C(C)C)cc2)CC1 107882318 LIBHEQXEMQRBJL-UHFFFAOYSA-N 443.975 4.540 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1 108949199 QUAWVHJJYGKCAX-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1C 216029833 CJGSYQUAQXLBJE-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220433420 YRYGXZMMNOZZFO-ZDUSSCGKSA-N 429.369 4.657 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 222408945 ONMGTTKVSBBIMJ-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 222559329 JQMNRCJXRPLRJM-AOMKIAJQSA-N 448.966 4.752 0 40 IJAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 222598879 QKCPSXSEOZZZHO-FQEVSTJZSA-N 436.577 4.630 0 40 IJAB CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 222797083 LUFCAENPPUAXPY-OALUTQOASA-N 427.371 4.627 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223237752 ZEDXFEPLGWZYDB-KSFYIVLOSA-N 449.016 4.559 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223684114 VMKFYRRRPRADBX-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 224269032 WGIFRCZVROHSHM-VWLOTQADSA-N 436.596 4.857 0 40 IJAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1cc(C)cc(C)c1 224536840 KFKVVMSYUXJHCH-UHFFFAOYSA-N 433.504 4.940 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 224673353 JRIIERQZGVSQFJ-GOSISDBHSA-N 428.573 4.535 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224734885 JWTPUVKCAVDMON-UHFFFAOYSA-N 437.433 4.871 0 40 IJAB O=C(NCCSCc1ccc(Cl)cc1)c1cccc(I)c1 224961093 GQYVAWZZBZNSPU-UHFFFAOYSA-N 431.726 4.608 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225535866 RHBBVIAFVOAVAK-GOSISDBHSA-N 433.017 4.824 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1CC[C@@H](Oc2ccc(Br)cn2)C1 238838198 HFJPEKPLSODXLD-HXUWFJFHSA-N 437.337 4.656 0 40 IJAB C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(C(F)(F)F)cc2)C1 257214863 CNTKNEIVQRWWDD-DYXWJJEUSA-N 425.422 4.695 0 40 IJAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1 257235604 GYOOSEGSRPIWKV-JBRSBNLGSA-N 443.515 4.900 0 40 IJAB NC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)c2cc3ccccc3o2)CC1 257275944 NRQCBJSEDCKJRN-SHTZXODSSA-N 433.533 4.845 0 40 IJAB c1cnc(Oc2cccc(CN3CCOC[C@H](Cc4cncc5ccccc45)C3)c2)nc1 257313074 UQXXRWHOLGVZQG-OAQYLSRUSA-N 426.520 4.508 0 40 IJAB CCc1ccccc1NC(=O)CN1CCC(c2cccc(Nc3ccc(F)cn3)n2)CC1 257337514 YTBPWIAYQAVPMM-UHFFFAOYSA-N 433.531 4.740 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccc(C)cc1)S(C)(=O)=O 260915125 CPWZWASXOPKLDV-RPWUZVMVSA-N 442.625 4.686 0 40 IJAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409194759 QPNNCZOASFQMID-GIDUJCDVSA-N 441.698 4.757 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1C 409270583 QZHHBBKGOFUVBE-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1cc(C)n(-c2ccc(CNC(=O)[C@@H]3CCN(c4ccccc4)C3)c(C(F)(F)F)c2)n1 1528460721 JXZLDAVDZBVCAJ-LJQANCHMSA-N 442.485 4.651 0 40 IJAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1 780540 RNVWCYNOEWJPIV-SIBVEZHUSA-N 430.573 4.994 0 40 IJAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 812981 PCBVQMWADVZSRJ-UHFFFAOYSA-N 448.523 4.737 0 40 IJAB CCOC(=O)c1ccccc1NCn1nc(-c2ccccc2Br)oc1=S 819697 BETUELYJBQQTLR-UHFFFAOYSA-N 434.315 4.881 0 40 IJAB O=C(c1ccc(Br)cc1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1349255 LOLQTUQUGYPKDJ-UHFFFAOYSA-N 446.345 4.674 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2250817 OPIFFYDAEPHBBN-RPWUZVMVSA-N 426.451 4.639 0 40 IJAB COc1ccc(Cn2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2291896 OLTFCDCTVIOCOW-UHFFFAOYSA-N 437.503 4.784 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)N1CCc2ccccc21 2622773 WGOMQZZJLDQFQR-UHFFFAOYSA-N 430.508 4.755 0 40 IJAB Cc1cc(C)c(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)c(C)c1 2697088 ZAWMRUFUSXUVSJ-FQEVSTJZSA-N 436.577 4.547 0 40 IJAB O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Cl)c(C(F)(F)F)c1 3316802 JNYKLGVBPLWEEA-UHFFFAOYSA-N 426.572 4.510 0 40 IJAB COc1cc([C@@H]2NCCc3c2[nH]c2ccccc32)ccc1OCC(=O)Nc1ccccc1F 3400076 ZZXCVBQCDGQQLE-VWLOTQADSA-N 445.494 4.568 0 40 IJAB COCCn1c(SCc2ccc(Br)cc2)nc2cc(Cl)ccc2c1=O 3494111 UWTNICGKMQYJNZ-UHFFFAOYSA-N 439.762 4.751 0 40 IJAB CCc1ccc(NC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)cc1 8267344 HJBPHQNDLHFJIW-UHFFFAOYSA-N 425.532 4.773 0 40 IJAB Cc1cccc(-c2nc3c4ccccc4nc(N4CCN(c5ccc(F)cc5)CC4)n3n2)c1 8604755 ONLMZKCWOYTRDU-UHFFFAOYSA-N 438.510 4.719 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1 8734881 CLUQSPIEZXPLML-QGZVFWFLSA-N 435.907 4.741 0 40 IJAB Cc1c(C(=O)N2CCCc3ccccc32)nnn1-c1ccc2noc(-c3ccccc3)c2c1 8844365 RQJUZZFGAUWPTN-UHFFFAOYSA-N 435.487 4.977 0 40 IJAB CSc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 8845425 DDGSOTINRGBSAC-HSZRJFAPSA-N 428.517 4.645 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 8939481 PZUOKHHPDUGRRY-IBGZPJMESA-N 428.558 4.689 0 40 IJAB OCCn1c(-c2ccccc2)c(-c2ccccc2)c2c1ncn1nc(Cc3ccccc3)nc21 9042947 WCWFBPZTBIZYSA-UHFFFAOYSA-N 445.526 4.996 0 40 IJAB COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1 9111667 VNZXNNDQTUGVJM-QHCPKHFHSA-N 438.911 4.872 0 40 IJAB CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)c1ccc(F)cc1 9328969 MOEJNFQGPFFNGC-UHFFFAOYSA-N 446.935 4.637 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1nc(-c2cccnc2)no1 9388912 GWNSHMQOMOWXPT-INIZCTEOSA-N 441.520 4.687 0 40 IJAB Cc1c(Cl)cnc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1Cl 9476807 ACTFKRAJYPKIHY-UHFFFAOYSA-N 434.352 4.886 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(C)c2)n2nc(-c3ccccc3C)nc2N1 9638002 WDDMLKBXBBQOPZ-HSZRJFAPSA-N 436.519 4.885 0 40 IJAB Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccccc2)c2cccs2)c(C)c1 9789375 AYTQLLCZMBXAHU-QFIPXVFZSA-N 434.590 4.944 0 40 IJAB Cc1ccc2nc(Nc3nc(CSc4nc5ccccc5o4)cc(=O)[nH]3)nc(C)c2c1 10325291 HSOGPYDHHDFEHQ-UHFFFAOYSA-N 430.493 4.507 0 40 IJAB COc1cc(OC)c(C2=CCN([C@H](C)c3nnc(-c4cccs4)o3)CC2)c(OC)c1 11063554 HMISCWSTUPYLDE-CQSZACIVSA-N 427.526 4.674 0 40 IJAB CNC(=O)c1ccccc1NC(=O)CCc1c(-c2ccc(OC)cc2)[nH]c2ccc(F)cc12 11985894 NSSHBQRPXUVBIB-UHFFFAOYSA-N 445.494 4.914 0 40 IJAB CC[C@@H]1Oc2ccc(C(=O)c3ccco3)cc2N(Cc2cc3c(cc2Cl)OCO3)C1=O 12241995 RZYGARBVZBGVDO-KRWDZBQOSA-N 439.851 4.597 0 40 IJAB O=C(/C=C/c1ccc(I)o1)N[C@@H](c1ccccc1)c1cccs1 12264953 VFAQKGVNNYISCH-CKDFRHGISA-N 435.286 4.865 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2nc3c(s2)CCCC3)[C@@H]1c1ccc(OC)cc1 12691051 JYPQBPJZLVTEED-GCJKJVERSA-N 441.597 4.749 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1 13129177 JOAADFCIUILUMQ-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)Nc4nnc(C5CC5)s4)cc3)ccc12 13135089 BPTHENFQKJMFMJ-UHFFFAOYSA-N 433.489 4.662 0 40 IJAB O=C1C[C@@H](c2ccc(OCCc3ccccc3)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 13593276 FGMYBOJRKKMEST-QFIPXVFZSA-N 437.499 4.533 0 40 IJAB CCCCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2ccccc2c1=O 14093131 FZSZDGROEHVULX-HOTGVXAUSA-N 427.545 4.694 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)COc2ccc3ccccc3c2Br)c1 14275392 KOWPIKAEOGQNAE-AWEZNQCLSA-N 444.325 4.876 0 40 IJAB CCCCOc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2OC)cc1 14291314 QZHOBCDSJRWGOJ-UHFFFAOYSA-N 437.525 4.601 0 40 IJAB Cc1ccccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 14359878 GWJDSUMYLGMOGX-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccc(C)cc2)c2ccccc21 15680818 DYHGMAPIJRACOA-UHFFFAOYSA-N 448.544 4.571 0 40 IJAB O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(c2ccccc2)CC1 17096235 LZNXLMYFOLQRCH-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB O=C(OCC1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1 18141595 ZOCRWZUZPJLZHJ-AWEZNQCLSA-N 448.228 4.821 0 40 IJAB Cc1c(CCNC(=O)c2sc3ccccc3c2[C@@H]2CN(C)CCO2)c2ccccc2n1C 19696736 DSYKAKBCLHBGOF-QFIPXVFZSA-N 447.604 4.677 0 40 IJAB CN(C)C(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)C2(c3ccccc3)CCCC2)C1 19701963 SPFGAFSBXZAMCI-SFHVURJKSA-N 447.604 4.826 0 40 IJAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)CCc4ccc(C)cc4)n3)cc21 19820310 JTHBQCMCYSCMRG-UHFFFAOYSA-N 435.549 4.825 0 40 IJAB Cc1ccc(S(=O)(=O)Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1 19926616 RNVBOADLYUEOBZ-UHFFFAOYSA-N 430.938 4.587 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(F)c(NC(=O)C3CC3)c2)cc1 23054516 JOJWUCCLFQRNEO-UHFFFAOYSA-N 437.471 4.539 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)cc3)n2)cc1 32578699 GALYUYAJAFZIPI-UHFFFAOYSA-N 443.459 4.632 0 40 IJAB C[C@@H](NC(=O)CSc1nc(-c2ccco2)nc2ccccc12)c1ccc2c(c1)OCCO2 32868682 AHRKLPHUTKKEQQ-OAHLLOKOSA-N 447.516 4.631 0 40 IJAB O=C(COc1ccccc1Cl)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 33621363 BYLXIOGZQSINGV-UHFFFAOYSA-N 441.270 4.812 0 40 IJAB Cc1c(C(=O)Nc2ccc(I)cc2Cl)oc2c1C(=O)CCC2 40134084 QZAVWTCOVHPJMU-UHFFFAOYSA-N 429.641 4.617 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccccc4C)CC3)ncn2)cc1 49401937 CGIBNFSIWUFZNV-UHFFFAOYSA-N 430.552 4.673 0 40 IJAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 57487542 QPEVBIGYOHLOHR-UHFFFAOYSA-N 439.537 4.880 0 40 IJAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)c1 57492557 MSFBYLXZXMXYRG-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB CC1(C)Oc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)cc2O1 65478400 LTGCKPWEPFQPBP-INIZCTEOSA-N 435.307 4.744 0 40 IJAB Cc1cc(-c2cncnc2)cc([C@H]2CCCN(C(=O)c3ccc4[nH]c(C(C)C)nc4c3)C2)n1 72353767 RXIGJTNCRLHAHA-IBGZPJMESA-N 440.551 4.867 0 40 IJAB c1ccc(CN2CCN(c3ncnc4sc([C@H]5COc6ccccc6O5)cc34)CC2)cc1 96474893 HYGRKLLWICTHAF-JOCHJYFZSA-N 444.560 4.526 0 40 IJAB Cc1ccc(-c2csc(/C=C3/SCC(=O)N3CC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)cc1 96833435 MQYQSXHZQVTKEY-FKDRWTFESA-N 441.622 4.782 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 101096363 VVVMRLYSMZETSR-VABKMULXSA-N 448.906 4.790 0 40 IJAB O=C1[C@H]2C(/C=C/c3ccccc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102652310 JZODCCJOWSBIEW-VHBXTXGGSA-N 427.891 4.788 0 40 IJAB C[C@H]1CCCC[C@H]1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 103206721 OAVJZXPNCAJNDB-SSSVDGOBSA-N 433.980 4.658 0 40 IJAB O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 105346612 QNWDUSMUDZYWSX-ICLZECGLSA-N 426.541 4.505 0 40 IJAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223362432 YSGPNOMERYEOKZ-FCHUYYIVSA-N 445.500 4.806 0 40 IJAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223546758 JIHRJQSVHFFVQP-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB COc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)c(Cl)c1Cl 223598797 ZTVKQUBFFBBXOE-UHFFFAOYSA-N 426.321 4.513 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1C 223854120 RLHFXMLYRVQXDR-IBGZPJMESA-N 426.988 4.975 0 40 IJAB C[C@@H](NC(=O)CSCc1ccc(Cl)cc1Cl)c1ccc(S(C)(=O)=O)cc1 223887306 IYDXFGXITVXMRN-GFCCVEGCSA-N 432.394 4.508 0 40 IJAB Cc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224195309 NWCGAYKPQQIUGI-HXUWFJFHSA-N 445.003 4.997 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 224307273 KBDVWJVDHLRRIY-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 224393258 ZNGRBEPKQRIABX-XMMPIXPASA-N 440.559 4.688 0 40 IJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559596 ZCRZGCHPLPXFSQ-OAQYLSRUSA-N 446.475 4.562 0 40 IJAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1C 225041225 HWRWVKRVRHNTOV-DNQXCXABSA-N 433.625 4.995 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 225048902 KLEGIVUFURYWHH-LEWJYISDSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 225048941 KLEGIVUFURYWHH-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 225206453 KIOXUTVZUNDSQO-PKOBYXMFSA-N 430.976 4.668 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1C 225589427 LHRGPFHSMFWEID-GOSISDBHSA-N 432.967 4.892 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225649560 BILYYYUFYMIQDF-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225700125 DDUKNXRGEQMTEP-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB CC[C@@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(OC)c(OC)c1 225721165 KZGUUQSQSXXNBF-HXUWFJFHSA-N 441.597 4.768 0 40 IJAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CCN(c2ccccc2)CC1 225832819 FOCFYIMQNVCPSP-UHFFFAOYSA-N 438.531 4.685 0 40 IJAB COc1ccccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257218382 DCXZSSRMRSSNHP-SFHVURJKSA-N 440.927 4.712 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O 260926364 IRHIUWCLGXHKTI-QGZVFWFLSA-N 449.016 4.561 0 40 IJAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)C(=O)c1ccc(Cl)cc1 408662254 XNXMZEOZOKUXMH-WCQYABFASA-N 440.710 4.814 0 40 IJAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)c1ccccc1 408750131 KQLQKLONARCXTP-VUEDXXQZSA-N 446.553 4.583 0 40 IJAB CCCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 409243324 XPAGPGJDEWUGAE-UDWIEESQSA-N 437.496 4.865 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1F 409249818 OZDWHVZYUVKMGO-LPYMAVHISA-N 446.478 4.815 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cn(C)c3ccccc23)C1=O 409356223 FUXGNVJGWJBGTI-DJKKODMXSA-N 439.924 4.815 0 40 IJAB Cc1ccccc1[C@@H]1CCN(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)C1 508288684 MYZRAAGKIIQSNJ-HSZRJFAPSA-N 427.548 4.989 0 40 IJAB COc1cc(C)c(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)cc1C 585166469 OVZOZFKHOAXUPX-UHFFFAOYSA-N 443.591 4.684 0 40 IJAB O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1cccc(I)c1 683058 PRAWLFWKWZAUGZ-UHFFFAOYSA-N 427.241 4.775 0 40 IJAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C 878172 PNYFAVROAFXIIF-UHFFFAOYSA-N 429.977 4.737 0 40 IJAB COc1cccc(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nnc2-c2ccco2)c1 1329476 LCMGIPSOZKZFJB-INIZCTEOSA-N 446.532 4.606 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1 1357020 CGAJBCCYRMXBFF-NRFANRHFSA-N 438.528 4.514 0 40 IJAB CCCCCCNC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 2273879 SOUZXTJRERQJEH-UHFFFAOYSA-N 431.540 4.534 0 40 IJAB CCC(CC)COC(=O)c1c(N)n(-c2ccc3c(c2)OCCO3)c2nc3ccccc3nc12 2378261 JVEOZWCPDUPVFR-UHFFFAOYSA-N 446.507 4.520 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3216745 WQKYNMFHQOXFHF-UHFFFAOYSA-N 432.284 4.623 0 40 IJAB CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 3320436 NQUHDKVMAUHVBN-KRWDZBQOSA-N 445.592 4.980 0 40 IJAB COc1ccc([C@@H](O)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC 4312879 OLGXYPQVXGQYNC-YUDQIZAISA-N 433.485 4.714 0 40 IJAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OC)c4)ccc3O)nc2c1 9064918 FVNUXZTZSOBELN-UHFFFAOYSA-N 447.516 4.898 0 40 IJAB Cc1nc2[nH]c(SCC(=O)Nc3cccc4ccccc34)nc2cc1Br 9108644 DWOMOTNQYLQXSA-UHFFFAOYSA-N 427.327 4.913 0 40 IJAB CCCCOC(=O)[C@H](CCCC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9202467 OQPAMSKMUVBUBD-YEVRIAJKSA-N 445.559 4.781 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)cc1C)S2 9295001 HCXMVDPJIXBZPQ-VQTJNVASSA-N 441.988 4.899 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1ccccc1C)C[S@@](=O)C2 9413381 CFIHHBYVULPQQY-JGCGQSQUSA-N 445.544 4.747 0 40 IJAB COC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CCCCCC2 9496750 NLEZFKDGFGLRFT-UHFFFAOYSA-N 436.986 4.974 0 40 IJAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)N[C@@H](c1ccc(F)cc1)c1cccs1 9731308 MSVIWZQOICAUBV-KRWDZBQOSA-N 432.933 4.810 0 40 IJAB CCc1ccc2nc(Nc3nc(CSc4nc5ccccc5o4)cc(=O)[nH]3)nc(C)c2c1 9938995 VYTQCXXMEHGGEL-UHFFFAOYSA-N 444.520 4.761 0 40 IJAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)cc21 9952093 LGWBBPDBYAKTHG-NEPJUHHUSA-N 439.562 4.954 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128618 WHFMXDMGYYEPJM-FQEVSTJZSA-N 449.359 4.522 0 40 IJAB C[C@@H]1Cc2nc(SCC(=O)c3ccc(Cl)cc3)n(Cc3ccccc3)c(=O)c2S1 11726642 YIQGLYJTCYJFNI-CQSZACIVSA-N 442.993 4.957 0 40 IJAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2OC)cc1 11758394 KNIJQCXILAEZCK-UHFFFAOYSA-N 446.459 4.720 0 40 IJAB CCCC(=O)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCS(=O)(=O)C1 11914958 WHSMQBSOEALKBV-AWEZNQCLSA-N 430.353 4.569 0 40 IJAB CCCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccco1 12323243 UUYAKLNJHNDUNC-UHFFFAOYSA-N 430.526 4.592 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 12508344 GRPLMOMSFIZZOL-UHFFFAOYSA-N 426.441 4.820 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccs1 12581389 KHFMPMRQGAYOOL-IBGZPJMESA-N 441.018 4.703 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2ccnc2)cc1 12773111 JXCXINXZNOJOJF-GFCCVEGCSA-N 429.851 4.584 0 40 IJAB CCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1ccccc1 12798086 JDOFQXIOGKRNKX-UHFFFAOYSA-N 428.941 4.832 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H](C)CCC(C)C)n2Cc2ccco2)c1 12803674 XEPQHLRFUUROGI-SFHVURJKSA-N 426.586 4.928 0 40 IJAB Cc1cc(C)cc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1 13039247 OLFXBMUCNOYWRD-UHFFFAOYSA-N 431.945 4.690 0 40 IJAB CC1CCN(Cc2nc(N3CCN(c4ccccc4)CC3)c3c4c(sc3n2)CCC4)CC1 13040410 SUFWYMFPKZBTMW-UHFFFAOYSA-N 447.652 4.739 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N(C(C)C)C(C)C)n12)CCCC3 13499908 DLCFZYKUMHKLCT-UHFFFAOYSA-N 431.631 4.518 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1OCC(F)(F)F 14127526 ZWZRNRRSQXKGCB-QGZVFWFLSA-N 428.838 4.674 0 40 IJAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1 16042521 KTIRBLVXQUYOFW-SHQCIBLASA-N 441.575 4.919 0 40 IJAB biogenic CN(C)c1ccc(-c2[nH]nc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc1 16186518 VBXBZIHUMKHKFW-UHFFFAOYSA-N 439.544 4.967 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3cccs3)no2)n1Cc1cccs1 17200756 AYVIFXHFYJQSPP-UHFFFAOYSA-N 438.559 4.910 0 40 IJAB Cc1cc2c(cc1Cl)[C@H](O)CC1(CCN(C[C@@H](O)c3cn(C)c4ccccc34)CC1)O2 19125717 JIISLOFLWBEPRP-DHIUTWEWSA-N 440.971 4.524 0 40 IJAB Cc1ccc(-c2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(Cl)c3)o2)s1 19217787 IMYYGTBZTJPPFO-AWEZNQCLSA-N 444.365 4.939 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1 19568705 XREYPBBYRDVUMT-OAHLLOKOSA-N 433.430 4.507 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CN(C(=O)CC2CCCCC2)CCO1 19697919 KOXJMETWSQSMRE-IBGZPJMESA-N 428.598 4.910 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1CN(Cc2ccc(Cl)c(F)c2)CCO1 19703200 VLIRXINDJCJUCK-SFHVURJKSA-N 447.963 4.801 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2Cl)CC1 21124273 MBFZBRXXBASYRG-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB Cn1cccc1[C@H](CNC(=O)COc1ccc(C(C)(C)C)cc1)N1CCc2ccccc2C1 21151799 YKZBPQTVEJVGLN-SANMLTNESA-N 445.607 4.617 0 40 IJAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1cc(-c2ccc3c(c2)OCCO3)on1 21786207 YPXHTJPGAIFRDN-UHFFFAOYSA-N 426.428 4.596 0 40 IJAB Cc1ccc(-c2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)cc1 21801650 FTQLPUREZAIZIL-UHFFFAOYSA-N 433.313 4.818 0 40 IJAB Cc1ccc(NC(=O)c2nnc(CN3CCN(Cc4ccc(C(C)C)cc4)CC3)s2)cc1 22931410 SUKJGACDVHZMAK-UHFFFAOYSA-N 449.624 4.540 0 40 IJAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1nc(C(C)(C)C)no1 24755873 QLFHIFWGSHIFHQ-OCCSQVGLSA-N 448.976 4.763 0 40 IJAB COc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1Cl 32116405 NWHNNFOXIJZZNF-UHFFFAOYSA-N 435.499 4.832 0 40 IJAB COc1cccc([C@H]2CCCN2C(=O)CSc2nncn2-c2ccc(C(C)C)cc2)c1 32752691 QLESXQWJASOROW-JOCHJYFZSA-N 436.581 4.855 0 40 IJAB O=C(NCCC1=CCCCC1)c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1 32952092 KJJJNKAFPKXUCJ-UHFFFAOYSA-N 445.548 4.668 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)cc1C 33784041 HVKISVYCHXEQFR-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccccc2Cl)cc1OC 34794563 ZMBBGCGQTJCRPE-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1cccc(C)c1 35292103 MPDCIEFPPUGGLA-UHFFFAOYSA-N 427.888 4.606 0 40 IJAB O=C([C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2)CC1 38836021 HZFKVNLRVRPBAJ-SFHVURJKSA-N 432.395 4.554 0 40 IJAB Cc1ccc(CN(C(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c2ccc3c(c2)OCCO3)s1 40090506 HTYQNOAYNRWDMP-JWTNVVGKSA-N 425.550 4.756 0 40 IJAB C[C@H]1CC[C@@H](C(N)=O)CN1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 40135317 WFTGMOCJRSNAQJ-DOTOQJQBSA-N 429.549 4.511 0 40 IJAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N(Cc1ccccn1)c1ccc(F)cc1 48300110 RSKNVOKTCZUVMK-UHFFFAOYSA-N 430.483 4.812 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c1C 57488381 BZNRFLDEMIPXLA-GASCZTMLSA-N 441.622 4.661 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)cc12 69591019 BWVWEUAZSNXFAY-UHFFFAOYSA-N 436.447 4.507 0 40 IJAB CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214628 RRNILFHRRJXTRO-HXUWFJFHSA-N 445.585 4.677 0 40 IJAB CC(C)c1ncc(CN2CC[C@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)cn1 72371731 WKECMUVHMWNMGN-SFHVURJKSA-N 425.964 4.588 0 40 IJAB COC(=O)c1nc(NC(=O)Cc2c(F)cccc2Cl)sc1CCc1ccccc1 72403166 NJZWXTMOJBZGBA-UHFFFAOYSA-N 432.904 4.689 0 40 IJAB C[C@H]1Sc2ccc(C(=O)N(CCN3CCCC3)Cc3ccc(Cl)cc3)cc2NC1=O 84678159 ZTRUCVWDXMJCQN-MRXNPFEDSA-N 444.000 4.511 0 40 IJAB CCOc1ccccc1-c1nn(C(C)(C)C)cc1C(=O)Nc1ccc(-c2ncn(C)n2)cc1 96011112 HJFZMLBIJIVIQA-UHFFFAOYSA-N 444.539 4.752 0 40 IJAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2nc3ccccc3[nH]2)C12CCCC2 96343883 MFBUWOJEGYIVTF-QHCPKHFHSA-N 430.552 4.532 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1Cl 101096631 NFGOCFNERZOQOP-UHFFFAOYSA-N 448.928 4.610 0 40 IJAB COc1ccc(CN2CC(O)=C(c3nc(-c4ccc(OC)c(OC)c4)cs3)C2=N)cc1 102730763 MMLFSQLTRXQXTL-UHFFFAOYSA-N 437.521 4.598 0 40 IJAB O=C1S/C(=C\c2ccc(I)o2)C(=O)N1Cc1ccccc1Cl 106685211 FECBUSZBTJBAGY-GHXNOFRVSA-N 445.665 4.774 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(OC(C)C)c1 219159347 MVTYSOZSWHHNRB-UHFFFAOYSA-N 436.533 4.597 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)cc1C 220008196 BFPVOCWKHPOIDB-QHCPKHFHSA-N 428.598 4.749 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(SC)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220732858 BIGDHAFURVMDJO-SFHVURJKSA-N 426.991 4.554 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 222606944 QUJYOIRCUQRMFR-ZJSXRUAMSA-N 438.612 4.755 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 223270171 GURBFFVLPXKILC-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 223354177 QVOBCFMFSACKHO-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223436803 DVSJPWXLYBXTHB-SANMLTNESA-N 446.566 4.843 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223754304 GSAFRFIDJKDIIS-FQEVSTJZSA-N 436.596 4.839 0 40 IJAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1Cl 223828642 PREHVLJDKBAPAF-UHFFFAOYSA-N 431.897 4.506 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224314625 BDKWPFAKXKTSDY-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(OC)cc1 225061285 OOGDSCQVLCUNQD-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 225642969 OTMYKZWELVKHSB-XMSQKQJNSA-N 430.589 4.948 0 40 IJAB Cc1cccnc1Nc1cncc([C@H]2CCCN2C(=O)CCc2nc3ccccc3s2)n1 257212643 CEIBUWIMVIMWRT-LJQANCHMSA-N 444.564 4.830 0 40 IJAB Cc1nonc1CN(C)C(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CN(C)C)CC1 257342641 ZPNMZJZQLWQCJC-QAQDUYKDSA-N 426.586 4.700 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 260561520 JMTFNQHGAKIMGZ-VWLOTQADSA-N 448.588 4.623 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)cc1 408592799 LTLFRFOTMWEPFF-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(CSCc3ccc(C)cc3)n2C)cc1 409362559 RJIWUDLJYYGERA-UHFFFAOYSA-N 442.610 4.686 0 40 IJAB Cc1cc(NC(=O)C(C)(C)c2csc(-c3cccs3)n2)ccc1N1CCN(C)CC1 1256587671 DQGXPDUHRJGQQX-UHFFFAOYSA-N 440.638 4.848 0 40 IJAB Cc1nc(N[C@@H](CO)[C@H](O)c2ccc(Cl)cc2)c2c(-c3ccccc3)csc2n1 1651281166 YMNGTKSFHUCPGO-AZUAARDMSA-N 425.941 4.827 0 40 IJAB COc1ccc(Cl)cc1NC1=NC(=O)C[C@H](C(=O)Nc2ccc(C(C)C)cc2)S1 1107402 NULYPMPJTXCWSU-GOSISDBHSA-N 431.945 4.911 0 40 IJAB Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)c4ccncc4)n3)ccc21 1354557 CFVAULMKGXDPFW-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c23)CS1 2229921 RHEPEKDYWDZCLZ-UHFFFAOYSA-N 439.606 4.514 0 40 IJAB CN(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](c2ccccc2)c2ccc(Cl)cc2)cc1 2653623 CYWUBSSKDKKQHP-NRFANRHFSA-N 429.925 4.537 0 40 IJAB COc1ccc(CC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1OC 3244019 JFIINZUIQCFHCH-UHFFFAOYSA-N 435.501 4.619 0 40 IJAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1Cl 8439266 YUBRIHNODZHZAA-LPYMAVHISA-N 448.931 4.698 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)cc1 8613859 XJDQTSWNMWVOJW-UHFFFAOYSA-N 426.929 4.941 0 40 IJAB COc1ccc(N(Cc2ccccc2)C(=O)COc2cc(-c3ccccc3)nn2C)cc1 8782040 GOAHTUUVZARNKJ-UHFFFAOYSA-N 427.504 4.708 0 40 IJAB COc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1 8824952 CVCPOTWBVNIOFI-UHFFFAOYSA-N 433.508 4.853 0 40 IJAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)NCCC2=CCCCC2)cc1 9100727 HNKGYDUDJNLFHE-LJQANCHMSA-N 439.581 4.831 0 40 IJAB O=C1OC(c2ccccc2F)=N/C1=C1/C=C(c2ccc3c(c2)OCO3)Oc2ccccc21 9186395 NAKQLRPCHXALKN-QJOMJCCJSA-N 427.387 4.703 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1C 9236938 FCSSPDVBPSPABL-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(Br)c(C(F)(F)F)c1 9442667 PISNUUBPBUBBDN-AWEZNQCLSA-N 445.260 4.910 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 9491218 PCXDQDQVLPCVAK-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB CCOc1cccc2cc([C@@H](C)NC(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)oc12 9499065 JCVKCUXMVBLPFX-KRGUIMPISA-N 438.568 4.731 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1ccccc1 9580473 AMFFRMMZRBLSRO-ZWKOTPCHSA-N 444.557 4.740 0 40 IJAB Cc1cc(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c(C)n1Cc1cccs1 9620500 GWQGEFJHBZEVKJ-OAHLLOKOSA-N 448.639 4.632 0 40 IJAB Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(Br)cc3)co2)n1 9739628 QALCAIHDCBBYEL-UHFFFAOYSA-N 438.324 4.679 0 40 IJAB O=C(COc1ccccc1)Nc1nnc(SCc2cccc(Br)c2)s1 9851119 VDLNFCFJJZANIW-UHFFFAOYSA-N 436.356 4.610 0 40 IJAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)c2cc1C(C)C 9884199 WUAIDWSSOGEYOY-SANMLTNESA-N 430.504 4.508 0 40 IJAB COc1cc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccco4)=NN23)cc(OC)c1OC 9973242 GEEXJWRUEZEXFK-OSPHWJPCSA-N 436.464 4.556 0 40 IJAB CCCOc1ccc(C(=O)Nc2cccc(I)c2)cc1OCC 10001859 UDFBVJUASUPAKJ-UHFFFAOYSA-N 425.266 4.731 0 40 IJAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 10371834 XYWBJNZKMYURPC-UHFFFAOYSA-N 426.513 4.760 0 40 IJAB COc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCc2ccccc2)cc1 10382297 YWXJSWAODKVGTC-UHFFFAOYSA-N 447.516 4.876 0 40 IJAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1coc(-c2cccs2)n1 12568211 XOUKNODTQYAJOF-XMMPIXPASA-N 429.501 4.593 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(C)[C@H](C)c3ccccc3)cc2)cc1 12687259 LFGKMSYHEGZBCU-LJQANCHMSA-N 431.536 4.969 0 40 IJAB COc1c(F)c(F)c(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)c(F)c1F 12855299 KSLXCTQDLHJPNS-UHFFFAOYSA-N 430.361 4.546 0 40 IJAB CC(=O)Nc1ccc(F)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)c1 13012846 NCXCWUUTJCSGAG-SECBINFHSA-N 429.673 4.606 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)OCc3nc(-c4ccccc4C)no3)c2Cl)cc1 13038184 PZVHUYQTVVDQSE-UHFFFAOYSA-N 436.899 4.917 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccccc3)[C@H]2c2ccccc2OC)cc1 13114607 ISTVWKYPLFGXAJ-ZEQKJWHPSA-N 444.531 4.505 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccccc2)cc1 13502356 MRKNEWDCQZFGCP-RUZDIDTESA-N 443.547 4.927 0 40 IJAB CN(CCOc1ccc(Br)cc1)C(=O)CCCc1nc2ccccc2s1 14168810 FZLUKSHDBVMGQD-UHFFFAOYSA-N 433.371 4.919 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-n2cccc2)cc1Cl 15881916 ZKAWYXJFICNMPN-UHFFFAOYSA-N 437.956 4.674 0 40 IJAB Cc1c(N2C(=O)[C@@H](C)S[C@H]2c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 17197855 GECYBCMROHAYJI-ASSNKEHSSA-N 448.375 4.958 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(F)c1)c1cccc(Cl)c1 17247831 SEEWJHPTYWYFFU-UHFFFAOYSA-N 428.876 4.967 0 40 IJAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc(OC)c(OC)c1OC 17527955 SPMKCBYVBPFCKC-UHFFFAOYSA-N 448.468 4.600 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2ccc3c(c2)CCCN3C)n1 19694432 CZMUKURFHLYVQN-XMMPIXPASA-N 441.579 4.569 0 40 IJAB COc1cc(OC)cc(-c2n[nH]c(SCC(=O)N(c3ccccc3)c3ccccc3)n2)c1 19928946 JGBQAPAGKXNQSV-UHFFFAOYSA-N 446.532 4.946 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 19946358 VCVYJFUTBAZZHM-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)c2ccccc2)cc1 20035464 PEQVZWVAJMTVQT-NRFANRHFSA-N 428.941 4.539 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2Cl)CC1 21124500 MWUOPKAGSWAQNH-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCc5ccccc5C4)[nH]c(=O)c23)C1 21882610 KASOHZISGGVRRF-GOSISDBHSA-N 449.620 4.653 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c2ccccc2)cc1 22315527 LBJNWPXZYKIXLZ-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CC[C@H](NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccccc1 22532946 QXZXXMLMVYOBCS-DEOSSOPVSA-N 436.577 4.842 0 40 IJAB C[C@@H](O)CNCCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 23469500 DHPYLJQZFQXWFE-MRXNPFEDSA-N 433.379 4.786 0 40 IJAB CCc1nc(SC[C@H](O)COc2ccccc2F)nc(N)c1-c1ccc(Cl)cc1 24843838 WDQKLJCWAMCIHC-OAHLLOKOSA-N 433.936 4.613 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 24923837 AROROMLUCWEDJC-LJQANCHMSA-N 426.398 4.667 0 40 IJAB O=C(CSc1nnc(/C=C/c2ccccc2)c(O)n1)Nc1cc(Cl)ccc1Cl 27300743 HOFDTFSBKMILKQ-RMKNXTFCSA-N 433.320 4.785 0 40 IJAB COc1cccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2cccc(Cl)c2)c1 28527820 KIRQQUZJNGXQJQ-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CCCn1c(SCc2c(C)cc(C)c(C(C)=O)c2C)nc2cc(S(N)(=O)=O)ccc21 32883555 LVCKRLDHXAVRJF-UHFFFAOYSA-N 445.610 4.514 0 40 IJAB CCn1cc([C@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)c2ccc(Cl)cc2)cn1 36612096 OQBBWIKOSGORJL-QHCPKHFHSA-N 434.927 4.834 0 40 IJAB Cc1cc(C)n(-c2cc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ncn2)n1 49404227 QFXOEDSECVWIJQ-UHFFFAOYSA-N 441.866 4.682 0 40 IJAB COc1cc([C@H]2CC(=O)N(c3ccc(F)cc3)c3c2sc(=O)n3C)ccc1OC(C)C 49545155 WHUNHGQBIFFFMG-QGZVFWFLSA-N 442.512 4.582 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3cc(C)[nH]c3c2=O)cc1 67237075 YHYHDAPWGGTDPO-UHFFFAOYSA-N 432.549 4.678 0 40 IJAB Cc1cccc(Nc2cccc([C@@H]3CCCN3S(=O)(=O)Cc3cccc(Cl)c3)n2)n1 72375689 BBAXHPNOUJUEDC-FQEVSTJZSA-N 442.972 4.849 0 40 IJAB COc1ccc(-n2nnc(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)n2)cc1 77100310 IECKTBVAXKKTCY-UHFFFAOYSA-N 442.504 4.508 0 40 IJAB CC(C)[C@H]1CCCN1c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 84456595 GMAAOYSSCIMURX-QGZVFWFLSA-N 428.627 4.877 0 40 IJAB CCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1 101227658 OPQARVUTIOVVNJ-SDHOMARFSA-N 442.515 4.753 0 40 IJAB COc1ccc(NC2=C[C@H](c3ccccc3)N(c3ccc(OC)c(OC)c3)C2=O)cc1OC 103753674 ZTIGBJUBGVOTDW-OAQYLSRUSA-N 446.503 4.805 0 40 IJAB C[C@H](NC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F)[C@@H]1C[C@H]2CC[C@H]1C2 104738573 IZSJLZXGFYQSGR-MNXVOIDGSA-N 446.395 4.859 0 40 IJAB C[C@H](Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O)c1ccccc1 217586492 WXNQEJSTFTZPTE-KRWDZBQOSA-N 428.554 4.727 0 40 IJAB CN1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)cc2)CC1 219847822 WULVBLQXMFCOOJ-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB COc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)cc1Cl 223106406 XPBKDDFFVDPUMW-SNVBAGLBSA-N 447.716 4.795 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 223210964 BLBJIULHTAXHLX-HXUWFJFHSA-N 430.976 4.749 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C1CCCCC1 223222275 MYURDWLKHCOWMZ-BJKOFHAPSA-N 439.673 4.929 0 40 IJAB COc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224044848 BCFZVZKAZVFMAJ-INIZCTEOSA-N 446.950 4.506 0 40 IJAB Cc1ccc(OCCNC(=O)COc2cc(C)c(Br)c(C)c2)cc1Cl 224154565 ZPTKPEKPQXAXQQ-UHFFFAOYSA-N 426.738 4.602 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 224226292 UTUUUOGHCREJAK-VWLOTQADSA-N 436.596 4.857 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224477811 IWJSLLNMHXWSBR-OAQYLSRUSA-N 438.612 4.941 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)ccc1Cl 224551285 RRAKFBZOQPZLGI-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)cc(C)c3C)cc2)c1 224552807 ARMWUVSZKPRBPO-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 225676023 AVNNEUSBKXJDOJ-UHFFFAOYSA-N 446.937 4.847 0 40 IJAB COc1cccc(C(=O)Nc2ccc(N3Cc4ccccc4C3=O)cc2Br)c1 226288216 WVUMNQSFCDRIQZ-UHFFFAOYSA-N 437.293 4.870 0 40 IJAB CCCC(=O)N1c2ccc([C@H](O)CN3CCc4c([nH]c5ccccc45)[C@H]3C)cc2C[C@@H]1C 248146900 FJCOTXVZSZJLSV-YYULODDRSA-N 431.580 4.898 0 40 IJAB O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]21 257198794 IKNIRVYOYACPMV-TXKCWOHGSA-N 437.971 4.629 0 40 IJAB CCNc1nc(C)c(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCCC[C@@H]24)N3)s1 257208652 BNAPYBIQJZHRER-KHMSYKNRSA-N 438.641 4.630 0 40 IJAB CN(C)C(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)CCC2CCCC2)CC1 257209549 BQVNLVNFDSWJHS-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB COc1ccc(C2(C(=O)N3CCC4(CC3)CO[C@@H](Cc3ccccn3)C4)CCCC2)cc1 257334296 YFHFZRGHRHGHTL-DEOSSOPVSA-N 434.580 4.542 0 40 IJAB Cc1ccc(COc2c(Br)cc(C=O)cc2I)cc1 408845371 MOGZVHZWGVBWOR-UHFFFAOYSA-N 431.067 4.754 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(Cl)cc2)cc1 409026769 XSCPNJJKDFUNLX-UHFFFAOYSA-N 447.000 4.850 0 40 IJAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1 642478293 TVBIHSAQXOXSIR-UHFFFAOYSA-N 449.555 4.587 0 40 IJAB O=C(N[C@H](Cc1cccc(Br)c1)CC1CC1)c1cc(O)nc2ccccc12 1529321925 ADNGTJMJCRLNEM-KRWDZBQOSA-N 425.326 4.844 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c(C)c1 1368149 NOXVWKYOKJUPOH-LLVKDONJSA-N 427.595 4.765 0 40 IJAB COc1ccc(CNC(=O)c2c(N)n(C3CCCCC3)c3nc4ccccc4nc23)cc1 2246232 RMRRDYYYXXQGGL-UHFFFAOYSA-N 429.524 4.611 0 40 IJAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 2364978 OFIUGTPXNKMYDM-UHFFFAOYSA-N 449.557 4.869 0 40 IJAB CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(Br)cc1 2497214 PRNUESQLWCIKMA-UHFFFAOYSA-N 448.338 4.816 0 40 IJAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccccc1Sc1ccccc1 3237386 DSIXURKJBSGZOS-UHFFFAOYSA-N 431.469 4.740 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 4123006 FASFIRPQWXLPTF-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB CC(C)C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)c1ccc(Cl)nc1 4898673 XAEUVROSQGAAQU-OAQYLSRUSA-N 427.976 4.851 0 40 IJAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N[C@@H](C)c1ccncc1 5948089 LDPLHBBRACIXCX-HNNXBMFYSA-N 425.579 4.958 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)CC2)cc1 6613597 YFSMHWDYXFIKPG-UHFFFAOYSA-N 427.548 4.827 0 40 IJAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OCC 8396037 IZVQHLYNZIVTOM-SEJMYLSOSA-N 441.933 4.515 0 40 IJAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1 8749303 KMRZIALJJWHFLF-NQIIRXRSSA-N 435.597 4.542 0 40 IJAB O=C(c1c(-n2cccc2)sc2c1CCCC2)N1CCC(C(=O)N2CCCCCC2)CC1 8855555 ICJWUYRONUPDEN-UHFFFAOYSA-N 439.625 4.672 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc1O2 8961527 LBPPCQLWCBWUDW-UHFFFAOYSA-N 442.924 4.973 0 40 IJAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)NCc3ccccc3)ccc2c1=O 8990792 IABSKQSLFUZFKV-UHFFFAOYSA-N 445.471 4.598 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 9119556 PNNFHCWSVJPFBN-SFHVURJKSA-N 442.874 4.793 0 40 IJAB CCCSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(C(F)(F)F)c1 9368982 FTVUBRLEWZYXFA-UHFFFAOYSA-N 438.450 4.857 0 40 IJAB CC(C)Cn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccccc1F 9507139 ZICVTFOYUXXGIK-OAHLLOKOSA-N 430.524 4.849 0 40 IJAB COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2Br)c2ccccc2)c1 9666415 DYLUEFSTUUJSSG-HXUWFJFHSA-N 440.293 4.995 0 40 IJAB CCN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1 9666916 WIICZTHMNZVPOX-UHFFFAOYSA-N 436.002 4.678 0 40 IJAB COc1ccc(-c2csc3ncn([C@@H](C)C(=O)Nc4ccc(C)cc4C)c(=O)c23)cc1 9970900 XWVCNMVEAYZQCO-INIZCTEOSA-N 433.533 4.950 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1cccnc1 10231082 WATBHNRKQUKDAF-UHFFFAOYSA-N 435.475 4.746 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccccc3C)c2c1 10273877 ZDRBIILAFBWUEO-UHFFFAOYSA-N 427.504 4.569 0 40 IJAB CCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OCC)cc1 11152883 FXNWSECJGUOOHQ-UHFFFAOYSA-N 444.988 4.995 0 40 IJAB COP(=O)(OC)[C@H](NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 12062513 LYNZNFUZCVUVBU-YNEQXMIYSA-N 447.510 4.876 0 40 IJAB COc1ccc(NC(=O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1OC 12187980 KDKJONOZCMEAGU-UHFFFAOYSA-N 442.943 4.545 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nnc1-c1cccs1 13018538 COPDUSKLZYBMQJ-UHFFFAOYSA-N 429.596 4.866 0 40 IJAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC 13041858 OTCLCDHDWDMWCB-MDZDMXLPSA-N 428.960 4.726 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(Cl)cc2C)cc1 13096544 UDFSOIKLVWJQRG-UHFFFAOYSA-N 445.924 4.701 0 40 IJAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cc(OC)c(Cl)cc2OC)CC1=O 13150058 FSDLJFJLUBFQJO-LSDHHAIUSA-N 430.932 4.862 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccn[nH]1 13150706 XWODVFCEYGZFSL-HXUWFJFHSA-N 442.922 4.501 0 40 IJAB CN1C(=O)[C@H](NC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21 13732965 UHNQPWPDJDOCTQ-VWLOTQADSA-N 434.499 4.801 0 40 IJAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)Oc1ccccc1 13850165 ZCYKRDSPLIEWFJ-CQSZACIVSA-N 439.566 4.779 0 40 IJAB COc1cc(CCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc(OC)c1OC 14816806 OIKVKVUSNRXCEN-UHFFFAOYSA-N 448.519 4.844 0 40 IJAB CCCCCC(=O)NC(=S)Nc1nc(-c2ccc(OC)c(Br)c2)cs1 16637775 JYLGYXMTCQUCIF-UHFFFAOYSA-N 442.404 4.975 0 40 IJAB O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)Nc1ccc2c(c1)OC1(CCCC1)O2 19298296 KHULMNXKZIIBHG-UHFFFAOYSA-N 425.485 4.988 0 40 IJAB O=C(CCn1ncc2ccccc21)N[C@@H]1CCCc2c1cnn2Cc1ccccc1Cl 19376613 JRIMTOZSOXMXPX-OAQYLSRUSA-N 433.943 4.518 0 40 IJAB CC(C)Oc1cccc(CN2CCC(O)(Cn3cccc4cc(C(F)(F)F)nc3-4)CC2)c1 19450824 FFWLKFUSAAFIQE-UHFFFAOYSA-N 447.501 4.821 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(Cc4ccc(OC)c(CO)c4)C3)noc2n1 19522013 JUSLJYKMPXBNHA-OAHLLOKOSA-N 449.473 4.685 0 40 IJAB Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 19796592 ZJPYNDSUUAYEPY-LLVKDONJSA-N 443.912 4.509 0 40 IJAB COc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CCN(Cc1ccccc1)C3 19819711 JGFZRQMJZBIJRP-UHFFFAOYSA-N 435.574 4.677 0 40 IJAB C=C1c2ccccc2C(=O)N1CC(=O)N[C@H](c1ccc2c(c1)CCCC2)c1cccs1 21437358 GARUCNHIAUGCMF-RUZDIDTESA-N 428.557 4.959 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22274255 ALPVHEBNRRWZHC-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB O=c1c2nc(N3CCCC3)sc2c(-c2ccco2)nn1Cc1cccc2ccccc12 23109013 SUGWTACVEHBZJL-UHFFFAOYSA-N 428.517 4.915 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(C)c1 23351773 JESSEFSRGJQXAZ-HXUWFJFHSA-N 434.609 4.572 0 40 IJAB Cc1cc2occ(CC(=O)NCc3nnc4ccc(C(F)(F)F)cn34)c2cc1C(C)C 26877749 UTXCUAHQCPEPPU-UHFFFAOYSA-N 430.430 4.785 0 40 IJAB O=C(Cn1c([C@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)N1CCOCC1 27697783 GLNQEWICQRPBMD-RUZDIDTESA-N 443.572 4.777 0 40 IJAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C)cc2)c1=O 28538951 GXCAHETYHAVLCH-UHFFFAOYSA-N 431.359 4.765 0 40 IJAB O=C(CSc1nnc(C2CCCCC2)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32573804 CYSUJMROIZCDLR-SFHVURJKSA-N 443.569 4.734 0 40 IJAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)[C@H]1CCCN1C(=O)c1ccco1 32859898 GQTACSLLORGGPB-MRXNPFEDSA-N 449.454 4.589 0 40 IJAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4coc(-c5ccc(F)cc5)n4)C3=O)ccc2c1 32909053 NOLVXLIJHFESIW-VWLOTQADSA-N 445.450 4.610 0 40 IJAB COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1 32966620 CMISFGQAJQQWPO-UHFFFAOYSA-N 429.476 4.523 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nccs2)cc1)c1cccs1 32983582 OPJRWPNGGLGEES-LJQANCHMSA-N 433.558 4.851 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c(C)c1 33621362 PWSFZTXVWBCTHO-UHFFFAOYSA-N 434.879 4.775 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccsc3c2=O)c1 57488236 NYQZEDCBNGZGHE-MRXNPFEDSA-N 427.595 4.557 0 40 IJAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N(C)C3CCCCC3)cc2c1 57589540 XKMNRCLARMSCET-JOCHJYFZSA-N 436.604 4.576 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 72345123 YBUMGWDHLMBKCE-NTKDMRAZSA-N 436.571 4.825 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cn(C)c3cc(OC)ccc23)C1 72352282 DUZRUHRMIIGUGH-MRXNPFEDSA-N 433.577 4.751 0 40 IJAB Nc1ncc(-c2ccccc2F)c([C@@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1 72377076 XIXPFTIBEWFFEW-QFIPXVFZSA-N 429.499 4.643 0 40 IJAB Cc1cc(C)n2ncc(C(=O)N3CCC(c4onc5c4C[C@H](C(C)(C)C)CC5)CC3)c2n1 72392403 PUHVZWLWEFWLSM-GOSISDBHSA-N 435.572 4.505 0 40 IJAB COc1ccccc1-n1nnc(C(=O)Nc2cccc(C(F)(F)F)c2)c1-c1ccccn1 77199913 NNDWEYLUSOELJK-UHFFFAOYSA-N 439.397 4.609 0 40 IJAB Cc1ccccc1-c1nc(CN2CCCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)no1 89696908 KMJGPDCFGSQZBB-PMACEKPBSA-N 426.561 4.799 0 40 IJAB Cc1cccc(OCCc2nnc(NC(=O)c3ccccc3Br)s2)c1C 95116410 GIULEBVGXXDZDR-UHFFFAOYSA-N 432.343 4.791 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 223118777 UOKNPPJVWGQGAX-QZTJIDSGSA-N 448.966 4.970 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 223239435 NGECGMFEAHGPMW-MRXNPFEDSA-N 436.980 4.905 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 223316782 GCTJJIGCENEIOW-RUZDIDTESA-N 448.994 4.967 0 40 IJAB COC(=O)c1ccc(Nc2ccc(Cl)cc2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 223419264 RUBLRHGYRJCXSD-UHFFFAOYSA-N 446.912 4.680 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223820642 AGDUCIVBJDJKLP-IBGZPJMESA-N 442.987 4.812 0 40 IJAB CC(C)(C)c1ccc(OCCNC(=O)COc2ccc(Cl)cc2Br)cc1 224246904 LOOBAXMZWQMXHG-UHFFFAOYSA-N 440.765 4.974 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224304499 PIJFIQCMKKHSLC-GOSISDBHSA-N 448.966 4.664 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCC 224412244 CMJLAJGRAPKCBJ-NRFANRHFSA-N 445.401 4.715 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 224642255 KRTSWKVUOKJVDM-GOSISDBHSA-N 428.960 4.585 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1C 224670616 NEQKBIDMPQIIRD-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225028174 YNZXWNOUEPHVND-HXUWFJFHSA-N 438.612 4.869 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 225189514 UTWCNLICBNPWCW-GOSISDBHSA-N 448.966 4.972 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1nccn3cccc13)C2)C1(c2ccccc2F)CCOCC1 257236376 HBXCZZJFZPKAFU-SFTDATJTSA-N 447.554 4.534 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3cccc(F)c3)C2)nc(C)c1CC(=O)NC1CCCCC1 257252171 JTUQUSBFLDRRAI-OAQYLSRUSA-N 438.591 4.604 0 40 IJAB CC(C)(C)c1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1ccccc1)C(=O)CO3 257272438 NCKKZLNXIXYPRO-UHFFFAOYSA-N 426.520 4.639 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1)N1CCCCC1 408562193 OAJSFQZMBKIARM-UHFFFAOYSA-N 428.341 4.812 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 408646688 WBONMXXRSSNXSR-QGZVFWFLSA-N 428.916 4.597 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408650248 ZZLQBSHSHINXRK-CQSZACIVSA-N 435.307 4.550 0 40 IJAB COc1ccc(NCc2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 409259532 AGKYLWJHCNPGFT-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)cc1F 643559361 IZTWUUCPAGVTLS-AREMUKBSSA-N 438.543 4.739 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CC[C@H]4[C@H](C(F)(F)F)[C@@H]43)nn2-c2ccccc2)cc1 673919360 PKJRVWICUOGTCT-DZFGPLHGSA-N 427.426 4.571 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@H]2Sc2ncccn2)cc1 797113 OITMRGUQXMGHLC-FCHUYYIVSA-N 433.558 4.805 0 40 IJAB aggregator Cc1ccc(NC(=S)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 878922 NXVUBMXWPQWEIW-JOCHJYFZSA-N 435.593 4.831 0 40 IJAB COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)COc3ccccc3C)n2)cc1 929136 YNQWFSCHAALPIX-FQEVSTJZSA-N 438.549 4.718 0 40 IJAB CCOC(=O)[C@](NC(=O)c1cccc(F)c1)(Nc1ccc(C(C)C)cc1)C(F)(F)F 2050570 QPBBTGZKDJNBTM-HXUWFJFHSA-N 426.410 4.613 0 40 IJAB Cc1sc2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccco3)c(=O)c2c1C 2393756 QNGBXTQFSZWDEF-UHFFFAOYSA-N 443.525 4.586 0 40 IJAB COc1ccc(CCn2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1 2445244 PGIHYLAKYBHTKY-UHFFFAOYSA-N 444.535 4.908 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)o1 2736820 ZEURUSOEJOIRIS-UHFFFAOYSA-N 438.487 4.853 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 3229010 SGJJDHMXWIYAAN-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccccc1OC(F)F 3316955 YHMINFQGBLDMEC-UHFFFAOYSA-N 426.445 4.753 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1OC 5856223 YRWXMLHYUNZUAK-UHFFFAOYSA-N 425.554 4.772 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1cccc([C@@H](C)O)c1 8453377 GKJWYULRCHAYTN-GHMZBOCLSA-N 443.135 4.671 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)COc2ccccc2Cc2ccccc2)c(C)c1 8705031 IOWQKXXWKXQNRF-UHFFFAOYSA-N 430.548 4.679 0 40 IJAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1 8755508 TZNNDWQBSGSAGF-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB Cc1nc(COc2ccc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)cc2)cs1 8935761 NKWWRHUEGRUSJQ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)cc1Cl 8977506 BNUGEEQCJOQZHE-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB COc1ccc2cnnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1OC 8991599 XWHMDNLATSTHCL-UHFFFAOYSA-N 440.547 4.559 0 40 IJAB COc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc(OC)c1 9307310 QYSFJGWLKUMQKS-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)c1C 9373323 VBHZTIVJUOPRTG-IAGOWNOFSA-N 435.593 4.599 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1C)c1nc(-c2cccc(C(F)(F)F)c2)no1 9384822 SQTUIKNNYHKFRR-LLVKDONJSA-N 432.431 4.799 0 40 IJAB CN(Cc1ccccc1N1CCCCC1)C(=O)Cn1c(-c2cscn2)nc2ccccc21 9685454 GWYKEARETDAUSK-UHFFFAOYSA-N 445.592 4.809 0 40 IJAB Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 10119414 JJVJHNJBTICYFC-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Cc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 10286553 ABJSYXZVVWZJFJ-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(Br)cc3)o2)cc1 10475655 VBZCDIHXAQNXSB-UHFFFAOYSA-N 448.342 4.552 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)cc1OCC 10972251 WLBLBUFDKGZXPM-UHFFFAOYSA-N 426.513 4.508 0 40 IJAB CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3nc4ccc(C)cc4s3)n2)cc1 12441074 NIIBAOVODITKMQ-UHFFFAOYSA-N 448.548 4.646 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)c1 12869445 XITIWFKXWDYAKC-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1 13014808 ZKUWJHKISHHWIP-UHFFFAOYSA-N 435.593 4.912 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cccc(C)c2)cc1 13055954 JRXZSTVJDIPJAM-UHFFFAOYSA-N 448.544 4.830 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)N(CCC(C)C)C(=O)N[C@@H]1c1cccc(F)c1 13062759 WIHLASJBSWMHOO-JOCHJYFZSA-N 425.504 4.859 0 40 IJAB O=C(Cc1coc2ccc3ccccc3c12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13134937 QADYJFOIJXBQOC-UHFFFAOYSA-N 434.517 4.552 0 40 IJAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 13608556 BFSIKTZKBOEVJY-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1I 14002779 GXBYPEVQSLEDDO-UHFFFAOYSA-N 448.304 4.560 0 40 IJAB COc1cccc([C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c2nccn2C)c1 15525034 FGKDKHJSDNQQBZ-QHCPKHFHSA-N 439.581 4.544 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCc3cc(=O)c4ccc(C)c(C)c4[nH]3)n2C)c1 15865324 XPINGFDAIGQBIU-UHFFFAOYSA-N 434.565 4.762 0 40 IJAB CC(=O)Nc1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1 15880732 USTOHOUPCPJTNJ-UHFFFAOYSA-N 443.916 4.580 0 40 IJAB CN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 16188465 OYXZOSMNGBSZEM-UHFFFAOYSA-N 446.528 4.891 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc(Br)ccc1Cl 16385498 DNPSXLLUFSWIAC-UHFFFAOYSA-N 430.129 4.845 0 40 IJAB CCCC(=O)N1N=C(c2ccc(Br)cc2)Sc2c1ncn2C(=O)CCC 16777584 MBJUUXRIOAOKGP-UHFFFAOYSA-N 435.347 4.687 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCCC1=CCCCC1)c1ccc(F)cc1 17207986 VSWDDKCEKZIXEB-UHFFFAOYSA-N 426.517 4.872 0 40 IJAB Cc1cc(Cc2ccccc2C)cc([C@@H]2CCCN2CC(=O)Nc2ccnn2C(C)C)n1 19692066 MLMDUEZRYMWUQU-DEOSSOPVSA-N 431.584 4.842 0 40 IJAB CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccnc2)CCC3)cc1 19819213 AGEGEDZHQQQFTB-UHFFFAOYSA-N 435.549 4.599 0 40 IJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 19933150 RPCNDNXNIBHLFD-XMMPIXPASA-N 439.515 4.961 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007788 RCJYOAKTXRUCIO-DEOSSOPVSA-N 448.519 4.507 0 40 IJAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)C1 20049386 UFXDMQKMCIDSMB-OYRHEFFESA-N 426.626 4.956 0 40 IJAB Cc1cc2nc(CSc3ccccc3NC(=O)c3cccc(Cl)c3)cc(=O)n2o1 20583242 IGFPRAFMVFCJGJ-UHFFFAOYSA-N 425.897 4.794 0 40 IJAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430222 CCQFQAPDZNOJCG-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 22537767 SPDVXFVUPGEUQA-NRFANRHFSA-N 442.625 4.596 0 40 IJAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 24605982 LUTHDQKUKYPPOI-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1 24662710 KYKMDDYWAUXCGB-HNNXBMFYSA-N 447.318 4.879 0 40 IJAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CC[C@@H]2CCCC[C@@H]2C1 24989335 GJWNZHCJSYEVBX-XZOQPEGZSA-N 443.591 4.611 0 40 IJAB COc1ccc(C(=O)Oc2c(Cl)cc(/C=C3\SC(=S)N=C3O)cc2OC)cc1 26465687 BGUCGBFDLSIEMA-DHDCSXOGSA-N 435.910 4.906 0 40 IJAB COc1ccc(OC)c2c1CN(c1nc(C)nc3scc(-c4cccs4)c13)C[C@H]2O 32808477 KZLHVAHBUOYWSE-OAHLLOKOSA-N 439.562 4.799 0 40 IJAB Cc1cc2nc(Sc3nnc(COc4ccccc4Cl)n3C)c3ccccc3n2n1 40071543 PMZKHOFPKLVWOD-UHFFFAOYSA-N 436.928 4.703 0 40 IJAB FC(F)(F)c1cc([C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)nc2ncnn12 57763008 JUINIKIZNZQYDJ-LBPRGKRZSA-N 430.261 4.830 0 40 IJAB CN(Cc1cccc(NC(=O)c2ncoc2CCC(F)(F)F)c1)C(=O)OC(C)(C)C 72305402 FEISKRVAJQRXRL-UHFFFAOYSA-N 427.423 4.789 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1cn(C(C)C)c(=O)c2ccccc12 96222225 VDJOTUKWDUQWPK-QHCPKHFHSA-N 429.520 4.880 0 40 IJAB biogenic COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1 98072956 FCOZPERVACRTSD-UHFFFAOYSA-N 444.656 4.931 0 40 IJAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)c1 102739059 WTGWVVNWSIZOJE-DNVJHFABSA-N 448.906 4.708 0 40 IJAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@@H]1CCN(Cc2ccccc2)C1 105547641 KWYDYSBFIIQZKC-ONSKCLHQSA-N 431.418 4.501 0 40 IJAB O=C[C@@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCc1ccccc1 206253525 NZQLGEXCMCXFPZ-WIQVNTLXSA-N 434.532 4.836 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 222604796 WENSBTIDLWJYDL-OFVILXPXSA-N 446.591 4.983 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 222635980 ADUTWJNIZVAIQO-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 222888921 DHRHTUJEJAVQPC-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223284726 IPKHAOUDJDOELH-SFHVURJKSA-N 425.381 4.639 0 40 IJAB COCc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 223973078 KFVSSPCGPUJHKO-UHFFFAOYSA-N 438.549 4.811 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224456786 GMEUPOXMVFBDRU-FQEVSTJZSA-N 442.625 4.675 0 40 IJAB CCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224488750 PWRRWKJWIOOEHU-FQEVSTJZSA-N 445.401 4.714 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC(C)(C)CC(C)(C)C)S1(=O)=O 224569338 BSCQBWYWJJHKOQ-UHFFFAOYSA-N 440.609 4.947 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224764778 AGJGRLYIDUSUJJ-SANMLTNESA-N 444.575 4.539 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)cc2C)c1 225171909 MLORJKVIGRDKKF-JWGURIENSA-N 434.561 4.639 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 225385187 XWXKHJPAZXUUCN-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 225407996 SOWVGLOIIISVRF-UXHICEINSA-N 440.584 4.529 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225488264 NVKKSXGARMLIEJ-XMSQKQJNSA-N 430.589 4.781 0 40 IJAB Nc1nc2c(Br)cc(NC(=O)COc3ccc(Cl)cc3Cl)cc2s1 226312343 LMBCROFOLOEANA-UHFFFAOYSA-N 447.141 4.965 0 40 IJAB C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609842 XBSQTYHEGZTYJE-XEZUMUOMSA-N 433.633 4.623 0 40 IJAB COc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cccc(C)n4)CC3)CO[C@H]21 257211253 BYDNAYKCIVXCMQ-NZQKXSOJSA-N 436.552 4.570 0 40 IJAB CCCOc1ccc(CC(=O)O)cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1 257214973 CODFHIHYDIAMLY-JBRSBNLGSA-N 443.515 4.729 0 40 IJAB Cc1cc(C)n2ncc(CN3CCC[C@@H](c4ccc(Cc5cccc(F)c5)cn4)C3)c2n1 257244411 ILEVTPXMDMLSEN-JOCHJYFZSA-N 429.543 4.851 0 40 IJAB COc1ccccc1CC(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 257312920 UQESDCXLRAISCI-CUNXSJBXSA-N 447.554 4.542 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C2CCCCC2)cc1 408620085 JXTKTAPFNJOTMO-UHFFFAOYSA-N 444.597 4.664 0 40 IJAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Br)cc2C)CC1=O 408641777 MVGFXIFKBYFWHF-QGZVFWFLSA-N 429.358 4.874 0 40 IJAB O=c1/c(=C\c2ccco2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 408840990 HBWZDMCGBMQEDK-XOYGFPHKSA-N 444.943 4.565 0 40 IJAB Cc1ccc(NC(SCc2ccc3ccccc3c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376949 CORDOJQTBTUICO-UHFFFAOYSA-N 445.544 4.756 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(C)c2)cc1 409383652 ZAWJWPOTQVCLAD-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(CC(=O)Nc4ccc(F)cc4)CC3)n2)s1 585262673 RBOGRTFDFMKILN-UHFFFAOYSA-N 425.533 4.547 0 40 IJAB CCN1C(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)N(C)C1=S 664739 IWWVLTJILCLVQY-JAIQZWGSSA-N 427.932 4.902 0 40 IJAB CCOC(=O)c1c(NC(=O)COc2ccccc2Br)sc2c1CCCC2 942884 QPBZVVBAWIMRHX-UHFFFAOYSA-N 438.343 4.584 0 40 IJAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc(F)cc1 2720623 CHTHJINDWNXKGO-UHFFFAOYSA-N 444.491 4.737 0 40 IJAB FC(F)(F)c1ccc(N2CCCCC2)c(NC(=S)NCc2ccc3c(c2)OCO3)c1 3359022 ALOYEEUQGCPOJO-UHFFFAOYSA-N 437.487 4.911 0 40 IJAB CCCCN1CC(=O)N2C[C@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 4083253 RHLKLMLPBKENFV-ZBLYBZFDSA-N 429.564 4.562 0 40 IJAB biogenic CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4C)cc3)CC2)cc1 7496964 KFLNRYSRWDLJDW-UHFFFAOYSA-N 427.548 4.772 0 40 IJAB Cc1cc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2c(C)cccc12 8723850 AAQRILWACPPPAT-UHFFFAOYSA-N 427.957 4.694 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c1C 8752465 CUNRKGQKPROITL-UHFFFAOYSA-N 439.924 4.809 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9237007 FUDKXAZTKXHHRO-WOJBJXKFSA-N 447.951 4.996 0 40 IJAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9238306 HFAQSBUBLHTZQL-SFTDATJTSA-N 445.523 4.790 0 40 IJAB CCCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)c1 9426498 CPCVBFNLETYYSZ-UHFFFAOYSA-N 429.520 4.916 0 40 IJAB COc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)COC(C)(C)C3)cc1 9487900 MVDHHRQCTGRXSC-UHFFFAOYSA-N 449.576 4.759 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1sc(NC(=O)C2CC2)cc1C 9581534 VSGQNYUZOAYSHD-UHFFFAOYSA-N 442.459 4.701 0 40 IJAB O=C(Nc1cccc(F)c1)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 9661653 JRFUZCBYAFQUGS-UHFFFAOYSA-N 438.462 4.579 0 40 IJAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(Cl)c(Cl)ccc2s1 10218370 UNCSYIOVTCBHHE-UHFFFAOYSA-N 429.350 4.796 0 40 IJAB CCOc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 10294647 LCPCDKXRCZBSHM-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCC(=O)Nc1ccc([C@H](O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1 12188055 UURJRTKCODTXQA-JOCHJYFZSA-N 440.971 4.971 0 40 IJAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)(C3)C2 12529106 TYWHUKRREHBCEQ-OWFUXJCGSA-N 431.532 4.629 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 12637115 XEGXZFMVUVJGKL-HXUWFJFHSA-N 440.594 4.663 0 40 IJAB O=C(NCc1ccccc1)c1cc2ccccc2cc1OC[C@@H](O)COc1ccccc1 12929089 SVSFNKLXGAMVAO-QHCPKHFHSA-N 427.500 4.589 0 40 IJAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 13004095 YLALLXAHOSIZOL-UHFFFAOYSA-N 438.915 4.625 0 40 IJAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2ccco2)c1 13025834 AIWQBPKRTRDXDE-DEOSSOPVSA-N 432.520 4.731 0 40 IJAB COc1cccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13026970 OUSZTPACQGWLGV-XMMPIXPASA-N 432.520 4.731 0 40 IJAB O=C(Nc1ccccc1F)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583849 RQHSPJYYUJIBGU-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(F)cc12 13654658 SWFYXSGFPPOEFB-NIJIEXERSA-N 440.927 4.916 0 40 IJAB O=C(C[C@H]1C(O)=Nc2nc(SCc3ccccc3)nn21)Nc1cccc(C(F)(F)F)c1 13727272 MLOWCIDQMCJIQR-HNNXBMFYSA-N 447.442 4.761 0 40 IJAB CC(C)n1ncc2c(C(=O)N3CCN(Cc4cccs4)CC3)cc(-c3ccccc3)nc21 14251091 YGVSDOXDEZWVDC-UHFFFAOYSA-N 445.592 4.699 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)c1 14399688 GYJLLEMOSNVFJQ-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB CN(Cc1cccc(Cl)c1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 15477405 XFXBPBXMXICWKM-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)c12 16042594 GXAKHDYSYMYRGR-MRXNPFEDSA-N 449.569 4.606 0 40 IJAB biogenic O=c1[nH]c2ccccc2n1CCCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 17883089 HLGHLABJDKTSMB-UHFFFAOYSA-N 430.537 4.587 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)CCC5)C3)cc(C(F)(F)F)n2n1 19129084 FCFQCUVWLIUADA-SFHVURJKSA-N 428.458 4.565 0 40 IJAB CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1 19500908 MRAVUJGLEKUTNH-HLIPFELVSA-N 449.521 4.626 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)n1 19585295 YXLDFTNGLHJMLT-IBGZPJMESA-N 442.350 4.889 0 40 IJAB CN(C)C(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C[C@@H]2C=CCC2)CC1 19700308 FWVUMZKLSCNTTE-JOCHJYFZSA-N 430.592 4.949 0 40 IJAB CCN(CC)[C@@H]1CCO[C@H](c2cccc(NC(=O)c3ccc(F)c(-n4cccn4)c3)c2)C1 19712202 IYSVSTFDRWSPME-QPPBQGQZSA-N 436.531 4.826 0 40 IJAB Cc1nc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)ncc1C(=O)Nc1ccccc1 19764220 PKWPLNSVGIUVFQ-UHFFFAOYSA-N 440.503 4.803 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 20610440 VSLHATHDGKSNLP-UHFFFAOYSA-N 431.254 4.884 0 40 IJAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)o2)cc1 22357788 PDMBKUSTTZIWEQ-UHFFFAOYSA-N 447.516 4.525 0 40 IJAB O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc(F)cc1Br 24933595 KGDNUZJQMYHKIO-LJQANCHMSA-N 428.305 4.640 0 40 IJAB CC(C)Cc1noc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 25060620 DPURAZLBCYMBRY-UHFFFAOYSA-N 435.509 4.537 0 40 IJAB COc1cc(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)ccc1OC(F)F 32479806 LWMCILDPPVREBW-UHFFFAOYSA-N 447.459 4.976 0 40 IJAB CCOc1ccccc1NC(=O)COc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1 32578639 CTOAUDNQEXYUAM-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB CCOc1ccc(-c2ccc(SCc3nc(-c4ccc5c(c4)OCO5)no3)nn2)cc1 33262488 AMJLJSGTZDICOK-UHFFFAOYSA-N 434.477 4.613 0 40 IJAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316310 GZHUWRAKHSCAFU-UHFFFAOYSA-N 445.338 4.522 0 40 IJAB CC(C)c1noc(-c2cc(=O)n(CC(=O)Nc3ccc(Cl)cc3F)c3ccccc23)n1 65154368 NQBKHWDLDQMXMK-UHFFFAOYSA-N 440.862 4.606 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)c1C 67217191 KAXLUXFFJGHYHR-UHFFFAOYSA-N 435.574 4.819 0 40 IJAB Cc1cccc2cc(-c3csc(Cc4nc(-c5ccc6c(c5)OCO6)no4)n3)c(=O)oc12 67246094 RFRLAHXDKNMLJX-UHFFFAOYSA-N 445.456 4.594 0 40 IJAB NC(=O)c1ccccc1Oc1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1 72309384 AQVJXTINXDEJBX-UHFFFAOYSA-N 430.382 4.614 0 40 IJAB CCOc1ccccc1C(=O)N1CCC(Cc2cccc(-c3cccs3)c2)(C(N)=O)CC1 72345279 DPXDQTMDJBTAPZ-UHFFFAOYSA-N 448.588 4.764 0 40 IJAB CN(c1ccc(NC(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)cc1F)C1CCCCC1 89365335 MHAQWTSAZVLDQD-KRWDZBQOSA-N 440.567 4.544 0 40 IJAB COC(=O)c1ccc(CN(C)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)cc1 95349863 RSUAYMSAYSIRKT-UHFFFAOYSA-N 441.531 4.556 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 102254805 WMJBORNDKVKQOC-JKIFEVAISA-N 448.972 4.752 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2cc(Cl)c3nc(N)sc3c2)c(Br)c1 216787528 VFWZREUPPNVKSR-UHFFFAOYSA-N 440.750 4.929 0 40 IJAB CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(Cc2cccc(Cl)c2)CC1 219412764 IJSATLQHMNLINU-UHFFFAOYSA-N 444.988 4.712 0 40 IJAB CC[C@H](C(=O)Nc1cccc(Cl)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220683398 JHTXCIZRNKCJJE-OAHLLOKOSA-N 435.760 4.830 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 222503090 JICYXHQNFUKELV-AUSIDOKSSA-N 442.625 4.900 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223445142 CDFGJZMHLKCRSJ-AREMUKBSSA-N 446.566 4.761 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223728508 KOOVHUUVAWPNIX-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(C)C 224180728 IYAWNXDXRPTXDN-XMMPIXPASA-N 436.577 4.947 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(OC)cc3)c2)cc1 224268122 WZYXNXRDMIKHPV-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCOC)c2C)cc1 224333568 PPGUSLSNTJBWOY-DNQXCXABSA-N 434.609 4.886 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c1C 225174516 KHTADKFUJQGDKZ-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccco1)Nc1cccc2ccccc12 225697901 UBWKQHJTVCWIKV-BJKOFHAPSA-N 442.544 4.829 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1cccc(OC(C)C)c1 225854463 FIRIEDRTGPZEHH-HAHDFKILSA-N 434.561 4.931 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@H]4C3(C)C)cc2)cc1 253380512 AWCISMACPQCDDK-CZYKHXBRSA-N 432.520 4.509 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccccc2OC)CC1 257214434 CLZGPQYAIMUZRL-UHFFFAOYSA-N 448.588 4.635 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)NC(C)C)CCN(Cc3cnn(C)c3)CC2)c1 257279795 OIEZXCKLFZLCPL-UHFFFAOYSA-N 444.623 4.745 0 40 IJAB COc1ccc(C(=O)N2C[C@@H](c3ccccc3)[C@@]3(CCCCC(=O)N3C)C2)c2ccccc12 257308328 TWITZSHHKBSEPV-RBJSKKJNSA-N 442.559 4.859 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2cc(F)ccc2C)cc1OC 408622291 PMWBHCKDGJQSAF-UHFFFAOYSA-N 443.256 4.788 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C(=O)O)n[nH]1 408631190 FTTGTWFPMDCHFV-DHDCSXOGSA-N 433.873 4.587 0 40 IJAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1 408648701 YMKMBZZDRUPVFS-UHFFFAOYSA-N 437.323 4.847 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@H]2C1 408673206 QEJLOJFHMVZIAH-YCPHGPKFSA-N 430.426 4.883 0 40 IJAB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C(=O)OC 409039855 DWRLJLYTJWOHOD-UHFFFAOYSA-N 429.683 4.955 0 40 IJAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2ccncc2)cc1 409100067 PNTKTHCYBKUQEL-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB O=C(C[C@H](c1ccsc1)n1cccc1)NCC1(Cc2nnc3ccccn23)CCCCC1 524735589 LXNYAZJDHZICMO-OAQYLSRUSA-N 447.608 4.881 0 40 IJAB CCCc1c(C(=O)N2Cc3ccccc3[C@H](C(=O)OC(C)(C)C)C2)cnn1-c1ccccc1 1640332911 GXLFNRWXDQIHAE-HSZRJFAPSA-N 445.563 4.906 0 40 IJAB Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 657029 LZZNOUGQBFKEPJ-UHFFFAOYSA-N 442.968 4.521 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 877962 NUXYIDGCECHMLU-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccc(I)c1 1241143 SRKOBVOHQXTJES-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2sccc2C)cc1 1357235 FCJNEBBBOIETJX-IBGZPJMESA-N 440.594 4.663 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)C(F)(F)F 1367024 HBRKLDUVFQZBGP-GOSISDBHSA-N 442.478 4.968 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@H]4C)n12)CCCC3 1376491 RMQIFECYSKLTBE-CQSZACIVSA-N 443.642 4.834 0 40 IJAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 1383577 KPOKUFQBYAJMTN-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB CN1CCc2c(sc3c2C(=O)N[C@@H](c2cn(Cc4ccccc4)c4ccccc24)N3)C1 2348226 NREFQBVXBYJUDS-HSZRJFAPSA-N 428.561 4.593 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1 3071471 CBXWXFDVFXUFCG-UHFFFAOYSA-N 430.529 4.982 0 40 IJAB COc1ccc(OC)c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 3326937 FXJPWMSTRYUXCR-UHFFFAOYSA-N 429.338 4.542 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 3334463 XYRHSUGTURISNI-UHFFFAOYSA-N 439.899 4.909 0 40 IJAB CSc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1 3636679 WKEGHPPADQSAQE-MGPUTAFESA-N 438.574 4.801 0 40 IJAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1 8749312 KMRZIALJJWHFLF-WIYYLYMNSA-N 435.597 4.542 0 40 IJAB COc1ccc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)cc1OC 8844299 YBRKINLTGRQOFW-UHFFFAOYSA-N 427.460 4.786 0 40 IJAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nc3ccccc32)cc1 9219528 VDDVTXWUBCIOSK-UHFFFAOYSA-N 444.560 4.873 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)NCc2ccc(C)cc2)n1-c1ccccc1 9284452 YNKUNMREKUUNLF-UHFFFAOYSA-N 444.560 4.660 0 40 IJAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(C(F)(F)F)cc1 9413230 MBOZQZAXXXULKP-UHFFFAOYSA-N 436.484 4.551 0 40 IJAB CN(C)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 9423546 HLFJMUIWMYROQA-UHFFFAOYSA-N 427.548 4.911 0 40 IJAB CN1CCC2(CC1)C[C@@H](NC(=O)CCc1ccc(-c3ccccc3)o1)c1ccccc1O2 9465018 YTODRCVRNNJRIG-HSZRJFAPSA-N 430.548 4.984 0 40 IJAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccccc1N1CCOCC1 9469216 UMFLDBOURVOYJS-UHFFFAOYSA-N 438.531 4.937 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1 9508074 GNSKIDAAGLEPNO-NVXWUHKLSA-N 428.583 4.613 0 40 IJAB O=C(Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O)Nc1ccccc1 9576048 HQDDQKIOXBRMEK-UHFFFAOYSA-N 440.322 4.526 0 40 IJAB Cc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)c1 9632133 YRXYEDPUIDCDGY-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CC(=O)c1cccc(OCC(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)c1 9670772 ITDACGGPZBVHLV-UHFFFAOYSA-N 442.309 4.949 0 40 IJAB CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2ccccc21 9713487 BTMFCHWTQHATNQ-IBGZPJMESA-N 437.565 4.673 0 40 IJAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCc3ccccc3)n2n1 9831114 PQNUYVQOHGKOLW-UHFFFAOYSA-N 433.519 4.790 0 40 IJAB C[C@@H](Oc1ccccc1)C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907506 GXCYJTPKHIIAAB-LJQANCHMSA-N 427.508 4.610 0 40 IJAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9949843 DFFDYCGXNMOPOE-UHFFFAOYSA-N 440.500 4.773 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)nc2ccccc12 10392381 ZOVUWUQYCVAVOS-UHFFFAOYSA-N 447.470 4.741 0 40 IJAB O=C(CSc1ccc2c(c1)CCC2)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 11451789 MQJLEFHYQMDKRC-UHFFFAOYSA-N 435.574 4.914 0 40 IJAB O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc(C(=O)NC2CC2)c1 11549419 DBCOZKPOATYLPT-UHFFFAOYSA-N 445.363 4.667 0 40 IJAB COc1cc([C@H]2c3cccn3CCN2C(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC 12344936 YOIMKBSPZFRUFP-QHCPKHFHSA-N 435.524 4.768 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)c2n1 12543274 GVRFALHXCGJLKK-ZDUSSCGKSA-N 444.318 4.993 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)c3ccc(F)cc3)o2)c1 12553378 JNBMNKNTXCUCKI-CQSZACIVSA-N 435.546 4.760 0 40 IJAB C[C@H](C1CC1)N(C)C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 12785512 IBCKJEBNSDZDKF-GFCCVEGCSA-N 427.353 4.665 0 40 IJAB Cc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2c(C)cccc2C)c1 12871507 JUUXIZOBCVULTC-QHCPKHFHSA-N 448.592 4.910 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(O)cc1)N(c1nnc(CC(C)C)s1)C3=O 13758997 XPSWKAUBEFRVDJ-FQEVSTJZSA-N 447.516 4.607 0 40 IJAB FC(F)(F)c1cc(Cl)c2nnc(SCCCc3nc(-c4ccncc4)no3)n2c1 14729473 IVZCSILJKVXZRX-UHFFFAOYSA-N 440.838 4.571 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 14739237 XIFYJMCZBKNFQI-UHFFFAOYSA-N 436.577 4.948 0 40 IJAB O=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1ccc2c(c1)OC1(CCCCC1)O2 14812528 MWJBMMFQAVPQOC-FMIVXFBMSA-N 444.487 4.862 0 40 IJAB Cc1cc(NCC2CCN(Cc3ccccc3Cl)CC2)n2nc(-c3ccco3)nc2n1 15780390 BSILYCOPLKAASE-UHFFFAOYSA-N 436.947 4.670 0 40 IJAB CC(=O)N1N=C(c2ccc(F)cc2)Sc2c1nc(-c1ccc(Cl)cc1)n2C(C)=O 16778031 QINIDIPRZDIMLY-UHFFFAOYSA-N 428.876 4.823 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)CC1 18210628 JKDSPMMBEZXWDZ-UHFFFAOYSA-N 433.596 4.832 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CCC2CCCC2)C1 19591068 LBXUSHHXHZXUJL-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB CN(C)c1ncc(-c2cccc(Cl)c2)c(C2CCN(C(=O)C[C@@H]3CCCCO3)CC2)n1 19695334 RUVLHCVNGSTEEZ-FQEVSTJZSA-N 442.991 4.528 0 40 IJAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(I)cc1 20138354 CHSFXWXVRCCJRU-UHFFFAOYSA-N 433.245 4.604 0 40 IJAB CCOC(=O)c1c(NC(=O)COCc2cc(-c3cccs3)on2)sc2c1CCCC2 20168342 GPHHVYSLTJUWDV-UHFFFAOYSA-N 446.550 4.675 0 40 IJAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCC(C)CC2)o1 21659850 NLIMAYZKFIDJJP-SFHVURJKSA-N 428.916 4.551 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(F)cc2)cc1 22277131 ZZUUNLAHZSWFDE-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)c1ccccc1Br 23525932 LXGUTKWIITZLGM-OXJNMPFZSA-N 431.374 4.779 0 40 IJAB CSc1ccc(CN(C)C(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1 23531249 FZEMYLUBTIECLI-HUUFRCNWSA-N 428.642 4.724 0 40 IJAB O[C@H](COC(c1ccccc1)c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1 23873135 VRJIARCVQYLUSK-VWLOTQADSA-N 436.983 4.629 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)cc1 24775552 RDWZHSSNUYFASO-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCc1nc(C)c2c(C)c(C(=O)N3CCC[C@H]3c3ccc(OC)c(OC)c3)sc2n1 26363309 IMIWITBERKLQPU-INIZCTEOSA-N 425.554 4.865 0 40 IJAB C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1nnc(-c2ccccc2)o1 28806868 ONDVABNTZPLDMT-QGZVFWFLSA-N 437.459 4.902 0 40 IJAB Nc1c(Cl)cc(NC(=O)c2ccc(-n3cc(Br)cn3)cc2)cc1Cl 31602935 QHHHNQZICLWONL-UHFFFAOYSA-N 426.101 4.776 0 40 IJAB Clc1ccc2c(c1)C(c1ccccc1Cl)=NCC(SCCN1CCOCC1)=N2 31772255 QPYMREWYBUWOLY-UHFFFAOYSA-N 434.392 4.940 0 40 IJAB Cc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)c2cnn(Cc3cccs3)c2n1 32908833 AGDDIXSTBHRJKJ-UHFFFAOYSA-N 446.561 4.544 0 40 IJAB CC(C)NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 35897804 YXMIWLIDRUYDAM-PMPSAXMXSA-N 446.613 4.643 0 40 IJAB CCn1nc(C)c(CN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)c1C 36613309 NUTLXYPVLHBFNT-UHFFFAOYSA-N 444.583 4.840 0 40 IJAB CC(C)(C)c1ccc(Cn2cnc3c(cnn3-c3ccc(Br)cc3)c2=O)cc1 67257914 HMLRQEFYHGUPCD-UHFFFAOYSA-N 437.341 4.691 0 40 IJAB COc1ccc([C@H]2Cc3cc(C(=O)Nc4ccc5oc(=O)ccc5c4)ccc3C(=O)O2)cc1 67320992 NOCXGHIHBATSAG-HSZRJFAPSA-N 441.439 4.508 0 40 IJAB FC(F)(F)c1cccc(C2(c3nnc(-c4ccc5c(c4)OCCO5)o3)CCOCC2)c1 71889797 IMLPQBMIWNJCNP-UHFFFAOYSA-N 432.398 4.623 0 40 IJAB O=C(CN1CCC[C@H]1c1ccc(Nc2ccc(F)cn2)cn1)Nc1ccc2ncccc2c1 72353209 MDIKHTJAIUYXAV-QHCPKHFHSA-N 442.498 4.683 0 40 IJAB COc1cc(C(=O)N(CCNC(C)=O)Cc2ccccc2)cc(Cl)c1OCCC(C)C 78815120 GZLFAFQOPPDGDL-UHFFFAOYSA-N 446.975 4.552 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 95949699 KHDFVMNZZGFNHI-OAQYLSRUSA-N 441.575 4.623 0 40 IJAB CC[C@H](C(=O)Nc1c(C)cccc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220690926 IDUDDMJQQYVUJB-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CN(c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccccc1 222763796 CYUQYFPWVXYMKP-UHFFFAOYSA-N 430.529 4.595 0 40 IJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 222849819 ZAGLBDBUQGPSKD-FQEVSTJZSA-N 425.916 4.743 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 223316974 JIMFJYRBTHGHEF-VWLOTQADSA-N 448.994 4.967 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1-c1nccs1 223847262 UZMBMSVCLTXEKY-RTWAWAEBSA-N 447.589 4.828 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223875724 VMACXGSPMVGKJL-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1cc(C)cc(C)c1C 224282095 ONMTWJBGCKRQKU-UHFFFAOYSA-N 433.504 4.858 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3ccc(C)cc3)c2)cc1 224349655 XVKKVFJCOWIFLF-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224749986 RJUCIKKNGNUPRZ-LJQANCHMSA-N 442.987 4.893 0 40 IJAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224766775 CDPKHSBGOULLJR-AREMUKBSSA-N 428.576 4.702 0 40 IJAB Cn1c(=O)sc2cc(NC(=O)COc3ccc(C(C)(C)C)cc3Br)ccc21 225046805 LVDCYJIQAASWOE-UHFFFAOYSA-N 449.370 4.678 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)n1cc(C=O)c2ccccc21 226367230 JZMUJNAWEJBEMN-UHFFFAOYSA-N 437.087 4.676 0 40 IJAB COc1ccc(CCN[C@@H]2CCN(Cc3ccccc3)C[C@H]2c2ccccc2)cc1OC 247915624 MFFBDBNJEMASCK-IZZNHLLZSA-N 430.592 4.894 0 40 IJAB COc1ccccc1O[C@@H](C)C(=O)NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2C)CC1 257274713 NMIMXNYUOOAIOC-UFYCRDLUSA-N 448.567 4.646 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)c2ccno2)CC1 257279148 OFESMBTZRLKNJL-WKILWMFISA-N 425.554 4.731 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)[C@H](C)c3ccccc3)CC2)on1 257301426 RYKDUZQQOGTYDL-SFHLNBCPSA-N 447.583 4.700 0 40 IJAB COc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1NC(=O)c1ccc(C)cc1 408585587 GQJLMXRPVPMYBS-UHFFFAOYSA-N 430.570 4.647 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2c(C)cccc2CC)cc1OC 408618856 HIBIRTRRPTYIBP-UHFFFAOYSA-N 439.293 4.822 0 40 IJAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)cc1 408636957 DMDDIQGNKXSZNV-UHFFFAOYSA-N 437.308 4.733 0 40 IJAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408640785 IUDPUPGJDPNWRL-AWEZNQCLSA-N 435.749 4.965 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F)Nc1ccccc1Cl 408661067 AVFJQNGLVZXXGC-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1O[C@@H](C)CC 409240664 LRUOTZDSMXZUDA-VLURKWGBSA-N 427.950 4.989 0 40 IJAB CC(C)c1cc(NC(=O)N[C@H](Cn2ccccc2=O)c2ccccc2)n(-c2ccccc2)n1 565980721 LMFBCYQLPSKZKC-HSZRJFAPSA-N 441.535 4.720 0 40 IJAB Cn1ccnc1[C@H](CC(=O)N[C@H](c1ccccc1)c1ccc2c(c1)CCCO2)C(F)(F)F 579337039 YWXLINFSBMLISU-SIKLNZKXSA-N 443.469 4.687 0 40 IJAB CCOC(=O)C1CCN(c2c3c(nc4cc(-c5ccc(Cl)cc5)nn24)CCCC3)CC1 1341504 WRVWGEJLYAZHMR-UHFFFAOYSA-N 438.959 4.708 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5cccnc5)n4)ccc32)cc1 1354501 AZOVYUJCCKBDRA-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB Cc1oc2cc(OCC(=O)OC(C)C)ccc2c(=O)c1-c1ccc(Br)cc1 1464222 KDYLMMDEBDTKTH-UHFFFAOYSA-N 431.282 4.861 0 40 IJAB biogenic CCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1748245 SPNAPBNGJZLXFU-UHFFFAOYSA-N 436.382 4.819 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(Cc3cccs3)c3nc4ccccc4nc23)c1 2440220 WEJDFYUMFUFFIV-UHFFFAOYSA-N 448.573 4.726 0 40 IJAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCCC2)Nc1ccc(F)c(Cl)c1 2698733 SLQYQVCQCGICMK-UHFFFAOYSA-N 427.907 4.800 0 40 IJAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)Nc1c(F)cccc1F 3234572 JKOQMLWXYBFJAX-UHFFFAOYSA-N 439.443 4.675 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1 4056353 USRRMYRHBGLLMG-UHFFFAOYSA-N 432.307 4.619 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCCC(C)C)n2[C@H]2CCCC[C@@H]2C)cc1 5830230 WCJSQYATMBZVJM-PXNSSMCTSA-N 430.618 4.959 0 40 IJAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3CCCCCC3)c(=O)[nH]c2c1 6301831 RAJGDZSWRHSMOK-HSZRJFAPSA-N 434.588 4.602 0 40 IJAB O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(Br)cc1 8434840 GVFZLMWJZPRSFX-MRXNPFEDSA-N 447.638 4.712 0 40 IJAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)ccc1OC 8605198 FLVSYSQCTHMWMM-UHFFFAOYSA-N 431.535 4.628 0 40 IJAB aggregator C[C@H]1CCc2c(sc3nc(SCC(=O)N[C@H](C)CCc4ccccc4)nc(N)c23)C1 8741164 SAKWQXRIFVXULW-LSDHHAIUSA-N 440.638 4.628 0 40 IJAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc5ccccc5c4)c(=O)c23)cc1 9040928 PZGWLESXCNGKOV-UHFFFAOYSA-N 441.512 4.926 0 40 IJAB CCCCSc1nc(N2CCN(CC)CC2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 9184835 XCBPVZHKNDBWAD-QFIPXVFZSA-N 434.675 4.967 0 40 IJAB Cc1oc2cc(OCC(=O)NCc3cccs3)ccc2c(=O)c1Oc1ccc(F)cc1 9591789 WCFMQVZJDAJCEF-UHFFFAOYSA-N 439.464 4.790 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccccc21)c1ccc(Br)s1 9926009 QADULBYYUREJRP-IBGZPJMESA-N 448.363 4.580 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)CC1 10010686 GJBYQWNEXRUUFZ-UHFFFAOYSA-N 433.596 4.832 0 40 IJAB O=C(CNc1ccccc1I)N[C@H](c1ccccc1)c1cccs1 10179490 DHLAHSVAKOKMSA-LJQANCHMSA-N 448.329 4.670 0 40 IJAB CCCCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc(OC)cc2)c2ccccc21 12420109 OJLXGWZFCKMODP-AREMUKBSSA-N 427.504 4.767 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCc4sccc4[C@@H]3C)c2)c1 12561138 KABODHAYFHHEEQ-INIZCTEOSA-N 426.563 4.617 0 40 IJAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1cccc(Br)c1 12770676 GMJCVXOLTMVSAF-UHFFFAOYSA-N 446.351 4.588 0 40 IJAB CCOc1ccccc1C(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 12771109 FFHDVVBMHNCGEM-UHFFFAOYSA-N 428.532 4.805 0 40 IJAB CC(C)n1ncc2cc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cnc21 12823067 QTCWFEQQKTYREY-UHFFFAOYSA-N 426.473 4.544 0 40 IJAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nc2ccccc2[nH]1 13134057 VUWYPLOHNSWKOZ-UHFFFAOYSA-N 427.507 4.792 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)o1)c1ccc(Br)cc1 13134083 GNRAIYVRPVZZKX-LLVKDONJSA-N 436.306 4.608 0 40 IJAB CC(C)n1c(C(=O)O[C@H](C(=O)NCc2ccccc2)c2cccnc2)cc2sccc21 13561550 VUQUCYWBMSXHBF-QFIPXVFZSA-N 433.533 4.893 0 40 IJAB Cn1c(CCC(=O)Nc2ccccc2SCc2ccccc2)nc2ccccc2c1=O 14171356 JZKBHTDPTBPQAX-UHFFFAOYSA-N 429.545 4.797 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2cnc3cc(C)c(C)cc32)cc1 14360949 YCDOFLXLDGNZSM-UHFFFAOYSA-N 428.492 4.553 0 40 IJAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCC(C)CC2)o1 15860524 GVAVQSQBMCHJIS-LJQANCHMSA-N 442.943 4.859 0 40 IJAB O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cccc(-n2cnnc2)n1 15867169 FRJNTANZTUVRTN-UHFFFAOYSA-N 432.443 4.876 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1 16047942 NPRSJMYMGQZHRA-UHFFFAOYSA-N 429.350 4.714 0 40 IJAB Cc1c(C(=O)N2CCC(c3cc(C(=O)N4CCC(C)CC4)on3)CC2)oc2ccccc12 19566038 IVOUPUIRELBEJJ-UHFFFAOYSA-N 435.524 4.621 0 40 IJAB COc1ccc(OCCc2sc([C@]3(O)CCCN(C4CCCC4)CC3)nc2C)cc1 19705415 VFEANWSPPNDWNJ-DEOSSOPVSA-N 430.614 4.698 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)Cc2ccccc2)ncc1C(=O)Nc1ccc(Cl)cc1 19754187 CFPHFEHSTDTUOJ-JOCHJYFZSA-N 448.954 4.987 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1 19880252 OOUHZBUAVKCDGA-UHFFFAOYSA-N 449.392 4.925 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21017095 FVRHPUJEYXRXNY-UHFFFAOYSA-N 440.522 4.763 0 40 IJAB COc1ccc(Br)c(C(=O)O[C@H](C)C(=O)Nc2cccc3ccccc23)c1 21141235 OIZQYMPQOAGEKB-CYBMUJFWSA-N 428.282 4.795 0 40 IJAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1)c1ccc(OC)cc1 22516247 QFMKTPLNYMAYRQ-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 22517902 XEHKKTDXEVASCQ-UHFFFAOYSA-N 429.549 4.682 0 40 IJAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)c2cccc(C)c2)CC1 23181761 QGFLNGCVAWSCID-NBGIEHNGSA-N 449.620 4.747 0 40 IJAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCC[C@@H]1c1cccs1 23936645 DLOZVYURQJFVFG-JOCHJYFZSA-N 445.588 4.619 0 40 IJAB CCCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC(C)C)cc1OC 28290284 VYZRDLAMFWDXAT-NRFANRHFSA-N 434.602 4.646 0 40 IJAB Cc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)C2)cc1 32101140 WBAQJCLSCLOBDC-GOSISDBHSA-N 447.240 4.568 0 40 IJAB CCc1c(C)sc2c1c1nc(Cc3ccccc3)nn1c(=O)n2CCc1ccccc1 32101957 BNBGBLVKXVRNMM-UHFFFAOYSA-N 428.561 4.810 0 40 IJAB COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1O 32789365 HVIYSJMFYZZKIK-DHDCSXOGSA-N 436.352 4.878 0 40 IJAB Cc1nc2cc(NC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)ccc2n1-c1ccccc1 32971814 JTTUTIVQVGKIDA-HXUWFJFHSA-N 447.926 4.726 0 40 IJAB CSCC[C@@H](NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1nc2ccccc2[nH]1 32990906 XRJRISUHKHKYQY-MRXNPFEDSA-N 447.486 4.542 0 40 IJAB CCOc1ccc(NC(=O)COc2cccc(-c3noc(-c4cccc(OC)c4)n3)c2)cc1 33327394 DTCOWYBZLMGTKR-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccccc1F 35291489 IGIXKTWQTRUHDO-NRFANRHFSA-N 438.528 4.514 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 36719629 YREZQDQNYOVKIQ-IRLDBZIGSA-N 435.593 4.843 0 40 IJAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CCc1ncc(-c2ccccc2Cl)o1 40056810 PCIRTDVEOLIAQK-OAHLLOKOSA-N 446.956 4.551 0 40 IJAB Cc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(F)cc4)nc23)cc1C 40484829 FPFWNGJZZOXKOA-UHFFFAOYSA-N 440.478 4.711 0 40 IJAB O=C(Nc1ccc(Oc2cccc(F)c2)nc1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 48230853 ZOURCYLPRUGMIM-QGZVFWFLSA-N 437.446 4.643 0 40 IJAB O=C(Cc1ccccn1)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72357946 DFVKKZRQMIIZEW-JOCHJYFZSA-N 425.454 4.992 0 40 IJAB CCc1ncc(CN2CCC(c3cncc(-c4cccc(C(F)(F)F)c4)n3)CC2)cn1 72359805 VXZVBWGVYXAODA-UHFFFAOYSA-N 427.474 4.894 0 40 IJAB Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)n1 72374997 YJHOEBHVVJJPHW-HXUWFJFHSA-N 440.551 4.744 0 40 IJAB CCC(CC)C(=O)N1CCC(N[C@@H]2CCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 95979802 KICFIIUOFUOIHQ-BDTNDASRSA-N 435.653 4.571 0 40 IJAB Ic1ccccc1-c1nn2c(-c3cc4ccccc4o3)nnc2s1 96193794 JTGCWCDVWGWNGW-UHFFFAOYSA-N 444.257 4.871 0 40 IJAB CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102345444 NYGGRSQZLHLJPK-DKKFBQAASA-N 439.533 4.752 0 40 IJAB C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 118932706 NTIXPPFPXLYJCT-RCIFDGCYSA-N 436.677 4.525 0 40 IJAB O=C(Nc1ccccc1OC(F)(F)F)/C(=C/c1ccccc1)NC(=O)c1ccccc1 215714818 WEQYZUIJSQDTGA-CYVLTUHYSA-N 426.394 4.995 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 223239488 NGECGMFEAHGPMW-INIZCTEOSA-N 436.980 4.905 0 40 IJAB COc1ccc(CN(C(=O)C(C)C)[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1 223271985 GACPYHYMVNSFJJ-AREMUKBSSA-N 444.575 4.608 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 223437761 XFZZKFMBQIRCSY-NRFANRHFSA-N 448.966 4.888 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224229989 MDSWVTLTZWZYLZ-IBGZPJMESA-N 430.976 4.689 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224231123 DAKGVXIFQGVFOA-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)cc1Cl 224561321 KYYUEMGFCFRYRW-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 224612238 PPOKXAJTCDMAFO-GOTSBHOMSA-N 430.508 4.894 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 224631362 JDVXAPJERYSBQA-QHCPKHFHSA-N 426.626 4.975 0 40 IJAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1C1CCCC1 225031913 MVULOEQZTFWOGT-XZOQPEGZSA-N 446.576 4.574 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 225169022 GMCHDCNSDOTSJK-OALUTQOASA-N 430.976 4.668 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 225274897 SVFHPQFSINQBTN-QFIPXVFZSA-N 430.589 4.783 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225516473 XYGLXNNHHPOPTP-VWLOTQADSA-N 446.616 4.696 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc([C@@H](C)O)cc1 226273275 QWORZNWTWJNHHX-SECBINFHSA-N 429.108 4.526 0 40 IJAB Cc1cccc(CN2CCC(Cc3cccc(-c4ccccc4)c3)(C(=O)N(C)C)CC2)n1 257264427 LUHWUKSTTJYBMZ-UHFFFAOYSA-N 427.592 4.970 0 40 IJAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(C)ccc2OCC(=O)O)C1 257285498 PHKSEOYBCINMRB-XJUOHMSHSA-N 431.916 4.599 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408593839 NQHZPYQQMDDRQO-QHCPKHFHSA-N 436.577 4.647 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1 409206105 VEVQETMFJZUFND-PXLXIMEGSA-N 428.488 4.757 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(N(C)C)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409348968 QWBWJHKVKYNMEV-CEQIKUNHSA-N 425.495 4.668 0 40 IJAB Cc1ccc(CN2CCC(N3C(=O)NCCc4ccccc4[C@H]3c3ccccc3)CC2)o1 1615530245 UJZXLJPYQBAQRD-AREMUKBSSA-N 429.564 4.910 0 40 IJAB COc1ccccc1-c1nn(CNc2ccc(I)cc2)c(=S)o1 712242 ZCHGLYQYLRNGOT-UHFFFAOYSA-N 439.278 4.555 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)CC2=O)cc1 712379 ILTBGFBWKKNKCG-QHCPKHFHSA-N 427.500 4.695 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)c(C)c1 923638 YTKPWECGTUTGBA-UHFFFAOYSA-N 443.576 4.930 0 40 IJAB CCc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1365748 KEVHQPNOBYTYJQ-HXUWFJFHSA-N 433.474 4.730 0 40 IJAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2151983 JVSGGFUSVMNQTN-HXUWFJFHSA-N 437.492 4.719 0 40 IJAB biogenic CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 2265793 JYSBCZFXMLRMNM-UHFFFAOYSA-N 438.484 4.712 0 40 IJAB CCOc1ccc2nc(NC(=O)COc3ccc(C(=O)c4ccccc4)cc3)sc2c1 2644938 PPZURTDQGWCQJP-UHFFFAOYSA-N 432.501 4.944 0 40 IJAB COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(Br)cc1F 3349585 JGEAFBDVQIELKK-UHFFFAOYSA-N 432.245 4.546 0 40 IJAB COc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(SC)cc4)c(=O)n2C3)cc1 4237316 NUZABJNQXLGKKC-PZJWPPBQSA-N 432.589 4.865 0 40 IJAB biogenic,in-vitro CCn1c(S[C@H](C)C(=O)NC2CC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 8724754 QCJITYPDJFJOPZ-MRXNPFEDSA-N 443.576 4.939 0 40 IJAB COc1ccc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 8748518 NANCRMOZXVGFSI-QHCPKHFHSA-N 434.561 4.852 0 40 IJAB Cc1cccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Sc2ccccc2)c1C 8770792 AWLTVUFHJYZIGC-UHFFFAOYSA-N 433.577 4.964 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8851945 FRZHZBGIOXDZGL-CQSZACIVSA-N 441.553 4.533 0 40 IJAB COc1cccc(-n2c(SCc3cn4cc(Cl)ccc4n3)nc3ccccc3c2=O)c1 9166799 YTOSSQGIMKBGHD-UHFFFAOYSA-N 448.935 4.988 0 40 IJAB O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1ccc(F)cc1 9371654 PAKIMQCYJXEJKK-OAQYLSRUSA-N 439.870 4.959 0 40 IJAB Cn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1c[nH]c2ccccc12 9382269 USQVKDATEXXXBU-UHFFFAOYSA-N 445.592 4.537 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)o1 9499945 NIPXPXVXVSESJY-UHFFFAOYSA-N 427.482 4.800 0 40 IJAB O=C(COc1ccc(Br)cc1CO)Nc1ccc(Cl)c(C(F)(F)F)c1 9508599 XYZRMZROMATKFR-UHFFFAOYSA-N 438.627 4.631 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCCCC(=O)c2cccs2)c1 10022688 ZURWHCWPMSSURT-UHFFFAOYSA-N 449.594 4.521 0 40 IJAB COc1cc(/C=C/C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc2c1OCCO2 10025221 TVILQWMZXJINLY-BBVFFXRHSA-N 436.533 4.843 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCC[C@@H]2CCCC[C@H]21 10109591 SFZMVWHONSOLBC-RBBKRZOGSA-N 447.608 4.662 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2cc(Cl)ccc2C)cc1 10285619 YGPJVZPIMIEZTG-UHFFFAOYSA-N 442.968 4.815 0 40 IJAB O=c1[nH]c(CN(Cc2ccccc2)C(=S)Nc2cccc(Cl)c2)nc2ccccc12 10946124 ZXJLESXBXMVLDO-UHFFFAOYSA-N 434.952 4.976 0 40 IJAB CCOc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1)N1N=C(c3cccnc3)C[C@@H]21 11851601 KCIHHYYDCRDIMW-NBGIEHNGSA-N 431.492 4.740 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCCCS2(=O)=O)cc1Cl 11999206 HNQYFBODBIVUTH-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1 12630807 YKAIHJLGXPZVKJ-JOCHJYFZSA-N 449.576 4.607 0 40 IJAB biogenic Cc1cc(C(=O)COc2cccc3c2CCC[C@@H]3O)c(C)n1C[C@H]1COc2ccccc2O1 12786840 YJVDDRGFRSEAAO-CVDCTZTESA-N 447.531 4.576 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2csnn2)cc1 12871558 QIJGZVOTFXJMCO-QHCPKHFHSA-N 448.592 4.679 0 40 IJAB COc1cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc(OC)c1Br 12998576 RRWDZFCYTPGRQT-LLVKDONJSA-N 435.343 4.909 0 40 IJAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)nn2)n1 13009677 CPCHTRAOWUYPQA-UHFFFAOYSA-N 438.413 4.985 0 40 IJAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1Cl 13609612 GFJFLTAZDXQXTO-UHFFFAOYSA-N 448.862 4.818 0 40 IJAB C[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13647097 PMHZRGGNSQXKHV-HOTGVXAUSA-N 437.005 4.669 0 40 IJAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cccc2ccccc12 14269286 YZRWKUUYNFZJLR-UHFFFAOYSA-N 447.589 4.544 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)c(C)c1 14398026 PEJFIYHOCMPEAE-UHFFFAOYSA-N 438.549 4.902 0 40 IJAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1O 16161825 NHOMHURYLDOWHV-OWMRDYPQSA-N 449.370 4.715 0 40 IJAB CCOc1ccccc1NC(=O)c1sc(=S)n(-c2ccc(OC)cc2OC)c1N 17316091 APSJXNLHZSABRU-UHFFFAOYSA-N 431.539 4.519 0 40 IJAB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(COc2ccccc2)cc1 19632717 SRMLHPDKAVSMGH-UHFFFAOYSA-N 440.908 4.744 0 40 IJAB Cc1nc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cs1 19687446 XGDCEUVRNJQVJA-IBGZPJMESA-N 441.988 4.534 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)s1 19689363 YFRRBYWMVQBSFN-SFHVURJKSA-N 441.988 4.914 0 40 IJAB O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12 20397483 CJMMBUSNZYNGGW-OAQYLSRUSA-N 446.576 4.580 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1Cl 20610805 ONZUAFSJRPCHNC-UHFFFAOYSA-N 427.291 4.917 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(Cl)c2)n2c1nc1ccccc12 20638410 XGYVWIHICWWXPS-PMACEKPBSA-N 425.916 4.605 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)Nc4ccc(F)cc4)[nH]c(=O)c23)C1 21882541 VITXIYNFHAZASP-ZDUSSCGKSA-N 427.545 4.846 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 22405913 XMZCQEPDRPLNJD-UHFFFAOYSA-N 432.904 4.770 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 22907884 XKBUTLKAGHUAHL-FQEVSTJZSA-N 426.969 4.940 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1C(=O)N1CCCCCC1 26120563 HULQXVQLWYQLNS-UHFFFAOYSA-N 440.537 4.504 0 40 IJAB O=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(Cc2cccc3ccccc23)CC1 32093161 WNYAWGCDQLZISA-DEOSSOPVSA-N 433.939 4.918 0 40 IJAB Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc(S(=O)(=O)C4CCCC4)cc3)s2)o1 33172342 UGIRRANVOKWRJS-UHFFFAOYSA-N 430.551 4.989 0 40 IJAB CCOc1ccccc1CNC(=O)c1ccc(Oc2nccnc2N2CCCCC2)cc1 33296680 MFJGMPUYNSWXAC-UHFFFAOYSA-N 432.524 4.588 0 40 IJAB FC(F)(F)c1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1 33413017 LKRHKODXXZRTOB-UHFFFAOYSA-N 435.471 4.823 0 40 IJAB COc1ccc(C(=O)c2cnc3ccc(F)cc3c2N2CCN(c3ccccc3)CC2)cc1 36370366 ZDPXIXIIOAHKIE-UHFFFAOYSA-N 441.506 4.940 0 40 IJAB CCCCOc1ccc(NC(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 43984026 BIHDBCUGSOTQIL-UHFFFAOYSA-N 425.529 4.898 0 40 IJAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44948912 HQOLUVLCQJNKBA-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(-c2nc(C3CC3)no2)cn1 49405587 HQALDRSXKDWUMQ-UHFFFAOYSA-N 430.917 4.710 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCc1ccccc1Cl 57487327 KDAPQDUXIMZIPK-UHFFFAOYSA-N 427.291 4.828 0 40 IJAB CC(=O)Nc1cccc([C@H](C)NC(=O)c2ccc(-c3cccc(Br)c3)n2C)c1 65494247 IFOSSKQWTOYQKN-AWEZNQCLSA-N 440.341 4.904 0 40 IJAB Cn1c(CCCNc2ncc(-c3cnccn3)c(-c3cccs3)n2)nc2ccccc21 72338764 QVAAVXBKSLIMJD-UHFFFAOYSA-N 427.537 4.594 0 40 IJAB Cc1cc(Cc2cccc(F)c2)cc([C@H]2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1 72353821 PJSWFDOIXYIANG-FQEVSTJZSA-N 438.572 4.703 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@@H]2CCCN(C(=O)CCN(C)c3ccccc3F)C2)n1 72375071 FWGMVUQVBMJFJA-HXUWFJFHSA-N 447.558 4.900 0 40 IJAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1CC 101189826 YLULCLHLGMEADA-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]1[C@H]2C 118936279 IVURHZJIYJKPLX-LATRQPAWSA-N 432.645 4.765 0 40 IJAB Cc1cc(OCC(=O)NCCSCc2ccccc2Cl)ccc1Br 218821561 NWMXYICNKGXYMX-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1N1CCCCS1(=O)=O 222569860 GQLFCEZTGWXZES-UHFFFAOYSA-N 436.533 4.970 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 222669863 CYSRFAPKRAFOIZ-OAHLLOKOSA-N 445.346 4.689 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C 223106266 UWZFBTKSHREAQX-SNVBAGLBSA-N 447.716 4.795 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223318221 XNVOZNKQAQIAFU-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 223791768 IPUNIOOPNGPROW-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223868168 PDUOMKLPMGDHKO-XZOQPEGZSA-N 430.508 4.894 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)NCCCc1cccc2ccccc12 224320099 XIJAGCLFZUSMCM-UHFFFAOYSA-N 434.355 4.522 0 40 IJAB CCC[C@@H](C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224347313 DKULKDMMVVXJSV-CYBMUJFWSA-N 429.369 4.737 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 224590073 NBCIWSPSIDUTER-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1 224789466 FRMMLBOLGWYYSU-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 225213222 KRFMLODKNZVSLL-OALUTQOASA-N 430.589 4.948 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(Cl)c3)no2)cc1 225809668 FPNVSEMPFALDLU-UHFFFAOYSA-N 427.888 4.918 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)N[C@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 260587884 BRKWEZCGTOOPIK-DHIUTWEWSA-N 446.613 4.514 0 40 IJAB COC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(Cl)cc3)cc3ccccn23)cc1 408620360 MAMUMIUMTISPIN-UHFFFAOYSA-N 432.863 4.868 0 40 IJAB C[C@@H](NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)c1ccccc1 408663924 PRODDBHMHRAPOJ-HXUWFJFHSA-N 430.504 4.552 0 40 IJAB O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CCOc1ccc(F)cc1 409051380 CWINQJMYXIVWLW-DHDCSXOGSA-N 428.268 4.953 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 409159536 NJDNUXKSHFYOAR-INIZCTEOSA-N 440.569 4.565 0 40 IJAB CC(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 409341877 GANOYIBGFADAGV-UHFFFAOYSA-N 436.533 4.570 0 40 IJAB COc1cccc(/C=C(/CC(=O)N(C)[C@H]2CCN(C3CC3)C2)c2nc3ccccc3s2)c1 599866229 QZPSABOXTSWTFH-PHJXOXRPSA-N 447.604 4.931 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2ccc(C)cc2)c1C 676490 QBIBQVROKNLQNN-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB COc1ccc(C)cc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCC1)c1cccs1 800244 QUMUPIOMBQRMQX-SFHVURJKSA-N 440.487 4.761 0 40 IJAB O=C1C[C@](/C=C/c2ccccc2)(C(=O)NC2CCCC2)N1c1ccc(C(F)(F)F)cc1 1342104 WINALLQMVAPETP-WOOPDLCSSA-N 428.454 4.953 0 40 IJAB Cc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 1410939 RXIHBSBECPWIHS-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(Sc2ccccc2)n2c1CCC2 1592874 HXJBTLFASWDBBA-UHFFFAOYSA-N 445.585 4.855 0 40 IJAB CSc1nc2c(NCc3ccc(Cl)c(Cl)c3)nc(=O)[nH]c2n1-c1ccccc1 1661458 JCQSTKZKLDIUEL-UHFFFAOYSA-N 432.336 4.750 0 40 IJAB COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)C(C)(C)C)cc1 2444302 HJWZRAQVEAXNSC-UHFFFAOYSA-N 425.554 4.871 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(O)cc2)N1c1nc2ccc(F)cc2s1 2445283 RTABLPSEMBPSDY-HXUWFJFHSA-N 444.443 4.997 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccccc1F 2890298 GYDSTGAGVKRUAT-NRFANRHFSA-N 442.918 4.863 0 40 IJAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NCC(C)C)c4ccccc4n3)ccc2c1 3260150 UIEZTTPGTNEVFC-UHFFFAOYSA-N 442.515 4.993 0 40 IJAB COc1ccc(CN2C[C@H](c3nc4ccccc4n3C[C@H]3CC3(Cl)Cl)CC2=O)cc1 8786962 NXERRXWHPVJMPI-IAGOWNOFSA-N 444.362 4.755 0 40 IJAB CCOc1ccccc1-c1nnc2n1N=C(c1ccc(NC(=O)C(C)C)cc1)[C@H](C)S2 8882396 IZUJUDBEJWTBLA-HNNXBMFYSA-N 435.553 4.685 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(Cl)cc1 9225774 SEGJENHKZZHTMI-QHCPKHFHSA-N 438.911 4.959 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3c(C)cccc3C)CC2=O)cc1 9234560 QLTCPSHRTNKOLN-HXUWFJFHSA-N 441.531 4.856 0 40 IJAB CCCCn1c2ccccc2c2nnc(SCC(=O)c3ccc(NC(C)=O)cc3)nc21 9264054 BOVPTCCZOWPLIQ-UHFFFAOYSA-N 433.537 4.713 0 40 IJAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(Br)c1 9409247 WSYQOUPVROTGPA-HXUWFJFHSA-N 426.314 4.890 0 40 IJAB CCCCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S@@](=O)C3)cc1 9413603 WOLYFZHMUFIUNV-WJOKGBTCSA-N 437.565 4.683 0 40 IJAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4cccc(C)c4C)nn23)cc1 9415224 FEWZHYIGNFULPV-UHFFFAOYSA-N 433.537 4.538 0 40 IJAB COc1cc(/C=C(\Sc2nnc(C)[nH]2)C(=O)O)ccc1OCc1ccc(Cl)cc1 9458479 UQRLKFFOXGSCRL-ZDLGFXPLSA-N 431.901 4.572 0 40 IJAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)c1c[nH]c(C(=O)N2CCCC2)c1 9460425 BFHDYNXYAFCSAZ-UHFFFAOYSA-N 448.573 4.897 0 40 IJAB Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1Cl 9517660 WYCCNPKKWLSVDO-UHFFFAOYSA-N 427.892 4.647 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=S)Nc3cccnc3)c2)c(C)c1 9562871 ACOPSPANJGBPSG-UHFFFAOYSA-N 426.567 4.617 0 40 IJAB COc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(Cl)cc2)cc1OC 9599153 AZXKDSFKOZCGSF-UHFFFAOYSA-N 431.945 4.666 0 40 IJAB O=C(Cn1c(CNC(=O)c2ccccc2)nc2ccccc21)c1ccc(Br)cc1 9613429 BFISRTLYYIEYFH-UHFFFAOYSA-N 448.320 4.612 0 40 IJAB Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c1 9646093 FTRIXNUOIZJZNX-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB O=c1c2ncccc2n(Cc2ccc(Cl)cc2Cl)c(=O)n1Cc1ccc(Cl)cc1 9660713 VMBSBEWSTYSQHA-UHFFFAOYSA-N 446.721 4.615 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(NC(=O)c3cccs3)c2)c(OC)c1 9690128 PUBRNIOEPMSXNR-HXUWFJFHSA-N 436.533 4.995 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N[C@H](C)c3ccccc3)c2Cl)cc1 9811837 UZMACNAHGSUSRA-SJLPKXTDSA-N 439.943 4.624 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 9892960 XJHDTZZREVWGFR-UHFFFAOYSA-N 438.850 4.683 0 40 IJAB CCc1ccccc1NC(=O)CNC(=O)c1cc(Cl)c(OCCC(C)C)c(OC)c1 9982607 ICOJOJXVWUIYQJ-UHFFFAOYSA-N 432.948 4.704 0 40 IJAB C[C@@H](NC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10275854 NMOQYCLSSUOZAV-HZPDHXFCSA-N 437.005 4.669 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Cl)cc1Cl)S(C)(=O)=O 10338883 COAFRQZHKJPLRF-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC(C)c1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 10449036 XRTONWUKWANTCY-UHFFFAOYSA-N 434.561 4.595 0 40 IJAB COc1ccc(-c2cc(NS(=O)(=O)c3ccc(C(C)=O)cc3)ccc2OC(F)F)cc1 10515744 FIGQRDRDPLSKBB-UHFFFAOYSA-N 447.459 4.967 0 40 IJAB COc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(c2=O)SCC3)cc1OC 12140708 SAVLBMMYZYXWGT-UHFFFAOYSA-N 446.981 4.844 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12604368 RXKJABFNAGNCAN-GJZGRUSLSA-N 435.446 4.790 0 40 IJAB COc1ccc([C@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c2ccccc2)cc1 12697856 KLQZOXXBTAZQSK-NTKDMRAZSA-N 434.923 4.607 0 40 IJAB COc1cc(-c2nnc(SCc3cccc(Br)c3)o2)cc(OC)c1OC 12773174 BALMZIWOIFMJGZ-UHFFFAOYSA-N 437.315 4.817 0 40 IJAB Cc1ccc([C@@H](NCC(=O)Nc2ccccc2C(=O)NC2CC2)c2ccccc2)cc1C 12792157 SEWYOTYWKNPJPT-SANMLTNESA-N 427.548 4.513 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 13674753 VQGDVTPQTMNEHH-KRWDZBQOSA-N 440.952 4.513 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4Cl)cc3n2)cc1 13842566 RTEVBWAANKNNBI-UHFFFAOYSA-N 434.931 4.876 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nc(O)c(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1 13957192 VPEZPSSFPSNFMT-UHFFFAOYSA-N 443.956 4.574 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCOc2ccccc2F)cc1 14014270 WMEYAPCFNYNPNE-UHFFFAOYSA-N 445.494 4.555 0 40 IJAB CN(Cc1ccc(C(F)(F)F)cc1)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 14241288 XBGHATDRSCXNPM-UHFFFAOYSA-N 425.495 4.622 0 40 IJAB Cc1csc(N(C(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c2ccccc2)n1 14586697 GUOQBQLFIMPPBE-UHFFFAOYSA-N 438.530 4.997 0 40 IJAB CCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(SC)cc5)no4)ccn3n2)cc1 16842359 CJHWUBBUWCJJRA-UHFFFAOYSA-N 443.532 4.546 0 40 IJAB COc1cccc(CNC(=O)CSc2ncc(-c3ccc(Br)cc3)o2)c1 16960338 RWTAOEZGYKNTLR-UHFFFAOYSA-N 433.327 4.521 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2C)c1 17098508 XXMSNSHDHHNTGR-UHFFFAOYSA-N 433.533 4.691 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)Cc1ncc(-c2ccc(F)cc2)o1 17285722 XEHVFPZLBWTJNM-UHFFFAOYSA-N 432.293 4.622 0 40 IJAB Cc1nccn1CCC(=O)N1CCC[C@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 19288037 VHNKKANGPUHKKI-HNNXBMFYSA-N 449.477 4.666 0 40 IJAB CC(C)Oc1ccc(CN2CCC([C@@H](NC(=O)c3ccccn3)c3ccccn3)CC2)cc1 19450598 GSDNGJBNYBGPSZ-AREMUKBSSA-N 444.579 4.647 0 40 IJAB C[C@@H]1Cc2cc(CN3CCC([C@H](NC(=O)c4cccs4)c4ccccn4)CC3)ccc2O1 19498179 USYBJAWRWPWPSO-CJAUYULYSA-N 447.604 4.850 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2ccccc2)C1 19528908 FWQXKDNEVYIAHZ-AREMUKBSSA-N 432.589 4.555 0 40 IJAB COc1ccccc1CCC(=O)N1CCC[C@@H](c2noc3nc(C)cc(C(F)(F)F)c23)C1 19568651 PJZFQYJJKVBVRL-MRXNPFEDSA-N 447.457 4.897 0 40 IJAB COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCN(Cc3ccccc3)CC2)cc1 20218809 ZDJWLFOBIIECEV-UHFFFAOYSA-N 449.620 4.944 0 40 IJAB O=C(O)c1cccc2cccc(C(=O)Nc3nnc(-c4ccc(Br)cc4)o3)c12 20496049 PMXCFGIFDKSTAM-UHFFFAOYSA-N 438.237 4.603 0 40 IJAB O=C(Cn1ccc2cc(Br)ccc21)N1CCC(O)(c2ccc(Cl)cc2)CC1 20733068 CRUYLWJNSSHVCP-UHFFFAOYSA-N 447.760 4.567 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)cc1 21195271 BFOJYEMRUFNGJH-UHFFFAOYSA-N 440.609 4.851 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 22274211 JEYGBOLLLWBMKW-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCCCNc1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)s1 23882262 LQNSHVHXKPELEG-UHFFFAOYSA-N 426.365 4.855 0 40 IJAB CCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc21 26121276 NUKHBAIIUXATOD-UHFFFAOYSA-N 436.556 4.558 0 40 IJAB CCn1c2ccccc2c2nnc(SCc3cc(=O)n4c(n3)sc3ccccc34)nc21 32721592 AIFJVWLYFIUVNJ-UHFFFAOYSA-N 444.545 4.514 0 40 IJAB COc1cccc(CSc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1 32985520 VOSUHRXEVICLED-UHFFFAOYSA-N 446.507 4.533 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)Nc3cccc(-c4nc(-c5ccccc5)no4)c3)CC2=O)cc1 33012730 PSZVFXQTVSCRNE-HXUWFJFHSA-N 438.487 4.704 0 40 IJAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1cc2c(s1)CCC2 34767658 VABWDVOLNXXULO-UHFFFAOYSA-N 448.953 4.649 0 40 IJAB O=C(CSc1ncnc2nc(N3CCCCC3)sc12)Nc1ccc(F)c(Cl)c1 35532817 MRIRYWFOYYILOJ-UHFFFAOYSA-N 437.953 4.600 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1cccc(OCc3ccccn3)c1)CC(O)=N2 36354815 FSCJPMXGCYBQDE-GOSISDBHSA-N 446.898 4.722 0 40 IJAB COc1cccc(C[C@@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 38528895 BAQRRKLRSXHSAM-AREMUKBSSA-N 431.488 4.620 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NC(=O)C3(c4ccccc4)CCOCC3)ccc21 38700026 ZEKMAYSXOKVSGR-UHFFFAOYSA-N 440.543 4.967 0 40 IJAB O=C(NCCc1ccccc1F)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 40142356 QYNFPBLTKIZUIH-UHFFFAOYSA-N 430.523 4.704 0 40 IJAB CCc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1OCc1ccccc1 40146919 WDOPSGKNKUBANV-UHFFFAOYSA-N 445.548 4.535 0 40 IJAB COc1cccc(Nc2cc(C(=O)N3CCC[C@H](C)C3)nc3cc(OC)c(OC)cc23)c1 48989335 LHHQBIWBXSNEOU-INIZCTEOSA-N 435.524 4.876 0 40 IJAB COc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3C(=O)O)n2)cc1OC 72370103 FLTDPZXYFRFCRX-WYMLVPIESA-N 443.459 4.526 0 40 IJAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)c1 72377080 BOLBEMGDAQOONK-HSZRJFAPSA-N 441.535 4.512 0 40 IJAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 77200770 CFGOCTFDLHGRCL-UHFFFAOYSA-N 430.382 4.629 0 40 IJAB CN(C)CCN(Cc1cccs1)C(=O)Nc1nnc(C(C)(C)c2ccccc2)s1 79054183 MSAYZIWIACTGNO-UHFFFAOYSA-N 429.615 4.521 0 40 IJAB O=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1 85342744 VJJZPOJICPZIOW-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1)c1nccc(-c2ncc(C(F)(F)F)cc2Cl)n1 91695741 QQXRJXITYPWIKC-UHFFFAOYSA-N 448.253 4.838 0 40 IJAB Cc1cccc(C)c1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115045 JZFYPXAMGCNZCZ-AJHHTPGJSA-N 429.362 4.592 0 40 IJAB O=c1c2ccccc2c2c(O)nc(-c3ccc(Br)cc3)n2n1Cc1ccccc1 102361795 KSBRGHCJKTVMQW-UHFFFAOYSA-N 446.304 4.833 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031946 YXQMNNQGQZIRQX-KLSTYFJDSA-N 447.000 4.624 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 222445859 QXLAFWYYCKMZNE-JOCHJYFZSA-N 430.976 4.668 0 40 IJAB Cc1cccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c1 222751546 KEXKRDSTBOERST-UHFFFAOYSA-N 444.556 4.660 0 40 IJAB COc1cccc(CN(C(=O)CSCc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 223026541 PMOLCOCHTPRQRO-LJQANCHMSA-N 442.625 4.569 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 223216435 ZOQVPTMSKXLFGP-SANMLTNESA-N 428.576 4.622 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 223270137 FUBCIMQTZNDLBK-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223455150 PTSPCZXWZLSIGX-UWJYYQICSA-N 437.005 4.687 0 40 IJAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCCC2)c1C 223648941 PTXIOHLUAISZHK-GOTSBHOMSA-N 440.613 4.541 0 40 IJAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 223667427 ZYHDDOXOCYGNPA-NHCUHLMSSA-N 441.940 4.531 0 40 IJAB CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3C)ccc21 223980405 STPBTUBXATZENO-SANMLTNESA-N 448.588 4.670 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1 224281110 PSKLVATXJFFQFA-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 224777947 ZFFWXSHGAVSVEP-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 225370416 MDBMSOZYIYNZCN-VQTJNVASSA-N 448.563 4.559 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)cc1 225563444 ARQMCPMVIRDEKX-NHCUHLMSSA-N 436.606 4.761 0 40 IJAB CCOC(=O)COc1ccc(NC(=O)C2(c3ccc(C)cc3)Cc3ccccc3C2)cc1 225933550 SZBDZXWXXYGHKE-UHFFFAOYSA-N 429.516 4.612 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C 260922545 HIIBWQZBJJINDC-ROUUACIJSA-N 437.005 4.606 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408687148 SXXVSQQLTQMEGB-AFHBHXEDSA-N 443.330 4.582 0 40 IJAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409171812 BATNTKBXEUWTEV-UDWIEESQSA-N 436.895 4.993 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409387454 AGPGFEXKTKBNRB-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)c1 409408611 KEBRCDBXRJIMJB-FTRWYGJKSA-N 432.973 4.676 0 40 IJAB O=C(N[C@H]1CCc2c(F)cccc21)c1ccc(C(=O)N[C@@H]2CCc3c(F)cccc32)s1 509084723 PYGPXGXIELNOKF-BGYRXZFFSA-N 438.499 4.861 0 40 IJAB NC(=O)c1ccc(-c2nc(CN3CCC(c4c[nH]c5cc(F)ccc45)CC3)cs2)cc1 533423320 JUZQOOXANLFOKY-UHFFFAOYSA-N 434.540 4.909 0 40 IJAB CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1 615810121 GVFQIJUJBIYUCC-IBGZPJMESA-N 446.494 4.767 0 40 IJAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)NCc3cccc4ccccc34)cc2)cc1 621330148 WWEVNNLMXYOHBF-UHFFFAOYSA-N 430.529 4.944 0 40 IJAB CCC(CC)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C(C)C)CCOCCO2 643580645 YZRLISCORHZAKY-UHFFFAOYSA-N 438.612 4.815 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2C(=O)OC)C1 650186 NROFGXZMPOHVAU-ZHZWZMEUSA-N 429.538 4.719 0 40 IJAB O=S(=O)(Nc1ccccc1)c1ccccc1CC(O)(c1ccccc1)c1ccccc1 1707711 FVETWDAHUHJUKK-UHFFFAOYSA-N 429.541 4.966 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1csc(-c2ccccc2)n1 2629878 AKZSOIZHPQOTQK-IBGZPJMESA-N 428.941 4.961 0 40 IJAB CCCC(=O)N[C@@H](Nc1sc2c(c1C(=O)OCC)CCCC2)C(Cl)(Cl)Cl 2667028 SWISHVFGUBNDLS-INIZCTEOSA-N 441.808 4.828 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(c2=O)SCC3)cc1 2719752 ANSUJUQSDFKJBZ-UHFFFAOYSA-N 437.590 4.537 0 40 IJAB CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(C)s1 2797113 ZDSAZZMXOAEFRC-UHFFFAOYSA-N 429.513 4.689 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NC1CCCCCC1 3224243 YJYSJLQYSXQQRK-UHFFFAOYSA-N 443.519 4.595 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1 3229006 WXJWOWLPCKJEME-UHFFFAOYSA-N 433.508 4.872 0 40 IJAB CC(C)N(C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1 3279516 MDAQNPFUIXBLPO-UHFFFAOYSA-N 428.867 4.935 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccccc3c2=O)cc1C 3464318 BEHJCVHZNFETLY-IRXDYDNUSA-N 435.593 4.599 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)N1CCCCC1 3600243 DEIDWAYSMLDQKV-UHFFFAOYSA-N 431.627 4.557 0 40 IJAB Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n1 8623509 LBDKTHUOJNUPOW-SXLOBPIMSA-N 440.613 4.750 0 40 IJAB biogenic,in-vitro COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810414 SHSIAAUTKRTSSI-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB CCc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8851960 BGVYQMAYZXZVSX-UHFFFAOYSA-N 429.542 4.757 0 40 IJAB COc1cc(NC(=O)COc2ccc(Cl)cc2C)ccc1NC(=O)c1cccs1 9010434 YHVHDXLHHNVKGL-UHFFFAOYSA-N 430.913 4.988 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2c1=O 9140002 WSEFERZQIHGSNT-UHFFFAOYSA-N 442.490 4.870 0 40 IJAB CCn1c(SCc2nc3ccc(Cl)cc3n2CCO)nnc1-c1ccc(Cl)cc1 9283792 JGIMBEHBDSHPII-UHFFFAOYSA-N 448.379 4.906 0 40 IJAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(Oc3ccccc3)c2)C1=O 9372934 UMFSQYOVWFGLHN-SANMLTNESA-N 443.503 4.665 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ncccc2OC(=O)c2ccc(C)cc2C)c(C)c1 9892047 DGHJXJHYRWEMDT-UHFFFAOYSA-N 433.533 4.661 0 40 IJAB C[C@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10276034 IGFUSPJUIDEIBT-SFHVURJKSA-N 444.641 4.925 0 40 IJAB Clc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)c1 10337128 JJBOCXGMUDQVLG-SFTDATJTSA-N 449.301 4.935 0 40 IJAB Cc1cccc(OCCCC(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)c1C 12254924 OOMXBFRHBCPVHE-UHFFFAOYSA-N 445.563 4.516 0 40 IJAB FC(F)(F)c1nc(Nc2ccc3nc(N4CCOCC4)sc3c2)c2ccccc2n1 12524869 KGDUFJMGSWBNGP-UHFFFAOYSA-N 431.443 4.839 0 40 IJAB C[C@@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccc(-n2ccnc2)cc1 12550159 MSBJAOSOHVVEIV-CYBMUJFWSA-N 434.721 4.544 0 40 IJAB C[C@H](N[C@@H](C)c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12554231 UBRDXYKNLWCQKF-SFTDATJTSA-N 429.564 4.868 0 40 IJAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@@H]2CCCO2)CC1 12613920 SNLPRCLBPOESDF-INIZCTEOSA-N 429.611 4.597 0 40 IJAB CCOC(=O)/C=C/c1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc1 12758582 YCSYZWWBPZTMJP-FMIVXFBMSA-N 430.489 4.582 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(Br)o1)CC2 12792423 CACIKOSQAHZPSY-IBGZPJMESA-N 448.338 4.909 0 40 IJAB COc1cccc(-c2nc(CC(=O)OCc3cc(=O)oc4cc(C)c(C)cc34)cs2)c1 13148639 NSWUUNFJAGJSKB-UHFFFAOYSA-N 435.501 4.828 0 40 IJAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1 13644234 SMIJYUVKPPYKEE-UHFFFAOYSA-N 447.848 4.733 0 40 IJAB COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2Cl)c1 13776613 CPYZEIKAXZMMRX-ZFJSRUIDSA-N 429.944 4.866 0 40 IJAB COc1cccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1OC 13995364 VYIHTMPRRUSOMW-RBZFPXEDSA-N 427.501 4.500 0 40 IJAB Cc1nn(CC(C)C)c2sc(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)cc12 14170669 MXXLCEYJUKPFKQ-UHFFFAOYSA-N 438.597 4.618 0 40 IJAB CSc1cccc(NC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 15390988 JYSGVLJZAHVNOC-QGZVFWFLSA-N 439.002 4.634 0 40 IJAB Cc1ccc([C@H](NC(=O)COc2ccc(Br)cc2)c2cccnc2)cc1C 15839796 ZQUYTKGKHXZZIB-QFIPXVFZSA-N 425.326 4.746 0 40 IJAB CCN(CC)C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1 16122792 DMQPXXMSNNZZRQ-UHFFFAOYSA-N 434.867 4.642 0 40 IJAB O=C(N[C@H](C(=O)O)C(C(F)(F)F)C(F)(F)F)OCC1c2ccccc2-c2ccccc21 16159309 FXSAOUGHTCAKTA-HNNXBMFYSA-N 447.331 4.719 0 40 IJAB COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)cc1 18210231 UVZHTUDICVMEQI-IEBWSBKVSA-N 446.429 4.813 0 40 IJAB O=C(Nc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859666 OMRKXYTVDDVARF-IBGZPJMESA-N 442.968 4.674 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1Cl 20030017 WWKFUIVAEQBZBV-UHFFFAOYSA-N 425.915 4.541 0 40 IJAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)N1CCC(Cc2ccccc2)CC1 21882524 ULTYUFGPOGFDAT-UHFFFAOYSA-N 449.620 4.667 0 40 IJAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22095913 YGSXSIRFKPTJNJ-UHFFFAOYSA-N 440.522 4.559 0 40 IJAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22255878 PGKGLOCEYHBDOC-LJQANCHMSA-N 438.959 4.964 0 40 IJAB Cc1cc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)no1 22919500 XABKYMBFTPZPIA-HNNXBMFYSA-N 448.342 4.695 0 40 IJAB Cc1cc(C(=O)N(C)[C@@H](C)c2cccs2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 24236544 NOVMUYMGLLPIIH-SFHVURJKSA-N 434.627 4.619 0 40 IJAB Cc1nc(COc2cccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2)cs1 29796952 NYFPVZBINIEJKJ-OAQYLSRUSA-N 436.533 4.779 0 40 IJAB CCOc1nc(OCC)c2c(ccn2CCN(Cc2ccccc2)Cc2ccccc2)n1 33691499 DPRVFMJEFLIXTL-UHFFFAOYSA-N 430.552 4.931 0 40 IJAB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)c1ccc(OC)cc1OC 34262960 PRLICLKVJOQTML-NZJKTDFXSA-N 439.552 4.611 0 40 IJAB biogenic Cc1cccc2sc(N(Cc3ccccn3)C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)nc12 35590017 NFEIFXATUZXXHF-SFHVURJKSA-N 442.544 4.586 0 40 IJAB CC[C@@H](NC(=O)c1cc(-c2ccc(OC)cc2)nc2c1cnn2C)c1ccc(OC)cc1 36613399 WTLFBAMXHBUVSN-JOCHJYFZSA-N 430.508 4.534 0 40 IJAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)N(C)[C@H](C)c2cc3ccccc3o2)cc1 40103870 QQFBFGPQXFIQAB-MRXNPFEDSA-N 429.542 4.687 0 40 IJAB Cn1ccnc1COc1ccc(NC(=O)c2cccc(OCc3ccc(F)cc3)c2)cc1 40134895 RILSYAUXNPAPAN-UHFFFAOYSA-N 431.467 4.970 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1ccccc1 46004156 GWFATHSOZVRGFZ-SFHVURJKSA-N 434.561 4.863 0 40 IJAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccccc2)nc2ccsc2c1=O 57488864 PBEBGLJXHJMWEI-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB O=C(NCc1cc2ccccc2[nH]1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 58419128 SPBSOTAVZVSVIZ-UHFFFAOYSA-N 436.865 4.768 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NCCC2=CCCCC2)nc2ccsc2c1=O 67209068 OFMKGJGOKRFUDV-UHFFFAOYSA-N 439.606 4.854 0 40 IJAB CC[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)c1ccc2c(c1)Sc1ccccc1O2 72324251 ZOWXAHACVUJBMZ-SFHVURJKSA-N 443.528 4.862 0 40 IJAB CCCOc1ccc(CNc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1 72328493 NDIGOHFIRVJMFY-UHFFFAOYSA-N 439.556 4.964 0 40 IJAB CCOc1cc(C(=O)N[C@H]2CCCO[C@H]2c2ccc(C)cc2)cc(OCC)c1OCC 78967017 VQKXAALWEVTYLV-REWPJTCUSA-N 427.541 4.841 0 40 IJAB CCCC(=O)Nc1ccc(S(=O)(=O)NCc2sc(-c3ccccc3C)nc2C)cc1 96024561 DQLOVUUQLMSHOP-UHFFFAOYSA-N 443.594 4.644 0 40 IJAB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1OC 96222763 YNQKSEQWHUMSCZ-SFHVURJKSA-N 444.439 4.624 0 40 IJAB biogenic CC(C)CCN(CCC(C)C)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 96422582 DCLPITULUQKVLM-AREMUKBSSA-N 437.584 4.528 0 40 IJAB CCCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(Br)ccc21 101061375 LQPWKPBVIUJKSY-XDOYNYLZSA-N 443.322 4.723 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1Cl)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691767 JRLGRMHSGQJZOM-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB CC[C@@H](C(=O)NC1CCCCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220704627 KVBDNWXKFMTZKH-SFHVURJKSA-N 435.417 4.767 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](C)C(=O)NC2CCCC2)cc1 223813968 FTQRDSWKQCKXQK-NRFANRHFSA-N 436.596 4.973 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Br)s2)cc1 223843959 DPVICLYTNWIHDU-SJORKVTESA-N 432.368 4.788 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224048674 WHYHZNBKJQREQS-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 224062050 ZMEJPXPJZVFAMU-UHFFFAOYSA-N 434.577 4.737 0 40 IJAB CN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 224084008 UTFNWLFSZSSGPC-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 224269222 JNYFMJHUDSMURW-RUZDIDTESA-N 436.596 4.857 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccccc1F 224753149 GAINWZBHUNFWET-UHFFFAOYSA-N 440.496 4.910 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225041754 RNWJMYWZKWNIFX-SFTDATJTSA-N 426.626 4.950 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 225451029 CCTYQZOKIANNJB-QHCPKHFHSA-N 426.626 4.604 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)C2)cc1 225520416 LLQXECAPNGBTIR-PZJWPPBQSA-N 442.625 4.571 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccc(Cl)cc2)cc1 226001379 OSPIZKLPURQRQS-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2ccc(OCc3cccc(F)c3)cc2)cc1 257215394 CPYCAFGOYTYUOL-UHFFFAOYSA-N 441.524 4.821 0 40 IJAB CCN(Cc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1)S(=O)(=O)c1ccc(C)cc1 260566844 YFKHOCYLEYUTEK-HXUWFJFHSA-N 448.588 4.797 0 40 IJAB O=C1N(Cc2ccccc2)CCC[C@@]12CN(CCc1ccccc1)C[C@@H]2c1nccs1 306137956 RLBAMKILNFNPMV-BVAGGSTKSA-N 431.605 4.594 0 40 IJAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408603441 JYWFPRYGAIKVND-UHFFFAOYSA-N 444.940 4.612 0 40 IJAB Cc1ccc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)cc1C 409101898 XAWVSUGZYQLMCA-XPIZARPCSA-N 426.479 4.594 0 40 IJAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c2ccccc21 409177798 ISFVBGOWBMTBNM-MTJSOVHGSA-N 433.533 4.953 0 40 IJAB C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 605366155 MKJIPZSQWJVHNH-CROMWVBPSA-N 438.593 4.620 0 40 IJAB COC[C@@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 606371823 AILOJCUWXHMRDV-CQSZACIVSA-N 433.430 4.716 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c1 884921 YQOBNIHLSNTOSL-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 902427 WADGBSFEMYCUPU-UHFFFAOYSA-N 444.560 4.639 0 40 IJAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1c(F)c(F)c(F)c(F)c1F 3288891 BXIJTOLQHMMGCQ-UHFFFAOYSA-N 431.332 4.515 0 40 IJAB CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 3654200 ZFFUNNQEWVHMPX-UHFFFAOYSA-N 433.551 4.530 0 40 IJAB CCN(CC)CCOC(=O)c1c(COc2ccc(OC)cc2)oc2ccc(OC)cc12 4594344 OVTDZSMZXTZLEM-UHFFFAOYSA-N 427.497 4.528 0 40 IJAB CCCO[C@]1(C)Oc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C)OCO3 5759186 OXWNKSBSYVNVBT-FUEHQLCJSA-N 430.497 4.744 0 40 IJAB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc2c(c1)OCO2 8788947 SEAWKEDAGUOXED-WAJRLTDCSA-N 449.547 4.722 0 40 IJAB biogenic,in-vitro O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1cccc(Cl)c1 8823260 IJYNQFDTXNBNDB-UHFFFAOYSA-N 439.349 4.828 0 40 IJAB NC(=O)N[C@@H](CC(=O)N[C@H]1CCSc2ccccc21)c1cccc(Oc2ccccc2)c1 8881071 COSRVEYEUMZMAU-VXKWHMMOSA-N 447.560 4.932 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)sc2c1CCC2 8951746 HSVXVBHRMDAERO-IBGZPJMESA-N 447.512 4.730 0 40 IJAB CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1 8961240 WMZLAWAEWSAXSJ-UHFFFAOYSA-N 438.505 4.880 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1C)S2 9196931 ZAHFGISURUBCRB-MOPGFXCFSA-N 427.961 4.509 0 40 IJAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)C1 9219404 BVBISGGNKNNRDQ-HZPDHXFCSA-N 441.984 4.636 0 40 IJAB COc1ccc(CNC(=O)CSc2nc3ccccc3n2C2CCCCC2)cc1OC 9365085 FFEZZCLGENNSEI-UHFFFAOYSA-N 439.581 4.967 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC(c2nc3ccccc3s2)CC1 9783444 YSGABIKEDJQOKI-QFIPXVFZSA-N 431.561 4.967 0 40 IJAB C[C@H](Oc1ccccc1)C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907505 GXCYJTPKHIIAAB-IBGZPJMESA-N 427.508 4.610 0 40 IJAB COc1ccc(-c2nc(S)c3c(n2)Oc2c(cccc2OC)C3)cc1Br 9909435 NCFBVHFQGVQGRI-UHFFFAOYSA-N 431.311 4.909 0 40 IJAB COc1ccc([C@H](CNC(=O)c2sc(-c3cccs3)nc2C)N2CCCC2)cc1 9951585 GLEFMKNARKIYCY-SFHVURJKSA-N 427.595 4.756 0 40 IJAB O=C1N(Cc2ccc(F)cc2Cl)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1 10273504 HWRLJTFIFIJNAV-UHFFFAOYSA-N 434.851 4.954 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccccc2OCc2ccc(F)cc2)CC1 10445446 VIXPLOBEHFOSNS-UHFFFAOYSA-N 432.495 4.896 0 40 IJAB CN(C(=S)NC(=O)c1ccccc1Cl)c1ccccc1C(=O)NC1CCCCC1 12293016 ZNOXUAASBGWKFX-UHFFFAOYSA-N 429.973 4.554 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)CCC2 12568455 NUUBAAJFHQRZEX-OAQYLSRUSA-N 437.540 4.727 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(NS(=O)(=O)/C=C/c3ccccc3)ccc2C)c1 12631162 CYSXBPTWQXMACA-BUHFOSPRSA-N 442.562 4.517 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC[C@@H]3c3cccs3)cc2)cc1 12679259 BUSOANDQJAYCMH-OAQYLSRUSA-N 435.549 4.785 0 40 IJAB Cc1cc(C(=O)CSc2nc(-c3ccccc3)cs2)c(C)n1[C@@H]1CCS(=O)(=O)C1 12808433 XQTQSDLQLZVJBY-QGZVFWFLSA-N 446.619 4.563 0 40 IJAB c1cncc(-c2nnc3n2[C@H](CSc2nc(-c4ccco4)nc4ccccc24)CS3)c1 12979514 RXOWEWQPGDCEDQ-OAHLLOKOSA-N 444.545 4.982 0 40 IJAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(CCc2ccccc2OC)C4)cc1 13685102 QUPRGGBTYLNINT-UHFFFAOYSA-N 443.499 4.872 0 40 IJAB biogenic O=C(CCc1ncc(-c2ccc(F)cc2)o1)Nc1cc(Cl)ccc1N1CCOCC1 14049018 KXNJTSCUTIZGGV-UHFFFAOYSA-N 429.879 4.542 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 14396415 DHFCMECRRIGACF-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB C[C@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 17986619 YTCLHUBKKIDIGF-FASAQXTFSA-N 442.309 4.594 0 40 IJAB COc1cccc(CN2CCC(c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)CC2)c1OC 19575010 ZYAMABFCCWQDQM-AUUYWEPGSA-N 438.494 4.587 0 40 IJAB CCn1c(SCc2nnc(-c3cccc(C)c3)o2)nnc1-c1cc(OC)cc(OC)c1 19928893 WZRLPJXHJDDNOD-UHFFFAOYSA-N 437.525 4.633 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1C 19946837 DMAHWZSURKLROA-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc2c(c1)OCCO2 20611405 OHKRZIWWNHFJID-UHFFFAOYSA-N 437.839 4.575 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCc3ccccc3F)cc1)CC(O)=N2 20718210 WLHLXMSTCJKIRT-LJQANCHMSA-N 429.455 4.812 0 40 IJAB C[C@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)N(C)C 22620555 PSGXMWWTIAZQRH-LJQCHSNASA-N 442.604 4.907 0 40 IJAB Cc1sc2nc(CN3CCOCC3)nc(N[C@H]3CCSc4ccccc43)c2c1C 23994728 IMCIMIARJKVYOY-KRWDZBQOSA-N 426.611 4.789 0 40 IJAB O=C(Cc1ccc(Br)cc1)Nc1cnn(Cc2ccc(Br)cc2)c1 27921196 BSGVENRJYJGGBS-UHFFFAOYSA-N 449.146 4.638 0 40 IJAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1cn(-c2ccccc2)nc1-c1ccccc1 30128501 VRAORKCUWGNIKS-UHFFFAOYSA-N 436.515 4.914 0 40 IJAB Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc1F 41077196 QGYGMTFRTHGJTA-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)c(C)c1 57488398 IJKOJNCIEPVWBE-UHFFFAOYSA-N 427.595 4.605 0 40 IJAB COc1ccc([C@H](NCC(=O)Nc2cc(C)nn2-c2ccccc2)c2ccccc2)cc1 58175420 AUTQELFPUDCSIW-AREMUKBSSA-N 426.520 4.507 0 40 IJAB O=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1Nc1ccccc1F 58378226 MRYSORHUGWEVMW-UHFFFAOYSA-N 444.260 4.750 0 40 IJAB O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1cccc(N2CCNC2=O)c1 84374328 DHSKOOCYWMOZND-UHFFFAOYSA-N 447.347 4.823 0 40 IJAB CCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(Br)ccc21 100873415 UGKPVPJVKRLDFL-PTYIPUSCSA-N 437.384 4.704 0 40 IJAB O=C(Oc1ccccc1-c1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 102518637 AHAFJNZAJBZWIA-WNLYKICVSA-N 435.479 4.884 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1 138802589 ANXOUMWZFRXIGO-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)COc1ccc(Br)c(C)c1)CC(C)(C)O2 218829446 GVZKJYGHWKFRFB-GOSISDBHSA-N 434.330 4.564 0 40 IJAB CCOC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1Cl 219686598 MSQHVUGPBJTZGC-LLVKDONJSA-N 426.694 4.685 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 222382981 RLZNHWMNYZZGLK-OAHLLOKOSA-N 443.396 4.725 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 222512127 WHZYUEITPMGASI-WOJBJXKFSA-N 440.968 4.600 0 40 IJAB O=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(Cl)ccc1Cl 222992292 CQQCIYMMWZSYMM-UHFFFAOYSA-N 444.771 4.976 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)ccc1NC(=O)C(C)C 224099732 JJDZCBCWELSMIN-FGZHOGPDSA-N 433.581 4.500 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)c2)cc1 224146945 JWJWTMKFHRJPRI-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c1 224177390 OUXIOQSHOAFEDF-GOSISDBHSA-N 440.540 4.759 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)cc1 224336226 XYWOKIIZJHEXFY-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)c1 224526753 WKOAWMFDHHNMAH-PKTZIBPZSA-N 430.533 4.710 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1Br 224943927 UVLAWRHIIZNWBI-RBUKOAKNSA-N 427.371 4.668 0 40 IJAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225040866 KSEKAJPBITTWDC-NRFANRHFSA-N 426.626 4.523 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225573213 ONKKTZYLZFRHQD-GOSISDBHSA-N 445.003 4.958 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)c1 225651386 HGHVDWFUXHJECG-RPWUZVMVSA-N 447.608 4.774 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2)c1 225677390 KPCCJOVHWJYITP-JWGURIENSA-N 436.602 4.877 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)C2CCCCC2)cc1 226000679 JPDGRPUFKWALRM-UHFFFAOYSA-N 428.598 4.598 0 40 IJAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCC3)n2)C1 226006313 LWEXHHHZWANHIA-ROUUACIJSA-N 430.666 4.568 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257242716 IDUUSRGMQLKVJM-IBGZPJMESA-N 448.954 4.983 0 40 IJAB CC(C)CC(=O)N[C@]1(C)C[C@H](c2ccc(N3CCOCC3)c(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21 257255356 KHDAAYCFKMUNJB-UWKQBMHJSA-N 446.607 4.850 0 40 IJAB CN1C(=O)C2(CCN(Cc3ccccc3N3CCCCC3)CC2)C[C@@H]1Cc1ccccc1 257256908 KNJGYZGRKAKFCZ-VWLOTQADSA-N 431.624 4.733 0 40 IJAB C[C@H](O)CC(C)(C)NC(=O)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1 257259869 LAJKLLBOKWSBJE-KRWDZBQOSA-N 431.523 4.637 0 40 IJAB COc1cccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)C(C)C)c1OC(F)F 257317288 VJDMDQACAPNFHE-CSLRUIIPSA-N 437.527 4.951 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2ccncc2)CC1 257331636 XTQZIJVIGYOYGD-UHFFFAOYSA-N 441.575 4.738 0 40 IJAB Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCCN(Cc3ccccc3Oc3ccccc3)C2)n1 257335717 YLNQXCHMQXHTPD-HHHXNRCGSA-N 444.579 4.833 0 40 IJAB Cc1c(F)cccc1NC(=O)[C@H](C)N1CCC(c2cccc(Nc3ccccn3)n2)CC1 257338396 YXFARAQRNAOGLL-SFHVURJKSA-N 433.531 4.874 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408546758 VCUHXOYTIQGNMA-HSZRJFAPSA-N 438.574 4.576 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C)c(Cl)c2)cc1 408585215 XSHWFZQTGSEACE-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408703459 SALGMGBGBVAVPQ-UHFFFAOYSA-N 444.940 4.939 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 408998819 OQAKDYTVSCOFBE-QHCPKHFHSA-N 443.503 4.823 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(F)c1C 409058392 XNENYDCXXUNKEY-UHFFFAOYSA-N 434.924 4.709 0 40 IJAB CCN1C(=O)S[C@@H](Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409146293 SXPPMBBUYXYFKB-KRWDZBQOSA-N 438.318 4.794 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(O[C@@H](C)CC)c(OCC)c2)C1=O 409202032 NTPUGIZCOPPJIY-SJPXOZHESA-N 435.542 4.642 0 40 IJAB Cc1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c1 409220577 BSBCZGBQNZZESD-DEDYPNTBSA-N 435.480 4.600 0 40 IJAB CC(C)CC(=O)N1CCCCCCCN(C(=O)CCc2ccnn2C)Cc2ccccc21 643553292 JNNUAHHDTYINCW-UHFFFAOYSA-N 438.616 4.725 0 40 IJAB O=C1Nc2ccccc2S[C@@H]1CCN1CCC([C@H]2C(=O)Nc3cc(Cl)ccc32)CC1 1615059299 ZPMOFYSAFRSCPE-NHCUHLMSSA-N 441.984 4.591 0 40 IJAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1 674893 JOQMYFRHTQQNFT-UXHICEINSA-N 444.457 4.525 0 40 IJAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccccc3)cc12 844085 KGAVYZSTVYZBRD-UHFFFAOYSA-N 449.484 4.564 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1 904285 GVJVTPISSPXKIW-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C 2100202 HEUYPWBLJWVGFE-JOCHJYFZSA-N 447.487 4.648 0 40 IJAB biogenic Cc1ccc(NC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)cc1 2256186 ILJFAAHUSXHRTD-UHFFFAOYSA-N 425.467 4.915 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2425042 CVHRRADLZFJMNA-SFHVURJKSA-N 438.892 4.970 0 40 IJAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c1C 2658062 FYFAAWDVWJNFJO-LLVKDONJSA-N 427.357 4.637 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C)cc3)c2)cc1 3015278 QUGHPNPGQGYEQV-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=c1c2ccccc2c(-c2nnc(SCc3ccc(F)cc3)o2)nn1Cc1ccccc1 3297333 WDQSNSDJBDDIJT-UHFFFAOYSA-N 444.491 4.926 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 3319773 FENVMIKRAZBTQA-UHFFFAOYSA-N 441.505 4.563 0 40 IJAB Cc1cc2oc(=O)cc(COC(=O)C[C@H]3Sc4ccccc4NC3=O)c2cc1C(C)C 3333124 KUJKOQMBFMKGTH-OAQYLSRUSA-N 437.517 4.771 0 40 IJAB CCn1c(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)nnc1-c1ccco1 3350019 QYIMAQLTJRCSRQ-UHFFFAOYSA-N 439.566 4.796 0 40 IJAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3cnc4c(=S)nc[nH]c43)C[C@@H]12 4994488 FWLPCAYFJYCDIM-WLNKUXMVSA-N 434.565 4.774 0 40 IJAB CCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccccc1C 6960935 DRGCDWVISJPVNU-UHFFFAOYSA-N 426.582 4.819 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)NCc2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 7652435 JHYNEZUAKJNQGI-GMAHTHKFSA-N 428.960 4.745 0 40 IJAB Cc1cc(C(=O)COC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c(C)n1Cc1ccco1 8726151 FEYZZINAPSKFRB-UHFFFAOYSA-N 439.851 4.546 0 40 IJAB COC(=O)c1ccc2nc(NC(=O)c3cc(Br)ccc3Cl)sc2c1 8904218 WAIVWUOZGWZVIS-UHFFFAOYSA-N 425.691 4.751 0 40 IJAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@@H]2CC2(Cl)Cl)CC1=O 8915715 NCUQRJNOFKXUDL-GJZGRUSLSA-N 430.335 4.759 0 40 IJAB CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc(OC)c2)cc1 9019289 BPIFSFQQBUQUOF-UHFFFAOYSA-N 428.488 4.782 0 40 IJAB O=C1S/C(=C/C=C/c2ccccc2)C(=O)N1CCC(=O)N1CCCC[C@@H]1c1cccnc1 9216227 OIWRLAIBPZVXIZ-CTYOZDGLSA-N 447.560 4.818 0 40 IJAB COCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(C)cc23)sc2c1CCCC2 9430820 HMPRWVOLYGFLOF-UHFFFAOYSA-N 440.565 4.629 0 40 IJAB O=C(CSc1nc2ncc(Cl)cc2[nH]1)N1CCC(c2nc3ccccc3s2)CC1 9516116 LQORVONBHVLMBO-UHFFFAOYSA-N 443.985 4.719 0 40 IJAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c1C 9632895 ALEWVLNBTMSQTE-UHFFFAOYSA-N 432.307 4.911 0 40 IJAB C[C@H]1CCCCN1C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1 9714738 KNBWHHQEWBLKFS-INIZCTEOSA-N 441.984 4.591 0 40 IJAB Cc1nc(-c2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)cc2)cs1 9884722 MUXPWAYSUOQQAU-KRWDZBQOSA-N 425.941 4.759 0 40 IJAB COc1cccc(C(=O)N2c3ncnn3[C@H](c3ccccc3OC)C[C@H]2c2ccccc2)c1 10060393 KMZLTTWIRSLQHT-GOTSBHOMSA-N 440.503 4.677 0 40 IJAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(N(CC)CC)cc2)n1-c1ccccc1 10072959 GDSQDEYCWMTXAO-SFHVURJKSA-N 437.613 4.787 0 40 IJAB COc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 10335344 DKSJARQBBWGUDW-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10370526 SHBNWKSKFOIUNX-UHFFFAOYSA-N 444.553 4.766 0 40 IJAB COc1ccc(-c2c(C)c3ccc(OCC(=O)OC(C)(C)C)cc3oc2=O)cc1OC 11865097 ROGYLPYTBMWKLG-UHFFFAOYSA-N 426.465 4.506 0 40 IJAB biogenic CCOc1ccccc1C(=O)Nc1cc(C)nn1-c1nc(-c2ccc3c(c2)OCO3)cs1 12442324 MHEUGOYGBUKTDU-UHFFFAOYSA-N 448.504 4.684 0 40 IJAB O[C@@H](COc1ccccc1)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 12543988 LIQFRVVQZWSOPS-IBGZPJMESA-N 438.940 4.515 0 40 IJAB C[C@@H](NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C12CC3CC(CC(C3)C1)C2 12566986 ZWAQPJDFBGXCCR-LREROPASSA-N 444.575 4.937 0 40 IJAB O=c1c2c3c(sc2nc(SCc2noc(-c4ccco4)n2)n1-c1ccccc1)CCC3 12854747 BTIURCWERBTQEI-UHFFFAOYSA-N 448.529 4.871 0 40 IJAB CC[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714343 QZHKYCVIGCTDTI-QGZVFWFLSA-N 449.787 4.508 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 13997997 GZTRBEKGMLMTED-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCN(Cc1ccccc1)C2 14162701 OXFQNUJLYVPJJM-UHFFFAOYSA-N 426.563 4.797 0 40 IJAB Cc1c(C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)sc2ccccc12 16659979 HSGTYFMLWFZNJX-UHFFFAOYSA-N 439.508 4.627 0 40 IJAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCOC)cc1 16750172 BKBWFBNQCNJYMI-HSZRJFAPSA-N 435.520 4.944 0 40 IJAB COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccccc3)c3ccccc3S2)cc1OC 16959785 NYAQYQNWSGGRCI-QHCPKHFHSA-N 448.544 4.913 0 40 IJAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCCCSc1ccccc1 18083595 RIKHYVYRTGCPMY-UHFFFAOYSA-N 441.622 4.918 0 40 IJAB O=C(c1ccncc1)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19294128 FHUFIYXUXYOVMU-JOCHJYFZSA-N 440.482 4.794 0 40 IJAB CNC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@H](C)c2ccccc2)C1 19458973 QEWFJJWYNGJCJJ-NIYFSFCBSA-N 432.589 4.726 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccccc3-c3ccccc3F)C2)ncc1C(=O)N(C)C 19763070 IZIBCGCJWZEDLK-FQEVSTJZSA-N 432.543 4.673 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1OC 19764825 GODPRINPJUKFGY-QFIPXVFZSA-N 446.551 4.782 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CCc2ccccc2)ncc1C(=O)Nc1ccc(F)cc1 19765028 CRZLLYHHTPFGAS-QHCPKHFHSA-N 446.526 4.863 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 20048317 YZANQWYITWNCMA-SFHVURJKSA-N 443.396 4.807 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430204 SGYGFOQNCVYNHR-NRFANRHFSA-N 436.577 4.685 0 40 IJAB Cc1cccc(-n2c(CNc3ccccc3)nnc2SCC(=O)NC2CCCC2)c1C 27753280 UVYUDHSHBVLISY-UHFFFAOYSA-N 435.597 4.647 0 40 IJAB CCOc1ccccc1C(=O)Nc1c(C)nn(Cc2ccc(Br)cc2)c1C 28229019 UJNZABMVVLWSAW-UHFFFAOYSA-N 428.330 4.962 0 40 IJAB CCOC(=O)c1c(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C)c1C 29474952 DEJVQSOSFPISGY-UHFFFAOYSA-N 425.432 4.549 0 40 IJAB COc1ccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1OCc1cccnc1 32833899 VIEVVCIKHRAHRE-UHFFFAOYSA-N 446.482 4.863 0 40 IJAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 32937699 KFIZTGYYTJVYLA-CQSZACIVSA-N 446.338 4.954 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccccc1F)Nc1ccc(Br)cc1 32981791 HOSMZPGAXXWKOP-UHFFFAOYSA-N 443.272 4.858 0 40 IJAB CCC(CC)c1nnc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)s1 32994585 RQELGKHTISJZKL-FBXSJCODSA-N 430.618 4.588 0 40 IJAB CN1c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2S1(=O)=O 33088657 OIGRNCUUELDVBW-UHFFFAOYSA-N 432.423 4.763 0 40 IJAB CCCn1c(SCC(=O)Nc2ccccc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33114446 CHJZGKXFHNUSEM-UHFFFAOYSA-N 446.576 4.851 0 40 IJAB COc1ccc(-c2csc(NC(=O)COc3ccccc3C)n2)cc1Br 34967222 SETYRAGUQOYLNA-UHFFFAOYSA-N 433.327 4.907 0 40 IJAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc4nsnc4c3)ccc2o1 57315773 IYLSICVTKSBYKL-UHFFFAOYSA-N 445.529 4.935 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 58369571 IRLRXPWVPWFFSK-VIFPVBQESA-N 441.698 4.587 0 40 IJAB CNc1nc2c(s1)[C@H](c1ccc(OC)c(OCc3ccc(Cl)cc3)c1)CC(=O)N2 66091363 QPWVWHDURMBFJB-HNNXBMFYSA-N 429.929 4.900 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3F)nc3cc(C)[nH]c3c2=O)cc1 67319586 DPQNYJUPJKDSKR-UHFFFAOYSA-N 436.512 4.509 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC(OC(C)C)CC2)c1 78796739 UDECFORQXKYHJV-UHFFFAOYSA-N 433.552 4.637 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(Cc4ccc(Cl)cc4)CC3)C2=O)cc1 100237971 VNAWPKITNHQNFL-HSZRJFAPSA-N 440.971 4.715 0 40 IJAB CN(CCCNC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1 219417309 DURPZQSDTUUPAO-UHFFFAOYSA-N 434.411 4.848 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 222628812 XDMFARMHWANSEZ-QGZVFWFLSA-N 433.017 4.905 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222812799 JAYRYBRTWVDDKG-KRWDZBQOSA-N 430.976 4.613 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223268533 FCCNDKLNXYLLIM-HXUWFJFHSA-N 437.367 4.542 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 223362495 NILYKRYTGGLBRK-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CSc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(C)cc2)cc1 223732776 YVBDGKMAIOUHKR-UHFFFAOYSA-N 446.638 4.609 0 40 IJAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1C 224265579 QWGNXDKRKKKCHC-ZEQRLZLVSA-N 434.609 4.940 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224507471 WYCHDBXIJAYPQG-OAQYLSRUSA-N 426.626 4.542 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224514587 HJTXEFYMJQRUFS-NRFANRHFSA-N 438.612 4.595 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1F 224891916 XTCXLTCIGCBUSI-GOTSBHOMSA-N 429.524 4.892 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224983213 QKDYKPHYDOOVCL-SANMLTNESA-N 446.566 4.841 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 225193413 FSTPGPLZWSOECD-MOPGFXCFSA-N 430.976 4.831 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 225198806 GYPQMJLLPBZKDL-IBGZPJMESA-N 442.575 4.836 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 225235872 QAXJXOCKTCJWSC-MOPGFXCFSA-N 428.548 4.660 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225788420 HTULDVGWZDGETB-UHFFFAOYSA-N 444.965 4.590 0 40 IJAB O=S(=O)(c1ccc(I)cc1)N(C1CCCCC1)C1CCCCC1 226855469 KKKZVGDHPHRPHF-UHFFFAOYSA-N 447.382 4.947 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@@H]1c1ncc(Cc2ccccc2F)o1 257305019 SOCQTRCBELRDQZ-JOCHJYFZSA-N 434.446 4.911 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)c2ccncc2)CC1 257339915 ZDSGJVPOAZKYKB-UHFFFAOYSA-N 441.575 4.658 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 408674966 NXUHFJYJWLHPMR-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3)cc2)c1 408681255 QYRGPZHSWKSBKW-IBGZPJMESA-N 438.549 4.819 0 40 IJAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2F)C1=O 408931993 AOIUCUPYUISLES-UDWIEESQSA-N 436.464 4.663 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)c1 409153357 HUKVBNWBVAGLDS-IEBWSBKVSA-N 430.618 4.613 0 40 IJAB COC[C@H](C)N(C(=O)CSc1nc2ccccc2[nH]1)c1c(C)cccc1[C@H](C)OC 575442892 GAPMTSWUMXOZBC-IRXDYDNUSA-N 427.570 4.739 0 40 IJAB O=C(NC[C@@H](c1ccccc1)c1nc[nH]n1)c1[nH]ccc1-c1c(Cl)cccc1Cl 1157830846 AXJBUTSDGGSWES-HNNXBMFYSA-N 426.307 4.669 0 40 IJAB CCN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(Cc1ccc(F)c(F)c1)CC2 2055793456 GTSJNMYKWOCEFI-UHFFFAOYSA-N 440.513 4.794 0 40 IJAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 687841 ASFJCBVUBFECET-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc2cc(CN(Cc3cccnc3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1 879637 UXLSRLSZCMHANO-UHFFFAOYSA-N 444.560 4.639 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1F 3024259 XDEGQUFFBJUIGX-UHFFFAOYSA-N 445.343 4.950 0 40 IJAB O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ncc(Br)s1 3329712 PLOVDPQVXMQLFH-UHFFFAOYSA-N 431.720 4.569 0 40 IJAB COc1ccc(CSc2nnc(SCC(=O)c3ccc4c(c3)OCO4)s2)cc1 3364429 RFNFPTGKUOMLMC-UHFFFAOYSA-N 432.548 4.543 0 40 IJAB CC(C)[C@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3549014 ADTYKMUQYRJKEH-AWEZNQCLSA-N 433.643 4.705 0 40 IJAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(CC)cc4)c(=O)n3n2)cc1 3650991 NGQKSAFWHUIHOR-XLNRJJMWSA-N 433.577 4.887 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 4163892 JPYVZGJZYUUYEU-RUZDIDTESA-N 448.613 4.983 0 40 IJAB CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc(C(C)=O)cc1 6134570 IAUHLXXJUZNUHR-LJQANCHMSA-N 433.537 4.711 0 40 IJAB O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1 6348640 KDYPYCFRTJCELO-JOPVOSQUSA-N 447.560 4.649 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N2CCCC[C@H]2C)n1C1CCCCC1 6522294 GSBGQQQFZBTLTO-QGZVFWFLSA-N 428.602 4.952 0 40 IJAB c1ccc(C(c2ccccc2)c2nn3c([C@H]4COc5ccccc5O4)nnc3s2)cc1 8453204 RPVRULIDVDMYOA-HXUWFJFHSA-N 426.501 4.879 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 8590400 YDMJLPWPVHBKEX-QFIPXVFZSA-N 430.435 4.784 0 40 IJAB COc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)C[C@@]3(O)C(F)(F)F)n2)cc1 8711509 WYNKLUATHRFKBW-HXUWFJFHSA-N 433.455 4.992 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ccc(F)c(F)c1 8861866 FVYBCHBDYKPTRI-UHFFFAOYSA-N 425.464 4.770 0 40 IJAB CC(C)(C)c1ccc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1 8869721 XSUBATUFLLSDCS-QHCPKHFHSA-N 435.589 4.967 0 40 IJAB Cc1ccc(-c2noc(CNC(=O)COc3ccc(C(C)C)cc3Br)n2)cc1 9194199 ZDNDMQBNBKXAIZ-UHFFFAOYSA-N 444.329 4.626 0 40 IJAB O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)Nc1ccccc1 9364061 HOPVEHPLWOCROB-UHFFFAOYSA-N 439.349 4.828 0 40 IJAB Cc1oc2cc(OCC(=O)NCc3ccncc3)ccc2c(=O)c1-c1ccc(Cl)cc1 9422280 XEQMWIFYMMZAIE-UHFFFAOYSA-N 434.879 4.512 0 40 IJAB Cc1oc2cc(OCC(=O)NCc3ccccn3)ccc2c(=O)c1-c1ccc(Cl)cc1 9423216 WUVYXELJTNOXDN-UHFFFAOYSA-N 434.879 4.512 0 40 IJAB CN(C)C(=O)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1 9466038 VSOHNBCLVLLPEX-FQEVSTJZSA-N 449.967 4.904 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 9545243 DNNXZZJUHJUABW-UHFFFAOYSA-N 449.557 4.801 0 40 IJAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 10024123 YBUILKCWBTVFLI-ZLHKHBAESA-N 441.911 4.649 0 40 IJAB O=C(Nc1nc2ccc(Cl)cc2s1)c1cc(=O)c(OCc2ccc(F)cc2)co1 11856897 JATDIMMYEKHHSU-UHFFFAOYSA-N 430.844 4.873 0 40 IJAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2C)cc1 12500235 LPSAHBWHPUBMCE-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB C[C@H](OC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1nnc(-c2cccs2)o1 12676363 MJMWZSMSZZYKIX-JTQLQIEISA-N 448.913 4.898 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1 12816094 XIHLJVPFIJMZBT-UHFFFAOYSA-N 448.397 4.828 0 40 IJAB CC(C)C(=O)Nc1cccc(CNC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)c1 12822908 HRRCONRSRPXZHM-UHFFFAOYSA-N 448.420 4.555 0 40 IJAB O=C1NC2=C(C(=O)N(CCC3=CCCCC3)C2)[C@H](c2ccc(OCc3ccccc3)cc2)N1 12879321 OVFGHJSILPWOMJ-VWLOTQADSA-N 443.547 4.606 0 40 IJAB O=C1C[C@H](C(=O)NCCCCOc2ccc(OCc3ccccc3)cc2)c2ccccc2N1 12977431 JSPHSMJJWLJECR-DEOSSOPVSA-N 444.531 4.667 0 40 IJAB Cc1ccc(-c2csc3ncnc(S[C@H](C(=O)NC(N)=O)c4ccccc4)c23)cc1 13015168 DAIAVWXYFSGKOD-SFHVURJKSA-N 434.546 4.695 0 40 IJAB CCOc1cc(-c2nc(-c3cc4ccc(C)cc4[nH]c3=O)no2)cc(OCC)c1OCC 13770705 YZRSSRLSRLSZLR-UHFFFAOYSA-N 435.480 4.750 0 40 IJAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 14623212 YZEOIRMAFMECAO-QZTJIDSGSA-N 426.900 4.636 0 40 IJAB Cc1ccc(NC(=O)[C@@]23C(=O)Oc4ccccc4[C@@H]2[C@@]3(C)C(=O)c2ccc(F)cc2)cc1 15318946 HDNIEDLEUKFWRI-QGUKFAFCSA-N 429.447 4.665 0 40 IJAB C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 15574993 KHKIMAMHXXRYJP-SJORKVTESA-N 434.989 4.594 0 40 IJAB Cc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15992534 PKLTYEZGVZYNCG-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc(-c3cccc(Br)c3)no2)c1 16352307 DPIRPXSUFKAAJM-GOSISDBHSA-N 444.329 4.853 0 40 IJAB Cc1sc2nc(C(C)C)n([C@H]3CCCN(C(=O)c4ccccc4F)C3)c(=O)c2c1C 19561145 HIFKYWROWXMCNR-INIZCTEOSA-N 427.545 4.815 0 40 IJAB CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C(N)=O)cc1 19632068 BXVJENXYCHMRFS-QZTJIDSGSA-N 440.565 4.771 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCCN2CCc1ccccn1 19706196 TXPDAJFHMDLSSU-DEOSSOPVSA-N 447.627 4.809 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@H]2CCCCN2C(=O)C2CCCCC2)nc1C 19755629 OPABVVXNENAKLM-OAQYLSRUSA-N 436.556 4.680 0 40 IJAB Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCCC3)C2=O)cc1 19939361 SFBOZNPJZNZJQL-QHCPKHFHSA-N 443.469 4.605 0 40 IJAB CSc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 20062716 OUTWYQJYIQUKNN-UHFFFAOYSA-N 439.002 4.735 0 40 IJAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1Cl 20103558 YNADBAOJFUDMRQ-NRFANRHFSA-N 445.910 4.510 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 21121554 BYQPJCOOTSATNZ-HUUCEWRRSA-N 433.426 4.717 0 40 IJAB Cc1noc(C)c1CC(=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29956811 GOJZNTNPDHXQNU-FQEVSTJZSA-N 428.414 4.635 0 40 IJAB O=C(c1cccc(Br)c1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F 32101188 IQFWWSGDNJAXNN-MRXNPFEDSA-N 447.638 4.604 0 40 IJAB COc1ccccc1O[C@H](C)C(=O)Nc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 32623192 YFDXXEQFBGIKTH-OAHLLOKOSA-N 433.439 4.957 0 40 IJAB CCCN(CC(=O)N1CC[C@@H](C)Sc2ccccc21)Cc1nnc(-c2cccs2)o1 32665040 PUSDUOGFTWSTDT-MRXNPFEDSA-N 442.610 4.928 0 40 IJAB CCCn1c2ccccc2c2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)nc21 32778395 ZMIXDXLZDLWMJU-QGZVFWFLSA-N 437.594 4.907 0 40 IJAB COc1cc(CN(C)C(=O)c2ccc(C(F)(F)F)nc2O)ccc1OCc1ccccc1 32879615 FZXACXNNVXDHBU-UHFFFAOYSA-N 446.425 4.666 0 40 IJAB Cc1nc2ccc(NC(=O)c3nn(-c4ccccc4F)cc3Br)cc2s1 32932075 BNMHEMOMTBKFRC-UHFFFAOYSA-N 431.290 4.944 0 40 IJAB O=C(CCCCCCCCCC[C@@H]1CCCO1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 34259404 NGAURBKPBYVXDO-YTFSRNRJSA-N 428.617 4.874 0 40 IJAB Cc1cc(C(=O)NCc2ccccc2N2CCCC2)c2c(C)nn(Cc3ccccc3)c2n1 36615811 NOMXEDHJVQPJNY-UHFFFAOYSA-N 439.563 4.627 0 40 IJAB Cc1noc(-c2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)n1 40050210 LAAGZFORGWEARU-UHFFFAOYSA-N 438.531 4.592 0 40 IJAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4OC)ccc3o2)c1 40717327 IDXKXABPDUZFCD-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 44847822 KUCAVQAXCAVHNE-HFJWLAOPSA-N 446.572 4.960 0 40 IJAB O=c1[nH]c(N2CCN(c3ccccc3F)CC2)nc2c(-c3ccccc3Cl)csc12 48986620 MRIPODMHWNXHMH-UHFFFAOYSA-N 440.931 4.771 0 40 IJAB Cc1ccc(C)c(N2CCN(c3nc4c(-c5ccccc5)nnn4c4ccccc34)CC2)c1 67263329 XFANCXWAAVQEHY-UHFFFAOYSA-N 434.547 4.888 0 40 IJAB CN(C)c1cccc(-c2nnc(C3(c4cccc(Br)c4)CCOCC3)o2)c1 71889788 ZOAIHGYSRGBBFN-UHFFFAOYSA-N 428.330 4.662 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1Cc1c(C)nc2sccn12 72370481 DBFVRLIFCIPZFN-MRXNPFEDSA-N 438.622 4.876 0 40 IJAB C[C@@H](NC(=O)Nc1cccc2cccnc12)c1cc2c(cc1Br)OCCO2 95352042 ZZIIZQSZPQCXHS-GFCCVEGCSA-N 428.286 4.651 0 40 IJAB FC(F)(F)c1cc(NCc2ccnc(N3CCCCCC3)c2)nc(-c2ccccn2)n1 95394078 VRIAJAXTWSZWMD-UHFFFAOYSA-N 428.462 4.945 0 40 IJAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(Br)c1 96903425 DKQSYWBIUIDEEL-UHFFFAOYSA-N 449.924 4.932 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)c1C 222630149 QCJLARBYTQSUAC-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB COc1ccc(CCCNC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1OC 222731349 UJNXPMDPNRFZNZ-UHFFFAOYSA-N 428.381 4.993 0 40 IJAB O=C(Nc1cccc2ccccc12)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 223066671 KDUUVCPBJDTYPG-UHFFFAOYSA-N 428.513 4.844 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223067533 MFEFPKSRBBIHHM-UYAOXDASSA-N 445.003 4.976 0 40 IJAB COC(=O)c1ccc(NCc2ccccc2Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 223410687 MANUIZGKYLMOGX-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223507235 ZEUYRTLJUIZXKJ-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106504 AJWVPRYRKOGBJN-KRWDZBQOSA-N 429.026 4.851 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1cccc(OC)c1 224589657 XGUHVHRLHXLYME-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224840491 AVDIOQZWYKSHFA-LJQANCHMSA-N 440.559 4.633 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)cc1 225159870 WISNYMDXSBDKQA-QZTJIDSGSA-N 430.976 4.613 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225523921 BILFLLMFDWTXBB-RUZDIDTESA-N 446.616 4.614 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225535834 RHBBVIAFVOAVAK-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)ccc1O[C@@H](C)CC 225776147 XVZQFBOXZJHCIW-KRWDZBQOSA-N 443.515 4.867 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccc(Br)cn2)C1 238838197 HFJPEKPLSODXLD-FQEVSTJZSA-N 437.337 4.656 0 40 IJAB O=C(COc1cccc(F)c1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257217481 CZDLYEOGBZCZSA-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1CCC(Cc2ccc3ncccc3c2)CC1 257251563 JRGJJUADJUISMG-UHFFFAOYSA-N 443.591 4.544 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)n1 257271898 NAFXWVBSCFWCCW-QGZVFWFLSA-N 434.874 4.725 0 40 IJAB CC(=O)NCc1cc([C@@H]2CCCN2Cc2ccccc2OCc2cccc(F)c2)ccn1 257278287 OBPFTBDZWWCVPL-VWLOTQADSA-N 433.527 4.773 0 40 IJAB COCc1cc(CN2CCC(c3cncc(Nc4ccccn4)n3)CC2)ccc1OC(C)C 257305523 SQKQCTPRBKIYBD-UHFFFAOYSA-N 447.583 4.928 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)c(Br)cc1O 260786474 XIROSBYMGIWNEX-YXKWSERDSA-N 448.386 4.928 0 40 IJAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 408675436 IPRYYCHTPLTBSA-UHFFFAOYSA-N 441.506 4.585 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]12 408684737 NXEAIXKJIJGQEA-JSNMRZPZSA-N 443.330 4.748 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408971483 GGRXFYPODZAQCE-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB Cc1ccc(CN(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 409012105 IVBDVBHUIOTJST-UHFFFAOYSA-N 440.609 4.501 0 40 IJAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OC(C)C)C2=O)c1 409350010 WTLJSOJZRYQIJD-ODLFYWEKSA-N 442.562 4.871 0 40 IJAB CC[C@@H]1NC(=O)N(c2cccc(NC(=O)NCC(C)(C)c3ccc4ccccc4c3)c2)C1=O 1625212735 FYTVEGRCNHFXKA-QFIPXVFZSA-N 444.535 4.774 0 40 IJAB CCCCc1nc2sc3c(N4CCN(CC)CC4)nc(SC)nc3c2c2c1CCC2 2405256 ROXVGVGLXRDAFP-UHFFFAOYSA-N 441.670 4.935 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCCOc1ccc(Br)cc1 2665254 XEYMOAXLIQDDKC-UHFFFAOYSA-N 449.732 4.892 0 40 IJAB Cc1sc2nc(SCC(=O)N[C@H](C)c3ccccc3)n(CC(C)C)c(=O)c2c1C 3542898 SFNIDHBBPSEGQY-OAHLLOKOSA-N 429.611 4.700 0 40 IJAB O=C(CCC1OCCO1)Nc1cc(NCc2ccccc2)ccc1OCc1ccccc1 4824780 PLGVJBLMLVMTPF-UHFFFAOYSA-N 432.520 4.969 0 40 IJAB C[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1ccc(N2CCOCC2)cc1 8708150 GOMBRJZYXJVIAP-ZDUSSCGKSA-N 433.986 4.906 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1OCC(=O)Nc1ccc(F)cc1 8752148 MVFFZDMFDNIJOI-UHFFFAOYSA-N 434.467 4.593 0 40 IJAB Cc1c(CCC(=O)NCCc2c[nH]cn2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 8791887 OVYVAFFIMSUHTQ-UHFFFAOYSA-N 441.487 4.529 0 40 IJAB biogenic Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)c(C)c1 8810918 ZSTYWIBCOZVDBQ-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 9054304 UAYFKPDMAZDYST-OAQYLSRUSA-N 435.973 4.656 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)cc1 9064870 IXYHLNFBSMFPLS-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB COc1cc(/C=C/C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cc2c1OCCO2 9245196 WVFXAJOJCPEWGS-DGOUCMFKSA-N 425.481 4.586 0 40 IJAB CCCCOc1ccc(C(=O)NCc2nnc(SC)n2-c2cccc(Cl)c2)cc1 9369007 HFHNUBWRKPCAQQ-UHFFFAOYSA-N 430.961 4.752 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCOCC1 9972102 LYGUYHQAGWYJQY-UHFFFAOYSA-N 439.737 4.508 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)CSC(c2ccccc2)c2ccccc2)n1 10045491 NXSDUFZJSKLGKV-UHFFFAOYSA-N 426.563 4.710 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)[C@H](C)c3ccccc3)cc2)on1 12159224 BVDIJUACYVIAHO-GOSISDBHSA-N 441.535 4.593 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)CCC(=O)c3cccs3)c2)cc1C 12561035 RFRHSAXDNINYRE-UHFFFAOYSA-N 442.562 4.767 0 40 IJAB Cc1ccc(O)c(C(=O)c2cc(-c3nc4ccsc4c(=O)[nH]3)n(Cc3ccccc3)c2)c1 12612109 ZYHKMPCRIGHUSN-UHFFFAOYSA-N 441.512 4.746 0 40 IJAB CCc1ccccc1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 12690507 PEOQRLXNHBHMEP-UHFFFAOYSA-N 444.560 4.591 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](N[C@@H](C)c1ccc(-n2cncn2)cc1)c1ccccc1 12750441 MZCHJNXYJNUAFQ-DFBJGRDBSA-N 441.535 4.697 0 40 IJAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H](C)c1ccc(F)cc1 12980773 MOHLZOMFCAOBSI-NXEZZACHSA-N 446.857 4.899 0 40 IJAB COc1ccc(C(=O)NCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC 13283314 CPMLDVPUGKFPHD-UHFFFAOYSA-N 429.520 4.649 0 40 IJAB O=C(CSCc1ccc(Cl)s1)Nc1ccc2nc(N3CCOCC3)sc2c1 14233549 JILLAVXQVGIDNY-UHFFFAOYSA-N 440.015 4.720 0 40 IJAB Cc1cc(C)cc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 14400603 MJWGGAUNNKHEMF-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(N2CCCC2)nc1 14810450 KQWUFROASZNXQE-JOCHJYFZSA-N 448.954 4.835 0 40 IJAB COc1ccc(Cn2c([C@@H]3CC(=O)N(c4cccc(OC)c4)C3)nc3ccccc32)cc1 15922062 SOJFRDFHQKUHEE-LJQANCHMSA-N 427.504 4.622 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 16047974 HXGRXMATZNSUHZ-UHFFFAOYSA-N 445.899 4.513 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2 17011443 GCQFPOPOBNLVKO-UHFFFAOYSA-N 430.526 4.589 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19294108 IEODSPFPPANROJ-VXKWHMMOSA-N 447.514 4.654 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2cccs2)C1 19580032 ZKAYCKJEFDFGQS-SANMLTNESA-N 432.589 4.507 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccccc2F)C1 19694140 DNQBZGAVEVFCIJ-GOSISDBHSA-N 448.542 4.686 0 40 IJAB CNc1ncccc1CN1CCC[C@@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)[nH]n1 19703765 GTVDRFFLABHQCO-OAQYLSRUSA-N 445.489 4.824 0 40 IJAB COc1ccccc1[C@@H](c1c(NC(=O)c2ccco2)sc(C)c1C)N1CCOCC1 20192460 IPHYESYSJDBMDX-NRFANRHFSA-N 426.538 4.640 0 40 IJAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCCC2)c2ccccc23)cc1 20355970 QLKPHBPDTYUXGR-UHFFFAOYSA-N 449.580 4.614 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c(C)c1 20450737 PZPBIFRQEJBUOU-HXUWFJFHSA-N 428.598 4.523 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22273909 MFDVTQKMZJIOTH-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCOc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22273976 CHMZOHWLRKGPTP-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB COc1ccc(-c2nc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cs2)cc1OC 22983376 NNWFVBYBFULICM-UHFFFAOYSA-N 430.835 4.710 0 40 IJAB Cc1nc2sc([C@H](c3ccc(F)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157484 HCLNNFZJHPFTKT-NRFANRHFSA-N 436.556 4.988 0 40 IJAB Cc1ccc(SC(=O)c2nc(S(C)(=O)=O)ncc2Sc2ccc(C)cc2)cc1 28403041 XRPYHRCIVBPGJI-UHFFFAOYSA-N 430.576 4.581 0 40 IJAB O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 32126441 ZPFJVDMPQKWYEC-UHFFFAOYSA-N 436.333 4.580 0 40 IJAB COc1ccc(NC(=O)CSc2nc(C)nc3c2cnn3-c2ccccc2)cc1Cl 32679787 KOZKPTYHVZLOKB-UHFFFAOYSA-N 439.928 4.517 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(C)cc2C)cc(I)c1OC 34846891 GKRGSPZYAILRMB-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB COc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3cnn(-c4ccccc4)c3C)nc12 38839705 OJGVVNUKXOENHJ-SFHVURJKSA-N 448.548 4.625 0 40 IJAB COc1ccc(NC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1OC 38934746 JGCISIGMVOJDED-UHFFFAOYSA-N 446.960 4.629 0 40 IJAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CCCOc1ccc(Cl)c(C)c1)CC3 40070936 YTIPBWGNACXMLF-UHFFFAOYSA-N 440.927 4.660 0 40 IJAB CC[C@@H](NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C12CC3CC(CC(C3)C1)C2 43774397 PQDKVVIRQOEGLX-DIKOGFFKSA-N 430.511 4.509 0 40 IJAB Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 58084228 MYHJVYKBPYHLLR-GOSISDBHSA-N 438.531 4.617 0 40 IJAB Cc1nc(CSc2ccc(C(=O)OCc3nccn3CC(F)(F)F)cc2)cs1 58312084 HBUIGHRLOMDPGL-UHFFFAOYSA-N 427.473 4.860 0 40 IJAB COc1ccc(CCN(CC(F)(F)F)C(=O)c2cc(-c3ccc(OC)cc3)on2)cc1 71195117 BLDVKNYKXSMCBI-UHFFFAOYSA-N 434.414 4.606 0 40 IJAB S=c1[nH]nc(C2CC2)n1CCNc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 72307739 UFBFHBPDOMIJQQ-UHFFFAOYSA-N 449.609 4.876 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc(Cl)cc3c2OCOC3)S1 96116684 NZFNCZMJHHAUTC-KBXCAEBGSA-N 449.960 4.713 0 40 IJAB O=C(O)CS/C(=C/c1ccc(Cl)cc1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 96833602 MLKOPXLBVANDGP-OQLLNIDSSA-N 432.954 4.833 0 40 IJAB COC(=O)C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923477 CDAUSDISIHTTHK-JAIFTIGLSA-N 446.584 4.746 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N3CCS[C@H](c4ccccc4F)CC3)[nH]n2)c1 219077537 NQZDRMSRXDYCAG-QFIPXVFZSA-N 441.528 4.553 0 40 IJAB CN(c1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1)S(=O)(=O)c1ccccc1 222531282 YXVVNCGSQLZYNU-UHFFFAOYSA-N 448.588 4.607 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 222636957 WVACOLGMELNOSG-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 222644190 KKXZHVZZXLEUHS-QFIPXVFZSA-N 430.589 4.781 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 223312204 DOYSKYBIHGXMCW-HFZDXXHNSA-N 446.566 4.923 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224236241 GTBOSEREOIDBMW-UHFFFAOYSA-N 442.968 4.827 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 224322484 LTUXSBHSEOYREC-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB CCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 224488802 PWRRWKJWIOOEHU-HXUWFJFHSA-N 445.401 4.714 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COC(C)C 224720182 YEFUBYHLRUFGLV-UHFFFAOYSA-N 430.976 4.935 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224760611 YQLAKVKDSBWKRJ-AREMUKBSSA-N 428.576 4.702 0 40 IJAB Cc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224994445 IBLKZIGRWANTEL-QFIPXVFZSA-N 436.596 4.591 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1 225680778 OBAWOWFEAYHMAE-RPWUZVMVSA-N 447.608 4.774 0 40 IJAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245380993 ZTWPZFHRGYWZSE-RLZCXYDISA-N 429.536 4.711 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)N[C@H](C)CC(C)(C)c2ccccc2)S(C)(=O)=O)c1 260772969 YASYMVIDXPROIA-OAQYLSRUSA-N 444.641 4.722 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 408548788 VCYOLEWXAUMUGO-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB CCc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408623501 RPLQIPKWIHYERW-UHFFFAOYSA-N 444.597 4.528 0 40 IJAB Cc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2)cc1 408664646 CUCNEGWIVSKFOY-UHFFFAOYSA-N 432.476 4.688 0 40 IJAB COc1ccc(C(=O)C[C@@H](C(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408688338 WAKRBZLWRLMXFS-DEOSSOPVSA-N 436.529 4.610 0 40 IJAB Cc1sc2nc(-c3cc(Br)c(O)c(Br)c3)nc(O)c2c1C 408735944 ZTJUZGBOVFUSQU-UHFFFAOYSA-N 430.121 4.911 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1 409007817 SBJKTCDJFMFOKD-UHFFFAOYSA-N 435.505 4.931 0 40 IJAB COc1ccc(Cl)cc1NC(=O)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1775974031 APBZYJGJFXAGIG-KBPBESRZSA-N 439.741 4.708 0 40 IJAB O=C(CSc1nc2ccccc2n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 801393 HRTQQHYCRNYCON-UHFFFAOYSA-N 431.517 4.587 0 40 IJAB Cc1ccc2cc(CN(Cc3ccccc3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 883239 KRRJMQHIXYAHHV-UHFFFAOYSA-N 427.573 4.913 0 40 IJAB COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(Br)cc3)cc12 2083024 VNFWPPRRQWKNKW-UHFFFAOYSA-N 433.254 4.526 0 40 IJAB biogenic COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccccn2)cc1 2229839 OXLOPHADQRUICA-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CC(C)c1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 2361177 AFJANWBPFDEJLC-KKPNIWNPSA-N 446.584 4.533 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccccc3c2=O)cc1 2634922 QMGSYQAHIGFZLQ-ROUUACIJSA-N 435.593 4.545 0 40 IJAB COc1ccc(NC(=S)NCCCCCCNC(=S)Nc2ccc(OC)cc2)cc1 4065267 RGPZTGRLVVVSDF-UHFFFAOYSA-N 446.642 4.537 0 40 IJAB CCN(CC)CCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccco1 5171210 WGYUUVXFFBYVSA-UHFFFAOYSA-N 431.621 4.558 0 40 IJAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 8606645 ZLBIJHLTFLOTDR-RUZDIDTESA-N 440.503 4.712 0 40 IJAB O=C(CSc1nncn1-c1ccccc1)N1c2ccccc2OC[C@@H]1c1ccccc1 8965725 LGIWCEVRPJFVEM-OAQYLSRUSA-N 428.517 4.526 0 40 IJAB Cc1ccc(CN2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2)cc1 9063137 YOEKGZJLODELDW-UHFFFAOYSA-N 433.596 4.908 0 40 IJAB CCCCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 9096283 DRRIZJNZUUCUPZ-UHFFFAOYSA-N 443.525 4.605 0 40 IJAB Cc1ccc(-n2c(SCc3nnnn3-c3ccccc3)nnc2-c2ccccc2)cc1C 9127015 IRKPNBAJRJKGHR-UHFFFAOYSA-N 439.548 4.819 0 40 IJAB COc1ccccc1[C@H]1c2c(oc3ccc(C)cc3c2=O)C(=O)N1c1nc(C)c(C)s1 9215668 VZMYEQVQGNNWME-FQEVSTJZSA-N 432.501 4.933 0 40 IJAB C[C@H](Sc1nc2cccc3cccc([nH]1)c32)C(=O)Nc1ccc(N2CCOCC2)cc1 9337425 KXSRHMHFTYMOOR-INIZCTEOSA-N 432.549 4.672 0 40 IJAB CCOc1ncccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 9584114 FAAHJKBOTWHBKT-UHFFFAOYSA-N 426.856 4.722 0 40 IJAB C[C@@H](NCc1cc(=O)n2cc(Br)ccc2n1)c1cc(F)c(Cl)cc1Cl 9591752 VZQFCGMRLNCSBY-SECBINFHSA-N 445.119 4.754 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)Nc3nc(-c4ccccn4)cs3)s2)cc1OC 9658098 FXMPAXOTGZUZDA-UHFFFAOYSA-N 438.534 4.907 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc(Cl)c(Cl)c1 9707821 PDHHPBNSYKMREH-UHFFFAOYSA-N 434.308 4.689 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2C)c2ccccc23)cc1 9908866 AZPGBLXNYXOIJK-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB COc1ccc([C@H](NC(=O)c2cc3c(s2)-c2ccccc2CC3)c2nccn2C)cc1 12573379 QJTIFBWHRMYYJI-QFIPXVFZSA-N 429.545 4.775 0 40 IJAB COC(=O)c1ccc(O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(OC)c1 12771006 XVWUKEILLZWPBJ-SNVBAGLBSA-N 431.794 4.560 0 40 IJAB CC1CCN(Cc2nc(Sc3nnc(C4CC4)o3)c3c4c(sc3n2)CCC4)CC1 12791060 UNVPJOOZILUBFB-UHFFFAOYSA-N 427.599 4.824 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CCCC1 12873472 PYSOCVFDHFXBNZ-FQEVSTJZSA-N 447.004 4.767 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)c1ccc2c(c1)CCCC2 12922063 ZADHNCQTJCBGQF-UHFFFAOYSA-N 426.875 4.892 0 40 IJAB O=c1c2c3c(sc2nc(SC[C@@H](O)c2ccccc2)n1Cc1ccco1)CCCC3 12928435 KLXLMUXXSFDUFF-GOSISDBHSA-N 438.574 4.804 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3cc(Cl)ccc3s2)c1 13100800 OWRCIZJTOBNVFB-UHFFFAOYSA-N 447.390 4.737 0 40 IJAB CCN(CC)CC(=O)Nc1sc2c(c1C(=O)c1ccc(Br)cc1)CCC2 13496061 SCEDMECKYFAUAP-UHFFFAOYSA-N 435.387 4.511 0 40 IJAB Cc1nc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)sc1C 13500012 CVROGIPAOLVWOX-UHFFFAOYSA-N 446.627 4.883 0 40 IJAB CCCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccco1 13505917 RDRSCJNHKIFOMA-HSZRJFAPSA-N 440.565 4.579 0 40 IJAB Cc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1C 13944299 XEQWIDNRCXHPKW-OAHLLOKOSA-N 426.929 4.581 0 40 IJAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCC1 14161200 JUQWHAAUWYYIPU-KGLIPLIRSA-N 445.279 4.611 0 40 IJAB CCc1cccc(C)c1NC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 14427860 JREXAHQWJRCZBY-UHFFFAOYSA-N 428.488 4.615 0 40 IJAB CCCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2Cl)CC1 17098765 RAUZLXSFEXKKKR-UHFFFAOYSA-N 434.367 4.623 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2s1 17102332 OFYDIYSIBXLBMZ-UHFFFAOYSA-N 438.534 4.908 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)cc4)cc23)cc1 17306514 GHCQCTKCAOINIW-UHFFFAOYSA-N 446.532 4.612 0 40 IJAB O=C(N[C@@H](c1nccs1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)c1ccccc1 19369038 KRQQDLYWYYICOX-GHTZIAJQSA-N 427.520 4.805 0 40 IJAB O=C(CCn1ncc2ccccc21)N[C@H]1CCCc2c1cnn2Cc1ccccc1Cl 19376612 JRIMTOZSOXMXPX-NRFANRHFSA-N 433.943 4.518 0 40 IJAB CCOc1ccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)cc1 19532689 SZQVTLMFASBLMX-LOSJGSFVSA-N 433.548 4.623 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C3CCOCC3)CC2)sc1COc1ccc(Cl)cc1 19705354 VSZZNIVVOYXQMD-JOCHJYFZSA-N 437.005 4.536 0 40 IJAB CC[C@@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccc(C)cc1 19932677 UGVRCRLRSKWFSI-OAQYLSRUSA-N 438.524 4.577 0 40 IJAB CCCC(=O)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347273 PKINNKVVZRSOIJ-UHFFFAOYSA-N 441.575 4.973 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1cccc(C)c1 20617460 LWIKWLLVKAXXLR-SGEDCAFJSA-N 443.503 4.739 0 40 IJAB CCOC(=O)c1c(NC(=O)C2=Cc3cc(OC)ccc3OC=C2)sc2c1CC[C@H](C)C2 21797871 NGMMRIPLTIHLQW-AWEZNQCLSA-N 439.533 4.986 0 40 IJAB COc1ccc([C@@H](CNC(=O)Cc2ccc(OC)c(OC)c2)c2c[nH]c3ccccc23)cc1 23573181 OSVJPMFVZPAVGR-JOCHJYFZSA-N 444.531 4.685 0 40 IJAB Cc1cnc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3cccc(C(F)(F)F)c3)cs2)cn1 24842992 GEGFGPFNWOBNLY-MRXNPFEDSA-N 448.470 4.753 0 40 IJAB CCc1nc(SCC(=O)c2ccc3c(c2)OCO3)nc(N)c1-c1ccc(Cl)cc1 25588737 ZVESLXORNBAURC-UHFFFAOYSA-N 427.913 4.645 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 30870076 NYAFTPIKDBQHST-LSDHHAIUSA-N 443.396 4.642 0 40 IJAB CCc1ccccc1NC(=O)CNC(=O)c1ccccc1CSc1nc2ccccc2[nH]1 32972045 PBLSSKKKYDHTMU-UHFFFAOYSA-N 444.560 4.786 0 40 IJAB COc1cc(NC(=O)c2ccc(C)c(F)c2)c(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1OC 40087645 XHJMXYJZROLZMW-HOTGVXAUSA-N 428.504 4.807 0 40 IJAB COc1ccc(C(=O)N(Cc2ccccn2)Cc2ccc(Br)cc2F)cc1 72276831 GIYDVQGWVHXKOH-UHFFFAOYSA-N 429.289 4.834 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2CCc1ccccc1 72371126 ZVLPGOZNTGLBLR-HSZRJFAPSA-N 446.595 4.551 0 40 IJAB CN(CCCc1cc(-c2ccc(F)cc2)[nH]n1)Cc1nnc(-c2ccccc2Cl)o1 89346102 HVLAXVWVSYOBNY-UHFFFAOYSA-N 425.895 4.984 0 40 IJAB CCc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 220282372 MXXXSJASESHJTP-ROUUACIJSA-N 430.614 4.578 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1cccc(C)c1)S(C)(=O)=O 220503708 QSMCJWPNISJAAH-QGZVFWFLSA-N 448.894 4.851 0 40 IJAB COCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@@H](C)[C@@H]4C)ccc32)c1-c1ccc(F)cc1 223061990 RQWJYQLSLQFHSJ-VWKPWSFCSA-N 434.515 4.994 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223271944 ZKRKIADGXYMTBV-IBGZPJMESA-N 442.575 4.836 0 40 IJAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 223362372 YSGPNOMERYEOKZ-YADHBBJMSA-N 445.500 4.806 0 40 IJAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 223362556 FDSUBXMGHZXLFT-FGZHOGPDSA-N 445.500 4.806 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 223946151 OFJSCIFRSMVAOK-QFIPXVFZSA-N 428.598 4.511 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224048627 WHYHZNBKJQREQS-INIZCTEOSA-N 428.941 4.940 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 224244811 SVVXIAUTGBZZPS-SFHVURJKSA-N 433.017 4.763 0 40 IJAB C[C@H]1CCCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2Cl)C1 224247002 SMYOWWYVRDYRDK-AWEZNQCLSA-N 441.380 4.691 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 224329809 ABUDGJUNSRCIQV-SANMLTNESA-N 446.566 4.843 0 40 IJAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1C 224802990 UKSDZNRJMHUKMZ-XZOQPEGZSA-N 436.581 4.714 0 40 IJAB Cc1ccc(CSCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1 224906206 ZBSXRIKZSYYSKF-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 225054736 QBKOSZFENPMZAF-LEWJYISDSA-N 426.626 4.869 0 40 IJAB CCOc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1 225544547 BFILODLUDNHOCV-NKFKGCMQSA-N 432.520 4.507 0 40 IJAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C 225638380 QRPBNDAXRSOYRM-BJKOFHAPSA-N 447.608 4.521 0 40 IJAB C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225958061 CLWJJFRNUDZXRE-RTBURBONSA-N 438.645 4.751 0 40 IJAB O=C1CCCC[C@]2(CN(Cc3cccc(OCc4ccccn4)c3)C[C@H]2c2ccccc2)N1 257309968 UDCRBAHPPWKMFO-XTEPFMGCSA-N 441.575 4.689 0 40 IJAB CCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1NC(=O)c1cccc(Cl)c1 408557501 NCSUKNDZZZOKCB-UHFFFAOYSA-N 436.961 4.602 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 408662958 OJDUHICTKNIZTR-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB COCCn1cc2c3c(cccc31)N=C1CN(C(C)=O)C(O)=C1[C@@H]2c1ccc(SC)cc1 1547212418 PYUCWKOUURHRFI-JOCHJYFZSA-N 447.560 4.859 0 40 IJAB COC(=O)[C@@H]1c2ccccc2OCCN1C(=O)c1cccc(Oc2ccc(Cl)cc2)c1 1616442380 VLRFIONUPDDSHR-QFIPXVFZSA-N 437.879 4.881 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Cl)cc2)n2nc(-c3ccccc3)nc2N1 950564 CMZAKTONFMCKBX-NRFANRHFSA-N 442.910 4.921 0 40 IJAB CC(=O)Oc1cc(N(C)Cc2ccccc2)c(OC(C)=O)cc1N(C)Cc1ccccc1 1664757 ULBODYXINJFGMR-UHFFFAOYSA-N 432.520 4.810 0 40 IJAB CC(=O)c1ccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1 2264177 INRZMQBJUPJUQD-UHFFFAOYSA-N 428.492 4.848 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2c(C)cccc2C)cc1 2417029 XTGCJBQCRKAMNN-UHFFFAOYSA-N 444.531 4.785 0 40 IJAB COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4ccccc4OC)cc2-3)OCO5)cc1 2688464 MPWRPMIUPIYYHY-UHFFFAOYSA-N 439.471 4.997 0 40 IJAB Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccc(Cl)cc2)o1 2796501 MJDZYDXREMBRPD-UHFFFAOYSA-N 441.837 4.856 0 40 IJAB Cc1nc2cc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)ccc2s1 3187479 JMWCTWIDGZNURV-UHFFFAOYSA-N 437.546 4.682 0 40 IJAB O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)Nc1c(Cl)cc(Cl)cc1Cl 3285016 DVUFSLCWZNEQHU-UHFFFAOYSA-N 441.698 4.569 0 40 IJAB O=C(COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)c1ccccc1)c1ccc(Br)cc1 4179262 CMCWEFUSUQTTGL-OVQGTLEDSA-N 441.321 4.720 0 40 IJAB CCS(=O)(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1cc2ccc(OC)cc2nc1Cl 4199640 WLEWYBTZDCMGAN-NRFANRHFSA-N 443.956 4.706 0 40 IJAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NC1CCCCC1)C1CCCCC1)OCO3 6445082 IRQGJRBKOACIDF-UHFFFAOYSA-N 441.597 4.599 0 40 IJAB Cc1c(CC(=O)NCCc2c[nH]c3ccccc23)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8791550 FMWFKCUUGSNZGX-UHFFFAOYSA-N 444.531 4.588 0 40 IJAB biogenic C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1)c1ccccc1 8810188 IUXIBNLBDWEMID-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 9233809 JPVZREZXSQXWLT-LZYBPNLTSA-N 445.422 4.569 0 40 IJAB CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409162 VZFRXFULKISOAE-SANMLTNESA-N 439.515 4.969 0 40 IJAB CSc1ccc(C(=O)CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 9512276 GHUSIMRCXALNBY-FQEVSTJZSA-N 425.550 4.896 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1cccc(C)c1 9539585 CVKYBHXHFJIFRC-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)Nc3cc(C)on3)c2C)cc1 9581310 YWYLTJMADFECQH-UHFFFAOYSA-N 429.476 4.919 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccco1 9639272 NXJXQAXUQKTEGJ-AWEZNQCLSA-N 442.928 4.802 0 40 IJAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1=O 9740134 OPGYRKYNZXNPRU-DEOSSOPVSA-N 449.894 4.538 0 40 IJAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(C(=O)O)cc1 9908149 PRGLJKCQMLHTQW-UHFFFAOYSA-N 429.501 4.968 0 40 IJAB Cc1nc2c(ccc3nc(NC(=O)c4cccc(S(=O)(=O)C(C)C)c4)sc32)s1 10253422 NFDKVSKNIGCFEP-UHFFFAOYSA-N 431.564 4.649 0 40 IJAB O=c1c(-c2ccccc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(C[C@H]1CCCO1)C3 12442621 YMOIUWRJOBGOHJ-OAHLLOKOSA-N 431.410 4.810 0 40 IJAB biogenic CC[C@H](c1nnc(S[C@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)n1Cc1ccccc1)N(C)C 12569544 CMJQKJBYBWXGRB-CTAFRAEOSA-N 443.661 4.609 0 40 IJAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1ccc(N2CCCCC2)cc1 13109765 XXWAAOGWTYZISW-UHFFFAOYSA-N 433.581 4.866 0 40 IJAB O=C(c1ccc(Br)cc1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 13499954 CLPGVPYYFUDVQD-UHFFFAOYSA-N 448.320 4.528 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)N3c4ccccc4C[C@H]3C)cc2)S(C)(=O)=O)c1 13672347 UIRQKDOWRNVBAX-LJQANCHMSA-N 434.561 4.553 0 40 IJAB FC(F)(F)c1nc(N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2n1 14123786 POXJKRVCKVYCOJ-UHFFFAOYSA-N 429.471 4.581 0 40 IJAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 17097840 PFTRIGXXZYRYDC-CSKARUKUSA-N 432.351 4.704 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373096 FHJAUWUWIZIPRK-OFNKIYASSA-N 443.551 4.557 0 40 IJAB CCN1CCN(C(=O)[C@@H]2CC=CCC2)C[C@@H](Cc2ccccc2-c2ccccc2OC)C1=O 19527673 LOKSIDLLQNSJDP-FYYLOGMGSA-N 446.591 4.568 0 40 IJAB CNc1cc(C2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)nc(-c2cccnc2)n1 19592223 JTTOFCGFMQOMGK-UHFFFAOYSA-N 447.926 5.000 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 20024293 UECOSVXEOBLNOE-RUZDIDTESA-N 448.588 4.922 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c(C)c1 20037573 HBZRVCFKTSARNV-UHFFFAOYSA-N 446.931 4.827 0 40 IJAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1cccc(O)c1 21005640 MIYWNLYENOMSDV-XMMPIXPASA-N 441.487 4.740 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)no2)cc1 21805316 JJSZICSPFQXMJT-OAQYLSRUSA-N 425.916 4.571 0 40 IJAB Cc1nc(C2(NC(=O)Cc3csc(COc4ccc(Cl)cc4)n3)CCCCC2)no1 23508475 BGPPLIXDHPZWFH-UHFFFAOYSA-N 446.960 4.585 0 40 IJAB COc1ccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1Cc1ccccc1 23885290 HLPPXUDOBMZWDQ-UHFFFAOYSA-N 446.528 4.734 0 40 IJAB CC(=O)c1cccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)c1 27970711 JCGOPHCTDLGVNT-UHFFFAOYSA-N 426.314 4.766 0 40 IJAB COCCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccc(Cl)cc1 28363091 WDQBYSSUYWLUHY-UHFFFAOYSA-N 430.961 4.593 0 40 IJAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)c2ccccc2)cc1 30848745 FKYKPFLHYHGROQ-RUZDIDTESA-N 448.588 4.607 0 40 IJAB CC(C)c1noc(-c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)n1 32578912 XEFMECAFDCESRR-UHFFFAOYSA-N 434.265 4.779 0 40 IJAB COc1ccc([C@@H](CSc2nnc(-c3ccccn3)n2-c2ccccc2)OC(C)=O)cc1 32934938 KFHFGBAULKPCTJ-JOCHJYFZSA-N 446.532 4.734 0 40 IJAB CC(C)Cc1ccc(-c2cnc(CCC(=O)N[C@@H](C)c3ccc4c(c3)NC(=O)CO4)o2)cc1 33119783 SNCFEYJBLOKUCX-KRWDZBQOSA-N 447.535 4.681 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)oc1NC[C@@H]1CCCO1 36293383 YXTNPFVTZPDDBM-INIZCTEOSA-N 436.892 4.558 0 40 IJAB Cc1cc2oc(=O)cc(CN3CCC[C@@H](C(=O)Nc4nccs4)C3)c2cc1C(C)C 40149649 UBOGLWCLNMBJLQ-MRXNPFEDSA-N 425.554 4.532 0 40 IJAB O=c1c2sccc2n2c(SCc3ccc(F)cc3)nnc2n1Cc1cccs1 45924506 CPMOTUQHMBRLIY-UHFFFAOYSA-N 428.539 4.647 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317262 GXFCVZQXTMCEPF-ZZXKWVIFSA-N 433.232 4.912 0 40 IJAB CC(C)[C@@H](NC(=O)[C@H](C)Oc1ccc(Br)cc1)c1nc(-c2ccccc2)no1 57991133 WULWUIJFJWNMPU-KBXCAEBGSA-N 444.329 4.780 0 40 IJAB COc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(N(C)C)cc2)cc1F 67259092 ZGIUZJNBXRAVNM-UHFFFAOYSA-N 435.524 4.892 0 40 IJAB CCc1cc2c(=O)c(-c3ccccc3Cl)c(C)oc2c(COC(C)=O)c1OC(C)=O 72238416 HJIGOZOYDMUHEG-UHFFFAOYSA-N 428.868 4.973 0 40 IJAB Cc1nc(Cn2c(C)nc3ccccc3c2=O)cc(NCC2(c3ccccc3)CCCC2)n1 72373371 JNZXESDOYFCGLW-UHFFFAOYSA-N 439.563 4.776 0 40 IJAB CC(C)CN(C[C@@H](O)c1ccc(F)cc1)C(=O)Nc1ccccc1OC[C@@H]1CCCCO1 79015183 JQKZUZKOWJICLJ-JTHBVZDNSA-N 444.547 4.997 0 40 IJAB CCCC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 222554675 AFRMWNZWGCSZBJ-VWLOTQADSA-N 436.596 4.884 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 222997021 TXADBUNNEGWVRP-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)cc1 224574523 YECYNVLSNQEUKG-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224676803 MRARNJHLLYTKQZ-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB Cn1c(=O)sc2cc(NC(=O)COc3ccc4ccccc4c3Br)ccc21 225046858 JTDHLMFVFDLFFU-UHFFFAOYSA-N 443.322 4.533 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225422549 KITFAPMLSFALNC-RTBURBONSA-N 447.044 4.948 0 40 IJAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225667334 FGDARALSTGCTIL-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CCc1nc(-c2cccc(C(F)(F)F)c2)no1 225804472 ICNLPJSLSLFNDP-UHFFFAOYSA-N 425.794 4.989 0 40 IJAB COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccc(C(C)C)cc2)c1 226355181 XQNPXNQDJNIACQ-UHFFFAOYSA-N 438.505 4.904 0 40 IJAB Cc1cccnc1Nc1cccc([C@@H]2CCCN(C(=O)Cc3ccc4c(c3)CCCO4)C2)n1 257281647 OQHXTWDAHGPOEU-JOCHJYFZSA-N 442.563 4.802 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5c(OC)cccc5[nH]4)C3)o2)c1 257313502 USVDMLXNUYTJBP-SFHVURJKSA-N 445.519 4.784 0 40 IJAB CCCn1nc(C)c(C(=O)N2CC3(CO[C@@H]4c5ccc(C)cc5OC(C)(C)[C@H]4C3)C2)c1C 257328563 XGFFRHSXIRQKEC-NZQKXSOJSA-N 437.584 4.609 0 40 IJAB O=C([C@@H](c1ccccc1)C1CCCCC1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1 257331278 XSCPIXUAYYPIMP-NVQXNPDNSA-N 431.580 4.716 0 40 IJAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N1CCC(Cc2ccccc2)CC1 408704482 ODGUXCXNHYGJCM-UHFFFAOYSA-N 448.588 4.610 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)C1=O 409020466 PQCXIXZDOGKWQE-UOEVCUDDSA-N 425.506 4.562 0 40 IJAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409144232 NQBVRZDAKDRLAG-XDHOZWIPSA-N 447.940 4.919 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccccc1 409151004 FMOUZHYYHDESOU-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 409177025 BAQGJIUDQCGGOB-VCHYOVAHSA-N 430.913 4.722 0 40 IJAB CCN1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 585105668 ANHGMWKHDKFKLF-GOTSBHOMSA-N 436.983 4.657 0 40 IJAB O=C(O)COc1ccccc1CN1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 585183354 INDLZWDTMSFLIC-HXUWFJFHSA-N 426.900 4.719 0 40 IJAB CCCc1c(C(=O)O[C@H](C)c2ncccc2Br)nnn1-c1cccc(Cl)c1 1129690112 YPDWDQHSPMNZTF-GFCCVEGCSA-N 449.736 4.949 0 40 IJAB c1ccc(C[C@@H]2COC(C3(C4=N[C@H](Cc5ccccc5)CO4)Cc4ccccc4C3)=N2)cc1 1988179747 UMTCVPCXPUJJIQ-CLJLJLNGSA-N 436.555 4.852 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)CC 649846 STDZCFZXHQAROP-WJDWOHSUSA-N 444.281 4.508 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccncc2)cc1 796371 VGHMYRVZGWRAMM-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)cc2c1 880588 JAFPSCBDSWBJKZ-UHFFFAOYSA-N 443.016 4.505 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363703 GVHPUJZZZYIEOU-CQSZACIVSA-N 438.336 4.612 0 40 IJAB O=C1C(=O)N(OCc2ccc(Cl)cc2)[C@H]2CCCC[C@@H]2N1OCc1ccc(Cl)cc1 1813349 HLDVEGQHXFBFIU-PMACEKPBSA-N 449.334 4.539 0 40 IJAB Fc1ccc(Cn2cc3c(-c4ccc5c(c4)OCO5)nnc-3c3cc4c(cc32)OCO4)cc1 2688742 UYOLHLNGDVXDLS-UHFFFAOYSA-N 441.418 4.848 0 40 IJAB COc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](C)C3)cc(OC)c1OC 2744904 YEWFELXPMAMJAN-CYBMUJFWSA-N 447.553 4.716 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N[C@H]1CCCc2ccccc21 3341821 QVVDXGLUWIOMDO-QFIPXVFZSA-N 441.560 4.615 0 40 IJAB Cc1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1 3353553 WZWOOKCUSOYDAS-UHFFFAOYSA-N 426.851 4.979 0 40 IJAB Cn1cnnc1S[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 3525443 BDECXQWKDZAQBJ-HNNXBMFYSA-N 426.851 4.959 0 40 IJAB COCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(C(C)(C)C)cc1 6075527 VBPDBMOJWVIOES-UHFFFAOYSA-N 444.645 4.820 0 40 IJAB COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 8582570 SWINKHGANXBBSL-UHFFFAOYSA-N 431.492 4.981 0 40 IJAB CCc1ccccc1NC(=O)CN(C)C(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1 8707654 MHEQEBHHPJZUEW-UHFFFAOYSA-N 446.576 4.977 0 40 IJAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C 8918001 ZEJRMEFSBLSGKA-ZXTLDZKUSA-N 441.999 4.714 0 40 IJAB COc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1 9111666 VNZXNNDQTUGVJM-HSZRJFAPSA-N 438.911 4.872 0 40 IJAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)C1=O 9337621 ZZLZULGQCNMHOF-RUZDIDTESA-N 439.531 4.834 0 40 IJAB COc1cc(/C=C/C(=O)OCc2ccc(-n3nc(C)cc3C)cc2)ccc1OC(F)F 9349408 XJOALUWBJIWOGK-YRNVUSSQSA-N 428.435 4.856 0 40 IJAB COc1ccc(-c2nsc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 9404040 MMZFMEXTNQVKKW-UHFFFAOYSA-N 425.457 4.963 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 9466318 DCAYNKPAQCXEQL-QGZVFWFLSA-N 449.605 4.684 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1c2ccccc2OC[C@H]1c1ccccc1 9549019 PCPHPGSUUZUXRF-FQEVSTJZSA-N 428.517 4.731 0 40 IJAB O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1 9634526 INUDRSCVOYJXHG-UHFFFAOYSA-N 448.363 4.578 0 40 IJAB COc1ccccc1[C@@H]1[C@@H](C(=O)Nc2cccc(C)n2)CCC(=O)N1c1ccc(C)cc1 9671031 FLVDRADROLGCDU-SQJMNOBHSA-N 429.520 4.830 0 40 IJAB COc1ccc(C)cc1CN(C)C(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 9918836 IAEZQICKZDOEHC-UHFFFAOYSA-N 430.548 4.668 0 40 IJAB O=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2c(F)cc(F)cc2s1 10381589 JPXFQLHDWOJUIG-SNAWJCMRSA-N 430.505 4.969 0 40 IJAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(F)cc3)nc2s1 12583900 IERLRIOPFJNVBU-UHFFFAOYSA-N 428.510 4.776 0 40 IJAB Cc1cccc(-n2nnnc2S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1C 12683203 ZUNDBYOBLPPIKW-NRFANRHFSA-N 433.512 4.890 0 40 IJAB O=C(CNC(=O)c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1Br 12787303 LVZQJDMUVWWHJO-UHFFFAOYSA-N 433.689 4.731 0 40 IJAB O=C(N[C@@H](CCCc1ccccc1)c1ccccc1)c1ccc(N2CCCS2(=O)=O)cc1 12794682 YRTVPTCNMZMSSF-VWLOTQADSA-N 448.588 4.721 0 40 IJAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCc2sccc2[C@@H]1c1cccs1 12996939 UPITYLFKZGZBPJ-QGZVFWFLSA-N 439.530 4.594 0 40 IJAB CSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13097825 IDFRRQOVTLFYGP-NSHDSACASA-N 434.489 4.994 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CNCCc3ccc(C(F)(F)F)cc3)cs2)cc1 13116264 UNWBTJAYLBSXHT-UHFFFAOYSA-N 433.499 4.984 0 40 IJAB COc1ccccc1N(C(C)=O)c1nc(CSc2nc(-c3cccs3)n[nH]2)cs1 14077446 JHVZGGPEXIJEFF-UHFFFAOYSA-N 443.579 4.975 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14184323 RCVAKBSTCXMLAP-MRXNPFEDSA-N 436.562 4.845 0 40 IJAB COc1cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1 14201883 TUSYHAYIFWPGOX-UHFFFAOYSA-N 432.520 4.602 0 40 IJAB COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(C)c(Cl)c2)cs1 15880767 UEBMHAGLZQZDIG-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1CCC1=CCCCC1 16031430 KXGJTPOHAWXRTK-SHQCIBLASA-N 439.559 4.743 0 40 IJAB biogenic CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2s1 17098282 TZBMKOJBMATLDV-UHFFFAOYSA-N 432.958 4.815 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)CCc2ccccc2)C1 19591443 GHQRIRXYNUAUDT-NDEPHWFRSA-N 444.550 4.633 0 40 IJAB CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(N)=O)cc1 19632062 BXVJENXYCHMRFS-MSOLQXFVSA-N 440.565 4.771 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 19634321 JBINVYBWEJICGN-HWMSQKFYSA-N 441.549 4.894 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)c3cc4ccccc4o3)C2)ncc1C(=O)Nc1ccccc1 19765535 APJZXBYXZXUQAA-IBGZPJMESA-N 440.503 4.803 0 40 IJAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 19860129 CMPFICRPHYSMQD-LJQANCHMSA-N 434.989 4.644 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c(C)c1 20449444 BBQWALJQXCQITL-QGZVFWFLSA-N 438.524 4.835 0 40 IJAB O=C1COc2ccc(S(=O)(=O)Nc3ccccc3Sc3ccc(Cl)cc3)cc2N1 24262834 QXYPPGFWSSMPKX-UHFFFAOYSA-N 446.937 4.623 0 40 IJAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Oc3ccccc3Cl)cc1)C2=O 24837264 FZEULLLVYVBRJW-WNSKOXEYSA-N 441.915 4.572 0 40 IJAB CCCCC(=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1CCS(=O)(=O)C1 27664083 QBDHHXCULQHDSO-KRWDZBQOSA-N 443.487 4.671 0 40 IJAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(OCc2cn3ccccc3n2)c1 32845062 ISPIQZDFVYGMML-UHFFFAOYSA-N 433.483 4.723 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1 36661051 UFXNJPZJBWOWBC-UHFFFAOYSA-N 433.577 4.821 0 40 IJAB COc1ccc(NC(=O)c2sc(N(Cc3ccccc3)C(C)=O)nc2C)cc1Cl 44893781 IAANNKPDSCZDGL-UHFFFAOYSA-N 429.929 4.919 0 40 IJAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 44949777 PPJYRRYAUAESSB-NRFANRHFSA-N 434.989 4.786 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(F)c(F)c1 57487576 TYLHZLAXQHMHSG-UHFFFAOYSA-N 447.463 4.595 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cc(F)cc4nc(C)c(C)nc34)n2)cc1OC 58406315 ADULSTZQJHMNEV-UHFFFAOYSA-N 438.484 4.779 0 40 IJAB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc(Br)c1O 60479311 OQGIDXLOGBVDHG-UHFFFAOYSA-N 435.343 4.787 0 40 IJAB Cc1cccc(N2CCN(c3nc4c(-c5ccc(Cl)cc5)csc4c(=O)[nH]3)CC2)c1 64611597 GYXUBRLQANKZJK-UHFFFAOYSA-N 436.968 4.940 0 40 IJAB Cn1c(/C=c2\sc3nc4ccccc4n3c2=O)ccc1-c1cc(Cl)cc(Cl)c1 67300016 VJGBFDNCEWGGNH-ODLFYWEKSA-N 426.328 4.769 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1C 69720756 QRHGXFCUXNLVFW-UHFFFAOYSA-N 442.519 4.543 0 40 IJAB Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1 72377078 ZXRPJYBCYDVOEN-QFIPXVFZSA-N 429.499 4.643 0 40 IJAB Cc1ccnn1[C@@H](C)C(=O)N1CCC[C@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 72390263 XIQRYSYUTGMHCB-GJZGRUSLSA-N 449.477 4.837 0 40 IJAB CC[C@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)C(C)C)cc1 89942357 SXPBUKCPHNBJMU-XDHUDOTRSA-N 430.614 4.837 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 205692947 YWQUMHCSXVGCFV-WOJGMQOQSA-N 431.897 4.518 0 40 IJAB CC[C@H](C(=O)NCCCc1ccc(C(C)C)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220556826 WCOMKBFPLBVUGM-HSZRJFAPSA-N 444.641 4.720 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 222446692 CDQKSPNKFAKXGN-HSZRJFAPSA-N 426.626 4.950 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 222473498 QZYUFKXZPNMSQU-GBXCKJPGSA-N 440.584 4.576 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 222934195 MASHANRBMXGSGO-XMMPIXPASA-N 432.564 4.593 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2cccc3ccccc23)cc1OC 223089388 SYHZCVPCIDBZOM-JWGURIENSA-N 442.471 4.860 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 223123316 DCCGBKWDOMOHCW-RTBURBONSA-N 436.527 4.690 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 223190386 ZDVZXKPXURQGTB-IBGZPJMESA-N 430.976 4.669 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223805159 SDZRLTIYNLVJJK-QFIPXVFZSA-N 436.596 4.939 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224230125 HJDGTSYCZWZFRV-HXUWFJFHSA-N 445.003 4.997 0 40 IJAB CN(c1cccc(C(=O)N2CCCc3ccccc32)c1)S(=O)(=O)c1ccc(Cl)cc1 224273149 OTBICOVJOVWERE-UHFFFAOYSA-N 440.952 4.758 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCc3ccc(F)cc3)c2)cc1 224400554 XRUBQSKUBCJWSO-UHFFFAOYSA-N 446.931 4.561 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 224642602 KXBSPLNFLWFUMX-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224767696 NQEAMEQLCLUGEW-SANMLTNESA-N 428.576 4.702 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225242733 JRVFJOYVOBTQGD-IRXDYDNUSA-N 434.552 4.530 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 225371539 BYTXPKQPNPYFHL-PMACEKPBSA-N 440.584 4.529 0 40 IJAB O=C1O[C@]2(CCN(C(=O)C3(c4ccc(F)cc4Cl)CCCC3)C2)CN1c1ccccc1 257214726 CNEWYZWBOINMAT-QHCPKHFHSA-N 442.918 4.919 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)n1 257271897 NAFXWVBSCFWCCW-KRWDZBQOSA-N 434.874 4.725 0 40 IJAB CCc1cccc2c(CN3CCO[C@@H](c4c(C(=O)NC)sc5ccccc45)C3)cn(C)c12 257306490 SULWZDOJZPUQQO-OAQYLSRUSA-N 447.604 4.889 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(Cl)c2)CC1 257327891 XDEXZXXJJRNHSF-UHFFFAOYSA-N 433.983 4.973 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC[C@H](C)c1ccccc1 260850958 UFSMVYPPVKEVJD-IBGZPJMESA-N 448.588 4.906 0 40 IJAB O=Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccccc1Cl 320119259 OXEUCUACKXGEDE-UHFFFAOYSA-N 447.510 4.695 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3C(=O)OC(C)C)C(=O)[C@H]21)c1ccccc1 408625847 ZIAHTKYRTFHYSR-FAYOUJPWSA-N 427.500 4.647 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 408678150 GGQFLFFEGXUMCU-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408826312 GEFKRDIDSMAEBW-UHFFFAOYSA-N 445.632 4.527 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409203630 WXZNBRIJRFKBES-UOEVCUDDSA-N 425.506 4.644 0 40 IJAB CCOc1cc(C(=O)O)cc(I)c1OCc1cccc(Cl)c1 1505840603 YEGKLESXZCLJLU-UHFFFAOYSA-N 432.641 4.621 0 40 IJAB O=C(c1ccc(Cl)cc1)n1c(Br)nc(Br)c1Br 538146 OTPRLPCKQDZVGR-UHFFFAOYSA-N 443.320 4.513 0 40 IJAB biogenic,in-vitro O=C(COc1cccc(NC(=O)c2cccs2)c1)Nc1ccc(Br)cc1 873409 LKQRAEZIMOWYHI-UHFFFAOYSA-N 431.311 4.780 0 40 IJAB Cc1ccc2cc(CN(Cc3cccnc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 874557 BQFFTALGJITMHB-UHFFFAOYSA-N 432.524 4.770 0 40 IJAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 878154 XDTWSXYZNPROIN-UHFFFAOYSA-N 449.502 4.794 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 982885 IZVOFYATKXUYAB-RUZDIDTESA-N 445.544 4.672 0 40 IJAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 1325917 NRXHZPGMTFOIGB-QHCPKHFHSA-N 448.636 4.828 0 40 IJAB CCCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1770162 LVRHGICGBYXGDJ-UHFFFAOYSA-N 433.254 4.680 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 1935336 MAZKFDQTWCWKNK-VZUCSPMQSA-N 448.331 4.841 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2C(=O)N(Cc3ccccc3)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1 2137463 JKISLDIHZYPIGE-CAKYRVLISA-N 426.516 4.875 0 40 IJAB biogenic Brc1ccc(-c2noc(-c3ccc(I)cc3)n2)cc1 2311795 BZKJUWVLNPGGFX-UHFFFAOYSA-N 427.039 4.771 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CN(C2CCCC2)c2nc3ccccc3nc21 2423436 WNIJZSFZTCDHJO-UHFFFAOYSA-N 449.363 4.852 0 40 IJAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1 6146712 XZJRGPGLBJRBFM-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1O[C@H](C)c1ccccc1 6458598 SOVJBVYYVHADQB-MXJLDLDKSA-N 442.540 4.996 0 40 IJAB Cc1cc2oc(C(=O)N(Cc3ccccc3F)[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl 8612160 LTMPYUBNWPLKOL-MRXNPFEDSA-N 449.931 4.672 0 40 IJAB CCCN1C(SCc2ccc(Br)cc2)=NS(=O)(=O)c2ccccc21 8757164 UNTHPXDCSRZHGP-UHFFFAOYSA-N 425.373 4.657 0 40 IJAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(N2CCCCC2)cc1 8780374 JIASBVAOFWSYQK-UHFFFAOYSA-N 443.547 4.624 0 40 IJAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2cccc(OC)c2o1 9306105 QCMBFCOQEATDCZ-HNNXBMFYSA-N 436.537 4.689 0 40 IJAB COc1ccc([C@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC 9360579 ROTCUWUVLDPCSI-DEOSSOPVSA-N 429.451 4.983 0 40 IJAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4ncc(-c5ccc(F)cc5)o4)C3=O)ccc2c1 9376018 AJBQIEXTZACWDR-RUZDIDTESA-N 445.450 4.610 0 40 IJAB Cc1ccc2c(Cl)c(C(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)sc2c1 9459619 AGEOPUGSIMDHCA-CYBMUJFWSA-N 440.011 4.754 0 40 IJAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 9592963 BPCLYTSFOXOAAD-QHCPKHFHSA-N 445.446 4.700 0 40 IJAB O=C(CNC(=O)c1ccc(Cl)cc1)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10042491 AYHIVNLWEGSOGH-JOCHJYFZSA-N 442.298 4.891 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 12447746 NPJSJMKFSSRSAK-UHFFFAOYSA-N 444.553 4.690 0 40 IJAB Cc1cc(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(C)n1C[C@@H]1COc2ccccc2O1 12638188 SUBDXYNWHVYPSZ-VZOQVYJPSA-N 449.478 4.523 0 40 IJAB CC(=O)c1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 12772638 LKXIUAGTIVNBON-OAQYLSRUSA-N 431.460 4.559 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)Nc1nc(-c2cc(F)ccc2F)cs1 12854020 FIWFKIKIWQSYBW-UHFFFAOYSA-N 431.489 4.556 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c(C(=O)O)c1OC 13551550 LDQBZPLRPVJFHJ-OPAMFIHVSA-N 436.489 4.706 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716821 HDCVLRVYZHQMNX-SFHVURJKSA-N 429.369 4.794 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 13992487 YMRVXXCLNPILNC-LJQANCHMSA-N 438.549 4.819 0 40 IJAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1 17968721 VPASHMGPXVMRID-UHFFFAOYSA-N 429.476 4.523 0 40 IJAB COc1cccc(CN2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)c1 19755849 CWGGFZLHIAPZNS-HSZRJFAPSA-N 446.551 4.782 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449504 DPAKLXDIOFWLRC-AWEZNQCLSA-N 444.915 4.871 0 40 IJAB CN(C)C1(CN/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)c3ccccc32)CCCCC1 20665103 YUQBDIJCTFNKTA-CJLVFECKSA-N 437.971 4.722 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)c2ccccc2)cc1 22315522 LBJNWPXZYKIXLZ-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3cccs3)nc12 22997942 BILBBAJYJUJVEV-UHFFFAOYSA-N 436.002 4.689 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1cc(-c2ccco2)on1 24434936 JLSCHRZQEUWSKT-UHFFFAOYSA-N 443.868 4.641 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN1CC(=O)N1CCC[C@@H]2CCCC[C@@H]21 26604005 ZFBPURINRJYPBM-YSSFQJQWSA-N 438.399 4.578 0 40 IJAB CCN1C/C(=C/c2ccc(OC)c(OC(F)F)c2)c2nc3ccccc3c(C(=O)O)c2C1 33469823 PZIQOUUWOJJUAO-GDNBJRDFSA-N 440.446 4.919 0 40 IJAB Clc1ccccc1CN1CCN(c2nc(N3CCCCCC3)c3ccccc3n2)CC1 41149357 YREQRRKRGNNHPU-UHFFFAOYSA-N 436.003 4.986 0 40 IJAB COc1ccc(NC(=O)c2ccc(O[C@H](C)c3ccccc3)nc2)cc1N1CCCC1=O 48331951 ZGJIMBCESCGZQB-QGZVFWFLSA-N 431.492 4.609 0 40 IJAB CC1CCN(c2nccnc2Oc2ccc(C(=O)N[C@H]3CCc4ccccc43)cc2)CC1 49006030 XRIGHBRRNQATHD-QHCPKHFHSA-N 428.536 4.923 0 40 IJAB S=C(NCCc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccc2nccnc2c1 58268760 YMBWJQJYCRPQJC-QFIPXVFZSA-N 443.601 4.960 0 40 IJAB COc1ccc(-n2c(SCc3cc(F)cc(F)c3)nc3ccccc3c2=O)cc1OC 67260477 CWRMMWGTBYOUJO-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)NCc1cccc(-c2nn(C)cc2-c2ccncc2)c1 72344981 AULLRLLVDHOOEA-QHCPKHFHSA-N 444.510 4.762 0 40 IJAB O=C(c1cccc(N2CCOCC2)c1)N1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1 72361049 JUVANSXNFSCADM-QFIPXVFZSA-N 445.538 4.744 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2ccc(OC[C@H]3CCCO3)cc2)n1 89466086 BQNIGFOFASXRNF-QGZVFWFLSA-N 431.945 4.984 0 40 IJAB COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)C[C@H]2C)c1 96600550 PRAKJIZVYUUZDJ-PDMVANRTSA-N 438.612 4.520 0 40 IJAB biogenic CC[C@@H](C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)N(c1cccc(C)c1)S(C)(=O)=O 220515202 MCYUYBIMWZPIPO-AVRDEDQJSA-N 430.614 4.715 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 222934400 GJXFYERBWFXHKP-DEOSSOPVSA-N 438.612 4.737 0 40 IJAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223506899 AWHZHBVQFYMELZ-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 223817730 OVCURIPPSREVNK-JOCHJYFZSA-N 428.548 4.545 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224033210 FATTZBQILQFMII-QFIPXVFZSA-N 440.952 4.948 0 40 IJAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)c1 224246529 QIDJANJYWXVFQO-RPWUZVMVSA-N 425.561 4.812 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 224690294 WZMQOJUJEZVPQO-HSZRJFAPSA-N 445.003 4.915 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 224702396 CRRSSHKYPHGUBF-IBGZPJMESA-N 442.987 4.893 0 40 IJAB Cc1ccccc1OC[C@@H](C)NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 225222363 OEORZRZDGBZNLL-MLPWYGTASA-N 434.561 4.720 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225496647 XNNSHMCQLNAIOK-INIZCTEOSA-N 437.367 4.623 0 40 IJAB O=C(O)CN(Cc1ccc(F)cc1)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257332961 XZLOMUXPSZDDGL-UHFFFAOYSA-N 437.515 4.727 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(C)C)cc2)cc1 408548430 RMLWBGBMVVJZER-UHFFFAOYSA-N 438.549 4.896 0 40 IJAB CCN1CCN(C(=S)c2cccc(OC)c2OCc2ccc(Cl)c(Cl)c2)CC1 408573299 JSIXQTZCIHRUQB-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB O=C(Sc1nnc(-c2ccccc2Cl)o1)c1ccc(I)cc1 408588316 VOAPTAFHDSBRQC-UHFFFAOYSA-N 442.665 4.927 0 40 IJAB CCC(CC)C(=O)N1CC[C@H]2CC(=O)Nc3cc(-c4cccnc4)ccc3OCC[C@H]2C1 1534646489 MFFFWIPHMJZAAR-UNMCSNQZSA-N 435.568 4.761 0 40 IJAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)Nc1ccccc1 916995 LGBVDNKBHNWUDI-UHFFFAOYSA-N 447.539 4.808 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCO4)cc1C 930053 UONOZAGKSBXNJD-UHFFFAOYSA-N 437.521 4.660 0 40 IJAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccccc3N3CCCCC3)n21 1368666 HJXBMVKVAMCGJI-UHFFFAOYSA-N 447.608 4.957 0 40 IJAB Cc1cc(C)c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c(C)c1 1784951 NWNPQCQQUIQTQQ-MRXNPFEDSA-N 438.597 4.568 0 40 IJAB CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1 2367312 SMJAMIKZZUEZLP-UHFFFAOYSA-N 434.521 4.881 0 40 IJAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nnc(C)s1 2617631 DLRNHCYYUVCKLQ-NSHDSACASA-N 433.580 4.871 0 40 IJAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@](C)(CC(C)C)C2=O)c2ccccc21 2644054 HFDGIPDHFMABDK-AREMUKBSSA-N 431.536 4.868 0 40 IJAB O=C(Nc1ccc(Cl)cn1)c1ccn(COc2ccc(Cl)cc2Br)n1 2793401 LJFYTLFPZAXFOS-UHFFFAOYSA-N 442.100 4.636 0 40 IJAB CCc1ccc(NC(=O)c2cc(S(=O)(=O)N(CC)Cc3ccccc3)ccc2F)cc1 3024697 WVZKXCCFZPFHTJ-UHFFFAOYSA-N 440.540 4.851 0 40 IJAB COc1ccc(Nc2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)s2)cc1 3346567 GVDMQKYTJUCKIX-CHWSQXEVSA-N 432.546 4.787 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)OC(C)(C)C)[C@H](C)CC)o1 8602293 SNBPXMMMSKYCPX-RDTXWAMCSA-N 448.589 4.975 0 40 IJAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc3ccccc3s2)CC1 8654557 FCTUUTCEDROHFP-UHFFFAOYSA-N 442.484 4.763 0 40 IJAB COc1cc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)ccc1OCCC(C)C 8834592 UDLFURDCBKPLQM-UHFFFAOYSA-N 446.341 4.921 0 40 IJAB Cc1n[nH]c2c1[C@@H](c1ccc(Br)cc1)N(CCc1c[nH]c3ccccc13)C2=O 8992797 WYZYGNIPIPJPQT-OAQYLSRUSA-N 435.325 4.750 0 40 IJAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccccc1Cl 9347811 NMFBJHPPCLHMDB-LJQANCHMSA-N 428.883 4.866 0 40 IJAB O=C(c1ccc(Br)o1)N1CCN=C1SCc1ccc(Br)cc1 9381042 CRUACMMMYMKCKY-UHFFFAOYSA-N 444.148 4.550 0 40 IJAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(/C=C/c2ccccn2)c1 9469015 AJQNWFHFRMHYSS-OTOIZHKDSA-N 435.474 4.923 0 40 IJAB CCC(=O)N(c1nnc(SCC(=O)N[C@@H](C)c2cccc3ccccc23)s1)C1CC1 9477180 BKVSOJCQHLRAAB-AWEZNQCLSA-N 440.594 4.566 0 40 IJAB O=C(CSCC(=O)N1c2ccccc2CCc2ccccc21)N1CCc2ccccc21 9489152 HLADDNRZGCHBAL-UHFFFAOYSA-N 428.557 4.772 0 40 IJAB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1 9599599 VLFIDVUKYDUKFP-UHFFFAOYSA-N 444.503 4.816 0 40 IJAB O=C(CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1)Nc1ccccc1F 9707873 PUXLLHNCUBTFLG-UHFFFAOYSA-N 441.919 4.505 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)Cc2c(F)cccc2Cl)o1 9730356 KBWCLXALPPDMQD-UHFFFAOYSA-N 427.819 4.778 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)c2ccccc2)n1C 10059049 ZRDPWNPJSMZEGU-LJQANCHMSA-N 442.972 4.571 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCc3cn4ccccc4n3)cc12 10355896 ZKJQIFYWVLOBPU-UHFFFAOYSA-N 449.967 4.728 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1NC(C)=O 10516211 WDIJJYVJELIYGI-UHFFFAOYSA-N 428.535 4.606 0 40 IJAB COc1cc(Cl)c(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1OC 11070272 GCSOCWDEZALNAF-UHFFFAOYSA-N 429.879 4.813 0 40 IJAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccccc3I)c12 12768822 JIRXTFPEQDKGTH-UHFFFAOYSA-N 445.216 4.648 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@@H]4C)n12)CC[C@@H](C)C3 13499807 AAMVMQWWPYQZOT-KGLIPLIRSA-N 443.642 4.519 0 40 IJAB O=C(CC1c2ccccc2Oc2ccccc21)N1CCC[C@H]1c1nc(-c2ccncc2)n[nH]1 13565807 PULZBABTHMPJFK-NRFANRHFSA-N 437.503 4.858 0 40 IJAB OCCn1c(-c2ccccc2)c(-c2ccccc2)c2c1ncn1nc(-c3ccccc3O)nc21 13572097 IYIYYCMTNBAJPM-UHFFFAOYSA-N 447.498 4.778 0 40 IJAB Cc1n[nH]c(-c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2O)c1Oc1ccccc1 13689351 QWQURQGGXZGIDQ-UHFFFAOYSA-N 443.503 4.920 0 40 IJAB COc1ccc(CN(Cc2cc(=O)n3cc(C)ccc3n2)[C@H](C)Cc2cccs2)cc1 14713128 KBXUFYLWADULKN-LJQANCHMSA-N 433.577 4.706 0 40 IJAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3)c3ccccc32)cc1 15680793 WCBMGNDAVXILMP-UHFFFAOYSA-N 432.545 4.816 0 40 IJAB CCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2nc(SC)[nH]c(=O)c12 16046183 WHLRWRJUZKPWAO-UHFFFAOYSA-N 444.727 4.844 0 40 IJAB Cc1ccc(OCCNC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c(C)c1 16047111 MMLXKIMDOWSHQC-UHFFFAOYSA-N 430.548 4.504 0 40 IJAB CCn1ncc2nc(-c3ccc(OC)c(COc4ccc5ccccc5c4)c3)[nH]c(=O)c21 17094838 NTRDVWPPKDZCRR-UHFFFAOYSA-N 426.476 4.547 0 40 IJAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 17097772 GVTMAYPWIBOOJD-UHFFFAOYSA-N 431.989 4.777 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCc4ccc(F)cc4)CC3)C2=O)cc1 18220131 PZODSESFAZEWNZ-DEOSSOPVSA-N 438.543 4.591 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19448683 NRUAQYVSKLCQLN-RBJSKKJNSA-N 445.607 4.615 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cc(C(C)C)no4)CC3)noc2n1 19522074 PKHRPPZANVYADO-UHFFFAOYSA-N 436.434 4.935 0 40 IJAB CC(C)c1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1 20063405 GZJVOYQYKHPZIM-UHFFFAOYSA-N 432.545 4.988 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(F)c3)c(Cl)c2)cc1 20456959 KEYIPNIHVIVHOE-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB O=C1CN(C(=O)c2c(F)cccc2F)[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28048091 UNNLOFQMGYJNKH-OAQYLSRUSA-N 430.813 4.941 0 40 IJAB C[C@@H](c1nnc(Sc2nccc(C(F)(F)F)n2)n1-c1ccccc1)N1CCCCC1 29438817 WJSUOKWSJKKUQW-AWEZNQCLSA-N 434.491 4.774 0 40 IJAB CC(C)Oc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 32116557 CXIGHDQFTAIHDP-UHFFFAOYSA-N 429.108 4.957 0 40 IJAB COc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 32672325 UKOBVGDXQVBHIV-UHFFFAOYSA-N 437.521 4.653 0 40 IJAB CCn1cc(-c2nc(-c3ccccc3OC)no2)c(=O)c2cc(F)c(N3CCCCC3)cc21 33255948 FVIXUSDWFDZRIX-UHFFFAOYSA-N 448.498 4.876 0 40 IJAB CCn1cc([C@@H](C)NC(=O)c2cc(C3CC3)nc3onc(-c4ccc(OC)cc4)c23)c(C)n1 36619367 JSVWJXYZKOPLOI-CQSZACIVSA-N 445.523 4.792 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 36623435 USNXXRJRUWCLFS-MRXNPFEDSA-N 434.989 4.568 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccccc1 39985319 NJDWJCRIEGCXRA-UHFFFAOYSA-N 444.940 4.782 0 40 IJAB COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)CCn1c(=O)oc2ccccc21 58156863 ARXYHOGOJGKSTL-HXUWFJFHSA-N 444.531 4.653 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)cc1 67217150 MVRRKTCKWDXKLQ-UHFFFAOYSA-N 449.601 4.781 0 40 IJAB COc1ccc(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c(OC)c1 72390211 VTBOTERQOSZLLX-OAHLLOKOSA-N 435.446 4.947 0 40 IJAB COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 106758374 KOEYPQSKMUFGDP-GRSHGNNSSA-N 440.908 4.552 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 113966008 IDPMCGFQSOFRLQ-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccccc1 210806188 KBYCSNUTCGYLNY-PXLXIMEGSA-N 444.512 4.941 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c(C)c1 219183633 BFWWEDMYVZBSQA-LJQANCHMSA-N 446.572 4.720 0 40 IJAB CCOc1ccc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 220684185 MCLFXGUBRRQZBD-KRWDZBQOSA-N 445.368 4.575 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 222888767 VLMIQFVAEPMJFM-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB COc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223084123 WGMHGCANSJVSBA-LJQANCHMSA-N 440.584 4.529 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223118838 MNZOUWMGDMAIJB-IBGZPJMESA-N 445.003 4.874 0 40 IJAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223355406 YXLPNMMRZDFQIA-BJKOFHAPSA-N 443.576 4.704 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCC2=CCCCC2)cc1 223758871 FCVXOQFVVKGAOT-UHFFFAOYSA-N 432.973 4.536 0 40 IJAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 223841141 AJXPVKMYNVBEKN-UHFFFAOYSA-N 428.215 4.600 0 40 IJAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224612864 WVSVHJSYCACESN-DNQXCXABSA-N 442.544 4.764 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 224692226 NFOZQHKTJXKQNL-IBGZPJMESA-N 430.976 4.751 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 225025939 GFERECWCVSLULY-JOCHJYFZSA-N 442.987 4.975 0 40 IJAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225380640 NUBMWKLJVIIOII-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4[nH]cnc4C)CC3)CO[C@H]21 257236796 HDVFRCQTFISNQM-SIKLNZKXSA-N 425.573 4.648 0 40 IJAB COc1ccc([C@@H]2CN(C(C)=O)CCN2Cc2ccccc2-c2ccccc2OC)cc1 257270221 MTGAKANHHDKFGL-SANMLTNESA-N 430.548 4.776 0 40 IJAB Cc1ccc(F)cc1NC(=O)CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12 257301760 RZVSFTSKFBVEBF-INIZCTEOSA-N 426.513 4.693 0 40 IJAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 260846298 KZZBHZSWIYFQQB-QGZVFWFLSA-N 436.533 4.996 0 40 IJAB COc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1 408561753 KWZSOMODEIIZNY-UHFFFAOYSA-N 449.290 4.543 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@H](C=C3C)[C@H]2C1=O 408674431 ZVJCFYIPRYVSSE-CVNLYIMZSA-N 428.532 4.765 0 40 IJAB Cc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)s1 408688831 REGRTKVKFRGVAJ-QGZVFWFLSA-N 444.516 4.784 0 40 IJAB CCCc1sc2nc(SCC(=O)OCC)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409118862 QHHVGYHXOYSMHQ-UHFFFAOYSA-N 446.594 4.762 0 40 IJAB Cc1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 409243494 WWUHKMPYEXZKEF-HXUWFJFHSA-N 436.577 4.914 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 409317204 SNDOQDCMSQBMTH-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N[C@H](c1ccccc1)c1cccc(Cl)c1 501449182 DHTHKXFCGCNURL-AREMUKBSSA-N 445.950 4.962 0 40 IJAB CCn1cc([C@H]2CSCCN2C(=O)c2ccc(Oc3ccc(F)cc3F)cc2)cn1 683360444 JWCPLQMCAIICQO-HXUWFJFHSA-N 429.492 4.904 0 40 IJAB C[C@H]1CCCCN1CCCCNC(=O)N1CCC[C@H]1Cc1ccccc1Br 1681760916 VGLXLFQPURIPRS-ICSRJNTNSA-N 436.438 4.820 0 40 IJAB Cc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1C 878969 XEWORGVZSFDUTC-XXBNENTESA-N 449.620 4.762 0 40 IJAB CCOC(=O)CSc1nnc(CNc2ccc(C)c(Cl)c2)n1-c1ccc(C)cc1 917399 ANEDTWOITFQPLW-UHFFFAOYSA-N 430.961 4.805 0 40 IJAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 1222379 VYHMBPOQFGQNKR-QHCPKHFHSA-N 449.620 4.509 0 40 IJAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 2265651 FUMIWZBOAWRZDW-NRFANRHFSA-N 449.503 4.591 0 40 IJAB COC(=O)c1cc(C)sc1NC(=O)c1ccn(COc2c(Cl)cccc2Cl)n1 2805283 ATJLENBATCRUCR-UHFFFAOYSA-N 440.308 4.635 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1 3472407 WJQBRHJXIGEQSI-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CCCCn1c(SCC(=O)N2c3ccc(F)cc3CC[C@@H]2C)nc2ccccc2c1=O 6481655 ZTLADHVDVGDCKW-INIZCTEOSA-N 439.556 4.796 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 8826336 NEBSYHCBFSMWQX-UHFFFAOYSA-N 442.494 4.767 0 40 IJAB Cc1ccc2nc(Cl)c([C@H]3CC(c4cccs4)=NN3C(=O)CCC(=O)O)cc2c1 8830130 XLQROXSEHISHMD-QGZVFWFLSA-N 427.913 4.801 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1nc2ccccc2s1 8880526 KLDOAVKJMIPMMH-VAWYXSNFSA-N 433.455 4.816 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1cccc2ccccc12 8927796 MLWACLSEJMPPLN-MHZLTWQESA-N 425.459 4.986 0 40 IJAB CCOc1cc(C(=O)Nc2nc3c(OC)ccc(OC)c3s2)cc(OCC)c1OCC 8956144 ZMNWYXOHKJLQQA-UHFFFAOYSA-N 446.525 4.762 0 40 IJAB COc1ccc(C2=C/C(=C3/N=C(c4ccc(F)cc4)OC3=O)c3ccccc3O2)cc1OC 8994145 KKJQLRGFUBKECF-CLCOLTQESA-N 443.430 4.991 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1OCC 9194987 NGODDNALUSUTSZ-AWEZNQCLSA-N 445.903 4.902 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(NC2CC2)s1 9496380 CCOBVMOSOROOLG-UHFFFAOYSA-N 434.974 4.777 0 40 IJAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(Cl)ccc32)c1 9856152 JBOJQPQWOWLZNP-UHFFFAOYSA-N 446.890 4.533 0 40 IJAB O=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 9950159 SFYHCIGIJHYHOO-HSZRJFAPSA-N 427.548 4.879 0 40 IJAB COc1cc(CN(C(=O)NCCSCc2ccccc2)C2CC2)ccc1OC(F)F 10276661 OSIPOFAABUSJKR-UHFFFAOYSA-N 436.524 4.904 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4sc(C)nc4C)C3)cc2N1 12183554 CBGQAOJUXLXDSN-SQWLQELKSA-N 441.523 4.674 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H]4CSc5ncc(C)c(=O)n54)cc3)sc2c1 12236598 RPSZQQCNICJHBF-QGZVFWFLSA-N 448.573 4.812 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2ccccc2c1 12568838 QPFVOWCDGCLUIE-INIZCTEOSA-N 429.549 4.798 0 40 IJAB CCOC(=O)Nc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)s1 12979680 VPYBAXQQVWKROE-UHFFFAOYSA-N 441.749 4.798 0 40 IJAB O=C(COC(=O)CCCSc1nc2ccccc2s1)NCc1ccc(Cl)cc1 13056481 PUZNSYUPLFNGBA-UHFFFAOYSA-N 434.970 4.682 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C)n12)CCCC3 13499888 VNNPOEIGPXUAGW-UHFFFAOYSA-N 437.594 4.819 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@H](Sc1ncnc2[nH]cnc12)c1ccccc1 13578851 NVYZKSUVXLTQQX-MRXNPFEDSA-N 440.326 4.588 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cc(Cl)ccc1OC 14084800 WFLCFNWXLSSAFT-UHFFFAOYSA-N 430.961 4.975 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 14397799 IHYDQOQLICSNFA-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1cccc(C)c1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 14397992 OIZGGEPZHPONAI-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2cc(Cl)cc(Cl)c2)cc1 14411611 QLNRDDQDEJZIFA-UHFFFAOYSA-N 443.396 4.659 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3Br)c2)c1 15350242 HQIGOWFFYCIOGH-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1occc1-c1nnc(SCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)n1C 16810503 HUCKGWBWPDHMRP-UHFFFAOYSA-N 447.495 4.514 0 40 IJAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21)Nc1ccc(F)cc1 17177744 WMKHETGLTUNZMB-UHFFFAOYSA-N 440.471 4.532 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2cccnc2)nc2c1CCCN2CCc1ccccc1 19753001 PAVSVKRINAPFSR-XMMPIXPASA-N 441.579 4.543 0 40 IJAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cccc(Cl)c4)sc3C)cc21 19796521 ZFFYOZPUOLESRV-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB CCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20447946 RYSUAMOKOPBSBE-UHFFFAOYSA-N 446.594 4.573 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4c(C)cc(C)cc4Cl)cc3n2)cc1 20610087 GRLHJFBLJUNRMO-UHFFFAOYSA-N 436.899 4.717 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2c[nH]c3ccccc23)n2c1nc1ccccc12 20801982 WIQRHCVXNNKHHX-XZOQPEGZSA-N 444.535 4.823 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 20802738 GHJGQCZFUMGEOB-GOTSBHOMSA-N 449.551 4.596 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 22428345 FUEFIGMXHLGPFO-SFHVURJKSA-N 442.968 4.721 0 40 IJAB CC[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 22526587 DVTBXLNUBWFUKY-MRXNPFEDSA-N 449.787 4.680 0 40 IJAB COc1ccc(-c2csc(SCc3ccc(C(=O)N4CCCC4)o3)n2)cc1OC 23136445 SUBZLPSRKVJRBO-UHFFFAOYSA-N 430.551 4.949 0 40 IJAB COc1cccc(CSc2nnc(N(c3ccccc3)C(C)C)c(=O)n2-n2cccc2)c1 28535055 IWBDGAKKYIOSGA-UHFFFAOYSA-N 447.564 4.599 0 40 IJAB Cc1ccc(NC(=O)C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1 29896902 AKOJWHQGBIHBFY-UHFFFAOYSA-N 425.348 4.543 0 40 IJAB CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1OCC 31904065 UVHLSQZMBRFDBD-UHFFFAOYSA-N 425.550 4.875 0 40 IJAB O=C1CCCc2cc(C(=O)CSc3nn(-c4ccccc4)c(=S)s3)ccc2N1 32324672 ZUUNELBIFUUSDO-UHFFFAOYSA-N 427.576 4.913 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(OC)cc4C)cc3)n2)cc1 32578518 CZKVOQRYRJSYEF-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB O=C(Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1)Nc1ccc(F)c(Cl)c1 33067764 UKMZCISGKGJFGM-UHFFFAOYSA-N 438.846 4.710 0 40 IJAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC[C@H](C)C3)c(O)n2n1 36370431 RPKHDHKQRPZVIK-BLLLJJGKSA-N 435.391 4.643 0 40 IJAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)c12 40043334 BXIWCLVGTQNJSE-FQEVSTJZSA-N 434.540 4.539 0 40 IJAB Cc1ccc(C)n1-c1nc(CC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cs1 40132279 JLLNBVHPHDXVHA-UHFFFAOYSA-N 428.945 4.512 0 40 IJAB CCOc1ccc(CNC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1OCC 44882945 QBBHBPWTERLCAQ-HXUWFJFHSA-N 430.976 4.666 0 40 IJAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccc2nccnc2c1 48279991 RJFUEUNPTRUSFY-QHCPKHFHSA-N 448.935 4.823 0 40 IJAB C[C@@H](c1ccccc1)N(C)CC(=O)NCCSCc1ccc(Br)s1 49581176 RLAKHCQQHUINGM-AWEZNQCLSA-N 427.433 4.553 0 40 IJAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(Cc5cccc6cccnc56)CC4)c23)C1 57378952 FZMAGDWKARZXQS-QGZVFWFLSA-N 429.593 4.687 0 40 IJAB CCN(CC)[C@@H](CNC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 58133584 NWUYGTOUBYKNBN-GCJKJVERSA-N 442.629 4.967 0 40 IJAB Cc1nc(CSc2ccccc2C(=O)NCCNc2ncnc3ccccc23)cs1 58216208 DRMIKPWSFQOIRE-UHFFFAOYSA-N 435.578 4.529 0 40 IJAB CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@@H](c1ccc(F)c(Cl)c1)N2 65298622 LHWUDZUQOONMAK-IBGZPJMESA-N 445.922 4.657 0 40 IJAB biogenic CN(C[C@H]1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)C1)C(=O)OC(C)(C)C 65578227 SAUPVZDLFWXVAQ-OAQYLSRUSA-N 438.568 4.985 0 40 IJAB O=C(NC1CCN(CC2CCCCC2)CC1)c1cccc(NC(=O)C2CCCCC2)c1 71840006 RHQBELSZEPSKOC-UHFFFAOYSA-N 425.617 4.980 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1ccc(COC)cc1 72370387 CMHBLAGKSFSQGB-IBGZPJMESA-N 436.577 4.645 0 40 IJAB COc1ccc(OCCc2cc([C@H]3CCN(C(=O)C(C)(C)c4ccc(C)cc4)C3)n[nH]2)cc1 72371799 MBFYVQXJXOOPAT-FQEVSTJZSA-N 447.579 4.642 0 40 IJAB COc1ccccc1NC(=O)NC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1 90591622 JNWXQZHVKSVERK-UHFFFAOYSA-N 437.931 4.596 0 40 IJAB CC(=O)Nc1ccc(C2=N/C(=C\c3sc(Oc4ccccc4)nc3Cl)C(=O)O2)cc1 96310829 GPNJGWJSKADHOE-WJDWOHSUSA-N 439.880 4.892 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCC(c3nnc4ccccn34)CC2)c1 96955533 KEZQXRKVMXZDQJ-VWLOTQADSA-N 439.563 4.906 0 40 IJAB CCOc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccncc3)CC2)cc1 100738828 QFEZNYFBDXAGMB-DKXQDJALSA-N 444.579 4.878 0 40 IJAB COc1ccc(C)cc1N1C(=O)N[C@H]2C[C@@]1(C)Oc1c(OC)cc(Br)cc12 101353050 USOLELLCBQHGHM-VBKZILBWSA-N 433.302 4.544 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccc(F)cc1 102404927 LDXGQGGKZYDBHG-USJZOSNVSA-N 443.496 4.501 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccc(C)cc1 102404963 LLGMNZJAUKGBDU-CAMMJAKZSA-N 439.533 4.670 0 40 IJAB COc1ccc(C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1F 103040830 NHHHADPRPCQUHZ-RKOMNEFPSA-N 439.321 4.684 0 40 IJAB C[C@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1)c1ccccc1 217454725 IJYJSJIZOSVAJF-KRWDZBQOSA-N 428.554 4.727 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 219677316 NIJMUXKYRQMGIL-HNNXBMFYSA-N 445.357 4.918 0 40 IJAB CCOc1cccc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 220688770 NSPLSHCTDQVPTM-QGZVFWFLSA-N 445.368 4.575 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220717610 NOOAPFLHFPICRI-INIZCTEOSA-N 448.894 4.851 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 222887136 RMUFLHKWHMUNOD-HSZRJFAPSA-N 442.625 4.651 0 40 IJAB COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(C)=O 223406914 HWSPYXBTDXMMGK-DEOSSOPVSA-N 436.939 4.755 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 223463329 MTEWJHJASJHECQ-GOSISDBHSA-N 430.976 4.615 0 40 IJAB C[C@H](NC(=O)c1cccc(OCc2ccccc2Cl)c1)c1ccc(S(C)(=O)=O)cc1 223876474 BJKISZXIALWDDK-INIZCTEOSA-N 443.952 4.814 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 224183384 AEIQZIVHAOAZDH-RUZDIDTESA-N 436.596 4.857 0 40 IJAB Cc1ccc(CN(C)C(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)cc1 224336552 IIPUAFUJJIPEQA-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 224594074 RJVVGZUHSSLSTA-HSZRJFAPSA-N 426.626 4.975 0 40 IJAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224612945 WVSVHJSYCACESN-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C)ccc1Br 224934930 DOAYPHRPRYUPCW-MOPGFXCFSA-N 427.371 4.668 0 40 IJAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccccc2F)CCCCC1 225545510 RPSPOCIHQKAZRM-UHFFFAOYSA-N 440.559 4.767 0 40 IJAB Cc1ccc(NC(=S)NCCCSCc2ccccc2F)cc1N1CCCC1=O 225613425 DTPCIHLROQRXSZ-UHFFFAOYSA-N 431.602 4.871 0 40 IJAB CCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 225969964 BFTUDXYZQVFTME-UHFFFAOYSA-N 442.924 4.585 0 40 IJAB Cc1cccc(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](C(=O)O)(C5)C3)C4)c(=O)c2Cl)c1C 245231691 IRIDLCMQKASONT-YJEDKTMASA-N 427.932 4.637 0 40 IJAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 245238426 NUVMBBGVVOIKFU-LIOHBJMPSA-N 439.511 4.947 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)NC(=S)N1 408606112 ODVMTVJKTFRULP-KRWDZBQOSA-N 425.337 4.998 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 408702961 LBIWXQBVWLJNQP-UHFFFAOYSA-N 442.512 4.803 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1C 409328865 BQYKLXZPASOVOP-UHFFFAOYSA-N 438.597 4.655 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCc3ccccc3)cc2c1 875402 ZEXOTRDVRGGPKE-UHFFFAOYSA-N 431.561 4.815 0 40 IJAB Cc1cc2cc(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 880665 UFJQMPHVQXMKEO-UHFFFAOYSA-N 443.016 4.559 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 1368161 KNBPULYWIQYEBP-SNVBAGLBSA-N 449.985 4.502 0 40 IJAB CCCc1cc(=O)oc2c(C)c(OC(=O)CCCNC(=O)OCc3ccccc3)ccc12 2096433 ZAMQRCWLWRIIQV-UHFFFAOYSA-N 437.492 4.666 0 40 IJAB biogenic O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 2397505 OHCBQWSSETXFCD-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccncc2)cc1 2450004 XROBTNMRRZCJOJ-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl 2618551 AVWRKBGZGOBGLL-UHFFFAOYSA-N 440.908 4.500 0 40 IJAB CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 2761660 DVQFSZUENBDSNY-UHFFFAOYSA-N 446.547 4.754 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769226 PUJFJKWAOBFBTD-UHFFFAOYSA-N 426.854 4.960 0 40 IJAB O=C(COc1cc(Cl)c(Cl)cc1Cl)OCC(=O)N1CCCc2ccccc21 3243038 RSRVXLQKHLKEMZ-UHFFFAOYSA-N 428.699 4.548 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1C 3301701 CMBSACKQYCYRIA-UHFFFAOYSA-N 436.581 4.848 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)CSc3nnc4nc(C)cc(C)n34)cc2)cc1 3346682 FIUDUVADQYYGEU-UHFFFAOYSA-N 449.536 4.663 0 40 IJAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 3370879 RYJUMIJOQXHPFN-JOCHJYFZSA-N 448.350 4.697 0 40 IJAB Cc1ccc(-c2csc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)n2)cc1 3410915 AXGVOYOTSMSGIX-UHFFFAOYSA-N 430.533 4.807 0 40 IJAB COc1ccc(CCNc2nc(-c3ccccc3OC)cc(C(F)(F)F)n2)cc1OC 4757741 WPHSMJYVJOLTKP-UHFFFAOYSA-N 433.430 4.843 0 40 IJAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(C)C1CCCCC1 4931501 GXFHBMPTGYBKMP-UHFFFAOYSA-N 425.504 4.539 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccccn2)cc1 6181801 ABSRXIWOBZINAQ-RUZDIDTESA-N 442.544 4.717 0 40 IJAB CC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(-c3cccc(C)c3)no2)cc1 8586913 ZPTLWMLMJRKBBY-UHFFFAOYSA-N 427.460 4.932 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2cn(C)c3cc(N4CCCC[C@@H]4C)c(F)cc3c2=O)c1 8596877 RJCVHJZJWXLWES-KRWDZBQOSA-N 442.556 4.506 0 40 IJAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)cc1 8851496 IVGIXOGMDDZCTK-UHFFFAOYSA-N 447.969 4.717 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4ccco4)cc3)s2)cc1 9062306 MXKXGGPBOKJOIO-OUKQBFOZSA-N 446.488 4.711 0 40 IJAB COc1cc(CCC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc(OC)c1OC 9383815 KLOXHGLAAYQZCX-UHFFFAOYSA-N 430.501 4.855 0 40 IJAB Cc1ccsc1CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(F)c(Cl)c1 9389820 XFFZTOJHPZWMNY-UHFFFAOYSA-N 441.915 4.943 0 40 IJAB CC1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3C3CC3)cc2)CC1 9416117 UTSWCCVBTRLGKO-UHFFFAOYSA-N 448.596 4.642 0 40 IJAB CCCC1=C(C(=O)OCC)S[C@@]2(SC(C(C)=O)=NN2c2ccc(Cl)cc2)N1C 9430990 XKILTULBNKDFNA-LJQANCHMSA-N 439.990 4.660 0 40 IJAB CN(C)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccc(F)cc2s1 9603856 IRICWJIRRXVOPO-UHFFFAOYSA-N 447.535 4.875 0 40 IJAB CC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(C)s2)[C@@H]1c1ccc(F)cc1 9614625 LEHKYDCNGSHJBB-IBGZPJMESA-N 439.541 4.814 0 40 IJAB Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(c2ccc(C(=O)O)cc2)C3=O)cc1 9679114 ZPZCAJXFULSLLX-HSZRJFAPSA-N 427.435 4.972 0 40 IJAB O=C(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCC[C@H](C(F)(F)F)C1 10289280 BTEVGFVCVHZYSJ-AWEZNQCLSA-N 446.878 4.555 0 40 IJAB COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1Cl 10369524 RIVIPNPVRMKQPA-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3C)c3ccccn23)cc1 12342153 WFVUGLGSGAGIKO-UHFFFAOYSA-N 433.895 4.975 0 40 IJAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2C)c(C)o1 12415505 MFJDZFWRQKFJFX-UHFFFAOYSA-N 445.523 4.866 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2C)cc1 12569821 AVZKJHJAGRORFH-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB COc1cccc(CN(C)c2nc(CN3CCCC3)nc3sc(C)c(C)c23)c1OC 12759080 FJQMKCDLKHCCRF-UHFFFAOYSA-N 426.586 4.558 0 40 IJAB Nc1nnc(SCC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)s1 12806729 OHCMSBWCIGUNAA-UHFFFAOYSA-N 449.045 4.863 0 40 IJAB COc1ccc(S(=O)(=O)n2ccc(-c3ccccc3OCc3ccc(F)cc3)n2)cc1 12952313 OYVUBJSOQWNRKZ-UHFFFAOYSA-N 438.480 4.514 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)OCc4ccccc4)n12)CCCC3 13499893 JHEWMMWLDAVVBD-UHFFFAOYSA-N 438.578 4.616 0 40 IJAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4ccccc4F)nnc3c2c1C 13500006 HTBXWMRXCCXVDP-UHFFFAOYSA-N 429.546 4.949 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)c1 13512128 XATAJJAOIZKNSV-UHFFFAOYSA-N 448.548 4.829 0 40 IJAB C[C@H](OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)N[C@H](C)c1ccccc1 13522824 INNGBKVQZUHADZ-MSOLQXFVSA-N 425.488 4.720 0 40 IJAB Cc1ccc([C@@H](OC(=O)c2cc3sccc3n2C)C(=O)NCCc2ccccc2)cc1 13561523 WBBPRRHYOIZBTI-HSZRJFAPSA-N 432.545 4.805 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)nc2sc3c(=O)n(CCc4ccccc4)nnc3c12 13734776 LHPKLDQXZBNIFD-UHFFFAOYSA-N 433.924 4.668 0 40 IJAB COc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)cc(OC)c1OC 13805768 AZMYLCISHXMSSC-UHFFFAOYSA-N 440.308 4.790 0 40 IJAB COc1ccc2c(CC(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)coc2c1 16045734 HXOAFRJRQNVSHZ-UHFFFAOYSA-N 444.443 4.604 0 40 IJAB COc1ccccc1OCCNCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 16695503 HQQVTIUGWJMOFN-OAQYLSRUSA-N 434.561 4.544 0 40 IJAB COC(=O)c1ccc(C(=O)Nc2ccc3nc(NC(=O)C4CCCCC4)sc3c2)cc1 18194237 GIMIDCKWDJYEBC-UHFFFAOYSA-N 437.521 4.854 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)Cc3ccc(F)cc3)CC1)N2 19084167 USULNLXKYYYXOI-RBUKOAKNSA-N 448.533 4.791 0 40 IJAB O=C(CCCn1ccnc1)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19344264 PLQAMCZWEATMGS-OAHLLOKOSA-N 449.502 4.607 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC(C)(C)C)C1 19448787 SXYPSPGHGHYHPE-HHHXNRCGSA-N 435.612 4.861 0 40 IJAB CC(C)Oc1ccc(CN2CCC([C@H](NC(=O)c3ccccn3)c3ccccn3)CC2)cc1 19450600 GSDNGJBNYBGPSZ-SANMLTNESA-N 444.579 4.647 0 40 IJAB CC(=O)Nc1ccc(CN2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1 19689993 JQMBYVBIQACGGF-HSZRJFAPSA-N 433.531 4.644 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)Cc3ccc(OC)c(OC)c3)c2)cc1 19691380 VZNXZOZFZCWHBL-DEOSSOPVSA-N 446.547 4.989 0 40 IJAB COc1cccc(-c2nnc(CSc3nnc(-c4cc(Cl)ccc4OC)o3)o2)c1 19929150 IXBYIDQLDPZFLZ-UHFFFAOYSA-N 430.873 4.750 0 40 IJAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1 20153755 GVTZDXUJXNNONR-UHFFFAOYSA-N 432.954 4.698 0 40 IJAB COc1cc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC[C@@H](C)C3)c2cc1OC 20381274 OXXSIOGALLVOFM-QGZVFWFLSA-N 440.565 4.630 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2 20445852 OMANPMKCCGHYRA-VQTJNVASSA-N 441.988 4.899 0 40 IJAB CC[C@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 20456429 QLQNTSIMNAJBSN-LEWJYISDSA-N 437.005 4.788 0 40 IJAB O=C1S/C(=C\c2ccc(I)o2)C(=O)N1c1ccc(Cl)cc1 20458015 SVFUDESQLFRTMT-XFFZJAGNSA-N 431.638 4.779 0 40 IJAB CCc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 21145453 LHJBOLVOUNUEPG-UHFFFAOYSA-N 429.549 4.682 0 40 IJAB CCCc1ccc([C@H](C)NC(=O)CN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1 22923200 XCKCKKXKQWRSQK-QFIPXVFZSA-N 435.656 4.932 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 30943822 LHOSOUGOSXVPNS-SFHVURJKSA-N 429.402 4.799 0 40 IJAB O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2ncnc3c2oc2ccccc23)CC1 33290430 XZYNAAWXUGVFKU-UHFFFAOYSA-N 438.890 4.701 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)c1ccccc1 33445973 MANLRJMJDHXVAX-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCn1cc(CN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)c2ccccc2)c(C)n1 36616736 BVFCEPBLYVOHBF-UHFFFAOYSA-N 428.540 4.526 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)cc2N(C)C1=O 41155974 CKKBQSUNMCESAQ-HNNXBMFYSA-N 436.895 4.915 0 40 IJAB Cc1cc2nc(NN)sc2c(C)c1NC(=O)COc1c(C)cc(Cl)cc1Cl 45890377 JCFROWIAWLPZGR-UHFFFAOYSA-N 425.341 4.831 0 40 IJAB Cc1csc([C@@](O)(CC(=O)NCc2ccccc2Oc2ccccc2)C(F)(F)F)n1 60215384 CSNDMAFVIHGJKT-FQEVSTJZSA-N 436.455 4.700 0 40 IJAB O=C(NCCc1ccccc1Br)N1CCC(c2nc3ccccc3o2)CC1 64242836 NVWFNBHMDOFZDQ-UHFFFAOYSA-N 428.330 4.722 0 40 IJAB COc1ccc2oc(-c3ccc(CNC(=O)c4ccc(Br)o4)cc3)nc2c1 67207106 LVDICCXXLUOGRI-UHFFFAOYSA-N 427.254 4.789 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CCCN([C@@H](C)c3nnc(-c4cccc(Cl)c4)o3)C2)nc1 72308200 QFHDBCCERPLQLG-RDJZCZTQSA-N 425.920 4.505 0 40 IJAB O=C(N1CCC2(CC1)C[C@]1(CO2)Nc2ccccc2-n2cccc21)C1(c2ccccc2)CC1 72327258 WNYCXOVBPFZAQD-MUUNZHRXSA-N 439.559 4.611 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N(C)c3ccc(F)cc3)nc3ccsc3c2=O)c1 72328269 ULESBBWXLVLLJT-UHFFFAOYSA-N 439.537 4.650 0 40 IJAB Cc1nnc(-c2ccc(Br)cc2)n1-c1cccc(I)c1 84847565 UEZOSKQITTWWCH-UHFFFAOYSA-N 440.082 4.610 0 40 IJAB COc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)[nH]n2)cc1 98211640 JZWCTZVIVUPPIL-UHFFFAOYSA-N 432.568 4.735 0 40 IJAB CC(C)C[C@@H]1CC(=O)N([C@]2(C(=O)NC3CCCC3)CC[C@@H]3Cc4ccccc4C[C@@H]3C2)C1 101377106 QXIPICBQAYJCPL-CYKADTSBSA-N 436.640 4.894 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 107996418 UGJTZSRWCJFLSP-FOIQADDNSA-N 448.947 4.786 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742262 UDHAZUUZXGKBRY-LAUBAEHRSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223280971 ZTPGVZSHZODJSU-GOSISDBHSA-N 443.758 4.579 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4c(C)cc(C)cc4C)ccc32)cc1 223377439 DECMJQANELUGOP-UHFFFAOYSA-N 434.561 4.924 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 223798864 JGVFVWWWWBWNIN-NRFANRHFSA-N 430.614 4.831 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223862976 CLYOFPCFXGHEDE-INIZCTEOSA-N 437.367 4.542 0 40 IJAB Cc1ccc(C(=O)NCCC2CCCCCC2)cc1N(C)S(=O)(=O)c1ccccc1 224300754 PYTOEVMVWUKBQC-UHFFFAOYSA-N 428.598 4.910 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 224551033 JULDTMUPLCIPKQ-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 225217103 SSKNBSNHKOIGCX-NRFANRHFSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 225381985 HYXPYFNNPACEHT-IAGOWNOFSA-N 449.016 4.773 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225423832 YTZQLGYKXYTTEV-OAQYLSRUSA-N 433.017 4.808 0 40 IJAB C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 225561451 OZEFQEROOFICNT-VXKWHMMOSA-N 436.596 4.730 0 40 IJAB CC(C)CSc1nnc(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)s1 225804676 TYIPLCDGZBAKAA-OAHLLOKOSA-N 425.023 4.790 0 40 IJAB Cc1cc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)ccc1Br 225820625 WKDPXRPCWJWYMT-UHFFFAOYSA-N 437.750 4.948 0 40 IJAB CCOc1cc2c(cc1CN1CCC(c3cncc(Nc4ccccn4)n3)CC1)O[C@H](C)C2 257300013 RSOFPWVQMQOAQL-GOSISDBHSA-N 445.567 4.717 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1C 260953245 ZNZICFUKOVQOMG-OAQYLSRUSA-N 430.614 4.652 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccccc2)c(C)c1 409060352 QNTIPPRQTHUEIR-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB CCn1c(Cc2ccccc2)nnc1SCc1ccc(I)cc1 409219101 NFWLPLIVRJKLCU-UHFFFAOYSA-N 435.334 4.786 0 40 IJAB O=C(Nc1cccc(C(=O)N2C[C@H](c3ccccc3)[C@H]3COCC[C@@H]32)c1)c1ccc(F)cc1 561176273 FLCFCKDSTUYRTO-SDHSZQHLSA-N 444.506 4.723 0 40 IJAB COc1ccccc1Nc1ncccc1C(=O)NCc1cccc(NC(=O)CC(C)C)c1 1136412637 KWVOCBGBEDKIAT-UHFFFAOYSA-N 432.524 4.748 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1561392 USRVQNOSXOWLCM-UHFFFAOYSA-N 449.981 4.537 0 40 IJAB COc1ccc(CCn2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 2290700 JAJRUSSFLOLBMM-UHFFFAOYSA-N 437.503 4.670 0 40 IJAB CCC(=O)Nc1ccc(Nc2nc(Cl)nc(Nc3ccc(NC(=O)CC)cc3)n2)cc1 2292186 ZPLMHAMMXZJAII-UHFFFAOYSA-N 439.907 4.709 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)c1 2400752 LHWUGGUJDZYDAT-NRFANRHFSA-N 441.911 4.815 0 40 IJAB C[C@@H](Oc1ccccc1)C(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccc(F)cc1 2724496 QBDQRZGAMKCHEZ-IQMFZBJNSA-N 438.886 4.817 0 40 IJAB COc1ccc(C(=O)CSc2nnc(SCC(=O)c3ccc(OC)cc3)s2)cc1 3230040 OCSBSDAWLQEHNF-UHFFFAOYSA-N 446.575 4.505 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(OC(F)F)cc1 3254626 QYYAFVVSZNYCGQ-UHFFFAOYSA-N 426.419 4.511 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCCc4ccccc43)cc12 3266067 BDLGKKMRKRFQEN-UHFFFAOYSA-N 449.507 4.671 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3cc(Cl)ccc3c2=O)cc1 3299047 POUPJMIPTGVIPX-UHFFFAOYSA-N 449.963 4.756 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 3345720 CABWRTFPQQDJPT-UHFFFAOYSA-N 445.500 4.742 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)NCc3ccccc3CN3CCCCC3)c2C)cc1 8278006 MRMXDEOZGRWXGR-UHFFFAOYSA-N 430.596 4.773 0 40 IJAB Cc1c(N2C(=O)[C@@H](C)S[C@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 8716664 VFDJUAJHQYBECF-ASSNKEHSSA-N 448.375 4.958 0 40 IJAB O=C([C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)c2ccccc2O1)N1CCCCC1 8727240 QMKIRJGFYWAFAY-HSZRJFAPSA-N 434.467 4.506 0 40 IJAB Cc1ccccc1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 8741806 JKNDSUFKVDNADD-UHFFFAOYSA-N 437.087 4.879 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccccc2C)cc1OCCC 8869140 OOPYZZRJWLXSKJ-UHFFFAOYSA-N 425.485 4.640 0 40 IJAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 8901652 TVPZFJJGHFAEKF-UHFFFAOYSA-N 436.562 4.991 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239577 DANFXJWKBGTTAZ-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 9244902 IUDOZHCPOMDUMI-UHFFFAOYSA-N 445.500 4.717 0 40 IJAB COc1ccc(/C=C/C(=O)n2nc(-c3cccnc3)nc2NCc2cccc(Cl)c2)cc1 9288840 GCDHWERTMOCOCX-FMIVXFBMSA-N 445.910 4.968 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)c2cc(C)ccc2C)nc2cc(Cl)ccc2c1=O 9354371 CNAGLCVJPZIWRG-HNNXBMFYSA-N 430.957 4.677 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1c[nH]c2ccccc12 9382277 PNOVBNVTDOWKAV-UHFFFAOYSA-N 431.443 4.713 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)cc2NC1=O 9619692 KLUNZUBTCKTLBH-OAHLLOKOSA-N 444.516 4.632 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 9707401 LPDPBBIYEHZHMY-UHFFFAOYSA-N 441.512 4.648 0 40 IJAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1ccc(N2CCCCC2)cc1 9727370 QFKHDNHXRYDEQU-HNNXBMFYSA-N 443.598 4.853 0 40 IJAB O=c1c2ccccc2nnn1CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 9777698 VRRPASNTZGGSQM-UHFFFAOYSA-N 438.944 4.568 0 40 IJAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1CSc1nc2ccccc2o1 9960234 WETGSILAGUAYNF-UHFFFAOYSA-N 449.513 4.547 0 40 IJAB O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12360205 BCQHRDNKPNNBBG-UHFFFAOYSA-N 445.028 4.768 0 40 IJAB O=C(CSc1nnc2c3ccccc3nc(-c3ccccc3)n12)Nc1ccc(F)cc1 12377052 RHWBCGICDIKPOS-UHFFFAOYSA-N 429.480 4.814 0 40 IJAB Cc1ccc(C)c(OC[C@@H](O)Cn2c([C@H](C)NC(=O)c3ccccc3)nc3ccccc32)c1 12506105 YWEQXIULSGOPDF-UNMCSNQZSA-N 443.547 4.584 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccc2c(c1)CCC2 12568454 NUUBAAJFHQRZEX-NRFANRHFSA-N 437.540 4.727 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCc1nc3ccccc3[nH]1)CC2 12627602 ITLNJDQVPAHUMO-RUZDIDTESA-N 447.560 4.749 0 40 IJAB COc1cccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13025568 UKIKBARTJQMDES-QFIPXVFZSA-N 438.549 4.792 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714248 HNWVLTFEPOIBIO-INIZCTEOSA-N 435.760 4.830 0 40 IJAB COc1ccccc1C1=NN(C(=O)c2ccccc2F)[C@H](c2ccc3nccnc3c2)C1 13723562 IXODZQHPOIMTQW-QHCPKHFHSA-N 426.451 4.769 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 14128833 FGNPZYATZPBJFV-CYBMUJFWSA-N 441.563 4.658 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15422294 BKDJAZXENHKZGZ-UHFFFAOYSA-N 442.968 4.841 0 40 IJAB CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)nc1C 17098692 MRQCIRWRBXMDMN-UHFFFAOYSA-N 433.942 4.562 0 40 IJAB COc1ccc(CN2CCC(c3nnc(-c4ccc(C)s4)o3)CC2)c(OC)c1OC 19217836 MBBKLMRWQSYJSU-UHFFFAOYSA-N 429.542 4.512 0 40 IJAB C=Cn1cc(CN2CCC[C@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c(C)n1 19219876 CEXYPBPASATPBW-SFHVURJKSA-N 430.474 4.599 0 40 IJAB CCN(Cc1ccccc1)[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1C(C)(C)CC 19499630 PZTHBZVLASATIS-QHCPKHFHSA-N 444.583 4.580 0 40 IJAB CCOc1cc(CN2CC[C@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)ccc1OC 19522418 QZKBBFPVPLEEMK-INIZCTEOSA-N 448.489 4.707 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1F 19559553 YIMHVGTUIUMPOU-CQSZACIVSA-N 435.421 4.678 0 40 IJAB CNc1cc(CN(C)Cc2cc(-c3ccccc3)ccc2OC)nc([C@@H]2CCCCN2)n1 19709943 DWWYMANPRIAANO-QHCPKHFHSA-N 431.584 4.641 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 20062109 XCWQRTPQZRWDHH-UHFFFAOYSA-N 445.343 4.950 0 40 IJAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1 20309952 JAOUVGFCJQWSLE-YVLHZVERSA-N 431.311 4.644 0 40 IJAB COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(Cl)c1 21123831 RRQNJLAMJQRLDB-UHFFFAOYSA-N 443.975 4.604 0 40 IJAB O=C(NCc1ccccc1OC(F)F)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 22374257 CJNWYKXOTYKZKW-LJQANCHMSA-N 438.474 4.610 0 40 IJAB O=C(COc1ccc(Br)cc1F)N1N=C(c2ccco2)C[C@H]1c1ccco1 23223197 MJKJHXDDWPDLME-HNNXBMFYSA-N 433.233 4.531 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)/C=C/c1ccc3c(c1)OCO3)CC2 25713319 XFXKLIGKHAVBTJ-GLNMAXCKSA-N 443.499 4.620 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)c1 26045679 VZTYKWDSNOEKGE-UHFFFAOYSA-N 436.533 4.525 0 40 IJAB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N1C(=O)c1ccccc1 28206896 WCKRXWBSCGMYNR-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB CSc1cccc(NC(=O)[C@@H]2CC(=O)Nc3c(C)c(-c4ccc(Cl)cc4)nn32)c1 32074544 DNEABVONPUNGLD-KRWDZBQOSA-N 426.929 4.756 0 40 IJAB C[C@@](Cc1nc2ccccc2s1)(C(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1 32747506 DBRSJJSREHPCJF-SIBVEZHUSA-N 444.556 4.753 0 40 IJAB Cn1ccnc1[C@H](Nc1ccccc1S(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1 32809722 DPTMEGGDAHYAAY-MRXNPFEDSA-N 429.851 4.569 0 40 IJAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccccc1N1CCc2sccc2C1 32915677 XETLYRKMIIJSCT-UHFFFAOYSA-N 436.562 4.994 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 36040015 JUQGYTLIFLVABO-XMMPIXPASA-N 440.996 4.744 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)o2)cc1 39767020 YTCSCALYROABEF-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB CCOc1c(Cl)cc(C(=O)N2CCC(N3CCCc4ccccc43)CC2)cc1OC 40150168 LXVNMJNMNXRVRD-UHFFFAOYSA-N 428.960 4.805 0 40 IJAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc2ccccc2c1 57327985 CJTUSPXSCBJZFT-UHFFFAOYSA-N 438.512 4.848 0 40 IJAB Cc1oc(-c2ccccc2)nc1CCNC(=O)Nc1ccccc1N1C[C@H](C)O[C@H](C)C1 65495689 WAIGTKQPLYWJAU-HDICACEKSA-N 434.540 4.628 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccccn2)CC1 72345091 FSMNTMKILJRLGV-UHFFFAOYSA-N 447.604 4.801 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@H]3CCCN3C(=O)COc3c(C)cccc3C)n2)n1 72375569 KJKPKSSEIZDGJO-OAQYLSRUSA-N 431.540 4.591 0 40 IJAB COc1ccccc1N1CCN(c2nnc(SCc3cccc(Cl)c3)s2)CC1 77171703 PHDUKMRSAVOVFF-UHFFFAOYSA-N 433.002 4.819 0 40 IJAB CCOc1cc(C(=O)N[C@@H]2CCCO[C@H]2c2ccc(C)cc2)cc(OCC)c1OCC 78967011 VQKXAALWEVTYLV-OFNKIYASSA-N 427.541 4.841 0 40 IJAB Cc1c(C(=O)Nc2ccccc2-c2ccc(=O)[nH]n2)sc2nc(-c3ccc(F)cc3)cn12 90614084 IORRCFZUIFMOOT-UHFFFAOYSA-N 445.479 4.513 0 40 IJAB Cc1c(C(=O)OCC2CN(C(=O)OC(C)(C)C)C2)sc2nc(C(F)(F)F)ccc12 95942819 OWPRUGMWPIYOJU-UHFFFAOYSA-N 430.448 4.647 0 40 IJAB CCOc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2c(OC)cc(Br)cc23)cc1 100890714 ACFMBDNLGVLWCB-UZLBHIALSA-N 433.302 4.626 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 164966121 QXOUGPYDDTZLFH-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 220600639 OPSZWGLGVAQNSW-UZLBHIALSA-N 434.577 4.545 0 40 IJAB CC[C@@H](C(=O)N1CCCc2ccccc21)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220696618 AOBFGRVSUKPULX-SFHVURJKSA-N 441.380 4.517 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1 222624357 NWLARLZEHILSBI-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc(Br)c1O 222662131 CMDQWLLOPXQVTF-XWIAVFTESA-N 448.386 4.928 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 223028668 XEUPFWVCCCLEHM-QZTJIDSGSA-N 433.017 4.905 0 40 IJAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(C)c2)cc1OC 223084091 QYDSTNOHVHRXTO-UHFFFAOYSA-N 430.504 4.858 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223282884 TVWBRUNOMBKQLH-GOSISDBHSA-N 445.749 4.882 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3cccc(F)c3)c2)cc1 224104972 JJCVOCIAKPYARX-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(COc2cccc(Cl)c2)c1 224148422 BPDDJSUYHPIDHV-UHFFFAOYSA-N 425.868 4.967 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)c1 224172236 XAOAMRQFWSXUSQ-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)nc1 224423378 SLCZFWDWEVEACV-PKTZIBPZSA-N 429.524 4.892 0 40 IJAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1 224444038 DXCAGWZWHBPDGF-XZOQPEGZSA-N 429.524 4.643 0 40 IJAB COC(=O)CSc1nnc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)s1 224790723 KFVXDFIATIYYDI-RVDMUPIBSA-N 445.953 4.636 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 225378613 XEQQTALSXLLPOB-WOJBJXKFSA-N 440.584 4.529 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 225414807 PNQRNZQCOSUWLB-QHCPKHFHSA-N 442.625 4.652 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5c(OC)cccc5[nH]4)C3)o2)c1 257313501 USVDMLXNUYTJBP-GOSISDBHSA-N 445.519 4.784 0 40 IJAB COc1cccc(-c2cccc(CC3(C(=O)NCCNc4ccccc4)CCOCC3)c2)c1 257316504 VFXAIVVHKRHABM-UHFFFAOYSA-N 444.575 4.930 0 40 IJAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 260720806 UOFLCQLDIODJCN-SFHVURJKSA-N 439.629 4.520 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 408646641 QJFXKJXEWJNANR-JTQLQIEISA-N 436.213 4.961 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 408688164 WGLAEAVKVCFKJU-OALUTQOASA-N 439.309 4.547 0 40 IJAB COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 409075697 ZBJXOXSKORMRFJ-UHFFFAOYSA-N 442.515 4.631 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 686630 NBGFBYNTQKUALK-YLJYHZDGSA-N 430.618 4.787 0 40 IJAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C(C)C)cc1 783155 ZDTLOLLUWXNNLN-XMMPIXPASA-N 444.535 4.854 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 877801 MSIGNCXGDVDXHD-UHFFFAOYSA-N 430.533 4.886 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1OC 881562 YKCGSGSCHWIZMH-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 925218 STRUBGMLBVSPHM-UGKGYDQZSA-N 434.609 4.704 0 40 IJAB COc1cccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)c1 1017057 YDEQWDIEJFAPSL-SNVBAGLBSA-N 429.108 4.626 0 40 IJAB Cc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c3c(sc2n1)C[C@@H](C)CC3 1326291 QYWUSQDAXKUETG-LBPRGKRZSA-N 426.563 4.871 0 40 IJAB CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1 2389465 LVDVACQOTBFVQC-DFBJGRDBSA-N 426.291 4.926 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2704177 KRCYBZDGDXVODJ-XMMPIXPASA-N 441.483 4.869 0 40 IJAB COc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)cc1OC 3018778 HYAVTVYHEQLHQP-UHFFFAOYSA-N 429.548 4.647 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2C2CCCCC2)cc1 3433430 YLOQDRWVNLPNJV-UHFFFAOYSA-N 442.629 4.699 0 40 IJAB Nc1cccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c1 4123154 CJDPVRWHCVZUND-QHCPKHFHSA-N 441.314 4.583 0 40 IJAB O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 8774523 YEXSIMIVIJXAIC-UHFFFAOYSA-N 426.925 4.882 0 40 IJAB O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 8917675 GLTWOUIGBPGJDX-OAHLLOKOSA-N 437.945 4.523 0 40 IJAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)[C@@H]1C 9119353 KEGWHFOVNMYEND-IIDMSEBBSA-N 449.020 4.878 0 40 IJAB Cc1nc2ccccc2n1CC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 9373133 FDTYWXJDIKUSKS-UHFFFAOYSA-N 429.501 4.717 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1 9426840 CLSROLMLKXLJJY-UHFFFAOYSA-N 443.532 4.624 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 9435251 HUAPZXHZEINKAL-KFKAGJAMSA-N 436.478 4.957 0 40 IJAB O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 9490890 MTQBGJRZSATRBJ-OUKQBFOZSA-N 448.953 4.553 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc(Cl)cc1 9536292 DWWJDSGZLOMNRI-SFHVURJKSA-N 446.935 4.647 0 40 IJAB CCOc1ccc(Nc2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)s2)cc1 9613566 XWZIZKOHSXZUGC-LJQANCHMSA-N 440.594 4.966 0 40 IJAB c1ccc(Cn2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2cccnc2)cc1 9980542 OXFIDKQABCBRCQ-UHFFFAOYSA-N 426.505 4.731 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(Br)cc1 10733092 YZBIVNWOVPKTCK-UHFFFAOYSA-N 425.282 4.719 0 40 IJAB CCOCCCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2ccccc2c1=O 10786014 ZEAZWDFYYHSYML-UHFFFAOYSA-N 445.972 4.516 0 40 IJAB Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)Cn1ncc2c3sc(C)cc3n(C)c2c1=O 12156890 CHASPNXUAIGMDQ-OAHLLOKOSA-N 448.592 4.886 0 40 IJAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1OC 12292150 CIDIPNQOKJUFNS-RUZDIDTESA-N 448.519 4.901 0 40 IJAB O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1 12324305 OEOFXWYVABCJCA-RUZDIDTESA-N 429.495 4.922 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CS[C@H](C)C(=O)Nc2ccccc2C(C)C)n1 12538125 QNVDJCBBIOGQML-MRXNPFEDSA-N 436.585 4.890 0 40 IJAB CC(=O)c1ccc(OCCCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 12598857 FQCLNJPSLDWOJD-RUZDIDTESA-N 425.525 4.723 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)s2)c2ccccc2)cc1 12936455 QOTZAMPIGPCPGF-UHFFFAOYSA-N 448.997 4.564 0 40 IJAB Cc1cc(Br)ccc1NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12997306 QXFUFDJJMGYMHG-LZGZYFLISA-N 445.401 4.903 0 40 IJAB C[C@@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 13129185 GKQVOVGQFMPTCY-GOSISDBHSA-N 444.487 4.790 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)c(C)c1 13810647 MJRFWFVTWDACHE-VABKMULXSA-N 434.442 4.633 0 40 IJAB CC(C)Cc1ccc(-c2cnc(CCC(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)o2)cc1 14308735 OBNNPOMSVHCMGR-LJQANCHMSA-N 443.551 4.931 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(C)nc2c(sc3cccc(F)c32)c1=O 16843788 JUJMFJAFKJZSDW-UHFFFAOYSA-N 445.903 4.668 0 40 IJAB Cc1cc(C)c(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)c(C)c1 16848488 ZSQRHMXHAPFSGL-UHFFFAOYSA-N 447.557 4.580 0 40 IJAB CC(=O)N(C)C1CCC2(CC1)CN(C(=O)c1cc3ccccc3o1)Cc1ccccc1O2 19016278 GIXPSYZCPPHDCT-UHFFFAOYSA-N 432.520 4.627 0 40 IJAB CCCC(=O)N1c2ccc([C@@H](O)CN3CCc4[nH]c5c(C)cccc5c4C3)cc2C[C@H]1C 19501705 DNRVCVYCFJDXOR-CJAUYULYSA-N 431.580 4.646 0 40 IJAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc2c(c1)OCCO2 19631245 STNAHTNZYAHONL-UHFFFAOYSA-N 440.333 4.501 0 40 IJAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(OC)c(Cl)c4)cc3)nn12 20609776 NZTSAYYNTIGEAH-UHFFFAOYSA-N 427.917 4.720 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 20633338 RDLZCXSXBHBZQK-IBGZPJMESA-N 432.307 4.822 0 40 IJAB COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4cnccc4o3)c2)cc(OC)c1OC 20730553 ZRNXLISZHXTSQZ-UHFFFAOYSA-N 439.855 4.821 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)c(OC)c1 21595285 FWHOYWVHWIQADZ-UHFFFAOYSA-N 442.349 4.747 0 40 IJAB COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccccc1Cl 22112413 QTBHMGJPOCNGPT-UHFFFAOYSA-N 425.341 4.887 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1 22391395 NEBDITJNRNARGM-UHFFFAOYSA-N 432.542 4.592 0 40 IJAB CSc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C(=O)N1CCCCCC1 26120907 RNRSJRSLGDVOAN-UHFFFAOYSA-N 444.622 4.566 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2)cc1 27752880 OOPZNXMABVYNTR-UHFFFAOYSA-N 443.532 4.571 0 40 IJAB CC(=O)N(c1ccccc1)c1nc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cs1 28923166 YXPHZKABIHFNDI-AVRDEDQJSA-N 448.548 4.573 0 40 IJAB Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@H](C(=O)O)c1ccccc1 30819460 CGENSCVQLYZXTD-HNNXBMFYSA-N 436.411 4.573 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)N3CCc4sccc4[C@H]3c3cccs3)cnc12 40017844 RCPXLNIFVDENME-QHCPKHFHSA-N 449.601 4.782 0 40 IJAB O=C(CCC(=O)c1ccc(Br)cc1)Nc1cccc(-c2cn3cccnc3n2)c1 40150983 HWLKYROUEMXROQ-UHFFFAOYSA-N 449.308 4.760 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1 57486607 GWUJOTWIYRVRTG-UHFFFAOYSA-N 426.835 4.645 0 40 IJAB Cc1cccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(Br)cc2)c1 59502310 NJNOEOZCRGYRNQ-UHFFFAOYSA-N 449.304 4.658 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(-c2sc3ncccc3c2N)n1C1CC1 64370079 SFCWILLZJWHYCR-UHFFFAOYSA-N 436.566 4.511 0 40 IJAB CCOc1ccc(-c2noc(Cc3nnc(-c4cccc(Br)c4)o3)n2)cc1 65185546 RGCDSHKHWSMXLG-UHFFFAOYSA-N 427.258 4.539 0 40 IJAB Cc1[nH]c2nc(SCc3ccc(Cl)cc3)nn2c(=O)c1Cc1ccc(Cl)cc1 100133797 OHQFXJBWNIAUOK-UHFFFAOYSA-N 431.348 4.916 0 40 IJAB O=C1C[C@H](NCCc2c[nH]c3ccccc23)C(=O)N1c1ccccc1Sc1ccccc1 101319348 XCWXYYRCULNXPQ-QFIPXVFZSA-N 441.556 4.783 0 40 IJAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 107779870 NXVPQVIVCCZJKG-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB Cc1cc2cccc3c2n1[C@H](CN1CCOCC1)[C@@H](C(=O)c1cccc2ccccc12)O3 148645324 UKXMKSJQEYVGMI-KCWPFWIISA-N 426.516 4.620 0 40 IJAB CC(C)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccccc1 220002678 RUODFSIKQZAROX-QHCPKHFHSA-N 428.598 4.624 0 40 IJAB CC(C)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220244938 SQOAYKADJZVDOQ-ZDUSSCGKSA-N 429.369 4.910 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220723933 SMNDFBGHDQZWOY-XLIONFOSSA-N 437.005 4.687 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223060091 RXCNQKRKTOUPGS-OALUTQOASA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 223266987 WFVGFYQLDCRRAT-NRFANRHFSA-N 430.976 4.749 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c(C)c1 223962242 ODDVMQBSGIHKDM-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1ccccc1OC 224578345 QPSKQNFLPCCYSH-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc[nH]2)ccc1NC(=O)C(C)(C)C 225092475 QEHNHVRHVHCIOI-NHCUHLMSSA-N 449.580 4.580 0 40 IJAB O=C(c1ccccc1-c1ccccc1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)CO2 257219589 DHIKHNXWNGKEEO-NDEPHWFRSA-N 440.543 4.782 0 40 IJAB C[C@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257221869 DQWPFDOHOXJLFM-MHZLTWQESA-N 447.506 4.532 0 40 IJAB COc1ccc(-c2cccc([C@H]3CN(C(=O)c4cccc5cccnc45)CCO3)n2)cc1 257309292 UAIPIGZFIWQHMV-XMMPIXPASA-N 425.488 4.519 0 40 IJAB C/C(=C\c1cc(Br)cc(Br)c1OC(=O)c1ccco1)[N+](=O)[O-] 408537309 VEGWNJAHQZMVCW-VMPITWQZSA-N 431.036 4.661 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 408702191 LHFOPZKUSROFJY-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 702595 DUWXFCRCQGCZDQ-QGZVFWFLSA-N 427.353 4.843 0 40 IJAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 800220 VPZYZDLSZOHCDA-SFHVURJKSA-N 440.487 4.842 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)cc2c1 933928 CMHWWQDSVLQIAN-UHFFFAOYSA-N 441.600 4.956 0 40 IJAB C[C@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C)N1C(=O)c2ccccc2C1=O 1206716 WVYOPITZNFHVDY-PMAPCBKXSA-N 439.515 4.650 0 40 IJAB COc1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1366829 HOKIYLLLKHVTDB-UHFFFAOYSA-N 446.478 4.527 0 40 IJAB COc1ccc(Nc2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)s2)cc1 3346565 GVDMQKYTJUCKIX-QWHCGFSZSA-N 432.546 4.787 0 40 IJAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1sc2cc(F)ccc2c1Cl 3365993 KTDQKIZYWAAHOK-UHFFFAOYSA-N 446.887 4.615 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1C 3382650 XHHBGMSJIGTSEK-UHFFFAOYSA-N 444.509 4.678 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccccc2Cl)cc1 3430444 QBHVLSHOYNMVLY-UHFFFAOYSA-N 442.972 4.701 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2 6080371 UBSOJGIVSVNWFS-UHFFFAOYSA-N 430.614 4.715 0 40 IJAB COc1ccc(C)cc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(C)cc2)n1 8852993 LNRWDLWNQVYNAH-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB Cc1ccc(/C=C/C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 8869700 CVNRTCPHJNDOCR-UDFXALJUSA-N 425.594 4.522 0 40 IJAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1 8871461 SBXOWPLRHRYHQM-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB Cc1cccc(-n2nc3c(c2NC(=O)c2cccc(C(F)(F)F)c2)C[S@@](=O)C3)c1C 8918908 GCQVYDCYQQNQRI-PMERELPUSA-N 433.455 4.523 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccccn4)nc13)O2 9450743 GTYSEQMEAZRWEI-HXUWFJFHSA-N 447.458 4.559 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccccc34)cc2)CC1 9468737 OISWHOQAKOLCMV-UHFFFAOYSA-N 437.547 4.691 0 40 IJAB CCC(CC)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 9507264 KDSYOYSWQCQLCS-UHFFFAOYSA-N 444.988 4.993 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 9562470 JKRQWYLAFUVZJE-UHFFFAOYSA-N 446.906 4.684 0 40 IJAB CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccc(Cl)cc1 9584129 HDBMRBOKAVDQEY-IBGZPJMESA-N 426.973 4.904 0 40 IJAB Cc1csc(SCc2cc(=O)c(OC(=O)c3cccc(Br)c3)co2)n1 9739622 IRCWDHPFVQSASG-UHFFFAOYSA-N 438.324 4.679 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCC[C@@H]3c3cccs3)[C@H](c3ccco3)C2)cc1 9823178 PZFKBUVCFMKXLV-RTWAWAEBSA-N 435.549 4.865 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1 9832207 UQNVOAGOVIHVDL-HXUWFJFHSA-N 431.565 4.874 0 40 IJAB CN(CCCC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc(F)cc1 9882887 BOCYBLHNUOENKX-UHFFFAOYSA-N 442.512 4.657 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)NCCSCc1ccc(Cl)cc1 9951515 MGONROWWZUUESI-UHFFFAOYSA-N 434.949 4.838 0 40 IJAB O=C(Nc1cccc(Br)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009684 GQROHLUJINWUJB-UHFFFAOYSA-N 437.340 4.564 0 40 IJAB O=C(CSCc1ccccc1Br)NCCSCc1ccccc1F 10280293 PESOTNVGAXZSMY-UHFFFAOYSA-N 428.392 4.871 0 40 IJAB CCc1ccc(NC(=S)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 10946153 CTRLGYGLBUOZMA-UHFFFAOYSA-N 428.561 4.885 0 40 IJAB C[C@H](OC(=O)COc1ccc(Cl)cc1Cl)C(=O)c1ccc(Br)cc1 12549119 GKGQDIODDXTADV-JTQLQIEISA-N 432.097 4.949 0 40 IJAB CCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccccc3Cl)nc12 12552726 VFWGDZCDMQXCAY-UHFFFAOYSA-N 441.988 4.723 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2C(F)(F)F)NC(=O)N1 12619793 SAZBDSKGAADOLE-INIZCTEOSA-N 443.347 4.991 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)Nc3ccc(F)cc3)cc2c1 12706612 PFGODONFBHQWLB-UHFFFAOYSA-N 438.547 4.606 0 40 IJAB C[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1Br 12998001 OSVYZGSIHLPGDR-FLVLSHQESA-N 441.369 4.578 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 13164642 BPNHFDFTCYMVEZ-UHFFFAOYSA-N 435.578 4.505 0 40 IJAB O=C1N[C@@]2(CCC[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]32)NN1c1ccccc1 13395459 UBLXJJQOWTZNHB-UHCVVMIDSA-N 426.520 4.779 0 40 IJAB CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)C1CC1 13477515 BSWXKCCDMXURJJ-UHFFFAOYSA-N 429.542 4.650 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14122453 VAMSVXNTRQVRFN-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC[C@H]2COc3ccccc3O2)cc1 14129220 SVMFXWKLIHPNMW-FQEVSTJZSA-N 442.515 4.732 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)SCc1nc(N)nc(Nc2ccc(F)cc2)n1 15496328 DQVZAWQBLDCVTO-LBPRGKRZSA-N 446.939 4.559 0 40 IJAB CCOc1ccc([C@@]2(O)[C@H](C)[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)cc1 15906721 HELLKRPMYBAUOG-SBUREZEXSA-N 444.393 4.887 0 40 IJAB COC(=O)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@@H](C)Nc3nc4ccccc4n32)cc1 16608253 XWJKIFFAXWAYSB-UZFJHSOTSA-N 425.488 4.725 0 40 IJAB CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 16742440 VDRWRFKEQCCOCR-HXUWFJFHSA-N 442.968 4.665 0 40 IJAB COc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)c1 17227392 FPUMYNFJXQFRBG-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCN1C(=O)c1ccc(F)c(Cl)c1 19239844 YGHZPAQVDIDYRJ-FQEVSTJZSA-N 439.922 4.683 0 40 IJAB Cc1cnn(CCC(=O)N2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)c1 19239977 IMZHHPPOQOEYDB-HNNXBMFYSA-N 449.477 4.666 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc(N)cc2)C1 19449376 HGHHBWQORDUYTK-MUUNZHRXSA-N 441.575 4.535 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1 19554517 CEYHMKRFJQVCQN-MRXNPFEDSA-N 431.458 4.929 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@H]1CN(Cc2c[nH]nc2-c2ccccc2)CCO1 19697619 HBGUFYNEJDAVPI-HXUWFJFHSA-N 446.576 4.567 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@H]4CCCN(C(=O)CC5CCCCC5)C4)ccc23)n1 19742914 RLVGHRDOSTXOKM-FQEVSTJZSA-N 446.599 4.950 0 40 IJAB Cc1ncc(C(=O)NC2CCCCC2)c([C@@H]2CCCN2C(=O)c2cc3ccccc3o2)n1 19767265 AJSFPLINGWOHMU-FQEVSTJZSA-N 432.524 4.571 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C 20061794 BOEBBSMRWPLJQI-UHFFFAOYSA-N 428.598 4.793 0 40 IJAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(-c2ccc(CO)o2)c1 20144806 YXTLLMTWJULQTG-UHFFFAOYSA-N 430.298 4.998 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 20453162 PCHLQOKATDZDMR-NRFANRHFSA-N 436.577 4.685 0 40 IJAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(COc2cccc(F)c2)c1 31398675 SQGBAHDHQCIBTK-OAHLLOKOSA-N 426.875 4.815 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3OC(C)C)c2)cc1 32287928 GWGVCJSGOBRSPN-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB Cc1ccc(-c2noc(COc3ccccc3C(=O)NCc3ccc(F)cc3F)n2)cc1 32579131 SRZXYIVCTLLLSW-UHFFFAOYSA-N 435.430 4.832 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2C(=O)C[C@@H](c3cccc(Oc4ccccc4)c3)NC2=O)c1 32721831 GVNRNJSRAZKVHN-QHCPKHFHSA-N 443.503 4.717 0 40 IJAB Cc1nc(Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)cc(-n2cccn2)n1 35597360 HNTWNOARUOHVAZ-UHFFFAOYSA-N 438.413 4.985 0 40 IJAB COc1ccc([C@H](NC(=O)CN2CCc3sccc3[C@H]2C2CC2)c2ccccc2)cc1 36389540 YOEKBHBRPRHEBT-CLJLJLNGSA-N 432.589 4.972 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)c(C)c1 38486976 MMQPJKPCIBDZGS-UHFFFAOYSA-N 442.548 4.700 0 40 IJAB Cc1cccc(CN2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)c1 39757056 YOXMEPZISBPFJB-UHFFFAOYSA-N 445.529 4.575 0 40 IJAB CCCOc1ccc([C@H](C)NC(=O)c2sc(-c3ncccn3)nc2C)cc1OCCC 40150353 INIXOEFNENUEJR-HNNXBMFYSA-N 440.569 4.977 0 40 IJAB Cc1ccccc1C[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 40155935 VJMHNEDMCONXOI-FDDCHVKYSA-N 445.588 4.626 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)cc1 46078594 YTPUKCCIJKEUQU-UHFFFAOYSA-N 428.488 4.627 0 40 IJAB O=C1N[C@H](CCc2ccccc2)C(=O)N1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 48341848 ZGUWGZTZLUOMNB-GOSISDBHSA-N 445.466 4.882 0 40 IJAB COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1 58158467 JNJNLESTULZCHA-LJQANCHMSA-N 449.547 4.995 0 40 IJAB O=c1c(Cl)c(N2CCC[C@@H]2CCc2ccccc2)cnn1-c1ccc(C(F)(F)F)cn1 58425607 VKLOYVGRCMUQML-QGZVFWFLSA-N 448.876 4.901 0 40 IJAB COc1ccc2c(ccn2CC(=O)Nc2nc(-c3ccc([C@@H](C)NC(C)=O)cc3)cs2)c1 58976728 UPCYUKFGGCNTOQ-OAHLLOKOSA-N 448.548 4.609 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)cc1 101020620 WZGPSKSACMITHU-FKBYEOEOSA-N 434.517 4.588 0 40 IJAB COc1ccc(N2C(=O)/C(=C\N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3ccccc3C2=O)cc1OC 107450767 PFICFAAZPDMSQY-SGGLCAOQSA-N 446.547 4.646 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(C)c(Cl)c2)cc(I)c1OC 107718772 FWNZCLXZNGOSFX-UHFFFAOYSA-N 445.684 4.913 0 40 IJAB O=C(NCc1nc(-c2cccs2)no1)c1cccc(OCc2ccccc2Cl)c1 219847470 GPGAJJWAGPXRCJ-UHFFFAOYSA-N 425.897 4.961 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220706335 UILGZHBDVQWAGU-SGTLLEGYSA-N 447.359 4.555 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223036815 PBSLXZYKNWOGRM-XMMPIXPASA-N 442.625 4.722 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CCCCCC3)c(Cl)c2)cc1 224023924 SCJGPDRQFBJBJV-UHFFFAOYSA-N 436.961 4.602 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224030453 ZWZYSZFCXMRLPL-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(C)n1-c1cccnc1 224561398 JJXVYSMXDKCPBK-BJKOFHAPSA-N 441.560 4.761 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccccc1OC 224578631 VPVGHXVYBQNLMM-UHFFFAOYSA-N 435.476 4.696 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c(I)c1 225030290 GZHYDRHAGWADPF-UHFFFAOYSA-N 428.273 4.838 0 40 IJAB C[C@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 225431622 WHMTXKJCVFAGNT-HNNXBMFYSA-N 425.916 4.695 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225614296 PLONENSNJICVGZ-RXVVDRJESA-N 430.976 4.749 0 40 IJAB CC(=O)OCC[C@H](O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253612386 MIFROLHYXJWIOL-NMOINISLSA-N 430.585 4.731 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC(c3cc(Nc4ncccn4)cc(C)n3)CC2)cc1 257297882 RJELNHRLFOLJCN-UHFFFAOYSA-N 429.568 4.916 0 40 IJAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(C[C@@H](O)CC)n1 257327576 XBXJCOGLKMXYOK-IBGZPJMESA-N 426.488 4.543 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)N1CCCC1 408593957 QWBILTFHKPIAFR-UHFFFAOYSA-N 437.521 4.907 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408643804 RWWCQAZWPLPAKQ-AWEZNQCLSA-N 435.307 4.550 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 408703006 LZHMVZOHQPZVKS-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)N(C)C1=S 409043286 DSDMEJIXVLWNHA-STZFKDTASA-N 432.545 4.847 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2ccccc2c1 409380514 FXDULRKBWXWBBV-UHFFFAOYSA-N 434.492 4.813 0 40 IJAB COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCC[C@H]1c1ccc(C(C)(C)C)cc1 613373048 RSSQCMSAVRTOTL-GOTSBHOMSA-N 425.569 4.772 0 40 IJAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)C3CCC3)CC2)C(=O)N1 643579536 FNFALXVBPQTDLK-QHCPKHFHSA-N 440.628 4.732 0 40 IJAB CCN1CCCCN(C(=O)CC[C@@H]2CCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582935 SODLHZARLSLRIP-VXKWHMMOSA-N 444.616 4.524 0 40 IJAB CO[C@@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 1084291401 DJVKHGGGJZLGII-YIPNQBBMSA-N 434.532 4.745 0 40 IJAB Cc1ccc(CN2CCC(N3C(=O)NCCOc4ccccc4[C@H]3c3ccccc3)CC2)o1 2037978174 FVLYHVWRFPIWIP-AREMUKBSSA-N 445.563 4.746 0 40 IJAB O=C(CSc1nc(-c2ccccc2O)n[nH]1)Nc1c(Cl)cc(Cl)cc1Cl 857085 VFBLAFNWOBKFKC-UHFFFAOYSA-N 429.716 4.868 0 40 IJAB COc1cccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)c1OC 1360163 BRIHEXXTARKWKR-IBGZPJMESA-N 435.524 4.897 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1C 1362762 ZJGOKXSJKWCVTA-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc2c(ccc3c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)n(C)c32)c1 1649423 WDOHZUOMXMDRRW-UHFFFAOYSA-N 441.528 4.609 0 40 IJAB Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(Cl)cc4)n(Cc4ccccc4)c3nc12 2229149 MDHBEZMTKNEANM-UHFFFAOYSA-N 442.906 4.912 0 40 IJAB C[C@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc21 2434342 QKZSCYVFHMBUHP-OAHLLOKOSA-N 446.507 4.748 0 40 IJAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(C)on2)c(C)c1 3332546 HDMMCUASBFQGQY-UHFFFAOYSA-N 433.537 4.502 0 40 IJAB O=C(OCc1cnc(-c2ccccc2)s1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 3422080 WGRMOVRCQMVCQE-UHFFFAOYSA-N 431.517 4.603 0 40 IJAB C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1 8722328 XAEPHGUQAHDLDA-MIJFHGAZSA-N 434.517 4.939 0 40 IJAB CC(C)CNC(=O)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8759061 PMHRVSLLXZSXSP-SFHVURJKSA-N 437.971 4.837 0 40 IJAB CCc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3[C@@H](C)COC)n2)cc1 8942019 XWVDZQHHBXICHC-HNNXBMFYSA-N 436.537 4.509 0 40 IJAB COc1cccc(NC(=O)[C@H](C)Sc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c1 9091481 ARQCATVCODEQPI-AWEZNQCLSA-N 445.972 4.834 0 40 IJAB COc1cc(SC)ccc1C(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9254060 TWUCESLDUMGUTQ-UHFFFAOYSA-N 436.489 4.650 0 40 IJAB Cc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 9688118 HBJWWQOVQMSYEM-UHFFFAOYSA-N 441.969 4.958 0 40 IJAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cc(Br)ccc1Cl 10035059 MNHLKOPYDUKPMA-UHFFFAOYSA-N 430.129 4.845 0 40 IJAB CCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(C(C)=O)CC2)cc1 10213848 CYSWSYOMCJYPAO-JOCHJYFZSA-N 439.943 4.621 0 40 IJAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 10250778 NLBNRVPBECNKHA-UHFFFAOYSA-N 438.867 4.886 0 40 IJAB CSc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)c1 10325866 QHZUFUCBQJXPEH-MRXNPFEDSA-N 438.574 4.801 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1C 10336113 KNBQYDORDNTIEE-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB C[C@@H](OC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)C12CC3CC(CC(C3)C1)C2 11016736 PEVVZUMTRSKQQC-OPKNHHPXSA-N 438.568 4.648 0 40 IJAB COc1ccc(-c2c(C)c3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3oc2=O)cc1 11866193 QBCQPAPEGRAPIH-UHFFFAOYSA-N 430.412 4.725 0 40 IJAB biogenic COC(=O)c1ccccc1NC(=O)c1sc2nc(-c3ccc(OC)cc3)ccc2c1N 12249683 XPXQGOOUYGCNAB-UHFFFAOYSA-N 433.489 4.593 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(F)cc1 12390554 LCCSKWIFUZKXAM-UHFFFAOYSA-N 444.528 4.748 0 40 IJAB COCCn1c(SCC(=O)c2c(C)c(C)cc(C)c2C)nnc1-c1ccc(OC)cc1 12498635 WRZHYRLWNBNNPM-UHFFFAOYSA-N 439.581 4.809 0 40 IJAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3Oc3ccccc3)C(=O)[C@H]2C)cc1 12549193 VVHCVNAVYJDXGT-GOSISDBHSA-N 429.476 4.583 0 40 IJAB Cc1ccccc1-c1nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=S)n1C 12554630 WQDJBQADQHKJKL-UHFFFAOYSA-N 447.530 4.725 0 40 IJAB COc1cc(OC)c(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl 12984745 RPXOLNUUIPTKGO-NFQTVLRUSA-N 446.975 4.503 0 40 IJAB Cc1cccc(OCCNC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)c1 12991254 ILMBLRQPECPYNP-UHFFFAOYSA-N 438.524 4.674 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 13002126 XIAZZFJIUJQGDK-GOSISDBHSA-N 432.520 4.738 0 40 IJAB COc1cccc(NC(=O)Cn2c(C(=O)OC(C)C)cc3c2ccn3-c2ccc(F)cc2)c1 13565017 JFOCLYAQIBKVCL-UHFFFAOYSA-N 449.482 4.784 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019531 IUSJKICFEITXTE-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nc2ccccc2c1=O 15226129 JJLNDFWQKSXNPQ-UHFFFAOYSA-N 446.370 4.608 0 40 IJAB CCOc1c(Cl)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1OC 16262324 YXXZPDFNTHEBFY-SFHVURJKSA-N 434.323 4.654 0 40 IJAB Cc1ccc2c(c1)cc(C(=O)N1CCC(c3nc4cnccn4c3NC(C)(C)C)CC1)n2C 19221200 SRDHXGISXMVCOE-UHFFFAOYSA-N 444.583 4.760 0 40 IJAB NC(=O)c1cccc(-c2ccc(C3CCN(C(=O)CCc4cccc(Cl)c4)CC3)nc2)c1 19688112 YSGCNXLSBFZLRL-UHFFFAOYSA-N 447.966 4.840 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19695658 JHWGOATUPHAPLG-QHCPKHFHSA-N 446.595 4.898 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccccc1Cl 19818183 LFOLIAKJIGFKHU-LEWJYISDSA-N 439.943 4.851 0 40 IJAB CCc1cc([C@@H](c2ccccc2OC)N2CCOCC2)c(NC(=O)c2ccccc2)s1 19880722 AXIPXQWHTQSKNC-HSZRJFAPSA-N 436.577 4.993 0 40 IJAB COc1cccc(N2CCN([C@@H](C(=O)O)c3c(-c4ccccc4)[nH]c4ccccc34)CC2)c1 20725382 LVBQNTVNFGZYCQ-AREMUKBSSA-N 441.531 4.791 0 40 IJAB C[C@@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)N(C)C 22620558 PSGXMWWTIAZQRH-KSKOPSKJSA-N 442.604 4.907 0 40 IJAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccsc1 23133077 WNOHCUFMTIXYSY-KRWDZBQOSA-N 433.986 4.748 0 40 IJAB CC(C)C[C@H](C(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 23975568 ZHJHWQJOQPSQLR-HWLIBYHHSA-N 437.367 4.537 0 40 IJAB CC(=O)NCCc1ccc(-c2csc(NC(=O)CCCC(=O)c3cccs3)n2)cc1 24954913 NLFXXNIEUOGIQU-UHFFFAOYSA-N 441.578 4.542 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 29796728 ORGQHCUAMCSGBS-JOCHJYFZSA-N 434.492 4.619 0 40 IJAB Cc1ccc(Cc2cnc(NC(=O)[C@@H]3CCCN(C(=O)c4ccco4)C3)s2)cc1Cl 32907115 JKGWOZAMDFMCQW-MRXNPFEDSA-N 443.956 4.780 0 40 IJAB O=C(O)c1cc(N2C(=O)/C(=C\c3c(Cl)cccc3Cl)SC2=S)ccc1O 35648749 BCMMKRZPLBYHPE-VGOFMYFVSA-N 426.302 4.803 0 40 IJAB Cc1sc2nc([C@@H](C)OC(=O)c3[nH]c4ccccc4c3Br)[nH]c(=O)c2c1C 40106443 PZAONTJTWNRHCZ-SECBINFHSA-N 446.326 4.763 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 44852891 KYXCKCLVKPMJCS-GOSISDBHSA-N 445.401 4.553 0 40 IJAB CCOc1c(Br)cc(C(=O)N2CCCc3c(F)cc(F)cc32)cc1OC 48303899 GKXBQFGNQQVEEI-UHFFFAOYSA-N 426.257 4.728 0 40 IJAB O=C(C[C@@H]1C(=O)OCCN1Cc1ccccc1)Nc1ccccc1Sc1ccccc1 54670577 ZZGIEZUNTCJJOU-JOCHJYFZSA-N 432.545 4.594 0 40 IJAB COc1ccc(OC)c(-n2c(SCc3ccc(F)cc3F)nc3ccccc3c2=O)c1 67258981 RCOIIQSVSGBGFY-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB CN(C)c1cccc(-c2nnc(C3(c4ccc(Br)cc4)CCOCC3)o2)c1 71889789 JHEPCNALKDPQSX-UHFFFAOYSA-N 428.330 4.662 0 40 IJAB COc1ccc2c(c1)N[C@@]1(COC3(CCN(CCCc4ccccc4)CC3)C1)c1cccn1-2 72327207 XQVNUWKBBLYIRK-NDEPHWFRSA-N 443.591 4.994 0 40 IJAB Cc1cc2nc(C3CCN(C(=O)c4[nH]c5ccccc5c4C)CC3)cc(C(F)(F)F)n2n1 72340851 VGQWNFQELMZYQK-UHFFFAOYSA-N 441.457 4.866 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@H](c4cc(Nc5ncccc5C)cc(C)n4)C3)nc2c1 72374995 XPHVILDLVRCISC-FQEVSTJZSA-N 440.551 4.813 0 40 IJAB COc1ccc(Br)cc1CCC(=O)Nc1ccc(N2CCC[C@H](OC)C2)cc1 96122452 SQBAIPLYPDMBID-FQEVSTJZSA-N 447.373 4.644 0 40 IJAB Cc1c(-c2nnc3sc(CCN4CC[C@H](c5ccccc5)C4)nn23)oc2ccccc12 96194461 VVMUSUFGNRHNTB-SFHVURJKSA-N 429.549 4.939 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 97954475 GXKIREHZUOTFOE-SMIHKQSGSA-N 446.478 4.666 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)N[C@H](C)[C@@H]4C[C@@H]5CC[C@@H]4C5)c23)c1C 101544027 KOWNOLZIVWITDV-UWIFEVILSA-N 433.556 4.847 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 222564054 ZUCSYVZBOLZTRM-ZJSXRUAMSA-N 440.653 4.993 0 40 IJAB O=C(CCc1ccc2c(c1)OCCO2)NCCSCc1ccc(Cl)cc1Cl 222638871 SOJNZCPNGYNYJF-UHFFFAOYSA-N 426.365 4.747 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccc(C)cc1 222686572 AYGUNQJMPRBUFU-OAHLLOKOSA-N 439.408 4.947 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 222900939 WICJKVMXWKFYDS-HSZRJFAPSA-N 426.626 4.603 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)c(C)c1 223919006 DFLJMEDDHVZSPJ-SFHVURJKSA-N 445.401 4.552 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2C)cc1 224210596 SSLIZQXUYWTFGZ-UHFFFAOYSA-N 430.476 4.659 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224269522 HSCQWEFBVHSWSR-HXUWFJFHSA-N 445.003 4.834 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1)S(=O)(=O)c1ccc(C)cc1 224457651 JAHQUNNXWTZPHF-UHFFFAOYSA-N 444.503 4.736 0 40 IJAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4cc(-c5ccccc5)on4)cc32)cc1 225898022 YMKPCQCFXQOQDM-UHFFFAOYSA-N 439.471 4.805 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCCN3Cc3cccc(C)c3)nn2c1C 257220716 DLVPLQNSWVXWNT-VWLOTQADSA-N 447.627 4.841 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1[C@H]2CC[C@H]1CC(Cc1cncc3ccccc13)C2 257271030 MWNUGDMGBJRXBR-GOTSBHOMSA-N 435.531 4.713 0 40 IJAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cn(C)c3ccccc23)C(=O)O)n[nH]1 408633263 XHXVZOPLKYUDPF-NVMNQCDNSA-N 440.912 4.843 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408682582 JRULHXRNOVAUPD-HFTRVMKXSA-N 445.346 4.972 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Br)cc1)Oc1ccccc1 408736709 FYJGOZAOCLWYQZ-FQEVSTJZSA-N 439.309 4.788 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c(OC)c1 409352158 WLJKAVKWVWJWPR-RGVLZGJSSA-N 440.521 4.502 0 40 IJAB Cc1ccc([C@H](NC(=O)c2ccc3c(c2)CCC=C3)c2cccc(S(C)(=O)=O)c2)cc1 513611725 OBHDPOVQRQEWEV-VWLOTQADSA-N 431.557 4.877 0 40 IJAB O=C(NC1CCN(C[C@@H]2CCOC2)CC1)c1cc(Cl)ccc1Sc1ccccc1 558501216 YECKHFNYVQECRE-KRWDZBQOSA-N 431.001 4.722 0 40 IJAB Cc1c(C(=O)N2CC[C@H](c3cc(CCOc4ccc(F)cc4)[nH]n3)C2)[nH]c2ccccc12 1848355215 NONGDDZLDFFQSF-KRWDZBQOSA-N 432.499 4.590 0 40 IJAB O=C1NCCCc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccccn2)CC1 2037978386 TZSVEWAFDFTXHL-MHZLTWQESA-N 440.591 4.793 0 40 IJAB CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc([C@H](C)CC)cc3)cc2)CC1 679709 FBGBQOZFLVIWBU-HXUWFJFHSA-N 437.584 4.666 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCC3)cc2c1 879524 OXEZPQOBYFQRIZ-UHFFFAOYSA-N 435.593 4.746 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)n2ncnc2N1 954662 MTFSJCCFDJKMFZ-QGZVFWFLSA-N 444.720 4.622 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccccc3C)[C@@H]2c2ccccc2OC)cc1 1077462 POQGTRAJMRVUPN-BJKOFHAPSA-N 431.488 4.716 0 40 IJAB CC(C)CCn1c(O)c(C(=O)Nc2cccc(Br)c2)c(=O)c2ccccc21 1251664 QAKKKJUGXSAXCS-UHFFFAOYSA-N 429.314 4.768 0 40 IJAB Cc1ccc(NC(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)cc1 1360955 HVJMFLVPZHPXAR-UHFFFAOYSA-N 447.535 4.975 0 40 IJAB CCN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 2366267 RABOQRCFZNLQJO-SFHVURJKSA-N 442.968 4.520 0 40 IJAB CCCCCCOC(=O)c1c(N)n(Cc2ccccc2OC)c2nc3ccccc3nc12 2366418 LBOIYJBPTIZKBE-UHFFFAOYSA-N 432.524 4.961 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccc(OC(C)C)c3)n2N)cc1 2369051 QIPTWJYSEXFNJW-UHFFFAOYSA-N 439.585 4.520 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 2402264 MWTJCNBSDYFWJA-QHCPKHFHSA-N 442.471 4.572 0 40 IJAB O=C1CN(C(=O)c2ccccc2Br)[C@@H](c2ccccc2)c2cc(F)ccc2N1 2724741 SRTJACMWGVMESL-NRFANRHFSA-N 439.284 4.772 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4ccccc4C)n3)cc2)cc1 2930896 JSUKAXUWJFQUJN-UHFFFAOYSA-N 429.476 4.814 0 40 IJAB aggregator O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1ccc(Cl)cc1 3364977 YEECFVNCGVQROZ-UHFFFAOYSA-N 442.513 4.822 0 40 IJAB FC(F)(F)c1cnc(N2CCN(CCOCc3ccc(Cl)cc3)CC2)c(Cl)c1 3470280 DHCQIUOTEZKFJY-UHFFFAOYSA-N 434.289 4.746 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(C)cc4)c3C)no2)c1 8592791 DNVVTPSFAGCQKY-UHFFFAOYSA-N 446.507 4.781 0 40 IJAB Cc1ccccc1-n1nnnc1SCC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 8901637 QIOINEQUQOYZLL-SFHVURJKSA-N 429.549 4.607 0 40 IJAB CCN1C[C@@H](CN(C)C(=O)c2cc(-c3cccnc3)nc3ccccc23)Oc2ccccc21 9221408 SAJWFCQNUKBZMX-HXUWFJFHSA-N 438.531 4.656 0 40 IJAB Fc1cc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)ccc1Cl 9293552 WQFFPBVYTVNRFG-FGZHOGPDSA-N 431.858 4.678 0 40 IJAB COc1cccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)COC(C)(C)C3)c1 9487630 CVFKPKFNMDZFNX-UHFFFAOYSA-N 435.549 4.734 0 40 IJAB Cc1oc2cc(O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)ccc2c(=O)c1-c1ccccc1 9586075 VXFJFLMMILCJTB-MRXNPFEDSA-N 443.455 4.903 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N2CCC(C)CC2)nc2cc(Cl)ccc2c1=O 9633395 FZKDHFFNEXEADR-UHFFFAOYSA-N 441.984 4.698 0 40 IJAB O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccccc1Br 9738953 IPMGYKWALCZAHI-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB Cc1sc2nc([C@H](C)OC(=O)c3ncc(Cl)c(Cl)c3Cl)[nH]c(=O)c2c1C 9963044 ZXNBLPJNRHAZOL-LURJTMIESA-N 432.716 4.875 0 40 IJAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 10026938 LPDCYHGNBLGWTK-FQEVSTJZSA-N 435.549 4.650 0 40 IJAB Cc1cccc(-c2nc(CCNS(=O)(=O)c3cc(Cl)ccc3Cl)cs2)c1 10166148 QFQJJLQANCGQRM-UHFFFAOYSA-N 427.378 4.946 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(C)c(C)c3)c2c1 10273876 IPQQEGPMGLOYSF-UHFFFAOYSA-N 441.531 4.878 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCCCC2)cc1)c1cccc(Cl)c1 10327714 AYQAMSLPFOEHGT-UHFFFAOYSA-N 434.989 4.759 0 40 IJAB COc1cc(NC(=O)c2ccccc2OCc2ccc(F)cc2)ccc1N1CCCC1=O 11259382 ZLFCWYXDJRZSSD-UHFFFAOYSA-N 434.467 4.792 0 40 IJAB CCOC(=O)C1CCN(c2ccc(NCc3cc4cc(C)c(C)cc4[nH]c3=O)cc2)CC1 12088323 XDKDEZBYFAFBMN-UHFFFAOYSA-N 433.552 4.537 0 40 IJAB COc1cccc2cc(C(=O)Nc3cccc(-c4cn5c(C)cccc5n4)c3)c(=O)oc12 12250891 JKEYAFKUJZMUSR-UHFFFAOYSA-N 425.444 4.677 0 40 IJAB CN(C(=S)NC(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)NC1CCCCC1 12293020 PJOBBCAZWFMXLK-UHFFFAOYSA-N 429.973 4.554 0 40 IJAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1=O 12520386 AHLHPASIHQNYMF-QFBILLFUSA-N 430.533 4.611 0 40 IJAB O=C(CN[C@H](c1ccccc1)c1cccs1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12779163 OZRICXGRZNWFJI-NBGIEHNGSA-N 434.561 4.562 0 40 IJAB CC(=O)NCCc1ccc(-c2csc(NC(=O)C3(c4cccc(Cl)c4)CC3)n2)cc1 12866585 OCNZQOOSCLAIPZ-UHFFFAOYSA-N 439.968 4.812 0 40 IJAB O=C(CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1c(Cl)cccc1Cl 12882940 AECCJGFJOOPZMO-UHFFFAOYSA-N 447.288 4.558 0 40 IJAB O=C(CN1CCN(c2ccccc2Cl)CC1)Nc1cc(C(F)(F)F)ccc1Cl 13056391 IJHMBDYVCPNHHV-UHFFFAOYSA-N 432.273 4.773 0 40 IJAB C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O 13117668 ZNUXNDFKSVXGTH-HSZRJFAPSA-N 432.867 4.510 0 40 IJAB CCOCCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13498213 IFNUDJRBOCRIOB-XMMPIXPASA-N 442.625 4.654 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1 13513069 BVCQZWJYSQSCAS-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(OCc2ccccc2Cl)cc1 13684833 XWLYXYUWFWAROD-UHFFFAOYSA-N 438.911 4.548 0 40 IJAB C[C@@H](NC(=O)COC(=O)c1ccc(COc2ccccc2)o1)c1ccc2c(c1)CCCC2 14634070 VSZQUMBEVJRVEU-GOSISDBHSA-N 433.504 4.772 0 40 IJAB Cc1nc(COc2ccccc2C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)no1 14774800 LMJFPUQQPLLNTR-UHFFFAOYSA-N 428.420 4.611 0 40 IJAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cc(Cl)ccc1F 15607985 PVYNDHZAKCNULZ-UHFFFAOYSA-N 431.316 4.559 0 40 IJAB CCOc1ccc(Br)cc1[C@@H]1N=C(O)c2c(sc3c2CCN(CC)C3)N1 15947256 RVHYRTPRLSJIPL-QGZVFWFLSA-N 436.375 4.716 0 40 IJAB COc1ccc(OC)c(Nc2nc(CC(=O)Nc3nc4ccccc4s3)cs2)c1 16850256 YGQJPRNTQYIFKO-UHFFFAOYSA-N 426.523 4.695 0 40 IJAB Cc1cc2c(cc1C)OC1(C=C2)CCN(CC(=O)c2ccc(N3CCCC3=O)cc2)CC1 19125095 JGERSUNVCDETAX-UHFFFAOYSA-N 430.548 4.553 0 40 IJAB CC(C)c1ncc(CN2CC[C@](Cc3cccc(-c4cccs4)c3)(C(=O)N(C)C)C2)cn1 19453980 SVXCMNFFERKRAD-AREMUKBSSA-N 448.636 4.852 0 40 IJAB Cn1cc(CN2CCC(c3ccc(-c4ccc(C(N)=O)cc4)cn3)CC2)c2cc(F)ccc21 19688085 HAGUTNYJLOLJLZ-UHFFFAOYSA-N 442.538 4.858 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859663 UIWOZCMINPITKI-GOSISDBHSA-N 442.968 4.674 0 40 IJAB CC(=O)c1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 20458816 XJDDVVVBUXVRIT-UHFFFAOYSA-N 442.924 4.904 0 40 IJAB CCN(CC)CCN[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 22037974 VNEJRPXNDWBCSE-LJQANCHMSA-N 427.898 4.970 0 40 IJAB CSc1nc2ccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2s1 22617096 RWFIUFHAUKEDRW-KRWDZBQOSA-N 435.521 4.690 0 40 IJAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 22798190 XALDRAJQIJCLGR-PSVMIJIFSA-N 439.603 4.612 0 40 IJAB CC(=O)c1cccc(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1 23261581 PDUYIVPIWCZLGO-UHFFFAOYSA-N 445.544 4.563 0 40 IJAB O=C(Cn1cnc2sccc2c1=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1 24830880 IOFYXMNCGXHUEM-UHFFFAOYSA-N 429.423 4.783 0 40 IJAB CCOc1ccc(/C=C/C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1OC 30910345 HROCVYNLWSPJSD-RDELFYGPSA-N 425.554 4.594 0 40 IJAB Cc1nc(CSc2ccccc2C(=O)Nc2cccc(NC(=O)c3cccnc3)c2)no1 32453965 XATQYFNYJDLSLX-UHFFFAOYSA-N 445.504 4.570 0 40 IJAB Cc1ccc(Nc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)c(C)c1 32604826 DZGHJZUSFYSBST-UHFFFAOYSA-N 444.461 4.831 0 40 IJAB Cc1nc(C)c2c(C)c(C(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)sc2n1 32754311 HUPTZFWCDBGWEF-KRWDZBQOSA-N 428.627 4.881 0 40 IJAB Cc1noc(-c2ccc(C(=O)NCc3ccccc3-c3ccc(CN(C)C)cc3)cc2)n1 32909890 PTZHXXBTKWHOFM-UHFFFAOYSA-N 426.520 4.704 0 40 IJAB Cc1ccc2[nH]c(SCc3noc(CCC(=O)Nc4cc(F)ccc4C)n3)nc2c1 33270877 PFBPZRQURMKRBT-UHFFFAOYSA-N 425.489 4.565 0 40 IJAB O=C(O)CCCCCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Cl)cc1Cl 34720772 GWWBNQFVZPFARK-CPNJWEJPSA-N 449.334 4.526 0 40 IJAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 35031400 CBPUGUZUVRCAPA-OUFMZXHOSA-N 442.566 4.666 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ncccc3C)nn1-c1ccccc1F)C2 36354572 FWFDEMNXLGHFQI-UHFFFAOYSA-N 444.466 4.556 0 40 IJAB Cc1c(-c2ccn(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)n2)cnn1C 36614313 IMVQDCNVJILBRN-UHFFFAOYSA-N 425.414 4.852 0 40 IJAB CCOC(=O)[C@H]1CCc2sc(NC(=O)c3csc(-c4cc5ccccc5[nH]4)n3)nc21 36708163 QUYNEIMXRYYDOF-LBPRGKRZSA-N 438.534 4.593 0 40 IJAB CC(C)[C@H](C)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C1CC1 40082291 HXXFFHYVDJANFK-INIZCTEOSA-N 447.000 4.741 0 40 IJAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(OC)cc1 44936347 UEMJPJPEROMIDI-JOCHJYFZSA-N 445.401 4.937 0 40 IJAB CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccccc1C(F)(F)F 49007784 YFXKQXUMXTVQII-UHFFFAOYSA-N 448.470 4.748 0 40 IJAB COc1ccc(CCC(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1 49432803 DSRRCNDZWQIVGR-UHFFFAOYSA-N 430.957 4.961 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)C12CCCCC2 49544966 MBSRLCPXVGFIJF-QHCPKHFHSA-N 436.552 4.613 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2ccsc2c1=O 57426376 VIOQZUQATLTZJW-UHFFFAOYSA-N 437.974 4.651 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccccc1F 57486965 MNBPOICWGIAJHP-UHFFFAOYSA-N 446.360 4.882 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1F 57487952 NQQVCKJZXCUCCM-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB Cc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2cccnc2)C[C@@H]2CCCO2)cc1 57614222 ASKNATCSARYNTB-LOSJGSFVSA-N 446.599 4.652 0 40 IJAB CCOc1ccc2nc(NC(=O)c3nnn(-c4ccccc4)c3-c3ccccn3)sc2c1 77199865 DFVJVPUHFGPUBU-UHFFFAOYSA-N 442.504 4.590 0 40 IJAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)c1ccccc1 100086054 XBQAMBADRMKOSC-CALCHBBNSA-N 436.558 4.951 0 40 IJAB CCOC(=O)c1sc(NC(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)c(C(=O)OC)c1C 101872311 XWCIPQLOUGZBTC-SOCOAQSPSA-N 433.570 4.955 0 40 IJAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 102720209 PRWRJGNDJHHWEO-QLBJFCOMSA-N 426.516 4.971 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 216401589 INXHIRZSWFYWAJ-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CC[C@H](C(=O)NCCC1=CCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220686340 ROTTWQNDCWSHEZ-QGZVFWFLSA-N 433.401 4.545 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222949324 AMCARNYVYCPXJI-GOSISDBHSA-N 433.017 4.907 0 40 IJAB CC(C)c1nc(Cc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)no1 222992114 LZSFZNLPDZUMDJ-UHFFFAOYSA-N 426.325 4.891 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1Cl 224074159 DJLWOBUHAIXZOY-RTWAWAEBSA-N 442.972 4.574 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 224564999 VMCYAVSDKXQWSM-HSZRJFAPSA-N 442.987 4.757 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccccc1 224943095 FKRQBSPNXYAPGX-QHCPKHFHSA-N 426.626 4.791 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1 225169062 MGLKFLAJHHRBLA-LJQANCHMSA-N 440.559 4.633 0 40 IJAB CCOc1ccc(CNC(=S)Nc2ccc(Br)cc2F)cc1OCC 225528582 OFIJQTXLHFATPY-UHFFFAOYSA-N 427.339 4.872 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)cc1 257230533 GCTMHRWOIWCZCF-GOSISDBHSA-N 440.927 4.712 0 40 IJAB O=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCCCn3ccnc3)CCC[C@H]2N1Cc1ccccc1 257232629 GLRUPNGFKWODJD-ASUDMDKOSA-N 442.607 4.616 0 40 IJAB Cc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4nccn5cccc45)C3)CCCCC2)cc1 257275534 NPUHCCAUFSLKAS-QFIPXVFZSA-N 431.580 4.562 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CN(Cc3cccnc3)CCO2)n1 257288149 PTBKVNBLESSWOS-QHCPKHFHSA-N 427.470 4.968 0 40 IJAB O=C1CCCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2C(=O)Cc2ccccc2)N1 257334554 YGKULKPYAMFWQU-HKBOAZHASA-N 430.470 4.649 0 40 IJAB Cc1ccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1C 260838375 RMOLPOBVDXIEOX-HXUWFJFHSA-N 442.625 4.606 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@@H]1c1ccc(Cl)cc1 408883070 SXSGCDGPVWGLKW-LJQANCHMSA-N 444.940 4.809 0 40 IJAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)o2)cc1 409199008 GRAKFUZNTCJHMF-CJLVFECKSA-N 444.487 4.996 0 40 IJAB Fc1cc(CN2CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn34)C2)ccc1OC(F)F 506147545 KJTIDSIAOUVSJE-CYBMUJFWSA-N 444.379 4.868 0 40 IJAB COC(=O)c1c(NC(=O)C2CCCCC2)sc(C(=O)Nc2ccccc2OC)c1C 778404 MCNXKOZCKYJGKP-UHFFFAOYSA-N 430.526 4.623 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 825839 DNNRNQCQNCRHHM-XMMPIXPASA-N 428.488 4.637 0 40 IJAB COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)COc3ccc(C)cc3)n2)cc1 929144 LPPNMMLBLQFSKK-NRFANRHFSA-N 438.549 4.718 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)c1 1013124 ZMNBVVLYRRPCRD-NVNXTCNLSA-N 437.304 4.682 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2cc(C)cc(C)c2)c1 1264192 WYPVHISXOICFHO-UHFFFAOYSA-N 433.961 4.587 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363698 GVHPUJZZZYIEOU-AWEZNQCLSA-N 438.336 4.612 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccccc2F)cc1 1410888 QIVCUWORWILWCA-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2C)C1=O 2112711 JQJGNHQLNMHENL-OZXSUGGESA-N 429.564 4.742 0 40 IJAB biogenic CC(C)c1nc2oc3c(N(CCO)Cc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 2221090 NSRBRVATUHVLKF-UHFFFAOYSA-N 446.551 4.745 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nc3ccccc3c(=O)[nH]1)oc1ccccc12 3358867 RNVINOXBZQELCG-ZDUSSCGKSA-N 445.500 4.950 0 40 IJAB O=C(Oc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 3635622 IEBUJBQWWZEBHA-UHFFFAOYSA-N 438.892 4.908 0 40 IJAB COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C 8443908 OYGLKMBISWIZGY-HNNXBMFYSA-N 449.389 4.602 0 40 IJAB COc1ccc(Br)cc1CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 8750694 MULHTXYUJVHFJG-QFIPXVFZSA-N 439.309 4.578 0 40 IJAB C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1 8777263 FRXWKYNNFKAYIP-AWEZNQCLSA-N 432.863 4.726 0 40 IJAB O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 8961202 LJHNYFJVJJJGCD-UHFFFAOYSA-N 445.294 4.608 0 40 IJAB CO[C@@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 9057150 FBJXANMTGLUQFC-KNQAVFIVSA-N 446.425 4.534 0 40 IJAB COC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2cccc(C)c2)S1 9193067 ZKURDKQLLCMCHF-QFIPXVFZSA-N 439.562 4.720 0 40 IJAB CC(C)Cn1c(Cn2cccn2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 9355218 RSCWPFAAXXQOJZ-UHFFFAOYSA-N 437.931 4.608 0 40 IJAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc(OC(F)F)cc1 9597044 CLINUBCUOFMTSH-UHFFFAOYSA-N 425.387 4.708 0 40 IJAB Cc1cccc(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc(N3CCOCC3)n2)c1 9708865 HQDNKCOEGVCYQR-UHFFFAOYSA-N 431.327 4.811 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1 9712712 BTJVUYTVGINESZ-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB CCc1ccc(Nc2ncc3c(n2)C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1 9935758 NMKXFTKAMDCXKF-INIZCTEOSA-N 433.508 4.721 0 40 IJAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)Nc2ccccc2C(N)=O)cc1 10935250 SQSSZSUEQQJUBA-UHFFFAOYSA-N 431.467 4.653 0 40 IJAB Cc1cccc2sc(NC(=O)CCc3csc(NC(=O)c4cccs4)n3)nc12 11835233 RSQLLSCQWNRQHM-UHFFFAOYSA-N 428.564 4.946 0 40 IJAB COc1ccc(C(=O)N(C)c2nc(-c3ccc4c(c3)CCCN4C(=O)C3CC3)cs2)cc1 12326059 DSZJNQRKNAPOJE-UHFFFAOYSA-N 447.560 4.785 0 40 IJAB COc1ccc(C(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc3nccnc3c2)cc1 12420868 ZIDANEKFDRNTAJ-VWLOTQADSA-N 438.487 4.639 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12632482 PDKFMEVZUYCEFO-HNNXBMFYSA-N 445.972 4.621 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3-c3ccccc3)C2)s1 12891949 HMIQQKLASWTPQM-IBGZPJMESA-N 440.590 4.763 0 40 IJAB O=C(CN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1)Nc1ccccc1Cl 12981551 SHODHJCSOHQJHI-UHFFFAOYSA-N 448.375 4.605 0 40 IJAB Cc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(CC(=O)O)cc3)cc2)cc1C 13149220 URDMETRPKKHCTF-UHFFFAOYSA-N 427.547 4.883 0 40 IJAB CCn1c(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc2ccccc21 13568315 WGIQYJZWEQQTTI-UHFFFAOYSA-N 439.972 4.519 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2cc(C)cc(C)c2)cc1)S(=O)(=O)c1ccccc1 13584921 QVFSQQAVEQHSLZ-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(CCOc5ccc(Cl)cc5)CC4)c23)C1 14095942 SKOSJUKNEWHKPA-MRXNPFEDSA-N 443.016 4.671 0 40 IJAB Cc1nn(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=S)n1C1CC1 14242042 DJDCVZGQXWCSQP-UHFFFAOYSA-N 430.581 5.000 0 40 IJAB CCCn1nc(C(=O)Nc2ccc(OC)c(-c3ccc(OC)cc3)c2)c2ccccc2c1=O 17604869 NFJGJZFHHPCZBO-UHFFFAOYSA-N 443.503 4.743 0 40 IJAB Cc1ccc(-c2cccc(C[C@@]3(C(=O)NC(C)C)CCN(C(=O)c4ccccn4)C3)c2)cc1 19212593 TUHXXVFMNQGVED-NDEPHWFRSA-N 441.575 4.657 0 40 IJAB Cc1scc(C(=O)NC2CCN(c3ncc(-c4ccncc4)c(C(C)C)n3)CC2)c1C 19561940 RSMYXZGEAORWHV-UHFFFAOYSA-N 435.597 4.739 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)cc1 19563874 HRRWUIRPTZMIOM-INIZCTEOSA-N 447.457 4.897 0 40 IJAB COCCC(=O)N1CCCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 19593159 XBBZLGBPTCHNIS-NRFANRHFSA-N 435.503 4.511 0 40 IJAB Cc1nccn1CCC(=O)N1CCC[C@@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1 19688019 QVAKUMAVCCZEFO-JOCHJYFZSA-N 442.485 4.950 0 40 IJAB COc1ccccc1CN1CCCC[C@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 19764415 NWJVDSVGHFRCJK-QHCPKHFHSA-N 448.542 4.590 0 40 IJAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C)c1ccc(C)cc1 20042987 AHHABCZAOXTTLP-QHCPKHFHSA-N 428.598 4.749 0 40 IJAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)N1CCCCC1 20456393 JKEZXSODUFGDIP-UHFFFAOYSA-N 436.533 4.906 0 40 IJAB Cc1noc(C)c1CN(C(=O)COc1ccc(Br)cc1F)c1ccccc1 22135154 GGSRPAYSLFINLN-UHFFFAOYSA-N 433.277 4.805 0 40 IJAB COc1ccc(OC(=O)c2nc(SCc3ccccc3)ncc2Br)cc1 27663835 OSGXHNRZFMIPFS-UHFFFAOYSA-N 431.311 4.759 0 40 IJAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)c(F)c1 32581146 KRZGEXIGQRPDTN-QHCPKHFHSA-N 442.494 4.643 0 40 IJAB COc1ccccc1[C@@H](C)N(C)C(=O)c1cnn(-c2ccc(Br)cc2)c1C 32796625 AEOGSUXOJGDGJV-CQSZACIVSA-N 428.330 4.785 0 40 IJAB CC[C@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 36063223 ARBGZBHXBJZMHR-MHLWUJJFSA-N 426.576 4.789 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)c2ccc(OC)c(OC)c2)cc1 36247434 KITHRELIZIXVAI-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB CN(Cc1ccccc1NC(=O)N1CCN(Cc2cccs2)CC1)C1CCCCC1 40103369 SVNQGUKKUKXZRZ-UHFFFAOYSA-N 426.630 4.862 0 40 IJAB COc1ccc(CCn2ccc3c(cnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1 40397605 BCEOJLJERPODGB-UHFFFAOYSA-N 444.922 4.924 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)cc1 44885746 BTAXHCOZALUCPE-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 44900448 QLQNUNICQXTDLH-CVDCTZTESA-N 432.520 4.545 0 40 IJAB Cc1ccc2cc([C@@H]3CC(c4ccsc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 71924225 MUDKNNVHOLCUPS-SFHVURJKSA-N 427.913 4.801 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cccc2c1=O 79193101 NDLVQNHULRWCPT-NZQKXSOJSA-N 430.548 4.763 0 40 IJAB biogenic O=C(Nc1ccc(OC(F)F)c(F)c1)N1CCO[C@@H](c2ccc(Br)cc2)C1 84393616 AEIRQZXDMWSOLE-MRXNPFEDSA-N 445.235 4.795 0 40 IJAB C[C@@H]1CN(Cc2ccccc2)c2ccccc2N(C(=O)c2cn(Cc3ccccc3)nn2)C1 84715219 AALGJQUCTWRVDI-OAQYLSRUSA-N 437.547 4.630 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)N1CCN(c3ccccc3F)CC1)oc1ccccc12 89518883 DFSPTFFPFKCHMG-QGZVFWFLSA-N 447.510 4.883 0 40 IJAB Cc1ncc(CNCc2cccnc2)c2cc(C(=O)c3ccc(Br)cc3)oc12 95476932 WFZQYIWPNZJWOD-UHFFFAOYSA-N 436.309 4.815 0 40 IJAB COc1ccc(CN2CCC[C@]23CCCN(C(=O)Cc2ccc(Cl)cc2)C3)cc1F 96214573 NTMUSJNPSFVMLO-DEOSSOPVSA-N 430.951 4.687 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102675692 PSCGFZKDBAPWLN-LUEXDFBHSA-N 445.563 4.529 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 107804033 WUSHQCFIWONHTK-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB COc1cc(C(=O)Nc2ccc(C)c(Cl)c2)cc(I)c1OC 107943024 ACVXTUWSKGHCOH-UHFFFAOYSA-N 431.657 4.523 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cccc(C)c2C)cc1 113937740 VIQNTEJLLVXUBY-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c(C)c1 113939610 URRYVSNHEODSBV-GOSISDBHSA-N 437.005 4.689 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 222495727 KPFVKFRIKNYEOY-VGSWGCGISA-N 430.976 4.613 0 40 IJAB CSc1cccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)c1 223106483 UORFWODFDFVBNH-NSHDSACASA-N 429.339 4.855 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 223207649 UHMAPDBSOVBWTR-ROUUACIJSA-N 445.401 4.714 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 223414825 JGSGSTOGQVAIKB-GMAHTHKFSA-N 428.960 4.505 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 224074791 SWTXWGWJIXKPTM-QGZVFWFLSA-N 448.966 4.970 0 40 IJAB Cc1ccccc1CN(C(=O)CCCOc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C 224131137 QMILMJSGQHBHAM-HXUWFJFHSA-N 445.003 4.997 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224313210 DWVDBJFVFDTAAF-LJQANCHMSA-N 428.548 4.517 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 224552049 MZTOVRJXBZQHFC-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 225159635 HNCSKLOHICXXES-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccccc2F)CCOCC1 225571848 QVQXVXNZTHUWHU-UHFFFAOYSA-N 440.559 4.767 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cccc(OC(C)C)c2)c1 225680089 SFRGAEIZNDLYPU-HAHDFKILSA-N 434.561 4.931 0 40 IJAB CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 226333532 RKBPYPSEUAGKRR-UXBLZVDNSA-N 426.225 4.586 0 40 IJAB COc1ccc(Br)c(C(=O)N2CCC(Oc3cccc4cccnc34)CC2)c1 238902574 RPTSTOCUXRXSQB-UHFFFAOYSA-N 441.325 4.690 0 40 IJAB C[C@@H]1CCCCN1CCNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1 257229298 FXNWDTIDERCVJW-OAQYLSRUSA-N 438.587 4.823 0 40 IJAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4cccc(C(=O)O)c4)CC[C@@H]3O[C@H]21 257288012 PSKUHGOISXYMAR-CMCISMSHSA-N 437.536 4.533 0 40 IJAB Cc1ccc(CC(=O)N2CCC(Cc3cccc(-c4cccs4)c3)(C(N)=O)CC2)cc1 257316996 VHWXHRPPPSDSSU-UHFFFAOYSA-N 432.589 4.603 0 40 IJAB O=C(N1CCC[C@H](Cc2ccc3[nH]ncc3c2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257340721 ZHHHEAIDJPYXBP-FQEVSTJZSA-N 449.570 4.913 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257343843 ZUQGNZSUXGACGO-FQEVSTJZSA-N 432.854 4.940 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1F 408575274 IRQXNRRRQSKDFK-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB COc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3)n2)cc1 408693587 AMFSYFLNDUCMKG-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB Cc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 408972949 IGBNYXDPWIKERY-SANMLTNESA-N 430.573 4.742 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409209397 GQIOAUKKRIMHTB-RVZJCZPVSA-N 443.496 4.783 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1 409265195 RHBIVANGWWOHFQ-UHFFFAOYSA-N 448.466 4.924 0 40 IJAB C[C@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)N2CCc3ccccc3[C@H]2C)nc1 531371076 NMJYEIMUHQWXRP-RBUKOAKNSA-N 425.532 4.601 0 40 IJAB CCOC(=O)CSc1nnc(COc2cccc3ccccc23)n1-c1ccc(OC)cc1 650942 HRBSBWAUKGMKJP-UHFFFAOYSA-N 449.532 4.663 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 703566 LAEACCJUFXKYHT-DEOSSOPVSA-N 437.503 4.785 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCC2)c(C)c1 923317 USOZXVAWBGRWEC-UHFFFAOYSA-N 438.593 4.895 0 40 IJAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1OC 1080687 DIPWQLMSRKMYBF-XMMPIXPASA-N 440.503 4.981 0 40 IJAB CC(=O)Nc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)ccc1C 1326533 TYTYBBRYOVGYRG-MAUKXSAKSA-N 447.417 4.656 0 40 IJAB FC(F)(F)c1cnc(Oc2c(-n3cncn3)cnn2-c2ccc(Cl)cc2)c(Cl)c1 1390107 AWESJXCRYRWYMK-UHFFFAOYSA-N 441.200 4.966 0 40 IJAB O=C1CCCc2c1cc(C(=O)Nc1ccc(Cl)c(Cl)c1)c(=O)n2-c1ccccc1 1422933 KCHFHEFPSKRHGN-UHFFFAOYSA-N 427.287 4.916 0 40 IJAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2)cc1 1468254 NFWHJZLJJPZTIH-UHFFFAOYSA-N 430.533 4.886 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1 2229189 VNWYCYVEUUCNSM-UHFFFAOYSA-N 447.607 4.969 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1 2447485 SMXXTOBRYKEVCS-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 6078382 QCJMOBJJZBGTKR-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cc(C)cc(C)c3)cs2)c1 8851112 WWNRUHSJOMIXPO-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB O=C(CSc1nc(CC(=O)NC2CCCCCC2)cs1)Nc1ccc(Cl)cc1 8852345 AGSHGXKSVPSAIC-UHFFFAOYSA-N 438.018 4.909 0 40 IJAB CC(C)=CCOc1ccc2c(C)c(CCC(=O)NC[C@H](O)c3ccccc3)c(=O)oc2c1C 8877152 WZABNXQMTQMZST-QHCPKHFHSA-N 449.547 4.537 0 40 IJAB biogenic Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc1O2 8961526 VHUJCVMDQWIUSM-UHFFFAOYSA-N 442.924 4.973 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1cccc(Cl)c1 9225743 DICZTTVXQVZYQB-QHCPKHFHSA-N 438.911 4.959 0 40 IJAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1 9238219 UWKLHWBHKMULPQ-YADHBBJMSA-N 441.560 4.905 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c(OC)c1 9327992 QTPNYGIRCJUUJL-UHFFFAOYSA-N 439.324 4.527 0 40 IJAB Cc1nc(SCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c2c(C)c(C)sc2n1 9378103 XBDSAEGJISYDHH-AWEZNQCLSA-N 437.594 4.772 0 40 IJAB O=C(c1ccccc1)c1sc(NC(=O)[C@H]2COc3ccccc3O2)nc1-c1ccccc1 9391423 RBEUTRSSNUOWPF-HXUWFJFHSA-N 442.496 4.820 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1ccc2ccccc2c1 9462752 KPSXRMNAEOMWKG-INIZCTEOSA-N 428.579 4.518 0 40 IJAB O=C([C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1)N1CCCC1 9494030 BQFMSVITHCHBBQ-HNNXBMFYSA-N 440.878 4.857 0 40 IJAB Cc1ccccc1-c1nc(NC(=O)CSc2ncnc3sc(C)c(C)c23)ns1 9591071 FIFUXKWYIAJJCF-UHFFFAOYSA-N 427.580 4.866 0 40 IJAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(Cc3nc4ccccc4s3)C2=O)cc1C 9713414 WAMORELSIJMJLP-RUZDIDTESA-N 427.529 4.909 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CCc3ccccc3C2)n1-c1ccccc1 9725970 GOBPXCAFUYFJQX-UHFFFAOYSA-N 430.533 4.513 0 40 IJAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1 10253199 DIPMDHHOVJHXAC-UHFFFAOYSA-N 429.350 4.578 0 40 IJAB CCc1ccc([C@H](NC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)c2cccs2)cc1 10447958 OVUNNWSTDVWPFY-XDHUDOTRSA-N 434.561 4.720 0 40 IJAB O=C(CSc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc(F)cc2)CC1 11300349 JLOHJEUMGYJXOU-UHFFFAOYSA-N 431.920 4.575 0 40 IJAB CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@H]3CC(c4cccs4)=NN31)C(=O)N2 12130223 XUOGEOZHIBMGRM-NTKDMRAZSA-N 431.517 4.668 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3c(C(C)C)noc3C)cc2n1 12230309 ASPJMGAAEFZQLU-HNNXBMFYSA-N 435.450 4.844 0 40 IJAB CCc1ccccc1NC(=O)Cc1csc(SCC(=O)c2ccc(OC)cc2)n1 12444200 ZKRJASUYZHTLGY-UHFFFAOYSA-N 426.563 4.870 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)c1C 12488354 XWJQXCHEKMGFKE-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB COc1ccccc1Nc1nc(N)nc(CSCc2csc(-c3ccccc3)n2)n1 12545791 OADMUKKUXIQHOU-UHFFFAOYSA-N 436.566 4.763 0 40 IJAB CCOc1ccccc1N1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1 12770230 VVCUURNNUHRZMZ-UHFFFAOYSA-N 443.906 4.804 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12881576 LXXGQLXJLIKHLA-LJQANCHMSA-N 445.357 4.694 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cccc(C(F)(F)F)c1 13068991 ZSADTNZFINKZEP-UHFFFAOYSA-N 426.460 4.522 0 40 IJAB COc1ccc2oc(C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)c(C)c2c1 13147629 ORYXEPPALLZBGQ-UHFFFAOYSA-N 427.810 4.659 0 40 IJAB O=C(CCCc1ccccc1)Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1 14056449 WRRKMAWGINDVLQ-UHFFFAOYSA-N 434.503 4.815 0 40 IJAB Cc1nc(COc2ccccc2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cs1 14121955 OYGSSHIOSONXJO-UHFFFAOYSA-N 449.576 4.587 0 40 IJAB CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C/c2ccccc2)C[C@@H](C)C3)CC1 14210271 ANDQAIGGQILDPC-ODUYVQIQSA-N 439.559 4.662 0 40 IJAB CC(C)(C)[C@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1 19082296 YFGIYBBEGZATNI-ZTFGCOKTSA-N 435.494 4.632 0 40 IJAB CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2csc(C)c2)C1 19528589 LRDIAWNLVXSCJE-SANMLTNESA-N 447.604 4.720 0 40 IJAB CCSc1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 20105812 YRQWIPSAPMVYMZ-UHFFFAOYSA-N 442.537 4.752 0 40 IJAB COc1c(C(=O)Nc2cc(C)c(O)c(C(=O)O)c2)cc2ccccc2c1Br 20139258 ZJQCAVYVJSCUSQ-UHFFFAOYSA-N 430.254 4.575 0 40 IJAB CC1(C)[C@]2(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC[C@@]1(C)C(=O)C2 20256139 AMVZYPJVGACDLQ-WUFINQPMSA-N 430.592 4.706 0 40 IJAB Clc1ccc(Cn2cc(CNCCCN3CCOCC3)c3ccccc32)c(Cl)c1 20477815 CNCXQUYRKOALEP-UHFFFAOYSA-N 432.395 4.808 0 40 IJAB COc1ccc(NC(=O)N2CCC3(CC2)N=C(SC)C(c2ccc(C)c(C)c2)=N3)cc1 20578465 DLAKEPDHWWEAKF-UHFFFAOYSA-N 436.581 4.900 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(OC)ccc2Br)cc1 21107207 NCKATSXBTVJODM-CYBMUJFWSA-N 448.313 4.625 0 40 IJAB COc1ccc(-n2c(C)nc3ccc(NC(=O)CCCc4ccccc4)cc3c2=O)cc1 23143837 YGWYKYAIAFBRLZ-UHFFFAOYSA-N 427.504 4.664 0 40 IJAB O=S(=O)(c1ccc(-c2nnc(SCc3ccccc3)o2)cc1)N1CCCCCC1 23994096 QFOXJJLQTOHSLC-UHFFFAOYSA-N 429.567 4.594 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1sc2nc(C3CC3)nc(C)c2c1C 25277690 IYVXFMAROUHQJN-UHFFFAOYSA-N 437.525 4.881 0 40 IJAB O=C(NCc1ccnc(N2CCCC2)c1)C1(c2ccc(Br)cc2)CCCC1 26926923 RHMMPYWSPOBAIM-UHFFFAOYSA-N 428.374 4.573 0 40 IJAB Cc1c(NC(=O)c2cn(C)c3ccccc23)cccc1C(=O)N1CCc2sccc2C1 27916234 LQVGYSFDYLJPHX-UHFFFAOYSA-N 429.545 4.999 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1)c1cccs1 32872037 KVKHMEOMSRSNGE-UHFFFAOYSA-N 430.533 4.897 0 40 IJAB O=C(Nc1ccc(I)cc1Cl)c1ccc(Br)cc1 37502036 GZMTWIGXZDSWHL-UHFFFAOYSA-N 436.474 4.959 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)c1 38851871 DVKMNIOROLEXLC-UHFFFAOYSA-N 435.351 4.939 0 40 IJAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c1 40717790 JWOWFJKNLAOTOO-FQEVSTJZSA-N 437.584 4.811 0 40 IJAB CC[C@H](NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1)c1ccc(OC)c(OC)c1 44856775 UTHOPGUKPIFXRX-FPOVZHCZSA-N 430.976 4.837 0 40 IJAB COc1cccc2c(Nc3ccc(Cl)c(F)c3)cc(C(=O)N3CCSCC3)nc12 49003072 YRFDMQUTCVLHNZ-UHFFFAOYSA-N 431.920 4.969 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N[C@@H](C)c2ccccc2F)cc1 57381126 QEUDAGRMVFDVLN-DLBZAZTESA-N 435.499 4.764 0 40 IJAB O=C(CN[C@@H](c1ccccc1)c1ccc(Cl)cc1)Nc1ccccc1C(=O)NC1CC1 58157848 PZQCZZHLVAWCNN-DEOSSOPVSA-N 433.939 4.550 0 40 IJAB Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)N[C@H](C(=O)O)C(C)C)cc1 62715896 IHWHOJVBDFJRSF-MAIVGLDJSA-N 446.341 4.575 0 40 IJAB CC(C)Sc1ccc(CC(=O)N2CCc3nc(NC(=O)c4ccco4)sc3C2)cc1 70638539 WXRMRHMBPWNJGK-UHFFFAOYSA-N 441.578 4.616 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1 71118084 PJOXOCQAOAMTAI-UHFFFAOYSA-N 433.913 4.699 0 40 IJAB NC(=O)/C=C/c1cc(Br)c(-c2ccc(Br)cc2Br)o1 73638356 LWTWMNVXSWLAFR-DUXPYHPUSA-N 449.924 4.733 0 40 IJAB CC[C@@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)C(C)C)cc1 89942356 SXPBUKCPHNBJMU-OSPHWJPCSA-N 430.614 4.837 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1C1=Cc2ccccc2OC1 96115501 QUSRTUXFOXMSAD-WIOPSUGQSA-N 437.451 4.752 0 40 IJAB biogenic Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2c(C)c(C)c(=O)oc2c1 103648541 LAOUQVVZRUFXHE-HDICACEKSA-N 443.540 4.955 0 40 IJAB CCOc1cc(/C=C2/NC(=S)N(Cc3ccccc3Cl)C2=O)ccc1OC(F)F 105556352 QFRYYZAEDBDUAD-OQLLNIDSSA-N 438.883 4.598 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 220376083 IVAMWIUCQIZYQY-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc(C)cc1C 220556349 VDLNLSSZVFEQAY-VXKWHMMOSA-N 430.614 4.732 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 222493205 SSYCLLUYLWTUQU-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 222619821 SOSKSWOSFYKURO-ZJSXRUAMSA-N 440.653 4.993 0 40 IJAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2N1C(=O)c1ccccc1 223267774 PTYWOWOEDVLXJN-CQSZACIVSA-N 444.915 4.871 0 40 IJAB Cc1ccccc1OCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223420390 BXMPDLDQNSAZIG-SANMLTNESA-N 446.572 4.578 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 224084084 MFHJMXFBGAWYBD-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccccc1 224366068 WGHFHAUTLWMMRR-UHFFFAOYSA-N 430.548 4.622 0 40 IJAB CN(Cc1ccccc1F)C(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224498969 UKLNWWHYHNSLHG-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CCCC[C@@H](CC)CNC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 224567377 QSZMGWCGWDFDSH-GOSISDBHSA-N 426.582 4.558 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 224737637 FZEAIZJDJXXEMZ-JOCHJYFZSA-N 445.003 4.915 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccccc1Cl 224969063 UNJQXRSXWVAVBX-QHCPKHFHSA-N 429.004 4.895 0 40 IJAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)OC 225777174 RYOIQKWKWFRJLV-MRXNPFEDSA-N 445.943 4.991 0 40 IJAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccccc2Cl)n1 225936638 PNNBEGIDSSAOQD-INIZCTEOSA-N 445.036 4.596 0 40 IJAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3cc(C)no3)CC2)on1 257269020 MOFPHSKKHOIXQE-QAQDUYKDSA-N 437.544 4.818 0 40 IJAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)c(C)c1 260801722 LLPNTQMWSWPRLI-UGKGYDQZSA-N 449.016 4.625 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c1 408674824 CWBCEVBNOSSFDY-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)c(C)c1 408679232 VNKDTDBMEGQMPQ-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O 409019913 KUVHGXYOMHBVDW-BXUJETTOSA-N 441.505 4.807 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C)c1 409255138 YEGVKAIZOIOOFJ-OEAKJJBVSA-N 442.515 4.984 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 409349262 VGEQIXNXUZMLEO-UHFFFAOYSA-N 430.961 4.649 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 409358723 GCVFZBMZPBUQDK-UHFFFAOYSA-N 430.574 4.735 0 40 IJAB Cc1cc(C)c(-c2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)n[nH]2)cc1C 512351805 DSJDVSMMDDMMQE-UHFFFAOYSA-N 446.532 4.546 0 40 IJAB COc1cc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)ccc1Br 1124605251 VNWHIIRTOWQDGB-UHFFFAOYSA-N 431.355 4.862 0 40 IJAB Cc1cc(OC[C@]2(O)CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc(C)c1Cl 2037912025 CMPWTUAPHRSVHZ-DEOSSOPVSA-N 426.944 4.874 0 40 IJAB O=C1NCCOc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccsc2)CC1 2037978146 DGPVDKSNLXJHFU-VWLOTQADSA-N 447.604 4.906 0 40 IJAB CC(C)Oc1ccc(OCCn2cc(/C=C3/C(=O)N(C)C(=S)N3C)c3ccccc32)cc1 664617 KZKSDXXPJJPRCE-HAHDFKILSA-N 449.576 4.537 0 40 IJAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 873952 BLRALMMVRTYQSR-UHFFFAOYSA-N 427.549 4.705 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 931478 PLULIPNKFIKUQZ-CVDCTZTESA-N 449.620 4.762 0 40 IJAB O=C(CN1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1)Nc1cccc(Cl)c1 1380370 SZRHJZOXVDDGHV-UHFFFAOYSA-N 436.865 4.984 0 40 IJAB CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1 1440669 VKSBYJZHZDORDF-UHFFFAOYSA-N 434.517 4.579 0 40 IJAB CCOC(=O)c1c(N)oc2c(-c3ccc(C)c(C)c3)c3c(C(=O)OCC)c(N)oc3cc12 1453218 SVAWNNMYFIERAJ-UHFFFAOYSA-N 436.464 4.981 0 40 IJAB COCCOC(=O)c1c(NC(=O)c2cc(F)c(F)cc2Cl)sc2c1CCCC2 2084413 VSXUBTLQXAXDGI-UHFFFAOYSA-N 429.872 4.614 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2)N1Cc1ccco1 2405471 JYNJYCPNIJUEEQ-IBGZPJMESA-N 436.261 4.894 0 40 IJAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccccc1F 2419118 IFPLFPOLJMGCGD-HXUWFJFHSA-N 429.875 4.946 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)NCc1ccc(Cl)cc1 2663930 NEQDELSLJQIBGK-UHFFFAOYSA-N 427.957 4.574 0 40 IJAB Cc1cc(C(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)C[C@@H](C(C)(C)C)CC4 2787039 RHZFMBOOPYTTRG-LBPRGKRZSA-N 430.528 4.981 0 40 IJAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1 3295662 DMOWNADJZNJXLJ-QGZVFWFLSA-N 445.592 4.980 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 8590398 YDMJLPWPVHBKEX-JOCHJYFZSA-N 430.435 4.784 0 40 IJAB COCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 8871862 AVQKLQHILLSLBS-UHFFFAOYSA-N 445.537 4.579 0 40 IJAB CN(C)Cc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 8892767 WUECWOXJCDHKSV-UHFFFAOYSA-N 430.577 4.652 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1 9354511 VWMFGBUZZPHKLD-UHFFFAOYSA-N 443.594 4.710 0 40 IJAB COCCCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccccc1Cl 9497546 DUUHNLALKAXFOY-UHFFFAOYSA-N 432.977 4.565 0 40 IJAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cccs5)nc4c32)cc1 9584043 HWBBRGBNHGKZNV-LJQANCHMSA-N 428.473 4.853 0 40 IJAB O=C(COC(=O)c1ccc2noc(-c3ccccc3)c2c1)Nc1ncc(Cl)cc1Cl 9882111 ADZBVOCHEJMWSE-UHFFFAOYSA-N 442.258 4.992 0 40 IJAB COc1ccccc1-c1c(C(C)C)nn2c3c(nnc12)C(=O)C[C@@H](c1ccccc1O)C3 10156958 VBOIMHZDOOGALX-HNNXBMFYSA-N 428.492 4.542 0 40 IJAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(OC(C)C)c2)no1 10233022 CLHQXOBCJVQMOT-OAQYLSRUSA-N 434.423 4.766 0 40 IJAB O=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c(n1C[C@H]1CCCO1)CCCC2 10255587 YHJCZPMXJHANOU-CQSZACIVSA-N 425.381 4.900 0 40 IJAB CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(-c3cccs3)cs2)cc1 11693801 GLYUEKUGWIYFKM-UHFFFAOYSA-N 440.550 4.782 0 40 IJAB C[C@@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(-n2ccnc2)cc1 12550837 ZYBOFYMMFIBWSA-CYBMUJFWSA-N 434.721 4.544 0 40 IJAB CC(=O)Nc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13027002 YLMYBKZEVJAYFL-DEOSSOPVSA-N 445.519 4.685 0 40 IJAB COc1ccc(NC(=S)N(Cc2cc3cc(C)ccc3n3nnnc23)C2CCCC2)cc1 13568269 JVWIRHRCNFZYAD-UHFFFAOYSA-N 446.580 4.736 0 40 IJAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCCC1 13583095 OENSLJBHPIFKHJ-UHFFFAOYSA-N 448.588 4.622 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)ncn3CCc2ccccc2)cc(OC)c1OC 15024491 LFWMSSSUAAFCST-UHFFFAOYSA-N 431.492 4.557 0 40 IJAB COc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cs2)cc1 15760129 IDCARVCUIGSOSV-UHFFFAOYSA-N 449.454 4.548 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc2c(c1)OCO2 18155160 GPLFRMBORGYEEP-UHFFFAOYSA-N 425.506 4.727 0 40 IJAB c1ccc(CCNc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1 19706567 BLEUZQGNTNEDGM-UHFFFAOYSA-N 445.592 4.610 0 40 IJAB Cc1ccc2oc(C(=O)N3[C@H](Cc4cccc(F)c4)C[C@@H]4NC(=O)CCCC[C@H]43)cc2c1 19712139 NWZVXNLOIWQGHH-BHIFYINESA-N 434.511 4.765 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1cc2cc3c4c(c2oc1=N)CCCN4CCC3 20237378 PMMYPZZTWSEGIO-UHFFFAOYSA-N 437.927 4.834 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 20490434 WZMXFGCZVNMXKP-AWEZNQCLSA-N 426.991 4.554 0 40 IJAB Cc1cc(C)cc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)c1 21100200 IEEDYBIFXZIUSG-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1 21935828 BICPQAZGWQKTDA-RBUKOAKNSA-N 438.528 4.591 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3ccccc3F)n2)cc1C 22065554 PUYAAIDASUISJH-UHFFFAOYSA-N 429.542 4.876 0 40 IJAB O=C(COc1cc(Cl)ccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 23108035 PIZDLODPHVRTMS-UHFFFAOYSA-N 448.272 4.525 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(C)c1 23351776 JESSEFSRGJQXAZ-FQEVSTJZSA-N 434.609 4.572 0 40 IJAB O=C1C[C@@H](C(=O)N(Cc2cccc3ccccc23)c2ccccn2)CN1Cc1ccccc1 27991997 IAIIWIGATAYTAT-XMMPIXPASA-N 435.527 4.817 0 40 IJAB CCCNC(=O)c1cc2cc(N(CCC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 28209215 OZGSYVDNNLZOSZ-UHFFFAOYSA-N 430.595 4.955 0 40 IJAB CCOc1cc(CN(C(=O)c2cncc(Br)c2)C2CC2)ccc1OC(F)F 32744948 KDFVAWDCIVRRTR-UHFFFAOYSA-N 441.272 4.649 0 40 IJAB O=C(CSc1nc2cc(Cl)cc(Cl)c2[nH]1)Nc1cc2c(cc1Cl)OCO2 32858132 MDZGVPMMNMHRNQ-UHFFFAOYSA-N 430.700 4.983 0 40 IJAB COc1cc(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)cc(OC)c1OC 32912926 UEENRDLBBNYZLM-UHFFFAOYSA-N 437.540 4.685 0 40 IJAB COc1ccccc1NC(=O)COc1ccccc1-c1noc(COc2ccc(C)cc2)n1 33325088 HBKQZHKLNPARTC-UHFFFAOYSA-N 445.475 4.650 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1 35314063 VPGDCPNNTXHVMJ-LBPRGKRZSA-N 444.969 4.514 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccccc1OCc1ccccn1)CC(O)=N2 36353374 BKCXUYIBZHRGOY-KRWDZBQOSA-N 446.898 4.722 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 38851869 IVPWZZYZNYPRRI-UHFFFAOYSA-N 435.351 4.939 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39755073 HWQGOUZJIPGBIP-UHFFFAOYSA-N 427.976 4.721 0 40 IJAB CC(=O)Nc1cccc(CN2C(=O)[C@H](Oc3ccccc3F)[C@H]2c2cc(F)ccc2F)c1 40157772 XSRYKYCMQKYMQB-DHIUTWEWSA-N 440.421 4.593 0 40 IJAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 40718060 YXJKOKWGNUBYRM-IBGZPJMESA-N 437.584 4.811 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC(N4CCCCC4)CC3)cc12 48303486 OQUJBISZYHYEJY-UHFFFAOYSA-N 440.588 4.684 0 40 IJAB O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)c2cc(O)c(-c3ccccc3)cc2o1 54105952 XOSJQDSFMSLDDD-UHFFFAOYSA-N 430.479 4.627 0 40 IJAB biogenic CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2)=N1 57401788 CVBWAFZRSJHSKH-UHFFFAOYSA-N 437.352 4.749 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 57428466 SBMPGUGSMAASMU-UHFFFAOYSA-N 429.611 4.805 0 40 IJAB Cc1cc(=O)[nH]c(-c2ccc(NC(=O)C3=NN(c4ccccc4)[C@H](c4ccccc4)C3)cc2)n1 64446878 QWRGKPMNIZYYOX-DEOSSOPVSA-N 449.514 4.691 0 40 IJAB COc1cccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)c1 68713026 FKDCUFXTZBPYAU-VWLOTQADSA-N 435.907 4.664 0 40 IJAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1ccccc1C(F)(F)F 71327853 DMMLWPMTUMHWOW-UHFFFAOYSA-N 443.469 4.882 0 40 IJAB O=C(Nc1cccc(C2SCCCS2)c1)C(=O)N[C@@H]1CCSc2ccccc21 84579004 AYNNDRBFPHBAKF-QGZVFWFLSA-N 430.620 4.847 0 40 IJAB COc1cc(OC)c([C@H]2SC(C)=Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1OC 95475785 ONKNYEDOFQMTNP-ORAYPTAESA-N 447.557 4.631 0 40 IJAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102707314 UXQUZXKOZPXCFG-YTFSRNRJSA-N 448.906 4.708 0 40 IJAB COC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 113882412 SLRAELFPIXLVCI-UHFFFAOYSA-N 443.135 4.669 0 40 IJAB C[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 220454728 MSBDUBRGBFLWSG-OAHLLOKOSA-N 446.475 4.550 0 40 IJAB CCOc1ccc(NC(=O)[C@@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220692622 JABFECXCUMQQBX-GOSISDBHSA-N 445.368 4.575 0 40 IJAB CSc1ccccc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C 223107908 IEJREAHYVNMIBG-NSHDSACASA-N 429.339 4.855 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1 223128796 ZIYVFJCVGIMNQA-XMMPIXPASA-N 449.982 4.791 0 40 IJAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 223240802 MYOIFUKFRUXJFL-YADHBBJMSA-N 438.622 4.750 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 223339547 CCTVKLZIKFKOFC-GOSISDBHSA-N 438.549 4.604 0 40 IJAB COc1cc(C)c([C@H](C)NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1C(C)C 223340972 LZJZLZSMTLGDGL-AWEZNQCLSA-N 438.977 4.643 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223376584 IJNXNWPOBLJJCA-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB Cc1cc(OCC(=O)NCCOc2ccc3ccccc3c2)cc(C)c1Br 223613812 GLLQCZDPCINICW-UHFFFAOYSA-N 428.326 4.793 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1NC(=O)C(C)C 223683438 IRQMCLOWQFZOEY-GOSISDBHSA-N 448.610 4.584 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223963407 ZAVMBWMBRHDRRJ-INIZCTEOSA-N 437.367 4.542 0 40 IJAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 224104260 RXUQHXRPVFJUTL-UHFFFAOYSA-N 440.952 4.629 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(COc3cc(C)cc(C)c3C)c2)CC1 224280913 XHRMAHJCPFNCJG-UHFFFAOYSA-N 439.552 4.615 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 224813848 QEYNHZWVVUZYJC-SFHVURJKSA-N 433.017 4.825 0 40 IJAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)c1 224827692 NUDZWTBEKPDIMC-MOPGFXCFSA-N 431.970 4.991 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1 224860011 CGBKOWBNCUIGKA-YADHBBJMSA-N 447.951 4.803 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224879491 XRBNCYQYXOGRQZ-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 225569403 WDDFQDDKPSQZAY-GOSISDBHSA-N 433.017 4.905 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 225658338 FBCHNSRTKRRLPY-OXQOHEQNSA-N 434.939 4.580 0 40 IJAB O=C(c1cncc(-c2cncnc2)c1)N1C[C@H]2CCC[C@H](Cc3ccccc3Cl)[C@H]2C1 257217735 DAJOOOAYTFUFIE-LYHRCORUSA-N 432.955 4.923 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257277406 NXVKUTDUIMQHHQ-MRXNPFEDSA-N 446.881 4.982 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408672914 PDMXHXUQBPRLKO-XWIAVFTESA-N 426.900 4.527 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C)c2)N[C@@H]1c1ccc(OC)cc1OC 408994010 YBFPNDQVFASYPU-JOCHJYFZSA-N 440.565 4.783 0 40 IJAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O 409150531 CECHXIRVVXDAQL-OOWUWCJESA-N 440.521 4.548 0 40 IJAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c2ccccc21 409344183 JEBYDJVJBIBBAF-MTJSOVHGSA-N 433.533 4.953 0 40 IJAB O=C(Nc1nc2c(s1)C[C@H](c1ccccc1)CC2)c1cccn(Cc2ccccc2)c1=O 520646254 NRNUOFPFRGWYEV-HXUWFJFHSA-N 441.556 4.878 0 40 IJAB COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c(OC)c1 780495 FSXOSOJHCXLWTL-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1 898744 VUKDRMODBNEVBP-UHFFFAOYSA-N 444.560 4.563 0 40 IJAB COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc(OC)c1 928916 CHTJWUQBFXTTSN-GFCCVEGCSA-N 429.567 4.564 0 40 IJAB Cc1ccccc1N(C(=O)c1csnn1)[C@H](C(=O)NCc1ccccc1)c1ccccc1 1357085 UDMBNFCHQMBECV-QHCPKHFHSA-N 442.544 4.551 0 40 IJAB O=S(=O)(c1cccc2ccccc12)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 1359696 WVSLRJGMKFRNJQ-SFHVURJKSA-N 437.496 4.597 0 40 IJAB O=C(c1ccccc1F)N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359884 UYTSLQWLSRRJJH-UHFFFAOYSA-N 435.886 4.601 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)NCc1ccccc1 1425328 NKVOCSCXBJQULQ-BYXVTNLJSA-N 445.902 4.548 0 40 IJAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N[C@H](O)C(Cl)(Cl)Cl 2060252 HOMOUEHROCIHAJ-CMPLNLGQSA-N 442.092 4.600 0 40 IJAB Cc1cc(C)cc(C[C@@H]2CC(=O)N(c3ccc4c(C(F)(F)F)cc(=O)oc4c3)C2=O)c1 2309406 ISCKYBUSMJHWOJ-OAHLLOKOSA-N 429.394 4.551 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@@H]1CCCO1 2405553 KJQNSHVGRNBSCR-HNAYVOBHSA-N 430.287 4.824 0 40 IJAB CCOc1ccc(-c2nc3s/c(=C\c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 2520500 ROOZCOBWHOVIBW-JWGURIENSA-N 441.512 4.557 0 40 IJAB Cc1cc(C)n(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1 2730861 DDXHNIZNKUVSJL-UHFFFAOYSA-N 448.383 4.889 0 40 IJAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccccc1I 2880401 LRUYJRSACJXDME-VGOFMYFVSA-N 444.055 4.943 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 3554158 JOJBFBUOTBFJHW-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@](C)(C(=O)O)[C@@H]1C[C@H]1Nc2ccccc2C1=O 4707575 YUEVLHIQVRSRGA-FJCSLCJJSA-N 425.569 4.748 0 40 IJAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)Nc3ccccc32)c(OC)c1 6902026 JFMAUDVTPNIJRS-UHFFFAOYSA-N 425.554 4.908 0 40 IJAB CCCOc1c(Cl)cc(/C=C/C(=O)N[C@H](CC(=O)OC)c2ccccc2)cc1OC 8729080 YBNVHEBAIYSGSK-GNISGLHKSA-N 431.916 4.571 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 8781808 WHOFGVNHDJHISZ-NZQKXSOJSA-N 427.928 4.846 0 40 IJAB Cc1ccc(NC2=NN=C(c3ccccc3)[C@@H](C(=O)Nc3ccc4c(c3)OCO4)S2)cc1 8824697 JNURCJSPXBVWDI-QFIPXVFZSA-N 444.516 4.650 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3F)C3CC3)c2)cc1 8825691 YVTWEHYLTGOWAY-UHFFFAOYSA-N 438.524 4.740 0 40 IJAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)c1 8871393 ZPGLMURYJZCMPI-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc3cccnc23)c1 8893733 DTTTYIOCYIIURT-KRWDZBQOSA-N 443.528 4.627 0 40 IJAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc1O2 8961350 DYSRCXWQHIYIGU-UHFFFAOYSA-N 428.897 4.948 0 40 IJAB COc1ccccc1NC(=O)c1c(N)c(C(=O)c2ccc3c(c2)CCCC3)n2ccccc12 9316682 PRSNKNUUSBFXOQ-UHFFFAOYSA-N 439.515 4.892 0 40 IJAB CN(Cc1ccccc1N1CCCCC1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 9322972 FFDCIRADTBTWGB-UHFFFAOYSA-N 434.584 4.579 0 40 IJAB COc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)CSC3)cc1 9363782 SCAGYLCJMMIXHL-UHFFFAOYSA-N 430.327 4.643 0 40 IJAB CCOc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 9414874 YJMOVIRWSQLCFW-UHFFFAOYSA-N 439.928 4.574 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC(C)C 9508110 FSLNVDQEBLULDF-UHFFFAOYSA-N 445.972 4.754 0 40 IJAB Cc1ccccc1CN(C)C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 9587356 LJKMQFQLXGWHFD-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB Cc1cc(C)cc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1 9708874 AINLQMYUCLAXPC-UHFFFAOYSA-N 428.899 4.605 0 40 IJAB CCOc1ccccc1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9738727 ZMMFUIRDLZGMOQ-UHFFFAOYSA-N 442.562 4.541 0 40 IJAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCC(c2nc3ccccc3s2)CC1 9865739 VTXHTQOHDSUUEE-UHFFFAOYSA-N 443.572 4.514 0 40 IJAB COCc1cc(C)[nH]c(=O)c1C1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 9971495 GRWPOYGWONCTGU-UHFFFAOYSA-N 435.527 4.803 0 40 IJAB Cc1ccccc1Nc1oc2c(c1-c1ccc(Cl)c(Cl)c1)c(=O)n(C)c(=O)n2C 10383520 XVWOBBYIRUMTGE-UHFFFAOYSA-N 430.291 4.856 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2cc(C)ccc2C)cc1 10449729 OIQYCVKXCBUQMU-OAQYLSRUSA-N 448.588 4.785 0 40 IJAB CCc1cc(C(=O)NCc2ccc(-c3nc(C4CC4)ncc3-c3ccccn3)cc2)no1 12222260 MNYRJFHSMHVMJV-UHFFFAOYSA-N 425.492 4.563 0 40 IJAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N1CCN(c2ccccn2)CC1 12390183 ZYGZXGNAWOXEQK-UHFFFAOYSA-N 433.364 4.783 0 40 IJAB Cc1cccc(-c2nnc(S)n2CC(=O)NCCc2c(C)cc(C(C)(C)C)cc2C)c1 12871322 XUJZNFMPZLWHTG-UHFFFAOYSA-N 436.625 4.815 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4cccc(OC)c4)n12)CCCC3 13499925 NGCQZGBKUNSSOE-UHFFFAOYSA-N 438.578 4.764 0 40 IJAB CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 13514211 UJQSIGFUNRVWII-HNNXBMFYSA-N 440.953 4.676 0 40 IJAB CN(CCOc1ccc(Cl)cc1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14857137 FJCFJJVJQWGGLV-UHFFFAOYSA-N 427.907 4.695 0 40 IJAB Cc1cc2c(cc1C)n([C@H]1CC(=O)[C@@H]3OC[C@H]1O3)c(=S)n2Cc1ccccc1Cl 15218300 RFAHFSKNQAUVLL-CEWLAPEOSA-N 428.941 4.746 0 40 IJAB CCOc1ccc(Nc2nc(NC[C@@H]3CCCO3)nc3c2cnn3-c2ccccc2)cc1 17308021 CLXZXOWRNFTBSF-FQEVSTJZSA-N 430.512 4.549 0 40 IJAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC[C@@H]1c1nnc(-c2cccs2)o1 19331154 OTFCAHRFSNOXSD-CQSZACIVSA-N 443.472 4.733 0 40 IJAB Cc1cc(C(=O)N2CCC[C@@](Cc3ccccc3-c3cccnc3)(C(=O)N(C)C)C2)cs1 19571715 XXYRBURFEGERAX-SANMLTNESA-N 447.604 4.672 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 19641752 YTTQBINDFOXQJF-UAGQMJEPSA-N 444.597 4.541 0 40 IJAB Cc1nc([C@H]2CCN(C(=O)CCc3ccccc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19766139 QKANXYTYKRYOLU-IBGZPJMESA-N 448.954 4.639 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1ccccc1NC(=O)c1ccccc1C(=O)O 20102984 DCLNXPNTYPVEAV-UHFFFAOYSA-N 428.366 4.908 0 40 IJAB CN1CCc2c(sc3nc(NC4CCCCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1 20393934 PTBJXELQXRIDKL-UHFFFAOYSA-N 428.989 4.833 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 22397922 PXTSBILYMVSZPM-KRWDZBQOSA-N 446.569 4.577 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429144 DNIDCTLQAFZZCJ-HSZRJFAPSA-N 440.540 4.597 0 40 IJAB COc1ccccc1CN(CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)Cc1cccs1 24816727 KIZGPOVSDSXNFL-SFHVURJKSA-N 449.576 4.523 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCCc2ccccc21 30754872 FWNFXIRWPIZAKN-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB COc1cc2sc(NC(=O)c3cccc(I)c3)nc2cc1Cl 32126297 OYSVTJFTBKALQW-UHFFFAOYSA-N 444.681 4.815 0 40 IJAB O=C(c1cc2c(s1)CCCC2)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 32882718 UTCISMIGJFLBDP-UHFFFAOYSA-N 429.545 4.706 0 40 IJAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1 33668989 IIBQATVTHIBAFM-UHFFFAOYSA-N 441.771 4.998 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3cnn(C)c3n2)cc1 36613491 HEVNFZHFQBZYAR-UHFFFAOYSA-N 440.547 4.739 0 40 IJAB Cc1ccc(-c2nc(C)c(-c3cc(C(=O)N4CCN(c5ccccc5)CC4)[nH]n3)s2)cc1 38652162 XOTPIRUNPUBWHE-UHFFFAOYSA-N 443.576 4.779 0 40 IJAB CC(C)N(C[C@H]1CCCN(C(=O)c2cccc(Br)c2)C1)C(=O)OC(C)(C)C 40153022 NCBRFJOBIOMTKF-INIZCTEOSA-N 439.394 4.947 0 40 IJAB C[C@H]1Cc2ccccc2N1c1nc(N)c(C(=S)Nc2ccc(Cl)c(Cl)c2)c(=O)[nH]1 40385638 QYQAFCUYPUROQF-JTQLQIEISA-N 446.363 4.529 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1 44885248 LXXSOVJECNRPHX-QHCPKHFHSA-N 440.540 4.597 0 40 IJAB CCOC(=O)c1cc(NC(=O)COc2ccc(CC)cc2Br)ccc1Cl 44949428 QVHJUPIDAONFCD-UHFFFAOYSA-N 440.721 4.859 0 40 IJAB CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccc(C(F)(F)F)cc1 49007790 VSBRKKCKQKYUAO-UHFFFAOYSA-N 448.470 4.748 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)N(C[C@@H]2CCOC2)C2CC2)c1 58431309 SDDAGNJOUCWUKM-HNNXBMFYSA-N 447.457 4.991 0 40 IJAB O=C(NCc1ccccc1CO)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F 71850143 UHQBROJUVSUQDQ-UHFFFAOYSA-N 443.425 4.772 0 40 IJAB Cc1ncsc1C(=O)N1C[C@H](C(C)C)N(C(=O)c2scnc2C)c2ccccc21 72307940 YNJBHPXZFAXRME-QGZVFWFLSA-N 426.567 4.548 0 40 IJAB Cc1cccc(OC(C)(C)C(=O)NCc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)c1 72344971 CKVSQZKDLSPOMA-UHFFFAOYSA-N 440.547 4.931 0 40 IJAB C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 95434544 YIJZRQQWWPXCNZ-KGLIPLIRSA-N 435.977 4.839 0 40 IJAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3Cc3ccccc3Cl)Oc3ccccc32)cc1 96111874 ASYJZBOQGYTERU-URXFXBBRSA-N 448.950 4.917 0 40 IJAB biogenic,in-vitro CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)C[C@@H](C)C3)CC1 98003020 ANDQAIGGQILDPC-SBOLGIJOSA-N 439.559 4.662 0 40 IJAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100800103 ZTWPZFHRGYWZSE-BEWRWRNKSA-N 429.536 4.711 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1 102750138 IOYKJNDKCHGIMR-BUUDZMLXSA-N 437.923 4.681 0 40 IJAB CCOc1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 107636395 YKKPTDOLFSLPHV-UHFFFAOYSA-N 438.549 4.766 0 40 IJAB CCc1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 113963663 JZDYVSDUHJMGSZ-UHFFFAOYSA-N 426.513 4.607 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 165272205 NHCZPXMQNCHQGK-UHFFFAOYSA-N 438.549 4.612 0 40 IJAB CC[C@@H](C(=O)Nc1c(C)cc(C)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222505558 BSMWPUAHHFENAQ-SFHVURJKSA-N 426.941 4.588 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 222639358 UYAIYRWCNUEKBQ-JOCHJYFZSA-N 448.966 4.970 0 40 IJAB CCc1cccc(CC)c1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222666303 GFZFGJSGPOAUEQ-UHFFFAOYSA-N 437.005 4.958 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223272446 GYFVYKGTCCPJQU-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223283807 FGZQVQLMVPXEMN-INIZCTEOSA-N 437.367 4.706 0 40 IJAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223528781 YTNGXOHWJVVHQZ-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB CC1(C)CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2O1 223666880 IGCPMKDIOBLNSL-UHFFFAOYSA-N 442.581 4.607 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 223831885 SUEALIHZQVMNTR-SFHVURJKSA-N 433.017 4.907 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1C 224050543 NWIUDPUOLRWMID-GOSISDBHSA-N 430.976 4.668 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)c1 224068619 SVBRRHLYCVFBOC-UHFFFAOYSA-N 430.614 4.906 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)Nc2nnc(SCc3ccccc3)s2)CC1 224082335 TWFAQLNXFUWUTO-UHFFFAOYSA-N 438.622 4.990 0 40 IJAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccccc1C 224102280 FVNXZFDGLFKQCO-UHFFFAOYSA-N 430.548 4.541 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc1 224204178 DWCUQCNEVMLLJQ-IBGZPJMESA-N 430.589 4.557 0 40 IJAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)c1 224229939 PXULYZBKMMYOTE-ZEQRLZLVSA-N 425.561 4.812 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224438295 PZWSDSDEVXCGBA-IBGZPJMESA-N 425.331 4.619 0 40 IJAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224506579 VAIUHHFFZOTYNA-HXUWFJFHSA-N 445.003 4.568 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2)cc1 224570330 LRYNXKKWNCAUCA-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 224704754 LUJBTWLKNVGFIT-INIZCTEOSA-N 437.367 4.624 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225497617 JSXYESXISZNOLN-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CCC(CC)C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCCCC2)CC1 257219432 DGTFWHSSHRVOBA-UHFFFAOYSA-N 432.580 4.652 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccnc2)CC1 257223621 DYECXUDZJOKTPX-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CCCN(C(=O)CC3(O)CCCCC3)C2)n1 257229881 FZVUQOHUFOXVHT-GOSISDBHSA-N 428.602 4.690 0 40 IJAB CCOc1ccccc1CN(Cc1ccccc1)C(=O)COc1c(F)cccc1C(=O)O 257278714 ODIVHOMYLUIDIB-UHFFFAOYSA-N 437.467 4.530 0 40 IJAB CCCCC[C@]1(O)CCN(CC(=O)Nc2cc(C)ccc2F)C[C@@H]1Oc1ccccc1 257284128 PBHZEGHRCOPIDW-ZCYQVOJMSA-N 428.548 4.537 0 40 IJAB Cc1ccc(C)n1-n1c(CCCN2CCCC[C@H]2C)nnc1CCCN1CCCC[C@H]1C 260572300 NGXXJAIUSAFSLE-FGZHOGPDSA-N 440.680 4.622 0 40 IJAB CCC[C@H](C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 408547452 JQPDLGPJFREXOK-HNNXBMFYSA-N 443.396 4.802 0 40 IJAB CSc1nc(N2CCCC2)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)sc2n1 408625161 XAYVUTOTJOEFEZ-HNNXBMFYSA-N 426.611 4.765 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl 408643333 AICRUZHNVLRTCV-UHFFFAOYSA-N 446.714 4.996 0 40 IJAB Cc1c(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc(Br)c1Cl 408649604 YLWQOLNMELJNNA-NSHDSACASA-N 425.685 4.542 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1 408911644 AUCUGJUXRVZLJV-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3sc(C)c(C)c3c2=O)cc1 409216701 KGNFNLCJBOEGKQ-HNNXBMFYSA-N 441.622 4.866 0 40 IJAB CC[C@H](C)n1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc21 409376126 USRHOQRNUMIHLC-SMEDBKPVSA-N 425.554 4.661 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)c(C)c2)cc1 409377056 FUCVTTPKGVLOPU-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1ccc(-n2nc(C(=O)N3CCC[C@H](c4nc5ccc(C)cc5[nH]4)C3)c3c2CCC3)cc1 508245746 FEWIHEIZMGYPMO-IBGZPJMESA-N 439.563 4.874 0 40 IJAB COc1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cc1 1194391997 UEMKNUANPDWBFF-NRFANRHFSA-N 446.366 4.868 0 40 IJAB Brc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 633943 VBJCFRBXAOWCOU-JKSUJKDBSA-N 434.135 4.949 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc12 878600 JGDIOJCZVAGIDX-UGKGYDQZSA-N 449.620 4.762 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 929636 JXDBIAPTUGWNNI-KGLIPLIRSA-N 449.605 4.534 0 40 IJAB COc1cc(/C=C/C(=O)Nc2nnc([C@H]3CCCO3)s2)ccc1OCc1ccccc1 938668 HDSNFVLROXWLKQ-FMAYLGMYSA-N 437.521 4.629 0 40 IJAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC)NC(=O)OCc3ccccc3)ccc12 2093533 BLBZKRVJIUMZCQ-FQEVSTJZSA-N 437.492 4.664 0 40 IJAB biogenic CC(C)NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 2287863 IAENZIJVNOMJIH-WPRPVWTQSA-N 437.285 4.506 0 40 IJAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(C(C)(C)C)cc1 2453844 BNTVSGCQULYGMH-UHFFFAOYSA-N 438.553 4.722 0 40 IJAB COC(=O)c1ccccc1NCN1C(=O)S/C(=C\c2c(Cl)cccc2Cl)C1=O 3193887 BSVMGJNMTCSKMA-SXGWCWSVSA-N 437.304 4.886 0 40 IJAB CCOC(=O)C1=C2Sc3ccccc3N2C(=O)N[C@@]1(c1ccc(C)cc1)C(F)(F)F 3261827 NBCHSAXILYZKAD-HXUWFJFHSA-N 434.439 4.863 0 40 IJAB Cc1cc(Cl)ccc1OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3281761 HNXFYUZOLMHFJY-UHFFFAOYSA-N 427.909 4.619 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(Nc3cccc(C)c3C)s2)cc1OC 3349042 LQVGRQUYMYRFEK-UHFFFAOYSA-N 430.555 4.647 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1C 6083116 IFOVNTDNKJQRCZ-QFIPXVFZSA-N 428.598 4.719 0 40 IJAB COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3 8599298 ROCYUXASGCDEKB-UHFFFAOYSA-N 444.560 4.698 0 40 IJAB aggregator CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)CC1 8810577 YXWXNMRYZNSECT-UHFFFAOYSA-N 445.343 4.805 0 40 IJAB CCCCc1ccc(-n2c(N)c(C(=O)OC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1 8871039 UZCVGJKLLPYSNI-LJQANCHMSA-N 444.535 4.834 0 40 IJAB COc1cc(CNC(=O)C2CCN(Cc3ccccc3Cl)CC2)ccc1OC(C)C 9062619 LDTACGALODBKSY-UHFFFAOYSA-N 430.976 4.664 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CC[C@H]3CCCC[C@@H]3C2)n1-c1ccccc1 9111832 DJOWWURPHVKBEU-RTBURBONSA-N 436.581 4.967 0 40 IJAB CCc1ccc(-c2noc(CSc3nnc(COc4ccccc4Cl)n3C)n2)cc1 9126014 AGQOGHQBQBDDSF-UHFFFAOYSA-N 441.944 4.952 0 40 IJAB COc1ccc(C[C@H](NC(=O)c2ccc(N3CCCC3=O)cc2)c2ccc(OC)cc2)cc1 9217990 VGMZFMFVORFFDT-VWLOTQADSA-N 444.531 4.544 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239573 GPTOUUGGXLORFC-MSOLQXFVSA-N 447.486 4.647 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(C)cc3)c2c1 9319910 AWCMXSDZFMTPFK-UHFFFAOYSA-N 427.504 4.569 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 9350351 FYXKMYYVSTWEOZ-CYBMUJFWSA-N 446.370 4.817 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1)c1ccccc1 9467614 RUCPWLMYQXVKGM-HXUWFJFHSA-N 438.549 4.937 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1Cl 9514999 UAQGBABNOWHYIL-OAHLLOKOSA-N 426.973 4.827 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(C(C)=O)cc2)sc2c1CC(C)(C)NC2(C)C 9639820 WIUMSWBABTYPMU-UHFFFAOYSA-N 428.554 4.539 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ncc(Cc2ccccc2)s1)c1cccs1 9742046 CGTRNNLNHHHNHZ-HXUWFJFHSA-N 447.585 4.775 0 40 IJAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc2c(c1)CCCC2 9779524 RXKSTWBEQSRUBA-KRWDZBQOSA-N 432.593 4.993 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)N[C@H](c3ccccc3)c3cccs3)n2)cc1 9789374 UFKULSDABLNKSG-HXUWFJFHSA-N 436.562 4.540 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 10112465 YZTNQVUEFCFWDD-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccncc1 10231091 UFEJJXBLAFHPDX-CYBMUJFWSA-N 433.940 4.908 0 40 IJAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc(NS(C)(=O)=O)c1 10334494 JJRKPXVKHAXXAV-UHFFFAOYSA-N 426.563 4.911 0 40 IJAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)N(CCCC)c3ccccc3)cc2)CC1=O 10462301 ZRSUSLWMFKXCKD-OAQYLSRUSA-N 435.568 4.721 0 40 IJAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1 11323410 WGBCPWGUNXBGRR-LBPRGKRZSA-N 449.349 4.685 0 40 IJAB Cc1cc(CN2CCCCC2)oc1C(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12 12117274 XKWAWTIURXQYSM-UHFFFAOYSA-N 444.579 4.922 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c2ccccc2)cc1 12623505 KUTFZWQTLWHQAY-VWLOTQADSA-N 448.588 4.607 0 40 IJAB COc1cccc(CCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1OC 12735556 AHEKYDAVBUWCMG-UHFFFAOYSA-N 441.531 4.806 0 40 IJAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12738762 IHBOXTYLJQKEHY-UHFFFAOYSA-N 443.469 4.804 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4sccc4[C@H]3C)cc2)ccc1F 12788420 MVDNHDZSHLQQRZ-OAHLLOKOSA-N 444.553 4.756 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 13063534 KJQGKCIDFFJGAL-IAGOWNOFSA-N 443.927 4.548 0 40 IJAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccc2c(c1)OCO2 13114722 SOQAPCSOCGCLFD-UHFFFAOYSA-N 443.912 4.549 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2ccc(C)cc2C)cc1)S(=O)(=O)c1ccccc1 13584913 YARLOUSXZUQTNM-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)c(OC)c1 13811178 CYKXNCPBWSKQBA-DHIUTWEWSA-N 444.516 4.570 0 40 IJAB Cc1nc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c(C(N)=O)c(C)c1C 14124291 YZEAGACPSPEMKO-UHFFFAOYSA-N 443.588 4.698 0 40 IJAB CC(C)COc1ccc(-c2nc3s/c(=C\c4cccc5ccccc45)c(=O)n3n2)cc1 16728996 KXKRZILAKOJLSI-HMAPJEAMSA-N 427.529 4.554 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(C)c2)cc1 17098500 DFLURAPKYPNKCO-UHFFFAOYSA-N 433.533 4.691 0 40 IJAB O=C(c1cccnc1SC(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1 17356567 WWMFJKWMHHUHGN-UHFFFAOYSA-N 439.531 4.944 0 40 IJAB Cc1cc(C(=O)N2CCC[C@](Cc3cccc(-c4cccnc4)c3)(C(=O)N(C)C)C2)cs1 19571706 WCNJEBMRKVTWAM-AREMUKBSSA-N 447.604 4.672 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19641695 LCPISKHTZASENC-WBAXXEDZSA-N 444.597 4.541 0 40 IJAB COc1cc(C)ccc1CN1CCCC[C@@H]1c1ncc(C(=O)NCc2ccccc2)c(C)n1 19764279 DTTKOPPBVJTXPX-XMMPIXPASA-N 444.579 4.759 0 40 IJAB Cc1ccc(CC(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1 19765085 GBKYPYFMTLYQJU-QHCPKHFHSA-N 446.526 4.781 0 40 IJAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(Cc2cccs2)C4)cc1OC 20677272 RTFHYGCHHFKDJU-UHFFFAOYSA-N 435.501 4.891 0 40 IJAB biogenic CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2c[nH]c3ccccc23)n2c1nc1ccccc12 20801989 WIQRHCVXNNKHHX-GOTSBHOMSA-N 444.535 4.823 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)/C=C/c1ccccc1OC(F)F)Nc1ccccc1 21479830 GWWWBHWAYUHOCD-OUKQBFOZSA-N 426.419 4.562 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1[C@H](C)c1ccccc1 24464625 QGKHJXBUEOHVFL-QGZVFWFLSA-N 431.565 4.880 0 40 IJAB CN(C)[C@H](CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccsc1 25331134 OYTQETFYMBWTFI-MRXNPFEDSA-N 442.894 4.639 0 40 IJAB COc1ccc(CN2C(=O)/C(=C\N[C@@H]3CCCc4ccccc43)c3ccccc3C2=O)cc1 25784659 USOCTKFDTKJRKX-ARDUGYFRSA-N 438.527 4.886 0 40 IJAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2COc3ccccc3O2)c1 27664500 KZYNNBHWSGEORV-OAQYLSRUSA-N 428.444 4.772 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@@H]1CCCc2ccccc21 27936548 AMCAPUZDMORIIU-SMDDNHRTSA-N 430.268 4.728 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2cccnc2)c(C)c1 28373857 ZXQKCDQYFIZCRZ-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB CCOc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(OC)cc2)cc1 28527946 HIUSUSWKHJGVMS-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB O=C(CSc1nnc(-n2cccc2)n1Cc1ccccc1)Nc1ccc(F)c(Cl)c1 28534778 UOLVXLVNQIMUIB-UHFFFAOYSA-N 441.919 4.640 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cn1nc(-c2cccs2)oc1=O 28785103 KBSPGDNDGAZVSI-UHFFFAOYSA-N 443.532 4.507 0 40 IJAB COc1ccc([C@H](C)N(C)C(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1 32752820 HNCIJZIJNMVPFZ-AWEZNQCLSA-N 428.330 4.785 0 40 IJAB Cc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4[nH]3)no2)cc1Cl 33270700 LCFYWVPXYYXZLP-UHFFFAOYSA-N 427.917 4.771 0 40 IJAB CC(=O)N(c1nc(C)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)s1)C1CCCC1 44891501 MTJJCXAQPZQKOV-UHFFFAOYSA-N 427.448 4.898 0 40 IJAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3cc(Cl)ccc3C)oc12 67294088 CHTWADJHVGYYNX-PIHGLKBESA-N 426.900 4.544 0 40 IJAB Cc1cc(OCC(=O)N2CCC[C@H]2c2cccc(Nc3nccs3)n2)c2ccccc2n1 72375438 YVDDBFRGHFPWTP-FQEVSTJZSA-N 445.548 4.881 0 40 IJAB COc1cccc(C2=NN(C(=O)c3ccc(F)cc3)[C@@H](c3cccc4nccnc34)C2)c1 77160622 UWDQDJLJFFHVPX-HSZRJFAPSA-N 426.451 4.769 0 40 IJAB O=C(NCCc1csc(-c2ccccc2Cl)n1)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1 95443906 SVGYZGBZAPFOMH-ROUUACIJSA-N 446.016 4.551 0 40 IJAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3ccccc3F)CC2)Oc2ccccc21 96243263 VBBYKGXBAXKFSI-LJQANCHMSA-N 438.543 4.625 0 40 IJAB CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1 96307260 UAMIBPKKKLTAKG-BQYQJAHWSA-N 431.628 4.698 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)cc1Cl 107734236 AGRIBJAXXBNFFN-YSWHLYNJSA-N 428.897 4.580 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1 222547106 SHBBSBYMTFPFJO-CPJSRVTESA-N 438.612 4.912 0 40 IJAB Cc1ccc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223095808 LHHSKHPPOXYPEX-FQEVSTJZSA-N 426.626 4.603 0 40 IJAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223173107 OVPZAETXJVIWIR-IBGZPJMESA-N 448.588 4.633 0 40 IJAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223507310 QMVMLUKLPYYKSX-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc2ccccc2c1)S(C)(=O)=O 223599774 UAYSTJBNKFFIEG-UHFFFAOYSA-N 430.957 4.987 0 40 IJAB CSc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)c1 224193657 LMDRZRYZFUAZDA-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB C[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(F)cc1 224273784 IFMGJZZPQIQKKL-OAHLLOKOSA-N 446.931 4.795 0 40 IJAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846023 IYNNUXRAGQONIL-SANMLTNESA-N 446.566 4.841 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225014421 ADSRHSLYBVTPBQ-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CCOC(=O)c1cc(NC(=S)NCCSCc2ccccc2F)ccc1Cl 225413753 QQMBNKAEKDEVAB-UHFFFAOYSA-N 426.966 4.876 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225548452 XSHVISFZZRQOKE-RUZDIDTESA-N 446.616 4.614 0 40 IJAB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1 225695801 ATULETHYHYZFEB-UHFFFAOYSA-N 432.605 4.884 0 40 IJAB COc1ccc(C(=O)SC2=NN=C(COc3cc(C)ccc3C(C)C)OC2)cc1OC 226820580 YVFVHOQZOLHVDJ-UHFFFAOYSA-N 442.537 4.830 0 40 IJAB CCOc1ccccc1C(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(N)=O)CC1 257217564 CZMVGIJJQFHSQY-UHFFFAOYSA-N 442.559 4.703 0 40 IJAB Cc1noc(C)c1C(=O)N1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12 257300081 RSUDKXATOXOTAA-SPEDKVCISA-N 449.473 4.715 0 40 IJAB CCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1NC(=O)c1ccc(Cl)cc1 408553928 ADFIOGLMBLKBQZ-UHFFFAOYSA-N 436.961 4.602 0 40 IJAB CC(C)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 408614133 YRUODWYQUSOBSZ-UHFFFAOYSA-N 429.369 4.517 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]12 408680781 GOVWIHZGJGPGRB-DJKXOVBDSA-N 443.330 4.748 0 40 IJAB COc1ccc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc1Br 408807563 DCVVADPCHMEQDE-UHFFFAOYSA-N 434.335 4.538 0 40 IJAB O=C(N[C@H]1CCCN(c2cccc(F)c2)C1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 604826154 YZMUFZUVUCYTQJ-UNMCSNQZSA-N 449.530 4.781 0 40 IJAB Cc1cncc(CN2CCC(N3C(=O)NCCc4ccccc4[C@@H]3c3ccccc3)CC2)c1 1615530235 TZRZHJPGOJBWRR-MHZLTWQESA-N 440.591 4.712 0 40 IJAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCC1)OCc1ccccc1 705983 ZGXYTHWFZIANES-XMMPIXPASA-N 433.552 4.844 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(Cl)c2)o1 1378420 KWIBKZATHXIJFB-LJQANCHMSA-N 444.944 4.540 0 40 IJAB Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc4ccccc4c3)n[nH]2)c(S)cc1Cl 1642335 FVYYYOQJBIBEHF-UHFFFAOYSA-N 445.957 4.753 0 40 IJAB O=C1N(CCc2ccccc2)c2ccc(Br)cc2[C@]1(O)c1c[nH]c2ccccc12 2463874 SNNDYSAHQYKZHF-DEOSSOPVSA-N 447.332 4.756 0 40 IJAB CCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1OC)Nc1ccccc1-2 2742070 BUBIDQVHEIDPBH-HXUWFJFHSA-N 440.525 4.570 0 40 IJAB O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 3304354 YXWFPBWAZYOZHU-UHFFFAOYSA-N 447.607 4.689 0 40 IJAB aggregator CC(C)CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 3318962 CUVBTWIGLBUSKK-UHFFFAOYSA-N 449.498 4.659 0 40 IJAB CCc1ccc2nc(O)c(CN(CCN(CC)CC)C(=O)NC3CCCCC3)cc2c1 8772698 CWZHTOZIXFJCPJ-UHFFFAOYSA-N 426.605 4.689 0 40 IJAB Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 8782374 OTYHLKCGDMBNII-LJQANCHMSA-N 427.504 4.547 0 40 IJAB COc1ccccc1C(=O)C[C@@]1(O)C(=O)N(Cc2ccc(C)cc2)c2ccc(Cl)cc21 8922716 JQWXHCLLUMWCFN-VWLOTQADSA-N 435.907 4.664 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCC[C@H]2CCCC[C@@H]21 8922998 DUVBTSXVCLWYQJ-IRLDBZIGSA-N 447.608 4.662 0 40 IJAB CC[C@@H](C)N1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8952038 LYCAFHNRNMDXRL-DZQNVJDRSA-N 435.955 4.651 0 40 IJAB biogenic CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc21 9167730 JMDZHSWPVCBCTP-UHFFFAOYSA-N 430.570 4.772 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccn2)N1Cc1ccccc1 9309677 BVQYHFKCTFIUHK-FQEVSTJZSA-N 447.288 4.696 0 40 IJAB CC(C)CC(=O)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1 9409992 BJTZIHVILZJQAB-OAHLLOKOSA-N 444.380 4.815 0 40 IJAB CC(=O)Oc1ccc(Cl)cc1C1=NN(C(C)=O)[C@@H](c2ccc(Br)cc2)C1 9461212 MBNAVTWMAPUPHJ-GOSISDBHSA-N 435.705 4.725 0 40 IJAB Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc2c1 9604141 KFVZJWFOTBRRBR-UHFFFAOYSA-N 438.416 4.946 0 40 IJAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9712253 VFTJFSKMXBCRPQ-HNNXBMFYSA-N 437.550 4.695 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1c(-c2ccccc2)nc2sccn12 9741070 ZWYDWKZHTMNIOB-UHFFFAOYSA-N 428.311 4.843 0 40 IJAB O=C(CCn1cnc2sccc2c1=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 12255436 MLQHZUOCHLCOQO-UHFFFAOYSA-N 448.529 4.889 0 40 IJAB O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1c[nH]nc1-c1ccc(F)cc1 12549778 DMIIVRFNWGTOSK-UHFFFAOYSA-N 444.841 4.805 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 12589666 PUVMVHFQGPADCF-UHFFFAOYSA-N 442.544 4.545 0 40 IJAB Cc1sc(NC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)nc1-c1ccc(F)c(F)c1 12760234 LZXBVWKDOYZJJP-GFCCVEGCSA-N 443.475 4.539 0 40 IJAB Cc1noc(CSc2nc3ccccc3c(=O)n2CCc2ccc(Cl)cc2Cl)n1 12819967 SHVLPDBKRHOVGC-UHFFFAOYSA-N 447.347 4.930 0 40 IJAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCC[C@H]1C(=O)Nc2ccccc21 12852417 ZRRYBCRFMGEGTQ-RFAWQRTRSA-N 448.526 4.795 0 40 IJAB COc1cccc(-c2nc(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)cs2)c1 13734031 CWXGSEHVBJFXGD-UHFFFAOYSA-N 425.941 4.855 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c1 14269171 APHHMTDIMAKRPQ-UHFFFAOYSA-N 444.512 4.904 0 40 IJAB CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)s1 17094937 ITZYXHBHKCGWKW-CFGMGRTJSA-N 426.538 4.809 0 40 IJAB CNc1cc([C@H]2CCCN(C(=O)c3ccc4oc(C)cc4c3)C2)nc(-c2cccnc2)n1 19126377 PBQFSBKGIYFTKM-IBGZPJMESA-N 427.508 4.655 0 40 IJAB COc1ccc2c(c1)OC1(CCN(C(=O)c3cc4cc(C)ccc4nc3C)CC1)CC2=O 19221140 MMYBWIXZKKEKAX-UHFFFAOYSA-N 430.504 4.500 0 40 IJAB Cc1nc2c(C)cccn2c1C(=O)N1CC[C@H](c2cc(COc3ccccc3Cl)[nH]n2)C1 19704298 BPEQUMFILFCRAG-KRWDZBQOSA-N 449.942 4.536 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2Cl)cc1 20107785 CFTUDFBHMASQQA-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccccc3Br)o2)c1 20197020 ZRPYNVCDWAKSJO-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1Cl 20719563 BJIHKOOOSACTBT-IBGZPJMESA-N 445.306 4.683 0 40 IJAB Cc1cccc2sc(NC(=O)Cc3cc(O)nc(SCc4ccccc4F)n3)nc12 23138440 WGNSQDCXYITOGE-UHFFFAOYSA-N 440.525 4.713 0 40 IJAB Cc1noc(C)c1CC(=O)Oc1ccc(-c2ccc(I)cc2)cc1 23269488 GWXBBQOVJANGSX-UHFFFAOYSA-N 433.245 4.711 0 40 IJAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 23504916 CXVRIESRDYEUOY-LBPRGKRZSA-N 445.516 4.684 0 40 IJAB Cc1sc(NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)nc1-c1ccc(F)cc1 24764356 QLPRFNGULLMSOU-GOSISDBHSA-N 425.485 4.627 0 40 IJAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 27755617 RZPSHPQYMZMWHA-GFCCVEGCSA-N 444.361 4.631 0 40 IJAB Cc1sc2[nH]c(CS[C@H](C)C(=O)N(C)Cc3ccc([C@@H]4C[C@H]4C)o3)nc(=O)c2c1C 29884906 NWXZEAOFKIRIOY-DJSGYFEHSA-N 445.610 4.598 0 40 IJAB COc1ccc2nc(SCC(=O)N3N=C(c4ccco4)C[C@H]3c3cccs3)[nH]c2c1 32668356 BKVJCLNORVFXTR-KRWDZBQOSA-N 438.534 4.696 0 40 IJAB COc1ccc(NC(=O)CSc2nccnc2N2CCC(Cc3ccccc3)CC2)cc1 33170153 VNTKPBNZCQEIBR-UHFFFAOYSA-N 448.592 4.675 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5C[C@@H](C)C[C@H](C)C5)C4=O)cc3)sc2c1 33719430 LIRLVWHOPDYVRL-FIKGOQFSSA-N 433.577 4.882 0 40 IJAB COc1ccc(-c2nnc3sc(NC(=O)C(c4ccccc4)c4ccccc4)nn23)cc1 41076462 AMHKAJRSBLXSJP-UHFFFAOYSA-N 441.516 4.632 0 40 IJAB CCCN(Cc1cc(=O)[nH]c2c(OC)cccc12)C(=O)Nc1ccccc1C(F)(F)F 41089908 FBWILRFDVPLYMK-UHFFFAOYSA-N 433.430 5.000 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 46079023 DIXVBWBLQNQTJD-UHFFFAOYSA-N 431.467 4.629 0 40 IJAB Cc1ccc2c(c1)N(C(=O)Cn1cccc1-c1nc(-c3cccc(Cl)c3)no1)CCO2 57487254 AIWZEIKXILBNQR-UHFFFAOYSA-N 434.883 4.593 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCCc1ccc(Cl)cc1 57487336 MSYPGRZHBAIYBM-UHFFFAOYSA-N 441.318 4.871 0 40 IJAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC(C)=O 59418207 QCXHUMAGTOHROA-LICLKQGHSA-N 433.869 4.523 0 40 IJAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1Cl)c1ccccc1 59502231 XJRQQXJSPAOAIP-UHFFFAOYSA-N 425.271 4.894 0 40 IJAB CCN(C(=O)c1ccc(F)cc1I)[C@@H](C)Cc1ccc(OC)cc1 78720295 XSKNFWYTEQOJPS-ZDUSSCGKSA-N 441.284 4.532 0 40 IJAB COc1cc(C(C)=O)ccc1OCC(=O)NCc1sc(-c2ccccc2Cl)nc1C 90593126 RPQMAULRAZCHTD-UHFFFAOYSA-N 444.940 4.678 0 40 IJAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(CCc5ccccc54)[C@H]3[C@H]3C=C[C@H]31)C2 101050581 ATEQWOWTNPGFGE-FGHGCJKFSA-N 441.575 4.510 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N(C)[C@H](C)c3ccccc3)ccc2Cl)C1 106543174 KHKIMAMHXXRYJP-DLBZAZTESA-N 434.989 4.594 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 220666328 OEURYSRPKKFRNB-SFHVURJKSA-N 445.368 4.575 0 40 IJAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222551320 JRWHOHWRHHGRLO-MHZLTWQESA-N 442.603 4.950 0 40 IJAB COc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](C)C(=O)NC(C)(C)C)c1 223057674 KKRIPXIEMWXQMI-IBGZPJMESA-N 440.584 4.529 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 223190191 JHQZRROPSRAGNY-LJQANCHMSA-N 430.976 4.669 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1C 223438216 QEEKTMNLGCVZKT-HXUWFJFHSA-N 428.598 4.586 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223684052 VMKFYRRRPRADBX-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 223891030 BUHIGWBPCZDHLV-ZEQRLZLVSA-N 443.576 4.768 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 224112916 QDKICRGCYZEDON-QFIPXVFZSA-N 428.960 4.585 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2Cl)cc1 224229744 ALHBPZNDAXOFCM-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccccc1 224427572 SIODIEGISMNVLU-XMMPIXPASA-N 436.577 4.697 0 40 IJAB CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224879412 XBVLKXMHYZLIQP-UHFFFAOYSA-N 439.158 4.980 0 40 IJAB O=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 225651930 FQPBAFRUYFQKFA-UHFFFAOYSA-N 441.906 4.968 0 40 IJAB COC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1 226306708 WQZMDMLRTTYCIH-UHFFFAOYSA-N 430.092 4.586 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n(C)n1 257314231 UVYKQKARRWTLDG-KRWDZBQOSA-N 426.948 4.796 0 40 IJAB O=C(NCC[C@@H]1CCCCN1C(=O)c1ccnc(Oc2cccc(F)c2)c1)c1ccccc1 257335278 YJLBUUVIOFPGFJ-QFIPXVFZSA-N 447.510 4.828 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260507517 MFFIZSJGNXRNKK-FOIQADDNSA-N 440.968 4.518 0 40 IJAB O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(F)cc1)N1CCCCCC1 409210136 DXSLXEQBEMZCNC-UHFFFAOYSA-N 438.572 4.686 0 40 IJAB Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)c12 643128834 MEZQOQMXMGXMEW-AWEZNQCLSA-N 435.528 4.590 0 40 IJAB c1ccc(COc2cccc(CN3CCOC[C@@H](Cc4cncc5ccccc45)C3)c2)nc1 1848352759 SSMDIGUUKVCBDN-QHCPKHFHSA-N 439.559 4.900 0 40 IJAB Cc1ccc(C(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)cc1 2037905456 KJGSMAPLKYBJMD-UHFFFAOYSA-N 434.580 4.699 0 40 IJAB COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)cc1OC 932969 RKMNDAWJVXOWIR-UHFFFAOYSA-N 440.521 4.606 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OC 2404367 OZVLFUBIKPRKRW-NRFANRHFSA-N 448.862 4.608 0 40 IJAB Cc1ccc(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1NC(=O)c1ccco1 2618250 YVAAFGQYZJVAPL-UHFFFAOYSA-N 443.455 4.792 0 40 IJAB CN(Cc1ccccc1)C(=O)CSc1nc(NCc2ccccc2)c2ccccc2n1 2933020 NECRVJDNGKKFTD-UHFFFAOYSA-N 428.561 4.993 0 40 IJAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(/C=C/c3ccc(Cl)cc3)c(=O)n1C2 5398348 UXJWNNAHPGEQAO-ZORGVRQLSA-N 430.935 4.932 0 40 IJAB biogenic,in-vitro CC(C)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O 6190533 OHZYPICQAMMQDM-UHFFFAOYSA-N 435.471 4.802 0 40 IJAB Cc1ccc(C2=NN(C(=O)CNc3ccc(Br)cc3)[C@H](c3ccco3)C2)o1 8706057 QEWITMMWHAPAQW-KRWDZBQOSA-N 428.286 4.733 0 40 IJAB Cc1noc(C)c1S(=O)(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 8767151 NTEMYDQUJKSLSW-SFHVURJKSA-N 429.929 4.537 0 40 IJAB COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)o1 9416325 RQMZCYWOCQMKOJ-UHFFFAOYSA-N 431.473 4.539 0 40 IJAB CN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2ccc(Cl)cc2s1 9603876 CPTRXGPDIJOTFA-UHFFFAOYSA-N 444.807 4.982 0 40 IJAB Cc1ccc(-n2c(S[C@H](C)C(=O)N3CCc4ccccc43)nc3ccccc3c2=O)cc1 9684200 QEJLGRBYOYLOIX-GOSISDBHSA-N 441.556 4.764 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccnc1Sc1ccc(Cl)cc1 9697064 QJDYMWVNPNHRNY-UHFFFAOYSA-N 425.941 4.975 0 40 IJAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc(C2CC2)nn1-c1ccccc1 9725290 NBLXPYSGWBELAM-UHFFFAOYSA-N 438.535 4.987 0 40 IJAB Cc1cccc(C)c1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 10166179 ILLJKSLWNJBKBD-UHFFFAOYSA-N 447.482 4.743 0 40 IJAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186916 FSTKTULOODUYDO-UHFFFAOYSA-N 434.970 4.594 0 40 IJAB C[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(C)(=O)=O)cc1 10967564 VLSKJPDOYAQFET-KRWDZBQOSA-N 430.529 4.796 0 40 IJAB COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1 11693311 WGLCRZDXGUOSAD-UHFFFAOYSA-N 432.307 4.645 0 40 IJAB O=C(COc1ccc(Br)cc1)N1CCC(c2nc3ccccc3s2)CC1 11999839 FBSAFDDTWXATJZ-UHFFFAOYSA-N 431.355 4.844 0 40 IJAB CN(C)CCCN(C(=O)c1ccc(Br)cc1)c1nc2ccc(F)cc2s1 12140919 NYAUNDAWNMRGDF-UHFFFAOYSA-N 436.350 4.796 0 40 IJAB O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1 12324304 OEOFXWYVABCJCA-VWLOTQADSA-N 429.495 4.922 0 40 IJAB Cc1cc(C)c2nc(NC(=O)c3cc(S(=O)(=O)NC(C)C)ccc3Cl)sc2c1 12758373 JTFLPZMLKBBKSE-UHFFFAOYSA-N 437.974 4.506 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(CSCC(=O)NCc3ccc(F)cc3)[nH]c(=O)c12 12817506 YHRJVNFWDVXFQA-ZDUSSCGKSA-N 447.601 4.570 0 40 IJAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1csc(-c2ccsc2)n1 13164695 YPCJYLYKBLJMGB-UHFFFAOYSA-N 431.542 4.867 0 40 IJAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1 13496274 KORUVWUUVAQDGI-HSZRJFAPSA-N 433.918 4.662 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccc(C(C)C)cc2)cc1 13668236 CPDWPRXGBJJXMP-UHFFFAOYSA-N 436.577 4.977 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cc2ccccc2o1 15018972 KALZTMBTIABWNG-UHFFFAOYSA-N 443.326 4.722 0 40 IJAB O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccc(I)cc1 16545847 MXAQNJRVYANOGS-UHFFFAOYSA-N 432.286 4.571 0 40 IJAB Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)Nc3cnn(Cc4ccccc4F)c3)c12 17097973 MHUJZJGPIXHRJS-UHFFFAOYSA-N 432.503 4.834 0 40 IJAB CN1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2Cl)CC1 17099868 CPUTTYPFIBGJKT-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB O=Cc1cn(CC(=O)Nc2ccc(Br)cc2)c2ccc(Br)cc12 17099916 XLJKFUIGEAWSKS-UHFFFAOYSA-N 436.103 4.618 0 40 IJAB C[C@H](C(=O)N1CCC[C@H]1c1nc(O)c2c(n1)CN(CC1CCCCC1)CC2)c1ccccc1 19459248 CZQAOFSERGHJRE-CYFREDJKSA-N 448.611 4.588 0 40 IJAB CCCN1CCN(C(=O)c2csc(C)c2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O 19503127 HPUVDDNLUTWJAQ-QHCPKHFHSA-N 447.604 4.672 0 40 IJAB CCOC(=O)[C@@]1(Cc2cc(-c3ccc(F)cc3)no2)CCCN(C(=O)c2cccs2)C1 19529942 WVVVKCGYMCVQMS-HSZRJFAPSA-N 442.512 4.570 0 40 IJAB Cc1cc(-c2cncnc2)cc(C2CCN(C(=O)CCc3nc4ccccc4s3)CC2)n1 19692199 MSEVDRCJWPWQOA-UHFFFAOYSA-N 443.576 4.796 0 40 IJAB Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1C 20196876 WFBCDWVYSXAFEI-UHFFFAOYSA-N 432.343 4.771 0 40 IJAB O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2 20736247 CGLZMINHSFCUDK-DEOSSOPVSA-N 425.532 4.845 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22427944 STTATSMRBKZUJV-UHFFFAOYSA-N 440.590 4.941 0 40 IJAB CCn1c(=O)c(C)nc2cc(C(=O)N(Cc3cccs3)Cc3ccccc3OC)ccc21 25730993 JRDHWLKFTJERPD-UHFFFAOYSA-N 447.560 4.638 0 40 IJAB O=C1CCCCC[C@@H]1Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 28186706 NAMDINFSZIEAQM-IBGZPJMESA-N 430.476 4.981 0 40 IJAB Cc1cc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c2cnn(C(C)C)c2n1 29076820 PYWSDEZZOYWICE-UHFFFAOYSA-N 445.445 4.940 0 40 IJAB COc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OCC(C)C 32093398 HJJCJIIGDNYQIU-OAHLLOKOSA-N 441.919 4.791 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc(-c2ccc(Cl)cc2)o1 32716875 WQDZGJCBBCTDJL-UHFFFAOYSA-N 425.868 4.651 0 40 IJAB COc1ccc(N2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)c(OC)c1 35040619 FSGVFLIKWHINSL-CXUHLZMHSA-N 436.352 4.872 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCCOc2ccccc2)cc1 35253673 HCLOIXNJEWIDFF-QFIPXVFZSA-N 436.533 4.912 0 40 IJAB CC(C)(C)n1ncc(I)c1-c1cc(F)c(F)cc1Br 36377916 XVRPWYKJTPQBKF-UHFFFAOYSA-N 441.057 4.950 0 40 IJAB O=C([C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2)CC1 38836018 HZFKVNLRVRPBAJ-GOSISDBHSA-N 432.395 4.554 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1C 44902880 UXWWVZFRSZDZBV-QHCPKHFHSA-N 434.561 4.912 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(Cn2cnc(C(=O)Nc3ccccc3C)c2)cc1 49422224 HJRIXEITXCRLJL-UHFFFAOYSA-N 440.503 4.753 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)NCc1cccc(C(F)(F)F)c1 57486667 RLQSVTWHPFYMGX-UHFFFAOYSA-N 444.388 4.679 0 40 IJAB COc1cc(OC)cc(-n2c(SCc3ccc(F)cc3F)nc3ccccc3c2=O)c1 67258662 PBFZLMIUODOAKQ-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB C[C@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 95434543 YIJZRQQWWPXCNZ-UONOGXRCSA-N 435.977 4.839 0 40 IJAB COc1ccc(CN(C(=O)C2CCC(NC(=O)C3CCCC3)CC2)C(C)(C)C)c(OC)c1 97165005 WWCNTAOFMPDBII-UHFFFAOYSA-N 444.616 4.696 0 40 IJAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1 101020662 PRWRJGNDJHHWEO-VJTSUQJLSA-N 426.516 4.971 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115103 WYGMGTPJGPRSBF-RCRDTURJSA-N 449.780 4.937 0 40 IJAB Cc1ccc(-n2nc3c4cc(C(=O)NCc5ccccc5F)ccc4[nH]cc-3c2=O)cc1C 101282136 JNDLTGDYYUSFJL-UHFFFAOYSA-N 440.478 4.505 0 40 IJAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)Cc4ccccc4)cc3)C2=O)cc1 112289246 DCGDIESNJPWHSQ-JOCHJYFZSA-N 430.529 4.600 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccccc1 205618908 SDDJBQCZBJDKAG-RCCKNPSSSA-N 427.456 4.957 0 40 IJAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 219300458 UNDXHIGGRYTVMA-AWEZNQCLSA-N 444.329 4.706 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222744850 JYGAELMEZNUPRQ-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 223197363 MDCILSNGOGYHCL-RUZDIDTESA-N 432.539 4.882 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 223221253 FLTBTZWSTBGUNK-NRFANRHFSA-N 430.976 4.749 0 40 IJAB Cc1ccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 223519264 GWSWSKYIRNPEBM-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223726819 KHJXUUFLBWNZFX-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB COc1ccccc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 223800807 OACZYWMFQLYFKQ-UHFFFAOYSA-N 446.613 4.530 0 40 IJAB CCSc1ccccc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1 224414928 YHGSLZSCBWEUME-UHFFFAOYSA-N 440.590 4.872 0 40 IJAB O=C(NCCSCc1cccc(Cl)c1)c1cccc(I)c1 224961038 HSTWELCXCZLOFZ-UHFFFAOYSA-N 431.726 4.608 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 225223408 HLZARAGWQTVRAQ-OAQYLSRUSA-N 430.976 4.669 0 40 IJAB CCOC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)c1C 225683468 WKPGTPWLHCTGFF-LJQANCHMSA-N 428.554 4.769 0 40 IJAB Cn1ccc2cc([C@@H](O)CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 252484944 GKWRBYVELXUWGB-KRWDZBQOSA-N 430.348 4.679 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257269127 MORQEUSLXAZBAQ-LJQANCHMSA-N 448.954 4.983 0 40 IJAB Cc1cccc(Nc2cncc(C3CCN(Cc4cn(C)c5ccc(F)cc45)CC3)n2)n1 257296566 RDIZPZFACCVAGY-UHFFFAOYSA-N 430.531 4.934 0 40 IJAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(C)cc2OCC(=O)O)C1 257313526 UTACEQITIMCDGF-QZNHQXDQSA-N 431.916 4.599 0 40 IJAB COc1ccccc1[C@@H]1CN(C(=O)C2(c3ccccc3)CCCC2)C[C@]12CCCCC(=O)N2 257334864 YHRULGICLQIZHK-NEKDWFFYSA-N 446.591 4.562 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 408681860 USGSCPVJOIWAJL-INIZCTEOSA-N 444.940 4.855 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1C 408712978 DXQPVYUYHFOZRR-UHFFFAOYSA-N 444.578 4.645 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(F)c(Cl)c2)cc1 409329343 DZRCPHMPRJXUHQ-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB O=C(COc1cccc(Cl)c1)N1CCC[C@]2(CCCN2Cc2cccc(F)c2)CC1 585099960 BIEYKFDKWZZFBW-DEOSSOPVSA-N 430.951 4.905 0 40 IJAB COc1c(F)cccc1S(=O)(=O)N1CCC[C@]1(C)Cc1ccc(F)c(C(F)(F)F)c1 1665620087 HLLCIUPTDUMEML-LJQANCHMSA-N 449.441 4.778 0 40 IJAB C[C@@H]1CCCN(C(=O)c2ccc3c(=S)n4nc(S)n(Cc5ccccc5)c4nc3c2)C1 1775969015 SKBVBUWMCSXRPB-OAHLLOKOSA-N 449.605 4.623 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1C(F)(F)F 886896 JNQUKQCIGZIKGU-UHFFFAOYSA-N 439.484 4.613 0 40 IJAB O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1cccc(I)c1 904108 ZBBLFDCKZCPZBP-UHFFFAOYSA-N 426.563 4.611 0 40 IJAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5cccnc5)n4)ccc32)c1 1354528 BPDDPUWQGZVUDS-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB Cc1sc2nc(C3CC3)nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2c1C 1377182 FIZDFPKSKINQET-UHFFFAOYSA-N 426.973 4.801 0 40 IJAB Nn1c(Cc2cccc3ccccc23)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 2657239 ZINQTRQEAYNVDI-UHFFFAOYSA-N 448.939 4.732 0 40 IJAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2C1 3263646 JTGVQSBTNRXGEY-LBPRGKRZSA-N 444.318 4.857 0 40 IJAB CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCc3cc(=O)n4ccsc4n3)c2C1 3542785 LGLCVVHNDDRCSE-HNNXBMFYSA-N 447.560 4.812 0 40 IJAB O=C(O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1Cl 9142203 KYZVSICPWFJHED-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cccc3ncccc23)[C@H]1c1ccc(OC)cc1 9223960 HGCNBXRSIAUMIV-PXDATVDWSA-N 431.536 4.962 0 40 IJAB Cc1ccc(CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)cc1 9405272 PXWYYLYSUCVUFK-UHFFFAOYSA-N 427.533 4.511 0 40 IJAB CN(Cc1ccccc1N1CCCC1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 9642250 NJHYTPROPNYTKG-UHFFFAOYSA-N 437.547 4.807 0 40 IJAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(N3CCCCCC3)cc2)c1 9847667 ZWKKYXNFQSSYHK-UHFFFAOYSA-N 435.597 4.995 0 40 IJAB Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)oc2cc1C 10003777 JSIPRKOWQBMJTM-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB CCOCCCN1COc2ccc3c(=O)c(Oc4ccccc4OCC)coc3c2C1 12442684 JFEGEQIOGRGDHZ-UHFFFAOYSA-N 425.481 4.563 0 40 IJAB biogenic O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(Br)cc1Cl 12978942 WXNLBBZGMOGALO-UHFFFAOYSA-N 425.735 4.570 0 40 IJAB NC(=O)N[C@H](CC(=O)N[C@H]1CCSc2ccccc21)c1cccc(Oc2ccccc2)c1 13096904 COSRVEYEUMZMAU-FCHUYYIVSA-N 447.560 4.932 0 40 IJAB CN(C(=O)CSc1ncnc2ccccc12)[C@@]1(c2ccccc2Cl)CCCCC1=O 13128612 UELHLXFRKBHBIF-HSZRJFAPSA-N 439.968 4.872 0 40 IJAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccccc1F 13955800 OWANTHZPBADLJL-UHFFFAOYSA-N 440.544 4.626 0 40 IJAB COc1ccc(-c2nn(CN3C[C@H](C)O[C@H](C)C3)c(=S)n2C2CCCCC2)cc1OC 14242256 KHTRIMRYJIGPBW-CALCHBBNSA-N 446.617 4.670 0 40 IJAB Cc1nc2ccccc2c(C)c1CC(=O)Nc1cc2c(cc1Br)OCCO2 16008798 ZVHJNAZXHBGPAR-UHFFFAOYSA-N 427.298 4.567 0 40 IJAB CCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1 16732920 IUODFQBAJATPFX-XLNRJJMWSA-N 449.576 4.724 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cc1csc(NC(=O)c2ccc(Cl)cc2)n1 16959586 LHMOXXJDSRDCAD-UHFFFAOYSA-N 436.320 4.892 0 40 IJAB Cc1ccc(N2CCN(C[C@@H](O)COc3cc4ccccc4c4c3CCCC4)CC2)cc1C 17064241 OINLUSFSXHYEKA-RUZDIDTESA-N 444.619 4.897 0 40 IJAB O=C(Cc1ccc(Cl)cc1)N1CCC(c2nc(NC3CC3)ncc2-c2ccncc2)CC1 19333197 INRICHZPCJOOEV-UHFFFAOYSA-N 447.970 4.715 0 40 IJAB Cc1nn(C[C@@H](C)C(=O)N[C@@H](CCc2ccccc2)c2ccc3c(c2)OCCO3)c(C)c1C 19556878 DADDDBWHFZTTAZ-KOSHJBKYSA-N 447.579 4.706 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CC2CCCC2)CC1 19700181 NRXSPVGUIBHWSN-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB Cc1ncc(CN2CCCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)s1 19741130 HMZVQJCKLDSWPQ-QFIPXVFZSA-N 447.608 4.757 0 40 IJAB Cc1ccc(CN2CCC[C@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1C 19755002 UCZBLPDOMDOIEV-DEOSSOPVSA-N 432.543 4.808 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)c2ccoc2C)c1 20007444 VRYAYTKXLNAETR-UHFFFAOYSA-N 442.537 4.972 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(C)cc1 20040117 GLCMVKURDWDDIP-QHCPKHFHSA-N 440.540 4.597 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1-c1ccc(CO)o1 20151683 YFSMMXOZQOAMOL-UHFFFAOYSA-N 438.549 4.872 0 40 IJAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1N1CCN(c2cc(C)ccc2C)CC1 20191258 HIUMUKPDKVGIJM-UHFFFAOYSA-N 426.568 4.606 0 40 IJAB C[C@H](Nc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12)c1ccccn1 24001795 CSJNEDMUZWUSMS-HNNXBMFYSA-N 437.594 4.820 0 40 IJAB O=C(NCc1nc(-c2cccs2)no1)c1cc(Cl)ccc1OCc1ccccc1 24577356 QTLLRIXUBRCCGI-UHFFFAOYSA-N 425.897 4.961 0 40 IJAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2-c2ccccc2)CC1 24611274 HGPPVOTUNZDVPQ-UHFFFAOYSA-N 448.588 4.843 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1cccc(NC(=O)[C@H]2CCCO2)c1 24830261 UTEUWJANSDGRJA-OAQYLSRUSA-N 433.533 4.669 0 40 IJAB CC(=O)Nc1ccc(/C=C/C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)cc1 24926623 DLORJMOKXISNIS-JXMROGBWSA-N 429.307 4.849 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)N1CCCCC1 26116272 NIBRWMZENGKRFT-UHFFFAOYSA-N 442.965 4.628 0 40 IJAB COc1ccc(-c2nsc(NC(=O)COc3cc(C)ccc3C(C)C)n2)cc1OC 27793643 RAKRDCGLYQDKDD-UHFFFAOYSA-N 427.526 4.672 0 40 IJAB CCCCSc1cc2c(cc1NC(=O)c1ccc(Br)cc1)n(C)c(=O)n2C 28049251 RCKNKJSNCJHWQU-UHFFFAOYSA-N 448.386 4.784 0 40 IJAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)N[C@H](CN(C)C)c3ccccc3)cc2)o1 29954233 WOXPZSNBSXTHBH-HSZRJFAPSA-N 426.520 4.745 0 40 IJAB Cc1ccc(Sc2ccc(CN(C(=O)c3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)cc1 32593339 XEZIJLPAAYVRJI-LJQANCHMSA-N 441.574 4.569 0 40 IJAB O=C(CSc1nnc(-c2cccs2)o1)N1N=C(c2ccco2)C[C@H]1c1cccs1 32672097 HOKCJZQCEZVDOQ-ZDUSSCGKSA-N 442.547 4.923 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C)cc2)sc2c1CC[C@@H](C)C2 32744887 DVPTYFOCWZISNE-CABCVRRESA-N 429.538 4.542 0 40 IJAB CCOc1ccc(NC(=O)COc2cccc(-c3noc(-c4cccc(F)c4)n3)c2)cc1 33327347 CBHUDTYIEBWSQI-UHFFFAOYSA-N 433.439 4.959 0 40 IJAB CC(C)(C)NC(=O)CSc1nnc2n(Cc3c(F)cccc3Cl)c3ccccc3n12 35315102 JSXBPKOEQCSTLW-UHFFFAOYSA-N 445.951 4.532 0 40 IJAB COc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3C)cs2)cc1OC 36392931 REBWYVDSIUAJBU-UHFFFAOYSA-N 444.607 4.900 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1c2ccnn2[C@H](C(F)(F)F)C[C@H]1C1CC1 36613809 SBYXPHWQQAFCJT-ZFWWWQNUSA-N 434.245 4.888 0 40 IJAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)N(C)[C@@H](C)c2cc3ccccc3o2)cc1 40103869 QQFBFGPQXFIQAB-INIZCTEOSA-N 429.542 4.687 0 40 IJAB Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@H]4CC(=O)N(C5CCCCC5)C4)cc3)n2)cc1 46018751 WOOSZEJIWBXOLF-FQEVSTJZSA-N 444.535 4.832 0 40 IJAB COc1ccc(-c2nc(CC(=O)Nc3nc(-c4ccncc4)cs3)cs2)cc1OC 49544983 HMJBEKVUAFBJOD-UHFFFAOYSA-N 438.534 4.527 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@@H]2CCCN(CC(=O)NCc3ccccn3)C2)n1 72353966 WCSYUEAXCCPDKD-JOCHJYFZSA-N 448.998 4.525 0 40 IJAB Cc1cc(Cc2ccc(C(F)(F)F)cc2)cc([C@@H]2CCN(C(=O)c3cnn(C)c3C)C2)n1 72374775 WZSZTVSNWYSAIG-LJQANCHMSA-N 442.485 4.671 0 40 IJAB CCN1C/C(=C/c2cc(Cl)c(OC)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1 97993223 YSKNGJDNYKFJAD-DHDCSXOGSA-N 438.911 4.980 0 40 IJAB OC1(c2cccnc2)[C@@H]2CCC[C@@H]1CN(Cc1cccc(OCc3ccc(F)cc3)c1)C2 100148660 GKKLVCFSCMQNMX-DNQXCXABSA-N 432.539 4.919 0 40 IJAB O=C(Nc1cc2c(cc1Br)OCCO2)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102840295 TYHQBGOLHOXHRX-TYGXQLQZSA-N 426.738 4.737 0 40 IJAB O=C1S/C(=C\c2ccccc2I)C(=O)N1Cc1ccccc1F 106695746 ODLWZEYPRNDEOS-DHDCSXOGSA-N 439.249 4.667 0 40 IJAB COc1ccc(N2C(=O)/C(=C\N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3ccccc3C2=O)cc1OC 107450758 PFICFAAZPDMSQY-RYMTWACNSA-N 446.547 4.646 0 40 IJAB C[C@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222978947 AWAPIFSUKPMHSV-KRWDZBQOSA-N 449.016 4.642 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 223136548 INFQYBXGNPPPDG-OALUTQOASA-N 430.589 4.699 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223169953 LYLWORYSHYCALT-OAQYLSRUSA-N 430.589 4.781 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 223178059 UWRGDEHFLZDNDY-AREMUKBSSA-N 428.576 4.622 0 40 IJAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)o2)cc1Cl 223634035 BMQDWNNYNZBQRQ-LEWJYISDSA-N 427.957 4.658 0 40 IJAB Cc1ccc(OCCNC(=O)COc2ccc(Cl)cc2Br)cc1Cl 224154716 AJOBWQMWVQAITQ-UHFFFAOYSA-N 433.129 4.638 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 224591427 SREDUBYVINPCKV-SJORKVTESA-N 432.368 4.788 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 224673301 JRIIERQZGVSQFJ-SFHVURJKSA-N 428.573 4.535 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 224764950 URNJJORNTOWZQV-LJQANCHMSA-N 430.976 4.751 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 225134802 PDHRLNZCBOAVLI-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 225155433 JBQYSRDIUCBHNW-JOCHJYFZSA-N 430.976 4.669 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 225159122 INNRMTSNLYKFAZ-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)ccc1Cl 225569052 CIPVSHGJTGDKPC-INIZCTEOSA-N 437.367 4.623 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](CC(C)C)c2ccccc2)cc1 225782546 RIAWKSMSUMPIOE-QHKNXTSZSA-N 432.520 4.963 0 40 IJAB COc1ccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)cc1 257281054 ONKSWMLCEYMOMX-LJQANCHMSA-N 445.519 4.543 0 40 IJAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3cccc(-c4cncnc4)n3)CC2)n1 257281135 ONTTXBBCXNWIJK-UHFFFAOYSA-N 449.558 4.853 0 40 IJAB O=C(c1cccnc1-c1cncs1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257327683 XCGNUUBQOZLBGA-KRWDZBQOSA-N 448.523 4.943 0 40 IJAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccc(Br)cc1 409164602 KWSUKNWOADCXPT-CZUORRHYSA-N 437.407 4.515 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(C)C)cc3)C2=O)cc1 409179239 ODRFDKCFNGUDRA-BKUYFWCQSA-N 438.549 4.959 0 40 IJAB Cc1cc(CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)no1 1615131753 ZAPCWHKZYGQXOH-QGZVFWFLSA-N 447.358 4.791 0 40 IJAB COC(=O)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@H](C)Nc3nc4ccccc4n32)cc1 1078335 XWJKIFFAXWAYSB-PBNUPURSSA-N 425.488 4.725 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1647191 VAQACFCOJXBJFH-UHFFFAOYSA-N 440.179 4.811 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)c1 2444422 YQVDIYAPSRDOLY-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB COc1ccc(OC)c([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2cccs2)c1 2707413 BUSVAYFGAINJGG-GOTSBHOMSA-N 444.516 4.917 0 40 IJAB Cc1ccc(C)c(-n2c(S[C@@H]3CCOC3=O)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 3505127 PYDMFPVHDFNMSJ-SUMWQHHRSA-N 440.590 4.596 0 40 IJAB O=C(Nc1cccc2ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 3549108 QXKGWBFLHVXFJY-UHFFFAOYSA-N 428.941 4.920 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1OC 6286318 PWQRAEXKYCDARH-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2cn(C)c3cc(N4CCCC[C@H]4C)c(F)cc3c2=O)c1 8596881 RJCVHJZJWXLWES-QGZVFWFLSA-N 442.556 4.506 0 40 IJAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccccc2)n(C)n1 8635877 CXNNVPIPIBQKJR-DWLFOUALSA-N 446.551 4.522 0 40 IJAB biogenic,in-vitro CC(C)Cn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccccc1F 8651278 YOKLTCCUMDRPOZ-UHFFFAOYSA-N 425.533 4.566 0 40 IJAB CC[C@H](OC(=O)[C@H]1CC(=O)N(c2nc(-c3ccc(C)cc3)cs2)C1)C(=O)c1ccccc1 8715705 POLRJXGVHCQEFB-FPOVZHCZSA-N 448.544 4.676 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1OCCC 8867953 RGMUCYBKOYCLAC-HNNXBMFYSA-N 443.475 4.859 0 40 IJAB CC(C)=CCOc1ccc2c(C)c(CCC(=O)NC[C@@H](O)c3ccccc3)c(=O)oc2c1C 8877153 WZABNXQMTQMZST-HSZRJFAPSA-N 449.547 4.537 0 40 IJAB biogenic C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)NCc1ccccc1 8965898 XTFIMJHDXLICIB-GOSISDBHSA-N 446.551 4.794 0 40 IJAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccc(Cl)cc1 9123800 RNIXJJIPQFCPIH-LJQANCHMSA-N 428.883 4.866 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc3c(Cl)cc(Cl)cn23)c1C 9218793 MYSWCEDYHNJRAW-SNVBAGLBSA-N 441.340 4.521 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3C)CC2=O)cc1 9234552 HRKJYLAAXTYNGJ-IBGZPJMESA-N 427.504 4.547 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1C 9856108 IVCYHWRPWWLXHJ-UHFFFAOYSA-N 440.499 4.578 0 40 IJAB O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccccc1F 9858810 VNJQVRPWODXDTD-UHFFFAOYSA-N 449.507 4.605 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1C 9971132 IKUGUJOGSMALQQ-UHFFFAOYSA-N 435.534 4.532 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 10041741 SDMLUOBBEHNRJC-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccn2)N(CCc2c[nH]c4ccccc24)C3=O)cc1 12323746 LRCCZZCKSMESOW-AREMUKBSSA-N 449.514 4.750 0 40 IJAB CCOc1cc(C(=O)Nc2nc3ccc(C(=O)OC)cc3s2)cc(OCC)c1OCC 12378189 BSEHJUJTBHGUCY-UHFFFAOYSA-N 444.509 4.531 0 40 IJAB Cc1c(S(=O)(=O)c2ccccc2)c(NC(=O)c2ccc(Cl)nc2)n(C(C)C)c1C 12389809 QUVPTZGLGFAJMY-UHFFFAOYSA-N 431.945 4.819 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccnc1 12546113 ZKSGYPUUIICFCE-UHFFFAOYSA-N 444.560 4.636 0 40 IJAB COc1cccc(-n2cnnc2S[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c1 12554092 GNMPLHSFKJSBDZ-GOSISDBHSA-N 444.560 4.662 0 40 IJAB O=C(C[C@H](C(=O)O)c1ccc(F)cc1)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 12817525 BTVHOOKJPMFSAB-IBGZPJMESA-N 440.858 4.928 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc1 13009821 ADDZLJKBMLNWGX-UHFFFAOYSA-N 428.496 4.674 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCc2ccccc21 13648912 WGGLLBWRNIVAFM-UHFFFAOYSA-N 440.952 4.515 0 40 IJAB O=C(Cc1csc(SCC(=O)c2cccs2)n1)NCCc1c[nH]c2ccccc12 13654146 VYUBSNBWGNYUDD-UHFFFAOYSA-N 441.603 4.562 0 40 IJAB COc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl 13668635 KCQTZAPOEHSTRR-UHFFFAOYSA-N 435.904 4.545 0 40 IJAB COc1ccc(N2CN=C(c3ccccc3)N=C2SCC(=O)Nc2cccc(F)c2)cc1 15860620 MOFYWVYIXQLFBU-UHFFFAOYSA-N 448.523 4.787 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Br)c2)cc1Cl 16692372 YAQWDEKDDWBFRQ-UHFFFAOYSA-N 443.750 4.637 0 40 IJAB CCOc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 16742244 YCZYNHHJSSXHMW-HSZRJFAPSA-N 445.446 4.782 0 40 IJAB Cc1nnc2sc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)nn12 17095654 GMELBBWGNYCLHO-UHFFFAOYSA-N 427.917 4.611 0 40 IJAB NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 17101125 UZAVOWXBMVVGKS-XBXARRHUSA-N 437.304 4.553 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3ccncc3)cc2N1 19083310 FEJFGHOPTBCBPF-OKZBNKHCSA-N 435.494 4.979 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)cc1 19564129 UMFKGVBTKFDWBK-INIZCTEOSA-N 433.430 4.716 0 40 IJAB Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1 19639240 JVCOLLWTARTTBW-NSHDSACASA-N 443.832 4.522 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCCN(C(=O)C5CCCCC5)C4)ccc23)n1 19742900 IZDFHFWFEOMNTD-LJQANCHMSA-N 432.572 4.560 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Cl)c2)n2c1nc1ccccc12 20675750 XSDHGWQQPZWKMZ-NHCUHLMSSA-N 439.943 4.995 0 40 IJAB Cc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 28493458 WAPVKJHOTGXWKG-UHFFFAOYSA-N 438.477 4.956 0 40 IJAB CC(=O)N(c1ccccc1)c1nc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cs1 28923168 YXPHZKABIHFNDI-GCJKJVERSA-N 448.548 4.573 0 40 IJAB O=C(CN1CCC([C@@H](O)c2ccccc2)CC1)N[C@H](Cc1ccccc1)c1ccccc1 29477719 COWLSYOSDAFARZ-IAPPQJPRSA-N 428.576 4.532 0 40 IJAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1 31632188 MDBRGTDDAWXHMI-RUZDIDTESA-N 443.528 4.592 0 40 IJAB Cc1cc(I)cnc1NC(=O)c1cccc(OCc2ccccc2)c1 32125175 XGQPTHCYWKJBQV-UHFFFAOYSA-N 444.272 4.826 0 40 IJAB CC[C@H](OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 34930427 WJDHCLOFZSSEQT-NSOVKSMOSA-N 444.619 4.922 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3[C@@H](C(=O)NCCC(C)C)[C@@H]2c2cccnc2)cc1 35225358 JQCWYXMBRPSKDQ-RPBOFIJWSA-N 443.547 4.738 0 40 IJAB CCn1c(CC(C)C)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 38536837 VMNUSLMVZPKAAY-UHFFFAOYSA-N 425.396 4.607 0 40 IJAB C[C@@H]1Cc2cc(-c3cc(CNC(=O)CSc4nc5ccccc5s4)no3)ccc2O1 38752148 WNFJVZGNTRAVBP-CYBMUJFWSA-N 437.546 4.683 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1Br 44845526 RBDQGARTKFWFKB-NRFANRHFSA-N 446.366 4.834 0 40 IJAB Cc1nc(N[C@H](CN(C)C2CCN(C)CC2)c2ccccc2)c2c3c(sc2n1)CCC3 58159907 NZJGSZOHIMYGHH-OAQYLSRUSA-N 435.641 4.668 0 40 IJAB COc1ccc(NC(=O)CN(C)[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1 58160609 KSRZWJSHMNLIOF-VWLOTQADSA-N 431.536 4.562 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 58248555 OCOIBGOKSJUXBR-UHFFFAOYSA-N 443.378 4.882 0 40 IJAB Cc1nn(C)c(C)c1CC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F 59253952 KFBLOPZGRSTLBT-UHFFFAOYSA-N 448.420 4.628 0 40 IJAB CCN(CC)CCOc1cc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1OC 60304809 NIRFXSJLDUMFGU-UHFFFAOYSA-N 428.426 4.826 0 40 IJAB CC1CCN([C@@H](CNC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c2ccccc2)CC1 62647625 UPBPKCVVONLBRQ-RPWUZVMVSA-N 431.584 4.883 0 40 IJAB CCOC(=O)c1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2cccc(C)n2)c1 67297889 ZVADLPMSXQJKQJ-PNHLSOANSA-N 443.459 4.503 0 40 IJAB CCCCN(C)c1ccc(C(F)(F)F)cc1C(=O)N(C)Cc1ccc(C(=O)NC)cc1 72283604 AZNLQINKFXGJHY-UHFFFAOYSA-N 435.490 4.574 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)NC[C@H](NC(=O)OC(C)(C)C)c3ccccc3)o2)cc1 72297676 QHCKCIQRVBUXDK-NRFANRHFSA-N 449.551 4.965 0 40 IJAB CCOc1ccc(CN2CCC[C@H](c3cc(Nc4ccccn4)cc(C)n3)C2)cc1CO 72375047 RTJSJFOHHYCXNE-NRFANRHFSA-N 432.568 4.799 0 40 IJAB COc1ccc(C2(CN3CCC(NC(=O)c4sc(C)nc4C)CC3)CCCCC2)cc1 72393597 YNBFKPOODIURJQ-UHFFFAOYSA-N 441.641 4.865 0 40 IJAB Cc1cc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)n2)c(F)cc1F 79013970 CMRBKUHMZDPIGK-INIZCTEOSA-N 433.505 4.702 0 40 IJAB O=C(COc1ccc2c(=O)c(Oc3ccccc3F)coc2c1)N1CCc2ccccc21 89861288 LRNAFSQVKFBYGO-UHFFFAOYSA-N 431.419 4.693 0 40 IJAB COc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)CC3)[nH]n2)cc1 98212741 ICAUNDUTPILOJS-UHFFFAOYSA-N 432.568 4.782 0 40 IJAB CCOC(=O)c1c(NC(=O)CN2C[C@]3(C)C[C@@H]2CC(C)(C)C3)sc2c1CC[C@@H](C)C2 100272145 RFPUDJTYKWVUIJ-JRLRZGBRSA-N 432.630 4.889 0 40 IJAB CC[C@@H](NC(=O)CCCSc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 222696352 TXUNZVAMSFFVQD-LJQANCHMSA-N 426.003 4.883 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222744914 JYGAELMEZNUPRQ-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 222846937 CEPOHFUPAJCISZ-QHCPKHFHSA-N 440.584 4.529 0 40 IJAB COc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223090921 COISIIIOGOIEGF-IBGZPJMESA-N 442.625 4.569 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 223236364 OSLHSXNGOFNEOI-IBGZPJMESA-N 430.976 4.669 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2C)c1 223950433 XCLFKOUYNKTAMY-FQEVSTJZSA-N 436.577 4.946 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224405321 WFCWGJRUDTWIGV-QFIPXVFZSA-N 446.950 4.724 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224819158 CUJXXJMHQFHJHJ-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 225692699 LAYSDDCUJAGVTQ-LJQANCHMSA-N 442.575 4.692 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)nnc2-c2ccncc2)cc1 245228191 JOXSWMRZTUMBJG-NJNPRVFISA-N 449.624 4.925 0 40 IJAB O=C(c1cccc(-n2cnnc2)c1)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1 257245701 IQRBXJHFARWQEM-IBGZPJMESA-N 443.482 4.614 0 40 IJAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc(F)cc2Cl)c1 257276159 NSORYGRIYQLCCD-UHFFFAOYSA-N 427.859 4.882 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408609227 MMDJENCEOMNEDI-UHFFFAOYSA-N 443.396 4.826 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 408621413 RTTNZTFFBXZFGS-UHFFFAOYSA-N 438.593 4.519 0 40 IJAB Cc1cccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)c1C 408622195 MUEXCRQHGUNIHK-UHFFFAOYSA-N 428.598 4.728 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 409202311 RHXBZGQXYKLAPU-XSFVSMFZSA-N 425.506 4.645 0 40 IJAB O=C(c1cccc(-c2c(F)cccc2F)c1)N1CCN(c2ncnc3sccc23)CC1 534499635 DFOZBFIJCFQLDQ-UHFFFAOYSA-N 436.487 4.599 0 40 IJAB O=C(c1c(F)cccc1Br)N1CCO[C@@H](c2cccc(OC(F)(F)F)c2)C1 579403566 LIEQSJVDJGZGSS-OAHLLOKOSA-N 448.210 4.701 0 40 IJAB CN1[C@H]2CC[C@H]1CC([C@@H](NC(=O)c1cccc3nc(O)oc13)c1ccc(Cl)cc1)C2 584578006 JHRHCCPTOABSNG-ZWOKBUDYSA-N 425.916 4.531 0 40 IJAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)Cc2cccc(C(F)(F)F)n2)cc1 585091828 WCXDBMRHPAGJRR-UHFFFAOYSA-N 428.410 4.570 0 40 IJAB CN(C[C@H]1CCCO[C@@H]1c1ccccc1)C(=O)Cc1cn2cc(Cl)cc(Cl)c2n1 586757573 JGHZFOHJNJKPTG-IIBYNOLFSA-N 432.351 4.810 0 40 IJAB Cc1cccc([C@H]2CCCN2C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C 607658963 VYZRPCGIWRHFKA-JOCHJYFZSA-N 445.540 4.658 0 40 IJAB Cc1cc(Cc2cccc(F)c2)cc([C@H]2CN(C(=O)c3cc4ccc(F)cc4[nH]3)CCO2)n1 1848355630 YDDOUABNBUFZHH-RUZDIDTESA-N 447.485 4.954 0 40 IJAB COc1ccc(C)cc1CC(=O)N1CCC[C@@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912034 DFEMDGVGFKTPCB-VWLOTQADSA-N 445.987 4.639 0 40 IJAB CCOC(=O)CSc1nnc(CNc2ccc(OCC)cc2)n1-c1cccc(Cl)c1 877948 RYMPUHNLFBLGBT-UHFFFAOYSA-N 446.960 4.587 0 40 IJAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1 884216 CRYVPNMIADEVKM-RTBURBONSA-N 436.478 4.957 0 40 IJAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 925216 STRUBGMLBVSPHM-SIKLNZKXSA-N 434.609 4.704 0 40 IJAB Cc1ccc2cc(CN(Cc3cccnc3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1C 931855 SOUTYYWZUSYZKT-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2nc3ccccc3s2)CC1 1327457 XNBRMAGSHDNXNM-UHFFFAOYSA-N 426.485 4.883 0 40 IJAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 2230314 KCUSVOCPZVULKT-UHFFFAOYSA-N 428.579 4.761 0 40 IJAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1 2308458 KHNHWZMUOWMGQP-RPWUZVMVSA-N 426.451 4.639 0 40 IJAB COc1ccc(OC)c(-n2c(SCCOc3ccccc3)nc3ccccc3c2=O)c1 2619589 BTLTXFNQURCLLR-UHFFFAOYSA-N 434.517 4.574 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 2660921 UJLMYIYAZKZKLT-UHFFFAOYSA-N 425.579 4.647 0 40 IJAB COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2703876 KRDSILAYKFPDNZ-HXUWFJFHSA-N 448.500 4.633 0 40 IJAB CCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccccc4)cc3C2=O)cc1 3196594 LJJQOJRRRMOJEN-UHFFFAOYSA-N 443.455 4.663 0 40 IJAB O=C(COC(=O)CSc1ccc(Cl)c(Cl)c1Cl)Nc1ccc2c(c1)OCO2 3234837 MRMGNCSDVKQVNZ-UHFFFAOYSA-N 448.711 4.650 0 40 IJAB Cc1ccc(C(=O)[C@@H]2Sc3nnc(C(F)(F)F)n3N[C@@H]2c2ccc(Cl)cc2)cc1 3258152 SRKWPRWSDGVEGZ-GDBMZVCRSA-N 438.862 4.901 0 40 IJAB Clc1ccc(OCc2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1 5888744 WBPJFXGBOONWAA-UHFFFAOYSA-N 435.734 4.631 0 40 IJAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 6078378 UDPJPFCCUIYUSE-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(CN3CCCC3)cc2)cc1Cl 6288736 LJOAIOAOZRPQQR-UHFFFAOYSA-N 438.380 4.725 0 40 IJAB COc1ccc(CNC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)cc1OC 8612862 OVLVHLDYFARLRV-UHFFFAOYSA-N 449.503 4.731 0 40 IJAB biogenic COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@](O)(C(F)(F)F)C2)cc1OC 8753846 BHQLXJBASVDSSO-HXUWFJFHSA-N 449.454 4.693 0 40 IJAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1C 8825121 XHJZQCXUYOHIFV-UHFFFAOYSA-N 442.519 4.704 0 40 IJAB O=c1/c(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2nc(-c3ccco3)nn12 8834032 BOJUIDWAZXCTHY-SXGWCWSVSA-N 430.272 4.526 0 40 IJAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1 8917514 CNTZKHKJILTGHO-UHFFFAOYSA-N 437.805 4.556 0 40 IJAB COC(=O)c1c(NC(=O)C2CCN(Cc3ccccc3C)CC2)sc2c1CCCC2 9062935 RVOUVRRNYCGJAR-UHFFFAOYSA-N 426.582 4.573 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@H](c2ccco2)N2CCCC2)o1 9244639 VVMBKVPBXHLQKU-OAQYLSRUSA-N 430.508 4.601 0 40 IJAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccc(F)cc3)CC4=O)nc(C)c2c1 9292334 HEGSHQGNPAFQLV-INIZCTEOSA-N 443.482 4.922 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)c1ccccc1 9580470 AMFFRMMZRBLSRO-ROUUACIJSA-N 444.557 4.740 0 40 IJAB COC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9581969 BFMOBEVHFGGSLX-SANMLTNESA-N 440.499 4.952 0 40 IJAB O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccc(Br)cc1F 9664488 KTVMDQUYAGDCPA-UHFFFAOYSA-N 432.698 4.516 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)COc3ccc(C)cc3)C3CCCCC3)n2)cc1 9668451 PQDATPSOLQVWQD-UHFFFAOYSA-N 435.524 4.794 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC[C@@H]2c2cccs2)cc1 9712290 VERBLKBEWTYJPI-OAQYLSRUSA-N 435.549 4.785 0 40 IJAB Cn1c(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)nnc1C1CC1 9815588 HQNDPFOFUQCZQW-KRWDZBQOSA-N 447.520 4.502 0 40 IJAB CC(C)c1ccc(N(C(=O)c2cccc(Br)c2)[C@H]2C=CS(=O)(=O)C2)cc1 9833948 UDXKSTFMVVBMNF-IBGZPJMESA-N 434.355 4.530 0 40 IJAB COc1ccc(C(=O)N2c3ncnn3[C@H](c3ccccc3OC)C[C@H]2c2ccccc2)cc1 10060389 HJBSSOIXXIZYPH-GOTSBHOMSA-N 440.503 4.677 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccccc1Cl 10220776 AYJIOBBTCLLYLH-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB CCc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)nc12 10381541 DOFAYFUWWXPWRR-UHFFFAOYSA-N 448.548 4.564 0 40 IJAB C[C@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1ncc(Cl)cc1Cl 10562780 JLUANBQGBKJLGW-LBPRGKRZSA-N 435.263 4.744 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 10729377 OZXFJUUWWMMBAP-SNVBAGLBSA-N 432.687 4.605 0 40 IJAB COc1ccccc1C1=NN(C(=O)c2cccc(F)c2)[C@H](c2ccc3nccnc3c2)C1 12422081 VZANZPJMZJALSI-QHCPKHFHSA-N 426.451 4.769 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)OCc1coc(-c2ccccc2)n1 12629792 CGMYWSQZVIOPJK-HSZRJFAPSA-N 426.472 4.946 0 40 IJAB CC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1)c1ccccc1 12675462 KRIYFKSMTIHYCP-JOCHJYFZSA-N 448.544 4.587 0 40 IJAB CC(C)n1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CCC3 12760325 DEYOTINVZKJZQI-IBGZPJMESA-N 439.606 4.640 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccc(F)c(Cl)c2)c1 12770129 DQESXQRLPTVABA-UHFFFAOYSA-N 428.847 4.758 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3C)CC2)c2ccccc12 12809749 UTBNVKXUDLYFLI-UHFFFAOYSA-N 430.548 4.668 0 40 IJAB COc1ccc(OCCN(C)C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1 12815756 ZYPWUMNQRNDMFU-UHFFFAOYSA-N 443.499 4.928 0 40 IJAB Cc1cc(C)c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c(C)c1 12937000 STICIIYVLYUTIN-UHFFFAOYSA-N 444.578 4.516 0 40 IJAB O=C(c1cccs1)N1CCC[C@H](C(=O)N2CCC(c3nc4ccccc4s3)CC2)C1 13013440 SZRKVUVYKKGOCW-KRWDZBQOSA-N 439.606 4.616 0 40 IJAB Cc1ccc(-c2csc3ncnc(S[C@H](C)C(=O)Nc4ccc(C(N)=O)cc4)c23)cc1 13164812 POMZNJWONBSZHL-CQSZACIVSA-N 448.573 4.885 0 40 IJAB CC[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712853 NXZBCTFDYSMPGN-HNNXBMFYSA-N 435.760 4.830 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CCC(=O)c2ccc(Br)cc2)c1 15827741 QOEMWMQXERHBKV-IBGZPJMESA-N 446.341 4.793 0 40 IJAB COc1ccc(Cc2nc(P(=O)(OC)OC)c(NCc3ccccc3Cl)o2)cc1 16752187 QCXPGGONXLUAGU-UHFFFAOYSA-N 436.832 4.651 0 40 IJAB COc1cccc(CN2CCC[C@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)c1 19705275 DPPCPYGKBPCRNU-RUZDIDTESA-N 438.593 4.913 0 40 IJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20038665 ILCALPNRDJXGSV-SFHVURJKSA-N 438.549 4.764 0 40 IJAB COc1ccccc1[C@@H]1CC(=O)c2cn3nc(SCc4ccccc4C)nc3nc2C1 20796519 DMRJEZSOSVUXKO-KRWDZBQOSA-N 430.533 4.646 0 40 IJAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)c(C)c1 20954696 STURFYBUYRWVND-QHCPKHFHSA-N 440.634 4.751 0 40 IJAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1cc(Br)ccc1Cl 21124311 INPPAFKXRNUZBY-UHFFFAOYSA-N 434.706 4.521 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)c(OC)c1 21572915 PQZUEBAUZDIUCD-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB COC(=O)c1ccccc1C(=O)N(C[C@@H]1CCCO1)c1nc2c(Cl)cccc2s1 22894112 XFLMBLUVNGXRCS-ZDUSSCGKSA-N 430.913 4.562 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)CC[C@@H]2Cc3ccccc3NC2=O)cc1 24501237 UPQAUNYIGJGJJH-XMMPIXPASA-N 427.548 4.764 0 40 IJAB Clc1ccc(CSc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1 25480816 RHZZYLHNFFJQDG-UHFFFAOYSA-N 432.014 4.958 0 40 IJAB CSc1nc(C)c(CCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c(C)n1 26364686 IFWKKXTZLGFSLQ-MRXNPFEDSA-N 442.610 4.570 0 40 IJAB O=c1/c(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2nc(-c3ccco3)nn12 28166530 BOJUIDWAZXCTHY-CXUHLZMHSA-N 430.272 4.526 0 40 IJAB COc1ccc(-c2nnc(SCc3noc(-c4ccc(Cl)cc4)n3)o2)c(OC)c1 29390928 HAGRSZRXDRVAEP-UHFFFAOYSA-N 430.873 4.750 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2NC(=O)c2ccccc2)c1 33701783 JCOIDTOEYDMIBL-UHFFFAOYSA-N 427.504 4.791 0 40 IJAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S 35040659 PVLIYHHRJJOIFB-OVCLIPMQSA-N 434.336 4.862 0 40 IJAB Cc1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)c(C)c1 36685850 VWRJFGSCBIWHQI-UHFFFAOYSA-N 448.548 4.603 0 40 IJAB CSc1nnc(CCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)n1C1CCCC1 39983300 SBFDGPZGTWLRQC-VAWYXSNFSA-N 438.519 4.896 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)S[C@H](C)c1nc(N)nc(Nc2ccccc2)n1 40018161 UHKQLUGNULTMOV-ZIAGYGMSSA-N 442.976 4.981 0 40 IJAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1 40057672 AXLQNVBPQQPUEQ-UHFFFAOYSA-N 425.463 4.863 0 40 IJAB Cc1ccc(CCCNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 44909486 MBQGTALJCJGKNK-UHFFFAOYSA-N 429.402 4.719 0 40 IJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 44948908 HQOLUVLCQJNKBA-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49581044 DRVKTQRCXNGEOJ-LJQANCHMSA-N 443.572 4.960 0 40 IJAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(SC(F)F)cc1 58159414 DMULKESJSIWBMG-UHFFFAOYSA-N 445.457 4.781 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(C)c(F)c4)nccn3n2)cc1 67290411 GQCCOKWFISDYPR-UHFFFAOYSA-N 436.512 4.973 0 40 IJAB CC(C)(C)OC(=O)NCCCC(=O)c1cccnc1N(C(=O)OC(C)(C)C)C1CCC1 72215486 ZEAKNTUCXGUYLA-UHFFFAOYSA-N 433.549 4.863 0 40 IJAB COC[C@H](C)N(Cc1ccccc1F)C(=O)c1cc(-c2ccncc2)c2cnccc2n1 72390609 RHRDCSLIXPVMKW-KRWDZBQOSA-N 430.483 4.508 0 40 IJAB COCCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(Br)ccc21 100872585 WVTSCIYATQKTJM-XDOYNYLZSA-N 449.370 4.640 0 40 IJAB COc1ccc(OC)c([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(O)=C32)c1 102753345 UOKCEFADCNHZRQ-LRTDBIEQSA-N 436.443 4.855 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c(C)c1 113946569 BNSYDWXOLOJVAS-KRWDZBQOSA-N 428.579 4.681 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2cccc(Cl)c2)cc1 164762983 LZBJHKXMYGWNSQ-UHFFFAOYSA-N 449.016 4.678 0 40 IJAB CCOc1cccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 216315354 GMTVQOCXLHLZTF-SANMLTNESA-N 446.572 4.790 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 222539894 FZEWZGRJYKCQMP-LJQANCHMSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222901507 FIALLOPUSIFSOQ-QFIPXVFZSA-N 447.044 4.948 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)o1 222940465 FAIXMMKVUKVYJF-YADHBBJMSA-N 435.549 4.977 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 223113608 FLWIONGDYLCGSK-AREMUKBSSA-N 428.576 4.704 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(C)c1 223200705 GMZCPSMUJSHSFU-QZTJIDSGSA-N 445.401 4.632 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccccc2C)cc1 223541273 KAAUIGVBJYGJAA-UHFFFAOYSA-N 430.614 4.830 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223921111 JRQGQBQHVZRKFO-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 224325438 WOODKRWFEZVWNR-JOCHJYFZSA-N 442.987 4.893 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 224544551 PRXYCZYQZBBCPH-XMMPIXPASA-N 432.564 4.798 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224816775 IFFDXAMCZBWFBO-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 224978945 SDBBIECFEPTESA-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(F)cc1 225127684 VIFBKDKGXYGKNO-DEOSSOPVSA-N 440.559 4.769 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 225155601 CPQMCSXGLGUNPD-OALUTQOASA-N 430.976 4.831 0 40 IJAB Cc1nc2cc([C@@H]3CCCN3CC3CCCCC3)nn2c(C)c1CCC(=O)NC(C)C 257281615 OQDCCLDXGAWFJK-QHCPKHFHSA-N 425.621 4.521 0 40 IJAB CCN(c1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 260565784 USUPIZRQYYVSOZ-QGZVFWFLSA-N 426.513 4.532 0 40 IJAB Fc1cccc(Cl)c1COc1ccc(C(=S)N2CCOCC2)cc1Br 408572432 GZHNEOLAIIVMHH-UHFFFAOYSA-N 444.753 4.828 0 40 IJAB CCn1c(S/C(=C\c2ccccc2Cl)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408633986 QQRUIIJVYPPYJO-WQRHYEAKSA-N 445.928 4.853 0 40 IJAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O 408657491 UJBNWBIPCQTFBQ-GOSISDBHSA-N 447.318 4.551 0 40 IJAB Fc1cc(CN2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)ccc1OC(F)F 506147546 KJTIDSIAOUVSJE-ZDUSSCGKSA-N 444.379 4.868 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCCN1Cc1cccc2ncccc12 585168855 KHQGMXNFVVVCKZ-VWLOTQADSA-N 439.563 4.957 0 40 IJAB Cc1cccc(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)c1C 585265396 LWAIQESJHUWQNA-UHFFFAOYSA-N 431.536 4.830 0 40 IJAB CN1CCCCN(C(=O)c2ccccc2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643561286 ZPKKDDAFNNCXFZ-XMMPIXPASA-N 442.559 4.685 0 40 IJAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 702596 DUWXFCRCQGCZDQ-KRWDZBQOSA-N 427.353 4.843 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 861934 KSSCBRZSSZETCA-UHFFFAOYSA-N 442.968 4.521 0 40 IJAB CCOc1cc2c(cc1OCC)[C@H](c1ccccc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2 1322056 BJYKXJKFHSUOAZ-SANMLTNESA-N 445.515 4.949 0 40 IJAB biogenic CCOc1ccc(NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)cc1 1622804 DUGLPIQQRFDHQV-MRXNPFEDSA-N 438.336 4.831 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 1848776 RDKWLKQNQGDBIO-UHFFFAOYSA-N 447.535 4.673 0 40 IJAB CCCOc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 2104427 RIKIEYLVIGBXOE-JOCHJYFZSA-N 436.537 4.884 0 40 IJAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2309499 ZTWPZFHRGYWZSE-ZYXJOJAPSA-N 429.536 4.711 0 40 IJAB Cc1cccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)c1 2395990 QRBHRSCCOXWGNM-UHFFFAOYSA-N 429.534 4.674 0 40 IJAB CCNC(=O)CSc1nnc(Cc2cccc3ccccc23)n1-c1ccc(C)cc1C 3370114 DIMMHNHIXIIPKT-UHFFFAOYSA-N 430.577 4.856 0 40 IJAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1 3371563 YDCHWHDUPYSRMJ-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc(I)cc1 3409820 XYKFZUGNNQKLNZ-VIFPVBQESA-N 437.060 4.971 0 40 IJAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 8717689 NPELZOQXQVLAGO-LJQANCHMSA-N 430.321 4.554 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)n1nnc2sc(-c3ccccc3)cc2c1=O 8844171 KWKJVDIWRJEPJE-LBPRGKRZSA-N 444.438 4.739 0 40 IJAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1cc(Cl)ccc1OC 9126432 SHBGZJFSDPBOBR-CQSZACIVSA-N 430.961 4.670 0 40 IJAB COCCn1c(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)nc2ccccc21 9199640 BDLYXEBIBGJMQY-UHFFFAOYSA-N 438.597 4.794 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(O)c1)N(Cc1cccnc1)C3=O 9233383 PEJCUCMXSXPYAG-OAQYLSRUSA-N 432.863 4.601 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)S2 9239563 SAOWBFHCLXGKMQ-OALUTQOASA-N 427.961 4.590 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1cccc(Cl)c1 9517731 YQAQAMIBPWTOCW-UHFFFAOYSA-N 430.320 4.853 0 40 IJAB Cc1ccc(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1C 9636238 YRZTURFVWRGENM-LPYMAVHISA-N 426.472 4.668 0 40 IJAB O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)cc1Cl 9845993 AUEAQWAEBFGRIQ-ZDLGFXPLSA-N 440.814 4.530 0 40 IJAB COc1ccccc1-n1cnnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9984982 ZAEAGTFFLQZWHP-NRFANRHFSA-N 434.496 4.887 0 40 IJAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)Cc1nc2ccccc2s1 10298718 LHFNXYVPHUPDSH-UHFFFAOYSA-N 429.549 4.700 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1)c1ccco1 10975812 DKONCGDIRMQFCF-UHFFFAOYSA-N 437.927 4.533 0 40 IJAB O=C(CSc1nnnn1-c1ccc2ccccc2c1)Nc1ccccc1C(F)(F)F 12293166 YJGXFAMTWIELEI-UHFFFAOYSA-N 429.427 4.565 0 40 IJAB CCOc1ccccc1Oc1c(C)oc2c3c(ccc2c1=O)OCN(C[C@@H]1CCCO1)C3 12442635 SUOZINHINFKQAJ-KRWDZBQOSA-N 437.492 4.623 0 40 IJAB biogenic Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(CC(=O)N2[C@H](C)CCC[C@H]2C)CC1 12640236 JWPPTNGTWUKSGL-HZPDHXFCSA-N 436.522 4.790 0 40 IJAB CCc1cc2c(=O)n(CCCOC)c(S[C@@H](C)c3nc(C(C)(C)C)no3)nc2s1 12922944 DGNKMKPTUCYOJW-LBPRGKRZSA-N 436.603 4.591 0 40 IJAB Cc1cc(C)c2nc(S[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc(C)c2c1 13014286 PGVJTQIHFCSIKA-NRFANRHFSA-N 433.621 4.985 0 40 IJAB Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4C)C3)n2)cc1 13083885 UWPHLVKAXSTPGW-QGZVFWFLSA-N 431.945 4.575 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4ccc5c(c4)OCO5)o3)cc2C1 13127667 MQDOLISMGQJILF-NWDGAFQWSA-N 443.550 4.771 0 40 IJAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)NC1CCCCCC1 13163339 IEACODXOILZNHH-UHFFFAOYSA-N 437.971 4.870 0 40 IJAB O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 14270453 WVMIFWAUWJBWOJ-UHFFFAOYSA-N 447.541 4.861 0 40 IJAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)c2ccc3c(c2)OCO3)cc1 14608006 RBFJYXBCHFBOJR-HSZRJFAPSA-N 427.460 4.774 0 40 IJAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)c(OC)c1 16047491 FKHNMWVHQLJYJP-UHFFFAOYSA-N 446.916 4.639 0 40 IJAB Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 17016992 JMSAQMIVZKFJBF-UHFFFAOYSA-N 438.936 4.885 0 40 IJAB Cc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4noc5c4C[C@H](C)CC5)CC3)noc2n1 19569075 TWOGDZJKCCDSBM-LLVKDONJSA-N 448.445 4.683 0 40 IJAB Cc1nn2c(nnc3c(=O)n(-c4ccc(Cl)c(Cl)c4)ccc32)c1-c1ccc(F)cc1 19962691 JJFPGIYJKGNXOY-UHFFFAOYSA-N 440.265 4.850 0 40 IJAB COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccc(C)cc3)c2=O)cc1 20354883 LUGWJALWQCBNMN-UHFFFAOYSA-N 428.513 4.732 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccccc5C)nc4nc3C2)cc1 20671619 QOHGXWJKOBSSBA-SFHVURJKSA-N 430.533 4.646 0 40 IJAB CN(c1ccc(OC(=O)c2ccc(Cl)s2)cc1)S(=O)(=O)c1ccc(F)cc1 23656006 BSKNDKAAMBTPBZ-UHFFFAOYSA-N 425.890 4.585 0 40 IJAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1 27792915 NPPOMKNTTNKSFT-IBGZPJMESA-N 439.537 4.547 0 40 IJAB NC(=O)N[C@@H](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)c1ccccc1Cl 30135271 TXIKNVXNOPNMSF-FXAWDEMLSA-N 431.920 4.546 0 40 IJAB CCCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 31903904 AEEMXNMXVACJGD-UHFFFAOYSA-N 437.005 4.647 0 40 IJAB CCOC(=O)[C@@H](NC(=O)c1ccccc1)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 32753616 OETSBLQRRKULDO-FQEVSTJZSA-N 445.441 4.542 0 40 IJAB C[C@@H](NC(=O)C(C)(C)C)C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 32902049 OUIPJXWUMGURFX-CRAIPNDOSA-N 425.960 4.620 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1 35596982 UPTYYRMBMULDKM-CQSZACIVSA-N 426.860 4.530 0 40 IJAB CCN(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985270 GBIYPFFGQCZSMO-UHFFFAOYSA-N 435.760 4.605 0 40 IJAB COc1ccc2nc(NC(=O)c3sc(N(C(C)=O)C4CCCC4)nc3C)sc2c1 44917130 ZFZSFPAFXUPNTQ-UHFFFAOYSA-N 430.555 4.618 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)cc1 46078807 NHYQZWLTOHDQJU-UHFFFAOYSA-N 448.906 4.972 0 40 IJAB CC(C)COC(=O)N1CCCN(C(=O)Nc2ccccc2SCC(F)(F)F)CC1 58304509 NJXOCJFNSDUGPS-UHFFFAOYSA-N 433.496 4.673 0 40 IJAB O=C(NCCCNc1ccccc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 65565159 HDLXFBCUQVZPLP-UHFFFAOYSA-N 440.897 4.589 0 40 IJAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1cc(F)ccc1Cl 71327926 RQRBUOUDTVOQKJ-UHFFFAOYSA-N 427.907 4.656 0 40 IJAB Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 96183789 NYWRMTZCBLCYBL-AREMUKBSSA-N 428.532 4.580 0 40 IJAB COC(=O)[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1[C@H](C)c1ccccc1)c1ccc(C)cc1C 103539998 LHQKHRFCDHODJW-WVQWTBLQSA-N 432.564 4.907 0 40 IJAB COC(=O)[C@@H](C)OC(=O)COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 118080375 VKWRFSQIWZCNTB-SNVBAGLBSA-N 433.671 4.923 0 40 IJAB CCOc1cc(C(=O)OC)cc(I)c1OCc1ccc(Cl)cc1 216833004 AVGBOLOGZDRKSQ-UHFFFAOYSA-N 446.668 4.709 0 40 IJAB CC[C@@H](NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O)c1ccc(C)cc1C 219158308 SXMQXDLTFJOJBF-JOCHJYFZSA-N 434.561 4.747 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220738858 FFPWDEJSIWIKAB-LAUBAEHRSA-N 437.005 4.687 0 40 IJAB CN(c1ccc(C(=O)NCc2cccc3ccccc23)cc1)S(=O)(=O)c1cccs1 222862640 QULYBYWKNCXUAF-UHFFFAOYSA-N 436.558 4.656 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 223267046 WFVGFYQLDCRRAT-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 223270052 OFUSCNAORHWMSZ-SANMLTNESA-N 428.576 4.622 0 40 IJAB CCCSc1nnc(NC(=O)COc2ccc3ccccc3c2Br)s1 223339561 MXFXTJDMXRVXFH-UHFFFAOYSA-N 438.372 4.973 0 40 IJAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223507182 ZEUYRTLJUIZXKJ-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 223718390 JVVKWWJRJWIEMW-OAQYLSRUSA-N 432.967 4.786 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1C 223779990 KJFQSKOALQJFPX-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 223974548 MRVJLLRQLXWHRS-XMMPIXPASA-N 440.584 4.578 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 224084167 ITNYGYQKEPBYSP-INIZCTEOSA-N 434.552 4.530 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 224274497 ODSMTAJETULWHC-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 224645884 AYRSJBQUGRAQMO-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 224700882 WETOQQDLHDOKHH-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 224898536 YNSPUKGBBHZMMA-UHFFFAOYSA-N 438.593 4.938 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225157609 JIILMGMJMZGZBZ-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(C)cc1 225346912 GOVGIDDDUMPURI-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225364287 WDVJWGWOLDUXQW-HSZRJFAPSA-N 442.625 4.819 0 40 IJAB Fc1cc(Br)ccc1NC(=S)NCc1nc(-c2ccccc2Cl)no1 225819350 AIBMCYYGDAUVFH-UHFFFAOYSA-N 441.713 4.778 0 40 IJAB FC(F)(F)c1cc(Oc2ccccc2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226013702 VYAMKTZORFDESN-UHFFFAOYSA-N 448.426 4.503 0 40 IJAB CCCC(=O)N1CCC(Cc2ccc(-c3cccnc3)cc2)(C(=O)N2CCCCC2)CC1 257325858 WUTJOEPWBLTIST-UHFFFAOYSA-N 433.596 4.713 0 40 IJAB O=C(CN[C@H]1CCCC12CCOCC2)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 503416569 RHHBCSJUGBWILF-KRWDZBQOSA-N 440.396 4.994 0 40 IJAB OC1CCN(Cc2cccc(NCc3cn(-c4ccccc4)nc3-c3cccnc3)c2)CC1 530961517 VSJPOJGPEMPFDT-UHFFFAOYSA-N 439.563 4.503 0 40 IJAB Cc1c(NC(=O)C(C)(C)c2cccnc2)ccc(NC(=O)C(C)(C)c2cccnc2)c1C 552609126 RWMBEUBIPDZIBW-UHFFFAOYSA-N 430.552 4.926 0 40 IJAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)c1nccc(N)n1 1656002771 SAIRILDDKXBHNG-GXTWGEPZSA-N 428.631 4.920 0 40 IJAB CC[C@@H](C)NC(=O)c1c(N)n(-c2cc(Cl)ccc2Cl)c2nc3ccccc3nc12 2215523 RNVVSCVRAJMGNG-LLVKDONJSA-N 428.323 4.991 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)cc1 2634923 QMGSYQAHIGFZLQ-QZTJIDSGSA-N 435.593 4.545 0 40 IJAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 2664890 JHSLRDVAROQBFE-UHFFFAOYSA-N 430.485 4.961 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ncc(C(F)(F)F)cc1Cl 3291459 UMEAPHWMINEZKP-UHFFFAOYSA-N 449.816 4.586 0 40 IJAB O=S(=O)(c1ccc2oc(Nc3ccc(Cc4ccncc4)cc3)nc2c1)N1CCCCC1 6144356 RCOAEVDZTJVGEK-UHFFFAOYSA-N 448.548 4.732 0 40 IJAB O=C(NC1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1)C12CC3CC(CC(C3)C1)C2 6185549 BIEOBNDAHXLPAF-UHFFFAOYSA-N 438.656 4.963 0 40 IJAB Cc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3cccc(Cl)c3)cc2c1 8677513 GBGNDDHCIPNWDB-UHFFFAOYSA-N 426.948 4.888 0 40 IJAB COc1ccc(CN2C[C@H](c3nc4ccccc4n3C[C@@H]3CC3(Cl)Cl)CC2=O)cc1 8786960 NXERRXWHPVJMPI-SJORKVTESA-N 444.362 4.755 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)NC3CCCCC3)ccc2Cl)cc1 9097011 SSOOLANJOWWUKV-UHFFFAOYSA-N 437.949 4.604 0 40 IJAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1CCc1ccccc1 9125917 LHHIBBZCMWZCON-UHFFFAOYSA-N 443.547 4.531 0 40 IJAB O=C1c2ccccc2N[C@H](c2cc3c(cc2Br)OCO3)N1Cc1ccco1 9207107 DZBUAYIVMIRAHR-IBGZPJMESA-N 427.254 4.538 0 40 IJAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)CC(C)(C)C)scc12 9381546 YZYPWTXCEFBWRX-UHFFFAOYSA-N 447.944 4.652 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1ncnc2ccccc12)c1ccccc1 9496545 FACNVOFNKDQXAH-QGZVFWFLSA-N 442.544 4.852 0 40 IJAB Cc1cccc2sc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)nc12 9664586 IHCLMVWKJLLWIM-UHFFFAOYSA-N 426.501 4.615 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)o2)cc1 9671632 KSIBFTBLFUSGRW-UHFFFAOYSA-N 444.822 4.543 0 40 IJAB COCCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1-c1ccc(Cl)cc1 9683593 XHKSWUQBRQWOHP-UHFFFAOYSA-N 444.988 4.973 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cccc(Br)c2)o1 9867818 SJLQPIRNHFUNFV-GFCCVEGCSA-N 430.327 4.569 0 40 IJAB COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccccc3C)c2=O)cc1 9959796 MMOVVLMZCGZKCL-UHFFFAOYSA-N 428.513 4.732 0 40 IJAB COc1ccccc1C(=O)Nc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1 10120173 QNLJDQJAQMSQHJ-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB COc1ccc2c(C)c(CCC(=O)Nc3ccc(Br)c(C)c3)c(=O)oc2c1 10917173 QFEQIRYUGKJXFQ-UHFFFAOYSA-N 430.298 4.752 0 40 IJAB COc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)cc1OC 11694435 CZCNVVPKWLGHEG-UHFFFAOYSA-N 447.466 4.860 0 40 IJAB CCc1ccc(C(=O)CCC(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)cc1 11918326 REWLBLSALPNMTN-UHFFFAOYSA-N 437.536 4.554 0 40 IJAB COc1ccc([C@@H](CC(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)NC(C)=O)cc1 12483581 FRKPYSXWKRKOND-HXUWFJFHSA-N 448.548 4.814 0 40 IJAB C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccc(-n2ccnc2)cc1 12558617 FMVZUGCHTJDWQJ-LBPRGKRZSA-N 429.851 4.584 0 40 IJAB O=C(Nc1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)s1)C1CCC1 12643485 KVLZPICTOZCKAM-UHFFFAOYSA-N 436.647 4.863 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2sccc2C)c1 12869513 BVYSSDKQZAWFQY-SFHVURJKSA-N 442.610 4.828 0 40 IJAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2cccs2)nc2ccccc12 12890192 OJSGKIJZUKVMMK-UHFFFAOYSA-N 440.528 4.862 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)c1 12986944 IVPLUVPYLPRTCC-UHFFFAOYSA-N 446.576 4.647 0 40 IJAB CC1(C)Cc2c(sc3c2c2nc(-c4cccs4)nn2c(=O)n3Cc2ccccc2)CO1 13731146 BBMHLPASSNCNQN-UHFFFAOYSA-N 448.573 4.734 0 40 IJAB CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c2ccccc21 13756065 BZDOPVHKSJSWAP-XLNRJJMWSA-N 437.499 4.692 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1 14092793 UFNLRCJYNNRYJH-ROUUACIJSA-N 433.479 4.788 0 40 IJAB COc1cc(CN(C[C@H]2CCCO2)C(=O)c2oc3ccccc3c2C)cc(OC)c1OC 15831887 PNVXOBJPEJRGCW-GOSISDBHSA-N 439.508 4.588 0 40 IJAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(Br)cc1 16284427 NIUCFVXPZQIACC-UHFFFAOYSA-N 425.261 4.883 0 40 IJAB O=C(CSc1nnnn1Cc1ccccc1)N1c2ccccc2Sc2ccccc21 16447095 ZKQBGLRZGIPSDK-UHFFFAOYSA-N 431.546 4.643 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)CC)cc1 16740369 PDROCMRJAZBSIS-MRXNPFEDSA-N 426.538 4.568 0 40 IJAB Cc1cc(OCC(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc(C)c1Cl 17099220 QALULSBKAIHECA-UHFFFAOYSA-N 434.879 4.775 0 40 IJAB Cc1noc2nc(C3CCN(C(=O)c4cnc(C(C)(C)C)nc4)CC3)cc(C(F)(F)F)c12 19564945 RQPWJMPEPVGLJE-UHFFFAOYSA-N 447.461 4.657 0 40 IJAB COCCC(=O)N1CCCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19593161 MFUXUMGUBWYAGI-NRFANRHFSA-N 435.503 4.511 0 40 IJAB Cc1nc([C@@]2(O)CCCN(CC3=CCCOC3)CC2)sc1COc1ccc(Cl)cc1 19705374 FVUQSVVHZQSPAZ-HSZRJFAPSA-N 449.016 4.704 0 40 IJAB O=S(=O)(Cc1ccccc1)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20522870 DSEOQVDDXMPKIU-HXUWFJFHSA-N 439.924 4.599 0 40 IJAB COC(=O)c1c(NC(=O)C2=Cc3cc(OC)ccc3OC=C2)sc2c1CC[C@H](C)C2 21797886 OWGOYJXRIUGGBN-ZDUSSCGKSA-N 425.506 4.596 0 40 IJAB C[C@H]1CCc2c(sc3ncn(CC(=O)Nc4ccccc4Cc4ccccc4)c(=O)c23)C1 22985033 APGPXHSUEPGYEZ-KRWDZBQOSA-N 443.572 4.812 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Oc2ccccc2Br)cc1 23042813 HYGPUSJTGDCJME-HZPDHXFCSA-N 446.341 4.837 0 40 IJAB Cc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1Cl 24607766 YIZIEYOBIRPXSS-UHFFFAOYSA-N 430.888 4.602 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccncc2)cc1C 24775545 HYNZUSURSVPQOE-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB Cc1noc(C)c1CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 24992446 GPCXBWARECZFLE-UHFFFAOYSA-N 441.553 4.870 0 40 IJAB CC(=O)N(c1ccccc1)c1nc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cs1 28923167 YXPHZKABIHFNDI-XMSQKQJNSA-N 448.548 4.573 0 40 IJAB COc1ccc(NC(=O)c2ccccc2I)cc1OC1CCCC1 32787616 SZCZGYOJQNOHPD-UHFFFAOYSA-N 437.277 4.874 0 40 IJAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 32914160 QKEHVSDWBFQHDJ-UHFFFAOYSA-N 429.948 4.797 0 40 IJAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(I)cc2)cc1OC 33599732 KYDYERREMIZTGH-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB COCCOc1ccc(S(=O)(=O)N(C2CC2)[C@@H](C)c2cccc(C(F)(F)F)c2)cc1 40155783 KTKMLHOJRXZOFM-HNNXBMFYSA-N 443.487 4.645 0 40 IJAB Cc1sc2nc(SCC(=O)NC3CCCCCC3)n(-c3ccccc3)c(=O)c2c1C 59109294 KKXPQKVAKYDZGT-UHFFFAOYSA-N 441.622 4.995 0 40 IJAB Cc1ccc(CC(Cc2ccc(C)cc2)N(C)C(=O)c2cccc(CS(C)(=O)=O)c2)cc1 72295409 LGESOLJBLOLQHU-UHFFFAOYSA-N 449.616 4.774 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1C(=O)COc1ccccc1 72370643 KQQZHKUVDLZBCR-SFHVURJKSA-N 436.577 4.654 0 40 IJAB COc1ccc(CC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2cccc(Cl)c2)cc1 72377034 IXGMBRXIRWUXCV-NRFANRHFSA-N 436.943 4.684 0 40 IJAB Cc1nc(Cn2cnc(-c3cc(C(=O)NCCc4ccccc4)c4ccccn34)c2)cs1 96154927 VDZIPPZZOGXQCJ-UHFFFAOYSA-N 441.560 4.589 0 40 IJAB Cc1cc(C(F)(F)F)n2nc(C(=O)N3[C@H]4CC[C@H]3CC(c3ccc(F)cc3)C4)cc2n1 100166486 KCSPVUDYSQKRMB-IRXDYDNUSA-N 432.421 4.746 0 40 IJAB COc1cccc2cc(C(=O)Nc3cccc(C)c3)/c(=N/c3ccc(C(=O)O)cc3)oc12 100849748 XARYVDGDBVAKQC-PNHLSOANSA-N 428.444 4.933 0 40 IJAB COc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 223050008 IIZJATRDWKARRF-LJQANCHMSA-N 440.584 4.529 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C(C)C 223199907 HDKZAKAXGGOGMV-UHFFFAOYSA-N 444.597 4.990 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223370600 JEICYCVNCISLMU-SFHVURJKSA-N 427.759 4.743 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1C 223438900 YXYQRYOXZXGURN-GOSISDBHSA-N 449.016 4.931 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223745675 QZNNWITWHLWYMP-HXUWFJFHSA-N 436.596 4.839 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1 223969310 JQUMIBVUCBOAJY-YADHBBJMSA-N 433.581 4.774 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 224040940 XQLNFILWJGSDTJ-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224485578 FQFMYELMTLXRMU-LJQANCHMSA-N 447.044 4.805 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccncc4)n3)cc2)cc1C 225335872 IXZIWXTVLVLCJJ-UHFFFAOYSA-N 437.546 4.990 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225528171 VBQITQPMDVLCAQ-NFBKMPQASA-N 426.626 4.950 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225611430 XHTSJLYVVJXSQE-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1c(N)cccc1Cl 226359187 FYSUEEUPYVNRKF-UHFFFAOYSA-N 434.515 4.708 0 40 IJAB COc1ccc2[nH]c(C(=O)N3CCC[C@@H](c4ncc(Cc5ccc(F)cc5)o4)C3)cc2c1 257271724 MZNNPWGHWPRUKP-QGZVFWFLSA-N 433.483 4.914 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@H](Cc2ccnc3ccccc23)CC1 257294334 QTQVBORHCNXPQK-QFIPXVFZSA-N 443.591 4.552 0 40 IJAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC2CC2)C1)N1CCCCC1 257332922 XZIUUUDDEKGCPN-XMMPIXPASA-N 432.992 4.530 0 40 IJAB Cc1cccc(N2C[C@@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)c1C 408708303 OZBHXNQINQRRHC-DEOSSOPVSA-N 426.560 4.995 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(CC(N)=O)c12 409142261 XGJVRZXUKVBVKG-ZDLGFXPLSA-N 439.924 4.583 0 40 IJAB O=S(=O)(Nc1cccc(Cn2ccnc2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1260275004 DCQZZWCMMHCTDZ-UHFFFAOYSA-N 449.376 4.770 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c(C)c1 877899 XYICGIWIAUBMFT-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB COc1ccccc1-n1c(=O)c2c(n3c(S)nnc13)-c1ccccc1CC21CCCCC1 2279945 LGSGNWVADZDHJA-UHFFFAOYSA-N 444.560 4.603 0 40 IJAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 2316950 HZEODNLLDDOKNT-KRWDZBQOSA-N 449.931 4.780 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)c(Cl)c1 2366943 SPVQFEQCJCMBDK-UHFFFAOYSA-N 444.004 4.957 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)N2C(=O)[C@@H](C)SC2=N1 2463368 DNZCJNGTXAWUIC-KUHUBIRLSA-N 426.925 4.732 0 40 IJAB COc1ccc(-c2nn(CN(CC(C)C)CC(C)C)c(=S)n2C[C@@H]2CCCO2)cc1 3246230 UVDWWRTXIIHZGY-NRFANRHFSA-N 432.634 4.840 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c1C 3279270 XHKCNRHPLOYFBI-UHFFFAOYSA-N 438.384 4.769 0 40 IJAB Cc1cc(Br)c(NC(=O)CN2CCCc3ccccc32)c(Br)c1 3344573 RPKYCKRSHFIBPF-UHFFFAOYSA-N 438.163 4.911 0 40 IJAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 4555348 CKLKKWBLEXLAJO-BSGPVTAHSA-N 429.560 4.905 0 40 IJAB S=C(Nc1ccc(Cl)cc1Cl)N1CCC(n2nnc(-c3cccs3)n2)CC1 8694566 OJDRGVFUZCFIFL-UHFFFAOYSA-N 439.397 4.742 0 40 IJAB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)Nc1cccc(Oc2ccccc2)c1 8994558 ZOLOKBTUAZVGCY-QJOMJCCJSA-N 428.488 4.766 0 40 IJAB CN1CCC(N(C)C(=O)c2cc3c(-c4ccccc4)nn(-c4ccccc4)c3s2)CC1 9049535 SSQNOYNJVCHSRL-UHFFFAOYSA-N 430.577 4.920 0 40 IJAB CC1=Nc2ccccc2N=C(NC(=O)CSc2ncccn2)[C@H]1c1ccc(Cl)cc1 9341423 VQAMFNNALXKYQI-HXUWFJFHSA-N 435.940 4.958 0 40 IJAB COc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2Cc2ccccc2)cc1 9390776 HIEKWLMESZYOGF-UHFFFAOYSA-N 444.560 4.557 0 40 IJAB Cc1nc2c3ccccc3nc(S[C@@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)n2n1 9512117 JHWPZYUYLVWIDJ-KRWDZBQOSA-N 445.592 4.548 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccccc3)c3cc(OC)c(OC)cc3c2=O)cc1 9610720 JWQGZGAXOZHFPN-UHFFFAOYSA-N 443.499 4.697 0 40 IJAB O=C(CSc1ncnc2ccccc12)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9641409 IETQVWHFOJNFQX-UHFFFAOYSA-N 432.480 4.752 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)c1ccco1 9663401 LAGAADJTXGRGRE-UHFFFAOYSA-N 446.381 4.655 0 40 IJAB C[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)c2ccccc2[C@H]1c1cn(C)c2ccccc12 9668406 OKHUIZGOHVROBC-FYSMJZIKSA-N 427.479 4.890 0 40 IJAB Cc1ccc(-n2c(S[C@H](C)C(=O)N3CCCCCC3)nnc2-c2ccncc2)cc1C 9846813 DIIWLWBYGMJCDQ-LJQANCHMSA-N 435.597 4.829 0 40 IJAB COc1ccc([C@H](NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C(C)C)cc1 10128699 DCMKUKOOWBVXTO-ATIYNZHBSA-N 438.568 4.507 0 40 IJAB CCOc1ccc(N2C(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1 10273004 DPGVHJJCADQBOA-UHFFFAOYSA-N 426.469 4.560 0 40 IJAB COc1cccc(OCCSc2nc3ccccc3n2CC(=O)Nc2ccccc2)c1 12062305 XDVDFFQYNICSGE-UHFFFAOYSA-N 433.533 4.855 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1 12751883 KYFUDPBRSYKVQH-ZWKOTPCHSA-N 441.556 4.844 0 40 IJAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3Cl)ccc2N1 12824706 SMSPFQBYHFRADF-UHFFFAOYSA-N 428.897 4.818 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1 12871967 MZYHXRMRJDFBNJ-VQFGERMISA-N 431.916 4.751 0 40 IJAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccccc2)c1 13502274 ZNABVJNXDSAIJG-VWLOTQADSA-N 443.547 4.927 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(OC)c1 13690244 KQJPONIMXWXOAL-UHFFFAOYSA-N 426.538 4.609 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)cc1 13981243 UTLNUTCZSMSMNU-GIDUJCDVSA-N 442.924 4.801 0 40 IJAB CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c([C@@H](CC)OC(C)=O)cc(=O)oc12 14586071 CIJFRPODNXMJFU-SUMWQHHRSA-N 430.497 4.956 0 40 IJAB endogenous,in-man COCCOC(=O)c1c(C)n(CCc2ccc(OC)cc2)c2c1cc(O)c1ccccc12 15081759 PPBUJFVSLAGTSJ-UHFFFAOYSA-N 433.504 4.863 0 40 IJAB O=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(Cc2cccs2)CC1 18147765 RTOXVSGSVGCQGL-UHFFFAOYSA-N 447.482 4.912 0 40 IJAB Fc1ccc(-c2cnc3c(c2)[C@H](NCC2CC2)n2nc(-c4ccncc4)nc2S3)cc1 19336727 JZLATRPXUNVOGN-OAQYLSRUSA-N 430.512 4.552 0 40 IJAB O=C(CCOc1cccc(F)c1)N1CCC[C@@H]1c1nnc(-c2nccc3ccccc23)o1 19376437 YQSXVWIOFQPQDU-HXUWFJFHSA-N 432.455 4.557 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cc(C5CC5)n[nH]4)CC3)noc2n1 19452137 BJYVAFZQJDOWEN-UHFFFAOYSA-N 447.461 4.985 0 40 IJAB C[C@@H]1C[C@@H]1C(=O)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)CC1 19462906 YHWVSXZLZFUDOG-IERDGZPVSA-N 431.515 4.783 0 40 IJAB Cc1nc([C@H]2CCN(Cc3ccccc3)C2)nc2c1CCC(=O)N2CCCc1ccccc1 19695785 UCJSJXHCFBCEJW-DEOSSOPVSA-N 440.591 4.687 0 40 IJAB CC(C)NC(=O)c1cc([C@H]2CCN(C(=O)c3ccc4ncccc4c3)C2)nc2ccccc12 19761413 CQWPEVPQPNWTOI-FQEVSTJZSA-N 438.531 4.551 0 40 IJAB Cc1ccccc1CN1CCCC[C@@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 19764963 YMQBOPGLMLKNRK-XMMPIXPASA-N 432.543 4.890 0 40 IJAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 19886427 FRLDCHUFZMTBQM-UHFFFAOYSA-N 426.563 4.993 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c(C)c1 20449447 BBQWALJQXCQITL-KRWDZBQOSA-N 438.524 4.835 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1cccc(OCc3cccc(F)c3)c1)CC(O)=N2 20732351 DNZLVJNIOSXHAO-HXUWFJFHSA-N 429.455 4.812 0 40 IJAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 23119141 BZCPJNVESQRNLJ-UHFFFAOYSA-N 432.549 4.759 0 40 IJAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(Cl)cc2)s1 23200267 IMWFOPPOOXXEFB-UHFFFAOYSA-N 438.940 4.585 0 40 IJAB O=C(NCCC(c1ccccc1)c1ccccc1)NC1CCN(C(=O)c2ccccc2)CC1 24634147 GXKHBKBIJRSRJE-UHFFFAOYSA-N 441.575 4.813 0 40 IJAB Cn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(-c3ccccc3)csc2c1=O 33262621 FIDIRXYCJSOKMF-UHFFFAOYSA-N 443.500 4.671 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1C)C(c1ccccc1)=N2 35372567 MXNNZNJWCFKBEO-UHFFFAOYSA-N 434.609 4.689 0 40 IJAB O=c1c2ccccc2c(-c2nc(-c3ccc4c(c3)OCO4)no2)cn1-c1cccc(F)c1 38487259 WZHUNTRCPZVCPI-UHFFFAOYSA-N 427.391 4.576 0 40 IJAB Cc1cc(C)nc(SCC(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)n1 40049262 OOILPYSIEMAHLR-GOSISDBHSA-N 434.565 4.657 0 40 IJAB CC(=O)N(c1nc(COC(=O)COc2c(C)cccc2C)cs1)c1ccccc1F 40159290 GFDQILOATHIQAJ-UHFFFAOYSA-N 428.485 4.706 0 40 IJAB C[C@H]1Cc2ccccc2N1c1nc(N)c(C(=S)Nc2cc(Cl)cc(Cl)c2)c(=O)[nH]1 40385644 KURMCNPNUTXJBK-JTQLQIEISA-N 446.363 4.529 0 40 IJAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)cc1Cl 57486606 FLFRURACVFEAOU-UHFFFAOYSA-N 426.835 4.645 0 40 IJAB Cc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(C(F)(F)F)c3)n2)cc1 57486898 MWJJGRYBYGRAHK-UHFFFAOYSA-N 440.425 4.849 0 40 IJAB COc1cccc(CN(Cc2ccco2)[C@H](c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1 57614202 ZKWRDHCBHIAZKI-HSZRJFAPSA-N 449.530 4.961 0 40 IJAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)c1cnn(-c2ccc(F)cc2)c1C 58103675 DFJKZAXKOJCCIG-QGZVFWFLSA-N 434.515 4.895 0 40 IJAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)Nc1cccc(Cn2cccn2)c1 61750273 XKTDOTBDKZXNAD-UHFFFAOYSA-N 436.519 4.651 0 40 IJAB COC(=O)CC1=CC(SCC(=O)Nc2cccc(C)c2Cl)=Nc2ccccc2N1 64869511 YUTUVIYJPBBJAF-UHFFFAOYSA-N 429.929 4.923 0 40 IJAB O=c1c2ccccc2nc(SCc2cc(F)cc(F)c2)n1Cc1ccc2c(c1)OCO2 67259408 GJIWFWOFPQCCLR-UHFFFAOYSA-N 438.455 4.744 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cs1)c1ccc(F)cc1F 97987480 ZUZDKPZMOPFEDW-VCHYOVAHSA-N 439.443 4.759 0 40 IJAB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220709117 SMRLGUJNIDQUBC-FQEVSTJZSA-N 430.957 4.985 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 222471168 IPTSCLWHGMWARC-HTAPYJJXSA-N 430.976 4.613 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 222495533 NYDSCNSNJIRWFF-JTSKRJEESA-N 430.976 4.613 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(C)cc2)o1 223003528 BRMVZPSSGRGGLZ-RTWAWAEBSA-N 425.579 4.753 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 223096105 LJAIOFINPFMYON-GOSISDBHSA-N 447.044 4.948 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223692185 RZSJPNRAJHGJDG-UHFFFAOYSA-N 432.586 4.576 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223964067 PUPJHNQTPDLJQY-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 224030686 VRLHYOHNLRBVSV-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccc(F)c3)cc2)cc1 224086399 NGETWHLSJPFTKU-UHFFFAOYSA-N 444.553 4.621 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 224154729 YOINWZSZBOMKHH-AREMUKBSSA-N 446.566 4.843 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NCC(C)C)cc1 224197510 ZWVIZLGLEOZJIA-NRFANRHFSA-N 432.564 4.717 0 40 IJAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1 225027366 MMTIRIULCPAIHH-YADHBBJMSA-N 433.533 4.955 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225483955 FRZXNNIQDWJZIO-XMSQKQJNSA-N 430.589 4.781 0 40 IJAB O=C(c1cccc2ncccc12)N1CCO[C@@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257215546 CQQNBPZAIVHTKQ-RUZDIDTESA-N 427.479 4.573 0 40 IJAB CC(C)NC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccncc2)CC1 257288129 PSZFWEAIXYGBCB-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OC 408557845 QFIWWIKJKGAXLG-KRWDZBQOSA-N 428.735 4.898 0 40 IJAB Cc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 408621885 PUHOXBJHHUHFEV-UHFFFAOYSA-N 428.598 4.728 0 40 IJAB COc1ccccc1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 408627756 PJDYQJRJHXYOIH-UHFFFAOYSA-N 432.339 4.853 0 40 IJAB Cc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 409026786 YFEYGARQNBQEHM-UHFFFAOYSA-N 426.582 4.505 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 409258434 UCPRSABQVBPXPA-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1nn(CC(F)F)c(C)c1C(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1 546185821 IDZKMWXCAVIHOU-UHFFFAOYSA-N 438.906 4.733 0 40 IJAB O=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCc3ccccn3)CCC[C@H]2N1Cc1ccccc1 585261782 LNJZPXCSRNPCGM-ASUDMDKOSA-N 425.576 4.925 0 40 IJAB COc1ccccc1N1CC[C@H](CNC(=O)c2cc3ccc(Br)cc3s2)C1 1292611565 BGUWXJRVUNOPPO-CQSZACIVSA-N 445.382 4.929 0 40 IJAB COc1ccc(N(C(=O)c2ccc(C)cc2)S(=O)(=O)c2cccc3cccnc23)cc1 646768 FCCRAUHHDDSUOR-UHFFFAOYSA-N 432.501 4.588 0 40 IJAB COC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CC[C@H](C(C)(C)C)C2 668462 ATIBYIOEDJAUJT-AWEZNQCLSA-N 431.554 4.955 0 40 IJAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4O)c3n2)c1 883777 MBTPWXIUJRIOTH-UHFFFAOYSA-N 442.397 4.690 0 40 IJAB Cc1cccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2)c1 923053 HPMSMBNQGMJBNR-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB COc1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1 2635626 SWKIYZAPUUPZHV-QFIPXVFZSA-N 448.494 4.659 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 2704398 MTISPGVLQAHILE-GOSISDBHSA-N 433.489 4.526 0 40 IJAB CCCN(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc([C@@H](C)CC)cc1 3504184 VEIORJIZEUPHPL-HNNXBMFYSA-N 429.991 4.643 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1Cl 3569933 UEIWRVCMDIUZJM-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@](C)(C(=O)O)[C@@H]1C[C@H]1Nc2ccccc2C1=O 4707573 YUEVLHIQVRSRGA-LFJPDFRQSA-N 425.569 4.748 0 40 IJAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CC1=O 8752209 MPYZVMVAGZJJIT-IBGZPJMESA-N 427.504 4.644 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1c(C)nn(-c2ccccc2)c1Cl 8825658 MQWXCRAQXWUYBS-UHFFFAOYSA-N 433.339 4.567 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)s1 8827392 DCJJTFMJVAZLOX-GOSISDBHSA-N 437.908 4.919 0 40 IJAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1 8832528 CYUDAJHBQXCRIW-UHFFFAOYSA-N 443.975 4.828 0 40 IJAB O=C1Cc2cc(C(=O)CSc3ncnc4cc(-c5ccc(F)cc5)sc34)ccc2N1 8946061 QGBDKYIWEZOGQL-UHFFFAOYSA-N 435.505 4.967 0 40 IJAB CC(C)CN1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8952245 HFXWURVDXUAUAM-CJAUYULYSA-N 435.955 4.509 0 40 IJAB biogenic CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCC3)cc21 9119074 XEIBXGQBLKUIPX-UHFFFAOYSA-N 442.556 4.682 0 40 IJAB Cc1cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c(C)n1-c1nccs1 9125714 ZKYQMBYHVBHHDG-UHFFFAOYSA-N 438.365 4.875 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3c(C)cc(C)cc3C)ccc21 9167499 QEYFZANRWZPNAS-UHFFFAOYSA-N 430.570 4.574 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 9175738 NYSISGHLYBZQBM-BEFAXECRSA-N 441.984 4.826 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(OCc3c(C)noc3C)cc2)c1 9337776 DLUACJQMTQKMPW-HSZRJFAPSA-N 436.508 4.865 0 40 IJAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)CSC3)cc1OCC 9390978 WXXNJEKYXYKCSZ-UHFFFAOYSA-N 439.537 4.677 0 40 IJAB CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(Cl)cc1 9395111 SZQQFBZMJUGDQH-UHFFFAOYSA-N 431.005 4.796 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@H]1c1nc2ccccc2s1 9516655 NTLPCOVFFVIALL-INIZCTEOSA-N 427.913 4.611 0 40 IJAB COc1cccc(-c2nnc(S[C@@H](C(=O)N(C)C)c3ccccc3)n2Cc2ccco2)c1 9591569 GBMWPZDVPMDGMI-OAQYLSRUSA-N 448.548 4.517 0 40 IJAB CCCCCC(=O)Nc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1 9661729 SGELQFPVPSIRPC-UHFFFAOYSA-N 435.553 4.831 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4[nH]3)[C@H](c3ccco3)C2)cc1 9790260 XMGHCFROQQSLSJ-FQEVSTJZSA-N 432.505 4.635 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 9827910 JMTVFUODZDBIIP-UHFFFAOYSA-N 430.869 4.507 0 40 IJAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 10220702 UKOWZPPNNZQYQY-UHFFFAOYSA-N 439.320 4.659 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)sc2c1CCCC2 12062877 IUODIYLYSVKCDU-UHFFFAOYSA-N 425.506 4.779 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl 12361526 QNZDSUMIDUVYSO-LJQANCHMSA-N 425.312 4.728 0 40 IJAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2)CC1 12553156 AQXHTAHSMWCPOB-UHFFFAOYSA-N 446.601 4.799 0 40 IJAB Nc1nc2n(n1)[C@@H](c1cccc(Br)c1)C[C@H](c1ccc(Br)cc1)N2 12630717 UXVOVXQLKMWCKU-HUUCEWRRSA-N 449.150 4.532 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1C 12637219 MRKRMVQJSGZCIS-FQEVSTJZSA-N 440.594 4.663 0 40 IJAB O=C(NCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1ccc(Cl)cc1Cl 12813801 NCIQNGPGQTXDIV-MRXNPFEDSA-N 434.348 4.697 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 12849426 OTVGQJUOYZEYPF-BDJLRTHQSA-N 436.415 4.586 0 40 IJAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@@H]4CCC[C@@H](C)[C@@H]4C)c23)C1 13097105 YHJSWKLUVTWZPI-MJQMVNBJSA-N 428.646 4.885 0 40 IJAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c2ccccc2S1 13120143 FKCSQKAFHHLHCJ-HNNXBMFYSA-N 437.594 4.685 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1cccnc1 13141716 ZCDLFNPSKHFWTH-YVWKXTFCSA-N 435.597 4.671 0 40 IJAB CCN(c1ccc(OCC(=O)NC2CCCCCCC2)cc1)S(=O)(=O)c1ccccc1 13585060 ACAQFVLSRSCMGW-UHFFFAOYSA-N 444.597 4.510 0 40 IJAB COc1cc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)o2)cc(OC)c1OC 16943728 YQXUXBXXKLGMBN-UHFFFAOYSA-N 434.901 4.752 0 40 IJAB COc1ccccc1OC[C@@H](COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1 17197249 XQKVKEPGAZLAQW-FQEVSTJZSA-N 436.464 4.940 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 19235957 YREZQDQNYOVKIQ-IFMALSPDSA-N 435.593 4.843 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)c2ccccn2)C1 19528645 SEGCWYYWPNHBNM-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB Cc1cc(C(F)(F)F)c2c(C3CCN(C(=O)Cc4sc(C)nc4C)CC3)noc2n1 19569045 WWLAKQWSQBDASU-UHFFFAOYSA-N 438.475 4.572 0 40 IJAB CCn1nc2c(c1C(=O)N1CCC[C@H](c3ccc(Cc4ccc(F)cc4)cn3)C1)CCCC2 19690246 NOPMDHRQJSDDIB-NRFANRHFSA-N 446.570 4.927 0 40 IJAB Cc1nc([C@H]2CCN(Cc3ccc4ncccc4c3)C2)ncc1C(=O)Nc1ccccc1F 19757852 QOFRMZSZEVBUNP-FQEVSTJZSA-N 441.510 4.714 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1 19819275 PNTMLIYUVZRFJN-UHFFFAOYSA-N 442.302 4.609 0 40 IJAB Fc1ccc(-c2nnc(CSc3nc(-c4ccc(Br)cc4)n[nH]3)o2)cc1 19927908 PFJVDIVDAHOXJM-UHFFFAOYSA-N 432.278 4.716 0 40 IJAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc(OCc2ccccc2)cc1 19937642 ITLHRDBJLOROSU-UHFFFAOYSA-N 445.906 4.851 0 40 IJAB O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N(Cc1ccco1)Cc1cccs1 24459450 TXVCTBMTZSUUAL-UHFFFAOYSA-N 446.484 4.573 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccc(C)cc3)nc3ccccc3c2=O)cc1OC 24502347 UUVSNULGFIYHFR-UHFFFAOYSA-N 446.528 4.686 0 40 IJAB COc1cc(OC)c(NC(=O)CSCc2cc(=O)c3c(C)cc(C)cc3[nH]2)cc1Cl 33064091 YLENUOQALQKEQN-UHFFFAOYSA-N 446.956 4.687 0 40 IJAB CCc1ccc(OCc2nnc(SCc3cc(=O)c4cccc(F)c4[nH]3)n2CC)cc1 33067718 DPXACSYJRMIZBQ-UHFFFAOYSA-N 438.528 4.712 0 40 IJAB CCOC(=O)C1CCN(c2c(C(=O)c3ccc(C)cc3)cnc3ccc(OCC)cc23)CC1 36102750 AAKCNVVKYIKUMS-UHFFFAOYSA-N 446.547 4.952 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 36107336 MGRAJPOPIGYLNM-RTWAWAEBSA-N 437.005 4.788 0 40 IJAB CCNC(=O)c1cccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c1 36660148 SCWFTNHMQCUKCX-UHFFFAOYSA-N 431.323 4.549 0 40 IJAB COc1cc(CN[C@@H](c2ccccc2F)c2nccn2C)cc(Cl)c1OC(F)F 40091398 OIPPSINEJBPKFN-KRWDZBQOSA-N 425.838 4.702 0 40 IJAB Cc1cccnc1Nc1nc(-c2sc(NC(=O)C[C@H]3CCCCO3)nc2C)cs1 40556450 WSEWZTYGCDFMIE-CQSZACIVSA-N 429.571 4.920 0 40 IJAB Cc1cc(N(C)C)ccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44320496 WWVMCTQPAHWXFP-VWLOTQADSA-N 444.531 4.595 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3c(C)oc(C)c3Br)n2)cc1 48300006 YMTLRGWHSAOHAC-UHFFFAOYSA-N 434.315 4.993 0 40 IJAB COc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3C)cc1OCc1ccc(F)cc1 49546196 FCUZIDUYWFRQHJ-OAQYLSRUSA-N 427.501 4.879 0 40 IJAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)/C(=C/c1ccccc1)c1ccccc1 59344176 PDLIFGOWQCWDSL-UWODKOOBSA-N 426.516 4.775 0 40 IJAB Cc1cc(NC(=O)N2CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)ccc1Br 65588683 KACPXJFQVCTQKS-HNNXBMFYSA-N 440.382 4.868 0 40 IJAB Cc1cccc(N2C(=O)N[C@H](CCC(=O)Nc3ccc(OCC(C)C)c(Cl)c3)C2=O)c1 72271419 BNTCZYMRXHSJPP-LJQANCHMSA-N 443.931 4.527 0 40 IJAB CN1C(=O)Cc2cc(-c3csc(C4(NC(=O)c5ccccc5)CCCCC4)n3)ccc21 72294557 YGLAMPAAXICYBI-UHFFFAOYSA-N 431.561 4.918 0 40 IJAB O=S(=O)(c1ccc(Br)cc1)N(CCc1cccs1)Cc1ccco1 77184028 GOYXMQKPERNZGT-UHFFFAOYSA-N 426.357 4.537 0 40 IJAB COc1ccc2nc(C(=O)Nc3nccn3Cc3ccc(Br)cc3)ccc2c1 79071970 IDFWMNCSPLMHSQ-UHFFFAOYSA-N 437.297 4.503 0 40 IJAB O=C(Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)c1cc2ccccc2oc1=O 84594794 CEVLYHZOWMIHNU-UHFFFAOYSA-N 441.270 4.562 0 40 IJAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)cc21 96316517 LIYMWVGXVDNZCP-AWEZNQCLSA-N 430.489 4.558 0 40 IJAB Cc1ccc(-n2nc3c4cc(C(=O)N[C@H](C)c5ccc(F)cc5)ccc4[nH]cc-3c2=O)cc1 101282047 MHKUXULDANXEIX-MRXNPFEDSA-N 440.478 4.757 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195530668 APDHZTJOKCUNND-YAMSLAJTSA-N 434.915 4.823 0 40 IJAB CN(c1cccc(C(=O)NCc2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1 222889589 VLQZFXHZLOYXPN-UHFFFAOYSA-N 430.529 4.595 0 40 IJAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 222954611 BOEDIWZTQPPHLT-MRXNPFEDSA-N 440.590 4.919 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 223222582 FMNVTPWKFZOURP-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223322863 LUTNSABCKBNJIU-WUMKDDEVSA-N 449.576 4.892 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223369980 RPXUANJQGSOXLX-LJQANCHMSA-N 437.367 4.542 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)c1 223782541 WNPAEIGWOIPHJC-QFIPXVFZSA-N 436.596 4.775 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223805781 IHNRDOIZWABOJV-OAQYLSRUSA-N 436.596 4.973 0 40 IJAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 224197718 MPQWOUGSJCCFJE-DNQXCXABSA-N 425.561 4.812 0 40 IJAB CCOc1ccc(NC(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)cc1 224330568 IRCLQGZRGIDGLD-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 224518917 JCHSJYBLRVEPCH-QHCPKHFHSA-N 442.625 4.508 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(Cl)c3)cc2)c1 224570537 TWDTUZWZMZGWAF-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 224698171 YNFLNDBSOYVBKQ-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CCCOCc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OCC 224709524 JTFNRTBSADSBNV-UHFFFAOYSA-N 430.976 4.936 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 224741158 BCZKEDKOAFERHW-JOCHJYFZSA-N 430.589 4.888 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)c1C 224744359 MFFHDTKIQJNQMN-UHFFFAOYSA-N 436.577 4.740 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)ccc1F 224889908 OVUDKSDYAYPIAA-DHIUTWEWSA-N 429.524 4.892 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225456739 ZVRMVJOREATQMJ-DLBZAZTESA-N 435.395 4.910 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 225592897 XYHXMKWNUUYFJW-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 225615052 PBPKHCJPKHQBAW-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225740821 CGJSVMCVYDPWBY-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB CCc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(C)cc2)cc1 408549393 YUAMVZFABIEMMX-UHFFFAOYSA-N 444.503 4.670 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(C)c(C)c3)S(C)(=O)=O)ccc21 408630137 OEQHGBDADBMSFP-UHFFFAOYSA-N 449.576 4.836 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)c1 408693867 ACPKDMCTCJZVND-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)c1 409153359 HUKVBNWBVAGLDS-MJGOQNOKSA-N 430.618 4.613 0 40 IJAB O=C(NC1(c2nc(C3CCCC3)no2)CCOCC1)[C@H](F)c1ccc(C(F)(F)F)cc1 585141853 GVCYHLQZBPSMFT-MRXNPFEDSA-N 441.425 4.579 0 40 IJAB COc1cccc(CN2CCc3nc(C(=O)Nc4ccc(Cl)cc4)sc3CC2)c1 1203821140 NYIYGCCBUKSLAQ-UHFFFAOYSA-N 427.957 4.658 0 40 IJAB Cc1ncc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)s1 1561890816 XFKINCDYKFDLIJ-GOSISDBHSA-N 437.384 4.624 0 40 IJAB CC(C)(CNC(=O)Nc1nnc(C2CCOCC2)s1)c1ccc(C(F)(F)F)cc1 1625267201 QPXTZTIWPFJEAT-UHFFFAOYSA-N 428.480 4.550 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1C 1346308 WEACWHVPKQGWNU-UHFFFAOYSA-N 431.565 4.980 0 40 IJAB CCCCc1cc(=O)oc2c(C)c(OC(=O)CCNC(=O)OCc3ccccc3)ccc12 2094097 FWEWSJCUHUNSMM-UHFFFAOYSA-N 437.492 4.666 0 40 IJAB biogenic O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)Nc1ccc(Cl)cc1F 2625485 UEKNGVILKFMGCO-UHFFFAOYSA-N 427.288 4.560 0 40 IJAB Cc1cc(C(=O)COC(=O)C(c2ccccc2)c2ccccc2)c(C)n1C[C@H]1CCCO1 2630013 SCVKUVPXJQDSSJ-HSZRJFAPSA-N 431.532 4.842 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1C 2644656 DSZMWBFECPVROI-UHFFFAOYSA-N 445.544 4.817 0 40 IJAB CCCCOC(=O)c1ccc(N[C@@H](NC(=O)c2ccccc2)C(=O)c2cccs2)cc1 2672387 NDQBTKKRDMWRQM-QFIPXVFZSA-N 436.533 4.756 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1C 3328668 VHYVQPYHNURJFM-UHFFFAOYSA-N 440.304 4.979 0 40 IJAB COc1cccc(NCc2nnc(SCC(=O)c3ccc[nH]3)n2C2CCCCC2)c1 6589766 VVPDIVOSLVEIQA-UHFFFAOYSA-N 425.558 4.707 0 40 IJAB CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(C)=O)cc1)C(Cl)(Cl)Cl 8440238 AODKWGZBOYZKPF-HNNXBMFYSA-N 438.808 4.568 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3Sc3ccccc3)C2=O)c1 8451833 WLLGBRLJRFMGFK-QNGOZBTKSA-N 443.528 4.678 0 40 IJAB COCCCNC(=O)c1c(NC(=O)Cc2coc3cc(C)ccc23)sc2c1CCCC2 8611957 YFCOTUKFWFBBAL-UHFFFAOYSA-N 440.565 4.629 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(F)cc3)c3nc4ccccc4nc23)cc1C 9209629 LFLIVNJSAFNNFJ-UHFFFAOYSA-N 446.507 4.745 0 40 IJAB O=C1OC(c2ccc(F)cc2)=N/C1=C1/C=C(c2ccc3c(c2)OCCO3)Oc2ccccc21 9340277 VUJQTAOHLLQKMO-CLCOLTQESA-N 441.414 4.745 0 40 IJAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4ccc(C(C)=O)cc4)ccc23)cc1 9348590 FGAOJISCWYLAJK-UHFFFAOYSA-N 443.455 4.689 0 40 IJAB biogenic Cc1ccc(C)c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c1 9632691 OZSREBGBVVUKMQ-UHFFFAOYSA-N 446.334 4.959 0 40 IJAB COc1ccc(-c2cc(=O)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3o2)cc1 9660223 TVTUMTWOYDSDDO-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic O=C1OCC[C@@H]1Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1 12557410 AWLIMMBMGZQEEY-HNNXBMFYSA-N 437.468 4.796 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 12636911 FXKSCGZIRMBCBF-FQEVSTJZSA-N 440.594 4.745 0 40 IJAB CCOC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1cccc(C(F)(F)F)c1 12640156 MHTKJWYQNHVDRH-INIZCTEOSA-N 434.443 4.877 0 40 IJAB CCOc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)cc(Br)c1OC 12912092 KVAHCOZRYIBNKW-UHFFFAOYSA-N 432.358 4.951 0 40 IJAB O=C(CSc1nnc2n1CCCCC2)N1N=C(c2cccs2)C[C@H]1c1cccs1 13110086 ULLCDDPBDAOXRX-HNNXBMFYSA-N 443.623 4.598 0 40 IJAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2cccc(F)c2)cc1OC 13127736 OHUKYYGIBCBZQR-IBGZPJMESA-N 439.512 4.694 0 40 IJAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(I)cc1 13595804 WUGYKMITPVACCU-UHFFFAOYSA-N 443.697 4.552 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 13671052 JJBODTQEMBNKFR-MHZLTWQESA-N 444.600 4.866 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)Oc1ccccc1Cl 13870856 OYSBGPDMLJLEOZ-CQSZACIVSA-N 446.960 4.831 0 40 IJAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N[C@H](C)c1ccccc1Cl 14109563 ZDTZXVRFTXRXFE-OAHLLOKOSA-N 441.984 4.834 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)c1 17098414 UTNYUOCGAAVQQJ-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB CCOc1ccccc1NC(=O)NCCCCCCNC(=O)Nc1ccccc1OCC 19015556 AXZKFDCUMKPAJD-UHFFFAOYSA-N 442.560 4.988 0 40 IJAB COc1ccc(OC[C@H](O)CNCC2(N3CCCCC3)CCCCC2)c(C(C)(C)C)c1 19360366 CPQOFYKAQAVQAM-OAQYLSRUSA-N 432.649 4.511 0 40 IJAB CCCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(Cc2cccc(C)n2)C1 19503557 RDAIIKONXRQEEB-MUUNZHRXSA-N 442.607 4.803 0 40 IJAB COc1ccc(OC)c(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1 19568879 QLFUYOZBQSCVLR-AWEZNQCLSA-N 435.446 4.947 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)nc(C2CC2)n1 19592102 OAWDDEWFLTZHTK-QFIPXVFZSA-N 425.536 4.520 0 40 IJAB CCn1c(CN2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccccc2)nc2ccccc21 19689349 VZJVJULHDACBLP-QHCPKHFHSA-N 426.568 4.916 0 40 IJAB CCc1nn2c(C)c(C(=O)Nc3ccc(C)cc3C)nnc2c1-c1ccc(OC)c(OC)c1 20797599 BZLVTHAYLOLGIT-UHFFFAOYSA-N 445.523 4.548 0 40 IJAB CN(C(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)C1CCCCC1 22532706 BSASVSFFMFWVLW-UHFFFAOYSA-N 434.989 4.711 0 40 IJAB Cn1ccnc1[C@H](NC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)c1ccccc1 23054920 XSORBIGTYAJHBR-RAFMOHDBSA-N 427.639 4.628 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)/C=C/c1cc(Br)ccc1F 24395395 ANQRWIFGZAPZIG-JXMROGBWSA-N 428.305 4.505 0 40 IJAB Cn1c(CSc2nc3ccccc3s2)nn(CN2CCCc3ncccc32)c1=S 24760743 KYZAMGSCFSHJAZ-UHFFFAOYSA-N 440.623 4.658 0 40 IJAB CCCc1noc(CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)n1 25048392 FNUWLWYFIVICJE-UHFFFAOYSA-N 442.566 4.606 0 40 IJAB O=C(NCc1ccccc1Cn1ccnc1)c1ccccc1-c1ccc(Cn2cccn2)cc1 32907946 QMJGIKDQLOSGME-UHFFFAOYSA-N 447.542 4.773 0 40 IJAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1-c1noc(C(C)(C)C)n1 33013426 OIPBMPWWUGZVHF-UHFFFAOYSA-N 449.960 4.517 0 40 IJAB O=C(Nc1ccccc1Br)c1ccccc1NS(=O)(=O)c1ccccc1 33768859 XIKXXSFUYTYJEO-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB O=C(Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1)c1ccccc1C(F)(F)F 35598032 YJECYZZCUDRKKQ-UHFFFAOYSA-N 440.469 4.675 0 40 IJAB CCOC(=O)Cc1csc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)n1 36801888 QTKRRCWNGQWISX-UHFFFAOYSA-N 447.607 4.720 0 40 IJAB Cc1nc(S)sc1CC(=O)N(C)[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 40040450 IEECDGYOFIDODB-HNNXBMFYSA-N 425.579 4.755 0 40 IJAB CCCN(Cc1ccccc1)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 40160491 ULUBFQVGCDDADG-UHFFFAOYSA-N 441.622 4.535 0 40 IJAB Cc1c(C(=O)N2CCC(Oc3nc4c(F)cccc4s3)CC2)cnn1-c1ccccc1 49432224 OBXUWRQCLCBYOO-UHFFFAOYSA-N 436.512 4.613 0 40 IJAB CC[C@@H]1CCc2nc(NC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)sc2C1 59318397 OJGIATIHJWSDJZ-GFCCVEGCSA-N 435.475 4.818 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1 67209262 GBPMTSMSUSESMB-UHFFFAOYSA-N 449.557 4.689 0 40 IJAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CCOc3ccc(Cl)cc3)c3ccccc32)s1 68713275 MYIWBJKOQDRXIL-HSZRJFAPSA-N 441.936 4.596 0 40 IJAB CCc1nnc(Nc2cccc(C3CCN(Cc4c(OC)cccc4OC)CC3)n2)s1 72376171 SJDFNNRWROMVIN-UHFFFAOYSA-N 439.585 4.636 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc4ccccc4c3)cc2)cc1 89365277 IYKFOXHYGYDAEQ-UHFFFAOYSA-N 447.512 4.893 0 40 IJAB Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Cl 95929310 VHRLQHUMNVKTDK-QFIPXVFZSA-N 432.911 4.610 0 40 IJAB O=C(CCCc1ccccn1)Nc1cc(NC(=O)CCCc2ccccn2)c(F)cc1F 95965885 YZMNUVHLQCMHJG-UHFFFAOYSA-N 438.478 4.678 0 40 IJAB COc1ccc(-c2nc3ccc(NC(=S)NC(=O)c4ccccc4)cc3o2)cc1OC 98086941 GQPXLOGOBUZUAW-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB CCOC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 113885478 YXBVBGPBGIZXCB-UHFFFAOYSA-N 440.707 4.544 0 40 IJAB CCOc1cc(-c2nnc(N)o2)cc(Br)c1OCc1ccc(F)cc1Cl 216824968 CRUHHDGCTVAEKH-UHFFFAOYSA-N 442.672 4.852 0 40 IJAB CCC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H](c3ccccc3C)CC2)c(C)c1 219306425 IVCLLGPHHMJAEB-FQEVSTJZSA-N 432.611 4.521 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 222445328 XJFBGIBBCPDYIO-DEOSSOPVSA-N 432.564 4.859 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223506082 UCGXLGQJXGKWMR-DNQXCXABSA-N 425.561 4.748 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](C)c3ccccc3)c2)cc1 224069188 FPXWATHTFDPHTN-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(C)C 224151540 RNXWGSNYMWSPSJ-UHFFFAOYSA-N 444.597 4.565 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1 224269095 WGIFRCZVROHSHM-RUZDIDTESA-N 436.596 4.857 0 40 IJAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 224561122 YKIWYLKCJOZDQP-HNNXBMFYSA-N 430.913 4.547 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3Cl)cc2)c1 224566544 HTFRAHPSXMUHQI-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COCc1ccccc1 224745565 PRCKQQOETHCKSL-UHFFFAOYSA-N 449.547 4.792 0 40 IJAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224773056 RRJBAHXENAICOB-UHFFFAOYSA-N 449.016 4.925 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(F)c2)S(C)(=O)=O)cc1 224801327 NRWWEFQSZREQCC-GOSISDBHSA-N 434.577 4.738 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(C)c(N3CCCC3=O)c1)CC(C)(C)O2 225684264 XRZKVFUOMUYFPB-IBGZPJMESA-N 439.581 4.719 0 40 IJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(I)cc1 225722083 UJBQSWQZMWFHNQ-IBGZPJMESA-N 435.305 4.966 0 40 IJAB CC(C)[C@H]1O[C@H]2c3cc(CCNC(=O)OC(C)(C)C)ccc3OC(C)(C)[C@@H]2C[C@H]1C(=O)O 257315789 VCTJDGRRZHAICH-UKAVVXHISA-N 447.572 4.728 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 408546852 GXFICINSXYBDLR-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2F)cc1NC(=O)c1cccc(Cl)c1 408559874 NEMXGPOIFYBUKR-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 408669903 XIILBUPCPQZNAE-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CCOC 409103837 HGVMWLXQINYLIP-UHFFFAOYSA-N 444.988 4.847 0 40 IJAB Cc1ccc(C(=O)[C@H](OC(=O)CCS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 409179426 NFMHHMCZWBJTBP-RUZDIDTESA-N 436.529 4.635 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OC(C)C)c3)C(=O)[C@@H]21)c1ccccc1 409367563 AMBVPDBBKFGMGK-HTDNTCHWSA-N 427.500 4.647 0 40 IJAB CCN1CCN(Cc2cc(C)cc(C)c2)CCOc2ccccc2Oc2ncccc2C1=O 643572047 VSJLGTNAALYIOL-UHFFFAOYSA-N 445.563 4.847 0 40 IJAB CCc1nc(S(=O)(=O)N(CC)[C@H](C)Cc2ccc(C(F)(F)F)cc2)cn1CC1CC1 1213183783 HOAUJRKBOBOWJO-OAHLLOKOSA-N 443.535 4.516 0 40 IJAB Cn1ncc(Br)c1N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 1857794298 YJNCADCXFPFHBN-UHFFFAOYSA-N 444.285 4.663 0 40 IJAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccnc1-c1cncs1)[C@H]3Cc1ccccc1 2037784265 MIOVFGULEMGNNI-XSLDXSAWSA-N 444.604 4.562 0 40 IJAB Brc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 633941 VBJCFRBXAOWCOU-HZPDHXFCSA-N 434.135 4.949 0 40 IJAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1 674846 OUULOMTZXUBWJE-WOJBJXKFSA-N 444.457 4.824 0 40 IJAB CCOC(=O)c1c(N)oc2c(-c3ccc(F)cc3)c3c(C(=O)OCC)c(N)oc3cc12 718938 CLPHSOPBEOLHDK-UHFFFAOYSA-N 426.400 4.503 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccnc2)cc1 875812 XMEIZGDAGMQFSQ-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 916730 LLOKWYIGOVNCMP-HZPDHXFCSA-N 437.009 4.720 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCc3ccccc3)cc2c1 916787 PORQAUKSTKRDST-UHFFFAOYSA-N 445.588 4.803 0 40 IJAB O=C(CSc1nnc(-c2ccccc2O)n1CCc1ccccc1)Nc1ccc(F)cc1 1223697 IJHOGICDJSRSCI-UHFFFAOYSA-N 448.523 4.763 0 40 IJAB CC(C)Sc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 1660351 BCCODQAIESLSNR-UHFFFAOYSA-N 436.318 4.550 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)N(C(=O)C1CCCCC1)c1ccc2oc(=O)sc2c1 1926423 YZVAEDHJAMFTNC-UHFFFAOYSA-N 449.525 4.604 0 40 IJAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)CCCNC(=O)OCc3ccccc3)c12 2095481 ASLACELPQSXZLV-UHFFFAOYSA-N 437.492 4.666 0 40 IJAB biogenic Cc1c(OCC(=O)OC(C)(C)C)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 2138036 GKRMCMXDLQSTJE-UHFFFAOYSA-N 434.444 4.595 0 40 IJAB biogenic Cc1nn(-c2ccccc2)c2sc(C(=O)NCCOC(=O)c3ccc(Cl)cc3)cc12 3214383 VEAYILTUGFEXFD-UHFFFAOYSA-N 439.924 4.636 0 40 IJAB Cc1nc(SCC(=O)Nc2ncc(Cl)cc2Cl)c2c3c(sc2n1)CCC3 3255882 LXKNYCZJQIVXTK-UHFFFAOYSA-N 425.366 4.921 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1 3328565 GQBWFEFZIHJKRK-WYMLVPIESA-N 437.499 4.906 0 40 IJAB O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1 3450760 PYJOOGFHIVIUOM-UHFFFAOYSA-N 440.908 4.817 0 40 IJAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 8687094 XMBRZLOZVLWCPV-VWLOTQADSA-N 447.604 4.823 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1C 8727604 DNUQBAQBFGANHB-UHFFFAOYSA-N 437.613 4.666 0 40 IJAB COC(=O)C1=NN(c2ccccc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8867206 ZEPPXJVXEBXLCQ-DEOSSOPVSA-N 428.517 4.781 0 40 IJAB Cc1cc(C)cc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1 8903764 JLUCRTNLWZDKEA-UHFFFAOYSA-N 427.551 4.605 0 40 IJAB CCOc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O 8917150 VAQAARJKELSSAH-JOCHJYFZSA-N 431.444 4.544 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)s1 8961482 NHMVEPXTBFYEBL-UHFFFAOYSA-N 428.535 4.802 0 40 IJAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c(C)c1 9172498 WEBMTEHJLHNZBV-UHFFFAOYSA-N 444.597 4.820 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccnn2C2CCCC2)[C@H]1c1ccc(OC)cc1 9463362 KEFWOKCAQOPUPN-ZJSXRUAMSA-N 438.572 4.725 0 40 IJAB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1F 9480050 SNKZOXAZAJQWAZ-UHFFFAOYSA-N 425.467 4.801 0 40 IJAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc(Cl)cc4)C3=O)c2cc1C(C)C 9664571 BFKQKOVWOQEDNU-XMMPIXPASA-N 438.911 4.845 0 40 IJAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC[C@H]1c1nc2ccccc2[nH]1 9883228 CADAGOBMNTVVDM-HNNXBMFYSA-N 429.851 4.761 0 40 IJAB COc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccccc2Cl)cc1OC 10076696 JWRJZUNMPDYNCT-UHFFFAOYSA-N 438.871 4.509 0 40 IJAB CC(C)N(C(=O)Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21)C(C)C 10459203 KFISMTLOTQDYMG-UHFFFAOYSA-N 449.620 4.968 0 40 IJAB COc1ccc(C(=O)CSc2nc(CC(=O)Nc3ccc(F)c(F)c3)cs2)cc1 11695020 BRUMTALOIFURRJ-UHFFFAOYSA-N 434.489 4.586 0 40 IJAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2cccc(OC)c2)cc1 11758395 DYGAREIGYYLBDC-UHFFFAOYSA-N 446.459 4.720 0 40 IJAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@@H](c2nc3ccccc3cc2N)C1 12088075 CKYUOENOLDUCAN-QGZVFWFLSA-N 429.549 4.664 0 40 IJAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC 12292200 RVVOBUDLGGDVSS-RUZDIDTESA-N 433.504 4.509 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(F)cc1 12636297 OLSPTGUAVIEQQM-LJQANCHMSA-N 444.557 4.576 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1 12736422 QZDPPEAPRHHINN-UHFFFAOYSA-N 432.307 4.644 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCCOc2ccccc2F)cc1 14077333 ZFSNMTGQKUZTMI-UHFFFAOYSA-N 438.524 4.674 0 40 IJAB COC[C@@H](C)n1c(SCc2cc(-c3ccc(OC)cc3)no2)nc2ccccc2c1=O 14084589 FBURWKOBGDQQKW-OAHLLOKOSA-N 437.521 4.560 0 40 IJAB CCOc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccc(F)cc1 16688488 PWVQGFIQBUCQHK-UHFFFAOYSA-N 439.369 4.607 0 40 IJAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2Cl)N2C(=O)[C@H](C)SC2=N1 16733893 IFFCNASMZGPEQY-ZBEGNZNMSA-N 427.353 4.841 0 40 IJAB O=C(CCc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCCc1ccccc1 16849160 MNVPCURTXYTMFG-UHFFFAOYSA-N 428.945 4.732 0 40 IJAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCN2C(=O)c2nccc3ccccc23)n1 19689397 FOQCWYOVHFFFKJ-JOCHJYFZSA-N 441.510 4.874 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@H]3CCCCN3Cc3ccc4ncccc4c3)nc21 19740958 NNXUKUFIZBDDAT-HSZRJFAPSA-N 429.568 4.750 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCCN2C(=O)CCC2CCCC2)nc1C 19755443 SSJNWAKNFBXBMK-NRFANRHFSA-N 436.556 4.680 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc1 20483403 CVEUKAVFSIUVPX-INIZCTEOSA-N 428.941 4.940 0 40 IJAB Cc1ccc(N2C(=O)N(Cc3cc(F)cc(F)c3)c3ccccc3S2(=O)=O)cc1F 21657717 MGXXFHVXZZKXRY-UHFFFAOYSA-N 432.423 4.748 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCc3nc(-c4ccccc4OC)no3)o2)cc1 22025479 BFNRASKRFKYGOK-UHFFFAOYSA-N 437.525 4.934 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 23224756 FEFMLCGFAXNKIY-XMMPIXPASA-N 436.983 4.877 0 40 IJAB Cc1cc(C(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c(C)n1CCc1ccc(F)cc1 24988102 MPDILDYNKZSLPN-HXUWFJFHSA-N 426.315 4.797 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(F)cc3)c2C)cc1 30853964 GWZLSXXIMHWTJI-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB CC(C)CC1=NN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1 32100763 YXCIHGMGZOBDAP-QFYYESIMSA-N 427.250 4.646 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cc1csc(NC(C)=O)n1 32751552 JCTSNTQSMTWIFL-UHFFFAOYSA-N 431.583 4.773 0 40 IJAB O=C(NC1CC1)c1ccc(Cn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1 33058648 IRKVVOCQMUJRRL-UHFFFAOYSA-N 441.556 4.629 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(OCC(=O)Nc4ccc(F)cc4)c3)no2)cc1 33327412 OWLCDRICIRYZEA-UHFFFAOYSA-N 433.439 4.959 0 40 IJAB CC(C)c1ccccc1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 34930114 GZUZJIBZHURGIA-SANMLTNESA-N 444.619 4.957 0 40 IJAB O=C1N[C@@]2(CCC[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]32)NN1c1ccccc1 36380300 UBLXJJQOWTZNHB-GWZVJQKXSA-N 426.520 4.779 0 40 IJAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)Cc2cc(=O)n3cccc(C)c3n2)c1 40051375 ZLFBQBDCLZERTN-HXUWFJFHSA-N 440.547 4.725 0 40 IJAB Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40087692 CXWOCWPRPABHDO-UHFFFAOYSA-N 436.418 4.865 0 40 IJAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc(C)cc1)C3 55396226 LJCJQCMZDANMLC-UHFFFAOYSA-N 435.520 4.566 0 40 IJAB CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O 57425125 BCTTTWPAFZKUOV-UHFFFAOYSA-N 427.473 4.618 0 40 IJAB CCOc1ccc(CN2CCC[C@@](Cc3cc(-c4ccccc4)no3)(C(=O)N(C)C)C2)cc1 57775181 QJSXPVFTHKDHME-MHZLTWQESA-N 447.579 4.653 0 40 IJAB O=C(Nc1cccc(OCc2cccc(F)c2)c1)N(C[C@H]1CCCO1)C[C@H]1CCCO1 58441268 XVFLWCMZDXGGQK-DHIUTWEWSA-N 428.504 4.597 0 40 IJAB COCCn1ccc2c(NC(=O)c3cn(CCC(C)C)c(=O)c4ccccc34)cccc21 72324810 BHJNVFKVHCLANM-UHFFFAOYSA-N 431.536 4.901 0 40 IJAB biogenic Cc1ccnn1[C@@H](C)C(=O)N1CCC[C@@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 72390265 XIQRYSYUTGMHCB-LSDHHAIUSA-N 449.477 4.837 0 40 IJAB CN(Cc1cccc(C(F)(F)F)c1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 83864132 KWWNYRFLAVBEPE-UHFFFAOYSA-N 430.474 4.852 0 40 IJAB O=C(/C=C/c1cc(Br)ccc1F)N1CCC(c2c[nH]c3ncccc23)CC1 84445820 UICFWKMBEJXACL-ZZXKWVIFSA-N 428.305 4.884 0 40 IJAB CC1=C(CC(=O)Nc2cnn(C)c2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 95480662 YMFRMDBTSNRJFK-SEJSTGAISA-N 435.524 4.653 0 40 IJAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)c1ccc(OCc3ccccc3)cc1O2 96341532 KYNUNTVFVCXTPZ-NRFANRHFSA-N 425.525 4.851 0 40 IJAB CCOc1ccc(/C=C\C(=O)N(Cc2ccoc2C(=O)OC)[C@H](C)c2ccccn2)cc1 97295162 SAKQRQISHITVCX-ADYSOMBNSA-N 434.492 4.663 0 40 IJAB O=C(Nc1ccccc1Cl)Nc1snnc1C(=O)N1CCCC[C@@H]1c1cccnc1 101377029 MHLAHUYIBJKKMR-MRXNPFEDSA-N 442.932 4.598 0 40 IJAB Cc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1C 107632399 RLUWJZQQKWYVRQ-UHFFFAOYSA-N 435.760 4.668 0 40 IJAB O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)NC(c1ccccc1)c1ccccc1 206845875 PBJOKSGQFPDBPT-JOCHJYFZSA-N 440.503 4.634 0 40 IJAB C[C@@H]1CN(Cc2ccc3oc(-c4cccc(I)c4)nc3c2)C[C@@H](C)O1 216839829 IOSLKOUPABJATC-ZIAGYGMSSA-N 448.304 4.709 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220697721 DKXMJTZNNYMXEH-AUUYWEPGSA-N 443.396 4.724 0 40 IJAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1N1CCCCS1(=O)=O 222565114 VDVFRTJZBRWDIT-UHFFFAOYSA-N 448.588 4.768 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 222666816 WDHMFHDFQYIYCI-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCOC)o2)cc1 223070726 MXUVITARRLDJLO-XZOQPEGZSA-N 437.565 4.749 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223134737 CIMKQTWPIOAHND-QFIPXVFZSA-N 426.626 4.950 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 223868216 PDUOMKLPMGDHKO-DHIUTWEWSA-N 430.508 4.894 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1NC(=O)C(C)C 224085559 KTJLVJVKRVRUEX-PKTZIBPZSA-N 447.608 4.809 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccccc1Cl 224107325 YKWLQNRMHRAFGQ-LJQANCHMSA-N 426.988 4.791 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(C)c(C)c1 224294090 CXEIYOQMXQXIFF-UHFFFAOYSA-N 448.538 4.993 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c1 224567141 GWGTYSVGUXNIFQ-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224803951 WNXLVOFNMCXRGK-SFHVURJKSA-N 433.017 4.907 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 225003570 RCSKITZFZASCDM-GOSISDBHSA-N 444.978 4.930 0 40 IJAB O=S(=O)(Nc1nnc(SCc2ccccc2)s1)c1cc(Cl)ccc1Cl 225165357 UEHFNDOSXFDUMI-UHFFFAOYSA-N 432.379 4.938 0 40 IJAB CCCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 225198829 KDEVLPXOYPRZAO-MOHJPFBDSA-N 448.588 4.975 0 40 IJAB COc1ccc(CCC(=O)NCc2cccnc2-c2cccs2)cc1Br 225760198 XPGQFDZMBJFGLU-UHFFFAOYSA-N 431.355 4.830 0 40 IJAB CCOc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1Cl 231423458 GOOZEHIAWPNNHV-UHFFFAOYSA-N 449.787 4.556 0 40 IJAB O[C@H](COCC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 252507072 XGYSHEBVTIRMJH-WHHDSKRTSA-N 448.651 4.597 0 40 IJAB Cc1c(C(=O)N2CCO[C@@H](c3ccc(Nc4ccccn4)cn3)C2)oc2ccc(F)cc12 257245599 IQGOFLOEPNWCSS-OAQYLSRUSA-N 432.455 4.628 0 40 IJAB O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1OCc1ccc(Cl)cc1 257283240 OXKVLADNSDTCIE-UHFFFAOYSA-N 436.316 4.691 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)NC(C)C 408601387 GHTBCOYUOZOBSE-UHFFFAOYSA-N 434.867 4.606 0 40 IJAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(Cc3ccccc3)cc2)CC1=O 408673032 WEBQEVNIMHXYOF-LJQANCHMSA-N 435.907 4.898 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)NC[C@H](c2cccc(C(F)(F)F)c2)N(C)C)cc1 1681849056 ZWLQKSARZCPCMU-LEWJYISDSA-N 435.490 4.863 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 884820 ZSCOWKCBJYETIV-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n12 929753 HOPKWHSPUIJFTI-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O 1051667 DTYKIKJMXCRNRH-UHFFFAOYSA-N 425.469 4.863 0 40 IJAB O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1sc2cc(Cl)ccc2c1Cl 2353720 DQAHQOHSDHDRFX-UHFFFAOYSA-N 437.333 4.505 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3ncnc4ccccc34)cc2)cc1 3322068 OOTYZCJGRJLBSF-UHFFFAOYSA-N 444.516 4.622 0 40 IJAB COc1ccc(Cl)cc1-n1c(S[C@@H]2CCOC2=O)nnc1-c1cccc(Cl)c1 3497119 VSSHAXVXCMNKLA-MRXNPFEDSA-N 436.320 4.657 0 40 IJAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNCCCO 5587498 XTNOKCDCEPLPQP-XMMPIXPASA-N 428.576 4.925 0 40 IJAB Cc1ccc(CN(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 8687096 XMBRZLOZVLWCPV-RUZDIDTESA-N 447.604 4.823 0 40 IJAB COc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)C[C@]3(O)C(F)(F)F)n2)cc1 8711512 WYNKLUATHRFKBW-FQEVSTJZSA-N 433.455 4.992 0 40 IJAB C[C@@H](NC(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)c1ccc(F)cc1 9126810 SNSJPPVOGQRSSE-GFCCVEGCSA-N 434.334 4.948 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 9385866 VBFAVCPEXDJPQA-NRFANRHFSA-N 449.595 4.921 0 40 IJAB CCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O 9749304 HYQFVTWQZKGZJG-UHFFFAOYSA-N 425.485 4.813 0 40 IJAB COc1ccc(CNc2nnc(SCC(=O)c3cc(C)n(C4CC4)c3C)s2)cc1 9789126 UJZWPABHTSCSLE-UHFFFAOYSA-N 428.583 4.887 0 40 IJAB O=C(CCS[C@@H]1CCc2ccccc2N=C1O)NCCc1c[nH]c2ccc(F)cc12 12321869 ZRADIKHFBMDVKL-OAQYLSRUSA-N 425.529 4.692 0 40 IJAB O=S(=O)(Nc1cccc([C@H]2OC[C@@H](COc3ccc(Cl)cc3)O2)c1)c1ccccc1 12376842 UQDDVJZSYBZOPD-IRLDBZIGSA-N 445.924 4.634 0 40 IJAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCO3)c1 12568839 RVAIXILMGPAWMG-UHFFFAOYSA-N 443.459 4.538 0 40 IJAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cc2c(s1)CCC2 12583514 NLQIUTCGQWMHHZ-UHFFFAOYSA-N 439.002 4.707 0 40 IJAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2)cc1 12636445 SPYAOYLTVAIWHB-QFIPXVFZSA-N 434.565 4.547 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12759769 CVTNRZWZLKJERB-PDGQHHTCSA-N 426.263 4.877 0 40 IJAB CC(C)CCC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 12867997 LVZNFDFZAWKPME-YLJYHZDGSA-N 448.608 4.686 0 40 IJAB O=C(Nc1cccc(I)c1)c1cccc(OCc2cscn2)c1 12980718 MZGBFYNWQSLPCM-UHFFFAOYSA-N 436.274 4.579 0 40 IJAB O=C(NCc1ccccc1)C1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 13028347 QGKYBPIXOQEPGM-UHFFFAOYSA-N 428.561 4.891 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N1CCCc2ccccc21 13131148 JHKGHHQPMKGTKV-UHFFFAOYSA-N 428.847 4.579 0 40 IJAB COc1ccc(-c2csc3nc(/C=C/c4ccc5c(c4)OCO5)[nH]c(=O)c23)cc1OC 13134965 CUEYQVMIMNTGAU-XBXARRHUSA-N 434.473 4.568 0 40 IJAB C[C@H](OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)N[C@@H](C)c1ccccc1 13522828 INNGBKVQZUHADZ-ROUUACIJSA-N 425.488 4.720 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccccc4)cc23)cc1 13564710 SUNIHTKSNUQKFN-UHFFFAOYSA-N 436.515 4.679 0 40 IJAB COc1ccc(Cc2c(O)nc(SC(c3ccccc3)c3ccccc3)[nH]c2=O)cc1 13957233 AEKNASFEQAPHOI-UHFFFAOYSA-N 430.529 4.957 0 40 IJAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 16574983 UTBFREJYIQHIFS-UHFFFAOYSA-N 447.560 4.987 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)cn1 19214856 CIRGCEJEVNXFAK-HNNXBMFYSA-N 432.471 4.947 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc(C4CCN(Cc5ccccc5)CC4)nc32)cc1 19703790 OVVLLCSOUAMOAV-UHFFFAOYSA-N 440.591 4.952 0 40 IJAB CN(CCCc1ccccc1)C(=O)c1ccc([C@@H]2CCCN(Cc3ccccn3)C2)nc1 19752786 MSKNMYMLRIUXOL-XMMPIXPASA-N 428.580 4.561 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 19946843 CUFKNKNFCGVZIY-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Nc1c(Br)cc2oc(-c3cncc(Br)c3)nc2c1Br 20134694 ONECVHJWXOVULT-UHFFFAOYSA-N 447.912 4.760 0 40 IJAB O=C(OCc1cc(Cl)cc2c1OCOC2)c1cccc(NC(=O)c2cccs2)c1 23069731 ZCCGLKLTPHVTCN-UHFFFAOYSA-N 429.881 4.877 0 40 IJAB COc1ccc(-c2nsc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)n2)cc1OC 27793791 HPFDXQVJJFXSIE-CYBMUJFWSA-N 447.944 4.899 0 40 IJAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(Cc1ccccc1F)C1CC1 28020320 KKLKLYUNAZHFTC-UHFFFAOYSA-N 433.405 4.844 0 40 IJAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1cccc2ncccc12 29121912 ONXQKHRKHZPNMC-UHFFFAOYSA-N 445.350 4.831 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)CSCc1nc2ccccc2s1)c1ccc(Cl)cc1 32772755 IVXJNFJVBRIAHF-FQEVSTJZSA-N 442.997 4.822 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)NC2CCN(C(=O)c3ccccc3)CC2)cc1C 32906408 GKCMMCPRQFWNPW-UHFFFAOYSA-N 445.588 4.884 0 40 IJAB Cc1nc(C2CC2)nc2sc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(C)c12 32909936 DOARLUQQDUTZLO-QGZVFWFLSA-N 435.549 4.934 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(-c4nc(-c5ccccc5)no4)c3)CC2=O)cc1 33012729 PSZVFXQTVSCRNE-FQEVSTJZSA-N 438.487 4.704 0 40 IJAB Cc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 40157703 BLBFKYNWZYAMSF-JWQCQUIFSA-N 444.531 4.532 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2ccccc2OCC)C1 44803829 RKEVVJWVFPTKTD-SFHVURJKSA-N 434.540 4.672 0 40 IJAB O=C(c1ccc(Br)o1)N1N=C(c2ccco2)C[C@@H]1c1ccc2nccnc2c1 44894106 SKHNSIABACEABZ-MRXNPFEDSA-N 437.253 4.570 0 40 IJAB Cc1ccc(N2C(=O)/C(=C\c3ccc(Cl)c(Cl)c3)N=C2SCC(=O)N(C)C)cc1 48302520 OMEGJWCCLMDALH-WOJGMQOQSA-N 448.375 4.867 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN1CC(=O)N1CCC[C@H]2CCCC[C@@H]21 58156029 ZFBPURINRJYPBM-XPGWFJOJSA-N 438.399 4.578 0 40 IJAB O=C(c1ccc2c(O)[nH]c(=S)nc2c1)N(Cc1cccc(Br)c1)C1CC1 63809588 HZQXTNUXGYGZSM-UHFFFAOYSA-N 430.327 4.565 0 40 IJAB Cc1sc2nc(C(C)C)n([C@@H]3CCCN(C(=O)Cc4cccc(F)c4)C3)c(=O)c2c1C 72347722 IBLZRUGOPXTJLO-LJQANCHMSA-N 441.572 4.744 0 40 IJAB CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)CCc2ccccn2)sc2ccccc12 72370822 WAXOACZMDNTFBT-NRFANRHFSA-N 449.620 4.945 0 40 IJAB COCc1c(C(=O)N2CCN(c3cccc(OC)c3)[C@H](C)C2)sc2cccc(F)c12 89939370 SWBJWVPSNCZEAM-OAHLLOKOSA-N 428.529 4.546 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cccnc2N2CCCCC2)S1 96116937 RMSMDNHMMCJBEC-QFBILLFUSA-N 441.601 4.578 0 40 IJAB CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(Cc2ccccc2Cl)CC1 219411142 LCJJUOVBALMPGF-UHFFFAOYSA-N 444.988 4.712 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 223239691 XBFRRQJUESLDEY-LJQANCHMSA-N 430.589 4.701 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)c2)cc1 224045198 PZBPZDXSEFIYOB-GOSISDBHSA-N 438.549 4.604 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 224125479 NSTUGYRLIAXRJS-KRWDZBQOSA-N 445.401 4.714 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1C 224285276 RBDZGLUVYWQGPF-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 224566962 ZRVLGVDQZUSGHV-HSZRJFAPSA-N 440.609 4.654 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2cc(Cl)cc(Cl)c2)cc1 225190219 JVQMLVKESUGMEJ-HNNXBMFYSA-N 443.396 4.658 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NCCCSc2ccc(OC)cc2)cc1Cl 225803644 PQXPDYZITFMXSZ-UHFFFAOYSA-N 439.002 4.994 0 40 IJAB Cc1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N[C@H]3Cc2ccccc2)c2c(C)noc2n1 257243173 IFTDUBMAHYZVOO-XJYXAJQWSA-N 444.579 4.586 0 40 IJAB O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 260572688 QPZMZDWMJKSCGH-JMERFSKESA-N 439.364 4.713 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)c1 260825775 JXQPOZWENZSODZ-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3C)cc2)c1 408922428 FEMYUFGSNOUXHG-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2c(F)cccc2Cl)cc1 409005336 HUURNGKHNBBDGJ-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(C)c1-c1ccccc1 409205140 MMUJARRXGSBULF-XDOYNYLZSA-N 431.355 4.828 0 40 IJAB O=C(Nc1nc(Sc2ccccc2)ns1)N1CCO[C@@H](c2ccc(F)cc2F)C1 554921613 BDECUVXJOIVZKJ-MRXNPFEDSA-N 434.493 4.573 0 40 IJAB C[C@H](Nc1cc(-n2ccnc2)ncn1)c1nc(-c2ccc(Br)cc2)cs1 675639604 ZUPZBCKSZROUBK-LBPRGKRZSA-N 427.331 4.721 0 40 IJAB CN(c1ccccc1C(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 682165 SMMOEQMKFDMKKT-UHFFFAOYSA-N 426.563 4.627 0 40 IJAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)N[C@H](C)c1ccccc1 682902 AYOHVMYHPNGSTK-NEPJUHHUSA-N 427.136 4.856 0 40 IJAB Brc1ccc(-c2noc(-c3cccc(I)c3)n2)cc1 723577 RAWVUDJJFPVYQO-UHFFFAOYSA-N 427.039 4.771 0 40 IJAB Cc1cccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cn3)ccc2Cl)c1 826752 FMRWUMCCKBANQX-UHFFFAOYSA-N 436.320 4.750 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)c(Br)c1 1104709 IGGGKQOZFSYIKR-UHFFFAOYSA-N 435.322 4.517 0 40 IJAB CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1nsc(Cl)c1Cl 1372008 JXMLZWXELNPXHF-UHFFFAOYSA-N 442.368 4.554 0 40 IJAB CCCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 2263677 KDYGFVYJNDZNNA-DYESRHJHSA-N 429.586 4.885 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1Cl 2692299 LKKLIVMOJCICIP-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB O=C(Nc1ccc(OCCn2cncn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4108855 TUWHMFLUVKSPSZ-UHFFFAOYSA-N 444.335 4.647 0 40 IJAB O=C1OC(/C=C\c2ccccc2)=N/C1=C\c1cc(Br)cc(Br)c1O 5328252 VKNPFBADBFVTEX-QFVQWYESSA-N 449.098 4.927 0 40 IJAB COCCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1 6597794 ZOSMLGDQFLYJOZ-UHFFFAOYSA-N 430.618 4.603 0 40 IJAB CCCOc1cccc(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OCC)c1 8456209 CBZLXDCXFXLTEN-UHFFFAOYSA-N 446.569 4.756 0 40 IJAB CCn1cc2nc(SCc3ccccc3Cl)n(Cc3ccc(OC)cc3)c(=O)c2n1 8619197 QVHIXQIKHYVGCW-UHFFFAOYSA-N 440.956 4.616 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(S[C@@H](C(=O)NC3CC3)c3ccccc3)[nH]c(=O)c12 8753545 MWRSOGFECPCTJZ-BFUOFWGJSA-N 441.622 4.994 0 40 IJAB CCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9197081 MOVYQEULLHWWQP-VQTJNVASSA-N 441.988 4.763 0 40 IJAB CCCOc1ccc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1 9432021 OFSPTIZNBJFQIP-HNAYVOBHSA-N 431.558 4.520 0 40 IJAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)[C@@H]2c2cccs2)cc1 9602117 FOKFCRHEGSECSC-NTKDMRAZSA-N 448.544 4.641 0 40 IJAB CNC(=O)c1cccc(NC(=O)c2cc(Br)ccc2OCc2ccccc2)c1 9613989 HVWZUWMSYPIFPP-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB CSc1ccc(-c2nc(-c3ccccc3)c(SCC(=O)NC[C@H]3CCCO3)[nH]2)cc1 9674083 WQKMNCLAQRIBHB-GOSISDBHSA-N 439.606 4.853 0 40 IJAB O=c1c2ccccc2nc(N2CCN(c3ccc(F)cc3)CC2)n1-c1ccc(Cl)cc1 9693772 KZBQLBCUXPSEKJ-UHFFFAOYSA-N 434.902 4.505 0 40 IJAB CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccccc1 9836648 PCDSXJBIOWVGGD-HNNXBMFYSA-N 437.594 4.886 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)nnc1-c1ccc(F)cc1 9951706 DLPDYXPQOLYVKI-UHFFFAOYSA-N 439.560 4.732 0 40 IJAB CC[C@@H](CNC(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O)c1ccccc1 12750687 PVRMHSKAMROYTL-SFHVURJKSA-N 431.561 4.743 0 40 IJAB COc1ccc([C@H]2[C@@H](C(=O)NCCC(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC 12766912 JHAPTVLKEOWTNI-OFVILXPXSA-N 438.568 4.659 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCO3)c1 12912135 YEIJASBDZTZPBR-UHFFFAOYSA-N 427.460 4.588 0 40 IJAB Cc1ccccc1C(=O)c1c(NC(=O)CN2CCc3ccccc3C2)sc2c1CCC2 13511865 KHSQBMFCIGOWEO-UHFFFAOYSA-N 430.573 4.773 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2cccnc2n1-c1ccccc1OC 13512765 RFNPKIRBEDWHCM-UHFFFAOYSA-N 434.521 4.559 0 40 IJAB COc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1 13955085 URQZKTXVEBWIMO-UHFFFAOYSA-N 445.431 4.638 0 40 IJAB CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)N(CC)CC)c1C 13959051 SCAXJNULERFMJD-UHFFFAOYSA-N 446.613 4.870 0 40 IJAB COc1cc([C@@H]2S[C@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1F 13995179 NLVHQWOOUXVVJV-XCLFUZPHSA-N 427.501 4.608 0 40 IJAB CCOc1cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OC(C)C 14009391 AUMWDCKVSCAVGO-BOPFTXTBSA-N 445.313 4.732 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12 14017508 AYAFRAWJLWWCNY-BVAGGSTKSA-N 425.536 4.505 0 40 IJAB O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14273547 DLNGAZHLLNXLJV-SDNWHVSQSA-N 445.950 4.954 0 40 IJAB O=C(Nc1ccc(I)cc1)c1cc(Br)ccc1Cl 14862801 YIBYVELGWHUMQM-UHFFFAOYSA-N 436.474 4.959 0 40 IJAB COc1cc([C@H]2CC(c3ccc4c(c3)OCO4)=NN2c2ccccc2)cc(OC)c1OC 15277086 LSYVXBCVTIEYNV-HXUWFJFHSA-N 432.476 4.797 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1OCC 16753899 FKRSTWOXOJLQSZ-INIZCTEOSA-N 425.485 4.557 0 40 IJAB COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(C)ccc1C 16956455 RALVUAJJRQHIEZ-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB Cc1ccc(-c2nnc(S)n2CC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 17960295 RETRHEDFUNTOMQ-UHFFFAOYSA-N 449.605 4.558 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC(C)C)c(OC)c1 18201306 RQSORYQGDSTOGE-UHFFFAOYSA-N 440.569 4.658 0 40 IJAB COc1ccc(CC(=O)N2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)cc1 19564784 CWLCFDWLUZYIJL-UHFFFAOYSA-N 433.430 4.507 0 40 IJAB CNc1cc([C@@H]2CCCN(C(=O)c3oc4ccccc4c3C)C2)nc(-c2cccnc2)n1 19566115 YREFOFSULOAXHS-GOSISDBHSA-N 427.508 4.655 0 40 IJAB Cc1cc(C(=O)N2CC[C@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)cs1 19571604 IACFUMKYUKRJTJ-XMMPIXPASA-N 438.618 4.948 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)c(C)c1C 19577374 SDTRXFRZKWCGBP-HSZRJFAPSA-N 431.584 4.957 0 40 IJAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 19689492 CXWDUENAINNZLD-NRFANRHFSA-N 438.934 4.908 0 40 IJAB Cc1ncc(CN2CCC[C@@](O)(c3nc(C)c(CCOc4ccccc4)s3)CC2)s1 19705236 XIYCCSPKTQZDMR-QHCPKHFHSA-N 443.638 4.712 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CC2CCCCC2)ncc1C(=O)NCc1ccccc1 19764441 ZZPQHWIXWUECET-QHCPKHFHSA-N 434.584 4.739 0 40 IJAB CC(=O)Nc1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)o2)cc1 19929233 USKKUPCGWMOXMI-UHFFFAOYSA-N 427.873 4.691 0 40 IJAB COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1OC 20411985 SSWVWAWQRWLANE-UHFFFAOYSA-N 432.432 4.536 0 40 IJAB O=C(c1ccccc1F)N1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 23004711 HOUOQVPJBLHJFS-UHFFFAOYSA-N 449.473 4.926 0 40 IJAB C[C@H](Sc1nc2sccc2c(=O)n1C)C(=O)Nc1ccc(Oc2ccccc2)cc1 28607543 ZQYJCITZCJLYIP-AWEZNQCLSA-N 437.546 4.907 0 40 IJAB CCOc1ccc(NC(=O)COc2ccc(-c3nc(-c4ccc(OC)cc4)no3)cc2)cc1 32578638 XDEZDJQGCUPJOX-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB Cc1nc(CSc2ccc(C(=O)N3CCN(Cc4cccs4)CC3)cc2)cs1 32898827 SOPOQBNFCRBBKR-UHFFFAOYSA-N 429.636 4.763 0 40 IJAB CCN(CC)C(=O)N1CCC(C(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)CC1 32913103 WTYKQPNOFYWPQI-WOEOTAOXSA-N 445.607 4.574 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OC(C)C)c(Cl)c3)C2=O)o1 33389611 HMLWTLKOIHYARP-RQZCQDPDSA-N 435.885 4.743 0 40 IJAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 33720421 BXTSXRHVZMWSBF-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1)C(c1ccc(F)cc1)=N2 35372551 QUMJJRMFTZZCMZ-UHFFFAOYSA-N 438.572 4.519 0 40 IJAB Cc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(F)c(Cl)c2)c1 35378666 INZYPYODVOKUKV-UHFFFAOYSA-N 441.846 4.528 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccccc3C)cc2c1C 36621025 JZDFAQKXDXBPRH-HXUWFJFHSA-N 427.522 4.752 0 40 IJAB CC[C@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(OC)cc1 44936343 UEMJPJPEROMIDI-QFIPXVFZSA-N 445.401 4.937 0 40 IJAB CCCCc1noc(CN2CCC3(CC2)C[C@@H]3c2nc(-c3cccc(Cl)c3)no2)n1 69655177 GXKXNMQYMGXTFX-QGZVFWFLSA-N 427.936 4.885 0 40 IJAB Cc1c(C(=O)NCc2ccc(C(C)C)cc2)cnn1-c1ccc(-c2nc(C(C)C)no2)cn1 71768677 ZRENYVVCHUCAOA-UHFFFAOYSA-N 444.539 4.803 0 40 IJAB O=C(NCCC1=CCCCC1)C1CCN(c2cc(-n3ccc4ccccc43)ncn2)CC1 96124051 NHXRYJGJQNXEGT-UHFFFAOYSA-N 429.568 4.644 0 40 IJAB Fc1ccc2nc(CN3CCN(C/C=C/c4ccc(Br)cc4)CC3)ccc2c1 96307085 QMQBZXJOEAWNJD-OWOJBTEDSA-N 440.360 4.967 0 40 IJAB CCc1ccc(-n2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)c3ccccc3c2=O)cc1 96324357 QVNHAWLRCOTGMT-UHFFFAOYSA-N 437.455 4.999 0 40 IJAB CN1C(=O)/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccccc23)N(C)C1=S 111671946 IGJXJTFWWQRTCY-ZHZULCJRSA-N 439.968 4.793 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 223179630 RCXQWYZZTSQCMU-VWLOTQADSA-N 446.616 4.863 0 40 IJAB Cc1ccc(SCCNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)cc1 223934970 YSOCFPIDYDIEDX-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(OC(C)C)cc3)c2)cc1 223956614 GBDTUKXKORNRDC-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224101511 SMNJMIFBSUQISH-OAQYLSRUSA-N 444.575 4.737 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224314255 NWTICPUMVNXFNP-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 224742758 QKSXTBNZEXSHAH-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225614198 PLONENSNJICVGZ-WIYYLYMNSA-N 430.976 4.749 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)c1 225624697 CPTDPYXVWLSRNU-BJKOFHAPSA-N 447.608 4.645 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 225984197 FLTKZAUHZIHIEC-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB Cc1ccc(F)cc1NC(=O)[C@@H](C)N1CCC(c2cccc(Nc3ccccn3)n2)CC1 257228070 FSDVUTNRMOXAMO-GOSISDBHSA-N 433.531 4.874 0 40 IJAB CS(=O)(=O)c1ccc2sc(NC(=O)c3ccc(Cl)c(N4CCCCC4)c3)nc2c1 257237066 HFAFFBIHHCNOSS-UHFFFAOYSA-N 449.985 4.596 0 40 IJAB CC(C(=O)N1CCC[C@H](Cc2cn3ccnc3cn2)CC1)(c1ccccc1)c1ccccc1 257265889 MATIWTBPDNICSY-QFIPXVFZSA-N 438.575 4.907 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@H](c4cc(Nc5nc(C)cs5)cc(C)n4)C3)nc2c1 257267834 MIYFFNJIAVKCCN-SFHVURJKSA-N 446.580 4.874 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)ccc1C)S(C)(=O)=O 260922462 GSZSBTZFSKTXFD-XXBNENTESA-N 442.625 4.604 0 40 IJAB O=C(NCc1ccccc1)c1nc(-c2cnc(NCc3ccccc3)s2)n2ccccc12 306144552 ZIJYGNWVOKBDBD-UHFFFAOYSA-N 439.544 5.000 0 40 IJAB C[C@@H]1[C@@H](NC(=O)c2cccc(-n3c(S)nc4cc(Cl)ccc4c3=O)c2)CCC[C@H]1C 334158851 OHPBGKCMMZDNTR-TYILLQQXSA-N 441.984 4.882 0 40 IJAB COc1ccc(-c2ccc(OC(=O)C(c3ccccc3)c3ccccc3)nn2)cc1OC 408535545 ZNADDQMWSCNALN-UHFFFAOYSA-N 426.472 4.898 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409205405 IFOMHRDRIBJNKV-XSFVSMFZSA-N 431.419 4.788 0 40 IJAB COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 409245449 SZRYYSXCBBGOEJ-CXUHLZMHSA-N 435.705 4.512 0 40 IJAB C[C@@]1(O)CCN(CCCc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 514289823 OXEZSZCIXIMIHV-SONWIMMPSA-N 426.626 4.554 0 40 IJAB biogenic,in-vitro CCOC(=O)c1sc2[nH]c([C@@H](C)N[C@H](C)c3ccccc3OC(C)C)nc(=O)c2c1C 572621646 IETQKMGDAMKIBZ-HUUCEWRRSA-N 443.569 4.669 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1 612229229 AGGQONSCSXZMTK-GOTSBHOMSA-N 436.531 4.984 0 40 IJAB O=C(Nc1ccc(F)cc1)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959942 JYXHULJLPDHDPD-UHFFFAOYSA-N 449.869 4.509 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)NCc3ccccc3)cc2c1 1327363 ARGUGRLPOVJYII-UHFFFAOYSA-N 441.531 4.757 0 40 IJAB CC(=O)Nc1sc2c(c1C(=O)OCc1nnc(-c3ccc(Cl)cc3)o1)CCCC2 2656985 OTFXCFODXBQGNG-UHFFFAOYSA-N 431.901 4.646 0 40 IJAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2703972 IJKCAAFRMMKYGM-QHCPKHFHSA-N 427.456 4.561 0 40 IJAB Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1Cl 2730672 PBKHQHIYUKMRES-GFCCVEGCSA-N 434.356 4.948 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1Cc1ccccc1 3534855 DLOHALDJNRBJND-QGZVFWFLSA-N 432.549 4.864 0 40 IJAB O=C(NCCC1=CCCCC1)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 4084408 KLGDUVLGRKMZRB-UKILVPOCSA-N 425.532 4.645 0 40 IJAB biogenic Cc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1C 8396834 XBRGURUAMZJUSD-KRWDZBQOSA-N 427.456 4.532 0 40 IJAB O=C(COc1ncnc2ccccc12)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9138690 PIMUZDPXAAHQLU-HXUWFJFHSA-N 432.867 4.633 0 40 IJAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1 9185363 MWQRUOLFFTVKCY-QTJGBDASSA-N 430.479 4.802 0 40 IJAB CCc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccc(OC)cc3)CC4=O)nc(C)c2c1 9344414 IEWFWWOHDPPCQZ-SFHVURJKSA-N 439.519 4.956 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1ccc(C)cc1)C[S@](=O)C2 9413350 PRBILWMQJGBHHX-YTTGMZPUSA-N 445.544 4.747 0 40 IJAB Cc1cc(C)c2nc(NC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)sc2c1 9506935 ORBWVJJDJVNDER-UHFFFAOYSA-N 448.525 4.543 0 40 IJAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1C(=O)Nc1ccccc1 9549286 INUHRWVGJYZLFP-HXUWFJFHSA-N 449.576 4.620 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1cccnc1Cl 9632751 RYYYNHOTGOXSEI-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB CCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1c1cccs1 9668209 DLURJXLFKVHXJO-FQEVSTJZSA-N 439.562 4.637 0 40 IJAB Cc1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)n1-c1ccccc1 9672431 XDUDJAZBXNYRDI-QGZVFWFLSA-N 449.605 4.684 0 40 IJAB CCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc(C)c(F)c4)on3)sc2c1 11916882 VWYOFIBEDWSTNQ-UHFFFAOYSA-N 425.441 4.828 0 40 IJAB CCOc1ccccc1NC(=O)N1CCN(c2cc(Oc3ccc(C)cc3)nc(C)n2)CC1 12224295 CQXDAUYVOMZJOC-UHFFFAOYSA-N 447.539 4.639 0 40 IJAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1 12617282 GILWJZSQKFNYJQ-HUUCEWRRSA-N 435.446 4.505 0 40 IJAB Cc1cc(C(=O)COc2cccc3c2CCC[C@H]3O)c(C)n1C[C@H]1COc2ccccc2O1 12786847 YJVDDRGFRSEAAO-WMZHIEFXSA-N 447.531 4.576 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12992994 WXKYPTJUCKDAHU-OAHLLOKOSA-N 447.862 4.656 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n2)cc1 13566979 IHCZLGLZSXDXLB-UHFFFAOYSA-N 445.500 4.600 0 40 IJAB CCCC[C@H](C(=O)OCC(C)C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13857919 WGRSPVHLKPWJFB-JEZXRVLCSA-N 445.559 4.637 0 40 IJAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc(OC)c1OC 13942011 XSYANZDDGWGNCK-CYBMUJFWSA-N 428.554 4.828 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)c(Br)c1 14001212 UYBNVMAZRHYSEG-UHFFFAOYSA-N 445.357 4.655 0 40 IJAB CCOC(=O)[C@H](OC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccccc1 16682204 LVDGINAITMTTPN-OAQYLSRUSA-N 428.444 4.865 0 40 IJAB C=Cn1cc(CN2CCC[C@@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c(C)n1 19219879 CEXYPBPASATPBW-GOSISDBHSA-N 430.474 4.599 0 40 IJAB Cc1ncc(CN2CCC[C@@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)s1 19705376 HWHHIPVTUQZVTN-QFIPXVFZSA-N 429.611 4.669 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(OC)cc1)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2 20095390 VCKZQTHGAOINOS-QHCPKHFHSA-N 431.536 4.696 0 40 IJAB Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(Cc4ccco4)CC3)cc12 20615992 DTIDUXJWQRIPRK-UHFFFAOYSA-N 427.548 4.857 0 40 IJAB CCc1ccc(-c2nc(CC(=O)Nc3ccc(N4CCCC4=O)c(OC)c3)cs2)cc1 22284331 OPACVHZFVUCPDH-UHFFFAOYSA-N 435.549 4.689 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1cccc(Cl)c1 26089910 QNYHGOUKYJLOGF-UHFFFAOYSA-N 427.938 4.831 0 40 IJAB C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)c1ccc2nnc(C(F)(F)F)n2n1 32779245 BXUISYQFGHOYHR-AWEZNQCLSA-N 437.429 4.679 0 40 IJAB CNC(=O)c1ccc(CN(C(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)C2CC2)cc1 32816592 LZSJAYYZXGFBAI-LJQANCHMSA-N 428.532 4.672 0 40 IJAB CCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(-c3ccccc3)sc2c1=O 33278204 PFAFTIXQVXBVFO-UHFFFAOYSA-N 426.519 4.817 0 40 IJAB C=Cc1ccc(CN(c2cccc(Cl)c2)S(=O)(=O)c2cccn3c(C)nnc23)cc1 49405205 XGQNUIKLWGEDJT-UHFFFAOYSA-N 438.940 4.730 0 40 IJAB COc1ccc(Cc2nnc(C3CCN(C(=O)/C=C/c4cccs4)CC3)s2)cc1 49422485 ZBCCUHHEOFUBHZ-CMDGGOBGSA-N 425.579 4.618 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)cc1 57338585 OQNTVPCAWMNFBQ-INIZCTEOSA-N 437.927 4.890 0 40 IJAB Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)N[C@@H](C(=O)O)C(C)C)cc1 62715898 IHWHOJVBDFJRSF-OGECGYFKSA-N 446.341 4.575 0 40 IJAB CC[C@H](Cn1ncc2ccccc2c1=O)NC(=O)CC1c2ccccc2Oc2ccccc21 72324164 QUDQSXIWAZDEOA-LJQANCHMSA-N 439.515 4.619 0 40 IJAB O=C(Cc1ccncc1)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72357931 YQDDZFUZEJSAMR-JOCHJYFZSA-N 425.454 4.992 0 40 IJAB COc1ccc2c(CN3CCC[C@@H]3c3cc(Nc4cnccn4)cc(C)n3)cn(C)c2c1 72372697 MXQFNCIGEHXJMV-HSZRJFAPSA-N 428.540 4.761 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cnn(-c3ccncc3)c2C)c2ccccc2)c1 95448032 LRIWXKJEYOVJTG-XMMPIXPASA-N 440.503 4.729 0 40 IJAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2/N=C(c3ccccc3F)OC2=O)cs1 96634993 AKXGWCWUZPGNGC-VCHYOVAHSA-N 441.871 4.965 0 40 IJAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102343727 GWUDJFDDNGZWMP-USJZOSNVSA-N 443.496 4.581 0 40 IJAB COc1cccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(O)=C32)c1OC 102835094 OLDGUXXTAJSRNM-RNODOKPDSA-N 436.443 4.855 0 40 IJAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 103250349 FEDMRGHSJHSXOK-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 223193670 HEXKBOTURYZFIY-SFHVURJKSA-N 433.017 4.907 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cc(C)ccc2C)cc1 223552247 AHUQPSKYYLOKGQ-UHFFFAOYSA-N 428.598 4.504 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223950494 WKDGVIZYLNVNLM-INIZCTEOSA-N 437.367 4.542 0 40 IJAB Cc1ccc2c(c1)[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)CC(C)(C)O2 224007267 LMQGWWRVKVPFPT-GYZZIOIESA-N 430.504 4.778 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 224271287 NNXYUIYYPLMLPS-QFIPXVFZSA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224837981 FBELVVDLYJUTDU-SFHVURJKSA-N 438.955 4.816 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 225424950 NPQDXCVBRLXYPC-QHCPKHFHSA-N 426.626 4.853 0 40 IJAB COc1ccccc1C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12 257207993 BKFFIIYYBGFREW-SIKLNZKXSA-N 427.928 4.884 0 40 IJAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257213061 CGAGKMLFDYFWES-QGZVFWFLSA-N 448.473 4.954 0 40 IJAB CC(C)c1ncc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cn1 257318434 VNWSJQQAWOQNBX-RBBKRZOGSA-N 435.568 4.771 0 40 IJAB COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1S(=O)(=O)NC1CCCCC1 408675031 GACHHPLMWLVNPU-UHFFFAOYSA-N 436.961 4.520 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccccc3)N2[C@@H]1c1ccc(OC)cc1OC 408991231 PWKHBCNZJKILFW-JOCHJYFZSA-N 436.533 4.999 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(CC)c4ccccc34)C2=O)cc1 409106411 RSLRFQRSKXHIFV-FYJGNVAPSA-N 449.532 4.735 0 40 IJAB O=C(c1cncc(C(=O)N2CCC=C(c3ccccc3)C2)c1)N1CCC=C(c2ccccc2)C1 511840021 DZPSDLLYPXIAMR-UHFFFAOYSA-N 449.554 4.941 0 40 IJAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C3CCC(F)(F)CC3)C[C@H]21 514289352 ITPZRZLSMOJGFF-IRLDBZIGSA-N 448.460 4.727 0 40 IJAB biogenic,in-vitro COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCn3ccnc3)c2)CC1 585271513 IEVSJXUYIGVYOP-UHFFFAOYSA-N 449.595 4.639 0 40 IJAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1 670091139 SKWFNEKXXMLCQK-UHFFFAOYSA-N 426.472 4.677 0 40 IJAB CC(C)(Nc1ccccc1F)C(=O)N1CCC(c2ccnc(Nc3ccccn3)c2)CC1 2037709927 QYIMLPIAUMGABG-UHFFFAOYSA-N 433.531 4.956 0 40 IJAB c1ccc(CC2CCN([C@@H](c3cccs3)c3nnnn3Cc3ccccc3)CC2)cc1 1327775 ZAYIHNSCOADTPN-DEOSSOPVSA-N 429.593 4.827 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)c1cnccn1 1333183 RJCZNIDJLXIRJC-JOCHJYFZSA-N 446.507 4.700 0 40 IJAB COc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)c(OC)c1 1377395 LGMCLRITQGGDMC-UHFFFAOYSA-N 429.567 4.934 0 40 IJAB CCOc1ccc2nc(NC(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)sc2c1 1415294 BZTIGONFARGZMU-UHFFFAOYSA-N 446.337 4.512 0 40 IJAB Cc1ccccc1-n1c(SCC(N)=O)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2292858 MFQRWTYDOZFONC-UHFFFAOYSA-N 445.588 4.543 0 40 IJAB CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(N5CCOCC5)ncnc4c23)CO1 2315683 QBQNUHSCUYDMLX-UHFFFAOYSA-N 432.549 4.594 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)s1 2398220 BWJWVWSAKYULDZ-SFHVURJKSA-N 437.908 4.919 0 40 IJAB CCCCN(C)C(=O)CSc1nc(Nc2cc(OC)cc(OC)c2)c2ccccc2n1 2949082 VCXMQLAKZIIHID-UHFFFAOYSA-N 440.569 4.741 0 40 IJAB O=C(NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1)c1ccc(Cl)cc1 3045407 CGROFSOGOOAXJB-UHFFFAOYSA-N 439.345 4.658 0 40 IJAB CC(C)N(C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(C)C 4500515 SSRMLWRZLWCDDB-UHFFFAOYSA-N 426.561 4.735 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)c(C)c1 8832210 OHXRTRDCPNFLFJ-UHFFFAOYSA-N 443.551 4.901 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)ccc1F 8961407 FCLUEIRTAUUWQM-UHFFFAOYSA-N 432.860 4.946 0 40 IJAB COc1ccc(-c2noc(CN(C)C(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1 8994135 DAUNMUYKJCAXRN-UHFFFAOYSA-N 438.871 4.634 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(Cl)ccc3C)cc21 9172177 KXAPEJHAUZSKRM-UHFFFAOYSA-N 436.961 4.611 0 40 IJAB CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccccc3OC(F)F)=NN12 9210706 IKPBZSVQIRLXAP-IBGZPJMESA-N 443.494 4.652 0 40 IJAB O=C1O[C@H](C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)Cc2ccccc21 9281741 MDQPMDOILXAJCD-INIZCTEOSA-N 433.316 4.761 0 40 IJAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409142 VRLVFMVMMPEBKQ-SANMLTNESA-N 439.515 4.969 0 40 IJAB CCCC1=C(C(=O)OCC)S[C@]2(SC(C(C)=O)=NN2c2ccc(Cl)cc2)N1C 9430991 XKILTULBNKDFNA-IBGZPJMESA-N 439.990 4.660 0 40 IJAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2c(F)cccc2Cl)NC(=O)N1 9580989 BVXCVFBXIWKDBJ-INIZCTEOSA-N 438.684 4.508 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1 9847269 GYIYNZCKAKZMKP-UHFFFAOYSA-N 440.956 4.529 0 40 IJAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1Cl 10010118 VIKSMZNJEFLDOY-UHFFFAOYSA-N 445.393 4.509 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1ccccc1F 10233067 HSQVILZYKNUADN-OAQYLSRUSA-N 442.918 4.781 0 40 IJAB Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)cc1 10337107 CBRPUTDLGOPJBF-LEWJYISDSA-N 449.301 4.935 0 40 IJAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11073476 OEAABXBCYJLPIU-IBGZPJMESA-N 437.543 4.684 0 40 IJAB Cc1nc2scc(-c3cccc(NC(=O)[C@@H](C)Oc4cccc(F)c4)c3)n2c(=O)c1C 11773385 GDZIEIUUOHUMCA-OAHLLOKOSA-N 437.496 4.585 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)c3scnc3C)cc2)on1 12159105 UOBTYSVPUAXADZ-UHFFFAOYSA-N 433.537 4.925 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2Br)c1 12342264 YZXWGAYJJGUHBF-UHFFFAOYSA-N 434.293 4.709 0 40 IJAB O=S(=O)(Nc1cccc([C@@H]2OC[C@@H](COc3ccc(Cl)cc3)O2)c1)c1ccccc1 12376841 UQDDVJZSYBZOPD-IFMALSPDSA-N 445.924 4.634 0 40 IJAB COc1ccc(C2=NNC(c3cccs3)=Nc3ccc(Br)cc32)cc1OC 12486211 CWBRWJSORYJEKF-UHFFFAOYSA-N 442.338 4.962 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)COc1ccc2oc3ccccc3c2c1)c1cccc(F)c1 12544380 RTVDFOCZLJOWHE-DEOSSOPVSA-N 429.451 4.743 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 12550174 RCSVQCSCHSUYGX-SCLBCKFNSA-N 448.748 4.509 0 40 IJAB COC(=O)c1ccc(CN(C)CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)cc1 12940149 XSFCPWVPGDNCHD-QHCPKHFHSA-N 446.572 4.785 0 40 IJAB COc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1NC(C)=O 13096071 CGHRDPSKPVPTCO-UHFFFAOYSA-N 446.912 4.900 0 40 IJAB O=C(CNC1c2ccccc2-c2ccccc21)Nc1ccccc1I 13134332 UGKGGVFVSSQEEO-UHFFFAOYSA-N 440.284 4.589 0 40 IJAB C[C@H]1CN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1 16689780 HVIZJPUXJDKRCE-IIYDPXPESA-N 444.944 4.608 0 40 IJAB COc1ccc2cc(CNc3ccc(CCc4nc5ccccc5n4C)cc3)c(=O)[nH]c2c1 19289930 KLEOFBCIYNNXTG-UHFFFAOYSA-N 438.531 4.821 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccc(C)cc3)cc2)CCCN(C(=O)c2cccnc2)C1 19528654 QGHZWEZXEZNXHB-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB CO[C@H]1CCC[C@H](C(=O)N2CCC(n3c(C(C)C)nc4sc(C)c(C)c4c3=O)CC2)C1 19561175 ZKDDMZZQHXMWCX-HKUYNNGSSA-N 445.629 4.567 0 40 IJAB CN(C(=O)c1c[nH]nc1-c1ccc(CNC(=O)c2cccc(Cl)c2)cc1)c1ccccc1 19586778 GWACUWAWXMSUTK-UHFFFAOYSA-N 444.922 4.937 0 40 IJAB O=C(c1ccccc1)N1CCC[C@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 19742863 XKXSKEBIAULPTO-IBGZPJMESA-N 429.499 4.729 0 40 IJAB Cc1nc(C2CCN(Cc3ccnc4ccccc34)CC2)ncc1C(=O)Nc1ccccc1 19764212 NRKDUSVHBHMKBF-UHFFFAOYSA-N 437.547 4.965 0 40 IJAB Cc1cc2nc3n(c2cc1C)[C@@H](CS(=O)(=O)c1ccc(Br)cc1)CS3 19829156 BFCDTNYBVIEHQY-CQSZACIVSA-N 437.384 4.536 0 40 IJAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(F)cc1 20453103 XFCFRKYECDKKFO-CQSZACIVSA-N 432.904 4.771 0 40 IJAB CC(=O)c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 20570871 RGCDYJAFXKYVLU-UHFFFAOYSA-N 428.897 4.596 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1 20765345 QXKFLJCJMMXGTC-UHFFFAOYSA-N 426.723 4.718 0 40 IJAB Cc1cc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2c(C)noc2n1 22233745 YQEVHFIBZCIKHR-UHFFFAOYSA-N 437.503 4.965 0 40 IJAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 22382612 HDSHWXWCBNMOBR-SFHVURJKSA-N 440.446 4.687 0 40 IJAB Cc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C2)nn1 22485287 DBCHILMBPBAYRP-OAQYLSRUSA-N 439.563 4.509 0 40 IJAB CCCn1nc(C(=O)N(Cc2ccccc2)c2nc3cc(C)cc(C)c3s2)ccc1=O 22924589 RBFCEXLKARDDFK-UHFFFAOYSA-N 432.549 4.727 0 40 IJAB O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)Nc1ccc(Br)cc1 23126448 DWCCXBYKAWIYEZ-UHFFFAOYSA-N 440.322 4.526 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccco3)no2)n1-c1cccc(Cl)c1 24839195 NMVILNJXYLPCAJ-UHFFFAOYSA-N 436.880 4.974 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(Nc2ncccn2)c1 24860817 SLZDQHYRGSSRNL-UHFFFAOYSA-N 432.402 4.517 0 40 IJAB C[C@@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N(c1nccs1)C1CCCCC1 32874003 WKOVCRJAWYHGAG-OAHLLOKOSA-N 428.583 4.963 0 40 IJAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ncnc4ccccc34)cc2)cc1 32908989 CKFAAJSUCGWYKK-UHFFFAOYSA-N 435.505 4.646 0 40 IJAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 33808582 YOKYJNAUPQOHQS-DISPHTKASA-N 446.506 4.555 0 40 IJAB COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)cc(Cl)c1O 38169151 QSYCRTOVGOHYHZ-WMZJFQQLSA-N 441.654 4.868 0 40 IJAB COc1ccc(NC(=O)c2oc(Br)cc2C)cc1NC(=O)OC(C)(C)C 40142044 ZZGKGYJEZXOLDA-UHFFFAOYSA-N 425.279 4.958 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(SC(F)F)cc4s3)CC2=O)cc1 40159431 GDZXYDIJPYTAIH-LBPRGKRZSA-N 433.505 4.911 0 40 IJAB COc1ccc(CCCNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 44907060 JISXJJHHFSSBEH-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)cc(C)c1I 57316206 FDKSDKWHGUROOE-UHFFFAOYSA-N 444.725 4.688 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)NC1CCCCC1 57487862 UYXRGTMAKZKRNH-UHFFFAOYSA-N 433.986 4.642 0 40 IJAB Cc1cccc(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(F)cc34)CC2)c1 67288144 DVRVSYWNJZUBKW-UHFFFAOYSA-N 432.543 4.635 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)NCc1cccc(-c2nn(C)cc2-c2ccncc2)c1 72344982 AULLRLLVDHOOEA-HSZRJFAPSA-N 444.510 4.762 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)cn1)C1CCN(C(=O)c2cccc3ccccc23)CC1 84598249 LQHCOQZGMABRCH-UHFFFAOYSA-N 442.563 4.716 0 40 IJAB O=C(Nc1nc2c(s1)CN(C(=O)Nc1ccccc1C(F)(F)F)CC2)c1ccoc1 90582820 HGEVROOWCUFNTD-UHFFFAOYSA-N 436.415 4.597 0 40 IJAB O=C1/C(=C/c2cccc3cccnc23)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 96812534 UQPLPVUMKDYVOL-HYARGMPZSA-N 434.451 4.687 0 40 IJAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C2 100936964 QJPMWAHYGNAAAD-MGPLVRAMSA-N 443.409 4.861 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)N[C@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)c23)c1C 104070643 KOWNOLZIVWITDV-KCMWZYNZSA-N 433.556 4.847 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1NC(=O)c1ccccc1F 107651376 CPFJURYWDQVODJ-UHFFFAOYSA-N 428.485 4.504 0 40 IJAB CCOc1ccc(CCC(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1OCC 219279689 ZCMIVIUKIQGMJA-HXUWFJFHSA-N 427.541 4.844 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)c(C)n(-c2ccccc2)c1C 223077131 KVVXTXOGFOIQBT-RPWUZVMVSA-N 434.609 4.807 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 223130543 BIACVPKMSPAEIO-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223560248 XGTRUZPRSKLYDL-KRWDZBQOSA-N 435.395 4.912 0 40 IJAB C[C@@H](NC(=O)CSCc1c(Cl)cccc1Cl)c1ccc(S(C)(=O)=O)cc1 223840616 HADZOGOTFFXIJD-GFCCVEGCSA-N 432.394 4.508 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223878552 NCVXAZDXYAOXRC-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 224177490 IDTFASAOARNBNB-DHIUTWEWSA-N 440.528 4.748 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2Cl)cc1 224566471 HOBVSGKWYNPYDG-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224803689 RMGHQQRQQPDFJX-GOSISDBHSA-N 430.976 4.786 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 224930719 YJSGKEKVGUVNRJ-VWLOTQADSA-N 432.539 4.533 0 40 IJAB O=C(O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 225048361 ZDHFDUYLDISWRM-UHFFFAOYSA-N 433.485 4.912 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225094422 IUWPZIRPGNVIPM-OAQYLSRUSA-N 430.976 4.669 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H](C)CC(C)(C)c3ccccc3)ccc21 225733120 VEQUIONDFHRAMQ-MRXNPFEDSA-N 432.611 4.508 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccccc2)c1 225936837 WTYHCWDVLLEMCX-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC2(CC1)CO[C@H](Cc1cccc(F)c1)C2 257215795 CRRSEIIVSCWNAC-HSZRJFAPSA-N 447.510 4.662 0 40 IJAB Cc1cccnc1Nc1cccc([C@@H]2CCCN(C(=O)COc3ccc(F)cc3F)C2)n1 257217544 CZKFPJXFFNGFRR-QGZVFWFLSA-N 438.478 4.592 0 40 IJAB Cc1nc2cc(CCC(=O)N3CCO[C@@H](c4cccc(-c5cccc(F)c5)n4)C3)ccc2[nH]1 257246669 IVFKLMVZSBAULK-RUZDIDTESA-N 444.510 4.605 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408682944 KJKIALXOFZIOII-HZPDHXFCSA-N 431.319 4.726 0 40 IJAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Br 408702272 AOHUQEGXDCTIPF-UHFFFAOYSA-N 445.338 4.530 0 40 IJAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409369519 CIVWRGREKJYFHF-NVMNQCDNSA-N 448.903 4.941 0 40 IJAB Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(Cc4cccc(Cl)c4)CC3)n2)s1 1888918052 JNRSKILLKDUUTD-UHFFFAOYSA-N 428.989 4.549 0 40 IJAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 651749 QRISBMYKQGVTNE-IAGOWNOFSA-N 445.537 4.820 0 40 IJAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(C)C2=O)cc1 2284542 LQIDFRGDSINPPB-FXSPECFOSA-N 428.488 4.527 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1Cc1ccco1 2454343 ZTTQFGNIBUUNLE-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB CC1=C(C(N)=O)[C@H](c2ccc(C(C)C)cc2)n2nc(SCc3ccccc3F)nc2N1 2458755 QJBVFZXJAZBSMZ-FQEVSTJZSA-N 437.544 4.607 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cc(C)ccc1C 2691138 SCXFTPUSAWUXHJ-UHFFFAOYSA-N 447.556 4.898 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 2704600 UOIPAJOXDCMQFJ-HSZRJFAPSA-N 427.456 4.561 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 2759660 NARGBWAZRRVHDO-IAGOWNOFSA-N 429.538 4.956 0 40 IJAB CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1 3170803 ZQLYSHQTBIKJOJ-UHFFFAOYSA-N 426.523 4.634 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 3250507 MJZDZVDPJORJQL-UHFFFAOYSA-N 449.507 4.654 0 40 IJAB O=C(COc1ccc(Br)cc1)O[C@H](C(=O)c1ccccc1)c1ccccc1 3313653 RMDUYHWOHJMPCK-QFIPXVFZSA-N 425.278 4.995 0 40 IJAB CCCCOC(=O)[C@H]1CN2C(=NC1(C(F)(F)F)C(F)(F)F)Sc1ccccc12 5580692 DLJQUENQOYWJKA-SNVBAGLBSA-N 426.382 4.791 0 40 IJAB Cc1ccc(CN2C[C@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)cc1 6637395 CZGSKLUKEXOTAE-RUZDIDTESA-N 426.560 4.682 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1nc(Cl)ccc1Cl 8734677 IZVOYJKBNJXHHB-UHFFFAOYSA-N 430.247 4.622 0 40 IJAB O=C1N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccccc1F 9262505 NHURIUDAUCYHHY-WOJGMQOQSA-N 441.256 4.941 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 9463505 AHNMUTGOTSLMFB-UHFFFAOYSA-N 427.533 4.549 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)NCc1ccc(-c2ccc(Cl)cc2)o1 9633849 QQXBZJOROBQGML-UHFFFAOYSA-N 430.942 4.855 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)COc3cccc4c3OC(C)(C)C4)n2)c1 9662538 LSJCHDUFFXEQSG-UHFFFAOYSA-N 440.521 4.558 0 40 IJAB O=C(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1 9741383 IKGYGPIVTDXKSB-LJQANCHMSA-N 435.954 4.843 0 40 IJAB Cc1c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2o1 10003687 TWBTWJDGSWUGJZ-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3c(CC)cccc3CC)cc2)CC1=O 10462253 FPHQQIQBUNZRSU-OAQYLSRUSA-N 435.568 4.651 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3OC)N3CCC(C)CC3)no2)cc1 11905340 GICGQUSTNMCEBL-HSZRJFAPSA-N 449.551 4.562 0 40 IJAB Clc1ccc(-c2noc(CCCSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)cc1 12590024 MVBOWSYSMUUYMP-UHFFFAOYSA-N 442.884 4.894 0 40 IJAB CN(Cc1ccc(OC(F)F)cc1)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 12782526 NPEQFWKOWGSAKN-UHFFFAOYSA-N 427.476 4.885 0 40 IJAB O=C(NC1CC1)[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccccc1 12972609 ZDINYZUCXVSGSN-QFIPXVFZSA-N 445.519 4.637 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1c[nH]c2ccccc12 13129482 HYBKSHPCWFXPPI-QHCPKHFHSA-N 434.536 4.646 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1 14405050 WFVCEYOIGNHREL-BUHFOSPRSA-N 426.476 4.986 0 40 IJAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(C)c2)c(OC)c1 17135387 QSIMMWSHXXRYDJ-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB O=C(CCn1cnc2ccccc21)N1CCC[C@@H](c2ccc(Cc3cccc(F)c3)cn2)C1 19687310 VBCWMIRRLJJVOO-JOCHJYFZSA-N 442.538 4.958 0 40 IJAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1 20152879 GRQWMMBXUMTTDD-UHFFFAOYSA-N 427.309 4.606 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc(OC(C)C)cc2)cc1 20460101 LWMAGDHQLZFDMT-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1Cl 20609807 GAWXNRJNFMZPSK-UHFFFAOYSA-N 427.917 4.720 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1C 21099759 GDBAPQLKKUNFAA-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 21344937 VTGUBEANMKTFHU-UHFFFAOYSA-N 425.488 4.875 0 40 IJAB O=c1cc(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc2sc3c(n12)CCCC3 23845833 MCRXEAMAKMLJDV-HNNXBMFYSA-N 436.606 4.624 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1)S(C)(=O)=O 26111504 VGIILVFYFCANFQ-UHFFFAOYSA-N 435.549 4.853 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)NC[C@@H](c1ccccc1Cl)N(C)C 27348669 PECWOTKCALNYBO-FQEVSTJZSA-N 444.988 4.665 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccccn3)nn1-c1cccc(Cl)c1)C2 32089184 XZLAXIYSMLCYSE-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB CCOc1ccc(N2C(=O)/C(=C/c3cccc(OC(F)(F)C(F)F)c3)N=C2S)cc1 33796088 HRHNQGZBRHEKPC-WJDWOHSUSA-N 440.418 4.996 0 40 IJAB COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc(OC)c1OC 34955328 ZPINJJOPURFFNV-ZYKUOIRYSA-N 432.513 4.823 0 40 IJAB biogenic,in-vitro COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Cl)C2=O)cc1Cl 35104369 YFYNUBYUDZGFKF-LZYBPNLTSA-N 437.304 4.677 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccccc2)c(C)c1 35289128 RNXJQVRQWWTPNE-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccccc3OC)cnc2c1-c1ccc(Cl)cc1 38829791 WVTHOMBYVZJPRP-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB Cc1ccc(OCc2nc(-c3ccccc3OCC(=O)Nc3ccccc3C)no2)cc1 40488352 POBXRISHBAZSGL-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)[C@@H](OCC(F)(F)F)c2ccccc2)cc1OCC 48302041 SWBQVBUWASXKHG-YWZLYKJASA-N 425.447 4.981 0 40 IJAB Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc4c(c3)OCCCO4)c(C(F)(F)F)c2)n1 58411492 ARPDGBSOHFGOME-UHFFFAOYSA-N 445.441 4.599 0 40 IJAB Cc1nnc2sc(-c3ccccc3NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)nn12 59294393 CXEQRNXOEZEMHO-JTQLQIEISA-N 448.335 4.874 0 40 IJAB CCOc1ccc(NC(=O)N(CCN(C)C)Cc2ccc(C(F)(F)F)cc2)cc1F 64531934 XCIAKFHJEBNQNQ-UHFFFAOYSA-N 427.442 4.839 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(-c3nc(-c4cccc(C)c4)no3)cc2)cc1OC 64580022 YEKSXXCJSOAJPU-UHFFFAOYSA-N 429.476 4.910 0 40 IJAB C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)N(C)Cc1ccccc1 69529893 WGHKATBAGNUMBI-NLFFAJNJSA-N 441.531 4.584 0 40 IJAB O=c1c2sccc2nc(SCc2ccncc2)n1-c1ccc(Br)cc1 71327554 NPSMAGFBMOUPJJ-UHFFFAOYSA-N 430.352 4.897 0 40 IJAB C[C@@H]1Cc2cc(CN3CCC([C@@H](NC(=O)C(C)(C)C)c4nccs4)CC3)ccc2O1 72394608 IRPZFFYNTSWKPJ-IIBYNOLFSA-N 427.614 4.582 0 40 IJAB CC(C)n1cnnc1-c1ccccc1NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 79055317 AMENRVBWBNSDLB-UHFFFAOYSA-N 448.477 4.731 0 40 IJAB COc1cc(OC)c([C@@H]2SC(C)=Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1OC 95475782 ONKNYEDOFQMTNP-YJYMSZOUSA-N 447.557 4.631 0 40 IJAB O=C(CS[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)c(Cl)c1 100033944 GQNNOQQXCOFZOS-HNNXBMFYSA-N 443.739 4.651 0 40 IJAB CO[C@H]1CC[C@H](C(=O)N2CCC[C@](Cc3cccc(-c4cccc(C)c4)c3)(C(N)=O)C2)CC1 100721774 KUHCLHFWPVHYFT-MDQGVCTMSA-N 448.607 4.504 0 40 IJAB O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(Cl)cc5)[C@H]43)[C@H]2C(=O)N1c1ccc2ccccc2c1 103023373 XJTZTFVJBLOQKJ-KVESWXSYSA-N 442.902 4.668 0 40 IJAB CCOc1ccc(CCCNC(=O)COc2ccc(Br)cc2Cl)cc1 218946547 TYYKZFRNTRCUNZ-UHFFFAOYSA-N 426.738 4.629 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222492633 LTWAPJSBGRCHHR-JOCHJYFZSA-N 445.003 4.976 0 40 IJAB C[C@@H](C(=O)NCc1ccco1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222847370 YBHBZHHOJSDAHZ-INIZCTEOSA-N 445.346 4.863 0 40 IJAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 222991423 AKRUNRGAUQQYJU-YADHBBJMSA-N 435.549 4.901 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223369921 RPXUANJQGSOXLX-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223715317 LUSQTMGAHRIURC-QGZVFWFLSA-N 430.976 4.570 0 40 IJAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1cnc(Br)cn1 223988006 FRIYRLGECNJGBX-UHFFFAOYSA-N 425.783 4.691 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 224207771 DIUXEFOOQNCRDI-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 224555720 HZFZKQURFCRVCU-HSZRJFAPSA-N 426.626 4.975 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCc1ccccc1Cl 224698217 YNFLNDBSOYVBKQ-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 224838805 GSAULZMQSQXKQX-IBGZPJMESA-N 430.976 4.588 0 40 IJAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224847105 VOHRJLMUIWYWMU-AREMUKBSSA-N 446.566 4.841 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225081199 ZIMDAXUDIDAKCW-RTWAWAEBSA-N 426.626 4.950 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225168041 DJJZPCTZUPRNDF-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB Cc1ccccc1OC[C@H](C)NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 225222400 OEORZRZDGBZNLL-UQRWVXEISA-N 434.561 4.720 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 225377720 DZNATTFOUNMILV-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225457047 WDNARNRGNUNNCQ-DLBZAZTESA-N 435.395 4.910 0 40 IJAB O=C(O)CN(CCc1ccc(Cl)cc1)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257215055 COLWLPIBGZMRTH-UHFFFAOYSA-N 441.886 4.828 0 40 IJAB O=C(NC[C@@H]1CCCOC1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 257227611 FQCWLWLLEOIBKU-IBGZPJMESA-N 429.507 4.514 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5cccc(F)c5[nH]4)C3)o2)c1 257242302 IBVWEZGSCSRLIM-SFHVURJKSA-N 433.483 4.914 0 40 IJAB CCN(CC)C(=O)Cc1c(C)nc([C@@H]2CCN(Cc3cccc(Cl)c3Cl)C2)nc1C 257263624 LQUAVYNIKLFGOV-GOSISDBHSA-N 449.426 4.801 0 40 IJAB COc1cccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4cccc(CN5CCCC5=O)c4)C[C@@H]32)c1 257338978 YZRQVOXIKQQLID-QIGHUWCUSA-N 446.591 4.549 0 40 IJAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(Br)cc2)cc1 408972146 STLQDBLMYFEIED-UHFFFAOYSA-N 427.298 4.627 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(F)c3)o2)C1=O)Nc1cccc(F)c1 409229121 KAHUTTLARLVPAF-YBFXNURJSA-N 440.427 4.900 0 40 IJAB COc1cc(C(=S)N2CCCCC2)cc(Cl)c1OCC(=O)Nc1ccccc1F 409247541 CWZKPGNRLVBLAH-UHFFFAOYSA-N 436.936 4.667 0 40 IJAB CN1CCCCCOc2ccc(C(=O)NCc3cccnc3)cc2Cc2cccc(c2)C1 2037949581 PIDUCEIMPWMKFO-UHFFFAOYSA-N 429.564 4.597 0 40 IJAB O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 1218905 UYYGRDKIWDLNDC-GZTJUZNOSA-N 443.684 4.824 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cccc(Oc2ccccc2)c1 1436985 CTZPNOIPOGQGIQ-HSZRJFAPSA-N 430.529 4.972 0 40 IJAB Brc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1 1447613 GFCYTDAJZQKPAD-UHFFFAOYSA-N 435.325 4.687 0 40 IJAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1 2261683 MBMGMABDBCSVHY-STZFKDTASA-N 447.491 4.554 0 40 IJAB COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)cc(N3CCOCC3)c2)cc1OC 2446088 BHQNACXZNIVSBY-UHFFFAOYSA-N 435.520 4.892 0 40 IJAB Cc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12 2475039 UCFWVGSQFWNMHW-UHFFFAOYSA-N 449.557 4.608 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 3247986 ABRVTTYHYYPKIL-UHFFFAOYSA-N 432.904 4.944 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N1CCCCCC1 3304417 FWHJDAADWPKIOW-UHFFFAOYSA-N 430.961 4.735 0 40 IJAB COC(=O)c1cc(CN(CCC(C)C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)oc1C 3350779 UMAVGKRKJOMTJC-UHFFFAOYSA-N 448.368 4.918 0 40 IJAB C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N(Cc1ccccc1)Cc1ccccc1 3363718 WVWHAJZOILYYAH-HNNXBMFYSA-N 434.487 4.544 0 40 IJAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 3370883 RYJUMIJOQXHPFN-QFIPXVFZSA-N 448.350 4.697 0 40 IJAB O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nnnn1-c1ccc(O)cc1 3387454 OMWYKWWGCUFRPP-UHFFFAOYSA-N 447.907 4.681 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cc1C 3421265 VMCIGBSKCMFEQE-QGZVFWFLSA-N 428.583 4.533 0 40 IJAB Cc1ccc(CN2CCN(c3cc(C)nc4c(-c5ccccc5)c(C)nn34)CC2)c(C)c1 5576129 CZRBUZSIHZQEPR-UHFFFAOYSA-N 425.580 4.952 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 6237727 DNNRNQCQNCRHHM-DEOSSOPVSA-N 428.488 4.637 0 40 IJAB CCc1nnc(NC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)s1 6860875 SURLPRUJHALIIZ-UHFFFAOYSA-N 427.580 4.811 0 40 IJAB aggregator O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1 8880858 XVWIJAGWDDBKAQ-UHFFFAOYSA-N 435.568 4.532 0 40 IJAB COc1ccc(-c2coc3cc(OCC(=O)NCCC4=CCCCC4)ccc3c2=O)cc1 9051195 CKHGYHPDMLLWCT-UHFFFAOYSA-N 433.504 4.854 0 40 IJAB biogenic Cc1c(C(=O)N2CCCCC2)c2ncc(C(=O)c3ccccc3O)cn2c1-c1ccccc1 9119426 YHRJGIVZCJJPRV-UHFFFAOYSA-N 439.515 4.872 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)S2 9294979 OXUAGARAZZCIIP-PMACEKPBSA-N 441.988 4.899 0 40 IJAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1cccs1 9440373 MRUZFKFNSARDRV-IBGZPJMESA-N 435.530 4.816 0 40 IJAB O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 9513690 PIYKSJBKJZLESO-UHFFFAOYSA-N 436.515 4.818 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)cc1 9517011 FTOHLKCWCZLJGB-NSHDSACASA-N 434.443 4.726 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1 9583297 JLNCBZURYOAAOT-KRWDZBQOSA-N 425.579 4.574 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCSc1ccc(Cl)cc1 9588712 GXFRVHIKYFIPQD-UHFFFAOYSA-N 443.956 4.807 0 40 IJAB COc1cc(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(Cl)cc2)cc(OC)c1 9599177 NRGBWJJTXLCWOE-UHFFFAOYSA-N 431.945 4.666 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2Cl)o1)c1ccc(-n2ccnc2)cc1 9640121 LUSCABJXJNSFNQ-CQSZACIVSA-N 439.928 4.545 0 40 IJAB Cc1cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C)n1C1CC1 9669467 USIRJGLWZDYSPI-UHFFFAOYSA-N 430.961 4.776 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1 9791714 ALGNAZOFBMYLKQ-SFHVURJKSA-N 448.548 4.589 0 40 IJAB COc1ccc(-c2c(C(C)C)nn3c4c(nnc23)C(=O)C[C@H](c2ccccc2O)C4)cc1 10156979 BNMVSYYFMYJJBH-MRXNPFEDSA-N 428.492 4.542 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 12062058 YACCIGOXNCQUKT-HXUWFJFHSA-N 432.568 4.514 0 40 IJAB O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1C(F)(F)F 12293159 JMRSAYHIEFYIDS-UHFFFAOYSA-N 429.427 4.565 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 12535446 ATEVBSFHDWFFRK-CQSZACIVSA-N 439.899 4.897 0 40 IJAB COc1ccccc1[C@@H](NC(=O)CSc1c(Cl)cccc1Cl)c1nccn1C 12601196 DNNWENNLKBKSLZ-GOSISDBHSA-N 436.364 4.733 0 40 IJAB O=c1[nH]c(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c12 12676253 DTBUVWRXMWFIGP-LJQANCHMSA-N 445.544 4.760 0 40 IJAB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1ccc2c(c1)OCO2 12877702 SEAWKEDAGUOXED-BMKMMPECSA-N 449.547 4.722 0 40 IJAB biogenic,in-vitro CCN1C/C(=C\c2cc(Cl)c(OC)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1 13041989 YSKNGJDNYKFJAD-OQLLNIDSSA-N 438.911 4.980 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)n1C 13128222 HYGPSVXNFGBFRH-LJQANCHMSA-N 442.541 4.582 0 40 IJAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 13135145 CBWMONOLUMVZCX-HNNXBMFYSA-N 429.505 4.676 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2C)cc1C 13648973 WBQOEKFKSFBLKJ-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1 13847516 VONDILHJIXUNNO-UHFFFAOYSA-N 438.549 4.972 0 40 IJAB Cc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 14235533 PTUNARJKTOXPLK-UHFFFAOYSA-N 428.897 4.736 0 40 IJAB Cc1[nH]c(S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)nc1Cc1ccccc1 16833509 SRDFOYHKNCHOFN-MRXNPFEDSA-N 434.565 4.553 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1Cl 17095230 FPBNMMQKCPEFPF-UHFFFAOYSA-N 426.973 4.716 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)CC)cc1 17103209 UONVTUZVPOQUSS-UHFFFAOYSA-N 439.364 4.988 0 40 IJAB NC(=O)c1cc(Cl)ccc1OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 19042894 FAYNDEUZVVYIQO-LJQANCHMSA-N 438.936 4.698 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cccc2nsnc12 19077802 CPGHLPRFYMUTGK-UHFFFAOYSA-N 444.545 4.670 0 40 IJAB Cc1cc(C(=O)N2CCCC[C@@H]2c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)on1 19119891 YXKFMDQGYVVELD-CQSZACIVSA-N 435.450 4.709 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1)C1CCC1 19348943 STTHLGGGRBVDEF-SIKLNZKXSA-N 431.502 4.970 0 40 IJAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4ncsc4c3)c3cnccc23)cc1 19553265 ASXXVLCFYQTXJR-UHFFFAOYSA-N 442.500 4.524 0 40 IJAB Cc1c(CN2CCNC(=O)[C@@H](Cc3ccccc3-c3cccnc3)C2)oc2ccccc12 19566388 VLCXSPGMQLTLGE-QFIPXVFZSA-N 425.532 4.594 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(N)=O)CCN(C(=O)CCC3CCCC3)C2)cc1 19571606 UQBXDJARKAUSLJ-HHHXNRCGSA-N 434.580 4.579 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)CC(C)(C)C)CC1 19700137 IRKXYZGOSXFRGL-UHFFFAOYSA-N 435.612 4.861 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cccc(OC)c2)CC1 19700290 VISWZUUMUZVVIE-UHFFFAOYSA-N 442.559 4.573 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccccc2-c2ccccc2)ncc1C(=O)N(C)C 19765613 IBPQPQYEEUKLLT-HSZRJFAPSA-N 428.536 4.521 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 20041939 XTCCMXJLOPIMSG-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O 20451141 UFBJWIGXPIGCGV-FXAWDEMLSA-N 437.005 4.707 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1 20485575 ULXOJRMFHXDVKL-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB CCc1ccccc1N(CC(=O)N[C@@H](CC)c1ccccc1)S(=O)(=O)c1ccccc1 20488174 JLYRQKUVLYJFGZ-QHCPKHFHSA-N 436.577 4.712 0 40 IJAB Cc1occc1-c1nnc(SCc2cc(=O)n3c(C)csc3n2)n1Cc1ccccc1 23937006 MGJHRFBMVWOTKG-UHFFFAOYSA-N 449.561 4.565 0 40 IJAB CNC(=O)c1cccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(C)c2)c1 24039883 COQKHRCEXGKWFA-UHFFFAOYSA-N 428.467 4.599 0 40 IJAB CCc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCCC2)cc1 28292669 QSJVFARSEGXQGX-OAQYLSRUSA-N 438.955 4.884 0 40 IJAB CCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OC)cc3)on2)N2CCCCC2)cc1 28296088 FVZRRTYUWXBIHA-XMMPIXPASA-N 449.551 4.706 0 40 IJAB O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 31819385 MSGBYIKMKYAMKU-RUZDIDTESA-N 439.559 4.841 0 40 IJAB COc1cc2c(cc1OC)C(=O)[C@H](Sc1nnc(-c3ccccc3)n1-c1ccccc1)C2 32095892 GPSMWYOBDRREOM-JOCHJYFZSA-N 443.528 4.851 0 40 IJAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(F)cc2Cl)cc1 32754921 FUOBMRHKOBIVIR-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB O=C(c1sc2ccccc2c1Cl)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 32778255 VRSXUXDDUIWADE-UHFFFAOYSA-N 438.940 4.563 0 40 IJAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 36394132 QZGGKKAESFTKGU-UHFFFAOYSA-N 436.471 4.517 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cc(C4CC4)n(C(C)(C)C)n3)n2)c(OC)c1 36396387 XOFANBSNYGFPQW-UHFFFAOYSA-N 426.542 4.909 0 40 IJAB Cc1ccc(S(=O)(=O)N2N=C(c3cccs3)C[C@H]2c2ccc3nccnc3c2)cc1 39563653 PNKFTGUAYFEAIA-NRFANRHFSA-N 434.546 4.540 0 40 IJAB CCN(c1ccc2sc(C(=O)NCC(C)C)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073618 WNTWFCCQZGHLAA-UHFFFAOYSA-N 446.594 4.511 0 40 IJAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)c(OC)cc1Cl 57312922 NDKGJWHLLPAGEF-UHFFFAOYSA-N 428.710 4.916 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3c(C)cccc3Cl)n(CCC(C)C)c(=O)c2[nH]1 67238220 BGMIITLCEQOXHG-UHFFFAOYSA-N 432.977 4.772 0 40 IJAB CCCCOc1ccc(-c2cc3c4nn(Cc5ccccc5Cl)c(=O)n4ccn3n2)cc1 67260523 WTYMVSHHYLEARY-UHFFFAOYSA-N 447.926 4.691 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)CCc2ccccc2)CC1 72345051 VAPALVNQPSJYHR-UHFFFAOYSA-N 446.616 4.945 0 40 IJAB Cc1cc(=O)c(OCc2ccccc2)cn1CC(=O)Nc1nc(-c2cccs2)cs1 72403080 AMKXHOSDRCJXMI-UHFFFAOYSA-N 437.546 4.559 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(/C=C/c3ccco3)s2)ccc1OCc1ccncc1 89991004 OZOTZPRACMWPRR-SOFGYWHQSA-N 448.504 4.927 0 40 IJAB CC(C)COc1ccc(S(=O)(=O)NCc2ccc(C(=O)c3cccs3)s2)cc1 90610603 PKMOIMDFFBRQKQ-UHFFFAOYSA-N 435.592 4.554 0 40 IJAB COC(=O)c1nc(NC(=O)[C@H](C)c2ccc(C[C@H]3CCCC3=O)cc2)sc1C(C)C 95473678 LQMCVQGZACFFIG-RHSMWYFYSA-N 428.554 4.707 0 40 IJAB O=C(CCc1nc(CSc2nnc(-c3ccccc3)o2)no1)Nc1cccc(Cl)c1 95481935 HHHORWPYPQXZHY-UHFFFAOYSA-N 441.900 4.637 0 40 IJAB O=C1C[C@@H](c2ccccc2Cl)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96115485 FZWHKSOURXMKAL-HNNXBMFYSA-N 434.831 4.966 0 40 IJAB biogenic COc1cc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccco4)=NN32)cc(OC)c1OC 102045911 GEEXJWRUEZEXFK-XDHUDOTRSA-N 436.464 4.556 0 40 IJAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102757517 KGRDTHKAUXVLSN-DSNGMDLFSA-N 442.515 4.917 0 40 IJAB O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 102914522 MPNFCRMMSSJXAV-PWRODBHTSA-N 438.405 4.757 0 40 IJAB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 107929142 ZZTVZTNOOTZWHV-SFHVURJKSA-N 438.446 4.754 0 40 IJAB CC[C@H](C(=O)Nc1cccc(OC(C)C)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220718473 ISCVWPYNLKQCAJ-LJQANCHMSA-N 438.977 4.619 0 40 IJAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)o2)c1 222946833 FNGAMRIFSANIDJ-FGZHOGPDSA-N 435.549 4.757 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 223125186 OYONIZKZDAVMPM-MOPGFXCFSA-N 428.548 4.660 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 223175853 UXCCXBWZYJIFQI-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)cc1 223244549 VSTABODNYVJOBC-QZTJIDSGSA-N 445.401 4.632 0 40 IJAB CC(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 224080459 ZPQGSEWLOQGPMS-UHFFFAOYSA-N 426.513 4.680 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 224701648 MXDVERILNNPHSZ-QFIPXVFZSA-N 445.003 4.915 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)[nH]1 224944585 FSNQEKHGTJKAQP-RTBURBONSA-N 427.371 4.966 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C 225352586 VLGOECXVLRRSIP-DEOSSOPVSA-N 436.596 4.673 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225619294 DQVNCEFZUMNBBV-VWLOTQADSA-N 448.994 4.885 0 40 IJAB CC(C)(C)c1ccc(-c2noc(CNC(=O)COc3cccc(C(F)(F)F)c3)n2)cc1 225815309 FHWUPLXEUZYIMZ-UHFFFAOYSA-N 433.430 4.748 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257249178 JHDOWOIHOCYQNW-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB Cc1ccccc1CN1CCC[C@@H](c2nc(C)c(CC(=O)NC3CCCCC3)c(C)n2)C1 257285905 PJJRNASKHYHWOK-HSZRJFAPSA-N 434.628 4.773 0 40 IJAB C[C@H](C(=O)Nc1ccc2ccccc2c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408553755 BCKIIVOZSQAWPA-CYBMUJFWSA-N 437.348 4.940 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccccc1 408559257 WEVORESZDSCIDQ-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CCOc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)ccc1OC 408632074 DCXGVXKWBOXVCO-BOPFTXTBSA-N 431.901 4.750 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)cc3)C(=O)O2)cc1 409008699 AHGGWGCDNJTPKP-JCMHNJIXSA-N 431.419 4.788 0 40 IJAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 409157653 QAXFDFMWIIRYHS-UYRXBGFRSA-N 428.485 4.680 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 409201935 OTPPTDLULMNJNS-SLDJAQPHSA-N 443.496 4.783 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)n2C)cc1 409346055 MMLQPTCUZGNUBL-UHFFFAOYSA-N 438.597 4.601 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)CCc1ccccc1 643564535 RDBZZQRRBCUISB-QHCPKHFHSA-N 436.596 4.807 0 40 IJAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(F)c1)CCOCCO2 643583075 OXTSZYQPILJXPJ-UHFFFAOYSA-N 435.495 4.526 0 40 IJAB O=C(Nc1cnn(Cc2cc(F)ccc2Cl)c1)c1cccc(OCC(F)(F)F)c1 1529695766 CHYZYOGKEFBZOY-UHFFFAOYSA-N 427.785 4.917 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2ccccc2F)c1C 872061 LGNPVYMOEWWUPX-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c1 884925 QSZTYOAVCAYHAF-NRFANRHFSA-N 435.593 4.831 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 997739 PSHNNPOXZYOMBJ-SNVBAGLBSA-N 429.929 4.841 0 40 IJAB aggregator COc1ccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)c(OC)c1 1326182 WGHZIVUKOQSJIW-GFCCVEGCSA-N 443.594 4.873 0 40 IJAB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1nc(-c2cccc(Br)c2)cs1 2203378 GXPCOMWRXKXSCW-KRWDZBQOSA-N 447.310 4.871 0 40 IJAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2F)cc1 2287978 SQNXUTNQYVHCST-BJKOFHAPSA-N 426.451 4.639 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2425443 OENCJCDADFKYKD-FQEVSTJZSA-N 432.501 4.933 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1)c1cccs1 2661636 KHECYPRUMRQPOV-HXUWFJFHSA-N 448.569 4.956 0 40 IJAB O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OC(F)F)cc1 3239375 WUMIJHYBUKWQRJ-YBEGLDIGSA-N 429.473 4.630 0 40 IJAB O=C(CN(C(=O)CSc1nc2ccccc2o1)c1cccc(F)c1)NC1CCCCC1 8829192 DCGBWGOOLFEARR-UHFFFAOYSA-N 441.528 4.541 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCC[C@@H](c2nc3ccccc3s2)C1 8945579 QDMVIUULJRWARQ-MRXNPFEDSA-N 436.606 4.744 0 40 IJAB Cc1cc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc(C)c1O 9126945 ICIDKBHBIIRMLZ-UHFFFAOYSA-N 444.560 4.665 0 40 IJAB COc1cccc(C2=N/C(=C\c3ccc(OCc4cccc(C)c4)c(OC)c3)C(=O)O2)c1 9434395 ZJOQRKLEVJEBHD-XKZIYDEJSA-N 429.472 4.936 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9782332 CQXDSEVIYYZXAN-BWSGXRDBSA-N 429.520 4.637 0 40 IJAB CCOc1cccc2sc(N(CCCn3ccnc3)C(=O)Cc3ccc(F)cc3)nc12 10381550 VHVNJHJYGWLXBJ-UHFFFAOYSA-N 438.528 4.697 0 40 IJAB Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc(F)cc1 11866723 MTVNTSOBLYVEIK-ZDUSSCGKSA-N 441.455 4.726 0 40 IJAB COc1ccc(C(=O)C2CCN(Cn3ccn(-c4cccc(OC)c4)c3=S)CC2)cc1 12544051 FZTSGICBBFBGFW-UHFFFAOYSA-N 437.565 4.578 0 40 IJAB Cc1sc2nc(CN3CCCC3)nc(N[C@H](c3ccccc3)c3nccn3C)c2c1C 12627774 SLKVVSQNBVJKSO-OAQYLSRUSA-N 432.597 4.839 0 40 IJAB C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)C(=O)OC(C)(C)C 12769510 LNMFVVSPTMXWJC-VBQJREDUSA-N 430.010 4.851 0 40 IJAB CCc1c(C)sc2nc(SCC(=O)N[C@H](C)CC)n(-c3cccc(C)c3)c(=O)c12 12775809 VRUAGBQYMWJDJW-CQSZACIVSA-N 429.611 4.633 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)NC1CC1 12818642 DKSZBXQTJWBMBP-UHFFFAOYSA-N 445.516 4.711 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CN(C)CC(=O)Nc3cccc(C)c3C)n2)cc1C 12819352 STCMCUQOLRXIAP-UHFFFAOYSA-N 436.581 4.553 0 40 IJAB O=C(CCc1nc(-c2ccco2)no1)NC[C@H]1CC2c3ccccc3C1c1ccccc12 12891507 ULJVMQLECQRTCO-CXSBNTHRSA-N 425.488 4.676 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 12917470 XXDZXRXTCWDMJD-UHFFFAOYSA-N 443.878 4.640 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1cccc(N2CCCC2=O)c1 12917629 UYNIAHBIZBAHTJ-UHFFFAOYSA-N 437.721 4.555 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cc(Cl)cc2c1OCOC2 12923964 GOYSRBYQJWROER-UHFFFAOYSA-N 449.256 4.949 0 40 IJAB c1ccc(N2CCN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC2)cc1 13031781 CJIBSHBLYKCBHB-UHFFFAOYSA-N 427.577 4.959 0 40 IJAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)n2)cc1 13121449 HRKGAIMVNUVFRY-UHFFFAOYSA-N 443.504 4.913 0 40 IJAB COc1ccc(Br)cc1CSc1nnc([C@H]2COc3ccccc3O2)o1 14253468 ISIKAUXIJSHVNG-MRXNPFEDSA-N 435.299 4.646 0 40 IJAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Cl)cc1Cl 14291335 PJIPYJIXOWQLAV-UHFFFAOYSA-N 434.308 4.729 0 40 IJAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NCc2ccco2)cc1 15269773 TYWMOXCXPPHHAT-UHFFFAOYSA-N 426.538 4.616 0 40 IJAB CC(=O)c1cccc(-n2c3c(c(S[C@@H](N)c4cccc5ccccc45)nc2=O)CCC3)c1 15840537 VLZFZRPYJPLUDK-XMMPIXPASA-N 441.556 4.827 0 40 IJAB CCc1nc2oc(C(=O)c3ccc(Br)cc3)c(N)c2c2c1COC(C)(C)C2 16161196 GXCVZBCYWBFDCZ-UHFFFAOYSA-N 429.314 4.817 0 40 IJAB COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 16195700 XHQBQBNAKVGDBN-OAQYLSRUSA-N 442.353 4.860 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccccn2)cc1 16789551 GYQDOBDTHUWEFB-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 17305133 JFQGBDGUKCKNDY-UHFFFAOYSA-N 432.495 4.896 0 40 IJAB CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18191465 JDGAMABBGGXDNF-BDTNDASRSA-N 434.492 4.599 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1C 18619844 MAYQIHDEOREKFE-UHFFFAOYSA-N 449.349 4.906 0 40 IJAB O=C(NCc1ccncc1)c1cc([C@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)no1 19292918 ZUNBFZSHAJXLFP-KRWDZBQOSA-N 445.350 4.686 0 40 IJAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O 19634428 DFRXIRKILPCCHZ-RBUKOAKNSA-N 441.549 4.901 0 40 IJAB CCOc1ccc(Cc2ccc([C@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)nc2)cc1 19688276 JPSZWTSETLSVRQ-NRFANRHFSA-N 444.579 4.693 0 40 IJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20104655 WFUNMXXKOQUKJO-JOCHJYFZSA-N 442.512 4.731 0 40 IJAB O[C@@H](CSc1cccc(C(F)(F)F)c1)CN1CCN(c2cccc(Cl)c2)CC1 20385220 HERCZGFXKOWPGD-GOSISDBHSA-N 430.923 4.634 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1 22387098 ZZYQFEHWVDMUNR-UHFFFAOYSA-N 438.933 4.683 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2Cc1cccc2cccnc12 26779024 BKIJYGNZHOBZCN-UHFFFAOYSA-N 445.544 4.579 0 40 IJAB COc1ccccc1CN(Cc1cccs1)C(=O)C[C@H]1Sc2ccccc2NC1=O 30476793 ZAJZLYVTUYDIBE-OAQYLSRUSA-N 438.574 4.789 0 40 IJAB CCCOc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 32116387 LLSROGNZQLJTAZ-UHFFFAOYSA-N 429.108 4.958 0 40 IJAB COc1ccccc1NC(=O)COc1ccccc1-c1noc(COc2ccccc2C)n1 33325086 WGJGBZHNQSFUBK-UHFFFAOYSA-N 445.475 4.650 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 33739529 SRJIWPTUSZTVTD-SFHVURJKSA-N 428.941 4.533 0 40 IJAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C)c(F)c5)n4ccn3n2)cc1 45971323 WHSDSWQSZPPNNK-UHFFFAOYSA-N 446.511 4.531 0 40 IJAB Cc1cnccc1C(=O)N1CCC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C(C)C)N3)C1 72337811 HUCPIERWMFBEBL-WDYCEAGBSA-N 435.494 4.550 0 40 IJAB Cc1nccn1-c1ccc([C@H](C)NC(=O)/C=C/c2c(Cl)nc3sccn23)cc1F 79025193 KYUDHPUNFOHQAI-FYJFLYSWSA-N 429.908 4.573 0 40 IJAB Cc1c(Cl)cccc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929347 OHWBNWGCDFRSAB-JOCHJYFZSA-N 432.911 4.610 0 40 IJAB COc1ccccc1C(=O)NC[C@H]1CC[C@H]([C@H](NC(=O)C(C)(C)C)c2nccs2)CC1 100223378 CXIFIHWVLMNXTL-QKLQHJQFSA-N 443.613 4.592 0 40 IJAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@@H](c4cc(OC)cc(OC)c4)C3=C(O)C2)cc1 102745043 LKHWEYKXPUEDCQ-FPTDNZKUSA-N 448.479 4.724 0 40 IJAB O[C@@H](COc1ccccc1)Cn1/c(=N/c2nc3ccccc3s2)sc2ccccc21 103550978 AMORRMAYMDZECG-IEQXMEILSA-N 433.558 4.985 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)sc2c1CCCC2 216447828 IJGATRXYZMCRNL-GFCCVEGCSA-N 435.567 4.550 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220720434 YEQXWJLOWKTFIV-XLIONFOSSA-N 437.005 4.687 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222749931 NECQHBLOYMNYEA-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223180316 LHPUENHZGLUFRA-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2N2CCC(C)CC2)cc1 223423027 FJOLSVCCIUCZHJ-UHFFFAOYSA-N 430.570 4.597 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C 223434205 WFPJJLUGDKOYBQ-QZTJIDSGSA-N 437.005 4.606 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223844208 ATEDWIPLKJSLES-SJORKVTESA-N 432.368 4.788 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2C)cc1C 223948060 XEXQMZHAYKNWGI-UHFFFAOYSA-N 440.540 4.524 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224762522 DHJXKRDTUZBXNL-QHCPKHFHSA-N 428.548 4.564 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 225280038 IXFQNRYGINWEFM-QFIPXVFZSA-N 428.548 4.662 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225443712 WRUQQAQUJKLMFQ-QHCPKHFHSA-N 445.003 4.875 0 40 IJAB COc1ccccc1CCC(=O)NC[C@H]1CC[C@H](c2nc(C)ncc2-c2ccncc2)CC1 257206284 BCRYWFKDDKVZLE-JKIUYZKVSA-N 444.579 4.878 0 40 IJAB O=C(NCCCCn1ccnc1)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257225299 FFRFMDMJXBDLAJ-UHFFFAOYSA-N 435.543 4.625 0 40 IJAB COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@@H](Oc3ccccc3)CO4)CCCC2)cc1 257260035 LBCAJHHWXDTFDS-XMMPIXPASA-N 435.564 4.736 0 40 IJAB C[C@@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCCC[C@H]2C)n1)c1ccccc1 260723381 YAZDGPVEDPXQPP-RTBURBONSA-N 438.645 4.893 0 40 IJAB CC(C)CN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccccc3)c3ccccc23)C1=O 409145043 PCFYQHMQJJUFIR-UUYOSTAYSA-N 447.560 4.650 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)c1 409350567 UEMSLQMVVCFEEV-YVLHZVERSA-N 434.439 4.997 0 40 IJAB O=C(Nc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409389753 IUCZVOATGQADKN-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB COc1ccc([C@H]2CCN(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)C2)cc1 506650957 GNNBNKNYUXVGKK-QHCPKHFHSA-N 443.547 4.689 0 40 IJAB CC1(C)CC(=O)c2cc(-c3nc(-c4cc(F)cc(Br)c4)no3)c(O)nc2C1 546977264 POQMUOSBCSWCFS-UHFFFAOYSA-N 432.249 4.561 0 40 IJAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1cc(F)cc(F)c1)C2 643559304 DFZVREMRIUXROB-RUZDIDTESA-N 442.506 4.570 0 40 IJAB O=C(Nc1ccc(I)cc1)c1ccc(-n2cnc3ccccc32)cc1 1290148524 WUJUQOXIAXYBNA-UHFFFAOYSA-N 439.256 4.882 0 40 IJAB CC[C@@H]1CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H](CO)[C@@H]1CN(C)CCc1ccccc1 1772594856 BONSZNOFDXPTHP-KKLQWCBXSA-N 447.982 4.504 0 40 IJAB Cc1nn(-c2nnc3c(n2)[nH]c2ccc(Br)cc23)c(C)c1Cc1ccccc1 975803 NJBIOEQXUVTFAA-UHFFFAOYSA-N 433.313 4.662 0 40 IJAB O=C1N[C@]2(c3ccccc3)N(c3ccccc3)c3ccccc3[C@@]2(Cc2ccccc2)C1=O 2077920 JHNZNZJOUPKCGV-URLMMPGGSA-N 430.507 4.871 0 40 IJAB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2376653 RXLHARUYJJDEBR-OAQYLSRUSA-N 449.503 4.591 0 40 IJAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(Cl)cc1 2434100 OPPOQXJVMXEJKC-HXUWFJFHSA-N 429.875 4.946 0 40 IJAB Cc1cccn2c(=O)c3cc(C(=O)NC(c4ccccc4)c4ccccc4)sc3nc12 2722958 RAIMMUOBUVNNPJ-UHFFFAOYSA-N 425.513 4.737 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3216731 HPHHREGILUJGFM-UHFFFAOYSA-N 432.284 4.623 0 40 IJAB COc1ccc([C@H]2NC(=O)c3cnn(-c4ccccc4)c3N2)cc1COc1ccccc1C 3642176 TVAXYSRKKORQJW-XMMPIXPASA-N 440.503 4.622 0 40 IJAB CCCCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1 3652520 VIDXOJMNFVZSTN-OAQYLSRUSA-N 430.570 4.715 0 40 IJAB CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4ccccc4)C2)C3)cc1 6137739 FOUFSQCVRHJCIU-PKOBYXMFSA-N 431.561 4.888 0 40 IJAB biogenic,in-vitro COC(=O)c1c(-c2ccccc2)noc1/C=C/c1c[nH]c(=O)c2c(-c3ccccc3)noc12 8762193 WRGHJJJAIBSOFC-OUKQBFOZSA-N 439.427 4.795 0 40 IJAB O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCC(c2nc3ccccc3s2)CC1 8774326 CPJDYCAROUFGAC-ZHACJKMWSA-N 428.561 4.961 0 40 IJAB COc1ccccc1CCNC(=O)Cc1csc(SCc2ccc(Cl)cc2)n1 8854351 PZMWTNIKBSHNDA-UHFFFAOYSA-N 432.998 4.999 0 40 IJAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc23)cc1 9045291 CBTJOGRUNWYKPG-UHFFFAOYSA-N 445.471 4.803 0 40 IJAB biogenic Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccco2)c1 9057306 ODHWPRKOLBVXLW-UHFFFAOYSA-N 432.505 4.574 0 40 IJAB COc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2cnn(Cc3ccccc3)c2)cc1 9208733 MYRSPJPTBPEXBQ-AREMUKBSSA-N 438.531 4.749 0 40 IJAB Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)NCCc2ccccc2)c1 9250142 AFPBJCCCYDLIER-UHFFFAOYSA-N 433.577 4.710 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)[C@@H](C)Oc3ccccc3)C3CCCCC3)n2)cc1 9355741 VJIHKOHXJDCUMM-GOSISDBHSA-N 435.524 4.874 0 40 IJAB COc1ccc(C)cc1-n1c(SCC(=O)c2ccc[nH]2)nc2cc(Cl)ccc2c1=O 9415449 BPBOWMZFFLMYGK-UHFFFAOYSA-N 439.924 4.659 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(-c3ccco3)n2C)c2ccccc2)c1 9535767 XXXUDFIIOFNYQJ-HXUWFJFHSA-N 432.505 4.750 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1 9616799 XLNFVXVKGXBDPC-UHFFFAOYSA-N 437.475 4.647 0 40 IJAB CCc1ccccc1N(C(C)=O)c1nc(CSc2nnnn2C2CCCC2)cs1 9711973 OPCWXSUWOINRDL-UHFFFAOYSA-N 428.587 4.784 0 40 IJAB Cc1ccc(C2=NN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)[C@@H](c3ccco3)C2)cc1 9783506 GLFVZELVXYQTQF-LJQANCHMSA-N 435.867 4.527 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c(C)n1C[C@@H]1CCCO1 9793150 WERCXWOYHWMBFE-INIZCTEOSA-N 436.537 4.790 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)c1nnc(-c2cccs2)o1 9799443 MEMGUFRDTZSTAG-MRVPVSSYSA-N 439.353 4.931 0 40 IJAB CN(CC(=O)Nc1ccccc1Sc1ccccc1)Cc1ccccc1N1CCOCC1 9952010 SSHSZQZMWGTTRR-UHFFFAOYSA-N 447.604 4.745 0 40 IJAB Cc1cccn2c(=O)cc(COC(=O)C3(Cc4nc5ccccc5s4)CCCCC3)nc12 9960238 AZUUFOCSCNQVMQ-UHFFFAOYSA-N 447.560 4.849 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(SCc2csc(-c3ccsc3)n2)nc1 12511703 MNPGLASDWWOXPU-UHFFFAOYSA-N 425.626 4.589 0 40 IJAB CCOc1cc2c(cc1CNC(=O)/C=C/c1ccc(OCc3cccnc3)cc1)O[C@H](C)C2 12536357 HRIXWGNYNCTGLQ-UFUQCMIWSA-N 444.531 4.712 0 40 IJAB COc1ccc(C(=O)NCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC 12539137 NIXMTYWKMKVZCU-UHFFFAOYSA-N 443.547 4.691 0 40 IJAB CCOC(=O)c1c(NC(=O)CN[C@@H](c2ccccc2)c2ccc(C)cc2)oc(C)c1C(C)=O 12615526 UYEJPPXVFPHTJL-DEOSSOPVSA-N 448.519 4.593 0 40 IJAB O=C([C@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)c1ccccc1)N1CCCC1 12700665 NJGYTYXIXXMGPV-JOCHJYFZSA-N 433.577 4.967 0 40 IJAB Cc1ccc(C)c(Sc2ccc(NC(=O)COCc3nc4ccccc4c(=O)[nH]3)cc2)c1 12750926 BWPZCAIYPITTNG-UHFFFAOYSA-N 445.544 4.846 0 40 IJAB CCOC(=O)c1sc2nc(CN(C)Cc3ccc(Cl)cc3Cl)nc(N)c2c1C 12761802 HBZFXMNMRVBZIK-UHFFFAOYSA-N 439.368 4.697 0 40 IJAB COc1ccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13026976 FULWYQWQJQYLRT-XMMPIXPASA-N 432.520 4.731 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(C)cc3)cc2c1 13511805 QPDMHQHGEMPAQH-UHFFFAOYSA-N 432.568 4.529 0 40 IJAB O=C(OCC(=O)c1cccs1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O 13856603 JBCREGJHYGVRHB-UHFFFAOYSA-N 441.464 4.742 0 40 IJAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1Cl 13879574 CFRKSYSWPAOLCN-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1OCC(F)(F)F 14127527 ZWZRNRRSQXKGCB-KRWDZBQOSA-N 428.838 4.674 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2cccc(Cl)c2Cl)cc1 14155614 ZAFBMPXQJKPQQR-UHFFFAOYSA-N 443.396 4.659 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(NC3CC3)s2)cc1 15513099 VBZUSNASKWSTCW-UHFFFAOYSA-N 432.596 4.508 0 40 IJAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 17096514 BYNPIIYARUWJKB-UHFFFAOYSA-N 429.501 4.741 0 40 IJAB O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCCC2 17098113 PQKVJJPCDREGHA-JKSUJKDBSA-N 432.586 4.519 0 40 IJAB Cc1c(N2C(=O)CS[C@@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 17198131 OFUNBJVVEDQBIX-HXUWFJFHSA-N 434.348 4.570 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CCc2ccccc2)C1 19591446 WUTQFGUYUNSCBF-AREMUKBSSA-N 432.589 4.555 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2OC)nc(C2CC2)n1 19592124 UNQLNHIWYCOSDR-NRFANRHFSA-N 441.535 4.599 0 40 IJAB CCOc1ccc(CN2CCC(c3ncc(C(=O)Nc4ccc(F)cc4)c(C)n3)CC2)cc1 19763891 TXSNQRJQPQFSMM-UHFFFAOYSA-N 448.542 4.955 0 40 IJAB OC(CN1CCN(c2cccc(Cl)c2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1 20365936 MFUFZUSVLSRMKN-UHFFFAOYSA-N 428.910 4.676 0 40 IJAB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 20519445 FGIYHNXMIJHZJO-IPVQETTRSA-N 440.568 4.814 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCC)cc2)n2c1nc1ccccc12 20675700 ZCJVEQXTECRCJG-DHIUTWEWSA-N 449.551 4.741 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22767580 POVOBQGWUSOGLM-JOCHJYFZSA-N 447.025 4.621 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2OC(F)F)cc1 23698411 ZOIPIYXGXAOWOP-UHFFFAOYSA-N 447.459 4.619 0 40 IJAB CSCC[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1nc2ccccc2s1 23935480 LBAPTWGXEMHSBE-YJBOKZPZSA-N 443.619 4.710 0 40 IJAB CN(Cc1ccc2ccccc2c1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 23982513 CUQCBNCMUVGSLZ-UHFFFAOYSA-N 435.527 4.725 0 40 IJAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 24054862 DHYJJEIGQVAHGS-UHFFFAOYSA-N 434.412 4.685 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCN(C)CC3)oc2c1 27662253 MKHYGSQYFJXRBS-OAQYLSRUSA-N 439.987 4.730 0 40 IJAB CC(=O)[C@@H](CN(C)Cc1ccccc1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841614 MNIWQTKSZAVDAO-ILBGXUMGSA-N 441.527 4.968 0 40 IJAB CC(=O)c1cccc(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)c1 32578480 UHOUJVOFDHDUJA-UHFFFAOYSA-N 427.460 4.932 0 40 IJAB Cc1nc(-c2cccc(NC(=O)Cc3cc4c(cc3Br)OCCO4)c2)cs1 32740813 FWIWTSWVUGVUPJ-UHFFFAOYSA-N 445.338 4.833 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 33040220 TXNBPJKUKNZQBR-RUZDIDTESA-N 433.527 4.645 0 40 IJAB CCOc1ccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 40337561 ICKKCSVHPKFOBD-XMMPIXPASA-N 429.476 4.822 0 40 IJAB Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc(N2CCC(C)CC2)n1 44169250 MTTPMBUXFKAIBY-UHFFFAOYSA-N 442.869 4.711 0 40 IJAB CCOc1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccc(OC)cc3)no2)cc1 46012250 AOUIOONIJBSSLK-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB C[C@H](NC(=O)Nc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 57015956 BEOGQCISYQTHMW-MBSDFSHPSA-N 438.572 4.961 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)CCc2c(C)noc2C)n1 72390681 FNPANUNIXZBKPX-QFIPXVFZSA-N 433.556 4.782 0 40 IJAB CCOC(=O)/C=C1\N[C@@]2(C)CCCC[C@H]2[C@]12C=C(C)[C@@H](c1cc(C)ccc1OC)CC2=O 85408709 WQVSDWDDNOWAJV-NXILVLJGSA-N 437.580 4.992 0 40 IJAB NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21 95571753 KJPBADHCKFUMIL-QHCPKHFHSA-N 449.411 4.707 0 40 IJAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 102766432 ILHSREBFKREXTF-DSNGMDLFSA-N 442.515 4.753 0 40 IJAB Cn1c(=O)c(C(=O)C[C@H](Nc2cccnc2)c2ccc(Cl)cc2)c(O)c2ccccc21 104827504 CACGRKJWDDPFHD-IBGZPJMESA-N 433.895 4.719 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1OC(C)C)S(C)(=O)=O 113966053 XCTXLTNJHAQHBU-UHFFFAOYSA-N 438.977 4.621 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 223089725 OIGDIRULDXXUGI-IBGZPJMESA-N 430.589 4.701 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C)cc1 223113681 FLWIONGDYLCGSK-SANMLTNESA-N 428.576 4.704 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223130750 DDJHDLAGMURCEL-FQEVSTJZSA-N 445.003 4.978 0 40 IJAB C[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223176015 NKHRMCAYJDVXBR-IBGZPJMESA-N 448.588 4.633 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2ccc(C)c(Cl)c2)cc1 223606231 LEFHBZKGTKTSRN-UHFFFAOYSA-N 447.000 4.769 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 224168926 AOYZNYZMDUGKTF-NRFANRHFSA-N 430.976 4.588 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1cccnc1 224595239 COOCKIOYOYOZHP-ZEQRLZLVSA-N 441.560 4.767 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224968636 SRHYRQAVQAABOH-NRFANRHFSA-N 436.596 4.802 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)c(C)c2)cc1 225181351 QKNWIXWVUZRXKN-KQWNVCNZSA-N 434.561 4.639 0 40 IJAB Cc1nccn1Cc1ccc(C(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 225300472 YSQPWPYOYGHAEQ-UHFFFAOYSA-N 429.524 4.517 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1 225926659 ZEMPWXOFJWODAS-UHFFFAOYSA-N 428.598 4.685 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)c2cnccn2)CC1 257292992 QNSKITDLTFIENN-QAQDUYKDSA-N 436.581 4.533 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)cc1 409155069 LKLBTBOATRFSFC-UHFFFAOYSA-N 445.386 4.901 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409228163 VABRKLFOUUMMOJ-WOJGMQOQSA-N 432.879 4.760 0 40 IJAB CC(C)CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1cccc(Cl)c1)O2 585267145 KDVAAZXQOVDYAF-XMMPIXPASA-N 429.944 4.849 0 40 IJAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CC[C@H](C(C)(C)C)C3)cc1 643951 FZPJYLNSTRDWOM-SFHVURJKSA-N 440.609 4.932 0 40 IJAB Cc1cc2cc(CN(Cc3cccnc3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C 878820 JQURHAJNIKZGEQ-UHFFFAOYSA-N 434.609 4.749 0 40 IJAB O=S(=O)(c1cccc2ccccc12)N1CCC[C@H](c2nc(-c3cccs3)no2)C1 1364345 YPPOITTWHGRDRJ-INIZCTEOSA-N 425.535 4.520 0 40 IJAB CCN(C(=S)NC(=O)COc1ccc2ccccc2c1Br)c1ccccc1 2135856 DTFHJAZJLYNGLX-UHFFFAOYSA-N 443.366 4.909 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1 2218172 NRXGLSCFGCIDSJ-UHFFFAOYSA-N 434.521 4.538 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C 3306177 CEHWCAOZLWJUMM-WUKNDPDISA-N 445.563 4.873 0 40 IJAB CCN(CC)CCN(C(=O)c1cc(OC)cc(OC)c1)c1nc2c(C)cccc2s1 5121927 ABEMZKKTLSCBFA-UHFFFAOYSA-N 427.570 4.611 0 40 IJAB Cc1ccc(NC(=O)[C@@H](CCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1C 8434784 SETSYEAATDYINU-OAQYLSRUSA-N 440.540 4.659 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccncc1 8439187 GOQYFGPLSWYKHI-HYARGMPZSA-N 432.501 4.906 0 40 IJAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 8606646 ZLBIJHLTFLOTDR-VWLOTQADSA-N 440.503 4.712 0 40 IJAB Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C3)c2C)cc1Cl 8624017 YXGBTVYQLSAATE-QZTJIDSGSA-N 443.975 4.870 0 40 IJAB biogenic,in-vitro C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2)C(=O)Nc1ccccc1-c1ccccc1 8716100 QFXYYLLMNJOADX-HOTGVXAUSA-N 446.528 4.970 0 40 IJAB C[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)n1N)c1nnc(-c2ccccc2)o1 8825541 FFIRNAQMYIGVSV-CYBMUJFWSA-N 447.545 4.742 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccc(F)cc3C)ccc1O2 8961494 NHWIGCABXZLBAF-UHFFFAOYSA-N 426.469 4.626 0 40 IJAB CCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9125948 QEVBWBLTJGOEQA-AUUYWEPGSA-N 441.622 4.524 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1C)S2 9239649 FIAKFFQYMASSEC-UXHICEINSA-N 441.988 4.899 0 40 IJAB COc1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1 9366807 GAVCMZRTJNQLIZ-UHFFFAOYSA-N 436.356 4.854 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)NCC1CCCCC1 9492439 ARXLORNFDZLXRL-UHFFFAOYSA-N 438.572 4.921 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)OCC(=O)c1ccc(Cl)s1 9589126 FVGWBGLLOIMJTC-UHFFFAOYSA-N 429.306 4.623 0 40 IJAB Cn1c(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)nnc1C1CC1 9815590 HQNDPFOFUQCZQW-QGZVFWFLSA-N 447.520 4.502 0 40 IJAB CCc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10326615 HPERDYYPGUFAAW-GOSISDBHSA-N 434.561 4.950 0 40 IJAB CC(C)[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 11287615 DRCBEVFFLLBCGW-BWKNWUBXSA-N 426.532 4.637 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccccc2Cl)cc1OCCC 11915530 SVNODTYXLNKQOL-UHFFFAOYSA-N 445.903 4.985 0 40 IJAB COCCCn1c(=O)c2ccccc2n2c(SCc3ccc(C(C)(C)C)cc3)nnc12 12046655 VIMXBUUVFYUEIP-UHFFFAOYSA-N 436.581 4.671 0 40 IJAB Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCC4)cc1 12583848 CJXBHFWPKPQWNF-UHFFFAOYSA-N 436.558 4.871 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 13068941 QLVDUNZGBZRIHW-UHFFFAOYSA-N 444.597 4.810 0 40 IJAB O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)Nc1ccc2c(c1)OCCCO2 13109967 DDHASVJHCRTRJU-UHFFFAOYSA-N 437.879 4.750 0 40 IJAB CC(C)Oc1ccc(NC(=O)N2CCN(C(=O)Nc3ccc(OC(C)C)cc3)CC2)cc1 13566596 OWMPCECXANAAQS-UHFFFAOYSA-N 440.544 4.643 0 40 IJAB CCCC(=O)N1N=C(c2ccc(Br)cc2)Sc2c1nc(C)n2C(=O)CCC 16777587 FIIMGRXDVWWTGU-UHFFFAOYSA-N 449.374 4.995 0 40 IJAB Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc2O)cc1 16806828 OOAKKKXTWJJMPQ-UHFFFAOYSA-N 435.336 4.514 0 40 IJAB Cc1cc(C(F)(F)F)c2c(=O)[nH]c(C3CCN(C(=O)CCc4ccccc4)CC3)cc2n1 19568540 ICELSNAGHLBKAA-UHFFFAOYSA-N 443.469 4.589 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19645106 KOWNRXAXXUDPOP-KBMXLJTQSA-N 446.613 4.621 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)CC2CCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19740744 LVJBVYZPDYHMCO-JOCHJYFZSA-N 432.568 4.508 0 40 IJAB COc1ccccc1[C@@H](c1c(NC(=O)c2ccccc2)sc(C)c1C)N1CCN(C)CC1 19880262 VNRUTIFIWNEGGV-DEOSSOPVSA-N 449.620 4.963 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(CC)cc2)n2c1nc1ccccc12 20675683 VXHMBSRURXCDSI-PKTZIBPZSA-N 433.552 4.904 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N(Cc1coc(-c2ccccc2)n1)Cc1ccco1 21298367 DFWIQEMGLNIZOZ-UHFFFAOYSA-N 428.897 4.979 0 40 IJAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22428234 BXNOVBQYPWQOKT-HXUWFJFHSA-N 436.577 4.630 0 40 IJAB COc1ccc(-c2noc(-c3ccc(NC(=O)[C@H](C)Oc4ccccc4OC)cc3)n2)cc1 32624040 GZUXSGOMCXMOIS-INIZCTEOSA-N 445.475 4.827 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1F 33067947 WFGGFSXNCQCMIA-UHFFFAOYSA-N 446.482 4.982 0 40 IJAB CCOc1cc(C(=O)Nc2ccccc2I)cc(Cl)c1OC 33655418 SUICGTXEAGRRDH-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 33692925 LXVJQXDFJSEHPJ-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB CCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 33971493 MAUQAXOHCVNUMX-SVKRATOZSA-N 449.522 4.997 0 40 IJAB in-vitro CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 38855425 DEEQJZBFFZPVSN-IEBWSBKVSA-N 427.976 4.719 0 40 IJAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CCc1ncc(-c2ccccc2Cl)o1 40056808 PCIRTDVEOLIAQK-HNNXBMFYSA-N 446.956 4.551 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F 57426102 BXIDAFSVCFZDOO-UHFFFAOYSA-N 439.537 4.685 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)O[C@@H]1CCC[C@H]1n1cccn1 62639878 ZJZZPSYRMDIQJR-WOJBJXKFSA-N 432.446 4.584 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc2c(c1)OCCCO2 64987254 YHSOORFXZHHAAW-UHFFFAOYSA-N 444.944 4.511 0 40 IJAB CCOC(=O)c1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(C)cn2)c1 67296504 QMBRSAFOMRGIIJ-PNHLSOANSA-N 427.460 4.798 0 40 IJAB CN(CCC(=O)N1CCC[C@H]1c1cccc(Nc2nccs2)n1)c1ccccc1F 72375896 SJJDLYHUMVFSMA-IBGZPJMESA-N 425.533 4.611 0 40 IJAB O=C(CCC(=O)N1CCC[C@@H]1C[C@@H](O)c1cccs1)c1ccc(Br)cc1 79045405 SRUAABSURDRTGD-SJLPKXTDSA-N 436.371 4.588 0 40 IJAB Cc1nc(-c2cc3c(s2)CCN(C(=O)Cc2nc(-c4ccco4)oc2C)C3)cs1 95459282 UASHPAYCDMQDMF-UHFFFAOYSA-N 425.535 4.864 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)nc(-c3cccc(Cl)c3)n2)CC1 98212679 BWRSMSVZDLRNJJ-UHFFFAOYSA-N 442.869 4.873 0 40 IJAB FC(F)Oc1ccc(-c2nnc(C34C[C@@H]5C[C@@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1 102573227 KYPJAGKFLNZFSU-VRTLLEBXSA-N 447.873 4.830 0 40 IJAB C[C@H](C(=O)Nc1cccc2ccccc12)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220245604 PCZQSPRKEXFRIW-CYBMUJFWSA-N 437.348 4.940 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 222564493 XNHKHHYVVLUSMT-URXFXBBRSA-N 440.653 4.993 0 40 IJAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C)CC(C)(C)O2 222874347 UVUYCKGZESAHSB-IBGZPJMESA-N 433.570 4.716 0 40 IJAB Fc1ccc(C2(CNC(=S)Nc3ccc(Sc4ncccn4)nc3)CCCC2)cc1 223984624 GSZYNXGNLRFVCR-UHFFFAOYSA-N 439.585 4.960 0 40 IJAB Cc1ccccc1CN(C(=O)CSc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C 224112467 DOQXQQYSGBZQLH-GOSISDBHSA-N 433.017 4.930 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NC(C(C)C)C(C)C)c2)cc1 224341496 FYFPQHLRJXCTGT-UHFFFAOYSA-N 437.005 4.884 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 224386880 QMBMPYCSDYLVQY-INIZCTEOSA-N 437.367 4.562 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3)cc2)c1 224537653 NPZXHHADTRRZPC-UHFFFAOYSA-N 442.562 4.617 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 225135201 RDRKFHNMFYOBAQ-ROUUACIJSA-N 433.017 4.905 0 40 IJAB C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225933394 PVJPWSUPEKHJKA-MRXNPFEDSA-N 445.036 4.596 0 40 IJAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)c3cscn3)[C@H]1CCCCC(=O)N2 257223365 DXAIXTZVENSTFL-ZWOKBUDYSA-N 437.487 4.567 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)C2CCCCC2)CC1 257254629 KEAXADRPEFXEPN-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB COc1cc(CCC(=O)N2CCC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)n3)C2)on1 257344920 ZZFWAJFJJWHKQB-QGZVFWFLSA-N 438.503 4.608 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 408546095 CEHQOGUCBNITNZ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3ccc(NC(C)=O)cc3)sc2n1 408618785 GPQVQKWIAROWMI-UHFFFAOYSA-N 441.582 4.614 0 40 IJAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408663385 SAOYGBJFLMWWQY-TUUBTQOTSA-N 438.285 4.923 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Br)cc3)C(=O)[C@H]2C1 408684834 PMTIFOBWAMOJIY-AEFFLSMTSA-N 439.309 4.547 0 40 IJAB Cc1cccc2c(C(=O)NC[C@H]3CCCO3)cc(-c3ccc(Br)cc3)nc12 408685456 QSEATQNGQZVLKX-QGZVFWFLSA-N 425.326 4.882 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(F)cc1 408865879 CJECESOPIZHSPF-CHHVJCJISA-N 425.268 4.808 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc2ccccc2c1 409127967 DIRCLXCNGWTRJM-CIAFOILYSA-N 449.484 4.548 0 40 IJAB O=C(O)c1ccc([C@@H]2CC(=O)c3cc(Br)cc(Br)c3O2)cc1 526059773 CCWTUSLJHBFWRY-AWEZNQCLSA-N 426.060 4.616 0 40 IJAB COc1cc(CN[C@@H]2CCN(C(=O)CCc3ccccc3)C2)c(-c2ccccc2)cc1OC 538494292 KVBRGNISXCXOOZ-XMMPIXPASA-N 444.575 4.694 0 40 IJAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(F)cc3)CCCC[C@H]12 2037981128 WEOOCPKRZRUNHR-ILBGXUMGSA-N 440.559 4.510 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c1 884919 NSEIMWKOULWVTI-QFIPXVFZSA-N 435.593 4.831 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1 892269 DCYICKMQYVAEDT-UHFFFAOYSA-N 430.533 4.933 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 929556 ZSYFXQDYEZCWEQ-LBPRGKRZSA-N 437.594 4.811 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)c1cnccn1 1333203 PFRWODQHZDTGKL-DEOSSOPVSA-N 440.478 4.638 0 40 IJAB COc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4cccc(C)c4)N3C2=O)cc1 2119620 SKPJULCXIVISIG-ZCYQVOJMSA-N 437.499 4.968 0 40 IJAB biogenic CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C 2641450 AYBNPXPWXDZLKJ-UHFFFAOYSA-N 434.521 4.709 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)c1 3256696 VDEQJPBSWJLDJB-UHFFFAOYSA-N 442.440 4.886 0 40 IJAB CC(=O)OC[C@](C)(O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4104849 MBYFFXYPNVJEFW-HYSRUFNASA-N 432.601 4.811 0 40 IJAB biogenic,in-vitro O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1 4132960 VUQJVEVIOSKOOT-YQORSWRPSA-N 448.291 4.729 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2C2CCCC2)cc1 4329232 CFNCGTHCQXGBIZ-UHFFFAOYSA-N 426.586 4.599 0 40 IJAB Cc1ccc(CN(C)C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(C)c1 8725943 UOVJBNGWHWKWNH-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1 8773163 LOARSGQKLUDPFO-UHFFFAOYSA-N 429.592 4.749 0 40 IJAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(C)c3)cs2)cc1 8851567 XPRDTPGADWNBAR-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB O=C1C[C@@](/C=C/c2ccccc2)(C(=O)NC2CCCC2)N1c1ccc(Br)cc1 9129927 UVLRYPZDEIHFRU-NSFRLNINSA-N 439.353 4.697 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(CC)cc1)S2 9295095 UUYXOBVSMSUVQO-VXKWHMMOSA-N 435.597 4.753 0 40 IJAB CCCCN1C(=O)c2cccc3c(NC(=O)c4cccc(S(=O)(=O)CC)c4)ccc1c23 9347419 IRJIYGCBHANSLG-UHFFFAOYSA-N 436.533 4.646 0 40 IJAB O=C(CN(Cc1cccs1)Cc1cccs1)Nc1ccc(N2CCCC2=O)cc1 9869361 YTMQYXORARBUKG-UHFFFAOYSA-N 425.579 4.577 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2ccc(N3CCCC3)cc2)cc1 10036940 WSPXTLNBPSZZAV-UHFFFAOYSA-N 444.535 4.598 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccccc3N3CCCC3=O)c2n1 10037799 LHJMQXWWGZDVIW-UHFFFAOYSA-N 444.318 4.994 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2OC)cc1 10060290 KTFRDXULSCNXTI-PKTZIBPZSA-N 440.503 4.677 0 40 IJAB O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccnn1Cc1ccccc1Cl 10348437 DVCFDAWPZYTQRY-UHFFFAOYSA-N 426.851 4.729 0 40 IJAB CC(C)C(=O)N1CCCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21 12220055 ZZDIQHNPCITKJS-UHFFFAOYSA-N 425.579 4.988 0 40 IJAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCc2ccccc21 12773815 JNWDPVYWDLGAIB-UHFFFAOYSA-N 439.587 4.536 0 40 IJAB O=C(CN(Cc1ccc(F)cc1)C(=O)c1nsc(Cl)c1Cl)NC1CCCCC1 13027169 AOELJJQIIUZEML-UHFFFAOYSA-N 444.359 4.680 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 13150108 HYGNKLRPALXNES-UHFFFAOYSA-N 436.512 4.520 0 40 IJAB Cc1ccc(S(=O)(=O)N(CCC(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1 13150145 FRSQICCGCRHJKK-UHFFFAOYSA-N 428.941 4.873 0 40 IJAB Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@H]3c1ccco1 13573596 JKEVFVJHGYDXNW-NRFANRHFSA-N 426.432 4.596 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 13676917 QSCWLWXQSJQGTA-UHFFFAOYSA-N 442.625 4.642 0 40 IJAB O=C(CCn1ccc2cc(Br)ccc21)NC1CCN(Cc2ccccc2)CC1 13733207 NCSBKNCCLFURAV-UHFFFAOYSA-N 440.385 4.575 0 40 IJAB CCc1ccc(-c2nc(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)cs2)cc1 15639170 ZFLXDUMAMHGVTJ-SFHVURJKSA-N 435.549 4.534 0 40 IJAB Cn1ccnc1[C@H](NC(=O)c1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 16263155 MFFANVJKNZVUQV-GOSISDBHSA-N 426.904 4.856 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1 16844987 BXJHKJFPATVGQP-UHFFFAOYSA-N 449.557 4.595 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(-c3ccccc3)csc2c1=O 16845013 LBZBFHFMPAHWHS-UHFFFAOYSA-N 425.510 4.532 0 40 IJAB Cn1cccc1-c1cc(C(=O)N2CCC(c3onc4c3C[C@H](C(C)(C)C)CC4)CC2)[nH]n1 19082450 PGLBVIHCZIZSJF-QGZVFWFLSA-N 435.572 4.574 0 40 IJAB CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4ccc(C)cc4C)C3)cc2N1 19500912 PWZBKINEXBLNDF-HLIPFELVSA-N 449.521 4.626 0 40 IJAB Cc1c(CN2CCNC(=O)[C@H](Cc3ccccc3-c3cccnc3)C2)oc2ccccc12 19566391 VLCXSPGMQLTLGE-JOCHJYFZSA-N 425.532 4.594 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 20061918 HOVCVQJCUPKJAF-UHFFFAOYSA-N 446.878 4.786 0 40 IJAB O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 21124124 BKIGQGNULJRXJS-JYFOCSDGSA-N 437.543 4.701 0 40 IJAB Cc1nn(CCC(=O)N[C@H](C)c2ccccc2)c(C)c1CCC(=O)N[C@@H](C)c1ccccc1 25049174 BTRZGNKOTAIJTH-VQTJNVASSA-N 446.595 4.577 0 40 IJAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CCCN(C(=O)c2ccco2)C1 25325048 WDCQCTMEKBRVHF-UNMCSNQZSA-N 441.531 4.561 0 40 IJAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 25368668 JMYZHMDSKXKOGH-GOSISDBHSA-N 434.561 4.787 0 40 IJAB O=C(/C=C/c1ccc(SC(F)(F)F)cc1)NC[C@H](c1cccs1)N1CCOCC1 29846865 XUDAHTWJZKYCSP-ZGRWHYIRSA-N 442.528 4.563 0 40 IJAB CC1CCN([C@H](CNC(=O)c2ccc(F)cc2Br)c2cccs2)CC1 32748015 QTPHSJLJRBHPML-QGZVFWFLSA-N 425.367 4.853 0 40 IJAB O=c1c2sccc2n2c(SCc3ccc(F)cc3)nnc2n1Cc1ccc(F)cc1 35529360 SUEQBAYRJVERPU-UHFFFAOYSA-N 440.500 4.725 0 40 IJAB C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cccc3ccccc23)cc1)C(=O)O 35974011 IKPBDTCDYUYIPO-YARYAAFXSA-N 434.517 4.929 0 40 IJAB COc1cc(CNC(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)ccc1OC(F)F 40153049 VPEZIGVDTXFFSB-UHFFFAOYSA-N 430.329 4.607 0 40 IJAB C[C@H](Oc1cccc(Cl)c1Cl)C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 48355193 TYMXOAFQAFTGBQ-AWEZNQCLSA-N 444.318 4.724 0 40 IJAB Cc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4cccc(F)c4)cc3)cn2)cc1 49421967 NAGUBZYKMLGMMT-UHFFFAOYSA-N 428.467 4.884 0 40 IJAB CC(=O)N1CCC(N2CCC[C@@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)CC1 72358198 UZQONRZTLUXDFI-HSZRJFAPSA-N 431.502 4.839 0 40 IJAB COc1ccc2nc(CN3CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)ccc2c1 72398596 GJFHNYWRROEXLQ-NLFFAJNJSA-N 446.595 4.754 0 40 IJAB O=C(NCc1cn2cc(Br)ccc2n1)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 78648458 USYNCXNIDHWLLX-LSDHHAIUSA-N 438.247 4.536 0 40 IJAB CCOC(=O)c1oc(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)nc1C 78815490 FTMDBXSAPBNCNP-UHFFFAOYSA-N 440.843 4.511 0 40 IJAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4c2ccccc2)cc1 85879970 NHXLEVQANUCFRQ-SFHVURJKSA-N 428.440 4.918 0 40 IJAB biogenic Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3c(C)[nH]c4ccccc34)[C@H]2C1=O 101112815 YPXKOARMYJJBTQ-SDHSZQHLSA-N 437.499 4.836 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 138921968 NSTWKFRTVSSYBC-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1 139030590 NFFRHTNYIUQPAM-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB C[C@@H](CC(=O)NCCN1CCCC1)CC(=O)Nc1ccc(OCCC2CCCCC2)cc1 199429831 ARWCCTDYRVBSLP-NRFANRHFSA-N 443.632 4.603 0 40 IJAB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220709184 SMRLGUJNIDQUBC-HXUWFJFHSA-N 430.957 4.985 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 222473436 QZYUFKXZPNMSQU-HYBUGGRVSA-N 440.584 4.576 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(F)c3)c(Cl)c2)cc1 224093517 RSIJNJNBAFLBPG-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 224229942 MDSWVTLTZWZYLZ-LJQANCHMSA-N 430.976 4.689 0 40 IJAB Cc1ccc(N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1 224564754 ROKMXJQRLMZNFA-UHFFFAOYSA-N 449.576 4.651 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)cc1OC 225176284 KEDKBGLMOLUGFD-LEWJYISDSA-N 438.578 4.677 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225348185 GAQXGBVGSKANLY-IAGOWNOFSA-N 449.016 4.773 0 40 IJAB CCOC(=O)c1c(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)sc2c1CCCC2 225648344 BBRHRQDLMPPQFF-UHFFFAOYSA-N 445.562 4.766 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 225750683 KNRHQDDOUHMSEG-AUSIDOKSSA-N 442.625 4.651 0 40 IJAB CCOC(=O)C1(c2ccc(NC(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)cc2)CC1 225914820 PSLAELHKGTXYAR-UHFFFAOYSA-N 430.508 4.684 0 40 IJAB O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)C(F)(F)F 226320866 NNVRSGUMWAUKTH-UHFFFAOYSA-N 432.139 4.600 0 40 IJAB CCC1=CO[C@](CC)([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)CC1 226863503 SCQXXMAARAHUFR-ONJIFJTESA-N 432.520 4.618 0 40 IJAB Cc1cnc2c(C(=O)N3CCC[C@@H](c4cc(-c5ccc(F)cc5)cc(C)n4)C3)cnn2c1 257335585 YKXGEZCSCKRBRI-LJQANCHMSA-N 429.499 4.567 0 40 IJAB CC(C)COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408642835 OAFLIVKNYZOTGY-OAHLLOKOSA-N 449.334 4.798 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 408999258 QJIBAQGYZLJVDY-OAQYLSRUSA-N 434.517 4.686 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)Nc1ccc(Cl)cc1 409175156 QVCAFPQBABGXIO-NVNXTCNLSA-N 425.268 4.808 0 40 IJAB O=Cc1ccc(-c2ccc(C(=O)OCc3ccc(I)cc3)cc2)o1 409180028 VKUMMNRSMHWFEL-UHFFFAOYSA-N 432.213 4.721 0 40 IJAB CN1C(=O)N/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 409191654 KCKZCLMPZRCPJS-XDHOZWIPSA-N 437.293 4.704 0 40 IJAB COC1(c2noc(CCCc3ccc4c(c3)CC(=O)N4)n2)CCC(c2ccccc2)CC1 508629316 BBJIEBQIWRFHKG-UHFFFAOYSA-N 431.536 4.939 0 40 IJAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 874950 XBASZVPIAYWFRT-HXUWFJFHSA-N 439.556 4.662 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1 886663 YBNHRSZRUVXBDL-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB COc1cc(-c2nnc(N(CC(C)C)C(=O)c3ccccc3F)s2)cc(OC)c1OC 1356575 PWKWKOTZRMAZFX-UHFFFAOYSA-N 445.516 4.673 0 40 IJAB CCCCOC(=O)[C@@H]1CN2C(=NC1(C(F)(F)F)C(F)(F)F)Sc1ccccc12 1650162 DLJQUENQOYWJKA-JTQLQIEISA-N 426.382 4.791 0 40 IJAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1 3247893 XORLECQAECGEDW-UHFFFAOYSA-N 448.500 4.776 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 6193344 FBMSFCIZCSDEQI-UHFFFAOYSA-N 440.588 4.516 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(Cl)cc4C)ccc32)cc1 8613975 NFAJJNRRONVSBG-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB COc1cc(-c2cc(C(=O)O[C@@H]3CCCCC3=O)c3ccccc3n2)cc(OC)c1OC 8877729 JHOYFBPHYBWUMI-OAQYLSRUSA-N 435.476 4.596 0 40 IJAB COC(=O)c1c(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)sc2c1CCCC2 9063324 FYQPDDZQIIWUIN-UHFFFAOYSA-N 447.000 4.918 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)CN(Cc1ccco1)S(=O)(=O)/C=C/c1ccccc1 9377551 WBFAMXHWCODJIP-FYWRMAATSA-N 434.517 4.755 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCc1ccc(COCC(F)(F)F)cc1 9503765 PMRHKEICBCGNKA-UHFFFAOYSA-N 437.849 4.843 0 40 IJAB CSc1nc2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)cc2s1 9508765 XIHCCLYSLJIBKQ-KRWDZBQOSA-N 437.546 4.591 0 40 IJAB Cc1ccc(C(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 9582802 NCOPTFLLFGDBAB-UHFFFAOYSA-N 442.972 4.632 0 40 IJAB CCc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9629864 PXFLOXDPIZWRDA-UHFFFAOYSA-N 434.970 4.828 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(Cl)cc2NC(=O)Cc2ccc(OC)cc2)cc1 9668171 NBMJRLYWCDEWRI-UHFFFAOYSA-N 438.911 4.720 0 40 IJAB Cc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2F)N(c2ccc(C(=O)O)cc2)C3=O)cc1 9679116 ZPZCAJXFULSLLX-QHCPKHFHSA-N 427.435 4.972 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4sccc4c3)cc2)cc1 9714999 ADONOJKZKAMFEZ-UHFFFAOYSA-N 438.530 4.963 0 40 IJAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1cc2ccccc2o1 9778439 OSMDSPUVIYEDMN-AWEZNQCLSA-N 438.578 4.981 0 40 IJAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1nnc(-c2cccc(Br)c2)o1 9865438 NPJZDXDHBZSAGP-LLVKDONJSA-N 436.693 4.867 0 40 IJAB Cc1cc(C)cc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 10119421 GDYPHTFSCXFYEY-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB CC(C)NC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 12137153 GWUYXLUHTYJATM-UHFFFAOYSA-N 441.325 4.758 0 40 IJAB Cc1ccc(-c2csc(/C=C/c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3Cl)n2)cc1 12632210 QTFNIGDUJZSJHK-WAVCKPEOSA-N 433.986 4.807 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc(C(C)=O)cc4)c(C)c13)CCC(C)(C)O2 12901047 TZZSCKIROJFZJB-UHFFFAOYSA-N 449.503 4.597 0 40 IJAB biogenic CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)ccc21 12977360 ZKAKZVBEFSULNU-UHFFFAOYSA-N 428.315 4.590 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C 13096447 LGZJUABHDKVPLC-UTKZUKDTSA-N 444.597 4.928 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCc3ncc(-c4ccccc4)o3)n2N)c1 13112186 USHJDKUJNLQXQM-UHFFFAOYSA-N 435.553 4.950 0 40 IJAB CCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)cc2C1=O 13129505 JIMHQURZSOXGGQ-UHFFFAOYSA-N 444.516 4.940 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1CCc1ccccc1 13688392 OSOMYBQLASUZEE-UHFFFAOYSA-N 434.561 4.509 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 14076506 OQZSNXIMPRGMKL-UHFFFAOYSA-N 433.558 4.969 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 14793040 KKFGYZAAPBNHQI-UHFFFAOYSA-N 442.471 4.988 0 40 IJAB biogenic O=C(Nc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 16032337 ANGCRZIAJCCULV-UHFFFAOYSA-N 447.771 4.686 0 40 IJAB O=C(N[C@@H](c1nccs1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1ccccc1 19369034 GVPAEGKKXZWRBM-GHTZIAJQSA-N 427.520 4.805 0 40 IJAB CC(C)c1nccn1CC(=O)N1CCC[C@@H](c2nc(Nc3ccccc3)n3ccsc23)C1 19454364 POCNBKPBKJCZFC-GOSISDBHSA-N 448.596 4.866 0 40 IJAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1cccc(C(F)(F)F)c1 19570970 REUWQNACZMVECQ-IBGZPJMESA-N 429.442 4.766 0 40 IJAB CCCOC(=O)c1cccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)c1 19809898 KBBRIRUGJQQSEI-UHFFFAOYSA-N 428.282 4.944 0 40 IJAB Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1CCC(C)C 19991306 RJDRPTRHANXEHK-UHFFFAOYSA-N 430.596 4.579 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2ccccc23)c1 20355991 GQOUFJIMIPDYSI-UHFFFAOYSA-N 449.580 4.862 0 40 IJAB Cc1cc(C(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c(C)n1-c1nccs1 22183844 LRZGCVJRRMZZJZ-UHFFFAOYSA-N 446.557 4.872 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(Cl)cc2)cc1 22276065 CBBJPPDAITXWIL-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB COc1ccc(-c2csc3ncn(Cc4cc(=O)oc5cc(C)ccc45)c(=O)c23)cc1 22984535 UHVFPZNDMDZXHU-UHFFFAOYSA-N 430.485 4.597 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)N3CCC(NC(=O)c4ccccc4)CC3)cs2)cc1 24865548 AWIMUSCWTFIOBJ-UHFFFAOYSA-N 433.577 4.968 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCO[C@H](c2ccccc2)C1 27907711 QZFAOALOHLSBGZ-VWLOTQADSA-N 439.515 4.762 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1cccc(F)c1)Nc1ccc(Br)cc1 28000724 CRYXNXXHIOVBEZ-UHFFFAOYSA-N 443.272 4.858 0 40 IJAB CSc1ccccc1NC(=O)CN(C)CCC(=O)Nc1cc(Cl)ccc1Cl 31039902 OXRBQBCZALPBHE-UHFFFAOYSA-N 426.369 4.614 0 40 IJAB CC(C)Cn1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nc2ncccc2c1=O 32893443 WTGGPTDIJCJPCR-QGZVFWFLSA-N 446.576 4.570 0 40 IJAB O=C(CCc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 33000285 VWKKXFMYZDFYDQ-UHFFFAOYSA-N 425.579 4.582 0 40 IJAB O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccccc1Cl 35289532 MANXDJKMZXJKIN-UHFFFAOYSA-N 439.349 4.828 0 40 IJAB CCn1ncc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4)c3n2)c1C 36617290 FOPKCHGXHYWSSL-UHFFFAOYSA-N 427.480 4.881 0 40 IJAB Cc1sc2nc([C@H](C)OC(=O)c3[nH]c4ccccc4c3Br)[nH]c(=O)c2c1C 40106444 PZAONTJTWNRHCZ-VIFPVBQESA-N 446.326 4.763 0 40 IJAB Clc1ccc(CN2CCN(c3nc(N4CCCCCC4)c4ccccc4n3)CC2)cc1 41149363 BTKBZUIXEHIRRA-UHFFFAOYSA-N 436.003 4.986 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 57488498 RBKUHAUYNUUNLF-UHFFFAOYSA-N 429.611 4.805 0 40 IJAB CCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1 67219655 WEYTVUQCKFPMNB-UHFFFAOYSA-N 438.519 4.586 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H](c1cccc(F)c1)N1CCOCC1 72296583 IFYFTVLCINHTJA-HSZRJFAPSA-N 431.467 4.646 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1ccccc1 72370471 YWSIIPLIBLIDSZ-IBGZPJMESA-N 436.577 4.515 0 40 IJAB Cc1nc(Nc2cccc([C@@H]3CCCN3C(=O)CN3CCc4ccccc4C3)n2)sc1C 72375329 IGEAHNSRKNVAJD-QFIPXVFZSA-N 447.608 4.620 0 40 IJAB O=C(CCn1ncc2ccccc21)N[C@@H]1CCCc2c1cnn2Cc1ccc(Cl)cc1 72396963 NRZHVWCKWUXFKU-OAQYLSRUSA-N 433.943 4.518 0 40 IJAB CCc1nn2c(c1-c1ccccc1)NC(=O)[C@@H]2CC(=O)Nc1cccc(C(F)(F)F)c1 72453221 FSIJMGSGQIQLEP-KRWDZBQOSA-N 428.414 4.653 0 40 IJAB O=S(=O)(c1ccccc1OC(F)(F)F)N(CCc1cccs1)Cc1ccco1 96120285 OTWPOYRRUDUORD-UHFFFAOYSA-N 431.457 4.673 0 40 IJAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3cccs3)CC2)Oc2ccccc21 96243257 PNLLKQVGVIWGNH-GOSISDBHSA-N 426.582 4.548 0 40 IJAB O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 101240737 LHPQSRRKPNSPDW-KBPBESRZSA-N 429.303 4.675 0 40 IJAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1OC 102669748 JEJYFVLRXKTNRC-HOYKHHGWSA-N 430.508 4.977 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102763038 KRABEFAWQGNOTJ-HKBOAZHASA-N 440.833 4.669 0 40 IJAB COc1c(Cl)ccc2c(Cl)c(C(=O)NCC(=O)Nc3ccc(F)cc3)sc12 107687039 UIPVPMKHOYTDEO-UHFFFAOYSA-N 427.284 4.724 0 40 IJAB C[C@H]1CCCN(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)cc2)C1 219242052 JHYJCGKJHIDDHC-KRWDZBQOSA-N 438.959 4.894 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 222534408 AWFKGTKVKKVLLA-YKSBVNFPSA-N 440.584 4.576 0 40 IJAB CCOc1ccc(N(CCCC(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 222620712 LXOIOVCJCDHQDR-UHFFFAOYSA-N 432.586 4.702 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223477002 BUNMWFXIVFYTCO-RUZDIDTESA-N 434.511 4.631 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224102205 LMDIQCMTBHKGEO-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccccc3Cl)ccc2C)cc1 224322853 YTVSCCAXXKHAOH-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3Cl)c2)c1 224487688 MYELWWOGKDMLEK-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)c1 224659931 KCPWQKNFYAHFOT-UHFFFAOYSA-N 428.598 4.580 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225583097 NUEISTFFMXRTBF-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1sccc1C 225679481 RDEYHVMPBXXYIL-RTWAWAEBSA-N 436.606 4.761 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2cccc(Cl)c2)cc1 226029773 DSWMFLMQYXFQDO-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB COCCOc1cccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC(C)C)c1 257316628 VGJQIEFBESOXIS-VSCLMIGZSA-N 429.601 4.757 0 40 IJAB CCOc1ccc(S(=O)(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1Cl 260753628 ZZZPODQANSOKGQ-LLVKDONJSA-N 430.751 4.641 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(C)C)cc3)C2)cc1C 408554103 BSCJGGPPALMRBB-FQEVSTJZSA-N 444.597 4.557 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408601703 BIRFYVDGYUDMEU-IQGLISFBSA-N 434.561 4.805 0 40 IJAB O=C(NC1CCCCC1)c1nc(-c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 408692486 NMOBCDUVVGNZJW-UHFFFAOYSA-N 443.320 4.898 0 40 IJAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 409050021 ZMXRSPCKZPVASN-GIDUJCDVSA-N 441.698 4.805 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1O[C@@H](C)CC 409212022 PENMEAQTSAQIRE-GNVFRLJNSA-N 435.542 4.641 0 40 IJAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccccc4)c3)C2=O)CC1 409362463 UXSIEBUSEPXRSK-RCCKNPSSSA-N 436.533 4.774 0 40 IJAB Cc1ccc(F)c2c1CCCN2C(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 521872295 GEFQVCFDILAIIF-QHCPKHFHSA-N 430.479 4.669 0 40 IJAB COCc1cccc(C(=O)N2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1 2037912686 UTQLKFPGPQZAHZ-DEOSSOPVSA-N 431.960 4.539 0 40 IJAB CC(=O)N(C)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 671250 MONUIRIRJGWULE-UHFFFAOYSA-N 427.298 4.603 0 40 IJAB Cc1cc2sc(NC(=S)NC(=O)COc3ccccc3Cl)nc2cc1Cl 1264794 ZFICQDFKVQCQJF-UHFFFAOYSA-N 426.350 4.804 0 40 IJAB Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4C)C3)n2)cc1 1363251 UWPHLVKAXSTPGW-KRWDZBQOSA-N 431.945 4.575 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc2n(Cc3ccccc3)c3ccccc3n12 1364855 KYHXOOMLCLNEJT-ROUUACIJSA-N 433.581 4.614 0 40 IJAB CCCCCOC(=O)CSc1nnc2c3c4c(sc3nc(CC)n12)COC(C)(C)C4 2214857 UBXUNBUFZHIPCK-UHFFFAOYSA-N 448.614 4.578 0 40 IJAB COc1ccccc1CCNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12 2769737 KZJWRLMENBILIY-UHFFFAOYSA-N 436.462 4.623 0 40 IJAB COc1cccc(NC(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)c1 2933008 SYIBIHGDNYYBKB-UHFFFAOYSA-N 430.533 4.981 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 3346871 BZFWGQOWGYSRPX-UHFFFAOYSA-N 449.963 4.756 0 40 IJAB CCOC(=O)c1cc2c(s1)Sc1[nH]c(C(=O)OCC)c(N)c1[C@@H]2c1ccccc1 3852160 PHZALIWEJMYMMQ-CQSZACIVSA-N 428.535 4.657 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc(OCC)c1OCC 5440732 KTZDTNDCSCJNOA-UHFFFAOYSA-N 426.513 4.570 0 40 IJAB COc1cc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)cc(OC)c1OC 6906477 QKDTXPPLRFEODE-UHFFFAOYSA-N 437.308 4.852 0 40 IJAB O=C(CCN1CCC[C@@H](c2nc3ccccc3s2)C1)Nc1ccc(N2CCCC2=O)cc1 8709262 BTLKBKGWRFMFRF-GOSISDBHSA-N 448.592 4.631 0 40 IJAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SC/C=C/c1ccccc1)=N2 8873481 CDZDQXPZAMBJNI-OGECGYFKSA-N 435.549 4.765 0 40 IJAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccccc4Cl)s3)CC2=O)cc1 9199262 YUSCLKVDTYCLEY-CQSZACIVSA-N 426.929 4.527 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)Nc1ccccc1C(C)(C)C 9284344 DFNKENRYEHOLIR-UHFFFAOYSA-N 436.508 4.963 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(CC)cc1)S2 9295094 UUYXOBVSMSUVQO-YADHBBJMSA-N 435.597 4.753 0 40 IJAB CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409124 VFEVQDXACMLVAQ-DEOSSOPVSA-N 435.524 4.541 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1)NCc1ccco1 9469529 UQBJRMYPFBYAOS-UHFFFAOYSA-N 449.576 4.931 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10111880 TXZFANWRYXWXDM-MRXNPFEDSA-N 437.005 4.589 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 10324419 JOXCMJKBSUEHHC-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccccc4OC)n3C)cc2C1 10440387 OJJCXITXVJPXFY-AWEZNQCLSA-N 442.610 4.798 0 40 IJAB COCCn1c(SCc2cc(-c3ccc(OC)cc3)no2)nnc1-c1cccc(C)c1 10620520 VQKVSXNQOFSXOO-UHFFFAOYSA-N 436.537 4.856 0 40 IJAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(Cl)c1 11614685 BAOUXTBRHJMZJI-IBGZPJMESA-N 431.319 4.597 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cc1C 12254285 BZFJMKSGOCZHDZ-JPYJTQIMSA-N 430.552 4.753 0 40 IJAB O=C(c1c(-n2cccc2)sc2c1CCCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12567658 OYPXRJWRQAKXFG-UHFFFAOYSA-N 446.576 4.538 0 40 IJAB CN(Cc1ccc(Cl)cc1Cl)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12811685 CEXDNFKZMQIPOD-JXMROGBWSA-N 431.363 4.904 0 40 IJAB O=c1[nH]c(CSc2nnc3n2CCCCC3)nc2cc(-c3ccc(Cl)cc3)sc12 12814112 ULVHQXMGNOGHMO-UHFFFAOYSA-N 443.985 4.915 0 40 IJAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C1=O 13040918 RSUOIEBACRZDEH-QFIPXVFZSA-N 442.878 4.667 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@@H]1CCSc2ccccc21 13069100 YOYCUWHROJDPGT-HXUWFJFHSA-N 430.529 4.569 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(F)c4)[C@H]3C2=O)cc1 13810672 WMNHFELYSHGHNV-SGNDLWITSA-N 446.478 4.666 0 40 IJAB Cc1cccc(NC(=O)CNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c1C 14094382 NQIKLRJREICFTP-UHFFFAOYSA-N 440.499 4.754 0 40 IJAB Cc1cc(C)n(CCC(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)n1 14110039 UTVNYNLYLKPXOS-UHFFFAOYSA-N 445.548 4.905 0 40 IJAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCc1ncc(-c2ccccc2Cl)o1 14526336 GAPWKLIUTBIHKH-INIZCTEOSA-N 435.915 4.728 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NC1C2CC3CC(C2)CC1C3 16322260 IMWHGYBSZZVLLN-SYSDIAMWSA-N 427.397 4.576 0 40 IJAB CCc1ccc(-c2cc3c(SCC(=O)Nc4ccc(OC)cc4OC)nccn3n2)cc1 16841638 MDSRYKCIBXZBFS-UHFFFAOYSA-N 448.548 4.707 0 40 IJAB Cc1ccc(C)c(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)c1 17026366 COGPDRZQHVZUMV-UHFFFAOYSA-N 446.482 4.577 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccsc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O 17098232 VZFXWLCPZKYMQK-BRXCMPCDSA-N 432.929 4.729 0 40 IJAB O=C(Nc1ccc(Br)cc1Br)c1cccc(N2CCCC2=O)c1 18079327 KSEZENADBLTGIO-UHFFFAOYSA-N 438.119 4.591 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)[C@@H]2CC23CCC3)C1 19449043 UHGHTIPUJZDGHM-RBJSKKJNSA-N 430.592 4.830 0 40 IJAB CCN1CCN(C(=O)[C@H]2CC=CCC2)C[C@H](Cc2ccccc2-c2ccccc2OC)C1=O 19527674 LOKSIDLLQNSJDP-GMAHTHKFSA-N 446.591 4.568 0 40 IJAB COc1cccc(OC)c1CN1CCC(c2noc3nc(C)cc(C(F)(F)F)c23)CC1 19569111 XOVNJSOEFQFDKI-UHFFFAOYSA-N 435.446 4.947 0 40 IJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20107262 GMOWMQXVZLOGFE-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB Cc1ccc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)Nc3ccc(C(C)C)cc3)c2n1 20579533 DFDGEIPNSQEJFQ-UHFFFAOYSA-N 439.515 4.698 0 40 IJAB O=C(CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(Cl)cc1)C3)c1ccccc1 20632563 RHTQQWICLZAITC-MRXNPFEDSA-N 448.935 4.665 0 40 IJAB O=C(c1cccc2c1C(=O)N(c1ccccc1)C2)N1CCc2[nH]c3ccc(F)cc3c2C1 20721161 NSVOZZAPPPMUNP-UHFFFAOYSA-N 425.463 4.666 0 40 IJAB CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1 20763662 UNSNHLHMJSQMSO-QFIPXVFZSA-N 447.560 4.769 0 40 IJAB biogenic CSc1ccc(S(=O)(=O)Nc2ccc(OC(C)C)cc2)cc1C(=O)N1CCCCC1 26116682 FJAWKIWUKCPPIX-UHFFFAOYSA-N 448.610 4.623 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCC(C)CC2)n3C)ccc1Cl 26121060 XTBIKZFVWSVHCQ-UHFFFAOYSA-N 440.975 4.785 0 40 IJAB CC1CCN(C(=O)C2CCN(C(=O)c3csc(Nc4ccccc4Cl)n3)CC2)CC1 27117492 WANVHYNJUGPYIV-UHFFFAOYSA-N 447.004 4.651 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 33131352 ROARHOZMJLDNMG-GOSISDBHSA-N 449.016 4.656 0 40 IJAB CC(C)Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccccc23)cc1 33249262 WIDFHOFRZFNYAI-UHFFFAOYSA-N 436.577 4.892 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCC[C@H]1Cc1ccccc1 40099017 KCNYTATXTRFHLN-IBGZPJMESA-N 433.474 4.781 0 40 IJAB CCc1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(Br)c1 40943563 OMECEQDVSOUUHS-UHFFFAOYSA-N 428.710 4.700 0 40 IJAB CC(C)CNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1 46058756 MJIBTGSKVXWOJT-UHFFFAOYSA-N 436.986 4.766 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc2c1=O 51357478 RCUOCQBGYZJSQL-UHFFFAOYSA-N 446.370 4.546 0 40 IJAB COCCCN1COc2ccc3c(=O)c(-c4ccc(F)cc4)c(C(F)(F)F)oc3c2C1 57165526 ZDCMEEQVMLMWIA-UHFFFAOYSA-N 437.389 4.806 0 40 IJAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 57316291 ATBJBHMKANCKNG-UHFFFAOYSA-N 429.339 4.822 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)C1CCCCC1 57489311 KHXMSYPACQYJIN-UHFFFAOYSA-N 449.548 4.609 0 40 IJAB Cc1nc(C(=O)Nc2ncc(Cc3ccccc3F)s2)nn1-c1ccccc1Cl 63936847 ZRSCGLXWZVSDCN-UHFFFAOYSA-N 427.892 4.668 0 40 IJAB CC[C@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 84726752 LVQPFMCHWHZNSC-HJPURHCSSA-N 434.577 4.668 0 40 IJAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CCC[C@H]1C 102254812 WMJBORNDKVKQOC-KEYYUXOJSA-N 448.972 4.752 0 40 IJAB CCOc1ccc(CCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1OCC 219281021 CEQZFMQLTPHZMI-UHFFFAOYSA-N 443.931 4.779 0 40 IJAB CC[C@H](C(=O)NC1CCCCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220704680 KVBDNWXKFMTZKH-GOSISDBHSA-N 435.417 4.767 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 223123426 DCCGBKWDOMOHCW-MOPGFXCFSA-N 436.527 4.690 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 223128183 OUYSHAOGDLVSDU-SJORKVTESA-N 434.552 4.530 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 223404844 BPSQFFJOQUSSAF-FQEVSTJZSA-N 434.939 4.580 0 40 IJAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223507076 ZEUYRTLJUIZXKJ-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2Cl)CC1 224018963 IPVNYFKUIIUNQF-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB CN(Cc1ccccc1F)C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224097011 QRYKZZZYDYORHA-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224146063 GKJRNMXUKULMIS-NRFANRHFSA-N 426.626 4.975 0 40 IJAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)ccc21 225166580 DUZNSCRVGGUCRD-UHFFFAOYSA-N 427.545 4.634 0 40 IJAB Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCN(C(=O)CCCn3nc(C)cc3C)C2)n1 257278603 OCWSABYKZSKDIN-HXUWFJFHSA-N 435.547 4.882 0 40 IJAB O=C(COc1ccccc1Cl)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257294892 QWDXUMGVCACSAT-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB Cc1ccc(Nc2cc(C)nc([C@@H]3CCCN(C(=O)c4cnc(N(C)C)nc4C)C3)c2)cc1 257311381 UJERSYJWNWEGHR-HXUWFJFHSA-N 444.583 4.626 0 40 IJAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC[C@@]2(C[C@@H](Oc3ccccc3)CO2)C1 257312993 UQOHTYZYBPAHAY-XNMGPUDCSA-N 446.522 4.654 0 40 IJAB Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CN(C(=O)c3c(C(C)C)noc3C)CCO2)n1 257332980 XZNGWEMMPNUXAJ-JOCHJYFZSA-N 437.515 4.753 0 40 IJAB O=C(O)COc1ccccc1CN1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257334466 YGANPAFTXHPERG-FQEVSTJZSA-N 426.900 4.719 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1C 408679360 WELVCOXYRHUVEE-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Cl)c1cccc(Cl)c1 408695586 RORIOELEWCHABZ-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CC1CCN(c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 408708607 RDWWRKTYCMFOQG-QGZVFWFLSA-N 445.485 4.933 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)OC 408811204 MJSGKGMMPPBENB-BOPFTXTBSA-N 447.896 4.531 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 409022982 BFJHIEIUNMKRMH-LJQANCHMSA-N 438.549 4.889 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccccc2F)cc1 409057642 LOYQMLTXRIEWAM-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(F)cc1 409245745 YNMUCCSZRZMJOK-UHFFFAOYSA-N 430.545 4.649 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)N1CCc2ccccc2C1 409358921 MTKRLHIDQKLTJM-HMAPJEAMSA-N 444.512 4.568 0 40 IJAB COc1cc(CNc2ccc(N3CCCCC3)cc2)ccc1OCC(=O)NC(C)(C)C 679413 BGLFXAIRRRFKQS-UHFFFAOYSA-N 425.573 4.591 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1Br 682542 MFJCTHAKHQERMW-UHFFFAOYSA-N 427.092 4.641 0 40 IJAB COc1cc(OC)cc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)c1 1360162 KSSSXUOAGLAQEC-LJQANCHMSA-N 435.524 4.897 0 40 IJAB CCCn1nnc(NCc2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)n1 2622235 CEBBVABLFGJOLQ-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB CC(C)(C)NC(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 2633877 NDFWBCUDVOGGPQ-UHFFFAOYSA-N 441.325 4.736 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc1Cl 2698743 FTFWHVDONGSXSU-UHFFFAOYSA-N 439.943 4.669 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC1=NS(=O)(=O)c2ccccc21 3272734 MKBCSDYCNSVGKU-UHFFFAOYSA-N 440.546 4.770 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 3418501 JBVCDHWMAMRYRH-UHFFFAOYSA-N 428.945 4.846 0 40 IJAB COc1cc2c(cc1OC)C(C1=NC(C)(C)Cc3cc(OC)c(OC)cc31)=NC(C)(C)C2 3672384 UXVJSMBCGYMNOM-UHFFFAOYSA-N 436.552 4.669 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3)cc2c1 6135142 KTKAVOPYFPIQLF-UHFFFAOYSA-N 428.561 4.885 0 40 IJAB O=c1c2c3c(sc2n(Cc2ccccc2F)c(=O)n1-c1ccc(Cl)cc1)CCCC3 8593550 HTZCVVOOSDZGSA-UHFFFAOYSA-N 440.927 4.934 0 40 IJAB Cc1ccc(CN(C)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C(C)C)c(C)c1 8761870 SBYMQRCZAUVJTC-UHFFFAOYSA-N 444.000 4.998 0 40 IJAB C[C@]1(c2ccco2)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O 8981502 MGKSOJYBEVUEKQ-XMMPIXPASA-N 446.894 4.753 0 40 IJAB CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cccc2s1 9151910 QWKHMJWJHJKRQV-UHFFFAOYSA-N 442.379 4.858 0 40 IJAB COC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1 9158111 AQLJFNOGTOMJGL-QFIPXVFZSA-N 443.455 4.535 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)c1 9200159 GTGSPXDNOCCKCM-HSZRJFAPSA-N 435.520 4.779 0 40 IJAB CCCCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S@](=O)C3)cc1 9413606 WOLYFZHMUFIUNV-HKBQPEDESA-N 437.565 4.683 0 40 IJAB CCN(C(=O)c1cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1)C1CCCCC1 9447002 CMZUNGGNQHSXHW-UHFFFAOYSA-N 442.563 4.801 0 40 IJAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 9498483 LIEDUXGSSODNCD-QRWLVFNGSA-N 441.528 4.635 0 40 IJAB Cc1nnc(SCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)n1C1CCCCC1 9586212 QYJPHUMYEBYPHY-UHFFFAOYSA-N 427.555 4.942 0 40 IJAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)C(C)C)cc1 9622979 VBKJBUAMBVNKJV-UHFFFAOYSA-N 443.546 4.636 0 40 IJAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)Nc1ccc(N2CCCC2=O)cc1 9731609 GQPJKZBLNZTWHB-UHFFFAOYSA-N 446.576 4.609 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H]4CCSc5ccccc54)c(=O)c23)cc1 9874254 DBKQYEXDSMPLNS-LJQANCHMSA-N 447.585 4.787 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)NCc4ccc(F)c(C)c4)c(=O)c23)cc1 10552436 QRVDIAUXOXRISS-UHFFFAOYSA-N 435.524 4.587 0 40 IJAB COc1ccc2cc(CNC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)ccc2c1 11123792 CTJNPWMXBMVVMH-NRFANRHFSA-N 436.939 4.670 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)n[nH]3)cc2n1 12087919 RRHVYHYQSVQYCP-KRWDZBQOSA-N 434.466 4.524 0 40 IJAB Cc1[nH]c2ccc(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cc2c1C 12583694 RGUUYXDJISKDJI-UHFFFAOYSA-N 437.496 4.977 0 40 IJAB C[C@@H](NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1ccc(-n2ccnc2)cc1 12589776 JHKJFGSTHGZPJD-IQGLISFBSA-N 437.499 4.818 0 40 IJAB CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)s1 12609484 WOUOEOMPRHBFSM-AWEZNQCLSA-N 443.598 4.866 0 40 IJAB C[C@@H](NCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1)c1ccc2ccccc2c1 12795259 IUXZPIODICTKFL-LJQANCHMSA-N 441.531 4.676 0 40 IJAB C[C@@H](Oc1cccc(I)c1)C(=O)Nc1ccccc1C(F)(F)F 12799601 IFVMJMDCASBGKI-SNVBAGLBSA-N 435.183 4.716 0 40 IJAB C[C@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)N1CCc2ccccc21 12925626 SFHBQMUIXIIDLB-INIZCTEOSA-N 425.550 4.529 0 40 IJAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495600 XUAVRZBCTNZBNR-QHCPKHFHSA-N 446.555 4.685 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)O[C@H]1CCC[C@@H](C)C1 13548617 SFKBXQJNPAPIKF-PGQWDYDZSA-N 427.328 4.752 0 40 IJAB COCCN1COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C1 13691810 KXOAEJOONWTZLV-UHFFFAOYSA-N 439.817 4.931 0 40 IJAB CC(=O)c1cc(Br)ccc1OCC(=O)N(Cc1ccccc1)[C@H](C)C1CC1 14199745 PZXIGSYVJZZSPS-OAHLLOKOSA-N 430.342 4.858 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nccn2nc(-c3ccccc3OC)cc12 16842058 IMFGKNSOCPVAIK-UHFFFAOYSA-N 434.521 4.534 0 40 IJAB CCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccccc1 17095455 VPKCKFASRBDMIN-IAGOWNOFSA-N 427.522 4.896 0 40 IJAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)c1ccc(Br)o1 17169926 JMGUTLNWGRQAJG-UHFFFAOYSA-N 431.311 4.949 0 40 IJAB CCOc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1 19532685 SZQVTLMFASBLMX-JWQCQUIFSA-N 433.548 4.623 0 40 IJAB COc1ccc(C(=O)N[C@@H](Cn2cccn2)C(C)(C)C)cc1COc1ccc(Cl)cc1 19635088 SOSDGFWYBYQSDW-QFIPXVFZSA-N 441.959 4.969 0 40 IJAB CCc1ccc2c(c1)/C(=N/Nc1ncnc3scc(-c4ccc(OC)cc4)c13)C(=O)N2 20818254 JNBCLEDWTYOMAF-UHFFFAOYSA-N 429.505 4.698 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 22368503 RJOMWGCEEOYJAA-IBGZPJMESA-N 440.540 4.515 0 40 IJAB O=C(CCN1CCC(C(=O)c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1 25946902 CCPOIKDNVDMUFD-UHFFFAOYSA-N 426.560 4.877 0 40 IJAB Cc1sc2nc(CSc3ccccc3)nc(N3CCC4(CC3)OCCO4)c2c1C 26705043 XSUKNJWLPUBXFB-UHFFFAOYSA-N 427.595 4.944 0 40 IJAB O=C(CS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)Nc1cc(Cl)ccc1Cl 32796815 GFOGZYNGKJTSRT-UHFFFAOYSA-N 426.243 4.566 0 40 IJAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1 32882679 BLSBOWPGDRMIEH-HSZRJFAPSA-N 439.506 4.607 0 40 IJAB CCCc1ccc([C@@H](NC(=O)COc2ccc3c(c2)CCC(=O)N3)c2cccs2)cc1 32906591 UKVKAWSRWUJPNX-RUZDIDTESA-N 434.561 4.870 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1 34889470 LWHQQICNECELPM-RBOXIYTFSA-N 439.305 4.985 0 40 IJAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(-n4cc[nH]c4=S)cc3)n2)C1 40119820 FBPCUFCEIKTLFQ-GASCZTMLSA-N 427.599 4.722 0 40 IJAB COc1ccc(CCC(=O)N[C@@H](c2ccc(F)cc2)[C@H]2CCCO2)cc1Br 40156953 RAJZVSCUXXWRNG-CTNGQTDRSA-N 436.321 4.566 0 40 IJAB CCN(CC)Cc1nc(C2(NC(=O)c3ccc(-c4ccc(F)cc4)s3)CCCC2)no1 48311887 SZFLJQYVHSNLKK-UHFFFAOYSA-N 442.560 4.978 0 40 IJAB CC(=O)Nc1sc2c(c1[C@H](c1ccccn1)N1CCN(c3ccccc3)CC1)CCCC2 54105752 SABDIOHFHPBDQP-VWLOTQADSA-N 446.620 4.892 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(F)cc1 57417018 AWGWEMFJGZOULE-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB COc1cc([C@H](C)NC(=O)N2CCC(CCc3ccc(O)cc3)CC2)cc(OC)c1OC 58171198 OVCAZVNFMQIBFW-KRWDZBQOSA-N 442.556 4.533 0 40 IJAB CCCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(C)[nH]c2c1=O 67238270 KRUICPNSGNVBOZ-UHFFFAOYSA-N 438.475 4.583 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1cccnc1N1CCO[C@@H](c2ccccc2)C1 84525612 CAHDLLOGHAZPCY-HXUWFJFHSA-N 438.325 4.674 0 40 IJAB O=c1nc(SCC[S@](=O)c2ccccc2)[nH]c2scc(-c3ccc(F)cc3)c12 84558682 WAYLOTLLJNHBQG-MUUNZHRXSA-N 430.551 4.691 0 40 IJAB Cc1ccc(C(=O)[C@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100394750 YUGKDERICMXFTB-SQDWVDAYSA-N 435.907 4.610 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)[C@@]4(C)C[C@H]5C=C[C@H]4C5)c3)o2)cc1 108534928 BHLDALDLWZDOIC-LCAJTWGOSA-N 444.491 4.538 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3C[C@@]4(C)CCC[C@H]3C4)c2c1 215700762 HWQQEKKMLPQIAM-KUNQSZFHSA-N 443.547 4.739 0 40 IJAB CC1CCN(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)cc2)CC1 219236827 AJTLNHBJNUUUQS-UHFFFAOYSA-N 438.959 4.894 0 40 IJAB CC[C@@H](Oc1cccc(C)c1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 219319876 VTMKVQKCILPFJF-GOSISDBHSA-N 444.329 4.624 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccc(C)c(C)c1 219969751 YAMNPIUVXQIIQY-HSZRJFAPSA-N 428.598 4.500 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223361086 YMBGNPLSXCAEBA-IBGZPJMESA-N 437.367 4.542 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 223582216 KLYAPXWDTIGVBQ-MIDMBNTASA-N 434.561 4.720 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 223791845 CLYSQDVDHCOYFC-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 224158391 LIWWAADCRPYFML-VWLOTQADSA-N 428.576 4.784 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224323833 MYYNAMCWIILIGG-JOCHJYFZSA-N 430.951 4.888 0 40 IJAB COCc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1 224409173 AJOFGUGHOGYKJZ-UHFFFAOYSA-N 430.913 4.540 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2F)cc1 224572227 LXDAWEGVRBWYSZ-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 225168870 SBXFYBBVHSVCTE-HKUYNNGSSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 225406713 JRODIMYTYSROGZ-UXHICEINSA-N 448.563 4.559 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225547575 HVUYOUWHVJAKHB-AREMUKBSSA-N 428.576 4.540 0 40 IJAB CCN(CC)CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 225576938 NMPDGCQADRXOGS-UHFFFAOYSA-N 430.976 4.748 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@H](CC(=O)Nc4ccc5nc(C)sc5c4)C3)c2c1 257274192 NJXJARIIHAXGNA-MRXNPFEDSA-N 447.564 4.670 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)CCc3ccccc3)c2)cc1 260565710 SMDROYOWLSBAGE-HXUWFJFHSA-N 436.577 4.571 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 260587893 BRKWEZCGTOOPIK-PKTZIBPZSA-N 446.613 4.514 0 40 IJAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)CC2=O)cc1 408653888 FNRAQZAGZPWMFV-LJQANCHMSA-N 429.516 4.980 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1C 408665077 SYFQIDJWKPPBJF-UHFFFAOYSA-N 430.504 4.930 0 40 IJAB Cc1ccccc1CN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 409064376 CETFAQDOGWNJKB-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O 409103776 YOCMHKMCMPFRDY-WOJGMQOQSA-N 430.913 4.722 0 40 IJAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1 409159412 TZQZDWVUUHOZEY-ZHZULCJRSA-N 440.521 4.549 0 40 IJAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 409172485 JGWBLOAPTSNLQO-MHWRWJLKSA-N 435.705 4.594 0 40 IJAB CCCCN(Cc1ccccc1)C[C@@H](O)COc1ccccc1C(=O)Nc1ccccc1 601014385 HDZDJWDOTXGGFA-XMMPIXPASA-N 432.564 4.981 0 40 IJAB CC(=O)N1CCCCCCCN(C(=O)c2ccc(Cn3cc(C)cn3)o2)Cc2ccccc21 643553264 GTKAQHYGQPEMPU-UHFFFAOYSA-N 448.567 4.792 0 40 IJAB CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1 1569996530 QKVZEJQDJROXSQ-DEOSSOPVSA-N 441.535 4.738 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 883159 FFEHPQJJVNRLCY-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 1097594 NQYPLDLTZINCIW-UHFFFAOYSA-N 442.515 4.814 0 40 IJAB biogenic,in-vitro CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1[C@H](C)CCC[C@H]1C 1353628 OGRATJDSYMDMDZ-IAGOWNOFSA-N 425.504 4.537 0 40 IJAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCC(C)CC3)c2cc1OC 2215463 URGAKGLCPJFKHW-UHFFFAOYSA-N 437.540 4.958 0 40 IJAB CCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 2369916 DCUTXYJFDIFGER-OXJNMPFZSA-N 445.585 4.672 0 40 IJAB CCOCCCNC(=O)c1c(N)n(-c2ccc([C@@H](C)CC)cc2)c2nc3ccccc3nc12 2391816 XISFIISCKJIRFP-KRWDZBQOSA-N 445.567 4.826 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1c1nncs1 2410074 NPOJVJXWIXFTBP-OAHLLOKOSA-N 430.272 4.701 0 40 IJAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(OC)c2)n2ncnc2N3)c1 2707352 DUFYQJXIGFIUOO-RPBOFIJWSA-N 438.487 4.855 0 40 IJAB O=C(COC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)c1ccc(Cl)s1 3302447 CKZVDAJXGWVQKV-CVEARBPZSA-N 431.941 4.523 0 40 IJAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1cccc2nsnc12 3420496 DRBDIIIUEODNOH-UHFFFAOYSA-N 446.513 4.764 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(Br)cc1 3486777 OQPANSILARBNHI-UHFFFAOYSA-N 449.654 4.832 0 40 IJAB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(CCCc4ccccc4)C2)C3)cc1 5433839 FXUYCCHNWOGGKZ-LADGPHEKSA-N 441.575 4.526 0 40 IJAB biogenic,in-vitro Fc1cccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2N2CCOCC2)c1 8721251 YRKJXAZVTWXSPH-UHFFFAOYSA-N 438.450 4.554 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)C1C[C@@H]3CCC[C@H](C1)C3=O)oc1ccccc12 8825720 SDOZHDDVMUVXGY-PMRDEQMMSA-N 449.503 4.860 0 40 IJAB COc1ccc(OC)c(Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)c1 8871592 SCVGGSSPIMVKOJ-UHFFFAOYSA-N 430.555 4.647 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)Nc3nc4ccccc4[nH]3)ccc12 9059523 ZOYLJDYUFYCETB-UHFFFAOYSA-N 439.471 4.586 0 40 IJAB O=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1ccccc1C(F)(F)F 9365563 GUPMAYXRNZDAEC-UHFFFAOYSA-N 444.485 4.602 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9488429 JUBUHLITTHCJPJ-QFIPXVFZSA-N 430.460 4.855 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nc3ccccc3s2)C2CCCCC2)cc1 9500391 WGAMKLHKQJBMNH-UHFFFAOYSA-N 443.594 4.567 0 40 IJAB CC1(C)Cc2cccc(OCc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c2O1 9659747 GZDLHZMTQRPFPP-UHFFFAOYSA-N 431.488 4.638 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)N1CCc2ccccc21 9663595 WBADUBALQHTZLR-UHFFFAOYSA-N 447.947 4.721 0 40 IJAB Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3Cl)nc2s1 9970675 KGMBUXYLODYDRT-UHFFFAOYSA-N 445.953 4.792 0 40 IJAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 10003790 ZRMPHCHSQVPVHT-UHFFFAOYSA-N 445.500 4.913 0 40 IJAB Cc1cccc(-n2nnnc2SCc2nc(-c3cccc(C(F)(F)F)c3)no2)c1C 11153976 MXXMIMANPXBUPM-UHFFFAOYSA-N 432.431 4.640 0 40 IJAB O=C(CCS[C@H]1CCc2ccccc2NC1=O)NCCc1c[nH]c2ccc(Cl)cc12 12406606 CXXYLLLDAYYEEL-NRFANRHFSA-N 441.984 4.557 0 40 IJAB COc1ccc(-n2nnc(C(=O)OCc3nc(-c4cccc(Cl)c4)oc3C)c2C)cc1 12415652 DBIOFHKJGMNLHQ-UHFFFAOYSA-N 438.871 4.558 0 40 IJAB Cc1ccc(-c2noc(CSc3nnc(N4CCCC4)n3-c3ccc(C)cc3)n2)cc1 12577827 RZEQKCPCRTWBBM-UHFFFAOYSA-N 432.553 4.827 0 40 IJAB COc1cc(OC)cc([C@@H](NC(=O)c2sc3sccc3c2Cl)c2nccn2C)c1 12739472 PKDLBFMYBAUHEI-MRXNPFEDSA-N 447.969 4.886 0 40 IJAB Cc1cc(-c2cc(C(=O)Nc3cccc(S(C)(=O)=O)c3)c3c(C)noc3n2)c(C)s1 12754736 BOGHIFMUWIUAHT-UHFFFAOYSA-N 441.534 4.532 0 40 IJAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c12 12918165 IRAQFNLZHJNHRG-UHFFFAOYSA-N 441.579 4.511 0 40 IJAB CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccc(Br)c(C)c1 13593444 KCKQHGZWIKUVBG-UHFFFAOYSA-N 444.329 4.543 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 13688607 HVYWGNDACRTIEC-UHFFFAOYSA-N 440.590 4.547 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccccc3c2=O)c1C 13987882 TWJBIAZWAKICQW-UHFFFAOYSA-N 435.593 4.886 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c1 14117150 KKAZDRNRFMMLMH-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 14397744 PHAWIDJSDCRCRB-CQSZACIVSA-N 448.903 4.686 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 15437560 QOZSCGJIJCEAHK-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCc1cc(=O)c2cc(C)ccc2[nH]1 15865311 OQCPIJSEPHPQCB-UHFFFAOYSA-N 440.956 4.973 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)Nc2ccc(C)cc2)s1 15882644 JNVGWFZGRYRDDY-UHFFFAOYSA-N 443.554 4.620 0 40 IJAB CCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)NN1[C@@H](C)CCC[C@H]1C 16035745 SGQLZFWCKNLAMM-BGYRXZFFSA-N 439.625 4.735 0 40 IJAB COc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)c(C)o2)cc1 16840048 BPOQABHRDVQSIN-UHFFFAOYSA-N 440.503 4.800 0 40 IJAB Cc1cc(F)ccc1-n1nnc(C(=O)OCc2nc(-c3ccc(Cl)cc3)oc2C)c1C 16844418 IVFQYMOYJYOKKD-UHFFFAOYSA-N 440.862 4.997 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 17098430 WNPWNVLOLWZYCK-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB O=C(N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2cccc(OC3CCCC3)c2)C1)C1CC1 19330882 YXLJGEURENODKU-NFBKMPQASA-N 439.625 4.944 0 40 IJAB O=C(CCc1ccno1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373223 DOSGPHDDRWPVOF-QFIPXVFZSA-N 440.507 4.567 0 40 IJAB COc1ccccc1NC(=O)c1cc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)no1 19571289 UWKCMRHUOYQFGS-INIZCTEOSA-N 427.451 4.593 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CC2CCCCC2)CC1 19700162 KSQCQPMZKZFZHJ-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(Cc4ccc(C)c(C)c4)C3)nc2C)cc1 19766204 DHYIEXMPHVNWRH-OAQYLSRUSA-N 430.552 4.652 0 40 IJAB COc1ccc(-c2nnc(CSc3nnc(-c4ccc(Cl)cc4)o3)o2)cc1OC 19928734 VKSZBQVHXSGAMQ-UHFFFAOYSA-N 430.873 4.750 0 40 IJAB Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n1 23684551 HRAOTWZHIBMXTC-UHFFFAOYSA-N 430.489 4.506 0 40 IJAB O=C(COc1ccccc1F)Nc1nc(-c2cccs2)c(NC(=O)c2ccco2)s1 26964789 NWXBETBZRGAEBQ-UHFFFAOYSA-N 443.481 4.874 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1 27400001 FMLNLMXCKXJSQI-JOCHJYFZSA-N 447.487 4.725 0 40 IJAB CCOc1ccccc1C(=O)Nc1ccc(-n2nncc2-c2ccc(OC)c(OC)c2)cc1 27515658 XWNCIJKXOXNLMW-UHFFFAOYSA-N 444.491 4.603 0 40 IJAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 29765763 TXMHRRRYAWSGOP-NRFANRHFSA-N 427.909 4.710 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccco2)nc2ccccc12 32868679 DPXXNEWKODZGRB-OAHLLOKOSA-N 444.516 4.746 0 40 IJAB Cc1cccn2c(NC(=O)C3CCN(C(=O)c4ccsc4)CC3)c(-c3ccccc3)nc12 36394236 RVMUMWUJMCPFMA-UHFFFAOYSA-N 444.560 4.862 0 40 IJAB COc1ccc(-c2cc(C(F)F)nc(NCCn3nc(C)c(Cl)c3C)n2)cc1OC 36613959 SBDUKYSKMMDDGO-UHFFFAOYSA-N 437.878 4.677 0 40 IJAB Cc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 40157701 BLBFKYNWZYAMSF-RPBOFIJWSA-N 444.531 4.532 0 40 IJAB Cc1cc(-n2nnc(C(=O)NCc3ccc(C(C)C)cc3)c2-c2cccnc2)ccc1F 49003687 PTVZNUKOQSIWNX-UHFFFAOYSA-N 429.499 4.830 0 40 IJAB CCN(CC)CCN(Cc1ccccc1)C(=O)Nc1cc(OC)c(C(=O)OC)cc1Cl 60127458 GNCYFBJYLMHKEV-UHFFFAOYSA-N 447.963 4.511 0 40 IJAB O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(Cl)c(C(F)(F)F)c1 64948902 ZTXKLTUEWXRYKS-UHFFFAOYSA-N 437.834 4.681 0 40 IJAB Cc1ccc2nc(NC(=O)CC(C)(C)CC3=NS(=O)(=O)c4ccccc4N3)sc2c1 67349730 CYBLETCWWBWPHJ-UHFFFAOYSA-N 442.566 4.563 0 40 IJAB COCc1nc(N2CCN(Cc3cccc(O)c3)CC2)c2c(-c3ccccc3)csc2n1 72098604 NSZCPJDPIYPWTK-UHFFFAOYSA-N 446.576 4.533 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2cccc3ncccc23)C1 72344827 MJKUNXBLIMOEJH-JOCHJYFZSA-N 439.563 4.610 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 72345221 OHCQUVFMIHCBTN-AUSIDOKSSA-N 436.571 4.825 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@@H](c3cc(Cc4ccccc4F)cc(C)n3)C2)s1 72354110 KMRBGCZLWGYORH-LJQANCHMSA-N 438.572 4.946 0 40 IJAB CC(C)NC(=O)C[C@@H]1CC2(CCN(C(=O)Nc3cccc(F)c3)CC2)Oc2ccccc21 96079982 OOVWAFHLSMVFDT-GOSISDBHSA-N 439.531 4.673 0 40 IJAB COc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)c2ccccc12 96116601 LQXUMRIVHHSJJX-HXUWFJFHSA-N 441.578 4.593 0 40 IJAB COc1ccc([C@@H]2C3=C(O)C[C@H](c4ccccc4C)CC3=Nc3ncnn32)c(OC)c1OC 102674858 JHZXHPQSFUGVKS-IVZQSRNASA-N 446.507 4.678 0 40 IJAB O=C1N/C(=C/c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(Br)cc1 111505639 VKIDBYOPFANAKC-OQLLNIDSSA-N 425.204 4.561 0 40 IJAB CC[C@@H](C(=O)NCCC1=CCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220686280 ROTTWQNDCWSHEZ-KRWDZBQOSA-N 433.401 4.545 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 222677091 IKHAMOURXNQXNM-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 222760439 XTNULABRTOYEMN-ROUUACIJSA-N 432.318 4.846 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1C[C@@H]1CCCO1 223301556 FLLKRGSUBZHCOZ-YUXAGFNASA-N 438.984 4.677 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223357065 IIKGKCFYOBVTTM-HXUWFJFHSA-N 437.367 4.542 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc2c(c1)OCO2 224008657 JLHBIVPNDYMIKJ-PKTZIBPZSA-N 432.549 4.904 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C 225261588 QHTXGHQBKKGPHZ-GOSISDBHSA-N 445.401 4.634 0 40 IJAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3ccccc3CN3CCCC3)n2)c1 257304092 SKAGCXWLDGCUKV-HHHXNRCGSA-N 440.591 4.949 0 40 IJAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(C(=O)c5ccccc5F)C4)nn3c2)c1 306125512 CSWDUVWBHLNBTP-LJQANCHMSA-N 430.483 4.564 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408564549 ZKRMVPYLVCQVMS-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc(Cl)c1O 408633352 KBHIYHANMZWJDJ-ZSOIEALJSA-N 439.276 4.975 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 408681862 USGSCPVJOIWAJL-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(OC)c(OC)cc3Br)S2)cc1 408773505 RCVBCLBCMYRUSG-JYWRCUDFSA-N 449.370 4.628 0 40 IJAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 585319211 NTUFXAFPNOSGNY-OAQYLSRUSA-N 435.487 4.841 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)c2nnn(-c3ccccc3C)c2-c2ccncc2)c1 888107228 MLTJIHLTCLRQMK-UHFFFAOYSA-N 443.507 4.687 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnc3c(-c4ccccc4)cnn3c2-c2ccccc2)cc1 1548338225 KSRCPLUUEGZHDK-UHFFFAOYSA-N 426.501 4.600 0 40 IJAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCc2sccc2[C@H]1c1ccccc1 1615584338 RRPVPJIGSZKDQA-UQBPGWFLSA-N 447.604 4.559 0 40 IJAB Cc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 665321 FNMUYZHVHLFYEC-HNNXBMFYSA-N 431.330 4.536 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(C)cc3)cc2c1 924142 HOMMGXYFZJREDZ-QFIPXVFZSA-N 435.593 4.777 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)c1 976628 BCDGVKRTDMAZGY-UHFFFAOYSA-N 444.516 4.573 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 980801 STOZPSSOEAUYBQ-HYARGMPZSA-N 446.478 4.896 0 40 IJAB c1ccc2oc(-c3ccc(Nc4nc(N5CCCC5)nc(N5CCCC5)n4)cc3)nc2c1 1440162 HCSCANKAWCVRTR-UHFFFAOYSA-N 427.512 4.624 0 40 IJAB O=C(CN1CCCCC1)c1ccc2c(c1)Cc1cc(C(=O)CN3CCCCC3)ccc1O2 1565058 LQLRKABTMZKMIR-UHFFFAOYSA-N 432.564 4.720 0 40 IJAB Fc1ccc(NC2(c3nnnn3C3CCCCC3)CCN(Cc3ccccc3)CC2)cc1 1664565 HQXXCRRNPMVHET-UHFFFAOYSA-N 434.563 4.921 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2F)cc1 6142863 IZBWJWIVTXODTI-UHFFFAOYSA-N 426.448 4.761 0 40 IJAB CCC[C@H](C(=O)n1nc(C)cc1C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 8442235 XVDOZMYITBYVON-XZOQPEGZSA-N 439.581 4.585 0 40 IJAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4COC(=O)Nc3ccccc3)n(C)n2)cc1 8635873 IOCMTMLZCRHJBH-WPYKKVEZSA-N 446.551 4.522 0 40 IJAB biogenic,in-vitro CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21 8685119 NNRMNROCGLUOBU-GOSISDBHSA-N 438.597 4.648 0 40 IJAB O=c1c2ccccc2nc(CS(=O)(=O)c2ccc(Cl)cc2Cl)n1-c1ccccc1 8925798 MGFFLFIMECMQQZ-UHFFFAOYSA-N 445.327 4.666 0 40 IJAB O=C(COc1ccc(OCc2ccccc2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8943331 QSVVDTJWQQVHJL-XMMPIXPASA-N 445.515 4.779 0 40 IJAB CC(C)(C)NC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 9126592 HNHDXZSBWMCJOG-UHFFFAOYSA-N 429.514 4.722 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccccc2)cc1OC 9272195 CBPYQRLPRFPRGW-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(Cl)c1)S2 9295100 SSEWMMNPNQGRPC-WOJBJXKFSA-N 441.988 4.844 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc2cc(F)ccc2[nH]1 9429860 AKYFHRCCDSPGHX-UHFFFAOYSA-N 442.494 4.522 0 40 IJAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1Sc1ccccc1)CC2 9430050 HTYDDVPLSUCYIN-UHFFFAOYSA-N 434.561 4.852 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c1C 9509092 XAVKVWZVPJIMCK-UHFFFAOYSA-N 434.315 4.622 0 40 IJAB Cc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 9546080 UTLHEVGPSFFUOZ-VXKWHMMOSA-N 445.548 4.534 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccccc1CSc1nnnn1-c1ccccc1 9561789 AGEVAJCYFBVEAU-UHFFFAOYSA-N 435.940 4.538 0 40 IJAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1ccccc1F 9834613 MFAGRIBWXSWNOU-UHFFFAOYSA-N 449.463 4.654 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@@H](C(F)(F)F)C3)cc2)c1C 9931552 DPOOCDPQYAKKMJ-QGZVFWFLSA-N 440.487 4.519 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 10110171 CLOOPXFDDMVZOE-AREMUKBSSA-N 430.573 4.823 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3ncsc3c2)cc1 10217332 KOTUVKBOOAHWBP-UHFFFAOYSA-N 437.546 4.764 0 40 IJAB Cc1ccccc1OCC(=O)Nc1c(C(=O)c2ccc3c(c2)OCCO3)oc2ccccc12 10233242 BSKXNRWPEQDYAP-UHFFFAOYSA-N 443.455 4.761 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1C 10625793 WCWCGSSGVAVODO-UHFFFAOYSA-N 445.972 4.977 0 40 IJAB Cc1oc(-c2cccs2)nc1COC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 10801178 MLAXKCJRJKBZGV-MRXNPFEDSA-N 425.510 4.699 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 11057926 CTNDJQAXPWKHBM-UHFFFAOYSA-N 427.382 4.601 0 40 IJAB COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@@H](Oc1nccc(C)n1)C(=O)O 12345635 LDXKKFOAZVUGIH-SFHVURJKSA-N 433.291 4.514 0 40 IJAB O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12631342 CTQDTEMZIQKNQN-BUHFOSPRSA-N 448.953 4.553 0 40 IJAB CC(=O)c1ccc(O[C@@H](C)C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 12795846 BOGJTTPLJZBIET-HNNXBMFYSA-N 442.309 4.995 0 40 IJAB O=C(CCCSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 12797599 YRHNHNTXXTVAPS-SFHVURJKSA-N 442.968 4.984 0 40 IJAB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1ccc2c(c1)OCO2 12877714 SEAWKEDAGUOXED-OITMZJTCSA-N 449.547 4.722 0 40 IJAB biogenic,in-vitro CCOC(=O)c1cc(Cl)c(OCc2ccc(S(=O)(=O)C(F)F)cc2)c(Cl)c1 12983004 PBMWPTVYHDYCBT-UHFFFAOYSA-N 439.263 4.745 0 40 IJAB COc1cccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c1 13009915 XTIUMWMUYMUJSQ-UHFFFAOYSA-N 443.511 4.984 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3cccc(N4CCCC4=O)c3)cc12 13112975 GVFHWNZWDWDLQG-UHFFFAOYSA-N 434.496 4.914 0 40 IJAB O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 13690412 OWICZQQVWCEZCO-KRWDZBQOSA-N 430.335 4.643 0 40 IJAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc(O)c(Cc3ccccc3)c2=O)cc1 13774911 BFOZRPWJPBCUNP-UHFFFAOYSA-N 442.540 4.812 0 40 IJAB COc1ccc(OCCOc2ccccc2OC)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 13940133 RHSMHMLKLMWUHK-HEHNFIMWSA-N 445.471 4.506 0 40 IJAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cc(Cl)ccc1OC 14084723 RKYSLLYSGKAVNJ-UHFFFAOYSA-N 430.961 4.975 0 40 IJAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1C 15079538 CCZGHXMRKBNYPN-LLVKDONJSA-N 441.500 4.881 0 40 IJAB Cc1nc([C@H]2CCCCN2Cc2cnn(C)c2C)nc2c1CCCN2Cc1ccccc1 19706137 XCJWQCVBMBPFMZ-XMMPIXPASA-N 430.600 4.507 0 40 IJAB COc1cccc(OC)c1C(=O)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20274534 XZXQGNKSFAUZPC-OAQYLSRUSA-N 449.894 4.927 0 40 IJAB O=C(Cc1cc(O)nc(SCc2ccccc2F)n1)Nc1cccc(Br)c1 23243142 LHGDITKGJXTPLB-UHFFFAOYSA-N 448.317 4.557 0 40 IJAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)N[C@@H](C)c1ccc(F)cc1 25894144 OULRTHJBNFRNBP-KBPBESRZSA-N 448.951 4.545 0 40 IJAB C[C@H]1CN(C(=O)c2ccccc2NC(=O)c2cc(F)c(Cl)cc2Cl)C[C@@H](C)O1 26545097 SOCNFSMYAQQVLS-TXEJJXNPSA-N 425.287 4.634 0 40 IJAB Cc1ccc(C)c(Nc2nc(N3CCN(c4cccc(Cl)c4)CC3)nc3c2cnn3C)c1 27666445 UNIJCDVLFLTACG-UHFFFAOYSA-N 447.974 4.704 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCc3nc(-c4cccs4)no3)sc2C)cc1 32768172 RNKJPYHEPDQBKE-UHFFFAOYSA-N 426.523 4.810 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc4c5c([nH]c34)CC[C@H](C)C5)CC2)c(F)c1 32914270 GOPHCJGZEFBDGB-INIZCTEOSA-N 433.527 4.597 0 40 IJAB Cc1nnc(SCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)n1-c1ccccc1 32960755 QQKIQZGZYPEHCY-GOSISDBHSA-N 435.578 4.641 0 40 IJAB COc1ccc(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)cc1Cl 33272021 QTPUBBBITAEIFG-UHFFFAOYSA-N 442.924 4.715 0 40 IJAB CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccc(Br)cc23)NC1=S 39556496 BLTJUFFXIOJTIL-ZDLGFXPLSA-N 440.366 4.530 0 40 IJAB COc1ccc(/C=C/C(=O)N2CCC(Oc3nc4c(F)cccc4s3)CC2)cc1OC 49432378 YZTPEPLPKBIGNO-VQHVLOKHSA-N 442.512 4.536 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 57489027 HDKYLLJMKXVURK-UHFFFAOYSA-N 435.640 4.503 0 40 IJAB C[C@@H]1CCN(C(=O)CNc2cc3c(cc2Br)OCCO3)c2ccccc2S1 57891843 NFOXSIWONYLAJJ-CYBMUJFWSA-N 449.370 4.550 0 40 IJAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1 61720174 GWIXXMYXXAGMFQ-HNNXBMFYSA-N 439.489 4.613 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)CCOc3cccc(F)c3)C2)n1 72376670 CJEICIMBUYECNJ-FQEVSTJZSA-N 448.542 4.524 0 40 IJAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)NCCc1nc2ccccc2[nH]1 96116995 VDTPSZQAICDHIM-MRXNPFEDSA-N 432.351 4.740 0 40 IJAB CC(=O)OC[C@]1(C)[C@H]2C[C@H](OC(C)=O)[C@]34C=C(C)[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1OC(C)=O)C4 100393280 ZBKKRIKPUBNSTL-JULRNPMSSA-N 446.584 4.602 0 40 IJAB biogenic,in-vitro Cc1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 113941499 KJSWCJDOIVAVOU-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1 216584994 BLBRXZKSMKNORF-WTIAFYNJSA-N 429.520 4.660 0 40 IJAB CN1CCC(Oc2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)CC1 219414740 YOTRSOHHAXTCME-UHFFFAOYSA-N 442.003 4.664 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1Cl)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699905 QROBHICPTIAOLD-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 222803060 BKXSIFSDJGCHQB-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB CN(c1ccc(C(=O)NCc2cccc3ccccc23)cc1)S(=O)(=O)c1ccccc1 222842390 ITLFLODSQNMXRB-UHFFFAOYSA-N 430.529 4.595 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(C)c(C)c1)S(C)(=O)=O 222960715 LKXXPSQJKZNFEG-YADARESESA-N 442.625 4.604 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223153213 DCDPQJKMSFWCGC-IBGZPJMESA-N 439.408 4.780 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)nc1 223373552 HUXJLASZEDPWFW-DNQXCXABSA-N 425.561 4.748 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 223401652 MTYHYVVBEIAWQK-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1Cc1ccco1 223452958 LYTLVOXKUOYQHM-BJKOFHAPSA-N 443.576 4.709 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1 223675884 PLFXCYYMLBHILG-JOCHJYFZSA-N 426.626 4.684 0 40 IJAB Cc1cc(C(=O)NCCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224007241 KFGLCKQKVMUWAX-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)cc1 224176629 JOQCMUAMDVTSDY-NRFANRHFSA-N 426.626 4.726 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC3CCCCCC3)cc2)cc1 224181319 ZCPTVAHGXSNSAB-UHFFFAOYSA-N 428.598 4.910 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 224517876 BDPLRDQOBQYTJZ-HSZRJFAPSA-N 426.626 4.808 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)c1 224541904 PGJHQLZOJOIECQ-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1ccc(Cl)c(C)c1 224545784 ZGRZBTVJBKVZLD-UHFFFAOYSA-N 438.911 4.977 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224669833 GOOVUZBVUZLIFR-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 224739376 OIOHXWCOHJTKLB-AREMUKBSSA-N 428.576 4.784 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 225160274 SEYGPTDLRYTFDW-IBGZPJMESA-N 430.976 4.669 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccccc1)c1ccccc1C 225496526 BXGMBZYXEUNOPF-OAQYLSRUSA-N 446.366 4.834 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 225573292 JSFFURINUGSTPG-GOSISDBHSA-N 430.976 4.784 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 225637359 LFNRVICAXZCHRY-RUZDIDTESA-N 448.994 4.885 0 40 IJAB O=C(c1cccc(NCc2cccnc2)c1)N1CCC[C@H]1c1ccnc(-c2ccccn2)n1 257227955 FRSZLQSZARXIAC-DEOSSOPVSA-N 436.519 4.523 0 40 IJAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cc(-c2ccccc2F)n[nH]1)[C@@H]3Cc1ccccc1 257235294 GXFOHJLLAREJGM-OPTOMFAQSA-N 444.554 4.572 0 40 IJAB Clc1ccc(OCCc2cc([C@@H]3CN(Cc4ccnc5ccccc45)CCO3)n[nH]2)cc1 257240779 HVELKJUZCVLQGN-VWLOTQADSA-N 448.954 4.806 0 40 IJAB CCN(CC)C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 408607194 JSQUHWJLSKIGCN-GOSISDBHSA-N 437.487 4.627 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1c(C)cccc1C 408674783 CNIVPKYLVKAOGN-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@H]2C)C1=O 409213841 VVBBXCHHJLLYNI-QAIWHXNASA-N 438.549 4.676 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409326823 DYXVAVKAWOHJDO-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB O=C(CN1CCCO[C@@H](c2ccccc2)C1)N1CCc2sccc2[C@@H]1c1ccccc1 591810460 FDTHTLZRXWCMTF-BVAGGSTKSA-N 432.589 4.686 0 40 IJAB C[C@H](NC(=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1)C(=O)N1CCCC[C@@H]1C 606694211 MISJWYBMTLHRGQ-TXPKVOOTSA-N 425.495 4.732 0 40 IJAB O=C1NC[C@@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1ccccc1F)C2 643589319 PVXOGJXYRWSZQZ-AREMUKBSSA-N 438.543 4.821 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)cc2)CC1 1124255820 KGSCROIOAHVKNJ-LEWJYISDSA-N 432.973 4.503 0 40 IJAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)c1C 634055 CFSDIFISNFKWGO-UHFFFAOYSA-N 443.456 4.538 0 40 IJAB COc1cc2cc(C)c3nnc(SCC(=O)Nc4c(C)cccc4C)n3c2cc1OC 877329 FUKCFDZOFOVCTJ-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2cccc(C)c2)cc1 900345 FHQZSGYJDTXMDR-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB CCc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccccc3C(F)(F)F)nc1n2C 1366152 QOQYOLBJQKZCJF-UHFFFAOYSA-N 445.470 4.829 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(F)cc1 2214643 CHOOEGNIDWRQFS-UHFFFAOYSA-N 437.902 4.694 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1c1nccs1 2245093 IMAWCLBFFXCLFU-MRXNPFEDSA-N 439.290 4.762 0 40 IJAB CCN(CC)c1ccc(-n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 2255090 KXRMERNXISMYBO-UHFFFAOYSA-N 442.567 4.675 0 40 IJAB O=C1CN(C(=O)c2ccc(Br)o2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1 2724507 SWNAZEZCJVDZBQ-IBGZPJMESA-N 445.700 4.879 0 40 IJAB aggregator Cc1cc(Br)ccc1SCC(=O)OCC(=O)N[C@H]1CCCc2ccccc21 3271022 HHMYEHKUSHAULK-SFHVURJKSA-N 448.382 4.587 0 40 IJAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c1 3276542 ZIVZPSQZXPPQRY-SDNWHVSQSA-N 433.460 4.691 0 40 IJAB aggregator CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1 8832566 PPMGAJPETPFBCY-KRWDZBQOSA-N 443.975 4.540 0 40 IJAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc(C)c(C(C)=O)c5c4)ccc1c23 8870416 CINMGTKMEJTSEK-UHFFFAOYSA-N 448.500 4.878 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)cc1 9049807 GZJMTGQERMIHSK-UHFFFAOYSA-N 430.504 4.634 0 40 IJAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 9175747 NYSISGHLYBZQBM-KXBFYZLASA-N 441.984 4.826 0 40 IJAB Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9293297 LXWOAUWGBPDMFG-YADHBBJMSA-N 431.858 4.678 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccccc1C)S2 9295007 NGCYFWLHSCUHFM-OALUTQOASA-N 427.961 4.590 0 40 IJAB O=C(Cn1ccn2nc(-c3ccccc3)cc2c1=O)Nc1ccc(Oc2ccccc2)cc1 9321008 AENBSGPUZHSQQH-UHFFFAOYSA-N 436.471 4.594 0 40 IJAB CC(C)Cn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccco1 9567112 ITLIKAWTFRRKPT-UHFFFAOYSA-N 438.597 4.768 0 40 IJAB CSc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Cl)cc4)n3)c2C)c1 9638238 VANUGGCMEBXXOO-UHFFFAOYSA-N 442.957 4.722 0 40 IJAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3[C@@H](C)C(=O)O)c3ccccc3n2C)c1 9668923 HHKMLGRHNPWUHY-LMKMVOKYSA-N 440.499 4.872 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 9712662 KDMOHENCXAAJFO-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB Cc1cccc(Oc2ccc(Cl)cc2NCc2nnc3n(C)c(=O)c4ccccc4n23)c1 9869111 DIJKZSMRZQVYJZ-UHFFFAOYSA-N 445.910 4.947 0 40 IJAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)n1 9952610 OCJWJVQXJHKEBY-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1 9958347 OGNNHFBOJHOXCW-MHECFPHRSA-N 448.519 4.610 0 40 IJAB Cc1ccccc1OCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 10246837 NFOWGJGXFVVBPF-UHFFFAOYSA-N 444.443 4.740 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3sc(C)c(C)c3c2=O)c1 11514820 HNBXCHIGVZIWQF-OAHLLOKOSA-N 441.622 4.866 0 40 IJAB CCOc1ccc(NC(=O)N2CCN(c3cc(Oc4ccc(C)cc4)nc(C)n3)CC2)cc1 11613239 PSERMBWLDQCVBR-UHFFFAOYSA-N 447.539 4.639 0 40 IJAB O=C(NC(=O)N(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 11617137 WLFCXJHFDLUITI-UHFFFAOYSA-N 445.500 4.977 0 40 IJAB COc1ccc(C[C@@H](C)NC(=O)C(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1OC 12401816 MLBCOIVRWNHKQS-QGZVFWFLSA-N 442.515 4.782 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C 12751890 KYFUDPBRSYKVQH-MSOLQXFVSA-N 441.556 4.844 0 40 IJAB COc1cc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc(OC)c1OC 12770899 LDEBJSSEWGVXOF-UHFFFAOYSA-N 437.427 4.615 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870732 YLISCNONBAYDTK-FQEVSTJZSA-N 434.521 4.587 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C)Cc3ccc(Cl)cc3)c(=O)c12 13114295 ITGBXNHAYBPSML-UHFFFAOYSA-N 437.952 4.745 0 40 IJAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(C(=O)Nc2ccccc2F)C1 13565159 CCIVGUDZWKYQIY-QGZVFWFLSA-N 425.533 4.658 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N2CCc3ccccc32)n1C(C)C 13568868 TZBUNDNCCXBGGN-UHFFFAOYSA-N 436.581 4.736 0 40 IJAB Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 13612307 HKPXDOOBWGJWRY-UHFFFAOYSA-N 449.016 4.576 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2ON1c1ccccc1 13759448 LSSSCLSZTSZTQM-HJOGWXRNSA-N 441.462 4.667 0 40 IJAB O=C(CN1CCC(C(=O)c2ccccc2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 14729285 WMMZPFZAFPESJV-DEOSSOPVSA-N 436.552 4.688 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCN(C(C)C)C2 15823458 YVXIDASZQHXOQN-UHFFFAOYSA-N 426.460 4.572 0 40 IJAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc2c(c1)OCCO2 16399191 SKRGXFVUGDUQIE-UHFFFAOYSA-N 449.463 4.532 0 40 IJAB COc1ccc(-c2cccc(CN3CCC([C@H](NC(C)=O)c4ccccn4)CC3)c2)cc1 19020573 OGTBHVGRZZFYOF-MHZLTWQESA-N 429.564 4.847 0 40 IJAB Clc1ccc(-c2noc(CSc3nnc([C@@H]4COc5ccccc5O4)o3)n2)cc1 19297039 FGRHUDMOYGYFFG-HNNXBMFYSA-N 428.857 4.578 0 40 IJAB Cc1nc2ccc(C(=O)O[C@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc2nc1C 19298412 OHDGJTKQIDPXRH-MRXNPFEDSA-N 433.508 4.659 0 40 IJAB O=C(CCc1ccccc1F)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376508 DHPYZMCUPAIECC-UHFFFAOYSA-N 430.483 4.763 0 40 IJAB O=C(Cc1cccc(Cl)c1)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376514 FYLVXEOFBHKHPT-UHFFFAOYSA-N 432.911 4.887 0 40 IJAB COc1cccc(CC(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1 19568715 XDXVFWXZFJTDHK-HNNXBMFYSA-N 433.430 4.507 0 40 IJAB CN(C)C(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C[C@H]2C=CCC2)CC1 19700307 FWVUMZKLSCNTTE-QFIPXVFZSA-N 430.592 4.949 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccncc2)nc2c1CCCN2Cc1cccc(F)c1 19753034 VZDKLGGBEBVUPV-HSZRJFAPSA-N 445.542 4.639 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20110259 BZMDXEOUNNIMOL-IBGZPJMESA-N 440.540 4.515 0 40 IJAB CCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2ccccc2)c(OC)c1 22110359 WVQLGPDLOLKUOE-UHFFFAOYSA-N 449.374 4.597 0 40 IJAB CCOc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 22274025 LDDYAMJZZIOLRU-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB O=C(Nc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607594 VXIMWRQZWCJOPW-UHFFFAOYSA-N 442.968 4.674 0 40 IJAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc2ccccc2c1 24607628 OKTMEIYZQYYXFA-UHFFFAOYSA-N 432.476 4.793 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC[C@H]2Cc2ccccc2)cc1 25439840 AVTREDQWCJZDLU-QHCPKHFHSA-N 443.547 4.593 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1OC 32115469 ULMUMYOHSFXGQY-UHFFFAOYSA-N 443.569 4.738 0 40 IJAB O=C(OCC(=O)c1ccc(Br)s1)c1ccc(OCc2cccnc2)cc1 32809867 AGRCFTNSMORISS-UHFFFAOYSA-N 432.295 4.524 0 40 IJAB CCOc1ccccc1-c1nc(CC(=O)NC2CCN(Cc3ccccc3C)CC2)cs1 36395602 DMVWOTGTCRPSSR-UHFFFAOYSA-N 449.620 4.841 0 40 IJAB CCOC(=O)c1ccoc1CSc1nnc(CSc2nc3ccccc3s2)n1C 39964252 HXUZAKNTMKIARO-UHFFFAOYSA-N 446.579 4.779 0 40 IJAB Cc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4cccc(C(F)(F)F)c4)C3=O)co2)cc1 40116711 UROQTTDDZANLTC-OAQYLSRUSA-N 429.398 4.636 0 40 IJAB O=C(Nc1cccc(Br)c1)c1cccc(NS(=O)(=O)Cc2ccccc2)c1 40146480 OIYVYNFEINZJQQ-UHFFFAOYSA-N 445.338 4.643 0 40 IJAB CC(C)N(C[C@H]1CCCN(C(=O)/C=C/c2nc3ccccc3o2)C1)C(=O)OC(C)(C)C 40152741 KNCYZHXFOINTTM-HHNLSAEISA-N 427.545 4.725 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)[C@H](OCC(F)(F)F)c2ccccc2)cc1OCC 48302037 SWBQVBUWASXKHG-MGPUTAFESA-N 425.447 4.981 0 40 IJAB CN(C)c1ccc(-c2nnc([C@H]3CCN(Cc4cccc(OC(F)(F)F)c4)C3)o2)cc1 49170260 DYYSSPQPTDLRQW-KRWDZBQOSA-N 432.446 4.691 0 40 IJAB biogenic,in-vitro C[C@H](NC(=O)NC1CCCCC1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 57015947 NMEGQXPTZNDYOB-WMZHIEFXSA-N 426.630 4.632 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)C(c2ccccc2)=NC12CCC(C)CC2 71327932 OCLFXUBJFLWBDS-UHFFFAOYSA-N 439.943 4.525 0 40 IJAB COCc1cc(CN2CCC[C@@H](c3ccc(Nc4cnccn4)cn3)C2)ccc1OC(C)C 72353475 ZFUXQASAYAWBLN-OAQYLSRUSA-N 447.583 4.928 0 40 IJAB Cc1ccc(OCC(=O)N2CCN([C@@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 96183692 WFHRWFKJFGIWKW-NDEPHWFRSA-N 428.576 4.924 0 40 IJAB CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(C)=O 100145121 HERXDMZGRGPLFY-JRGCBEDISA-N 447.712 4.973 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 118917502 YHGXHXTZNBXLKF-OKCNZOGRSA-N 430.629 4.877 0 40 IJAB biogenic CC(C)C[C@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1 219635985 MFXNNIYTQBIHLE-NRFANRHFSA-N 437.005 4.790 0 40 IJAB C[C@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220427255 NVSPSHWKRDCCME-CYBMUJFWSA-N 437.348 4.940 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)cc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682136 ZLQUDALNURFKLX-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CCOc1ccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1 222903452 HOGKGOUEPHDGRU-MOHJPFBDSA-N 432.520 4.507 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222949459 FKEZKWFYXXOCPM-GOSISDBHSA-N 433.017 4.907 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223812378 QEEIRMZHOROYNC-NRFANRHFSA-N 436.596 4.973 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223867920 XZEFIFSINIAYKN-XZOQPEGZSA-N 430.508 4.894 0 40 IJAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1C 223970203 GWHBEZCRHFYIKN-DHIUTWEWSA-N 433.581 4.655 0 40 IJAB Cc1cc(C(=O)NCCSC(C)(C)C)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224005799 DXQKYZXWNXXXBT-UHFFFAOYSA-N 441.018 4.711 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(OC(C)C)cc3)c2)cc1 224044082 MIUMDRUZSIIYDO-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB CCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)c(C)c2)cc1 224223116 FFPXMODQONABBS-UHFFFAOYSA-N 438.549 4.643 0 40 IJAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)c1 224295965 SWGNLCPDAGBSAD-TUACAJSNSA-N 432.593 4.856 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 225206676 QVOXQZSWFVHLKO-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225272350 AOVPTWKDFDWVHY-QFIPXVFZSA-N 448.966 4.972 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@@H](C)C(=O)NC(C)C 225490474 NZLBUDAIFGNQKN-IBGZPJMESA-N 430.976 4.586 0 40 IJAB C[C@H]1CCCCN1c1ccc(NC(=O)c2cccc(I)c2)cc1N 226266264 DWBPZXYFQXWUNU-ZDUSSCGKSA-N 435.309 4.505 0 40 IJAB Cc1nn(C)cc1C(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2 257301322 RXYIQVIJTLQHLW-PZJWPPBQSA-N 443.975 4.553 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408670830 JLXIASFHMWPKSF-IZBOUPIGSA-N 428.532 4.765 0 40 IJAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 408706459 WGKBBPJZCGHTKN-MHECFPHRSA-N 432.520 4.982 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc(F)cc1 408878479 BDUPMPFEGSNQBL-AUWJEWJLSA-N 441.267 4.513 0 40 IJAB COc1ccc(OC)c(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1 409065533 SYGKBYNWJVTWIV-UHFFFAOYSA-N 444.531 4.862 0 40 IJAB O=C1N/C(=C/c2cc(Br)c(Br)o2)C(=O)N1c1cccc(Cl)c1 409106300 KWZSIFSEUWGFFK-IZZDOVSWSA-N 446.482 4.555 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409349226 UXXPANNNDKXOPE-UHFFFAOYSA-N 440.569 4.740 0 40 IJAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1OC(C)C 409389586 CCQFUMRORBVRSD-JAIQZWGSSA-N 442.968 4.913 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C 409391292 MMUBTBJIRAPCLI-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524731990 SATGNERLOOPTKU-QHCPKHFHSA-N 429.520 4.593 0 40 IJAB biogenic O=C(c1ccccn1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643568159 MEDIBEAPOYFEHF-BJKOFHAPSA-N 426.564 4.573 0 40 IJAB C[C@H](NC(=O)N1CC[C@H](c2ccc(F)c(F)c2)C1(C)C)C(=O)N1c2ccccc2C[C@@H]1C 1681181251 PUPXHPUNTXLKSR-TXPKVOOTSA-N 441.522 4.609 0 40 IJAB c1ccc(COc2cccc(CN3CCOC[C@H](Cc4cncc5ccccc45)C3)c2)nc1 1848352758 SSMDIGUUKVCBDN-HSZRJFAPSA-N 439.559 4.900 0 40 IJAB Cc1c(Br)c(=O)oc2c1c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 646877 LXAJGLBFSSWCDK-UHFFFAOYSA-N 441.306 4.535 0 40 IJAB CCn1nc(C)c(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C 918052 SHWVJGJPXKLUTO-UHFFFAOYSA-N 439.463 4.710 0 40 IJAB CCc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1 1353575 RGBTVALCGXVCIP-UHFFFAOYSA-N 441.560 4.780 0 40 IJAB O=C(c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCc2ccccc2C1 1462330 NAIVDFYIMVKGMB-HHHXNRCGSA-N 442.584 4.702 0 40 IJAB CCCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(OC)cc1 2651963 GTUFCUXCYJLHIR-UHFFFAOYSA-N 438.597 4.859 0 40 IJAB O=C(CSc1nnc2n1CCCCC2)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3451299 VVLJLXWFNGDJTQ-UHFFFAOYSA-N 440.956 4.620 0 40 IJAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCOc1cccc(C)c1 3486597 OGTFHTZYSJUUKP-UHFFFAOYSA-N 434.492 4.672 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 3515862 LPJAKJOVCOQOCZ-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(C)c3)cs2)cc1 8852952 VYEWAELPTOFDFR-UHFFFAOYSA-N 425.579 4.980 0 40 IJAB COc1ccc2c[nH]c(=O)c(-c3nc4ccccn4c3Nc3ccc(OC)c(OC)c3)c2c1 9210832 RLQRNNXDLKAMQR-UHFFFAOYSA-N 442.475 4.612 0 40 IJAB O=C(O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 9233364 YGBVNBRWTOXXQE-LZYBPNLTSA-N 438.288 4.693 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCC1=CCCCC1 9250385 BOBRMCZJLLBFLI-UHFFFAOYSA-N 438.593 4.992 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2C)n1C 9305562 WIEHHOFUCQEPRI-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)cc1OC 9426893 RRLBLRNUBGTGDL-UHFFFAOYSA-N 429.517 4.732 0 40 IJAB Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1 9461054 MZGXICYBIOGFRC-FGZHOGPDSA-N 431.858 4.678 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2ncnc2N1 9495654 WDMJAYVXRKFFFM-IBGZPJMESA-N 438.329 4.585 0 40 IJAB CN(Cc1cccc(Cl)c1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 9578532 VVMFAPXDNNVOPW-UHFFFAOYSA-N 426.973 4.608 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccccc4OC)cc(=O)c3c2)c1 9660224 MHXNRRQSPDQJOH-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)N1CCCCC1 9783602 QOCGTXWBMAWEPH-UHFFFAOYSA-N 432.520 4.800 0 40 IJAB Cc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1C 10328087 SAAYHHRFFIGOLZ-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4cc(OC)ccc4o3)cs2)cc1 10883725 PBBGPBNKVOUASH-UHFFFAOYSA-N 442.518 4.611 0 40 IJAB COc1ccc(C[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)c2ccc(OC)cc2)cc1 13128432 QBFBLSLKVXRXHX-RUZDIDTESA-N 427.504 4.603 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(Cc1ccccc1)n2-c1ccccc1OC 13149217 BHVBHZDUGIVWHU-UHFFFAOYSA-N 449.576 4.655 0 40 IJAB C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 14138693 CBYZBBIYZVRYNG-QGZVFWFLSA-N 428.113 4.723 0 40 IJAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)c1 14271867 ITOATICMAYBPIY-UHFFFAOYSA-N 447.988 4.720 0 40 IJAB CCOc1c(Br)cc(C(=O)O[C@H](C)C(=O)c2ccc(F)c(F)c2)cc1OC 14358013 SZBKZGINBQTVOC-SNVBAGLBSA-N 443.240 4.563 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 15313538 BVTLXEGLDQCDMD-UHFFFAOYSA-N 425.282 4.962 0 40 IJAB Cc1ccc2nc(COc3ccccc3NC(=O)Nc3ccc(F)cc3F)cc(=O)n2c1 15865502 BMXQDIAWHAJQFF-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 16610357 BHNHUFPORFLFDL-JTQLQIEISA-N 441.336 4.996 0 40 IJAB CCCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 16752115 RRGAXFPQEFESSW-DEOSSOPVSA-N 448.563 4.777 0 40 IJAB COc1ccc(CC(=O)N2CCC(c3ncc(-c4cc(C)no4)c(C(C)C)n3)CC2)cc1 19121642 SZIJQGMKQWTYNT-UHFFFAOYSA-N 434.540 4.521 0 40 IJAB COc1ccc(CN(Cc2[nH]c3ccc(F)cc3c2C)C[C@H]2CCCO2)c(OC)c1OC 19565425 GUEHJZSSWCASIZ-LJQANCHMSA-N 442.531 4.822 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccc(F)c(F)c2)C1 19580302 GAYSDFVRCABHSA-AREMUKBSSA-N 435.518 4.550 0 40 IJAB Cc1nc(-c2cccs2)c(CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)s1 19819538 SNDLSWZYDUMAOF-UHFFFAOYSA-N 426.611 4.503 0 40 IJAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)sc2c1 20412426 ZGIIOIDRUKZRJM-UHFFFAOYSA-N 440.333 4.517 0 40 IJAB COc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 20495137 AQYQZDBGNNBIKG-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1cc(CN(C)Cn2nc3n(c2=S)CCCCC3)ccc1OCc1ccccc1 22280806 CMGHLIUDABCLPE-UHFFFAOYSA-N 438.597 4.818 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 22342727 FOMZDVLDXWAJKM-LJQANCHMSA-N 443.396 4.644 0 40 IJAB CCOC(=O)CC1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)CC1 24715958 WIEKXUKYIRNFLP-UHFFFAOYSA-N 431.536 4.653 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCc2nc(C)no2)N1 25350174 OFMMPHICIQXOJE-UHFFFAOYSA-N 435.553 4.813 0 40 IJAB CC1CCC(N(C)C(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)CC1 25624858 UQYXOWNIDLSWIK-UHFFFAOYSA-N 434.989 4.816 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-n1cccc1)Nc1ccc(Cl)cc1 27752194 WRIHGSWKYLJXGA-UHFFFAOYSA-N 427.892 4.581 0 40 IJAB CCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)C[C@@H](C)O5)on3)sc2c1 28286783 VWKSPAXVLADUNC-GFCCVEGCSA-N 449.488 4.704 0 40 IJAB Cc1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)ccc2Cl)on1 31077443 PMDVMUDWTIFBCB-UHFFFAOYSA-N 429.300 4.820 0 40 IJAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)Nc1c(F)cc(F)cc1F 32578978 YICIVHPHWMXBNE-UHFFFAOYSA-N 425.366 4.838 0 40 IJAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc2O1 41158144 MPJLWMCLEWXYRQ-OAHLLOKOSA-N 442.924 4.569 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCCN(Cc3ccccc3Cl)C1)CC(C)(C)O2 44855474 VAOLLWUNFIZNCR-PGRDOPGGSA-N 442.987 4.979 0 40 IJAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(Cc1ccc3c(c1)OCO3)CO2 58090623 HUPHDNUJQHOYQS-UHFFFAOYSA-N 427.456 4.849 0 40 IJAB biogenic CC(C)C(=O)[C@]1(C(=O)Nc2ccccc2)O[C@]1(C(=O)c1ccc(F)cc1)c1ccccc1 65734426 AAEQXEDPVFIFDK-IZZNHLLZSA-N 431.463 4.537 0 40 IJAB in-vitro CC(C)c1ncc(CN2CC[C@@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)cn1 72371732 WKECMUVHMWNMGN-GOSISDBHSA-N 425.964 4.588 0 40 IJAB COc1ccc2c(c1)C=C(C(=O)N1CCC[C@@H]1c1cc(Nc3ccccn3)cc(C)n1)CO2 72372599 GYSSVTAVEWYBLO-HSZRJFAPSA-N 442.519 4.677 0 40 IJAB CCOc1ccc2nc(NS(=O)(=O)c3ccc(Br)c(C)c3)sc2c1 72414473 DMWIADKAZVDWJA-UHFFFAOYSA-N 427.345 4.567 0 40 IJAB CCOC(=O)CCC(=O)N(Cc1ccccn1)c1nc2c(C(F)(F)F)cccc2s1 77099365 MPCAPNBCOSFKQE-UHFFFAOYSA-N 437.443 4.587 0 40 IJAB Cc1nccc(C(=O)Nc2ccc3oc(-c4cc(F)ccc4Br)nc3c2)n1 84290727 IGAJSXCUPGYCJQ-UHFFFAOYSA-N 427.233 4.747 0 40 IJAB CC(C)CNC(=O)C[C@H]1CC2(CCN(C(=O)CC3CCCC3)CC2)Oc2ccccc21 96243364 DKHJYPFZLGEGOX-NRFANRHFSA-N 426.601 4.657 0 40 IJAB CCOC(=O)c1ccc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1 96315516 ILRWXVYBMSWPKN-UHFFFAOYSA-N 435.480 4.968 0 40 IJAB O=C(/C(=C\c1cccs1)n1nnnc1-c1ccccc1)N1CCC[C@H]1c1cccs1 96586203 VUVMLAUONKSDCC-CMAIMYMYSA-N 433.562 4.825 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 222587320 AMNYACAKUMKTNV-JOCHJYFZSA-N 430.976 4.668 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 222664733 JJHZRLITVCLLJA-OXQOHEQNSA-N 437.005 4.633 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223326826 XMAKVNJKIMSDQQ-GOSISDBHSA-N 427.759 4.743 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 223357054 JUTUILWGOKBBIH-NRFANRHFSA-N 430.976 4.749 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 223628711 UOCUEHLDACRDAA-NRFANRHFSA-N 430.976 4.613 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1 223768345 ZTFFUWPUJLMSPR-NRFANRHFSA-N 430.614 4.777 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223852579 CQYISQDGSHTCAY-IBGZPJMESA-N 442.987 4.812 0 40 IJAB CSc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(C)c3)c2)c1 224135127 BFASZQICYRMEJU-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224461313 GAZPGDYTOVIGIY-UHFFFAOYSA-N 446.931 4.942 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224485692 HHXFYZGWDVNVAB-LJQANCHMSA-N 447.044 4.805 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)ccc3C)cc2)c1 224555360 SJYXIXPGFQCBQE-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224805490 LLIDRWQGORQFOH-INIZCTEOSA-N 436.980 4.656 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224994394 UZOVSKJXPFJYDN-JOCHJYFZSA-N 436.596 4.591 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225186574 NOROAIGZGMELGO-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB CCc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(C)=O)C[C@@H](c3cccc(Cl)c3)O2)c1 257207966 BKCNCCROULNLFW-WMTXJRDZSA-N 445.943 4.853 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4ccncc4)CC3)C[C@@H]21 257300473 RUKZOORCTKBQJO-PZJWPPBQSA-N 426.944 4.906 0 40 IJAB CCOc1ccccc1Cc1ccc([C@H]2CCCN(C(=O)CCn3ccnc3CC)C2)nc1 257309627 UBRRLULYAQYZKD-QHCPKHFHSA-N 446.595 4.626 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(C)c1)C1CCCCC1 408617321 AQRZJNXREDQLLF-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1C 408630447 UTGBCTLKJCCQNV-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NC1CCCCCCC1 408674727 BQCUBRJEFLRFDI-UHFFFAOYSA-N 448.560 4.543 0 40 IJAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(Cl)cc2)cc1 408697319 IZCQUQRSJFHOKK-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1 408799831 LSCKLXYDXLVDDH-UHFFFAOYSA-N 435.481 4.725 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409071639 HSNSJSXPNJHTJM-FHXOWUIVSA-N 431.897 4.517 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)c1 409097744 NYOLVRNYIVXCKL-UHFFFAOYSA-N 430.961 4.994 0 40 IJAB CCOc1cccc([C@@H]2C[C@@H]2C(=O)NC[C@H](c2ccc(C(C)C)cc2)N2CCOCC2)c1 606422257 HVDJPSDUWVYLFQ-KKUQBAQOSA-N 436.596 4.502 0 40 IJAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)c1cn(C)c3ccccc13)C2 643576090 OVVWEGWYVPKGOQ-YADHBBJMSA-N 430.596 4.878 0 40 IJAB CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(Cl)c1 717218 SEDCYYJJQXQSBT-UHFFFAOYSA-N 429.875 4.977 0 40 IJAB Cc1sc(NC(=O)CNc2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C 1355542 NEJBGTYGRJIZTB-UHFFFAOYSA-N 434.565 4.714 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccccc2OC)cc1 2390106 REUMXLMRZXDWRR-UHFFFAOYSA-N 430.504 4.940 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2Br)sc(C)c1C 2495503 VGBAESYZGWCPOJ-LLVKDONJSA-N 426.332 4.710 0 40 IJAB CCc1c(C)sc2ncn3nc(CSc4nccc(-c5ccc(OC)cc5)n4)nc3c12 2790352 TZTWBWRBUHSGCF-UHFFFAOYSA-N 448.577 4.968 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1 3208333 NUVRZWPTZCUERF-UHFFFAOYSA-N 442.562 4.617 0 40 IJAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)N(Cc1ccco1)C1=CCCCC1 8734341 TWQVIYJDTRKKGM-UHFFFAOYSA-N 432.307 4.783 0 40 IJAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ncc(Cl)cc1Cl 8735291 PNQAASXRZQHKDJ-UHFFFAOYSA-N 445.715 4.735 0 40 IJAB COc1ccc(-c2cc(NC(=O)CCNC(=O)c3ccccc3Cl)ccc2OC)cc1 9053049 PGCWHHVXYRVEJN-UHFFFAOYSA-N 438.911 4.783 0 40 IJAB Cc1cc(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)nc2ccccc12 9155546 JSPWJSGTPMQBEW-UHFFFAOYSA-N 445.544 4.821 0 40 IJAB O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1 9190396 NBFLZARYEXYSEM-UHFFFAOYSA-N 445.592 4.840 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239567 WWWPBXUYFAKFAA-MSOLQXFVSA-N 447.486 4.647 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2 9239585 YLLZWUCKHBEVRG-FCHUYYIVSA-N 435.597 4.808 0 40 IJAB CC(=O)c1cccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 9250419 DPCDMCMGCIKHNX-UHFFFAOYSA-N 448.544 4.827 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 9592443 PFWQLIUKMFAEDS-JOCHJYFZSA-N 427.529 4.661 0 40 IJAB Cc1cc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)ccc1N1CCCC1 9711909 CGGXUNBPPOVZEK-UHFFFAOYSA-N 438.531 4.855 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cccc(NC(=O)c3cccs3)c2)c1 9872192 OBVQFIOFGCVZGC-FQEVSTJZSA-N 436.533 4.995 0 40 IJAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1cccc(Cl)c1N1CCOCC1 9907185 YNPNDGGAYCCIEQ-UHFFFAOYSA-N 429.879 4.542 0 40 IJAB CCCCc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 10010162 FKAHXDTUHDSBHY-UHFFFAOYSA-N 432.611 4.545 0 40 IJAB CCCc1ccc(-c2nc(NC(=O)CCc3c(C)nc(SC)[nH]c3=O)sc2C)cc1 10214426 KQWGKUKPDYLADV-UHFFFAOYSA-N 442.610 4.756 0 40 IJAB Cc1cc(-c2nnc(SCC(=O)N3CCC(c4nc5ccccc5o4)CC3)o2)c(C)o1 11835547 IAXQUNSPDBWKSP-UHFFFAOYSA-N 438.509 4.586 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)CC1 12140056 BKDXKSCRKFTMDW-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB COc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccccc4C(F)(F)F)c3)cn2n1 12441202 DLJTTZXXZMQLHS-UHFFFAOYSA-N 426.398 4.984 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(=O)c2cc(C)ccc2o1 12484233 QCNXLIOUKXGLPE-UHFFFAOYSA-N 433.291 4.509 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)cc1 12484682 FXYJTQUNBYXVFD-UHFFFAOYSA-N 441.556 4.630 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1 12603530 NXUAIJKQSUAVCC-UHFFFAOYSA-N 437.714 4.748 0 40 IJAB Cc1ncc2c(n1)CC[C@@H](NC(=O)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)C2 12754283 LATYXOMKUDWZMS-BEFAXECRSA-N 440.897 4.567 0 40 IJAB CCCc1noc([C@@H](C)Sc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2C)n1 12863895 LQQNJZGICTWMKO-LLVKDONJSA-N 430.530 4.990 0 40 IJAB COc1ccc([C@H](NC(=O)COc2c(Cl)cc(C(=O)O)cc2Cl)C(C)C)cc1 12925860 KEXZMVVKPCMPJM-GOSISDBHSA-N 426.296 4.593 0 40 IJAB COc1ccc(Cl)cc1-c1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)o1 13616740 CVFMGNFDBLSTNZ-NHDPSOOVSA-N 436.920 4.996 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 13670442 QHKWLWSYXPIRDB-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714820 MMBKIIDJWULQJB-INIZCTEOSA-N 435.760 4.830 0 40 IJAB CCCCNc1nnc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)s1 14110765 HGJUECWTGVDJAO-UHFFFAOYSA-N 426.567 4.977 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCCOc2cccc(C)c2)cc1 14183729 XYMOLKPDZOJYQL-UHFFFAOYSA-N 434.561 4.843 0 40 IJAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 14396568 YBJJLNJBXWWULE-CQSZACIVSA-N 448.903 4.686 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1Cl 15840561 NIAOMDMQWSCMER-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB FC(F)(F)c1cccc(-c2nc(-c3ccncc3)ncc2-c2nnnn2-c2ccccc2)c1 16523919 SVGXBIHUTSDNGO-UHFFFAOYSA-N 445.408 4.867 0 40 IJAB O=C(C[C@H]1OCCN(Cc2ccccc2)C1=O)Nc1ccccc1Sc1ccccc1 17098034 AQXQKUFRTLSOKM-JOCHJYFZSA-N 432.545 4.594 0 40 IJAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)C1 17244653 JBEUKGUVIAUJGL-HDICACEKSA-N 448.588 4.857 0 40 IJAB COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)o1 18272191 BWWLOUHXEIRNMD-UHFFFAOYSA-N 439.431 4.872 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373198 XLGDZMOIXIANPC-FGZHOGPDSA-N 429.524 4.515 0 40 IJAB Cc1ccccc1C(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 19898581 VMCOJCBQQNQBHD-NRFANRHFSA-N 433.895 4.645 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(F)cc2)ccc1Cl 20106686 DUHIOPWRUFPGKG-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(F)cc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448518 WBUKDPSOHLZAPY-CQSZACIVSA-N 444.915 4.871 0 40 IJAB O=C(Cc1cc(O)nc(SCc2cccc(Cl)c2)n1)NCc1ccccc1Cl 23138280 YBKGDPXVFLSNCO-UHFFFAOYSA-N 434.348 4.640 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cc(Br)ccc1Cl 27308411 AWIWCALYUWEQPV-UHFFFAOYSA-N 433.689 4.878 0 40 IJAB CC(C)Cc1csc2c1c1nc(-c3cccnc3)nn1c(=O)n2CCc1ccccc1 32097203 WDOYNXGDKQMMSS-UHFFFAOYSA-N 429.549 4.609 0 40 IJAB O[C@H](COCc1ccccc1)Cn1c(Cc2nc3ccccc3s2)nc2ccccc21 32932974 REHIOYPWHZUMTM-IBGZPJMESA-N 429.545 4.815 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1 33067783 ZZZWDSKZEFMHPF-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB Cc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 33721269 NSMZYQCPLOGOSR-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB COc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C)nnc2-c2ccncc2)c1 35311091 LNDVQDAQJYQFGL-QGZVFWFLSA-N 445.548 4.766 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccccc3)c3nc(C)sc3n2)cc1 35682633 NNMKNYDYSJKZGT-UHFFFAOYSA-N 449.561 4.751 0 40 IJAB Cc1cc(NC(=O)c2cc(-c3ccccc3)nc3onc(-c4ccc(F)cc4)c23)n(C)n1 36618333 ZSOQVDRYGRHWDR-UHFFFAOYSA-N 427.439 4.990 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3ccc(C)cc3)cc2c1C 36620720 DNVSNSSEBSBJMS-FQEVSTJZSA-N 427.522 4.752 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 38756074 RKYNQGJXANQKCL-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB COc1ccc(F)cc1CN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 54074879 UKMWFZRYWJUUNI-UHFFFAOYSA-N 434.540 4.828 0 40 IJAB COC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1 67289935 YNEFRAWIXTZQSQ-UHFFFAOYSA-N 446.532 4.531 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CN2CCCN(Cc3ccccc3)c3ccccc32)cc1 72308374 PMSYKUGEXXVFOM-UHFFFAOYSA-N 428.536 4.500 0 40 IJAB O=C(NC1CC1)[C@@H](NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1 84544627 POCANYUJMUGOJT-MHZLTWQESA-N 436.559 4.708 0 40 IJAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 100099639 CAIPLUDSZJCLRO-XXBNENTESA-N 430.545 4.667 0 40 IJAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc(OC(F)F)cc1 102201151 KHNLEACCVAVZGJ-CJKMCJCZSA-N 443.284 4.748 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 113939713 UFYCRXJALLDWMF-GOSISDBHSA-N 437.005 4.689 0 40 IJAB O=C(CCCCCCCCCC[C@H]1CCCO1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 138969928 NGAURBKPBYVXDO-ZRBLBEILSA-N 428.617 4.874 0 40 IJAB CC[C@@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(OC)c(OC)c1 218858652 OXSHUWSMOFBPFF-OAHLLOKOSA-N 442.737 4.766 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NC(C)(C)C)cc1 222772652 NRWILIBQIDHMQO-HXUWFJFHSA-N 432.564 4.859 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223326228 COHBQOCQGQWYLF-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 223675963 ULGJVYJUCMQEMR-QHCPKHFHSA-N 440.653 4.993 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 224272809 PQVWGCLGGVBTLH-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224300144 CUXZKQOSKXVVBO-JOCHJYFZSA-N 430.976 4.786 0 40 IJAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(Cc2ccccc2F)CC1 224723038 LMTSILZYPLOMDJ-UHFFFAOYSA-N 442.585 4.820 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 225088726 FNTHHMHJVJQVRQ-OALUTQOASA-N 430.589 4.699 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 225417290 CDESZTKQNBPQNG-WOJBJXKFSA-N 440.584 4.529 0 40 IJAB Cc1cc(C)nc(Nc2ccccc2C(=O)Nc2ccc(I)cc2)n1 225917670 CIXAUMBLIWTXAD-UHFFFAOYSA-N 444.276 4.694 0 40 IJAB COc1ccccc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(C)=O)[C@@H]2Cc1ccccc1 257223724 DYPRXDKUZKYCLQ-RUNJBCJTSA-N 446.591 4.701 0 40 IJAB COc1ccc(CCNC(=S)c2cccc(OC)c2OCc2ccc(F)cc2)cc1 408577105 RHMUZBQDCDXBDU-UHFFFAOYSA-N 425.525 4.930 0 40 IJAB CCn1c(S/C(=C\c2ccc3c(c2)OCO3)C(=O)O)nnc1-c1ccc(Cl)cc1 408631995 CGMGFFSYSDFJDR-YVLHZVERSA-N 429.885 4.565 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C1=O 409014362 OZMDQBCENRWMGV-DYBVGFEPSA-N 441.933 4.514 0 40 IJAB O=C(Nc1cccc(CNC(=O)N2CCc3c([nH]c4ccccc34)C2)c1)c1cccc(F)c1 534719524 PLOOXOPGZIPXFE-UHFFFAOYSA-N 442.494 4.827 0 40 IJAB O=C(NCCn1ccc2cc(Cl)ccc21)NC[C@]1(Cc2ccc(F)cc2)CCC[C@H]1O 1671617014 DOOKLSNEWVNZTF-ISKFKSNPSA-N 443.950 4.507 0 40 IJAB O=C(O)CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc(OCc2ccccc2F)cc1 2037872592 QXLIICXRPNCJSY-UHFFFAOYSA-N 445.849 4.924 0 40 IJAB O=C(C(Cc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21)N1CCc2ccccc21 642486 AUELYORVVYFZRG-UHFFFAOYSA-N 430.935 4.677 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 674207 ZJUPUUDKNLYUOV-WBVHZDCISA-N 436.459 4.544 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)c1 916859 GJDVHXCWPDVPKK-UHFFFAOYSA-N 436.581 4.696 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 1224687 FLDJVYLLCBVUEL-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC[C@H]4CCO)n3n2)c1 1341425 GULVMTHEQMFDEU-NRFANRHFSA-N 428.536 4.813 0 40 IJAB NC(=O)[C@H](c1ccc(Sc2ccc(F)cc2F)nn1)c1c(Cl)cccc1Cl 1390267 HKERPLHTDSCJFB-QGZVFWFLSA-N 426.275 4.830 0 40 IJAB Cc1cc(N2CCC(N3CCCC3)CC2)nc(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1 1726882 AHVQKGRPZXURDT-UHFFFAOYSA-N 448.402 4.615 0 40 IJAB C[C@H](NC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12)c1ccccc1 2311113 CRVWEXHSBABUMU-HNNXBMFYSA-N 425.467 4.786 0 40 IJAB C[C@@H](OC(=O)c1cccc(N(C)C)c1)C(=O)N(CCc1ccccc1)Cc1ccccc1 2659224 CGHYNVHFCUAMKV-OAQYLSRUSA-N 430.548 4.569 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(-c2ccccc2)cc1 3284404 NKVKYRCFSRVRGV-UHFFFAOYSA-N 432.501 4.677 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccccc1OC(F)F 3322154 WYMFXJAYYCZJOO-UHFFFAOYSA-N 426.419 4.511 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)NCCC(c1ccccc1)c1ccccc1 3345339 NXCHSHBJGAZLEL-UHFFFAOYSA-N 434.590 4.964 0 40 IJAB COc1cccc(NC(=O)[C@@H](CC(=O)N2CCCc3ccccc32)C(=O)c2ccccc2)c1 3418238 KLLVMRGVCJSPJN-QHCPKHFHSA-N 442.515 4.502 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(N)=O)n2-c2ccc(Br)cc2)cc1 3511808 JRRLROKGOHFUIR-UHFFFAOYSA-N 445.386 4.572 0 40 IJAB COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)CC1 4734320 HUNXVTBVBNOPRW-UHFFFAOYSA-N 432.421 4.637 0 40 IJAB Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NS(=O)(=O)c4cccs4)C3)c2C)cc1Cl 8636122 CQLSDJRTLONRTK-IAGOWNOFSA-N 448.013 4.903 0 40 IJAB biogenic,in-vitro CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccccc32)cc1 8927857 NZGWNHRQQORXMR-MHZLTWQESA-N 429.516 4.710 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3F)ccc21 9169652 USHNZYQXNPMSLC-UHFFFAOYSA-N 448.560 4.565 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cccc(C)c1C)S2 9197902 QNHAJNSSNDNKCK-RTBURBONSA-N 427.961 4.509 0 40 IJAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)c4cccc(Cl)c4)s3)CC2=O)c1 9199458 XQFHSYVYNXVLNI-HNNXBMFYSA-N 426.929 4.581 0 40 IJAB COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 9261114 MLSHJBGEZNZJEB-VXLYETTFSA-N 440.908 4.552 0 40 IJAB Cc1cc(Cl)cc2sc(N(C[C@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522627 ZZHVCQXXYPHQNK-MRXNPFEDSA-N 444.940 4.742 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 9588395 ILTJJSGCDLNJEW-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CC[C@H](C)c1ccc(-n2c(SCC(=O)NC3CC3)nc3cc(Cl)ccc3c2=O)cc1 9632549 VECPPKIOZOSXOW-AWEZNQCLSA-N 441.984 4.923 0 40 IJAB Cc1cccn2c(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c(-c3ccccc3)nc12 9670182 QBYKWUOPQAYJAQ-SFHVURJKSA-N 430.533 4.615 0 40 IJAB O=C(C[C@H]1C(=O)Oc2ccccc2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccccc1 9926889 OENDUQVEMLHUQY-IBGZPJMESA-N 435.867 4.695 0 40 IJAB O=C(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(Cl)cc1Cl 10186647 XLYUAIJAWIGCMW-UHFFFAOYSA-N 429.307 4.539 0 40 IJAB C[C@H](OC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)C12CC3CC(CC(C3)C1)C2 11016729 PEVVZUMTRSKQQC-GSTAKATQSA-N 438.568 4.648 0 40 IJAB Cc1cc(-c2cnn(CCNC(=O)[C@@H](C)Cc3cccs3)c2-c2cccs2)on1 12258685 HYPQTPAHHBPDDW-AWEZNQCLSA-N 426.567 4.632 0 40 IJAB Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N(c2ccccc2)c2ccccc2)CC1 12640623 ZAKXFLVLSVNWTC-UHFFFAOYSA-N 425.536 4.742 0 40 IJAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1 12881729 KRTVLOQWVVMOEL-INIZCTEOSA-N 426.517 4.589 0 40 IJAB CCOc1ccc(-c2nc(COC(=O)c3cc(=O)c4ccccc4o3)cs2)cc1OC 13148849 QRWLLWAZGQXVBK-UHFFFAOYSA-N 437.473 4.681 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)c(F)c1 13847454 RCNPYNNHLIPYIN-UHFFFAOYSA-N 448.516 4.521 0 40 IJAB O=C(CCC(=O)N1CCc2sccc2[C@H]1c1cccs1)N1CCC(c2ccccc2)=N1 14083690 BDTGBLZBHURYNS-DEOSSOPVSA-N 449.601 4.701 0 40 IJAB Cc1cc2c(cc1C)[C@H](O)CC1(CCN(C[C@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 19125133 QUWUPOHAZZIQCB-RTWAWAEBSA-N 436.379 4.994 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)cc1 21197950 YRFGZMOXLWNPGH-QGZVFWFLSA-N 441.578 4.559 0 40 IJAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cc1 23982814 SRKXUTBUIRRJTN-HXUWFJFHSA-N 447.560 4.668 0 40 IJAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cc2cc(Cl)ccc2o1 34794110 QVULJQBRYUDPFI-UHFFFAOYSA-N 433.946 4.860 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 44938419 PQTKQAALEFEPJQ-UHFFFAOYSA-N 425.532 4.624 0 40 IJAB CSc1ccc(-c2noc(-c3nn(-c4ccc(F)cc4)c(=O)c4ccccc34)n2)cc1 64950010 LPTWBWNCCRDROI-UHFFFAOYSA-N 430.464 4.964 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(-c3ccccc3)c(=O)c2[nH]1 67236706 ZJPJFYUGGZIHOK-UHFFFAOYSA-N 432.549 4.876 0 40 IJAB COc1ccc(-c2cccc(CN3CCC[C@@H]([C@H](NC(C)=O)c4nccs4)C3)c2)cc1 72337760 RBYHDNJXBCXYID-VWNXMTODSA-N 435.593 4.908 0 40 IJAB O=C(CCCSc1nnc(C2CC2)n1C1CC1)CSc1nnc(C2CC2)n1C1CC1 95446972 ORRZSLKFEAYVJF-UHFFFAOYSA-N 444.630 4.528 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)Oc2ccccc21 96243242 VDJRBYVLHOTSKQ-FQEVSTJZSA-N 438.543 4.625 0 40 IJAB Cc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc(C)c1Cl 102077637 BXIYIWNAVDDZBX-ILHTXMRTSA-N 447.918 4.734 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2ccc(C)cc2C)cc1OC 107633688 VIIRNAAUKJPMKP-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cccc(F)c3)cc2)S(C)(=O)=O)c1 113965159 WULJKSQOQXTUCP-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)cc1C 138814869 RKQMUBWYNAHYTH-UHFFFAOYSA-N 436.430 4.613 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220665516 BTQPIHYRACTJGF-SFHVURJKSA-N 445.368 4.575 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 222686201 KNXAZTFQRVVSHG-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 222901633 UADJSWBPAKOOFL-GOSISDBHSA-N 442.575 4.834 0 40 IJAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222916235 ZLCFEYCQKYGSQI-GOSISDBHSA-N 438.930 4.755 0 40 IJAB COc1ccc(CNC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1 223074981 XJPGILPGWOTSSO-UHFFFAOYSA-N 434.923 4.872 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C1CCCC1 223221906 UVIFVMLUFNVDLN-DHIUTWEWSA-N 425.646 4.539 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223312808 GQUWIRXFZIAMLQ-FQEVSTJZSA-N 437.367 4.542 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223715363 LUSQTMGAHRIURC-KRWDZBQOSA-N 430.976 4.570 0 40 IJAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@H](CC)Oc3ccc4c(c3)CCCC4)n2)cc1 223721607 KSCBPHUGNDFEHF-QHCPKHFHSA-N 449.551 4.830 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(C)cc1 223967728 FJBRYUOZAQHZBE-QFIPXVFZSA-N 426.513 4.816 0 40 IJAB Cc1cc(C)cc(OCCNC(=O)COc2ccc3ccccc3c2Br)c1 224085049 OXPDXRXEUAAISE-UHFFFAOYSA-N 428.326 4.793 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Cl)cc1 224460224 UIYHCQHPIOOLKX-YUXAGFNASA-N 438.984 4.893 0 40 IJAB O=C(NCCSCc1ccccc1Cl)c1cccc(I)c1 224960976 YAYZPRGXIDZDOD-UHFFFAOYSA-N 431.726 4.608 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 225004319 LGBGJRXPXDZRHA-HSZRJFAPSA-N 442.987 4.975 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225312683 NWPZLKMRORBDQS-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 225639560 QYNAMMURKGNPBC-OXQOHEQNSA-N 434.939 4.580 0 40 IJAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1cc(Cl)ccc1Cl 225728269 AXIYTTIWSLQOJE-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 225765012 SXEFYPJGWCSGTN-INIZCTEOSA-N 428.579 4.627 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(Br)c2)cc1 226244082 NXJOYZQELKMWTJ-UHFFFAOYSA-N 437.359 4.769 0 40 IJAB Cc1cc(S(=O)(=O)NC[C@](O)(c2ccsc2)c2cccs2)c(Cl)cc1Cl 245170852 XJFZYAAGXSLKIA-KRWDZBQOSA-N 448.418 4.639 0 40 IJAB COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)c(C)c1 408632496 JFQTWXGHLDRKNJ-MFOYZWKCSA-N 432.885 4.933 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(F)(F)F 408701750 FCYHVVDTWHHENK-UHFFFAOYSA-N 440.487 4.831 0 40 IJAB COc1cccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)c1OC 408977328 VKTWBEJWMVRBTJ-PGMHBOJBSA-N 440.524 4.655 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409181340 BMEHQZHZLDSAKI-UHFFFAOYSA-N 434.275 4.566 0 40 IJAB C[C@@H]1CCC[C@@H]2C1=NN(C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)[C@@]2(O)C(F)(F)F 409181579 DHJVMUIRWHWTGO-ORJDACABSA-N 439.261 4.646 0 40 IJAB CCCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2ccc(F)cc2c1=O 669560115 RNVPJAXHFVHSDY-UHFFFAOYSA-N 430.892 4.941 0 40 IJAB Cc1ncoc1-c1ccc(NC(=O)c2nnn(-c3ccccc3F)c2C(F)(F)F)cc1 1626362973 ANKNEOYYRSQYFC-UHFFFAOYSA-N 431.349 4.641 0 40 IJAB CCc1cc(I)ccc1NC(=O)c1ccccc1Br 1263241 WRIHCXWUOPTDIV-UHFFFAOYSA-N 430.083 4.868 0 40 IJAB O=S(=O)(c1ccccc1Br)N1CCC(c2nc3ccccc3s2)CC1 1335345 GCWSOIQIBJMSHE-UHFFFAOYSA-N 437.384 4.627 0 40 IJAB CC(C)c1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccccc4F)C3)n2)cc1 1359970 UOSRMCUEGOGMDD-SFHVURJKSA-N 429.517 4.567 0 40 IJAB Cc1cccc2cc(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 1378316 KBZUZUTXVGVLCQ-UHFFFAOYSA-N 438.959 4.620 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccnc4)n3C)ccc21 2389512 LECMBIRHODQZEM-UHFFFAOYSA-N 442.548 4.736 0 40 IJAB CC1(C)OC(=O)C(Cc2ccc(F)cc2Cl)(Cc2ccc(F)cc2Cl)C(=O)O1 2615986 RBJRSBZJWINTLS-UHFFFAOYSA-N 429.246 4.879 0 40 IJAB Cn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1C(F)(F)F 3279072 POGDXWDZJSNGFX-INIZCTEOSA-N 425.407 4.873 0 40 IJAB Cc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c1 3486768 ZSYBNSZURNAUJC-HNNXBMFYSA-N 436.566 4.522 0 40 IJAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN(CC)CC)cc12 3628238 ZZMSVDOWKGKDIK-OAQYLSRUSA-N 438.568 4.506 0 40 IJAB CC(C)OP(=O)(OCCOCCOP(=O)(OC(C)C)OC(C)C)OC(C)C 4705705 YBWTUICMCMQXBA-UHFFFAOYSA-N 434.403 4.952 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(C(C)C)c3C)C2=O)cc1 8451789 INCGLFXWMVLGKJ-UDWIEESQSA-N 441.553 4.760 0 40 IJAB COC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)cc1 8720960 MPIVZUUFIHBZMK-RCCKNPSSSA-N 434.879 4.536 0 40 IJAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3F)CC2=O)c1 8828311 FFCCTAVMSQWMDF-GOSISDBHSA-N 445.494 4.761 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1C 8831595 PLTGBESIQIIYLF-HNNXBMFYSA-N 443.638 4.742 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)N1c2ccccc2C[C@H]1C 8893362 RGAGZEQQEPWKRY-IAGOWNOFSA-N 433.577 4.970 0 40 IJAB CCOC(=O)Nc1ccc2c(CSc3nnc(-c4ccccc4F)[nH]3)cc(=O)oc2c1 9384870 YDLJYVRLRPUCHO-UHFFFAOYSA-N 440.456 4.578 0 40 IJAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)N3CCCC3)n2-c2ccccc2)cc1 9465123 GCPUTDWMILJHME-LJQANCHMSA-N 449.624 4.884 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1 9508076 GNSKIDAAGLEPNO-DOTOQJQBSA-N 428.583 4.613 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3 9618479 URHOEMFINOFQOZ-UHFFFAOYSA-N 445.471 4.823 0 40 IJAB CCCn1c(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)nnc1-c1ccncc1 9640333 PJGPVLILACPATN-UHFFFAOYSA-N 438.582 4.707 0 40 IJAB C[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)Nc1ccc(F)c(F)c1F 9816751 NUDQTVLAZHMYEB-SNVBAGLBSA-N 433.407 4.909 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2C)c2ccccc23)c1 9829914 LTNGJTYSUXXOJK-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB COc1ccc(C[C@H](C)NC(=O)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1 12401825 IIABEDGOGRNQMW-SFHVURJKSA-N 426.516 4.784 0 40 IJAB CCc1nc(CN2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(C)cc2C)cs1 12642325 DLADZFXLLFYHPE-NRFANRHFSA-N 434.565 4.678 0 40 IJAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12887511 ASIPAEWBVNLIPI-INIZCTEOSA-N 438.505 4.650 0 40 IJAB COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccc(Cl)c(Cl)c1)=N2 12951447 DXNNBIHIWNWTHE-UHFFFAOYSA-N 436.320 4.534 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1nnsc1[S@@](=O)c1ccc(Cl)cc1 12958185 BEOPYNRQFAZJMJ-RUZDIDTESA-N 432.741 4.917 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C)c(I)c1 12976948 AWYOWIDSVRVSPV-IBGZPJMESA-N 446.288 4.502 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(C)cc1F)CC2 12995265 XAJCOOADOAKICS-XMMPIXPASA-N 440.540 4.799 0 40 IJAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)c2ccccc2Br)cc1 12999623 CXQWZANFTRHFEQ-AWEZNQCLSA-N 445.386 4.946 0 40 IJAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 13062618 KYRNCDARCSGZDQ-UONOGXRCSA-N 433.913 4.851 0 40 IJAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(CSc2ccccc2)cc1 13717324 DRTDAOZILSZHOT-UHFFFAOYSA-N 430.529 4.994 0 40 IJAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Sc1nc2ccccc2s1)C(F)(F)F 13756468 QTTIOZYHRKJWEQ-GOSISDBHSA-N 440.468 4.640 0 40 IJAB Cc1cc(C)cc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c1 15781008 CCFOZFBWBMJSBQ-NRFANRHFSA-N 431.554 4.757 0 40 IJAB CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15956232 PQLNJRAYEBABCS-MPBGBICISA-N 441.524 4.612 0 40 IJAB biogenic O[C@@H](CNCc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1 16477405 XHFPNBPANKYFLW-NRFANRHFSA-N 430.317 4.990 0 40 IJAB COc1cccc(CC(=O)N2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1 19568712 XDXVFWXZFJTDHK-OAHLLOKOSA-N 433.430 4.507 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCCN2Cc1ccccn1 19706192 BKXKJDRRBSTXAH-QHCPKHFHSA-N 433.600 4.767 0 40 IJAB Cc1nc([C@H]2CCN(Cc3ccc(Cl)c(F)c3)C2)ncc1C(=O)Nc1ccccc1F 19758031 YHMYHWNPYQBRHS-INIZCTEOSA-N 442.897 4.958 0 40 IJAB Cc1ccccc1C(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1 19898607 JGUWZADSVGQUBW-OAQYLSRUSA-N 433.895 4.645 0 40 IJAB CCN(CC)[C@@H](CNC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)c1ccccc1 21917812 NIXVSOODWOTVEU-VWLOTQADSA-N 435.568 4.612 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2cccc(Cl)c2C)cc1 22277750 BGXJBCVNLIUBSB-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 22837192 DMMWLFCMTJHKIQ-UHFFFAOYSA-N 443.459 4.607 0 40 IJAB COc1ccc([C@@H](CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1 23573177 CZHNZQZKQDYSJA-OAQYLSRUSA-N 430.504 4.512 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1C 28373738 XYHXSTIYWCIUHE-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCN(C(C)C)C(C)C 48288756 QKHLFKNRMHMXIZ-UHFFFAOYSA-N 425.404 4.573 0 40 IJAB CC(C)Sc1ccc(CC(=O)NCC2CCN(C(=O)c3ccccc3F)CC2)cc1 49523835 WUOGVTDDUJZBFV-UHFFFAOYSA-N 428.573 4.537 0 40 IJAB Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCC(N(C)C(C)C)CC3)c2c1C 58210567 BWPRGNFSVYSWFC-UHFFFAOYSA-N 429.678 4.849 0 40 IJAB COc1cc(/C=C/C(=O)N[C@@H](C(=O)O)C(C)C)ccc1OCc1ccc(C(C)(C)C)cc1 62715793 PDRVCZGLGQHKLT-FPSGLDNTSA-N 439.552 4.810 0 40 IJAB Cc1nc2c(cc(OCC(=O)Nc3ccc(Cl)cc3C(N)=O)c3ccsc32)s1 84287027 GZMWJVJYWKPPLN-UHFFFAOYSA-N 431.926 4.589 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222892331 QZUAOLPMLXEURS-GOSISDBHSA-N 442.575 4.834 0 40 IJAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222916178 ZLCFEYCQKYGSQI-SFHVURJKSA-N 438.930 4.755 0 40 IJAB Cc1ccc(SCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223097073 ZUDVJUFITVZOBA-FQEVSTJZSA-N 426.626 4.852 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 223281489 QULGOKDYPSGBPE-IBGZPJMESA-N 442.575 4.836 0 40 IJAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 223587401 AMRRVMRSWSVPMX-UHFFFAOYSA-N 432.716 4.518 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1-c1nccs1 223847348 UZMBMSVCLTXEKY-SFTDATJTSA-N 447.589 4.828 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224040567 ZQAOGMUYFPOMHG-GOSISDBHSA-N 442.987 4.757 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccc(F)c3)cc2C)cc1 224090323 BFLRMTBXZMNJLC-UHFFFAOYSA-N 426.513 4.516 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3c(C)cc(C)cc3C)c2)cc1 224282365 DJSKGRNXHWIMNT-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224643829 OXZSSDPTZHJTJQ-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c1 224736554 LTCMXEMJGNKZBO-GOSISDBHSA-N 445.401 4.550 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224846361 AYOOVRYIQQRWKE-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCOC2CCCCC2)c1 225501870 RSAPWWSCAJVGBN-XLNRJJMWSA-N 426.582 4.683 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)cc1 225563503 ARQMCPMVIRDEKX-LEWJYISDSA-N 436.606 4.761 0 40 IJAB CC[C@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(OC)c(OC)c1 225721187 KZGUUQSQSXXNBF-FQEVSTJZSA-N 441.597 4.768 0 40 IJAB c1ccc(O[C@@H]2COC3(CCN(Cc4cccc(OCc5ccccn5)c4)CC3)C2)cc1 257234718 GUVQYZUFLHJXRO-SANMLTNESA-N 430.548 4.863 0 40 IJAB CC(C)(C)c1csc(NC(=O)[C@@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)n1 257334373 YFPWBHVKTVLWTI-QSVGAUPISA-N 438.597 4.757 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)NC2CCCCCCC2)cc1)S(C)(=O)=O 408615061 LLOKFVWJNODCLJ-UHFFFAOYSA-N 428.598 4.804 0 40 IJAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408616908 CZFVVIQWBJTLDG-UHFFFAOYSA-N 434.989 4.764 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 408664000 INQHGGQDZNULKE-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OCC 408678989 HFILPOJZNUSGMV-UHFFFAOYSA-N 427.522 4.864 0 40 IJAB O=C(O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 409128126 HNDRWWSBXBIVHQ-FRKPEAEDSA-N 438.288 4.693 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c(OC)c1 409169813 RUFDEJFZOYZZJE-RQZCQDPDSA-N 434.311 4.703 0 40 IJAB Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCC[C@@H]2C)cc1 409212616 QYYHYLNKGKJMBO-FQEVSTJZSA-N 434.609 4.854 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3cc(C)cc(C)c3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409360070 OQUOKIMIVIFHJF-CDMIOBSGSA-N 440.506 4.984 0 40 IJAB CC(=O)N1CCCCCCCCN(S(=O)(=O)c2ccccc2F)Cc2ccccc21 643589695 ZJBVPKVAYPIYHK-UHFFFAOYSA-N 432.561 4.724 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC(c3ccc4cc(-c5ccncc5)cnc4n3)CC2)s1 1889024332 XJDWZECRLQYGAL-UHFFFAOYSA-N 429.549 4.785 0 40 IJAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 784084 CAIPLUDSZJCLRO-AUSIDOKSSA-N 430.545 4.667 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3)cc2c1 875413 RKYBERFKLCFQSS-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB O=C(Nc1ccc(F)cc1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960036 OAKWTGIONVUUEC-UHFFFAOYSA-N 449.869 4.509 0 40 IJAB COC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccc(Cl)c(Cl)c1 1588955 MWWATKXLHSPSIY-UHFFFAOYSA-N 444.196 4.611 0 40 IJAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c12 2147374 UEEGFNMRXHWPQS-KRWDZBQOSA-N 431.529 4.899 0 40 IJAB biogenic Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C 2338162 BKHHOCRCZOTRDA-UHFFFAOYSA-N 436.512 4.738 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1C 6614598 RYOMFGHNWATMCG-UHFFFAOYSA-N 427.548 4.827 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N(CC)CC)cc21 8757125 YXOSJXFDDARBEW-UHFFFAOYSA-N 444.572 4.846 0 40 IJAB CCc1nnc(SCC(=O)Nc2ccc(Br)c(C)c2)n1-c1ccccc1 9095808 MZQKYFNZYLDCHO-UHFFFAOYSA-N 431.359 4.631 0 40 IJAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 9158299 OTXPTGONCGVPSG-NRFANRHFSA-N 440.434 4.931 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)c3cccc(OC)c3)c3ncnn32)cc1 9288981 RCRARKSCECOVDH-DNQXCXABSA-N 440.503 4.677 0 40 IJAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12 9427367 SFKQFPASHWZGHZ-UHFFFAOYSA-N 449.985 4.685 0 40 IJAB C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(-n2ccnc2)cc1 9467304 NCNWXFPRGIJCJZ-NBGIEHNGSA-N 438.531 4.611 0 40 IJAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N2CCc3ccccc3C2)n1-c1ccccc1 9870282 ICEKFCFREOMSIW-GOSISDBHSA-N 444.560 4.901 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@@H](C)c3ccc(Br)cc3)n2)cc1 9951383 VRDVDNCEOXTZBO-ZDUSSCGKSA-N 446.370 4.871 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(C(C)C)cc2)CC1 10010466 LAVVCXVDSLGYAZ-FMIVXFBMSA-N 425.960 4.784 0 40 IJAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2SCc2ccccc2)c1 10330967 CFRHIDCHVCJPQI-UHFFFAOYSA-N 435.501 4.804 0 40 IJAB C[C@@H](CNC(=O)c1ccc(CN2CCCCC2)cc1)c1nc2ccccc2n1C(F)F 10640584 XFPQPWVPTHRVSZ-KRWDZBQOSA-N 426.511 4.951 0 40 IJAB CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccnc2)cc1 12411853 PAVCEZHIBWPWDU-XMMPIXPASA-N 426.476 4.629 0 40 IJAB COc1ccccc1CN(Cc1cc2ccc(C)cc2nc1Cl)C(=O)N1CCOCC1 12493663 YNBHGGNJIMQGOD-UHFFFAOYSA-N 439.943 4.660 0 40 IJAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccc(SCc3cscn3)cc2)cc1 12560428 JROZGHACGMVHIY-UHFFFAOYSA-N 434.546 4.652 0 40 IJAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 12711137 QCPARXCIAMLPBB-UHFFFAOYSA-N 440.975 4.866 0 40 IJAB C[C@@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1Br 12777405 DGSKDIXTOQMYIN-CQSZACIVSA-N 442.313 4.855 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c(C)c1 12781722 VZSYNFMCCQVODH-UHFFFAOYSA-N 441.478 4.575 0 40 IJAB Cc1cccc(-c2nnc(S)n2CCC(=O)N[C@H](C)c2ccccc2Br)c1 12900413 YXVSLWSFZCOBHO-CQSZACIVSA-N 445.386 4.572 0 40 IJAB CN(C)C1(CNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCCCC1 13108352 CNAMLLULYJMNRH-QFIPXVFZSA-N 442.003 4.582 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3Br)o2)cc1 13165055 ZVYJHKPVIYMIDV-GFCCVEGCSA-N 446.326 4.821 0 40 IJAB COc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1 13576576 KPGBPDYDOHYEOO-NRFANRHFSA-N 447.516 4.763 0 40 IJAB CN(C)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)c1 13776982 RGHOAJZPGMDXBD-VHXPQNKSSA-N 435.574 4.689 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1cccc(F)c1 13803629 SDEJFGHMYNVTQJ-UHFFFAOYSA-N 426.448 4.595 0 40 IJAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(I)cc1 13880515 KHMGXEGQRQWRGI-UHFFFAOYSA-N 436.076 4.924 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc(Cl)ccc3OC)n2CC)cc1 14084755 IMNHXOKHXYSRLX-UHFFFAOYSA-N 446.960 4.757 0 40 IJAB COc1ccc(C)cc1CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1 14170177 MHSJEEADMXRPEU-QGZVFWFLSA-N 430.957 4.838 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)c1C 14405490 CILQVNIKJAYAMW-UHFFFAOYSA-N 431.751 4.861 0 40 IJAB COc1ccc(NC(=O)COc2ccc(C(=O)NC3CCCCCCC3)cc2OC)cc1 15981353 MTUWNCXGVCJBHY-UHFFFAOYSA-N 440.540 4.564 0 40 IJAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1cc(C)ccc1OC 16589860 LUURWSFAPHDACH-UHFFFAOYSA-N 438.355 4.600 0 40 IJAB CCCOc1cccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)c1 17096838 CVJAOEOIOGRZFD-UHFFFAOYSA-N 430.460 4.537 0 40 IJAB CCc1onc(C)c1C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1 19521090 OWMQIBSHSMWJAG-JKSUJKDBSA-N 449.546 4.582 0 40 IJAB Cc1cc(C(=O)N2CCC[C@@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)nc(N(C)C)n1 19690223 HYTJRJDEQBLDBA-HXUWFJFHSA-N 449.986 4.510 0 40 IJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20038668 ILCALPNRDJXGSV-GOSISDBHSA-N 438.549 4.764 0 40 IJAB CCOC(=O)c1cc(NC(=O)COc2ccc(Br)c(C)c2)ccc1Cl 20106732 VKUKUOHTOCVKDZ-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)c1C 21936010 JHQAYUJBXREISM-OXJNMPFZSA-N 434.565 4.678 0 40 IJAB CC(C)(C)OC(=O)N1CCC(C(=O)N(Cc2cccc(Br)c2)C2CC2)CC1 25090122 KAJZMTCVVSXJGT-UHFFFAOYSA-N 437.378 4.587 0 40 IJAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)c12 25893256 QFAVMXCOLIVQSG-INIZCTEOSA-N 449.580 4.836 0 40 IJAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(-n2nncc2-c2ccccc2)cc1 26771371 GQGCKTPBTLDYKB-UHFFFAOYSA-N 441.531 4.877 0 40 IJAB Cc1cc(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(C)c1Cl 26780722 NOMMCXMTZNAAHY-LJQANCHMSA-N 442.909 4.538 0 40 IJAB COc1ccc(C2=Nn3c(COc4cc(C)ccc4C(C)C)nnc3SC2)cc1OC 27028970 FETKWNBUWBCPSH-UHFFFAOYSA-N 438.553 4.664 0 40 IJAB Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 28208684 VBLJRRCJUMUERW-UHFFFAOYSA-N 434.561 4.708 0 40 IJAB Cc1ccccc1CSc1ncc(Br)c(C(=O)Nc2cccc(O)c2)n1 28404719 SMCGGKBTMHBVGJ-UHFFFAOYSA-N 430.327 4.798 0 40 IJAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1csc(-c2ccsc2)n1 39983768 YYHJKZLIARFSBP-SFHVURJKSA-N 430.551 4.866 0 40 IJAB Cc1cccc(N2CCN(c3nc4c(-c5ccccc5Cl)csc4c(=O)[nH]3)CC2)c1 48986616 OUMRMJOEPHFLKJ-UHFFFAOYSA-N 436.968 4.940 0 40 IJAB COC(=O)c1c(CC(=O)N(Cc2cccc3ccccc23)C2CCCC2)[nH]c(C(C)=O)c1C 72235904 HGRVICWHNSGCGR-UHFFFAOYSA-N 446.547 4.979 0 40 IJAB Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN2C(=O)CC2CC(C)(C)NC(C)(C)C2)n1 72372680 QJYXEMHAWWXVMF-NRFANRHFSA-N 436.604 4.534 0 40 IJAB CN(C)C(=O)COc1cccc(CNCc2sc(Sc3ccccc3)nc2Cl)c1 95361047 QZFBRMQLOVTNQT-UHFFFAOYSA-N 448.013 4.705 0 40 IJAB CN(C)c1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(Cl)cc3)C2)cc1 97104956 ZCYBRXADZIRPAU-HSZRJFAPSA-N 439.968 4.946 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 222591852 CIZHKSDJNTWPHD-OAQYLSRUSA-N 430.976 4.668 0 40 IJAB COc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 222608607 JAGJCXRKCDOFIZ-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222769944 GOOMBWNIGROHIP-FQEVSTJZSA-N 434.967 4.659 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(C)c1 223967396 WMRBHNZGDAJTPE-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3)c2)c1 224078177 VMAJXQTWGITKDG-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224976460 FRNODVFTJUAWGK-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 225088610 FNTHHMHJVJQVRQ-RTBURBONSA-N 430.589 4.699 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)cc1 225212610 GDPAXDSMUVCVGF-XMMPIXPASA-N 440.559 4.633 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225579393 ABSOOMHOVYFCSG-MRXNPFEDSA-N 445.966 4.858 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC4CCCC4)cc3)ccc21 225715962 JQGQFDVKNOYQGA-UHFFFAOYSA-N 432.567 4.766 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225745914 HSJDWYFRQCRZIT-MHZLTWQESA-N 442.603 4.950 0 40 IJAB NC(=O)c1cn(C(=O)c2ccc(-c3ccc(Br)cc3F)o2)c2ccccc12 226769408 CVYSOAGRWQBKEM-UHFFFAOYSA-N 427.229 4.590 0 40 IJAB Cc1cccc2nc(C(=O)N3CCC4(CC3)CO[C@@H]3c5ccccc5OC(C)(C)[C@H]3C4)cn12 257308578 TXGUXBFKQGSNSE-GBXCKJPGSA-N 445.563 4.814 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(OC)c1 409151230 HBFHCJYNXKRBBB-RQZCQDPDSA-N 434.311 4.703 0 40 IJAB CN1C(=O)N/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 409192017 SIWZDVJHVPSXBW-XDHOZWIPSA-N 437.293 4.704 0 40 IJAB COc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)c(OC)c3)C(=O)O2)c1 409195826 WESQWZYYTNPMAC-BKUYFWCQSA-N 443.455 4.576 0 40 IJAB Cc1cc(Nc2nc(C)c(C)s2)nc([C@H]2CCCCN2C(=O)/C=C/c2cccnc2)n1 585292475 JIUNYWHVHJDIBL-JBVUFVISSA-N 434.569 4.764 0 40 IJAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)C(C)C)Cc2cc(F)ccc21 643572649 LFDCEPDCRVDMHO-UHFFFAOYSA-N 447.639 4.941 0 40 IJAB COc1ccc([C@@H](C)NC(=O)Cc2noc([C@H](C)c3ccccc3C(F)(F)F)n2)cc1 683607531 PDZJJJUNTLTBHU-ZIAGYGMSSA-N 433.430 4.669 0 40 IJAB CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCCN2C[C@H](C)O[C@H](C)C2)c(C(C)C)c1 1653502151 IYDUTRGXKBAYRP-BGYRXZFFSA-N 438.678 4.834 0 40 IJAB CCCN1C(=O)[C@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Br)ccc21 990109 ZJENKJQRRGACRH-QHCPKHFHSA-N 438.321 4.820 0 40 IJAB COc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)cc(OC)c1 1326261 LSJFMISQAYUBSK-LBPRGKRZSA-N 443.594 4.873 0 40 IJAB CCOc1cc2c(cc1OCC)[C@H](c1ccccc1)N(c1ccc(C(=O)O)cc1)C(=O)C2 2342026 FKDZKZCQQNJUMB-VWLOTQADSA-N 431.488 4.861 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1 2433981 HFNJDLYDJRUHOM-NRFANRHFSA-N 432.863 4.990 0 40 IJAB CC[C@@H](C)c1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)cc1 3314819 RNEZDKGISILZLQ-QGZVFWFLSA-N 444.528 4.762 0 40 IJAB COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1C 3328260 VVFLZXNYTCBNTL-UHFFFAOYSA-N 438.484 4.630 0 40 IJAB COCCn1c(S[C@@H](C(=O)c2ccccc2)c2ccccc2)nnc1-c1ccncc1 3332759 DOAUXYYTFPSZJA-JOCHJYFZSA-N 430.533 4.703 0 40 IJAB CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 3415571 HKRRJVJAKQUQBM-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CCc1cccc(CC)c1-n1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1 3480151 PADPPPBXOCTMMZ-UHFFFAOYSA-N 435.597 4.605 0 40 IJAB CC(C)c1ccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1 5944807 UUGISYPWGDOOQA-UHFFFAOYSA-N 443.528 4.737 0 40 IJAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N[C@H](C)c1ccncc1 5948092 LDPLHBBRACIXCX-OAHLLOKOSA-N 425.579 4.958 0 40 IJAB COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 8455766 ICYDCUUFBAPBHR-NONVJHHQSA-N 427.522 4.504 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2cccc(OC)c2)cc1 8595779 NMGXZYUYMYVGRC-QHCPKHFHSA-N 443.459 4.605 0 40 IJAB CSc1cccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)c1 8619617 HMFCYSIOIMTAPZ-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB Cc1nc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2c(C)c(C)sc2n1 8860894 IVQQPOYGASOVJZ-UHFFFAOYSA-N 444.973 4.581 0 40 IJAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 8917338 SBSWNXVPUFTAJJ-LLVKDONJSA-N 444.361 4.631 0 40 IJAB C[C@H]1C[C@@H](Sc2nnc(-c3ccccc3Br)n2Cc2ccccc2)C(=O)O1 9460278 AXQNEQICQSWDJY-SUMWQHHRSA-N 444.354 4.552 0 40 IJAB Cc1sc2nc([C@@H](C)Sc3nnc(C4CC4)n3Cc3ccccc3)[nH]c(=O)c2c1C 9466051 VGFCWRBZIIZLRR-CQSZACIVSA-N 437.594 4.972 0 40 IJAB COCCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)cc1 9507324 PUUIJDKXZFEEGX-UHFFFAOYSA-N 434.924 4.505 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccccc2C)cc1 9559069 VEXMSEZUBCRJQH-UHFFFAOYSA-N 446.528 4.850 0 40 IJAB COc1ccc(CNc2nc3cc(OC)c(OC)cc3c3nc(-c4ccccc4)nn23)cc1 9831136 OJTMUDQOBLQBJU-UHFFFAOYSA-N 441.491 4.582 0 40 IJAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21)Nc1ccc(F)cc1 9856186 WWKMCLLPJWCKMG-UHFFFAOYSA-N 434.854 4.664 0 40 IJAB Cc1ccc(S(=O)(=O)c2cn(Cc3cccc(F)c3)c3cc(F)c(F)cc3c2=O)cc1 9859144 BYWCEHSQMFDFDC-UHFFFAOYSA-N 443.446 4.608 0 40 IJAB COc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1OC(C)=O 10059348 ZAUORDKDAUAYTH-FYWRMAATSA-N 427.460 4.744 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O 10188187 RQQZGHSYAVLLNO-SFHVURJKSA-N 445.950 4.849 0 40 IJAB O=C(N1CCC(c2ncncc2-c2ccncc2)CC1)C1(c2cccc(F)c2)CCCC1 12088661 ZVOFZLUANBHQRG-UHFFFAOYSA-N 430.527 4.896 0 40 IJAB CC(=O)c1ccc(OC[C@H](O)CSc2nnc(Nc3cccc(C)c3C)s2)cc1 12516917 IRPITKRXNLLWNK-KRWDZBQOSA-N 429.567 4.633 0 40 IJAB COc1ccc(-n2c(SC[C@H](O)COC(C)(C)C)nnc2-c2ccccc2Cl)cc1 12517079 UOECOHJKIIVGGQ-MRXNPFEDSA-N 447.988 4.864 0 40 IJAB CCOc1cc(C(=O)Oc2c(OC)cccc2OC)ccc1OCCOc1ccccc1 12569597 GASDVTFUFCGGTC-UHFFFAOYSA-N 438.476 4.780 0 40 IJAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(C)(C)C)C2=O 12777977 DZKHJHIBRUHHTM-UHFFFAOYSA-N 427.589 4.840 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 12881581 LXXGQLXJLIKHLA-IBGZPJMESA-N 445.357 4.694 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1-c1cc(C(=O)O)c2cc3c(cc2n1)OCCO3 12941629 IVSLGWYOKQQFRN-UHFFFAOYSA-N 439.830 4.658 0 40 IJAB COc1cc(OC)cc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13027022 RESGOERFVPHFPZ-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c(C)c1 13879487 FDYHYCXOVOLNIN-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCC(Cc3ccccc3)CC2)cc1 14154263 XGVTZGZCNABGDC-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB CCOC(=O)c1c(CSc2nnnn2C2CC2)nc2ccccc2c1-c1ccccc1 15050595 OMWWDSVYANRGME-UHFFFAOYSA-N 431.521 4.692 0 40 IJAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccccc2Br)cc1 17103056 FGBOTGQDSUCMNS-UHFFFAOYSA-N 439.309 4.868 0 40 IJAB CN(C)c1ccc(C(=O)N2CCC(c3nc(C4CC4)ncc3-c3ccncc3)CC2)cc1 19584770 BZUTVSNEBHUIMI-UHFFFAOYSA-N 427.552 4.502 0 40 IJAB Cc1ncsc1C(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 19694377 OZNUETIDJBSCDQ-SFHVURJKSA-N 441.988 4.995 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cc(C)cc(C)c2)cc1 20235135 FJDZBVWYYXBURS-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CC[C@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 20482077 LXHRGNPFFPHYKP-XZOQPEGZSA-N 430.614 4.752 0 40 IJAB CN(Cc1ccccc1Br)C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 23572991 XKBLAIJBVJLOCP-UHFFFAOYSA-N 445.744 4.585 0 40 IJAB O=C(Nc1nc(-c2cccs2)cs1)c1ccc(CS(=O)(=O)c2ccccc2)o1 23652772 CZSXCNTXZJZHMF-UHFFFAOYSA-N 430.532 4.691 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3ccccc3SCc3cn4ccccc4n3)CC2)c1 23885319 JACRYKCMQLOOMI-UHFFFAOYSA-N 442.588 4.897 0 40 IJAB Cc1ccc(NC(=O)Cc2ccccc2F)cc1S(=O)(=O)Nc1ccccc1Cl 25404291 FWHLYJIBYWFDOX-UHFFFAOYSA-N 432.904 4.770 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CSCc2nc3ccccc3s2)c(C)c1 30396200 LRVFJTBHNAGEBT-UHFFFAOYSA-N 427.595 4.552 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107081 HIUZJLOSGPCROX-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1 33731476 SPPAHRTXYMSREY-QFIPXVFZSA-N 442.625 4.994 0 40 IJAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]2CCCN21 35165655 PGYPRCDEEGWUJY-YKKMPQLRSA-N 438.527 4.604 0 40 IJAB C[C@H]1CCc2cc(F)ccc2N1C(=O)c1sc2nc3cc4c(cc3cc2c1N)OCO4 35313043 JSAUBOLJQNZAJW-NSHDSACASA-N 435.480 4.881 0 40 IJAB COc1ccc([C@H]2CCCN2CC(=O)N2CC[C@H](C)Sc3ccccc32)cc1OC 36393757 YAJBWTDBXLOXGX-PKOBYXMFSA-N 426.582 4.758 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)N[C@H]1CCC[C@@H](OCC(F)(F)F)C1 40080995 MCSQUHONUWDWJM-LSDHHAIUSA-N 443.491 4.599 0 40 IJAB CCN(c1ccc2sc(C(=O)NC(C)(C)C)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073627 XKYXRLAYGAKKBN-UHFFFAOYSA-N 446.594 4.653 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)C1CCCCC1 57417052 LLLOADXIYZYSHO-UHFFFAOYSA-N 445.585 4.529 0 40 IJAB Cc1cc2nc(C3CCN(C(=O)c4ccc5ncccc5c4)CC3)cc(C(F)(F)F)n2n1 72340814 IXORYKQKLWIQAW-UHFFFAOYSA-N 439.441 4.625 0 40 IJAB Cc1cc(C)nc(Nc2ccc([C@H]3CCCN(C(=O)Cc4c[nH]c5ccccc45)C3)nc2)n1 72353327 WXMIXHZEYDCEOP-IBGZPJMESA-N 440.551 4.662 0 40 IJAB CO[C@H](C)c1noc(CCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1 79015642 IFMJKDPPHBYMOL-SNVBAGLBSA-N 441.340 4.702 0 40 IJAB COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c1OC 96114706 DXOGXOYFLLCTFO-MRXNPFEDSA-N 444.439 4.624 0 40 IJAB biogenic O=C(Nc1ccc(Cl)cc1)c1nnc(/C(Cl)=C/c2nccn2CC(F)(F)F)s1 96189956 GABRFAJPYKJDTC-XFFZJAGNSA-N 448.257 4.940 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)CC3CCCCC3)CC2)n1 100738938 JLWOVMGNXGNKMS-GRGXKFILSA-N 435.616 4.965 0 40 IJAB O[C@@H](COCC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 102429645 XGYSHEBVTIRMJH-NHMNHLDDSA-N 448.651 4.597 0 40 IJAB CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=N2 102578255 MMCGQINPRCRJKX-SFHVURJKSA-N 444.557 4.724 0 40 IJAB COc1ccc(-c2noc(CNC(=O)CC(c3ccccc3)c3ccccc3)n2)c(OC)c1 219131767 SCKZCAHAMFHDSZ-UHFFFAOYSA-N 443.503 4.592 0 40 IJAB CSc1cccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c1 219179301 HRTGLWBEAHRUCT-UHFFFAOYSA-N 436.558 4.586 0 40 IJAB CN(c1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1)S(=O)(=O)c1ccccc1 222529776 WGMMWWGAJVQTQJ-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 222537158 QUWIOOIWRRTMJH-JOCHJYFZSA-N 430.976 4.668 0 40 IJAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 223312333 DOYSKYBIHGXMCW-LVXARBLLSA-N 446.566 4.923 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1cccnc1)c1ccccc1 223415225 WJFRLBOIMLDTCA-DEOSSOPVSA-N 435.955 4.921 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1C 223477832 VHQZRWITSCWSOT-HXUWFJFHSA-N 428.598 4.668 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223952702 UYDPKUIMASEXPB-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cc1C 224178275 WXUXWOSHPAJCIE-SFHVURJKSA-N 440.540 4.759 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)cc3C)cc2C)cc1 224222105 NKFOOLAPHNRRGP-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)c1C 224241521 RVTJMBJZHDPBJK-LJQANCHMSA-N 430.976 4.525 0 40 IJAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 224394267 HQNZQKRHEBJMCS-XZOQPEGZSA-N 429.524 4.643 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224848847 VKMQVPWSIZOSSA-INIZCTEOSA-N 436.980 4.656 0 40 IJAB Cc1cccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1C 225002683 RDXZFDZTOFGHCV-QFIPXVFZSA-N 436.596 4.591 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 225206593 QVOXQZSWFVHLKO-RTBURBONSA-N 430.976 4.668 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 225597547 YRFJPHWJKJSSLO-XMMPIXPASA-N 434.967 4.659 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225611905 GFYQRYZPLYQANJ-KKSFZXQISA-N 434.939 4.580 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cc2)c1C 248148061 WKDSYQNDHLKHCO-XVAYZXCPSA-N 445.567 4.534 0 40 IJAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C)cc2OCC(=O)O)C1 257203056 AOMQKYAMBBJLLT-QZNHQXDQSA-N 431.916 4.599 0 40 IJAB CC1(C)Cc2cc(CN3CCC(c4ccc(-c5ccc(C(N)=O)cc5)cn4)CC3)ccc2O1 257326095 WVTWWTOMBVWPJD-UHFFFAOYSA-N 441.575 4.941 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 260854549 ZOCMPIBAXFQDCH-OAHLLOKOSA-N 442.968 4.693 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)ccc21 408615528 BLUGUPPWZDNCLI-UHFFFAOYSA-N 449.576 4.836 0 40 IJAB COc1cc(OC)c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1Br 408634828 VFUCLLJPYNNRHN-PXNMLYILSA-N 436.283 4.825 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408689249 XZMPUEGRTUXTGL-NIKGAXFTSA-N 445.346 4.972 0 40 IJAB Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409236681 GEYZXNGJALQNHQ-VCHYOVAHSA-N 425.897 4.507 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc2nc(-c3ccccc3Cl)[nH]c2c1 517974656 OUOMDJLDWYMDFT-UHFFFAOYSA-N 439.924 4.848 0 40 IJAB C[C@H](NCc1ccn(-c2c(F)cccc2F)n1)c1ccc(NC(=O)c2ccncc2)cc1 537089295 XOEBNRKDJPYZTE-INIZCTEOSA-N 433.462 4.649 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1Cc2ccccc2[C@@H](c2cnn(C)c2)C1 575620259 RZDSTLSJUUNBDU-HXUWFJFHSA-N 432.911 4.825 0 40 IJAB COc1ccc(-c2cc(-c3ccccc3OC)n(Cc3ccccc3)n2)c(OCC(=O)O)c1 585265095 UWCLBUCZVRLWRG-UHFFFAOYSA-N 444.487 4.746 0 40 IJAB CC1(C)[C@H](c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCc1nnc(-c2ccccc2)o1 1680591528 PLYJBFOGDGTNRR-INIZCTEOSA-N 444.457 4.674 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 656990 ZQQMVCBETHMGQY-UHFFFAOYSA-N 448.466 4.535 0 40 IJAB Cc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 921591 HYJHXTGKFMZUTB-QFIPXVFZSA-N 448.592 4.992 0 40 IJAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1N1CCOCC1)CCC3 1339951 SNOGISUAOVPCDF-UHFFFAOYSA-N 433.577 4.599 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375555 MFVDDRDZTZHNEQ-NRFANRHFSA-N 448.571 4.633 0 40 IJAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1376704 KJYMDKQDFKZZPB-XMMPIXPASA-N 445.544 4.678 0 40 IJAB CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1cccc(O)c1 1459539 AZMQGZQODRMKLD-UHFFFAOYSA-N 441.911 4.539 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 1510087 OQLDYXBUILHENB-UHFFFAOYSA-N 448.548 4.513 0 40 IJAB COc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)C(C)C)nn21 2418946 WBWVYYMMZUBWRH-ROUUACIJSA-N 425.920 4.681 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c(C)n1C 2660724 IJIJOMIPACAFLX-SFHVURJKSA-N 444.988 4.708 0 40 IJAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1cccc2ccccc12 2719701 CECCGXCZIUVVDB-UHFFFAOYSA-N 445.569 4.765 0 40 IJAB CC(C)COc1ccc(-c2nc3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n3n2)cc1 6214034 UYXNDVYEBWAYKC-GIJQJNRQSA-N 446.359 4.707 0 40 IJAB CC1(C)OC(=O)C2(Cc3ccc(Cl)cc3N3CC[C@@H](Cc4ccccc4)C[C@@H]32)C(=O)O1 8773645 GGWQNCHYUDPHSC-LAUBAEHRSA-N 439.939 4.546 0 40 IJAB CC(C)OCCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12 8836707 DCSKXMKWVJAPJQ-UHFFFAOYSA-N 435.572 4.602 0 40 IJAB CC(C)c1nc2sc3c(=O)n(CC(=O)c4ccccc4)cnc3c2c2c1COC(C)(C)C2 8993689 WSIWCNVNEFCAOO-UHFFFAOYSA-N 447.560 4.864 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 9262544 IIWWJEQUZWUFGY-HVIDBACLSA-N 426.277 4.851 0 40 IJAB O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1ccc(F)cc1 9391817 REEKTNRWAQWVBS-UHFFFAOYSA-N 447.535 4.941 0 40 IJAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C3CC3)sc2c1 9516992 XNOLGAQDKDMQHI-UHFFFAOYSA-N 436.566 4.632 0 40 IJAB O=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccc(C(F)(F)F)cc1 9599786 HDAGUNNEUYIVRI-UHFFFAOYSA-N 435.456 4.602 0 40 IJAB Cc1cccc(OCCCOc2ccccc2/C=c2/sc3nc4ccccc4n3c2=O)c1 12285150 VFWFYIXXUXWPNS-JJIBRWJFSA-N 442.540 4.613 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)Nc2nc3c(s2)CCCC3)[C@@H]1c1ccc(OC)cc1 12691042 JYPQBPJZLVTEED-AVRDEDQJSA-N 441.597 4.749 0 40 IJAB CS(=O)(=O)N1CCc2cc(-c3csc(-c4ccc(Br)cc4)n3)ccc21 12808839 ZJPOYMGSUDETGZ-UHFFFAOYSA-N 435.368 4.562 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](c1ccccc1)c1cccs1 12862393 SUYBFMPXAKKBAI-SFHVURJKSA-N 438.368 4.587 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cc1F 12902936 HHNQCDCXZTWSHD-UHFFFAOYSA-N 438.952 4.615 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1C 13129005 DKUOEWQXXWBPQY-UHFFFAOYSA-N 426.567 4.887 0 40 IJAB Cc1ccc(COc2ccc([C@H]3CC(=O)Nc4nc(-c5ccccc5)[nH]c(=O)c43)cc2)cc1 13593569 WDAJZNZXMXNESY-JOCHJYFZSA-N 437.499 4.798 0 40 IJAB Cc1ccc(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(Br)c1 14168146 UYXJRAPKIOTSMT-SFHVURJKSA-N 446.341 4.661 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)cc1 14300555 BDESMKAQGPGHDE-UNMCSNQZSA-N 443.547 4.584 0 40 IJAB CCOc1ccc(S(=O)(=O)N(Cc2cc(-c3ccccc3)on2)Cc2ccco2)cc1 15552528 GYRVVQSRCZBOPZ-UHFFFAOYSA-N 438.505 4.724 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1C 17097981 VRNLNXKXXCDCMR-UHFFFAOYSA-N 432.505 4.642 0 40 IJAB Cc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(Cl)cc4)oc3C)c2C)cc1F 17121129 UQOQCDRDOZDUHI-UHFFFAOYSA-N 439.878 4.951 0 40 IJAB CCN1CCN(c2ccc(N[C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)cc2)CC1 18942561 LUMQQHAVHCMHIS-VWLOTQADSA-N 432.543 4.760 0 40 IJAB Cc1cc(C(=O)N2CC[C@@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)cs1 19571607 IACFUMKYUKRJTJ-DEOSSOPVSA-N 438.618 4.948 0 40 IJAB CCOc1ccc(Cc2ccc([C@@H]3CCCN(C(=O)c4cc(C(C)C)n[nH]4)C3)nc2)cc1 19688235 VZTGMVDJCQBQKO-OAQYLSRUSA-N 432.568 4.937 0 40 IJAB CCc1nccn1CC(=O)Nc1ccc([C@@H]2C[C@H](N(CC)CC)C[C@H](C(C)C)O2)cc1 19711885 ZSLUPNWWFMOGBI-ZLNRFVROSA-N 426.605 4.671 0 40 IJAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc1OC 20258889 YSMSTYKWWHUALQ-OAQYLSRUSA-N 449.894 4.927 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20489973 GVXJDERZEYZPQN-QFIPXVFZSA-N 442.625 4.732 0 40 IJAB COc1ccccc1[C@H](CNC(=O)c1sc(-c2cccs2)nc1C)N1CCCC1 22680219 AXOGLHAFGBGIPW-KRWDZBQOSA-N 427.595 4.756 0 40 IJAB O=C(COCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(N2CCCC2)cc1 23223757 CESCSACZUXWKOE-UHFFFAOYSA-N 429.520 4.607 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 30870088 NYAFTPIKDBQHST-GJZGRUSLSA-N 443.396 4.642 0 40 IJAB O=C1C[C@@H](N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2)C(=O)N1c1cccc(F)c1 30874389 CYWDRFVTCRMRAZ-BVAGGSTKSA-N 439.490 4.587 0 40 IJAB CC(C)Cn1c(SCc2nnsc2Cl)nc2ccc(Br)cc2c1=O 32776122 JZTPSHRVTQRZKQ-UHFFFAOYSA-N 445.795 4.612 0 40 IJAB C[C@H]1CCc2[nH]c3c(C(=O)NCc4ccc(C(=O)N5CCCCC5)cc4)cccc3c2C1 32914267 CSOFALOIPUANFC-SFHVURJKSA-N 429.564 4.849 0 40 IJAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 32976361 XJIWNFRENFRQCL-UHFFFAOYSA-N 439.563 4.646 0 40 IJAB O=C(c1csc(-c2ccccc2)n1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1 38488167 XMVPPWSUAFJCOD-UHFFFAOYSA-N 446.601 4.892 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487915 QSUNYBVFYFOGGU-OAHLLOKOSA-N 448.013 4.984 0 40 IJAB CC[C@]1(c2ccc(NC(=O)c3ccccc3CCc3ccccc3)cc2)CCC(=O)NC1=O 58309626 AXDKKDWRXPRJMI-MUUNZHRXSA-N 440.543 4.809 0 40 IJAB CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN1CCN(c2cccc(Cl)c2)CC1 61997007 FEXOVCYMJHGVSI-SWXWDQRWSA-N 429.004 4.920 0 40 IJAB biogenic Cc1cc2nc(SCC(=O)Nc3cccc(C(C)C)c3)n(CCC(C)C)c(=O)c2[nH]1 67238210 CXHVIUKHHCYXKN-UHFFFAOYSA-N 426.586 4.933 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H]3c3cc(Nc4ncccc4C)cc(C)n3)c2c1 72372750 HVXIASUTUZCEGB-JOCHJYFZSA-N 426.524 4.999 0 40 IJAB COc1ccc2c(C)c(CC(=O)Nc3cccc4c3ccn4C(C)C)c(=O)oc2c1OC 85876693 WZVMMFZPSBXGQY-UHFFFAOYSA-N 434.492 4.835 0 40 IJAB biogenic Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(-c2ccncc2)cc1C1CC1 96121669 ATZDIPFTPOUDAL-UHFFFAOYSA-N 447.926 4.869 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3ccccc3F)CC2)Oc2ccccc21 96243264 VBBYKGXBAXKFSI-IBGZPJMESA-N 438.543 4.625 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)Oc2ccc(Br)cc2)CC1 219678140 ODLUPJGDTFKNOJ-OAHLLOKOSA-N 437.765 4.527 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 220440748 UCHDFXRRTQRVEC-GJZGRUSLSA-N 443.396 4.642 0 40 IJAB CCc1ccc(NC(=O)[C@@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220693023 WWPWFHVVACNEPN-GOSISDBHSA-N 429.369 4.739 0 40 IJAB C[C@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(F)cc1 222383178 FHWYGAJOPMFBTM-ZDUSSCGKSA-N 447.359 4.556 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 222398967 YSCNFVXKABXRQM-JOCHJYFZSA-N 445.003 4.976 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1 223045172 SVDLIDKMEHUMRT-LEWJYISDSA-N 426.973 4.535 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 223136387 INFQYBXGNPPPDG-RTBURBONSA-N 430.589 4.699 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 223211241 LMQAFXHJUMCZEZ-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB Cc1ccc(C)c(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 224015797 FKSVHCXCLRVLIF-UHFFFAOYSA-N 434.374 4.937 0 40 IJAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224513702 CRRBAZSFVZSILR-OALUTQOASA-N 427.371 4.843 0 40 IJAB CCN(Cc1ccc(C(=O)N(C)Cc2cccs2)cc1)S(=O)(=O)c1ccc(C)cc1 224520670 ZXNFAMKFTGHGTO-UHFFFAOYSA-N 442.606 4.540 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224976181 ITEIOXRITJUWON-ROUUACIJSA-N 433.017 4.905 0 40 IJAB Cc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 225002780 ODGSMJNGFQHXFA-QFIPXVFZSA-N 436.596 4.591 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225014457 ADSRHSLYBVTPBQ-SFTDATJTSA-N 426.626 4.869 0 40 IJAB COc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2c1 225018095 RZKSFKKETAFAKD-UHFFFAOYSA-N 438.549 4.665 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 225040635 RGIUGKWSDRGBFO-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 225151694 ULWKCCSIQRXAFW-LJQANCHMSA-N 442.600 4.925 0 40 IJAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)ccc21 225168054 IUCFQPDYZTXWRK-GFCCVEGCSA-N 435.343 4.812 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225333885 NGPHYYLCUCIWJQ-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)c1 225623361 QPGQGQYYPBPYGA-GOTSBHOMSA-N 434.565 4.601 0 40 IJAB Cc1ccc(Nc2cc(C)nc([C@@H]3CCCN(C(=O)c4cnn5cc(C)cnc45)C3)c2)cc1 257310647 UFYMONPBXJRUEH-HXUWFJFHSA-N 440.551 4.813 0 40 IJAB Cc1csc(Nc2cncc(C3CCN(Cc4cn(C)c5ccc(F)cc45)CC3)n2)n1 257312885 UQBLTOKUEFPHTH-UHFFFAOYSA-N 436.560 4.996 0 40 IJAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2F)C1)N1CCCCC1 257318142 VMQPGZQMEHHVIV-AREMUKBSSA-N 438.543 4.530 0 40 IJAB O=C(COc1ccccc1F)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257320651 VXTHGPUTERIQPE-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccncc2)CC1 257321538 WCCBMNRFUOHTFO-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1 257324549 WPFLVWBJBLUQBA-GOSISDBHSA-N 439.494 4.760 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)c(C)c1 408705776 NDZUYCCUMJBEMI-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CO[C@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)c1ccccc1 408731804 PXDOPHBMSNFDET-AWEZNQCLSA-N 429.152 4.575 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 409001616 JNCSGSIZPKRRJQ-QHCPKHFHSA-N 430.504 4.706 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2C)c1 409150816 FBNOGASFOAIBNH-UHFFFAOYSA-N 440.569 4.565 0 40 IJAB O=C(COc1cccc(Cl)c1)N1CCC[C@]2(CCCN2Cc2ccc(F)cc2)CC1 585100313 AYEJCMHROQCPBS-DEOSSOPVSA-N 430.951 4.905 0 40 IJAB COC(=O)c1ccc(N2C(=O)C(Cl)=C(Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 938532 ZKRXPRUZIDTKLQ-UHFFFAOYSA-N 448.862 4.701 0 40 IJAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4)C(=S)N32)cc1 986061 KKOZURZYSBTTFE-ISKFKSNPSA-N 439.540 4.824 0 40 IJAB biogenic CCn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1 1002997 JKSUGWRPEYQAAZ-UHFFFAOYSA-N 435.325 4.811 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2375157 NHNLAJPTNUKKFF-QGZVFWFLSA-N 447.915 4.630 0 40 IJAB COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C(C)C)cc1 2618809 YJJGTKMPURAPCD-DEOSSOPVSA-N 432.520 4.667 0 40 IJAB O=C(NCCc1c[nH]c2ccccc12)c1cc(Br)c(Br)s1 2648561 AXYMNEAHIWFCRW-UHFFFAOYSA-N 428.149 4.727 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c1C 3360717 KGXLKXOLXLAEFT-UHFFFAOYSA-N 430.555 4.687 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1 8686294 CZDKCJVTLXAERJ-QGZVFWFLSA-N 441.487 4.721 0 40 IJAB O=C([C@H]1CN(c2nc(C(F)(F)F)nc3ccccc23)c2ccccc2O1)N1CCCCC1 9209277 OSNXFMMCNVAFRU-LJQANCHMSA-N 442.441 4.560 0 40 IJAB COc1ccc(CNC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2C)cc1 9250073 FGPMPFPCWDXNQU-UHFFFAOYSA-N 449.576 4.676 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC(C(C)C)C(C)C 9250381 ZALPLTVFGPVCFY-UHFFFAOYSA-N 428.598 4.783 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2Cl)ns1 9404031 VGBNJSMIFVERED-UHFFFAOYSA-N 433.942 4.766 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 9948759 NKZIADJPZKOTDR-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc2c1=O 9987540 GMVUHLBLWXGVTP-UHFFFAOYSA-N 446.370 4.690 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@H]2CCCC[C@H]2C1)c1ccc(F)cc1 10025526 QYKZLWWDIYYMQY-AOUJKTHWSA-N 447.554 4.687 0 40 IJAB CCc1ccc([C@H](NC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)c2cccs2)cc1 10447952 OVUNNWSTDVWPFY-OSPHWJPCSA-N 434.561 4.720 0 40 IJAB CCCc1cc(O)nc(SCc2csc(N(C(C)=O)c3ccccc3OC)n2)n1 11443270 GYEBIORKXLMTNA-UHFFFAOYSA-N 430.555 4.577 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1C 12751109 BEUFFJYRMQTRDZ-INIZCTEOSA-N 443.565 4.970 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccc(C)cc1 12868521 XDTFZKOLSZIJHX-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB CCN(CC(=O)Nc1ccc(Cl)cc1C)CC(=O)Nc1ccccc1C(F)(F)F 13032041 ZMZNDWCIFXSWDV-UHFFFAOYSA-N 427.854 4.566 0 40 IJAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3O)nc2c1 14270188 NTUFOIZQIHVUSA-UHFFFAOYSA-N 447.516 4.709 0 40 IJAB O=C1Nc2ccccc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccc(Br)cc3)=NN12 15634672 SDMCIDQKVYUJNZ-REWPJTCUSA-N 446.304 4.798 0 40 IJAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)c12 16042606 ATDUYAJPCYXUEC-QGZVFWFLSA-N 437.492 4.664 0 40 IJAB biogenic COc1cc(-c2cs/c(=N\c3ccccc3C)n2C[C@@H]2CCCO2)cc(OC)c1OC 16045125 JVIGYASLUBVVDQ-AXUOHLPSSA-N 440.565 4.962 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1n[nH]c(=O)c2cc(-c3ccco3)nn12 16844128 HKQPYRWFPPKIFH-UHFFFAOYSA-N 439.884 4.587 0 40 IJAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C)c1ccc(OC)cc1 20460371 KKKCJQUMYLBVNJ-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C)c1ccc(OC)cc1 20460372 KKKCJQUMYLBVNJ-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2Cl)CC1 20529082 ORNSEBQZSNUVCU-DHZHZOJOSA-N 425.960 4.687 0 40 IJAB CCn1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(=O)c2cc(OC)ccc21 22235881 FUCJBRGBIFIBSZ-UHFFFAOYSA-N 426.516 4.873 0 40 IJAB COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3ccc(Cl)cc3)c21 23137876 IDXFJNSWGFCTPM-UHFFFAOYSA-N 439.928 4.517 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2-c2cccc(C)c2C)cc1 28247871 MIPRNGLAWHKTNS-UHFFFAOYSA-N 436.581 4.711 0 40 IJAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 30755313 FLBVJPIJMVRHLY-MRXNPFEDSA-N 442.562 4.615 0 40 IJAB C[C@@](Cc1nc2ccccc2s1)(C(=O)NC[C@@H]1COc2ccccc2O1)c1ccccc1 32747504 DBRSJJSREHPCJF-BCHFMIIMSA-N 444.556 4.753 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1cccs1 32872035 ASOBDPIEKCIZKW-UHFFFAOYSA-N 430.533 4.897 0 40 IJAB CCn1cc(-c2nc(-c3ccccn3)no2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 33256030 XRQUDYXWKDXYJE-UHFFFAOYSA-N 433.487 4.509 0 40 IJAB CCOC(=O)C1=C(C)NC(SCc2ccccc2C#N)=N[C@H]1c1ccccc1OCC 33668724 IUGXYMSKDWKEJP-QFIPXVFZSA-N 435.549 4.728 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 35074359 GJNZELDSFDHHAG-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB COc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)N4c5ccccc5C[C@H]4C)c3N2)cc1 36007354 YBQJYUOUXMXGEI-YFZFPPMRSA-N 438.478 4.846 0 40 IJAB CS(=O)(=O)Nc1cccc(NC(=O)CCc2cccc(Oc3ccc(F)cc3)c2)c1 38679538 UIFDLZPTCKKOFP-UHFFFAOYSA-N 428.485 4.561 0 40 IJAB Cc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3ccc4c(c3)OCO4)o2)c1 39844662 PCDZTBGIURGRSU-UHFFFAOYSA-N 448.500 4.824 0 40 IJAB COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@@](C)(C(F)(F)F)OCC2 40395238 ODEBBNRINYMIRX-PMVMPFDFSA-N 434.502 4.628 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(COc2ccc(F)cc2)o1)c1nc(-c2ccncc2)no1 58244760 WHQCSSSMUDDTPK-HXUWFJFHSA-N 436.443 4.570 0 40 IJAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(F)c2)CC1 59404351 QQHRAYIQJYGMOS-HNNXBMFYSA-N 434.437 4.773 0 40 IJAB Cc1ncc(-c2ccncc2)c(C2CCN(C(=O)c3nsc(Cl)c3Cl)CC2)n1 72389427 IPJHYUCTPPPRAD-UHFFFAOYSA-N 434.352 4.630 0 40 IJAB Cc1cc(C)n([C@H](C)CC(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)n1 72392421 NRQLKCGRASBNFM-QUCCMNQESA-N 426.605 4.996 0 40 IJAB C[C@H](CN(C)C(=O)OC(C)(C)C)C(=O)Nc1cccc(C[S@](=O)Cc2ccccc2)c1 78974425 UCEXSKLXQPTKLT-OKXSDPAFSA-N 444.597 4.577 0 40 IJAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@H](c4cc(OC)ccc4OC)C3=C(O)C2)cc1 102753066 OPKCENXLSILZCK-RCDICMHDSA-N 448.479 4.724 0 40 IJAB COc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)c(OC)c1OC 102894187 DUVXBGRAFMOTKL-LJQANCHMSA-N 447.491 4.818 0 40 IJAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCCC1=CCCCC1 107871970 OKJLOJMRRKMYDK-UHFFFAOYSA-N 448.972 4.526 0 40 IJAB CC[C@H](Oc1cccc2ccccc12)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 219343670 SUKBLDYGGJHMTA-NRFANRHFSA-N 431.492 4.714 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 222627108 NOVOYQRUICYBOQ-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 222685219 WLXVKNSQNBNEJO-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 223311569 KTQRYOIVAGWZNI-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 223771890 VXUWUWODLQBBHJ-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)c(C)c1 223963802 ARUFHVPKVIGADL-GOSISDBHSA-N 445.401 4.552 0 40 IJAB Cc1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224007173 LSOZJVFLIGELDF-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3Cl)c2)cc1 224136349 GCCDPCJDKNPFDG-UHFFFAOYSA-N 425.868 4.967 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224544622 HJLRRMSZZHDLJA-QFIPXVFZSA-N 445.003 4.915 0 40 IJAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224812532 KWXSSJOCIWQATG-SFHVURJKSA-N 442.987 4.757 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2-c2ncc(-c3cccc(OC)c3)o2)cc1 224898097 LULBVRVXBKUBBB-UHFFFAOYSA-N 428.488 4.998 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 225009993 KQIWGAYAWMDLDX-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB CC(C)[C@@H](C)NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 225203898 JMUZVJGOOSZGGO-CQSZACIVSA-N 443.396 4.734 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225348295 GAQXGBVGSKANLY-IRXDYDNUSA-N 449.016 4.773 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2F)c1 225775042 SHEUUQNAFKMDEP-JCMHNJIXSA-N 438.524 4.548 0 40 IJAB O=C(N1CCC[C@H](Cc2ccc3ncccc3c2)C1)C1(c2ccccc2F)CCOCC1 257274074 NJKKKNYQOXRXIJ-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@@H]12 408674395 ZRFLCKAETLVTSE-RVFRGNJDSA-N 440.421 4.659 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1C 409013555 KSTOOMSBFIUIDG-UHFFFAOYSA-N 425.554 4.910 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccccc2C)c(C(=O)NC2CCCCC2)c1C 409114344 GWQGNTRADSGWCL-UHFFFAOYSA-N 428.554 4.856 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)cc1Cl 409182183 ITYALFKKTWYAIW-DJKKODMXSA-N 439.924 4.815 0 40 IJAB CCCCNC(=O)CN1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 409209669 HQSDYVJEHBOCDY-AQTBWJFISA-N 446.613 4.940 0 40 IJAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3cccc(C(F)(F)F)c3)C2=O)c1 409220781 FQKBWGGMQCJYJH-DEDYPNTBSA-N 425.410 4.897 0 40 IJAB Cc1cc2c(cc1NC(=O)N[C@@H](Cn1cnc3ccccc31)c1ccc(F)cc1)OCO2 565558821 KNPWRNAECSCDHE-FQEVSTJZSA-N 432.455 4.776 0 40 IJAB COc1ccc(Br)cc1C(=O)Nc1cc(C)ccc1NC(=O)c1ccco1 693063 IHKYBQOWNLFGFP-UHFFFAOYSA-N 429.270 4.864 0 40 IJAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3N2)cc1 998840 VWQPDIKQUFJNAA-ICSRJNTNSA-N 428.458 4.824 0 40 IJAB O=C(c1cc(F)ccc1F)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 1030646 CAMYXLUMCAKITQ-XMMPIXPASA-N 432.426 4.963 0 40 IJAB CC(C)(C)c1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1 2054898 ITEXIJUBLFWSMM-BOPFTXTBSA-N 431.273 4.933 0 40 IJAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)c4ccccc4)c3n2)c1 2338071 ZSXWROVDJVZDGI-UHFFFAOYSA-N 426.398 4.700 0 40 IJAB CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Cl)cc12 2687290 VEVNXOADTPNPEO-QKLQHJQFSA-N 437.348 4.717 0 40 IJAB O=C(Nc1ccc(Br)cc1)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 2725324 HNWMAPMCEODMMJ-OAHLLOKOSA-N 437.599 4.912 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2ccccc2C)C(C)C)cc1 3144146 SNICIHIBRQLGFE-DEOSSOPVSA-N 443.547 4.949 0 40 IJAB COc1cc(CCC(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc(OC)c1OC 3362667 FEWJRXMDQPCDKU-UHFFFAOYSA-N 438.451 4.621 0 40 IJAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 3534194 KZZBOCNVSRZSFY-VGSWGCGISA-N 432.593 4.878 0 40 IJAB CCOc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccccc1 3671650 BIBBYZZPEMTBLP-DEDYPNTBSA-N 431.419 4.788 0 40 IJAB COc1ccc2oc(C(=O)OCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c(C)c2c1 4319112 GFCLKSOWNBYTGZ-SIGOSDGXSA-N 425.525 4.628 0 40 IJAB CCN(CCO)c1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3 8666183 SELHUGVIDVJWPG-UHFFFAOYSA-N 426.567 4.529 0 40 IJAB aggregator COc1ccc(-c2nc(CC(=O)Nc3ccc4nc(C)sc4c3)cs2)cc1OC 8748901 CHNVDKLVWHYYRE-UHFFFAOYSA-N 425.535 4.927 0 40 IJAB CCOc1ccc([C@H]2CCCN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1 9155840 PUORSTWFSIQIMC-RUZDIDTESA-N 444.531 4.971 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(C)n1C[C@H]1CCCO1 9463240 CDQFLYNWFRESJM-QGZVFWFLSA-N 431.945 4.962 0 40 IJAB O=C([C@H](Sc1nc(-c2ccccc2Br)n[nH]1)c1ccccc1)N1CCCC1 9477468 DLNRRBBMXJBIHZ-QGZVFWFLSA-N 443.370 4.690 0 40 IJAB COC(=O)c1ccc(OC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 9562122 CSQAKSQRGNDQTF-NRFANRHFSA-N 437.879 4.593 0 40 IJAB Cc1nc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)c(Cl)cc1Cl 9587297 OEMHGJHOAOMJBH-UHFFFAOYSA-N 442.759 4.877 0 40 IJAB Cc1cc(NC(=O)c2ccccc2C)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1 9661121 QCGSTHVNRYHMKK-UHFFFAOYSA-N 443.898 4.524 0 40 IJAB CCCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(oc3ccccc32)c1=O 9751809 FKQYPMUTEYPKOZ-UHFFFAOYSA-N 441.940 4.615 0 40 IJAB COc1cc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)cc(OC)c1OC 10509006 ANVVGFVMGKNUTH-UHFFFAOYSA-N 436.468 4.550 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)cc1NC(=O)c1ccco1 11251939 UMVUKPALJWWUIC-UHFFFAOYSA-N 446.425 4.849 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 11614737 OXCHSXCTKXGFEV-DEOSSOPVSA-N 448.563 4.777 0 40 IJAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(CC)CC)cc1 11614759 GDJPBVQQMKJPLA-DEOSSOPVSA-N 448.563 4.777 0 40 IJAB CN(Cc1nccn1C)C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 12539585 AXYHXJSCORCLSW-UHFFFAOYSA-N 435.325 4.670 0 40 IJAB CN(C)c1cccc(-c2nnc(S[C@H]3CCOC3=O)n2-c2ccc(Cl)c(Cl)c2)c1 12608604 ZXXYNNXUMXIGSZ-KRWDZBQOSA-N 449.363 4.715 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)c3ccccc3I)cc2)cs1 12614318 AHHIBADISGWNNS-UHFFFAOYSA-N 434.302 4.653 0 40 IJAB CC1CCC(NC(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 12754712 FVTPKODYAJLGSN-UHFFFAOYSA-N 433.624 4.641 0 40 IJAB Cc1nn2c(C(F)(F)F)ccnc2c1/C=C/c1nc2ccccc2c(=O)n1-c1ccccc1 12794593 SVZYQSISOVZBEZ-VAWYXSNFSA-N 447.420 4.926 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870417 MMSMPEUKBSYPFM-LJQANCHMSA-N 442.972 4.884 0 40 IJAB CCOCCCn1c(S[C@@H](C)c2nc(C(C)C)no2)nc2sc(C)c(C)c2c1=O 12904952 FTKOTPJNVWOMRC-AWEZNQCLSA-N 436.603 4.861 0 40 IJAB O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)C1CCN(C(=O)C2CC2)CC1 13004263 ZRGFDWBOWGYSFK-UHFFFAOYSA-N 438.380 4.628 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4)n12)CC[C@H](C)C3 13499745 QPLSAJUGLLPNFX-ZDUSSCGKSA-N 437.594 4.757 0 40 IJAB COc1ccc(NC(=O)CSc2ncc(-c3cccc(Br)c3)o2)cc1OC 16841091 UIHSXWKLWBNXAK-UHFFFAOYSA-N 449.326 4.852 0 40 IJAB CCn1c(SCC(=O)NCCc2ccccc2)nc2c(-c3ccccc3)csc2c1=O 16845090 QVHVRSHAHCHOKC-UHFFFAOYSA-N 449.601 4.596 0 40 IJAB Cc1nn(C)c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1 17100688 WRRHSFTWUQXKIC-UHFFFAOYSA-N 436.581 4.542 0 40 IJAB CCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 19502967 HOUJIMFSWJIUMS-CLJLJLNGSA-N 448.607 4.552 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(N)n[nH]c4n3)C2)cc1 19742239 MFAROIOTTGWSNN-CQSZACIVSA-N 445.489 4.551 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1C 19820258 UIDLILVZPDSNLA-RPWUZVMVSA-N 439.515 4.660 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860434 VHZISQOFUMAJIH-LJQANCHMSA-N 449.016 4.952 0 40 IJAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1 19943563 WGOPJMFLQXAKKA-UHFFFAOYSA-N 443.396 4.683 0 40 IJAB CC[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 22335089 RRLZZMJCJADZFG-LJQANCHMSA-N 443.396 4.644 0 40 IJAB COc1ccc([C@@H](c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1 22870940 BBAJRFXAJHAPJE-SANMLTNESA-N 427.548 4.891 0 40 IJAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cccc(NC(=O)Nc2ccccc2)c1 25093011 LRDORRJJEGUOHP-UHFFFAOYSA-N 437.883 4.936 0 40 IJAB Cc1cccc(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 30859385 CRZWTCJUSYHUMC-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB COc1cc(CNC(=O)C2(c3cccc(C(F)(F)F)c3)CCCC2)cc(OC)c1OC 32847960 LHOGTGCKRMIYIM-UHFFFAOYSA-N 437.458 4.859 0 40 IJAB CCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC(=O)NC3CCCC3)c2c1 32985864 VOUZFCHBTWGWHH-UHFFFAOYSA-N 436.483 4.655 0 40 IJAB COc1ccccc1NC(=O)CNC(=O)c1sc2c(OC)c(Cl)ccc2c1Cl 33684488 ODVSQKVJHSCELT-UHFFFAOYSA-N 439.320 4.594 0 40 IJAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35904243 UKFUSVVOLJNPEO-UMGGQSCQSA-N 447.512 4.816 0 40 IJAB COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(C1CCCCCCC1)CO3 57142637 KPYKUWBKOCGJAU-UHFFFAOYSA-N 433.932 4.735 0 40 IJAB CCOc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc1OC 58297981 OKWPDAFQVAXGJL-KRWDZBQOSA-N 441.915 4.817 0 40 IJAB CNc1nc2c(s1)[C@H](c1ccc(OC)c(OCc3ccccc3Cl)c1)CC(=O)N2 66091393 LJKHXPDBYBMCSL-AWEZNQCLSA-N 429.929 4.900 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)c1cccs1 72330426 AHCNFQLWXMZFPT-VGSWGCGISA-N 427.520 4.805 0 40 IJAB CCCc1ccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3ccccn3)CC2)s1 72340720 SLORFUCQBMETHG-XMMPIXPASA-N 425.573 4.639 0 40 IJAB O=C(Cc1ccncc1)N1CCC[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72358850 BDVUBIBYUDLGIX-SFHVURJKSA-N 426.442 4.506 0 40 IJAB Cc1nc(COc2ccc(/C=C/C(=O)N3C[C@H](O)C[C@H]3C3CCCCC3)cc2)cs1 89712490 BRMMAOJSBBUIRK-YLXAMFKISA-N 426.582 4.586 0 40 IJAB Cc1nc(COc2ccc(/C=C/C(=O)N3C[C@@H](O)C[C@H]3C3CCCCC3)cc2)cs1 89712493 BRMMAOJSBBUIRK-MXGPOVFRSA-N 426.582 4.586 0 40 IJAB CCCCCCOC(=O)c1ccccc1NC(=O)c1c(O)c2ccccc2n(CC)c1=O 100668443 RRQFAHTZNYMVRH-UHFFFAOYSA-N 436.508 4.716 0 40 IJAB O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCS[C@@H](c2ccccc2Cl)CC1 206997500 XDDBJJZNNJQCSR-MRXNPFEDSA-N 445.940 4.657 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220706538 UILGZHBDVQWAGU-KZULUSFZSA-N 447.359 4.555 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)c2)cc1 222550491 PWNBXBJJWBYCCY-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 222680812 URLJQDVCVOGASM-OAHLLOKOSA-N 437.367 4.659 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223241127 DRPGZWLSZIXVPZ-IBGZPJMESA-N 439.408 4.947 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 223456276 UOFKGJLYZXKBEY-OAQYLSRUSA-N 449.016 4.774 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 224979327 DDWPPXOHDRCBMA-KRWDZBQOSA-N 449.016 4.774 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1 225169023 MGLKFLAJHHRBLA-IBGZPJMESA-N 440.559 4.633 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1NC(C)=O 225234455 WMRQBSLXBQPIQW-UHFFFAOYSA-N 438.880 4.840 0 40 IJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(I)cc1 225722052 UJBQSWQZMWFHNQ-LJQANCHMSA-N 435.305 4.966 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)C2CCCCC2)cc1 226000205 NCLOVDCUIOTHDP-UHFFFAOYSA-N 443.594 4.567 0 40 IJAB CC(C)C[C@]1(O)CCN(C(=O)c2cc3cccc(F)c3[nH]2)C[C@@H]1Oc1ccc(F)cc1 257230109 GAVZUAPOPCLBKV-XUZZJYLKSA-N 428.479 4.517 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cncc(O)c4)CC3)C[C@@H]21 257246807 IVXLLPHVAWFLEG-PZJWPPBQSA-N 442.943 4.612 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N[C@H](C)c3ccc(Cl)cc3)o2)cc1 260619580 OBCVJCMNMUJNRJ-MRXNPFEDSA-N 446.956 4.553 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408543001 BSWWSMYRFCHGAG-QFIPXVFZSA-N 442.924 4.968 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccccc1C 408557974 PHOXDOCQPULFOP-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 409234992 AHPHNJSINCWRJN-UHFFFAOYSA-N 438.471 4.503 0 40 IJAB COc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OCc1ccccc1 409389366 AVYYXQFEXADXNW-OYKKKHCWSA-N 442.540 4.661 0 40 IJAB Cc1nc2cc(C(=O)N3C[C@H](c4ccccc4)[C@H]4COCC[C@@H]43)ccc2n1-c1ccccc1 557563511 MNABSXVMBAJZDF-MZKUHISZSA-N 437.543 4.979 0 40 IJAB Cc1ccccc1C(=O)N1CCC2(CCCCCc3ccccc3OCCN(C)C2=O)CC1 643564973 PYZOAIMWTSIAEQ-UHFFFAOYSA-N 448.607 4.871 0 40 IJAB CC(=O)c1ccc(Nc2ccccc2C(=O)Nc2cccc(N3C(=O)CCCC3=O)c2)cc1 1640005393 KYESEYRMQOHLHE-UHFFFAOYSA-N 441.487 4.929 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1 1775970149 DJJYBROHJAVVJE-UHFFFAOYSA-N 441.531 4.821 0 40 IJAB Cc1c(Cc2ccccc2)sc(NC(=O)COc2cccc3ccccc23)c1C(N)=O 675080 GYWVNRAEKOKVKQ-UHFFFAOYSA-N 430.529 4.917 0 40 IJAB O=S(=O)(c1ccccc1)N1CCc2cc(-c3csc(NC4CCCC4)n3)ccc21 1354371 UTRZOUHOIKOIDX-UHFFFAOYSA-N 425.579 4.916 0 40 IJAB Cc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc12 2149671 UCOIVOZAVXMWFW-DEOSSOPVSA-N 443.455 4.675 0 40 IJAB biogenic COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)C(C)C)nc3N2)cc1 2398657 AXVWZPWXGPHYEG-RBUKOAKNSA-N 425.920 4.681 0 40 IJAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 2434098 OPPOQXJVMXEJKC-FQEVSTJZSA-N 429.875 4.946 0 40 IJAB CCCCCOc1ccc(-c2nc3s/c(=C\c4c(F)cccc4Cl)c(=O)n3n2)cc1 3649060 VHEYGMRVTXQGRF-UYRXBGFRSA-N 443.931 4.727 0 40 IJAB COc1cccc(C(=O)N(CCCN(C)C)c2nc3cc(C)c(C)cc3s2)c1OC 5152699 JPPNPQSPTMUGQE-UHFFFAOYSA-N 427.570 4.529 0 40 IJAB CC(/C=C/c1ccccc1)=N\NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 8780772 UBFNUGRPHSIVMQ-TVVSFAHSSA-N 440.385 4.867 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2oc3ccccc3c2CSCc2ccccc2)no1 9127917 XIKSLOBXIGVJQA-UHFFFAOYSA-N 436.489 4.958 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)cc1)S2 9239392 TVPPDUKNPGOEPE-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 9431863 SHYRRKJDDPPDAL-QXBKKUCYSA-N 435.998 4.779 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 9451073 COXXEBHHKKGIRJ-UHFFFAOYSA-N 432.545 4.536 0 40 IJAB C[C@@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(-n2ccnc2)cc1 9467306 NCNWXFPRGIJCJZ-CJFMBICVSA-N 438.531 4.611 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2ncnc3sccc23)c1 9533262 AHDPZVVELYRLQO-UHFFFAOYSA-N 434.546 4.983 0 40 IJAB COc1ccc(-c2cc(=O)c3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3o2)cc1 9572644 VYWRSZNWRHETCL-UHFFFAOYSA-N 441.892 4.923 0 40 IJAB biogenic C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9635151 WILNQMCJTNKDAX-SNVBAGLBSA-N 445.472 4.882 0 40 IJAB COc1cccc(-c2nc(CSc3nnnn3-c3ccc(C)c(C)c3)cs2)c1OC 9793607 LDMAPJGUTDLXHV-UHFFFAOYSA-N 439.566 4.712 0 40 IJAB CCOc1c(Cl)cc(Cl)cc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1 9907713 BZRLUBQNPVBWSN-UHFFFAOYSA-N 425.312 4.539 0 40 IJAB O=C(Nc1ccc(Br)cc1-c1nc2ccccc2[nH]c1=O)c1cccs1 9909679 FPZYLWAZXLYPEE-UHFFFAOYSA-N 426.295 4.666 0 40 IJAB Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@@H]4C)c3)ccc2o1 9952449 COFRANXOKODJEI-HNNXBMFYSA-N 447.516 4.528 0 40 IJAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(C3CC3)n2C2CC2)cs1 10213504 WMMSLSALXNZNQC-UHFFFAOYSA-N 441.582 4.932 0 40 IJAB Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc5ccccc5c4)cc3C2=O)cc1 11566330 HHJYEKMKUGNCDO-UHFFFAOYSA-N 449.462 4.989 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2nc(-c3ccccc3Cl)sc2C)CC1 11866145 WMGOUPDCZFGNIJ-UHFFFAOYSA-N 427.957 4.743 0 40 IJAB c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5ccccc5C4)c23)c1 12601358 SQBSUCRCCJWSQS-UHFFFAOYSA-N 448.617 4.815 0 40 IJAB CC(C)CN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12878616 CIFGKXNDGZFFBX-CLOONOSVSA-N 435.955 4.509 0 40 IJAB biogenic Cc1c(CC(=O)Nc2ccc(CCO)cc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 12887275 URERTECZCQSJRU-UHFFFAOYSA-N 445.515 4.751 0 40 IJAB biogenic Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)Nc3cccc(C(F)(F)F)c3)cc21 13364858 MQVYURKOXMUGEN-UHFFFAOYSA-N 447.461 4.530 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc(F)cc4F)c(C)c13)CCC(C)(C)O2 13692116 KSJXYLJWTLPVFX-UHFFFAOYSA-N 443.446 4.673 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)Oc1ccccc1Cl 13870852 NOLKIHZLYJWVOC-CQSZACIVSA-N 446.960 4.831 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(OC)cc1 18132032 IGDGEDORABMYLW-JOCHJYFZSA-N 442.512 4.516 0 40 IJAB CNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2cc(C(C)C)no2)C1 19212577 RUJBUOUSRQPKSX-MHZLTWQESA-N 445.563 4.594 0 40 IJAB COc1ccc(F)cc1-c1ccccc1CC1(C(=O)NCCc2ccccn2)CCOCC1 19561803 VKZMAIFVRHIERK-UHFFFAOYSA-N 448.538 4.595 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@H]1CN(Cc2ccnc3ccccc23)CCO1 19696784 DCLYRCHPJYUISR-OAQYLSRUSA-N 431.561 4.725 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@H](c3ncccc3C(=O)NCc3ccccc3)C2)cc1C 19709308 ASJSXXGFUWXBLV-DEOSSOPVSA-N 441.575 4.577 0 40 IJAB COc1ccccc1[C@@H]1CC(=O)c2cn3nc(SCc4cccc(C)c4)nc3nc2C1 20796432 KYIULNOQDFJOJQ-KRWDZBQOSA-N 430.533 4.646 0 40 IJAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1 22276681 KLDAYMJSFOCRPU-UHFFFAOYSA-N 426.900 4.748 0 40 IJAB CC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1 25327843 HEJLZIMJAJJEAZ-UHFFFAOYSA-N 427.913 4.542 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)CC1 25899163 CANQSZCVZOQCHV-QFIPXVFZSA-N 436.602 4.836 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3cc(=O)c4cc(Cl)c(C)cc4o3)on2)cc1OC 27985473 BYJWGEWKFKJYJZ-UHFFFAOYSA-N 440.839 4.679 0 40 IJAB CCCOc1ccc(-c2nsc(NC(=O)COc3cccc(C)c3C)n2)cc1OC 28294395 CLISBYVAECFPDU-UHFFFAOYSA-N 427.526 4.637 0 40 IJAB COCCn1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc21 29424637 NJLHRSTXCZUOEC-AWEZNQCLSA-N 435.952 4.787 0 40 IJAB O=C(CN1CCC([C@H](O)c2ccccc2)CC1)N[C@@H](Cc1ccccc1)c1ccccc1 29477706 COWLSYOSDAFARZ-XTEPFMGCSA-N 428.576 4.532 0 40 IJAB COc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OC(F)F 32790739 VBWKBYFLMKMQGQ-BOPFTXTBSA-N 436.505 4.768 0 40 IJAB Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 34700902 RKQZREJLDPBMHY-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB COc1cccc([C@H](NC(=O)N[C@@H](c2ccc(Cl)cc2)C(C)C)c2nccn2C)c1 40071227 RRAYDFHLEBPKRC-RTWAWAEBSA-N 426.948 4.868 0 40 IJAB C[C@@H]1CC[C@H](C(N)=O)CN1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 40135314 WFTGMOCJRSNAQJ-WBVHZDCISA-N 429.549 4.511 0 40 IJAB O=C(CCn1ccnc1)Nc1cccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1 40158137 RHBTXVBJHSFFHV-UHFFFAOYSA-N 425.492 4.908 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1 44792617 RQBPMSVBIGCXPD-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB Cc1oc2cc(OCCN3CCN(c4ccccc4)CC3)ccc2c(=O)c1-c1ccccc1 54307032 HNHKTYATTMBBRU-UHFFFAOYSA-N 440.543 4.969 0 40 IJAB biogenic Cc1cccc([C@H](CNC(=O)C[C@H](C)c2ccc(C(F)(F)F)cc2)N2CCOCC2)c1 60034526 XBMAACXOPYQBFL-AVRDEDQJSA-N 434.502 4.697 0 40 IJAB O=C(NOCc1ccccc1)c1cc2cc(Br)cc(Br)c2o1 64486617 SLAIRGFBPJKQNH-UHFFFAOYSA-N 425.076 4.819 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@@H](c3ccc(Nc4ncccn4)cn3)C2)ccc1F 72353465 LNSUNGMPRWCOJB-HXUWFJFHSA-N 433.531 4.792 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C[C@@H]2C=CCC2)C1 72391081 ZICVBJUNMLVYRK-HRFSGMKKSA-N 434.555 4.698 0 40 IJAB CC(C)(C)c1ccc([C@@H]2CCCN2CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 84284351 HALJTWOZLXGUNG-NRFANRHFSA-N 449.016 4.817 0 40 IJAB Cc1cccc(C)c1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115043 JZFYPXAMGCNZCZ-RKAKKKFESA-N 429.362 4.592 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 220600499 OPSZWGLGVAQNSW-JXFKEZNVSA-N 434.577 4.545 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1C 222628139 AJKAOSOPULOJEU-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)c(O)c(OC)c3)N21 222658039 UASQWRPMOHMDHC-OAUYIBNBSA-N 434.359 4.538 0 40 IJAB CC(C)(Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 223167125 ADDJOCQHWBPHOW-UHFFFAOYSA-N 449.016 4.656 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1C[C@@H]1CCCO1 223301614 FLLKRGSUBZHCOZ-VLCRHTCISA-N 438.984 4.677 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 223658950 AEJVXOSPZOJHAP-HSZRJFAPSA-N 440.584 4.576 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223844069 DPVICLYTNWIHDU-IAGOWNOFSA-N 432.368 4.788 0 40 IJAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(Br)cn1 224014977 WDYAQCAHYYLBPV-UHFFFAOYSA-N 440.794 4.532 0 40 IJAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224089714 RPKWEELXFWXEIZ-SFHVURJKSA-N 433.017 4.808 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 224405998 RNHIANGKCPOLEB-HSZRJFAPSA-N 440.559 4.688 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 224627838 FMFSLDGLQXJYPN-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 224636215 DJRPLQYIXDWKKN-SFHVURJKSA-N 433.017 4.905 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 225006929 XDLPYDVRFPWWBT-UHFFFAOYSA-N 448.394 4.681 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)c1 225623333 QPGQGQYYPBPYGA-PKTZIBPZSA-N 434.565 4.601 0 40 IJAB CC(C)Oc1ccc(CN2C[C@@H](c3nccs3)[C@@]3(CCN(C4CCCC4)C3=O)C2)cc1 306123264 AITSJWHTYYFMJR-WIOPSUGQSA-N 439.625 4.691 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1C 408680564 NNCXLEBALFHQFC-LJQANCHMSA-N 438.549 4.819 0 40 IJAB Cc1ccccc1OCc1nn(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=S)o1 409167704 JKFLXUAQRNFISJ-UHFFFAOYSA-N 438.534 4.855 0 40 IJAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 409228132 UNBXFPJLCJOIFC-MFOYZWKCSA-N 434.876 4.553 0 40 IJAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CC[C@@H](c5cccc(F)c5)C4)cc3C2=O)c1 552185522 VJUCVFXLHYXZAM-HXUWFJFHSA-N 442.490 4.873 0 40 IJAB CCn1ncc2c(C(=O)N[C@@H](C)[C@@H]3OCCc4sccc43)cc(-c3ccccc3)nc21 561838038 PASDQSYINMQLSN-NYHFZMIOSA-N 432.549 4.612 0 40 IJAB CC(=O)N1CCCCCCCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)Cc2ccccc21 643553418 SUGUPVFHYFADEJ-UHFFFAOYSA-N 434.540 4.938 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3ccccc3C)Cc3ccccc31)N2C 643577526 RAMYWFYTIRUBGZ-RPBOFIJWSA-N 447.623 4.566 0 40 IJAB CC[C@H](Cc1ccc(F)cc1)NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1 1660258196 GZICWWLGIWMRKX-ITAUSPCMSA-N 432.967 4.896 0 40 IJAB CCOc1ccccc1-c1cc(C(=O)N2C[C@H]3[C@@H](Oc4cccc(F)c4)CC[C@H]3C2)n[nH]1 2037846825 YRFVATPSWPYTAD-GANZUKCXSA-N 435.499 4.544 0 40 IJAB COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1cccc(C)c1C 641276 RPMIVBLCIZUEHD-HSZRJFAPSA-N 431.561 4.897 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1OC 832545 KKWIKTNDRYIYPQ-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc3c(C)cc4c(C)cc(C)cc4n23)cc1 877221 WHCWLIWQMGFTQH-UHFFFAOYSA-N 447.564 4.887 0 40 IJAB Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C 927128 DXLMIHAPJPOJDY-UHFFFAOYSA-N 448.596 4.510 0 40 IJAB Cc1ccc2cc(CN(Cc3cccnc3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1C 931870 SVFWHWWHENITPB-UHFFFAOYSA-N 434.609 4.749 0 40 IJAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1C 933461 HGVQMHXLYSZVGE-UHFFFAOYSA-N 438.480 4.655 0 40 IJAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4)C(=S)N23)cc1 986060 KKOZURZYSBTTFE-VWNXMTODSA-N 439.540 4.824 0 40 IJAB biogenic CC[C@@H](C)NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 997733 YKHKTLCRVOYABB-SNVBAGLBSA-N 441.251 4.706 0 40 IJAB COC(=O)c1ccc(Nc2nc3ccccc3nc2Nc2ccc(C(=O)OC)cc2)cc1 1088488 FIZANQCNMJZNFL-UHFFFAOYSA-N 428.448 4.690 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1 1357933 GAHOACXEAUTGMR-UHFFFAOYSA-N 426.567 4.568 0 40 IJAB O=S(=O)(O)CCC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(-c3ccccc3)cc21 1994466 JNVLGWGAWCKESX-UHFFFAOYSA-O 435.525 4.748 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccccc2)cc1 2451542 SUPDYSJRYVCHQP-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 3309377 ZZHAHHGTKMJWFK-UHFFFAOYSA-N 431.707 4.611 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3549521 PHRKMHCHBVMJPZ-UHFFFAOYSA-N 434.867 4.642 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2C(=O)N(Cc3ccccc3)[C@]3(C)C[C@H]2c2ccccc2O3)cc1 3641032 JKISLDIHZYPIGE-LLGBQNBKSA-N 426.516 4.875 0 40 IJAB O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc4ccccc4c3)c(=O)n1C2 4237084 PKOJNFGFXZBQNC-LAUBAEHRSA-N 426.541 4.990 0 40 IJAB biogenic,in-vitro COc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)C(C)C 5944569 DKXRJEQRNXKGLR-UHFFFAOYSA-N 440.352 4.723 0 40 IJAB CCOC(=O)C(Sc1nc(-c2ccccc2)nc2ccc(Cl)cc12)C(=O)OCC 6544845 UXYBGGIESOJGTO-UHFFFAOYSA-N 430.913 4.537 0 40 IJAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1 8851022 FERWXLQPGUXYHM-UHFFFAOYSA-N 447.969 4.717 0 40 IJAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2F)cc1 9238165 GICYIEITCMBFEN-RTWAWAEBSA-N 445.523 4.790 0 40 IJAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 9259547 DDOWDCVRCUIZQN-VIZOYTHASA-N 441.698 4.757 0 40 IJAB Cc1c(CC(=O)N(C)CCc2ccccn2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 9422183 BIZMJQMHHJUMMQ-UHFFFAOYSA-N 444.531 4.673 0 40 IJAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1 9906680 AYMGLZXXVOSLTN-INIZCTEOSA-N 445.548 4.725 0 40 IJAB Cc1nc(Nc2nc(CSc3nc4ccccc4o3)cc(=O)[nH]2)nc2c(C)cccc12 9938969 UHYKCIRDRPYCOK-UHFFFAOYSA-N 430.493 4.507 0 40 IJAB Cc1ccc(SCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 10371026 ATVCVCNSHAXSSV-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 11115402 JSWMMWJSAPKOKU-PMACEKPBSA-N 431.920 4.995 0 40 IJAB COc1ccc(-n2c(SCc3ccccc3Cl)nc3c(c2=O)SCC3)cc1OC 12140702 PKMRGYMKZVKOLW-UHFFFAOYSA-N 446.981 4.844 0 40 IJAB COc1ccc(CCNC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1 12312052 ZIANRDGRGNYZPX-UHFFFAOYSA-N 445.588 4.739 0 40 IJAB COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](c3ccccc3)C2)cc1 12560733 KSIQGKYRECRGNC-QFIPXVFZSA-N 446.503 4.713 0 40 IJAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21 12562312 IIWMMWIXNWTAQR-LLVKDONJSA-N 425.838 4.707 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cc(C)ccc2C)cc1 12637074 PQPGYWKQVRXBLK-QHCPKHFHSA-N 448.592 4.910 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1C 12788107 CNKLKUJRWYYOEK-KRWDZBQOSA-N 433.508 4.504 0 40 IJAB O=C(c1ccccc1I)N1CCC[C@@H](c2nc3ccccc3s2)C1 12939617 KINNEYJRSIJEOA-CYBMUJFWSA-N 448.329 4.921 0 40 IJAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 14228035 DFBADUAVWAYBBH-KRWDZBQOSA-N 430.504 4.567 0 40 IJAB C[C@H]1CCCC[C@@H]1NC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 15796833 LAEQCPCQGSLNOC-YOEHRIQHSA-N 427.595 4.580 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 15960929 HVABNPITJLLQOR-UHFFFAOYSA-N 434.989 4.892 0 40 IJAB CC(=O)N(C)C1CCC2(CC1)CN(C(=O)c1cc3cc(C)ccc3o1)Cc1ccccc1O2 19221357 PFPZMOXNASHDLV-UHFFFAOYSA-N 446.547 4.936 0 40 IJAB O[C@H](c1cccnc1)c1ccccc1N1CCN(Cc2ccccc2C(F)(F)F)CC1 19349177 HNFQMJQWTWWAJL-HSZRJFAPSA-N 427.470 4.504 0 40 IJAB CCc1ccccc1Nc1cc(-c2cccnc2)nc([C@H]2CCCN(C(=O)C3CC3)C2)n1 19523078 JSTHWMQPJIRUPL-NRFANRHFSA-N 427.552 4.961 0 40 IJAB Cc1sc2nc(C(C)C)n([C@@H]3CCCN(C(=O)c4ccccc4F)C3)c(=O)c2c1C 19561142 HIFKYWROWXMCNR-MRXNPFEDSA-N 427.545 4.815 0 40 IJAB CSc1nc2ccc(NC(=O)Cc3csc(NC(=O)c4cccs4)n3)cc2s1 19597644 MCCCPWAXYAVERS-UHFFFAOYSA-N 446.604 4.970 0 40 IJAB Cn1cc(CN2CCC[C@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c2cc(F)ccc21 19689289 KXLFUVBSTWAQJE-NRFANRHFSA-N 442.538 4.858 0 40 IJAB C[C@H](NC(=O)NC1CCCCC1)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22796616 ZVJFLTLRDFVZJN-GBXCKJPGSA-N 440.657 4.627 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc(-c3ccccc3)sc2c1=O 23127050 VUXQQAZILQPTCC-UHFFFAOYSA-N 425.510 4.532 0 40 IJAB COCc1cccc(NC(=O)c2nn(-c3ccccc3)cc2-c2ccc(OC)c(OC)c2)c1 25335695 QKKJXWYENKHGDU-UHFFFAOYSA-N 443.503 4.955 0 40 IJAB COc1cccc(CN(C)C(=O)c2ccc(OCc3cn4cc(C)ccc4n3)cc2)c1OC 27482801 LRXMMCGVEJRKFZ-UHFFFAOYSA-N 445.519 4.511 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2cccc(Cl)c2C)cc1 30873252 LAHAJBGCDVQCFU-UHFFFAOYSA-N 434.989 4.553 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2cccs2)cc1 32204064 ZPPPLSOXLAUJJU-UHFFFAOYSA-N 431.311 4.780 0 40 IJAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(C(=O)N2CCCCC2)CC1 32988085 IEVDTVIBCOJCMG-FNORWQNLSA-N 428.882 4.623 0 40 IJAB O=c1ccn(-c2ccc(Cl)cc2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 33300479 VAWGVFVSALDDCF-UHFFFAOYSA-N 434.761 4.502 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccncc2)c1 35311973 VEGMYACYTNIQCS-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc(-c2csc(-c3cc(NC(=O)/C=C/c4ccccc4)n(C)n3)n2)cc1OC 35683123 DAIZPLJYPJBXAU-FMIVXFBMSA-N 446.532 4.880 0 40 IJAB Cc1cccc(-c2csc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)c1 35897971 VLTWGNINTMPOKA-NEPXVJNWSA-N 439.533 4.750 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc21 38677899 KFAXENLPOLJLDJ-UHFFFAOYSA-N 448.519 4.843 0 40 IJAB O=C(CSCc1ccc(Br)cc1)NCc1ccc(CN2CCCCC2)cc1 44873442 OTJMIPUPDRBVRP-UHFFFAOYSA-N 447.442 4.985 0 40 IJAB Cc1ccc(OCCN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1 54074896 OTDFMBXTCGGDJF-UHFFFAOYSA-N 436.606 4.929 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)cc1C 57428519 PWMWFKGYKIJVDQ-UHFFFAOYSA-N 435.574 4.819 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccccc1Cl 57487498 RVJKCADSZBLYHS-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB CC(=O)c1ccc(N2CCN([C@H](C(=O)Nc3ccc(C)cc3)c3ccccc3)CC2)cc1 58161326 WVIAUNMSQOLMKU-SANMLTNESA-N 427.548 4.700 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(Oc4cccc(F)c4)nc3)no2)c1 60323156 WTDJVPJDBFBIKN-UHFFFAOYSA-N 449.438 4.615 0 40 IJAB COc1ccc2c(c1)N[C@@]1(COC3(CCN(Cc4sccc4C)CC3)C1)c1cccn1-2 72327211 RPAFLYQQUNFSOX-VWLOTQADSA-N 435.593 4.932 0 40 IJAB C[C@@]1(O)CC(=O)[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1 100638845 JTNXADANTWLGDK-ZOJNDGCKSA-N 430.475 4.631 0 40 IJAB CCOc1ccc(CC(=O)NC[C@H]2CC[C@H](c3ncncc3-c3ccncc3)CC2)cc1 100738791 SPDPEYPJZDCBSY-GRGXKFILSA-N 430.552 4.570 0 40 IJAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CCC[C@H]1C 102325425 FEZCXRDDVKUDOY-UWVAXJGDSA-N 437.565 4.699 0 40 IJAB CSc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 138139278 RJEZQICXYAHOII-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)c3ccccn3)n2)cc1 199432342 GFEYPHMEDBMABJ-UHFFFAOYSA-N 440.551 4.711 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220532906 NDLLZFHYOCWBKA-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 222618770 SZQPCKWSZWLWMX-CVDCTZTESA-N 444.616 4.824 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)cc2)cc1 223177039 UOIVLQTUUBOSQR-IBGZPJMESA-N 448.588 4.800 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3ccccc3F)c2)cc1 224341575 ZZYBKJHKXLHDMX-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 225213146 KRFMLODKNZVSLL-RBUKOAKNSA-N 430.589 4.948 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CN(Cc3cccnc3)CCO2)n1 257288148 PTBKVNBLESSWOS-HSZRJFAPSA-N 427.470 4.968 0 40 IJAB O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@H](Cc2ccc3cc[nH]c3n2)C1 257308114 TVLVTUKFWCBIRT-LJQANCHMSA-N 426.520 4.638 0 40 IJAB O=C(c1cc(Br)cs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 390826190 FBBPACUZUMHXIT-UHFFFAOYSA-N 445.386 4.854 0 40 IJAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1 408560217 FBIXFGUXPWUMKG-UHFFFAOYSA-N 432.549 4.781 0 40 IJAB CCOc1cc(C(=S)NCc2ccc3c(c2)OCO3)ccc1OCc1ccc(F)cc1 408578531 YLVXZTNLWWKJLL-UHFFFAOYSA-N 439.508 4.997 0 40 IJAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408686273 RHDIFYROKFBQOQ-HKUYNNGSSA-N 443.330 4.892 0 40 IJAB CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1ccc2ccccc2c1 409006979 MHEHOZRLEQKDOK-STZFKDTASA-N 432.545 4.895 0 40 IJAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3ccccc23)C1=O 409130329 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SAZWKTZYGICCIA-OALUTQOASA-N 429.303 4.502 0 40 IJAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2CC)c1 197884045 JKHDGTWFVAMUGN-UHFFFAOYSA-N 438.553 4.571 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220437088 QILQTWPAFYDPRQ-HUUCEWRRSA-N 443.396 4.642 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1C 223269991 OFUSCNAORHWMSZ-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223455206 PTSPCZXWZLSIGX-LAUBAEHRSA-N 437.005 4.687 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224515628 IJLGRQWSXIKASC-KRWDZBQOSA-N 435.395 4.768 0 40 IJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 224576919 WJHUUPQFEVIQLN-QFIPXVFZSA-N 438.549 4.900 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 224741412 HQYGZHXNQMQMJH-INIZCTEOSA-N 437.367 4.624 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224973800 VNCYJCBONGHUDM-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 225192318 LQTCDJONJGIAGQ-LJQANCHMSA-N 430.589 4.783 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225205679 DELISPHJXZGADN-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 225214397 YRWPFAYKWCIYLF-JOCHJYFZSA-N 430.976 4.669 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 225642374 BRUOJRDDSHSQLT-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccc4sncc4c3)ccc2N1S(=O)(=O)c1ccccc1 225849596 LCCSTITWXRBEQW-OAHLLOKOSA-N 449.557 4.689 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 225872323 ZONBMNXDSPCZKY-UHFFFAOYSA-N 436.577 4.851 0 40 IJAB O=C(O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(I)c1 226334316 NRYYHJZIEJUIOO-QHHAFSJGSA-N 432.616 4.761 0 40 IJAB Cc1ccc(CC(=O)N2CCO[C@H](c3cccc(Nc4nc(C)c(C)s4)n3)C2)cc1C 257232989 GNFMZBKHLXDDLY-NRFANRHFSA-N 436.581 4.658 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCCC1 408626715 WBLFJMKNDHNHFT-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB Cc1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1C 408628336 XCBBUKSMFLYPRB-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1 409151587 HXGGSYQCEDIAQC-CTFRJJSNSA-N 440.521 4.548 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(Cl)cc1Cl 409408342 BXVRCANQQNMWQT-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4ccc5c(c4)CCO5)c3)CC2)CC1 536794723 DUILQQFVIVCSGH-UHFFFAOYSA-N 447.579 4.791 0 40 IJAB Cc1ccc(C)c(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)c1 585265990 XGGQWRPLVFYYPF-UHFFFAOYSA-N 431.536 4.830 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1Br 683072 ABZGOOPOZGPGMM-UHFFFAOYSA-N 427.092 4.641 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2c1 927356 AXYISFDFHNJFBD-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)N1Cc1ccc(Br)cc1 938202 MXSKOPOJCZHTFG-UHFFFAOYSA-N 426.097 4.534 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CC)cc1 976928 CSJZCUGCEMAJST-UHFFFAOYSA-N 445.976 4.693 0 40 IJAB CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 2319603 XLQUTXAXXDCQCU-LOSJGSFVSA-N 440.543 4.942 0 40 IJAB C/C=C/C=C/C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/C=C/C)cc2)cc1 3022588 VRDSSXUEAUMRSW-MIIZMDLZSA-N 436.533 4.661 0 40 IJAB Cc1ccc(CN(C)Cn2nc(-c3c[nH]c4ccccc34)n(C[C@@H]3CCCO3)c2=S)o1 3397099 FQPVSDWGAIZWPP-KRWDZBQOSA-N 437.569 4.732 0 40 IJAB COc1ccc(-c2onc(C(=O)c3ccc(C)cc3)c2S(=O)(=O)c2ccccc2)cc1 3848854 RCTNAJPJXWRHFQ-UHFFFAOYSA-N 433.485 4.722 0 40 IJAB biogenic COc1ccc(CN(C)C(=O)CCCOc2ccc(C(C)(C)C)cc2)c(OC)c1OC 6906440 BGLAMELOVAWXHG-UHFFFAOYSA-N 429.557 4.828 0 40 IJAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccccc2)cc1 8606553 UVGLSPQSYDRUON-RUZDIDTESA-N 425.488 4.579 0 40 IJAB aggregator CCc1cc2c(=O)n([C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cnc2s1 8717818 YMAVWSKGRNATDK-SECBINFHSA-N 429.851 4.892 0 40 IJAB Cc1cc2oc(=O)c(CC(=O)NC[C@@H]3CCCO3)c(C)c2c2occ(-c3ccccc3)c12 8791356 NVSPQMTUSNDPJB-SFHVURJKSA-N 431.488 4.661 0 40 IJAB biogenic COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2C)cc1 9250068 JBPISHXDRQNRAQ-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB O=C(COc1ccc(NC(=O)c2ccco2)cc1)NC(c1ccccc1)c1ccccc1 9364654 ZXRXKFBPGQFICZ-UHFFFAOYSA-N 426.472 4.817 0 40 IJAB Cc1csc(SCC(=O)Nc2cccc(-c3nc4sc(C)c(C)c4c(=O)[nH]3)c2)n1 9376205 KCNNGBOCCPQAFU-UHFFFAOYSA-N 442.591 4.764 0 40 IJAB Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccccc4C(F)(F)F)nn23)cc1 9415092 RBLNQYBUVUSHJL-UHFFFAOYSA-N 443.454 4.849 0 40 IJAB CCOc1ccccc1-c1cc(NC(=O)COCc2cc(-c3cccs3)on2)on1 9436437 WQZBNBYEWQWAIE-UHFFFAOYSA-N 425.466 4.612 0 40 IJAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(-c2ccc(Cl)cc2)o1 9471051 KTKCYPNALPXREU-UHFFFAOYSA-N 439.943 4.507 0 40 IJAB Cc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(Cc3ccc(F)cc3)C2=O)c1 9934135 ODDMBFUFZPYDGI-QFIPXVFZSA-N 431.467 4.500 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10327563 ZOUPBJANTFHAOF-UHFFFAOYSA-N 446.450 4.709 0 40 IJAB COc1cccc(-c2nc(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cs2)c1 12322084 HQIRNMFWTJWGGE-UHFFFAOYSA-N 442.968 4.525 0 40 IJAB COc1cccc(C(=O)Nc2c(S(=O)(=O)c3ccc(F)cc3)c(C)c(C)n2C(C)C)c1 12408592 WOGUVTMFGVOZQJ-UHFFFAOYSA-N 444.528 4.919 0 40 IJAB C[C@H]1CN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)C[C@H](C)O1 12419686 SMPBLAKGUHEPHH-STQMWFEESA-N 438.958 4.503 0 40 IJAB O=c1c(-c2ccccc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(C[C@@H]1CCCO1)C3 12442619 YMOIUWRJOBGOHJ-HNNXBMFYSA-N 431.410 4.810 0 40 IJAB biogenic CSc1ncc(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)n1-c1ccc(F)cc1 12534978 OYHOMKRGZMRCRR-UHFFFAOYSA-N 444.919 4.766 0 40 IJAB COc1ccc([C@@H](NC(=O)c2cc3c(s2)-c2ccccc2CC3)c2nccn2C)cc1 12573371 QJTIFBWHRMYYJI-JOCHJYFZSA-N 429.545 4.775 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccccc3)[C@H]2c2ccccc2OC)cc1 13119974 ANNBJBDAUUOBHP-RCZVLFRGSA-N 430.504 4.827 0 40 IJAB Cc1c(CCC(=O)NC[C@@H](O)c2ccccc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 13574889 YPWVVBAZBLAFGC-JOCHJYFZSA-N 447.531 4.928 0 40 IJAB COc1ccccc1OCCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21 13828255 FFFANTMLBQMYJQ-UHFFFAOYSA-N 435.568 4.753 0 40 IJAB CO[C@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 13940349 FBJXANMTGLUQFC-DENIHFKCSA-N 446.425 4.534 0 40 IJAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1nnc(Cc2ccccc2)s1 14246889 CGOTWMARCGXJHY-UHFFFAOYSA-N 442.548 4.513 0 40 IJAB C[C@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 14411554 MKHLZLMQFAQWNV-OALUTQOASA-N 438.549 4.511 0 40 IJAB COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccsc4)C[C@H]23)c1 19566392 LIMKYNJNOIBPLY-UBFVSLLYSA-N 432.589 4.887 0 40 IJAB O=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1cc(-c2ccc(OC(F)F)cc2)[nH]n1 19639269 FNJLGYVLVMWDSB-UHFFFAOYSA-N 443.841 4.829 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N[C@H]3CCC[C@H](C)[C@@H]3C)cc2)cc1 19646515 YAJYPWFLDBNJMO-QYWGDWMGSA-N 447.626 4.607 0 40 IJAB COc1cccc2c(C)c(C(=O)N3CCO[C@H](c4ccc(-c5ccccc5F)cn4)C3)[nH]c12 19692453 IHEASVSXEVLPKK-QHCPKHFHSA-N 445.494 4.900 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(=O)N(C)C)CCN(C(=O)c4ccccn4)CC3)cc2)c1 19700520 WVWGTFIGVIOIII-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2oc3ccccc3c2C)nc2c1CC(=O)N2CC1CC1 19739753 IHQZQTNPYCRHJR-HXUWFJFHSA-N 444.535 4.506 0 40 IJAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCCCCC3)c2c1 20381748 MTBNDTHRIWYFKY-UHFFFAOYSA-N 440.565 4.855 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCCCC2)cc1 21805290 XQBKYEQGTSMJLO-JOCHJYFZSA-N 439.943 4.961 0 40 IJAB O=C(C[C@H](C(=O)O)N1CCN(Cc2ccccc2)CC1)c1ccc(C2CCCCC2)cc1 22916581 UDFFFKINGMRYOI-RUZDIDTESA-N 434.580 4.578 0 40 IJAB CSc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1 23144923 RWDCYUACLMQAGZ-UHFFFAOYSA-N 426.542 4.630 0 40 IJAB CN(C(=O)CSc1ncnc2sccc12)[C@@]1(c2ccccc2Cl)CCCCC1=O 24971729 BZDZYJQPLIPXLC-OAQYLSRUSA-N 445.997 4.934 0 40 IJAB COC(=O)c1ccoc1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 24990061 HDHAIRVSSJEQGG-UHFFFAOYSA-N 426.885 4.655 0 40 IJAB CC(C)(C)C1CCC(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 26780689 HSZPUMZIPKYLJG-QUENFVSXSA-N 442.566 4.810 0 40 IJAB Cc1nn(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)c(C)c1Br 27970191 WNKLZNOESAQRHV-UHFFFAOYSA-N 432.749 4.894 0 40 IJAB CC1CCN(Cc2csc(NC(=O)COc3ccc(Oc4ccccn4)cc3)n2)CC1 30583004 IKVLUAVVMQFMNC-UHFFFAOYSA-N 438.553 4.580 0 40 IJAB O=C(Nc1ccc(F)cc1)c1nnc(CSc2ncc(-c3ccc(F)cc3)[nH]2)s1 30698648 RITIWLKAZQAVJW-UHFFFAOYSA-N 429.477 4.751 0 40 IJAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCC(O)CC4)C=C3C)o2)cc1 30883227 LAHUNLSQGHLDDJ-HFMPRLQTSA-N 439.600 4.599 0 40 IJAB biogenic,in-vitro Cc1c(C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)cnn1-c1cccc(C(F)(F)F)c1 31270574 GVTRHDPDCBNIGJ-QFIPXVFZSA-N 443.469 4.785 0 40 IJAB COc1cc2c(cc1OC)C(=O)[C@@H](Sc1nnc(-c3ccccc3)n1-c1ccccc1)C2 32095894 GPSMWYOBDRREOM-QFIPXVFZSA-N 443.528 4.851 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 35374664 ZMNBCJXBGZZQOX-QTZVNIFKSA-N 444.531 4.645 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCc4sccc4[C@@H]3C)[C@H](c3ccco3)C2)cc1 36450919 XINSPSHBJVEYQQ-KKSFZXQISA-N 435.549 4.647 0 40 IJAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(C)cc4Cl)cnc23)cc1 38487081 NWFYJQPORKLEDD-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)c3ccc(-n4cc[nH]c4=S)cc3)n2)C1 40119821 FBPCUFCEIKTLFQ-GJZGRUSLSA-N 427.599 4.722 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)CC)sc3c2)cc1 57315675 PSAPBJJKLZUGRS-UHFFFAOYSA-N 442.566 4.560 0 40 IJAB COc1cc(CN2C[C@@H](c3cc(C(F)F)[nH]n3)[C@H](c3ccccc3)C2)cc(OC)c1OC 57773945 QVPNYPHHOFNTAL-ZWKOTPCHSA-N 443.494 4.756 0 40 IJAB Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(Sc3nncn3C)n2)c(C)c1 59431839 AMDJWFCJIKEBJG-UHFFFAOYSA-N 432.557 4.872 0 40 IJAB CC(C)CNC(=O)c1ccc(NC(=O)N2CCC[C@@H]2C[C@H](O)c2ccccc2)cc1Cl 72309867 UNBJLCGNFYZGSO-KNQAVFIVSA-N 443.975 4.846 0 40 IJAB Cc1cnc(Nc2cccc([C@H]3CCCN3S(=O)(=O)c3ccc(C)c(F)c3)n2)s1 72375323 FSIQGZOOPKNIHV-GOSISDBHSA-N 432.546 4.563 0 40 IJAB O=C(c1cccnc1)N1Cc2ccccc2O[C@]2(CCCN(Cc3ccccc3)CC2)C1 72394480 ZCNWGBZEOZKQMJ-MHZLTWQESA-N 427.548 4.541 0 40 IJAB COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CSc2cc(C)ccc2C)cc(=O)c1O 85879000 UHJHLJMNANDWCS-IBGZPJMESA-N 440.517 4.655 0 40 IJAB biogenic O=C(Cc1coc(-c2cccs2)n1)NC1(c2noc([C@H]3CCCO3)n2)CCCCCC1 89800065 LAQIWPHUGGNRJN-MRXNPFEDSA-N 442.541 4.546 0 40 IJAB Cc1ccc(C)c(OCCc2nnc(NC(=O)c3ccccc3Br)s2)c1 95116422 CAMLFEWHPUMSOJ-UHFFFAOYSA-N 432.343 4.791 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3ccncc3)CC2)on1 100743878 OZXJRIAHDJSGHM-HDICACEKSA-N 433.556 4.836 0 40 IJAB O=C1[C@H]2[C@@H](c3cccs3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12 102733251 QJAIQSRXULGGAZ-YTFSRNRJSA-N 426.497 4.952 0 40 IJAB CC(C)Oc1cccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220435108 CMVVQZHOKMDGLR-CYBMUJFWSA-N 445.368 4.574 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)o1 222940414 FAIXMMKVUKVYJF-FGZHOGPDSA-N 435.549 4.977 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 223054230 PYZZGJABWVLNCD-KRWDZBQOSA-N 430.976 4.613 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223148580 FTJWDYAZHNQIHU-FQEVSTJZSA-N 430.976 4.570 0 40 IJAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 223631726 PZZJJRAPTIZMOF-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB CSc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2ccc(C)cc2)cc1 223730671 BBBNFEUFFDWBES-UHFFFAOYSA-N 444.622 4.529 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)C)[C@@H](C)C(=O)NC1CCCC1 223789498 MMMQXPMBIVLJOD-NRFANRHFSA-N 436.596 4.973 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224544743 POSHOZQCHRHBEE-DEOSSOPVSA-N 438.612 4.943 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 225214533 WRRBIMOUDKIFLI-QFIPXVFZSA-N 430.976 4.833 0 40 IJAB COc1ccc(NC(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1Cl 225804497 UQZDRAIDBMYLRA-UHFFFAOYSA-N 425.794 4.989 0 40 IJAB COc1ccc(C2(C(=O)Nc3ccc(OCC(C)C)c4ncccc34)CCOCC2)cc1 225878362 XBOPHZXEFUTWJG-UHFFFAOYSA-N 434.536 4.965 0 40 IJAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)COc4ccccc4Cl)C3)o2)cc1 257257493 KPVYSHFDHVHFQR-SFHVURJKSA-N 440.927 4.712 0 40 IJAB CCOC(=O)c1cc(NC(=S)NCCCN2c3ccccc3C[C@H]2C)ccc1Cl 260735495 JFZVJKUJUOGHAO-OAHLLOKOSA-N 431.989 4.644 0 40 IJAB Cc1ccc(S(=O)(=O)NCCC(C)C)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408626213 UZFVARCADNKRIP-UHFFFAOYSA-N 428.476 4.591 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccccc1 408667246 SDUDRUFTGAEPHK-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 408694111 BRBPDKDGAWNYBX-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 408907795 SCWYLJCFWICOCT-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB COc1cc2c(cc1/C=C1\SC(=O)N(Cc3ccc(Cl)cc3Cl)C1=O)OCO2 409057665 QFWAYQGCDJZUCE-ZWSORDCHSA-N 438.288 4.967 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 409222802 XNOLPROHVFKEIE-GOSISDBHSA-N 434.989 4.722 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCO[C@@]4(CCc5ccccc54)C3)c3c(C)noc3n2)cc1 512239184 MKSBKUKRTTYHCU-MHZLTWQESA-N 439.515 4.821 0 40 IJAB CSCCc1ccc(NC(=O)N[C@@H]2CCN(c3ccccc3Br)C2)cc1 609554538 WSYZPSSNLIVTHY-QGZVFWFLSA-N 434.403 4.755 0 40 IJAB O=C(c1cccnc1)N1CCCCCCCNCc2cc(NCc3cccnc3)ccc21 643574525 ZAENDENLCVHWMK-UHFFFAOYSA-N 429.568 4.789 0 40 IJAB CCOC(=O)c1cccc(NC(=O)c2cccc(NCc3cnc4onc(C)c4c3)c2)c1 1264017533 NIJOQJQLVJLAGF-UHFFFAOYSA-N 430.464 4.572 0 40 IJAB Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)c1cnn(Cc2ccccc2)c1N 1540827003 PBRGRRQEZTUUPY-UHFFFAOYSA-N 440.507 4.718 0 40 IJAB CCN1C(=O)C[C@@H](C(=O)N2CC(Cc3ccccc3C(F)(F)F)C2)[C@H]1c1cccc(C)c1 1630888392 XGKLLBOZRHBLMJ-NFBKMPQASA-N 444.497 4.624 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 862956 ORBWKCAHYLXCJY-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB CCOc1ccc2ccccc2c1[C@H]1NC(=O)N(Cc2ccccc2)C(C)=C1C(=O)OC 1467243 QVUAHWQDRTYRHZ-DEOSSOPVSA-N 430.504 4.952 0 40 IJAB CCC(CC)COC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2220891 YNIVNIPSFRYEMU-UHFFFAOYSA-N 446.507 4.537 0 40 IJAB Cc1ccc(Cl)cc1-n1ncc2c1ncn1nc(-c3cc4ccccc4cc3O)nc21 2327822 IZRJAAGAKADBQE-UHFFFAOYSA-N 426.867 4.951 0 40 IJAB COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 2403143 IQNIAQUFPIRCMY-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc3nc4ccccc4nc3n2CCc2ccccc2)cc1 2428738 SNJZJAFGTKFQKP-UHFFFAOYSA-N 442.544 4.936 0 40 IJAB Cc1ccccc1NC(=O)[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(C)C 3146521 CJCPXUWNZFHFKH-HSZRJFAPSA-N 429.520 4.640 0 40 IJAB CC(C)c1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CCCC2)cc1 4965157 CUGSNQGUTQUZIX-HXUWFJFHSA-N 428.602 4.702 0 40 IJAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c1 8707596 JEUIFPJYTNNRSH-IBGZPJMESA-N 431.565 4.644 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccc(-c2nc3ncccc3o2)cc1 9060748 KRUIMSQFHSBQLA-UHFFFAOYSA-N 428.275 4.892 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 9062639 FXXBTRIIILNJKH-UHFFFAOYSA-N 427.976 4.721 0 40 IJAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1 9255646 WSBDLWVQVFMALL-INIZCTEOSA-N 432.549 4.920 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1nnc(C2CC2)s1)NC1CCCCCCC1 9387671 RRMMSNWJAPFHPJ-UHFFFAOYSA-N 444.626 4.989 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccccc1N1CCCC1 9516119 ITTVPORHOICIEF-UHFFFAOYSA-N 425.583 4.673 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(F)c(F)c1F 9632006 KIQMYXYRJYMXGT-UHFFFAOYSA-N 430.411 4.675 0 40 IJAB CCc1ccc(Nc2nnc(SCC(=O)Nc3ccnn3C3CCCC3)s2)cc1 9672490 NCDNPOLOQWFOLK-UHFFFAOYSA-N 428.587 4.887 0 40 IJAB C[C@H]1Cc2cc(C(=O)NC3CCCCCCC3)ccc2N1S(=O)(=O)c1ccccc1 10326329 LCARBKORJRWSDE-SFHVURJKSA-N 426.582 4.669 0 40 IJAB C[C@@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1nnc(-c2cccs2)o1 10886552 MITYAHRHGFRKGI-CYBMUJFWSA-N 438.484 4.920 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 12575819 LOJAIJUUGFOBLH-RUZDIDTESA-N 428.511 4.882 0 40 IJAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NC[C@H](C)c1ccccc1 12768389 YZJQCSBHEOAROB-UONOGXRCSA-N 446.370 4.900 0 40 IJAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCC[C@@H](c2nc3ccccc3s2)C1 13128096 CJQZWKAXSGXSLA-MRXNPFEDSA-N 436.512 4.824 0 40 IJAB COc1ccc(CN(Cc2coc3ccc(Cl)cc3c2=O)C[C@H]2CCCO2)c(OC)c1 13994100 OVFYFMXZMMYPAD-HXUWFJFHSA-N 443.927 4.645 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 14153848 IWGBUNNKKAUETB-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(Br)c1O 15979907 QXHLKBXBGSTXSU-XYOKQWHBSA-N 426.266 4.897 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948569 UMXPJTVCJPEIAM-UHFFFAOYSA-N 447.516 4.589 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc5ccccc5s4)C3)cc2n1 19117047 HMKOZFCCUSLOAY-CQSZACIVSA-N 430.455 4.901 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1C 22279942 LLUSNAHHTVVUJO-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccc(C(F)(F)F)cc21 23475865 VBCBJPODTVZCST-UHFFFAOYSA-N 437.443 4.925 0 40 IJAB CCOC(=O)N1CCC(NC(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)CC1 24472350 UGEAKGZCCPVVFT-UHFFFAOYSA-N 449.551 4.513 0 40 IJAB CSc1ncccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 24480049 UTADZKTYXOUZIG-OAQYLSRUSA-N 430.577 4.913 0 40 IJAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccco1)Nc1ccc(Cl)c(Cl)c1 27020337 GWUCOYGFMHFCLQ-KRWDZBQOSA-N 444.274 4.583 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)CC1 32744996 OXHRDFJNGGAUPT-UHFFFAOYSA-N 448.544 4.677 0 40 IJAB C[C@@H]1CCN(C(=O)CSc2nnc(COc3ccc(F)cc3)o2)c2ccccc2S1 32943385 UWYPEDQSERFZLY-CQSZACIVSA-N 445.541 4.797 0 40 IJAB CCc1ccc(-c2noc(-c3cn(C)c4cc(N5CCCCC5)c(F)cc4c3=O)n2)cc1 33255940 KLRXUNSOIQNFQO-UHFFFAOYSA-N 432.499 4.947 0 40 IJAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 35270972 YJJVNEJBQJOTJH-SQJMNOBHSA-N 443.547 4.726 0 40 IJAB CCSc1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 38755219 ITOKEOPNHOXMAF-UHFFFAOYSA-N 441.018 4.945 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccsc2)CC1 40110498 PDAUXKPTZDAQIF-IBGZPJMESA-N 432.973 4.626 0 40 IJAB CCc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccccc4F)s3)C2)s1 42380397 NBEHWZDLWNIWDU-CYBMUJFWSA-N 437.587 4.536 0 40 IJAB CC(=O)c1ccc(N2CCN(Cn3nc(C)nc3-c3ccc4ccccc4c3)CC2)c(F)c1 58438206 IAZAZUSPWMMWOK-UHFFFAOYSA-N 443.526 4.528 0 40 IJAB O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(Cl)cc1C(F)(F)F 64948919 NXGZRDYMNGTMGC-UHFFFAOYSA-N 437.834 4.681 0 40 IJAB O=C(c1cnc2ccc(F)cc2c1N1CCN(c2ccc(Cl)cc2)CC1)N1CCCC1 67288001 VJLJRKMIZJTCTA-UHFFFAOYSA-N 438.934 4.590 0 40 IJAB Cc1cc(C)n([C@@H](C)CC(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)n1 72392420 NRQLKCGRASBNFM-ICSRJNTNSA-N 426.605 4.996 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@](C)(O)c2ccc(-c3ccccc3)cc2)c1 77184235 QJDPTEIGMMHWOI-QHCPKHFHSA-N 440.337 4.762 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3cscn3)CC2)on1 100743892 YSAXBENYJHWLRB-IYBDPMFKSA-N 439.585 4.898 0 40 IJAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 100874060 KMUZEHSMIJMQSZ-KAJWEHKCSA-N 445.357 4.935 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)CCO[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1 104489229 JWVAOALUHCXZOL-OKQJERNYSA-N 435.052 4.753 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 195530665 WSSPXDSLJIVZFS-ROEYZRMQSA-N 446.926 4.823 0 40 IJAB CSc1cccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220432084 QRPJETBZHFCZGT-LLVKDONJSA-N 433.382 4.509 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 222408884 ONMGTTKVSBBIMJ-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NCCCOC 222924797 ILIJYJUOPJIZMH-JOCHJYFZSA-N 426.557 4.547 0 40 IJAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 222991226 XHOFTWKCZPRSPO-FCHUYYIVSA-N 435.549 4.901 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C 223257107 JDJMIHHKXYHLJD-ZWKOTPCHSA-N 445.401 4.632 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223545693 KCWVHWFEGXEVBU-DNQXCXABSA-N 425.561 4.748 0 40 IJAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613092 HEYZNNRWVVNTCL-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 225447653 AHBIZLLXJBGHFI-RTWAWAEBSA-N 426.626 4.684 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225516175 IFIBCVLWOOQILO-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB COc1ccc(CCc2nc(N3CCCC[C@@H]3CCc3ccccc3)ncc2C(=O)O)cc1 257232126 GJMZUQDBRVOMSS-JOCHJYFZSA-N 445.563 4.960 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2cc(Cl)ccc2Cl)cc1 260903618 PNIUGWDUWZZQJZ-OAHLLOKOSA-N 443.396 4.658 0 40 IJAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cc(Cl)ccc3O)c2)o1 408599442 HHPLDRYOJSGDCE-UHFFFAOYSA-N 434.231 4.567 0 40 IJAB O=C(O)c1cccc(-n2cccc2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1 409130439 HUTJBBCRYVZNSG-LTGZKZEYSA-N 432.501 4.845 0 40 IJAB O=C(N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1)c1cc2ccc(Cl)cc2[nH]1 517296867 IAYCGHRTOGHFHQ-LJQANCHMSA-N 449.860 4.934 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCCCc2ccc(O)cc2)cc1 522915346 DBFRIRDEXAQOFQ-UHFFFAOYSA-N 434.561 4.794 0 40 IJAB COc1cccc(O[C@H]2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC[C@@H]2O)c1 585267239 MMBWYCHKSKXBOU-UNMCSNQZSA-N 441.911 4.653 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 703897 SYNUFGOOMQKWKR-HSZRJFAPSA-N 442.471 4.735 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1 884464 PXGAGSYKYDGRKV-UHFFFAOYSA-N 437.590 4.822 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccncc2)cc1 2443158 RSVMOENOOQJZDO-UHFFFAOYSA-N 445.548 4.767 0 40 IJAB O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)c(Cl)c1 2649464 QALPGXROCHFNLH-UHFFFAOYSA-N 437.352 4.779 0 40 IJAB CN(C)S(=O)(=O)c1ccc(C(=O)O[C@H](c2ccccc2)c2ccc(Cl)cc2)cc1 2653624 CYWUBSSKDKKQHP-OAQYLSRUSA-N 429.925 4.537 0 40 IJAB Cc1cccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1C 3306698 ARJCZBNIOAZZBK-UHFFFAOYSA-N 431.945 4.690 0 40 IJAB Cc1ccc(N2C(=O)[C@@H](C)S[C@]23C(=O)N(CN2CCC(C)CC2)c2ccccc23)cc1C 3638935 UEZYBTFBHMCMEP-FQRUVTKNSA-N 449.620 4.661 0 40 IJAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 3643681 OQKMTSIGROGNRX-FQEVSTJZSA-N 447.516 4.882 0 40 IJAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)CC1 4123052 KVNWYTYAYCUSRZ-UHFFFAOYSA-N 432.387 4.812 0 40 IJAB CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@]3(Cl)CCCC[C@@H]3[C@@H]2c2ccccc2)cc1 5493247 QIBNWTPIJPLNAK-VJBWXMMDSA-N 447.000 4.949 0 40 IJAB COc1cc(CSc2nc(CC(=O)Nc3cc(C)ccc3OC)cs2)cc(OC)c1 8853770 NHVKTSMAXKLGAB-UHFFFAOYSA-N 444.578 4.951 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1C1CCCC1 8893367 RGAGZEQQEPWKRY-DLBZAZTESA-N 433.577 4.970 0 40 IJAB Cc1cccc(-c2noc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)n2)c1 9095290 TVSYVSWAGDAZNQ-UHFFFAOYSA-N 433.533 4.767 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9111786 ASQUKBNGXXDSDV-UHFFFAOYSA-N 443.532 4.559 0 40 IJAB COc1ccc2c(C)cc(SCc3nc4sc(C(C)=O)c(C)c4c(=O)[nH]3)nc2c1 9128396 LAIQLZIQBFLUSN-UHFFFAOYSA-N 425.535 4.653 0 40 IJAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1CCc1ccccn1 9186029 VFJFQKSDHNHDGP-RUZDIDTESA-N 426.545 4.751 0 40 IJAB Cc1ccc(S(=O)(=O)n2nc(-c3cccnc3)nc2NCc2ccc(C(C)C)cc2)cc1 9288867 FESLWFJOMNKUKO-UHFFFAOYSA-N 447.564 4.621 0 40 IJAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)c1ccc(Br)cc1 9308276 BTFTUTAZKHOYLZ-UHFFFAOYSA-N 439.338 4.612 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9363920 NEYHJMLAAJRMTN-UHFFFAOYSA-N 446.878 4.786 0 40 IJAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1cccc2ccccc12 9366588 LNUMCQASOBWPMP-UHFFFAOYSA-N 446.557 4.625 0 40 IJAB COc1ccc([C@@H]2c3c(ncn(CCCN(C)C)c3=N)Oc3ccc4ccccc4c32)cc1 9429780 OCGBLEKJUWHNJO-QHCPKHFHSA-N 440.547 4.762 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 9503021 WKWHJEYTPDHWKV-UHFFFAOYSA-N 433.508 4.623 0 40 IJAB O=C(Nc1cccc2cccnc12)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9579072 FBEIAAGCPDMMLC-UHFFFAOYSA-N 437.908 4.941 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2c([nH]c3ccccc32)c1=O 10245307 NDPSVRGIQRIEJK-UHFFFAOYSA-N 447.347 4.935 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 10338350 GOPHENYSGXUKLH-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB C[C@H]1Cc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2S1 11726665 IQJUSHWSTLXRAZ-ZDUSSCGKSA-N 428.966 4.898 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3ccccc3F)C1)N2 12181830 WVBKIXZPQHNYTJ-JCGIZDLHSA-N 434.506 4.863 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cc1C 12254281 BZFJMKSGOCZHDZ-FDDCHVKYSA-N 430.552 4.753 0 40 IJAB CSc1ccc2nc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)sc2c1 12494963 AQFJSYDSULXZDZ-UHFFFAOYSA-N 426.592 4.590 0 40 IJAB O[C@H](CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccc(Cl)cc1 12588768 SSZDZJKQLODIIC-HXUWFJFHSA-N 446.979 4.871 0 40 IJAB Cc1cccc(-c2nc(CC(=O)N3CCN(Cc4nc5ccccc5s4)CC3)cs2)c1 12598914 XHJJLZIJUXWCGD-UHFFFAOYSA-N 448.617 4.615 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1 12745746 ZVZKENGRQAOJKJ-UHFFFAOYSA-N 448.544 4.818 0 40 IJAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3ncsc3c2)cc1 12799087 YXRKCJWPFJPJHH-GJZGRUSLSA-N 429.567 4.500 0 40 IJAB Cc1ccsc1[C@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870565 DIQMMDSUVPUBMU-MRXNPFEDSA-N 449.001 4.864 0 40 IJAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(F)cc3F)n(-c3ccccc3)n2)cc1 13063081 ZXKDJUGYYRSUKA-UHFFFAOYSA-N 447.441 4.921 0 40 IJAB O=C(CNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(F)c(F)c1F 13131574 ZVWMQNCKJIXXHI-UHFFFAOYSA-N 435.405 4.688 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C[C@@H]1CCCO1 13512311 SUMKXZIPTRSFJG-SFHVURJKSA-N 448.548 4.910 0 40 IJAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)c1ccc(Cl)s1 14017333 BVHUKVQVAZDFBH-QFIPXVFZSA-N 443.952 4.664 0 40 IJAB c1ccc(Cn2c(CN3CCCC3)nnc2SCc2cc(-c3ccccc3)on2)cc1 14126173 LEPFMFAWMVMJGV-UHFFFAOYSA-N 431.565 4.870 0 40 IJAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14397871 FFSWRIUEMQYMPN-AREMUKBSSA-N 444.575 4.786 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 14400785 IGCWYVYOBCAWKU-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1ccc(C(=O)N2c3ccccc3[C@H](N(c3ccccc3)S(C)(=O)=O)C[C@@H]2C)cc1 14607301 NLHVOOCFZAOSCC-YADARESESA-N 434.561 4.941 0 40 IJAB COc1ccc(N2CN=C(c3ccccc3)N=C2SCC(=O)Nc2cccc(C)c2)cc1 15860617 WZBHJHFEFSTNMJ-UHFFFAOYSA-N 444.560 4.956 0 40 IJAB CCOc1ccc([C@]2(O)[C@@H](C)[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)cc1 15906720 HELLKRPMYBAUOG-UZUQRXQVSA-N 444.393 4.887 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)NCCc1sc(-c2ccc(Cl)cc2)nc1C 17026517 WOGHQUWJHVUWBG-UHFFFAOYSA-N 436.986 4.610 0 40 IJAB C[C@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 17986665 HFHOXXCKQXYOKK-IAOVAPTHSA-N 442.309 4.594 0 40 IJAB CC(=O)N(C)C1CCC2(CC1)CN(C(=O)c1ccc3oc(C)cc3c1)Cc1ccccc1O2 19126424 WZMUMQWYSWYTJM-UHFFFAOYSA-N 446.547 4.936 0 40 IJAB O=C(Cc1cccnc1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373237 LCQKAFYAESNHFT-QHCPKHFHSA-N 436.519 4.583 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccccc3)c(Cl)c2)cc1 20106004 OBRPPSLRJXNSNK-INIZCTEOSA-N 428.941 4.940 0 40 IJAB Cc1ccc(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 20450796 UBMOMLVSEGMIJJ-UHFFFAOYSA-N 449.016 4.943 0 40 IJAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(I)cc2C)cc1 22509688 DQDYNARELNDAES-GFCCVEGCSA-N 427.307 4.728 0 40 IJAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N(C)CCOc1ccc(Cl)cc1 23451643 VRPDXFVRDRTKDW-UHFFFAOYSA-N 434.920 4.974 0 40 IJAB Cc1noc2nc(-c3ccco3)cc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)c12 25845990 BUBAXKBAOUWGEK-UHFFFAOYSA-N 427.464 4.687 0 40 IJAB C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1nnc(-c2ccccc2)o1 28806872 ONDVABNTZPLDMT-KRWDZBQOSA-N 437.459 4.902 0 40 IJAB Cc1nc(C2CC2)nc2sc(C(=O)Nc3nc(CN4CCCCC4)cs3)c(C)c12 30699414 LCUICYMPBIWFET-UHFFFAOYSA-N 427.599 4.880 0 40 IJAB Cc1cc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)c2c(C)nn(-c3ccccc3)c2n1 32648571 MRSPJERXSLRCKW-UHFFFAOYSA-N 440.482 4.674 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccco3)no2)n1CCCc1ccccc1 32754543 VZGHLERQDSTHKO-UHFFFAOYSA-N 444.516 4.965 0 40 IJAB NC(=O)N[C@H](CC(=O)Nc1ccc(SCc2cccnc2)cc1)c1ccc(Cl)cc1 32857497 IZNLKMLSZPBXRZ-HXUWFJFHSA-N 440.956 4.766 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1ccc(F)cc1F 33584099 VJPCLDFISDATQB-ODLFYWEKSA-N 440.427 4.900 0 40 IJAB Cc1cc2nc(COc3ccc(NC(=O)c4cccc5ccccc45)cc3)cc(=O)n2o1 35378613 GDOGJFDFBXANPI-UHFFFAOYSA-N 425.444 4.580 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 38752820 YRYVLOWIAFAJCU-QGZVFWFLSA-N 434.989 4.704 0 40 IJAB COc1cccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccc(C)cc4n3)c2)c1 41086201 KHGXTXHMTOYZCG-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB CCc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)o1 43781554 HCVALECTNSHIKM-GDNBJRDFSA-N 439.320 4.615 0 40 IJAB CCOC(=O)c1cccc(Nc2c(C(=O)N3CCCCCC3)cnc3nc(C)ccc23)c1 49004768 OBPDGJJYLMKWEA-UHFFFAOYSA-N 432.524 4.875 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccncc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49611690 OZNQCXIUBUATLY-RPLLCQBOSA-N 449.554 4.993 0 40 IJAB CC(=O)N1CCC(Cc2cc(-c3ccc(F)cc3)no2)(C(=O)N[C@@H](C)c2ccccc2)CC1 72395294 JBHJHSIXAJTJNC-SFHVURJKSA-N 449.526 4.529 0 40 IJAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1cccc2[nH]ccc12 96115296 HHSMFRIXBFYVIR-UHFFFAOYSA-N 426.428 4.664 0 40 IJAB biogenic Cc1ccc(S(=O)(=O)N2CCN([C@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 96183778 NPHFUBNYGHPTLM-AREMUKBSSA-N 434.605 4.708 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@H]2CC[C@H](CNC(=O)Cc3sc(C)nc3C)CC2)n1 100739081 MBBVHPPSQVHKIW-BGYRXZFFSA-N 449.624 4.861 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@@H]3C2=O)cc1 101254251 IXPCHQBOAOQVFT-HJOGWXRNSA-N 446.478 4.666 0 40 IJAB CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(F)cc2)CCC3)CC1 104747392 UQICKMPNAKLZGZ-JZJYNLBNSA-N 443.522 4.555 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 222653447 OXGKQVQVFMCUCZ-QFIPXVFZSA-N 442.575 4.834 0 40 IJAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223322916 LUTNSABCKBNJIU-IEXUWNMDSA-N 449.576 4.892 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NC2CCCCC2)cc1 223426643 IIDJXYPEKCSLGJ-UHFFFAOYSA-N 446.569 4.806 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1-c1nccs1 223486872 GHRFIFFEQGMOKM-NHCUHLMSSA-N 446.605 4.513 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223842063 KIUXSCOVQBJZOQ-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 224033298 XLMMHDUDZXCRDF-DEOSSOPVSA-N 440.653 4.994 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224033420 BHPRQTXVMBAFQO-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224047968 DXGKORVGKQRTBL-LJQANCHMSA-N 440.609 4.654 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 224741366 HQYGZHXNQMQMJH-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224976407 FRNODVFTJUAWGK-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 225172773 WSCPQDISVAYRFR-QZTJIDSGSA-N 433.017 4.905 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)s1 225679647 QRVFTQDWHGJVDQ-FCHUYYIVSA-N 436.606 4.761 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3F)CCOCC2)ccc1O[C@H](C)CC 225774852 KTHDLQCLALPPGK-QGZVFWFLSA-N 443.515 4.867 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(CC(=O)Nc4ccc(C)cc4C)C3)cc2N1 253608771 PWZBKINEXBLNDF-SQGPQFPESA-N 449.521 4.626 0 40 IJAB O=C(NC[C@H]1CCCOC1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 257227612 FQCWLWLLEOIBKU-LJQANCHMSA-N 429.507 4.514 0 40 IJAB O=C(O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 257275178 NOFPFJBEQPIGLM-UHFFFAOYSA-N 446.400 4.557 0 40 IJAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc(Br)c1OC 408632988 INTWQQXUJZKVRY-DHDCSXOGSA-N 436.283 4.825 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 408680970 UPTGEQKKOHERRA-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408695347 SBVWUNUQUQFZAJ-IBGZPJMESA-N 426.866 4.865 0 40 IJAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)NCC(c2ccccc2)c2ccccc2)CC1=O 408709317 ZLJJUGVBPMYJCV-NRFANRHFSA-N 432.951 4.950 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409123800 IRKJYEJUNJBPGM-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB O=C(c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)N1CCC(c2nc[nH]n2)CC1 674367882 FSYKWOXVJKHBRG-SILNSSARSA-N 435.531 4.860 0 40 IJAB CSc1nnc2c(n1)O[C@@H](c1ccc(C(F)(F)F)cc1)N(C(C)=O)c1ccccc1-2 684872 VGMZNZXPWNVPJE-SFHVURJKSA-N 432.427 4.723 0 40 IJAB COc1ccc(NC(=O)CSc2ncnc3c(-c4ccc(OC)cc4)nsc23)cc1 902749 WZEQUWXHDHJUIJ-UHFFFAOYSA-N 438.534 4.501 0 40 IJAB CCOc1cc(NC(=S)NC2CCCCC2)c(OCC)cc1NC(=O)c1ccco1 929350 BTKOQQUGYVNLPF-UHFFFAOYSA-N 431.558 4.948 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nnnc2N1 954686 BQLTVERCGUDQND-MRXNPFEDSA-N 435.702 4.561 0 40 IJAB Cc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 1442339 ZYWASLYFWPBFRS-QFIPXVFZSA-N 431.467 4.500 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccccc3)n(-c3ccc(C)cc3)nc(C)c2=O)cc1 2346816 HKKDTDSTNUZYDX-UHFFFAOYSA-N 425.488 4.777 0 40 IJAB CC1(C)Cc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)nc(N)c23)CO1 2448937 CVKXOIBXNNARDX-UHFFFAOYSA-N 434.974 4.509 0 40 IJAB COc1ccc2c(c1)c(CC(=O)Nc1nccs1)c(C)n2C(=O)c1ccc(Cl)cc1 3302534 YPTNQSIDAKPZCX-UHFFFAOYSA-N 439.924 4.938 0 40 IJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 3316054 UBELITZSVSBOID-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccccc1Cl 3317314 FCFIKFREYYNEQN-UHFFFAOYSA-N 438.940 4.648 0 40 IJAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2C)c2ccc3oc(=O)sc3c2)cc1 3653720 VZBIAKQXBUKYSL-UHFFFAOYSA-N 439.514 4.507 0 40 IJAB C[C@@H](NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 8613991 PBPOZYKQJKPYNL-MRXNPFEDSA-N 440.952 4.582 0 40 IJAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1Cl 8719624 LCOJQUKUVAGXHO-UHFFFAOYSA-N 436.961 4.554 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nnc1-c1cccnc1 9220331 YECFNXCNUVDAKD-OAQYLSRUSA-N 429.549 4.559 0 40 IJAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9451443 UVLSDJPESXPKHR-QFIPXVFZSA-N 429.520 4.888 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1)CC2 9495985 GSLHBWFSJAVTII-GQCTYLIASA-N 425.834 4.974 0 40 IJAB CC[C@@H](c1nnc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1)N(C)C 9502605 MISUXWAYDKLNIY-IBGZPJMESA-N 434.569 4.681 0 40 IJAB COc1ccc([C@H](NC(=O)CSc2nnc(-c3ccoc3C)o2)c2ccccc2)cc1 9530641 KCDUUCQSBDSPOJ-OAQYLSRUSA-N 435.505 4.645 0 40 IJAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)c2ccc[nH]2)nc2ccccc2c1=O 9632444 SZXRFWTVXFIRGN-UHFFFAOYSA-N 439.924 4.659 0 40 IJAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)cc3Cl)co2)n1 9829240 JWLYLHDHSOJUKK-UHFFFAOYSA-N 437.304 4.865 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9864808 IGFZPMWWTVHIAR-QGZVFWFLSA-N 444.564 4.675 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 10220758 DWKHUCKQLYLISC-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(Cl)cc1 10917910 UCLFLCCKROQECQ-GOSISDBHSA-N 445.972 4.702 0 40 IJAB COc1ccc(CCN[C@@H]2CCN(Cc3ccccc3)C[C@@H]2c2ccccc2)cc1OC 12113172 MFFBDBNJEMASCK-CLJLJLNGSA-N 430.592 4.894 0 40 IJAB CC(C)(C)c1cc(CN2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)cc(C(C)(C)C)c1O 12219891 PTEJNBHFLHQCMJ-UHFFFAOYSA-N 446.595 4.691 0 40 IJAB CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)c3ccccc3OC)ccc21 12322036 CXRNVRMKRLCSID-UHFFFAOYSA-N 433.537 4.708 0 40 IJAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@H](C)O[C@@H](C)C2)o1 12419117 XOGCSQMPGBBIPW-HOTGVXAUSA-N 446.956 4.750 0 40 IJAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NC1CCCCCC1 12791840 GOWWMSGASNLUIS-UHFFFAOYSA-N 433.624 4.785 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)Cc3csc(-c4ccc(C(F)(F)F)cc4)n3)cc2NC1=O 12946554 RCVVWPHRJXNADH-NSHDSACASA-N 447.438 4.730 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2ccccc2c1 13129639 MVTCMYYHITXNJF-UHFFFAOYSA-N 438.549 4.665 0 40 IJAB CCOC(=O)c1c(NC(=O)COC(=O)CCC2CCCCC2)sc2c1CC[C@H](C)C2 13148977 YNZIVQXUGKPZCD-HNNXBMFYSA-N 435.586 4.892 0 40 IJAB COc1ccc2c(=O)c(Oc3ccc(C(=O)Nc4ccc(N(C)C)cc4)cc3)coc2c1 13691379 UJNLFTUYUWLFEK-UHFFFAOYSA-N 430.460 4.912 0 40 IJAB biogenic Cc1ccc(-c2csc(NC(=O)CN3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 14195121 NRDCDPWOFLRLBY-UHFFFAOYSA-N 426.973 4.533 0 40 IJAB Cc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCC2)o1 15860480 BYEJPLBYSVTWRD-KRWDZBQOSA-N 431.330 4.972 0 40 IJAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)c1 16751045 XLELDZGTMODBOK-GBXCKJPGSA-N 447.531 4.942 0 40 IJAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)cc3)n2)cc1 16846425 LKVWKEKGJAYQAI-UHFFFAOYSA-N 425.535 4.907 0 40 IJAB Cc1nc(-c2cccc(NC(=O)COC(=O)c3cc(C)n(Cc4ccco4)c3C)c2)cs1 17601402 LXWIFXFTFWTENM-UHFFFAOYSA-N 449.532 4.974 0 40 IJAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4ccc(Cl)c(Cl)c4)C[C@H]23)cc1 19019405 NZQPQGGHGPPJAO-TXTKFYIRSA-N 433.379 4.838 0 40 IJAB CC(C)Nc1ncc(-c2ccccn2)c(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)n1 19450277 FDDKNXYPQREHHY-UHFFFAOYSA-N 437.494 4.657 0 40 IJAB COc1ccc(CN2CCC[C@@](O)(c3ccc(F)cc3)CC2)cc1Cn1nc(C)cc1C 19574430 JCIMSGXIHQPVOI-SANMLTNESA-N 437.559 4.570 0 40 IJAB CCc1c(C(=O)Nc2ccccc2C(F)(F)F)nnn1-c1ccc(OC(F)F)cc1 19911089 NPIUUJFNFTZOLJ-UHFFFAOYSA-N 426.345 4.702 0 40 IJAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)o1 19928505 MWVXZEQOVRUCOL-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB Cc1c(C)n(-c2ccccc2Br)c2ncn3nc(-c4ccccc4O)nc3c12 21801663 VWQJFYDBPAQMJJ-UHFFFAOYSA-N 434.297 4.820 0 40 IJAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2ncc(-c3ccc(F)cc3)o2)C1=O 22240409 DUSPPCSWQPNJGH-HSZRJFAPSA-N 425.435 4.757 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)sc2c1 22501613 UUGYTFSGBXCMOB-UHFFFAOYSA-N 436.493 4.691 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1 23053319 JJYXZWIWRNZLRS-UHFFFAOYSA-N 440.503 4.502 0 40 IJAB CCOc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2cccc3ccccc23)cc1OCC 23821173 YLHCXHBRSRVNBT-GOSISDBHSA-N 449.551 4.535 0 40 IJAB COc1ccc(-c2noc(CN3Cc4ccccc4[C@H](c4ccccc4)C3)n2)cc1OC 25455124 LOAQNDKVDXKUTN-QFIPXVFZSA-N 427.504 4.902 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccoc4)C3)cc2)cc1 30617923 RWMCMIDFLIAZBU-GOSISDBHSA-N 434.492 4.962 0 40 IJAB O=C(c1cc(Br)c(Br)s1)N1CCO[C@@H](c2ccc(F)cc2)C1 31176475 JIIDGNUJJFHNRB-GFCCVEGCSA-N 449.139 4.626 0 40 IJAB O=C(NCc1ccccc1CN1CCOCC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 32246827 RZOGZVOUVIBGCX-RJAVSUSUSA-N 444.619 4.673 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(F)(F)F)cc3)N(C)C)no2)cc1 32622782 XOQNOHQEUDEKNI-HXUWFJFHSA-N 447.457 4.792 0 40 IJAB Cc1ccc(Nc2ccc(NS(=O)(=O)c3ccc(-c4csc(C)n4)s3)cc2)nn1 35597959 RHMVKJDNIVCIGU-UHFFFAOYSA-N 443.579 4.823 0 40 IJAB O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2)CC1 38836004 IZPNKPPBNYMNLA-LJQANCHMSA-N 432.395 4.554 0 40 IJAB COc1cc(OC)c(-n2nnc(-c3nc(-c4ccc(C)cc4C)cs3)c2N)cc1Cl 49001873 KZMAJBOYINDGMD-UHFFFAOYSA-N 441.944 4.927 0 40 IJAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5nsnc5c4)ccc3o2)cc1 57312966 QPGYSELISPKQGU-UHFFFAOYSA-N 445.529 4.935 0 40 IJAB CC[S@](=O)c1ccccc1C(=O)O[C@@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1 58669736 ZQZMPFXANHNBMG-IDPPAEMMSA-N 438.427 4.801 0 40 IJAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccc(OC)c(Cl)c3)n2)cc1 67257569 DZZUBGXZMQLGJL-UHFFFAOYSA-N 429.929 4.853 0 40 IJAB COc1ccc(C2(CNC(=O)c3cccc4c5c([nH]c34)CC[C@H](C)C5)CCOCC2)cc1 71823552 DCORJGPZEWGTRR-SFHVURJKSA-N 432.564 4.780 0 40 IJAB CNc1ncccc1CN1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359815 VGJSBKXDNVLWNU-QGZVFWFLSA-N 427.474 4.979 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)CC1(O)CCCCC1 72370465 LALLFINFWZYVAU-SFHVURJKSA-N 442.625 4.612 0 40 IJAB CC1=C(C)C[C@@H](C(=O)N2CCC(c3ccc4c(C)nn(-c5ccccn5)c4n3)CC2)CC1 72374113 SFURFYPEYGTEBH-NRFANRHFSA-N 429.568 4.966 0 40 IJAB CC(C)n1cnnc1-c1ccccc1NC(=O)N(C)Cc1ccc(Br)cc1 79056584 GVYYHUZQNHCSBA-UHFFFAOYSA-N 428.334 4.952 0 40 IJAB Cc1cccn2c(=O)c3cc(C(=O)Nc4ccccc4Cl)n(Cc4ccccc4)c3nc12 96347461 QDTAAIQPEKAEFD-UHFFFAOYSA-N 442.906 4.912 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C3CCC3)c3nccs3)CC2)cc1F 100223570 GCVQNJQEDZVWJO-LLGFUMIMSA-N 443.588 4.784 0 40 IJAB COc1cccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(O)=C32)c1OC 102835090 OLDGUXXTAJSRNM-ZUOKHONESA-N 436.443 4.855 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103031942 YXQMNNQGQZIRQX-BREDGVMVSA-N 447.000 4.624 0 40 IJAB Cc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c2ccccc2n1Cc1ccccc1 205704473 NBMMZFSFPLSYQZ-LPYMAVHISA-N 448.544 4.986 0 40 IJAB CC[C@H](C(=O)Nc1c(C)cccc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682435 ZCOHLFLUUKZYKM-MRXNPFEDSA-N 429.369 4.794 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 222402126 KOWVSWCOAKIBTH-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB O=C(CSCc1ccc(Cl)cc1F)NCc1nc(-c2ccccc2Cl)no1 222599953 GAEDFXWGRAFIEA-UHFFFAOYSA-N 426.300 4.732 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc2ccccc2c1 222777335 QSKSYYFGFXDJHO-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 223224638 QLKLCKZBWFMLAG-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 223308324 AUNMBBPFHVWKCQ-RUZDIDTESA-N 448.994 4.967 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223720251 ROJDSLXPPJHLTG-KRWDZBQOSA-N 431.001 4.908 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC2CCCC2)cc1 224272990 FGXUFGVZOKHMIG-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224305849 WQPZGPKLCAULKL-UHFFFAOYSA-N 438.549 4.780 0 40 IJAB C[C@@H]1CCCN(C(=O)c2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)C1 224347670 MISNYVNEVFNRMM-CQSZACIVSA-N 441.380 4.691 0 40 IJAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1C 224897112 UVDBOADXPCKDGD-GOTSBHOMSA-N 438.572 4.771 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 225513883 FMCSNMSLGGFJBB-AREMUKBSSA-N 444.575 4.540 0 40 IJAB O=C1Nc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccc2Nc2ccccc21 240067951 SEVMFJZDAAIRGS-UHFFFAOYSA-N 432.911 4.612 0 40 IJAB C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 253502019 WOJKRRDDERNLBU-GZZBVXCOSA-N 430.629 4.973 0 40 IJAB C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(S(C)(=O)=O)cc1)C[C@@]2(C)NC(=O)c1ccccc1 257205174 AXYHHSMPWJGVTN-ASNHTKRHSA-N 441.593 4.545 0 40 IJAB Cc1nccn1CCC(=O)NC[C@H]1CC[C@H](c2nc(C(C)C)ncc2-c2ccccn2)CC1 257215803 CRTBXEGCNQXFSD-MEMLXQNLSA-N 446.599 4.647 0 40 IJAB CC(C)(C)c1ccc(C(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1 257266407 MCXFWWOYPCRKAX-RUZDIDTESA-N 442.987 4.814 0 40 IJAB CCCc1cc(C(=O)NC[C@H]2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)CC2)no1 257323535 WKSPCFXUVQCVGT-IYARVYRRSA-N 448.567 4.581 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 260565569 PXIJWZSLNKVPSX-VWLOTQADSA-N 448.588 4.705 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)cc2)c1 408584666 SRSYAGLVAMKKCG-UHFFFAOYSA-N 444.597 4.712 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 408663222 HDTAPHVZBYEKLG-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(F)cc3)c3ccccc3n2)cc1 408670538 RAYZXYYROGKLMG-UHFFFAOYSA-N 430.435 4.845 0 40 IJAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2=O)c(OC)c1 408688909 XFAQRQBMFNBPSN-HNNXBMFYSA-N 430.460 4.595 0 40 IJAB CC(=O)Nc1ccc(CN2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 585270071 DKISCDAKSDPUPM-JOCHJYFZSA-N 437.367 4.748 0 40 IJAB O=C(CN1CCCO[C@H](c2ccccc2)C1)N1CCc2sccc2[C@H]1c1ccccc1 591810461 FDTHTLZRXWCMTF-JYFHCDHNSA-N 432.589 4.686 0 40 IJAB CCCOc1ccccc1-c1cc(C(=O)N2C[C@H]3[C@@H](Oc4ccccc4)CC[C@H]3C2)n[nH]1 2037846603 UDRLACSOEXIGCV-HCYUJWNOSA-N 431.536 4.795 0 40 IJAB CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(Br)cc3)c(C)oc2c1 627480 AXQVADAIESYZKO-ZDUSSCGKSA-N 447.281 4.987 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@H]2CCCO2)c1 884917 NSEIMWKOULWVTI-JOCHJYFZSA-N 435.593 4.831 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 903358 XFWPKKLHTHTDIV-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB COc1ccc2c(c1)c(C(=O)COc1ccc3c4c(c(=O)oc3c1C)CCC4)c(C)n2C 2149928 GGENRHGWWQJUNL-UHFFFAOYSA-N 431.488 4.661 0 40 IJAB biogenic C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12 2429167 HCEJOFCQXAZKBX-SFHVURJKSA-N 435.531 4.907 0 40 IJAB CCN(CC)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2CC)cc1 2431913 DOLQLLFLXSPMDI-UHFFFAOYSA-N 429.615 4.527 0 40 IJAB COc1cc([C@@H]2CC(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C2)cc(OC)c1OC 2442900 MTFLYONOCZOSAK-KRWDZBQOSA-N 443.503 4.643 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 2648042 ZAGMJXTWXWQYKQ-VQTJNVASSA-N 444.531 4.598 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)c1 2719986 DHSKQJBAGVMGII-UHFFFAOYSA-N 443.981 4.573 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)c3cc(C)n(Cc4cccs4)c3C)n2)cc1 3338290 ZBLXRRZOOKCFAT-UHFFFAOYSA-N 438.578 4.983 0 40 IJAB Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c(C)c1 3598419 XQZGMLUWLXYAKC-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)c1 4122493 QLDSKJIPVULJHZ-UHFFFAOYSA-N 432.505 4.724 0 40 IJAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21 4123131 FGXHBZUULJWVPA-NDEPHWFRSA-N 436.511 4.793 0 40 IJAB CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCc2ccccc2)c(OC)c1 5235714 VPRGRVXPJXCZEZ-UHFFFAOYSA-N 426.557 4.886 0 40 IJAB CCC[C@@H](C)c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2 5708260 BJXCDWOOVFYRPC-HXUWFJFHSA-N 430.541 4.852 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cccc2ccccc12 8670948 MAUGWXQTENMHOE-UHFFFAOYSA-N 434.536 4.655 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1 8673989 WVVNRSNJRRGAJO-UHFFFAOYSA-N 441.578 4.662 0 40 IJAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)c1c[nH]c2ccccc12 8726132 WHGIUWWMRDYCBB-KRWDZBQOSA-N 431.565 4.708 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ncc(Cl)cc1Cl 8900661 BCULREAQGNECEN-UHFFFAOYSA-N 440.381 4.698 0 40 IJAB COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9192359 GPFRFKUGFGMSLU-QHCPKHFHSA-N 426.472 4.872 0 40 IJAB COc1ccc2c(C)cc3nnc(S[C@H](C)C(=O)Nc4ccc(Cl)cc4)n3c2c1 9221455 GRMRIHCAEYBQHE-CYBMUJFWSA-N 426.929 4.972 0 40 IJAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1cc(Cl)ccc1N1CCOCC1 9224247 DMWAHUPUSMKHGK-UHFFFAOYSA-N 431.920 4.620 0 40 IJAB Cc1nc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)sc1C 9265114 RFAVZWMEBAVRDX-UHFFFAOYSA-N 435.578 4.662 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2Cc2ccco2)c1 9307834 IMVRKVLQGBNBTN-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB Cc1ccccc1Nc1nc(CSc2nnc(Cc3ccccc3F)n2N)cs1 9507462 LVVAACORYRLLFL-UHFFFAOYSA-N 426.546 4.523 0 40 IJAB COc1ccc(OCCCC(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1 9583604 ADMUDKNAJQTPDT-UHFFFAOYSA-N 425.510 4.575 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCc1ccc(-c2ccccc2)o1 9814132 GIPPGDMLUYYDIG-UHFFFAOYSA-N 426.900 4.638 0 40 IJAB O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc(Cl)ccc21)Nc1ccccc1 9856196 BWFCPYRJWSGMNT-UHFFFAOYSA-N 434.854 4.664 0 40 IJAB O=C(CSc1nccn1-c1cccc(F)c1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 9870604 CNFMSCPYFWOFMI-GOSISDBHSA-N 436.468 4.667 0 40 IJAB COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(F)c3)c2=O)cc1 9959817 LIKZJBASUMILKS-UHFFFAOYSA-N 432.476 4.563 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)CC1 9991446 ADNSUJPRRMVDER-DAFODLJHSA-N 446.330 4.899 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 10110512 VOPBXNLHRRBVHB-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1nc(-c2cccs2)n(-c2ccccc2)n1 11307420 QRDRNHXYLOQWPB-UHFFFAOYSA-N 428.473 4.517 0 40 IJAB Cc1n[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n1 11657860 HXQBYTJRWIROKB-QFIPXVFZSA-N 427.533 4.736 0 40 IJAB COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc4nccnc4c3)C2)cc1OC 12420919 JABOKOWXLGMSRA-FQEVSTJZSA-N 444.516 4.700 0 40 IJAB O=c1[nH]c2sc3c(c2c2nc(-c4ccccc4OCc4ccc(F)cc4)nn12)CCC3 12651078 GZAIDSCOAKGZAJ-UHFFFAOYSA-N 432.480 4.506 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1 12678833 HXYWGWQQXLQWGZ-MRXNPFEDSA-N 448.906 4.714 0 40 IJAB COc1ccc(CN[C@@H](C)c2nc(=O)c3c(-c4cccs4)csc3[nH]2)cc1OC 12795578 RSKZMIHIBXQZJU-LBPRGKRZSA-N 427.551 4.581 0 40 IJAB Cc1cccc(C)c1-n1c(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1=O 13146111 JEKXHODCBYRYDR-IAGOWNOFSA-N 435.593 4.599 0 40 IJAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 14396570 YBJJLNJBXWWULE-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(F)c2)c1 14427805 HPWHEZSMTJAMSC-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB O=C(Nc1cccc2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14429026 ORGGYFKZIXKTGC-UHFFFAOYSA-N 428.941 4.920 0 40 IJAB COc1ccc(NC(=O)[C@H](C)SCc2cc(Cl)c3c(c2)OCCCO3)cc1OC 15495168 CDDIUKIRFHMLTM-ZDUSSCGKSA-N 437.945 4.779 0 40 IJAB C=C(F)/C(=C\C=C/C)NC(=O)NCc1cccc(CNC(=O)Nc2ccccc2F)c1 16137335 NEZDNLPGHGHULL-OXOYHDAYSA-N 426.467 4.890 0 40 IJAB COc1c(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)ccc(Cl)c1Cl 16780466 CIBWOZHIDRGEMZ-UHFFFAOYSA-N 449.359 4.801 0 40 IJAB COc1ccc(NC(=O)CSc2nccn2-c2cccc(C(F)(F)F)c2)c(OC)c1 16944689 NOLPJMFTJAJRAW-UHFFFAOYSA-N 437.443 4.639 0 40 IJAB Cc1ccccc1-c1noc([C@H]2CN(C(=O)Cc3coc4c(C)c(C)ccc34)CCO2)n1 19237507 NYIKZGZLOCFPAS-OAQYLSRUSA-N 431.492 4.551 0 40 IJAB CCOc1ccccc1C(=O)N1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2)c(C)n1 19755888 AQFVJZGZTNQWBM-QFIPXVFZSA-N 444.535 4.803 0 40 IJAB Cc1ccc2c(=O)cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)oc2c1 19897795 ZXXSAHKEAQUKLK-UHFFFAOYSA-N 438.527 4.649 0 40 IJAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 21336863 XXBXDLLVJPYBJY-HNNXBMFYSA-N 436.924 4.708 0 40 IJAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)c12 22137462 QKKIZGOXVVXXOL-KRWDZBQOSA-N 438.491 4.612 0 40 IJAB COc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc(C(C)(C)C)cc1 23641318 WXPHJRJZUWQUIM-WDBUWWRISA-N 441.524 4.594 0 40 IJAB Cc1csc(=O)n1CCCC(=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 26585359 SCECUOOHUXSFLU-QHCPKHFHSA-N 434.517 4.647 0 40 IJAB COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)c2cc(-c3ccccc3)no2)cc1 27662411 CGYSBPNEMVHKSF-UHFFFAOYSA-N 428.444 4.846 0 40 IJAB COc1ccc([C@H](CNC(=O)c2ccccc2Br)N2CCCCCC2)cc1 27795751 KASVZHWPEGYXDA-NRFANRHFSA-N 431.374 4.805 0 40 IJAB biogenic Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1 35289512 YGFGUFYTODMDBB-SFHVURJKSA-N 429.549 4.816 0 40 IJAB Cc1cccc(NC(=O)N(CC(=O)Nc2sc(C)c(C)c2C(N)=O)C2CCCCC2)c1 35292414 OZOSPPFZJQPSAN-UHFFFAOYSA-N 442.585 4.578 0 40 IJAB COC(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1 35590019 ROIMAXNNAUJEDB-UHFFFAOYSA-N 437.908 4.978 0 40 IJAB Cc1nc2ccccc2nc1COC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 39547069 FYDGOASUBKORFA-SFHVURJKSA-N 447.438 4.503 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39766171 DLFUYEQVCMVRHG-QGZVFWFLSA-N 427.976 4.719 0 40 IJAB Cc1ccc(CN2CCCN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CC2)cc1 40039598 RORMYFPFGLSHMI-UHFFFAOYSA-N 433.552 4.527 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)Nc1ccccc1 57472682 UYQJKZTVJQCMTL-UHFFFAOYSA-N 435.936 4.829 0 40 IJAB CCc1nc(CN2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cs1 57991921 MQQOAYNYIUWUCL-LJQANCHMSA-N 434.609 4.517 0 40 IJAB CCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 64998264 REAOLFOTIPFQQY-UHFFFAOYSA-N 430.526 4.991 0 40 IJAB Cc1ccc(CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)cc1C 67260197 JHDQARSJLLDQFE-UHFFFAOYSA-N 431.970 4.845 0 40 IJAB COc1ccc(CCN(CC(F)(F)F)C(=O)c2cc(-c3ccc(F)c(F)c3)on2)cc1 71195114 AUQIQVWVAJIWMP-UHFFFAOYSA-N 440.368 4.876 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4cccc(C)c4)no3)c(C)c2c1 71761897 JITGAHGSBGPQAW-UHFFFAOYSA-N 425.510 4.797 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)[C@@H]2CC=CCC2)CC1 72345134 DGMAOLYUCJOTOB-JOCHJYFZSA-N 430.592 4.916 0 40 IJAB O=C(Nc1cc2c(cc1Br)OCCO2)N1CCC(Cc2cccc(F)c2)CC1 84372418 QAZVQDJCOZDFAP-UHFFFAOYSA-N 449.320 4.846 0 40 IJAB Cc1ccccc1-c1nc(C)c(CNS(=O)(=O)c2ccccc2C(F)(F)F)s1 96096725 GZIKXBUKCDCISB-UHFFFAOYSA-N 426.485 4.924 0 40 IJAB COc1ccc(-c2csc(C3=C(O)CN(C4CC(C)(C)NC(C)(C)C4)C3=N)n2)cc1 102732517 XBIQVBBDUKEZNF-UHFFFAOYSA-N 426.586 4.690 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 205782092 LUTDIKOPKFRPPP-GZTJUZNOSA-N 433.570 4.975 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1 216585798 PPMQZFZNKBJICO-AGILITTLSA-N 443.547 4.702 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N[C@@H](C)c2ccc(C)cc2)S1(=O)=O 219186446 QEKMBTODLYQVTK-IBGZPJMESA-N 446.572 4.802 0 40 IJAB CC(C)C[C@@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1 219635921 MFXNNIYTQBIHLE-OAQYLSRUSA-N 437.005 4.790 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 220375370 VGTABTHGLBPNMV-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 222635737 LIGGCLSGXNXRRM-LBPRGKRZSA-N 445.799 4.902 0 40 IJAB CC(C)c1ccc(OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c(Br)c1 222699811 LTPNEPJLPYTKNS-CQSZACIVSA-N 434.330 4.600 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 222733402 GFRCVLBZFRPCAX-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CCN(c1ccc(C(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)cc1)S(=O)(=O)CC 222855023 UVGMPDLRDPIDNJ-OAQYLSRUSA-N 444.597 4.675 0 40 IJAB C[C@@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222978886 AWAPIFSUKPMHSV-QGZVFWFLSA-N 449.016 4.642 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 223477690 YOOUWNNRNBOBOU-GOSISDBHSA-N 437.005 4.868 0 40 IJAB O=C(CSCc1ccc(Cl)cc1F)Nc1ccccc1C(=O)NCc1ccco1 223777071 GJRIPNOYCDZBJI-UHFFFAOYSA-N 432.904 4.874 0 40 IJAB Cc1cccc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 224109783 LOEKKIJWAHHMAY-OAQYLSRUSA-N 438.637 4.747 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224169916 HLTUOPXINOSVTP-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cc1Cl 224169990 ICISZEHLXWSTBR-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc(Cl)cc1 224503925 PTHOBCPUXRODBS-UHFFFAOYSA-N 439.895 4.976 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 224628501 DOQMVPGRXGGQAB-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 225135137 RDRKFHNMFYOBAQ-ZWKOTPCHSA-N 433.017 4.905 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 225420230 CQLDKTORRPVUIJ-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225751613 GBMZTPRDVOSTPV-AUSIDOKSSA-N 442.625 4.900 0 40 IJAB COc1ccc2[nH]c(C(=O)N3CCC[C@H](c4ncc(Cc5ccccc5OC)o4)C3)cc2c1 257203314 APMBZWQVQCCXJT-SFHVURJKSA-N 445.519 4.784 0 40 IJAB O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1OCc1cccc(Cl)c1 257205441 AZBDQYSYUQEKLO-UHFFFAOYSA-N 436.316 4.691 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1cccc(Cl)c1Cl 408578247 KMXOSQDBJQWCLX-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CCOc1ccc(N2C[C@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408709279 YXYKUDARTOIKLC-HSZRJFAPSA-N 442.559 4.777 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccco2)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409137769 YPFAAFWSPRUSFV-UHFFFAOYSA-N 426.494 4.948 0 40 IJAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O 409183009 RECGXWTVOQXZFJ-XDHOZWIPSA-N 444.940 4.976 0 40 IJAB Cc1nc(S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)O)n[nH]1 409190685 PVMDCQLZFMFATM-YVLHZVERSA-N 446.326 4.672 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C)cc1 409220475 AGVXLVXTDTWPSR-OEAKJJBVSA-N 442.515 4.984 0 40 IJAB COc1ccc2cc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)sc(=O)c2c1OC 1565524411 GSWHTYFUPPVDED-LYTYMJBXSA-N 427.566 4.613 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)NC[C@@H](c2cccc(C(F)(F)F)c2)N(C)C)cc1 1681849058 ZWLQKSARZCPCMU-RTWAWAEBSA-N 435.490 4.863 0 40 IJAB COc1cccc2[nH]c(C(=O)N3[C@@H](Cc4ccccc4)[C@@H]4C[C@@]5(C)[C@H](CCC[C@@H]35)N4C)cc12 2037845567 CLEVKLRWTJFZQN-BJZLELLRSA-N 443.591 4.875 0 40 IJAB O=C1[C@@H]2CS[C@@H](c3ccc(Br)cc3)N2C(=S)N1c1ccc(Cl)cc1 708708 INELOOJMLLFKCG-HOCLYGCPSA-N 439.787 4.850 0 40 IJAB Nc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(N)cc4)cc3)cc2)cc1 911820 LNUXAWGSHFZPRA-UHFFFAOYSA-N 436.515 4.946 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)sc2c1CCCC2 1057932 IGKTUSKQPCAKQH-UHFFFAOYSA-N 440.443 4.557 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 1379299 PWUATYNDSKADHE-QFIPXVFZSA-N 440.952 4.799 0 40 IJAB COc1ccc(C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 1469784 UWEUCCHUTZLMQT-UHFFFAOYSA-N 445.924 4.701 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCCO4)cc1 2690552 GYLZMTZSWDZODR-UHFFFAOYSA-N 443.474 4.754 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NC1CCCCCC1 3478104 KFRBADJAWINKBJ-UHFFFAOYSA-N 441.984 4.970 0 40 IJAB COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nc4ccccc4n32)cc1 4787281 XEEJGYCODAXTIH-HSZRJFAPSA-N 445.519 4.988 0 40 IJAB CC(C)CNC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12 6150498 ZQOHYEYSZCHZBM-UHFFFAOYSA-N 428.323 4.849 0 40 IJAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 6156957 IWFQVSUEYLVPCV-GOSISDBHSA-N 445.494 4.784 0 40 IJAB O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccc(F)cc2)c2ccccc12 8825743 DIDOINBRPQNADR-UHFFFAOYSA-N 429.476 4.824 0 40 IJAB COc1ccc(OC)c(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)c1 8844039 UOQZMMJACMCVPV-UHFFFAOYSA-N 427.460 4.786 0 40 IJAB CCn1c(COc2cccc(C(F)(F)F)c2)nnc1[S@@](=O)Cc1ccc(Cl)cc1 8873926 FGKJQNNYNNKEMD-GDLZYMKVSA-N 443.878 4.857 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1 9125135 VHNSGUMTNSSHHX-UHFFFAOYSA-N 446.503 4.679 0 40 IJAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 9462788 USPRCOFYHPDLQM-XMMPIXPASA-N 446.934 4.757 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccc(OC)c1 9498389 LHUDKLDKHZSOPJ-UHFFFAOYSA-N 446.960 4.675 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C[C@@H]1OC(=O)c3ccccc31)CC2 9592785 IQRHBJXJOPTYNK-CYFREDJKSA-N 449.528 4.541 0 40 IJAB CC(=O)c1cc2c(cc1NC(=O)COc1c(Cl)cc(Cl)c3ccc(C)nc13)OCO2 9962438 YFZWIXFAVBKQEM-UHFFFAOYSA-N 447.274 4.799 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1Cl 9980280 FAKNBDOKUHKMEC-UHFFFAOYSA-N 435.915 4.682 0 40 IJAB COc1ccc(CNC(=O)Nc2ccc(C)c(NC(=O)NCc3ccc(OC)cc3)c2)cc1 10037287 BDOPUBIMEMRFJW-UHFFFAOYSA-N 448.523 4.656 0 40 IJAB O=C1CC2(CCN(C(=O)c3cc(Br)ccc3Cl)CC2)Oc2ccccc21 11025935 ULYMSGXHVLUPPK-UHFFFAOYSA-N 434.717 4.743 0 40 IJAB CCCCN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccc(OC)cc2)c2ccccc21 12420112 OJLXGWZFCKMODP-SANMLTNESA-N 427.504 4.767 0 40 IJAB O=C(CCCSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1 12797604 YRHNHNTXXTVAPS-GOSISDBHSA-N 442.968 4.984 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C(C)C)C2CC2)cc1OC 12949221 KWJIZBILUXKWEH-RVDMUPIBSA-N 431.536 4.969 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)c1ccccc1Cl 13109266 VAVWJQGHLZMBMR-QHCPKHFHSA-N 432.907 4.906 0 40 IJAB COc1cc(CN2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)ccc1OCc1ccccc1 13451784 ZJVZHYBZZUZOSW-OAQYLSRUSA-N 436.596 4.745 0 40 IJAB CCCCC1CCC(C(=O)N2CCN(c3ccc(-c4ccccc4OC)nn3)CC2)CC1 13661784 LNRCYPGXRNGTTL-UHFFFAOYSA-N 436.600 4.797 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Br 14165888 NJIOFIZFNODLLQ-UHFFFAOYSA-N 446.366 4.849 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CCC)ccc2Cl)cc1 14831542 NAFSGHIALSDSSF-UHFFFAOYSA-N 433.961 4.994 0 40 IJAB Cc1ccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5ccc(F)cc5)nn34)c(C)o2)cc1 16843992 ZUKDCKJPYCCOCG-UHFFFAOYSA-N 447.495 4.788 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccc(C)c2OC)C1 19235943 TXVDMGKWZMBNHZ-NDEPHWFRSA-N 443.591 4.637 0 40 IJAB O[C@@H](CN1CCC2(CC1)C[C@@H](O)c1cc(F)ccc1O2)c1ccc(Cl)c(Cl)c1 19292809 LVMKMEXQIBPQSC-MOPGFXCFSA-N 426.315 4.517 0 40 IJAB CCCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1 19503600 ZOJWQXOBMKNBSE-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 19634329 JBINVYBWEJICGN-LRMJVLKBSA-N 441.549 4.894 0 40 IJAB Cc1nc(C2CCN(C(=O)C3CCCC3)CC2)ncc1C(=O)Nc1ccc(Cl)cc1 19763806 KBMGZKQSFCTLET-UHFFFAOYSA-N 426.948 4.587 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19861038 MFBHCIGNQHKUAR-HXUWFJFHSA-N 449.016 4.863 0 40 IJAB COc1cccc(-c2nnc(CSc3nnc(COc4ccc(Cl)cc4C)o3)o2)c1 19929305 UDOKVABUMJTDGT-UHFFFAOYSA-N 444.900 4.961 0 40 IJAB CCCCNc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccsc12 20516394 ZAQHLYXETPTDJP-UHFFFAOYSA-N 429.571 4.507 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccccc2OCC)n2c1nc1ccccc12 20675940 YAANSEHZMNVKNA-PKTZIBPZSA-N 449.551 4.741 0 40 IJAB C[C@H](Sc1n[nH]c(=O)n1C1CC1)c1nc2cc(Cl)ccc2n1Cc1ccccc1 28189764 XBVZUGDWFUAWFS-ZDUSSCGKSA-N 425.945 4.811 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)NC1CCN(C(=O)c2ccoc2)CC1 31035758 SISQITMVSBVFOC-UHFFFAOYSA-N 434.561 4.523 0 40 IJAB Cc1cc(-c2cc(C(=O)NCc3ccc(Cn4cccn4)cc3)c3c(C)noc3n2)c(C)o1 31156048 AATBVQGJGJSMTR-UHFFFAOYSA-N 441.491 4.583 0 40 IJAB CCn1c(=O)c2ccccc2n2c(COc3ccc(Cl)cc3Cc3ccccc3)nnc12 31556790 KJCMEKADTNWANO-UHFFFAOYSA-N 444.922 4.887 0 40 IJAB COC(=O)COc1ccc2ccccc2c1-c1c(OCC(=O)OC)ccc2ccccc12 35577729 AGVBNFDTLFAABM-UHFFFAOYSA-N 430.456 4.764 0 40 IJAB O=C(OCc1c(Cl)cccc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 36092257 GKKJSWHQVVLNIT-YKLJGAPNSA-N 442.298 4.662 0 40 IJAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2cccc3ccccc23)cc1)C(=O)O 37018981 IKPBDTCDYUYIPO-FCFCDCELSA-N 434.517 4.929 0 40 IJAB COc1ccc(CNC(=O)Nc2cc(-c3ccsc3)ccc2NC(C)=O)cc1OC 38490189 NCEWKMXBTJACSS-UHFFFAOYSA-N 425.510 4.712 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)o2)cc1 39762563 INMKFFVSAVXHER-UHFFFAOYSA-N 428.448 4.558 0 40 IJAB COc1ccc(-c2noc(C[S@@](=O)Cc3ccc(Cl)cc3Cl)n2)c(OC)c1 58169295 UHHKHURDWKHNLT-HHHXNRCGSA-N 427.309 4.510 0 40 IJAB O=C(N[C@H](c1ccc2c(c1)OCCO2)C1CC1)N1CCC(CCc2ccc(O)cc2)CC1 58171496 YLHXZHKPEQAOPP-VWLOTQADSA-N 436.552 4.669 0 40 IJAB O=C1CC[C@H](Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CN1 58305489 KSZBCPHZEJIBOK-ZDUSSCGKSA-N 445.013 4.816 0 40 IJAB FC(F)(F)Oc1ccc(NC(=S)Nc2ccc(I)cc2)cc1 71761659 ZOZADYSSWKSOFM-UHFFFAOYSA-N 438.212 4.999 0 40 IJAB NC(=O)Cc1cc(Br)c(-c2ccc(NC(=O)Cc3ccccc3F)cc2)s1 72305555 ZEIZQMFUQRPTLE-UHFFFAOYSA-N 447.329 4.526 0 40 IJAB Cc1cc(C)nc(Nc2ccc([C@H]3CCCN(C(=O)CCOc4cccc(F)c4)C3)nc2)n1 72353421 CVFMUORFCYWHGJ-IBGZPJMESA-N 449.530 4.546 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)CCC2CCCC2)C1 72396017 DIHFUYZKAZGGFD-AREMUKBSSA-N 437.584 4.552 0 40 IJAB Cc1cnn([C@@H]2CCN(Cc3ccccc3)C2)c1NC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F 89702550 KAYDJACMHYIYFE-HMXCVIKNSA-N 436.506 4.659 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)CC3CCCCC3)CC2)on1 100743930 FBAJLIKPNSBNGF-BGYRXZFFSA-N 439.604 4.866 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 103718003 GVZQGDJDHPLULH-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB O=C(NCC(c1ccccc1)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 169451502 KEATWBZRPJNOQE-UHFFFAOYSA-N 448.566 4.883 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O 205680370 OWSBCXJEQBFYNW-WOJGMQOQSA-N 431.897 4.518 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220372970 AMLAVBFKGWBJJE-AWEZNQCLSA-N 426.991 4.554 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 222491580 PELXRKPKFKFKAL-XMMPIXPASA-N 434.967 4.577 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 222809067 GRLSOSKILGTRFF-GOSISDBHSA-N 430.976 4.831 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222813137 YGLGFROWYVUCIR-LJQANCHMSA-N 445.003 4.976 0 40 IJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 222973844 DFZJPWDZKWPTJI-QGZVFWFLSA-N 444.329 4.590 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2C)cc1 224311588 CYBZGQYZRALNLB-SFHVURJKSA-N 440.540 4.759 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cccc(F)c1 224799923 BXBULBGJAZHWKO-UHFFFAOYSA-N 440.496 4.910 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1 225027113 NHHLBFJSXNVJSW-VWLOTQADSA-N 436.596 4.884 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 225198856 XSEQKZNWXXAOQW-LJQANCHMSA-N 428.548 4.662 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225635048 UGSJSPPOSKJFES-VWLOTQADSA-N 448.994 4.885 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 245231879 LQYMXUQRAHDLAB-PUGCJFAASA-N 448.007 4.904 0 40 IJAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5c(OC)cccc5[nH]4)C3)o2)cc1 257258148 KSNYIZVBYNWOIY-GOSISDBHSA-N 445.519 4.784 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc4cc(F)ccc4[nH]3)C2)o1 257338688 YYNJJCQTUFEEOQ-KRWDZBQOSA-N 433.483 4.914 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408686544 RUEGXXAVLFIVPX-IRXDYDNUSA-N 431.319 4.726 0 40 IJAB O=C(NC1CCCCC1)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408692596 QGBSSVGGGFYZOU-UHFFFAOYSA-N 425.330 4.759 0 40 IJAB CC(C)c1ccc(OCC(=O)N(C)Cc2nnc(-c3ccccc3)o2)c(Br)c1 408714465 RHFIKBNZAKFRNP-UHFFFAOYSA-N 444.329 4.660 0 40 IJAB CCOc1cc(CNc2ccc(OC)cc2)cc(I)c1OCC 409113297 HJFORPKUKLVKNU-UHFFFAOYSA-N 427.282 4.709 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 409139088 MFURJWDUQVDDQL-UHFFFAOYSA-N 440.540 4.839 0 40 IJAB Cc1cc(Br)ccc1NC(=O)Cn1nc(COc2ccccc2C)oc1=S 409175622 TVPZBAWNOQVFLT-UHFFFAOYSA-N 448.342 4.803 0 40 IJAB C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CC(n4ccnn4)C3)c2C1 500525134 WWTCZNPSIVJISE-CTBJKRMSSA-N 435.531 4.646 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3ccccc32)c1)N1CCc2[nH]c3ccccc3c2C1 506513452 RKMUROCFTQSPCX-UHFFFAOYSA-N 436.515 4.961 0 40 IJAB CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(C)=O)cc1OCC 507676581 GVEIMEHMCFPLHN-JOCHJYFZSA-N 441.568 4.970 0 40 IJAB CC(C)[C@@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)c1nncn1C 672109994 LCNBPUHWIJYFAA-JOCHJYFZSA-N 437.494 4.688 0 40 IJAB CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CN1CCC(c2c[nH]c3ncccc23)CC1 1657735649 KCFFUUXCUXKOPM-UHFFFAOYSA-N 431.367 4.708 0 40 IJAB COC(=O)CSc1nnc(COc2cccc3ccccc23)n1-c1cccc(Cl)c1 924674 IMXJQGVIFGMKRF-UHFFFAOYSA-N 439.924 4.918 0 40 IJAB O=C1C(Cl)=C(N2CCc3ccccc3C2)C(=O)N1c1cc(C(F)(F)F)ccc1Cl 1276518 OAJSZURXHCVHAG-UHFFFAOYSA-N 441.236 4.741 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1353070 QDXZXMBDICFCOV-HXUWFJFHSA-N 425.916 4.703 0 40 IJAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1cccc(Cl)c1)=N2 1399096 LHBWMVSBWHZMHN-LJQANCHMSA-N 443.956 4.905 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)N1CCCC1 1425832 FFNXWIYISIQWGH-LFIBNONCSA-N 448.953 4.743 0 40 IJAB CN(C(=O)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1)c1ccccc1 1953826 MJWYTYSEXVGHQY-UHFFFAOYSA-N 437.927 4.527 0 40 IJAB Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2=O)c1 2032208 OAWXNRMQVKMIOI-HXUWFJFHSA-N 436.920 4.577 0 40 IJAB CCCCc1cc(=O)oc2cc(OC(=O)CNC(=O)OCc3ccccc3)c(Cl)cc12 2370919 UWRHIOLOSKDJSD-UHFFFAOYSA-N 443.883 4.621 0 40 IJAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CC)NC(=O)OC(C)(C)C)c(Cl)cc12 2376279 GSGBLZDQXFHGBU-INIZCTEOSA-N 437.920 4.998 0 40 IJAB CCCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)cc1 2399728 MFCCBVCSTFTHBN-UHFFFAOYSA-N 425.437 4.521 0 40 IJAB biogenic O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1c[nH]c2ccccc12 2911325 KXBOFKMGBSTLPM-UHFFFAOYSA-N 425.517 4.845 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1 6136569 SILYQBDYHFJSNT-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB CC1CCN(c2ccc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)cc2)CC1 8774288 UUPWFWGYEDHWHL-UHFFFAOYSA-N 437.609 4.890 0 40 IJAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccccc4)cc3n2)cc1 8831203 ZHGVPEVRBNZVAX-SDNWHVSQSA-N 441.560 4.818 0 40 IJAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)cc1 8922490 RTSZNFQPLBTQNJ-HHHXNRCGSA-N 429.516 4.525 0 40 IJAB COc1c(C(=O)NC(=S)Nc2cc(C)ccc2O)cc2ccccc2c1Br 9064809 NIIOEGREFCIRNU-UHFFFAOYSA-N 445.338 4.752 0 40 IJAB Cc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1ccc(F)cc1 9135003 QSFNQNVIMJIVIC-UHFFFAOYSA-N 429.377 4.818 0 40 IJAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4Cl)s3)CC2=O)cc1 9199272 YUSCLKVDTYCLEY-AWEZNQCLSA-N 426.929 4.527 0 40 IJAB O=C(Nc1ccccc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9237010 FUDKXAZTKXHHRO-UXHICEINSA-N 447.951 4.996 0 40 IJAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4ccccc4c3)c2)cc1 9364882 XVAQPAUENVTPCW-UHFFFAOYSA-N 446.528 4.926 0 40 IJAB COc1ccc(NC(=O)c2cnc3nc(SCc4ccc(Cl)cc4)nn3c2C)cc1 9435745 YHHHSGYPIPXREQ-UHFFFAOYSA-N 439.928 4.639 0 40 IJAB COc1ccc(-c2cc(NC(=O)CNC(=O)c3ccc4ccccc4c3)ccc2OC)cc1 9537403 WAIDKCXTEFJMBF-UHFFFAOYSA-N 440.499 4.893 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 9540251 JYWAETXBJOQTJO-DEOSSOPVSA-N 436.511 4.753 0 40 IJAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)cc1F 9632158 KTCNWCVZFIFVKW-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1ccco1 9633227 GVAKWTVTVNAVBA-UHFFFAOYSA-N 426.856 4.598 0 40 IJAB Cc1nc(COc2ccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cs1 9782359 NJUBHPSNIOMESL-NRFANRHFSA-N 436.533 4.779 0 40 IJAB O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)N1CCN(c2ccccc2O)CC1 10262761 DTDXZBSWDFSROQ-FQEVSTJZSA-N 446.576 4.599 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NC4CCCCCC4)cc3C[C@H]2C)cc1 10326428 PTVMPMYKHITBQU-GOSISDBHSA-N 426.582 4.588 0 40 IJAB Cc1c(Cl)ccc2sc(N(CCCn3ccnc3)C(=O)COc3ccccc3)nc12 10586057 VFHGYKZDGLJOSH-UHFFFAOYSA-N 440.956 4.957 0 40 IJAB Cc1ccc2[nH]c(CCC(=O)N3CCC(C(=O)c4nc5ccccc5s4)CC3)nc2c1 12116248 NXEYKLZBNQSFAF-UHFFFAOYSA-N 432.549 4.535 0 40 IJAB Cc1cc(=O)c(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)nn1-c1ccccc1Cl 12529402 HZCMJDWSBRKAAY-UHFFFAOYSA-N 447.926 4.523 0 40 IJAB CCOc1ccc(C(=O)c2ccccc2C(=O)Nc2nc3ccccc3[nH]2)cc1OCC 12578114 VFGZLMLBXGRWHJ-UHFFFAOYSA-N 429.476 4.844 0 40 IJAB Cc1cccc(N2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@H]2C)c1 12630670 FANPYBKYEYLWDK-BKMJKUGQSA-N 441.575 4.594 0 40 IJAB Cc1ccc([C@H](NCC(=O)Nc2ccccc2C(=O)NC2CC2)c2ccccc2)cc1C 12792161 SEWYOTYWKNPJPT-AREMUKBSSA-N 427.548 4.513 0 40 IJAB O=C(CCSCc1cc2c(cc1Br)OCCO2)Nc1ccccc1F 12900435 KIEXPTSUQGZICT-UHFFFAOYSA-N 426.307 4.621 0 40 IJAB C[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 13129186 GKQVOVGQFMPTCY-SFHVURJKSA-N 444.487 4.790 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1 13512137 DCMCROZLRTYEOB-UHFFFAOYSA-N 438.509 4.617 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 13736488 HZNKCARBOCXEOG-UHFFFAOYSA-N 443.580 4.507 0 40 IJAB COc1cc(C(=O)OCC(=O)NC2CCCCCC2)ccc1OCc1ccc(Cl)cc1 14360760 WIOPNUNCRGTLDM-UHFFFAOYSA-N 445.943 4.923 0 40 IJAB CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)Nc3nccs3)no2)cc1 15673702 NRRZZJIGSWZZGI-ROUUACIJSA-N 438.597 4.893 0 40 IJAB biogenic,in-vitro Cc1oc(-c2cccc(Cl)c2)nc1Cn1nnc(C(=O)Nc2ccc(F)c(F)c2)c1C 16991720 KXFHHTZRKLLUJY-UHFFFAOYSA-N 443.841 4.782 0 40 IJAB COc1ccccc1CC(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2Cc1ccccc1Cl 19461704 TURXHJCKBLRICN-OAQYLSRUSA-N 437.971 4.966 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19696206 WZPYENRMPBLBRN-JOCHJYFZSA-N 432.568 4.508 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@H]4CCCN(Cc5ccccc5C)C4)ccc23)n1 19742751 UBBUDCKUKRELRA-NRFANRHFSA-N 426.568 4.961 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1Br 21595934 BQPMGQKQEYJLJO-UHFFFAOYSA-N 444.354 4.831 0 40 IJAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1OCC 22072006 WSXBOYBNIMNTMR-UHFFFAOYSA-N 435.524 4.604 0 40 IJAB O=C(C[C@@H]1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1ccccc1C(F)(F)F 23382357 FZIQIUDFNKGGRM-LJQANCHMSA-N 442.441 4.914 0 40 IJAB CCCCc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 24607661 QYKTZLIWOYFTLV-UHFFFAOYSA-N 438.524 4.983 0 40 IJAB COc1ccc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1OCc1ccncc1 24749161 OOHURGLSKPQPAJ-VWLOTQADSA-N 448.519 4.568 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1cccc(Cl)c1 25985834 FWIDOYOAJFCGPN-UHFFFAOYSA-N 430.913 4.537 0 40 IJAB Cc1nc(CSc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cs1 27336234 BZOGAQNVCPYWCK-FQEVSTJZSA-N 427.595 4.904 0 40 IJAB O=P(O)(O)[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 27987250 ZBFIECHQJCYUBK-OAQYLSRUSA-N 425.450 4.567 0 40 IJAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N1C(=O)c1ccccc1 28206893 WCKRXWBSCGMYNR-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB Cc1c(C(=O)N2CCC(c3nnc4ccccn34)CC2)oc2ccc(Br)cc12 29029493 IVTJGPKBFKYZAL-UHFFFAOYSA-N 439.313 4.566 0 40 IJAB CCOc1ccc(-c2nc(COC(=O)CCCn3c(=O)oc4ccccc43)cs2)cc1 32708086 UCEJVKRQEJRLCE-UHFFFAOYSA-N 438.505 4.640 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)n2C)c1 33064384 ITMLAOXMRSOJBQ-UHFFFAOYSA-N 434.565 4.762 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)cc1 33249337 SNUAIODJOCTQTK-UHFFFAOYSA-N 428.941 4.656 0 40 IJAB Cc1cccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1C 35399654 WELBRYTXUUQABU-UHFFFAOYSA-N 436.515 4.655 0 40 IJAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3ccc(Cl)cc3)cc(=O)n2o1 41077221 RYOHOHYLDZDXSQ-UHFFFAOYSA-N 444.274 4.734 0 40 IJAB Cc1cc(C)cc(N(Cc2c(F)cccc2Cl)S(=O)(=O)c2cccn3cnnc23)c1 49404958 TWCNDWOKFDLBGO-UHFFFAOYSA-N 444.919 4.534 0 40 IJAB CCCOCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 51330893 DXANMQUWEPSFFH-UHFFFAOYSA-N 430.595 4.817 0 40 IJAB O=C(Nc1cccc(NC(=O)N(Cc2cccnc2)C[C@H]2CCCO2)c1)c1cccs1 58289448 PSDUUTWXTHBRGQ-HXUWFJFHSA-N 436.537 4.609 0 40 IJAB CCOc1ccccc1-c1nc(Cn2ccn3nc(-c4cccs4)cc3c2=O)c(C)o1 64775030 VSOCSWRTQVUGBJ-UHFFFAOYSA-N 432.505 4.635 0 40 IJAB O=C(Cn1cnc2c(-c3ccc(Cl)cc3)csc2c1=O)Nc1cc(F)ccc1F 67245997 GORQFYZILKTNBU-UHFFFAOYSA-N 431.851 4.695 0 40 IJAB Cc1nc2cc(NC(=O)[C@@H]3CCCN(Cc4nc(-c5cccs5)no4)C3)ccc2s1 70655804 RXSCEXCCMSKCAN-CQSZACIVSA-N 439.566 4.567 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1nc2ccc(C)cc2[nH]1 72370405 AFMUICXJXQKPNF-MRXNPFEDSA-N 446.576 4.683 0 40 IJAB O=C(C[S@@](=O)Cc1csc(Br)c1)Nc1cccc(Cl)c1Cl 84339064 RQWQAQHVQANZTM-OAQYLSRUSA-N 427.172 4.705 0 40 IJAB CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)ccc12 96231441 VICTXBVJRZSLNH-JOCHJYFZSA-N 430.504 4.799 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 108910571 ZWBOKHRPNXBMBZ-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1ccc(CNC(=O)c2cccc(OCc3ccccc3Cl)c2)c(OC)c1OC 219842013 XMXRQWHWSCVSRC-UHFFFAOYSA-N 441.911 4.875 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222659577 KRZWFFPPZVGOOY-SFHVURJKSA-N 430.976 4.831 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc2ccccc2c1)S(C)(=O)=O 222776002 ISFANXMOKQEXOG-UHFFFAOYSA-N 444.984 4.664 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223132285 MAMJZSRSZZNYAY-INIZCTEOSA-N 435.395 4.910 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 223438462 XZAZRHQGCPYMGV-QFIPXVFZSA-N 442.575 4.852 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 223817379 OJURLUMIXFEVNU-QFIPXVFZSA-N 448.579 4.922 0 40 IJAB COc1ccc(CN(C(=O)CSc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224046688 BRLDNEUPCJNSQP-IBGZPJMESA-N 440.609 4.572 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 224280702 MOZOAAAGFXLDLZ-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224354483 JAQXKPMWDJNIQA-FQEVSTJZSA-N 436.980 4.656 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccccc3)cc2)cc1 224536419 QOTJFOZMLQKLCI-KRWDZBQOSA-N 426.563 4.915 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 224560642 JQCWNFYXJVSHLZ-INIZCTEOSA-N 444.940 4.855 0 40 IJAB Cc1ccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224846066 IYNNUXRAGQONIL-AREMUKBSSA-N 446.566 4.841 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 225159709 HNCSKLOHICXXES-OALUTQOASA-N 430.976 4.668 0 40 IJAB O=C(c1ccc(NC(=S)NCCSCc2ccccc2F)cc1)N1CCCCC1 225414380 KQQIXOLWOZAJNJ-UHFFFAOYSA-N 431.602 4.672 0 40 IJAB COc1ccc(CN2CCC(Cc3cccc(-c4cccnc4)c3)(C(N)=O)CC2)c(C)c1C 257279789 OIEMEUKORMEXLL-UHFFFAOYSA-N 443.591 4.684 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)CCc3ccccc3)CC2)n1 257286373 PLIAFLPNUCPVFA-AFARHQOCSA-N 443.595 4.627 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)COc3ccc(F)cc3F)o2)c1 257302192 SBWPHOUMXWGATD-NRFANRHFSA-N 442.462 4.685 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n(C)n1 257314232 UVYKQKARRWTLDG-QGZVFWFLSA-N 426.948 4.796 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Br)cc1OC 260766275 JMLXFKAZLBTNQU-QQGDVQBRSA-N 448.386 4.841 0 40 IJAB COc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)cc1 408614497 CYIYZEXNZBVXCP-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C)c(C)c3)[C@](O)(C(F)(F)F)[C@@H]2C1 409362262 UNRDDSJWSHTXGR-RADWXHQJSA-N 440.506 4.984 0 40 IJAB CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)/C(=C(/[O])OC)C(C)C 1560405331 GCNVEUXWADJKFP-UHFFFAOYSA-N 448.547 4.955 0 40 IJAB CC(C)(C)c1ccc([C@@H](O)CNC(=O)c2nn(-c3cccc(F)c3)c3c2CCCC3)cc1 1631199895 KIHLVFJBIMCNFD-QHCPKHFHSA-N 435.543 4.651 0 40 IJAB Cc1cc2cc(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1C 878968 XEWORGVZSFDUTC-AUSIDOKSSA-N 449.620 4.762 0 40 IJAB COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)cc(OC)c1 928915 CHTJWUQBFXTTSN-LBPRGKRZSA-N 429.567 4.564 0 40 IJAB COc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 1327551 XNZPDDYXNDEUNR-UHFFFAOYSA-N 445.494 4.953 0 40 IJAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(F)cc2F)n2c1CCC2 1567820 OTRMMUGEINSHRS-UHFFFAOYSA-N 449.498 4.649 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3cccc(F)c3)cccc2c1=O 2656548 LKULNWRRIAYPPF-UHFFFAOYSA-N 431.419 4.703 0 40 IJAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1sc2cc(F)ccc2c1Cl 3445779 GNWIKMMMWFCCCB-UHFFFAOYSA-N 431.872 4.927 0 40 IJAB CO[C@@H]1OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4946589 CVWJHEJDZRHTCM-JVYGEBFASA-N 434.532 4.745 0 40 IJAB CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1 6600896 REIDWAOCEBPGRM-UHFFFAOYSA-N 431.536 4.786 0 40 IJAB O=C(CN1CCC[C@H]1c1cccs1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8704182 QSZKAJJYJIHVLR-IBGZPJMESA-N 449.532 4.505 0 40 IJAB COc1ccc(CN(C(=O)COc2ccccc2C(=O)Nc2ccccc2)C2CC2)cc1 8748552 OLRHQNVXOYKGFR-UHFFFAOYSA-N 430.504 4.518 0 40 IJAB CCCCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789009 TVKYAQJUIQZBQP-DFBJGRDBSA-N 435.955 4.653 0 40 IJAB biogenic Cc1nc(-c2cccc(NC(=O)c3nn(-c4ccccc4Cl)c(C)cc3=O)c2)cs1 8900907 QQELNCNCZZLDDY-UHFFFAOYSA-N 436.924 4.879 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)s2)cs1 8901544 IDJJFHIRBUUTCE-UHFFFAOYSA-N 431.970 4.890 0 40 IJAB COc1cccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1OC 8959250 ZFSCXHZTONKZJY-UHFFFAOYSA-N 440.540 4.754 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 9379110 JMPXBXGJSIFPNH-IBGZPJMESA-N 449.605 4.950 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c(C)n1CC(F)(F)F 9390029 HAMWJKKOFLVUMA-UHFFFAOYSA-N 448.397 4.552 0 40 IJAB Cc1cc(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)c(C)n1Cc1cccs1 9620497 GWQGEFJHBZEVKJ-HNNXBMFYSA-N 448.639 4.632 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 10010439 JJJOYLDUQHDPOV-UHFFFAOYSA-N 447.966 4.779 0 40 IJAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1Cc1ccccc1 12040666 KDAGEHUNQNXNMA-UHFFFAOYSA-N 431.460 4.535 0 40 IJAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c(OC)c1 12419993 CJMLZUCDSNOLFC-HNNXBMFYSA-N 427.453 4.744 0 40 IJAB COc1cccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)c1 13009926 FEVHHZSOPYOMHO-UHFFFAOYSA-N 429.484 4.675 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1Cl)CC2 13058266 MMKUJTLBRBQKJR-RUZDIDTESA-N 436.939 4.943 0 40 IJAB CN(C)c1ccc(C(=S)N2CCN(C(=S)Nc3cccc4ccccc34)CC2)cc1 13496921 HGCFGHDMWOYPIE-UHFFFAOYSA-N 434.634 4.596 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C[C@@H]2CCCO2)cc1Cl 13512489 VDZBSFUEYJEIQU-INIZCTEOSA-N 446.960 4.718 0 40 IJAB Cc1c(C)c2ccc(OCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(C)c2oc1=O 13592655 HZYRJBHXUTXWFJ-UHFFFAOYSA-N 438.911 4.591 0 40 IJAB O=C(/C=C/c1ccco1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 13957464 HCFWDYZPAAPLPJ-VAWYXSNFSA-N 435.911 4.547 0 40 IJAB O=C(CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(Br)cc1 14195459 NFHBBMKUJROZOX-UHFFFAOYSA-N 443.172 4.517 0 40 IJAB Cc1ccc(OCc2nc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cs2)cc1 16260273 VRGZOVGQUBWHGF-FQEVSTJZSA-N 436.533 4.779 0 40 IJAB CCCC(=O)Oc1cccc(/C=C2\N=C(c3ccc(Br)c(C)c3)OC2=O)c1 16637255 HBRZMFLUAXMWEL-PDGQHHTCSA-N 428.282 4.808 0 40 IJAB CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 16741930 WHNUUGAOFRPXPA-QFIPXVFZSA-N 436.577 4.629 0 40 IJAB COCc1ccc(OC)c(CN2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 19116850 HNGDPBPZJFOKSJ-GOSISDBHSA-N 434.462 4.549 0 40 IJAB Cc1ccc2c(CC(=O)N3CCC[C@]4(CCC(=O)N4)[C@H]3c3ccc(F)cc3)coc2c1C 19221725 JMUDUULHLMNSHW-FTJBHMTQSA-N 434.511 4.744 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)CC(C)(C)C)C1 19528871 HZFKSGNUIDIEHH-MHZLTWQESA-N 436.596 4.696 0 40 IJAB O=C(c1cccnc1Sc1ccccc1)N1CCN(Cc2nc3ccccc3s2)CC1 23982491 KSTHWFRVHSAOGL-UHFFFAOYSA-N 446.601 4.801 0 40 IJAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Oc3ccccc3Cl)cc1)C2=O 24837254 FZEULLLVYVBRJW-NPMXOYFQSA-N 441.915 4.572 0 40 IJAB CC(=O)N1[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)CS[C@@H]1c1ccc(C)cc1 27118167 XXUVPSTZJDJBAG-TZIWHRDSSA-N 437.392 4.623 0 40 IJAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 30752081 CEVCAOIQBZPONP-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(Cc2ccccc2)CO4)cc1OC 30822689 VYBILCMAKGPOCJ-UHFFFAOYSA-N 429.472 4.829 0 40 IJAB O=C1Nc2c(Cl)cccc2[C@]12CC(O)=Nc1c2cnn1-c1ccc(C(F)(F)F)cc1 32069664 BIPGBHRYEPIXRE-IBGZPJMESA-N 432.789 4.774 0 40 IJAB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(OCC)c2)SC1=S 32751901 CQCXYAXRJIYTRI-UVTDQMKNSA-N 428.373 4.634 0 40 IJAB O=C(CSc1nc(-c2ccco2)nc2ccccc12)Nc1ccccc1N1CCCC1=O 32868695 NOKBDGRCPKBTNR-UHFFFAOYSA-N 444.516 4.747 0 40 IJAB COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2nc(O)c2cc(C)ccc23)c1 33251547 XBPJBVPZWYIEGA-UHFFFAOYSA-N 427.507 4.562 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@H]2C(=O)Nc1ccc(C(F)(F)F)cc1 49550272 QSXGVHZSSQQZHD-KRWDZBQOSA-N 444.413 4.887 0 40 IJAB C[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488067 DVFVKZNLFSOROF-ZDUSSCGKSA-N 433.986 4.594 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCC1=CCCCC1)C(=O)OC2 62001585 XHJKFNVRLNOUPN-CXUHLZMHSA-N 427.541 4.655 0 40 IJAB biogenic Cc1cc(C)n(-c2ccc(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc2)n1 65575282 SBWUAOWJEKZVDY-HSZRJFAPSA-N 431.536 4.557 0 40 IJAB Cc1cn2cc(NC(=O)Cc3c(C)nn(-c4ccc(Cl)c(Cl)c4)c3C)ccc2n1 69443543 PUGMWHQQSNNTAL-UHFFFAOYSA-N 428.323 4.933 0 40 IJAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 72346108 OAOPCDCRFFGULQ-KRWDZBQOSA-N 445.954 4.809 0 40 IJAB Cc1cc(-c2cncnc2)cc([C@H]2CCCN(C(=O)c3ccc4nc(C)sc4c3)C2)n1 72353690 PGSIYTOKKRGZNY-SFHVURJKSA-N 429.549 4.785 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)COc2ccc(F)cc2)n1 72372660 ZGBOYVKOBAKIIC-FQEVSTJZSA-N 426.517 4.780 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@H]2CC=CCC2)C1 72391075 CUJDJJJMMZYZFR-DCFHFQCYSA-N 434.555 4.698 0 40 IJAB COC(=O)C[C@@H](c1ccccc1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115053 FFFYYHNUZCGYDJ-IBGZPJMESA-N 446.455 4.575 0 40 IJAB biogenic CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2c[nH]nc2-c2ccc(F)cc2)S1 96117231 GEKRGMOLZUIUON-HNAYVOBHSA-N 441.532 4.722 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 113964818 KXSZTUDIUWYBLU-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223107939 NDQBYPOAXAIGJN-NRFANRHFSA-N 433.017 4.743 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 223312268 DOYSKYBIHGXMCW-RLWLMLJZSA-N 446.566 4.923 0 40 IJAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 223416539 YOOQEDSEJVJLCK-DNQXCXABSA-N 444.560 4.706 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1Cc1ccco1 223452920 LYTLVOXKUOYQHM-RPWUZVMVSA-N 443.576 4.709 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(C)cc1 223780118 DFEUYBQTCPXECG-GOSISDBHSA-N 433.017 4.825 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223888950 XZTGROMTRXBEST-HXUWFJFHSA-N 440.559 4.769 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1ccccc1C(C)(C)C 224172427 FRBVOTHZKWAPHC-UHFFFAOYSA-N 432.520 4.923 0 40 IJAB CN(c1ccc(Cl)c(C(=O)NCCCc2ccccc2)c1)S(=O)(=O)c1ccccc1 224335022 ALDAXFSXPZDDJD-UHFFFAOYSA-N 442.968 4.528 0 40 IJAB CCN(Cc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1)S(=O)(=O)c1ccc(C)cc1 224458286 YFKHOCYLEYUTEK-FQEVSTJZSA-N 448.588 4.797 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1C 224693834 ACJLIRXGNJFJDI-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224912639 XDOZMHUBMSQTAQ-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1Br 224943857 UVLAWRHIIZNWBI-OALUTQOASA-N 427.371 4.668 0 40 IJAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1)Nc1ccccc1 225501464 UOXVKFFRYFFPBR-ZEQRLZLVSA-N 445.592 4.609 0 40 IJAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917074 GTFHAEHUNGIXGQ-INIZCTEOSA-N 437.569 4.611 0 40 IJAB Cc1cc(OCC(=O)Nc2cc(Br)c3nc(N)sc3c2)ccc1Cl 226312362 FTYJICOYGITPCV-UHFFFAOYSA-N 426.723 4.620 0 40 IJAB CO[C@H]1CC[C@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccccn2)CC1 257301019 RWOSPIYHEPBYPN-HZCBDIJESA-N 430.552 4.581 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260915128 CPWZWASXOPKLDV-ZEQRLZLVSA-N 442.625 4.686 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc(Cl)c1 408695233 OPIFXERLQLMCEN-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CC(C)C1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 409060027 UTEBBAVMLSSQPG-QHCPKHFHSA-N 448.485 4.887 0 40 IJAB CCCCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409311212 DWRYEUKGNXCOIZ-UHFFFAOYSA-N 443.396 4.804 0 40 IJAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1OC 514112865 KTBJWZNIFCFWDB-NRFANRHFSA-N 437.565 4.911 0 40 IJAB CC(=O)c1csc(C(=O)N2CCN(C(=O)c3cc(C(C)=O)cs3)c3ccccc32)c1 558272021 QNYKUYBPYINYBB-UHFFFAOYSA-N 438.530 4.522 0 40 IJAB Cc1cc(N2CCSCC2)ccc1NC(=O)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 589730759 VXNVNRZHWVODDY-OAQYLSRUSA-N 449.979 4.946 0 40 IJAB Cc1oc2c(c1C(=O)N1CCCCNC(=O)c3cc(Cl)ccc3OCCC1)CCCC2 643558623 RVHPRPHKLFEUIQ-UHFFFAOYSA-N 444.959 4.555 0 40 IJAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N=c3cc[nH]cc3)ccc21 643576364 ZBDQELCIXDTVTB-UHFFFAOYSA-N 436.600 4.531 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1O 915829 PSBWYFPJSWJTEK-UHFFFAOYSA-N 446.532 4.688 0 40 IJAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1nc2ccccc2s1 1107614 NCPBAWNNSWSXSK-UHFFFAOYSA-N 447.339 4.840 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1 1357304 XSZKSCPCTWTYQL-QHCPKHFHSA-N 448.592 4.910 0 40 IJAB CC(C)c1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(F)c4)C3)n2)cc1 1359979 HMCZWBZJTMHSMU-SFHVURJKSA-N 429.517 4.567 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)cc1 1360086 RMCYTMMGMPELSF-HXUWFJFHSA-N 425.554 4.737 0 40 IJAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2092269 VHZYQIJYCPREIK-VLIAUNLRSA-N 443.540 4.825 0 40 IJAB biogenic CCOc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1 2337782 LKWGPOUTSADDGM-UHFFFAOYSA-N 445.548 4.767 0 40 IJAB CCCCCCNC(=O)c1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12 2410804 PUVPHBTUAFJZFU-UHFFFAOYSA-N 433.531 4.859 0 40 IJAB CC(C)CCn1c(N)c(C(=O)N[C@H](C)CCc2ccccc2)c2nc3ccccc3nc21 2410840 MMYAEEMHUNYQQT-GOSISDBHSA-N 429.568 4.964 0 40 IJAB Cc1cc(C)c(C(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1C 2617305 QBYWEGKOCQWJDH-UHFFFAOYSA-N 431.488 4.560 0 40 IJAB O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc(Br)cc1 2632342 PDELNOOMQLHWLI-UHFFFAOYSA-N 430.323 4.876 0 40 IJAB COc1cc(CN(C)CC(=O)NC(c2ccccc2)c2ccccc2)ccc1OC(F)F 2649813 URIRZTXPTLIRJX-UHFFFAOYSA-N 440.490 4.634 0 40 IJAB CSc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)cc1 3636682 WKEGHPPADQSAQE-FOIQADDNSA-N 438.574 4.801 0 40 IJAB CCOC(=O)c1c(NC(=O)CN2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)sc2c1CC[C@@H](C)C2 4056412 RFPUDJTYKWVUIJ-YPCHGGDPSA-N 432.630 4.889 0 40 IJAB CC1CCN(c2ccc(NC(=O)c3ccc(Cn4nnc5ccccc54)cc3)cc2)CC1 8193607 UOBXYZLTHVXMIV-UHFFFAOYSA-N 425.536 4.968 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)COc1ccc(C2SCCCS2)cc1 9244833 RPOWSGPUKADQTG-UHFFFAOYSA-N 447.578 4.515 0 40 IJAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)[C@@H]1C 9284554 WTLMTPUQLRATSR-JXXFODFXSA-N 439.556 4.558 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NCc1ccco1 9509031 PHRIYAXERSUOJC-INIZCTEOSA-N 436.512 4.523 0 40 IJAB Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1F 9583373 WVFHCQKKXAPTFK-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 10119419 HSSIICPXXABPIC-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB Cc1cc(C)c2oc(C(=O)N(Cc3sccc3C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 12062449 UMOJUIPDAIKPDK-QGZVFWFLSA-N 431.579 4.557 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cc(C(C)C)n[nH]3)cc2n1 12087920 RRHVYHYQSVQYCP-QGZVFWFLSA-N 434.466 4.524 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C)N1C(=O)c2ccccc2C1=O 12384992 WVYOPITZNFHVDY-IUKKYPGJSA-N 439.515 4.650 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)c1 12759797 KIMDKRROLHJJTG-FDDCHVKYSA-N 430.552 4.753 0 40 IJAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)ccc21 12788116 BCGSVZRGYXTCCP-FLUIGGAXSA-N 432.303 4.730 0 40 IJAB O=C(N[C@H](CCCc1ccccc1)c1ccccc1)c1ccc(N2CCCS2(=O)=O)cc1 12794686 YRTVPTCNMZMSSF-RUZDIDTESA-N 448.588 4.721 0 40 IJAB COc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc1 13009928 KPPGUSFVYXLRQM-UHFFFAOYSA-N 429.484 4.675 0 40 IJAB O=S(=O)(c1ccc(-c2csc(Cc3nc4ccccc4s3)n2)cc1)N1CCCC1 13102138 LQPYMLZRWPMWMU-UHFFFAOYSA-N 441.603 4.795 0 40 IJAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)NCc3ccccc3)CC2)cc1 13149092 BIHFBGQMGKUMTE-UHFFFAOYSA-N 437.559 4.747 0 40 IJAB O=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)NCc1ccc(F)cc1 13512679 RWBLQHDODXBOEY-UHFFFAOYSA-N 444.944 4.954 0 40 IJAB O=C(NCc1ccc(Cl)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579429 BUFLWCXJEUVOBK-UCQKPKSFSA-N 429.907 4.909 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)c(C)c1 13870582 RRILGDYWIDZEEO-OAHLLOKOSA-N 430.961 4.956 0 40 IJAB Cc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)c1 15629187 IZPDVKBVWHSKJM-UHFFFAOYSA-N 427.595 4.742 0 40 IJAB O=C1CS[C@@H](c2ccc(Cl)cc2)N1N1C(=O)CS[C@@H]1c1ccc(Cl)cc1 17141651 JODCNIPMCHXUTK-HDICACEKSA-N 425.362 4.757 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4cc(C(C)C)no4)C3)noc2n1 19521979 IROMWRUTXFPPAD-GFCCVEGCSA-N 436.434 4.935 0 40 IJAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20104093 VCJIZRXOVBAERK-QFIPXVFZSA-N 442.968 4.803 0 40 IJAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1cc(-c2cccs2)on1 21786027 FIOYXNIFJWWATO-UHFFFAOYSA-N 439.518 4.729 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1cccs1 22387015 RWODPAXKIIVWNB-UHFFFAOYSA-N 438.933 4.683 0 40 IJAB COc1ccc(-c2nnc(SCc3nnsc3Cl)n2-c2ccc(OC)cc2)cc1 23280280 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40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1 13133220 CWHQJMLMAVSUQA-UHFFFAOYSA-N 436.942 4.528 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)Nc1nc2ccc(NC(C)=O)cc2s1 13843208 UFKMVAPDRJAGJC-UHFFFAOYSA-N 434.315 4.587 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N(Cc1ccccc1)Cc1ccco1 14197871 QREMJDDIYIWOCB-UHFFFAOYSA-N 445.548 4.589 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccs2)n1-n1cccc1 15882515 CDFWSRAIKRLASS-UHFFFAOYSA-N 429.958 4.812 0 40 IJAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)cc(Br)c3O)S2)cc1 16161857 GCHHTPXFTGNKLY-CQYSBYMNSA-N 439.762 4.970 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1 17043619 OLHPAOCOXHLPOF-UHFFFAOYSA-N 443.575 4.531 0 40 IJAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 17206740 RLMQNFNZLATLBQ-UHFFFAOYSA-N 446.532 4.994 0 40 IJAB CNC(=O)[C@@H](C)Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1 19298227 OVDMLFGPQWKTCZ-CYBMUJFWSA-N 441.523 4.641 0 40 IJAB O=C(C[C@H]1C=CCC1)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373293 AEQLHVPYHNPRIJ-PZJWPPBQSA-N 425.536 4.954 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccc(C)s2)C1 19528612 LOXNGBMYFAAQRK-AREMUKBSSA-N 447.604 4.720 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCCN3Cc3c(C)nn(C(C)C)c3C)nc21 19741235 GEPMUUMBPFAPJY-QFIPXVFZSA-N 438.620 4.596 0 40 IJAB Cc1ccccc1CN1CCC[C@@H](c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)C1 19765483 BANHWKKKIDUKLC-JOCHJYFZSA-N 432.543 4.542 0 40 IJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 19931624 KDMOXDYDRJUYJX-JOCHJYFZSA-N 440.565 4.666 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cc(C)cc(C)c2)S1(=O)=O 20063496 XMJUKEWXSRWDIR-UHFFFAOYSA-N 432.545 4.871 0 40 IJAB COc1cccc(CNC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)c1 20274300 PXQBCHMSOWKILC-OAQYLSRUSA-N 448.910 4.987 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1 21580150 POYVDHGPODNEDD-UHFFFAOYSA-N 446.532 4.764 0 40 IJAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCCC2)o1 21659814 SBHCXIULMJRJDZ-GOSISDBHSA-N 444.329 4.572 0 40 IJAB CCn1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)c(=O)c2cc(Cl)ccc21 22235049 WDFXZIVAJORCKM-UHFFFAOYSA-N 440.908 4.928 0 40 IJAB COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)c1 23157855 WASKJAUQSQILTM-JOCHJYFZSA-N 448.592 4.858 0 40 IJAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 24819989 FZRJXSGHAALYBU-AWEZNQCLSA-N 431.323 4.562 0 40 IJAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N[C@H]1CCSc2ccccc21 25147811 KPVSERQLODJXHI-INIZCTEOSA-N 433.455 4.867 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1cccc(OCc2ccc(F)cc2)c1 26787846 NAUOTDSQVAZBLQ-KRWDZBQOSA-N 433.483 4.581 0 40 IJAB Cc1ccc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 28231785 OTXBLKVUSSTNRT-OAHLLOKOSA-N 449.931 4.672 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnnn2-c2cccc(C)c2)c2ccccc2)c1 28611775 AWYPWUWVOAJBCN-JOCHJYFZSA-N 443.532 4.645 0 40 IJAB O=C1Nc2ccc(Cl)cc2[C@]12CC(O)=Nc1c2cnn1-c1ccc(OC(F)(F)F)cc1 32097181 MUWRORNMVIBYPS-IBGZPJMESA-N 448.788 4.654 0 40 IJAB Cc1ccc(C2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@@](O)(C(F)(F)F)C2)cc1 32101160 IFKYNVSPIIFKOR-QFIPXVFZSA-N 434.458 4.693 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccccn3)nn1-c1ccc(Cl)cc1)C2 32105635 UMQSWANQMDMZNT-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB CCOc1ccccc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C 33089213 NBBFZFISLGUQHN-GFCCVEGCSA-N 427.298 4.532 0 40 IJAB CCOc1cc(/C=C2/SC(=N)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C 33419743 LONDKDNJXWGQQD-XDHOZWIPSA-N 446.956 4.952 0 40 IJAB COc1ccc(CNC(=O)Nc2ccccc2NC(=O)c2cccc(Cl)c2)cc1OC 36709665 XBRVQCJUNGZTFB-UHFFFAOYSA-N 439.899 4.931 0 40 IJAB O=C1c2ccccc2NC2(CCN(CC3CCCCC3)CC2)N1c1ccc2c(c1)OCO2 40156415 BUWANSXRECJLHV-UHFFFAOYSA-N 433.552 4.860 0 40 IJAB COC(=O)c1ccc(CSc2nnc(NC(=O)C3(c4cccs4)CCCC3)s2)o1 42379329 VYIWKNCJHQMLCF-UHFFFAOYSA-N 449.579 4.722 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)cc1C 57487708 NOEKPNXMDOJXCD-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB O=C(NC1CCCCC1)C1CCN(C(=O)NCc2ccccc2Oc2ccccc2)CC1 63322617 JRHKKTFWCVZWHA-UHFFFAOYSA-N 435.568 4.849 0 40 IJAB COc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3)c3ccc(Cl)cc32)c1 68713033 AARKGALSERYCIW-RUZDIDTESA-N 435.907 4.664 0 40 IJAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1 69188431 ZUNNLZYGTPBIRV-ZMZPIMSZSA-N 429.294 4.903 0 40 IJAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(NC(C)=O)c2)C12CCCC2 71280325 IPQYELWXHPOYEP-QHCPKHFHSA-N 433.552 4.936 0 40 IJAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)Nc2ccccc2C(C)C)CC1 95442249 LEMADNIMVZBMMU-OAQYLSRUSA-N 429.948 4.527 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220431358 JNTFDLKRCBVUFW-NSHDSACASA-N 435.760 4.748 0 40 IJAB CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699263 YIBCUVDPRRLRMA-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1OC 222578436 VEKZNRXCZWBWCO-JBBXEZCESA-N 448.386 4.841 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 222624911 AXKXFUYAJYYEKL-JTSKRJEESA-N 432.967 4.786 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 222904254 BKDDLMGFSDEWBU-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222916040 UUJNWSCOIOMHSZ-SFHVURJKSA-N 438.930 4.755 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 223094826 KKQTYQYFKCYANN-NRFANRHFSA-N 426.626 4.870 0 40 IJAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1C(C)C 223341615 ZNJJFHVNXVLGTJ-CQSZACIVSA-N 438.977 4.643 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223861515 MENSENQWKVJSTM-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2Cl)cc1 224235487 RBNVWPANOTZGDY-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224816727 IFFDXAMCZBWFBO-IBGZPJMESA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224912602 XDOZMHUBMSQTAQ-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 225420898 LKTOEYSKHMYWDR-HSZRJFAPSA-N 440.584 4.531 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 225659621 UVVXMQNBPSPRAJ-VGSWGCGISA-N 448.966 4.888 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 225671543 YBPRBFZOTHEPMO-HXUWFJFHSA-N 445.003 4.834 0 40 IJAB COc1ccccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257229320 FXPZRESYMZTIMF-SFHVURJKSA-N 440.927 4.712 0 40 IJAB COc1cccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4ccn(C(F)F)n4)C3)c2)c1 257265220 LXUCYUUZNMPLJE-QGZVFWFLSA-N 426.467 4.677 0 40 IJAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3ccncc3)CC2)on1 257278291 OBQVSFXWHZLUGF-UAPYVXQJSA-N 433.556 4.916 0 40 IJAB CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NC3CCCCCC3)n2)CC1 260717835 PVYPBLFPASDWGT-IBGZPJMESA-N 444.693 4.958 0 40 IJAB Cc1nc2c(n1C(C)C)CN(Cc1cnn(C(C)C)c1)CC21CCN(CC(C)C)CC1 306124784 BZJQMJMLPQJGRN-UHFFFAOYSA-N 426.653 4.555 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC)S(C)(=O)=O 408630179 OWEXENPCOZJFGD-UHFFFAOYSA-N 449.576 4.782 0 40 IJAB CC(C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 409024442 YFIFVXRADFMMOL-VCHYOVAHSA-N 448.903 4.941 0 40 IJAB Cc1ccccc1CN1CCC(Cc2ccccc2-c2cccnc2)(C(=O)N(C)C)CC1 585166196 XLHVWHNNNLTSHQ-UHFFFAOYSA-N 427.592 4.970 0 40 IJAB COc1ccc([C@H](NC(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)C(C)C)cc1 1083103396 XMWGZGZHKRWCFG-TUHNPXOFSA-N 437.628 4.997 0 40 IJAB CN(C)c1cccc(OCC(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1 2037836311 YYFPSHNDBQIPDY-QFIPXVFZSA-N 436.943 4.606 0 40 IJAB O=C(c1ccc2ccccc2c1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12 624394 BIZAVDBSYQQDLP-UHFFFAOYSA-N 442.478 4.931 0 40 IJAB COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)cc1 752793 GBYUIYLYSPXSIP-UHFFFAOYSA-N 430.439 4.525 0 40 IJAB COc1ccc(OC)c(-c2csc(N(C[C@H]3CCCO3)C(=O)C3CCCCC3)n2)c1 881068 CUKWXDBNFZFYEG-GOSISDBHSA-N 430.570 4.920 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 904544 XYOGDZVXLQZUKT-KRWDZBQOSA-N 442.544 4.710 0 40 IJAB COc1cc(-c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc(OC)c1OC 2214007 KAXRAJGTQITKGJ-UHFFFAOYSA-N 437.308 4.852 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c1 2235641 LQUJQKUHKLDONL-KPKJPENVSA-N 431.945 4.614 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1)N(c1nnc(CC(C)C)s1)C3=O 2413147 HBNJIGDHMOXAJO-HXUWFJFHSA-N 431.517 4.901 0 40 IJAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)s1 2422861 ATRXMAAYEBFAOM-LJQANCHMSA-N 435.480 4.732 0 40 IJAB O=C(/C=C/c1cccc(C(F)(F)F)c1)OCc1cc(=O)n2c(n1)sc1ccccc12 3350369 JTWKUKIZZJVGAR-CMDGGOBGSA-N 430.407 4.685 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@H]4CCCC[C@H]4C)ccc3c2=O)cc1 3361632 IULGYIXLBBGZFD-ZHRRBRCNSA-N 435.520 4.851 0 40 IJAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cccc(Oc3ccccc3)c2)C1=O 3405414 WMTTWPXBJXRLMP-DEOSSOPVSA-N 449.894 4.538 0 40 IJAB CCCCCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 3627238 WEQBFJYHBRBBQI-UHFFFAOYSA-N 444.597 4.929 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c(C)c1 4310160 SYBAWCURQZZXKU-UHFFFAOYSA-N 448.589 4.655 0 40 IJAB O=C(CN(C(=O)c1csnn1)c1ccc(C2CCCCC2)cc1)NC1CCCCC1 4964710 NSOPJQVLYCGHMZ-UHFFFAOYSA-N 426.586 4.682 0 40 IJAB COc1ccc(NCC(=O)Nc2ncc(Cc3cccc(Br)c3)s2)cc1 6161561 ZNPGXRGDEQYEQB-UHFFFAOYSA-N 432.343 4.556 0 40 IJAB Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)C1 8624058 XBHGCICNMKKZTP-VQIMIIECSA-N 426.442 4.745 0 40 IJAB biogenic,in-vitro Cc1ccccc1-n1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1cccnc1 8725814 GREOVDZGZPPUNE-QFIPXVFZSA-N 441.560 4.750 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(-c2ccc(Cl)cc2)o1 8843837 BZINTEOERPKUSA-UHFFFAOYSA-N 443.883 4.975 0 40 IJAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)C1CCCC1 9127424 ILIOUFDIEALSHW-UHFFFAOYSA-N 428.554 4.782 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(F)c(F)c1 9225804 XWPTXFBOPMZZPQ-HSZRJFAPSA-N 440.446 4.584 0 40 IJAB Cc1c(CC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c(=O)oc2cc(O)c(Cl)cc12 9410542 VFPQVJMTLMVUQR-UHFFFAOYSA-N 440.927 4.878 0 40 IJAB CC(C)CCn1nc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2c1=O 9613344 UEPNVCCQBPWGJP-UHFFFAOYSA-N 436.512 4.958 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccccc1 10060026 HUIAYYYLQUKNAC-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB O=C(NCCCCOc1ccccc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 11079064 CSCSSRYFXBBQFE-UHFFFAOYSA-N 426.520 4.582 0 40 IJAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C 11565957 SGTFKQISIOKWFM-UHFFFAOYSA-N 445.322 4.579 0 40 IJAB COc1ccccc1C(=O)N[C@H](Cc1ccccc1)c1nn(CC(C)C)c2ncccc12 12236299 BJTKCRQUYNDCEV-JOCHJYFZSA-N 428.536 4.810 0 40 IJAB Cn1ccnc1[C@H](NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccc(F)cc1 12539774 GLNNADFGLOJBMR-HSZRJFAPSA-N 433.458 4.797 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1ccc(C(C)(C)C)cc1 12824657 PLNBOFDNULCHHZ-MRXNPFEDSA-N 434.627 4.662 0 40 IJAB O=S(=O)(N[C@H](c1ccc(F)cc1)c1cccs1)c1cccc(Br)c1 12976511 WUGQPRAKARPFHS-QGZVFWFLSA-N 426.332 4.718 0 40 IJAB Cc1cc(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(C)n1C[C@H]1CCCO1 13141838 IYVIQSHNKVHIDD-LJQANCHMSA-N 445.515 4.948 0 40 IJAB O=C(Cc1ccc(NC(=O)c2ccccc2Br)cc1)NCc1cccs1 13716698 DVZHSMFNRHFKLX-UHFFFAOYSA-N 429.339 4.622 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13806439 KRABEFAWQGNOTJ-QHAWAJNXSA-N 440.833 4.669 0 40 IJAB Cc1cc(C)nc(O[C@@H](C(=O)O)[C@@](OCC(C)C)(c2ccccc2)c2ccc(F)cc2)n1 13893188 XCUYKALSSARVQE-WIOPSUGQSA-N 438.499 4.681 0 40 IJAB O=c1c2ccccc2nc(SCc2nc3ccccc3n2C(F)F)n1C[C@H]1CCCO1 14902732 ZGTWOAMEZWGGOO-CQSZACIVSA-N 442.491 4.613 0 40 IJAB NC(=O)CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1 16046075 ZERIMHHIOWHFHA-UHFFFAOYSA-N 437.528 4.727 0 40 IJAB C[C@H](NC(=O)c1ccccc1F)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 16891133 ZMUYOBKNTITZLC-SBUREZEXSA-N 441.547 4.708 0 40 IJAB COc1cc(NC(=S)NC(=O)/C=C/c2ccccc2)ccc1NC(=O)c1cccs1 17101540 OKRWWQXUQQYWTH-FMIVXFBMSA-N 437.546 4.535 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 18210436 ZBUGVSRIXXTQOJ-KBXCAEBGSA-N 430.386 4.524 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)c2ccncc2)C1 19528701 BZFDLFSCPPENDF-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(Cc2cnc(C(C)C)nc2)C1 19529190 NBKJAODBAGNJKE-AREMUKBSSA-N 448.636 4.899 0 40 IJAB COc1cccc(CNc2cc(CC3CCN(Cc4cnc(C)s4)CC3)nc(C)n2)c1 19758861 LECLTOLLVSIBDN-UHFFFAOYSA-N 437.613 4.625 0 40 IJAB CC(C)CNC(=O)c1cc([C@@H]2CCN(C(=O)CCc3ccc(F)cc3)C2)nc2ccccc12 19761079 HOFLRIJKZIWRAC-HXUWFJFHSA-N 447.554 4.708 0 40 IJAB CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1nc2ccccc2s1 20053122 OXNBFJOAEPXYOT-UHFFFAOYSA-N 435.534 4.973 0 40 IJAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 22382607 HDSHWXWCBNMOBR-GOSISDBHSA-N 440.446 4.687 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2cc(C)ccc2C(C)C)c(NC(=O)COC)c1 22846024 GDTSEKVGYXICRX-UHFFFAOYSA-N 448.585 4.526 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc2nc(C)n(-c3ccc(F)cc3)c(=O)c2c1 23143932 RHXSFVSTVMZZJQ-UHFFFAOYSA-N 437.858 4.748 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 24923833 AROROMLUCWEDJC-IBGZPJMESA-N 426.398 4.667 0 40 IJAB CNC(=O)c1ccc(CN(C)C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)cc1 25045577 RCUHQHTYBHMRQL-UHFFFAOYSA-N 446.334 4.599 0 40 IJAB CC(C)c1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 26781384 GRXJTADCJJQQRC-MHZLTWQESA-N 444.619 4.957 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(-n3cccc3)n2Cc2ccccc2)c(C)c1 28534744 WHCACWOPEQHVNT-UHFFFAOYSA-N 431.565 4.773 0 40 IJAB CCn1c(=O)c2ccccc2n2c(CSc3nccn3-c3ccccc3C(C)C)nnc12 29436002 NVDVGDAZUPLNKR-UHFFFAOYSA-N 444.564 4.666 0 40 IJAB Cc1ccc(-n2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2C(F)(F)F)cc1 29563080 MUNRUQRBGSFIRH-UHFFFAOYSA-N 442.485 4.594 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)s2)ns1)c1cc(-c2cccs2)on1 32593572 XQGFSSSVCLOZCC-UHFFFAOYSA-N 439.341 4.998 0 40 IJAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1 32907291 VPQXRECOUUQAEE-SFHVURJKSA-N 434.561 4.997 0 40 IJAB CC(=O)c1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)cc1Br 33720148 WOECJCDITPQZEO-UHFFFAOYSA-N 446.322 4.547 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=S)Oc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1 34882788 SQVJTNRHCSAEOY-MRXNPFEDSA-N 440.528 4.997 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3ccnn3-c3ccc(F)cc3)c3c(C)nn(C)c3n2)cc1 36616355 SAUHATGVBOLLJD-UHFFFAOYSA-N 440.482 4.829 0 40 IJAB CCc1nn2c(ncc3c(=O)n(CCc4ccccc4OC)ccc32)c1-c1ccc(F)cc1 40396746 TXWFURNAZRJXEU-UHFFFAOYSA-N 442.494 4.664 0 40 IJAB Cc1c(C(=O)N2CCC[C@@H](c3nnc(-c4ccccc4F)s3)C2)cnn1-c1ccccc1 42380137 CYBMEXDASDCFIQ-QGZVFWFLSA-N 447.539 4.858 0 40 IJAB CCc1cccc(-n2nnc(C(=O)NCCc3ccc(Cl)cc3)c2-c2cccnc2)c1 49003757 JXKWGWWHWYCOCL-UHFFFAOYSA-N 431.927 4.518 0 40 IJAB COc1cc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)cc(OC)c1OC 49548541 WCPHWTGUGPQKNG-INIZCTEOSA-N 427.888 4.734 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccccc1 57487817 IVZDLKNAYAPFRI-UHFFFAOYSA-N 427.938 4.831 0 40 IJAB Cc1ccc(Cl)cc1Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12 57524122 AMQMDDGEYDPSFW-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cnc2scc(-c3cccc(OC)c3)n2c1=O 64787965 IXMLWOUPHNVEGQ-UHFFFAOYSA-N 433.533 4.809 0 40 IJAB CC(C)c1nccn1-c1cccc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 72378902 LUVHBBXQJAVDDJ-IBGZPJMESA-N 427.552 4.821 0 40 IJAB COc1ccc(-c2nc(CC(=O)Nc3nc(-c4cccnc4)cs3)cs2)cc1OC 72405692 CKTVLUMKXWOEAP-UHFFFAOYSA-N 438.534 4.527 0 40 IJAB COc1ccc([C@H]2c3cnn(C(C)(C)C)c3NC3=NC(=O)N(c4ccc(F)cc4)[C@@H]32)cc1 78546669 FVQVAWZSAUIDSB-VQTJNVASSA-N 433.487 4.751 0 40 IJAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1cccc(C[S@@](=O)C2CCOCC2)c1 78814017 PTVAELPAGOBPEP-OFJJUDJNSA-N 434.989 4.993 0 40 IJAB O=C(CN1[C@@H]2CC[C@@H]1CC(O)(c1ccco1)C2)N1c2ccccc2Sc2ccccc21 100129012 OAGYOQJFPVVJPZ-QZTJIDSGSA-N 432.545 4.924 0 40 IJAB O=C(Nc1cccc(Br)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 101105309 WJNQQPRSUOOQJA-IJKBLAIYSA-N 435.753 4.628 0 40 IJAB CC(C)CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 103715741 JWIQZROUEVSZPR-MRXNPFEDSA-N 445.357 4.866 0 40 IJAB CCc1ccc(N(CCCC(=O)NCCCc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 222649441 MPOKECAJXHVPHL-UHFFFAOYSA-N 444.641 4.668 0 40 IJAB CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223190088 KCCQSUUWXKDSCJ-XMMPIXPASA-N 438.930 4.755 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223194582 QTZCVZHTQOYWMC-SFHVURJKSA-N 427.759 4.743 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 223433926 KUKLTTPEOQJATN-QFIPXVFZSA-N 428.548 4.543 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c(C)c1 223864626 TXMUONQRSIWIHM-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224869314 FILHMMGMSMDVDV-QGZVFWFLSA-N 434.939 4.582 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224964442 AHJMBAWNFWGKGB-RUZDIDTESA-N 446.591 4.841 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 225006013 BDBCNKDUPNCDLF-HXUWFJFHSA-N 432.564 4.725 0 40 IJAB CCc1ncc(CN2CCC(CCc3ccnc(NC(=O)c4ccc(F)cc4)c3)CC2)cn1 257210490 BUWJDQDZKZERTL-UHFFFAOYSA-N 447.558 4.670 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)C2CCCC2)CC1 257213987 CJYQVVBIQVEKMW-IYARVYRRSA-N 442.625 4.858 0 40 IJAB CCOc1ccc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cn1 257251529 JRCUHBJFXMEVHB-NZQKXSOJSA-N 436.552 4.652 0 40 IJAB Cc1ccc(Nc2cc(C)nc([C@H]3CCCN(C(=O)c4cnc(N(C)C)nc4C)C3)c2)cc1 257311380 UJERSYJWNWEGHR-FQEVSTJZSA-N 444.583 4.626 0 40 IJAB Cc1ccsc1CN1CCC[C@H]1c1cc2nc(C)c(CCC(=O)NC(C)C)c(C)n2n1 257315164 VAEYEDIXEUYPIG-NRFANRHFSA-N 439.629 4.510 0 40 IJAB Cc1cccc2nc(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(Cl)c5)o4)C3)cn12 257340609 ZGWIGYBSYKIXHY-SFHVURJKSA-N 434.927 4.895 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260937234 PRPSHKGWOBFMKK-LJQANCHMSA-N 442.625 4.551 0 40 IJAB CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](SCC(=O)C(=O)O)[C@@H](O)CCCC(=O)O 299888403 IBQMGZLNUJDKJY-HIOGNNFSSA-N 438.586 4.553 0 40 IJAB O=C(NC1CCCCCC1)c1nc([C@@H]2CCCN2C(=O)c2ccccc2)n2ccccc12 306126341 DTAREZQITYVHOG-QFIPXVFZSA-N 430.552 4.764 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)/C=C/c2ccc(C)cc2)cc1OC 408570074 YLYFHXFKDJVOHQ-FYWRMAATSA-N 444.531 4.637 0 40 IJAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC 408587259 SPIWFJYOVSMBQB-UHFFFAOYSA-N 433.313 4.761 0 40 IJAB CCCc1nc(S/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)O)n[nH]1 408632210 ORZYFACLZBQOEF-PTNGSMBKSA-N 433.331 4.528 0 40 IJAB O=C(COC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1)c1ccccc1 408697519 KAFBPRQTTOHMAR-UHFFFAOYSA-N 435.842 4.767 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(Sc4ccccc4)cc3)C2=O)c1 409093954 BWPMWOURACEZBL-PXLXIMEGSA-N 443.528 4.678 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 409242905 WQTVMGSXJOSWEI-LDADJPATSA-N 429.314 4.639 0 40 IJAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Cl)c2Cl)cc1 409259266 YIHUIMRIAYGVHX-UHFFFAOYSA-N 429.369 4.642 0 40 IJAB CC(C)c1ccc(CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)cc1 643565638 LBFABQWMCQPREY-UHFFFAOYSA-N 445.563 4.964 0 40 IJAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCC3CC3)ccc21 643571140 ZLFJQBHFGMFURF-UHFFFAOYSA-N 448.611 4.541 0 40 IJAB CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(OC)c(OC)c1 951947 QNUZDQZKKGQUSS-UHFFFAOYSA-N 431.286 4.935 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(C)cc1 2203786 BOQRQNBFMNQZCW-UHFFFAOYSA-N 444.564 4.634 0 40 IJAB CCCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C)C2 2751733 QCCGVVDZKJCISV-CQSZACIVSA-N 431.554 4.638 0 40 IJAB Cc1cc(C)cc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c1 2797135 JMOAWBGFBJQUCG-UHFFFAOYSA-N 436.475 4.919 0 40 IJAB O=C(COc1c(Br)cc(Br)c2cccnc12)Nc1ccccc1 3245278 WUQNNGROWFVXPL-UHFFFAOYSA-N 436.103 4.777 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(F)cc1 3292687 ZUTJUDGMVZQZDG-UHFFFAOYSA-N 441.434 4.534 0 40 IJAB CCOc1ccccc1[C@H]1SC[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=S)N21 3330767 HCLAQHDYWHXUDQ-CRAIPNDOSA-N 449.395 4.596 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccncc1 3351442 XQVAWCFSWRGRJA-NSHDSACASA-N 437.356 4.571 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2ccccc2F)ccc1C 3492043 MECCIOCEMCPWNE-UHFFFAOYSA-N 427.497 4.706 0 40 IJAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(Br)cc3)C2=O)cc1 8400783 PGLRVPUYJJAAJS-DEDYPNTBSA-N 436.309 4.641 0 40 IJAB S=C1N[C@@]2(CCS1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12 8741889 ZUFRAGCJQDPYPI-VQIMIIECSA-N 446.395 4.658 0 40 IJAB CC(C)(C)c1cc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)n(-c2ccccc2)n1 8825024 UVROJRXGAJNGHZ-UHFFFAOYSA-N 447.322 4.667 0 40 IJAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c1 9238231 LDDYAFVIPBSTHU-NHCUHLMSSA-N 427.533 4.651 0 40 IJAB COc1cc(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)cc(OC)c1OC 9413610 YEVQOCBAVCOXPI-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@H]2c1ccncc1 9463149 FWYMMNDRTOANLJ-YADHBBJMSA-N 431.858 4.678 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1 9465937 ZFDFWNBFPGCASD-UHFFFAOYSA-N 441.881 4.793 0 40 IJAB O=C(Cc1cccs1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 9518538 ZGPKKVAXQLCZKK-UHFFFAOYSA-N 434.473 4.699 0 40 IJAB COc1ccc(-c2cc(-c3nnc(SCc4cccc5ccccc45)n3N)[nH]n2)cc1 9541633 WHXXZTPARHTSRQ-UHFFFAOYSA-N 428.521 4.503 0 40 IJAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)Nc3ccccc3C)[C@H]2c2cccs2)cc1 9602119 FOKFCRHEGSECSC-CYFREDJKSA-N 448.544 4.641 0 40 IJAB O=c1c2ccccc2nc(SCc2nnc(-c3ccco3)o2)n1-c1ccc(Cl)cc1 10091470 GLXRCAHBTZSPIT-UHFFFAOYSA-N 436.880 4.974 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2cc(C)cc(C)c2)cc1 10449731 SIGIRMFUQUBLPH-OAQYLSRUSA-N 448.588 4.785 0 40 IJAB Cc1cc(-c2cncnc2C2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)on1 12154466 ZUEVTXWFYJFMJC-UHFFFAOYSA-N 431.418 4.870 0 40 IJAB CCCC(=O)Nc1c(S(=O)(=O)c2ccc(OC)cc2)c(C)c(C)n1Cc1ccccc1 12321998 JANSMUOUBAEOTQ-UHFFFAOYSA-N 440.565 4.733 0 40 IJAB O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12765499 YAWDTYBKDNATAE-UHFFFAOYSA-N 431.414 4.664 0 40 IJAB CCOC(=O)c1sc2nc(/C=C/c3cc(Cl)c(OCC)c(OC)c3)[nH]c(=O)c2c1C 13069803 ULADAUMBHAUCNW-BQYQJAHWSA-N 448.928 4.701 0 40 IJAB CCOC(=O)C1=C(NC(=O)Cc2ccc(Cl)c(Cl)c2)Nc2ccccc2N=C1C 13132804 KPOJURCAAOIEHP-UHFFFAOYSA-N 432.307 4.645 0 40 IJAB COc1cc2c(cc1OC)[C@@H](C)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC2 13577158 JLKISVAFSCNBQH-GFCCVEGCSA-N 442.865 4.934 0 40 IJAB CCOc1ccc(N2C(=O)N(Cc3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1 15826594 NINAOQGBRNNCNG-UHFFFAOYSA-N 426.469 4.560 0 40 IJAB COc1ccc(C[C@H](N[C@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccc(OC)cc2)cc1 16694981 OIVBKIFJXRMZRF-OSPHWJPCSA-N 429.520 4.575 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCC[C@@H](C)C4)nc23)cc1 17306504 MVKWGGMLUCTZNT-GOSISDBHSA-N 447.535 4.665 0 40 IJAB CN(C)c1ccc(C(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3ccncc3)CC2)cc1 19084731 JKJIBGILHOKJLT-UHFFFAOYSA-N 443.595 4.922 0 40 IJAB CC(=O)Nc1cccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)o2)c1 19929267 WTCOPJUACVFBIS-UHFFFAOYSA-N 427.873 4.691 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 20461225 ZWOMKJFMOHFYFV-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1 20488363 ANKJUFICRKREKB-HSZRJFAPSA-N 440.540 4.673 0 40 IJAB Cc1cn2c(=O)cc(COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2s1 20859434 MBLVPRMMRPFEBD-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)Nc1ccccc1C(F)(F)F 24929083 PNQPDJPTMSHANG-LBPRGKRZSA-N 425.838 4.925 0 40 IJAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C2SCCCS2)c1 27131282 GQEKVABZEYQGNF-UHFFFAOYSA-N 428.000 4.621 0 40 IJAB COc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(O)c(OC)c2)N(c2ccc(C)cc2)C3=O)c1 31811615 DTVOQZIZCYEELR-RUZDIDTESA-N 441.487 4.858 0 40 IJAB CCc1c(C)sc2c1c1nc(-c3ccccc3)nn1c(=O)n2CC(=O)c1ccccc1 32106478 NGVZNVJHXHSAGE-UHFFFAOYSA-N 428.517 4.526 0 40 IJAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)NCc1ccc(F)cc1Cl 32578952 DBIBVZYJIOOSNV-UHFFFAOYSA-N 437.858 4.891 0 40 IJAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1cccc(Cl)c1C 32891510 SXORDELTYBSVDB-UHFFFAOYSA-N 427.957 4.904 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1OC 32895205 JUKRWNFKCOQILB-GOSISDBHSA-N 433.464 4.786 0 40 IJAB CCc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)cc1 33068178 JFINBKVSAFTHFK-UHFFFAOYSA-N 428.492 4.788 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cccc(F)c4)o3)C2=O)o1 33401091 JFESONXCFBCBNP-VCHYOVAHSA-N 427.409 4.702 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccn1 35289665 KOGUSMGWWHKSEF-AREMUKBSSA-N 435.527 4.782 0 40 IJAB COC(=O)C[C@@H](O)C[C@H](O)/C=C\c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 35317626 BOCZYIUKFAQNLG-NRHNMFRMSA-N 425.500 4.717 0 40 IJAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(C(C)C)cc3)nnc12 35528751 HMOGJIDVRBMTNI-UHFFFAOYSA-N 437.569 4.601 0 40 IJAB COc1ccc(CC(=O)Nc2cnc(C)n2-c2nc(-c3ccccc3)cs2)cc1OC 35682902 VKNCESKVNQTQGY-UHFFFAOYSA-N 434.521 4.503 0 40 IJAB CCOc1ccc(-c2csc(-c3cc(NC(=O)Cc4ccc(F)cc4)n(C)n3)n2)cc1 35683038 VUWKZNUIYBBONA-UHFFFAOYSA-N 436.512 4.930 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 36067587 QLQNTSIMNAJBSN-RTWAWAEBSA-N 437.005 4.788 0 40 IJAB Cc1cc(C)n(-c2cccc(NC(=O)COc3ccc(C4SCCS4)cc3)c2)n1 40134057 KGXNSKVCQPKOHO-UHFFFAOYSA-N 425.579 4.985 0 40 IJAB CN(C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H](c1ccccc1)c1ccccn1 40134788 JKXHFRWEYGAMKY-DEOSSOPVSA-N 447.966 4.835 0 40 IJAB COc1ccc(CCC(=O)N[C@H](c2ccc(F)cc2)[C@@H]2CCCO2)cc1Br 40156952 RAJZVSCUXXWRNG-PZJWPPBQSA-N 436.321 4.566 0 40 IJAB COc1ccc2nc(NC(=O)c3sc(N(CCC(C)C)C(C)=O)nc3C)sc2c1 40287534 FCSQGQRZOKVXCL-UHFFFAOYSA-N 432.571 4.721 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)cc1 40717329 IARDHYSAVONHOK-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)N[C@@H](C)c2ccc(F)cc2)cc1 44170462 HCISKCKMAAHMBS-HNNXBMFYSA-N 432.542 4.512 0 40 IJAB COc1ccc(NC(=O)c2ccc(O[C@@H](C)c3ccccc3)nc2)cc1N1CCCC1=O 48331950 ZGJIMBCESCGZQB-KRWDZBQOSA-N 431.492 4.609 0 40 IJAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1C)c1ccccc1 67209057 SRIVVXVOHMUFMO-UHFFFAOYSA-N 435.574 4.901 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n(C(C)C)c(=O)c2[nH]1 67236159 DTRPZZMVVWUEBN-UHFFFAOYSA-N 425.341 4.652 0 40 IJAB O=c1c2sccc2nc(SCc2cc(F)ccc2F)n1CCCN1CCCCC1 71327638 BUBDYQBBQSZIKL-UHFFFAOYSA-N 435.565 4.905 0 40 IJAB C/C(=C\c1ccccc1)CN(C)Cc1nc(C)c2c(n1)N(Cc1ccccc1)C(=O)CC2 72371007 XNYVTSFTQDBINH-CAPFRKAQSA-N 426.564 4.800 0 40 IJAB Cc1nc(Cl)cc(N2CCC[C@H]2c2nc(Cc3ccc(Br)cc3)no2)n1 95394833 PEUSJJPMEIZKDA-AWEZNQCLSA-N 434.725 4.516 0 40 IJAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(Cl)cc2)c1 96335964 YWQCCTCTBDBCCY-NZQKXSOJSA-N 447.874 4.987 0 40 IJAB O=C(N1CCC[C@@H]1CS(=O)(=O)c1ccccc1)C1(c2ccc(Cl)cc2)CCCC1 96366829 UOZDHGIIRBLNSV-HXUWFJFHSA-N 431.985 4.617 0 40 IJAB CCOC(=O)c1c(-n2c(C)cc(/C=C3\SC(=O)N(C)C3=O)c2C)sc2c1CCCC2 96473220 JYRPKUOKDDRUKV-BOPFTXTBSA-N 444.578 4.877 0 40 IJAB CC(=O)c1cc2c(cc1NC(=O)CC13C[C@@H]4C[C@H](CC(Br)(C4)C1)C3)OCO2 102941420 SZIWQRRYIWADKQ-SUXCYGLUSA-N 434.330 4.680 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C 220260095 YAPAVEOLKFZRST-GJZGRUSLSA-N 443.396 4.642 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220700190 BZTDDWIHFABEDO-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222625018 NOIPAEKKJLCPLN-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223039781 ATWYSIMHOKTTHQ-NRFANRHFSA-N 449.016 4.561 0 40 IJAB CC[C@H](NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223074496 CPQKWLSUZDERLZ-QHCPKHFHSA-N 446.588 4.518 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1cccnc1 223133329 PNMRIXALSKCTPV-XMMPIXPASA-N 449.982 4.647 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 223314734 DSNHFWCSMVTXGC-QFQXNSOFSA-N 446.566 4.923 0 40 IJAB CC(C)OC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223425306 RQYSLOIASKXXIQ-UHFFFAOYSA-N 436.961 4.696 0 40 IJAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCCOC(C)C)c1ccccc1 223483266 HLTUVFNVZVVDSF-XMMPIXPASA-N 428.548 4.627 0 40 IJAB COc1cc2c(cc1S(=O)(=O)NCCSCc1c(F)cccc1Cl)CCCC2 223744896 HNVWOJMGJJBVIM-UHFFFAOYSA-N 443.993 4.578 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 223892004 MQFHYMAPNYZGJP-QGZVFWFLSA-N 446.950 4.642 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1NC(=O)C(C)C 224111655 PLDOWFDDOIBFDQ-FCHUYYIVSA-N 433.581 4.500 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 224211904 GKPHPDLQQUXIPR-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Cc1ccc(CNC(=O)c2cc(N(C)S(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 224341136 BPMNNWRHNGEZDN-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CN(Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccccc1 224405885 UWHKHCLHUOTHIS-UHFFFAOYSA-N 430.529 4.913 0 40 IJAB O=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224554326 KKGVWBADLMCTSJ-UHFFFAOYSA-N 444.553 4.889 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224788126 UVLZMSKIMUTACZ-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB COC(=O)CN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 225068503 UVBGFEHFMAALCI-UHFFFAOYSA-N 439.533 4.530 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)c1 225388186 HAAUFEOWVAVJRG-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225422390 CMVIFOAZYFVGGS-FCHUYYIVSA-N 440.653 4.911 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225751668 GBMZTPRDVOSTPV-XXBNENTESA-N 442.625 4.900 0 40 IJAB C[C@@H]1[C@@H](Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)CCC[C@H]1C 245231881 LQYMXUQRAHDLAB-UPUXDFLWSA-N 448.007 4.904 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(=O)NC(C)C)CCN(C(=O)[C@H]4C[C@@H]4C)CC3)cc2)c1 257210884 BWNVORSMKWOWJO-OFVILXPXSA-N 432.608 4.994 0 40 IJAB COc1ccccc1-c1cccc(CC2(C(=O)NCCOc3ccccc3)CCOCC2)c1 257282911 OVWABPRKNGCKQD-UHFFFAOYSA-N 445.559 4.897 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CCCC2)CC1 257296221 RBTMFYKBACTNBD-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@@H](c2cccc(Cc3ccccc3)n2)C1 257302965 SFEPSJCSAKEFLU-AREMUKBSSA-N 425.532 4.686 0 40 IJAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257314461 UXCATAMBOVDKNJ-LJQANCHMSA-N 438.890 4.991 0 40 IJAB O=C([C@H](c1ccccc1)C1CCCCC1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1 257331276 XSCPIXUAYYPIMP-BKMJKUGQSA-N 431.580 4.716 0 40 IJAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2Cl)ccc1OCC 408587227 SLAJTJWICWUFQS-UHFFFAOYSA-N 433.313 4.761 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)c2cccc(OC)c2)cc1 408624128 FMPYNDGCRWJXKQ-UHFFFAOYSA-N 435.904 4.892 0 40 IJAB CSc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 409027306 GOHHDUYWUOCUIG-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2F)cc1 409094545 FQHYZYOUQAHSRU-UHFFFAOYSA-N 449.349 4.771 0 40 IJAB COc1ccc(Br)cc1C[C@@H]1SC(=O)N(c2ccc(Cl)cc2)C1=O 409144827 LEUQCYHINQGCOF-HNNXBMFYSA-N 426.719 4.922 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409345880 LSORUUIORHVQNW-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB C[C@@H]1OC(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 1542979605 SFKYGYRKFMUHAD-JTMVAAEOSA-N 432.516 4.688 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)cc1 845032 YJBSMVLFICCSJH-UHFFFAOYSA-N 440.425 4.696 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1cc(C)ccc1C 1218840 TUIANXONBNCETF-PDWMJMLSSA-N 441.549 4.812 0 40 IJAB COc1ccc(CNC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)cc1 1332804 IUVOYKGGARGUFV-UHFFFAOYSA-N 439.606 4.865 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2099775 OTAOUUCOAMABDT-FQEVSTJZSA-N 435.476 4.765 0 40 IJAB biogenic Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(O)c1)N(CCCOC(C)C)C3=O 2210613 BTPVPICTCMUBGF-NRFANRHFSA-N 441.911 4.821 0 40 IJAB CCc1nc(SCC(=O)N(C)c2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2219081 ORUXCAFRIIGNQU-UHFFFAOYSA-N 427.595 4.860 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)cs2)c1OC 2420154 WKQUSGMWGRKZFI-LJQANCHMSA-N 448.500 4.633 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(F)c(F)c1 2439018 GBTWQBAVICIYRM-UHFFFAOYSA-N 432.477 4.657 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2Cc2ccco2)cc1 2450312 CLGLSUXLOCNFKH-UHFFFAOYSA-N 447.564 4.692 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(Nc3cccc(C)c3)s2)cc1 2632581 BQZHKIPHDAEAQE-ZDUSSCGKSA-N 427.555 4.668 0 40 IJAB CCCCCCn1nc(C(=O)OCC(=O)c2cccc(Cl)c2)c2ccccc2c1=O 2658969 JGFIHRJMQRSAQL-UHFFFAOYSA-N 426.900 4.670 0 40 IJAB Cc1c(NC(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)c(=O)n(-c2ccccc2)n1C 3219985 PHKFQWQWLOYNID-KGENOOAVSA-N 433.508 4.864 0 40 IJAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)cc1 3328307 RHDYMVUDKQRDLV-UHFFFAOYSA-N 446.941 4.898 0 40 IJAB CCOc1ccccc1N(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 4092914 WYZKCWGRVNYKDD-HSZRJFAPSA-N 433.508 4.520 0 40 IJAB CC[C@@H](C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 6632032 MFWUJRCOPGPCMV-MRXNPFEDSA-N 434.989 4.893 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1 8686261 XBMLCJDMBYXECI-UHFFFAOYSA-N 430.533 4.547 0 40 IJAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NCC1CCCCC1 8720694 YARDKXBKZUHVNT-INIZCTEOSA-N 439.560 4.646 0 40 IJAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCCCC3)c3ccccc32)c1 8796102 KJHYOWMRJNXDHD-UHFFFAOYSA-N 449.620 4.793 0 40 IJAB CCc1ccc2c(c1)[C@]1(Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN31)C(=O)N2 8798567 HPNHTGFEJNSXNI-OZXSUGGESA-N 425.488 4.606 0 40 IJAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846039 HEATURPNZBIQRT-HSZRJFAPSA-N 426.472 4.722 0 40 IJAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccccc1 9124904 QHQBULYWSUOGOQ-INIZCTEOSA-N 429.567 4.765 0 40 IJAB Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccccc3Br)nc12 9151896 WPIWGNATKPTPJI-UHFFFAOYSA-N 432.387 4.966 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239295 ZKFRGWGNDACESA-MSOLQXFVSA-N 447.486 4.566 0 40 IJAB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1 9255689 LJPKWJDVOVOWFL-UHFFFAOYSA-N 436.558 4.684 0 40 IJAB Cc1nc2nc(CC(=O)Nc3ccc(Cl)cc3)nn2c(C)c1Cc1ccccc1Cl 9303827 CHRVGYHHKODAFD-UHFFFAOYSA-N 440.334 4.820 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@@H](C)Sc2nc3c(n2-c2ccccc2)CCCC3)c1 9464585 GUQMBDARBZLEDS-MRXNPFEDSA-N 437.565 4.888 0 40 IJAB COc1cc(-c2nnc(CSc3ncnc4sc(C)c(C)c34)o2)cc(OC)c1OC 9579753 DSENAEZDQUGDCA-UHFFFAOYSA-N 444.538 4.676 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1ccc(N2CCCCCC2)cc1 9593875 CQGHETUWOYQBMZ-UHFFFAOYSA-N 448.596 4.786 0 40 IJAB Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9752770 FSDZMAAGHQKUSS-UHFFFAOYSA-N 434.588 4.712 0 40 IJAB COc1cc(CNC(=O)c2ccccc2OCc2ccccc2Cl)cc(OC)c1OC 9887854 OMIBIRPEXMCUCR-UHFFFAOYSA-N 441.911 4.875 0 40 IJAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cccc3s2)cc1 10220613 CCWNXKITTYQREM-UHFFFAOYSA-N 449.985 4.765 0 40 IJAB COc1ccc(CC(=O)Nc2c(C(=O)c3ccc4c(c3)OCCO4)oc3ccccc23)cc1 10233247 ZINYCMIKICHTAI-UHFFFAOYSA-N 443.455 4.625 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)NCCC3=CCCCC3)cc2)S(C)(=O)=O)c1 10333947 ONNJPKOHCGSDGA-UHFFFAOYSA-N 426.582 4.582 0 40 IJAB COc1ccc(C(=O)COC(=O)c2ccc(COc3ccccc3)o2)cc1Br 10562413 GHRJZPPYHJYVCH-UHFFFAOYSA-N 445.265 4.669 0 40 IJAB CCOc1c(Cl)cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)cc1OC 11250984 LFGDKWUWRDKXDL-UHFFFAOYSA-N 431.838 4.756 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 11666631 DGYIORVYEFFGSJ-ACRUOGEOSA-N 438.405 4.757 0 40 IJAB Cc1cc(OS(=O)(=O)c2cccc3cccnc23)n(-c2ccc(Cl)cc2Cl)n1 11691561 QWBZVVLQPFUYRV-UHFFFAOYSA-N 434.304 4.803 0 40 IJAB CC[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)Nc1cc(C)on1 12106049 RLIUTWDSOVZRRE-IBGZPJMESA-N 433.537 4.664 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)C1CCCCC1 12408202 HBHSBPAOMGZIOV-UHFFFAOYSA-N 432.586 4.875 0 40 IJAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cccc(-n4cccc4)c3)c2)cc1 12541977 CEMHBVWCLXWOJA-UHFFFAOYSA-N 447.516 4.539 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)Cc2ccc3c(c2)CCCC3)o1 12600717 XLMAQQFCCZLAQY-UHFFFAOYSA-N 429.476 4.865 0 40 IJAB C[C@H]1CCCN(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)n2)C1 12759709 BZTHQELGQGOTPY-UONOGXRCSA-N 438.391 4.544 0 40 IJAB C[C@H](Nc1ccc(N2CCOCC2)cc1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12790145 UMDTYZLJAOKVRN-AWEZNQCLSA-N 438.578 4.723 0 40 IJAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1OC 12793451 FXTDTGFKDVCWOU-MBNRZODZSA-N 443.927 4.895 0 40 IJAB CCOc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13025426 ZIYRLXAWBYIENB-QHCPKHFHSA-N 433.508 4.520 0 40 IJAB COc1cc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(C(C)C)cc2)cc(Cl)c1OC 13096158 VSQDQALTNVZMTI-HKUPYCBJSA-N 445.943 4.914 0 40 IJAB O=C(c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCc2ccccc21 13672825 DTSFGKBVKBHAAW-AREMUKBSSA-N 428.557 4.706 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccc(F)cc1 14904530 OGOACDDLEXEMRV-PXKPWODBSA-N 443.503 4.885 0 40 IJAB CCN(CC)CCCOC(=O)c1c(COc2ccc(OC)cc2)oc2ccc(OC)cc12 15319523 ZOBOEVCQBIDOFY-UHFFFAOYSA-N 441.524 4.918 0 40 IJAB Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n1 17013721 VZBFPHQTBLTMAI-UHFFFAOYSA-N 443.960 4.583 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 17095830 OFCFXRKQWJYGRI-UHFFFAOYSA-N 428.488 4.802 0 40 IJAB O=C(NCc1ccc2c(c1)OCO2)c1ccsc1NC(=O)c1csc2ccccc12 17100286 GJDDFTRIGJSBNG-UHFFFAOYSA-N 436.514 4.874 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)Nc1cccc(Cl)c1Cl 17132121 ILKFUUBZCBNWPF-UHFFFAOYSA-N 436.270 4.731 0 40 IJAB Cc1cccc(CN2CCC[C@](Cc3ccc(-c4ccncc4)cc3)(C(=O)NC(C)C)C2)n1 19236184 YNOPVAQXLUOOFQ-MUUNZHRXSA-N 442.607 4.802 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1)C1CCC1 19348941 STTHLGGGRBVDEF-DENIHFKCSA-N 431.502 4.970 0 40 IJAB Cc1cc(C)n([C@H](C)CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)n1 19572718 UNDTUGUDIIJTIX-CQSZACIVSA-N 431.487 4.639 0 40 IJAB CC(C)NC(=O)c1cccnc1[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1 19709388 AQHHTBBSVWXXBS-NRFANRHFSA-N 427.548 4.907 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(CC)cc1 20802717 RAGXVRMIVMHYPV-GOTSBHOMSA-N 433.552 4.760 0 40 IJAB Cc1cccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12 22855240 KIWLSGRFYSSRFF-PKNBQFBNSA-N 429.501 4.975 0 40 IJAB O=C(Cc1csc(-c2ccccn2)n1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 26364667 XWNLTAJTQIBXHB-MRXNPFEDSA-N 436.562 4.570 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(Br)cc1F 31983265 OGRYCMJYKYACIA-UHFFFAOYSA-N 426.307 4.557 0 40 IJAB CCOP(=O)(OCC)[C@H](NC(=O)c1ccccc1)c1nnc(Nc2ccccc2)s1 32624713 NYOYVDANIBJAAE-SFHVURJKSA-N 446.469 4.976 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1C 35288852 WSONSMGSEXBPDO-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)cc(=O)n2o1 35429518 GQWZWWSVVGMFQB-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 38755258 XMGACAOOFRMFGR-UHFFFAOYSA-N 442.924 4.904 0 40 IJAB CC(C)c1ccc(CN(C)CC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 40161514 DPHNQAFERULSNR-UHFFFAOYSA-N 436.383 4.646 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3cccc(Cl)c3)nnc2c1-c1cccc(Cl)c1 40385143 LBBKGPKRXLNZPH-UHFFFAOYSA-N 442.306 4.805 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)NCc2ccccc2Cl)C1 44803749 FVNWRRLLYWWUII-SFHVURJKSA-N 438.959 4.605 0 40 IJAB COc1cc(Nc2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)cc(OC)c1OC 64820009 ROBFPBKUAUFLCL-UHFFFAOYSA-N 441.915 4.894 0 40 IJAB Cc1ccc([C@H](c2ccccc2C)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 72265282 WEPGVCZBYQIXGS-RUZDIDTESA-N 438.568 4.538 0 40 IJAB CC(C)c1nccn1-c1cccc(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n1 72378445 JBBISACJRGROPR-UHFFFAOYSA-N 427.552 4.821 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(C(=O)[C@H]2CC=CCC2)CC1 72393997 GXDJAEIORUBAOU-IBGZPJMESA-N 440.515 4.551 0 40 IJAB O=C(NCc1ccc(F)cc1F)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 96037775 GSBSAGYIQHSMDC-UHFFFAOYSA-N 445.473 4.625 0 40 IJAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@H]1CCCc2c1[nH]c1ccccc21 96231030 IBPGSXROFBORBX-QHCPKHFHSA-N 442.515 4.726 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 101096376 VVVMRLYSMZETSR-ZRBLBEILSA-N 448.906 4.790 0 40 IJAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 101240708 JGCLUPJKQSWUFA-ZIAGYGMSSA-N 429.303 4.675 0 40 IJAB COc1cc([C@H]2CC3=Nc4ncnn4[C@@H](c4ccc(C)cc4)C3=C(O)C2)cc(OC)c1OC 102667607 DJQZXHBCWNXVGU-HJPURHCSSA-N 446.507 4.678 0 40 IJAB CC[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 222809244 JKOAMDADPDQHKT-NRFANRHFSA-N 444.984 4.663 0 40 IJAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1 223483492 KTUCUUXYIBJIBY-VNLJKWRZSA-N 430.504 4.561 0 40 IJAB C[C@@H]1CCCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2Cl)C1 224246949 SMYOWWYVRDYRDK-CQSZACIVSA-N 441.380 4.691 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 225123201 DYQNRQBFUBZWTP-OALUTQOASA-N 430.589 4.699 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 225159596 HNCSKLOHICXXES-RTBURBONSA-N 430.976 4.668 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 225639338 FOGIPDLXKYQLRH-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB CCOc1cc(C(=O)OC)cc(Br)c1OCc1ccc(Br)cc1 226329101 QLVOKAKBSBMSJM-UHFFFAOYSA-N 444.119 4.976 0 40 IJAB O=C(COc1ncnc2ccccc12)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257284529 PDAZNECBZFNHCB-NRFANRHFSA-N 448.910 4.605 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)n2)c1 408699639 YHZWRXMZXOZXRW-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB CCc1ccccc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 409062894 CLPCTRZRMAQGLF-UHFFFAOYSA-N 436.577 4.695 0 40 IJAB Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCC[C@H]2C)cc1 409212618 QYYHYLNKGKJMBO-HXUWFJFHSA-N 434.609 4.854 0 40 IJAB CC(=O)N1CCCCC[C@H]1C1CCN(C(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)CC1 597042084 ZPEHSTWJDIZJQU-DWXRJYCRSA-N 435.612 4.936 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccccc3CC(=O)N(C)C)cccc2c1=O 1149766604 XALRQSOESHZHSB-UHFFFAOYSA-N 440.499 4.651 0 40 IJAB Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)c4cccnc4)n3)ccc21 1238172 MLQMEVWTUMNKKC-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB CCc1nc2ccccc2n1C[C@@H](O)COc1ccc2ccccc2c1Br 1471173 ZOYXISIRYJLHSP-MRXNPFEDSA-N 425.326 4.954 0 40 IJAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 2395573 LSZHUGVEOBBYBW-UHFFFAOYSA-N 436.468 4.516 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1 2433982 HFNJDLYDJRUHOM-OAQYLSRUSA-N 432.863 4.990 0 40 IJAB Cc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3012287 NACIKNXBWVJMMQ-HNAYVOBHSA-N 444.413 4.833 0 40 IJAB COC(=O)c1c(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCCCC2 3297288 VJDPLOILUMWKAM-UHFFFAOYSA-N 443.565 4.897 0 40 IJAB COc1ccc2c(CSc3nnc(-c4ccccc4)n3Cc3ccco3)cc(=O)oc2c1 3297547 RIVPSHOAASOISK-UHFFFAOYSA-N 445.500 4.994 0 40 IJAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccc(F)c(F)c1 3344722 KRRMPYZXTPRVPU-UHFFFAOYSA-N 433.414 4.613 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)N(C3=N[C@@H](C)CS3)c3ccc(Cl)cc3)CC2=O)cc1 3354853 DZOYJXXCGRVJOY-DOTOQJQBSA-N 441.984 4.780 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3Cc3ccccc3)n2)cc1 3406527 MHOOOWXIBWGQJV-UHFFFAOYSA-N 430.533 4.802 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NCCc1ccc(F)cc1 8965806 JLJSXSOILVOYKS-UHFFFAOYSA-N 428.533 4.633 0 40 IJAB CCOCCCn1c(S[C@H](C)C(=O)c2ccccc2)nc2sc(C)c(C)c2c1=O 9013653 PEKBXOMWSGXSMZ-MRXNPFEDSA-N 430.595 4.865 0 40 IJAB COc1ccc(Nc2nnc(SCc3nc4ccc(Cl)cc4n3CCO)s2)cc1 9120687 RHGTYNYFRPWWSX-UHFFFAOYSA-N 447.973 4.578 0 40 IJAB CCc1cc2c(COC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)cc(=O)oc2cc1O 9128577 PECOXXIYVYNZQA-UHFFFAOYSA-N 447.443 4.572 0 40 IJAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1 9288232 MDKYJADJRDEDQX-XMMPIXPASA-N 440.503 4.981 0 40 IJAB CCOC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)Nc1cccc(C(C)=O)c1)n2CC 9403727 ZPKJPSUBRFLTHS-OAHLLOKOSA-N 439.537 4.555 0 40 IJAB O=C(NC1CC1)c1cccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)c1 9464275 NNZTYFWJHFEKOI-UHFFFAOYSA-N 436.515 4.743 0 40 IJAB Cc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)n1 9553930 FFZVCNDQSMDLBL-RUZDIDTESA-N 433.577 4.692 0 40 IJAB CN(C)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)cc1 9573654 AFQJOQMSBSIZKQ-UHFFFAOYSA-N 429.933 4.688 0 40 IJAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3F)n2CC(C)C)sc1C 9583238 JTYCBEDZAXTFIA-AWEZNQCLSA-N 433.578 4.933 0 40 IJAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1 9855637 QETVPRXTJRSZMN-UHFFFAOYSA-N 430.891 4.833 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1N=C(c2cccs2)C[C@H]1c1ccco1 9884783 RKNYNAIMHUGUMJ-INIZCTEOSA-N 426.519 4.582 0 40 IJAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1)C(=O)N1CCc2ccccc2C1 9953264 BQKHXKOLCTYNSG-CABCVRRESA-N 439.606 4.988 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(Br)cc1 10336245 HEXMFGMXDDFEOX-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB COP(=O)(OC)[C@H](NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 12062512 LYNZNFUZCVUVBU-PMVVWTBXSA-N 447.510 4.876 0 40 IJAB Cc1ncc2c(n1)CC[C@@H](NC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)C2 12754278 LATYXOMKUDWZMS-DNVCBOLYSA-N 440.897 4.567 0 40 IJAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)oc2c(Cl)cc(Cl)cc12 12786613 SKMQLBTZCBLKMX-UHFFFAOYSA-N 427.309 4.551 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccnc1 13513188 XFQFYHXFJFLKTK-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714774 GIMJTSKFRJZSIH-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 13849574 RPKMIJXPSPQDGL-LBPRGKRZSA-N 437.352 4.993 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c(C)c1 17208972 HAQYMKIZPLJQBW-UHFFFAOYSA-N 448.504 4.520 0 40 IJAB CSCC[C@@H](NC(=O)c1ccc2oc(C)cc2c1)c1cc(O)nc(-c2cccnc2)n1 19126442 BXBKLPUGFKYZKW-GOSISDBHSA-N 434.521 4.523 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(Cl)cc1Cl 20611495 QTNKNYKUTDNORK-UHFFFAOYSA-N 430.129 4.845 0 40 IJAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccccc1 22110587 BOCWLQWUYVNEQV-UHFFFAOYSA-N 448.548 4.948 0 40 IJAB COCC(=O)N1CCCc2ccc(NC(=O)NC(c3ccccc3)c3ccccc3)cc21 22503008 CMIMLWUKMKPWTA-UHFFFAOYSA-N 429.520 4.523 0 40 IJAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N(Cc1c(F)cccc1Cl)C1CC1 22868254 GITYCHIRJHSDHB-UHFFFAOYSA-N 447.897 4.983 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)cc1 23073750 KYYQKKVNUZSWPP-QHCPKHFHSA-N 436.508 4.609 0 40 IJAB Cc1ccc(CN2CCCN(C(=O)c3cc(-c4ccccc4)nc4onc(C)c34)CC2)cc1 23243774 URLVFJFAVVFALQ-UHFFFAOYSA-N 440.547 4.855 0 40 IJAB COc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NCc5ccccc5CN(C)C)(C4)C2)C3)cc1 24647021 RODZRBDTMWRJGK-LHUUVIGISA-N 432.608 4.911 0 40 IJAB CCC(=O)Nc1ccc(-c2nc(-c3ccc(N(CC)S(C)(=O)=O)cc3)cs2)cc1 24752377 WPQBKBKXYPRPAI-UHFFFAOYSA-N 429.567 4.612 0 40 IJAB CC(C)c1ccc(-n2cnnc2SCC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1 26710884 JUVDHJSAAAVVBH-UHFFFAOYSA-N 431.565 4.549 0 40 IJAB O=C(c1cc2c(nc3sccn32)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 29797884 UADFMOPNQGGRNI-CQSZACIVSA-N 425.535 4.749 0 40 IJAB COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)cc1OC 32096058 MTSONTSSYFQFAD-INIZCTEOSA-N 440.887 4.701 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=O)c2ccc(OC)c(Br)c2)cc1OC 32115318 MZIFKXFKXDBVKK-UHFFFAOYSA-N 435.318 4.847 0 40 IJAB Fc1ccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)n2C[C@H]2CCCO2)cc1 32391273 NJJKCTGEGTYDGM-OAQYLSRUSA-N 435.528 4.741 0 40 IJAB Cc1ccc2c(C)c(CCC(=O)OCc3cc(Cl)c4c(c3)OCCO4)c(=O)oc2c1 32836915 YNNGFWFFEOTOOW-UHFFFAOYSA-N 428.868 4.510 0 40 IJAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CCCN1C(=O)c1cccs1 32996038 NWHLLDMOIVPJPA-OFNKIYASSA-N 443.572 4.782 0 40 IJAB O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 34933513 MVBGGAIODJUWQH-DHZHZOJOSA-N 447.834 4.701 0 40 IJAB CCc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)Nc1ccccc1F)c1nnnn12 35290175 NNIZYRYFFMWWGR-UHFFFAOYSA-N 444.470 4.806 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Cl)c1 38754968 GQPASIHJYWUIEJ-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc3ccccc23)cc1Cl 39986496 JHTCLKXSFHWSBZ-UHFFFAOYSA-N 446.956 4.541 0 40 IJAB O=C(CSC1=NCCN1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 96794539 IOUZPVSIBHUNDE-SZSLLKTLSA-N 430.577 4.502 0 40 IJAB CO[C@H]1CC[C@H](C(=O)N2CCC[C@@](Cc3cccc(-c4cccc(C)c4)c3)(C(N)=O)C2)CC1 100721770 KUHCLHFWPVHYFT-DLNIMUOOSA-N 448.607 4.504 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)c3sc(C)nc3C)CC2)on1 100743652 ZWXLTFSOSFHOIJ-CALCHBBNSA-N 425.558 4.526 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(c1cccs1)[C@H]1C(=O)N(c2ccccc2)N=C1C 100950207 UXCGAGZJPBITCA-AIZNXBIQSA-N 442.544 4.910 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 101354194 DNHGYXRLAJRCGN-FQEVSTJZSA-N 425.532 4.682 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc(C)cc1C 220556231 VDLNLSSZVFEQAY-FCHUYYIVSA-N 430.614 4.732 0 40 IJAB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 220745376 QEWKQHTVLIGJFM-HXUWFJFHSA-N 446.956 4.685 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1C 223432916 FXSPYHHQKOVXGU-GOSISDBHSA-N 449.016 4.931 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)ccc1F 224909450 FZMXOVOIRLPZOJ-DNQXCXABSA-N 443.551 4.951 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 225095293 ZGJGSZDDSZYPFR-SFTDATJTSA-N 426.626 4.869 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 225574001 VKOZSTAFLSDJGP-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 225639363 FOGIPDLXKYQLRH-GCJKJVERSA-N 430.976 4.749 0 40 IJAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225935661 JNXSGYITJNGVGW-UHFFFAOYSA-N 429.899 4.626 0 40 IJAB Cc1cc(NC(=O)c2ccc(Br)c(N)c2)c(C)cc1I 226269130 BVQZDWWGXFZMJW-UHFFFAOYSA-N 445.098 4.505 0 40 IJAB Cc1cccc(CN2CCC(Cc3ccc(-c4ccncc4)cc3)(C(=O)NC(C)C)CC2)n1 257221019 DNEIDVCBAVATRQ-UHFFFAOYSA-N 442.607 4.802 0 40 IJAB CC1CCN(c2cc(C3CCN(Cc4ccccc4F)CC3)nc(-c3cnccn3)n2)CC1 257284070 PBDDVGVBSVPUOB-UHFFFAOYSA-N 446.574 4.689 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)COc2ccc(F)cc2F)o1 257323918 WMKJJNVDVVTABN-HXUWFJFHSA-N 442.462 4.685 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1NC(=O)c1ccccc1F 408552027 NMHBGLKJHDBMMN-UHFFFAOYSA-N 428.485 4.504 0 40 IJAB CCOc1c(Br)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1OC 408634114 PFWBHOQQXQTTLC-YBEGLDIGSA-N 449.326 4.951 0 40 IJAB Cc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Br)cc2)cc1 408692556 PGHRDXHBZYFIIG-UHFFFAOYSA-N 447.336 4.935 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(Br)cc1O 409123807 DYKSUOAJCSUDTG-WOJGMQOQSA-N 448.338 4.832 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OC(C)C 409237686 KWXQKFBTPQWNKS-YBFXNURJSA-N 428.916 4.927 0 40 IJAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c1 409328596 YIFHQKGRYQKKAP-ZDLGFXPLSA-N 430.913 4.722 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(CC(=O)N(C)C4CCCCC4)CC3)n2)s1 585262476 APMXXQUUTPARBO-UHFFFAOYSA-N 427.618 4.561 0 40 IJAB CN1CCCCCOc2ccc(C(=O)NCCc3ccccn3)cc2Cc2cccc(c2)C1 2037949567 HQAFFAFJCVFUOX-UHFFFAOYSA-N 443.591 4.639 0 40 IJAB Cc1ccc(CNC(=O)[C@H](C)Oc2ccc(Br)cc2Br)cc1 682898 VBXNDDGSFPPUSE-LBPRGKRZSA-N 427.136 4.604 0 40 IJAB C[C@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C=O)c2cc(Br)ccc21 1015542 UFWJIHZDZGUQTC-ZDUSSCGKSA-N 429.289 4.723 0 40 IJAB CCc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2Br)c1=O 1354129 YPFXOEJMRKMMNM-UHFFFAOYSA-N 426.314 4.866 0 40 IJAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 2437841 SHZOLZNKAMAOHS-UHFFFAOYSA-N 427.382 4.988 0 40 IJAB O=C(CSc1nnc(NC(=O)C2C3CC4CC(C3)CC2C4)s1)c1ccc(F)cc1 2684125 HHSMFXPROCNMAL-UHFFFAOYSA-N 431.558 4.663 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3285717 KNBYWOITFLYFCA-UHFFFAOYSA-N 441.866 4.682 0 40 IJAB Cc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccccc3)c(=O)c2c1C 3470923 BWFGPNTZGXAEAF-GJZGRUSLSA-N 441.622 4.946 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccccn2)cc1 8590369 KPUCNBGROJABCQ-QHCPKHFHSA-N 426.472 4.953 0 40 IJAB O=C(O[C@H]1CCCN(C/C=C/c2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1 8628016 PGZLDLPELYXORR-MQVOTRGWSA-N 427.544 4.644 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1 8722515 QVDWPEGCZKVFHN-HYRXFKORSA-N 435.351 4.522 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc1O2 8961462 JATSWAHQLNIYER-UHFFFAOYSA-N 446.887 4.971 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2 9197919 QNHAJNSSNDNKCK-MOPGFXCFSA-N 427.961 4.509 0 40 IJAB CCN(CCO)c1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 9281793 WFXDIJSTKXRLRX-UHFFFAOYSA-N 446.642 4.755 0 40 IJAB Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccncc1 9463150 FWYMMNDRTOANLJ-VXKWHMMOSA-N 431.858 4.678 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccccc3F)cccc2c1=O 9487014 LNXHXDVONPZBSK-UHFFFAOYSA-N 431.419 4.703 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(-c2ccccc2)nc1-c1cccs1 9716520 SOQCRKUSKDUCNQ-UHFFFAOYSA-N 430.533 4.690 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10362047 YXTOUFSIARKGMA-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(N4CCCC4)cc3)c2)cc1 10427802 WZVKFKLQCJHNKA-UHFFFAOYSA-N 435.549 4.648 0 40 IJAB COc1ccc(-c2nc(C(=O)Nc3ccc(NC(=O)C(C)C)cc3)cs2)cc1OC 11719039 OJAUTHVVUKORNX-UHFFFAOYSA-N 425.510 4.674 0 40 IJAB Cc1cc(S[C@@H](C(=O)O)c2ccccc2)nc(S[C@@H](C(=O)O)c2ccccc2)n1 12138900 IFWPLAOXKJPRSW-QZTJIDSGSA-N 426.519 4.621 0 40 IJAB COc1ccccc1N1CCN([C@H](C(=O)O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1 12321741 COYQECUGUBDRKW-SANMLTNESA-N 441.531 4.791 0 40 IJAB O=C(Cc1csc(-c2cccs2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12546091 YYEIMMGRKSUWQR-UHFFFAOYSA-N 437.512 4.782 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(s3)CCC4)cc2)cc1 12557191 JBDBCAJRBMDRIL-UHFFFAOYSA-N 442.562 4.689 0 40 IJAB Cc1csc(N(C(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c2ccccc2)n1 12761641 LESKRNSZTAWIPX-UHFFFAOYSA-N 436.924 4.938 0 40 IJAB C[C@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C12CC3CC(CC(C3)C1)C2 13008478 QWPJAHYWAOKPJY-SBNSQYLKSA-N 430.539 4.538 0 40 IJAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3cccs3)CC2)cc1 13071477 AXLVBEFAAXZYRE-NRFANRHFSA-N 446.638 4.636 0 40 IJAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1 13522818 INNGBKVQZUHADZ-ZWKOTPCHSA-N 425.488 4.720 0 40 IJAB CC[C@H](Sc1nc(C)c(Cc2ccc(O)cc2)[nH]1)C(=O)Nc1nc2c(s1)CCCC2 13568917 NMRHNUZGIBHCJB-SFHVURJKSA-N 442.610 4.859 0 40 IJAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 14271218 GNUWYKOEAAUPLR-UHFFFAOYSA-N 447.560 4.987 0 40 IJAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)no1 14772914 OVWNHSWIAFPPTR-UHFFFAOYSA-N 431.477 4.586 0 40 IJAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OS(=O)(=O)c1ccccc1 15329479 APXMZQYRVMOZNX-UHFFFAOYSA-N 433.485 4.868 0 40 IJAB COc1ccc([C@@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2OC)cc1 15835481 NCWVNJSAIUKQEI-SANMLTNESA-N 430.504 4.812 0 40 IJAB O=C(COC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccc(Cl)s1 16047123 OYVSKPSTDVOVJH-UHFFFAOYSA-N 441.936 4.833 0 40 IJAB O=C(Cc1ccccc1)N1CCO[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19687739 JYCTTYDQMVFMRZ-QHCPKHFHSA-N 440.465 4.834 0 40 IJAB COc1cccc2[nH]c(C(=O)N3CCC(Cc4cc(NC5CCCC5)nc(C)n4)CC3)cc12 19758415 ALIMPYNIGOLLMP-UHFFFAOYSA-N 447.583 4.724 0 40 IJAB O=C(NCCCN1CCc2ccccc21)c1ccc(CN2CCCc3ccccc32)cc1 20038138 GOLZRPZEDGMESU-UHFFFAOYSA-N 425.576 4.822 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3F)cc2)cc1 20062817 BLYBIKNQBGWJSG-UHFFFAOYSA-N 430.526 4.625 0 40 IJAB Cc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 22275031 OMOLMKVZGXKSOQ-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(O)n2)cc1F 24747127 DWEHDPRAMYVEAN-UHFFFAOYSA-N 445.328 4.791 0 40 IJAB O=C(NCc1ccc(F)cc1)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 26309395 RNCQSBNTBXKHEG-UHFFFAOYSA-N 431.511 4.615 0 40 IJAB CCCCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCC(C)C)cc1OC 28290287 VYZRDLAMFWDXAT-OAQYLSRUSA-N 434.602 4.646 0 40 IJAB Cc1ccc(Nc2ccccc2NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1 32933542 HYOSXSWANWKYOK-UHFFFAOYSA-N 425.485 4.563 0 40 IJAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccccc1Sc1ccccc1 33471855 QUESSSHGCJVKEK-UHFFFAOYSA-N 427.485 4.933 0 40 IJAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3C[C@H](C)O[C@@H](C)C3)o2)c1 39844000 KTXZKTCXQLQXIK-HOTGVXAUSA-N 446.956 4.750 0 40 IJAB Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)c(C(=O)N3CCSCC3)cnc2n1 49004953 VILIXAOWDJPHAO-UHFFFAOYSA-N 448.470 4.769 0 40 IJAB CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3c(C)oc(C)c3Cl)n2)cc1 58079755 NGYNUTXWDWXETD-UHFFFAOYSA-N 431.945 4.994 0 40 IJAB CCN(CC)CCN(CC(C)C)C(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12 59352634 PVXIHBIYWDNDLO-UHFFFAOYSA-N 426.561 4.848 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(N(C)C(=O)OC(C)(C)C)nc2)cc1 72214477 RJGJDTDDHKLIBU-FQEVSTJZSA-N 445.585 4.677 0 40 IJAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1NCc1cc(OC)ccc1OC 72328526 XVHCENNDZIOSHZ-UHFFFAOYSA-N 427.932 5.000 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)CN[C@@H](c1ccc(CC(C)C)cc1)C(C)C 84185767 WXGZUJXABIOVMJ-XMMPIXPASA-N 430.614 4.522 0 40 IJAB COc1ccc([C@@H](CC(=O)NCc2ccc(C)o2)c2c[nH]c3cccc(OC)c23)cc1OC 85876164 ALEGXWGNSXWWEI-LJQANCHMSA-N 448.519 4.934 0 40 IJAB biogenic Ic1ccc(CCc2ccc(I)cc2)cc1 90560769 WNCGYXDDFZQQCP-UHFFFAOYSA-N 434.058 4.681 0 40 IJAB O=C(CCCNC(=O)OCc1ccccc1)Nc1ccc(CC[C@@H](O)c2ccccc2)cc1 95410012 WZGHVLDEKYYSEZ-RUZDIDTESA-N 446.547 4.998 0 40 IJAB C[C@@H](C(=O)NC[C@H]1CC[C@H](c2nc(N(C)C)ncc2-c2ccncc2)CC1)c1ccccc1 100739122 JJDSQNONKPTIDD-VIZSFHNOSA-N 443.595 4.798 0 40 IJAB COc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223025984 XEUBXVSIUUAUAC-INIZCTEOSA-N 449.016 4.773 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cccc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223116112 UWOXISUTLVGIIZ-DNQXCXABSA-N 442.625 4.686 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 223741767 DWFRUDPFMCFVMZ-FQEVSTJZSA-N 446.613 4.613 0 40 IJAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccccc1Cl 224138509 LLDXCQWNLJEIQL-UHFFFAOYSA-N 425.868 4.586 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)ccc1F 224894287 KBVPCIHUUNSREM-DNQXCXABSA-N 443.551 4.951 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1 225564435 AJNLMLGINFNDEE-AREMUKBSSA-N 444.575 4.540 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225581465 NEGMAKYURJCLTG-UHFFFAOYSA-N 445.966 4.860 0 40 IJAB CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc2)CC1 225904670 XNTSWQYGCFPWML-IBGZPJMESA-N 440.971 4.785 0 40 IJAB COc1ccc(CN(CC(=O)O)C(=O)CCn2c(C3CCCCC3)nc3ccccc32)cc1 257236362 HBUKHDJYNWUVFP-UHFFFAOYSA-N 449.551 4.596 0 40 IJAB CC(C(=O)N1CCOC[C@@H](Cc2ccc3[nH]ncc3c2)C1)(c1ccccc1)c1ccccc1 257258252 KSZLGWDFKNTIJS-QFIPXVFZSA-N 439.559 4.587 0 40 IJAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C4CCN(C)CC4)CC3)CO[C@H]21 257268453 MLSRATGSQVGYTL-JTHBVZDNSA-N 428.617 4.510 0 40 IJAB Cc1nc([C@@H]2CCN(C(=O)CC3CCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1 257323765 WLTDDESIEWQGRJ-OAQYLSRUSA-N 438.616 4.541 0 40 IJAB Cc1ccc(F)c(NC(=O)CN2CCC[C@H]2Cc2c(C(=O)O)sc3ccccc23)c1 257325958 WVEZBQWZTSQIDB-HNNXBMFYSA-N 426.513 4.693 0 40 IJAB C=C(C)C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(CC(=O)O)Cc1cccc(Cl)c1 257345028 ZZQDFEJTVLKZOP-AZUAARDMSA-N 436.980 4.818 0 40 IJAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4cccc(C)c4)OC3=O)cc2OC)cc1 408762319 JZZBGCNOWVNZAP-STZFKDTASA-N 443.455 4.576 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1O[C@@H](C)CC 409104480 ZYDGVIUCXXONOJ-ATARQRRYSA-N 441.933 4.514 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 409131389 IWLMVRITPNHPET-UHFFFAOYSA-N 429.369 4.523 0 40 IJAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 409173418 MPRVPWLFVALAJH-VGOFMYFVSA-N 430.888 4.932 0 40 IJAB COc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(C)c4)c(OC)c3)C(=O)O2)c1 409188504 CJZSVTSRVSCNCR-BKUYFWCQSA-N 443.455 4.576 0 40 IJAB O=c1/c(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)sc2nc3ccccc3n12 409230418 CYVXSVZPZJBCIH-OEAKJJBVSA-N 425.488 4.599 0 40 IJAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)NC1CCCCCC1 1124323961 SIKAYZYHJTYPQZ-UHFFFAOYSA-N 436.581 4.777 0 40 IJAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)N1CCc2[nH]c3ccc(F)cc3c2C1 1548348308 KXWAUAVRTHVXEY-UHFFFAOYSA-N 445.538 4.941 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@H](c2cccc(-c3cccc(F)c3)n2)C1 1848355574 BGYPCGMUOYTFIW-VWLOTQADSA-N 429.495 4.902 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2-c2ccccc2)cc1 867608 ZYQBHZTZHKAHAF-INIZCTEOSA-N 432.505 4.849 0 40 IJAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1C 878155 POKBHFPFSSQXIM-UHFFFAOYSA-N 449.502 4.794 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)c3ccccc3)n2)cc1 890743 HRARZYOEOUZUOG-UHFFFAOYSA-N 433.455 4.926 0 40 IJAB Cc1cc2cc(CN(Cc3ccco3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1Cl 931574 VPHHHEWVHUWAMP-UHFFFAOYSA-N 441.940 4.753 0 40 IJAB COc1ccccc1OCc1nnc(SCC(=O)c2ccccc2)n1Cc1ccccc1 933947 QENLNRAMPMBOEL-UHFFFAOYSA-N 445.544 4.889 0 40 IJAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 1335211 CIMMRXWRKFBBQC-UHFFFAOYSA-N 446.572 4.844 0 40 IJAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(C)=O)c1C 1413028 TZNSDXXWAXGEKX-UHFFFAOYSA-N 430.309 4.760 0 40 IJAB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2062887 VEXIVWUMJUAWNA-UHFFFAOYSA-N 449.890 4.716 0 40 IJAB CC[C@H](C)OC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 2401858 DDCQLQTYCYHWQM-LBPRGKRZSA-N 439.313 4.874 0 40 IJAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(F)cc1 2424027 DJMQBQKPNXIQDR-HXUWFJFHSA-N 429.875 4.946 0 40 IJAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccccc3)CC4=O)nc(C)c2c1 2449976 HNZSZFZTZZGAMX-KRWDZBQOSA-N 425.492 4.783 0 40 IJAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1 3018777 UYPPQVXIBQXKQU-YQORSWRPSA-N 430.301 4.590 0 40 IJAB biogenic CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c1C 3322965 PNLUWDBBYLHOLY-UHFFFAOYSA-N 445.548 4.760 0 40 IJAB Cc1ccc(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1C 8719986 MQWILTKVFYPMOC-LJQANCHMSA-N 431.565 4.644 0 40 IJAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)OCC(=O)NCc2ccco2)cc1 8825682 BURUQZFDGWDTKL-UHFFFAOYSA-N 446.528 4.781 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1Cl 8904172 XGPIJWVFIHGJAN-UHFFFAOYSA-N 446.956 4.965 0 40 IJAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1 8921342 GRTOZAHUSAESSG-UHFFFAOYSA-N 433.512 4.612 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)[C@H](C)Oc3cccc(Cl)c3)C(C)C)n2)cc1 9095265 BJSNQQVXOYHYFN-HNNXBMFYSA-N 429.904 4.603 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCc1c[nH]c2ccccc12 9125190 GTLGCNLLTOCWLQ-UHFFFAOYSA-N 437.849 4.870 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)CCc1ccccc1 9250400 IFFPIKIMOPXPJF-IBGZPJMESA-N 448.588 4.562 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccncc2)N1Cc1ccccc1 9309735 DROLWBBJECMUFJ-FQEVSTJZSA-N 447.288 4.696 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(NC(=O)c2cccs2)c1 9458113 WEBHSARXIHLVSS-UHFFFAOYSA-N 430.533 4.733 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccco4)nc13)O2 9487711 VLTSJWQGBQIPLF-LJQANCHMSA-N 436.431 4.757 0 40 IJAB COc1cc(C(=O)NCCc2ccccn2)ccc1OCc1ccc(Cl)cc1Cl 9492208 DDOQBQJHFMELAS-UHFFFAOYSA-N 431.319 4.949 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Br)cc2)n2ncnc2N1 9496521 UUUPLDVNNUREFN-IBGZPJMESA-N 438.329 4.585 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1OC 9632001 UKEVIYYTRKELPI-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(OC)cc2)cc1 10060196 HVBVCNBUBBASAC-XMMPIXPASA-N 440.503 4.981 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCC2)cc1)c1cccc(Cl)c1Cl 10365806 FPLNAAXCLJNJGE-UHFFFAOYSA-N 441.380 4.632 0 40 IJAB CC(C)n1nc(CC(=O)N2[C@H]3CC[C@@H]2CC(c2ccc(F)cc2)C3)c2ccccc2c1=O 12181077 YICMCWJNTFDXSD-VCSGRIEYSA-N 433.527 4.596 0 40 IJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C 12769499 LNMFVVSPTMXWJC-CKEIUWERSA-N 430.010 4.851 0 40 IJAB O=C(Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 12772905 OIYOVNSLNBSMND-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1OC 12807429 JKYDPBMNNCREIY-QHCPKHFHSA-N 439.533 4.570 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(C(C)C)cc4)c3)nn12 12855502 FKLDNTFFYUCTQL-UHFFFAOYSA-N 435.553 4.865 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CN(Cc2cccs2)C[C@H]2CCCO2)o1 13128581 LLWOEVGRWFUAOJ-GOSISDBHSA-N 436.537 4.943 0 40 IJAB Cc1sc2nc(C3CC3)nc(NCCNC(=O)c3ccc(Br)cc3)c2c1C 13568081 CSJVDZVRXGCQRJ-UHFFFAOYSA-N 445.386 4.790 0 40 IJAB O=C1[C@H](c2ccccc2)N(c2ccc(Br)cc2)C(=O)CN1c1ccccc1F 13591884 PNWAYIGHPKRQAW-NRFANRHFSA-N 439.284 4.709 0 40 IJAB CC(C)c1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 13671002 BIQRDAUAYWVKIA-GOSISDBHSA-N 430.614 4.751 0 40 IJAB CC1(C)Cc2c(cnn2Cc2cccc(Cl)c2)[C@@H](NC(=O)c2ccc3c(c2)OCO3)C1 13992457 SHMLVFBMKHVFEY-IBGZPJMESA-N 437.927 4.757 0 40 IJAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N1CCC(c2ccccc2)=N1 14095320 UJYJWQDLTBUIAT-UHFFFAOYSA-N 441.354 4.568 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SC[C@H]1CCCO1)O[C@@H](C)C2 14128597 VPVUECPBQDGVFM-QFBILLFUSA-N 427.566 4.610 0 40 IJAB COCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 14129478 OPBOLRFDJIDOGJ-UHFFFAOYSA-N 443.400 4.612 0 40 IJAB COc1ccc(-n2c(SCC(=O)N3CCc4sccc4C3)nc3ccccc32)cc1 14222954 HZSVARNBIRHCHQ-UHFFFAOYSA-N 435.574 4.773 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc(F)c(Cl)c1 15882532 RTPMKJNEKFTBCK-UHFFFAOYSA-N 433.921 4.643 0 40 IJAB COc1cccc(NC(=S)Nc2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)c1 16215567 LOOHDJWHANESAS-UHFFFAOYSA-N 447.969 4.958 0 40 IJAB O=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1cccc(Cl)c1 16398771 LPRBJMSBTFHJMC-VGOFMYFVSA-N 443.071 4.516 0 40 IJAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)NCc1cccnc1 16429936 XTZNTPWDYSZDAA-GQCTYLIASA-N 432.332 4.853 0 40 IJAB CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Br)c1OCC 16688369 QRIYDRPARQOZMT-UHFFFAOYSA-N 438.362 4.596 0 40 IJAB O=C(CSc1ncc(-c2cccc(Br)c2)o1)Nc1ccc2c(c1)OCCO2 16841074 JBAZMZQRVGVEJT-UHFFFAOYSA-N 447.310 4.606 0 40 IJAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1 17098491 QODMOZKQOPVXEF-UHFFFAOYSA-N 433.533 4.741 0 40 IJAB O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 17169936 ZPEKKRDVPDRJDQ-UHFFFAOYSA-N 438.983 4.857 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19373206 ZQGOTYNXCCPQQR-FCHUYYIVSA-N 429.524 4.515 0 40 IJAB O[C@H]1CC2(CCN(C[C@H](O)c3ccc(-c4ccccc4)cc3)CC2)Oc2ccc(F)cc21 19374117 IBBIIRIHQGVBQY-DQEYMECFSA-N 433.523 4.877 0 40 IJAB COc1ccc(-c2cc(-c3cccnc3)n(CCNC(=O)c3csc(C)c3C)n2)cc1 19561946 XBCLDIANYIPNQA-UHFFFAOYSA-N 432.549 4.729 0 40 IJAB COc1ccc(NC(=O)c2cnc(C3CCN(Cc4ccc(F)cc4)CC3)nc2C)cc1 19763859 WGZUNLWGRRGLNJ-UHFFFAOYSA-N 434.515 4.565 0 40 IJAB CCN(CC)C(=O)c1cnc([C@H]2CCCCN2C(=O)c2oc3ccc(C)cc3c2C)nc1C 19765530 UOWRTRMUHXYJOI-OAQYLSRUSA-N 448.567 4.997 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)c1 20111603 OZAZWEZKLVDZDD-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB Cc1oc2cc(OCCN3C[C@@H](C)O[C@H](C)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 20591000 CPEVVISAEVIBNR-HZPDHXFCSA-N 427.928 4.910 0 40 IJAB biogenic c1ccc(COc2ccc(CNCCCSc3nnnn3-c3ccccc3)cc2)cc1 22108760 DONTURJPPPJQSQ-UHFFFAOYSA-N 431.565 4.513 0 40 IJAB COc1cccc2cc(C(=O)N(CCn3cccn3)c3nc4c(F)cccc4s3)oc12 23144879 IDXVWNADHDGNSQ-UHFFFAOYSA-N 436.468 4.734 0 40 IJAB Cc1nc2sc([C@@H](c3cccc(F)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157367 CQUGXLRUFZDQCO-OAQYLSRUSA-N 436.556 4.988 0 40 IJAB C[C@H](NC(=O)C1CCCCC1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181364 JEKIDGXLWNNTSW-MBSDFSHPSA-N 429.605 4.836 0 40 IJAB COc1ccc(C(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1 28049193 WTFBYZNQSCPRPL-UHFFFAOYSA-N 425.554 4.563 0 40 IJAB C[C@H](Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1cccc2ncccc12 28502384 MGHAOHZQUMGGNX-ZDUSSCGKSA-N 441.607 4.922 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)c1 32074666 KRXHOUUQYPJZBV-KRWDZBQOSA-N 440.887 4.701 0 40 IJAB CCCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21 32092453 GOOIUAYJILXKIO-HSZRJFAPSA-N 429.505 4.516 0 40 IJAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)ccc2o1 32126463 GLMGZKMDERHAGE-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)o1)NCCC(c1ccccc1)c1ccccc1 32945270 DSXRJKSURMCFNS-UHFFFAOYSA-N 430.533 4.562 0 40 IJAB Cc1ccc2nc(CSc3ccccc3NC(=O)/C=C/c3ccccc3)cc(=O)n2c1 33025940 ADWQIQCWDQJRNB-WYMLVPIESA-N 427.529 4.947 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NCCC(C)C)[C@H]2c2cccnc2)cc1 35225357 JQCWYXMBRPSKDQ-LOSJGSFVSA-N 443.547 4.738 0 40 IJAB C[C@@H]1Cc2ccccc2N1c1nc(N)c(C(=S)Nc2ccc(Cl)c(Cl)c2)c(=O)[nH]1 40385635 QYQAFCUYPUROQF-SNVBAGLBSA-N 446.363 4.529 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(Br)cc2C)nc(-c2ccc(F)cc2)n1 49006950 WIDBROOYISWBFZ-UHFFFAOYSA-N 430.277 4.680 0 40 IJAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(-n2nc(C)c(Br)c2C)cc1 58203102 FJTFAYIITQNMFN-UHFFFAOYSA-N 440.341 4.853 0 40 IJAB CCCn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1 65568157 BJTQDASAYYIGNQ-UHFFFAOYSA-N 438.553 4.675 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN(Cc4c(OC)cccc4OC)C3)n2)s1 72376067 QHMOAZLDGSWZRA-MRXNPFEDSA-N 439.585 4.636 0 40 IJAB COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccc(Br)cc1 100988117 LWWVUSKTWATPSI-HJWRWDBZSA-N 440.223 4.535 0 40 IJAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCCc1ccc(Cl)cc1 102529345 NOUOSOXDHVNIER-UHFFFAOYSA-N 431.923 4.556 0 40 IJAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@@H]1c1ccc(Cl)cc1 103828418 ZVDWESDSUSVYSP-LJQANCHMSA-N 444.940 4.809 0 40 IJAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)c1 139306080 VLTVFMDXQRCCCZ-UHFFFAOYSA-N 438.553 4.571 0 40 IJAB CN(c1ccc(Cl)c(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1)S(C)(=O)=O 222493906 VFFSFCMMEWFZKE-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 223754462 AQZOVAMSFMPALA-GOTSBHOMSA-N 430.533 4.710 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223840608 MQPNEWXYDBBOEE-SFHVURJKSA-N 445.003 4.960 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 224077127 MKJQVDGQNBQVME-GOSISDBHSA-N 436.527 4.690 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224311809 RMSHLSJOWDIICY-UHFFFAOYSA-N 436.577 4.709 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 224642437 RWGVPCSTMQZMGI-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 224669003 BARQCONOQTWUJH-GOSISDBHSA-N 433.017 4.825 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224693792 ACJLIRXGNJFJDI-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 225155156 RFWTZGSFGAQRPV-XMMPIXPASA-N 432.564 4.861 0 40 IJAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(OC)c(C)c1 225240402 HODJWTJKIHBOGO-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB O=C(NCCSCc1ccccc1Cl)/C(=C/c1ccco1)NC(=O)c1ccccc1 225687842 HQMNDZCBMZIYOA-QNGOZBTKSA-N 440.952 4.754 0 40 IJAB CCOc1ccc([C@H](C)NC(=S)Nc2cccc(N3CCCC3=O)c2)cc1OCC 225752056 VBWZZFRFILXGAN-INIZCTEOSA-N 427.570 4.658 0 40 IJAB CC[C@H](Oc1cccc(OC)c1)C(=O)NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2)CC1 257231535 GHEDFBOKAQESJO-WXVUKLJWSA-N 448.567 4.728 0 40 IJAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1 257238599 HLTHMIZQPPNVPP-ONTIZHBOSA-N 441.641 4.820 0 40 IJAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C[C@H]1Cc1ccccc1 257272222 NBMWEABVFIDAMD-RUZDIDTESA-N 444.619 4.971 0 40 IJAB C[C@@H](NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 408655062 COIYTDWTWIEAIW-LJQANCHMSA-N 446.503 4.618 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 408666222 XPGTWQXFOFMLIW-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 408680971 UPTGEQKKOHERRA-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 408695192 MTRIUAJEFPRAIQ-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CCc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409062959 DNWPRHXGXNVSBO-UHFFFAOYSA-N 436.577 4.695 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409108103 VAOQHOYGFPSXTR-DFHBCGBQSA-N 447.295 4.974 0 40 IJAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cnn(-c2ccncc2)c1 589073341 ANRLWBOPRIDJFU-UHFFFAOYSA-N 429.427 4.970 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)cc1 891179 HHJCGZFVHBXWRQ-UHFFFAOYSA-N 449.576 4.749 0 40 IJAB COc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 925180 RQDNUZCSAIBMOR-UHFFFAOYSA-N 431.517 4.830 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c(C)n1C 2660723 IJIJOMIPACAFLX-GOSISDBHSA-N 444.988 4.708 0 40 IJAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1)c1cccc(C)c1 3059363 YQOVHUUWQJZMKJ-UHFFFAOYSA-N 435.574 4.901 0 40 IJAB Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccccc1 8636257 NPRLYAFGNADKFD-NNWRFLSQSA-N 437.657 4.632 0 40 IJAB biogenic,in-vitro COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1 8710984 MKWUZAUTICIREL-UHFFFAOYSA-N 433.508 4.981 0 40 IJAB CN(C(=O)Cn1c(C[S@@](=O)c2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 8855344 VMGBNMKSOZCBMK-PMERELPUSA-N 437.952 4.661 0 40 IJAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CCc2ccccc2C1 8862528 IPGMSOZPFKNBLZ-MRXNPFEDSA-N 443.576 4.827 0 40 IJAB Cc1n[nH]c2c1[C@H](c1ccc(Br)cc1)N(CCc1c[nH]c3ccccc13)C2=O 8992798 WYZYGNIPIPJPQT-NRFANRHFSA-N 435.325 4.750 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2C2CCCC2)cc1 9056355 XOWZPDUSGSISRV-FQEVSTJZSA-N 442.629 4.745 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(C)cc(C)c2)c2sccc23)cc1 9116922 SGRATTYBAMAORP-UHFFFAOYSA-N 449.561 4.841 0 40 IJAB CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2ccc(Cl)cc2)c2ccccc21 9118251 LSCMFCFBIORJCO-UHFFFAOYSA-N 429.973 4.894 0 40 IJAB CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9119053 GPDRLDCGOBNUPA-QGZVFWFLSA-N 442.556 4.538 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)nnc2-c2ccncc2)cc1 9285369 JOXSWMRZTUMBJG-FGSXEWAUSA-N 449.624 4.925 0 40 IJAB CCCC(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 9365932 SJIAIDKYKGUBKL-UHFFFAOYSA-N 438.884 4.680 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2c1 9404233 PNIUOBSUSSLUCC-UHFFFAOYSA-N 449.557 4.608 0 40 IJAB CN(C)C(=O)[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1 9466035 VSOHNBCLVLLPEX-HXUWFJFHSA-N 449.967 4.904 0 40 IJAB O=C(COC(=O)c1ccc(Br)o1)Nc1c(Cl)cccc1C(F)(F)F 9493264 GAIFHIKXYOUAAR-UHFFFAOYSA-N 426.572 4.510 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F 9518470 UUJORBFVCUYRLD-UHFFFAOYSA-N 436.370 4.944 0 40 IJAB COc1ccc2nc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)sc2c1 9540804 AKPQQXPDIZKXIL-UHFFFAOYSA-N 429.545 4.934 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 9562767 JJWYSLWFEKAUMJ-UHFFFAOYSA-N 427.533 4.501 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)NCCn1nc(-c2ccc(Cl)cc2)ccc1=O 9660967 SPEXTXNSJWMBRV-UHFFFAOYSA-N 447.922 4.546 0 40 IJAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCc1cccc2cccnc12 10865492 BQEQSSQCXRANNP-QGZVFWFLSA-N 432.423 4.800 0 40 IJAB CCCCCC(=O)Nc1ccc(C(=O)CSc2ccc(-n3nc(C)cc3C)nn2)cc1 11139447 ORZVKDXAXJKPMW-UHFFFAOYSA-N 437.569 4.773 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1 11332157 SZLXMUNYOXSKAA-UHFFFAOYSA-N 444.940 4.832 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)N1CCn2cccc2[C@@H]1c1ccc(Br)cc1 12344097 LHISRSCMQDKXSX-FQEVSTJZSA-N 440.297 4.616 0 40 IJAB Cc1ccc2nc(NC(=O)CCCn3nc(-c4ccc(Cl)cc4)ccc3=O)sc2c1 12440902 ZIWFLOFXKNZIHB-UHFFFAOYSA-N 438.940 4.901 0 40 IJAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCCCn2ccc3ccccc32)cc1 12543277 VMZYVKPTSASLRV-UHFFFAOYSA-N 427.504 4.722 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCCSc4ccccc43)cc2)cc1 12551083 XBYJZFDVRNXTIP-UHFFFAOYSA-N 447.560 4.888 0 40 IJAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 12739111 INSMUWBXVWCOJN-VQIMIIECSA-N 442.544 4.609 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cl)C2)c2ccccc12 12995033 HYRDKNNNUHZJSB-GOSISDBHSA-N 436.939 4.670 0 40 IJAB COc1ccc(Cc2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)cc1OC 13100779 JHDHZLZORJPJQU-UHFFFAOYSA-N 435.336 4.551 0 40 IJAB COc1ccc(CN(CC[C@]2(c3ccccc3)C[C@H](C)N(C)C[C@@H]2C)C(C)=O)cc1OC 13475990 XQWITZSWWXOLEV-IZVMNLJQSA-N 438.612 4.741 0 40 IJAB biogenic COc1ccc([C@H](OC(=O)c2cc3sccc3n2C)C(=O)NCCc2ccccc2)cc1 13561530 WJOFMCUIIUPGSM-QHCPKHFHSA-N 448.544 4.505 0 40 IJAB O=C(Cc1csc(-c2ccc(F)cc2)n1)N1CCC(O)(c2ccc(Cl)cc2)CC1 13687565 PHCLFWGDDUYWTH-UHFFFAOYSA-N 430.932 4.655 0 40 IJAB CC[C@H](C(=O)Nc1c(Cl)cccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716822 MGTLWUYVCBYQSY-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 17096162 VAZBSPGTLKUCMW-UHFFFAOYSA-N 428.747 4.660 0 40 IJAB CCOc1ccccc1-c1nc(Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)c(C)o1 17316128 ZBBOMOJWAMDAJK-UHFFFAOYSA-N 440.503 4.882 0 40 IJAB CN(C)C(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)CCc2cccc(Cl)c2)C1 19702329 WSTILDLKNZCRRS-MRXNPFEDSA-N 441.984 4.600 0 40 IJAB C[C@@]12CCN(C(=O)c3ccccn3)[C@@H]1CCCCC(=O)N2Cc1ccc(C(F)(F)F)cc1 19713713 PEDLYADBTWVNHK-NFBKMPQASA-N 445.485 4.676 0 40 IJAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1 20152329 ZOBWCDASGQGDRF-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)cc1 20484498 ZFLXCBLIVZNLBI-RUZDIDTESA-N 448.588 4.769 0 40 IJAB CCc1nn2c(C)c(C(=O)Nc3ccc(Cl)c(C)c3)nnc2c1-c1ccc(OC)cc1 20672947 IRULSAQWLMFBSN-UHFFFAOYSA-N 435.915 4.885 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccccc2Cl)n2c1nc1ccccc12 20675887 GRBIOJRFJWJGFP-NHCUHLMSSA-N 439.943 4.995 0 40 IJAB Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4ccccc4C)n3)o2)cc1 21721629 VHDAQWZUXXORMK-UHFFFAOYSA-N 435.509 4.600 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1 22400878 RSHZFOOIEFROKQ-QGZVFWFLSA-N 446.569 4.577 0 40 IJAB Clc1cccc(CN2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)c1 22923533 WSORVSIRURTWDO-UHFFFAOYSA-N 427.957 4.510 0 40 IJAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1c2ccccc2SC[C@@H]1c1ccccc1 23043421 HFBDAUJSAMBHOI-HXUWFJFHSA-N 447.491 4.523 0 40 IJAB C[C@@H](NC(=O)C1CCCCC1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181353 JEKIDGXLWNNTSW-WZONZLPQSA-N 429.605 4.836 0 40 IJAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 24030865 JTTJMJQAGOYYBR-CYBMUJFWSA-N 445.338 4.950 0 40 IJAB COc1cccc(NC(=O)[C@@H](N[C@H](C)c2ccc(-n3ccnc3)cc2)c2ccccc2)c1 24984888 NAVMWSPOZJOVBZ-CLOONOSVSA-N 426.520 4.912 0 40 IJAB CCO[P@](=O)(c1ccccc1)[C@@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 26962928 MWFYWIUBMVSTSX-AKJBCIBTSA-N 438.650 4.892 0 40 IJAB COc1ccc(Br)c(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c1 28685847 XCQNTGXCSLACCP-UHFFFAOYSA-N 431.311 4.768 0 40 IJAB O=C(/C=C/c1cccnc1)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 30700349 FNCTVDSRLYABLX-MDZDMXLPSA-N 447.438 4.553 0 40 IJAB COc1cccc(CNC(=O)c2sc(=S)n3c2nc(O)c2cc(Cl)ccc23)c1 33251356 ZHRCAQGGASTDIX-UHFFFAOYSA-N 431.926 4.576 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccc(C)cc3)cc2c1C 36620719 DNVSNSSEBSBJMS-HXUWFJFHSA-N 427.522 4.752 0 40 IJAB CCN(CC)C[C@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1ccccc1 40043371 FUACRXDGDMTJQJ-FQEVSTJZSA-N 427.495 4.752 0 40 IJAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4ccc(C)c(F)c4)c3)cc(=O)n2c1 41077193 UPUQFHWTIUVHJL-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB CCOc1ccc(C(=O)Nc2cccc(-c3nn4c(CC)nnc4s3)c2)cc1Cl 57316935 GELNPRGTSBERPJ-UHFFFAOYSA-N 427.917 4.720 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3ccc(F)cc32)c1)c1ccc(Br)o1 58745587 CAHUSPGTRPZWDX-UHFFFAOYSA-N 429.245 4.636 0 40 IJAB COc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(Cl)cc5)cc4c3=O)c(C)o2)cc1 64977409 TZPQBYHJUHXYDN-UHFFFAOYSA-N 446.894 4.837 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c1 67216928 FIKCTVGUEMNISF-HZPDHXFCSA-N 441.622 4.661 0 40 IJAB Cc1cc(-c2cnc(N)nc2)cc([C@@H]2CCCN(Cc3ccc4c(c3)CC(C)(C)O4)C2)n1 72353748 URBWSSYCZGMNDI-LJQANCHMSA-N 429.568 4.522 0 40 IJAB O=C1C[C@@H](c2cccc3nccnc23)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96113710 UUFICDOYPMPUFA-INIZCTEOSA-N 436.423 4.550 0 40 IJAB biogenic COCc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccncc3)CC2)cc1 100738855 FMTANUVRTIJJTJ-IQGASKDCSA-N 430.552 4.697 0 40 IJAB CCCCCCOc1ccc(N2C(=O)C[C@@H](c3nn(-c4ccccc4)c(O)c3C)C2=O)cc1 100801089 YHVDOHRBOMRWTQ-QFIPXVFZSA-N 447.535 4.893 0 40 IJAB CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 101192637 STQAOONVQUCQKU-LEWSCRJBSA-N 430.858 4.734 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118917392 PZNPHSFXILSZTM-LCQQFEGLSA-N 432.645 4.765 0 40 IJAB in-man COc1cccc(-c2noc(CN(C)C(=O)c3ccccc3OCc3ccccc3)n2)c1 218988630 YIHRGRMAIZHSSJ-UHFFFAOYSA-N 429.476 4.596 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(C)cc1 220724298 HAWLXMIFZNBAQS-PMACEKPBSA-N 437.005 4.769 0 40 IJAB COc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223061256 PXRUFPMHKXAIJG-MRXNPFEDSA-N 449.016 4.773 0 40 IJAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223454071 SYWWWLXJLWCMMM-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 223517409 YRWUBSISNQRJDU-NRFANRHFSA-N 426.626 4.853 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1 223756879 OWVRWVCXSCNLSD-SFHVURJKSA-N 428.960 4.503 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc(C)c2)cc1 223934128 XBKGPIPFQODANZ-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB CN(Cc1cccc2ccccc12)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 224087479 KSOXAJYCDQLNFE-UHFFFAOYSA-N 436.558 4.974 0 40 IJAB Cc1cccc(CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 224103510 MWHDZTYHSJDPKV-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 224555642 CZXWPCGLBTVGMK-LJQANCHMSA-N 438.549 4.819 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 224569675 XXKOBBZXRYJKIN-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224794377 VYDMKLZMOQZFOB-SANMLTNESA-N 444.575 4.539 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 225446277 XEQBRFXZTMBATR-QHCPKHFHSA-N 426.626 4.686 0 40 IJAB Cc1ccccc1-c1noc(CNC(=S)Nc2ccc(Br)c(Cl)c2)n1 225828914 BNGSWROERMMVBU-UHFFFAOYSA-N 437.750 4.948 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1 225925921 LRUZTLGOTBTYKS-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB C[C@@H](Cc1cccc(Cl)c1)C(=O)N1CCC(c2cncc(Nc3ccccn3)n2)CC1 257245837 IRHBQADFSHLQAV-KRWDZBQOSA-N 435.959 4.853 0 40 IJAB O=C(NCC1CCCC1)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1 257284640 PDPGXUYYOKOMIZ-VJTSUQJLSA-N 432.543 4.505 0 40 IJAB CCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(OC)c3OC)n(CC(C)C)n2)c1 257343182 ZRVCTSZQZVLFIW-UHFFFAOYSA-N 438.524 4.916 0 40 IJAB Cc1cc(C)c(OCC(=O)N2N=C(C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)c(C)c1 408955281 OLCQBELAGFYVAZ-SFHVURJKSA-N 436.421 4.511 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc1 409011491 FUXPZWCHEXLTBD-UHFFFAOYSA-N 441.553 4.691 0 40 IJAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)OCC(C)C)C1=O 409213114 SKXWPFFCFHJNJA-NDENLUEZSA-N 427.522 4.864 0 40 IJAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1C 409233853 IAXWMOZLKMWREN-HXUWFJFHSA-N 436.577 4.914 0 40 IJAB Cc1ccccc1-c1cc(NC(=O)c2cccc(NC(=O)c3ccc4nc[nH]c4c3)c2)n[nH]1 512363198 PYGNRBCUBJUKMR-UHFFFAOYSA-N 436.475 4.766 0 40 IJAB O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CC[C@H](c2cccs2)S(=O)(=O)CC1 575414564 BGABKZKAECWMMH-OAQYLSRUSA-N 445.537 4.682 0 40 IJAB CC(C)CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584240 JLMQBRAZCUYALZ-UHFFFAOYSA-N 436.600 4.558 0 40 IJAB COc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1 1194391998 UEMKNUANPDWBFF-OAQYLSRUSA-N 446.366 4.868 0 40 IJAB Cc1nc(N[C@@H](CO)[C@@H](O)c2ccc(Cl)cc2)c2c(-c3ccccc3)csc2n1 1651281167 YMNGTKSFHUCPGO-ICSRJNTNSA-N 425.941 4.827 0 40 IJAB O=c1c(S(=O)(=O)c2ccc(Cl)cc2)c(O)cc(-c2ccccc2)n1-c1ccccc1 704386 YVQXCJVTDSPVTO-UHFFFAOYSA-N 437.904 4.696 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(Cl)c1Cl 807634 KAYOSHADWFZYTD-UHFFFAOYSA-N 444.318 4.801 0 40 IJAB CC(=O)N(c1c(Cl)c(Cl)c(O)c(Cl)c1Cl)S(=O)(=O)c1ccccc1 939205 XEEXUYYCKIIHSQ-UHFFFAOYSA-N 429.108 4.748 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 976116 FSMWPPWKGIGTNQ-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)s1 2422860 ATRXMAAYEBFAOM-IBGZPJMESA-N 435.480 4.732 0 40 IJAB COc1cccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1OC 2585875 CNAYAYQWGPUKMH-QFIPXVFZSA-N 447.487 4.758 0 40 IJAB CCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc(Cc2ccc3c(c2)OCO3)c1C 3236255 NQTGNGLEHOLUMT-VQHVLOKHSA-N 439.489 4.798 0 40 IJAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccc(Br)cc1 3249710 BNBNZRNQPIRUKO-IBGZPJMESA-N 445.382 4.718 0 40 IJAB COc1ccc(NCC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc1Cl 3410839 YDDIYWQZOGRACY-UHFFFAOYSA-N 437.927 4.638 0 40 IJAB CCc1ccc(O[C@](NC(=O)Nc2ccc(F)c(Cl)c2)(C(=O)OC)C(F)(F)F)cc1 4208114 XWEBATFWBNDGLR-GOSISDBHSA-N 448.800 4.674 0 40 IJAB C[C@@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)c1ccc(-n2ccnc2)cc1 8720175 OQXWWBNVWOOJIB-HXUWFJFHSA-N 427.504 4.708 0 40 IJAB O=C(NC(NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 8741903 RYIRXJJAMNGUHL-UHFFFAOYSA-N 443.286 4.581 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238244 SHWDVGJZZXFRIT-YADHBBJMSA-N 441.560 4.960 0 40 IJAB COc1ccc([C@@H](NC(=O)CSc2nnc(-c3ccccc3F)o2)c2ccccc2)cc1 9255310 GURVXCICPLZNNK-QFIPXVFZSA-N 449.507 4.882 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@@H](O)c1ccccc1 9292413 AEHPWXWXVIHMOO-DENIHFKCSA-N 431.875 4.725 0 40 IJAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N[C@@H]1CCCc2ccccc21 9365983 KFTYQZHKQZQLEO-MGPUTAFESA-N 438.622 4.940 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2c(F)cccc2F)nnc1-c1cccnc1 9616721 UVSPFSAQUBZCKB-UHFFFAOYSA-N 437.475 4.647 0 40 IJAB Cc1cc(C)n2nc(SCC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)nc2n1 9646378 UJGIMJDQMLGCNC-IBGZPJMESA-N 447.589 4.713 0 40 IJAB O=C(C1CCCC1)N1CCC2(CC1)C[C@@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 12086252 HLGIRKGJXQLRJL-DEOSSOPVSA-N 425.960 4.723 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2nc3ccccc3s2)c1 12536183 NFCWPBRUXHOOHM-UHFFFAOYSA-N 437.546 4.966 0 40 IJAB CC(=O)c1ccc(N2CCN(Cn3nc(SCC(C)C)sc3=S)CC2)c(F)c1 12561326 NYIKBWYQNSOKQX-UHFFFAOYSA-N 440.635 4.544 0 40 IJAB Cc1ccc(CNC(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1 12764781 JSLXEMJJCYYTSD-UHFFFAOYSA-N 441.603 4.571 0 40 IJAB COc1cccc(-c2nnc(SCCC(=O)Nc3nccs3)n2-c2ccccc2)c1 12851361 CEESYQBZHCENDE-UHFFFAOYSA-N 437.550 4.520 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)CSc3cc(C)c(Br)cc3C)ccc21 12997987 ZJSZTHSNQSCCDS-UHFFFAOYSA-N 433.371 4.706 0 40 IJAB CCc1ccccc1-n1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccnc1 13513255 KLXGHXVTPHXERS-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)c1 13578958 AVDIMUIQYRJPEI-UHFFFAOYSA-N 433.533 4.908 0 40 IJAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 13677582 ZZHQJDUFLCFWLV-UHFFFAOYSA-N 441.361 4.786 0 40 IJAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 14898928 BECODKCTVIAYBY-UHFFFAOYSA-N 445.441 4.687 0 40 IJAB Cc1ccc(N2CC(=O)N(c3ccc(Br)cc3)[C@@H](c3ccccc3)C2=O)cc1 15413057 UKZFMECRYGNZIV-QFIPXVFZSA-N 435.321 4.879 0 40 IJAB O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1ccc(Cl)c(Cl)c1 16384481 OFZMKVSYMARMJS-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 17247982 GUEVGYYOTKKVRO-UHFFFAOYSA-N 448.548 4.668 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc([C@H]2CCCN(C(=O)C3CCCCC3)C2)no1 19133794 NWOUAZFNMOFORL-SFHVURJKSA-N 425.529 4.530 0 40 IJAB C[C@@H](Cc1cccs1)C(=O)N1CCC(c2nc3cnccn3c2NC(C)(C)C)CC1 19457134 IHTDGOOPMAPVGR-INIZCTEOSA-N 425.602 4.586 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cc(OCC)cc(OCC)c2)cc1 19647313 NVNXMKWRONGNFF-UHFFFAOYSA-N 448.519 4.903 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 19693899 UPRJPSXAQWVTAA-INIZCTEOSA-N 441.988 4.648 0 40 IJAB CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCCCN2Cc2cnn(C)c2)n1 19694386 DYUIABKNWFXEAO-HXUWFJFHSA-N 444.505 4.689 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20106755 DQLUWVAYLHAIKU-SFHVURJKSA-N 442.968 4.721 0 40 IJAB CCCCOc1c(Cl)cc(C(=O)NC[C@H](c2ccco2)N2CCOCC2)cc1Cl 20624933 ICNSEMMFOJSUAD-GOSISDBHSA-N 441.355 4.569 0 40 IJAB Cc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)c1 20848537 QIBWLCFIBCDAQN-UHFFFAOYSA-N 432.553 4.952 0 40 IJAB Cc1nc(N(C)c2ccccc2)sc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 22245557 CLYYAYPEDMSZOB-FMIVXFBMSA-N 432.593 4.691 0 40 IJAB Cc1nc(COc2ccccc2C(=O)NCc2ccc(CN3CCCCC3)cc2)cs1 22696589 ZTRGTVYNVKPIMJ-UHFFFAOYSA-N 435.593 4.946 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cccc2c1=O 24652197 DVOHDQVLRBMJOI-LJQANCHMSA-N 441.483 4.680 0 40 IJAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1 24832770 VYBPLBYNCSFZKN-IBGZPJMESA-N 429.586 4.591 0 40 IJAB Cc1sc2nc(SCCC(=O)N3CCc4ccccc43)n(C(C)C)c(=O)c2c1C 32871058 XEZHMRQNPICOMI-UHFFFAOYSA-N 427.595 4.727 0 40 IJAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4ccc(C)c(F)c4)ccc3C)nc2c1 33068101 LHFXSKBBXPDGIB-UHFFFAOYSA-N 446.482 4.982 0 40 IJAB Cc1cc(C)c(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)c(C)c1 33293186 GTIXWPFINWVVPX-UHFFFAOYSA-N 448.910 4.783 0 40 IJAB O=c1c2ccccc2c(-c2cccs2)nn1CN1CCN(c2cccc(Cl)c2)CC1 36748473 WLLRRLYNCLPUIO-UHFFFAOYSA-N 436.968 4.558 0 40 IJAB N[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl 39953897 NOFAPHVIBWLHAO-LADGPHEKSA-N 435.907 4.581 0 40 IJAB COCc1nn2c(ncc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 40397088 VFGJYGVPKNODEP-UHFFFAOYSA-N 448.885 4.698 0 40 IJAB COC(=O)COc1cc(-c2ccc(OC)cc2)nc2ccc(NC(=O)c3ccccc3)cc12 44167106 URXPXEVXAICBNC-UHFFFAOYSA-N 442.471 4.715 0 40 IJAB COCc1nc(OC)c2c(C)c(C(=O)N[C@H]3CCSc4ccc(Cl)cc43)sc2n1 58391103 BIZFVXWTEFNMCN-ZDUSSCGKSA-N 449.985 4.775 0 40 IJAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)cc2)cc1 59515899 RVBUVDZAFMGWLH-UHFFFAOYSA-N 442.968 4.521 0 40 IJAB CCc1nc(C(=O)Nc2ccc(N(C)C(=O)OC)cc2)nn1-c1c(Cl)cccc1Cl 60301864 HXDZJZCUJWWNAU-UHFFFAOYSA-N 448.310 4.591 0 40 IJAB O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1cccnc1 61239848 CQDRHAFDHNPCJH-UHFFFAOYSA-N 425.941 4.537 0 40 IJAB O=C(OCc1cn(-c2ccccc2)nn1)c1ccccc1SCc1cn2ccccc2n1 62639964 UGKOIYPQQBINMH-UHFFFAOYSA-N 441.516 4.564 0 40 IJAB C[C@H](NC(=O)Cn1ccc(=O)c2cccc(OC(F)(F)F)c21)c1ccc2ccccc2c1 72311085 PHURZIUOUWZMFU-HNNXBMFYSA-N 440.421 4.931 0 40 IJAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(C(=O)CCCc4ccccc4)C3)n2)c1 72350360 HECAUXIFPMCDDM-QHCPKHFHSA-N 427.548 4.576 0 40 IJAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)ccc1OCC(=O)NC(C)(C)C 100385097 HDAVVFIZHJVTTD-CECHMUTOSA-N 428.617 4.827 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 113937530 UIDRIKMYXCXYLS-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 214715495 CEMNFSUPFSWBOQ-LZYBPNLTSA-N 438.288 4.693 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCSCc1cccc(Cl)c1 219675488 MVGNBKTXONTPAD-ZDUSSCGKSA-N 428.779 4.919 0 40 IJAB CCc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 220270718 YPHGUVHPRBKNDV-GFCCVEGCSA-N 448.894 4.714 0 40 IJAB Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccccc2)cc1 222838516 WETDVEPOUQWPNO-FQEVSTJZSA-N 434.967 4.925 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 222920019 QXXWMVALPWIGAZ-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 222973716 PZDJEGMIGVQJNE-FQEVSTJZSA-N 432.539 4.901 0 40 IJAB COc1ccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223084352 COLGWSJCBJEVGH-IBGZPJMESA-N 442.625 4.651 0 40 IJAB CCc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223313881 RWWXLPNJPGEWQY-HKWRFOASSA-N 436.533 4.737 0 40 IJAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1 223840715 PGLJMSSQIIDUPP-UHFFFAOYSA-N 431.897 4.506 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 223887137 WMZBFTNKSHRCAL-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224077249 UQCYEYWSGUHYEI-SFHVURJKSA-N 433.017 4.763 0 40 IJAB Cc1cc(C(=O)N(C)Cc2ccccc2Cl)ccc1NS(=O)(=O)c1ccccc1 224088479 BWHWVTNJWCCFBU-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCC[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224246632 QKUZFEVYCFLHGB-ZDUSSCGKSA-N 429.369 4.737 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224276484 WHRVLBXDWSAGSA-INIZCTEOSA-N 437.367 4.562 0 40 IJAB Cc1cc(C(=O)N(C)Cc2ccccc2Cl)ccc1N(C)S(=O)(=O)c1ccccc1 224496671 WVKQWJJKUCZBOH-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 224560597 JQCWNFYXJVSHLZ-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224615378 VJOHDYOWCKQMAO-UHFFFAOYSA-N 439.158 4.980 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224802995 RGUMSBHILKRNTQ-SFHVURJKSA-N 438.955 4.816 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)cc1NC(C)=O 225310854 AJAXVWSQKAWCRD-UXHICEINSA-N 438.578 4.596 0 40 IJAB COc1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)c(OC)c1 225533485 UXIRFCSUVVRFHQ-UHFFFAOYSA-N 426.513 4.909 0 40 IJAB CCOc1cc(NC(=O)C[C@H](CC(=O)O)c2ccc(OC)cc2)cc(C(F)(F)F)c1 226752364 MVEVRFZNRKEOGV-CQSZACIVSA-N 425.403 4.700 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)[C@H]2CC=CCC2)CC1 257221374 DOTMGAXBWNZINQ-QHCPKHFHSA-N 430.592 4.916 0 40 IJAB Cc1ccc(Nc2cc(C)nc([C@H]3CCCN(C(=O)c4cn5cccnc5n4)C3)c2)cc1 257298533 RMDBGUQCWILXCJ-IBGZPJMESA-N 426.524 4.505 0 40 IJAB O=C(CN1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1)N1CCCCC1 257299831 RRTTURRPMALGCO-UHFFFAOYSA-N 445.529 4.883 0 40 IJAB Cc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)c2c(C)noc2n1 257326293 WWQSVXLYJJCNQY-FQEVSTJZSA-N 434.471 4.925 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC3CCCCC3)n2)C1 260714975 KXHZMCSHNSGAPO-HDICACEKSA-N 430.666 4.568 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4cccs4)CC3=O)cc2)cc1 408660221 WNVUZYHEZAYTHH-QGZVFWFLSA-N 435.501 4.628 0 40 IJAB COc1cccc(C(=O)C[C@@H](C(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408678740 CTVPDBFXOYDVHD-DEOSSOPVSA-N 436.529 4.610 0 40 IJAB CC1CCN(c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)CC1 408709298 ZDLNIBPDMIHPBB-FQEVSTJZSA-N 435.568 4.702 0 40 IJAB CCOc1cccc([C@@H]2C[C@@H]2C(=O)NC[C@@H](c2ccc(C(C)C)cc2)N2CCOCC2)c1 606422255 HVDJPSDUWVYLFQ-GSDHBNRESA-N 436.596 4.502 0 40 IJAB C[C@H](c1ccccc1Br)N(C)S(=O)(=O)c1ccccc1Br 621333325 OJXHTDOEUIIQOZ-LLVKDONJSA-N 433.165 4.593 0 40 IJAB NC(=O)c1ccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)cc1 643576056 GQELCRYCCTVRNM-UHFFFAOYSA-N 442.563 4.548 0 40 IJAB c1ccc2c(c1)OCC[C@@]21C[C@H]1c1nc(Cc2ccc(OCc3ccncc3)cc2)no1 680703503 XHKNJBJHLWZYRP-BKMJKUGQSA-N 425.488 4.842 0 40 IJAB Cn1cc(CN(Cc2cnn(Cc3ccccc3)c2)c2ccc(Br)cc2)cn1 1197658076 CRFHJNQXNACHON-UHFFFAOYSA-N 436.357 4.634 0 40 IJAB O=C(Nc1ccccc1)c1cccc(C(=O)N(Cc2ccccc2)[C@H](CO)C2CCC2)c1 1630955547 IGRBGTQBECELFC-RUZDIDTESA-N 428.532 4.742 0 40 IJAB Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 892215 JIVJFNCQNDIMFN-UHFFFAOYSA-N 428.517 4.709 0 40 IJAB CCC(=O)N(CCc1ccc(OC)c(OC)c1)c1nc(-c2ccc(OC)cc2)cs1 929187 YRBJYKZZHGMBDZ-UHFFFAOYSA-N 426.538 4.822 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 931921 NLNRTOHYQMOGQE-JOCHJYFZSA-N 435.593 4.831 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2c3c(sc2n1)C[C@H](C)CC3 1326317 KUWZSZOKRZCHPH-CYBMUJFWSA-N 426.611 4.921 0 40 IJAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1c(C)cc(C)cc1C 1353560 YRPLIHKVCYGMNG-UHFFFAOYSA-N 433.483 4.922 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 1379283 WOYCTGNSNCBWDJ-QHCPKHFHSA-N 436.533 4.579 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1 2232488 ZJXCBLSIWFNOHY-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Nc1c(C(=O)Nc2cccc(F)c2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1 2337911 JCDWMMSYZVCHLT-UHFFFAOYSA-N 429.430 4.746 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3)c3ccccc3n2)cc1OC 2633962 FRHMNIOCAMXJFG-UHFFFAOYSA-N 442.471 4.715 0 40 IJAB CC(C)c1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 4111608 AFJANWBPFDEJLC-XCBFCAQUSA-N 446.584 4.533 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3ccc(F)cc3c2=O)cc1 8598710 SJSKIMICNLIGDD-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB COC(=O)c1cc(-c2c(-c3ccc(OC)c(C)c3O)nc(C)nc2C(F)(F)F)c(C)o1 8925901 BSRGPJOHVQSCEJ-UHFFFAOYSA-N 436.386 4.848 0 40 IJAB COC[C@H](C)n1c(S[C@@H](C)c2nnc(-c3cccc(C)c3)o2)nc2ccccc2c1=O 8942037 VMNAQYUTTAMDON-HOTGVXAUSA-N 436.537 4.816 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc21 8959964 ZGBLMGAXTOODEM-UHFFFAOYSA-N 448.519 4.843 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239293 ZKFRGWGNDACESA-QZTJIDSGSA-N 447.486 4.566 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 9295654 SYZRIZXPCCHZBR-UHFFFAOYSA-N 446.532 4.688 0 40 IJAB COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CSC3)cc1 9363786 NUVHIPCFEMAAHA-UHFFFAOYSA-N 430.327 4.643 0 40 IJAB COc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1OC 9377227 IPLFGZSMWVPERS-UHFFFAOYSA-N 447.560 4.949 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(Cl)cc2)NC(=S)N1 9540545 GZDLPVDQSZWJNY-MRXNPFEDSA-N 425.863 4.790 0 40 IJAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1 10187579 MHAJOVWFUIWFMR-SFHVURJKSA-N 437.908 4.718 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1ccc(C(=O)N(C)C)cc1 12778235 FSDXPMILUBFHTD-UHFFFAOYSA-N 438.325 4.774 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccc(C)cc2)c1 13098764 XVSAYTIWXJUWJJ-UHFFFAOYSA-N 444.560 4.660 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 13113128 JLLFJEQMFHXLAJ-CYBMUJFWSA-N 428.838 4.601 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1cnsn1)c1ccc(F)cc1 13494337 DFURVQSRXXIABN-NRFANRHFSA-N 438.528 4.514 0 40 IJAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1CCOCc1ccccc1 13614940 DXKZNQKDLRKXJK-KNJLRNSFSA-N 437.539 4.942 0 40 IJAB CCOc1c(Br)cc(C(=O)Nc2ccccc2Br)cc1OC 16027408 RTCROXDFGBAIRN-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2OCc2ccccc2)NC(=S)N1 16606873 VMESKMPYMCCAKS-QHCPKHFHSA-N 447.535 4.836 0 40 IJAB CC[C@@H](CO)NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 16611357 PRDZLRDDMPKQLM-INIZCTEOSA-N 428.754 4.551 0 40 IJAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1C 17052828 DLCDBWCWNNECIZ-UHFFFAOYSA-N 446.482 4.577 0 40 IJAB O=C1CC[C@@]2(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)Sc3ccccc3N12 17579136 BXSJGJWPFYIETO-FQEVSTJZSA-N 429.473 4.656 0 40 IJAB COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc(OC)c1OC 18256158 ZPINJJOPURFFNV-GKHNXXNSSA-N 432.513 4.823 0 40 IJAB biogenic,in-vitro CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cc(C(C)C)n[nH]4)C3)noc2n1 19521974 MUPASTVQRBSKDT-LBPRGKRZSA-N 435.450 4.670 0 40 IJAB Cc1nc([C@H]2CCCN2Cc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1 19755012 BRQNXFZPPVEPHA-JOCHJYFZSA-N 438.934 4.845 0 40 IJAB COc1ccccc1CN1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 19755853 RBXMYCMIUQCNKW-JOCHJYFZSA-N 446.551 4.782 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1C 22368979 UKZMXNPRTZTMTG-IBGZPJMESA-N 440.540 4.515 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)c1)[C@@H]1CCCO1 25904532 JPEJSBOJYBCZQL-JTHBVZDNSA-N 432.545 4.654 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 27663419 PHHVWINOQJNKNU-KRWDZBQOSA-N 442.512 4.695 0 40 IJAB CCCOc1ccc(-c2nsc(NC(=O)COc3ccc(C)c(C)c3)n2)cc1OC 28287260 QUZGHVBGODCSJL-UHFFFAOYSA-N 427.526 4.637 0 40 IJAB C[C@H](O)c1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 28637367 ZYHWDBVIUWBPCO-QMMMGPOBSA-N 440.087 4.948 0 40 IJAB O=C(O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21 31424869 JGZVUTYDEVUNMK-UHFFFAOYSA-N 445.210 4.671 0 40 IJAB in-vitro O=C(Nc1nc(-c2ccc(Br)s2)ns1)c1ccc(Br)o1 32593573 CDFLYLLEBPMMPG-UHFFFAOYSA-N 435.122 4.637 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)Nc1cccc(F)c1 32741828 SEJLXCJPZMMMRJ-UHFFFAOYSA-N 447.495 4.938 0 40 IJAB Cc1ccc(-c2nc(CN3C(=O)[C@@H](c4ccccc4)N(Cc4ccccc4)C3=O)no2)cc1 32818834 SCPBUQPRSRJQFX-HSZRJFAPSA-N 438.487 4.751 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1-c1noc(C2CCCCC2)n1 33013453 DYWMBLLIAUYHJK-UHFFFAOYSA-N 427.526 4.902 0 40 IJAB COc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccc(F)cc2)c1 38501495 XYKQVYIXAGBYJD-UHFFFAOYSA-N 435.430 4.990 0 40 IJAB Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)N(C)Cc4ccccc4)s3)c2C)cc1C 38654761 SECZPRGTZGLUAJ-UHFFFAOYSA-N 431.565 4.897 0 40 IJAB O=C1C[C@@H](N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2)C(=O)N1c1cccc(F)c1 38783670 CYWDRFVTCRMRAZ-ZEQKJWHPSA-N 439.490 4.587 0 40 IJAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 40116313 UAVXBLAVZQJLCX-DEOSSOPVSA-N 449.526 4.874 0 40 IJAB CCc1ccccc1O[C@H]1C(=O)N(Cc2cccc(NC(C)=O)c2)[C@H]1c1cccc(OC)c1 40157774 VYQXULRNMRVOOQ-IZZNHLLZSA-N 444.531 4.747 0 40 IJAB CCc1nn2c(nnc3c(=O)n(CCc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40395895 PTZARZILVBXUKF-UHFFFAOYSA-N 429.911 4.565 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCCN(Cc3ccccc3Cl)C1)CC(C)(C)O2 44855473 VAOLLWUNFIZNCR-AVRDEDQJSA-N 442.987 4.979 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@H](C)COCC(F)(F)F 58175588 VRVFTSGUZIWQPL-LLVKDONJSA-N 431.252 4.517 0 40 IJAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 61997018 FDNWYOKGMVYWCS-SWXWDQRWSA-N 426.988 4.696 0 40 IJAB biogenic CC[C@H](NC(=O)COc1c(C)cccc1C)c1noc(-c2cccc(Br)c2)n1 72275054 LQPULXZZLXLKSO-KRWDZBQOSA-N 444.329 4.762 0 40 IJAB CCOC(=O)c1sc2ncnc(N[C@H](CC(=O)OC(C)C)c3ccccc3)c2c1C 72307598 RNCVALBBVAJARA-MRXNPFEDSA-N 427.526 4.671 0 40 IJAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccccc2OC)cc1 79191168 WCMVYNKTKQQHLV-QGZVFWFLSA-N 444.439 4.624 0 40 IJAB biogenic O=C(NCc1sccc1Br)[C@@H]1CCCN(c2nc3ccccc3s2)C1 84603581 PMXNNKRCTHQYLO-GFCCVEGCSA-N 436.400 4.653 0 40 IJAB Cc1csc(SCC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 90608160 NXHOKHFUAWPXTL-UHFFFAOYSA-N 436.546 4.663 0 40 IJAB CC(C)(C)OC(=O)NCC1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 95087885 QLWWDLQRGPXGQX-UHFFFAOYSA-N 438.547 4.965 0 40 IJAB Cn1ccnc1CN1CCC(C(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)CC1 95389752 NMJKMEICGLTMQF-UHFFFAOYSA-N 437.975 4.536 0 40 IJAB CCc1cccc(CC)c1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929349 HNILOWHGTIDWBZ-RUZDIDTESA-N 440.547 4.773 0 40 IJAB OCC[C@H](Nc1nc(-c2cccnc2)nc2ccccc12)c1ccccc1Br 96005732 OEVDHAHYHXXSGZ-FQEVSTJZSA-N 435.325 4.990 0 40 IJAB CC[C@H](Oc1cccc(OC)c1)C(=O)NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2)CC1 100744807 GHEDFBOKAQESJO-NRYAXDJKSA-N 448.567 4.728 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1 216460007 WTUWLQFGZOETCY-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CC[C@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(OC)c(OC)c1 218858715 OXSHUWSMOFBPFF-HNNXBMFYSA-N 442.737 4.766 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220720363 YEQXWJLOWKTFIV-FXAWDEMLSA-N 437.005 4.687 0 40 IJAB CC(C)n1c(Cl)nc2cc(C(=O)N(Cc3ccco3)Cc3ccc(C(=O)O)o3)ccc21 222553627 UUYUWQJKJHXSDK-UHFFFAOYSA-N 441.871 4.997 0 40 IJAB Cc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1C 222555659 LGCKHAIPYDPKSH-QFIPXVFZSA-N 436.577 4.520 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223121779 NSCUAEFAEFWREI-FQEVSTJZSA-N 438.612 4.737 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 223131844 LRMCYSQOFJZESH-OAQYLSRUSA-N 426.626 4.952 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1C 223145365 QSLZXHAMVUPIKG-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(CC)cc1 223981653 CBPPWAXTBCTBAQ-VWLOTQADSA-N 438.612 4.914 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)c1 224125932 RDMSBRBFAZQWDR-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224182360 MCOLLEOEFSFSJL-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC2CCCC2)cc1 224187390 RCSUAWFPPBOBQA-VWLOTQADSA-N 436.596 4.802 0 40 IJAB CCCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224246421 VZRQGCTWSIIJEY-UHFFFAOYSA-N 429.369 4.739 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 224536260 VIIZRJPUWDRQJM-QGZVFWFLSA-N 426.563 4.915 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 224673571 PTIWZZNXDJMCJU-LJQANCHMSA-N 442.600 4.843 0 40 IJAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224812567 KWXSSJOCIWQATG-GOSISDBHSA-N 442.987 4.757 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)c1 225168970 NHGOKSYOADUVNL-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB CCCCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 225853678 BGNPNEVPYILXBA-UHFFFAOYSA-N 430.595 4.955 0 40 IJAB Cc1nc(Nc2cccc([C@@H]3CN(Cc4cn(C)c5ccccc45)CCO3)n2)sc1C 257232523 GLFSVKLPGWAQJW-QFIPXVFZSA-N 433.581 4.964 0 40 IJAB Cc1cccc(Nc2cc(C)nc(C3CCN(C(=O)c4cn5cccc(C)c5n4)CC3)c2)n1 257243739 IIIVWNQLSUGWEY-UHFFFAOYSA-N 440.551 4.813 0 40 IJAB Cc1nc2cc([C@H]3CCN(CC4CCCCC4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C 257341715 ZLOVJNQMTMJSDG-NRFANRHFSA-N 439.648 4.563 0 40 IJAB Cc1nc2cc([C@H]3CCCCN3CC3CCCCC3)nn2c(C)c1CCC(=O)NC1CC1 257343316 ZSJLZWPILRCYSQ-XMMPIXPASA-N 437.632 4.665 0 40 IJAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)o1 408562367 PDVKWSYPDVPFLA-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408597406 VEMMGLJUEHNPLU-IBGZPJMESA-N 449.359 4.522 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408642521 NBNREZZJPBYWFF-CQSZACIVSA-N 435.307 4.552 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2cccc(F)c2)N[C@@H]1c1ccc(OC)cc1OC 408990144 MWCBOHMGCNWXRR-OAQYLSRUSA-N 444.528 4.614 0 40 IJAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409355204 JPSLKXRKRMGGEZ-OOWUWCJESA-N 440.521 4.548 0 40 IJAB CC[C@@H](C)c1ccccc1OCC(=O)N1C[C@H](CC(=O)N(C)C)c2cc(Cl)ccc21 607515958 FIKKEORGOLTHNH-SJORKVTESA-N 428.960 4.841 0 40 IJAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c12 790202 VNCLMFOXWMKBQI-QHCPKHFHSA-N 432.564 4.955 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 915507 GWTYECGMZSXWRJ-UHFFFAOYSA-N 439.924 4.730 0 40 IJAB Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c2c1C 926543 YXFMZFBYPLEWPK-UHFFFAOYSA-N 448.615 4.972 0 40 IJAB CC[C@@H](C)OC(=O)[C@@H](C)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O 958420 RHQUUHOWSSSNTQ-GDBMZVCRSA-N 441.553 4.538 0 40 IJAB Cc1ccc(C(=O)NC(Nc2nc3c(s2)CCCC3)(C(F)(F)F)C(F)(F)F)cc1 2308772 IXOHRCUOKMABJS-UHFFFAOYSA-N 437.409 4.993 0 40 IJAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12 2691111 AQXAPSBGHACVAK-UHFFFAOYSA-N 427.884 4.675 0 40 IJAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccccc3Br)n2)cc1 3290905 LKOGKTZKIDYYPM-UHFFFAOYSA-N 431.311 4.677 0 40 IJAB Cc1c(NC(=O)[C@@H](C)Oc2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 3310268 WYHDOSGRKLLBQQ-LJQANCHMSA-N 443.503 4.683 0 40 IJAB Cc1nc(SCC(=O)NC(=O)NCCC(C)C)c2c(-c3cccs3)csc2n1 3379797 GAJZCNXDMUSUMU-UHFFFAOYSA-N 434.612 4.692 0 40 IJAB O=C(COc1cccc2cccnc12)Nc1nnc(SCc2ccc(F)cc2)s1 3427071 VTMPGBZEPGRQEM-UHFFFAOYSA-N 426.498 4.535 0 40 IJAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 3504358 OIZKWHRWFHNTBJ-SFHVURJKSA-N 444.560 4.652 0 40 IJAB Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)n1 4388361 ZIEBLUOERWGLBU-UHFFFAOYSA-N 439.566 4.585 0 40 IJAB Cc1cc(C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)c2ccccc2n1 8383448 OKIHSTSVWKMAHR-UHFFFAOYSA-N 425.440 4.802 0 40 IJAB O=c1c2cc(Cl)ccc2ncn1Cc1cc(F)cc2c1O[C@@H](c1ccsc1)OC2 8733845 QWTSRRWSIYWJPP-NRFANRHFSA-N 428.872 4.907 0 40 IJAB Nc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3F)ccc12 8783381 ODLXJZLPGICOFC-UHFFFAOYSA-N 425.416 4.805 0 40 IJAB COCCCNC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O 8791472 VOWALIDUQKNNOX-UHFFFAOYSA-N 433.504 4.908 0 40 IJAB biogenic COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2Cl)c1 9158692 CPYZEIKAXZMMRX-UCFCWBNQSA-N 429.944 4.866 0 40 IJAB Cc1cccc(C(=O)N[C@H](OC[C@@H]2CCCN3CCCC[C@H]23)C(Cl)(Cl)Cl)c1 9170136 CLNSIKDNQYFEGP-YQVWRLOYSA-N 433.807 4.702 0 40 IJAB biogenic CC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21 9172534 WTWMEMNZHLNQRD-UHFFFAOYSA-N 436.961 4.548 0 40 IJAB CC(C)COc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9190705 OVFOCFRYPMGKMH-QHCPKHFHSA-N 443.609 4.674 0 40 IJAB O=C(Nc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1)c1cccs1 9195019 ODYDOMQFGOJFSS-UHFFFAOYSA-N 427.279 4.931 0 40 IJAB COCc1cc(C)nc2sc(C(=O)Nc3cc(C)c(C)cc3Br)c(N)c12 9234269 JNLAQOAXECAMCH-UHFFFAOYSA-N 434.359 4.965 0 40 IJAB O=C(c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 9411082 IRPULAJQASJBJI-YQVWRLOYSA-N 445.445 4.899 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ncnc3ccccc23)sc2c1CCCC2 9414626 PUZGKZPPOZYDLF-CYBMUJFWSA-N 441.578 4.866 0 40 IJAB Cc1ccc(C)c(-c2nn([C@@H](C)C(=O)N3CCc4ccccc4C3)c(=O)c3ccccc23)c1 9503109 WMEVJTPRHSXXOB-FQEVSTJZSA-N 437.543 4.826 0 40 IJAB CC(C)N(C(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1)c1ccccc1 9737908 PNAOSQNZWKDSPD-UHFFFAOYSA-N 431.565 4.516 0 40 IJAB Cc1ccc(NC(SCc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974057 HYQJVDKUSUOIKI-UHFFFAOYSA-N 443.956 4.564 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10054981 TTXHBLFAMJGIEQ-UHFFFAOYSA-N 442.440 4.700 0 40 IJAB O=C(Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1)c1ccc(Cl)cc1 11665536 FKZVDHKRAWNKPK-UHFFFAOYSA-N 426.867 4.759 0 40 IJAB CSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 11913709 VTIMUBGNIHPXIR-VGSWGCGISA-N 435.545 4.856 0 40 IJAB O=C(CN1[C@H]2CC[C@@H]1CC(O)(c1ccco1)C2)N1c2ccccc2Sc2ccccc21 12114626 OAGYOQJFPVVJPZ-OXUKXLDXSA-N 432.545 4.924 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCc4ccccc4C3)nnc2-c2ccccc2)c1 12350382 WWBULBCWXLDPMW-UHFFFAOYSA-N 440.572 4.920 0 40 IJAB COc1cc(C(=O)NCCCCOc2ccc(F)cc2)ccc1OCc1c(C)noc1C 12392510 KBHUFYGJKSZFLD-UHFFFAOYSA-N 442.487 4.607 0 40 IJAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)s1 12592335 PAMNDVOOJHDGHF-CVEARBPZSA-N 442.610 4.908 0 40 IJAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1CCCN(C(=O)c2ccco2)C1 12796793 HPNBKDFFZMKGSO-SCEBHNAPSA-N 440.543 4.545 0 40 IJAB Cn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1-n1cccc1 12955781 OCMTXFOAIXCCAB-UHFFFAOYSA-N 430.512 4.890 0 40 IJAB O=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13688123 ZIWWSAFWFPFPQI-UHFFFAOYSA-N 432.611 4.513 0 40 IJAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c1OC 13811564 JSWPRIAHPPABAV-NOZRDPDXSA-N 438.487 4.508 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC[C@@H]2COc3ccccc3O2)cc1 14129219 SVMFXWKLIHPNMW-HXUWFJFHSA-N 442.515 4.732 0 40 IJAB Cc1nc2cc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)ccc2n1-c1ccccc1 14357470 XSOBLVAOSGVUNO-HSZRJFAPSA-N 439.515 4.685 0 40 IJAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccc(F)c(Cl)c1 15829680 ZFGMAUYMCWVQQI-UHFFFAOYSA-N 447.948 4.741 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1cccc(C(F)(F)F)c1 15882537 OSBJHZCPXDPODY-UHFFFAOYSA-N 449.483 4.869 0 40 IJAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)oc2ccccc12 16000336 HWSMEWGFBWLJPZ-UHFFFAOYSA-N 434.517 4.814 0 40 IJAB COc1ccc(-c2c/c(=N\[C@H](CCSC)C(=O)O)c3cc(C)c(C)cc3o2)cc1OC 16738659 MZOJDDAAHPPERT-UPZJTNLBSA-N 441.549 4.841 0 40 IJAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)cc1 16749737 ZMCIOQGPXAYHKZ-QHCPKHFHSA-N 435.520 4.944 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@H]1CN(Cc2ccc3ncccc3c2)CCO1 19697683 ORMBTKZOBJITIS-OAQYLSRUSA-N 431.561 4.725 0 40 IJAB Cc1ncc(CN2CCCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)s1 19741128 HMZVQJCKLDSWPQ-JOCHJYFZSA-N 447.608 4.757 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)n2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)cc1 20095484 MHRSGOPMUKYFBN-GOSISDBHSA-N 443.547 4.808 0 40 IJAB C[C@H]1CCCN(Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)C1 20109039 KZDWSVOIHHHZOO-IBGZPJMESA-N 445.529 4.900 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1 20610013 XVLHGRIJWKSXHN-UHFFFAOYSA-N 443.290 4.997 0 40 IJAB CCc1nn2c(C)c(C(=O)Nc3cc(C)ccc3OC)nnc2c1-c1ccc(Cl)cc1 20672678 GIOGXBRJGOADOM-UHFFFAOYSA-N 435.915 4.885 0 40 IJAB Cc1cccnc1-n1c(C)c(C)c2c1ncn1nc(-c3ccccc3Br)nc21 21801593 KPMZUBKKPUYSAW-UHFFFAOYSA-N 433.313 4.818 0 40 IJAB COc1ccc([C@@H](c2sc3ncnn3c2O)N2CCC(Cc3ccccc3)CC2)cc1 22609424 DEZMOXDFNQNIBK-NRFANRHFSA-N 434.565 4.549 0 40 IJAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3ccc(Cl)nc3)[C@@H]2c2cccs2)cc1 22966385 QWWZJFAOPFHVQT-LAUBAEHRSA-N 426.925 4.943 0 40 IJAB O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCO[C@H](c2ccccc2)C1 30764944 NAWJPIHPJOWCJJ-QFIPXVFZSA-N 429.545 4.874 0 40 IJAB CSc1cccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 33141807 JXJUIDSKZPAUTM-UHFFFAOYSA-N 432.592 4.856 0 40 IJAB Cc1nn(C)c(C)c1[C@H](C)NC(=O)c1cc(C2CC2)nc2c1c(C)nn2Cc1ccccc1 36616063 JSLNILGAZDDUDG-HNNXBMFYSA-N 442.567 4.507 0 40 IJAB CCc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)cc3)n2)cc1 38651873 CSVRSVZDCUXJNM-UHFFFAOYSA-N 443.525 4.992 0 40 IJAB Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)c1 39744669 QKCDHSJEMFEUJP-UHFFFAOYSA-N 433.596 4.862 0 40 IJAB O=C(NCc1ccc(OC(F)(F)F)cc1)N[C@H](C(=O)Nc1ccccc1)c1ccccc1 40139380 HAQNKEAVRTYOGK-FQEVSTJZSA-N 443.425 4.764 0 40 IJAB CCC(CC)c1nnc(NC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)s1 40140603 NKUFBQNDSXZPLH-UHFFFAOYSA-N 429.567 4.668 0 40 IJAB COc1cccc(CCCNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 44906861 NFPLFMUHYPWKQO-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)c1 46079095 NLYUEQFHHILFKN-UHFFFAOYSA-N 434.467 4.688 0 40 IJAB COc1ccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)ccc2c1 48287442 PWSRWQBDOMVWQL-QWRLVCTISA-N 446.591 4.672 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc2c(c1)OCCO2 49005103 LLDYSNOHTOZKDW-SFHVURJKSA-N 432.524 4.858 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488788 ROJRNCPIDGXUJH-INIZCTEOSA-N 445.585 4.778 0 40 IJAB CN(Cc1ccccc1C(F)(F)F)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1 58618328 NWGSNKOFLJWOCP-IBGZPJMESA-N 446.494 4.767 0 40 IJAB Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 65512523 GJPUVIKJDSUTGT-LJQANCHMSA-N 427.522 4.598 0 40 IJAB O=C(NCc1ccc(F)cc1Cl)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1 67261712 KBPMMUKELMAERF-UHFFFAOYSA-N 442.281 4.705 0 40 IJAB Cc1c(CCC(=O)NCc2ccccn2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 71283326 UVJGDNOZTPESTR-UHFFFAOYSA-N 446.547 4.773 0 40 IJAB Cc1cc(C)n2ncc(CN3CCCCC[C@@H]3Cc3c(C(N)=O)sc4ccccc34)c2n1 72370689 QGCKXTWQBUKZIF-LJQANCHMSA-N 447.608 4.647 0 40 IJAB Cc1cccnc1[C@@]1(O)CC[C@@H]2CN(Cc3ccccc3OCc3cccc(F)c3)C[C@@H]21 72392532 BTQWPZCZVJBBPJ-SSEPRJSISA-N 432.539 4.838 0 40 IJAB O=C(CSc1ccc(F)cc1)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 77177489 QYCNEZHXPIJUCE-CQSZACIVSA-N 431.533 4.982 0 40 IJAB Cc1cc(C(=O)N2CCC[C@H](CN(C(=O)c3ccc(F)c(C)c3)C(C)C)C2)ccc1F 95979876 NUWRGIXSFLXBLA-IBGZPJMESA-N 428.523 4.985 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)[C@@H](C)c3ccccc3)CC2)on1 100743947 RYKDUZQQOGTYDL-IRFCIJBXSA-N 447.583 4.700 0 40 IJAB CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)N(C(=O)c2cc3cc(OC)ccc3nc2C)c2ccccc21 106171424 ZDFSZARWODGXDG-YGKZAACZSA-N 445.563 4.989 0 40 IJAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)[C@@H](C(=O)C(F)(F)F)C[C@]4(C)[C@H]3CC[C@]12C 118933689 DEMBSTKGTUKIOV-GUCIDVQISA-N 428.491 4.887 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1SC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220735644 VIUAWVOGNLHRFA-QGZVFWFLSA-N 426.991 4.554 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1 222547248 SHBBSBYMTFPFJO-NLFFAJNJSA-N 438.612 4.912 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2cccc3ccccc23)cc1 222846528 GGHAEPIYIDMZDP-UHFFFAOYSA-N 444.556 4.903 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223259562 BONJHQNGWCEPMZ-BKMJKUGQSA-N 428.576 4.784 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 223437824 XFZZKFMBQIRCSY-OAQYLSRUSA-N 448.966 4.888 0 40 IJAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCC2CCCCC2)cc1 223751638 QWUIQZDESSVTSM-UHFFFAOYSA-N 434.989 4.616 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223826895 YKTRGFNVLLUWFQ-SFHVURJKSA-N 428.960 4.503 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)N[C@@H](C)CCc2ccccc2)c1 224125458 GFTUXZIAGKXELL-FQEVSTJZSA-N 436.577 4.571 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@@H](C)C(=O)NCC(C)C 224139844 NPOXRSMCOVRBLJ-IBGZPJMESA-N 430.589 4.557 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1N(C)S(=O)(=O)c1ccccc1 224299501 PXMNHWNLJORHDU-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB Cc1ccc(C(=O)N2CCCC(C)(C)C2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224319978 CSJJJPBBTKCQDZ-UHFFFAOYSA-N 434.989 4.736 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 224593364 YVVZYESECXITJO-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224612987 WVSVHJSYCACESN-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB CCOC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 224936252 ZUHMFQVCWQUFPF-UHFFFAOYSA-N 436.744 4.714 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)c1 225623349 QPGQGQYYPBPYGA-XZOQPEGZSA-N 434.565 4.601 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 225756236 NIJXKCLNACXWEK-UUYOSTAYSA-N 436.577 4.613 0 40 IJAB CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(I)c1 226333317 SRNWNALUYFSMCZ-CSKARUKUSA-N 426.225 4.586 0 40 IJAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cc3cccs3)C2)n1 257230189 GBFJBGUUXCRUOV-QGZVFWFLSA-N 441.000 4.873 0 40 IJAB CC(=O)NCc1cc([C@H]2CCCN2Cc2cccc(OCc3ccc(F)cc3)c2)ccn1 257252775 JWCRAYUDSGXJOM-AREMUKBSSA-N 433.527 4.773 0 40 IJAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)C[C@@H]1Cc1ccccc1 257282185 OSSUPSYENDDRDF-QFIPXVFZSA-N 448.582 4.720 0 40 IJAB CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1 257300059 RSSKZHKSEXSRGW-YSXIEMCBSA-N 448.567 4.880 0 40 IJAB COCc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 257310997 UHMMGHXUQMLAHI-KESTWPANSA-N 434.540 4.599 0 40 IJAB Cc1ccccc1Cc1ccc(C2CCN(C(=O)[C@H]3Cc4ccccc4CN3C)CC2)nc1 257325495 WTDPSRKOFUYAAZ-MUUNZHRXSA-N 439.603 4.744 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)n(C)n1 257334269 YFEZMLHBQQIPFY-KRWDZBQOSA-N 426.948 4.796 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 408563817 REYARYDORKSSAM-XSFVSMFZSA-N 447.487 4.678 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(F)c1 409258968 WHHPGHQICYZMJB-UHFFFAOYSA-N 448.903 4.676 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)cc1 409410566 OCBOKFIDZRIVAV-UHFFFAOYSA-N 441.018 4.711 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(O)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524731683 HHOCKYFWKJSYOZ-QHCPKHFHSA-N 429.520 4.593 0 40 IJAB biogenic CC(C)(C)OC(=O)COc1ccc(NC(=O)COc2ccc(Cl)c(Cl)c2)cc1 1748610 BPACRJXSMRJTBX-UHFFFAOYSA-N 426.296 4.731 0 40 IJAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3cccs3)CC4=O)nc(C)c2c1 2372990 CRXOTDMKDPATKC-AWEZNQCLSA-N 431.521 4.845 0 40 IJAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1Cl 2454272 DKGHDUWPSFXNIC-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc12 2497182 OIJQNJOFWQZIGY-UHFFFAOYSA-N 445.518 4.560 0 40 IJAB Cc1ccc(CNC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3329716 PQQGKAUGPOZKJR-UHFFFAOYSA-N 436.577 4.514 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(C(F)(F)F)n1C)c1ccccc1 3440201 WMTJNXUITYZJNH-INIZCTEOSA-N 436.459 4.623 0 40 IJAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1cccnc1 3495829 UJTOTJXUJFUXHR-MAUKXSAKSA-N 436.537 4.795 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(F)cc2)s1 8827394 LXBCYUILVNKJMZ-QGZVFWFLSA-N 441.871 4.749 0 40 IJAB Cc1ccc(Nc2nc(N3CCN(c4cccc(Cl)c4)CC3)nc3nccnc23)cc1C 9074512 AFYDPSMSSXITOW-UHFFFAOYSA-N 445.958 4.760 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9158357 GZFYNFKVCZYUAI-OAQYLSRUSA-N 432.863 4.908 0 40 IJAB CCOC(=O)c1c(C)n(-c2ccc(N(CC)CC)cc2)c2ccc(OCCN(C)C)cc12 9246628 RTPPCVTZMQSNGI-UHFFFAOYSA-N 437.584 4.902 0 40 IJAB COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 9354717 WOBUTDYUDOVMSO-VWLOTQADSA-N 442.515 4.979 0 40 IJAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCC[C@@H]12 9491902 GIDBLFMYQGUNMN-RCZVLFRGSA-N 445.954 4.768 0 40 IJAB COc1cc(C(C)=O)ccc1OCC(=O)N1CCc2sccc2[C@@H]1c1cccs1 9534737 XOLWJOPPWUZZHS-JOCHJYFZSA-N 427.547 4.574 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nc(-c2ccncc2)n[nH]1 9609737 AJDIDWLVWXUVEF-UHFFFAOYSA-N 439.928 4.531 0 40 IJAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 9663864 JMNWZEJTRXSOBQ-UHFFFAOYSA-N 449.349 4.521 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c1 9712722 YKGOWLHPRZREHJ-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9824416 ZTAIOJGARIIMAO-MRXNPFEDSA-N 439.566 4.615 0 40 IJAB CSc1ccccc1NC(=O)CN(C)CC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 10025401 NFZJINTZQGTUEH-IBGZPJMESA-N 447.604 4.823 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C 10337258 AIPUZKFWYWRHHN-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB COc1cc(OC)cc(C(=O)N(CCCn2ccnc2)c2nc3ccc(C)cc3s2)c1 10381563 BQRMZLQVASJATJ-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@H](c2nc3ccccc3cc2N)C1 12088076 CKYUOENOLDUCAN-KRWDZBQOSA-N 429.549 4.664 0 40 IJAB CCOc1ccccc1OCCCC(=O)N[C@H](CCSC)c1nc2ccccc2[nH]1 12506529 OYQPEMWWDUWUEP-LJQANCHMSA-N 427.570 4.731 0 40 IJAB O=C(C1C[C@@H]2CCC[C@H](C1)C21SCCS1)N1CCN(c2ccccc2Cl)CC1 12542913 WBDWEJKMDXMPOD-AYHJJNSGSA-N 437.074 4.991 0 40 IJAB COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)o1 12567089 OUPKXTSFZAOROL-UHFFFAOYSA-N 426.881 4.711 0 40 IJAB Cc1ccc(Sc2ccc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)cc2)c(C)c1 12604633 NRYNNLZOCWOIFA-UHFFFAOYSA-N 440.546 4.700 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)c2ccccc12 12801003 WFGKAIZWJPSOMF-IEBWSBKVSA-N 434.511 4.717 0 40 IJAB COc1cc(CN(C)C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)ccc1OC(F)F 13095414 POCBMJNANGIBQC-SOFGYWHQSA-N 441.858 4.639 0 40 IJAB CCc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 13110157 PFOGQRQFFQXFHA-HNNXBMFYSA-N 434.458 4.694 0 40 IJAB Cc1cnc(C(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)cn1 14197570 JJVIWRVAAAKPEL-UHFFFAOYSA-N 431.927 4.622 0 40 IJAB CS(=O)(=O)N(CCCC(=O)N1CCCc2ccccc21)c1cc(Cl)ccc1Cl 14396648 FYEMZUWVPFDAAZ-UHFFFAOYSA-N 441.380 4.519 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1 14698728 YSBOWSSOQYTEMB-UHFFFAOYSA-N 441.361 4.919 0 40 IJAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)c1 15348612 MEIWLVNFKFGSNV-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)Nc1ccc(F)cc1F 15680811 HIPUDMWNWQHXFB-UHFFFAOYSA-N 440.471 4.532 0 40 IJAB C/C=C/c1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc(OC)c1OC 16263273 NWIPEDDJMAVTLY-RRFGBZISSA-N 425.916 4.643 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Br)c2)cc1 16639184 SLWLOMKYWQSKMD-UHFFFAOYSA-N 437.359 4.763 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 19358094 JLXZZURWRYQYQF-UHFFFAOYSA-N 425.916 4.736 0 40 IJAB COc1cccc(CN2CCC[C@](Cc3ccccc3-c3ccncc3)(C(=O)N(C)C)C2)c1 19579535 BRIQTOREPHRLNU-MUUNZHRXSA-N 443.591 4.670 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cl)cc2)C12CCCCC2 20732749 ZPHFAMLKRMSADM-OAQYLSRUSA-N 426.944 4.867 0 40 IJAB Cc1cc2ccccc2n1CC(=O)Nc1ccnn1Cc1cc(Br)cs1 21599287 NRHVKGKMWILAAV-UHFFFAOYSA-N 429.343 4.657 0 40 IJAB O=C(COc1cccc(Cl)c1)NN1C(=O)c2ccccc2N[C@H]1c1ccccc1Cl 22028330 DODYXYYUCVBDKD-OAQYLSRUSA-N 442.302 4.670 0 40 IJAB C[C@@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)C(=O)N1CCCC1 23484340 QPFDNRBSJOMKHE-GDBMZVCRSA-N 432.659 4.798 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1C(=O)N1CCCCCC1 26119593 PIVFYKRVDKRBOH-UHFFFAOYSA-N 432.611 4.842 0 40 IJAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)C(c1ccccc1)c1ccccc1 32127245 HCCBYHVWWFJWJX-UHFFFAOYSA-N 429.545 4.904 0 40 IJAB Cc1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)c2c(C)nn(-c3ccccc3)c2n1 32648575 DMVPSKNWLCTJBK-UHFFFAOYSA-N 440.482 4.674 0 40 IJAB CCOc1ccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1OC 33277260 CHAOJHXKJJCNDG-UHFFFAOYSA-N 431.448 4.562 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4n[nH]c5ccccc45)cc3)sc2c1 33756635 NMSACFOIOWOTKB-UHFFFAOYSA-N 442.500 4.944 0 40 IJAB CC(C)Oc1ccc(CNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 44932231 KPWLKJKPCYQDQG-UHFFFAOYSA-N 445.401 4.765 0 40 IJAB CC(C)(C)CC(C)(C)NS(=O)(=O)c1cc(Br)ccc1Br 54363229 OKEDONMIODIQPE-UHFFFAOYSA-N 427.202 4.705 0 40 IJAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(N[C@H](C)c3ccccc3)cc2)no1 58226939 VFLGTHSJFRUSKL-SJORKVTESA-N 438.553 4.855 0 40 IJAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccccc3)cc2c1=O 64977471 AKBVCWQAQKNISI-UHFFFAOYSA-N 440.503 4.962 0 40 IJAB COc1ccc(CN2CCC[C@@H]([C@H](NC(=O)c3ccccc3C)c3ccccn3)C2)cc1 72330488 WCILFSWZHNERAL-GJZUVCINSA-N 429.564 4.782 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@H]2c2cccc(Nc3nc(C)cc(C)n3)n2)cc1 72375251 CJQJMSURJOXRFB-QFIPXVFZSA-N 431.540 4.537 0 40 IJAB O=C(NCc1cn2cc(Br)ccc2n1)[C@H]1C[C@H]1c1ccccc1C(F)(F)F 78648451 USYNCXNIDHWLLX-GJZGRUSLSA-N 438.247 4.536 0 40 IJAB COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CSc2cc(C)ccc2C)cc(=O)c1O 85879004 UHJHLJMNANDWCS-LJQANCHMSA-N 440.517 4.655 0 40 IJAB biogenic COc1cccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)c1 101189077 IISKHRNLYRZJJZ-UHFFFAOYSA-N 448.548 4.595 0 40 IJAB O=C1[C@@H]2C(/C=C/c3ccccc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102652307 JZODCCJOWSBIEW-NVAYYLCWSA-N 427.891 4.788 0 40 IJAB C[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C=CN(S(C)(=O)=O)C=C[C@H]12 103989053 PERYMQRKZWVYHA-WSAILGMDSA-N 431.557 4.741 0 40 IJAB CCN1CC2=C(O[C@]3(O)CCN(CC)C[C@@H]3[C@@H]2c2ccccc2)/C(=C/c2ccccc2)C1 105416230 PYWLMPHRWUDRKH-MDDZELJASA-N 430.592 4.504 0 40 IJAB CCn1c(-c2ccc(Cl)cc2)nn(CN2c3ccccc3[C@@H](C(N)=O)C[C@H]2C)c1=S 107089287 BWHVSBALYOGAJK-KDOFPFPSSA-N 441.988 4.580 0 40 IJAB CCc1ccc(OCC(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)c(Br)c1 218867525 QRNWRAUSUPJIDN-GOSISDBHSA-N 448.357 4.818 0 40 IJAB CCc1ccc(NC(=O)[C@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220693082 WWPWFHVVACNEPN-SFHVURJKSA-N 429.369 4.739 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220706075 DGVPCCQMCXMZCG-LIRRHRJNSA-N 443.396 4.724 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC(C)C)cc1 222541820 FWTFWGKGTDKSJW-QFIPXVFZSA-N 430.976 4.613 0 40 IJAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n(-c2ccccc2)c1C 223327853 KDYJOLPFDJPXCL-FTBPSBKWSA-N 446.620 4.949 0 40 IJAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 223362655 FDSUBXMGHZXLFT-FCHUYYIVSA-N 445.500 4.806 0 40 IJAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223507370 QMVMLUKLPYYKSX-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cc(C)cc(C)c2)cc1 223554665 NTGAFAFAOPWOOL-UHFFFAOYSA-N 428.598 4.504 0 40 IJAB C[C@H](NC(=O)CSCc1c(Cl)cccc1Cl)c1ccc(S(C)(=O)=O)cc1 223840667 HADZOGOTFFXIJD-LBPRGKRZSA-N 432.394 4.508 0 40 IJAB CN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224092917 YFVGQVWWKYAIHD-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 224155217 NIQROPFZIZRCRE-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 224535633 FTWPBHDXBWHIKL-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)C1(c2ccccc2)CCOCC1 225084216 BDTOGORMLFTZEO-UHFFFAOYSA-N 433.552 4.741 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225446612 QXVUGDXUVLOLNO-RTWAWAEBSA-N 438.612 4.737 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225556363 XHKOQTWRJJZXNT-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB Cc1cccc(N2CCN(C(=O)CCc3nc(-c4ccc(C(C)C)cc4)no3)CC2)c1C 225836903 BCJMJZBFCWRIRJ-UHFFFAOYSA-N 432.568 4.758 0 40 IJAB Cc1cccnc1Nc1cccc(C2CCN(C(=O)c3ccc4c(c3)C[C@H](C)O4)CC2)n1 257233122 GNXGHFRYPYBIJP-SFHVURJKSA-N 428.536 4.872 0 40 IJAB Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCCN(C(=O)CCCn3ccnc3C)C2)n1 257259393 KYEFFLWEQFSJHC-HXUWFJFHSA-N 435.547 4.964 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@@](C)(OCc2ccccc2)[C@H](Oc2cccc(C(=O)O)c2)C1 257318609 VORXABUNJFLHLT-PXDATVDWSA-N 441.524 4.749 0 40 IJAB COc1cccc2c1OC1(CCN(Cc3ccc(NC(C)=O)cc3)CC1)[C@H]1CCCO[C@H]21 257328870 XHKVEVHNJYNSPM-LADGPHEKSA-N 436.552 4.549 0 40 IJAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2ccccc2OCc2ccc(C(=O)O)cc2)S1 260775006 ORCLPLOAOKBYGB-UZFJHSOTSA-N 445.544 4.948 0 40 IJAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1C 260910207 CHXKDMWUUMETIG-AGILITTLSA-N 432.593 4.856 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408642048 NHPQORMCDSBPPR-NRFANRHFSA-N 436.552 4.760 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2cccc(C)c2)cc1 409067426 YBFULMZSZNNEMK-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1cccc2ccccc12 409166834 GZOVNFJHXZGJOS-FOCLMDBBSA-N 432.501 4.563 0 40 IJAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1 409182633 NXRQRVXMNCRKMH-UHFFFAOYSA-N 430.671 4.654 0 40 IJAB C[C@H]1CN(C(=O)C[C@H]2CC(=O)Nc3ccccc32)c2ccccc2N1Cc1ccccc1 1124133074 HSBGAGKIMAMZSL-PZJWPPBQSA-N 425.532 4.944 0 40 IJAB COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1 903635 FZQTXGFTGNUEBL-UHFFFAOYSA-N 445.563 4.782 0 40 IJAB O=c1c(F)cn(Cc2c(Cl)cccc2Cl)c(=O)n1Cc1c(Cl)cccc1Cl 1647091 HZHUEKUZQLHQCE-UHFFFAOYSA-N 448.108 4.859 0 40 IJAB O=S1(=O)c2ccccc2N[C@@H](c2ccccc2Br)N1Cc1ccccc1 2502572 IJVWTGZXYODZDC-HXUWFJFHSA-N 429.339 4.764 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2619303 UOJAWJOFUFCFFS-UHFFFAOYSA-N 444.516 4.702 0 40 IJAB COc1ccc(OC)c([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2cccs2)c1 2707419 BUSVAYFGAINJGG-DHIUTWEWSA-N 444.516 4.917 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1cccc(Cl)c1 3350094 POYRWJLQWMWNHB-ZDUSSCGKSA-N 429.977 4.729 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 3371262 URWYINDKXBQBBW-UHFFFAOYSA-N 445.522 4.964 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1cccc(-n2cccc2)c1 4122635 RDAXCWIHBIGDGQ-NDEPHWFRSA-N 436.511 4.527 0 40 IJAB CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1 6878643 WQULOGIEALAUFM-UHFFFAOYSA-N 429.973 4.827 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C(C)=O)cc3)nc12 8601610 IFEZMZXFNUSJBW-UHFFFAOYSA-N 447.516 4.758 0 40 IJAB O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1cccc(Cl)c1 8686326 ASDAEQIPDUIWMU-UHFFFAOYSA-N 433.895 4.793 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cc1 8751302 RUXMARDLTUKNLK-UHFFFAOYSA-N 444.409 4.984 0 40 IJAB Cc1nc(-c2cccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4Cl)C3)c2)cs1 9076674 AEXHXLJWMAVMBW-QGZVFWFLSA-N 425.941 4.759 0 40 IJAB O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)Nc1ncc(Cl)cc1Cl 9125016 PLWJFVYNJYPLPW-UHFFFAOYSA-N 431.275 4.763 0 40 IJAB CCOC(=O)C1CCN(C(=S)c2ccc(OCc3ccc(C)cc3)c(OC)c2)CC1 9188300 PBDFYHNAJJTEGU-UHFFFAOYSA-N 427.566 4.533 0 40 IJAB COc1ccc(CCn2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc1 9243654 SCGVOZOCZNCNIN-UHFFFAOYSA-N 448.530 4.972 0 40 IJAB O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccc3ccccc3c2)cs1 9412488 QLUXZJJNZOSULV-UHFFFAOYSA-N 425.579 4.648 0 40 IJAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2 9416672 QDVBUHKUXUPZFM-UHFFFAOYSA-N 428.488 4.764 0 40 IJAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12 9462059 NSQWRSCZQQLLHZ-HXUWFJFHSA-N 426.358 4.805 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(Br)c2)n2ncnc2N1 9495652 WDMJAYVXRKFFFM-LJQANCHMSA-N 438.329 4.585 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccco3)n2C)c2ccccc2)c1 9535769 XXXUDFIIOFNYQJ-FQEVSTJZSA-N 432.505 4.750 0 40 IJAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1 9622780 LNBNWDYCXCNENP-UHFFFAOYSA-N 426.972 4.959 0 40 IJAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 9882547 KUCYNALADJAKJN-UHFFFAOYSA-N 449.557 4.891 0 40 IJAB Cc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccc(F)c3)C2=O)c1 9892306 KUVYGJYQTJQBKW-QFIPXVFZSA-N 449.457 4.639 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)C1CCN(C(=O)c2ccco2)CC1 9913401 QSHLQMWPDRLOSQ-UHFFFAOYSA-N 435.549 4.773 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 10218953 NJVUALOLIGCLDM-UHFFFAOYSA-N 438.480 4.827 0 40 IJAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 10335123 DELJYMNOJBXENG-UHFFFAOYSA-N 438.977 4.657 0 40 IJAB CN(C)CCCN(C(=O)c1ccccc1Br)c1nc2ccc(F)cc2s1 12140921 ISZYNQPXALDLAL-UHFFFAOYSA-N 436.350 4.796 0 40 IJAB CCCOc1ccccc1CN1CCC(O)(Cn2c(C(F)(F)F)cc3cccnc32)CC1 12233799 NGTMSVCXYBNFOE-UHFFFAOYSA-N 447.501 4.871 0 40 IJAB CCOC(=O)[C@@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1ccc(C)cc1)C(F)(F)F 12412274 MSNIAZFBXUGTTK-SFHVURJKSA-N 448.363 4.677 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccccc4)n23)cc1 12461629 HGMRJOZBISQQIB-UHFFFAOYSA-N 425.517 4.984 0 40 IJAB Cc1nc(NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)sc1-c1ccccn1 12547554 SJYZJCORVXDYIS-UHFFFAOYSA-N 441.516 4.993 0 40 IJAB C[C@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccc(-n2ccnc2)cc1 12550160 MSBJAOSOHVVEIV-ZDUSSCGKSA-N 434.721 4.544 0 40 IJAB Cc1ccc(P(=Nc2c(Cl)cccc2Cl)(N2CCOCC2)N2CCOCC2)o1 12559432 BBCRZFNCNKMDIU-UHFFFAOYSA-N 444.299 4.547 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12604366 RXKJABFNAGNCAN-GASCZTMLSA-N 435.446 4.790 0 40 IJAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1cccc(Cl)c1N1CCOCC1 12607986 KCLYMEJILRBFLG-UHFFFAOYSA-N 431.920 4.620 0 40 IJAB CCc1cccc(NC(=O)[C@@H]2CS[C@@]3(c4ccc(Br)cc4)CCC(=O)N23)c1 12754252 VOMOFFSQEURLIP-GHTZIAJQSA-N 445.382 4.541 0 40 IJAB CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2CC)c1C 12814047 JZZWDQDWXBCNAF-UHFFFAOYSA-N 446.960 4.715 0 40 IJAB Cc1noc(-c2ccc(C(=O)NCCSCc3ccc(Br)s3)cc2)n1 13005719 NJWMJPDRGRKWCN-UHFFFAOYSA-N 438.372 4.532 0 40 IJAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N1CCc2ccccc2C1 13625383 KQHMTXHMECGESC-ICSRJNTNSA-N 426.442 4.742 0 40 IJAB O=C(c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCc2ccccc21 13672823 DTSFGKBVKBHAAW-SANMLTNESA-N 428.557 4.706 0 40 IJAB COc1ccc(-c2noc(C)c2-c2nnc(S)n2-c2cc(Cl)ccc2OC)cc1 15109531 AAGRHLQEOUMJPP-UHFFFAOYSA-N 428.901 4.857 0 40 IJAB CC(C)COc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1 16575352 AJCKUBUMNCYYFV-UHFFFAOYSA-N 441.336 4.853 0 40 IJAB CC(=O)NC1(c2ccccc2F)CCN(c2ncc(-c3ccco3)c(-c3ccco3)n2)CC1 19021181 MPSQOSORJLJFNK-UHFFFAOYSA-N 446.482 4.768 0 40 IJAB CNC(=O)c1sc2ncccc2c1[C@@H]1CN(Cc2cccc(Cl)c2Cl)CCO1 19703314 LXKCJAQXMAIFSL-HNNXBMFYSA-N 436.364 4.536 0 40 IJAB COc1ccc2c(CN3CC[C@H]4[C@H]3CCCCC(=O)N4Cc3ccccc3F)c[nH]c2c1 19713866 FJFKWILUPMBJRF-RPBOFIJWSA-N 435.543 4.861 0 40 IJAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NCCC1=CCCCC1 20063306 LVAPJGHJBQVHLZ-UHFFFAOYSA-N 430.957 4.522 0 40 IJAB CCSc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 20111937 SEOZRDFNTCSFID-UHFFFAOYSA-N 448.610 4.624 0 40 IJAB CC[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc(C)cc1 20451497 HSZMTJPYXYBNSP-QHCPKHFHSA-N 436.577 4.842 0 40 IJAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(C)cc5)nc4nc3C2)cc1 20671640 PKJBMWCJZNQFPV-GOSISDBHSA-N 430.533 4.646 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)c1C 21936014 JHQAYUJBXREISM-UZLBHIALSA-N 434.565 4.678 0 40 IJAB COc1cccc(-c2nnc(SCc3cn4cccc(C)c4n3)n2Cc2ccco2)c1 23556067 UYUFUAPZTJVUEL-UHFFFAOYSA-N 431.521 4.843 0 40 IJAB O=S(=O)(c1ccc(SCc2csc(-c3ccco3)n2)nc1)N1CCCCCC1 24842959 RXJUWBFVMZHAKS-UHFFFAOYSA-N 435.596 4.655 0 40 IJAB Fc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c(Cl)c1 25748631 ZWUDULADILDTFO-UHFFFAOYSA-N 432.952 4.938 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(CC)cc3)C2)nc2ccccc21 28304744 MGVICXHAAPIZJS-NRFANRHFSA-N 446.595 4.768 0 40 IJAB O=C(NC[C@H](O)c1ccccc1)[C@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 32095059 PJBLCLSEQAXZLO-LOSJGSFVSA-N 446.591 4.721 0 40 IJAB COc1cc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc(OC)c1 32104529 BZMIXMWBMZYICR-SFHVURJKSA-N 440.887 4.701 0 40 IJAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OC 33915397 LBLJNQYMVJXXRM-AZZDOICSSA-N 432.860 4.621 0 40 IJAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 34690381 HHMZRVSFRKYCJU-MRVPVSSYSA-N 442.151 4.606 0 40 IJAB CCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C(=O)OC)o1 37868471 VQNPXHLTVHNWHE-HXUWFJFHSA-N 431.492 4.735 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 44938350 KNBIOKSXIZAPDE-UHFFFAOYSA-N 446.378 4.971 0 40 IJAB C[C@@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc2ccccc2c1 57383306 IOFOLEQWBJNING-OAHLLOKOSA-N 439.441 4.729 0 40 IJAB COc1ccc(CCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(OC)c1OC 59741409 SNKOXRYJVBPESK-UHFFFAOYSA-N 440.565 4.661 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]([C@H](NC(=O)c2cccs2)c2ccccn2)C1 72330437 KCQUFYKEMYKCRU-XXBNENTESA-N 435.593 4.843 0 40 IJAB Cc1cnccc1C(=O)N1CCC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](C(C)C)N3)C1 72337812 HUCPIERWMFBEBL-KVSKMBFKSA-N 435.494 4.550 0 40 IJAB Cc1cc(C)nc(Nc2ccc([C@@H]3CCCN(C(=O)Cc4c[nH]c5ccccc45)C3)nc2)n1 72353326 WXMIXHZEYDCEOP-LJQANCHMSA-N 440.551 4.662 0 40 IJAB Cc1nc(C[C@H]2CCCN(C(=O)c3cccc(F)c3F)C2)cc(Nc2ncc(C)s2)n1 72382927 LFGWNECBUXFKIA-OAHLLOKOSA-N 443.523 4.667 0 40 IJAB COc1cc(CN2CCC[C@@H](c3nnc(-c4ccc(C)s4)o3)C2)cc(OC)c1OC 72390101 CNDRJTQTRFZJLG-MRXNPFEDSA-N 429.542 4.512 0 40 IJAB O=C(Nc1ccc(OC2CCCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 220007050 ALTRAMODQRZFKT-UHFFFAOYSA-N 442.581 4.825 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 222495608 KPFVKFRIKNYEOY-VGOFRKELSA-N 430.976 4.613 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 222888564 XSKFQMOJSCHIBR-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4cccc(Cl)c4)ccc32)cc1 223375338 XASXBGVAGBOBQE-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCCC2)c1C 223685820 SPTGMZKFDREQAB-PKTZIBPZSA-N 440.613 4.541 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223758700 MHCROPWMKPFCEZ-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 223814988 XCSPRGCCHPJEEX-HSZRJFAPSA-N 428.548 4.708 0 40 IJAB CCCc1ccc(OCCNC(=O)COc2ccc(Cl)cc2Br)cc1 224246988 MYQAPQKJRXXFQM-UHFFFAOYSA-N 426.738 4.629 0 40 IJAB CCCC[C@@H](CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 224320779 AWRYTNNOWSOZDZ-QGZVFWFLSA-N 426.648 4.529 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1 224673419 GCHJHDLYRMKHMB-IBGZPJMESA-N 442.600 4.843 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)S(=O)(=O)c1ccccc1 224949154 PHUGDWQVRNAHCZ-UHFFFAOYSA-N 449.576 4.754 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 225006056 BDBCNKDUPNCDLF-FQEVSTJZSA-N 432.564 4.725 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225455265 XIXFILZKJNYILR-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4CCC(C)CC4)cc3)CCOCC2)c1 225566685 RJEKMZWAFLHYAA-UHFFFAOYSA-N 436.596 4.793 0 40 IJAB Cc1cccnc1Nc1ccc([C@@H]2CN(C(=O)c3cc4c(C)cccc4[nH]3)CCO2)nc1 257219292 DGIDBUCNWGVLFT-QHCPKHFHSA-N 427.508 4.532 0 40 IJAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc(C(C)C)cc2)C[C@@H]1Oc1ccc(F)cc1 257264441 LUKBXHLIAFZNEI-AZGAKELHSA-N 442.575 4.818 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 408558570 RXYJGWOYYHIHOG-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(C)=O 408559516 XORUCPMSEGQGOM-UHFFFAOYSA-N 437.732 4.805 0 40 IJAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c1 408560176 CIPMQBRDFZGXCJ-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408604712 HWYXHWFBDZXPDZ-KRWDZBQOSA-N 442.968 4.892 0 40 IJAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 408654251 KHVLMGCMHPNVQJ-AFMUBRCDSA-N 445.437 4.732 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 408675822 KWVAWJXEKDJSHY-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COC(=O)c1cccc2c1N[C@@H](c1cc(Br)ccc1OC)[C@H]1CCCO[C@@H]21 409190270 RCUMWVYQAPMJHU-XMCHAPAWSA-N 432.314 4.879 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409198981 ASQKBMURBCKRQP-SLDJAQPHSA-N 443.496 4.783 0 40 IJAB CCCN(C)c1ccc(C(=O)Nc2cccc(CS(=O)(=O)Cc3ccccc3)c2)cc1 604715533 KWBIADVOTJKHGA-UHFFFAOYSA-N 436.577 4.900 0 40 IJAB Cc1cc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)ccc1NS(=O)(=O)C(F)(F)F 1139016202 PYDQXUXZXUJNOC-KOMQPUFPSA-N 446.878 4.586 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1 851578 UMWZQAJHTABUJM-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H](C)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380593 SYYXOAZZJFXVEI-MRXNPFEDSA-N 445.489 4.731 0 40 IJAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)c2)C1=O 2153727 MFKUYGGSTLGCGH-OZXSUGGESA-N 429.564 4.742 0 40 IJAB biogenic COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)n(-c3ccc(C)cc3)nc(C)c2=O)cc1 2338968 OGTLQJPMDZUTDU-UHFFFAOYSA-N 443.478 4.916 0 40 IJAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(C)cc1 2937443 REISFJQWTINCJY-CJLVFECKSA-N 429.472 4.806 0 40 IJAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2c(Cl)cccc2Cl)C(C)C)c1 3266259 NASUKZVBHJMONC-IBGZPJMESA-N 440.323 4.508 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nncn2-c2ccccc2)c2ccccc2)c1 3340613 XWZBKKPQVRMWJQ-QFIPXVFZSA-N 428.517 4.942 0 40 IJAB CCCCCN(CCCCC)C[C@@H](C)NC(=O)[C@@H](C)n1cc(Br)c(C)n1 6398421 FGLYQBDHQHNYRX-SJLPKXTDSA-N 429.447 4.702 0 40 IJAB CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1 8832556 IMQHDWSUELFTHC-UHFFFAOYSA-N 449.595 4.810 0 40 IJAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C 8917998 ZEJRMEFSBLSGKA-SQNFQQNXSA-N 441.999 4.714 0 40 IJAB biogenic Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)CC1 9063416 ADOJFSWZRJZGLG-UHFFFAOYSA-N 446.422 4.863 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9158366 KJCJPQFQCIAVQK-FQEVSTJZSA-N 436.851 4.891 0 40 IJAB O=C(COc1ccccc1)Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1 9316325 PDVPPDSXLYPKSI-UHFFFAOYSA-N 445.544 4.607 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccccc3F)n(C)c3ccccc3c2=O)cc1OC 9327842 NTXLBJOOCFTWEX-UHFFFAOYSA-N 432.451 4.614 0 40 IJAB CC(C)[C@H](NCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)cc1 9377902 VCBVGRNHGFEENC-DEOSSOPVSA-N 435.547 4.736 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)Cc2cccs2)c1 9580206 VEWNSWPCOUNUNK-UHFFFAOYSA-N 444.578 4.752 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3c(F)cc(F)cc3Br)no2)cc1OC 9597853 FKIPXYQXJMDHES-UHFFFAOYSA-N 439.212 4.652 0 40 IJAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(C(C)C)cc3)CC2)CC1 9849493 GGFMACNIKJHGBX-UHFFFAOYSA-N 449.639 4.770 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O 10188172 GRVONGNIHBMJHU-UHFFFAOYSA-N 431.923 4.761 0 40 IJAB COc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)c3cccs3)nc12 10381626 YYEIVDSHSPHHIK-UHFFFAOYSA-N 432.958 4.953 0 40 IJAB O=C(N[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N(Cc1ccccc1)Cc1ccccc1 10584993 FZZFGWDVCDDSMO-JOCHJYFZSA-N 433.939 4.857 0 40 IJAB COc1ccccc1CCN1COc2ccc3c(=O)c(-c4ccccc4OC)coc3c2C1 12442604 VFRWNQLIHASGJP-UHFFFAOYSA-N 443.499 4.872 0 40 IJAB biogenic CC[C@H](C)c1ccc([C@H](NC(=O)Cn2ncc3ccccc3c2=O)c2cccs2)cc1 13007050 PZEWIQHLCJZUBV-XDHUDOTRSA-N 431.561 4.877 0 40 IJAB CN(C)S(=O)(=O)c1cccc(CSc2ncnc3sc(-c4ccccc4)cc23)c1 13057836 DGNYPIUTRSMMFA-UHFFFAOYSA-N 441.603 4.901 0 40 IJAB O=C1C[C@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)C(=O)N1c1ccccc1 13578827 UOZQNTQNXLLNHJ-FQEVSTJZSA-N 433.558 4.920 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583631 WVRTWLCOOCFMOI-FQEVSTJZSA-N 448.588 4.579 0 40 IJAB Cc1nc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)nn1-c1ccc(Cl)cc1 14189988 AEJZVYYMDHYYPY-UHFFFAOYSA-N 437.956 4.859 0 40 IJAB Cc1nn(Cc2cccc(F)c2)c(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl 14231653 DWLALRZAGALZEF-UHFFFAOYSA-N 428.316 4.795 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 14573760 FTMSEYJDYSDLAR-KRWDZBQOSA-N 434.989 4.622 0 40 IJAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2ncccn2)[C@@H]1c1ccc(OC)cc1 14608101 DRNYMQYSJKQHPW-JOCHJYFZSA-N 445.548 4.704 0 40 IJAB O=C(c1ccccn1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 15972865 WAAAXVMBZZKAGF-LNEBKTTKSA-N 443.934 4.643 0 40 IJAB COc1ccccc1Nc1nnc(SCc2nc3ccc(Cl)cc3n2CCO)s1 16046374 OZGFRDUAUAVDQY-UHFFFAOYSA-N 447.973 4.578 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1 17026595 VTIJQEUFHQGLCM-UHFFFAOYSA-N 426.563 4.759 0 40 IJAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4c(c3)OCCO4)o2)cc1Cl 17096193 AJQHOWABSXIYAC-UHFFFAOYSA-N 428.897 4.806 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccccc2Br)cc1 17103046 AEGKLBMZRJPOMX-UHFFFAOYSA-N 439.309 4.868 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@H](C)Cc3cccs3)C1)N2 19127251 OXHUOTDOHLMMEI-LFVTVUPYSA-N 440.535 4.658 0 40 IJAB Cc1ccc(-c2cccc(C[C@]3(C(=O)NC(C)C)CCN(C(=O)c4ccncc4)C3)c2)cc1 19212604 OQQCTBZFTHECGA-MUUNZHRXSA-N 441.575 4.657 0 40 IJAB CCn1ncc(CN2CCC[C@@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c1C 19523948 CAVUZEUCCQYWHG-GOSISDBHSA-N 432.490 4.518 0 40 IJAB COc1ccccc1NC(=O)c1cc([C@@H]2CCCN(Cc3ccnc4ccccc34)C2)no1 19571326 MWMAGOJDEXNTNA-LJQANCHMSA-N 442.519 4.863 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)C2CCCCC2)C1 19578924 BEUZJZZCZBDBOF-MHZLTWQESA-N 433.596 4.568 0 40 IJAB Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(F)cc2)N2CCN(C)CC2)c1C 20192891 GWRKDIQQZWKEPJ-OAQYLSRUSA-N 427.545 4.686 0 40 IJAB CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccccc3C)N2C1=O 21936604 LLPOBLKABNUVSC-UVFQYZLESA-N 434.565 4.760 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc1 22088633 ZIRKRTSDTDCJAN-UHFFFAOYSA-N 442.519 4.726 0 40 IJAB Cc1ccc(CN2C[C@@H](C(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)CC2=O)cc1 22402162 BTHPDFPQXUYERF-KRWDZBQOSA-N 430.533 4.587 0 40 IJAB COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc(OC)c1 22504903 HGRJEOBFBFMQGG-UHFFFAOYSA-N 431.492 4.941 0 40 IJAB Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 24359425 SBIBEPHQGHJZMO-UHFFFAOYSA-N 445.544 4.865 0 40 IJAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(Cc4ccccn4)CC3)o2)cc1 24579606 ZHVKWSUQDYCYCC-UHFFFAOYSA-N 438.531 4.670 0 40 IJAB Cc1nnc(SC[C@H](O)Cn2c3ccccc3c3ccccc32)n1Cc1ccccc1 25830734 XRGMHDROWPHYAV-HXUWFJFHSA-N 428.561 4.896 0 40 IJAB O=c1c(Nc2c(Cl)cccc2Cl)nnc(SCc2ccco2)n1-n1cccc1 28536198 BYQOHVZCMCWXQX-UHFFFAOYSA-N 434.308 4.687 0 40 IJAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CC=C(c2c[nH]c3ccccc23)CC1 32888530 PMRLAGQZUFVPMB-UHFFFAOYSA-N 438.531 4.534 0 40 IJAB O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)Nc1ccc(Br)cc1F 51364536 OFCKUMUSHYJKRT-OAHLLOKOSA-N 427.273 4.747 0 40 IJAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1)c1ccccc1 57486255 UDRYSFXHHVHCBD-UHFFFAOYSA-N 427.529 4.777 0 40 IJAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NC4CCCCC4)CC3)n2)cc1 65130812 BVHLSZYKMLKKJK-UHFFFAOYSA-N 445.567 4.772 0 40 IJAB CC(C)c1oc([C@H]2CCCN2C(=O)c2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1 72305887 RDAYSBNXOQRPQA-LJQANCHMSA-N 428.492 4.679 0 40 IJAB CCN([C@@H](c1ccc(Br)cc1)c1cccnc1)S(=O)(=O)c1ccccc1 72313065 SZJJKOFKIZUJLS-FQEVSTJZSA-N 431.355 4.644 0 40 IJAB CC1(C)[C@H](Cc2cc(COc3ccccc3)on2)C[C@@H]1NC(=O)c1ccnc(Cl)c1 72320782 YRJIZQKWOTXVQC-UZLBHIALSA-N 425.916 4.689 0 40 IJAB biogenic,in-vitro Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCc1ccnc(NC2CC2)c1 95464995 VYSVBVNJFHGNQB-UHFFFAOYSA-N 444.366 4.624 0 40 IJAB COc1ccc(C(=O)CC(C)(C)CC(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1 95940194 XHMFXCGFPVYUDF-UHFFFAOYSA-N 438.568 4.707 0 40 IJAB Cc1noc([C@@H](Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2ccccc2)n1 97000573 JGOYUJFVGBJSEB-AEFFLSMTSA-N 439.566 4.759 0 40 IJAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 109034451 CHNZLLMKMMJHRZ-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB O=C(CSc1c[nH]c2ccccc12)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220930707 UFLGNNKDIPACEO-HNNXBMFYSA-N 438.578 4.853 0 40 IJAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1OC 222579159 JMLXFKAZLBTNQU-NXXSPTCGSA-N 448.386 4.841 0 40 IJAB O=C(CCc1ccc2c(c1)OCCO2)NCCSCc1ccc(Cl)c(Cl)c1 222638970 YVZJHSJKKQOPCZ-UHFFFAOYSA-N 426.365 4.747 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccccc1 222733463 GFRCVLBZFRPCAX-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccccc2)c1C 223050548 VHEXLXPMNOODAA-DNQXCXABSA-N 434.609 4.557 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 223084111 XOCOEQGRMXVNKM-VWLOTQADSA-N 446.616 4.863 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2N1CC(C)C 223120675 QFVJXVGMKKDQEA-UHFFFAOYSA-N 439.459 4.541 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1 223243676 RFFWLTVETZYZFV-PHCAOYFPSA-N 430.504 4.778 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 223785403 UAIYTPIBBCUGIR-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 223868860 AWQYETLRJYAINW-GOSISDBHSA-N 428.573 4.784 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223875138 XEGPKDWPRXQDFP-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 224765842 NEROFLDELMOJJX-HSZRJFAPSA-N 442.575 4.709 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1F 224892035 XTCXLTCIGCBUSI-DHIUTWEWSA-N 429.524 4.892 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224968676 SRHYRQAVQAABOH-OAQYLSRUSA-N 436.596 4.802 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 225206636 QVOXQZSWFVHLKO-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](c1ccccc1)c1ccccc1C 225496496 BXGMBZYXEUNOPF-NRFANRHFSA-N 446.366 4.834 0 40 IJAB Cc1nc([C@@H]2CCCN(CC3CCCCC3)C2)nc(C)c1CC(=O)NC1CCCCC1 257243763 IILQKWNHJXYZPD-JOCHJYFZSA-N 426.649 4.845 0 40 IJAB Cc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)[nH]c2ccc(F)cc12 257300045 RSQPZRKSEVOTCV-WIOPSUGQSA-N 442.506 4.825 0 40 IJAB O=C(NCCCCn1ccnc1)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1 257321341 WBFNLQQSOGKKTI-UHFFFAOYSA-N 435.543 4.625 0 40 IJAB CN([C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1)S(C)(=O)=O 260800787 XFFCAWQMXAWYBH-NRFANRHFSA-N 444.940 4.704 0 40 IJAB CN1CCN(C(=S)c2ccc(OCc3ccccc3Cl)c(Br)c2)CC1 408575932 OWJUVJVTTOWBBN-UHFFFAOYSA-N 439.806 4.604 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C(=O)O)n[nH]1 408632850 UFBUPKWVEKZUFW-UYRXBGFRSA-N 425.510 4.563 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Br)[C@@](O)(C(F)(F)F)[C@@H]2C1 409101914 XCJYLWIJGKVXBC-BVRBVLIYSA-N 447.295 4.974 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)cc1C 409165570 ZPWFBWBVLLJOTD-LICLKQGHSA-N 445.338 4.741 0 40 IJAB Cc1nc(S/C(=C/c2ccc(-c3cc(Cl)ccc3C(=O)OC(C)C)o2)C(=O)O)n[nH]1 409193629 KONGNUDTJSBPTK-RQZCQDPDSA-N 447.900 4.810 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1cccc(F)c1 409244790 IUABZKHDEFASDQ-KGENOOAVSA-N 445.512 4.876 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 409245769 YXGOLMXEXXRQPR-KRWDZBQOSA-N 442.968 4.951 0 40 IJAB Cc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367279 PRGUHLBISNZHDJ-UHFFFAOYSA-N 442.625 4.560 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C[C@@H](C)c2ccccc2)CC1 585166498 SEUBUGIXRJMATM-JOCHJYFZSA-N 427.592 4.923 0 40 IJAB CCCn1c(C)cc(-c2csc(NC(=O)c3cccc(NC(=O)N(C)C)c3)n2)c1C 606927968 FTBXRFYWACJFCS-UHFFFAOYSA-N 425.558 4.984 0 40 IJAB COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 883898 GOOFVHVDOKZOIZ-UHFFFAOYSA-N 433.455 4.580 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)[C@@]31C 2111368 BJFHDLIDJDLRGY-OAQYLSRUSA-N 430.291 4.723 0 40 IJAB biogenic CCOc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(Cl)cc2)C1=O 2784938 QQOFQRHBJVKYEZ-MHWRWJLKSA-N 435.705 4.594 0 40 IJAB COc1ccc(Cc2nnc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)s2)cc1 3633896 JYXLZLGVYSFLGG-UHFFFAOYSA-N 444.516 4.642 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(C)c4ccccc34)C2=O)cc1 3639908 RVZGBOMNSTWFJX-BKUYFWCQSA-N 433.533 4.724 0 40 IJAB O=C(Nc1ccccc1F)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6147018 OVKDCKKBLHUOPR-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)N1CCc2ccccc21 8712839 MFOFIFAPUVXWJE-QGZVFWFLSA-N 436.533 4.718 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cc(C)cc(C)c3)cs2)cc1 8852958 FTEOUBLHLLANLJ-UHFFFAOYSA-N 425.579 4.980 0 40 IJAB COc1cc(-c2nc3sc(-c4cc(OC)c(O)c(OC)c4)nc3s2)cc(OC)c1O 8893368 UIRKPFYWPVEGJX-UHFFFAOYSA-N 446.506 4.532 0 40 IJAB O=C(O)c1cc(-c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)nc2c(Cl)cccc12 8918660 QMAKSQAMDMSAIZ-IAGOWNOFSA-N 432.863 4.709 0 40 IJAB COc1cc(C(=O)Nc2cccc3ncccc23)ccc1OCC(=O)Nc1ccc(F)cc1 8965778 APQLBLWOVDEVNL-UHFFFAOYSA-N 445.450 4.652 0 40 IJAB C[C@@H]1CCCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)C1 8993919 KOIFBLQQETVMHV-OAHLLOKOSA-N 445.654 4.803 0 40 IJAB CCCN(CC1CC1)C(=O)COc1ccc(NC(=O)c2ccccc2Br)cc1 9113769 CQNNKLMJKRPDTF-UHFFFAOYSA-N 445.357 4.729 0 40 IJAB CCOC(=O)c1sc(NC(=O)[C@@H](CC)Sc2nc(C)c(-c3ccccc3)[nH]2)nc1C 9191512 FXFBMNXQUMGXGJ-OAHLLOKOSA-N 444.582 4.836 0 40 IJAB COc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2OC)c1 9191791 GELGMULNIJPIAH-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(C)c(Cl)c4)n3C)oc12 9260628 PTSMPDWTZVYEIW-UHFFFAOYSA-N 442.928 4.930 0 40 IJAB CCCCSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1c(C)cccc1CC 9390848 OQTDVMKWTJTFPB-UHFFFAOYSA-N 438.597 4.969 0 40 IJAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)NC(=O)NC1CCCCC1 9507805 PCZDKAZDFOSSNL-UHFFFAOYSA-N 426.567 4.609 0 40 IJAB O=S(=O)(c1ccc(-c2nnc(SCCc3ccccc3)o2)cc1)N1CCCCCC1 9764109 VAXXHWPDAWTGSO-UHFFFAOYSA-N 443.594 4.636 0 40 IJAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n1C 9950162 DVNSQXNODOFPKD-UHFFFAOYSA-N 435.597 4.902 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1 10285630 IAHDRIVQJWNQOG-UHFFFAOYSA-N 442.968 4.815 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 10371777 MAUTVVGHBFQPFZ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCOc1ccccc1Nc1nnc(SCCCc2nc(-c3ccncc3)no2)s1 12522567 RTVIZFYGBJJFRM-UHFFFAOYSA-N 440.554 4.850 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3C3CC3)n2)c(OC)c1 12679870 UPVCVNKFXKCSST-UHFFFAOYSA-N 441.538 4.701 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N(C)Cc1ccccc1Cl 12789095 IVVJHSMREVTJIH-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB COc1cccc(NC(=O)[C@@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12797425 ZLIVYZQSKGSCOM-OAHLLOKOSA-N 429.538 4.587 0 40 IJAB CC(C)(C)C(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)cc1 12907315 ATISULVKDKDXKI-IBGZPJMESA-N 449.532 4.515 0 40 IJAB O=C(Nc1ccccc1)C1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 12993059 FMUMBCGLMANWRO-UHFFFAOYSA-N 425.529 4.712 0 40 IJAB COc1cc2c(cc1/C=C/C(=O)N1CCC[C@@H]1c1ccc3c(c1)OCCCO3)O[C@@H](C)C2 14184158 YMPGQPLNFRVYDU-LMYPLALOSA-N 435.520 4.557 0 40 IJAB CN(c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 14186396 PLENXFPRXMJPEV-UHFFFAOYSA-N 448.588 4.607 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 14427198 NYSLYOAQWIWXCO-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1cccc(Cl)c1Cl 16248327 PVRXGGQGMXMBJX-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccc(F)cc3)cn12 16992437 OEQBKFOJQNEHLN-UHFFFAOYSA-N 438.503 4.612 0 40 IJAB COc1ccc(-c2ccccc2)cc1CN1CCC([C@H](NC(C)=O)c2ccccn2)CC1 19020455 RPJMBJBCQCMKGP-MHZLTWQESA-N 429.564 4.847 0 40 IJAB COc1cccc(CN2CCC([C@@H](NC(C)=O)c3ccccn3)CC2)c1OC1CCCC1 19020588 HHEOVNSGBCOUEW-RUZDIDTESA-N 437.584 4.501 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)s1 19694327 FXWNHLIEADKNLJ-IBGZPJMESA-N 439.560 4.789 0 40 IJAB CCOc1cc(F)ccc1NC(=O)c1ccc([C@@H]2CCCN(Cc3ccccn3)C2)nc1 19706082 OFCQLKPSNDKLOK-LJQANCHMSA-N 434.515 4.646 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccccc1OCC 19818206 JNHLJVVLTQCQGJ-DHIUTWEWSA-N 449.551 4.596 0 40 IJAB O=C(Nc1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20438072 SWGHRJHMJUAMDK-UHFFFAOYSA-N 428.252 4.822 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 20633335 RDLZCXSXBHBZQK-LJQANCHMSA-N 432.307 4.822 0 40 IJAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3ccc(Cl)nc3)[C@H]2c2cccs2)cc1 22966388 QWWZJFAOPFHVQT-UWJYYQICSA-N 426.925 4.943 0 40 IJAB CC[C@@H](c1ccccc1)[C@@](O)(c1ccc(OCCN2CCOCC2)cc1)c1cccs1 24717495 IEZMQMOJSXSXEJ-AHWVRZQESA-N 437.605 4.889 0 40 IJAB biogenic Cc1c(C(=O)N(C)Cc2nc3ccccc3s2)cnn1-c1ccc(Br)cc1 25479267 BEWCWJUCEUFQDM-UHFFFAOYSA-N 441.354 4.825 0 40 IJAB CSc1ccc(Cl)c(C(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)c1 29804957 WQZRMILGCPYYGB-LJQANCHMSA-N 425.381 4.519 0 40 IJAB COc1ccc(-c2noc(-c3ccc(NC(=O)[C@H](C)Oc4ccc(F)cc4)cc3)n2)cc1 32624046 HEIVPSBZLREPSJ-HNNXBMFYSA-N 433.439 4.957 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)Nc3c(-c4ccc(F)cc4)nc4sccn34)cn2)n1 32833403 NNZTTXMSNZAJJK-UHFFFAOYSA-N 432.484 4.652 0 40 IJAB Cc1cc(C)c2c(n1)sc1c(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)ncnc12 32985977 FDEYBUUJWHHREX-UHFFFAOYSA-N 449.555 4.528 0 40 IJAB COc1ccc(CN2[C@@H](c3cccc(Cl)c3F)Nc3ccccc3S2(=O)=O)cc1 32986935 OHSWYPSLWTYVRD-NRFANRHFSA-N 432.904 4.803 0 40 IJAB COc1ccc(NC(=O)c2ccccc2OCc2nc(-c3ccc(OC)cc3)no2)cc1 33012982 MEYFRSKZZWLLFR-UHFFFAOYSA-N 431.448 4.585 0 40 IJAB Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 33692818 FHWDLRPZAFVSSM-FTNXJTIYSA-N 443.576 4.730 0 40 IJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 35031389 CBPUGUZUVRCAPA-RLLPEYFOSA-N 442.566 4.666 0 40 IJAB COc1ccc2nc(NC(=O)[C@H]3c4ccccc4C(=O)N(C)[C@H]3c3ccccc3)sc2c1 36359566 ZLWFOYVCERBZHP-VXKWHMMOSA-N 443.528 4.854 0 40 IJAB CCn1ncc([C@@H](C)NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c1C 36615909 RQLHGXNFSAJSNX-OAHLLOKOSA-N 428.540 4.622 0 40 IJAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1=O 37185736 SGGLHCIGQDZJHU-YZGWKJHDSA-N 433.577 4.612 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 37547412 UIRGSMWQYZCQII-UHFFFAOYSA-N 448.607 4.557 0 40 IJAB Cc1sc2nc([C@H](C)SCCC(=O)Nc3ccc4c(c3)CCC4)[nH]c(=O)c2c1C 40067146 SVUFFWHVHGCVBZ-AWEZNQCLSA-N 427.595 4.913 0 40 IJAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)oc1NCc1ccccc1 40177716 QKVZEQBRMKJKSA-UHFFFAOYSA-N 448.500 4.558 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cccc(Cl)c2C)cc1 44802814 LDJTWOKLBDCZTO-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB COc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1Br 57316204 XBXPQJYNZLKTNT-UHFFFAOYSA-N 429.270 4.864 0 40 IJAB C[C@@H](c1ccco1)N(C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1 58004953 QWKGNCXIVQFVJR-HNNXBMFYSA-N 428.485 4.585 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n(C(C)C)c(=O)c2[nH]1 67319380 SLBNPOAZZWAETR-UHFFFAOYSA-N 425.341 4.652 0 40 IJAB CC(C)Cc1noc(CN2CCC3(CC2)C[C@H]3c2nc(-c3cccc(Cl)c3)no2)n1 69815120 RRMFOIYVMHAEHE-KRWDZBQOSA-N 427.936 4.741 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1Cc1cnn2c(C)cc(C)nc12 72370487 RYWDFDXXXCXPTG-LJQANCHMSA-N 447.608 4.518 0 40 IJAB COc1ccc([C@H](CNc2cc(C(F)(F)F)nc3ccccc23)N2CCOCC2)cc1 89438863 SZGYFDJTWHUHJS-NRFANRHFSA-N 431.458 4.748 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN([C@@H](C)c2cccc(F)c2)CC1 95350586 VWQAAUIDXIMPCH-SFHVURJKSA-N 437.515 4.529 0 40 IJAB Cc1cccc(Cl)c1NC(=O)Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1 98211481 LZBFQJYCOPHAAC-UHFFFAOYSA-N 436.855 4.534 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)Nc1c(NC2CCCC2)c2ccccc2oc1=O 101096632 UJJJRZSRHCDKPD-UHFFFAOYSA-N 448.928 4.610 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102833939 SNVVPEWWNUKLSW-NYYJTOMGSA-N 440.853 4.764 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccccc3F)cc2)S(C)(=O)=O)c1 113964707 GDQSNQUPYSDYGO-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CCCCNC(=O)c1cc2cc(Br)cc(OCC)c2o/c1=N\c1cccnc1 199401808 FVPMYMVQHKGVEP-DAFNUICNSA-N 444.329 4.751 0 40 IJAB CC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220554464 MWRBXEWRSGPJCE-FGZHOGPDSA-N 430.614 4.752 0 40 IJAB COc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 223026047 XEUBXVSIUUAUAC-MRXNPFEDSA-N 449.016 4.773 0 40 IJAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223061239 PRXPCYHOLVHDPK-VWLOTQADSA-N 444.575 4.608 0 40 IJAB CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223419952 MYRHVTJKTNNATK-QHCPKHFHSA-N 445.003 4.997 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 223716986 VRTNQTPNOWEYOP-QHCPKHFHSA-N 438.612 4.953 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)Cc3ccc(F)cc3)ccc2C)cc1 224101390 BUFPZTXSYNQNGA-UHFFFAOYSA-N 426.513 4.516 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224379300 DFUKPKVJSOHOBL-HSZRJFAPSA-N 426.576 4.999 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224964708 HRKOLLTWWDDMCK-HSZRJFAPSA-N 445.003 4.649 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1OC 225178127 VOBWGRDHHUNTQF-PKTZIBPZSA-N 449.580 4.561 0 40 IJAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1 225574285 ZNANTQOHMZLHJY-UHFFFAOYSA-N 440.559 4.767 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 225644228 HDPWMVUTUJEQTP-XMMPIXPASA-N 434.967 4.659 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 225667201 KWGBKZANZIENQI-VFNWGFHPSA-N 436.930 4.883 0 40 IJAB COCCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)cc1C(F)(F)F 225955686 NYYBZNNBWIIIOL-UHFFFAOYSA-N 437.458 4.726 0 40 IJAB Cc1ccc(Oc2ncccc2C(=O)N2CCC[C@@H](Cc3cccc4[nH]ncc34)CC2)cn1 257317291 VJDQBFNGMZFTJJ-LJQANCHMSA-N 441.535 4.939 0 40 IJAB COc1ccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1Cc1c(C)n[nH]c1C 257319861 VUJCYOIYYLVWSW-ALMLKEHVSA-N 439.600 4.787 0 40 IJAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Br)c(O)c(OC)c3)N21 260781607 UASQWRPMOHMDHC-DQYPLSBCSA-N 434.359 4.538 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 260810696 JJHZRLITVCLLJA-UZLBHIALSA-N 437.005 4.633 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1NC(=O)c1ccccc1F 408551239 JQBVXRGPQLRJBZ-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1ccccc1C 408561285 RUESFUAUWNWANF-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409228094 UBEUSUACPSPIDJ-RQZCQDPDSA-N 435.307 4.884 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 409335649 YALBXNDQXFVVFW-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc(N(C)C)nc1 520447920 SKWOGQYOJKHBPG-UHFFFAOYSA-N 442.441 4.979 0 40 IJAB Cn1nc(-c2ccc(F)cc2F)cc1NC(=O)N(Cc1ccccc1)CC1(O)CCCC1 1677187761 ABESDRKWJKRWAJ-UHFFFAOYSA-N 440.494 4.705 0 40 IJAB CC(C)OC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCCC2 997616 RXQADBAUADOGSL-UHFFFAOYSA-N 425.506 4.941 0 40 IJAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1 1376709 RAWAEJBUHYVAIP-DEOSSOPVSA-N 430.529 4.975 0 40 IJAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 1962756 RGEAOFSPCFTSSS-XBXARRHUSA-N 443.805 4.571 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)c1 2428455 KOLBKDJSVMTJHZ-QHCPKHFHSA-N 435.520 4.779 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 3239112 UVEUNVPJTKLQIL-UHFFFAOYSA-N 432.687 4.606 0 40 IJAB C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3274239 HIXFADKTNBHNNE-VIFPVBQESA-N 442.759 4.957 0 40 IJAB COc1ccccc1CNC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1 3352370 CZXMIWPDGTYPRG-UHFFFAOYSA-N 429.472 4.619 0 40 IJAB Cc1cccc(C)c1N1C[C@H](c2nc3ccccc3n2CC(=O)N2CCCCCC2)CC1=O 8710291 RUDYBEAVSGOTBV-OAQYLSRUSA-N 444.579 4.576 0 40 IJAB COc1cc(Br)c(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1OC 8720244 WOXJDQSBTUJPBK-UHFFFAOYSA-N 448.338 4.934 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1F)c1ccc(Cl)cc1Cl 8810581 VIBWRPONCINSME-UHFFFAOYSA-N 445.343 4.950 0 40 IJAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N(C)Cc1ccc(Br)cc1 8965839 YZEWZRREUJKEES-UHFFFAOYSA-N 443.389 4.983 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)cc1 9056248 IPYBIOSSFYKNGA-LJQANCHMSA-N 443.956 4.761 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)c1OC 9191832 FUCRKUBSJWUXHQ-HXUWFJFHSA-N 448.862 4.608 0 40 IJAB CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccncc1 9195721 VUTBRXGRZIJITN-UHFFFAOYSA-N 436.566 4.523 0 40 IJAB COc1ccc(-n2nnnc2S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1 9507709 BVFHLIFJXIKUFH-QFIPXVFZSA-N 445.548 4.760 0 40 IJAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 9591601 QJXBECRZWCSQDW-UHFFFAOYSA-N 448.416 4.883 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)N(Cc1ccccc1)Cc1ccccc1 9797669 YQHOOONMANWJLQ-UHFFFAOYSA-N 432.524 4.728 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C)C(=O)N[C@H](C)c3ccccc3)c2Cl)cc1 9811836 UZMACNAHGSUSRA-AEFFLSMTSA-N 439.943 4.624 0 40 IJAB Cc1nc2ccc3nc(NC(=O)CCCS(=O)(=O)c4ccc(F)cc4)sc3c2s1 9914691 LIPQJYSWXIXAPF-UHFFFAOYSA-N 449.554 4.546 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc5cccnc5n(C)c4=O)cc3)sc2c1 10188105 NOYGURVWGFVENH-UHFFFAOYSA-N 426.501 4.771 0 40 IJAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCS[C@H]1c1ccccc1F 10214846 MMVAJFIBAVPSIN-DEOSSOPVSA-N 436.508 4.731 0 40 IJAB CCOc1cccc2cc(-c3csc(NC(=O)c4cccc(S(C)(=O)=O)c4)n3)oc12 10750646 KBKMNHHTBOZPCY-UHFFFAOYSA-N 442.518 4.611 0 40 IJAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12535512 BTEVQEFWVVGQCM-UHFFFAOYSA-N 439.441 4.517 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C 12570929 JBPVZTXUGCZAHF-GFCCVEGCSA-N 428.847 4.577 0 40 IJAB CC[C@@H](C)c1ccc([C@@H](NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)C(C)C)cc1 12799568 FZTYMRLYQJHFSV-MWTRTKDXSA-N 432.586 4.843 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2sccc2C)c1 12869506 BVYSSDKQZAWFQY-GOSISDBHSA-N 442.610 4.828 0 40 IJAB CC1CCN(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)n2)CC1 12907048 DAOYDNZRLOHFPB-CQSZACIVSA-N 438.391 4.544 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 13112198 FCGQXVXBZNJCCG-IYBDPMFKSA-N 441.988 4.864 0 40 IJAB CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)C(C)C 13477747 RUAXHSUPXFCPIE-UHFFFAOYSA-N 431.558 4.896 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21 13584048 MCHBBAKVEWGLJU-UHFFFAOYSA-N 446.878 4.713 0 40 IJAB CC(C)n1ncc2cc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)cnc21 14711940 OGHVGVQSUBGANA-UHFFFAOYSA-N 436.903 4.520 0 40 IJAB O=C(Cc1csc(-c2ccccn2)n1)OCc1csc(COc2ccc(F)cc2)n1 14808496 JRHUTXJVIQMNBD-UHFFFAOYSA-N 441.509 4.666 0 40 IJAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 16713242 GYTDENMBDMJBRR-BOPFTXTBSA-N 434.439 4.943 0 40 IJAB COc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1Cl 16841439 ZAMUEENYHPKKFV-UHFFFAOYSA-N 442.903 4.928 0 40 IJAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3cccc(Cl)c3C)cs2)cc1OC 16991378 XBAKYCAWGLRLCW-UHFFFAOYSA-N 445.928 4.556 0 40 IJAB C[C@H](C(=O)N1CCCC[C@H]1c1nc(O)c2c(n1)CN(C1CCCCC1)CC2)c1ccccc1 19459288 UDSKOHHIQQRQEL-CYFREDJKSA-N 448.611 4.730 0 40 IJAB CCN(CC)C(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccncc2)C1 19526186 PSNRVSRKYYWBHU-AREMUKBSSA-N 447.604 4.754 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@H](c2ccc(-c3ccccc3F)cn2)C1 19693624 DWESMKPSUYJUCI-VWLOTQADSA-N 429.495 4.902 0 40 IJAB CC(C)c1ncc(CN2CCC([C@H]3CC=CCN(Cc4ccc(F)cc4)C3=O)CC2)cn1 19698451 KFIBHDBGZPHLPO-XMMPIXPASA-N 436.575 4.556 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 21576824 FAAPZEDQEXPSON-UHFFFAOYSA-N 439.515 4.956 0 40 IJAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)cc1 23119071 ZTEYYTUJYGMNRN-FQEVSTJZSA-N 441.455 4.605 0 40 IJAB COc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)n1 23221948 ASTLCWFKAQTUCM-UHFFFAOYSA-N 442.500 4.737 0 40 IJAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F 24926300 DYMROUSVDHGOMS-UHFFFAOYSA-N 442.485 4.807 0 40 IJAB Cc1ccccc1OCC(=O)Nc1cc2c(cc1SC1CCCCC1)n(C)c(=O)n2C 28049188 HMMPZMZCDOJYSY-UHFFFAOYSA-N 439.581 4.628 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(C)C)cc2)c(Cl)c1 28208148 HFFLVKJOYVOPIA-UHFFFAOYSA-N 438.977 4.511 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1nc2ccc(N3CCOCC3)cc2s1 32127567 QVSQMBSOUJEVEX-UHFFFAOYSA-N 438.336 4.701 0 40 IJAB CC(C)Cc1ccc([C@@H](NC(=O)CCn2ncc(=O)c3ccccc32)c2cccs2)cc1 32820274 UNPBDSFFDRTSJH-AREMUKBSSA-N 445.588 4.952 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)o2)c1 33534538 HJFMYBGMPRQPAT-UHFFFAOYSA-N 440.269 4.817 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 35288853 DVFVAMHKNFRTKD-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35898022 SYCWZYNGUUMWOW-NONVJHHQSA-N 443.496 4.582 0 40 IJAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@H]2SCc1ccc(Br)cc1 41104805 USBAYHGNNUCSRQ-QGZVFWFLSA-N 435.387 4.725 0 40 IJAB COc1ccc(CN2CCC[C@](Cc3cc(-c4ccc(C)cc4)no3)(C(=O)N(C)C)C2)cc1 57775171 PSNZRVSVMQZYJE-HHHXNRCGSA-N 447.579 4.572 0 40 IJAB COc1ccc(C(=O)N(C)C)cc1NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 58394187 GEHRSMLVSYOXPK-UHFFFAOYSA-N 437.110 4.658 0 40 IJAB COc1cccc(-c2nc3c(s2)CN(Cc2cc4c(cc2OC)OCCCO4)CC3)c1 72392032 HVUBUJRKHGTDAS-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB O=C(Cn1cnc2c(-c3ccccc3)nsc2c1=O)Nc1ccccc1-c1ccccc1 78904319 RRMCESZLKMKDEG-UHFFFAOYSA-N 438.512 4.826 0 40 IJAB O=C(Nc1ccccc1)OCCSc1nnc(-c2cccnc2)n1Cc1ccccc1 95468094 FPRLNHPAZNGQAQ-UHFFFAOYSA-N 431.521 4.729 0 40 IJAB Cc1cc(Br)cc(I)c1NC(=O)N1C[C@@H]2CCC[C@H]2C1 96013048 WGFKIMCTANJRTM-QWRGUYRKSA-N 449.130 4.626 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1ccc(Cl)c(Cl)c1 138558805 NMFLBSWEOJVNMY-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 208924186 MKHLZLMQFAQWNV-RTBURBONSA-N 438.549 4.511 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1C[C@@H]1CCCO1 223301717 FLLKRGSUBZHCOZ-BWAGFHJFSA-N 438.984 4.677 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1 223867899 MOOYFIZKZMWUOB-IBGZPJMESA-N 442.600 4.843 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223906170 OEFPVJSAOPXJBY-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB Cc1c(Br)cnc(NC(=S)N[C@@H](C)c2ccccc2)c1Br 223956033 CDOPZPXTQDNDSE-JTQLQIEISA-N 429.181 4.963 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](C)c2ccccc2)ccc1Cl 223956773 KNHRBRMUKWIBCQ-QGZVFWFLSA-N 442.968 4.983 0 40 IJAB CC[C@@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c1)c1ccccc1 224062346 ASMVNQXICDHPSG-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224515938 UJSFJRVUNWQJBD-QGZVFWFLSA-N 435.395 4.768 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)c(C)c1 224649683 IAWBCAAHEHHZOD-UHFFFAOYSA-N 428.598 4.580 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224849149 RJGICAGONQVTMY-INIZCTEOSA-N 436.980 4.905 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1 224860229 VRHBSUJAIMSPPE-FCHUYYIVSA-N 447.951 4.803 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224958219 JRZBKLHWAFOPDM-VWLOTQADSA-N 432.539 4.533 0 40 IJAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 225032081 UOCZMGWNABPFSQ-XZOQPEGZSA-N 446.576 4.574 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 225134156 SCCYKVIPXZWMFA-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 225595376 QGHWRISBQOQUHE-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CC[C@H](NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1)c1ccc(OC)c(OC)c1 225721061 XRGHWBZFSHZHMO-SFHVURJKSA-N 427.570 4.577 0 40 IJAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(=O)OCC 225778722 IPFNODZIMRAJET-UHFFFAOYSA-N 445.943 4.992 0 40 IJAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 231428253 NDXIVPJCFJUZOI-UHFFFAOYSA-N 449.787 4.556 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253501034 PZNPHSFXILSZTM-XUVSORSWSA-N 432.645 4.765 0 40 IJAB endogenous,in-man C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 253502024 WOJKRRDDERNLBU-VKIHKMGBSA-N 430.629 4.973 0 40 IJAB O=C(NCC1CCCCC1)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1 257308519 TXAFDUJALZZHHB-AFESJLNVSA-N 446.570 4.895 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC2CCCCCCC2)c2ccccc2)cc1 409001356 HYSJLBQIGQWWSK-QHCPKHFHSA-N 428.598 4.634 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 409029212 ZXHMYIAHKLJXPG-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1 409151589 HXGGSYQCEDIAQC-HYTQYMIGSA-N 440.521 4.548 0 40 IJAB CC(C)N(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(NC(=O)c2ccccc2)cc1 504814414 SICPHNPZYDWTCK-UHFFFAOYSA-N 433.483 4.567 0 40 IJAB C[C@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)N2CCc3ccccc3[C@H]2C)cn1 531371071 NMJYEIMUHQWXRP-MOPGFXCFSA-N 425.532 4.601 0 40 IJAB COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCC[C@@H]1c1ccc(C(C)(C)C)cc1 613373050 RSSQCMSAVRTOTL-XZOQPEGZSA-N 425.569 4.772 0 40 IJAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1ccccc1Cl)C2 643559296 CCVKZESWOZTDOI-VWLOTQADSA-N 440.971 4.945 0 40 IJAB CC[C@H](NC(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1)[C@H](O)c1c(F)cccc1F 1137414257 ODZACYITFWJXJK-RXVVDRJESA-N 443.494 4.845 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2cccnc2)cc1 875814 MAHRSWIVHNSWJO-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 955523 HILYLFJNWWUPMK-UHFFFAOYSA-N 444.409 4.984 0 40 IJAB O=C(O)[C@@H](Oc1ccc(Cl)cc1Cl)[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O 1732361 FJKIOAJAOXNMRK-KBPBESRZSA-N 440.062 4.664 0 40 IJAB CC[C@@H](C(=O)Nc1ncc2c(n1)C[C@@H](c1ccc(OC)cc1OC)CC2=O)c1ccccc1 2402796 KXNNDYPHMSSKBY-IEBWSBKVSA-N 445.519 4.539 0 40 IJAB Brc1ccc(-c2nn3c(-c4ccccc4Br)nnc3s2)o1 2453505 NLNIOTPPPLPXCU-UHFFFAOYSA-N 426.093 4.638 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 3031043 MELDBTCRKBVBTH-UHFFFAOYSA-N 431.316 4.559 0 40 IJAB COc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 3429712 JTKWFROUBOVYQN-LLVKDONJSA-N 444.746 4.553 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CCCCCCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 6073780 KWZGBLPMMSSEPJ-UHFFFAOYSA-N 438.528 4.521 0 40 IJAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 6156958 IWFQVSUEYLVPCV-SFHVURJKSA-N 445.494 4.784 0 40 IJAB CCOc1cc(/C=C/C(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC(C)C 6350528 SYIFRPGWCPCZTK-ZRDIBKRKSA-N 426.532 4.621 0 40 IJAB Cc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1 8772969 AVODYJIIUJTXBW-UHFFFAOYSA-N 426.948 4.888 0 40 IJAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1 8845406 PZQARKONZPSMIN-DEOSSOPVSA-N 435.524 4.543 0 40 IJAB Cc1cccc(-c2noc(CNC(=O)COc3ccc(C(C)C)cc3Br)n2)c1 9128817 ZQDZYUPJACZMNZ-UHFFFAOYSA-N 444.329 4.626 0 40 IJAB COc1cc(OC)cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCCC2)c1 9185026 SANNKNCXTSSFIZ-UHFFFAOYSA-N 434.536 4.829 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2 9197925 QNHAJNSSNDNKCK-OALUTQOASA-N 427.961 4.509 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1)c1ccccc1 9467610 RUCPWLMYQXVKGM-FQEVSTJZSA-N 438.549 4.937 0 40 IJAB CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3oc(C)nc3C)cc2N1 12160823 VYCBTNFDAGZQRX-KBMXLJTQSA-N 425.455 4.553 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c(C)c1 12544869 FULUEXQFOVYOSZ-UHFFFAOYSA-N 444.503 4.655 0 40 IJAB CC(=O)N(c1nn(CN2CCc3sccc3[C@@H]2c2ccccc2)c(=S)s1)C1CC1 12949131 DVQPINHEHSFTKB-IBGZPJMESA-N 442.635 4.856 0 40 IJAB C[C@H](Sc1nnc([C@H](C)Oc2ccc(F)cc2)o1)C(=O)N1CCCc2ccccc21 13003831 IOFGOKGLRLPNLM-GJZGRUSLSA-N 427.501 4.809 0 40 IJAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(Cc2ccccc2)C4)cc1OC 13689463 AEPCQXQZRSYLRK-UHFFFAOYSA-N 429.472 4.829 0 40 IJAB biogenic COc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1Cl 13804438 WHQLOMQKHIMPRL-UHFFFAOYSA-N 439.928 4.517 0 40 IJAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1 14254371 JVIXMLXWTLXSNN-HNNXBMFYSA-N 433.474 4.667 0 40 IJAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1O 16161827 NHOMHURYLDOWHV-ZZODWALSSA-N 449.370 4.715 0 40 IJAB O=C(CN(C1=NCCCCC1)c1ccc2c(c1)OCO2)c1ccc(Br)cc1 16768985 KRVDRVAPPZVCLS-UHFFFAOYSA-N 429.314 4.840 0 40 IJAB CCc1onc(C)c1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 19521103 GZBOMNDGQTUUEG-HRCADAONSA-N 449.546 4.582 0 40 IJAB Nc1ccc(-c2ccc([C@@H]3CCCN(C(=O)c4cc5ccc(Cl)cc5[nH]4)C3)nc2)cn1 19689223 HUCRZSKZQVNHCW-GOSISDBHSA-N 431.927 4.880 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CCc2ccccc2F)ncc1C(=O)Nc1ccccc1 19755857 WPDJWCMLEUJRBS-QHCPKHFHSA-N 446.526 4.863 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cccc(Cl)c2C)cc1 20236435 IYARGARDMQDSIK-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)CC1 20241851 MHIYEUJHXCNVEF-UHFFFAOYSA-N 429.564 4.887 0 40 IJAB CCOc1ccc(CCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1OCC 20460871 QPIIPBRFQDRBTG-UHFFFAOYSA-N 436.508 4.578 0 40 IJAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)NC3CCCCC3)ccc21 20767055 JQFGUQLKQKFAGO-UHFFFAOYSA-N 432.973 4.544 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc(C(=O)NCCSc2ccccc2)cc1 22694410 LTEQEJLQTHIIDR-UHFFFAOYSA-N 436.602 4.731 0 40 IJAB COc1ccc(/C=C/C(=O)N(C[C@H]2CCCO2)c2nc3c(F)cccc3s2)cc1OC 22891748 SQOCIMNIZJLLLU-PXUDHTSWSA-N 442.512 4.678 0 40 IJAB O[C@H](COc1c(Cl)cccc1Cl)CSc1nnc2c(Cl)cc(Cl)cn12 24100301 IREDDECBUXKKIN-SECBINFHSA-N 439.151 4.875 0 40 IJAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607162 VLNWMEHQXUBMIL-UHFFFAOYSA-N 449.016 4.645 0 40 IJAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCCc1ccc(Br)s1 25076344 MXPNSBSHVNYVKS-UHFFFAOYSA-N 429.405 4.838 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)cc1 27970184 WOHUIEPRFUTQFB-UHFFFAOYSA-N 441.329 4.521 0 40 IJAB Cc1nc(-c2cccs2)c(CC(=O)Nc2ccccc2I)s1 29509304 HULHJGJJEOTMTR-UHFFFAOYSA-N 440.331 4.966 0 40 IJAB COc1ccc(-c2nn3c(c2C)NC(=O)C[C@@H]3C(=O)Nc2cccc(Cl)c2Cl)cc1 32074918 ZZQQJHCIDJQOBM-MRXNPFEDSA-N 445.306 4.696 0 40 IJAB Cc1c(NC(=O)CCS[C@@H](C)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 32778746 CIZRFRHGOGDILH-INIZCTEOSA-N 429.973 4.961 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)Nc3nc(-c4ccc(Cl)s4)cs3)cnc12 32847797 JCOPGSBKDZPQHV-UHFFFAOYSA-N 444.969 4.962 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1cc2ccccc2o1)[C@H]1CCCN(C(=O)c2ccco2)C1 32901024 GGZULWWAXZNRCN-RDPSFJRHSA-N 428.488 4.784 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1C 35897956 JCLQKYFSLLCXOZ-PDWMJMLSSA-N 439.533 4.588 0 40 IJAB O=C(Cc1csc(-c2ccccc2Cl)n1)NCc1ccc(F)c(Cn2ccnc2)c1 36396468 SBLRZQKLVRLUHQ-UHFFFAOYSA-N 440.931 4.706 0 40 IJAB O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)[C@@H]1CC(c2c(F)cccc2Cl)=NO1 36615435 JOHPJOWTMUZHLG-KRWDZBQOSA-N 433.270 4.509 0 40 IJAB CCn1cc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(-c4ccccc4)c23)cn1 36618513 KRNUKOAFLBBYJA-UHFFFAOYSA-N 441.466 4.842 0 40 IJAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)CCC(=O)c2cc(C)sc2C)cc1 49590279 YCSIXMUHMSIQMH-HXUWFJFHSA-N 431.554 4.536 0 40 IJAB O=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc(O)c(-c3ccccc3)cc2o1 54105878 RIGGFJOUJGRYID-UHFFFAOYSA-N 430.479 4.627 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)NCc1ccccc1 57472575 BUPPJASKXWBQAX-UHFFFAOYSA-N 449.963 4.507 0 40 IJAB CCOc1ccccc1-c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1 60598575 JHHIHVBGJNGBIV-UHFFFAOYSA-N 440.550 4.604 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)c1C 67217193 FKDWPEOYURYWSW-UHFFFAOYSA-N 441.622 4.947 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70687899 STPSRYKELIQVSH-WQVNNPFPSA-N 432.645 4.909 0 40 IJAB biogenic Cc1cc(-c2cc(=O)n(CC(=O)Nc3ccccc3-c3ccc(C)o3)nc2C(C)C)on1 72340998 NXSAMJSIUPCMIF-UHFFFAOYSA-N 432.480 4.537 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@@H](c3ccc(Nc4cnccn4)cn3)C2)ccc1F 72353467 MKMJAROZYGTJPT-HXUWFJFHSA-N 433.531 4.792 0 40 IJAB O=C(COc1ccccc1)N1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359483 PNKJFSJAFFPNBX-SFHVURJKSA-N 441.453 4.947 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@@H]2CC=CCC2)C1 72391077 CUJDJJJMMZYZFR-HRFSGMKKSA-N 434.555 4.698 0 40 IJAB CCOC(=O)C1CCN(c2ccc(NCc3cc4c(C)ccc(C)c4[nH]c3=O)cc2)CC1 72396166 ORGJACKYWQBIEW-UHFFFAOYSA-N 433.552 4.537 0 40 IJAB CCCCCn1cc(C(=O)N[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c2ccccc21 95464521 OIZXXIJQHXADAX-SFHVURJKSA-N 435.532 4.517 0 40 IJAB CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1c1ccc(Br)cc1F 102202835 AVSOXJMJTLGZCY-KUHUBIRLSA-N 437.334 4.921 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)Nc1ccccc1 103009876 LPPRANJUKTWKSV-BUUDZMLXSA-N 431.875 4.871 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103031948 YXQMNNQGQZIRQX-VXCZRNDOSA-N 447.000 4.624 0 40 IJAB COP(=O)(OC)[C@H](NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 103184536 LYNZNFUZCVUVBU-IONOHQLYSA-N 447.510 4.876 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1C 223438279 QEEKTMNLGCVZKT-FQEVSTJZSA-N 428.598 4.586 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccc(F)cc3)cc2)cc1 224086456 BPZXIYIMSGMFJQ-UHFFFAOYSA-N 444.553 4.621 0 40 IJAB CN(c1cccc(C(=O)NCc2ccc(Cl)cc2)c1)S(=O)(=O)c1ccc(Cl)cc1 224268856 SBTVMQWDQCLDJU-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB CCN(Cc1ccc(C(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccccc1 224447286 DTHMMMLNGFRUNB-UHFFFAOYSA-N 426.582 4.518 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 224554975 QQYNCWICRHKLCN-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224574593 MDJHQMZCVMXEJP-UHFFFAOYSA-N 442.512 4.767 0 40 IJAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COCc1ccccc1 224751058 YKFRALGYIONGIV-UHFFFAOYSA-N 444.575 4.760 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 225088648 FNTHHMHJVJQVRQ-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(O)c(Br)c2)c1 226243900 DKFBKSBQHILKFS-UHFFFAOYSA-N 437.359 4.769 0 40 IJAB Cc1cc(N)cc2nc(-c3cc(I)ccc3Br)oc12 226248709 LMSHBTNLTCGTPB-UHFFFAOYSA-N 429.055 4.753 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCCC3 255931018 QTAPHGDTMWVOJS-UHFFFAOYSA-N 427.595 4.704 0 40 IJAB CCn1cc(CN2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)c(C)n1 257342351 ZOFWMTMDYBUCSS-HSZRJFAPSA-N 444.501 4.790 0 40 IJAB Cc1c(NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc(Br)c1Cl 408645327 SENLZBYGORGACB-HIFRSBDPSA-N 435.749 4.959 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(C)c4ccccc34)C2=O)cc1 409161564 VSBAJWGDISYGOI-BKUYFWCQSA-N 449.532 4.560 0 40 IJAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cn(C(C)C)c4ccccc34)C2=O)CC1 409353562 NJINWLVDRLUQEC-UDWIEESQSA-N 425.554 4.517 0 40 IJAB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1C 649485 YPWCQLUFGUCWDQ-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)c1ccc(Br)o1 676395 ZGAUJPFDZMADDG-UHFFFAOYSA-N 438.528 4.585 0 40 IJAB O=C(NCc1ccco1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 866994 SEVFEQHVMKODQT-ZIAGYGMSSA-N 442.800 4.859 0 40 IJAB O=C(CCc1ccccc1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCC1 1358887 MTXHFIXBWCKSAM-UHFFFAOYSA-N 435.593 4.767 0 40 IJAB CCCCCCOC(=O)c1ccc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1 1807771 YYUXLDJXUIIZQG-UHFFFAOYSA-N 437.492 4.856 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc(C)c(F)c4)nc3c2)cc1 2664438 OJTFVUMKMPMHNJ-UHFFFAOYSA-N 427.457 4.828 0 40 IJAB COc1cc(-c2cc(C(=O)Nc3cccc(O)c3)c3ccccc3n2)cc(OC)c1OC 3225433 SFRKJWIEUBWOBL-UHFFFAOYSA-N 430.460 4.886 0 40 IJAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2nc(SC)sc2c1)C(C)C 3383573 TXWSXFAZLXTYRB-IBGZPJMESA-N 443.594 4.810 0 40 IJAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1cc(Cl)cc(Cl)c1 3483681 OVLKZDFVPJUCEM-UHFFFAOYSA-N 433.247 4.634 0 40 IJAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)cc1 4786656 FWSIMTVWMPCFAI-DEOSSOPVSA-N 440.503 4.981 0 40 IJAB CCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6149789 RAGKXSQFQQZNBW-UHFFFAOYSA-N 437.609 4.830 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nc(-c4cccs4)n[nH]3)[C@H](c3ccco3)C2)cc1 9056829 IRNMSRHFUYRLPD-KRWDZBQOSA-N 449.561 4.905 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 9149424 ABFZGUBLQQHCRF-UHFFFAOYSA-N 439.924 4.686 0 40 IJAB COc1ccc(OCC(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 9226527 UYIITYULOYXORO-UHFFFAOYSA-N 449.557 4.864 0 40 IJAB COc1cc(C=O)cc(Br)c1OCC(=O)Nc1cc(Cl)cc(Cl)c1 9232097 CPLYHHOFDYZOME-UHFFFAOYSA-N 433.085 4.595 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cccc(Cl)c1)S2 9294972 FUQOUMUBGSTDII-RTBURBONSA-N 427.961 4.590 0 40 IJAB Cc1cc(C)n(CCCNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)n1 9365151 QEVYYJGGWNXFKW-UHFFFAOYSA-N 449.555 4.548 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)o1 9562021 SHWUVFQTLSFCAU-UHFFFAOYSA-N 426.885 4.655 0 40 IJAB C[C@H](O)CNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1 9573563 YVWNLOFYJFGGJR-ZDUSSCGKSA-N 442.495 4.667 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)[C@@H]1COc2ccccc2O1 9642120 GQOAHWTZIKARHW-QHCPKHFHSA-N 439.533 4.524 0 40 IJAB Cc1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1-c1ccccc1 9669973 KUGSXPSOAIHMIR-UHFFFAOYSA-N 449.605 4.684 0 40 IJAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CC(C)C)cc1Cl 10433760 XNSCQBCDFRCKHV-UHFFFAOYSA-N 437.974 4.507 0 40 IJAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2)CC1=O 10462087 SXAGUFPCCRFUIM-OAHLLOKOSA-N 448.350 4.833 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl 10728697 DWQIZINCHPYWAQ-UHFFFAOYSA-N 426.296 4.733 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3ccccc3N3CCCC3=O)cc(-c3ccco3)nc21 10858921 FPDXGTQDWCCSSN-UHFFFAOYSA-N 429.480 4.651 0 40 IJAB Cc1cccc(-n2nnnc2S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1C 12683196 ZUNDBYOBLPPIKW-OAQYLSRUSA-N 433.512 4.890 0 40 IJAB COc1cccc(NC(=S)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)c1 12878331 RBBPOMGMZQOXDY-UHFFFAOYSA-N 445.013 4.991 0 40 IJAB Cc1cc(C(=O)COC(=O)COc2ccc(Cl)cc2Cl)c(C)n1Cc1ccco1 13129553 HIVWCCWHHMNTKO-UHFFFAOYSA-N 436.291 4.858 0 40 IJAB NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ncoc2-c2ccc3ccccc3c2)c1 13565458 CXOSMMXWLURFQZ-UHFFFAOYSA-N 440.503 4.836 0 40 IJAB CCCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584307 OOCHSPPFINXUSL-UHFFFAOYSA-N 436.986 4.661 0 40 IJAB COC(=O)[C@H](CC(=O)c1ccc2ccccc2c1)c1cc(=O)oc2c(C)c(OC)ccc12 13685057 YYQJAMALTPLDKY-OAQYLSRUSA-N 430.456 4.793 0 40 IJAB CCn1c(S[C@H]2CCOC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 14128563 LAYSZBLNEUUBAH-NRFANRHFSA-N 430.533 4.896 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccccc3SCC(N)=O)c3ccccc3n2)cc1 14196572 CTHHWRHPTXYJHM-UHFFFAOYSA-N 443.528 4.740 0 40 IJAB COc1cc(NC(=O)c2sc(COc3ccc(C)cc3)nc2C)cc(OC)c1OC 14241681 CEHLZUHBZNVRRM-UHFFFAOYSA-N 428.510 4.617 0 40 IJAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15960740 UZVLBMAYJGVXIP-UHFFFAOYSA-N 434.989 4.504 0 40 IJAB CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 16691653 VCBSAAZGDWVGJR-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)NCc3ccccc3)c2=S)cc1 16769114 QUXAGAPMYBNPDA-UHFFFAOYSA-N 444.560 4.607 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1 19286842 RIWIBYUOLXZHPZ-SFHVURJKSA-N 426.442 4.886 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3C)c(C)c2)cc1 20021631 HKPFVJUJROESTB-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB COc1ccc(-c2csc(CN3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)cc1 21687966 LQYACQOFFKOMAG-UHFFFAOYSA-N 445.947 4.569 0 40 IJAB C[C@H](NC(=O)Oc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23181489 RUQKSNZSRCZIAH-FDDCHVKYSA-N 439.556 4.928 0 40 IJAB CCc1cc2c(Sc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)ncnc2s1 24060635 BLSCGGLSYKVSBL-LBPRGKRZSA-N 428.562 4.747 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 27529335 ALOBGEJPVFZGQT-OTYXRUKQSA-N 443.135 4.627 0 40 IJAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1cccnc1Sc1ccc2c(c1)OCCO2 27851708 QLLQIDQXIUUBEC-UONOGXRCSA-N 438.471 4.855 0 40 IJAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)C(=O)[C@H]2Cc3ccccc3C(=O)O2)c1 29060089 YOBGZWYJKAGFFD-IQGLISFBSA-N 442.515 4.517 0 40 IJAB CSCc1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)o1 29917794 MVWHFLNFGJINHD-INIZCTEOSA-N 429.592 4.905 0 40 IJAB CC(=O)c1ccc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)s1 30181300 FKUDBPKZGCGOGW-UHFFFAOYSA-N 428.554 4.776 0 40 IJAB O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(c1)OCO2 32126495 OBNHBJJZLKNJFI-UHFFFAOYSA-N 433.514 4.819 0 40 IJAB Cc1nn(C)c2ncc(NC(=O)c3ccccc3-c3ncc(-c4ccc(F)cc4)o3)cc12 32754717 YLWAKLGIOBHQHU-UHFFFAOYSA-N 427.439 4.990 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N[C@H]3CCC[C@@H](C)[C@H]3C)cc2)cc1 35907744 YAJYPWFLDBNJMO-ZOCZFRKYSA-N 447.626 4.607 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 36709385 XYLSGAYKMSLMEA-UHFFFAOYSA-N 442.413 4.947 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 38855428 DEEQJZBFFZPVSN-PKOBYXMFSA-N 427.976 4.719 0 40 IJAB CCN(CC)CCn1cc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cn1 40151723 PEMDWCRGLAIUFJ-UHFFFAOYSA-N 443.551 4.701 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)n2)c(OC)c1 45684158 DSCFDGKFGZQDTC-UHFFFAOYSA-N 446.532 4.754 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](NCC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1 57338468 NDDMPTKTGCGVJG-SANMLTNESA-N 445.563 4.919 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1 57426091 IHGHEICJRHOTNP-UHFFFAOYSA-N 439.537 4.685 0 40 IJAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)cc1OC 57486695 YJFQIKUGQLVMBW-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB Cc1nc(-c2cc(C)n(CC(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)c2C)cs1 58378089 YXTQGBYJJDXBHU-UHFFFAOYSA-N 428.583 4.787 0 40 IJAB CC(=O)Nc1ccc(CN2CCC[C@H](c3nc(N)ncc3-c3ccc(Cl)cc3)C2)cc1 72346168 XKBLIBUTYZDCJE-IBGZPJMESA-N 435.959 4.717 0 40 IJAB Cc1ccnc(Nc2cc([C@@H]3CCCN(C(=O)c4cc5ccccc5[nH]4)C3)nc(C)n2)c1 72355967 BIJJXDMGVAFCHU-LJQANCHMSA-N 426.524 4.733 0 40 IJAB Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc(=O)c(Cc3ccccc3)c2O)cc1 102536442 NIGPADMVEPFFIM-UHFFFAOYSA-N 442.540 4.812 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 223426122 NTTUVSFOOQIEHU-FQEVSTJZSA-N 442.625 4.819 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223562908 RHLCSCXONLKPNZ-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 224108137 QFIDEGJWYXPWTB-KRWDZBQOSA-N 429.026 4.707 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(Cl)cc3C)c2)cc1 224280883 XFCDCGXGPIYISB-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 224435736 MXZATRRHYKIERF-FQEVSTJZSA-N 437.367 4.624 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Br)c(C)c2)c(I)c1 225013933 CBQCFAJCGYPRPT-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB CCC1(CC)C[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2O1 225032711 PESBZKHOHZPUQI-SFHVURJKSA-N 436.961 4.524 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225251994 VPLGQZJKVMMLOS-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccs1 225541308 LJFIMADBOIAEQN-FCHUYYIVSA-N 436.606 4.707 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225557267 YEHYCTVFHZMGFA-NFBKMPQASA-N 426.626 4.950 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225611707 WJXGKRJXKCHTDV-OXQOHEQNSA-N 434.939 4.580 0 40 IJAB Cc1cccc(Nc2cc(C)nc(C3CCN(C(=O)c4[nH]nc5c4CCCCC5)CC3)c2)n1 257327511 XBPSEZVGZBDDBO-UHFFFAOYSA-N 444.583 4.849 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1NC(=O)c1ccccc1F 408555842 GYLRUTJUVCIDRW-UHFFFAOYSA-N 442.512 4.894 0 40 IJAB COCCNC(=S)c1ccc(OCc2c(F)cccc2Cl)c(Br)c1 408574376 MCRBJUKQQJLTCL-UHFFFAOYSA-N 432.742 4.732 0 40 IJAB CCc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1 408647227 WSOIGPDQQPKGEZ-AWEZNQCLSA-N 435.749 4.965 0 40 IJAB CC[C@@H](Oc1ccccc1OC)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 408682272 WDSGCEUXFCQWQS-XMMPIXPASA-N 444.575 4.786 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccc(F)cc2)cc1 409058719 KPZIQJMMTMGJOT-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCOc1ccc(-c2n[nH]cc2-c2nc(-c3cc(OC)cc(OC)c3)no2)cc1Cl 575605484 AJMWBFCNFWZGIX-UHFFFAOYSA-N 426.860 4.863 0 40 IJAB O=C(c1cc(Cl)sc1Cl)N1CC[C@@H](c2ccccc2Cl)S(=O)(=O)CC1 575615914 GZVUVYREDXYYTG-ZDUSSCGKSA-N 438.785 4.710 0 40 IJAB CC1CCN(Cc2ccc(-c3noc([C@@H](C)n4ccc5ccccc5c4=O)n3)cc2)CC1 577246026 XGKBMHTVLCDCMG-LJQANCHMSA-N 428.536 4.893 0 40 IJAB Cc1nc(CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)co1 585270871 BZQXHZTZNMCWPK-QGZVFWFLSA-N 447.358 4.791 0 40 IJAB Cc1nc(O)c(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)cc1-c1ccccc1 674241044 VUGXJYZWARSLDF-UHFFFAOYSA-N 440.503 4.832 0 40 IJAB O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCCn2ccc3ccc(Cl)cc32)CC1 1565524672 RQQLDFIFAGAPHW-KESTWPANSA-N 449.982 4.873 0 40 IJAB COc1cc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)cc(OC)c1OC 834954 DDKBJRLFEBIVMX-UHFFFAOYSA-N 440.883 4.870 0 40 IJAB COc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)c1 871700 VIZXIAFQUVXIMG-QHCPKHFHSA-N 429.476 4.515 0 40 IJAB Cc1nc2cc(Cl)c(NC(=O)CCc3ccccc3)cc2c(=O)n1Cc1ccccc1 1360587 WJASUDCDBGBFCE-UHFFFAOYSA-N 431.923 4.978 0 40 IJAB C[C@]12COc3c(Br)cc(Br)cc3[C@@H]1c1sc(=O)[nH]c1SC2 1431701 AYCROMNCFXIXCY-YMTOWFKASA-N 449.189 4.598 0 40 IJAB O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)Nc1cccc(C(F)(F)F)c1 1961441 MWEBGBDYKBOVIH-UHFFFAOYSA-N 429.423 4.783 0 40 IJAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)CCCC2 2621859 KVBIFQIULGIQSC-UHFFFAOYSA-N 428.554 4.678 0 40 IJAB O=C1CCCN1CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1 2714044 DVUNQWLEDMFUBD-UHFFFAOYSA-N 429.499 4.651 0 40 IJAB Cc1noc(C)c1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2804384 LGBYTHZBDBUFIH-UHFFFAOYSA-N 441.822 4.987 0 40 IJAB CCOC(=O)c1c(NC(=O)CNCCc2ccccc2)sc(C)c1-c1ccc(C)cc1 3292352 XNAHQHSUPUFHIG-UHFFFAOYSA-N 436.577 4.979 0 40 IJAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c1Cl 3339467 PLGDLPRODKEHFO-UHFFFAOYSA-N 443.286 4.723 0 40 IJAB Cc1sc2nc(CN3CCCC3)nc(Sc3nnc(-c4cccs4)[nH]3)c2c1C 3425374 VBDPNDNKSZNUBR-UHFFFAOYSA-N 428.612 4.902 0 40 IJAB O[C@](CCN1CCCCC1)(c1cccs1)[C@](O)(CCN1CCCCC1)c1cccs1 4990875 HBXJXJWAEPGUAF-PSWAGMNNSA-N 448.698 4.637 0 40 IJAB CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)Nc3ccccc3)[C@@H](CC)C2)c1 5414895 WDEZNQOSTCGAOE-OALUTQOASA-N 437.540 4.772 0 40 IJAB biogenic,in-vitro O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(/C=C/c3ccc(Cl)cc3)ccc(=O)n1C2 5441401 XDIQHACYXMLISQ-ZORGVRQLSA-N 430.935 4.932 0 40 IJAB biogenic,in-vitro CCCCc1ccc(NC(=O)CN(CCC)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 7986329 ITJLVLHJZWBNLB-UHFFFAOYSA-N 430.614 4.994 0 40 IJAB Cc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 8685546 PMIDEKUIBJODNN-UHFFFAOYSA-N 444.940 4.857 0 40 IJAB CN(CC(=O)Nc1ccccc1-c1ccccc1)CC(=O)Nc1ccccc1C(F)(F)F 8749769 NFEYMBSNESRVQH-UHFFFAOYSA-N 441.453 4.881 0 40 IJAB COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)cc1OC 9090770 LEZKQRDXKPUQSE-HSZRJFAPSA-N 426.476 4.503 0 40 IJAB COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@H]21 9272591 YYTZHEODKSUXLY-LJQANCHMSA-N 432.351 4.967 0 40 IJAB COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9282668 IOPFLZMNLOVWCD-HSZRJFAPSA-N 426.472 4.872 0 40 IJAB COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9293671 SWSUHBBWVUFAQU-PKTZIBPZSA-N 443.894 4.548 0 40 IJAB CC[C@@H](CO)Nc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3 9309165 KGGGJABXEVOAPR-NSHDSACASA-N 426.567 4.893 0 40 IJAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(Oc3ccccc3)c2)C1=O 9372935 UMFSQYOVWFGLHN-AREMUKBSSA-N 443.503 4.665 0 40 IJAB O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(Br)cc1 9403967 WLGUDUPKJLZVMC-UHFFFAOYSA-N 446.351 4.922 0 40 IJAB Cc1ccc(-c2csc(=S)n2CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 9634727 XSEJOKNKBWELSQ-UHFFFAOYSA-N 427.570 4.742 0 40 IJAB COc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 9799886 HRVASSVAYSMDAO-INIZCTEOSA-N 449.532 4.967 0 40 IJAB CCOC(=O)N1CCC(NC(=O)c2nc(-c3c(Cl)cccc3Cl)sc2C)CC1 11866139 HABCHGAANYINMW-UHFFFAOYSA-N 442.368 4.776 0 40 IJAB COc1ccc(Br)cc1C(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCO1 12137925 VJQWLGBUEOTNRK-CQSZACIVSA-N 440.721 4.921 0 40 IJAB CCc1ccc(-c2noc(CSCc3cc(=O)n4c5c(sc4n3)CCCC5)n2)cc1 12935150 BJYVNPJSBZAXPO-UHFFFAOYSA-N 438.578 4.681 0 40 IJAB COc1ccc(-n2c(SCCOc3ccc(C)cc3)nc3ccccc3c2=O)cc1OC 13141802 CHBCGSBWYHPLMM-UHFFFAOYSA-N 448.544 4.882 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583535 VYPSCIKYBZDUJF-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1OCC 13632224 DCZLWUKNQGBNSM-GFCCVEGCSA-N 448.368 4.839 0 40 IJAB O=C(Cc1ccccc1F)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1 13952680 XPYJADKUQMWEGR-UHFFFAOYSA-N 429.480 4.840 0 40 IJAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc(Cl)c(Cl)c1 14118328 LOKTYMBCFJRCQB-CQSZACIVSA-N 434.367 4.955 0 40 IJAB COc1ccc(Cl)cc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccccc1 16955237 HQATVEWWRRGHMP-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373095 PTLLKPZWEOISDK-NZQKXSOJSA-N 443.551 4.557 0 40 IJAB O=C(c1ccccn1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373129 XZAKEJFKZGYFDG-HXUWFJFHSA-N 436.519 4.697 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@H](C)c2ccccc2)c2ccccc23)cc1 20355922 WFFAIUONGFTTTE-QGZVFWFLSA-N 443.532 4.592 0 40 IJAB CC(C)c1ccc(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 20460883 YKLRMHRUWIFGJX-UHFFFAOYSA-N 428.598 4.796 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431626 GEFXTKXCWYGVDQ-HSZRJFAPSA-N 440.540 4.597 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCCCn2nc(C)cc2C)cc1 23246683 FJDFBSDZPJDLHD-UHFFFAOYSA-N 430.552 4.796 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2cc(-c3ccco3)nc3onc(C)c23)c(OC)c1 23313281 FMTWCINFTIABSF-LJQANCHMSA-N 433.464 4.786 0 40 IJAB CCn1c(C2CC2)nn(CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)c1=S 24279998 RBRVCAOLKUHLMM-UHFFFAOYSA-N 445.036 4.916 0 40 IJAB Cc1ccc(C)c(Sc2ccc(NC(=O)c3cccc(CN4C(=O)CNC4=O)c3)cc2)c1 24836814 ZHARFTFWLWHQRX-UHFFFAOYSA-N 445.544 4.759 0 40 IJAB CC(C)Cc1ccc([C@@H](NC(=O)Cn2ncc3ccccc3c2=O)c2cccs2)cc1 30564700 IGGTVMIWLOFWKR-XMMPIXPASA-N 431.561 4.562 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1cncc(Br)c1 32524914 IOONNOADTOEQDK-UHFFFAOYSA-N 447.764 4.631 0 40 IJAB Cc1ccccc1CSc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12 32985506 SOQWYWJCBLPXKZ-UHFFFAOYSA-N 430.508 4.832 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)cc1 33193968 YMAPEPGLJVGCIQ-UHFFFAOYSA-N 427.913 4.592 0 40 IJAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(Cl)cc2C)c1 34931159 ILOJPMSCNKUYJD-UHFFFAOYSA-N 433.961 4.669 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12 38486869 RKLGPSDJLIGFEN-UHFFFAOYSA-N 446.511 4.531 0 40 IJAB CCCCc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1 49002477 BLLREVJMBROVPO-UHFFFAOYSA-N 446.482 4.686 0 40 IJAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1c(Cl)ccc2nsnc12 57335645 RMLMIIRITZGKSL-UHFFFAOYSA-N 426.723 4.903 0 40 IJAB O=C(NCCCC(=O)N1CCC(Nc2ccccc2Cl)CC1)c1ccc(Cl)cc1 58344630 JCRIKNXFGJFLQY-UHFFFAOYSA-N 434.367 4.607 0 40 IJAB CON(C)S(=O)(=O)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)ccc1Cl 72305120 XQWJJTKQCRZAEJ-UHFFFAOYSA-N 446.912 4.567 0 40 IJAB O=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1nc2ccccc2s1 77101449 WHJHRKYSSXWBKG-UHFFFAOYSA-N 435.452 4.970 0 40 IJAB COc1ccc([C@H]2C3=C(NCCN=C3c3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 95101401 OJPWDHVQYPAPNI-VWLOTQADSA-N 443.934 4.783 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)Cc3ccc(N(C)C)cc3)CC2)n1 100738849 CVBPPQBTRQEESB-DKXQDJALSA-N 443.595 4.546 0 40 IJAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)N1CCCc2ccccc21 102221041 NHJJSETUDSLKBB-TWVWUCKLSA-N 446.385 4.633 0 40 IJAB CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)OC)[C@H]2NC(=S)N1c1ccc(C(C)C)cc1 104771153 MGQXDGSNJIXDRX-NMMYMHLASA-N 440.565 4.542 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 113965956 WOYLVFQBTBCLGH-SFHVURJKSA-N 437.005 4.689 0 40 IJAB CCOc1cccc(NC(=O)[C@@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220697093 OIMBMUOXUUJYHL-GOSISDBHSA-N 445.368 4.575 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 222671245 UAMDOZMYOINYCB-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSC3CCCC3)cc2C)cc1 222714328 YZPKJNXHYHGMOX-UHFFFAOYSA-N 432.611 4.510 0 40 IJAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223502622 YRABWKILIWERNP-SANMLTNESA-N 448.538 4.891 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 223968403 NETGTLDMOVARMH-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COCc1ccccc1 224355069 NUEWAYFVLVFXFY-UHFFFAOYSA-N 434.511 4.514 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2)c1 224569479 PMQHILLBIOQPRI-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1 224673467 GCHJHDLYRMKHMB-LJQANCHMSA-N 442.600 4.843 0 40 IJAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 224893894 RLAHCVCNUKYMNX-FQEVSTJZSA-N 442.559 4.944 0 40 IJAB S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCCO2 225364893 AMLLMVMIDPRVLO-UHFFFAOYSA-N 429.394 4.984 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 225370448 MDBMSOZYIYNZCN-UXHICEINSA-N 448.563 4.559 0 40 IJAB Brc1cc(I)cc(Br)c1Br 238055325 BKDKQHOGTMKUCR-UHFFFAOYSA-N 440.698 4.579 0 40 IJAB Cc1cc(Nc2ccccn2)nc(C2CCN(C(=O)C(C)(C)Nc3ccccc3C)CC2)n1 257204282 ATURHXBXNXXWMF-UHFFFAOYSA-N 444.583 4.829 0 40 IJAB O=C(O)c1ccccc1CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12 257205822 BASUSGCJIWSMKY-RBBKRZOGSA-N 427.928 4.933 0 40 IJAB O=C(N1CCOC[C@H](Cc2ccc3ccncc3c2)C1)C1(c2ccc(F)cc2)CCCC1 257227968 FRUKGGOUFRWMDW-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB COc1ccc(CC(=O)N2CC[C@H](c3cc(Nc4cccc(F)c4)cc(C)n3)C2)cc1OC 257326449 WXGPHVBLBHILSL-IBGZPJMESA-N 449.526 4.849 0 40 IJAB Cc1nnc(S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)O)o1 408632107 YQDPDWNEEQOJNW-YVLHZVERSA-N 447.310 4.937 0 40 IJAB COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)c1C 409072282 RKDSAVIISCZQKX-XDHOZWIPSA-N 436.851 4.792 0 40 IJAB O=C(CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(Br)cc1 409155202 CNNIMRXSPNNPCU-AQHRCUNFSA-N 443.322 4.680 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 409331548 NRGSEKLCQNBLTC-UHFFFAOYSA-N 430.961 4.649 0 40 IJAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Cl)c3)C2=O)cc1 409347599 MHOCITOTLATVOX-VCHYOVAHSA-N 430.913 4.844 0 40 IJAB COc1ccc(-c2cccc(C(=O)N3CCC[C@@H](c4ccc5c[nH]nc5n4)C3)c2C)cc1 585294247 SCZDYKYGTICFFL-HXUWFJFHSA-N 426.520 4.962 0 40 IJAB CCN1CCCCN(C(=O)c2ccccc2F)[C@@H](C(C)C)COc2ccccc2C1=O 643567120 RLKXXQMMTGMYHQ-JOCHJYFZSA-N 426.532 4.627 0 40 IJAB COc1ccc(-c2[nH]c(-c3ccc4c(c3)CCCN4C)nc2-c2oc(C)cc(=O)c2O)cc1 1547211016 FLGKJLCBITUDDO-UHFFFAOYSA-N 443.503 4.769 0 40 IJAB biogenic CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 703896 SYNUFGOOMQKWKR-QHCPKHFHSA-N 442.471 4.735 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 885139 IFCVNFBJOPFQMA-UHFFFAOYSA-N 442.968 4.521 0 40 IJAB Cc1cccc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c12 913608 XMVZYNPMSLGZIA-UHFFFAOYSA-N 430.957 4.623 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCCO2 2647346 JVXPGBDTFBFMJJ-UHFFFAOYSA-N 435.530 4.742 0 40 IJAB aggregator CC(C)(C)c1ccc(OCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3256740 HHXQKEPMZUISLY-UHFFFAOYSA-N 444.837 4.612 0 40 IJAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)COc1ccc(Br)cc1 4122472 NJDMFOIMQSTRBT-UHFFFAOYSA-N 438.281 4.978 0 40 IJAB Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 4574484 PWXIGFBSWXPZRS-IAGOWNOFSA-N 442.581 4.949 0 40 IJAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(C)cc4)nn32)cc1 8587316 UOZMOXJVTBIOOH-QHCPKHFHSA-N 437.503 4.903 0 40 IJAB O=C(COc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)N1CCCCC1 8705008 LSSOSZHPKLNVPG-UHFFFAOYSA-N 444.531 4.909 0 40 IJAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccc2ccccc2c1 8726154 LCDNVTIGQPFDDZ-UHFFFAOYSA-N 443.576 4.747 0 40 IJAB Cc1sc2ncn(CC(=O)N[C@H]3CCCc4ccccc43)c(=O)c2c1-c1ccccc1 8861152 XMXNOIZHPVQMFL-FQEVSTJZSA-N 429.545 4.627 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccnc1Sc1ccccc1Cl 8893778 JTHVMAXSVLZPAF-UHFFFAOYSA-N 425.941 4.975 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1 9125993 WOYUZSKBFUGYHG-HNNXBMFYSA-N 426.460 4.799 0 40 IJAB Cn1ccnc1[C@@H](Nc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccc(Cl)cc1 9318837 VYKMSAHWYSRWTP-IBGZPJMESA-N 433.878 4.543 0 40 IJAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)cc1 9409029 LGLOGIFWILELKU-XMMPIXPASA-N 435.524 4.543 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)COc1ccccc1O 9501551 FNMDHCCIXIDZAX-UHFFFAOYSA-N 447.922 4.936 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1c(F)cccc1Cl 9569404 OXUJYOLGHCXEGJ-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB O=C(c1ccc(Cl)cc1)c1cn(Cc2ccc(F)cc2)c2cc3c(cc2c1=O)OCCO3 9610765 XRKUIRLLENXKOF-UHFFFAOYSA-N 449.865 4.845 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccccc1Cl 9667732 NJIQDLFROWFNCU-UHFFFAOYSA-N 430.913 4.537 0 40 IJAB COc1ccc(C(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)NCc1ccccc1 9668047 XINIUAPOSQKLOQ-UHFFFAOYSA-N 446.528 4.579 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1ccccc1F 9727029 LRMKQOBYPCCIDW-UHFFFAOYSA-N 431.537 4.757 0 40 IJAB CC(=O)c1ccc(Nc2nc(NC(C)C)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 9730845 LXSVCOXGVQHUAY-UHFFFAOYSA-N 437.344 4.510 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2OC)cc1 10060289 KTFRDXULSCNXTI-GOTSBHOMSA-N 440.503 4.677 0 40 IJAB Cc1ccc(OCc2nc(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)cs2)cc1 10460889 QJYOFQLDAIZDEV-UHFFFAOYSA-N 449.576 4.587 0 40 IJAB COc1ccc(NC(=O)[C@@H](Sc2ccc(-n3nc(C)cc3C)nn2)c2ccccc2)cc1 11142089 BKWLBGDSSRGWGQ-QHCPKHFHSA-N 445.548 4.760 0 40 IJAB COc1cccc(CN2CCC3(CC2)C[C@]2(CO3)Nc3cc(OC)ccc3-n3cccc32)c1 12086181 WMXFBYQUDCKCEX-HHHXNRCGSA-N 445.563 4.570 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC(=O)NCc3ccco3)nc2c1 12541486 RKGBMUNMEJSZAR-UHFFFAOYSA-N 447.516 4.622 0 40 IJAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)[C@@H]1C 12565315 RWNYMRMYYVQYHZ-YZZKKUAISA-N 449.526 4.776 0 40 IJAB O=C(Nc1ccc(F)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 12710806 PKQRCFLPKIXHJI-UHFFFAOYSA-N 437.471 4.763 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(F)c(F)cc1Cl 12822433 YTBHHWLHDSGMLF-UHFFFAOYSA-N 426.250 4.561 0 40 IJAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(Br)cc1Cl 12910860 HYGBAJIRAYWVJD-AWEZNQCLSA-N 443.794 4.784 0 40 IJAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)no2)c1 12915806 WMFIWVSYHFVJAI-UHFFFAOYSA-N 447.944 4.703 0 40 IJAB CCCc1nc2ccccc2c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1CC 13041738 KDUFOPGWEYUSLW-UHFFFAOYSA-N 428.536 4.800 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Br)o1)NCc1ccc(Cl)cc1 13141474 MSIIEBFJUVXERT-UHFFFAOYSA-N 438.734 4.561 0 40 IJAB O=C(c1ccccc1Br)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(Cl)cc1 13590477 GXAGMIIPDSLCQB-MRXNPFEDSA-N 447.638 4.712 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(OC)c3)n2CC)cc1 13871563 MFFKYCMICAHXBU-MRXNPFEDSA-N 440.569 4.740 0 40 IJAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)N1CCC(Cc2ccccc2)CC1 14241943 KKWQDTHONHSJAJ-GOSISDBHSA-N 447.608 4.637 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccc4cccnc34)nc2n1 14517091 FOYHWPQEYUPRJX-UHFFFAOYSA-N 440.532 4.834 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)c(C)c1 15974755 UNHBDPJBXMTXIY-QUMGSSFMSA-N 448.522 4.702 0 40 IJAB CCOc1cc(-c2ccc(C)cc2)nc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc12 16846316 SHRPSFIIJJKHBE-UHFFFAOYSA-N 432.520 4.588 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 17095445 LUTQJJSDGCCRAK-UQVLAFNGSA-N 427.522 4.586 0 40 IJAB Cc1cccc(CN2CC[C@](Cc3ccccc3-c3ccncc3)(C(=O)NCC(C)C)C2)n1 19236144 MERHISGXZXIWLW-MUUNZHRXSA-N 442.607 4.659 0 40 IJAB CCc1nc2cc(NC(=O)c3cc(C4CCN(C5CCCCC5)CC4)no3)ccc2n1C 19523194 LQCYPFWHKLZMSK-UHFFFAOYSA-N 435.572 4.888 0 40 IJAB COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2)C1 19568940 XJPMIMWIIYHBCB-CPJSRVTESA-N 433.527 4.613 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(N)=O)CCN(C(=O)c2cccc(F)c2)CC1 19700058 RMJVLZNMVGWPLO-UHFFFAOYSA-N 430.523 4.752 0 40 IJAB CCN1CC2=C(O[C@@]3(O)CCN(CC)C[C@H]3[C@@H]2c2ccccc2)/C(=C/c2ccccc2)C1 20028434 PYWLMPHRWUDRKH-QQAMGDFDSA-N 430.592 4.504 0 40 IJAB O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 20046792 QAFPPQWPDUQXFF-UHFFFAOYSA-N 428.941 4.643 0 40 IJAB CN1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1c1nc(Cc2ccccc2)no1 20464237 NDTOLXURDGSYOR-ZEQRLZLVSA-N 438.531 4.503 0 40 IJAB biogenic,in-vitro Cc1ccc(C)c2c(=O)cc(CSc3nnc(NC(=O)C4CCCCC4)s3)[nH]c12 21099276 FBNFPYZNHQMFFG-UHFFFAOYSA-N 428.583 4.808 0 40 IJAB COCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1 24227725 VHOPCDSCHGDUJI-UHFFFAOYSA-N 437.352 4.629 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F 32100919 HSGDFGMTBTWQTD-ZMZPIMSZSA-N 447.240 4.648 0 40 IJAB O=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl 36392534 KDGISINFUQNJDJ-HNNXBMFYSA-N 441.837 4.523 0 40 IJAB O=C(Nc1ccc(F)cc1)N1CCC(CNC(=O)C2(c3cccs3)CCCC2)CC1 44005754 NJBFQTSKXWSYBZ-UHFFFAOYSA-N 429.561 4.759 0 40 IJAB COc1ccccc1N1CCN([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 57406019 QSYXXUMHYIMYAT-FQEVSTJZSA-N 431.536 4.637 0 40 IJAB O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cc2cccc(Br)c2o1 58411462 CYZNUDZBIHZOAM-UHFFFAOYSA-N 431.305 4.729 0 40 IJAB O=C(c1ccccc1)C1CCN(Cc2nc(-c3cc(Br)cs3)no2)CC1 59833575 JAZXDBHELGTLNF-UHFFFAOYSA-N 432.343 4.656 0 40 IJAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 61997017 FDNWYOKGMVYWCS-AFFJLAOCSA-N 426.988 4.696 0 40 IJAB biogenic COc1ccc(Cl)cc1/N=c1\oc2c(OC)cccc2cc1C(=O)Nc1ccccn1 67293644 ULXTZDDUSFEBAZ-RWEWTDSWSA-N 435.867 4.983 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@@H](c3cccc(-n4ccnc4C(C)C)n3)C2)cc1 72378933 WAHRSOYDVRULIF-OAQYLSRUSA-N 432.568 4.738 0 40 IJAB O=C(C1c2ccccc2Oc2ccccc21)N1CCC[C@@H](c2nnc(C(F)(F)F)o2)C1 77197811 HGBSUIAQIWKGTN-CYBMUJFWSA-N 429.398 4.732 0 40 IJAB O=C(NNc1ccccc1C(F)(F)F)[C@H]1CCN(c2cc(Cl)ccc2Cl)C1=O 84501761 MHURSXDQASKCTF-LLVKDONJSA-N 432.229 4.508 0 40 IJAB CCc1ccc(OCCc2nnc(NC(=O)c3ccccc3Br)s2)cc1 95116398 UXWMLORVTZTKDF-UHFFFAOYSA-N 432.343 4.737 0 40 IJAB COCCOc1ccccc1C(=O)Nc1c(Br)cc(F)cc1Br 96006645 XFQCQKGFCGOFMG-UHFFFAOYSA-N 447.098 4.628 0 40 IJAB COc1ccc2c(c1)c(C(=O)CSc1nnc3c(n1)[C@]1(C)CC[C@@H]3C1(C)C)c(C)n2C 100477089 LHWWAVHDBGOSHI-FYSMJZIKSA-N 436.581 4.830 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102644874 ZLZHNQRLPSBGAY-IQGAEYHTSA-N 443.330 4.582 0 40 IJAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 102859075 SBHNEABQYDOKRC-HDICACEKSA-N 426.900 4.636 0 40 IJAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137673270 ZTJMXKJXJKCFMB-RJGXRXQPSA-N 448.906 4.708 0 40 IJAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 207016533 ZLAXEYAILXTRNB-ZDUSSCGKSA-N 437.443 4.792 0 40 IJAB CCOc1c(OC)cc(Br)cc1[C@@H]1[C@@H](c2ccccn2)N=C2S[C@@H](C)CN21 222576197 GPHKNJOHIUJAFB-JBBXEZCESA-N 448.386 4.841 0 40 IJAB COc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223049961 IIZJATRDWKARRF-IBGZPJMESA-N 440.584 4.529 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 223123959 UFAKHXSLTKSIFT-MOPGFXCFSA-N 442.575 4.834 0 40 IJAB CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](c3ccccc3)c3ccc(C)cc3C)ccc21 223980465 STPBTUBXATZENO-AREMUKBSSA-N 448.588 4.670 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 224621002 PDKFVBWFAMAMHD-HSZRJFAPSA-N 445.003 4.915 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1 224860090 CGBKOWBNCUIGKA-FGZHOGPDSA-N 447.951 4.803 0 40 IJAB COc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 225226657 FUPAHJAQUMIOIO-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 225413167 BXQXMMDGKWIPLS-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225569010 PTPNMRNCZBWFQD-SFHVURJKSA-N 445.003 4.958 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)c1 225677206 PFWURODERKPCJJ-FQEVSTJZSA-N 444.616 4.865 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cc(C)nc3onc(C)c23)o1 257203091 AOQNVECKMBRQBQ-HXUWFJFHSA-N 446.507 4.794 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@H](Cc2cccc3ccncc23)CC1 257216855 CWJPGVXXJHVSLO-JOCHJYFZSA-N 443.591 4.552 0 40 IJAB CCOCc1ccc(C(=O)NC[C@H]2CC[C@H](c3nn(C)cc3-c3ccncc3)CC2)cc1 257307339 SYGHYEUWGFMWDS-XYWHTSSQSA-N 432.568 4.722 0 40 IJAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S1 260756131 DPFXSHHMGHNFRH-UZFJHSOTSA-N 445.544 4.948 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260951708 ZCVMWQHGBPCXQZ-OFNKIYASSA-N 430.614 4.651 0 40 IJAB C[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](OP(=O)(N4CC4)N4CC4)CC[C@H]32)CC1=O 299811002 DACUNLDRGUVBLL-FZHJSPOCSA-N 434.561 4.969 0 40 IJAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)c1 408963672 JBKFOAQXJBYLLC-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)N[C@@H]1c1ccccc1 408994388 ZJTCRLOZMMBFAA-HXUWFJFHSA-N 443.956 4.549 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccccc2Cl)cc1 409064958 RGLHSHIKNKBRKA-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB Cc1cc(C)c(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)c(C)c1 409119896 UGCNVYFYQPHYLR-JKSBSHDWSA-N 440.506 4.902 0 40 IJAB CCC(=O)Nc1cc(OC)c(C(=O)OCc2ccc(Br)cc2)cc1Cl 409180178 WHXRGXCYAJRVDJ-UHFFFAOYSA-N 426.694 4.817 0 40 IJAB C[C@@]1(O)CCN(CC2CCCCC2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 514289860 KIDWQKCNOHKDRL-WPFOTENUSA-N 430.589 4.764 0 40 IJAB biogenic,in-vitro Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(N2C(=O)[C@H]3C=CC=C[C@@H]3C2=O)s1 669368923 QZBLVLVEZAACBV-IRXDYDNUSA-N 439.606 4.976 0 40 IJAB Cc1cc(NC(=O)c2cnn(-c3ccccn3)c2C)nn1-c1ccc(Cl)cc1Cl 679067599 MQTUBGOYKVXTKR-UHFFFAOYSA-N 427.295 4.629 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@@H](Cc2c[nH]c(=Nc3ncc(-c4ccccc4)s3)cn2)C1 2037838675 VHFTZFPTCVBKBM-INIZCTEOSA-N 437.569 4.565 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)o2)sc(C)c1C 853608 WKQLTVDNJFESCC-UHFFFAOYSA-N 431.539 4.631 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 865961 RWEPLADJJRKTBX-DZGCQCFKSA-N 439.800 4.983 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCCc2ccccc21 876353 KAGYYIRWHCPQPZ-UHFFFAOYSA-N 442.972 4.602 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)cc2c1 931513 ZOOQRDLKCDLUFA-UHFFFAOYSA-N 425.573 4.817 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 943248 NVIDCDOUPCEVNA-FQEVSTJZSA-N 438.405 4.551 0 40 IJAB COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3ccccc3)nn21 956249 QVJCZONGLWIEQY-QHCPKHFHSA-N 437.503 4.881 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1ccc2nn(-c3ccc(N(C)C)cc3)nc2c1 990021 CAQPZDYANMCLOY-UHFFFAOYSA-N 437.503 4.901 0 40 IJAB COc1ccc(NC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCCC2)cc1 1327309 WJRLCHZTPCQKJT-UHFFFAOYSA-N 435.524 4.912 0 40 IJAB COc1cccc(Oc2coc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)c1 2155287 CGNCUDKJEFIVSM-UHFFFAOYSA-N 432.384 4.542 0 40 IJAB biogenic CCCNC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 2303858 UEYAXHBVTVPNBD-WCBMZHEXSA-N 437.285 4.507 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2ccc(Cl)c(Cl)c2)cc1 2633525 RGEFZHKUAHIYDF-XYOKQWHBSA-N 442.364 4.781 0 40 IJAB CC(Cl)(Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 3165932 SXSKDDRIXBKNJI-UHFFFAOYSA-N 441.258 4.639 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)cc1 3242562 VAURQOFTZDFMOR-UHFFFAOYSA-N 426.494 4.635 0 40 IJAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 6135607 GJXZJFKTLIHHRF-UHFFFAOYSA-N 449.502 4.968 0 40 IJAB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1 8667411 PREDZMFUZQPYEC-UHFFFAOYSA-N 430.761 4.602 0 40 IJAB COc1ccc(-c2cc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)ccc2OC)cc1 8749998 QSEQZACCVDWDSM-JOCHJYFZSA-N 434.517 4.812 0 40 IJAB C[C@H](Nc1ccccc1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9130982 PNXUDLZEJSWBBY-IBGZPJMESA-N 449.576 4.577 0 40 IJAB CCCC[C@H](C(=O)OCC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9202423 WGRSPVHLKPWJFB-AEVYTLLQSA-N 445.559 4.637 0 40 IJAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(CCCN(C)C)c(=N)c32)cc1 9348309 TVZWPPUCJIAREL-HSZRJFAPSA-N 440.547 4.762 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 9578833 AJSLWVJBGWCCMT-GFCCVEGCSA-N 446.454 4.505 0 40 IJAB Cc1csc(SCc2cc(=O)c(OC(=O)c3cccc(C(F)(F)F)c3)co2)n1 9739697 JXGCRKDYITUVCD-UHFFFAOYSA-N 427.425 4.935 0 40 IJAB C[C@H]1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c2ccccc2S1 9835093 CLZWPFXBVJCYCX-HNNXBMFYSA-N 437.594 4.685 0 40 IJAB COc1ccccc1-c1c(C(C)C)nn2c3c(nnc12)C(=O)C[C@H](c1ccccc1OC)C3 10156961 HFLBCEDZOUAIKI-MRXNPFEDSA-N 442.519 4.845 0 40 IJAB O=C(CCC1CCCCC1)Nc1cc(C2CC2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1 12128443 YQOZKYURKUNXJY-UHFFFAOYSA-N 431.540 4.799 0 40 IJAB CCN(C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccccc1C 12194912 DPBQVFSZTMFJAY-UHFFFAOYSA-N 430.961 4.501 0 40 IJAB CCc1c(C)sc2nc(C3CC3)nc(SCC(=O)Nc3ccc4c(c3)OCO4)c12 12500103 NHYFIEWGCVKMRS-UHFFFAOYSA-N 427.551 4.899 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccccc3Cn3ccnc3)cccc2c1=O 12535532 MMYFKPDBFLPOLF-UHFFFAOYSA-N 449.510 4.943 0 40 IJAB CCc1ccc([C@H](NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2cccc(F)c2)cc1 12622403 WHAOGNNCWVRECX-VWLOTQADSA-N 447.510 4.521 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12879141 FTCSZPLTNMYCDK-UHFFFAOYSA-N 426.314 4.528 0 40 IJAB COc1ccc(-c2cnnn2-c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)cc1 13114416 CQOHSXVRROTMAM-UHFFFAOYSA-N 427.489 4.805 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714436 GUJRFMPLXHOWRU-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB Cc1cc(C(=O)CSc2nnc(CSc3nc4ccccc4s3)n2C)c(C)[nH]1 14196840 QDSUVSHAMLQVQF-UHFFFAOYSA-N 429.596 4.637 0 40 IJAB CC(C)(C)c1ccc(C2=N/C(=C\c3ccc(I)cc3)C(=O)O2)cc1 15134973 ZYQCRLGOSSWKAQ-ATVHPVEESA-N 431.273 4.933 0 40 IJAB O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21 17169933 BSNZVNQWCXSXOP-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB O=C(CCc1ccno1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19373225 PQRHAJOVCMGUPQ-JOCHJYFZSA-N 440.507 4.567 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19448689 NRUAQYVSKLCQLN-YWEHKCAJSA-N 445.607 4.615 0 40 IJAB COc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(-c4ccccc4)cc3)CC1)C[C@@H]2O 19563042 KWJNFTLACQOOPU-IZZNHLLZSA-N 445.559 4.746 0 40 IJAB Cc1nc(C2(NC(=O)/C=C/c3ccccc3OCc3csc(C)n3)CCCCC2)no1 23508684 XXODDVCHBBZOQU-ZHACJKMWSA-N 438.553 4.711 0 40 IJAB CCCc1ccc([C@@H](NC(=O)CCN2C(=O)COc3ccccc32)c2cccs2)cc1 32745057 NQVUBHLJZPDCSN-RUZDIDTESA-N 434.561 4.722 0 40 IJAB Cc1ccccc1N1C[C@@H](C(=O)Nc2cccc(-c3nc(-c4ccccc4)no3)c2)CC1=O 33012727 XNFVKVFHIUIRNM-FQEVSTJZSA-N 438.487 4.704 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(I)c2)cc(Cl)c1OC 33620392 DVDBDDJTNNTUIW-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(C)c1C 35311981 LTRFLPQOYTYCHO-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc([C@@H](CC(=O)Nc2ccccc2N2CCc3ccccc32)NC(C)=O)cc1 36392222 CWBRFTFKIODORX-HSZRJFAPSA-N 429.520 4.595 0 40 IJAB COc1ccc(-c2cc(C(=O)NCc3ccccc3N3CCCC3)c3c(C)noc3n2)cc1 36614067 WKEFNFFGIIMVGV-UHFFFAOYSA-N 442.519 4.737 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)nnc2c1-c1ccc(F)cc1 39963925 XNDGGEYMCBZSCL-UHFFFAOYSA-N 439.878 4.599 0 40 IJAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3CCC(c4nc(C)no4)CC3)cc2)c1 40156392 BMKXQPZUFPYPBZ-UHFFFAOYSA-N 436.581 4.964 0 40 IJAB CC[C@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1=O 44840781 HEOREUDNDOWKOW-SFHVURJKSA-N 443.503 4.565 0 40 IJAB Cc1cc(S(=O)(=O)N[C@H](C)c2ccccc2)c(Br)cc1Br 54363042 WELHETZWYOGHNS-LLVKDONJSA-N 433.165 4.560 0 40 IJAB CN(C)C(C)(C)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cnc2ccccc2n1 58155981 QXTRRKWVNVTBQS-UHFFFAOYSA-N 431.367 4.919 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)c1 67209227 XXVBGBYMNUOLHO-UHFFFAOYSA-N 449.557 4.689 0 40 IJAB COc1ccc(CN2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1 72330507 JWGROBAGJQJLRC-BWKNWUBXSA-N 433.527 4.613 0 40 IJAB O=C(NCC(O)(c1cccs1)c1cccs1)c1cc(Br)ccc1Cl 90617268 FNWRAESIJUCLTF-UHFFFAOYSA-N 442.787 4.891 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@H](NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1 95405890 UFYYIVLOCRFPAZ-UKILVPOCSA-N 445.588 4.817 0 40 IJAB COc1ccc(CCC(=O)NC[C@H]2CC[C@H](c3ncncc3-c3ccncc3)CC2)cc1 100738782 UOKVXULXVMQJIY-GRGXKFILSA-N 430.552 4.570 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 108897244 JFWCKDHNCQZLHU-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1 216033001 ICCBGIMDYFALRY-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](CC)c1ccc(S(C)(=O)=O)cc1 219389704 VPERHAZFIKBKFW-OALUTQOASA-N 426.003 4.882 0 40 IJAB CC[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 222809296 JKOAMDADPDQHKT-OAQYLSRUSA-N 444.984 4.663 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 223808746 LYQJBCZAMDWHCE-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819639 DMTAIKWIFPZHBY-AREMUKBSSA-N 446.566 4.841 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 225421986 BYAXUXLRLKQSAH-NHCUHLMSSA-N 426.626 4.603 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 225497928 QBOVOGHYBPVFTF-VWLOTQADSA-N 446.616 4.863 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225667533 KGFVSZHVIZYCRA-KRWDZBQOSA-N 449.016 4.773 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225782378 WXQIMHULHQRXQY-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB O=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N1[C@H]2CC[C@H]1CC(Oc1ccncc1)C2 238964344 YUVJEVPANJRCSU-SFTDATJTSA-N 438.524 4.651 0 40 IJAB CCc1sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 239425877 VKKGASBUOOQNLP-STEAMIEHSA-N 439.533 4.616 0 40 IJAB COc1ccc(OCCN2Cc3nc(C4CCN(C5CCCCC5)CC4)ccc3C2=O)cc1 257274525 NLKUSFIYPFPEEN-UHFFFAOYSA-N 449.595 4.637 0 40 IJAB Cc1ccccc1Cc1cccc([C@@H]2CN(C(=O)c3n[nH]c4c3CCCCCC4)CCO2)n1 257309043 TZHDWSVFRIBQOE-VWLOTQADSA-N 444.579 4.577 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4cccs4)CC3=O)cc2)cc1 408660220 WNVUZYHEZAYTHH-KRWDZBQOSA-N 435.501 4.628 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 409376552 ZGPGUOXRPGASCK-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CCc1ccc([C@@H](O)CNC(=O)c2ccc(-n3nccc3-c3ccc(F)cc3)cc2)cc1 1568840667 FGRVJVSDTTVYLN-VWLOTQADSA-N 429.495 4.704 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 676919 SDGBNAXGIFTYMH-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB CCOC(=O)COc1cc2oc(C(F)(F)F)c(Oc3ccc(F)cc3)c(=O)c2cc1C 947949 SKHVBYUEIDHESW-UHFFFAOYSA-N 440.345 4.994 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(O)n1)Nc1cc(C(F)(F)F)ccc1Cl 1282245 PPEITOUGWDWWGG-UHFFFAOYSA-N 440.834 4.647 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(F)cc3)cccc2c1=O 2656549 PHFGXOPYMIHUAU-UHFFFAOYSA-N 431.419 4.703 0 40 IJAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccccc1Cc1ccccc1 2656860 ARDYHSWENGIWLN-UHFFFAOYSA-N 445.500 4.787 0 40 IJAB O=C(c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCc2ccccc21 3217963 LTKCZIBNVQWRQV-UHFFFAOYSA-N 446.450 4.709 0 40 IJAB Cc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1C[C@@H]1CCCO1 3297041 RWHSTYFHMUNCFV-HNNXBMFYSA-N 434.323 4.796 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NCC1(N2CCCCC2)CCCCC1 3422233 DRNQQUCJIOGCKH-UHFFFAOYSA-N 449.020 4.787 0 40 IJAB C[C@@H](Cc1nnc(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)o1)c1ccccc1 6175445 NDSYCSPWOCJBRS-RNXZQOMOSA-N 425.598 4.841 0 40 IJAB Nc1nnc(SCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)s1 8707127 UBUVAWJGJCRZMX-OAHLLOKOSA-N 436.356 4.783 0 40 IJAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(c2nc(-c3ccc(C)cc3)cs2)C1)C(=O)c1ccccc1 8715702 POLRJXGVHCQEFB-CTNGQTDRSA-N 448.544 4.676 0 40 IJAB NC1=C(C(=O)Nc2cccc(F)c2)S[C@H]2N=C(C(F)(F)F)C=C(c3ccccc3)[C@H]12 8742187 NICXPUZJHLHPHP-OXQOHEQNSA-N 433.430 4.724 0 40 IJAB Cc1c(CC(=O)N2CCOCC2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 8752020 BCZAJVPRIQNPLY-UHFFFAOYSA-N 437.879 4.569 0 40 IJAB O=C(CSc1nc(CC(=O)Nc2cccc(F)c2)cs1)Nc1ccc(Cl)cc1 8852455 YBTGEUASWKUNHS-UHFFFAOYSA-N 435.933 4.848 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3C[C@@H]2C)n1-c1ccccc1 8861104 APSJLLFZXNAZBU-INIZCTEOSA-N 430.533 4.906 0 40 IJAB CC(C)(C)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8869671 WSHIKFJELHFCED-QYFOZDBKSA-N 446.012 4.867 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NCC(=O)Nc4c(C)cccc4C)sc32)cc1 8901136 UOIQPFPKBFBBDU-UHFFFAOYSA-N 446.576 4.748 0 40 IJAB CSc1ncc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)n1-c1ccccc1 9224110 DEKJKDYSWYDIEM-UHFFFAOYSA-N 431.565 4.669 0 40 IJAB CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1cccc(Cl)c1 9369023 UHDWNZMJSARVPW-UHFFFAOYSA-N 426.851 4.591 0 40 IJAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1 9465977 IJNQLPFYDYWLQX-DFBJGRDBSA-N 426.291 4.782 0 40 IJAB CSc1ccccc1NC(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519472 RZWCNNBTPLOWJQ-UHFFFAOYSA-N 449.576 4.587 0 40 IJAB C[C@H](NC(=O)COc1ccccc1C(=O)NCc1ccccc1)c1cc2ccccc2o1 9584947 UKQQYTWPNIFPQP-SFHVURJKSA-N 428.488 4.619 0 40 IJAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4coc(-c5cccs5)n4)C3=O)ccc2c1 9609287 AKSTVFMLSCLXSD-QHCPKHFHSA-N 433.489 4.532 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl)S(C)(=O)=O 10362743 HLWLIKYNVXYUTJ-NSHDSACASA-N 435.760 4.748 0 40 IJAB CSc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCCO4)nc12 10822760 HVFHCNDXXRSZPL-HNNXBMFYSA-N 442.562 4.615 0 40 IJAB COc1cc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2)cc(OC)c1OC 12344053 ZOLPZIAQZNXQLX-NRFANRHFSA-N 441.915 4.804 0 40 IJAB COc1ccccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(Cl)cc3)csc21 12371745 ICKOMADQURLDAI-OAHLLOKOSA-N 433.938 4.717 0 40 IJAB CCOc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1 12411989 JZNOOPWDTXBGTB-UHFFFAOYSA-N 432.867 4.884 0 40 IJAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(OC)c1 12414883 GMINOYSVRFJXLV-UHFFFAOYSA-N 431.535 4.710 0 40 IJAB COc1ccc([C@H]2[C@H](C(=O)Nc3cccnc3)CCC(=O)N2c2ccc(C)cc2)cc1OC 12516939 ZIPNPWIIEWELGJ-BWKNWUBXSA-N 445.519 4.530 0 40 IJAB O=c1c2ccccc2nc(CSc2nc(-c3ccccc3)n[nH]2)n1CCc1ccccc1 12811868 YHBSDGRYXAGVDG-UHFFFAOYSA-N 439.544 4.717 0 40 IJAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(Cl)c(OC)cc2OC)cc1 12914633 PAUAXZYLYGVPJC-FQEVSTJZSA-N 432.948 4.922 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)Nc3ccccc3)CC2)c1 12990503 DBUIGQMMUPNLOM-VWLOTQADSA-N 442.563 4.833 0 40 IJAB O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583505 SDZHXNNBUOLBKZ-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)s1 13842684 JLNIAZAACCBQAT-QFIPXVFZSA-N 429.900 4.856 0 40 IJAB O=C(Nc1ccccc1SCc1cc(=O)n2ccsc2n1)c1ccccc1Cl 15731983 ZGOPJYHSGIMSKB-UHFFFAOYSA-N 427.938 4.954 0 40 IJAB O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCc1ccccc1Cl 15880619 PPYNIXQMURQQOK-UHFFFAOYSA-N 435.336 4.953 0 40 IJAB COc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1 15945244 UOAPLSIBJCUZMP-FPTDNZKUSA-N 448.544 4.955 0 40 IJAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 17097871 DCRDLZCKXXPGAI-AWEZNQCLSA-N 432.387 4.955 0 40 IJAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccncc2)Cc2ccc(C(F)(F)F)cc2)on1 19120606 MKICHUIBWGAGEM-DENIHFKCSA-N 431.458 4.657 0 40 IJAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 19167811 YKEJTBLJQMBMHY-UHFFFAOYSA-N 444.520 4.714 0 40 IJAB CCOc1ccc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC 19533836 ZRDWSWQJNQHSDK-CFLQYTFWSA-N 438.494 4.935 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc3cccnc23)C1 19591591 RQWDIGYPXLTMSL-LJAQVGFWSA-N 449.554 4.723 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 19646894 HFCHZXKEANRNLV-UHFFFAOYSA-N 448.351 4.767 0 40 IJAB Brc1cc(Br)c2c(c1)C=C1CCCCC[C@]1(N1CCOCC1)O2 19831104 FTHMZHFJXZDJCX-SFHVURJKSA-N 443.179 4.980 0 40 IJAB biogenic,in-vitro O=C(NCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20107225 XPIIUWLNQTWMNE-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(F)cc1 20455764 ZDRIKLDERJFVFP-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1C 21935902 LFGNKUYENQRIQX-WOJBJXKFSA-N 434.565 4.760 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1C 22279537 BXAYNKFPCRCRAH-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB CN(Cc1cccs1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 24832711 WSLZEHFKINHZET-UHFFFAOYSA-N 426.972 4.536 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)c3ccccc3SC[C@H]3CCCO3)CC2)cc1 25917476 QMHBSLASZNZXPF-OAQYLSRUSA-N 439.577 4.701 0 40 IJAB CCN(CC)[C@@H](CNC(=O)c1nc(SC)ncc1Cl)c1ccc(C(C)(C)C)cc1 28290520 QHBWDGKYELSYFZ-SFHVURJKSA-N 435.037 4.962 0 40 IJAB O=C(CSc1ncnc2sccc12)N1N=C(c2ccco2)C[C@@H]1c1cccs1 29868826 DVGHZXDHMKCEOO-CQSZACIVSA-N 426.548 4.816 0 40 IJAB CC(=O)N(C)Cc1ccccc1NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 32043594 WLSNGDPYSAZRRC-UHFFFAOYSA-N 440.499 4.999 0 40 IJAB Cc1ccccc1C(=O)NC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)CC1 32305120 SJIDMGUOEXVFRL-KRWDZBQOSA-N 429.564 4.636 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1OC 32895151 RDOUIYUCGVVACT-RDTXWAMCSA-N 434.330 4.597 0 40 IJAB CCOC(=O)c1ccc2[nH]c(CSCC(=O)Nc3cccc(Cl)c3C)cc(=O)c2c1 33064157 PCNVAEOQCITWFU-UHFFFAOYSA-N 444.940 4.539 0 40 IJAB C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)c1cc2ccccc2o1 40144190 QDBHPSBFUDCHGD-AWEZNQCLSA-N 426.519 4.786 0 40 IJAB CC(C)N(C[C@H]1CCCN(Cn2nc(-c3ccccc3)[nH]c2=S)C1)C(=O)OC(C)(C)C 40155463 WFIBUBMOUONKCN-SFHVURJKSA-N 445.633 4.923 0 40 IJAB CCN(c1ccc2sc(C(=O)NCC(C)C)cc2c1)S(=O)(=O)c1ccc(C)cc1 46059037 ZNRHTQZPBCFOAQ-UHFFFAOYSA-N 430.595 4.811 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 57316829 RSXDLQAJEBAXIZ-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)NC[C@@H](c2c(F)cccc2Cl)N(C)C)cc1 58169366 OMDLYRIAJHRZTJ-NRFANRHFSA-N 445.922 4.696 0 40 IJAB O=c1[nH]c(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccco3)c12 58172502 DGFLCDTVBVAUAM-KRWDZBQOSA-N 449.532 4.743 0 40 IJAB Cc1csc([C@](O)(CC(=O)NCc2ccccc2Oc2ccccc2)C(F)(F)F)n1 60215386 CSNDMAFVIHGJKT-HXUWFJFHSA-N 436.455 4.700 0 40 IJAB O=C(NCCNc1ncc(Cl)cc1Cl)c1ccccc1SC[C@@H]1CCCO1 70017406 VAVRWKNRGJDCKT-AWEZNQCLSA-N 426.369 4.501 0 40 IJAB COc1cccc(CN2CCC[C@@H]([C@H](NC(=O)c3ccccc3C)c3ccccn3)C2)c1 72330486 FMJMGKYZQJTKMJ-GJZUVCINSA-N 429.564 4.782 0 40 IJAB Cc1cc(C)n(CCCC(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)n1 72392428 QMCVOTQIEOPTLB-FQEVSTJZSA-N 426.605 4.825 0 40 IJAB CCSc1nc2n(n1)[C@H](c1ccccc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 80324648 GJVPVDKHOVADBX-GOSISDBHSA-N 425.945 4.971 0 40 IJAB O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCOC[C@@H]1C[C@@H](O)c1ccccc1 89826185 QIINJAHMVDTYIO-FUHWJXTLSA-N 426.460 4.655 0 40 IJAB Cc1nnc(SCC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)s1 98086717 DWCICKVFRYFRGX-UHFFFAOYSA-N 445.620 4.874 0 40 IJAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 102642542 QBVYKBZNOALQIC-LDTXMFMOSA-N 435.479 4.884 0 40 IJAB Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2=O)c1 102911188 OAWXNRMQVKMIOI-FQEVSTJZSA-N 436.920 4.577 0 40 IJAB CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O 106758339 NNAFMJOIXJYURW-QNGOZBTKSA-N 438.549 4.677 0 40 IJAB COc1cccc(NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1 113963352 DGLFKUVHCIWCIC-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223175543 SMBZSCPZKHAVBB-IBGZPJMESA-N 448.588 4.633 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 223261837 WSMVVEYOQWQLHJ-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C)c(Cl)c2)cc1 224248827 ANOCRTMCUNXGSF-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 224848562 GQDXYEWRZOVZDL-IBGZPJMESA-N 430.589 4.619 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225540637 SGKPSIVYYGESNM-SANMLTNESA-N 428.576 4.540 0 40 IJAB COc1ccc(-c2n[nH]cc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1OC 225545366 JACAVYORTHFLDH-UHFFFAOYSA-N 432.358 4.710 0 40 IJAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)cc1 225921989 PPZGCEIRDPWGSQ-UHFFFAOYSA-N 443.565 4.658 0 40 IJAB Nc1nnc(CCc2cc(Cl)c(OCc3cccc(F)c3)c(Br)c2)o1 226342465 PYOPTTBOYXCPJD-UHFFFAOYSA-N 426.673 4.571 0 40 IJAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(C(=O)C(C)(C)C)C1 257222408 DTENSUVDTFMKEQ-HHHXNRCGSA-N 436.596 4.769 0 40 IJAB Cc1c(C(=O)N2CCC[C@@]3(CC2)CN(Cc2ccccc2)C(=O)O3)oc2ccc(F)cc12 257264113 LTABBCYPXFMTEQ-RUZDIDTESA-N 436.483 4.898 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CN(Cc3cn(C)nc3C)CCO2)n1 257303067 SFQUIEYDQMTDPY-HSZRJFAPSA-N 444.501 4.615 0 40 IJAB c1cnc(Oc2cccc(CN3CCOC[C@@H](Cc4cncc5ccccc45)C3)c2)nc1 257313073 UQXXRWHOLGVZQG-NRFANRHFSA-N 426.520 4.508 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1 408663131 GLFQNVBOQPZBQB-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB COc1cccc([C@@H]2[C@H](c3ccccc3)CCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c1 544254641 VFFKIZMFDDMXMK-WIOPSUGQSA-N 440.547 4.965 0 40 IJAB O=C1CCCc2cc(C(=O)N3CCSC[C@@H]3c3cccc(C(F)(F)F)c3)ccc2N1 681148523 UYXMHMBNEASUQN-LJQANCHMSA-N 434.483 4.911 0 40 IJAB Cc1cc(SCC(=O)Nc2ccc(F)cc2)nc(SCC(=O)c2ccccc2)n1 872703 MVRVZKCMJHUSMH-UHFFFAOYSA-N 427.526 4.630 0 40 IJAB CCOC(=O)[C@@H](CC)n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O 958882 NBMSYGMSSGZLBU-CQSZACIVSA-N 435.343 4.710 0 40 IJAB Cc1ccc2cc(CN(Cc3cccnc3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 1224170 WWUZGLMJHVRWLX-IBGZPJMESA-N 442.588 4.869 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1ccc(Cl)cc1Cl 2711856 GZANHNCCPFLNFT-UHFFFAOYSA-N 435.785 4.941 0 40 IJAB COc1ccc(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 3300241 NXYQIMIOTDEDBJ-SFHVURJKSA-N 435.476 4.827 0 40 IJAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1ccccc1Br 3588474 QNDJLUIGSJZBAT-UHFFFAOYSA-N 430.371 4.877 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643806 VRTKPDARRZKTMM-SFHVURJKSA-N 433.489 4.526 0 40 IJAB CCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 8596402 SYYCBWXKLQJIIO-UHFFFAOYSA-N 442.556 4.600 0 40 IJAB CCOc1cc(C=O)ccc1OCCCSc1nnc(-c2ccc(OC)cc2)n1CC 8731803 WCZVJAUISQISBV-UHFFFAOYSA-N 441.553 4.746 0 40 IJAB COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1ccccn1 8740436 QEUTXHSKPGWBQK-OFNKIYASSA-N 445.544 4.552 0 40 IJAB biogenic O=C(c1sc2ccccc2c1Cl)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 9159341 BRAZBYFMAULDEO-HNNXBMFYSA-N 437.945 4.523 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 9161166 NOCLBWRGIHNWCM-OAQYLSRUSA-N 432.863 4.908 0 40 IJAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(Cl)c4)s3)CC2=O)cc1 9199467 UPIDOULVCAUJMO-HNNXBMFYSA-N 426.929 4.527 0 40 IJAB COc1ccccc1[C@@H]1c2c(oc3ccc(C)cc3c2=O)C(=O)N1c1nc(C)c(C)s1 9215666 VZMYEQVQGNNWME-HXUWFJFHSA-N 432.501 4.933 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCc2ccccc2C1 9250406 PBUOBZOWZSJFJG-UHFFFAOYSA-N 446.572 4.571 0 40 IJAB COc1ccc(CCNC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 9493274 HLBGBNDXIWFPAI-UHFFFAOYSA-N 435.574 4.818 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccc(Br)cc3)n2)cc1 9585430 ALUWCDOSDNFJEM-UHFFFAOYSA-N 430.327 4.712 0 40 IJAB Cc1oc(-c2ccccc2)nc1C(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 9592337 WVQMYTUTUAWKAC-UHFFFAOYSA-N 430.489 4.911 0 40 IJAB CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(oc3ccccc32)c1=O 9751571 JTFYDRIZOJSJNY-UHFFFAOYSA-N 427.913 4.937 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2ccc3c(c2)OCCO3)c1 9871663 KZNJQUIWJKYZJP-UHFFFAOYSA-N 434.517 4.749 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1[nH]c(C)c(C(C)=O)c1C)CC2 10220029 CJVZOJSVFGTEBU-QHCPKHFHSA-N 438.549 4.701 0 40 IJAB CCCCc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(CCCC)C3)cc2)cc1 10461808 IHHRRHWBNDDWPR-NRFANRHFSA-N 435.568 4.869 0 40 IJAB COc1cc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc(OC)c1OC 11168089 HZTMBXNROWVECW-UHFFFAOYSA-N 446.297 4.665 0 40 IJAB COC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1c(OCc2ccccc2)ccc2ccccc12 11852508 PELNZENECXEVKP-HSZRJFAPSA-N 432.545 4.727 0 40 IJAB COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 12273718 LUAVTRBXZMSOJP-LVXARBLLSA-N 446.503 4.963 0 40 IJAB COc1ccc(NC(=O)Cc2csc(SCC(=O)c3ccccc3)n2)cc1Cl 12444172 DPUQYJSKXASHKU-UHFFFAOYSA-N 432.954 4.961 0 40 IJAB CC[C@@H](NC(=O)Cn1c(S)nnc1-c1ccc(C)cc1)c1ccc(Br)cc1 12794157 UXABDIPCXIUVRG-QGZVFWFLSA-N 445.386 4.572 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)c(C)c1 12869026 DXYWTJVPEJWTGQ-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB COc1ccc2c(COC(=O)c3ccccc3OCCOc3ccccc3)cc(=O)oc2c1 13145453 BIVFEGSMQGSFPE-UHFFFAOYSA-N 446.455 4.616 0 40 IJAB CCCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccncc1 13693408 FESKZVZDCVUZEY-UHFFFAOYSA-N 425.554 4.694 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cccc(Cl)c2C)cc1 13899092 IOPIQQVKFAYSBB-UHFFFAOYSA-N 449.016 4.991 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)C(C)C 14158521 IWKXUEMFIVADLP-UHFFFAOYSA-N 442.865 4.922 0 40 IJAB COc1ccc([C@@H]2CCCN2Cn2nc(-c3ccc(F)cc3)n(C)c2=S)c(OC)c1 14188768 WUCVBMUWSMHSPX-IBGZPJMESA-N 428.533 4.569 0 40 IJAB Cc1ccc(N2C(=N)S/C(=C/c3cc4c(cc3Br)OCO4)C2=O)cc1C 16312201 LMXZHBHMODHAJK-ZTZVFOACSA-N 431.311 4.850 0 40 IJAB O=C(CCOc1cccc(F)c1)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1 19376438 YQSXVWIOFQPQDU-FQEVSTJZSA-N 432.455 4.557 0 40 IJAB Cc1c(C(=O)N2CCC(c3cc(C(=O)N4CCCC[C@H]4C)on3)CC2)oc2ccccc12 19566051 ZXVSWWMGMRKOLB-MRXNPFEDSA-N 435.524 4.764 0 40 IJAB Cc1[nH]c2ccc(F)cc2c1[C@H](O)CN1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 19581415 MQFGQROXBBIDHV-LEWJYISDSA-N 444.934 4.653 0 40 IJAB C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCC(CCc2ccc(OCC)cc2)CC1 21470226 LWKDLKNOGFZZAM-HXUWFJFHSA-N 432.564 4.772 0 40 IJAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1N1CCCCS1(=O)=O 21756413 MSBQGRGRAHXPDV-UHFFFAOYSA-N 446.878 4.850 0 40 IJAB Cc1c(NC(=O)Cc2c[nH]c3ccccc23)cccc1C(=O)N1CCc2sccc2C1 26045002 SOCAGLCWLBLZNP-UHFFFAOYSA-N 429.545 4.918 0 40 IJAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccccc1 30755304 DWAUYYLWWJLXRH-DEOSSOPVSA-N 436.577 4.842 0 40 IJAB Cc1ccc(-c2nc(NC(=O)COc3ccccc3)sc2NC(=O)c2ccco2)cc1 32624624 RPJVJEMLONPHNY-UHFFFAOYSA-N 433.489 4.981 0 40 IJAB COc1ccc(-c2csc(NC(=O)CSc3nc4cc(C)ccc4[nH]3)n2)c(OC)c1 32797516 HEWMYGZIMUUSEV-UHFFFAOYSA-N 440.550 4.743 0 40 IJAB COc1ccc(Oc2ncccc2NC(=O)c2cc(OC)ccc2Br)cc1 32915373 IGNBCODHJOHSDP-UHFFFAOYSA-N 429.270 4.906 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)CN[C@@H](c2ccc3c(c2)CCC3)c2cccs2)c1 57327427 FUNYTJKXJQXORJ-DEOSSOPVSA-N 434.561 4.650 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 57489022 QHLUBQPHRVUGGJ-UHFFFAOYSA-N 435.640 4.503 0 40 IJAB CCOc1cc2c(c3[nH]c(C(=O)N[C@@H](C)c4ccc(NC(=O)C5CC5)cc4)cc13)O[C@H](C)C2 58161590 LPPPDFHVKCVKES-CABCVRRESA-N 447.535 4.730 0 40 IJAB Cc1ccccc1NC1CCN(S(=O)(=O)c2csc(-c3ccc(F)cc3)n2)CC1 58377805 BJXHJKZEZBQVLY-UHFFFAOYSA-N 431.558 4.523 0 40 IJAB C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 67194173 SKDZFCWTLYTADS-ZDUSSCGKSA-N 429.845 4.647 0 40 IJAB CCCCOc1ccc(-c2cc3c4nn(Cc5ccc(C)c(C)c5)c(=O)n4ccn3n2)cc1 67260502 MKBHQQFEFLBNBB-UHFFFAOYSA-N 441.535 4.655 0 40 IJAB Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(C(F)(F)F)cc2)c(C)n1-c1nccs1 89580154 MAEZRAUDNWTSDX-WMZOPIPTSA-N 435.471 4.518 0 40 IJAB CN(C)c1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)cc1 97104955 ZCYBRXADZIRPAU-QHCPKHFHSA-N 439.968 4.946 0 40 IJAB COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 100891987 BDLOFNBNMNAGLG-ZRBLBEILSA-N 448.906 4.708 0 40 IJAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1OC 102669739 JEJYFVLRXKTNRC-UUOWRZLLSA-N 430.508 4.977 0 40 IJAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 103458018 LQKZKLFCIIATAJ-NOGCDZMRSA-N 448.950 4.597 0 40 IJAB CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1 216834034 PEAQYHKTFDPCPY-UHFFFAOYSA-N 444.240 4.585 0 40 IJAB COc1cc(CNC(=O)COc2ccc(Cl)cc2Br)ccc1OC(C)C 218854699 ZHLOEXHFCLOJIK-UHFFFAOYSA-N 442.737 4.594 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 222642827 OTJDBLVBKNTULJ-QHCPKHFHSA-N 436.527 4.690 0 40 IJAB COc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223061201 PXRUFPMHKXAIJG-INIZCTEOSA-N 449.016 4.773 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 223270100 GURBFFVLPXKILC-NRFANRHFSA-N 430.976 4.749 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223287519 NLZCSNGGIMALJO-FCHUYYIVSA-N 441.000 4.838 0 40 IJAB O=C(NCCCc1ccccc1Cl)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223926903 ZSZMEQVQXXJENC-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 224227931 XJIBZKJZBKEQJL-MRXNPFEDSA-N 428.941 4.656 0 40 IJAB CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 224363826 USUPIZRQYYVSOZ-KRWDZBQOSA-N 426.513 4.532 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(Br)cs1 224591474 SREDUBYVINPCKV-DLBZAZTESA-N 432.368 4.788 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225119685 HNGKHKNJAMDHQE-VQTJNVASSA-N 445.003 4.976 0 40 IJAB COc1ccc2cc(S(=O)(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)ccc2c1 225180661 FIWBGGIZHPSJOS-UHFFFAOYSA-N 428.535 4.607 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C 225188581 OMBXROCGKVLYLE-QHCPKHFHSA-N 440.559 4.769 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 225363508 YIIUJSKYCDPVJR-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(OC(C)C)c(OC)c2)cc1Cl 225531979 YNBNWXDMHXVBDL-UHFFFAOYSA-N 436.961 4.799 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 225571200 ZHVIJJJZEYMQCA-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CCOc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 225872242 GVGRNQBUHLFMAI-MOHJPFBDSA-N 448.588 4.975 0 40 IJAB COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225906694 CMSKWNIVUVEOKH-MRXNPFEDSA-N 437.367 4.539 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCC3)n2)C1 226006288 LWEXHHHZWANHIA-QZTJIDSGSA-N 430.666 4.568 0 40 IJAB COc1ccccc1C(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O 257265019 LWYPPSMDWMDXTF-MHLZDKADSA-N 446.591 4.701 0 40 IJAB COc1ccccc1CN(C(=O)COc1cc(C)ccc1C(=O)O)[C@@H](C)c1ccccc1 257300000 RSMVLOACJRFDGZ-IBGZPJMESA-N 433.504 4.871 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)n1 257313512 USWWNVSMBFQQCU-SFHVURJKSA-N 432.446 4.601 0 40 IJAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5cc(F)ccc5[nH]4)C3)o2)cc1 257333253 YAVMDAQZIIQDRW-QGZVFWFLSA-N 433.483 4.914 0 40 IJAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)c1C 408669662 XZLKQHNJZHOQEQ-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 408694406 FVHLXRLVYKKEAV-XMMPIXPASA-N 432.539 4.917 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2C)c(C)c1 409409988 SIMZZEMTYDHNBP-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409411789 LHWLHXFOMWQWAM-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB Cc1nc([C@@H](NC(=O)COc2ccc(Cl)c3cccnc23)c2ccc(Cl)cc2)no1 537791086 WDRVUXKWMCEDLQ-IBGZPJMESA-N 443.290 4.518 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1F 1365887 LNZRTAVZQBRZEQ-QGZVFWFLSA-N 428.451 4.973 0 40 IJAB C[C@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 2439618 MPSWTRHJCGBBMX-CQSZACIVSA-N 434.546 4.670 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)N(CCc2ccccc2)Cc2ccccc2)c1C 2644331 VDMAUFSJPZHLMN-NRFANRHFSA-N 446.547 4.651 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 3267502 PBOUBWLPIMYSMR-INIZCTEOSA-N 428.444 4.881 0 40 IJAB CC(C)(C)c1ccc(C[S@@](=O)[C@@H]2CCCC[C@@H]2OC(=O)CCN2CCCCC2)cc1 4481290 HEIYOAVDCMETIF-BURCIIJTSA-N 433.658 4.963 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3[C@H]3CC=NN23)cc1 8680900 LIUBRVKLSBHUPW-HXUWFJFHSA-N 436.537 4.749 0 40 IJAB aggregator COc1cc2c(cc1OC)CN1C(=S)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]1C2 8770497 IKFDDTANIGXLPE-NRFANRHFSA-N 445.544 4.506 0 40 IJAB CCn1c(CSc2c(Cl)cccc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 9467452 ONISKWUDJRBGLC-UHFFFAOYSA-N 444.409 4.906 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1 9669612 OJVXKBGTFDRXRG-QGZVFWFLSA-N 426.563 4.913 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9824413 ZTAIOJGARIIMAO-INIZCTEOSA-N 439.566 4.615 0 40 IJAB O=C(CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12)Nc1cccc(Cl)c1 9829047 JWPQLNQEQJPAPV-UHFFFAOYSA-N 430.320 4.829 0 40 IJAB Cc1ccc(C(=O)NCCCc2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 10110293 VGHFNJZEHQZRTJ-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB CCOCCCNc1nnc(SCC(=O)c2ccc3c(c2)-c2ccccc2C3)s1 10978629 YULBMTQIFYGRAI-UHFFFAOYSA-N 425.579 4.923 0 40 IJAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)CCC2CCCCC2)[nH]c(=O)c1C 11854876 CFCVSHBIMKNNHY-UHFFFAOYSA-N 425.558 4.600 0 40 IJAB O=c1cc(-c2ccccc2)nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)[nH]1 12415029 LHEQNMZRONDORT-UHFFFAOYSA-N 430.411 4.798 0 40 IJAB aggregator O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12532785 RJAIQSFTTQGSFJ-UHFFFAOYSA-N 437.989 4.640 0 40 IJAB COc1cccc(C(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4ccccc4n23)c1 13084111 ZGOZVODAYVRRGU-UHFFFAOYSA-N 446.507 4.855 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1 13149430 WHROASGLLNGDDW-UHFFFAOYSA-N 439.414 4.623 0 40 IJAB Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1NS(=O)(=O)c1ccccc1 13682931 QMQCJIHQCWVLQX-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB Nc1c(Cl)cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1Cl 14135939 DOEDEJJCGYRDAO-LJQANCHMSA-N 428.319 4.555 0 40 IJAB O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccccc1I 14627038 FSBSCHWONBKXNR-UHFFFAOYSA-N 432.286 4.766 0 40 IJAB O=C(Nc1nnc(SCc2cc(=O)c3cccc(Cl)c3[nH]2)s1)c1cccs1 15787073 DVSMNMMGEUQVKD-UHFFFAOYSA-N 434.955 4.639 0 40 IJAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2Cl)cc1 15881878 CVCHLTMOXUDZHT-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB C[C@H](NC(=O)NC[C@@H]1CCC[C@@H](CNC(=O)N[C@@H](C)c2ccccc2)C1)c1ccccc1 16576905 MDQJUZJFDBZZOO-FNAHDJPLSA-N 436.600 4.914 0 40 IJAB Cc1cc(NC(=O)c2ccccc2Br)c(C)cc1I 17096736 YJSXCCSBRVLGLX-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@H]2CC23CCC3)C1 19526159 ICQCHSFTUWVJJB-YWEHKCAJSA-N 445.607 4.568 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(F)c2)nc(C2CC2)n1 19592117 LKLBCQNVOGWEBG-OAQYLSRUSA-N 429.499 4.730 0 40 IJAB COc1ccc(Cc2ccc([C@H]3CN(Cc4ccnc5ccccc45)CCO3)nc2)cc1 19692398 SRVKXKFSZQNDDU-HHHXNRCGSA-N 425.532 4.803 0 40 IJAB CC(C)Nc1n[nH]c2nc(C3CCN(C(=O)C[C@@H]4C=CCC4)CC3)cc(C(F)(F)F)c12 19744666 GQEREWTUYDKHEK-CQSZACIVSA-N 435.494 4.859 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)o2)c1 19929028 PQRDJYHLWOKQJC-UHFFFAOYSA-N 430.873 4.750 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)c(C)c4)cc3n2)cc1 27527399 SSSNALUHFJISBQ-UHFFFAOYSA-N 436.899 4.799 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 30868590 GPQHIXOHRCGBRW-JOCHJYFZSA-N 447.000 4.712 0 40 IJAB CCn1c(COc2cc(C)ccc2C)nnc1SCc1cc(=O)c2cc(C)ccc2[nH]1 33064348 APQALEBEQLIDRZ-UHFFFAOYSA-N 434.565 4.936 0 40 IJAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S 35039917 KUVMIIKIGAZPHR-ZCQLHAAUSA-N 446.506 4.699 0 40 IJAB O=C(Cn1nc(C(F)F)c2c1CCC2)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 36613861 NYOPMSMLOWTMMX-UHFFFAOYSA-N 432.540 4.872 0 40 IJAB O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(C/C=C/c2ccccc2)CC1 36636273 VIYDVTVIZPPFDB-QPJJXVBHSA-N 443.330 4.571 0 40 IJAB COc1ccc(-c2cc(NC(=O)COc3cccc(C)c3C)n(-c3ccccn3)n2)cc1 41157000 SWTHKPVVSFPZSY-UHFFFAOYSA-N 428.492 4.577 0 40 IJAB CCN(CC)[C@@H](CNC(=O)Nc1ccccc1N1C[C@H](C)O[C@H](C)C1)c1ccsc1 48236628 SVUCECOKXTYINC-SVMVAKDDSA-N 430.618 4.566 0 40 IJAB CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccc(F)c(Cl)c1 49007781 ONCIUOGHOIBGIZ-UHFFFAOYSA-N 432.908 4.522 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN1CCC(c2nc(-c3ccc(C)cc3)no2)CC1 49403313 VKTBFJZGELOORC-UHFFFAOYSA-N 440.931 4.525 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@@H]1CCCN1CC1CCCCC1 72273504 PZBQFPALUWTKII-NRFANRHFSA-N 429.008 4.668 0 40 IJAB O=C(Cc1coc(-c2cccs2)n1)NC1(c2noc([C@@H]3CCCO3)n2)CCCCCC1 89800064 LAQIWPHUGGNRJN-INIZCTEOSA-N 442.541 4.546 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)C2(Br)CCN(C(=O)OC(C)(C)C)CC2)cc1 95469459 DMPWKRGPMPVGLI-OAHLLOKOSA-N 439.394 4.591 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2c(F)cccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 96029102 VSKNZCGVDSEOBY-QHCPKHFHSA-N 444.462 4.841 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1)S(C)(=O)=O 113966338 OTWFUACDOYRAFC-UHFFFAOYSA-N 430.614 4.680 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1 216585088 BLBRXZKSMKNORF-OIBXWCBGSA-N 429.520 4.660 0 40 IJAB CN(c1ccc(C(=O)NCCCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1cccs1 218797930 CEYMBXVVWHWZIY-UHFFFAOYSA-N 448.997 4.589 0 40 IJAB C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCCC2 222942439 WLGQGGXLEISYRE-GOSISDBHSA-N 434.561 4.857 0 40 IJAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223119334 FFNZSOVBIJDQSN-RUZDIDTESA-N 434.967 4.925 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 223175932 SZSBEUYLWQZARC-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223236300 JQHPREGLWGZCLN-FQEVSTJZSA-N 436.980 4.905 0 40 IJAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353097 GESUNPYTFMHSTE-HHHXNRCGSA-N 438.527 4.909 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)(C)C)cc1 223666582 YOKIJVOOZLPFCO-XMMPIXPASA-N 438.612 4.912 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 224369757 KICDGLFFDAHJKK-SANMLTNESA-N 446.566 4.843 0 40 IJAB O=C(O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1ccc(F)cc1 224917060 FECSTALLBZIOCD-UHFFFAOYSA-N 443.540 4.573 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225232059 JREBJNPVJDMPDD-ROUUACIJSA-N 448.966 4.970 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 245239652 LLGMNZJAUKGBDU-PBWTXFEYSA-N 439.533 4.670 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(=O)NC(C)C)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 257260183 LBQWZXAUCXQDJO-SQJMNOBHSA-N 432.608 4.994 0 40 IJAB CCn1c(CN2CCO[C@@H](c3cc(Nc4ncc(C)s4)cc(C)n3)C2)nc2ccccc21 257303592 SHWLGGLBEPZMJD-JOCHJYFZSA-N 448.596 4.842 0 40 IJAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408597235 UHTIXPFWQIHFHO-UHFFFAOYSA-N 449.882 4.937 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4cccs4)CC3=O)cc2)cc1C 408639499 XYFRQTSCUAEGCP-GOSISDBHSA-N 449.528 4.936 0 40 IJAB CCc1cccc(CC)c1N1C[C@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)CC1=O 408656879 SXPNTLVBWRRYTG-DNVCBOLYSA-N 427.928 4.632 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 409003191 FFRRGYQOHQVGFK-UHFFFAOYSA-N 434.989 4.919 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1cccc(C)c1 409139463 AXLPHSBOFPVXFB-KGENOOAVSA-N 427.522 4.655 0 40 IJAB CC[C@@H](c1ccncc1)N(C)C(=O)[C@H]1CC[C@H](C(=O)N(C)[C@H](CC)c2ccncc2)CC1 540869903 WCPRMSUOOLXJJM-DJEOUUAESA-N 436.600 4.802 0 40 IJAB CC[C@@H]1Oc2cc([C@H](C)NC(=O)N3CCC[C@H](c4nc5ccccc5o4)C3)ccc2NC1=O 608741911 ZHKIYWCVLJRJPP-KNBMTAEXSA-N 448.523 4.588 0 40 IJAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1cccnc1 848963 MTYPSSOZMVPUII-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c1C 920053 DPTGMMQQHLFXTQ-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)C(Cl)=C(Oc3ccc(C(C)(C)C)cc3)C2=O)cc1 950284 VVRIHVNTYXUXMU-UHFFFAOYSA-N 427.884 4.563 0 40 IJAB Cc1ccc(C)c(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)c1 959899 WZAWVUPBELTHEW-UHFFFAOYSA-N 444.560 4.695 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1 976143 MWKVFJKPPQKJIG-UHFFFAOYSA-N 442.544 4.792 0 40 IJAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 976250 UELTZEPCXQTCIN-UHFFFAOYSA-N 449.502 4.968 0 40 IJAB COc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CSC(C)(C)C4)cc1 1812715 JLGXNCAPUZRTAC-UHFFFAOYSA-N 446.623 4.581 0 40 IJAB COc1ccc(OC)c(-c2nc(C(=O)NCCCOC(C)C)cc3c2[nH]c2ccccc23)c1 2138140 GWGVRSGTEMJMNU-UHFFFAOYSA-N 447.535 4.945 0 40 IJAB biogenic O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl 2253420 AXALRVBOVHACMT-UHFFFAOYSA-N 431.769 4.643 0 40 IJAB COc1ccc(-c2csc(NC(=O)CCCOc3ccc(C(C)=O)cc3)n2)cc1OC 2664230 KCZSUWXLMOXAJI-UHFFFAOYSA-N 440.521 4.828 0 40 IJAB CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(Cl)c1 2796977 KDYJIFCZGHDEFJ-UHFFFAOYSA-N 443.902 4.973 0 40 IJAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 3534198 KZZBOCNVSRZSFY-VGOFRKELSA-N 432.593 4.878 0 40 IJAB Cc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 8385064 IKFCCMDHLJSRIP-SFHVURJKSA-N 431.941 4.533 0 40 IJAB O=c1/c(=C\c2ccc(F)cc2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 8637000 POAXYJYOLQMNQN-XOYGFPHKSA-N 444.556 4.519 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 8810657 PHBGKLXVHFFBHA-UHFFFAOYSA-N 430.476 4.889 0 40 IJAB Cc1ccccc1N1CC(=O)N(c2ccc(Br)cc2)[C@@H](c2cccs2)C1=O 9130094 RTOCZVIPEFBLCD-FQEVSTJZSA-N 441.350 4.940 0 40 IJAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)c1 9161446 PCUAMCCSYLVCDM-OAQYLSRUSA-N 448.862 4.608 0 40 IJAB CCN1CCN(c2nc(SC)nc3c2sc2nc(CC(C)C)c4c(c23)CCC4)CC1 9210529 CGKJIMNBQMJNSP-UHFFFAOYSA-N 441.670 4.791 0 40 IJAB Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9292012 VOJIKKIHFNFQCI-DHIUTWEWSA-N 427.895 4.848 0 40 IJAB O=C(CCCSc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1 9389661 NNHXPWGQGGRVCJ-UHFFFAOYSA-N 425.623 4.949 0 40 IJAB O=C(c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCCC[C@H]1c1cccnc1 9411081 IRPULAJQASJBJI-JENIJYKNSA-N 445.445 4.899 0 40 IJAB O=C(CSc1nnc2ccc(-c3ccccc3)nn12)Nc1ccc(C(F)(F)F)cc1 9829036 IMNBSHBPATXALR-UHFFFAOYSA-N 429.427 4.541 0 40 IJAB COc1ccc2c(CC(=O)OCC(=O)Nc3c(Cl)cccc3C(F)(F)F)coc2c1 9983027 OCXQNLGGNKWLSI-UHFFFAOYSA-N 441.789 4.838 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 10224899 XYPVZJGGCJXXJL-IBGZPJMESA-N 443.547 4.737 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325315 LMSFDDPTVOIFBR-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB CCCCc1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(C)cc2)cc1 11758572 HUIOFFOSEBYUBE-UHFFFAOYSA-N 432.553 4.592 0 40 IJAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2cc(-c3ccccc3F)no2)C1 12238668 QFMHEBUCODFJHG-OAQYLSRUSA-N 443.482 4.776 0 40 IJAB CCCCOc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 12410734 TUGIBKWHFCHJHB-UHFFFAOYSA-N 430.548 4.582 0 40 IJAB COc1ccc(-c2nc(CN(Cc3ccccc3)S(=O)(=O)c3cccs3)co2)cc1 12758393 KPBVHGHFMXFRTP-UHFFFAOYSA-N 440.546 4.803 0 40 IJAB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1 12844387 QBGTZVJDNASKPO-UHFFFAOYSA-N 433.455 4.823 0 40 IJAB O=C1C[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CN1Cc1ccccc1Cl 12891403 LQYLNXBVOGEKBR-QFBILLFUSA-N 439.968 4.662 0 40 IJAB O=C(Nc1ccnn1Cc1ccccc1Br)c1cc(F)c(F)cc1Cl 12922562 GJEVWVKMRDQAPL-UHFFFAOYSA-N 426.648 4.878 0 40 IJAB COCCCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nc2cc(Cl)ccc2c1=O 12977060 KSWIXLXSQNDORO-GFCCVEGCSA-N 436.965 4.620 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(C)cc1F)CC2 12978584 CTBACGOYAGUMSP-SANMLTNESA-N 434.511 4.738 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(C)=O)c3)C2)c2ccccc12 12994817 KCADLCAEQYVCPA-LJQANCHMSA-N 430.504 4.542 0 40 IJAB CCOC(=O)[C@H](Sc1nnc([C@H](CC)N(C)C)n1Cc1ccccc1)c1ccccc1 13102247 BCAOUZJSSSBWNY-LEWJYISDSA-N 438.597 4.736 0 40 IJAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccccc1 13164115 WALCVDGMQAOPHD-UHFFFAOYSA-N 440.499 4.796 0 40 IJAB O=c1[nH]c2cc3c(cc2cc1CNc1ccc(CCc2nc4ccccc4[nH]2)cc1)OCO3 13561303 RAIJLQBLWKXCPA-UHFFFAOYSA-N 438.487 4.530 0 40 IJAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc(Cl)ccc1Cl 14291336 JZVRKAZLEMVLCX-UHFFFAOYSA-N 434.308 4.729 0 40 IJAB CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 15306098 KXWGUYGKIWSLMT-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB C[C@H]1CN([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1 16689778 HVIZJPUXJDKRCE-AHIWAGSCSA-N 444.944 4.608 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)cc1 17112944 JQCSIALTMANMKP-UHFFFAOYSA-N 435.615 4.646 0 40 IJAB CCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(OCC)nn3)c2)cc1 17271048 JKBPOUORQFAJLU-UHFFFAOYSA-N 427.526 4.522 0 40 IJAB CCc1cc(C(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c34)CC2)no1 19522591 LVCOLSSZFPPKND-UHFFFAOYSA-N 436.434 4.935 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccc2)C1 19529036 FWRDVXUGHVGPAT-HHHXNRCGSA-N 430.523 4.704 0 40 IJAB Cc1noc2nc(C3CCN(C(=O)c4cc(C(C)(C)C)n[nH]4)CC3)cc(C(F)(F)F)c12 19564849 AZSPBMVFHGBMNN-UHFFFAOYSA-N 435.450 4.590 0 40 IJAB CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCCN2Cc2cccc(-c3cccc(F)c3)c2)n1 19760546 ACHHUVGMZLVWCL-DEOSSOPVSA-N 447.558 4.640 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CN(C)Cc3c(C)nn(-c4ccccc4)c3C)on2)cc1 20813291 BVGKVNKZGHZPOU-UHFFFAOYSA-N 429.524 4.523 0 40 IJAB CCCCc1ccc(-c2csc(NC(=O)COCc3nc4ccccc4c(=O)[nH]3)n2)cc1 24754022 RBZAZEIKAXNZQO-UHFFFAOYSA-N 448.548 4.545 0 40 IJAB CCc1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 26118203 HSNQCRZBANIDEL-UHFFFAOYSA-N 432.611 4.644 0 40 IJAB CCCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21 32092450 GOOIUAYJILXKIO-QHCPKHFHSA-N 429.505 4.516 0 40 IJAB COc1cccc([C@@H](CNC(=O)c2cccnc2Sc2ccccc2)N2CCCC2)c1 32988487 GZRBZHQYBQABHW-HSZRJFAPSA-N 433.577 4.808 0 40 IJAB Cc1ccc(NC(=O)Nc2cccc(C)c2C)cc1OCc1cc(=O)n2ccccc2n1 33067809 IYEUZVMEKAIEEH-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB C[C@@H](NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)c1ccc(-n2cncn2)cc1 57746167 VZIWZIFXMQZSJT-ALYHBSEJSA-N 426.564 4.983 0 40 IJAB COc1ccc(-c2noc(C[S@](=O)Cc3ccc(Cl)cc3Cl)n2)c(OC)c1 58169296 UHHKHURDWKHNLT-MHZLTWQESA-N 427.309 4.510 0 40 IJAB Cc1cccc([C@@H](CNC(=O)C[C@H](C)c2ccc(C(F)(F)F)cc2)N2CCOCC2)c1 60034524 XBMAACXOPYQBFL-PGRDOPGGSA-N 434.502 4.697 0 40 IJAB O=C(CNC(=O)CC1CCCCC1)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 60318451 NKBHBULZCQHNTK-UHFFFAOYSA-N 447.623 4.652 0 40 IJAB COC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(CSc2ccccc2)cc(=O)c1O 95473943 BKJIUWRFJZCQAD-FQEVSTJZSA-N 447.512 4.881 0 40 IJAB CC(C)CNC(=O)C[C@@H]1CC2(CCN(C(=O)NC3CCCCC3)CC2)Oc2ccccc21 96243367 BDHGBJZUWPDNPR-HXUWFJFHSA-N 441.616 4.592 0 40 IJAB Cc1ccc(-c2nnc(NCc3cc(Br)ccc3OCC(C)(C)O)o2)s1 97143593 PTCNAEFERVKFJN-UHFFFAOYSA-N 438.347 4.631 0 40 IJAB Cn1c(=O)c(C(=O)C[C@@H](Nc2cccnc2)c2ccc(Cl)cc2)c(O)c2ccccc21 104827506 CACGRKJWDDPFHD-LJQANCHMSA-N 433.895 4.719 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 108132543 NEHZZVIHFBWVHV-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccccc1C1=NN(C(C)=O)[C@H]([C@H]2CC(c3ccsc3)=NN2c2ccccc2)C1 206590230 FLPXCPXXLGASFV-BJKOFHAPSA-N 444.560 4.765 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 220431420 IIVSDJJCQJATTH-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CCOc1ccc(N(CCCC(=O)N[C@@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 222623696 VTHDYSFOXLNYEG-QHCPKHFHSA-N 446.613 4.516 0 40 IJAB C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S1 222634649 DPFXSHHMGHNFRH-GMWOSMDTSA-N 445.544 4.948 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 222685124 YOHFPAVHSNUTLD-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C 222703761 NUOXAUJDNCSGFE-SFHVURJKSA-N 430.589 4.699 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222749728 SVEMRSIQFDPZPK-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 223015846 JASGDIGLFZBOGO-ZIAGYGMSSA-N 443.396 4.588 0 40 IJAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(Cc2c(F)cccc2Cl)CC1 223026177 IUQWHLCANFZKNZ-UHFFFAOYSA-N 430.936 4.848 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 223470778 DESKSUWEYIADCC-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223748260 RKPLBWHAOQRQJZ-SFHVURJKSA-N 428.573 4.535 0 40 IJAB O=C(NCc1ccc(Cl)cc1Cl)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223917548 QRPWCDIJUXFUCD-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)cc1 223992072 XBKCOQFJYWLLMW-MRXNPFEDSA-N 426.563 4.700 0 40 IJAB CCN(c1ccc(C(=O)NCCCc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224362037 HTDQCCDMYLAKHT-UHFFFAOYSA-N 436.577 4.573 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 224674250 FKCLKLKYBYKGSX-GOSISDBHSA-N 428.573 4.784 0 40 IJAB CCc1cccc(C)c1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1 224719456 SGDCSULLIFHNTB-HKWRFOASSA-N 434.492 4.577 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccccc2C)c1 225372159 VIEMSWASGMTEBK-UQRWVXEISA-N 434.561 4.720 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 225417362 CDESZTKQNBPQNG-UXHICEINSA-N 440.584 4.529 0 40 IJAB CC[C@@H](NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccc(OC)c(OC)c1 225720973 FAKDECAKNMIZNL-GOSISDBHSA-N 427.570 4.577 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 225750408 MTZBELCWHPHQFO-AVRDEDQJSA-N 428.598 4.509 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@@H]2CC=CCC2)CC1 257230846 GEDXYUXKVQLSAB-JOCHJYFZSA-N 445.607 4.781 0 40 IJAB Cc1cccn2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccccc5Cl)o4)C3)nc12 257247272 IYGDUHOFTXKRQO-GOSISDBHSA-N 434.927 4.895 0 40 IJAB Cc1nc(Nc2cccc(C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)sc1C 257262386 LLEOJJMRGXEVHM-UHFFFAOYSA-N 446.573 4.606 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1nc([C@@H]2CCCN2Cc2ccccn2)n2ccccc12 306143784 YMBMOBFAUSWQKQ-DEOSSOPVSA-N 439.563 4.729 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccccc2)cc1 408615182 MXXNMNKUTCSGHV-UHFFFAOYSA-N 444.597 4.510 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1 408663140 GNXACOYLIOIMKH-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Br)cc3)C(=O)[C@@H]2C1 408684839 PMTIFOBWAMOJIY-SJLPKXTDSA-N 439.309 4.547 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)[C@@]4(C)C[C@H]5C=C[C@H]4C5)cc3)o2)cc1 408710467 KHZDOFAFDJFHDP-LCAJTWGOSA-N 444.491 4.538 0 40 IJAB COc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 408880108 DFQLHHATXJXPFT-NDENLUEZSA-N 436.464 4.663 0 40 IJAB CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCCN2C[C@H](C)O[C@@H](C)C2)c(C(C)C)c1 1653502152 IYDUTRGXKBAYRP-PMACEKPBSA-N 438.678 4.834 0 40 IJAB CC(=O)C[C@@H]1OCc2cc(O)c3c(c21)O[C@]1(C3)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C 1772591764 ONDQSZKGEZTPGB-QRGPRUQZSA-N 428.569 4.850 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 1903846431 QOLRLLFJMZLYQJ-NWCVWZLPSA-N 430.629 4.973 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@@H]3C(F)(F)F)cc1 674605 PKEYIUNAESIYSU-RBUKOAKNSA-N 448.420 4.621 0 40 IJAB CC(C)CNC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 999608 AKMGOLQNAPHUMG-LSDHHAIUSA-N 445.283 4.692 0 40 IJAB Cc1ccc(CN(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 1378438 SBLGPVWHKXFIAJ-QHCPKHFHSA-N 448.592 4.679 0 40 IJAB O=C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccccc1 1392202 TXVRZYIQDYHOGF-UHFFFAOYSA-N 425.815 4.818 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@H]1c1n[nH]c(=S)n1-c1ccccc1 1431713 DMKWIERUDAALAN-FQEVSTJZSA-N 436.562 4.609 0 40 IJAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 2211036 FSOYJUPGHCQZFC-UHFFFAOYSA-N 431.561 4.926 0 40 IJAB COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=O)c1ccccc1)CC2 2980186 SIJCUJYJFMKWNG-NRFANRHFSA-N 433.504 4.531 0 40 IJAB C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(Oc2ccccc2)cc1 3272145 IIJZMFQEPVMKIS-MRXNPFEDSA-N 431.521 4.789 0 40 IJAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl 3281361 OSPIDPFZYXYNBW-VQIMIIECSA-N 434.392 4.624 0 40 IJAB COc1ccc(C(C)=O)cc1COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 3489260 HGBFADDTCWMZIN-UHFFFAOYSA-N 427.460 4.503 0 40 IJAB COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1 3491556 VKFIIYKFULYWRG-KRWDZBQOSA-N 445.548 4.766 0 40 IJAB CCc1ccc([C@H]2CN3C(=O)CN([C@@H](C)CC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 4084141 CYCISJJEWYAGFQ-XADOIVSYSA-N 429.564 4.560 0 40 IJAB biogenic COc1ccc(-c2nc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)sc2C)cc1 8751544 YRXOWAASYIGNRZ-UHFFFAOYSA-N 441.578 4.680 0 40 IJAB Cc1cc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)c(C)n1Cc1ccco1 9120320 UCKRSFPUNWUHCO-SOFGYWHQSA-N 432.270 4.541 0 40 IJAB Cc1cccc(C(=O)N[C@@H](OC[C@@H]2CCCN3CCCC[C@H]23)C(Cl)(Cl)Cl)c1 9170141 CLNSIKDNQYFEGP-SCTDSRPQSA-N 433.807 4.702 0 40 IJAB biogenic Cc1ccc(NC(=O)c2sc3nc(CN4CCc5ccccc54)[nH]c(=O)c3c2C)c(C)c1 9220773 LLDURIGIMVJKHF-UHFFFAOYSA-N 444.560 4.725 0 40 IJAB CC[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 9258978 KHLSZAZZBCYBCW-SJPXOZHESA-N 440.521 4.548 0 40 IJAB COc1ccc([C@@H]2c3c(n[nH]c3-c3ccc(F)cc3)C(=O)N2c2ccccc2)c(OC)c1 9380427 FPZZNWRGTJCUFP-XMMPIXPASA-N 429.451 4.983 0 40 IJAB COc1ccccc1[C@H]1c2ccc3ccccc3c2Oc2ncn(CCCN(C)C)c(=N)c21 9429729 OKDBXSITQRZRNQ-QHCPKHFHSA-N 440.547 4.762 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1nc2ccccc2s1 9669611 OJVXKBGTFDRXRG-KRWDZBQOSA-N 426.563 4.913 0 40 IJAB Cc1oc2cc(OCC(=O)Nc3ccc4c(c3)OCO4)ccc2c(=O)c1Oc1ccccc1 9876625 KGIZRYJPTCCILZ-UHFFFAOYSA-N 445.427 4.640 0 40 IJAB COc1ccc(CCN(C)C(=O)CSc2nc3ccccc3n2CC(C)C)cc1OC 11489965 NZPBGIJFMZHFHX-UHFFFAOYSA-N 441.597 4.503 0 40 IJAB Cc1cc(C)n(Cc2cccc(C(=O)N3CCC[C@H](c4nc5ccccc5cc4N)C3)c2)n1 12088068 SVUVRBWFRWGANO-QHCPKHFHSA-N 439.563 4.698 0 40 IJAB CCc1c(C)nc(-n2nc(C3CC3)cc2NC(=O)c2ccc(-c3ccccc3)cc2)[nH]c1=O 12127880 PXZMDILEBCFLJB-UHFFFAOYSA-N 439.519 4.623 0 40 IJAB O=C(CSc1nc(CC2CCCC2)n[nH]1)Nc1ccc(Br)cc1Cl 12156029 IBKQYYAFONUHHX-UHFFFAOYSA-N 429.771 4.684 0 40 IJAB Cc1occc1-c1nc(NC2CCN(Cc3ccccc3)CC2)ncc1-c1cnccn1 12252499 GQLCDTMVOAQXGP-UHFFFAOYSA-N 426.524 4.579 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 12406622 JQJHNKKZCQPDGM-UHFFFAOYSA-N 437.543 4.752 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(-c2cn3ccsc3n2)cc1 12540934 UYIUESCIMJSFHM-UHFFFAOYSA-N 447.516 4.826 0 40 IJAB COc1ccccc1-c1nn(CN(C)[C@@H](C)c2nc3ccccc3s2)c(=S)n1C 12787721 RTXPZQGXOLBJJY-AWEZNQCLSA-N 425.583 4.887 0 40 IJAB COc1ccc(C(NC(=O)CN(C)[C@H](C)c2ccc(F)cc2)c2ccc(OC)cc2)cc1 12820399 WMOSCTYRZPMMGM-GOSISDBHSA-N 436.527 4.742 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)c1csnn1)c1cccc(F)c1 12870203 NGYGXLMTPCVKJZ-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1OCC 13632226 DCZLWUKNQGBNSM-LBPRGKRZSA-N 448.368 4.839 0 40 IJAB COc1ccccc1C1=NN(C(=O)c2ccccc2F)[C@@H](c2ccc3nccnc3c2)C1 13723559 IXODZQHPOIMTQW-HSZRJFAPSA-N 426.451 4.769 0 40 IJAB CCn1c(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)nnc1-c1cccs1 14110751 OXUULJVUSKQWSN-UHFFFAOYSA-N 429.596 4.984 0 40 IJAB O=C(CN1CCC(Nc2ncnc3sc(-c4ccccc4)cc23)CC1)Nc1ccccc1 14226338 YNPSDFSHWFNSAT-UHFFFAOYSA-N 443.576 4.873 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)sc2c1 17102692 HJTPNJILOIQBFH-IZZDOVSWSA-N 438.578 4.905 0 40 IJAB COc1ccccc1CN1CCC([C@@H](NC(=O)c2ccccc2C)c2ccccn2)CC1 19236876 YQRBOCRLDVCOFT-AREMUKBSSA-N 429.564 4.782 0 40 IJAB Cc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1ccccc1C(=O)c1cccs1 19238272 ODSDKVPSBFYRFO-UHFFFAOYSA-N 448.544 4.683 0 40 IJAB COc1ccccc1CNC(=O)c1cc(C2CCN(Cc3ccccc3Cl)CC2)no1 19570828 ILTIBZVIVIOBMA-UHFFFAOYSA-N 439.943 4.646 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2F)nc(C2CC2)n1 19592103 DFBOKXAFRQRMPQ-JOCHJYFZSA-N 443.526 4.659 0 40 IJAB Cc1nc(-c2ccc(C(=O)N3[C@@H](c4ccccc4F)C[C@@H]4NC(=O)CCC[C@H]43)cc2)cs1 19713817 HSSPGBMIOVFPRJ-MDNUFGMLSA-N 449.551 4.882 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 20036121 SQRYGBCZXYSODE-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccccc4)cc3)CC2)cc1 21123960 JZGWDOCXWZUWKQ-LICLKQGHSA-N 439.559 4.863 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3nnc(C4CC4)s3)[C@H]2c2ccccc2)cc1 23968003 YAYCRADZYCJVAY-TZIWHRDSSA-N 448.548 4.547 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)c3cc(-c4ccco4)on3)ccc2C)c1 25367670 PGQAYNCJBCDUKP-UHFFFAOYSA-N 437.477 4.605 0 40 IJAB O=C(CSc1nnc(NC2CC2)s1)N1CCc2sccc2[C@H]1c1cccs1 29450250 QVEBYKSTCFRXFM-INIZCTEOSA-N 434.637 4.502 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cc(F)ccc1Br 33053001 ROYKPVAKSCKUDN-UHFFFAOYSA-N 426.307 4.557 0 40 IJAB CC(C)COc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57317256 IIQMPSCAOXIUQS-UHFFFAOYSA-N 444.856 4.894 0 40 IJAB CC[C@@H](C)NC(=O)[C@H]1C[C@H](C)N(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 58171851 RSHKBCKBQYZQDO-STSQHVNTSA-N 436.577 4.826 0 40 IJAB O=C(CN1[C@H]2CC[C@H]1CC(O)(c1ccccn1)C2)N1c2ccccc2Sc2ccccc21 100162295 BJQAHCUTZIBFPN-OALUTQOASA-N 443.572 4.726 0 40 IJAB Cc1ccc(C23C[C@@H]4C[C@H](CC(NC(=O)N[C@@H](Cc5ccccc5)C(=O)O)(C4)C2)C3)cc1 100970198 BUVCHKAYHGCCLS-FWZSUTLMSA-N 432.564 4.581 0 40 IJAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(F)c(Cl)c1 102207057 BNGQOBBOMCSBMA-TYGXQLQZSA-N 444.728 4.695 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 223015915 JASGDIGLFZBOGO-UONOGXRCSA-N 443.396 4.588 0 40 IJAB CC(C)OC(=O)c1ccc(NCc2ccco2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223425051 ZBVOTNOSKINSFR-UHFFFAOYSA-N 448.928 4.911 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 223887289 GLCNJIUVHQGSAF-RPWUZVMVSA-N 440.576 4.510 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)cc1C 224201396 QNIXGGVGTDQBEO-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB C[C@H]1CCCN(C(=O)c2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)C1 224347731 MISNYVNEVFNRMM-AWEZNQCLSA-N 441.380 4.691 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225234728 QPUAYTJACTUXBX-MOPGFXCFSA-N 436.527 4.690 0 40 IJAB Nc1nnc(-c2ccc(OCc3cccc4ccccc34)c(I)c2)o1 226325556 QICCRKFRDCHFKO-UHFFFAOYSA-N 443.244 4.656 0 40 IJAB Cc1csc(Nc2cccc(C3CCN(S(=O)(=O)c4ccc(C)c(F)c4)CC3)n2)n1 257274003 NJDPLFZMPICOAM-UHFFFAOYSA-N 446.573 4.606 0 40 IJAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408588285 FKWQCSMTTQVISE-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Br)cc1 408648750 ZCOKJVIRAFCOBI-SNVBAGLBSA-N 447.112 4.705 0 40 IJAB COc1ccc(C(=O)C[C@H](C(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408688341 WAKRBZLWRLMXFS-XMMPIXPASA-N 436.529 4.610 0 40 IJAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)N1CCCC1 409128739 UCMOHMQYOHGVPR-STZFKDTASA-N 431.517 4.505 0 40 IJAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)N1CCCC1 409134878 OPSZKJFVZRVUSJ-HMAPJEAMSA-N 445.544 4.500 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4)o3)C2=O)cc1 409169869 SIDPCQQUAYYYPJ-MOSHPQCFSA-N 434.473 4.630 0 40 IJAB Cc1sc(NC(=O)Cn2nc(COc3ccccc3)oc2=S)nc1-c1ccccc1 409170532 VFLLXISOLJITQY-UHFFFAOYSA-N 438.534 4.855 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 409183106 PWEZCGUZOUYINN-UHFFFAOYSA-N 448.258 4.870 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1 409254924 GHLNGDHLFMQMLB-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)N2CCn3cnnc3C2)cc1 579271882 SWJICOFPEXNFCR-UHFFFAOYSA-N 447.417 4.536 0 40 IJAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2nccs2)CC1 585269978 SAONBUPVHUPXSD-UHFFFAOYSA-N 449.620 4.853 0 40 IJAB C[C@@]12C[C@H](c3ccccc3)N(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)[C@@H]1CCC[C@@H](O)[C@@H]2O 585284115 RJMWHHOLDDKRIK-UHAGIWBWSA-N 449.635 4.803 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3C)CC2=O)cc1 645912 OEVMKEJIEZVAMD-FQEVSTJZSA-N 441.531 4.801 0 40 IJAB CC1=CC[C@@](C(=O)O)(C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)C1 1061107 MQIMVMXYDUSLQN-UGKGYDQZSA-N 428.326 4.660 0 40 IJAB CCOc1ccc(-n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 2329674 BMZCCMWHTSSRAW-UHFFFAOYSA-N 429.524 4.617 0 40 IJAB Cc1cc(C)n(-c2nc(NCCc3ccccc3)c3c4c(sc3n2)COC(C)(C)C4)n1 2449974 SKZASARAAJVTJT-UHFFFAOYSA-N 433.581 5.000 0 40 IJAB Cc1cccc(-n2c(S[C@H](C)C(=O)N(C)C3CCCCC3)nc3ccccc3c2=O)c1 2652884 QISNBUFXGTZXFK-GOSISDBHSA-N 435.593 4.966 0 40 IJAB C[C@H](SCC(=O)N1CCCCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 2655138 DJHZJHJUQSURBW-ZDUSSCGKSA-N 433.624 4.910 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2704181 QYIFVQFPOJYERN-HSZRJFAPSA-N 445.446 4.700 0 40 IJAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)c1ccc(F)cc1 2964368 BBEREHRLTUYWNX-NRFANRHFSA-N 443.503 4.643 0 40 IJAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)NC(c1ccccc1)c1ccccc1 3314693 FZNCAJSHNJPLDV-UHFFFAOYSA-N 426.516 4.940 0 40 IJAB O=c1c2c(oc3ccccc13)Oc1oc3ccccc3c(=O)c1C2c1ccc2c(c1)OCO2 5618519 WFBWMEDCUXBZON-UHFFFAOYSA-N 438.391 4.914 0 40 IJAB CCCCCCOc1ccccc1/C=c1\sc2nc(-c3ccccc3Cl)nn2c1=O 8738885 BMYFYNHVHMOGIZ-HKWRFOASSA-N 439.968 4.978 0 40 IJAB COC[C@@H](C)n1c(SCc2cc(Cl)c3c(c2)OCCCO3)nc2ccccc2c1=O 8855908 FXXSVDMFUISGPQ-CQSZACIVSA-N 446.956 4.711 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1cccc(OCc2cc(=O)n3ccc(C)cc3n2)c1 8860223 CBOQGTPHGDFERW-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB COc1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1 8951497 RIEVTGKYKOBJST-UHFFFAOYSA-N 436.352 4.675 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c1 9236918 RZBSGOXCJDMENS-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)cc2NC1=O 9416011 OPHURXPCPZRBEN-OAHLLOKOSA-N 425.444 4.980 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)cs1 9508807 PGUSQUBSNZCGIW-UHFFFAOYSA-N 441.862 4.515 0 40 IJAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1 9592159 PLHMANHJDVYIPS-LJQANCHMSA-N 433.489 4.573 0 40 IJAB C[C@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)N1CC(=O)Nc2ccccc21 9726356 OXZHDOJMHSJSLZ-AWEZNQCLSA-N 446.557 4.824 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)oc2c1 10003567 OBIQYEBZAAMHPY-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCC3)cc2)c2ccccc12 10220643 HNZRNMKHJHMUCV-UHFFFAOYSA-N 438.549 4.664 0 40 IJAB Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc(-c3ccc(F)cc3)cs2)n1 12442056 YOQMWSVASCGEAL-UHFFFAOYSA-N 445.479 4.746 0 40 IJAB Cc1ccccc1N1CCN(CC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1 12568409 RUCVHMUXFGTCLL-UHFFFAOYSA-N 432.549 4.625 0 40 IJAB COc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(C(C)(C)C)c1 12688097 SMAMUJLYLRPZLI-UHFFFAOYSA-N 445.581 4.695 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12917970 PKCGIMVSHAUXJU-FQEVSTJZSA-N 425.460 4.991 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c(C(=O)O)c1OC 13552581 KLFLEULUQSYIPS-NTKDMRAZSA-N 430.460 4.644 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 14024266 AKHQWHHSGDYJRA-JOCHJYFZSA-N 438.549 4.900 0 40 IJAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1csc(-c2ccc(Cl)cc2)n1 15583669 ZGYOIRCWGBFLGH-UHFFFAOYSA-N 429.929 4.573 0 40 IJAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2c(C)cc(C)cc2C)NC(=S)N1 15913071 REFVKNVIGVHIIV-LJQANCHMSA-N 444.398 4.806 0 40 IJAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 15940967 KKJRVIZUBHFTFK-UHFFFAOYSA-N 449.557 4.787 0 40 IJAB CCCCC(=O)NC(=S)Nc1nc(-c2ccc(OC)c(Br)c2)cs1 16637570 SKVLDISZKRCEIK-UHFFFAOYSA-N 428.377 4.584 0 40 IJAB COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2ccccc2Cl)c1 17969054 YYLZYHOTLBSHFK-UHFFFAOYSA-N 438.911 4.638 0 40 IJAB O=C(c1ccccn1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373128 HWBVPXBIQCHJEE-FQEVSTJZSA-N 436.519 4.697 0 40 IJAB COc1cccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)c1OC 19450338 DZPFAOGPUJIFKO-UHFFFAOYSA-N 447.583 4.756 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(=O)N(C)C)CCN(C(=O)[C@H]3CC=CCC3)C2)cc1 19579766 SFAXTMSGJAULHQ-NEKDWFFYSA-N 446.591 4.568 0 40 IJAB Cc1ncccc1C(=O)N1CCCC[C@@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N2 19582909 WCZWGWIRUHQDSH-QXAKKESOSA-N 435.494 4.898 0 40 IJAB Cc1nn2c(nnc3c(=O)n(-c4cc(Cl)cc(Cl)c4)ccc32)c1-c1ccc(F)cc1 19962703 AAMFDMLHGVNCMF-UHFFFAOYSA-N 440.265 4.850 0 40 IJAB COc1ccccc1Nc1nc(NCc2ccccc2)nc(Nc2ccccc2OC)n1 20275073 BFWMCQFPQNIDHE-UHFFFAOYSA-N 428.496 4.988 0 40 IJAB CCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccccc1F 22110449 HRAMZJDDMAFUFN-UHFFFAOYSA-N 437.338 4.727 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CCc2ncc(-c3c(F)cccc3F)o2)c(OC)c1 23313357 GGJRJGBPNCHFKX-LJQANCHMSA-N 442.462 4.933 0 40 IJAB CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)c2csc(-c3ccc(C)cc3)n2)cc1 32832440 BCBVMVXNEOFBBO-UHFFFAOYSA-N 431.521 4.823 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1N1CCCC1=O 38756292 DZMBKGMYOVPULI-UHFFFAOYSA-N 436.533 4.502 0 40 IJAB C[C@@H]1C[C@@H](C)CN(C(=O)c2sc(-c3ccccc3)cc2OCC(=O)N2CCCCC2)C1 40145379 LDTQCUCTSFXDCE-RTBURBONSA-N 440.609 4.925 0 40 IJAB CC(C)(C)OC(=O)N1CCC(Oc2ccccc2)(C(=O)Nc2ccc(F)cc2F)CC1 40155145 AGMAITZJHHBDLH-UHFFFAOYSA-N 432.467 4.752 0 40 IJAB Cc1ccc2c(=O)cc(CSc3nnc(COc4ccc(Cl)c(C)c4)n3C)[nH]c2c1 41108696 GGFVUGJPAIVTJJ-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB CCc1ccc(-c2noc(Cn3ccn4nc(-c5cccc6ccccc56)cc4c3=O)n2)cc1 44166523 CBOHMJVTMOARKU-UHFFFAOYSA-N 447.498 4.977 0 40 IJAB CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1=O 44840776 HEOREUDNDOWKOW-GOSISDBHSA-N 443.503 4.565 0 40 IJAB COc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)C23CCCC3)cc1 49546408 PYIZVCNWBVFDNY-XMMPIXPASA-N 432.564 4.806 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)c1 57487429 MKZMSUVPYOFTHL-UHFFFAOYSA-N 427.595 4.639 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 57489416 VUUXYPDDOOESJD-UHFFFAOYSA-N 433.574 4.635 0 40 IJAB Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(Sc3ncn[nH]3)n2)cc1 59431842 BIUHGLINJUVMNE-UHFFFAOYSA-N 431.312 4.935 0 40 IJAB Cc1cn2nc(N3CCC([C@@H]4CCCCCN4C(=O)Nc4ccccc4)CC3)sc2n1 69902498 KNWNUEHYJYHENY-FQEVSTJZSA-N 438.601 4.792 0 40 IJAB Cc1cc(OCC(=O)N2CCC[C@@H]2c2cccc(Nc3nccs3)n2)c2ccccc2n1 72375437 YVDDBFRGHFPWTP-HXUWFJFHSA-N 445.548 4.881 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)CCOc3cccc(F)c3)n2)s1 72375667 FQLSCZJAFWZDJG-SFHVURJKSA-N 441.532 4.511 0 40 IJAB O=C(c1cc2ccccc2[nH]1)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 77101059 RBLNWTVCHJVHET-UHFFFAOYSA-N 430.455 4.759 0 40 IJAB Cc1nc2cc(F)cc(C(=O)Nc3cc(C(=O)N(C)C(C)C)ccc3Cl)c2nc1C 84057252 OLYPXRIDGAYUCU-UHFFFAOYSA-N 428.895 4.772 0 40 IJAB COc1ccc([C@@H]2CC(c3cccc(C)c3)=NN2S(=O)(=O)c2ccccc2)cc1OC 89669250 FEEAWBGEJYOPLG-QFIPXVFZSA-N 436.533 4.552 0 40 IJAB COC(=O)C[C@H](c1ccc(C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96114201 MMMDMGIDPUTDKC-HXUWFJFHSA-N 430.456 4.875 0 40 IJAB biogenic Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)Oc3ccc(F)cc3)CC2)n1 100738862 XBUOQTWKTINSIJ-HFSMHLIXSA-N 448.542 4.844 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)ccc1Cl 102255843 OQAPGMIAKKQOJE-JYJNAYRXSA-N 448.972 4.914 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)S(C)(=O)=O)c1 113963471 YYIUJNOFAIJSLB-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OC(C)=O 214060820 BCLGNYBSYMAAMB-YBFXNURJSA-N 431.897 4.901 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc(OC3CCCC3)cc2)S(C)(=O)=O)cc1 219627673 HZVUCRDQLWGGFQ-UHFFFAOYSA-N 430.570 4.501 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 222587260 AMNYACAKUMKTNV-QFIPXVFZSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 222851592 HPZYTGFWBYMBDR-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 223161025 LQCCDVNQBYAIKM-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223814383 YUSUDMZJCUKFPV-DYESRHJHSA-N 445.401 4.714 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccccc3)cc2)c1 224536970 OKVCZGOTIARPCK-MRXNPFEDSA-N 442.562 4.615 0 40 IJAB CCCCOCc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OCC 224732917 OOPPZXKGCNFJRH-FMIVXFBMSA-N 436.596 4.873 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COCc1ccccc1 224751288 VDNNTQDBQGRLIQ-UHFFFAOYSA-N 448.538 4.904 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccccc1Cl 225174960 WPPDSMXSYAJYCW-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225274265 LZOJIMOVXSOKLD-HSZRJFAPSA-N 442.575 4.836 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 225591987 NRJQPYRCVFEXSZ-MHZLTWQESA-N 442.603 4.876 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 225613510 RELPAAKPTJYXEY-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)C3(c4ccccc4)CCOCC3)n2)c1 257224869 FDTNGOBYHYVADW-XMMPIXPASA-N 443.547 4.564 0 40 IJAB Cc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@@H](Cc4cccc5occc45)C3)c2)n1 257280897 OMVSLZYFBJLCJH-FQEVSTJZSA-N 429.520 4.567 0 40 IJAB O=C(CSCc1ccccc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 408567165 QDRWERBSGUBBPB-UHFFFAOYSA-N 425.941 4.537 0 40 IJAB O=C1NC(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccc(Br)cc23)S1 409144915 QNWIZIQLXYKVGY-ZDLGFXPLSA-N 443.322 4.807 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 409410340 MNGYQVIHPJMIAD-UHFFFAOYSA-N 436.533 4.868 0 40 IJAB Cc1nc([C@H](NC(=O)COc2ccc(Cl)c3cccnc23)c2ccc(Cl)cc2)no1 537791091 WDRVUXKWMCEDLQ-LJQANCHMSA-N 443.290 4.518 0 40 IJAB Cc1cc(F)cc2c(=O)c(C(=O)N3CCCC[C@H]3c3ncc(-c4cccc(F)c4)[nH]3)c[nH]c12 576180515 DEZSJCIFEIQPKS-NRFANRHFSA-N 448.473 4.872 0 40 IJAB O=C(CCCOc1ccc(F)cc1F)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 588820459 LVQRVWGCPBCRHP-UHFFFAOYSA-N 427.329 4.831 0 40 IJAB COCC(=O)N1CCCCCCCN(Cc2ccc(C)s2)Cc2cc(C(=O)O)ccc21 643583055 LBGGBISGIDTJDA-UHFFFAOYSA-N 444.597 4.700 0 40 IJAB CCN(CC)CC(=O)Nc1ccc(-c2ccc(NC(=O)CN(CC)CC)c(C)c2)cc1C 669368961 TVLAMMWYSDFHEM-UHFFFAOYSA-N 438.616 4.531 0 40 IJAB Cc1nc(C(=O)N2CCC[C@]23CN(c2ccc(F)cc2)C(C)(C)C3)c(C(F)(F)F)o1 2037988576 XCQBVMNLYRBUSZ-FQEVSTJZSA-N 425.426 4.805 0 40 IJAB Cc1ccccc1-c1noc(CSc2nc3cc(F)c(F)cc3c(=O)n2C2CC2)n1 2087182999 FENAOVHERUIPFK-UHFFFAOYSA-N 426.448 4.660 0 40 IJAB Cc1cccc(C(=O)Nc2cc3cc(Br)cc(Br)c3oc2=O)c1 842315 HEMBXYYOCZTHJH-UHFFFAOYSA-N 437.087 4.879 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCC3)cc2c1 879530 MYGLQHKZMJHYRX-UHFFFAOYSA-N 449.620 4.789 0 40 IJAB COc1ccc2cc(CN(C(=S)NC3CCCCC3)C3CCCCC3)c(=O)[nH]c2c1 883158 ZAQFOQSMLJSKPH-UHFFFAOYSA-N 427.614 4.879 0 40 IJAB Cc1cccn2cc(-c3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)nc12 936140 YINKFRGHKLWFBF-UHFFFAOYSA-N 442.338 4.873 0 40 IJAB COC(=O)c1c(N)oc2c(-c3cccc(C(F)(F)F)c3)c3c(C(=O)OC)c(N)oc3cc12 1083583 OQKRLADFABCOQA-UHFFFAOYSA-N 448.353 4.602 0 40 IJAB Cc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c3c(sc2n1)C[C@H](C)CC3 1326293 QYWUSQDAXKUETG-GFCCVEGCSA-N 426.563 4.871 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1 2422034 KDFUNGGNVFKELF-UHFFFAOYSA-N 433.537 4.836 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2432707 APIRAOXZRGRDFB-QHCPKHFHSA-N 429.447 4.729 0 40 IJAB O=C(CSc1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1)c1ccccc1 2949003 XTYRYJODGDRQLG-UHFFFAOYSA-N 429.501 4.946 0 40 IJAB O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)c1ccc(F)cc1 2964371 BBEREHRLTUYWNX-OAQYLSRUSA-N 443.503 4.643 0 40 IJAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(Br)cc3F)ccc12 3424779 FSPMGTKPRAAQTP-UHFFFAOYSA-N 434.261 4.665 0 40 IJAB CCCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=C3S[C@@H](CC)C(=O)N32)cc1 3637571 GJMFISPIIIYZSM-ICSRJNTNSA-N 430.570 4.857 0 40 IJAB Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc(CN3CCCC3)cc2)c1 8276052 HSLMFOVUYYMIGC-UHFFFAOYSA-N 427.548 4.773 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(C)c1 8333564 JDMKYORQFUJSHL-UHFFFAOYSA-N 428.598 4.775 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 8745154 PHAJIDGRESEKKO-INIZCTEOSA-N 432.505 4.830 0 40 IJAB C[C@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1cccnc1 8971957 TYLZNLLXMPSSES-HNNXBMFYSA-N 434.879 4.592 0 40 IJAB COC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1 9158112 AQLJFNOGTOMJGL-JOCHJYFZSA-N 443.455 4.535 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c(C)c1 9172587 CTZZHLFRHGXEAS-UHFFFAOYSA-N 430.570 4.512 0 40 IJAB Cc1ccc(COc2ccc(/C=c3/sc4nnc(-c5ccc(C)cc5)n4c3=O)cc2)cc1 9189060 QZBMRCFJUFXVLY-HZHRSRAPSA-N 439.540 4.562 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cc(C)ccc3C)c2c1 9228298 AYQTZAGDEWMEDB-UHFFFAOYSA-N 441.531 4.878 0 40 IJAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9238310 HFAQSBUBLHTZQL-NHCUHLMSSA-N 445.523 4.790 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccccc1Nc1ccc(F)cc1 9244516 HEEAZYFQERDEIV-UHFFFAOYSA-N 441.890 4.942 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 9328289 TXNLJIPEVXQBFN-QFIPXVFZSA-N 438.955 4.950 0 40 IJAB CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cc(Cl)ccc2Cl)n1N 9666669 NSWBVAPDINYJNT-UHFFFAOYSA-N 437.352 4.859 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1c2ccccc2OC[C@@H]1c1ccccc1 9711749 AGKHAQXKMPLPSW-HXUWFJFHSA-N 432.549 4.749 0 40 IJAB CNC(=S)c1c(-c2ccc(F)cc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 9737628 DLNUHHMRGPPSRL-UHFFFAOYSA-N 434.540 4.752 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009737 MQDRVADHONCSDX-UHFFFAOYSA-N 426.441 4.820 0 40 IJAB O=C(CSc1nc2ccccc2o1)Nc1ccccc1C(=O)NCCc1ccccc1 10026809 QCZRFCHWHATQQK-UHFFFAOYSA-N 431.517 4.531 0 40 IJAB C[C@H]1C[C@@H](N(c2ccccc2)S(C)(=O)=O)c2ccccc2N1C(=O)c1ccc(F)cc1 10153336 HFOMTDYCRKAJQO-GAJHUEQPSA-N 438.524 4.772 0 40 IJAB COc1ccc2c(C)c(CCC(=O)NCCSc3ccc(Cl)cc3)c(=O)oc2c1 11415219 LAJXFARBGZPLHF-UHFFFAOYSA-N 431.941 4.605 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N3[C@H](C)CCC[C@H]3C)c2Cl)cc1 12599910 KRYLFWDNMKMXPN-JFIYKMOQSA-N 431.964 4.536 0 40 IJAB O=S(=O)(c1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1)N1CCOCC1 12610366 MTUSLTCYXGRKQU-UHFFFAOYSA-N 430.529 4.590 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(Nc3ccccc3C)s2)n1 12634581 PHQHVFYPNDJLLC-UHFFFAOYSA-N 436.570 4.702 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2c[nH]c3ccc(Br)cc23)c1 12767209 ODQJHMVWKCRJKB-LJQANCHMSA-N 429.314 4.925 0 40 IJAB O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 12799955 UOTKLTIZCNVGLS-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2Cl)cc1 12914494 JGKPEDRGYGTFPF-INIZCTEOSA-N 430.751 4.637 0 40 IJAB Cc1cc(-c2cc(O)nnc2C2CCN(C(=O)[C@@H](c3ccccc3)C3CCCC3)CC2)on1 13226251 MAQZEUJOFBUNOJ-DEOSSOPVSA-N 446.551 4.826 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)c1C 14405444 SLTQKMJZVZURRW-UHFFFAOYSA-N 433.556 4.871 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)c1 15935368 AOZPAWLANMCXFQ-OAQYLSRUSA-N 448.573 4.613 0 40 IJAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1 17095552 OXRHLZDUGSTYOQ-UHFFFAOYSA-N 427.570 4.977 0 40 IJAB CC(=O)N(C)C1CCC2(CC1)CN(Cc1ccc3c(c1)C[C@@H](C)O3)Cc1ccccc1O2 19498213 UJQIATKSBRLIFT-JNQTWWDWSA-N 434.580 4.564 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2ccncc2C)s1 19529434 HWQWNHFRVWWPMQ-LJQANCHMSA-N 436.585 4.720 0 40 IJAB COc1ccc2c(c1)c(CN1CCO[C@@H](c3ccc(-c4cncnc4)cn3)C1)cn2C(C)C 19693632 JALASZIHXZDMPZ-AREMUKBSSA-N 443.551 4.656 0 40 IJAB Cc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccccc4Cl)cc23)cc1 21867207 CPNRATOEZRSRAU-UHFFFAOYSA-N 443.894 4.542 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)cc1 22537711 DXRFZQFOXIAROA-SFHVURJKSA-N 440.540 4.745 0 40 IJAB COc1cccc(NC(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c1OC 22679798 GSPQVBVOSKRNGO-OAQYLSRUSA-N 437.565 4.686 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O 23119137 UHMGGQJDIUOKNI-UHFFFAOYSA-N 438.940 4.796 0 40 IJAB Cc1ccc(N2C(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C(=O)[C@@H]2C)cc1 23743231 FJYYUESXQKPWMF-KRWDZBQOSA-N 434.565 4.599 0 40 IJAB C[C@@H](NC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)c1nnc2n1CCC2 24982119 SEBZHOHMQOPZNW-CYBMUJFWSA-N 429.496 4.774 0 40 IJAB CSc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)cc1 32774179 GIWZGHNSCPIJFT-NRFANRHFSA-N 428.579 4.503 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccccc2OCc2nc(-c3ccc(C)cc3)no2)cc1 33012915 WBEGCBJPBXEKAA-UHFFFAOYSA-N 442.475 4.835 0 40 IJAB CCOc1ccccc1C1=N/C(=C/c2cc(Br)c(OCC)c(OC)c2)C(=O)O1 33014927 BZSPQIVPSMFAIM-LFIBNONCSA-N 446.297 4.600 0 40 IJAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OC 33915401 LBLJNQYMVJXXRM-AAWHYMEISA-N 432.860 4.621 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)cc1OC 36615921 AOSPWCQHAUZAFJ-INIZCTEOSA-N 430.508 4.546 0 40 IJAB COc1ccc2nc(NC(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)sc2c1 40058193 OVNQQACNGVMJEB-UHFFFAOYSA-N 436.390 4.901 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O 51364623 VUXRJFMUPFUUEC-UHFFFAOYSA-N 446.370 4.546 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccsc3c2=O)c1 57488234 NYQZEDCBNGZGHE-INIZCTEOSA-N 427.595 4.557 0 40 IJAB CCCCOc1ccc(-c2cc3c4nn(Cc5ccc(Cl)cc5)c(=O)n4ccn3n2)cc1 67260526 KDBMJLOWHSDHCN-UHFFFAOYSA-N 447.926 4.691 0 40 IJAB Cc1cc2c(cc1C)n([C@@H]1CC(=O)[C@@H]3OC[C@@H]1O3)c(=S)n2Cc1ccccc1Cl 101037917 RFAHFSKNQAUVLL-HLAWJBBLSA-N 428.941 4.746 0 40 IJAB Cc1cccc(CN2C(=O)S/C(=C\c3ccccc3I)C2=O)c1 106707862 DIMAPZOZPRPOOH-YBEGLDIGSA-N 435.286 4.836 0 40 IJAB CC[C@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220554329 MWRBXEWRSGPJCE-FCHUYYIVSA-N 430.614 4.752 0 40 IJAB CC[C@H](C(=O)NC1CCCCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220696221 SSIWXLXEHSNBDB-GOSISDBHSA-N 435.417 4.767 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742384 UDHAZUUZXGKBRY-DYESRHJHSA-N 437.005 4.687 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 222538573 DZGNXQQZTKZUIJ-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CCOc1ccc(Cl)cc1S(=O)(=O)N1c2ccc(Br)cc2C[C@@H]1C 223003224 JIWCNBGPQTUGKU-NSHDSACASA-N 430.751 4.641 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 223357462 IXYVXCAKGKLJIV-IBGZPJMESA-N 434.939 4.580 0 40 IJAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)c1 223374480 KZWSWSFZQUWSNY-AWEZNQCLSA-N 439.961 4.607 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1 223969422 JQUMIBVUCBOAJY-FGZHOGPDSA-N 433.581 4.774 0 40 IJAB Cc1cc(C)cc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 224084980 KOWWYBBXKWCXFW-UHFFFAOYSA-N 434.374 4.937 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224197633 PGMPASSFUVMQIP-FQEVSTJZSA-N 445.003 4.834 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224395510 JYJJNGBTZHDGSW-OAQYLSRUSA-N 446.950 4.724 0 40 IJAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1C 224462326 ZENOXBBGXHCOPB-FGZHOGPDSA-N 441.000 4.977 0 40 IJAB COc1ccc(CNC(=O)C2CCN(Cc3cccc(Cl)c3Cl)CC2)cc1OC 224541327 JQEUFWMIFPBPCV-UHFFFAOYSA-N 437.367 4.539 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@H](C)C(=O)NC2CCCCC2)c1 224730471 GUXCYRATYZPRKC-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224787060 CRCQOASPNOJVRI-IBGZPJMESA-N 442.987 4.893 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 225371792 NUDFGWSCCDZPEZ-UXHICEINSA-N 442.625 4.651 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225424195 JDSLHLKJWWTFKQ-XMMPIXPASA-N 440.653 4.913 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 225450998 CCTYQZOKIANNJB-HSZRJFAPSA-N 426.626 4.604 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225536418 YRZIZTSUEIDBFL-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)s2)cc1 225563618 CFGHGOMAQVXSGQ-VXKWHMMOSA-N 436.606 4.761 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225714235 ITLYZRYNNOAJJR-OAQYLSRUSA-N 430.976 4.668 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(Cl)cc3)cc2)cc1 225984046 PUXXXSFDECKVRO-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 245238425 NUVMBBGVVOIKFU-CNXCYTMISA-N 439.511 4.947 0 40 IJAB O[C@H](COCC[C@@H]1C[C@H]2CC[C@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 252507070 XGYSHEBVTIRMJH-HXVUFMGFSA-N 448.651 4.597 0 40 IJAB O=C(c1cccc2ncccc12)N1CCO[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 257215547 CQQNBPZAIVHTKQ-VWLOTQADSA-N 427.479 4.573 0 40 IJAB O=C(COc1ncnc2ccccc12)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257317446 VJTYYWWQXNZKDO-NRFANRHFSA-N 448.910 4.605 0 40 IJAB COC(=O)c1cc(NC(=O)c2ccc(CSc3ccccc3)cc2)cc(C(=O)OC)c1 408569399 WNBGZQWAYRGNOL-UHFFFAOYSA-N 435.501 4.804 0 40 IJAB CS(=O)(=O)N(CC(=O)NC1CCCCCCC1)c1cc(Cl)c(Cl)cc1Cl 408631082 ZTANRHTVMLIIKU-UHFFFAOYSA-N 441.808 4.642 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]21 408680784 GOVWIHZGJGPGRB-WNYOCNMUSA-N 443.330 4.748 0 40 IJAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccccc2N2CCC(C)CC2)CC1=O 408708204 OPKZHCPRUMQNML-SFHVURJKSA-N 425.960 4.876 0 40 IJAB CCc1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409025158 MTWBYQUPZKBFAQ-SFHVURJKSA-N 438.549 4.835 0 40 IJAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccccc2)cc1 409148607 YUJDKZZFPLBJRK-UHFFFAOYSA-N 438.549 4.653 0 40 IJAB COc1ccccc1-c1ccc2c(c1)C1(CCOCC1)CN2C(=O)c1cc(C2CC2)on1 585105665 AJKVPYZQMZDXQP-UHFFFAOYSA-N 430.504 4.936 0 40 IJAB CC(C)CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 585267434 OGIIAKOBVCACHH-DEOSSOPVSA-N 447.934 4.988 0 40 IJAB Cc1nc(-c2cccc(-c3noc([C@@H]4CCCN(c5nc6ccccc6s5)C4)n3)c2)n[nH]1 680761819 XNXKTCFKQZHRPJ-QGZVFWFLSA-N 443.536 4.824 0 40 IJAB COc1cccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)c1 1194391534 QPBHSWIVSKRPMW-NRFANRHFSA-N 446.366 4.868 0 40 IJAB O=C1COc2ccc(F)cc2CCCC[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]2N1 2037988668 CSVAAVXVJZXBAF-KNQAVFIVSA-N 430.951 4.591 0 40 IJAB COc1ccc(OC)c(C(=O)c2oc3ccccc3c2NC(=O)CSc2ccccn2)c1 862771 JWHGWGOZNYORJL-UHFFFAOYSA-N 448.500 4.807 0 40 IJAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 916732 LLOKWYIGOVNCMP-IYBDPMFKSA-N 437.009 4.720 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 1339072 SIZFMTRNOIXCFM-VWLOTQADSA-N 442.563 4.930 0 40 IJAB COc1ccc(NC(=O)N(Cc2ccco2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 1378370 GIUUSSDTFCGCNO-UHFFFAOYSA-N 431.492 4.981 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccc(C)c4)n3C)n2)cc1 2636935 LUCGGVIBMNNCTI-UHFFFAOYSA-N 435.578 4.953 0 40 IJAB CC(C)c1ccccc1-n1c(SCC(=O)NCc2cccs2)nc2ccccc2c1=O 3482655 KDPIJVDMTONKCX-UHFFFAOYSA-N 449.601 4.979 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2Oc2ccccc21 8961104 JPUDNCJWCYRYNZ-UHFFFAOYSA-N 428.897 4.913 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(-c3cccs3)n2N)c2ccccc2)c1 9053872 FXGGEUVOVUBXRW-IBGZPJMESA-N 435.578 4.809 0 40 IJAB COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)c1 9096377 YIFARUWBJIRZEF-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB CC(=O)N(C)Cc1ccc(C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)cc1 9206777 DXOQHVXJDSOJGU-UHFFFAOYSA-N 440.594 4.852 0 40 IJAB O=C([C@@H]1CN(c2nc(C(F)(F)F)nc3ccccc23)c2ccccc2O1)N1CCCCC1 9209278 OSNXFMMCNVAFRU-IBGZPJMESA-N 442.441 4.560 0 40 IJAB CCc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1 9225808 KGQDNWSOWZKFNP-VWLOTQADSA-N 432.520 4.868 0 40 IJAB CC(=O)c1cccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)c1 9576340 TVQVBYPEYJZANF-UHFFFAOYSA-N 427.456 4.989 0 40 IJAB biogenic O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 9629750 IMKPHEHCYCUDDG-UHFFFAOYSA-N 446.981 4.755 0 40 IJAB COc1ccc(CNc2nc(-c3ccc(C)cc3)nn2C(=O)COc2ccccc2)cc1 10058932 QQIIBFCPYWXNES-UHFFFAOYSA-N 428.492 4.593 0 40 IJAB Cc1ccc(C(=O)NCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1C 10235900 GJVRNXZHESGPSF-UHFFFAOYSA-N 441.984 4.703 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 11914010 VOUMNOKENWEYPP-IBGZPJMESA-N 447.915 4.569 0 40 IJAB CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1 12402415 MOFOGQVQKGGFKB-CVDCTZTESA-N 430.545 4.667 0 40 IJAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(N(C)C)cc1 12414887 OYHDYXURWNPKKQ-UHFFFAOYSA-N 444.578 4.767 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)c(C)c1 12569519 GJHKGRPQETYWAX-UHFFFAOYSA-N 440.590 4.957 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccc(C)cc3)C(C(=O)OC(C)C)=C2C)cc1OC 12782336 ZJOUBUMVVMZZLU-QFIPXVFZSA-N 440.565 4.674 0 40 IJAB Cc1sc2nc(SCC(=O)N3CCCC[C@H]3C)[nH]c(=O)c2c1-c1ccc(F)cc1 12877220 KUDLDTPOPHXRRR-GFCCVEGCSA-N 431.558 4.592 0 40 IJAB CCOC(=O)c1sc2cccc(F)c2c1CSc1nc2sccc2c(=O)n1C 12995439 WWZFFADAJOKXMV-UHFFFAOYSA-N 434.539 4.818 0 40 IJAB CC(C)c1ccc([C@H](C)NC(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 13041268 AZQPNVAPHSZKCR-HNNXBMFYSA-N 436.383 4.865 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccccc3OC)[C@@H]2c2ccccc2)cc1 13112376 ZHWZUBSGKQAYHW-OZXSUGGESA-N 444.531 4.505 0 40 IJAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2N2CCOCC2)c1 13114842 RRSUBHNBWMXQOV-UHFFFAOYSA-N 438.531 4.937 0 40 IJAB O=C(/C(=C/c1ccccc1)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)N1CCCC1 13117678 CTKLWSAHWXQLGX-XDJHFCHBSA-N 427.529 4.815 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1Nc1cc(C)nc2nc(-c3ccccc3)nn12 13364918 BWGXUUDUSMJDGZ-UHFFFAOYSA-N 440.463 4.697 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@@H]4CC)n12)CCCC3 13499912 OAERFULQTQMLFH-AWEZNQCLSA-N 443.642 4.663 0 40 IJAB COc1ccc(-c2c(C)c3ccc4c(c3oc2=O)CN(Cc2ccccn2)CO4)cc1OC 13723083 PFFSOBPVLLCZRV-UHFFFAOYSA-N 444.487 4.533 0 40 IJAB COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2nc3ccccc3s2)cs1 16047537 PSYOYTFVXMRWDU-UHFFFAOYSA-N 439.522 4.587 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)/C=C/c3cccs3)o2)cc(OCC)c1OCC 16047591 CVULBRHCQCPRDZ-MDZDMXLPSA-N 429.498 4.646 0 40 IJAB CC(C)(C)c1csc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)n1 17112949 JPMLXBHOKPUXLC-UHFFFAOYSA-N 433.530 4.633 0 40 IJAB Cn1cc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)c2ccccc21 19290372 IDRXPKCDOQGFRD-UIOOFZCWSA-N 442.559 4.716 0 40 IJAB CC(C)c1ncc(CN2CCC([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)cn1 19453992 DSEWQUNTJARHJZ-XMMPIXPASA-N 447.558 4.517 0 40 IJAB Cc1nc(CN(C)CC(c2ccccc2)c2ccccc2)nc2c1CCC(=O)N2CC1CC1 19698064 JNRTXZASJYACLY-UHFFFAOYSA-N 440.591 4.738 0 40 IJAB Cc1ncc(C(=O)NC2CCCCC2)c([C@@H]2CCCCN2C(=O)CCc2ccccc2)n1 19766486 UVWYQHZDGAIFLB-QHCPKHFHSA-N 434.584 4.534 0 40 IJAB Cc1cc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)ccc1Br 19928207 KXWGTAFLHPEJNE-UHFFFAOYSA-N 437.750 4.927 0 40 IJAB Cc1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449451 UQXROGGZDPKQEH-KRWDZBQOSA-N 438.524 4.835 0 40 IJAB O=C(CCc1ncc(-c2ccccc2F)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 21032889 IEPPWBFBJKFRGE-HXUWFJFHSA-N 436.483 4.938 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2C)cc1 22316033 UDZQPWLJBNAWRB-DEOSSOPVSA-N 448.588 4.693 0 40 IJAB CN(C(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)C1CCCCC1 22526275 ZJTZUWYPQGWWDT-UHFFFAOYSA-N 434.989 4.711 0 40 IJAB Oc1c([C@H](c2cccc(Br)c2)N2CCCC2)sc2nc(-c3ccco3)nn12 22852007 DNBQJNWYLVLOLK-HNNXBMFYSA-N 445.342 4.704 0 40 IJAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC(C)CC3)c(O)n2n1 22853296 WMTIIEVLLNLCNA-MRXNPFEDSA-N 435.391 4.643 0 40 IJAB CCCc1ccc([C@@H](C)NC(=O)CN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1 22923196 XCKCKKXKQWRSQK-JOCHJYFZSA-N 435.656 4.932 0 40 IJAB CCc1c(C(=O)N(C)Cc2nc3ccccc3n2C(F)F)cnn1-c1ccc(F)cc1 24873879 VMLDUMSYQUZRTJ-UHFFFAOYSA-N 427.430 4.591 0 40 IJAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N[C@@H]1CCSc2ccccc21 25147807 KPVSERQLODJXHI-MRXNPFEDSA-N 433.455 4.867 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N[C@@H]1CCOc2ccccc21 27371581 GYFUBEUHTZMYKF-GOSISDBHSA-N 438.553 4.775 0 40 IJAB Cc1ccccc1CSc1ncc(Br)c(C(=O)NCc2ccccc2)n1 28403806 RSPIJUYQNHHXSZ-UHFFFAOYSA-N 428.355 4.770 0 40 IJAB O=C(Nc1ccccc1N1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 36274792 JHMRVAACMWRWGU-UHFFFAOYSA-N 441.578 4.792 0 40 IJAB COc1ccc([C@@H](NC(=O)c2ccc(OCc3nccn3C)cc2)c2ccccc2)cc1 40119419 ZVLRNBKMTKAIHG-VWLOTQADSA-N 427.504 4.527 0 40 IJAB C[C@H]1CC[C@H](C(N)=O)CN1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 40135315 WFTGMOCJRSNAQJ-RDJZCZTQSA-N 429.549 4.511 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](OCC(F)(F)F)c2ccccc2)cc1OCC 48302039 SWBQVBUWASXKHG-QRWLVFNGSA-N 425.447 4.981 0 40 IJAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1c1ccccc1C(F)(F)F 59227880 HBLHKEMDLRBGBU-KRWDZBQOSA-N 434.805 4.550 0 40 IJAB COc1ccc(CCn2cc(C(=O)Nc3cccc4[nH]ccc34)c3ccccc3c2=O)cc1 70666661 DLRXABXODAETQK-UHFFFAOYSA-N 437.499 4.986 0 40 IJAB biogenic COc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)nc2c(C)cc(F)cc12 72328798 AJKCGMMPBFMGHF-UHFFFAOYSA-N 427.907 4.615 0 40 IJAB COc1ccc2c(CN3CCC(c4cccc(Nc5nnc(C)s5)n4)CC3)cn(C)c2c1 72376179 BAWYDMCBXHFGFA-UHFFFAOYSA-N 448.596 4.865 0 40 IJAB Cc1ccc(-n2cc(C(=O)NC[C@@H](O)c3ccc(OC(F)F)cc3)c(C(C)(C)C)n2)cc1 84177498 ZHXNNVYFNKVFKR-HXUWFJFHSA-N 443.494 4.543 0 40 IJAB COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4ccc(OC)cc4nc3Cl)C2)c(OC)c1 89930403 ACSKMDQDMHLZRF-OAQYLSRUSA-N 439.899 4.612 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)(C)C)ncc3-c3cc(C)no3)CC2)on1 100743893 UGCWABCUDOWPDD-CALCHBBNSA-N 437.544 4.738 0 40 IJAB COC(=O)[C@@H](NC(=O)NC12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2)c1ccccc1 100970206 LOFRWOSPRKIQQQ-FTBYUCMOSA-N 432.564 4.799 0 40 IJAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cccc(CN2CCCC2=O)c1 103098192 GJNXPXIBMLPADC-YUOVDFJASA-N 445.401 4.872 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1OC 214072750 QUVSCTSIDDFAFI-MHWRWJLKSA-N 434.311 4.703 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(SC)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220714966 RAUGTJDZJQCIJQ-KRWDZBQOSA-N 426.991 4.554 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 222408081 TZUPFQRFFGXHFZ-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 223169449 IOWOJFUFGBGLER-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 223201855 PDUQHGXLLJRMBK-RUZDIDTESA-N 432.539 4.738 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223707549 OFPYBEZKLPLDJN-JOCHJYFZSA-N 445.003 4.792 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 224066907 APONVVZUHPVEHN-QHCPKHFHSA-N 444.616 4.825 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224332084 QWKJPENMHOQDFT-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3ccc(F)cc3)c2)cc1 224350195 VKXPRFXWSCIEBB-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1COCC(C)C 224453252 AOSPQCZVFIKWJM-UHFFFAOYSA-N 430.976 4.792 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccccc1 224627510 GEKQERFHDPINCJ-VWLOTQADSA-N 436.596 4.754 0 40 IJAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2ccccc2Cl)CC1 224839492 UNTIZUSBHMZABZ-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1 225027330 MMTIRIULCPAIHH-FGZHOGPDSA-N 433.533 4.955 0 40 IJAB CCOC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1 225051276 VEUROKWJAOLNGD-UHFFFAOYSA-N 438.332 4.905 0 40 IJAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 225489610 HHTRVPNMYWNSTP-AREMUKBSSA-N 446.566 4.925 0 40 IJAB COC(=O)c1cc(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)ccc1Cl 225687188 CZLNNXOTGDDGPR-QGZVFWFLSA-N 434.945 4.724 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225700275 UKOPSYKPOBOSKN-NRFANRHFSA-N 433.017 4.905 0 40 IJAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1 226008529 VDLNWUJHBJTTFO-GOSISDBHSA-N 430.666 4.712 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 257246499 IUIQPNURWPFPCI-UHFFFAOYSA-N 435.531 4.544 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260504401 HZWBQODGJSBETM-QRWLVFNGSA-N 440.968 4.518 0 40 IJAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(OC)cc3)c(Cl)c2)cc1 408555610 HJITYCQNFMDYKG-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB COc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)c(C)c1 408632279 POFZBNUHHCSIOW-MFOYZWKCSA-N 431.901 4.669 0 40 IJAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cccc3C(C)C)CC2)cc1 408679612 OOOKTEFXPPPNQN-UHFFFAOYSA-N 446.638 4.880 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408702777 OGWMARFKLSCHPK-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB CSc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 409028796 SRVYTZXLCVWGBI-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409109147 YLCZWEBXZWOLFV-UVBSCNOISA-N 447.295 4.974 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(COC)c3c2N)cc1 409374406 OSDUESZKOGBZLJ-UHFFFAOYSA-N 427.526 4.543 0 40 IJAB O=C1NCc2ccc(NC(=O)c3ccccc3C(=O)c3ccc(Cl)c(Cl)c3)cc21 502759649 NWLKXAWYIFMWNV-UHFFFAOYSA-N 425.271 4.720 0 40 IJAB O=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCCN3CCCC3)CCC[C@H]2N1Cc1ccc(F)cc1 585261845 UUGAUVKDEPXDQJ-ASUDMDKOSA-N 449.614 4.565 0 40 IJAB CCOc1cccc([C@@H]2C[C@H]2Nc2ncnc3ccc(I)cc23)c1 1651013165 YVFGKWSPBAKTRV-MAUKXSAKSA-N 431.277 4.601 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 948496 JRQCWQHJCLPLNY-UHFFFAOYSA-N 426.504 4.514 0 40 IJAB CCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 1264639 HINSIRJPYLBAFT-UHFFFAOYSA-N 437.487 4.831 0 40 IJAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1cccc(Br)c1 1443481 MJAXFJOGNSGOFO-UHFFFAOYSA-N 438.277 4.704 0 40 IJAB Cc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(C)o5)c(=O)n42)c2ccccc2CC3)cc1 2229517 QRXADQPIUSONIR-LWUPDDLQSA-N 438.552 4.529 0 40 IJAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 2630544 AYYJKOMYZJFLHN-UHFFFAOYSA-N 442.471 4.715 0 40 IJAB Cc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)cs2)cc1 2643038 MBJZLDTZCLXSKT-FQEVSTJZSA-N 426.513 4.755 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 2704263 ZEBFXNSYTYTNHG-JOCHJYFZSA-N 447.874 4.906 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c1C 3391072 JXCLLKRNNFTJQX-UHFFFAOYSA-N 434.521 4.709 0 40 IJAB COc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc1OC 8612866 KMJATTASBVBUTG-QHCPKHFHSA-N 445.471 4.765 0 40 IJAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4C)ccc3o2)cc1OC 8903972 WAGMTIIPQAMDAV-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(Cc3cccc(Cl)c3)CC2)CC1 9063322 FIUMIZJVZWAYHO-UHFFFAOYSA-N 446.422 4.863 0 40 IJAB CCCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccc(Cl)cc1 9139564 IYFDVJIJALGLDB-UHFFFAOYSA-N 426.973 4.686 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 9245131 DNKJGPPZGDCGDH-KRWDZBQOSA-N 446.576 4.607 0 40 IJAB CCc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)NCc2ccccc2)cc1 9250246 ZRTDVVZKJAXYDA-UHFFFAOYSA-N 433.577 4.922 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cc2c(s1)CC[C@@H](C)C2 9255860 STXFVJCFFAATMK-MRXNPFEDSA-N 438.549 4.756 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1 9338390 JNMHBXXELPDJOM-UHFFFAOYSA-N 449.557 4.643 0 40 IJAB Cc1ccc(-c2nc3c(c(SCC(=O)NCc4ccccc4)n2)COC(C)(C)C3)cc1 9487680 ZSMDRXKSMYAXBT-UHFFFAOYSA-N 433.577 4.712 0 40 IJAB O=C(Cn1ccc2ccccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9578850 ROZYPDZDBJORIB-OAQYLSRUSA-N 431.879 4.626 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NCc1cccs1 9631861 XOWSHIKOPUBGCA-UHFFFAOYSA-N 438.553 4.603 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)n1nc(-c2cccs2)nc1NCc1ccccc1 9667638 IUORPSXIQLVOMA-UHFFFAOYSA-N 430.942 4.509 0 40 IJAB CN(Cc1ccc(Br)s1)C(=O)Cn1c(-c2cscn2)nc2ccccc21 9731553 SKRICZIVJPHTDB-UHFFFAOYSA-N 447.383 4.642 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)COc1ccccc1Cc1ccccc1)c1ccc(Cl)cc1 9731606 LRSQRSLDHPKJBQ-VWLOTQADSA-N 445.950 4.949 0 40 IJAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)c1 10253386 FHXGQDROGPUNFD-UHFFFAOYSA-N 426.972 4.959 0 40 IJAB CC(C)c1ccc(-n2nnnc2SCC(=O)N(Cc2ccco2)C2=CCCCC2)cc1 11619784 FFUCPUOZIBLOFG-UHFFFAOYSA-N 437.569 4.958 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 12544872 KISPGUARQIKEIW-UHFFFAOYSA-N 440.546 4.664 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3cccc4cccnc34)c2)cc1C 12561005 CPILUFZSVDGOPS-UHFFFAOYSA-N 431.517 4.905 0 40 IJAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(C)cc2C)cc1 12636944 SEHCJSCCKRFPBP-NRFANRHFSA-N 436.581 4.766 0 40 IJAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1 13003543 ZSOHAWVCRBLWJO-UHFFFAOYSA-N 444.531 4.625 0 40 IJAB O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc2cc[nH]c2c1 13576996 WWFWWOSEPNJSAC-UHFFFAOYSA-N 426.472 4.980 0 40 IJAB COCCCn1c(-c2c(C)oc3ccccc23)cs/c1=N\S(=O)(=O)c1ccccc1 13843559 PFFZZBKMIUJENM-FCQUAONHSA-N 442.562 4.597 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(Cc4cccs4)CC3)cccc2c1=O 14185851 KTDJUFBGYHMYIQ-UHFFFAOYSA-N 444.556 4.788 0 40 IJAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(C2SCCS2)c1 15036795 LQXPTBCWQNIBGO-UHFFFAOYSA-N 434.892 4.638 0 40 IJAB COc1ccc(N2C(=O)CN(c3ccccc3OC)C(=O)[C@H]2c2ccc(C(C)C)cc2)cc1 15412419 YNIOJCBXGPZAGH-AREMUKBSSA-N 444.531 4.948 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15419337 LQBQXRZAPHYWNF-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Nc1cc(C(=O)OCc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)ccc1Cl 15513486 ZBWLTCFNMUZBAF-UHFFFAOYSA-N 440.818 4.665 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCc2sccc2[C@@H]1c1cccs1 15548817 FFWUSBLZMVKOIN-IQMFZBJNSA-N 437.590 4.521 0 40 IJAB COC(=O)C1[C@H](c2ccccc2)C(C(=O)Oc2ccc(C(C)=O)cc2)[C@@H]1c1ccccc1 17921416 MLSOATJMJZPCMT-KFULVZMISA-N 428.484 4.781 0 40 IJAB O=C(N[C@H]1CCCc2c1cnn2Cc1cccc(Cl)c1)c1cccc(N2CCCC2=O)c1 19293445 KBSBSACOZCUDEU-QFIPXVFZSA-N 448.954 4.519 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H](O)CN1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 19581639 PSRCSYBFNIBMGX-RTWAWAEBSA-N 426.944 4.514 0 40 IJAB CC(C)CNC(=O)c1cc([C@H]2CCN(C(=O)CCc3ccc(F)cc3)C2)nc2ccccc12 19761081 HOFLRIJKZIWRAC-FQEVSTJZSA-N 447.554 4.708 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(C)=O)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 20095514 RGVYRFTWRFATNM-HSZRJFAPSA-N 429.520 4.582 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc1 20152809 NKARTLLTZUGMHK-UHFFFAOYSA-N 430.913 4.618 0 40 IJAB Cc1[nH]nc(-c2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)cc2O)c1-c1ccc(Cl)cc1 20412694 WCUOFPDUYJZKGE-HOTGVXAUSA-N 441.959 4.899 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3cccc(F)c3)cc2c1C 21150925 DRRLOTAWFBRSBS-LJQANCHMSA-N 431.485 4.583 0 40 IJAB CC(C)Oc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 22399206 JOUSGTBEHDFBPY-UHFFFAOYSA-N 448.541 4.508 0 40 IJAB Cc1ccc(NC(=O)c2cc(C3CC3)on2)cc1S(=O)(=O)Nc1ccccc1Cl 24618830 WKKSYUYTJJTSNA-UHFFFAOYSA-N 431.901 4.567 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1nc2ccccc2s1 27936504 CKZQBRUBFQGNPX-QMMMGPOBSA-N 433.253 4.782 0 40 IJAB COC(=O)c1cccc(NC(=O)COc2ccc3ccccc3c2Br)c1C 30231110 TYPAYFRFMDODGP-UHFFFAOYSA-N 428.282 4.715 0 40 IJAB COc1cc(C(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cc(OC)c1Br 31330434 ZJJCQXAZVFHQKT-UHFFFAOYSA-N 448.235 4.637 0 40 IJAB C[C@H](NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)c1ccc(F)cc1F 32847873 UYWWQOMOWAASOL-ZDUSSCGKSA-N 427.900 4.582 0 40 IJAB CC(=O)N[C@H](CC(=O)Nc1ccnn1Cc1cccc(Cl)c1Cl)c1cccs1 32882193 TVAJUYCPABZLCJ-OAHLLOKOSA-N 437.352 4.506 0 40 IJAB COc1ccc(CN2CCc3nc(SCc4c(F)cccc4Cl)nc(O)c3C2)cc1 33287262 CTJALBSIEYEDAY-UHFFFAOYSA-N 445.947 4.834 0 40 IJAB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(N(C)C)cc2)C(C(=O)OC(C)(C)C)=C(C)N1 35183239 QVZUHPKDJAXXGG-UHFFFAOYSA-N 428.573 4.671 0 40 IJAB O=C(CCSCc1cn2ccccc2n1)Nc1nc(-c2ccc(F)c(F)c2)cs1 40040356 YRAKWFYIULQNOX-UHFFFAOYSA-N 430.505 4.998 0 40 IJAB CCc1nc2ccc(C(=O)N3CCC(N4c5ccccc5C[C@H]4C)CC3)cc2nc1CC 40135626 XZODAMOMETWBGD-GOSISDBHSA-N 428.580 4.810 0 40 IJAB COc1cc([C@H](C)NC(=O)c2ccc3nc(C)c(C)nc3c2)ccc1OCc1ccncc1 40145824 IZCZTVWUPFASLS-SFHVURJKSA-N 442.519 4.720 0 40 IJAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(-c4cn5c(n4)CCCC5)cc3)n2)cc1 40156300 KOOHGLRJZVMQCD-UHFFFAOYSA-N 443.507 4.516 0 40 IJAB Cc1nn2c(nnc3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c1-c1ccc(Cl)cc1 40395974 GGRNGEBEKHSBHX-UHFFFAOYSA-N 436.302 4.770 0 40 IJAB Cc1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1 41097242 DXPRBDKOLQKKJC-UHFFFAOYSA-N 438.427 4.598 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 44855615 XJPNKAZWDHNSLG-AVRDEDQJSA-N 442.987 4.979 0 40 IJAB CCCC[C@H](c1nnnn1C1CCCCC1)N1CCN(c2nc3ccccc3s2)CC1 57615706 CBWAZHVPYJMNSC-HXUWFJFHSA-N 439.633 4.842 0 40 IJAB Cc1nnc(NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C[C@@H](C(C)C)N(C)C)s1 58006221 MZAZEDZRNHPFKX-INIZCTEOSA-N 430.405 4.774 0 40 IJAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1)c1ccc(F)cc1 71120891 MICNVNHABVDCOC-CQSZACIVSA-N 435.904 4.678 0 40 IJAB COCc1cc(CN2CCC[C@H](c3ccc(Nc4cnccn4)cn3)C2)ccc1OC(C)C 72353474 ZFUXQASAYAWBLN-NRFANRHFSA-N 447.583 4.928 0 40 IJAB CCOc1ccc(CN2CCC[C@@H](c3cccc(Nc4cccc(C)n4)n3)C2)cc1CO 72376106 HZVABLYHAAVFTC-OAQYLSRUSA-N 432.568 4.799 0 40 IJAB O=C(OCc1csc(Br)c1)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 84357687 ZEBXXMSTWHADBE-GFCCVEGCSA-N 449.292 4.884 0 40 IJAB Cc1cc(C)cc(OCCc2nnc(NC(=O)c3ccccc3Br)s2)c1 95116446 RAJLDSHBMPHIHN-UHFFFAOYSA-N 432.343 4.791 0 40 IJAB NC1=N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21 95571754 KJPBADHCKFUMIL-HSZRJFAPSA-N 449.411 4.707 0 40 IJAB C/C(=C\C(=O)N(C)C1CCN(c2cc(C)nc(C)n2)CC1)c1ccc(C(F)(F)F)cc1 98055732 ROUHHTJHRGVCJL-FYWRMAATSA-N 432.490 4.643 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1 105146265 HFAHGUJXOVZMEE-OXJNMPFZSA-N 431.989 4.520 0 40 IJAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 222927011 DWDRGINXBCDDBA-FQEVSTJZSA-N 438.543 4.629 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1cccnc1 223333924 CTKNNCKKGIHRHW-RPWUZVMVSA-N 443.576 4.709 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 223458245 YKSONWQBQMLYDH-HXUWFJFHSA-N 440.584 4.531 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224033162 FATTZBQILQFMII-JOCHJYFZSA-N 440.952 4.948 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2C)cc1 224090411 RROZNJGLAOVDFB-UHFFFAOYSA-N 442.968 4.730 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 224614482 KLAUJQBSHZHEJM-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 225040597 RGIUGKWSDRGBFO-RTBURBONSA-N 430.976 4.668 0 40 IJAB CC(C)Cc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n(C)n1 257329887 XLXZQBGJNBOQMC-GOSISDBHSA-N 440.975 4.871 0 40 IJAB CCCCC(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257331968 XVDNZWNWRNRERJ-MHZLTWQESA-N 436.596 4.913 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)NCC(C)C 408590469 HITNZXXYRCOISN-UHFFFAOYSA-N 448.894 4.854 0 40 IJAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3nc4ccccc4s3)c2)o1 408599957 PPYDDJKEBAFGQK-UHFFFAOYSA-N 440.864 4.818 0 40 IJAB CC[C@H](Oc1ccccc1OC)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 408682270 WDSGCEUXFCQWQS-DEOSSOPVSA-N 444.575 4.786 0 40 IJAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccccc2Br)cc1 408972900 WUPYDSPCJKCSIU-UHFFFAOYSA-N 427.298 4.627 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1C 409015901 PHTZORPHRRWNQA-UHFFFAOYSA-N 425.554 4.910 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409023638 ZZJFRGQYZGFWHH-UDWIEESQSA-N 441.505 4.807 0 40 IJAB COc1ccc(-c2c(C)s/c(=N\C(=O)c3ccc(OC)c(Br)c3)n2C)cc1 409207578 XXWPSHTZGJMGOR-XDOYNYLZSA-N 447.354 4.583 0 40 IJAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3ccccc3)o2)C1=O 409230147 BYPHBDHXCMWXNV-XSFVSMFZSA-N 447.516 4.525 0 40 IJAB C[C@H](C(=O)N1c2ccccc2Sc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1 932069 ZJPAGPGJGYSEAV-MRXNPFEDSA-N 442.548 4.797 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)NC3CCCCC3)cc2c1 1327369 WQWLGRLMJSPQKD-UHFFFAOYSA-N 433.552 4.624 0 40 IJAB CC(C)(C)c1ccc(OCCCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 1777552 NQZGEQHXCICAFR-UHFFFAOYSA-N 446.594 4.795 0 40 IJAB COc1ccccc1Oc1coc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2c1=O 2155285 YXYOAHCJUGXGEP-UHFFFAOYSA-N 432.384 4.542 0 40 IJAB biogenic Clc1ccc(N2CCN(c3ncnc4c3[nH]c3ccc(Br)cc34)CC2)cc1 2325473 FOEVMHVRGXWRQF-UHFFFAOYSA-N 442.748 4.854 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1ccc(Br)cc1 2627067 SQIGVRJHXNBBFH-SNVBAGLBSA-N 433.283 4.591 0 40 IJAB CCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O 2648009 JUJWEHYVTONBLR-GOSISDBHSA-N 433.858 4.578 0 40 IJAB O=C(NCCc1ccccc1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1 2969724 HWUILDOQRMKKJH-UHFFFAOYSA-N 449.963 4.733 0 40 IJAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2c(C)cc(C)cc2C)cc1 3187899 SLRRYQAAGPBVDO-DEOSSOPVSA-N 448.588 4.675 0 40 IJAB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 4087916 UCDKJRSIVJPAJA-UHFFFAOYSA-N 436.924 4.907 0 40 IJAB Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n(C)c(=O)c2c1C 9190417 YIBXHLXXORUJQW-UHFFFAOYSA-N 428.366 4.649 0 40 IJAB CCOc1cc(C=O)cc(Br)c1OCC(=O)Nc1ccccc1C(F)(F)F 9232127 JCRKLWCFAIASDF-UHFFFAOYSA-N 446.219 4.697 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1ccccc1N1CCCC1)NCc1ccco1 9244486 NVPJJBRHSGAZQQ-UHFFFAOYSA-N 435.549 4.541 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)cc1 9364257 BMALTKJOHGQROL-UHFFFAOYSA-N 448.573 4.912 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)N[C@@H](c3ccccc3)c3cccs3)n2)cc1 9789373 UFKULSDABLNKSG-FQEVSTJZSA-N 436.562 4.540 0 40 IJAB CCc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)CC 9824728 AKNIDLHZSZWBQR-UHFFFAOYSA-N 428.579 4.969 0 40 IJAB C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)Nc4ccccc4C(F)(F)F)c(=O)c23)C1 9970904 PAIBDTSJQSBQLA-VXGBXAGGSA-N 435.471 4.801 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1cccc(Cl)c1 10233112 GYHWMNNYIXGLGV-QFIPXVFZSA-N 438.955 4.950 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cccc(Br)c1 10363922 IZBMVZOVSYMSRA-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CC(C)c1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccccc2)cc1 10449688 LHWCHRNMZSVBOU-HXUWFJFHSA-N 448.588 4.983 0 40 IJAB COc1c(Br)cc(Cl)cc1NCC(=O)N1CCSc2ccccc21 10944899 WBCPRNQQEICFTC-UHFFFAOYSA-N 427.751 4.662 0 40 IJAB Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)c1ccc(Br)cc1 12571536 IRTRQEMXTSIWSY-UHFFFAOYSA-N 425.706 4.996 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)COc2ncnc3scc(-c4ccccc4)c23)c1C 12658612 MAELXFBLKJHARX-UHFFFAOYSA-N 435.505 4.742 0 40 IJAB O=S(=O)(c1ccccc1Br)N(Cc1cccs1)Cc1cccs1 12818276 ABYFFMBGMNROPT-UHFFFAOYSA-N 428.398 4.963 0 40 IJAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)cc1 13655288 QCZZDYOUTQXEJA-UHFFFAOYSA-N 445.471 4.598 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)Cc2ccccc2)c1 14161926 GZFPOVNPIZDWJY-UHFFFAOYSA-N 438.549 4.691 0 40 IJAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1 17100654 YYCXBHNOVHFYQW-UHFFFAOYSA-N 436.581 4.779 0 40 IJAB C[C@H](c1ccccc1)n1c(SCC(=O)N(C)Cc2ccsc2)nc2ccccc2c1=O 18550965 MOMCLTQPSRWPJN-QGZVFWFLSA-N 449.601 4.818 0 40 IJAB COc1ccc(CN2CCC([C@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)cc1 19236863 UZASKQGDTFYXDG-SANMLTNESA-N 429.564 4.782 0 40 IJAB Cc1cc(N2CC[C@@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)nc(-c2ccccc2)n1 19702111 SOMXQVIEXUHURC-GOSISDBHSA-N 443.576 4.757 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc([C@H]4CCCN4C(=O)CC4CCCC4)nc32)cc1 19743166 NPUCPKVMNHIZKK-HSZRJFAPSA-N 446.595 4.817 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc(C2CC2)nn1-c1ccccc1 23124726 XENQWLBRYFBIGS-UHFFFAOYSA-N 436.943 4.812 0 40 IJAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c(Cl)c1 25053130 KLWTUJCSMZNXLL-UHFFFAOYSA-N 446.981 4.709 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)S(=O)(=O)/C=C/c1ccccc1 32552084 HXCNIUYMMKXBMO-BUHFOSPRSA-N 429.973 4.634 0 40 IJAB COc1cccc(Nc2nnc(SCC(=O)N(C)[C@H]3CCCc4ccccc43)s2)c1 32573844 YCCIHGYJCMHLDK-IBGZPJMESA-N 440.594 4.918 0 40 IJAB CCN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)Cc1ccc(Cl)s1 32718912 KNMIDRFRXSSBLO-SFHVURJKSA-N 434.989 4.748 0 40 IJAB O=C(O)/C(=C\c1ccc(Br)cc1)c1ccc(I)cc1 35521575 MDNMPIWABMVPCC-ZROIWOOFSA-N 429.051 4.679 0 40 IJAB CC(C)N(C)Cc1ccccc1CNC(=O)Cn1c(SC(F)F)nc2ccccc21 36390847 NCTIFCHKNWDKGF-UHFFFAOYSA-N 432.540 4.508 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)OCc1ncc(-c2ccccc2)o1 39482279 PSXFPPZHOIIHET-JOCHJYFZSA-N 426.472 4.946 0 40 IJAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCc2sccc2C1)c1cccnc1S 40112515 DMXSTDGBJDBLLE-SFHVURJKSA-N 429.998 4.615 0 40 IJAB Cc1cccc(NC(=O)COc2cccc(-c3noc(COc4ccc(F)cc4)n3)c2)c1 40488341 YVNSFKAUVRYAKC-UHFFFAOYSA-N 433.439 4.781 0 40 IJAB CSc1ccccc1CN1CCC(CNC(=O)c2ccccc2Br)CC1 49523429 WWMSTVHVCQEPEG-UHFFFAOYSA-N 433.415 4.813 0 40 IJAB COc1cc(C)ccc1Oc1ccc(NC(=O)NC[C@H](c2cccs2)N(C)C)cn1 58147580 IBSFWKSTGOIKTP-QGZVFWFLSA-N 426.542 4.677 0 40 IJAB CSCc1nc2ccccc2n1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 58357816 FLOKYKJHNFEMFW-UHFFFAOYSA-N 448.523 4.929 0 40 IJAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 59268052 AMTANWUDRTWECH-UHFFFAOYSA-N 438.292 4.561 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc(-c2c(F)cccc2F)cs1 71891891 SWVNANQYUFEPAA-IBGZPJMESA-N 425.460 4.991 0 40 IJAB CN(C)CCN(Cc1ccc(Br)cc1)C(=O)Nc1nc2ccccc2s1 78698470 QJCHUSBGSGUGTR-UHFFFAOYSA-N 433.375 4.655 0 40 IJAB COc1cccc(-c2nc(C(=O)O[C@H](CCc3ccccc3)c3nccn3C)c(C)[nH]2)c1 95450783 XBFCEFOGJIJEJF-OAQYLSRUSA-N 430.508 4.658 0 40 IJAB COC(=O)c1nc(NC(=O)[C@H](C)c2ccc(C[C@H]3CCCC3=O)cc2)sc1CC(C)C 95472617 YQFWMYDVEBTQBX-CRAIPNDOSA-N 442.581 4.782 0 40 IJAB CC(C)Oc1ccc(CN2C[C@H]3CCC[C@H](C2)C3(O)c2nccn2Cc2ccccc2)cc1 100150282 UJKQGGCNTMNITC-JWQCQUIFSA-N 445.607 4.838 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)N[C@H](C)[C@H]4C[C@@H]5CC[C@@H]4C5)c23)c1C 101544033 KOWNOLZIVWITDV-MOIQIXESSA-N 433.556 4.847 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 102080869 FKMNPJJNRFNXJM-YXXDYIONSA-N 435.351 4.522 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1C 222627846 KMLLCWAEFCUGTA-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 223031111 BXRJSUNDXXHTJK-LEWJYISDSA-N 427.957 4.922 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223876904 MTNFFNAXZFQMGR-LBPRGKRZSA-N 445.749 4.882 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc2c(c1)OCO2 224033780 DSWQYMFMAZRUJZ-XZOQPEGZSA-N 432.549 4.904 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 224612078 KVLXWIXOLQHLIQ-PKTZIBPZSA-N 430.508 4.894 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 225048479 FGLZTNUGYVJDRH-OALUTQOASA-N 430.589 4.699 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1F 225065404 BNNFAUNSFKPGDQ-HSZRJFAPSA-N 440.559 4.769 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C 225477998 SRBJNYQQSDQSQN-GOSISDBHSA-N 433.017 4.824 0 40 IJAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4CCC[C@@H](C)C4)cc3)CCOCC2)c1 225566733 JSDQSUNKDQDPCK-JOCHJYFZSA-N 436.596 4.793 0 40 IJAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 225936177 AYIDQYNUHGOUSX-UHFFFAOYSA-N 444.391 4.833 0 40 IJAB Cc1cnc2c(C(=O)N3CCC[C@@H](c4cc(Nc5cccc(F)c5)cc(C)n4)C3)cnn2c1 257315296 VASDDGAICLJENS-GOSISDBHSA-N 444.514 4.644 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260951715 ZEDXFEPLGWZYDB-ZHRRBRCNSA-N 449.016 4.559 0 40 IJAB O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 408971930 MDDQPACDWPCYBT-UHFFFAOYSA-N 425.743 4.815 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1 408977847 FXMWAUOOXIUGGC-NRFANRHFSA-N 428.941 4.697 0 40 IJAB O=C(NCCSCc1ccccc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 409184227 FWZKKFKNPIROIQ-UHFFFAOYSA-N 445.632 4.672 0 40 IJAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 409234062 YJISOSIOXCSQBR-UHFFFAOYSA-N 439.364 4.791 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccc(C)cc1 409262029 BYRWTLCSVGLKKX-UHFFFAOYSA-N 444.503 4.670 0 40 IJAB CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3C)cc21 605583749 CFNGQMPELHYVEH-UHFFFAOYSA-N 448.588 4.685 0 40 IJAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CC[C@@H]1CCCO1)CCOCCO2 643573737 LMZXSRHSJOJFKA-VWLOTQADSA-N 437.580 4.537 0 40 IJAB c1ccc(-c2cc(Sc3nnc(-c4ccncc4)n3-c3ccccc3)n3ncnc3n2)cc1 1035367 SGHDIRPTPWJZSX-UHFFFAOYSA-N 448.515 4.585 0 40 IJAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2ccc(Cl)cc2)cc1OC 1816401 DLBIHCIXSRUTLA-ATVHPVEESA-N 442.924 4.828 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CC(C)(C)SC2 1832447 URNWDPKVKPCCRY-UHFFFAOYSA-N 434.608 4.620 0 40 IJAB COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(OC)c2)n2ncnc2N3)c1 2707356 DUFYQJXIGFIUOO-JWQCQUIFSA-N 438.487 4.855 0 40 IJAB Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1 3237270 MSRJXXCFBLQSSG-UHFFFAOYSA-N 431.517 4.899 0 40 IJAB Cc1ccc(N(CCC(=O)Nc2ccc(F)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 3339582 GSHKANZUVLYLOH-UHFFFAOYSA-N 440.540 4.975 0 40 IJAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1nc(-c2ccccc2)n(-c2ccccc2)n1 3432486 FMAHKSSPSCEYQB-UHFFFAOYSA-N 449.466 4.749 0 40 IJAB O=C(c1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1 3653752 SSDHBFYUKWPRGC-UHFFFAOYSA-N 445.905 4.544 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 6078321 IOEBGJOFAKKETG-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB CCOc1ccc2oc(C(=O)OCC(=O)NCC34CC5CC(CC(C5)C3)C4)c(C)c2c1 7780650 SJVCKVWLLXDOIK-UHFFFAOYSA-N 425.525 4.629 0 40 IJAB Cc1c(N2C(=O)[C@@H](C)S[C@@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 8716665 VFDJUAJHQYBECF-LRTDBIEQSA-N 448.375 4.958 0 40 IJAB CSc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8852009 PYYBSLMVMHRBBM-UHFFFAOYSA-N 447.582 4.916 0 40 IJAB CC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12 8870375 FFMRQERCZLERKO-UHFFFAOYSA-N 434.473 4.772 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C(C)C)c1 9289869 NOBLDULVWJTMIH-UHFFFAOYSA-N 436.581 4.736 0 40 IJAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)C1=O 9337620 ZZLZULGQCNMHOF-VWLOTQADSA-N 439.531 4.834 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1 9365357 MXIINYUTQMCHKK-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1ccccc1F 9391831 OZMQDHXEKWETDO-UHFFFAOYSA-N 447.535 4.941 0 40 IJAB Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)O)[nH]1 9451703 AKCSLWWVWCYHRJ-YVLHZVERSA-N 446.326 4.672 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1cccc(C)c1 9452516 MEBBBMYOGZBENX-AWEZNQCLSA-N 448.951 4.812 0 40 IJAB CS(=O)(=O)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@H]1c1ccccc1 9781634 INSYAXJUKFRMIH-DEOSSOPVSA-N 442.544 4.650 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)on2)cc1 9783646 PXWVPRUVPADOGM-UHFFFAOYSA-N 431.521 4.839 0 40 IJAB Cc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=N[C@H]2c1ccc(Cl)cc1 10059672 RJOOFVMJSUPQQT-QGZVFWFLSA-N 434.714 4.952 0 40 IJAB Cc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1cccnc1)n1nnnc1N2 10337064 NXBCOIGMGUAOHU-VXKWHMMOSA-N 428.883 4.590 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)C[C@H]4CSc5ncc(C)c(=O)n54)cc3)sc2c1 12236600 RPSZQQCNICJHBF-KRWDZBQOSA-N 448.573 4.812 0 40 IJAB C[C@@]1(Cc2ccccc2)OC(=O)N2CCN3C(=O)O[C@@](C)(Cc4ccccc4)[C@]3(C)C=C21 12402535 CFNIYDDQVPAUMY-GSDHBNRESA-N 432.520 4.550 0 40 IJAB O=C(Nc1ccc(-c2nccs2)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 12577050 IAICMIKKMGQQHR-HXUWFJFHSA-N 429.501 4.609 0 40 IJAB O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)c1ccc2c(c1)-c1ccccc1C2 12847889 ZWODNPHQKVUBFN-MUUNZHRXSA-N 436.511 4.614 0 40 IJAB O=C(NCCCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 13646600 NVSMHTZCUUPMBI-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 13870555 UXVQDTYEXUBQNU-LBPRGKRZSA-N 437.352 4.993 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N[C@H]1CCOc2ccccc21 14138313 UYCRFCKFAHPENX-VXKWHMMOSA-N 434.923 4.841 0 40 IJAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 14698711 JYWWVAFVYQVUEX-UHFFFAOYSA-N 447.969 4.500 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCCO)C3=O 16752027 DVVGUGHABKWLIC-OAQYLSRUSA-N 439.939 4.980 0 40 IJAB COc1ccc(NC(=O)CSc2ncc(-c3cccc(Br)c3)o2)c(OC)c1 16841414 GEMVZVINVTXCOG-UHFFFAOYSA-N 449.326 4.852 0 40 IJAB Cc1cc(I)ccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 17095235 YCRUMGXKGFDTCD-UHFFFAOYSA-N 427.110 4.547 0 40 IJAB O=C1CCC[C@]2(CN(C(=O)C3(c4ccc(Cl)cc4)CCC3)C[C@H]2c2cccc(F)c2)N1 19294275 GNHCUCCCCCPNEE-SQJMNOBHSA-N 440.946 4.566 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N2CCOCC2)cc1 19897891 LUVKRAZTUPEIKQ-OAQYLSRUSA-N 442.943 4.515 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 20042321 XKZMOYAQGVCCLM-SFHVURJKSA-N 438.549 4.686 0 40 IJAB Cc1ccc(-c2ccsc2C(=O)OCC(=O)N[C@H](c2ccccc2)c2nccn2C)cc1 22202487 LWSHEQUUZPALRE-JOCHJYFZSA-N 445.544 4.520 0 40 IJAB COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1 23119196 AXUXFUSVCZJVOG-QFIPXVFZSA-N 449.528 4.643 0 40 IJAB c1cc(OCc2ccc(COc3cccc(-c4nnco4)c3)cc2)cc(-c2nnco2)c1 29751287 ZAUORZNXLFFJNT-UHFFFAOYSA-N 426.432 4.945 0 40 IJAB COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1 35684804 VJKAFXGUSJWUSZ-MRXNPFEDSA-N 446.385 4.629 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1 36801036 RWBHZCYBFBMWAF-UHFFFAOYSA-N 443.286 4.904 0 40 IJAB O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)Nc1ccc(Br)cc1F 51364535 OFCKUMUSHYJKRT-HNNXBMFYSA-N 427.273 4.747 0 40 IJAB CCOC(=O)[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)OC(C)(C)C 52507654 RXDLNDKTYFWUDM-JOCHJYFZSA-N 438.524 4.746 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)c3nccc4ccccc34)n2)s1 72375314 AEDFXGNVCYLQEZ-GOSISDBHSA-N 430.537 4.765 0 40 IJAB C=C1c2ccccc2C(=O)N1CC(=O)N[C@@H](c1ccc(Br)cc1)C1CCC1 89893911 LJDQVSYISNZMAB-OAQYLSRUSA-N 425.326 4.533 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n2-c2ccccc2)cc1 89927522 SGEIJBRQASHRBR-QZTJIDSGSA-N 436.581 4.825 0 40 IJAB COC(=O)c1nc(NC(=O)C(C)(C)Oc2ccc([C@@H]3CC3(Cl)Cl)cc2)sc1C 95473844 RNUZXSJCBRBWTH-ZDUSSCGKSA-N 443.352 4.695 0 40 IJAB Cc1ccc(N(C)[C@H]2CCCN(C(=O)Nc3ccc(OC4CCOCC4)c(C)c3)C2)cc1 95942672 VMIAWAXZJKUYPA-QHCPKHFHSA-N 437.584 4.994 0 40 IJAB Cc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCC(N(C)C)CC5)cc34)co2)cc1 96154310 UWJGFNWEXWIYSZ-UHFFFAOYSA-N 430.508 4.624 0 40 IJAB O=C(CN1[C@H]2CC[C@H]1CC(O)(c1ccco1)C2)N1c2ccccc2CCc2ccccc21 100128596 SYMLRGONRATZDC-VXKWHMMOSA-N 428.532 4.558 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)Nc1ccccc1 101329033 LPPRANJUKTWKSV-ZPZUNKDASA-N 431.875 4.871 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 222636196 OGCNNZGKIWMJEQ-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccc(OC3CCCC3)cc2)S(C)(=O)=O)c1C 222636571 NEQSVWOZFCHOCR-UHFFFAOYSA-N 444.597 4.810 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C 222676951 DYSLWRAEFWMHFV-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 222946384 BBAVKHLKTDNDMX-NRFANRHFSA-N 435.395 4.910 0 40 IJAB Cc1cc(C(=O)Nc2ccccc2F)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224217352 LSIFFGGKOBKILO-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224305438 RZINYZSJBYJZHI-LJQANCHMSA-N 430.589 4.639 0 40 IJAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224537357 ZYTBUENAWKXALB-INIZCTEOSA-N 444.553 4.887 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 225193170 JYCPECZCOZQFQA-RTBURBONSA-N 430.976 4.668 0 40 IJAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)cc1C 225554243 HKDJOCKMHNWNBL-GCJKJVERSA-N 449.016 4.625 0 40 IJAB C[C@@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 225574027 WJKANGCQTSOPNY-HXUWFJFHSA-N 440.559 4.623 0 40 IJAB COc1cc(-c2nnc(N)o2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 226325666 OHEYVJPUQFXJAI-UHFFFAOYSA-N 445.100 4.976 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)c2ccc3c(c2)ncn3C)C1 257218040 DBPVEHGGXIRUBU-QGZVFWFLSA-N 446.576 4.556 0 40 IJAB COc1cccc(CN2CCC[C@H](c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)on3)C2)c1 257237749 HHZCIYPUPFOWOL-IARNNAAMSA-N 449.595 4.761 0 40 IJAB Cc1ccccc1CN1CCCC[C@H]1c1cc2nc(C)c(CCC(=O)NC3CC3)c(C)n2n1 257278959 OEJVUDGIGUKYJQ-VWLOTQADSA-N 445.611 4.593 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3C)C2)c(C)c1 408554509 SNDACQWJIRYFBQ-GOSISDBHSA-N 434.989 4.613 0 40 IJAB COc1ccc(NC(=O)COc2ccc(CNc3ccc(Cl)cc3)cc2OC)cc1 408554943 GLJFEHIYYOTTEL-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)ccc21 408618425 JKUIWJWOAJOTFU-UHFFFAOYSA-N 435.549 4.528 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 409001849 LCKIRZQDSOAUIG-XANCMCCPSA-N 433.552 4.700 0 40 IJAB Cc1nc(S/C(=C\c2cc(Br)c(Sc3ccccc3)o2)C(=O)O)n[nH]1 409187913 DAUZKZWGZWEYJY-JYRVWZFOSA-N 438.328 4.838 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 409249036 IEPBCQQQIKXNMR-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 409377275 HKCRBAJVFHNCFE-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCn1c(NC(=O)CCCCCC(=O)Nc2nc3ccccc3n2CC)nc2ccccc21 519234173 VBSDFWNPPXDDPJ-UHFFFAOYSA-N 446.555 4.954 0 40 IJAB CC(C)C[C@@H](NC(=O)Nc1cccc(Oc2ccccc2)c1)c1nc(-c2nc[nH]n2)no1 541089770 HBCWLVFMWMMLHZ-GOSISDBHSA-N 433.472 4.556 0 40 IJAB COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(Cl)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264804 OLZUZBUGAGQXNU-JYAXBFRTSA-N 432.900 4.746 0 40 IJAB O=C(CCCn1ccnc1)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643575760 KAIAOKJOGOCMEY-UHFFFAOYSA-N 434.540 4.832 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3 651039 KUYYHRDEFJHLKO-UHFFFAOYSA-N 439.235 4.642 0 40 IJAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3N2)cc1 867058 DKBUYBOADVLOME-HOTGVXAUSA-N 449.864 4.830 0 40 IJAB Cc1cc2ccccc2n2c(SCC(=O)Nc3ccccc3Br)nnc12 1223166 DUCBAGWTOZEDFH-UHFFFAOYSA-N 427.327 4.684 0 40 IJAB COC(=O)c1c(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2 2753316 MFZFVBSRDUVINU-UHFFFAOYSA-N 434.366 4.911 0 40 IJAB O=C(COC(=O)c1cc(Cl)ccc1O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3248939 SNXNFWGNHWTYOM-UHFFFAOYSA-N 444.270 4.726 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)NC1CCCCC1 3266312 MHWYGWMGYNBCTB-UHFFFAOYSA-N 445.654 4.993 0 40 IJAB Nc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 4124749 JJIUBUHFVZBAKC-HSZRJFAPSA-N 441.314 4.583 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 6578127 AXFTUHAZCXHICJ-QHCPKHFHSA-N 442.471 4.654 0 40 IJAB CN(C(=O)CSc1nc(-c2ccccc2)cn1N)C(c1ccccc1)c1ccccc1 8670817 KGWMKIJRSULRGY-UHFFFAOYSA-N 428.561 4.604 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2Oc2ccccc21 8961132 DLOPAVIKBFXQQF-UHFFFAOYSA-N 434.926 4.975 0 40 IJAB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1cc2ccccc2o1 9076299 MVHDFNBQADRQKO-UHFFFAOYSA-N 427.489 4.602 0 40 IJAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)C2=O 9125534 PARSKXVQERUORN-CMJOXMDJSA-N 441.915 4.572 0 40 IJAB O=C(CCNC(=O)c1ccco1)Nc1ccc(Sc2ccc(Br)cc2)cc1 9245728 GKFRICGLKQCTOA-UHFFFAOYSA-N 445.338 4.952 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)c3ccc(Cl)cc3)o2)cc(OCC)c1OCC 9274740 LPHFUCXPRYNYNU-UHFFFAOYSA-N 431.876 4.838 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 9344700 ILHSREBFKREXTF-SDHSZQHLSA-N 442.515 4.753 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1 9354777 LPTQPNVWSSLZNH-HNNXBMFYSA-N 441.578 4.629 0 40 IJAB C[C@@H](NC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl)C1CC1 9377279 LMPHYCAEINSMFY-LLVKDONJSA-N 446.878 4.688 0 40 IJAB O=C(NCC12CC3CC(C1)CC(CNC(=O)c1ccc(F)cc1)(C3)C2)c1ccc(F)cc1 9379625 KMGIWGQYEGNKHY-UHFFFAOYSA-N 438.518 4.711 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@H](CN(C)C)c3ccccc3)cc12 9385747 JWCJFPMNKYBGRP-NRFANRHFSA-N 436.556 4.626 0 40 IJAB COc1ccc(-n2nc(-c3ccccc3)c3c2NC(=O)C[C@@H]3c2ccc(C(=O)O)cc2)cc1 9421062 ASFROQKZODRGCE-OAQYLSRUSA-N 439.471 4.720 0 40 IJAB COc1ccc(-c2csc(NC(=O)CSc3ccc(NC(C)=O)cc3)n2)c(OC)c1 9478102 VMKODOQUUGDSLV-UHFFFAOYSA-N 443.550 4.517 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 9514090 YZCGYDGDIBQFJG-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 9582033 FMMUOOYXHMUZQV-UHFFFAOYSA-N 432.716 4.518 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1CCC[C@H](c2nc3ccccc3s2)C1 9642220 GAZMRURTKNRCAL-HNNXBMFYSA-N 426.563 4.566 0 40 IJAB CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 9671761 XHOJCETYBPVJON-UHFFFAOYSA-N 438.962 4.569 0 40 IJAB Cc1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2SCC(=O)NC[C@H]2CCCO2)cc1 9674093 BNYFSTWCAINBDE-LJQANCHMSA-N 425.529 4.579 0 40 IJAB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)c1nc2ccccc2c(=O)[nH]1 9690542 USCQAHDGSGXKPB-SNVBAGLBSA-N 429.299 4.589 0 40 IJAB COc1ccc(Br)c(C(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)c1 9884405 CGTNFCSMDJUHAX-SNVBAGLBSA-N 446.219 4.661 0 40 IJAB O=C(Cn1nc(-c2cccs2)c2ccccc2c1=O)N1CCC(Cc2ccccc2)CC1 9949172 UECXRRCONMHFGR-UHFFFAOYSA-N 443.572 4.606 0 40 IJAB COC(=O)c1ccc(C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)cc1 10999040 FUFLLOKRIHXGSC-UHFFFAOYSA-N 443.381 4.735 0 40 IJAB Cc1ccc(-c2n[nH]c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)n2)cc1 12080460 BULTTYUXSFQFDA-UHFFFAOYSA-N 428.517 4.712 0 40 IJAB CCOc1ccc(C(=O)CSc2nc3sc(C)cc3c(=O)n2Cc2ccco2)cc1 12583924 XCMADIDKNJGCLR-UHFFFAOYSA-N 440.546 4.781 0 40 IJAB COc1ccc(Cn2nccc2NC(=O)Cc2ccc(-c3ccccc3)cc2)c(OC)c1 12819476 FARTUWJUAIEOKW-UHFFFAOYSA-N 427.504 4.797 0 40 IJAB CC[C@@H](Sc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1)C(=O)Nc1cc(C)on1 12874579 NIKSZDVFRSBKAH-OXJNMPFZSA-N 448.548 4.812 0 40 IJAB COC(=O)c1ccc(CSc2nnc(SCC(=O)c3ccc(C)cc3C)s2)o1 13097377 PMXDGQSIVHLBKN-UHFFFAOYSA-N 434.564 4.802 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 13149986 IBTZNESWBZFKHS-AWEZNQCLSA-N 435.936 4.756 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13494588 RXEAWMVMBCXAPG-NRFANRHFSA-N 436.604 4.864 0 40 IJAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 15545422 GZMZIXIPEWUUCK-UHFFFAOYSA-N 444.559 4.536 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 15579261 LLFIEBOHIVQVRM-QKYXPGDISA-N 444.325 4.606 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1 16022466 QRCPQLAKTVDKJJ-UHFFFAOYSA-N 438.593 4.519 0 40 IJAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N(C)CC(=O)Nc1ccccc1Cl 16589553 WZPAVKHNWJDGIP-GOSISDBHSA-N 435.955 4.505 0 40 IJAB C[C@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1ccccc1Cl 18524617 DCLMCRLOFOHOPD-ZDUSSCGKSA-N 428.897 4.838 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)c(C)c1 19132685 XYVOEZWKEUSDQB-FUMNGEBKSA-N 446.542 4.505 0 40 IJAB Cc1cccc(CN2CCC[C@@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)n1 19236193 VIRBOBNXBYOXGG-NDEPHWFRSA-N 442.607 4.802 0 40 IJAB COc1ccc(CC(=O)N2CCCC[C@H]2c2nc(C)ncc2-c2ccncc2C)cc1F 19239709 OZFVNFFYGFVQIT-QFIPXVFZSA-N 434.515 4.599 0 40 IJAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@@H](NC(=O)c2ccc(OC3CSC3)cc2)C1 19461684 CHZHIOCLOCKBJA-QHCPKHFHSA-N 447.604 4.869 0 40 IJAB Cc1nc(C)c(C(=O)N2CC[C@@H](c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N4)C2)s1 19559984 RGTHZKPPZGCCAA-IJEWVQPXSA-N 441.523 4.530 0 40 IJAB COc1cc(CN2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc(OC)c1OC 19564997 GHLSAEHOYLYXBV-UHFFFAOYSA-N 447.482 4.874 0 40 IJAB COCC(=O)N1CCc2sccc2[C@@H]1c1ccc(NCc2ccc(F)c(F)c2)cc1 19592930 RRGNMBMVRKWYEO-QHCPKHFHSA-N 428.504 4.759 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)nnc2c1-c1ccccc1 21006156 YICZPWKPVPWVFX-UHFFFAOYSA-N 441.413 4.517 0 40 IJAB O=C(CN1CCN(CCCc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22356612 UVXNKHKCIDQTGT-UHFFFAOYSA-N 439.909 4.548 0 40 IJAB Cc1ccc(OCCNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 23028333 ZJGCBGVNLOEDDQ-QHCPKHFHSA-N 436.939 4.705 0 40 IJAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)no1 23649359 FNIUGBRTHZJALU-AWEZNQCLSA-N 447.944 4.615 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1 25576797 SKSPUQUIWLYCRK-HXUWFJFHSA-N 442.972 4.694 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCC[C@H]1c1cccs1 26225347 UHAAHPZCTQZONF-INIZCTEOSA-N 430.624 4.783 0 40 IJAB COc1cccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OC(C)C 32087757 HHRDBIGSYPCVCQ-CQSZACIVSA-N 427.892 4.544 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)[C@H]1CC(=O)N(c2ccccc2[C@@H](C)CC)C1 32960945 XWASFGNBWZOBTF-FPOVZHCZSA-N 449.595 4.739 0 40 IJAB CCc1ccc(NC(=O)c2sc(=S)n3c2nc(O)c2cc4c(cc23)OCO4)cc1 33251540 FLCLVNFZOJINJJ-UHFFFAOYSA-N 425.491 4.527 0 40 IJAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)c2ccccc21 33665061 WVCKNFVQUIKNOZ-OCKHKDLRSA-N 441.459 4.614 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](NC1CCN(Cc2ccccc2)CC1)c1ccccc1 35278944 CTZZGJNTPVEDDJ-HHHXNRCGSA-N 443.591 4.938 0 40 IJAB Cc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2csnn2)c1 35311146 JKTHCPZNJIPTHJ-HSZRJFAPSA-N 448.592 4.679 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2C)cc1 38771560 VSKNJBXRTUISSR-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4cccc(C)c4)c3)o2)cc1 39766348 HAIGHJLIKPBDIA-UHFFFAOYSA-N 428.448 4.558 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc(C(N)=O)cc1 45231696 CTSQNHFAVYXDCA-CQSZACIVSA-N 446.507 4.654 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1 57317147 CRDHRRSTWVQORZ-UHFFFAOYSA-N 437.584 4.813 0 40 IJAB Cc1ccc(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(F)cc34)CC2)c(C)c1 67288150 RDVMRUDYVJFJRQ-UHFFFAOYSA-N 446.570 4.943 0 40 IJAB O=S(=O)(c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1)N1CCCCC1 71761870 RSCFDJNBDHMUJG-UHFFFAOYSA-N 443.516 4.689 0 40 IJAB Cc1nc([C@H]2CCCN2Cc2ccc(O)cc2)nc2c1CCC(=O)N2CC1CCCCC1 72378164 SBMARNSEKXOQKN-HSZRJFAPSA-N 434.584 4.687 0 40 IJAB O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 77177415 SFPFRFLKNLOFOK-MRXNPFEDSA-N 433.512 4.754 0 40 IJAB C[C@H](Cc1nc(-c2ccccc2)no1)NC(=O)CCCSc1nc2ccccc2s1 89904308 BAHMWNMOKJZLSA-OAHLLOKOSA-N 438.578 4.966 0 40 IJAB C[C@H](Cc1cccs1)C(=O)Nc1ccccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1 96011781 BZQYVHIFEWGOOC-SJORKVTESA-N 429.586 4.987 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(C)cc3Cl)n2)cc1F 98211450 VESJPDHPNHCBEC-UHFFFAOYSA-N 440.862 4.953 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C3CCC3)c3nccs3)CC2)cs1 100223487 AZTAZPRVTUWISD-FCEWJHQRSA-N 431.627 4.707 0 40 IJAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3ccncc3)CC2)on1 100739114 OBQVSFXWHZLUGF-IZAXUBKRSA-N 433.556 4.916 0 40 IJAB CC(C)Oc1ccc(CN[C@@H](c2cc(O)n3nc(-c4ccccn4)cc3n2)C(C)C)cc1 100744464 WFGLONACUPIZEB-RUZDIDTESA-N 431.540 4.771 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)S(C)(=O)=O 113963223 QOUJIJUBDUZRSK-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220674001 BCGMRFDDFFNCKD-SFHVURJKSA-N 445.368 4.575 0 40 IJAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)cc(OC)c3OC)N21 222659958 UOYDCFULGWUGNR-DOPJRALCSA-N 448.386 4.841 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223194271 YLYDPQNEPCBXKF-VWLOTQADSA-N 432.539 4.535 0 40 IJAB COc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1C(C)C 223304268 ACXCIDSFPYOKOG-AWEZNQCLSA-N 426.376 4.929 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223326105 QMRZIHJEGKQHSH-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223361147 YMBGNPLSXCAEBA-LJQANCHMSA-N 437.367 4.542 0 40 IJAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223396292 ZYVMYCPKCZXFHP-RPWUZVMVSA-N 426.545 4.751 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223834971 IBJPLNQCPKBQHT-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)n1C 224490302 QPTWXGGPJZZBGH-OALUTQOASA-N 427.371 4.668 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C 224492175 DMWPMDBCEGXYBR-PMACEKPBSA-N 441.398 4.977 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224492964 XOPJSIXSLAQTIS-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB Cc1cc(C(=O)NCc2cccc(F)c2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224498087 YSPLDJJYHMEZSB-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NCC(C)C)cc1 224730121 FJQSKAUEJZVQAA-QHCPKHFHSA-N 445.003 4.861 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1 225012118 ZZDUSEITBQVDFG-IBGZPJMESA-N 428.598 4.613 0 40 IJAB O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1CCOCc1ccccc1 247706043 DXKZNQKDLRKXJK-YIPNQBBMSA-N 437.539 4.942 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)Cc3ccc(N(C)C)cc3)CC2)n1 257216558 CVBPPQBTRQEESB-AFARHQOCSA-N 443.595 4.546 0 40 IJAB Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCCN(Cc3cccc(-c4ccc(F)cc4)c3)C2)n1 257242752 IDZHDHGSSDJPLX-HHHXNRCGSA-N 446.570 4.847 0 40 IJAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=S)N1 408605181 KVMRUAALOBKXOJ-GOSISDBHSA-N 449.370 4.845 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3)cc2)c(C)c1 408921082 RTRJDKKMWDXUKI-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccncc1 409094542 FQBHCWQTSCQRJB-UHFFFAOYSA-N 435.475 4.746 0 40 IJAB O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3F)C2)cc1 504059539 RLVYCCDDGBWXTR-OAQYLSRUSA-N 431.511 4.820 0 40 IJAB CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)N(CCCc2ccccc2)CC[C@@]1(C)O 514290079 YCLODIIJRHVKEP-SONWIMMPSA-N 428.642 4.800 0 40 IJAB biogenic,in-vitro Cc1ccnc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)n1 514740610 FCEXRLSBDNWLLR-UHFFFAOYSA-N 438.466 4.636 0 40 IJAB COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)c1sc3cccc(F)c3c1C)CC2 558146412 HRFUAXNKZUTPLD-INIZCTEOSA-N 443.496 4.580 0 40 IJAB Cc1cc(N2CCC(c3ccnc(-c4noc(C(F)(F)F)n4)c3)CC2)c2cnccc2n1 585268356 ZTDWEBULMGKTNC-UHFFFAOYSA-N 440.429 4.786 0 40 IJAB C[C@H](CNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(C)(=O)=O)cc1 1624516712 RSLNVYZPIIBLCB-GOSISDBHSA-N 444.556 4.839 0 40 IJAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1 1341146 XKLSLQRIDUZKNN-UHFFFAOYSA-N 438.480 4.519 0 40 IJAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Cl 1405823 JJHCCUWUNLVLPV-UHFFFAOYSA-N 449.157 4.595 0 40 IJAB COc1ccc(OC)c(NC(=O)Oc2ccc(Br)cc2Br)c1 1738510 ZTNICMDPWANSKX-UHFFFAOYSA-N 431.080 4.840 0 40 IJAB CCCCOC(=O)[C@@H](C)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O 1784725 VXMPIKVBOIMHQI-MRXNPFEDSA-N 441.553 4.540 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@@H]1CCCO1 2405552 KJQNSHVGRNBSCR-KXBFYZLASA-N 430.287 4.824 0 40 IJAB Cc1ccc(S(=O)(=O)c2cn(Cc3cc(C)ccc3C)c3ccc(F)cc3c2=O)cc1 2712937 PJTACHDJYBQPJX-UHFFFAOYSA-N 435.520 4.947 0 40 IJAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)Nc1ccccc1)C1CCCCC1)OCO3 6446631 LZONZQPYIOAHKX-UHFFFAOYSA-N 435.549 4.789 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1[C@H](C)c1ccccc1 6552213 SBWGPQXTQPEJJW-GOSISDBHSA-N 446.576 4.907 0 40 IJAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 8605028 JFGFUPJONIKORY-UHFFFAOYSA-N 429.441 4.898 0 40 IJAB O=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2C1 8977268 JTABWPNPHMGUAC-UHFFFAOYSA-N 448.569 4.901 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1 8983216 FZTVOOPKUIYCCM-UHFFFAOYSA-N 448.573 4.988 0 40 IJAB Cc1cc(C)cc(-n2c(SCc3cn4c(C)cc(C)nc4n3)nc3ccccc3c2=O)c1 9144395 XGWSJWZECQPBSV-UHFFFAOYSA-N 441.560 4.954 0 40 IJAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9254708 SUSBLTWKESXEBV-KRWDZBQOSA-N 440.927 4.872 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)no1 9255595 MTQXWGVWOYSOLI-UHFFFAOYSA-N 435.867 4.956 0 40 IJAB CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 9328247 VUVDOICIFLLTDF-ZDUSSCGKSA-N 446.935 4.557 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2c2ccccc2)cc1 9730170 UPJVIHGQECANOL-UKILVPOCSA-N 432.495 4.635 0 40 IJAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1cccc(Cl)c1N1CCOCC1 9906977 VSXCIWFYMQIVMS-UHFFFAOYSA-N 431.920 4.620 0 40 IJAB COc1cc([C@@H]2CC(=O)c3c(C)nc(Nc4ccc(C)cc4)nc3C2)cc(OC)c1OC 10156585 IGMLWBCRLQNKNW-INIZCTEOSA-N 433.508 4.776 0 40 IJAB CCC[C@@H](C)NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10372320 HIQXXEDFWIFZDF-CQSZACIVSA-N 443.396 4.878 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccc(Cl)cc1)OC2=O 12274616 DSKIWVJAHXRBSE-NRFANRHFSA-N 435.863 4.833 0 40 IJAB COc1cc(C(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)cc(OC)c1OC 12418542 HAMFRAXZKJCKLD-RVCSHAMNSA-N 429.516 4.740 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccccc1OCc1ccc(F)cc1 12557531 IVGWQKFUWWBPCY-UHFFFAOYSA-N 434.511 4.514 0 40 IJAB O=C(c1cc(-c2nc3ccsc3c(=O)[nH]2)n(Cc2ccccc2)c1)c1cc(F)ccc1O 12612066 OJKPEXXSDVUMRE-UHFFFAOYSA-N 445.475 4.577 0 40 IJAB CCc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2C)cc1 12636626 FUPIAWVJYLUIPK-OAQYLSRUSA-N 436.581 4.712 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1cccc(C)c1 12868325 KSDCSVHASQPYMA-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCOc3ccccc3C)c2)c1 13098970 WDVJCNLFDQUKEY-UHFFFAOYSA-N 438.549 4.820 0 40 IJAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc4n3CCCCC4)c2C)cc1 13114839 ACHPDHCNZKSMEM-UHFFFAOYSA-N 438.597 4.649 0 40 IJAB Cc1cc(C)cc(-c2nn(CN3CCC[C@@H](c4nnc5n4CCCCC5)C3)c(=S)o2)c1 14250401 LLWSPYKEBRYEIC-GOSISDBHSA-N 438.601 4.644 0 40 IJAB Cc1cccc(C)c1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)CC1=O 15922045 GAXKFBIVWXXHRB-NRFANRHFSA-N 446.595 4.819 0 40 IJAB Cc1ccc(C2=N/C(=C\c3ccc(/C=C4\N=C(c5ccc(C)cc5)OC4=O)cc3)C(=O)O2)cc1 16292162 ITMHYEJEVYXAMJ-MPKYGIEOSA-N 448.478 4.992 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)sc2c1 16321471 KZULZSVZYZOXPS-UHFFFAOYSA-N 439.349 4.688 0 40 IJAB CCCC(=O)N1N=C(c2ccc(OCC)cc2)Sc2c1nc(CC)n2C(=O)CCC 16777682 YRLGRLHDOPMFHH-UHFFFAOYSA-N 428.558 4.885 0 40 IJAB Cc1ccn(CCC(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c34)CC2)n1 19238046 VVZGLXKQLUAWAI-UHFFFAOYSA-N 449.477 4.666 0 40 IJAB Cn1c(=O)cc(Oc2cccnc2)c2cc(NC(=O)c3cccc(OC(F)F)c3)ccc21 19289722 KCJGGJMCBLPHSD-UHFFFAOYSA-N 437.402 4.580 0 40 IJAB COc1ccc(-c2n[nH]cc2CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc1 19461039 YPYRZFKQVOHZNC-UHFFFAOYSA-N 433.600 4.792 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)c3cn4ccc(C)cc4n3)c2)cc1 19690673 MYTUJDYSCGFMRF-XMMPIXPASA-N 426.520 4.999 0 40 IJAB COc1ccccc1N(Cc1coc(-c2ccccc2)n1)S(=O)(=O)c1ccc(F)cc1 21378077 VHBAPNRPAUQTTO-UHFFFAOYSA-N 438.480 4.885 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 22278504 GCMDBZFGRPGRPG-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc2c1CCN(Cc1ccccc1)C2 23153740 UCSASLFJPRTDGD-UHFFFAOYSA-N 434.561 4.962 0 40 IJAB O=C(c1ccccc1SCc1cn2ccccc2n1)N1CCN(c2ccccc2)CC1 23882586 LNZGWQUHFLVTEP-UHFFFAOYSA-N 428.561 4.589 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)NCc1c(C)nn(-c2ccccc2)c1C 25393995 HPTLXYRMTNHVRL-UHFFFAOYSA-N 447.564 4.711 0 40 IJAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(-n2ccnc2)nc1 25572774 XFLWDCGBIWHNHA-FQEVSTJZSA-N 441.922 4.964 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)cc1 26090042 RRPFDEMWFPISPQ-UHFFFAOYSA-N 427.938 4.831 0 40 IJAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NC[C@H](c1cccs1)N1CCOCC1 29843202 ANQYZIWKGLBVNK-UKINESCASA-N 444.906 4.623 0 40 IJAB O=c1nc(-c2ccco2)c2nc(N3CCCC3)sc2n1Cc1cccc2ccccc12 32615554 NVOLPIWZGZTPSY-UHFFFAOYSA-N 428.517 4.915 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(F)c(C(N)=O)c2)c(C)c1 33064482 UGGDYWHASFNGDU-UHFFFAOYSA-N 428.467 4.646 0 40 IJAB C[C@@H](NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21)c1ccc2c(c1)OCCCO2 39743660 JLAODRRQHGDDDC-QGZVFWFLSA-N 444.487 4.504 0 40 IJAB O=C(CCC(=O)c1ccc(Cl)s1)OCc1cc(=O)oc2cc(O)c(Cl)cc12 40160322 NFNVHPWUMFVVQJ-UHFFFAOYSA-N 427.261 4.573 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1 44880691 HKYBBGIKCSPZGA-LJQANCHMSA-N 441.531 4.552 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 57293313 LOJAIJUUGFOBLH-VWLOTQADSA-N 428.511 4.882 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccccc3C(=O)c3ccccc3)n[nH]2)c(OC)c1 57412913 JITSWJAMABLWSG-UHFFFAOYSA-N 427.460 4.577 0 40 IJAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc(Cl)ccc1Cl 58151986 ADCNZZNMGBTQLE-UHFFFAOYSA-N 432.273 4.773 0 40 IJAB Cc1cc(NC(=O)C2CCN(C(=O)c3cc4c(s3)CC[C@@H](C(C)(C)C)C4)CC2)no1 58482084 QULXOGPPRZFIHS-QGZVFWFLSA-N 429.586 4.686 0 40 IJAB O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCO[C@@H](c3ccccc3)C2)c(Cl)c1 69951117 QJKGMEVFTUFXCG-GOSISDBHSA-N 436.726 4.771 0 40 IJAB CCO[C@H]1C[C@@H](NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)C12CCCCC2 72311489 KBVFPSVMNKQEIV-RPBOFIJWSA-N 448.607 4.936 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)C[C@H](C)n4ccnc4)C3)noc2n1 72390245 YMXFLSNPSVPFOJ-LSDHHAIUSA-N 449.477 4.919 0 40 IJAB COc1cccc2cc(/C=C(\Cl)c3nnc(C(=O)NCc4ccccc4)s3)oc12 96930501 OIKSFWXNLLOCBA-WJDWOHSUSA-N 425.897 4.960 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)c1 108897419 UFOWVZDMFWWUJT-XQQXVUDOSA-N 426.582 4.659 0 40 IJAB CC1(C)COC(CCCC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(F)cc2)OC1 139439854 ICBDENTVWHDYNX-OAQYLSRUSA-N 441.499 4.942 0 40 IJAB in-vitro CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 222934668 BNBIJJZSWSNIRF-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@H](C)CC)cc1 223067188 IKXDHRWQRYVJNB-QZTJIDSGSA-N 430.976 4.613 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223548396 VPUQSYBUXIYSFI-HXUWFJFHSA-N 445.003 4.712 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cccc(Cl)c2C)cc1 223606066 DYUSORXZKPZRBJ-UHFFFAOYSA-N 449.016 4.849 0 40 IJAB Cc1cc(C(=O)N(C)Cc2ccc(F)cc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224091253 ZVIYGQPQOPVSSY-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 224623255 MBIDSVWVWKXXBL-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1cccc(Cl)c1 224631654 NTTXAVPZXIUHGH-UHFFFAOYSA-N 442.968 4.777 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 224695974 FDJWILRAXJIREO-KRWDZBQOSA-N 446.563 4.674 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224765742 JYRYUYJFEVJKAU-XMMPIXPASA-N 442.575 4.908 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225160557 JSGIGNXZWWMZKD-FQEVSTJZSA-N 445.003 4.978 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 225382016 HYXPYFNNPACEHT-DLBZAZTESA-N 449.016 4.773 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 225656760 XUJKSDGFLFTOOB-AUSIDOKSSA-N 428.548 4.543 0 40 IJAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1 257238598 HLTHMIZQPPNVPP-KCZVDYSFSA-N 441.641 4.820 0 40 IJAB Cc1cc(Nc2ccccn2)cc(C2CCN(C(=O)CCCN3CCCCCC3)CC2)n1 257342507 ZOZPDFUKLSNHRB-UHFFFAOYSA-N 435.616 4.891 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]12 408680783 GOVWIHZGJGPGRB-LXGCGDOSSA-N 443.330 4.748 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1C(C)C 408694394 FRLLJAXACPOCKF-UHFFFAOYSA-N 438.549 4.549 0 40 IJAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1Cl 409006353 IZGPXMHBVWJPEN-UYRXBGFRSA-N 445.924 4.561 0 40 IJAB O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@H](c3ccccc3F)C2)cc1 504059537 RLVYCCDDGBWXTR-NRFANRHFSA-N 431.511 4.820 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)CS(=O)(=O)Cc1ccc(-n2cccn2)cc1 517189137 ILSQKQHFYINTMX-UHFFFAOYSA-N 439.581 4.673 0 40 IJAB COc1cc(Cl)cc2cc(C(=O)N(C)[C@@H]3CCC[C@@H](Oc4ccccc4)[C@@H]3O)oc12 585273499 QCMASPMSNVZVKA-DBXWQHBBSA-N 429.900 4.528 0 40 IJAB Cc1ccc(COc2ccc(C[C@@H](C)NC(=O)c3cccc4ncnc(O)c34)cc2)cc1 1143591355 HOZBERKYIFOQCC-GOSISDBHSA-N 427.504 4.584 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(C)c2)c1C 871298 XTGLRSIZWPUENM-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)NCc1ccc(Cl)cc1 2653144 WZPWMZNTXCTZTI-UHFFFAOYSA-N 445.906 4.666 0 40 IJAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2703997 XAUNASNMQONHLX-HSZRJFAPSA-N 445.446 4.782 0 40 IJAB CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2F)cc1 3024807 GRIWXNGWYVJUOX-UHFFFAOYSA-N 426.513 4.680 0 40 IJAB Cc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1C 3317670 KGMQJYVGQTYFCX-UHFFFAOYSA-N 439.541 4.784 0 40 IJAB Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 4574483 PWXIGFBSWXPZRS-IRXDYDNUSA-N 442.581 4.949 0 40 IJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@H](n4cnc5c(=S)nc[nH]c54)C(=O)[C@@]3(C)CC[C@@H]21 4994490 FWLPCAYFJYCDIM-XTHUUODCSA-N 434.565 4.774 0 40 IJAB COc1ccccc1CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 5688289 HYVDZFKEKMWRRR-QHCPKHFHSA-N 427.548 4.733 0 40 IJAB O=C(NCc1cccc(Cl)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 6144500 PKVSJLCECKEANK-BUHFOSPRSA-N 426.925 4.683 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)Cc1ccccc1N1CCOCC1 8133173 BSKAJVRWTLRACS-NRFANRHFSA-N 429.564 4.649 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C(C)C)cc2)n2nc(CCCO)nc2N1 8437218 OYJJOAYMAOURSO-DEOSSOPVSA-N 445.567 4.562 0 40 IJAB Cc1cc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c(C)n1C1CC1 8721131 VNWFMODYNSZCPX-UHFFFAOYSA-N 435.597 4.591 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1 9209443 KIXOQLCUOMHEKT-RBUKOAKNSA-N 449.511 4.886 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(Cl)cc1 9225710 NFSFNTUYIDJGSI-QHCPKHFHSA-N 438.911 4.959 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238241 SHWDVGJZZXFRIT-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1 9308372 KPUDUSMHOYRVNA-UHFFFAOYSA-N 445.548 4.767 0 40 IJAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 9425932 CLLXHDYYNOMGRD-BAEXCKCRSA-N 442.298 4.567 0 40 IJAB Cc1ccc(Cn2nc(C)c(NC(=O)COCc3cc(-c4cccs4)on3)c2C)cc1 9436413 OATFXODQCUDPSZ-UHFFFAOYSA-N 436.537 4.728 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1 9508072 GNSKIDAAGLEPNO-RDJZCZTQSA-N 428.583 4.613 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](NCc2ccc(N3CCCC3=O)cc2)c2ccccc2)c1 9516067 DACFGUSXZCEOQX-AREMUKBSSA-N 427.548 4.900 0 40 IJAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N[C@H](c1ccccc1)c1cccs1 9580426 UQGVRUUVPVDYBT-QFQXNSOFSA-N 448.588 4.952 0 40 IJAB COc1ccc(-n2c(SCCC(N)=O)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl 11330078 BIPBREOLIHNZDG-UHFFFAOYSA-N 444.988 4.861 0 40 IJAB Cc1cc(Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)on1 12614043 FVHGRKNBEOFWMP-UHFFFAOYSA-N 426.567 4.517 0 40 IJAB Cc1occc1-c1nn(CN2CCN(c3ccccc3)CC2)c(=S)n1-c1ccccc1 12645707 KQFVWPOLZBDIPO-UHFFFAOYSA-N 431.565 4.751 0 40 IJAB COc1ccc(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(OC)c1OC 12793138 BJVKWGBRMRJYHF-QGZVFWFLSA-N 448.519 4.798 0 40 IJAB CNC(=O)c1ccc(CN(Cc2ccco2)c2nc(C(F)(F)F)nc3ccccc23)cc1 12855509 WQWFXQMVNVGIDG-UHFFFAOYSA-N 440.425 4.808 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Cc1c[nH]c3ccccc13)CC2 13098857 YKXVDGLONVLHKC-RUZDIDTESA-N 432.545 4.963 0 40 IJAB Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)cc1 13138052 CSLKWLMPNIRDTK-HHHXNRCGSA-N 448.632 4.969 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(F)cc1 13512429 DPAKARYADMFANU-UHFFFAOYSA-N 438.484 4.714 0 40 IJAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cccnc2Nc2ccccc2F)c1C 13525273 IWYUMZLCLNFMDP-MRXNPFEDSA-N 439.487 4.630 0 40 IJAB Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@@H]3c1ccco1 13573593 JKEVFVJHGYDXNW-OAQYLSRUSA-N 426.432 4.596 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1Cc1ccco1 13804014 SBJJKOPNAQQODC-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 14024190 QMYWDFVLCXVYIA-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB COC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(OC)cc2)cc1 14250366 LGKFZMHSSXCRFL-UHFFFAOYSA-N 447.896 4.728 0 40 IJAB CC(C)OCCCn1c(SCc2ncc(Cl)n2C)nc2cc(Cl)ccc2c1=O 15755159 GSEPSIKHKLGNLG-UHFFFAOYSA-N 441.384 4.544 0 40 IJAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)cc2C)c2n[nH]c(=S)s2)c1 16769559 LBVAZQNKSLYMBP-UHFFFAOYSA-N 430.555 4.612 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3c(F)cccc3F)nc12 16838752 TXRACNXIKUQKNL-UHFFFAOYSA-N 441.459 4.834 0 40 IJAB COC(=O)c1ccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1 19450326 HCLIGMFEVCIQPC-UHFFFAOYSA-N 445.567 4.525 0 40 IJAB CNC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)CCc2ccccc2)C1 19591438 DXXUQQKVZWEQGK-AREMUKBSSA-N 432.589 4.555 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC(c3ccc(C(=O)Nc4nccs4)cn3)CC2)cc1 19708415 STLHPVZMSXNYDL-UHFFFAOYSA-N 448.592 4.783 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20111593 HVLKIPUXJKUCQL-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB Cc1ccc(-c2cc(C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)c3ccccc3n2)cc1 22203301 SFQJXLCFECYHKR-UHFFFAOYSA-N 440.528 4.780 0 40 IJAB CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 22273919 ISQNAKKSLGQJNN-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CC(C)c1nnc(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)n1C1CC1 24836321 XRQDHAJSSUEOQU-KRWDZBQOSA-N 432.977 4.703 0 40 IJAB COc1cn(-c2ccccc2)nc1C(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 25737476 ACMQCJOKEJHPHC-UHFFFAOYSA-N 447.516 4.561 0 40 IJAB Cc1ccc2c(C)c(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCN(C)CC3)oc2c1C 27662211 VVYWHXKACDQDDQ-JOCHJYFZSA-N 439.987 4.730 0 40 IJAB Cc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)N1CCCCC1 28649453 IKBJVGJJQMIHJG-UHFFFAOYSA-N 448.588 4.689 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1 33499656 LPFJJVCYFDAOQH-UHFFFAOYSA-N 449.576 4.754 0 40 IJAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]2CSCN21 35374479 BJMYFYDEORNQRJ-CHQSNSNVSA-N 440.568 4.814 0 40 IJAB CN1CCC(NC(=O)c2cc(-c3ccccc3)nc3onc(-c4ccc(F)cc4)c23)CC1 36618360 CCNNDWMPVDJHRL-UHFFFAOYSA-N 430.483 4.520 0 40 IJAB CCc1cccc(C)c1NC(=O)Cn1c(C)ncc(-c2nc(-c3ccccc3)cs2)c1=O 49409952 GULARDGTABKRRX-UHFFFAOYSA-N 444.560 4.852 0 40 IJAB CCc1ccc([C@H](NCC(=O)Nc2ccccc2C(=O)NC2CC2)c2cccc(F)c2)cc1 58171270 CDNSFURZMGJEGQ-SANMLTNESA-N 445.538 4.598 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 68797867 BTZGOXZMZOMTOX-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1 72353820 PJSWFDOIXYIANG-HXUWFJFHSA-N 438.572 4.703 0 40 IJAB CCc1nccn1CCC(=O)N1CCC[C@H](c2cc(Cc3cccc(F)c3)cc(C)n2)C1 72354064 MKYDZMJLJNFLKA-QFIPXVFZSA-N 434.559 4.675 0 40 IJAB Cc1ccc([C@H]2C[C@H]2C(=O)N(C)C2CCN(C(=O)[C@H]3C[C@H]3c3ccc(C)s3)CC2)s1 89656360 XSICOPGTPYACDA-NMLBUPMWSA-N 442.650 4.783 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 102834383 AYHWQUXYGANDNB-RCRDTURJSA-N 449.780 4.937 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 222900300 FLLLXSXIAXZEPG-INIZCTEOSA-N 434.552 4.530 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 223118840 UOKNPPJVWGQGAX-ZWKOTPCHSA-N 448.966 4.970 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223149821 PBIDGNDAKUWALF-GOSISDBHSA-N 427.759 4.743 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223263237 BZZVMNYZUKBZHR-SANMLTNESA-N 444.575 4.670 0 40 IJAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223356150 AUNYOGROIAMFQM-MHZLTWQESA-N 444.575 4.542 0 40 IJAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)c(C)cc21 223357890 LLQZPZSTDCKOPU-UHFFFAOYSA-N 440.546 4.875 0 40 IJAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223368097 SMLPYZXPZXENJS-HHHXNRCGSA-N 444.575 4.998 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 223817552 ZCSQUZFYXDLGSE-NRFANRHFSA-N 434.939 4.582 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223830845 XZJDNWSLOCOUSX-GOSISDBHSA-N 445.003 4.960 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 223887417 ASJHQHFKHBLNNR-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 224166103 WFHQKXIWWMQCOQ-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224391927 IKYFJMQWJQFRQK-QFIPXVFZSA-N 430.951 4.888 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)ccc21 225076576 PSMFZIAROJNCEK-UHFFFAOYSA-N 443.572 4.894 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225553377 ROABTVVNDZJJGR-SFHVURJKSA-N 433.017 4.824 0 40 IJAB O=S(=O)(NCc1cccnc1-c1ccsc1)c1ccc(Cl)c(C(F)(F)F)c1 225649290 YNFSZERTEXQAGO-UHFFFAOYSA-N 432.876 4.961 0 40 IJAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H]1c1cccs1 245237328 JROIOXMOKUJDTF-OFVILXPXSA-N 431.561 4.533 0 40 IJAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257258100 KSKNDLUYYLFMOU-QGZVFWFLSA-N 448.473 4.954 0 40 IJAB O=C(N1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2)C1)C1(Cc2ccccc2)CCOCC1 257270189 MTCNWKNWKVRMRG-JOCHJYFZSA-N 447.554 4.961 0 40 IJAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2ccccc2OCc2ccc(C(=O)O)cc2)S1 260775008 ORCLPLOAOKBYGB-ZGNKEGEESA-N 445.544 4.948 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)c1 408545773 OCKPQMOLFRFONG-UHFFFAOYSA-N 441.018 4.711 0 40 IJAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O 408642192 DSEYIWRNVNLJED-SFHVURJKSA-N 447.318 4.551 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408665707 WEANJAFQPJRTQF-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 408688161 WGLAEAVKVCFKJU-MOPGFXCFSA-N 439.309 4.547 0 40 IJAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCC3)c3c(CC)cccc23)C1=O 409125718 JZMPSRGJETVODH-MOSHPQCFSA-N 439.581 4.709 0 40 IJAB O=C(Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2)c1cccn(Cc2ccccc2)c1=O 520646253 NRNUOFPFRGWYEV-FQEVSTJZSA-N 441.556 4.878 0 40 IJAB Cc1csc(C(=O)N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1Cl 579857514 ZQDKMRZDNQDPJP-UHFFFAOYSA-N 431.867 4.719 0 40 IJAB O=C1NCCCc2ccccc2CN(C(=O)c2ccccc2Cl)CCOc2ccccc21 643561816 BFUXGFTYMMQGCV-UHFFFAOYSA-N 448.950 4.737 0 40 IJAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)CCc2ccc(C(F)(F)F)cc2)nn1 1775975918 QHULJSQMSQPSGI-DFNIBXOVSA-N 434.506 4.922 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c(C)cc3c(C)cc(C)cc3n12 877218 IPTHTXQRNZGOHS-UHFFFAOYSA-N 448.548 4.715 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1 878124 UBDAZSBQOMHZKR-UHFFFAOYSA-N 444.560 4.563 0 40 IJAB Cc1cccc2cc(CN(CCc3ccccc3)C(=O)NCc3ccccc3)c(=O)[nH]c12 1378224 DWOIIVRVDLKQLO-UHFFFAOYSA-N 425.532 4.791 0 40 IJAB O=C(NC[C@H](O)c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1 2119754 IPSYELIPXCQDCR-QHCPKHFHSA-N 425.463 4.986 0 40 IJAB biogenic COC(=O)[C@](O)(c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F 2322791 JFVJSYGTSHAJNU-MRXNPFEDSA-N 437.201 4.560 0 40 IJAB COc1ccc(OC)c(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)c1 2335548 RBVHBAUCZGWOQO-UHFFFAOYSA-N 446.507 4.663 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1 2400098 PJNJORAXVUOWAG-QHCPKHFHSA-N 429.447 4.729 0 40 IJAB COc1ccc(-c2nnc(SCc3cc(=O)n4c(-c5ccccc5)csc4n3)o2)cc1 2618433 XPHPPTAYDNJWCT-UHFFFAOYSA-N 448.529 4.774 0 40 IJAB CCN(CC)CCCNC(=S)Nc1c(C)nn(Cc2cccc(C(F)(F)F)c2)c1C 2793927 GFOLFBVOVRYGBA-UHFFFAOYSA-N 441.567 4.585 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccccc3)cs2)c1 3480827 WXBWDTKMWHBERL-UHFFFAOYSA-N 449.985 4.746 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(=O)sc3c2)c1 3653765 AKKNFZJTHYAXMN-UHFFFAOYSA-N 439.514 4.507 0 40 IJAB CCCCCN1CC(=O)N2C[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 4082833 IVETUHWCHAECJQ-ZBLYBZFDSA-N 429.564 4.698 0 40 IJAB biogenic C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@](C)(C(=O)O)[C@@H]1C[C@H]1Nc2ccccc2C1=O 4707572 YUEVLHIQVRSRGA-FRRSJZAGSA-N 425.569 4.748 0 40 IJAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 5944544 PBBMZPKKLXNVAL-UHFFFAOYSA-N 447.560 4.987 0 40 IJAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 8683896 UEPXTNPQLNINOS-WAPJZHGLSA-N 425.897 4.653 0 40 IJAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 8869516 NPSVSROYFOWBFX-QHCPKHFHSA-N 439.467 4.633 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O 8875074 LPJPCQLCOLZJRL-UHFFFAOYSA-N 434.275 4.566 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc([C@@H](C)Oc3ccccc3F)o2)c1 9050416 XZVHXUYGFYQDID-KGLIPLIRSA-N 429.473 4.671 0 40 IJAB O=C(CCC(=O)c1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)o1 9062128 KRTAYSFJSSUKBS-UHFFFAOYSA-N 440.459 4.591 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Nc2ccc(F)cc2)c1 9126595 VKTZMTFHSNZQHE-UHFFFAOYSA-N 443.500 4.694 0 40 IJAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9288693 HQUNVWLBFQGUKT-INIZCTEOSA-N 436.870 4.702 0 40 IJAB CN(Cc1cccs1)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1 9315571 RBHJHEDHAFHFML-UHFFFAOYSA-N 427.595 4.714 0 40 IJAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 9348856 KFVIWBDZPNJCRU-FQEVSTJZSA-N 431.517 4.869 0 40 IJAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 9409022 NNUZTDKXRCJVAJ-VWLOTQADSA-N 441.487 4.766 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)cc2)CC1 9469113 AECZLAXBESFNIA-UHFFFAOYSA-N 432.549 4.951 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C/c1ccc(Cl)cc1 9540168 FXJVWHVTKHAHOJ-JXMROGBWSA-N 430.932 4.626 0 40 IJAB O=C(/C(=C/c1ccc(-c2ccccc2Cl)o1)c1nc2ccccc2[nH]1)N1CCOCC1 9583524 ITUSDRFGKCHIEH-OBGWFSINSA-N 433.895 4.876 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 9670361 ILGNEVZWFWBERT-GFCCVEGCSA-N 425.851 4.514 0 40 IJAB O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 9714900 VUFVFQPYPYHGND-UHFFFAOYSA-N 445.472 4.628 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)N[C@H](c1ccc(F)cc1)c1cccs1 9779172 SPQSLSVAMSZJTD-HXUWFJFHSA-N 442.516 4.605 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)c1 10356836 FDTNRFJXYXPSBS-UHFFFAOYSA-N 449.576 4.644 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)n1 11766034 SOLVNABCFAGNQN-UHFFFAOYSA-N 429.112 4.510 0 40 IJAB COc1cccc2c(C)cc3nnc(SCC(=O)Nc4ccc(C)c(Cl)c4)n3c12 11903261 YXAXVCCPBKJKII-UHFFFAOYSA-N 426.929 4.892 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12781458 ZSFCYNDPKJTURC-PDGQHHTCSA-N 426.263 4.877 0 40 IJAB O=C(Nc1ccc(I)cc1)c1ccc(OCc2cscn2)cc1 13006177 YMSYXAMENQIUMQ-UHFFFAOYSA-N 436.274 4.579 0 40 IJAB O=C(OCc1c(F)cccc1Cl)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 13015856 GSMQCKKRIHXZBH-UHFFFAOYSA-N 427.646 4.689 0 40 IJAB CCN(CC(=O)Nc1ccccc1OC)c1ncnc2cc(-c3ccc(F)cc3)sc12 13110164 CVRBHAPHHUZTQA-UHFFFAOYSA-N 436.512 4.971 0 40 IJAB O=C(/C(=C/c1ccccc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCC1 13117681 IDJWAJOPBWDHFL-XDJHFCHBSA-N 427.529 4.815 0 40 IJAB CN(C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 13648392 ASZAYCLHSNDYBS-UHFFFAOYSA-N 449.359 4.852 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 13842147 YPQKHBRAHAJHRB-UHFFFAOYSA-N 430.961 4.649 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 13981479 NKSNSRQGPVWDPQ-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 15230372 RMOVFYFDKAOTRU-UWVJOHFNSA-N 446.334 4.805 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Cl)c1)N(CCCn1ccnc1)C3=O 15671149 JBKZGEXEYKLAIV-NRFANRHFSA-N 433.895 4.587 0 40 IJAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3ccccc3)no2)sc2c1CCCC2 16683086 MKAHNAFFUGYFCU-UHFFFAOYSA-N 439.537 4.815 0 40 IJAB O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)C1(c2ccc(F)cc2)CCCC1 16807986 OBIPGTMNUQDPIM-UHFFFAOYSA-N 440.828 4.669 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)c2ccc(F)c(Cl)c2)c1C 19558488 NNBKONNJPZCYSO-GOSISDBHSA-N 443.910 4.584 0 40 IJAB COc1ccc(CN2CCC[C@](Cc3ccccc3-c3cccnc3)(C(=O)N(C)C)C2)cc1 19579510 IASHWTSKCHURHT-MUUNZHRXSA-N 443.591 4.670 0 40 IJAB Cc1cccc(CC(=O)N2CCC[C@H]2c2ccc(C(=O)NCc3ccc(F)cc3)c(C)n2)c1 19709336 VEUCTPYTXGNUGT-VWLOTQADSA-N 445.538 4.674 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CCc2ccccc2)ncc1C(=O)Nc1ccccc1 19755843 ITYCJCLNVRTIGQ-HSZRJFAPSA-N 428.536 4.724 0 40 IJAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC[C@@H](C)C3)c2c1 20381554 JIAXTVOTLIYPRM-OAHLLOKOSA-N 430.957 4.966 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)s1 21243275 XTPKUGZWBKYWIR-UHFFFAOYSA-N 440.550 4.540 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OC(=O)CN3C(=O)CSc4ccccc43)c2n1 25721232 LMHFDSQWGWWMEJ-UHFFFAOYSA-N 433.316 4.894 0 40 IJAB CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 26780372 UZTVHCSUSVUYEY-RUZDIDTESA-N 438.656 4.958 0 40 IJAB O=C(c1ccc(Cl)cc1Cl)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 27756046 WLIWQKSANXLCQH-SFHVURJKSA-N 448.371 4.976 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1nn(Cc2ccccc2F)cc1Br 28305079 DGHJEGKDPXJWIM-UHFFFAOYSA-N 438.684 4.747 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(C)cc3)on2)N2CCCCC2)cc1OC 32622325 GJYPDJNOWRYBRB-JOCHJYFZSA-N 449.551 4.624 0 40 IJAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1OC 32740485 RQGPPCPNAWBIED-UHFFFAOYSA-N 448.338 4.934 0 40 IJAB COc1cccc([C@@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N(C)C)c1 32983604 NNDTUBCMPUASKR-GOSISDBHSA-N 431.330 4.545 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCCc2ccc(Cl)cc2)cc1 33141742 VNPWJVKIYZRLAH-UHFFFAOYSA-N 448.997 4.508 0 40 IJAB CCCCOc1ccc(/C=C2/N=C(c3ccccc3Br)OC2=O)cc1OC 33502538 OLZJKHMEYYZVOA-SFQUDFHCSA-N 430.298 4.981 0 40 IJAB Cc1cc(C(=O)Nc2ccc(-n3ccc(C)n3)cc2)c2c(C)nn(Cc3ccccc3)c2n1 36616065 YSMNJXXVXMGLKQ-UHFFFAOYSA-N 436.519 4.843 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2cc(C)ccc2OC)C1 44803725 DFHUNCRNILALON-SFHVURJKSA-N 434.540 4.591 0 40 IJAB CC(=O)c1ccc(N2CCN(Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)c(F)c1 57386200 KKFBXVGAHAXRJJ-UHFFFAOYSA-N 431.511 4.603 0 40 IJAB COc1cccc([C@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)c1 57486768 CEHWAXWRRSKPEI-HNNXBMFYSA-N 436.899 4.745 0 40 IJAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC[C@@H]1C1CCCCC1 58014212 YCOLRFGJPVFMJR-HXUWFJFHSA-N 439.021 4.700 0 40 IJAB Cc1ccc(N2CCN(c3c(C(=O)N4CCCC4)cnc4ccc(F)cc34)CC2)c(C)c1 67287975 UJALLCNLVCTSNQ-UHFFFAOYSA-N 432.543 4.553 0 40 IJAB COc1ccc(NC(=O)CSc2ncnc3c(-c4cccc(F)c4)c[nH]c23)cc1OC 71328164 BOYNDGDXMHXGJK-UHFFFAOYSA-N 438.484 4.512 0 40 IJAB COc1ccc(CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 71768742 DVECSNCBNPOJBO-UHFFFAOYSA-N 438.530 4.536 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)CCCc1ccccn1 72370480 XZNAUMADZZMNCT-HXUWFJFHSA-N 449.620 4.945 0 40 IJAB CCOC(=O)c1cc(Cl)cc(Br)c1NC(=O)COc1ccc(C)cc1 84798495 WYVXGOHQMDPWKZ-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 113936939 SDTCYOVWVRXCKU-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB COc1ccc(OC[C@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)cc1 218874545 BGMQMMCCSIPGBM-HNNXBMFYSA-N 436.346 4.544 0 40 IJAB CCOc1ccc(CCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1OCC 219281076 JCXZOXYCDLXNBB-UHFFFAOYSA-N 443.931 4.779 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220566368 NISOFSBNXSHFPF-SFHVURJKSA-N 428.476 4.506 0 40 IJAB CC[C@@H](C(=O)N1CCCc2ccccc21)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220705089 DEAIFBSHLMYNQD-SFHVURJKSA-N 441.380 4.517 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742753 SSTVSNHSUBANDL-GOSISDBHSA-N 441.018 4.944 0 40 IJAB Cc1cccc(N(CCCC(=O)NCCCc2ccc(C(C)C)cc2)S(C)(=O)=O)c1C 222638191 CQIDCWCTPHGEAO-UHFFFAOYSA-N 444.641 4.722 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@H](C)C(=O)NC(C)(C)C 222701026 DPJZRBSDFUPPHY-LJQANCHMSA-N 445.003 4.976 0 40 IJAB C[C@H](NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C)c1ccc(F)cc1 223109322 BWZLWPFJCPCYMH-RYUDHWBXSA-N 429.289 4.511 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 223424877 SVYVPJKHRQOAFY-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 223968457 NETGTLDMOVARMH-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224242681 FCTBICFLIDBPGZ-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 224405939 RNHIANGKCPOLEB-QHCPKHFHSA-N 440.559 4.688 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224516065 VRYRQVREHZPDNT-IBGZPJMESA-N 425.331 4.619 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 224742493 SIPUVUMKFUJXPS-NRFANRHFSA-N 426.626 4.789 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1c(Cl)cccc1Cl)S(C)(=O)=O 224927965 HCKABAAWKJSTBS-HNNXBMFYSA-N 437.433 4.872 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 225274732 JFBKWJOHQUBAFZ-QHCPKHFHSA-N 428.548 4.662 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 225642403 ARWQDIWBCVCTSY-XMMPIXPASA-N 434.967 4.577 0 40 IJAB CCOCc1ccc(C(=O)N2CCO[C@H](c3cc(Nc4ncccc4C)cc(C)n3)C2)cc1 257206920 BFMIEINJXIYPQF-DEOSSOPVSA-N 446.551 4.587 0 40 IJAB CC1(C(=O)N2CCC[C@H](Cc3ccc4ccncc4c3)CC2)CCN(c2ncccn2)CC1 257232396 GKSIQTLQNDOSQG-NRFANRHFSA-N 443.595 4.503 0 40 IJAB CN(C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccnc3ccccc23)C1)C1CCCCC1 257295614 QZEBGQFXRGOIOZ-FQEVSTJZSA-N 431.584 4.742 0 40 IJAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 408604138 SVZZDGDRPRVAEU-XDHOZWIPSA-N 442.562 4.872 0 40 IJAB O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1c(-c2ccccc2)cc2ccccn12 408637065 WVVVWXFGZMZQSF-UHFFFAOYSA-N 443.934 4.791 0 40 IJAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 408702878 JIFCMCJZVXJIJR-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB O=C(CSc1n[nH]c(COc2ccccc2F)n1)Nc1cccc(Cl)c1Cl 409385074 IWBJBPSECYHXHE-UHFFFAOYSA-N 427.288 4.560 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2ccc3c(c2)CCC=C3)c2cccc(S(C)(=O)=O)c2)cc1 513611724 OBHDPOVQRQEWEV-RUZDIDTESA-N 431.557 4.877 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@H](O)c2ccc(-c3ccsc3)cc2)c1 575609710 FHSVYBBYHFSLHE-IBGZPJMESA-N 432.339 4.650 0 40 IJAB CC(=O)N1CCCCCCN(CC2(O)CCN(c3ccccc3C)CC2)Cc2ccccc21 643568933 UKNCAHFJKZOTQW-UHFFFAOYSA-N 449.639 4.755 0 40 IJAB O=C(N[C@@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1-c1ccc(C(F)(F)F)cc1 675589682 JFTABZXZUKEEMZ-LJQANCHMSA-N 430.470 4.893 0 40 IJAB CC(C)c1ccc(-n2cnnc2SCC(=O)Nc2ccc(Oc3cnccn3)cc2)cc1 1136259916 PJRQPLLSMZAMQN-UHFFFAOYSA-N 446.536 4.704 0 40 IJAB Cc1ccc2nc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(C)cc2c1 1088533 VYHBCBOHZQIGIL-UHFFFAOYSA-N 425.579 4.622 0 40 IJAB COc1cc2c(cc1OC)[C@@H](C)N(C)c1c-2c(OC(C)=O)cc2cc(OC)c(OC)cc12 1590938 XJWYPZIESLCUIY-CYBMUJFWSA-N 437.492 4.977 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccc(OC)cc1 2451284 KZQQYLZFZFXQDN-UHFFFAOYSA-N 446.960 4.675 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 3051671 RNLLNRRVVLVDMN-UHFFFAOYSA-N 435.936 4.674 0 40 IJAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1ccc(OC(F)F)cc1 3525746 UNHKCLGBZALDJX-UHFFFAOYSA-N 445.281 4.877 0 40 IJAB O=C1CCC[C@H]1Sc1nnc(-c2ccccc2Br)n1Cc1ccccc1 3562232 WDHYURHLYXECEF-GOSISDBHSA-N 428.355 4.970 0 40 IJAB CCCCCn1c(=S)[nH]c2cc(C(=O)Nc3cc(OC)ccc3OC)ccc2c1=O 3631164 RHHFZHQBCBHCPK-UHFFFAOYSA-N 427.526 4.519 0 40 IJAB CCCCCOC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 4003917 MQGRWPHCKCMKFT-PDIWNELESA-N 444.553 4.558 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21 8712838 MFOFIFAPUVXWJE-KRWDZBQOSA-N 436.533 4.718 0 40 IJAB Cc1nc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1Br 8831055 AQHVUIGDDMSORT-XVNBXDOJSA-N 445.169 4.986 0 40 IJAB O=C1CCc2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc2N1Cc1ccccc1 8840639 KCGVSQANOQVWAG-UHFFFAOYSA-N 444.915 4.759 0 40 IJAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccccc32)cc1 8927859 NZGWNHRQQORXMR-HHHXNRCGSA-N 429.516 4.710 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2C)cc1 9097264 WBRBLQAWOWYXDH-UHFFFAOYSA-N 429.473 4.588 0 40 IJAB CCCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC[C@@H]2C)ccc1C 9126228 KJIARKFHSBAYOM-SFHVURJKSA-N 430.570 4.599 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cn1 9245179 QDJPGSVAANMSFW-HNNXBMFYSA-N 445.144 4.544 0 40 IJAB Cc1ccccc1CCNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 9535314 QUBCSEHKQUCPKL-UHFFFAOYSA-N 446.931 4.561 0 40 IJAB CCN(Cc1cccs1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9586022 YPCMSETYWNUURA-UHFFFAOYSA-N 437.594 4.964 0 40 IJAB COc1ccc(Cc2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)cc1OC 9662001 IELRRAREQSDWNR-UHFFFAOYSA-N 442.544 4.911 0 40 IJAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3nc(N)cc(=O)[nH]3)cc2)cc1 9716108 OAEMPDJGDSCADK-UHFFFAOYSA-N 438.553 4.563 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1 10314970 YTTKMOGOTJACQD-UHFFFAOYSA-N 449.576 4.644 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)c2ccccc2)cc1 12323056 ZTMFXTXHUFHTCW-UHFFFAOYSA-N 426.538 4.780 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCc3noc(-c4ccc(OC)cc4)n3)o2)cc1 12522873 YQLXMUZLAHVSCN-UHFFFAOYSA-N 437.525 4.934 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)SCc2cc(OC)c(Br)cc2OC)cc1 12909424 WWLHFKOXTYSRQK-GFCCVEGCSA-N 440.359 4.735 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1 13026554 RVUCAOJTWWMTRS-QHCPKHFHSA-N 436.483 4.874 0 40 IJAB COc1ccc(NC(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1OC 13609674 KHEDXJJALDLHJV-UHFFFAOYSA-N 433.512 4.795 0 40 IJAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 14087797 VCEHDQSNUHMZOL-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB O=C(OC[C@@H]1CC1(Cl)Cl)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 15354704 TTWWFGDBKCAKTB-HNNXBMFYSA-N 440.282 4.991 0 40 IJAB CSc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 16742439 VDRWRFKEQCCOCR-FQEVSTJZSA-N 442.968 4.665 0 40 IJAB CC(C)(C(=O)N1CCC(c2ccc(-c3ccc(C(N)=O)cc3)cn2)CC1)c1ccccc1F 19687839 KCHDXHWFBHZPCA-UHFFFAOYSA-N 445.538 4.670 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2F)N=C(Nc2nc3ccccc3o2)N1 19891113 FDGFXJOSVYWKIJ-JOCHJYFZSA-N 441.466 4.992 0 40 IJAB Cc1ccc(N(CC(=O)N(C)C2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 20494192 DNXZWUCCKZDJGL-UHFFFAOYSA-N 434.989 4.553 0 40 IJAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1 23968477 HAKTZKMNLBEGMX-UHFFFAOYSA-N 445.544 4.717 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)c1)[C@H]1CCCO1 25904543 JPEJSBOJYBCZQL-FYYLOGMGSA-N 432.545 4.654 0 40 IJAB Cc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)cc1 27663288 MVSMTUZFSQFDGV-RUZDIDTESA-N 439.471 4.565 0 40 IJAB CCOc1ccccc1N(Cc1nc2n(n1)CCCCC2)C(=O)Nc1ccc(OC)cc1 28527989 ISGNJZBTQGTJSH-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(C)cc3)on2)N2CCCCC2)cc1OC 32622327 GJYPDJNOWRYBRB-QFIPXVFZSA-N 449.551 4.624 0 40 IJAB CC(C)Cn1c(SCC(=O)N[C@@H](C)c2ccc3ccccc3c2)nc2ncccc2c1=O 32893441 WTGGPTDIJCJPCR-KRWDZBQOSA-N 446.576 4.570 0 40 IJAB COc1cccc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)c1 33424810 HSLQBFJEWMHVSS-UHFFFAOYSA-N 433.533 4.991 0 40 IJAB CC1=C[C@@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 35442824 WCKBYFAZLOLOFU-BJLQDIEVSA-N 428.552 4.980 0 40 IJAB biogenic,in-vitro O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1)c1c[nH]c2ccccc12 35453990 YGYUQNNEPBSYJN-UHFFFAOYSA-N 446.532 4.898 0 40 IJAB O=C(c1ccc(COc2ccc(OC(F)(F)F)cc2)o1)N1CCO[C@@H](c2ccccc2)C1 36352668 UQXTWYXXLKPRHN-OAQYLSRUSA-N 447.409 4.971 0 40 IJAB CSc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)cc2)cc1 40133766 CZEPHZPICOTWHU-KRWDZBQOSA-N 425.575 4.873 0 40 IJAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 57313047 YQRNJFTYOVNYAG-UHFFFAOYSA-N 434.546 4.706 0 40 IJAB C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 57713349 IDTRETYEYJRGPY-AUUYWEPGSA-N 437.883 4.840 0 40 IJAB COC(=O)c1cccc(CSc2nnc(-c3sc4ncccc4c3N)n2C2CC2)c1 64370089 IHXHMUVBPTUENP-UHFFFAOYSA-N 437.550 4.551 0 40 IJAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5cccc(F)c5)c(=O)c4c3C)n2)c1 67260290 DGZWQHMKDYCRQQ-UHFFFAOYSA-N 432.480 4.979 0 40 IJAB Cc1cccc(Nc2cccc([C@@H]3CCCN3C(=O)Cc3ccc4nc(N)sc4c3)n2)n1 72375557 LDQMVUQEGUICAW-IBGZPJMESA-N 444.564 4.627 0 40 IJAB COc1ccccc1Cc1noc(C2CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1 77191380 OUDQBFQOZGCKDB-UHFFFAOYSA-N 433.295 4.607 0 40 IJAB CC(=O)N(c1nc(CN2C[C@H](C)Oc3cc(C)c(Br)cc32)cs1)C1CC1 79051236 HOUNTSMLTYRVOM-LBPRGKRZSA-N 436.375 4.517 0 40 IJAB Cc1cc2nccc([C@H]3CC[C@H](CNC(=O)c4sc(-c5ccccn5)nc4C)CC3)n2n1 100159426 JHACVXVOFOBWKE-HDICACEKSA-N 446.580 4.568 0 40 IJAB Cc1ccccc1OC[C@H](C)NC(=O)COc1ccc2ccccc2c1Br 218907047 ALXCWSYLUFAZQI-INIZCTEOSA-N 428.326 4.873 0 40 IJAB CC[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccc(C)c(C)c1 219969826 YAMNPIUVXQIIQY-QHCPKHFHSA-N 428.598 4.500 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223791946 FUWPKTRQDUSFAD-SFHVURJKSA-N 428.960 4.503 0 40 IJAB Cc1cc(C(=O)N(C)Cc2cccc(Cl)c2)ccc1NS(=O)(=O)c1ccccc1 224088565 ROKYSJKHHSEFDY-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB O=C(NCc1cccc(Cl)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224103133 ANBFQARRDYHFRS-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@@H](C)C(=O)NCC(C)C 224133580 WHWIKBLLKDKMST-NRFANRHFSA-N 438.612 4.861 0 40 IJAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224513651 CRRBAZSFVZSILR-RBUKOAKNSA-N 427.371 4.843 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1 224537503 NJAISNAINMIDEB-UHFFFAOYSA-N 426.563 4.917 0 40 IJAB COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1C(C)C 224574744 NISKVRLNPMQPPD-UHFFFAOYSA-N 449.960 4.651 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 224668784 DAFRWRBOLJQULB-OAQYLSRUSA-N 426.626 4.789 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c(C)c1 224670675 KZZBTBIUWKISNI-IBGZPJMESA-N 442.987 4.812 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1C 225033737 DIBNJDDSOKERQA-DEOSSOPVSA-N 436.596 4.939 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225072991 HQVQUVVNJFVIMF-OAQYLSRUSA-N 433.017 4.907 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccc(OC(C)C)cc2)cc1 225404119 VUXBXFSCAWIMOT-BWAHOGKJSA-N 446.547 4.895 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225524187 IWYGHKQRSDFTMJ-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 225587266 ZAPPGPROMKOMRT-XMMPIXPASA-N 434.967 4.577 0 40 IJAB COC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)ccc1OCC(C)C 225777237 PFZZFVAFTDAGAD-UHFFFAOYSA-N 445.943 4.848 0 40 IJAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCC[C@H]3c3cccs3)C2=O)cc1C 245237510 LKAXNIXBZBZXJO-NVQXNPDNSA-N 445.588 4.955 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257221214 DNZVEIMWSGEMDX-QFIPXVFZSA-N 445.910 4.748 0 40 IJAB CCOc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1NC(=O)CC 408696522 BYJNDYDIRBZMBA-UHFFFAOYSA-N 438.549 4.502 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409075488 WENRLCXHJMTQCI-VBEHJTROSA-N 431.897 4.517 0 40 IJAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)C1=O 409122775 BNOCLUFVXCTGOV-STZFKDTASA-N 439.581 4.736 0 40 IJAB CCSc1ccc([C@H](C)NC(=O)NC[C@H](O)COc2cccc(C(F)(F)F)c2)cc1 509542081 LVGCLCWRROIDGE-YOEHRIQHSA-N 442.503 4.618 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccncc2)cc1 663934 QJBVTEFDQVLBEI-ROUUACIJSA-N 435.597 4.773 0 40 IJAB COc1cc(Br)c([C@H](C)NC(=O)c2cccc(Br)c2)cc1OC 668025 UBRQJRNYSGYVLV-JTQLQIEISA-N 443.135 4.720 0 40 IJAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1 884220 CRYVPNMIADEVKM-RBUKOAKNSA-N 436.478 4.957 0 40 IJAB O=C1c2c(C(F)(F)F)cc(C(F)(F)F)nc2C[C@@H]2c3[nH]c4ccccc4c3CCN12 1385046 IVWIEIAXWFJPRF-CQSZACIVSA-N 425.332 4.896 0 40 IJAB Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1 1440417 POAWWHUADGALTO-UHFFFAOYSA-N 426.851 4.979 0 40 IJAB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](C(=O)C(F)(F)F)C[C@]4(C)[C@H]3CC[C@@]21C 1684993 DEMBSTKGTUKIOV-DWWRNGIHSA-N 428.491 4.887 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3cccs3)c3nc4ccccc4nc23)cc1C 8871055 GVSVCCNBEXZJEY-UHFFFAOYSA-N 448.573 4.726 0 40 IJAB COCCOc1cc(-n2nnnc2-c2ccc(Cl)c(Cl)c2)c(Cl)cc1Cl 8888119 MVIHMHUYCAHRSD-UHFFFAOYSA-N 434.110 4.968 0 40 IJAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)sc2c1 8904312 DIQYRYNGEMAQOW-UHFFFAOYSA-N 440.333 4.517 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccccc3OC)s2)cc(OCC)c1OCC 9346267 FQIVYEGYMGSTSQ-UHFFFAOYSA-N 443.525 4.662 0 40 IJAB COc1cc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(F)cc2)cc(OC)c1OC 9429798 BQEUJZRIHFRANW-UHFFFAOYSA-N 449.434 4.877 0 40 IJAB Cc1ccsc1CN(C(=O)c1oc2c(C)c(C)ccc2c1C)[C@H]1CCS(=O)(=O)C1 9431317 HVFZHGSAZSNGLL-KRWDZBQOSA-N 431.579 4.557 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12 9435711 BSCKQVNIMWJVRT-UHFFFAOYSA-N 440.908 4.820 0 40 IJAB COc1ccc(-c2csc(NC(=O)CSc3ccc4c(c3)OCCCO4)n2)cc1 9503337 JWSNUMCJSPNDMB-UHFFFAOYSA-N 428.535 4.711 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)c1C 9550390 AGRZLPDFIDRZDC-UHFFFAOYSA-N 433.533 4.772 0 40 IJAB CC(C)n1nccc1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 9588442 KVHUVZMNOKKTSK-UHFFFAOYSA-N 434.359 4.622 0 40 IJAB O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc(S(=O)(=O)NCc2ccco2)c1 9609805 CVEFVGSPVGLZNO-UHFFFAOYSA-N 432.501 4.677 0 40 IJAB COc1cc2c(cc1NC(=O)COC(=O)CCC(=O)c1cccs1)oc1ccccc12 9631203 OEGGJYFITVDBLZ-UHFFFAOYSA-N 437.473 4.801 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1nc(-c2ccccc2)cs1 9712310 ZUNIWRSCTCZJEO-AWEZNQCLSA-N 448.577 4.918 0 40 IJAB CCc1cc(=O)oc2cc(OCc3nc(-c4cccc(Br)c4)no3)ccc12 10199030 ACYUVPAEAFPCHU-UHFFFAOYSA-N 427.254 4.747 0 40 IJAB CCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 10233152 XKKZRMOIOVRMEB-DEOSSOPVSA-N 448.563 4.696 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1SC 11119252 DTFCKYLCEQNRLR-UHFFFAOYSA-N 438.574 4.785 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccccc1 11666675 AYRFJQUKJWQLHI-QHAWAJNXSA-N 449.304 4.500 0 40 IJAB Cc1nc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)sc1-c1nccn1C 12547931 ILRCMQPSLKPPLP-UHFFFAOYSA-N 440.532 4.957 0 40 IJAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@@H]1CC[C@H]2CCCC[C@@H]2C1 12567843 ORVFSAGTVMLGGL-BZUAXINKSA-N 427.595 4.662 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)c2ccccc2C)o1 12636552 QLHAFTHHVBREHG-OAQYLSRUSA-N 438.553 4.585 0 40 IJAB Fc1ccccc1N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 12639742 HSESLNJSMFYIJE-UHFFFAOYSA-N 425.920 4.872 0 40 IJAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl 12784328 KHFUXUSPVZCMDR-SNVBAGLBSA-N 438.340 4.618 0 40 IJAB O=C(CCc1nc(-c2ccco2)no1)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 12891502 ULJVMQLECQRTCO-JOABDTNPSA-N 425.488 4.676 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@H](C)c4ccccc4)c(C)c13)CCC(C)(C)O2 12900279 KVBYWCFONLWKIF-MRXNPFEDSA-N 435.520 4.634 0 40 IJAB biogenic C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)c3ccc(Br)cc3F)n2)C1 12992933 GKOJTPOVIRBUCF-RYUDHWBXSA-N 426.355 4.775 0 40 IJAB COC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CC[C@H](C(C)(C)C)C2 13963948 LLMPSUPZGYBNLV-ZDUSSCGKSA-N 431.554 4.955 0 40 IJAB CC(=O)N(c1nc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cs1)c1ccc(F)cc1F 15216195 ZUZDKPZMOPFEDW-ZDLGFXPLSA-N 439.443 4.759 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc(-c3cccc(Br)c3)no2)c1 16352304 DPIRPXSUFKAAJM-SFHVURJKSA-N 444.329 4.853 0 40 IJAB CC1CCN(C[C@]2(C)COc3c(Br)cc(Br)cc3C2=O)CC1 16609172 DUKBVCZXYXQIDA-QGZVFWFLSA-N 431.168 4.525 0 40 IJAB Cc1nc2ccc(C(=O)OCC(=O)N[C@H](Cc3ccccc3)c3ccccc3)cc2nc1C 19298428 YBTAMHCAQPQGMG-XMMPIXPASA-N 439.515 4.504 0 40 IJAB CC[C@@H](C(=O)N1CCC[C@H](c2cc(C(F)(F)F)n3nc(C)cc3n2)C1)c1ccccc1 19500539 HAMCEKZTNBTNSW-ZWKOTPCHSA-N 430.474 4.956 0 40 IJAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)c4ccc(F)cc4)C[C@H]23)cc1 19557646 JZFSAKUPIUMQQL-ZONZVBGPSA-N 444.550 4.965 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1 19568808 MRDJVMPVBIMBDZ-INIZCTEOSA-N 433.430 4.716 0 40 IJAB CCOCc1ccc(C(=O)N2CC[C@@H](c3nc(N(C)C)ncc3-c3ccc(F)cc3)C2)cc1 19695082 CUFAAASDGJVVPO-OAQYLSRUSA-N 448.542 4.515 0 40 IJAB CCN(CC)[C@H]1C[C@@H](c2ccccc2NC(=O)Cn2nnc3ccccc32)O[C@@H](C(C)C)C1 19712197 HSBITIONGYKGMK-WVQWTBLQSA-N 449.599 4.657 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4ccccc43)cc2Cl)cc1 19932329 XMJUMLOMXIPHHD-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCC1)C1=C(c2ccccc2)SCCO1 20729666 YUENKPMBMHUVFH-HXUWFJFHSA-N 428.985 4.725 0 40 IJAB Cc1cc(C(=O)Nc2ccccc2NC(=O)c2ccc(Cl)cc2)c2c(C)nn(C)c2n1 24641872 FBAMCPBMTFRGJK-UHFFFAOYSA-N 433.899 4.743 0 40 IJAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1Cl 25027636 PYKWRFNBEIDQRP-JTQLQIEISA-N 426.851 4.766 0 40 IJAB O=C(Cc1csc(-c2ccccn2)n1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 26364664 XWNLTAJTQIBXHB-INIZCTEOSA-N 436.562 4.570 0 40 IJAB O=C(CSc1nnc(-n2cccc2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 28534718 QREJOOMVSONYEA-UHFFFAOYSA-N 427.892 4.581 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)no2)cc1 32611512 IUTCORUQDXWUOV-UHFFFAOYSA-N 443.459 4.826 0 40 IJAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 34690380 HHMZRVSFRKYCJU-QMMMGPOBSA-N 442.151 4.606 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1cccc(OCc3ccccn3)c1)CC(O)=N2 36354816 FSCJPMXGCYBQDE-SFHVURJKSA-N 446.898 4.722 0 40 IJAB Cc1nn([C@@H](C)c2nn3c(-c4cc(Cl)ccc4F)nnc3s2)cc1Br 36359953 OKUNXQVWZMZHRF-QMMMGPOBSA-N 441.717 4.522 0 40 IJAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)Nc1ccc2c(c1)OCCO2 40119042 RTIHLRKLQPRJOX-UHFFFAOYSA-N 428.897 4.986 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)c1 40140152 NVRFFTGSKSYEPM-UHFFFAOYSA-N 429.270 4.832 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(C)c1 46078715 MPSXSGODWWFPLB-UHFFFAOYSA-N 428.488 4.627 0 40 IJAB Cc1ccc([C@H](NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2cccs2)cc1 57289788 PPMHBSOESOCOKT-QFIPXVFZSA-N 437.956 4.608 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)[nH]n2)cc1 72331239 LIOUGVFMCDNWSL-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB COc1cc2c(cc1CN1CCC[C@H]1c1ccc(Nc3ncccc3C)cn1)OCCO2 72353196 JFGKIXDKESOQJL-NRFANRHFSA-N 432.524 4.646 0 40 IJAB COc1ccccc1CN1CCCc2c(C)nc([C@H]3CCCN3C(=O)c3ccccc3)nc21 72373833 MQCYOMUJYFKWAL-HSZRJFAPSA-N 442.563 4.724 0 40 IJAB O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)N(CCO)[C@@H]1CCc2ccccc21 79019704 BKGVWSUEBADYPE-WBBHLRKXSA-N 434.561 4.508 0 40 IJAB Cc1nc(COc2ccc(/C=C/C(=O)N3C[C@@H](O)C[C@@H]3C3CCCCC3)cc2)cs1 89712488 BRMMAOJSBBUIRK-IKQDHGQISA-N 426.582 4.586 0 40 IJAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1cc(Cl)ccc1Cl 95947618 UUKQEBNTQYHROF-CXUHLZMHSA-N 439.295 4.599 0 40 IJAB Cc1nc(-c2nc(C(=O)NCc3ccsc3)c3ccccn23)cn1Cc1ccccc1 96155184 VWFBTRFOKAYAMQ-UHFFFAOYSA-N 427.533 4.546 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3c(C)noc3C)CC2)on1 100743824 NYSUAKBTWIGGDJ-HDICACEKSA-N 437.544 4.872 0 40 IJAB O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1Cl 102068562 SMYSKMXYRSIGPB-KFMSBCHRSA-N 430.287 4.748 0 40 IJAB COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(OC)c1 106724241 LSOFXVWCPWYPCB-MFOYZWKCSA-N 434.311 4.703 0 40 IJAB CC[C@H](C(=O)Nc1ccc(OC2CCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 219123144 LAIISBJELVHLNJ-HSZRJFAPSA-N 444.597 4.808 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 222635510 IHEDEPCRVDGRQO-CQSZACIVSA-N 425.381 4.557 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 222962464 UDUZSSLMLOVHEX-IBGZPJMESA-N 439.408 4.780 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 223063581 KWECTSYNNYYGFF-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CCC(CC)NC(=O)c1cc(N(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224347885 DBYGWHPIXZFOSZ-UHFFFAOYSA-N 429.369 4.737 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224485395 DHRSMUWLAKBRIM-JOCHJYFZSA-N 440.653 4.769 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224553927 UOYQAXLWRFIWNR-UHFFFAOYSA-N 428.485 4.668 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224816990 LIDIVBJCOAKGAE-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC3CCCC3)cc2)cc1Br 224887656 PAAAMGZBWQCNMQ-UHFFFAOYSA-N 440.359 4.604 0 40 IJAB O=C(NC[C@@H]1CCCO1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224949891 MMYRIVXIIVLBKO-INIZCTEOSA-N 427.298 4.680 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 225123088 DYQNRQBFUBZWTP-RTBURBONSA-N 430.589 4.699 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225312655 NWPZLKMRORBDQS-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1 225320123 SCXVKZHYDFGRJX-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 225572439 LHULVIOWJUWOFT-VWLOTQADSA-N 446.616 4.782 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(OC(C)C)cc2)cc1 408603101 FFYGEPVQZSLKQV-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccccc1Cl 408661236 FBIBZGDDZYPQPM-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 408706305 ZMXPJPZHHRWIBI-UHFFFAOYSA-N 449.787 4.509 0 40 IJAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)c1 409159890 VSGDQBJTUCEDAJ-VXLYETTFSA-N 437.546 4.575 0 40 IJAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1cccc(Cl)c1Cl 409384411 BAHHXJSHIYBWAR-UHFFFAOYSA-N 428.272 4.825 0 40 IJAB O=C(N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1)c1cc2ccc(Cl)cc2[nH]1 517296866 IAYCGHRTOGHFHQ-IBGZPJMESA-N 449.860 4.934 0 40 IJAB Cc1ccc(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)c(C)c1 585265799 RSUCHNNAKFKXKT-UHFFFAOYSA-N 431.536 4.830 0 40 IJAB COc1ccc(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)cc1OC 648114 XAVRGPIGLZVXJH-AWEZNQCLSA-N 431.554 4.637 0 40 IJAB Cc1c(Cl)cccc1NC(=S)NC(=O)COc1ccc(Br)cc1Cl 676717 WXZOBMSYSVRBTD-UHFFFAOYSA-N 448.169 4.956 0 40 IJAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3)c3ccc4ccccc4c3)n2)cc1 867593 QMSLQFSEDJNYMN-UHFFFAOYSA-N 435.487 4.867 0 40 IJAB COc1ccc(-c2csc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)n2)cc1OC 2265128 GAOULVFWXBIMGZ-UHFFFAOYSA-N 447.969 4.536 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1 2704590 BUIJHMWAWLDVTF-QHCPKHFHSA-N 427.456 4.561 0 40 IJAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C2=O 3280572 UVQLZGFGPPUDBI-APBUJDDRSA-N 446.762 4.722 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nncn2-c2ccccc2)c2ccccc2)c1 3340611 XWZBKKPQVRMWJQ-JOCHJYFZSA-N 428.517 4.942 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1 8831606 WIBRVDBKIYBHTA-OAHLLOKOSA-N 443.638 4.687 0 40 IJAB COc1ccc(N2C(=O)CN(c3ccccc3OC)C(=O)[C@@H]2/C(C)=C/c2ccccc2)cc1 8876520 KEYURPTXUUETJX-GHZVVNKJSA-N 442.515 4.556 0 40 IJAB biogenic CCN1C(=O)c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2Oc2ccccc21 9134538 CTWWGERVVYULJO-UHFFFAOYSA-N 448.475 4.737 0 40 IJAB CCOc1ccc([C@@H]2CCCN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1 9155839 PUORSTWFSIQIMC-VWLOTQADSA-N 444.531 4.971 0 40 IJAB O=C(Nc1ccccc1Cl)[C@@H]1Sc2nnc(-c3ccccc3)n2NC12CCCC2 9189639 IQEZOKBLHAWKIA-KRWDZBQOSA-N 425.945 4.568 0 40 IJAB biogenic Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1cccc(N(C)C)c1 9254456 HXUSICPKPRQSJU-UHFFFAOYSA-N 443.956 4.768 0 40 IJAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 9445316 DEUGMTQAEDGVLM-MRXNPFEDSA-N 441.578 4.626 0 40 IJAB CCCCc1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1 9708850 LAWFFICCTHZNKI-UHFFFAOYSA-N 434.544 4.547 0 40 IJAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CN2CCCCC2)cc1 10369212 JWKBDHVHFPHYKD-UHFFFAOYSA-N 441.575 4.897 0 40 IJAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc4cc(OC)ccc4o3)cs2)c1 10883678 MRWIIPIBZJOGGY-UHFFFAOYSA-N 442.518 4.611 0 40 IJAB CCCOc1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)nc(C)n1 12226419 SKZFXAIBPVKWPR-UHFFFAOYSA-N 432.933 4.772 0 40 IJAB CC[C@H](Oc1ccccc1C)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241753 XSOKJDMCCYXYKW-YADHBBJMSA-N 430.552 4.834 0 40 IJAB COc1ccc(C(=O)Nc2ccc(N3CCn4c(nc5cccc(Cl)c54)C3)cc2)cc1 12420415 HOSWZHLSEIBSDO-UHFFFAOYSA-N 432.911 4.971 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 12687588 TYPXIWMVRVSFLO-QHCPKHFHSA-N 426.472 4.520 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)c(OC)c1 13027549 RWGTYELFAKCRCT-UHFFFAOYSA-N 448.548 4.761 0 40 IJAB C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 13849568 UNBFMHBPEMSHBO-GFCCVEGCSA-N 437.352 4.993 0 40 IJAB CC[C@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15956233 PQLNJRAYEBABCS-FKIZINRSSA-N 441.524 4.612 0 40 IJAB biogenic COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)cc1 16969521 OUCBXFFZBDSXKM-UHFFFAOYSA-N 440.565 4.651 0 40 IJAB COc1cc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)ccc1OC1CCCC1 19021096 BJYQXBZKIBGPHX-UHFFFAOYSA-N 440.559 4.783 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)c1cccc(F)c1 19400706 RBWMPGWABNAJDZ-NTKDMRAZSA-N 439.481 4.882 0 40 IJAB Cc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 20345396 KJWNPQKVSONNOC-UHFFFAOYSA-N 437.590 4.864 0 40 IJAB CCCOc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 20595486 QMPXQVLDBFABGH-UHFFFAOYSA-N 429.108 4.958 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(C)cc3C)nnc2c1-c1ccc(Cl)cc1 21006167 ZJGXAGLIAYQXAE-UHFFFAOYSA-N 435.915 4.769 0 40 IJAB CCOc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)Cc2c(C)noc2C)cc1 23658750 QKLNTPHPSHCWTG-UHFFFAOYSA-N 434.945 4.735 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 23995319 YYXXTHNBHPEOCL-UHFFFAOYSA-N 434.414 4.509 0 40 IJAB CCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O 28467617 UNWHAGPQEXFYBW-WQRHYEAKSA-N 446.359 4.851 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCCCC3)no2)cc1 32622789 REINJJNRKXUGBF-XMMPIXPASA-N 449.551 4.706 0 40 IJAB c1ccc(-c2[nH]c3ccccc3c2[C@@H](CNc2ccc3nnnn3n2)c2ccccc2)cc1 32871777 HLVBLRPHPSBTAD-NRFANRHFSA-N 431.503 4.912 0 40 IJAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2-c2ccccc2)cc1OCC 32966658 ATMKOMVOUGKSTM-UHFFFAOYSA-N 432.520 4.862 0 40 IJAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(F)cc1 35271032 CHFLSGDPVMJCMB-UHFFFAOYSA-N 427.888 4.858 0 40 IJAB Cn1nc(-c2cccs2)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 35293604 RPIYCQVZIQALNE-UHFFFAOYSA-N 442.588 4.696 0 40 IJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 38753597 FGORFOHFXAPUMR-CQSZACIVSA-N 447.969 4.655 0 40 IJAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc2c(s1)-c1ccccc1CC2 40052679 AWTOAVPUZCWNHC-HNNXBMFYSA-N 425.575 4.750 0 40 IJAB COc1ccccc1CN(CCO)C(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1 48261814 DRJQQYGQJWBIQZ-UHFFFAOYSA-N 429.536 4.630 0 40 IJAB Cc1cc(=O)c(C(=O)N2CCCSc3ccccc32)nn1-c1ccccc1C(F)(F)F 48354909 JLXUKYSUZKOYIU-UHFFFAOYSA-N 445.466 4.702 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(Cl)cc1 57486777 OPUWLJBGGSCHRT-UHFFFAOYSA-N 427.291 4.828 0 40 IJAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1 57584831 CWESYDXAGZOGIO-QHCPKHFHSA-N 434.588 4.682 0 40 IJAB CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 59557232 SQCKVYGATTXYDV-UHFFFAOYSA-N 445.032 4.521 0 40 IJAB Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1Cl 96602165 UCVHTFNYQATWTH-YDZHTSKRSA-N 428.327 4.968 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)/C(=C/Nc2ccc(OC(F)(F)F)cc2)[N+](=O)[O-])cc1 100074162 ZMNPLBNHWMWNOC-SFQUDFHCSA-N 444.431 4.844 0 40 IJAB O=C1[C@@H]2ON=C(c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 104119718 AAFNWWDSESGDRD-UKRRQHHQSA-N 430.074 4.593 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(OC(C)C)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220718413 ISCVWPYNLKQCAJ-IBGZPJMESA-N 438.977 4.619 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C 223257160 JDJMIHHKXYHLJD-MSOLQXFVSA-N 445.401 4.632 0 40 IJAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 223416436 YOOQEDSEJVJLCK-RPWUZVMVSA-N 444.560 4.706 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 224656616 AUOXIDVZVJBPTB-QHCPKHFHSA-N 445.003 4.915 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 224781219 DUHQZUOSARSHNL-UHFFFAOYSA-N 449.016 4.925 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)ccc21 225127908 OETXWOPDNVKRAB-UHFFFAOYSA-N 447.963 4.726 0 40 IJAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 225238565 ORHQTXODLAGPED-HNNXBMFYSA-N 425.916 4.695 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)c1 225477823 ZBQIFPUSTPUKOW-OAQYLSRUSA-N 426.626 4.787 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 225666040 QRYMDDUCFRBPCZ-XMSQKQJNSA-N 428.548 4.543 0 40 IJAB COc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NC(C)C)cc1 225680167 WWTKZKMBCKKJSY-HXUWFJFHSA-N 432.564 4.723 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCC3)n2)C1 226006300 LWEXHHHZWANHIA-HDICACEKSA-N 430.666 4.568 0 40 IJAB CN(C)C(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)CCC2CCCC2)CC1 257215187 CPCKABIGKIMBSM-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB Cc1cccnc1Nc1cncc(C2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)n1 257220783 DMCUQZZPZQIZGY-UHFFFAOYSA-N 440.551 4.744 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260947527 WGKVQCLFPBQZFE-IERDGZPVSA-N 449.016 4.559 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)cc1 408617815 DHLCTQKGGRJDAF-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1F 408678592 SXHPOHMSJAHOIY-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(C)cc3C)n2)c1 408697290 INCRDJFIWWRRIO-UHFFFAOYSA-N 446.482 4.960 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3cccc(OC)c3)nc2-c2ccc(Cl)cc2)cc1 408698007 KXZVVYDAWQWLKO-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408707914 MNNQFZSUDHIYRT-DEOSSOPVSA-N 426.560 4.940 0 40 IJAB O=C(Nc1ccc2nc3c(nc2c1)CCCC3)c1ccc(OC(=S)N2CCCC2)cc1 408973321 ANERSAWSNMFHNT-UHFFFAOYSA-N 432.549 4.520 0 40 IJAB CCCNC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 409210117 IHPCUNCAFWALFT-SXGWCWSVSA-N 439.320 4.816 0 40 IJAB Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1C 409252465 XWSSREPSRVQYQE-HXUWFJFHSA-N 436.577 4.914 0 40 IJAB Cc1ccccc1N(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 409411998 PIDFDYXNQOOWBQ-UHFFFAOYSA-N 434.989 4.683 0 40 IJAB O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 505391359 FCDJICABJOCQLV-UHFFFAOYSA-N 437.499 4.606 0 40 IJAB CN(C)CC(=O)Nc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1 1533505455 NDLZDBXFCSESAX-UHFFFAOYSA-N 439.600 4.799 0 40 IJAB C[C@H]1CCCCN1CCCCNC(=O)N1CCC[C@@H]1Cc1ccccc1Br 1681760915 VGLXLFQPURIPRS-AZUAARDMSA-N 436.438 4.820 0 40 IJAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1C(=O)CCC1=O 639579 BQEKCHZGVRHLCY-JOCHJYFZSA-N 438.527 4.794 0 40 IJAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 687585 ASRMESKZNANELH-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB O=C(NCc1cccs1)c1cccc(Nc2ncccc2C(=O)NCc2cccs2)c1 1361042 XDDOJLNECKOWRU-UHFFFAOYSA-N 448.573 4.808 0 40 IJAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 2290845 KBOZCLCRZSSPPC-UHFFFAOYSA-N 427.895 4.739 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1C 2644658 HVDINPBVNSTDII-UHFFFAOYSA-N 449.507 4.647 0 40 IJAB COC(=O)[C@@H](CCSC)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 3202789 JLRUCXVDXPRLRJ-LJQANCHMSA-N 429.648 4.630 0 40 IJAB CCOC(=O)C1=C2Sc3ccccc3N2C(=O)N[C@]1(c1ccc(C)cc1)C(F)(F)F 3261825 NBCHSAXILYZKAD-FQEVSTJZSA-N 434.439 4.863 0 40 IJAB O=C(COc1cc(Cl)c(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1 3445266 KMKKEDNAVTXIHF-UHFFFAOYSA-N 427.759 4.806 0 40 IJAB CCC(CC)C(=O)Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 8603873 RPMZHBYXJYZBTO-UHFFFAOYSA-N 425.554 4.589 0 40 IJAB COCCOc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 8723198 LZHFIGXZUGLGPF-UHFFFAOYSA-N 430.298 4.645 0 40 IJAB CCOc1cc(C=O)ccc1OCCCSc1nnc(Cc2ccccc2)n1CC 8731819 NWWMVWSWUOYVBZ-UHFFFAOYSA-N 425.554 4.661 0 40 IJAB CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1C 8840977 LQQYEHKMIAJJQG-UHFFFAOYSA-N 444.597 4.828 0 40 IJAB CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 8952691 PKNLXFXHLUZFRI-UHFFFAOYSA-N 441.524 4.792 0 40 IJAB CCN(CC)C(=O)/C(=C/c1ccc(OC(F)F)c(OC)c1)c1ccc(OC)c(OC)c1 9138205 IFNQNDWFHFBXAJ-SFQUDFHCSA-N 435.467 4.723 0 40 IJAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)Oc1ccccc1 9329019 QEXWUJJEVANQTF-DZGCQCFKSA-N 431.587 4.631 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 9427047 IDZHDOWXPUFOJO-UHFFFAOYSA-N 445.563 4.795 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(c3ccccc3C)S(=O)(=O)c3ccc(C)cc3)cc2c1 9431089 VGIDUEWCYAVVQL-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccco1 9468401 RJDMSZKHJFWDJH-UHFFFAOYSA-N 443.425 4.513 0 40 IJAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2F)s1 9593444 HDBXLFYSNFYZKJ-SFHVURJKSA-N 439.443 4.625 0 40 IJAB CCOc1ccc(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1Br 9972162 KLWUCRWIOLOOQX-UHFFFAOYSA-N 434.315 4.668 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCc2ccc(C)cc2)cc1OC 10329702 XYJGVYBBPYMQIX-UHFFFAOYSA-N 446.547 4.556 0 40 IJAB O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1cc(F)c(F)cc1Cl 11027667 ODVWTGQQISNTIG-UHFFFAOYSA-N 426.814 4.590 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)c3ccccc3F)C1)N2 12181827 WVBKIXZPQHNYTJ-FHLIZLRMSA-N 434.506 4.863 0 40 IJAB CC[C@H](Oc1ccccc1OC)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241775 YYWXIDAGBWRCFX-RTWAWAEBSA-N 446.551 4.535 0 40 IJAB CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1)C1CCCCC1 12421582 LDSLVNIHCXGTEH-UHFFFAOYSA-N 442.563 4.801 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)ccc12 12755112 BJYQQSGLQVAHKS-SFHVURJKSA-N 434.473 4.513 0 40 IJAB C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1 12799545 JHSYCDPJYLWCRD-ZDUSSCGKSA-N 441.463 4.536 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(C3CCCCC3)n2N)c2ccccc2)c1 13134604 XAVBKAUKLJQAAY-NRFANRHFSA-N 449.580 4.714 0 40 IJAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1Br 13140910 OFGOESSNASRLLL-UHFFFAOYSA-N 426.376 4.576 0 40 IJAB CC(=O)Oc1ccc(C(=O)Nc2nnc(C(c3ccccc3)c3ccccc3)s2)cc1 13570275 IGEDNXGUIKHBDD-UHFFFAOYSA-N 429.501 4.896 0 40 IJAB CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1 13648364 UAAWXVZDDWJHDC-UHFFFAOYSA-N 448.466 4.564 0 40 IJAB Cc1sc2nc(CN3CCCC3)nc(NCc3ccc(N4CCCC4=O)cc3)c2c1C 14141861 KAEVKEPBQKIZJO-UHFFFAOYSA-N 435.597 4.643 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1NS(=O)(=O)c1cccc2cccnc12 14223398 OBPHWXMRBMVRQC-UHFFFAOYSA-N 426.929 4.551 0 40 IJAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3ccccc3)cs2)cc1 14251777 XKAYBQRYBSSTFB-UHFFFAOYSA-N 437.550 4.769 0 40 IJAB O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@H](c2ccccn2)N1CCc1c[nH]c2ccccc12 15105861 NCOHIRHLIXJATL-VWLOTQADSA-N 437.478 4.880 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCCCO4)s2)cc1OC 16489130 OXCOORFOMOOGRV-UHFFFAOYSA-N 426.494 4.549 0 40 IJAB O=C(NC(=S)Nc1nc2ccc(O)cc2s1)c1ccc(OCc2ccccc2)cc1 17099628 WGIZJYJSAISXGD-UHFFFAOYSA-N 435.530 4.708 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)Cc4ccccn4)CC3)cc2N1 19083408 OSAKEBOSVAJOSG-RBUKOAKNSA-N 449.521 4.561 0 40 IJAB Cc1ccc([C@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)CC2)cc1 19135777 VRZCCJBMMAECDP-FFZOFVMBSA-N 434.506 4.830 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)C1(C[C@H]2CC(c3cccc(F)c3)=NO2)CCOCC1 19293672 DZZOYENIAZGZBA-OAQYLSRUSA-N 444.934 4.518 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(=O)NC(C)C)CCN(Cc3cccnc3)C2)cc1 19449588 VNINTBAYYSHYST-MUUNZHRXSA-N 443.591 4.717 0 40 IJAB CCCN1CCN(Cc2ccccn2)C[C@H](Cc2ccccc2-c2ccccc2OC)C1=O 19503248 WVPHFFXFBQIMPK-QHCPKHFHSA-N 443.591 4.670 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)CC(C)(C)C)C1 19528870 HZFKSGNUIDIEHH-HHHXNRCGSA-N 436.596 4.696 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cccc(F)c2)C1 19591187 KFNMNQTZJRIMMW-MHZLTWQESA-N 430.523 4.704 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 20837016 OKGTYPCHDAINAN-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB CC(C)c1ccccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 22394932 XUHMUWNEKNVJNG-GOSISDBHSA-N 430.614 4.751 0 40 IJAB CCOc1ccc(C(C)=O)cc1CS[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 24520815 GQOMPBCLFAFKJD-MRXNPFEDSA-N 440.565 4.674 0 40 IJAB CCc1ccc([C@H](NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c2cccs2)cc1 29428839 JCNFTZZXYMXOHV-YMPIYDPWSA-N 436.621 4.849 0 40 IJAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N1CCC[C@@H]1Cc1ccccc1 29981727 QRANLDORBRKGJO-JOCHJYFZSA-N 447.604 4.537 0 40 IJAB Cc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)c2cnn(Cc3cccs3)c2n1 30787439 MKNDMRHPVQYNEG-UHFFFAOYSA-N 431.565 4.698 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(C)cc2)sc2c1CC[C@H](C)C2 32744884 DVPTYFOCWZISNE-LSDHHAIUSA-N 429.538 4.542 0 40 IJAB CC(C)c1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C(C)C)s1 39745563 NFEMWRMTASVICJ-UHFFFAOYSA-N 442.570 4.978 0 40 IJAB C[C@H](S[C@H](C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)CCC2 40018164 MSBUWUSKZSQCAN-CABCVRRESA-N 434.569 4.508 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 44899678 OUILVVNFPQQXSB-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(N3CCc4ccccc4C3)cc2)c(C)c1 58282669 LPMBVQQWPKJRSC-UHFFFAOYSA-N 441.575 4.885 0 40 IJAB CC1(C)C=C(CC(=O)N2CCC[C@H](c3ccc(Nc4ccccn4)cn3)C2)CC(C)(C)N1 72353422 ONIGUSCZMLCHGU-FQEVSTJZSA-N 433.600 4.793 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CCCN(C(=O)c3nonc3C)C2)n1 72353974 BIZUCKSUBCUATL-GOSISDBHSA-N 444.457 4.711 0 40 IJAB Cc1nc(Cn2c(C)nc3ccccc32)cc(NCC2(c3cccc(F)c3)CCOCC2)n1 72373311 BQOUYJQLFIMZSE-UHFFFAOYSA-N 445.542 4.791 0 40 IJAB OCCCn1cc(CN2CCC[C@H]2c2cccc(Nc3nccs3)n2)c2ccccc21 72375762 MHSMGDSATPKFDD-QFIPXVFZSA-N 433.581 4.956 0 40 IJAB Cc1cc(C)nc(Nc2cncc([C@@H]3CCCN3Cc3ccc4c(c3)CC(C)(C)O4)n2)n1 72376399 RIINSRMGVFJHTP-NRFANRHFSA-N 430.556 4.678 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1cc(-c2ccn(Cc3cccnc3)n2)n2ccccc12 96088180 LRGQUSOBZVSJPL-UHFFFAOYSA-N 435.531 4.908 0 40 IJAB Cc1nn(-c2ccccc2)c(O)c1C(c1cccnc1)c1c(C)nn(-c2ccccc2)c1O 100083286 DSZLSPNBJCJAPR-UHFFFAOYSA-N 437.503 4.661 0 40 IJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2cccc(Cl)c2)no1 223347348 RBOCFYBUIREZCS-FQEVSTJZSA-N 425.916 4.743 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)cc1 223982581 PYHIYZKJTFYWHD-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(C)cc1 224414793 RBRDHSUODFOYDA-XMMPIXPASA-N 436.577 4.697 0 40 IJAB COC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224704134 ZQVBRYZPYFZUNZ-UHFFFAOYSA-N 431.897 4.501 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 225168760 SBXFYBBVHSVCTE-IEBWSBKVSA-N 430.976 4.668 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 225191960 VGXYYNAEQUSQHV-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)s2)cc1NC(C)=O 225310898 DTKMTQZSBQLVSP-SFTDATJTSA-N 438.578 4.596 0 40 IJAB FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccccc2)n1 225966785 OVWGBQXVMLGAFF-UHFFFAOYSA-N 437.535 4.795 0 40 IJAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970280 JMPUXGLHHMAUQP-UHFFFAOYSA-N 439.629 4.664 0 40 IJAB CCCCNc1ccc(-c2ccc(CN3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)c1 253476154 MWTWNBDQEFNVJA-AFARHQOCSA-N 438.616 4.508 0 40 IJAB CC1(C(=O)N2CCC[C@H](Cc3cnc4ccccc4c3)CC2)CCN(c2ncccn2)CC1 257228523 FUELBPCJAQPTIR-NRFANRHFSA-N 443.595 4.503 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)n1 257311618 UKIAGGUQJPUADL-SFHVURJKSA-N 432.446 4.601 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1 408624173 FVTFRMNUCXITFG-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB CCc1ccc(N[C@H]2NC(=O)/C(=C\c3cc(Br)cc(Cl)c3O)S2)cc1 408787294 WRSACXMLGBQXAY-KWJIGKFDSA-N 439.762 4.970 0 40 IJAB O=C(c1nn(-c2ccccc2F)c2c1CCC2)N1CCC(c2noc3cc(F)ccc23)CC1 570766980 FIIMAEZFCFVRIR-UHFFFAOYSA-N 448.473 4.800 0 40 IJAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1c(Cl)cc(Cl)cc1Cl 1663057181 UXHAYESRYNSEHQ-QGZVFWFLSA-N 430.740 4.812 0 40 IJAB O=C(c1cc2ccc(F)cc2[nH]1)N1CCC[C@@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1 2037846310 NPCCAKMEUSNWDO-UZUQRXQVSA-N 446.881 4.942 0 40 IJAB COC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)cc1 1377436 IKCLELRXJZIBAC-UHFFFAOYSA-N 427.551 4.703 0 40 IJAB COc1ccccc1/C=C/[C@@]1(C(=O)NC2CCCCC2)CC(=O)N1c1ccc(Cl)cc1 1378808 LERPJNZXBLMNMB-DACFSCGWSA-N 438.955 4.986 0 40 IJAB Cc1cc(C)cc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1 2394150 ORSNJNVUUWULCM-UHFFFAOYSA-N 428.517 4.606 0 40 IJAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)c1 3271170 VCHXGPPMWIEIFB-UHFFFAOYSA-N 427.618 4.865 0 40 IJAB CCCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2cc(Cl)ccc2c1=O 3370446 LSVHGHUBOBHDIM-CQSZACIVSA-N 443.956 4.782 0 40 IJAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4Cl)c(=O)n3n2)cc1 3649137 OOEPVCAOXHTOHQ-HKWRFOASSA-N 439.968 4.978 0 40 IJAB CCc1ccc([C@@H]2CN3C(=O)CN([C@@H](C)CC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 4084140 CYCISJJEWYAGFQ-WNLMNSNFSA-N 429.564 4.560 0 40 IJAB biogenic COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810084 AHLKCBDOWRMFDS-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1 8828613 CPHAZNFZYCBFCM-UHFFFAOYSA-N 439.463 4.617 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1Cl 8840686 WRRXJPNNDMNDHN-UHFFFAOYSA-N 440.952 4.929 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1C 8840961 KTIGDSCAAVAAAE-UHFFFAOYSA-N 430.570 4.520 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1 8984536 FASDJRUPNBBUPC-UHFFFAOYSA-N 447.539 4.984 0 40 IJAB COc1cc2c(cc1N1C(=O)[C@@H]3Cc4c([nH]c5ccccc45)CN3C1=O)oc1ccccc12 9033945 LNMNVLKNBAYVNZ-NRFANRHFSA-N 437.455 4.969 0 40 IJAB biogenic Cc1ccccc1NC(=O)CSc1cn(CC(=O)N2CCC(C)CC2)c2ccccc12 9118467 DYJZIWJRPPPQHZ-UHFFFAOYSA-N 435.593 4.939 0 40 IJAB Cc1ccc(Oc2ccc(NC(=O)CN3CCc4cc5c(cc4C3)OCCCO5)cc2)cc1 9348797 VLLXSAKIURTJAJ-UHFFFAOYSA-N 444.531 4.945 0 40 IJAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1cc(C)n(-c2nc(C)cs2)c1C 9513381 GEBVVVLZCAUIBJ-UHFFFAOYSA-N 445.566 4.536 0 40 IJAB COc1cccc(NC(=O)[C@@H](Sc2nncn2-c2ccccc2OC)c2ccccc2)c1 9547181 FJNHLVFOQKQCDP-QFIPXVFZSA-N 446.532 4.757 0 40 IJAB O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2cn3ccccc3n2)cc1 9915554 HQLQLKQMSZUCFG-UHFFFAOYSA-N 425.410 4.862 0 40 IJAB CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1 10059155 XMJLDPFAZQEKNQ-HHHXNRCGSA-N 443.499 4.546 0 40 IJAB Cc1sc(-c2c(Cl)cccc2Cl)nc1C(=O)N1CCN(c2ccccn2)CC1 11866138 CJVAXFXQNXVIPB-UHFFFAOYSA-N 433.364 4.783 0 40 IJAB Cc1cc(-c2cncnc2[C@H]2CCCN(C(=O)Nc3ccccc3C(F)(F)F)C2)on1 12127863 OCRDMOFVKJVEAH-AWEZNQCLSA-N 431.418 4.870 0 40 IJAB C[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccc(-n2ccnc2)cc1 12558615 FMVZUGCHTJDWQJ-GFCCVEGCSA-N 429.851 4.584 0 40 IJAB Cn1cccc1[C@H]1CCCN1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12567101 TUOYOQQMMMRICH-FGZHOGPDSA-N 436.943 4.786 0 40 IJAB CN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCCCC1 12621198 KRKIMWFNKJYUEP-UHFFFAOYSA-N 435.446 4.792 0 40 IJAB Cc1cc(C(=O)CSc2nc(-c3ccccc3)n[nH]2)c(C)n1Cc1ccc2c(c1)OCO2 12634754 AQYGYJMVZINRBA-UHFFFAOYSA-N 446.532 4.642 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cc(C)ccc2C)cc1 12637068 PQPGYWKQVRXBLK-HSZRJFAPSA-N 448.592 4.910 0 40 IJAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(Cl)cc1Cl 12654551 DURBEURJVOFLQE-UHFFFAOYSA-N 426.687 4.734 0 40 IJAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(F)cc1 13114391 YTYDCMGXYHOHSM-QGZVFWFLSA-N 431.533 4.584 0 40 IJAB COc1cc2c(cc1NC(=O)CCCc1nc3ccccc3c(=O)[nH]1)oc1ccccc12 15081149 LDKUZPANPOSOAK-UHFFFAOYSA-N 427.460 4.793 0 40 IJAB Cc1ccc2nc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)sc2c1 15379164 AKVHZWWAVQSUCB-UHFFFAOYSA-N 442.591 4.512 0 40 IJAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3c(C)cc(C)cc3C)s2)cc1 16994279 KDWKKFYPMKYMOZ-UHFFFAOYSA-N 430.595 4.573 0 40 IJAB COc1ccc(C(=O)c2cn(CC(=O)NCc3cccc4ccccc34)c3cnccc23)cc1 19553249 VIJWXIJUMAAPJV-UHFFFAOYSA-N 449.510 4.746 0 40 IJAB COc1ccc(Cc2nc3c4c(C)c(C)n(-c5ccc(C)cc5)c4ncn3n2)cc1OC 21801201 KZKHZWNRPJOWQR-UHFFFAOYSA-N 427.508 4.601 0 40 IJAB Oc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2cc(Cl)ccc12 22038120 VGUIAKIPVQGIFB-UHFFFAOYSA-N 444.966 4.896 0 40 IJAB Fc1ccc(OCCOCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22938759 FNSPNUDMPGPARI-UHFFFAOYSA-N 434.555 4.628 0 40 IJAB O=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1ccc(Cl)c(Cl)c1 23138083 ZNEWICNQPVFPML-UHFFFAOYSA-N 438.311 4.689 0 40 IJAB CN(C)[C@H](CNC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)c1cccs1 24775508 NRJGBAMYDRZCOI-HXUWFJFHSA-N 436.606 4.949 0 40 IJAB O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1cccnc1Sc1ccc2c(c1)OCCO2 27851700 QLLQIDQXIUUBEC-ZIAGYGMSSA-N 438.471 4.855 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=O)COc2ccc(Br)cc2)cc1OC 32114736 MVODLWVFVBXEHC-UHFFFAOYSA-N 435.318 4.604 0 40 IJAB O=C(c1cc(Cl)c2c(c1)OCCO2)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 32518572 NXIGZNOBVICYDM-AWEZNQCLSA-N 430.913 4.547 0 40 IJAB Cc1ccc(C(=O)Cn2nc(-c3ccccc3)c3sc(N4CCCCC4)nc3c2=O)cc1 36685830 SXQZKOZYLOMJJD-UHFFFAOYSA-N 444.560 4.702 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(F)c4)c3)cc2)cc1 49421937 IXKYYXHHCGLJBB-UHFFFAOYSA-N 428.467 4.884 0 40 IJAB CNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)cc1 58171288 JHKYHQJBVMKEPP-NTEUORMPSA-N 436.458 4.890 0 40 IJAB O=C1CC2(CCN(c3nc(-c4cccs4)nc4scc(-c5ccccc5)c34)CC2)N1 58172843 YBETZRDRSBIVNJ-UHFFFAOYSA-N 432.574 4.946 0 40 IJAB COc1ccc(NC(=O)CSc2nccn3nc(-c4cccs4)cc23)cc1Cl 67290096 NOIKQEIHIBYIFP-UHFFFAOYSA-N 430.942 4.851 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1C(=O)CCCc1ccccn1 72370683 CPWGTQAIYPQIOC-FQEVSTJZSA-N 449.620 4.993 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)/C(=C\c2ccc(C)cc2)C(=O)N3)cc1 96905126 CTZCQQXTXMCBQT-HYARGMPZSA-N 434.517 4.687 0 40 IJAB CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101072394 BPDUHMYHHKIDAT-ZRBLBEILSA-N 432.907 4.954 0 40 IJAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 101178742 GHKRNQYQZXZPOV-SDHOMARFSA-N 442.515 4.917 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 107996410 UGJTZSRWCJFLSP-QRWLVFNGSA-N 448.947 4.786 0 40 IJAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(CS(=O)(=O)N2CCCC2)cc1 216282049 HIWQFWJPGKCQDR-UHFFFAOYSA-N 446.878 4.537 0 40 IJAB CCC1(CC)C[C@H](NS(=O)(=O)c2cc3c(cc2OC)CCCC3)c2ccccc2O1 222798769 WZUZQGTWNOHZSZ-FQEVSTJZSA-N 429.582 4.935 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C 223200568 SYSHIWCLTZGCNC-MSOLQXFVSA-N 445.401 4.632 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223281753 KZQYTEAUCGRTOJ-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 223509045 DNQNGICLNIBPQS-GOSISDBHSA-N 430.976 4.615 0 40 IJAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 223647739 QHCNKSBUQISWTI-UHFFFAOYSA-N 446.912 4.900 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223866619 OOHREXUJJJJILB-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223950748 COBCGCVNLIKLDX-INIZCTEOSA-N 437.367 4.706 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccccc3F)c(Cl)c2)cc1 224093734 QHGNLWPRESTJDL-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccccc3)cc2)c1 224537020 OKVCZGOTIARPCK-INIZCTEOSA-N 442.562 4.615 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)S(C)(=O)=O)cc1Cl 224778995 ROMJNRSSGYORTD-UHFFFAOYSA-N 447.000 4.845 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224879184 RMYJRVIJBUJIKW-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 224880052 PBPFWJROYOVHNU-INIZCTEOSA-N 437.367 4.624 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 225185807 JHMDQFQOJSZJNQ-DEOSSOPVSA-N 432.564 4.861 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225494069 BHXJLVBVLXDEKH-OFNKIYASSA-N 426.626 4.950 0 40 IJAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 408669161 WXMBOTOBJPZDFV-SNHGZMDHSA-N 445.437 4.732 0 40 IJAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC)C2=O)cc1Br 409071260 GGEWZHBASBVNMS-YRNVUSSQSA-N 435.137 4.667 0 40 IJAB Cc1cc(C)cc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@@]2(O)C(F)(F)F)c1 409085647 FCPLOWKAUQUNNU-LUQKVYGDSA-N 426.479 4.594 0 40 IJAB CCc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409241660 LFPNLBPNOFCQNX-LJQANCHMSA-N 436.577 4.860 0 40 IJAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2c(C)cc(C)cc2nc1Cl 786863 KUCKRXMKXJUBQR-UHFFFAOYSA-N 442.943 4.866 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)N[C@H](C)c3ccccc3)cc2c1 933934 NSMGQOSAMCFBEB-LJQANCHMSA-N 442.588 4.869 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1C1CCCCC1 2116660 NZYTYXGXMUGHIC-WIOPSUGQSA-N 447.966 4.839 0 40 IJAB biogenic Cc1c(OC(=O)CCCNC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 2151750 JVRXDPHAJRUZBH-UHFFFAOYSA-N 437.492 4.979 0 40 IJAB biogenic CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1 2241510 HHESJGUELFTUJY-UHFFFAOYSA-N 444.564 4.753 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1OC 2247923 ZALVKRPDIANHBK-LJQANCHMSA-N 448.500 4.633 0 40 IJAB CC(C)OCCCNC(=O)c1c(N)n(-c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2333392 UZSHBTKDBZALNP-UHFFFAOYSA-N 445.567 4.824 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1 2633060 WLJHAJOUZFBGAG-CCEZHUSRSA-N 449.558 4.605 0 40 IJAB COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1nc2c(F)c(F)c(F)cc2s1 3336659 MQZNYOFJODOMMP-UHFFFAOYSA-N 446.406 4.671 0 40 IJAB Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)c3nc4nccc(C)n4n3)sc2c1 3374808 CCAITUSRYBYFOA-UHFFFAOYSA-N 428.521 4.506 0 40 IJAB COc1ccc(-c2csc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)n2)cc1 3422638 GSKPTSHNYNSKFM-UHFFFAOYSA-N 432.427 4.826 0 40 IJAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)[C@@H]1C 3460034 FEZCXRDDVKUDOY-MBOZVWFJSA-N 437.565 4.699 0 40 IJAB Cc1cc(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c1C 4554470 CWRVRZIUWUWLEL-MUUNZHRXSA-N 427.544 4.970 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCC(C)C)C(=O)c2csnn2)cc1 4890170 ISYJQTSRDSFASN-NRFANRHFSA-N 428.602 4.525 0 40 IJAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(O)C[C@@H](c3ccco3)CC2=N1 6015655 WSDVBNRMLTTZOW-SBUREZEXSA-N 426.476 4.910 0 40 IJAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1nnc(-c2cccs2)o1 8725666 BBAHXBPCDOQVEG-CYBMUJFWSA-N 444.513 4.911 0 40 IJAB Cc1ccc(-n2nc3c(c2NC(=O)c2cc(Cl)ccc2Cl)C[S@](=O)C3)c(C)c1 8918966 AALJLTBZDRRPQP-MUUNZHRXSA-N 434.348 4.811 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 9501139 JEQKONXDFSEFIK-JOCHJYFZSA-N 443.591 4.776 0 40 IJAB Cc1ccc(C)c(-c2nn([C@H](C)C(=O)N3CCc4ccccc4C3)c(=O)c3ccccc23)c1 9503111 WMEVJTPRHSXXOB-HXUWFJFHSA-N 437.543 4.826 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 9592962 BPCLYTSFOXOAAD-HSZRJFAPSA-N 445.446 4.700 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2CCS(=O)(=O)c2cc(Cl)ccc2Cl)c1 9727040 NIDNIKGCAYAXQH-SFHVURJKSA-N 444.380 4.621 0 40 IJAB Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc4c(c3)OCCO4)nc12 10187661 NPBUWJAACHFSIX-UHFFFAOYSA-N 431.517 4.926 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(s1)CSc1ccccc1-2 10218960 DINRZKDZFCFKJU-UHFFFAOYSA-N 448.566 4.748 0 40 IJAB C[C@@H](NC(=O)CCC(=O)c1ccc(I)cc1)c1cccc(Cl)c1 12787738 LQBFFVFIGZOQEA-GFCCVEGCSA-N 441.696 4.785 0 40 IJAB Cc1cc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c(C)n1CC(F)(F)F 13112520 USFFNDHYXKVJCN-UHFFFAOYSA-N 445.466 4.989 0 40 IJAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500132 KDRDXBFAHSAMQI-QFIPXVFZSA-N 436.604 4.864 0 40 IJAB C[C@H](OC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 13988561 WSBWLCNFVLVWIV-FOLPRYHFSA-N 447.572 4.603 0 40 IJAB O=C(c1ccc(SC(F)(F)F)cc1)N1CCN(Cc2cccc3cccnc23)CC1 14181674 KZMMAXPPAOJNAS-UHFFFAOYSA-N 431.483 4.805 0 40 IJAB CSc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 15398079 DOPGVIVUWLZELD-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB Cc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1 15731979 PARXXEWXPGYZLA-UHFFFAOYSA-N 448.573 4.881 0 40 IJAB NC(=O)c1ccccc1OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 15982104 JNGZRDWPXNMYKE-VWLOTQADSA-N 449.510 4.695 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2cccc(Cl)c2)cc1 16309362 WIFOHOSIYALURQ-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)NCc2cccs2)nc2cc(Cl)ccc2c1=O 16835258 ALXHMNCMUFRLKY-ZDUSSCGKSA-N 436.002 4.564 0 40 IJAB COc1ccc2c(c1)CC[C@@H]1C2=NN(c2nc(-c3ccccc3)cs2)[C@]1(O)C(F)(F)F 16957589 WHSPSQBXFFKVHF-DYESRHJHSA-N 445.466 4.856 0 40 IJAB O=C(C[C@@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1cccc2ccccc12 20103589 ZJXYRKMRZLPDIC-XMMPIXPASA-N 447.498 4.701 0 40 IJAB O=C(c1ccc(OCCSc2ccccc2)cc1)N1CCN(c2ccccc2F)CC1 20106285 UGZPEHMNQXXDCS-UHFFFAOYSA-N 436.552 4.959 0 40 IJAB COc1cc([C@@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O 20722435 QTWGMEZNUUPTMK-XMMPIXPASA-N 429.451 4.988 0 40 IJAB C[C@H](NC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1)c1ccc(Cl)cc1Cl 21389639 DKGMFLVHWJTCQZ-AWEZNQCLSA-N 426.365 4.957 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 22138105 AJAIALZZYUGLRH-KRWDZBQOSA-N 433.508 4.535 0 40 IJAB Cc1cc(-c2cc(C(=O)Nc3ccc(-n4cccn4)nc3)c3c(C)noc3n2)c(C)s1 23073545 DEHSYRKIJOEBER-UHFFFAOYSA-N 430.493 4.710 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1 30757787 MJLKZUHEMFWMHG-UHFFFAOYSA-N 428.124 4.924 0 40 IJAB COc1ccc([C@H](O)CNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 31572910 DLIQNGPMMVXIAE-JOCHJYFZSA-N 427.585 4.778 0 40 IJAB COc1ccc(CN(CC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC 33907963 XQWITZSWWXOLEV-GNMOFYLKSA-N 438.612 4.741 0 40 IJAB biogenic N[C@@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl 39953896 NOFAPHVIBWLHAO-UPVQGACJSA-N 435.907 4.581 0 40 IJAB Oc1ccccc1CCNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 40149343 QLYRKFUSFBOZKS-UHFFFAOYSA-N 446.576 4.551 0 40 IJAB CC(C)(C)c1ccc(OCc2nnc(SCc3cc(Cl)nc(Cl)c3)n2N)cc1 40157824 QEUPQCPRAZBCAA-UHFFFAOYSA-N 438.384 4.863 0 40 IJAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1C(C)(C)CC 57589601 XRLPBAIOAASVSC-HSZRJFAPSA-N 444.583 4.580 0 40 IJAB O=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(c2nc3ccccc3s2)CC1 71890487 XJQNMLWWPHTUFJ-NRFANRHFSA-N 427.614 4.711 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N[C@H]3CCCN(c4ccccc4Cl)C3=O)o2)cc1 78870308 XRLWGPLLTLEOKD-IBGZPJMESA-N 437.927 4.548 0 40 IJAB CC(=O)N1C[C@H](C)CN(Cc2nc(-c3ccc(Br)s3)no2)c2ccccc21 78970459 WHGKMEBKJPMBJT-GFCCVEGCSA-N 447.358 4.570 0 40 IJAB O=C(Oc1cccnc1Br)C1(c2cccc(C(F)(F)F)c2)CCOCC1 84364382 QUDBLJXVXOTYDF-UHFFFAOYSA-N 430.220 4.517 0 40 IJAB O=C(Nc1ccc(-c2nc3cc(Br)ccc3s2)cc1)N1CCC[C@@H](CO)C1 84421771 FYOBZLSBJCALJA-CYBMUJFWSA-N 446.370 4.962 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)N1CCC(Oc2ncccc2Br)CC1 96097002 VJUYUCPXDUQUGA-UHFFFAOYSA-N 444.251 4.938 0 40 IJAB CN(C)C1CCN(C(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)CC1 96154470 ZZIYUGVLFLVYID-UHFFFAOYSA-N 432.549 4.785 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 219633898 DPWKKPYLWKDLCV-OAQYLSRUSA-N 437.005 4.771 0 40 IJAB CCc1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 220376496 XUXZXTZFHGATSA-GFCCVEGCSA-N 448.894 4.714 0 40 IJAB CC[C@H](C(=O)Nc1cccc(Cl)c1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220713757 YONIUFRJXZXYTK-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCCOCC 223129025 UXNOCSREZVIXJK-QHCPKHFHSA-N 445.003 4.623 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 223481333 ISMDQQJGBZOYQK-UNMCSNQZSA-N 430.614 4.651 0 40 IJAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 223792142 ZVVQUHPFKNSDBQ-NKKJXINNSA-N 448.592 4.638 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 223840547 MQPNEWXYDBBOEE-GOSISDBHSA-N 445.003 4.960 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224074587 URMREJBCTBWKNN-JOCHJYFZSA-N 432.967 4.788 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1N(C)S(=O)(=O)c1ccccc1 224299953 XZJSLBRRPPLZFC-FQEVSTJZSA-N 436.577 4.571 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O 224864747 USSRJCZJEYUAIN-INIZCTEOSA-N 436.540 4.584 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 225193457 FSTPGPLZWSOECD-OALUTQOASA-N 430.976 4.831 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C 225631964 DMIWRMFCJNOXHH-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 225666082 QRYMDDUCFRBPCZ-GCJKJVERSA-N 428.548 4.543 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 225687442 XWZDHFJIQHILBV-GOSISDBHSA-N 448.966 4.828 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 225825165 HYBXXKYJLMAYQK-INIZCTEOSA-N 431.374 4.547 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1C 225871907 UUQBRXURUORIAK-IQJJTXKVSA-N 434.561 4.720 0 40 IJAB Cc1nc([C@@H]2CCN(C(=O)C3CCCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1 257330234 XNMMZDMLWOTLGS-OAQYLSRUSA-N 438.616 4.541 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)cc2)c1 408584481 QJQOHISAIMHHJR-UHFFFAOYSA-N 444.597 4.712 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]12 408672919 PGWKNBWQLYVKLN-ZXUOCUECSA-N 440.421 4.659 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 409029114 WFVWOCADOQQGTM-LJQANCHMSA-N 438.549 4.889 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@@H](C)C[C@@H]2[C@@]1(O)C(F)(F)F 409053000 GAOKWIKVFOPNDW-YFEKEUHLSA-N 439.261 4.646 0 40 IJAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OCC 409209227 HWGFFQXOTLJOBX-JPVKTXQWSA-N 435.542 4.642 0 40 IJAB COc1cc([C@H](C)NC(=O)NC[C@H](O)c2ccc(C(F)(F)F)cc2)cc2ccccc12 1256125122 PXHVKDVHQYMHAG-XOBRGWDASA-N 432.442 4.961 0 40 IJAB CCC(C)(C)n1nnnc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 927308 HYHFCOIDZRQYLL-UHFFFAOYSA-N 436.604 4.611 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 929534 FRHRHIKCFQOZPN-ZDUSSCGKSA-N 437.594 4.757 0 40 IJAB Cc1cc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c(C)c1 1378425 QDQQYLJRYPBTGT-QHCPKHFHSA-N 448.592 4.910 0 40 IJAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N[C@H](O)C(Cl)(Cl)Cl 2060253 HOMOUEHROCIHAJ-ZYHUDNBSSA-N 442.092 4.600 0 40 IJAB CCc1cccc2c(C(=O)CSc3nnc(-c4cccc(C)c4)n3CCOC)c[nH]c12 2641045 SFRPDFPKKIRJCR-UHFFFAOYSA-N 434.565 4.919 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1CCc1ccc(F)cc1 2725945 DZMCINOTVXNVJT-UHFFFAOYSA-N 449.555 4.652 0 40 IJAB Cc1cc(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(C)n1Cc1ccco1 3352623 CBYTVNUJFUSJNC-JXMROGBWSA-N 429.419 4.787 0 40 IJAB CCOc1ccccc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccnc1 4092913 WYZKCWGRVNYKDD-QHCPKHFHSA-N 433.508 4.520 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCc1ccc(-c2ccccc2)o1 8705603 YBGXSKMIINVQFO-UHFFFAOYSA-N 441.325 4.705 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NC12CC3CC(CC(C3)C1)C2 8706742 QTEVVZCEXLRARC-UHFFFAOYSA-N 445.592 4.506 0 40 IJAB COCCOc1ccccc1C(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1 9231146 ZHVLBQLPORWUNZ-UHFFFAOYSA-N 430.932 4.680 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccn2)N1c1nc2ccc(F)cc2s1 9234855 AFVQANWGHAAOOB-IBGZPJMESA-N 429.432 4.687 0 40 IJAB O=C(CSc1ccc2c(c1)OCCCO2)N1CCC(c2nc3ccccc3s2)CC1 9515995 FPOLVCGBDUWELN-UHFFFAOYSA-N 440.590 4.956 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cccc(NC(=O)c3cccs3)c2)N2CCCC2)cc1 9642833 KVJATYRCIKEHMF-QFIPXVFZSA-N 449.576 4.576 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1c(-c2ccccc2)nc2sccn12 9731575 MOQWNAMAFUPTFR-UHFFFAOYSA-N 440.956 4.795 0 40 IJAB Oc1c([C@H](c2cccs2)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 9808588 HIFYIMCCPRITCP-SFHVURJKSA-N 434.546 4.966 0 40 IJAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 10338249 PXDGPWIYXHYJEK-LJQANCHMSA-N 438.549 4.889 0 40 IJAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 11847400 GSJFGARWWTZFIH-UHFFFAOYSA-N 439.496 4.712 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4ccncc4)C3)cc2N1 12183527 GVALRRZMAUSVMZ-RYQLBKOJSA-N 435.494 4.632 0 40 IJAB CN(C(=O)Cc1cccs1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12237257 FPFADKCAYZAQHZ-UHFFFAOYSA-N 437.590 4.766 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1C 12530345 OJLHBAUMWNHITI-UHFFFAOYSA-N 431.916 4.700 0 40 IJAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1ccccc1C(=O)NCc1ccco1 12791387 DLQFRJVEWVHZKT-DEOSSOPVSA-N 445.544 4.589 0 40 IJAB Cn1c(-c2ccccc2)c(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c2ccccc21 12814446 YNIONDCYZUINAP-JOCHJYFZSA-N 445.588 4.710 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)CC)c2ccc(C)o2)c1 12874846 HXOHVAAUZAHQKJ-FQEVSTJZSA-N 440.569 4.695 0 40 IJAB CCOCCCn1c(Sc2ncnc3cc(Cl)ccc23)nnc1-c1ccncc1 12908856 TWFSJCRHMSGWBS-UHFFFAOYSA-N 426.933 4.515 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 12937913 MFAOUBUXYKHHNH-UHFFFAOYSA-N 446.981 4.709 0 40 IJAB COc1ccccc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13025786 STIBMGPMBKVRPK-QHCPKHFHSA-N 436.483 4.874 0 40 IJAB Cc1csc2nc(CSc3nnc(-c4ccco4)n3C3CCCCC3)cc(=O)n12 13117616 JFJFFSBMVNCRPJ-UHFFFAOYSA-N 427.555 4.713 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1 13132129 QLXWNRJVILGAKL-UHFFFAOYSA-N 446.594 4.881 0 40 IJAB CCCCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NCCC 13635459 VRHIDNCTYTUDHE-HHHXNRCGSA-N 444.579 4.926 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)N3c4ccccc4C[C@@H]3C)cc2)S(C)(=O)=O)c1 13672349 UIRQKDOWRNVBAX-IBGZPJMESA-N 434.561 4.553 0 40 IJAB COc1ccc(C)cc1CN1CCC[C@@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 14001507 LOIOGLKPSFDZTF-NFBKMPQASA-N 435.593 4.843 0 40 IJAB CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2F)CC[C@@H](C)C3)CC1 15946885 RSBKISSDZLIRFG-MRXNPFEDSA-N 443.588 4.935 0 40 IJAB CCc1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 16162482 ABBTVDHSZQUORP-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB Cc1nnc(SCc2ccccc2)n1NC(=O)c1ccc(OCc2ccccc2)cc1 16363394 OSVZYJFHHHMXKH-UHFFFAOYSA-N 430.533 4.842 0 40 IJAB CC1(C)OC(=O)C2(Cc3ccc(Cl)cc3N3CC[C@H](Cc4ccccc4)C[C@@H]32)C(=O)O1 16957446 GGWQNCHYUDPHSC-DYESRHJHSA-N 439.939 4.546 0 40 IJAB COc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)c1 17227355 YALQCFVQLQZDKL-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CCc2ccccc2F)C1 19591450 CVSBTHUJFLMXRQ-MUUNZHRXSA-N 444.550 4.633 0 40 IJAB Cc1ccc2cc(COC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)c(Cl)nc2c1 21467726 CWVKGBKFZBPCQQ-GOSISDBHSA-N 432.307 4.693 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2ccsc2)cc1OC 21558232 DPECXLBCELPQME-UHFFFAOYSA-N 433.533 4.890 0 40 IJAB CSc1ncc(Br)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1 27742945 CWJXMAHYYYUVGD-UHFFFAOYSA-N 426.645 4.886 0 40 IJAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 28207154 LYFIUCRVIGZDKF-VQTJNVASSA-N 448.588 4.578 0 40 IJAB CSc1ccccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc(SC(F)F)cc1 31038708 WMGNAHRRUJBYIE-ZDUSSCGKSA-N 439.553 4.621 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NC[C@H](O)c1ccc(F)c(F)c1 31297230 RDASGOWMFVILDL-FQEVSTJZSA-N 447.279 4.561 0 40 IJAB O=C(c1ccccc1Cl)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F 32101386 FCEPKMLTPRVWOO-MRXNPFEDSA-N 447.638 4.604 0 40 IJAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 32738488 NRPRRVBQYRSJBD-UHFFFAOYSA-N 441.572 4.672 0 40 IJAB CC(=O)N1C(=S)NC(=O)/C1=C/c1cc2cccc(C)c2nc1Sc1ccc(C)cc1 33157321 QZGBNIHVCLOZAV-UNOMPAQXSA-N 433.558 4.607 0 40 IJAB COc1ccc2[nH]c3c(SCC(=O)Nc4ccccc4C(F)(F)F)ncnc3c2c1 33298719 LRUJQJIXUFTQCV-UHFFFAOYSA-N 432.427 4.869 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](NC1CCN(Cc2ccccc2)CC1)c1ccccc1 35278945 CTZZGJNTPVEDDJ-MHZLTWQESA-N 443.591 4.938 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 36719628 YREZQDQNYOVKIQ-UNMCSNQZSA-N 435.593 4.843 0 40 IJAB CSc1ccc(CNC(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)cc1 38487682 WZJMEVLCTUZTBU-UHFFFAOYSA-N 435.940 4.635 0 40 IJAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1 39747449 ZJQXIFCRAVWVAW-UHFFFAOYSA-N 438.971 4.880 0 40 IJAB C[C@H]1C[C@H](C)CN(C(=O)c2sc(-c3ccccc3)cc2OCC(=O)N2CCCCC2)C1 40145378 LDTQCUCTSFXDCE-OALUTQOASA-N 440.609 4.925 0 40 IJAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2cccc(OC)c2)C4)cc1 54278158 CKAHCQWGVVAROY-UHFFFAOYSA-N 429.472 4.829 0 40 IJAB Cn1c(CN2CCOC[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)nc2ccccc21 67898597 CEPWIROEYZPFOO-FQEVSTJZSA-N 441.457 4.556 0 40 IJAB biogenic,in-vitro Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)CCn4ccc(C)n4)C3)c(-c3ccncc3)c2c1 72396774 MSBAKXZZEQSQBY-OAQYLSRUSA-N 427.552 4.840 0 40 IJAB CCCCN(CC)Cc1cccc(CNC(=O)Nc2cc(NC(C)=O)ccc2OC)c1 84744390 IWAVVDCQFPZMMI-UHFFFAOYSA-N 426.561 4.597 0 40 IJAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@@H](c4cc(OC)ccc4OC)C3=C(O)C2)cc1 102753065 OPKCENXLSILZCK-PEBXRYMYSA-N 448.479 4.724 0 40 IJAB CN(c1cccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)c1)S(C)(=O)=O 219839267 DQXFXOUMJCSFRA-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C 220259963 YAPAVEOLKFZRST-LSDHHAIUSA-N 443.396 4.642 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223806083 FBBVUTDXTQRERW-IBGZPJMESA-N 442.600 4.843 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224035487 JBHGHBJNFPIUSQ-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224299561 KHLHPKSWTGAPKO-QFIPXVFZSA-N 445.003 4.960 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)[nH]1 224485527 XYBUXRYNHSMGMM-MOPGFXCFSA-N 427.371 4.966 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 224669056 BARQCONOQTWUJH-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225459312 UVCIHVPLJCBGQX-NZQKXSOJSA-N 426.626 4.950 0 40 IJAB CC(C)c1ccc(OCCNc2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)cc1 257206382 BDDKXMXFGCRFSP-UHFFFAOYSA-N 448.567 4.858 0 40 IJAB CCC(CC)C(=O)N[C@@H]1CCCc2nc(C3CCN(C(=O)C(CC)CC)CC3)ncc21 257218965 DFARAKSDQHUUHP-JOCHJYFZSA-N 428.621 4.549 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 257316148 VEIVDJNVXHMMRN-HMXCVIKNSA-N 448.567 4.914 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1NC(=O)c1cccc(Cl)c1 408553948 XPPKZNZFKXQDTO-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1c(Cl)cc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1Cl 408571364 AKYHDYPSTJPRPM-UHFFFAOYSA-N 434.308 4.729 0 40 IJAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408609259 MRDHTINWEFHEHJ-UHFFFAOYSA-N 449.016 4.760 0 40 IJAB C[C@H](C(=O)NC1CCCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 408615186 MZQCTWIIJWOVQJ-LJQANCHMSA-N 444.597 4.863 0 40 IJAB Cc1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c(C)c1 408627854 QGVZFIWQCUZZQE-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB Cc1ccc(NC(SCc2cccc3ccccc23)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409375538 MGXUVBVNEITPQS-UHFFFAOYSA-N 445.544 4.756 0 40 IJAB CC1(C)[C@@H]2CN(C(=O)c3nc(-c4ccccc4)n(-c4cccc(C(F)(F)F)c4)n3)C[C@H]21 607858010 KUZIGEOAIXKOPD-QZTJIDSGSA-N 426.442 4.681 0 40 IJAB CC[C@@H](C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1C(C)C)c1ccccc1 643566252 FUGRLKBSSHTSSG-ISKFKSNPSA-N 436.596 4.978 0 40 IJAB COc1cccc(CNC(=O)c2sc3nc(-c4cccs4)ccc3c2N)c1OC 1026398 XHOBFRMCJCPOKT-UHFFFAOYSA-N 425.535 4.554 0 40 IJAB COc1cccc(C(=O)Oc2ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)c1 1237915 OPDUIZQAJUUTTK-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 1325912 GRYRZESPVCYVGI-HSZRJFAPSA-N 448.636 4.828 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@@H]1c1n[nH]c(=S)n1-c1ccccc1 1431712 DMKWIERUDAALAN-HXUWFJFHSA-N 436.562 4.609 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2)N1Cc1ccco1 2405472 JYNJYCPNIJUEEQ-LJQANCHMSA-N 436.261 4.894 0 40 IJAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)nc(N)c23)CO1 2413252 HNZVKESALHPFOI-FQEVSTJZSA-N 449.001 4.899 0 40 IJAB O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccco1)c1ccc(OCc2ccccc2)cc1 2746085 WEWDPMVBBCRWAB-XMMPIXPASA-N 439.471 4.770 0 40 IJAB Cc1ccc(CNC(=O)c2cccc(-n3c(S)nc4cc(Cl)ccc4c3=O)c2)cc1 3051675 SVSWEWKVHGVDIJ-UHFFFAOYSA-N 435.936 4.566 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1 3426209 FKNDEUQGHVHOLO-UHFFFAOYSA-N 445.544 4.617 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C 5491966 ONDIYMZNSZZVMS-UHFFFAOYSA-N 425.554 4.572 0 40 IJAB COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1C)c1ccccc12 8439318 JLUHFTZJEVNUNU-UHFFFAOYSA-N 427.453 4.929 0 40 IJAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCC3)cc21 8596531 BJNCZBFZPNIYMH-UHFFFAOYSA-N 448.947 4.637 0 40 IJAB Cc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789105 JZCQMWMZJHQOFI-IADCTJSHSA-N 449.554 4.708 0 40 IJAB biogenic Cc1cccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)c4ccccc4)oc4ccccc34)n2)c1 8917503 JFWXOJCSCKPUQW-UHFFFAOYSA-N 449.466 4.770 0 40 IJAB CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1 8977304 ZAMJUAFDRFBVDA-UHFFFAOYSA-N 440.590 4.871 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)NCC2CCCCC2)n1-c1ccccc1 9507920 DMNXLQJAJQYPBD-UHFFFAOYSA-N 436.581 4.732 0 40 IJAB CC[C@@H](C)COC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 9678819 QVVAWWQCKYLLLL-JPYJTQIMSA-N 434.536 4.932 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2sc(-c3ccsc3)nc2C)N2CCCC2)cc1 9951582 AYPYPEZQCBGGFX-LJQANCHMSA-N 427.595 4.756 0 40 IJAB C[C@H](NC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10275848 NMOQYCLSSUOZAV-JKSUJKDBSA-N 437.005 4.669 0 40 IJAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 11867385 XIGKVZCRLXIALM-MRXNPFEDSA-N 435.904 4.534 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Br)cc3)ns2)cc1OC 11914850 YKRAFZJWTFLRQJ-ONNFQVAWSA-N 446.326 4.637 0 40 IJAB biogenic CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CN1C[C@H](C)O[C@H](C)C1 12377625 DRTBBSPCPCHOIM-CALCHBBNSA-N 444.597 4.763 0 40 IJAB Cc1ccc(-c2csc(-n3nc(C)cc3NC(=O)C(=O)c3c[nH]c4ccccc34)n2)cc1 12441933 JWKHFAPIICZFMQ-UHFFFAOYSA-N 441.516 4.915 0 40 IJAB CCCOc1c(Br)cc(C(=O)Nc2ccccc2N2CCCC2=O)cc1OC 12897673 HBQPSJSWJKTMCL-UHFFFAOYSA-N 447.329 4.626 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 13027197 HQMWQTSFXWFBEF-HSZRJFAPSA-N 436.533 4.661 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccc(Cl)cc2c1=O 13116905 KLQYFWCJJXNYHI-HNNXBMFYSA-N 441.984 4.776 0 40 IJAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(CC)c1 13137823 LDQOEFGANJSOIB-UHFFFAOYSA-N 428.488 4.696 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCCC2)cc1 14238993 OTGLDRVKAKXOSY-NRFANRHFSA-N 425.916 4.571 0 40 IJAB COc1ccc(Br)cc1CSc1nnc([C@@H]2COc3ccccc3O2)o1 14253464 ISIKAUXIJSHVNG-INIZCTEOSA-N 435.299 4.646 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 14397349 CCXNIBIGXPFTNZ-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 14710128 PDIHWBVXFYUVRC-IBGZPJMESA-N 440.544 4.556 0 40 IJAB O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(Cc2cc3ccccc3o2)C1 15674173 ASUZRBMPWGGCCB-AEFFLSMTSA-N 429.398 4.810 0 40 IJAB biogenic,in-vitro Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](C)C(=O)O)c(C)c3cc2c1-c1ccccc1 15955859 YSLJGPZWSIBFBK-OAHLLOKOSA-N 447.487 4.653 0 40 IJAB biogenic Cc1ccc2cccc(NC(=O)c3cc(C4CCN(C(=O)C5CCCC5)CC4)no3)c2n1 19234324 LCDONRURXSIZLA-UHFFFAOYSA-N 432.524 4.680 0 40 IJAB Cc1ccccc1C(=O)N1CCC(c2nc(-c3ccncc3)ncc2-c2ccncc2)CC1 19236762 SFEVJUTXBKCCET-UHFFFAOYSA-N 435.531 4.929 0 40 IJAB COc1cc2c(cc1CN1CCC[C@@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCCC2 19756123 GCVMYLCNVQAQME-XMMPIXPASA-N 448.611 4.636 0 40 IJAB CCn1c(SCc2cccc(Br)c2)nnc1-c1cccc(NC(C)=O)c1 19929511 BXMMEXKRCOYLFJ-UHFFFAOYSA-N 431.359 4.978 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1Cl 22387173 YXQDRFDTVPPYSI-UHFFFAOYSA-N 438.933 4.683 0 40 IJAB c1csc(-c2nc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)no2)c1 30025419 MZVIODYJPJIIGZ-LBPRGKRZSA-N 431.568 4.589 0 40 IJAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903647 CCYHDJCTYWGRKL-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB CCCn1c(SCCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CCC3 32871030 RELGHBHYVWDYPI-UHFFFAOYSA-N 431.558 4.617 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290515 FOUNOMCREVQVTL-QGZVFWFLSA-N 434.927 4.605 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC 36616584 NRDYNQBTJMPQKF-OAHLLOKOSA-N 448.498 4.685 0 40 IJAB CCCCOCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 36620932 ZBBLHXWIYMGXJO-UHFFFAOYSA-N 425.382 4.528 0 40 IJAB COc1ccc([C@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)cc1OC 44849910 DJKRALXTATXICB-AWEZNQCLSA-N 436.346 4.846 0 40 IJAB CC[C@H](C)NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 46073624 XGOGFAWFTGOJGO-HNNXBMFYSA-N 446.594 4.653 0 40 IJAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cccc(C)c3)n2)cc1 49001763 ISECUQKUKLHKFI-UHFFFAOYSA-N 425.535 4.907 0 40 IJAB O=c1[nH]c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(-c3cccc(F)c3)csc12 49421035 BAUYAVPJPLXOJA-UHFFFAOYSA-N 440.931 4.771 0 40 IJAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc(F)c1 59167702 XZWNTYXSDRWCBN-UCQKPKSFSA-N 446.503 4.574 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)c1C 59176210 NQTIWKXLBXOZLW-UHFFFAOYSA-N 426.523 4.606 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70687892 STPSRYKELIQVSH-BQBSOXDPSA-N 432.645 4.909 0 40 IJAB biogenic CN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)CC1(O)CCCCC1 72370466 LALLFINFWZYVAU-GOSISDBHSA-N 442.625 4.612 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)CCc3ccc(OC)cc3)n2)s1 72375255 MPQWZFVGBWRMCE-IBGZPJMESA-N 437.569 4.544 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@@H](C)n4ccnc4)C3)noc2n1 72390247 WOUSWVCNXIZIKG-ZIAGYGMSSA-N 435.450 4.529 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c1 84647539 VVGAYPFVRLSYDI-OXJNMPFZSA-N 428.529 4.537 0 40 IJAB O=C(Nc1cc(Cl)ccc1-c1nc2ccccc2[nH]c1=O)c1ccc(Br)o1 95946394 KPXLGSXLODLBFP-UHFFFAOYSA-N 444.672 4.851 0 40 IJAB Cc1cc(Oc2ncccn2)ccc1NC(=O)[C@@]1(C)CCCCN1C(=O)c1ccccc1 96006704 XTTZKEZJKOQYRR-RUZDIDTESA-N 430.508 4.601 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 223138431 GULQQDVUKBNMED-ZDUSSCGKSA-N 426.376 4.795 0 40 IJAB Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 223320900 FDQBDJAEDLBDRE-UHFFFAOYSA-N 430.869 4.676 0 40 IJAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223505829 ZYRSRPRYKILKRQ-DNQXCXABSA-N 425.561 4.748 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223711160 SJLUQVRQXLPBTP-HFZDXXHNSA-N 446.566 4.923 0 40 IJAB Cc1ccc(OCCNC(=O)CSCc2ccc(Br)cc2)cc1Cl 224122329 DGZUQFQJFRQILG-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C)cc1 224521909 VHUINQSZFQSCQH-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224595734 LAFYYTYWVRZAIP-OAQYLSRUSA-N 433.017 4.559 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1 224691519 HLQDQKYPGQWDQL-FQEVSTJZSA-N 440.559 4.769 0 40 IJAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225041018 NTSPIGBRYVVKJQ-GOSISDBHSA-N 433.017 4.559 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 225666180 AJZNCBWLMDHEOO-SIKLNZKXSA-N 428.548 4.543 0 40 IJAB O=C(CN1CCc2ccccc2C1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408558413 UMFPCSKCHJWZAF-UHFFFAOYSA-N 445.588 4.876 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C)C1CCCCC1 408618880 GQMNYPMQCRZLNU-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5cc(C)ccc5C4=C[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 408732667 TYACDXVYUXGJLW-MRLUPLGUSA-N 449.506 4.825 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1 409008465 ZENBUQAHNFILMF-UHFFFAOYSA-N 439.537 4.657 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 409103049 CYHGSNAUBVGEKF-HVIDBACLSA-N 426.277 4.851 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 409231109 HHTHBZHGIATFTF-UHFFFAOYSA-N 442.968 4.698 0 40 IJAB COCc1cc(C)nc2sc(C(=O)Nc3c(C)cc(Br)cc3C)c(N)c12 409372610 FOWIOROZUSJLMI-UHFFFAOYSA-N 434.359 4.965 0 40 IJAB O=C(N1CCOC[C@H](Cc2cncc3ccccc23)C1)C1(c2ccc(F)cc2)CCCC1 1848355681 FGCBWEMDDQDLAR-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB COc1ccc(CNC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)cc1 1326297 XBFDGNWSSXWYOQ-ZDUSSCGKSA-N 427.595 4.542 0 40 IJAB O=C(c1cccc(F)c1)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1 1377050 KEYIPHAAWSFXJC-UHFFFAOYSA-N 436.556 4.549 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(N)=O)C1 2097989 MUTGWIKAGKUBMS-SSDOTTSWSA-N 446.441 4.946 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1F 2324636 JWQHSLCPBNIJMI-UHFFFAOYSA-N 442.541 4.750 0 40 IJAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2384825 HXJPISBTYHXWPF-KRWDZBQOSA-N 449.931 4.924 0 40 IJAB CCOc1ccc(OCC)c(S(=O)(=O)Nc2cccc(-c3cn4ccccc4n3)c2)c1 8833837 WCGMIUGXESOOPX-UHFFFAOYSA-N 437.521 4.600 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)Nc3cccnc3)c(Cl)cc12 9186422 JCTZJUINBGLSHL-UHFFFAOYSA-N 434.879 4.758 0 40 IJAB COc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2cccc(F)c2)cc1OC 9599149 FMMDDDYESHMOLH-UHFFFAOYSA-N 441.528 4.686 0 40 IJAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCCCC1 9704119 SYFMPPYSIJMCFE-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB O=C(COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)NCc1ccco1 9883989 HVCKZFJFCGMFER-UHFFFAOYSA-N 438.530 4.655 0 40 IJAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccco4)n3C3CCCCC3)ccc21 9993029 ASZYLCXKNWTMJI-UHFFFAOYSA-N 436.537 4.537 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3ccc(F)cc3s2)c1 10187537 HFOLIOIPWSPJRJ-UHFFFAOYSA-N 440.521 4.686 0 40 IJAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SC[C@H]4CCCO4)nnc23)cc1 11598257 QROHYUBSZAJEDN-VQIMIIECSA-N 434.565 4.818 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCCC3)no2)cc1C 11903836 MMZSXSGTYAZCAA-HSZRJFAPSA-N 449.551 4.624 0 40 IJAB NC(=O)c1cc2ccccc2nc1C1CCN(C(=O)Cc2ccc(Cl)cc2Cl)CC1 12254565 ICNPUBDUHUSBQS-UHFFFAOYSA-N 442.346 4.589 0 40 IJAB COc1cc(C(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)cc(OC)c1OC 12418539 HAMFRAXZKJCKLD-XSTIVXOKSA-N 429.516 4.740 0 40 IJAB C[C@H](Sc1nnc(Nc2ccccc2)s1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12557802 HDRWQUXCZSOOBA-ZDUSSCGKSA-N 439.566 4.526 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-c2ccccc2F)o1 12754488 PVLBZXBFYRCPNK-UHFFFAOYSA-N 445.288 4.867 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N[C@@H](C)c1ccccc1Br 12857056 IDTJVEAUTWHBPL-HNNXBMFYSA-N 441.373 4.871 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870489 FOUUSENLRGVLPE-QGZVFWFLSA-N 449.001 4.946 0 40 IJAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccc2c(c1)CCC(=O)N2 12891275 GCLGJOMFBRVUQM-UHFFFAOYSA-N 439.309 4.866 0 40 IJAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12975311 LSXUZQIELDFCBR-CYBMUJFWSA-N 426.485 4.883 0 40 IJAB O=C(c1ccc(I)cc1)N1CCC(c2nc3ccccc3s2)CC1 13001818 BNBDWVDTBLASLX-UHFFFAOYSA-N 448.329 4.921 0 40 IJAB Clc1ccc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(Cl)c1 13005924 GPWAZVGXJNNYNU-UHFFFAOYSA-N 435.380 4.762 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715814 MPFKQNKKEVCUES-JOCHJYFZSA-N 426.513 4.676 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716635 YMZUBZZSHBFPNO-GOSISDBHSA-N 428.476 4.506 0 40 IJAB Cc1ccccc1NC(=S)N[C@@H](NC(=O)/C=C\c1ccccc1)C(Cl)(Cl)Cl 16790895 FTCVQQMMURFEQH-WFTPILKQSA-N 442.799 4.807 0 40 IJAB CCc1cccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)c1 16844941 UENBZKKBIVVFAL-UHFFFAOYSA-N 435.574 4.955 0 40 IJAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1 16955816 DUBSHVITNXKHDG-UHFFFAOYSA-N 432.505 4.685 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)Cc3ccccn3)cc2N1 19083294 GVWQLPQRLCDBNQ-GBESFXJTSA-N 449.521 4.908 0 40 IJAB O=C(c1cccnc1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373134 XLGYZFZUGONWIP-OAQYLSRUSA-N 436.519 4.697 0 40 IJAB CCCC(=O)NCCn1nc(C2CCN(CC3=CC[C@@H]4C[C@H]3C4(C)C)CC2)c2cccnc21 19501754 JZXTUCFMIZXHCX-FYYLOGMGSA-N 449.643 4.519 0 40 IJAB COc1ccc(-c2ccc(CN3C[C@@H](c4ccccn4)[C@@]4(CCCCC(=O)N4)C3)cc2)cc1 19558363 GMSSCPSVCUKTIX-LBNVMWSVSA-N 441.575 4.786 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2ccsc2)C1 19580038 USMRNCBXLHBSEM-SANMLTNESA-N 432.589 4.507 0 40 IJAB Cc1nn(-c2cccc(Cl)c2)c2c(=O)c(Br)cc(Br)cc12 19909794 XSCJOTPKHDSNDB-UHFFFAOYSA-N 428.511 4.873 0 40 IJAB C[C@@H](NC(=O)Nc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182686 JMUYSAXUESGRJN-WZONZLPQSA-N 438.572 4.961 0 40 IJAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(-n2ccnc2)nc1 25572769 XFLWDCGBIWHNHA-HXUWFJFHSA-N 441.922 4.964 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)N3CCc4sccc4[C@H]3c3ccccc3)cnc12 25901942 IHKPOCUPPRNYFO-RUZDIDTESA-N 443.572 4.721 0 40 IJAB CCCCCn1c(SCC(=O)Nc2ccc3c(c2)CCN3C(C)=O)nc2ccccc21 27224438 CWKURSLSSUJDGP-UHFFFAOYSA-N 436.581 4.866 0 40 IJAB COc1c(Br)cc(Cl)cc1NC(=O)CCc1c(C)nc(SC)nc1C 27830227 MMTVIXICDYMTNQ-UHFFFAOYSA-N 444.782 4.811 0 40 IJAB COc1cccc(C(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)c1 28049204 ZQDNPJUUYZXUTC-UHFFFAOYSA-N 425.554 4.563 0 40 IJAB COc1cccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)c1 33067948 BUSYROANRGUNDO-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 34771498 CFZMOZGNTNLLLB-UHFFFAOYSA-N 446.370 4.923 0 40 IJAB C[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)NC(c1ccccc1)c1ccccc1 35313274 QRBMLULRCUNBQJ-INIZCTEOSA-N 439.544 4.893 0 40 IJAB CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)c2C(=O)OC)cc1 35897964 JVKANJCYQYCWFL-NEPXVJNWSA-N 439.533 4.534 0 40 IJAB CCn1cc([C@@H](C)NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)c(C)n1 36613424 JLYYYNIINQWLAY-MRXNPFEDSA-N 430.556 4.751 0 40 IJAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc(-c3ccco3)nc3ccccc13)OCO2 40024562 BQTCHDORGYAOKU-UHFFFAOYSA-N 447.472 4.552 0 40 IJAB Cc1ccc(-c2ccc(N3CCC(C(=O)NCCc4c[nH]c5ccccc45)CC3)nn2)cc1 40921889 ZZPICMQKTUHYCW-UHFFFAOYSA-N 439.563 4.509 0 40 IJAB COc1cc(CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)ccc1OC(C)C 44905318 JOIQFRYNXDMVFH-UHFFFAOYSA-N 444.575 4.971 0 40 IJAB COc1cc(C(=O)O[C@H](Cn2cncn2)c2ccc(Cl)cc2)ccc1OC1CCCC1 48309362 HWAYRWPDDJYLEB-JOCHJYFZSA-N 441.915 4.860 0 40 IJAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)c1cc(Br)cnc1Cl 60341511 BZEUVBHECFMLQI-UHFFFAOYSA-N 426.101 4.648 0 40 IJAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2ccc(NC(C)=O)cc2)cc1 61719368 UZEZJMZETHHIIZ-UHFFFAOYSA-N 432.505 4.820 0 40 IJAB CC[C@@H](NC(=O)Nc1ccccc1OC)c1noc(-c2cccc(Br)c2)n1 72275182 HZPMAMPPQHHLNB-CQSZACIVSA-N 431.290 4.781 0 40 IJAB O=C(C1CCCCC1)N1CCC[C@H](c2nc(N3CCCCC3)ncc2-c2cccnc2)C1 72347997 UHTKLRVSXMXGSC-QFIPXVFZSA-N 433.600 4.815 0 40 IJAB COc1ccc(CCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(F)cc2)cc1 72376996 AZPPFFSKQUZSGX-QFIPXVFZSA-N 434.515 4.560 0 40 IJAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1cccnc1)CC(=O)O3 79193370 NQPLFOMDCWKAHF-WIUCGSSGSA-N 449.503 4.710 0 40 IJAB Cc1cccc(OC2CCN(C3CCN(Cc4ccccc4Br)CC3)CC2)n1 95940894 JJFQXCCOCLQPQS-UHFFFAOYSA-N 444.417 4.660 0 40 IJAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(F)c(Cl)c3)n2)cc1OC 98212300 PBBIBZJLIXXKLZ-MRXNPFEDSA-N 431.851 4.524 0 40 IJAB CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101072397 BPDUHMYHHKIDAT-VABKMULXSA-N 432.907 4.954 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc2ccccc12)[C@@H](C)C(=O)NC(C)(C)C 222700812 JNBSKQDPTUNUMA-FQEVSTJZSA-N 432.564 4.859 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223139292 LHAUGYBDTHNCRM-OAQYLSRUSA-N 430.976 4.570 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223715205 BKHBUWMDFSVJTH-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 223873089 OPIFBVJJNVHHNX-QGZVFWFLSA-N 434.939 4.582 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1 224110551 SYBJJVAQKYMELJ-NRFANRHFSA-N 436.596 4.707 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3Cl)cc2C)cc1 224209566 FPMRIVHFPMJNGY-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 224241789 ACAHBPNULMPWEJ-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB Cc1ccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)cc1Cl 224408979 AOUBMXKXUJPJKY-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(C(C)C)cc3)c2)cc1 224488412 MXCNTXWFUVXOJQ-UHFFFAOYSA-N 436.577 4.874 0 40 IJAB CSc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 224492217 UQFQHNKKBOYOBI-UHFFFAOYSA-N 440.590 4.506 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 224703455 QVSSLUHJGQCTAC-NRFANRHFSA-N 430.976 4.607 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 225155428 GUBJZQCFAHKWKA-OALUTQOASA-N 430.976 4.668 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C(C)C 225502422 OYINVOZGWKYFHR-BJKOFHAPSA-N 447.608 4.692 0 40 IJAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1C 225864415 KFMXVUSCFVATSH-YVUGPFRESA-N 448.519 4.644 0 40 IJAB COc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1 225982026 DMERLWKRPLEMQF-UHFFFAOYSA-N 439.629 4.664 0 40 IJAB CCCCCCOc1ccc(C=c2sc3nc(-c4ccccc4C)nn3c2=O)cc1OC 254851902 BNPIULGPGYUIJO-UHFFFAOYSA-N 449.576 4.642 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(=O)N(C)C)CCN(C(=O)c4ccncc4)CC3)cc2)c1 257221812 DQQBXPAFQWIIBS-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB COc1cc(C)c(CN2CCC(c3cncc(Nc4nc(C)cc(C)n4)n3)CC2)c(C)c1C 257294932 QWIMWRJEXFPGBT-UHFFFAOYSA-N 446.599 4.941 0 40 IJAB Cn1cncc1-c1cccc([C@H]2CCCN2C(=O)c2ccnc(Cc3cccc(F)c3)c2)n1 257313283 URQVQPBQAOGKFD-XMMPIXPASA-N 441.510 4.584 0 40 IJAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5cc(F)ccc5[nH]4)C3)o2)cc1 257333252 YAVMDAQZIIQDRW-KRWDZBQOSA-N 433.483 4.914 0 40 IJAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n(-c2ccccc2)c1C 260917944 KDYJOLPFDJPXCL-NQHRYMMQSA-N 446.620 4.949 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1nc(-c2ccn(Cc3ccccn3)c2)n2ccccc12 306141673 WDLUPKBYKYJRQC-UHFFFAOYSA-N 441.922 4.830 0 40 IJAB CC(C)c1cc(I)ccc1NC(=O)CSc1ccccc1N 408599673 JAEDWNNZOKINOQ-UHFFFAOYSA-N 426.323 4.728 0 40 IJAB CCCCOC(=O)c1cc(NC(=O)COc2ccc(C=O)cc2OCC)ccc1Cl 408599800 KWPJQZFMNIQKRW-UHFFFAOYSA-N 433.888 4.526 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408680200 POBWGSCIRZBNGT-OAQYLSRUSA-N 444.940 4.937 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409199434 DETGXZDYTBCCLK-GEYIUBJWSA-N 443.496 4.783 0 40 IJAB O=C(Cc1csc(Cc2cccc(Cl)c2)n1)Nc1cccc([C@H]2CCCC(=O)N2)c1 1616610005 YUZRUHVDKRCCAC-HXUWFJFHSA-N 439.968 4.910 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccccc1I 651267 QZQNSVVAAOIAEZ-UHFFFAOYSA-N 436.474 4.959 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(C)c3)cc2c1 884904 ZGYLBORQXZFQAN-QFIPXVFZSA-N 435.593 4.777 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c1 929513 FPSXUFWBKQYDAA-UHFFFAOYSA-N 441.553 4.673 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccs1 1069653 UZTSLYRIOKHKBZ-UHFFFAOYSA-N 431.970 4.678 0 40 IJAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(Br)cc4)C3)n2)cc1 1362734 DKDUQXDALZFDMY-MRXNPFEDSA-N 442.313 4.528 0 40 IJAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Cl)c1OC(C)=O 2409986 SWTGSRKXYUHAJS-UUASQNMZSA-N 440.666 4.925 0 40 IJAB COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 2797111 VAVXCJSZMVZQLZ-UHFFFAOYSA-N 432.303 4.707 0 40 IJAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nc3ccccc3c2=O)cc1 3226986 KGMVYMBVMBHVLJ-UHFFFAOYSA-N 445.544 4.688 0 40 IJAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2Cc2ccccc2)cc1 3436044 MYPMKIUQMCWXMR-UHFFFAOYSA-N 430.533 4.598 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccccc3Cl)cs2)cc1 8852792 FLSTWDINRYVMDF-UHFFFAOYSA-N 445.997 4.695 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1Oc1ccccc1 9222162 GRSKZTNCKBCOQJ-UHFFFAOYSA-N 436.533 4.824 0 40 IJAB COc1cc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc(OC)c1OC 9799464 DHMQPHQJYPGCCR-UHFFFAOYSA-N 434.208 4.746 0 40 IJAB CC(=O)N(c1nc(CSc2nnnn2C2CCCC2)cs1)c1ccc(C)cc1C 9818886 BSVPUOQIBMVVMF-UHFFFAOYSA-N 428.587 4.838 0 40 IJAB COc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccc(C)cc3)c2=O)c1 9959549 MQJKDUWNAAROLG-UHFFFAOYSA-N 428.513 4.732 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c4ncsc34)cc2)C1 10337208 HHIMISROODRPAN-ZDUSSCGKSA-N 449.985 4.623 0 40 IJAB Cc1cc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)ccc1Br 10433564 HJWNSEPUEOEARJ-UHFFFAOYSA-N 448.320 4.773 0 40 IJAB CCN(Cc1cccs1)C(=O)c1ccc2c(=O)n(-c3ccccc3F)c(S)nc2c1 11706927 RUKWSKKRJBSQKH-UHFFFAOYSA-N 439.537 4.537 0 40 IJAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 12568586 VOGMVEJRUXOETA-IBGZPJMESA-N 445.544 4.572 0 40 IJAB Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1 12640592 ZXMMANFVXJBJKN-UHFFFAOYSA-N 441.535 4.808 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 12824057 ZSAZWHAPBIJROD-UHFFFAOYSA-N 441.361 4.697 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(OC)c(Br)c1 12882900 PWXDUZQJEBMPLG-UHFFFAOYSA-N 439.737 4.520 0 40 IJAB O=C(Nc1ccccc1O)C1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1 12936102 YWWGBUCDIXVOIW-UHFFFAOYSA-N 437.565 4.592 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1S[C@@H](C(=O)NC1CC1)c1ccccc1 12983560 LEBOPGAFHYMSLX-OAQYLSRUSA-N 425.550 4.571 0 40 IJAB COc1ccc(OC)c(N(CC(=O)Nc2cc(C)ccc2C)c2n[nH]c(=S)s2)c1 16768836 ZPUCUTWUOBFTOZ-UHFFFAOYSA-N 430.555 4.612 0 40 IJAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1 17094304 NCDZYFRVZKKMQJ-UHFFFAOYSA-N 425.323 4.750 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1 17100656 FGFRMONHJSHQRP-UHFFFAOYSA-N 436.581 4.543 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC[C@@H]([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 19083495 VYSXRRGDFPSZTF-AUSIDOKSSA-N 449.574 4.625 0 40 IJAB CSCC[C@H](NC(=O)c1ccc2oc(C)cc2c1)c1cc(O)nc(-c2cccnc2)n1 19126445 BXBKLPUGFKYZKW-SFHVURJKSA-N 434.521 4.523 0 40 IJAB COc1ccc(-c2cc(-c3cccnc3)n(CCNC(=O)[C@H](C)c3ccccc3)n2)cc1 19459431 LJTPPYHLHZJWTR-LJQANCHMSA-N 426.520 4.541 0 40 IJAB CCc1ccccc1Nc1nc([C@H]2CCCN(C(=O)c3cnccn3)C2)c2sccn12 19523108 BEFUARDYYWHVEU-KRWDZBQOSA-N 432.553 4.512 0 40 IJAB CCCc1ncc(-c2ccncc2C)c([C@H]2CCCN2C(=O)CCc2c(C)noc2C)n1 19525625 XYNDVHMQTWHEIQ-JOCHJYFZSA-N 433.556 4.701 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)c2ccncc2)C1 19528700 BZFDLFSCPPENDF-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB COc1ccccc1CNc1n[nH]c2nc([C@H]3CCCN(C(=O)CC4CCCC4)C3)ccc12 19742799 XSUSWJOLAOUEDG-FQEVSTJZSA-N 447.583 4.865 0 40 IJAB COc1cccc([C@H](c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)c1 20192824 IEPHPOYNOLLKGA-AREMUKBSSA-N 427.548 4.891 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2)n2c1nc1ccccc12 20675551 SMIIPADXEIEACA-RTWAWAEBSA-N 439.943 4.995 0 40 IJAB O=C(NC1CCCCCCCCCCC1)c1nc(-n2cnnc2)ccc1Br 21653384 FNLQFPVDTQZVES-UHFFFAOYSA-N 434.382 4.828 0 40 IJAB CC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 22227754 VZKTYAGTUMTVDS-MYGHRHJXSA-N 437.517 4.790 0 40 IJAB CCc1ccccc1O[C@H](C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22513212 ZPADUMKOPAXCEL-JOCHJYFZSA-N 428.576 4.950 0 40 IJAB CN1CCN(c2nc3ccc(NC(=O)c4cc(Cl)sc4Cl)cc3s2)CC1 23135838 QCTWOFFRDZPOOT-UHFFFAOYSA-N 427.382 4.669 0 40 IJAB CC(C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607119 HKIDVXUHLCNFFA-UHFFFAOYSA-N 434.989 4.644 0 40 IJAB CCCCc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1 26115255 DUESIGKPMAUSOP-UHFFFAOYSA-N 432.611 4.788 0 40 IJAB Cc1nc(CSc2ccc(C(=O)OCc3nc4c(C)cccc4c(=O)[nH]3)cc2)cs1 32893841 KINGALGPCZGRMB-UHFFFAOYSA-N 437.546 4.646 0 40 IJAB CCn1c(COc2ccccc2)nnc1SCc1cc(=O)c2cc(Cl)ccc2[nH]1 33063800 YRKFERHXUIAXNL-UHFFFAOYSA-N 426.929 4.664 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(F)cc1F 33704185 BJFRCTMGFBAKSB-PJQLUOCWSA-N 443.258 4.947 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 36007359 LLGMNZJAUKGBDU-NEPXVJNWSA-N 439.533 4.670 0 40 IJAB COc1ccc2nc(NC(=O)[C@H]3c4ccccc4C(=O)N(C)[C@@H]3c3ccccc3)sc2c1 36359565 ZLWFOYVCERBZHP-FCHUYYIVSA-N 443.528 4.854 0 40 IJAB CN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)Cc1nc2ccccc2s1 57364834 JKOIGIWYGSJLON-QGZVFWFLSA-N 436.562 4.761 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488046 LBDIHZAEIPNNPE-UHFFFAOYSA-N 436.002 4.841 0 40 IJAB C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 57713340 IDTRETYEYJRGPY-KUHUBIRLSA-N 437.883 4.840 0 40 IJAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(NC(C)=O)cc1 59099200 PMKZWJRRSSLICR-UHFFFAOYSA-N 445.548 4.807 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 59372059 LOSCVYBWEIZYSE-GOSISDBHSA-N 437.005 4.868 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1cc(F)c(F)c(F)c1)C(=O)OC2 62001665 YTTHJUWDOFBRNO-NYYWCZLTSA-N 449.425 4.705 0 40 IJAB biogenic COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cn(C)c3ccccc23)C1 72352290 ZKQUTGFSZZOYFC-SFHVURJKSA-N 447.604 4.759 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCCN2C(=O)CCn2ncc3ccccc32)n1 72372563 PCXCKGQUSIXTCK-HSZRJFAPSA-N 444.514 4.771 0 40 IJAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 96099883 KMOFLTOHCIJCJL-UHFFFAOYSA-N 439.484 4.733 0 40 IJAB COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]23C)cc1 102696258 FGXUFWKNTABFFK-HWBMXIPRSA-N 448.906 4.790 0 40 IJAB COc1ccc(S[C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)cc1OC 216402218 KMLGJSHJFSYKBV-CQSZACIVSA-N 426.003 4.887 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 222383961 NJSMGFUGZHNHFB-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223193610 BKOVMFMEEPHXLL-VWLOTQADSA-N 432.539 4.800 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 223269159 SRPQCMHSSUTWPG-VWLOTQADSA-N 448.994 4.967 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1-c1nccs1 223451334 MSUYWCIKRULVLA-LEWJYISDSA-N 446.605 4.513 0 40 IJAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223545610 UMUYFFZSCQAVBO-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223656506 RCUADZQKBMYIBH-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c2)c1 224006736 BJKBMVBBDRCQAG-UHFFFAOYSA-N 442.924 4.904 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224154182 YWKGBIPDGCLUJJ-QFIPXVFZSA-N 430.951 4.888 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225186540 NOROAIGZGMELGO-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 225254593 AVZFSEKNPVYIPI-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225553659 HXWJCAZRCWOWND-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)OC 225777113 WJBMWXUKFPGOGN-UHFFFAOYSA-N 431.916 4.602 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 225804594 LIQLRNWWZFTDEJ-UHFFFAOYSA-N 433.386 4.503 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@@H](c3cccc(Nc4ncccc4C)n3)C2)cc1 257250405 JMJKCGVKAUDSPP-OAQYLSRUSA-N 430.552 4.876 0 40 IJAB Cc1ccc(C2(C(=O)N3CCC[C@H](Cc4cccn5ccnc45)CC3)CCOCC2)cc1 257267554 MHUDKTXMFMNNQO-QFIPXVFZSA-N 431.580 4.562 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260512389 WHZYUEITPMGASI-UXHICEINSA-N 440.968 4.600 0 40 IJAB CCOc1c(Br)cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc1OC 260766032 ISRIUYZCWOCMCQ-OCBCSQNSSA-N 448.386 4.841 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1 408627527 NONPOUVNKWOSAH-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB CCc1cccc(CC)c1N1C[C@H](C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)CC1=O 408656881 SXPNTLVBWRRYTG-HNAYVOBHSA-N 427.928 4.632 0 40 IJAB Cc1cc2nc3s/c(=C\c4ccc(Sc5nc6ccccc6[nH]5)o4)c(=O)n3c2cc1C 408771359 FXTATVCTZPVNRX-ODLFYWEKSA-N 444.541 4.694 0 40 IJAB CC[C@@H]1CCC2=NN(C(=O)CSCc3ccccc3Cl)[C@](O)(C(F)(F)F)[C@H]2C1 409178763 OHPVHXMDCBHDOW-UVBSCNOISA-N 434.911 4.849 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(F)cc2F)cc1)c1ccccc1 409231445 KHRPCYVYKIFWAW-MRXNPFEDSA-N 444.503 4.576 0 40 IJAB CC(C)(C)NS(=O)(=O)Cc1cccc(C(=O)N2CC3(CCCC3)c3c(F)cccc32)c1 500157130 YSQLJSONVNWZAR-UHFFFAOYSA-N 444.572 4.516 0 40 IJAB CN1CCCCCCN(C(=O)c2cscn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581798 AKPNWKDRHHFIHH-IRLDBZIGSA-N 441.597 4.622 0 40 IJAB CCc1ccccc1NC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 894882 PFCVSAUOWDTIJT-NRFANRHFSA-N 435.593 4.777 0 40 IJAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)cc1C 1098711 JZJFWISJDHFYBA-UHFFFAOYSA-N 445.386 4.901 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cc1cccs1 1333699 OGFPXXVRZAQPRU-OAQYLSRUSA-N 428.579 4.774 0 40 IJAB COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4cccs4)cc3c2=O)cc1 1363118 KLCJXUHCSZJHNZ-UHFFFAOYSA-N 431.517 4.645 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)NC2CCCCC2)c1C 1439762 RBHFXTNUGNXLCK-UHFFFAOYSA-N 444.553 4.557 0 40 IJAB COC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F 2322790 JFVJSYGTSHAJNU-INIZCTEOSA-N 437.201 4.560 0 40 IJAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2CC)cc1 2365243 DSJAXPVUXPVHJD-UHFFFAOYSA-N 427.549 4.681 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)cc1 2452794 AFBMCUNLYARXNK-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C 2617149 RLUXHVUCJOMUHH-UHFFFAOYSA-N 442.516 4.516 0 40 IJAB O=C(Nc1ccccc1I)c1cccc(OC(F)(F)C(F)F)c1 2764102 WWXBMVXTAMLVSD-UHFFFAOYSA-N 439.146 4.780 0 40 IJAB O=C(NC1CCC(NC(=O)c2ccc(F)cc2Cl)CC1)c1ccc(F)cc1Cl 3287154 SNVKTQMTZAJCJG-UHFFFAOYSA-N 427.278 4.743 0 40 IJAB O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccc2c(c1)OCO2 3313529 NYAQXPPKYQVNEH-UHFFFAOYSA-N 439.880 4.758 0 40 IJAB CCOC(=O)[C@](O)(c1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F 4208065 JSAUVDMPCCUOHO-GOSISDBHSA-N 430.810 4.605 0 40 IJAB O=C(Cn1c(C(=O)N2CCN(C3CCCCC3)CC2)cc2sccc21)c1ccccc1 4400161 ZILIOJWIZNWIGM-UHFFFAOYSA-N 435.593 4.676 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(C(=S)N3CCC(C)CC3)cc2OC)cc1 8086121 VYPBRUXFVFXZDC-UHFFFAOYSA-N 426.582 4.683 0 40 IJAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc4c(c3)OCO4)[C@@H]2c2cccs2)cc1 8718488 QNUKEQXFUIPILO-FDDCHVKYSA-N 434.517 4.908 0 40 IJAB Cc1oc2cc3oc(=O)c(CC(=O)Nc4ccc5oc(=O)ccc5c4)c(C)c3cc2c1C 8764809 WLDPJALCZFDVRA-UHFFFAOYSA-N 429.428 4.752 0 40 IJAB biogenic CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(Br)cc2)cc1 8783630 XVAMANIVBWRHAX-UHFFFAOYSA-N 447.373 4.633 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cc(Cl)ccc1Cl 8897434 UIGPPQZZQLGLAV-UHFFFAOYSA-N 440.377 4.901 0 40 IJAB CCOc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1)N1N=C(c3cccnc3)C[C@H]21 8951756 KCIHHYYDCRDIMW-CJFMBICVSA-N 431.492 4.740 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 9063224 BVLFBUXVRNRDNR-QGZVFWFLSA-N 427.976 4.719 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 9127130 DFBHGPIFOIMVGA-AWEZNQCLSA-N 440.487 4.670 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2c(c1)CCCC2 9216803 ODMNPMBJJASIDL-INIZCTEOSA-N 433.581 4.523 0 40 IJAB Cc1cccc2nc(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCCO4)n12 9289129 UCRHUPULIVBSKT-UHFFFAOYSA-N 442.519 4.661 0 40 IJAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1 9387042 JGMDQWRRJJWOLE-UHFFFAOYSA-N 448.548 4.547 0 40 IJAB COc1ccc(-n2c(SCc3cn4ccccc4n3)nnc2[C@H](C)N2CCCCC2)cc1 9464286 LWZJCKRYXXJVIU-SFHVURJKSA-N 448.596 4.763 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)NCc2ccccc2Cl)n1-c1ccccc1 9469451 BITWFBBSFONQAD-UHFFFAOYSA-N 438.940 4.898 0 40 IJAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccc(Cl)cc3)n2C)cc1 9646976 ZXHNMGBTRYPKEN-AWEZNQCLSA-N 430.961 4.729 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(NC2CC2)s1)c1ccccc1 9671716 MRHPMZQNXJECHI-GOSISDBHSA-N 426.567 4.902 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)n2-n2cccc2)c1 9707880 AAFRBNULNSWGDE-UHFFFAOYSA-N 437.956 4.674 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(SC)c2)cc1 9789748 HMKDNIIXNXEIIL-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB O=C(c1ccc(Cl)s1)N1CCN(c2nc3ccc(Br)cc3s2)CC1 10166302 VHIVTAMLLARHJM-UHFFFAOYSA-N 442.791 4.736 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)n2)c1 12696719 AIFNCUVZHIDSNQ-UHFFFAOYSA-N 441.862 4.900 0 40 IJAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3-c3nc4ccccc4s3)CC2=O)cc1 12853359 KBLIOUBAEGHTIH-INIZCTEOSA-N 443.528 4.964 0 40 IJAB Cc1cccc(C)c1NC(=O)CCCS[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 13023883 JWMGNEPDNVJUMK-QGZVFWFLSA-N 428.554 4.554 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2c1 13141280 LPRXFCPMGYARHO-UHFFFAOYSA-N 437.546 4.682 0 40 IJAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc21 13580467 MTOYYIUDWWROQR-UHFFFAOYSA-N 438.574 4.802 0 40 IJAB CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4C)nn3c2=O)cc1OC 13748458 BNPIULGPGYUIJO-JWGURIENSA-N 449.576 4.642 0 40 IJAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1sc2cccc(F)c2c1COC 14076955 LLDPJGDHAXHMLT-UHFFFAOYSA-N 448.947 4.619 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c1 14152826 YTMSCMUYRROKPE-UHFFFAOYSA-N 427.913 4.623 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 14153875 IXSJKNREXGHKJB-UHFFFAOYSA-N 442.924 4.904 0 40 IJAB Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc(C)c1Cl 14399139 JUMJVEJEWDOEBK-KRWDZBQOSA-N 437.927 4.688 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 14400985 KPJSFTIYXNDGTQ-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB COc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1S(=O)(=O)N1CCCCCC1 14739670 MCTMURFAWBFRQV-UHFFFAOYSA-N 444.597 4.944 0 40 IJAB O=C(Nc1ccc(Br)cc1Cl)c1ccccc1I 14785332 OKWOAJZEZJXNIU-UHFFFAOYSA-N 436.474 4.959 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@H]3CCSc4ccc(F)cc43)cs2)cc1OC 15200216 NYQXWBHAMFAJBI-HNNXBMFYSA-N 430.526 4.933 0 40 IJAB Cc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c(C)c1 15882242 MZEIBUGQJADQKJ-UHFFFAOYSA-N 447.482 4.743 0 40 IJAB O=C(NCc1ccc(Cl)cc1)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15967638 RLTGWMLPCJVTIM-VWNXMTODSA-N 441.918 4.608 0 40 IJAB biogenic CCOc1ccc(CCNC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1OCC 16645323 QVQAYNKRBHVEGM-UHFFFAOYSA-N 438.549 4.770 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 19448737 ZSVUXXMEOFYKOD-DFHRPNOPSA-N 445.607 4.781 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccc(F)cc2)C1 19449530 KSGZPCKAOQKPBZ-HHHXNRCGSA-N 431.555 4.847 0 40 IJAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nc2ccccc2s1 19636978 FSKCGCIUWHNLDW-UHFFFAOYSA-N 442.588 4.642 0 40 IJAB Cc1nc([C@]2(O)CCCN(C(=O)CC(C)C)CC2)sc1COc1ccc(Cl)cc1 19705174 JBHZXIHBAIKSDP-QFIPXVFZSA-N 437.005 4.930 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cncc(Br)c3)sc2c1 20411491 IQSRZLAMFLNKSK-UHFFFAOYSA-N 434.315 4.663 0 40 IJAB COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(OC)c(Br)c3)nc1-2 20439921 XDLPHOVFIUNWJH-UHFFFAOYSA-N 445.338 4.941 0 40 IJAB CC(C)(C)[C@@H](/C=C/c1ccc(Cl)cc1Cl)n1nnnc1C(C)(C)N1CCOCC1 21486939 VSLJBRUOVBWFNV-PDFOZTTASA-N 438.403 4.848 0 40 IJAB Cc1cccc(NC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1 22503930 IKYYPPAGXRUMOU-UHFFFAOYSA-N 427.551 4.842 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc21 22510219 LUQYWPBQGRENDB-UHFFFAOYSA-N 439.512 4.857 0 40 IJAB S=c1n(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2n1CCCCC2 22917991 YHSAPXNAKXQBDK-UHFFFAOYSA-N 433.625 4.505 0 40 IJAB Fc1ccc(-c2csc3ncnc(NCc4ccccc4CN4CCOCC4)c23)cc1 23983259 YZVARVHSJBAVHG-UHFFFAOYSA-N 434.540 4.942 0 40 IJAB CCOc1ccccc1N1CCN(Cn2nc(Nc3ccccc3F)sc2=S)CC1 25499285 MCFHCGRVMSMSQI-UHFFFAOYSA-N 445.589 4.735 0 40 IJAB COc1cccc(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc(N3CCOCC3)n2)c1 27643236 HTPRNHFRYDKNCC-UHFFFAOYSA-N 447.326 4.511 0 40 IJAB O=C(CSc1ccncc1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 29255279 NZXWGSCMRUSILN-UHFFFAOYSA-N 444.025 4.900 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c(C)c1 32125424 BONNZQDXXKWETM-CQSZACIVSA-N 443.638 4.742 0 40 IJAB COc1ccccc1[C@@H](C)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 32461395 YEEKFAHPISGUMY-GOSISDBHSA-N 438.549 4.638 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](C)c1cc(C)sc1C 40080848 UICAZWJDBOTUSS-UGSOOPFHSA-N 425.019 4.747 0 40 IJAB CCCN([C@H](C)c1ccccc1Br)S(=O)(=O)c1ccc(NC(C)=O)cc1 40123009 QYCAEOCBSQBSEZ-CQSZACIVSA-N 439.375 4.569 0 40 IJAB O=S(=O)(Cc1csc(COc2ccc(Cl)cc2)n1)c1nc2ccccc2s1 40152182 GHNIULJLCUZCKX-UHFFFAOYSA-N 436.967 4.959 0 40 IJAB O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)Nc1ccccc1C(F)(F)F 44006104 VPQPCLKPRROZBX-UHFFFAOYSA-N 438.425 4.910 0 40 IJAB C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)NCc2cccnc2OC2CCCC2)cc1 48274080 YSLVUWJZZLGEGL-GOSISDBHSA-N 436.556 4.739 0 40 IJAB C[C@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 57015944 NMEGQXPTZNDYOB-CVDCTZTESA-N 426.630 4.632 0 40 IJAB COc1cccc([C@H](C)NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)c1 57487319 PBXRAVVRSSWMRE-HNNXBMFYSA-N 436.899 4.745 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)ccc3C)n(-c3ccccc3)c(=O)c2[nH]1 67236737 PUYNIZBUQCUSKY-UHFFFAOYSA-N 438.940 4.715 0 40 IJAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CCCN(C(=O)c3c(C(C)C)noc3C)C2)n1 72374985 YFDAKFZCXLOTSZ-LJQANCHMSA-N 448.571 4.980 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCCCC4)C2)n1 72375005 OCFDFHZXWJAACN-LJQANCHMSA-N 444.583 4.931 0 40 IJAB COc1ccc(C(C)(C)C(=O)N2CCC[C@@H](c3cc(Nc4cnccn4)cc(C)n3)C2)cc1 72375069 GQJYERDRKZYTFP-LJQANCHMSA-N 445.567 4.616 0 40 IJAB CC(=O)Nc1ccc(C)c2c1CCCN2Cc1nc(-c2cc(Br)cs2)no1 95941533 ORWIDHUQGWCOLY-UHFFFAOYSA-N 447.358 4.780 0 40 IJAB CC(=O)Oc1cc(OC(C)=O)c2c(c1C)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@H]12 104313952 LAUVHTWXNNJJDJ-PNRYVWDLSA-N 428.525 4.633 0 40 IJAB O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 223068515 BJBDMXYPWKXKIN-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223108150 BRLLOHXPEGDISI-LJQANCHMSA-N 439.408 4.780 0 40 IJAB Cc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(C)c1 223394603 BRKFYMWAQDQRTD-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224197795 RBGVIOHORADICJ-NRFANRHFSA-N 438.612 4.861 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc2C)cc1 224212047 TVCJBHZIBSUXKZ-SFHVURJKSA-N 440.540 4.759 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Cl)cc2C)cc1 224222591 UMRQEVXSICYXAY-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 224778106 XYNNPVBIYSKMSE-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc[nH]2)cc1Cl 225121534 BZWXAWZXBSHQSK-UXHICEINSA-N 439.972 4.835 0 40 IJAB CCC1(CC)C[C@H](NS(=O)(=O)Cc2cccc(Br)c2)c2ccccc2O1 225194986 MLLKXRIAXOQSGQ-SFHVURJKSA-N 438.387 4.951 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 225639686 ABQBKMNXFDEAOV-IIBYNOLFSA-N 434.939 4.580 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2snnc2-c2ccc(Cl)cc2)CC1 225771351 NGSHSNAPRUAYER-UHFFFAOYSA-N 433.364 4.783 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3cc(Cl)ccc3C)cc2)cc1 225984171 FXPGPCSPCOBKHW-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB c1ccc(COc2ccccc2CN2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)nc1 257222348 DSXYWFBYFQCRCP-QHCPKHFHSA-N 439.559 4.900 0 40 IJAB O=C1N(CC2CC2)CC[C@@]12CN(C(c1ccccc1)c1ccccc1)C[C@@H]2c1cccnc1 306136952 QHGPRPYRTHWFAX-UHSQPCAPSA-N 437.587 4.899 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 408562513 QLUXENIPFFDOBL-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)c2ccc(Cl)cc2Cl)CC1=O 408642981 FKDPNEZFVSPHNU-INIZCTEOSA-N 448.346 4.897 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1Cl 409250226 QBXJQZSWRNJBLS-UHFFFAOYSA-N 432.973 4.918 0 40 IJAB O=C(NC[C@H]1OCCc2cn(Cc3ccccc3)nc21)c1cc(C(F)(F)F)ccc1Cl 585111628 DQSCTDKMCIBZEV-LJQANCHMSA-N 449.860 4.647 0 40 IJAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccccc1C)CCOCCO2 643572586 IFFJDAHOLYWVHO-UHFFFAOYSA-N 429.560 4.875 0 40 IJAB COc1cccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)c1 1194391536 QPBHSWIVSKRPMW-OAQYLSRUSA-N 446.366 4.868 0 40 IJAB COc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCC2)o1 730275 DLMFBWTXRMXNMH-UHFFFAOYSA-N 432.929 4.827 0 40 IJAB COc1cc([C@H]2c3cc4c(cc3O[C@H](Nc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1O 1644287 KIMKJIOHFAZKKP-CKMSVJFGSA-N 435.476 4.737 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc3nnn(Cc4ccc(Br)cc4)c(=O)c23)C1 1784991 BPNCURRXFOYNOZ-ZDUSSCGKSA-N 432.387 4.815 0 40 IJAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2091792 IEQRLANAIYHJNB-IBGZPJMESA-N 437.492 4.800 0 40 IJAB biogenic CCOC(=O)c1c(N)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)nc1-c1ccccc1 2224841 KUBCFXCCDWFAFJ-UHFFFAOYSA-N 428.496 4.515 0 40 IJAB Cc1ccc(-n2cnc3cc(NS(=O)(=O)c4ccc(Br)cc4)ccc32)cc1 2346139 BASIVLPKPDHGIT-UHFFFAOYSA-N 442.338 4.897 0 40 IJAB Cc1cc(OC(=O)CCCNC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 2359075 JIZIEZLJYFZREB-UHFFFAOYSA-N 449.503 4.592 0 40 IJAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)CCc1ccccc1 2633384 DKVQDRVRGJJKQB-UHFFFAOYSA-N 437.517 4.706 0 40 IJAB COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2703877 KRDSILAYKFPDNZ-FQEVSTJZSA-N 448.500 4.633 0 40 IJAB O=S(=O)(Nc1ccc2c(c1)CCC2)c1cc(Br)ccc1Br 3354847 VMTIVIDNYPGHMC-UHFFFAOYSA-N 431.149 4.501 0 40 IJAB Cc1ccccc1-c1noc(CSc2nnc(N3CCCCC3)n2-c2ccccc2)n1 8710819 UGRRJBDHTHOSSS-UHFFFAOYSA-N 432.553 4.908 0 40 IJAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3-c3nc4ccccc4s3)ccc2N1 8720294 ZDMQQAAWDDNANC-UHFFFAOYSA-N 435.530 4.649 0 40 IJAB CSc1nnc(CCCNC(=O)c2ccc(-c3ccccc3F)o2)n1C1CCCC1 8746031 PGMSDNQXLSVGAZ-UHFFFAOYSA-N 428.533 4.877 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC[C@@H](O)c4ccccc4)c(C)c3cc2c1C 8790733 REEWWDSBENMUFY-JOCHJYFZSA-N 433.504 4.555 0 40 IJAB biogenic Cc1csc(Cc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)n1 8987627 KNGFKAMCGUHWCD-UHFFFAOYSA-N 433.624 4.731 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 9062694 BSFZVXWLNVRJNO-UHFFFAOYSA-N 427.976 4.721 0 40 IJAB COc1ccccc1Cc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 9095481 XKFKBCCODZVZIM-UHFFFAOYSA-N 444.516 4.642 0 40 IJAB Cc1ccc(-n2c(SCc3cn4c(C)cc(C)nc4n3)nc3ccccc3c2=O)c(C)c1 9144425 VAGHROVRPYNOCG-UHFFFAOYSA-N 441.560 4.954 0 40 IJAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2-c2ccccc2)sc1C 9265256 PMKQNHJIRVQDIU-AWEZNQCLSA-N 425.539 4.720 0 40 IJAB CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(Cl)cc1Cl 9290113 XTKKOLCVVPGCQR-MRVPVSSYSA-N 443.385 4.551 0 40 IJAB Cc1[nH]c2ccccc2c1CCNC(=S)Nc1ccc(I)cc1 9382780 OCPBFTAEFOTZMU-UHFFFAOYSA-N 435.334 4.610 0 40 IJAB COc1ccccc1[C@H]1c2c(-c3ccc(C)cc3)n[nH]c2C(=O)N1c1ccc(C(=O)O)cc1 9679109 GMTJIKUSLABAAA-DEOSSOPVSA-N 439.471 4.842 0 40 IJAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(Cl)ccc32)cc1 9856128 DQZVRFYNEOZFLE-UHFFFAOYSA-N 446.890 4.533 0 40 IJAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(s1)CSc1ccccc1-2 9912104 ZPODMRLYFIAZMO-UHFFFAOYSA-N 430.576 4.608 0 40 IJAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccccc3)CC2)cc1 9956171 MHSQJSVTIBVAOS-XMMPIXPASA-N 440.609 4.574 0 40 IJAB CCCN1C(=O)[C@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21 10058810 GHXMODYLDSCOFK-QFIPXVFZSA-N 430.342 4.592 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ncc(-c2ccccc2)n1C1CC1 11264758 XWRPFRHILVHGTO-INIZCTEOSA-N 432.549 4.741 0 40 IJAB O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)c1ccc(Cl)cc1 12140518 YROKHFOWASOLAD-UHFFFAOYSA-N 428.966 4.568 0 40 IJAB CCc1ccc(Cl)c(CC)c1NC(=O)CN1CCC[C@@H](C(=O)Nc2ccccc2)C1 12328623 IWZNCANJEFCGQA-GOSISDBHSA-N 427.976 4.754 0 40 IJAB CCOC(=O)[C@@H]1C[C@@]2(CC[C@@H]3[C@@H]4CC=C5C=C(OC)CC[C@]5(C)[C@@H]4CC[C@@]32C)OC1=O 12657450 ISJDXRXJTVVHGY-XTTUVGGNSA-N 428.569 4.954 0 40 IJAB biogenic COc1ccc(-c2nnc(SCc3nnc(-c4cc5c(s4)CCCC5)o3)n2C)cc1 12739713 ZORATTAJSJEKHD-UHFFFAOYSA-N 439.566 4.773 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1nn(-c2cccc(Cl)c2)c(=O)cc1C(F)(F)F 12956943 VMFLMOJPPPDNQQ-UHFFFAOYSA-N 428.197 4.810 0 40 IJAB Cc1ccc(-c2csc3ncnc(S[C@@H](C)C(=O)Nc4ccc(C(N)=O)cc4)c23)cc1 13164813 POMZNJWONBSZHL-AWEZNQCLSA-N 448.573 4.885 0 40 IJAB CCOc1cc(-c2nn3c(-c4ccc(OC)cc4)nnc3s2)cc(OCC)c1OCC 13566790 ZGHIMBRHXZOUTQ-UHFFFAOYSA-N 440.525 4.725 0 40 IJAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4cccc(C(F)(F)F)c4)C3=O)ccc2c1 14129675 WFERWAIMUUWRMB-JOCHJYFZSA-N 428.410 4.834 0 40 IJAB CN(CC(=O)NCc1ccco1)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 14201634 NJBIOKFISXYJJU-UHFFFAOYSA-N 433.895 4.537 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1 16024721 HLPGNEGJFXHUDG-UHFFFAOYSA-N 429.545 4.934 0 40 IJAB O=C(OCC12CC3CC(CC(C3)C1)C2)c1nn(Cc2ccccc2)c(=O)c2ccccc12 16043538 OYIVDXBFZBPZOV-UHFFFAOYSA-N 428.532 4.818 0 40 IJAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C)cc3)no2)cc1 16846522 KTSXNYBWJWLIQY-UHFFFAOYSA-N 441.534 4.607 0 40 IJAB COc1cc(CCNC(=O)C2c3ccccc3Oc3ccccc32)ccc1OC(F)F 18204955 ZDXRGQFOJQRURG-UHFFFAOYSA-N 425.431 4.893 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN2S(=O)(=O)c2sc(C)nc2C)n1 19691283 XDEYLZBKGFAMEJ-HXUWFJFHSA-N 431.558 4.795 0 40 IJAB COc1cccc(CC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)c1 19694465 NUDBHMYKHXMZHP-HSZRJFAPSA-N 448.542 4.654 0 40 IJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 19931626 KDMOXDYDRJUYJX-QFIPXVFZSA-N 440.565 4.666 0 40 IJAB Cc1ccccc1N(CC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 20490048 UNAUWSDUNIPAIV-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1 24629273 NTWODENRTYDHHZ-UGSOOPFHSA-N 426.866 4.991 0 40 IJAB CC[C@H](c1ccccc1)[C@@](O)(c1ccc(OCCN2CCOCC2)cc1)c1cccs1 24717498 IEZMQMOJSXSXEJ-RSXGOPAZSA-N 437.605 4.889 0 40 IJAB biogenic COc1ccc2nc(C)c(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)cc2c1 25768991 VZAAWLJPSMSUTG-GOSISDBHSA-N 433.533 4.987 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccncc2)c1 28047401 DYEYAYQWCBXICV-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1nn(Cc2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)OCCO4)c12 36613274 RYUJMLDJYASESM-UHFFFAOYSA-N 440.503 4.689 0 40 IJAB CCOC(=O)CS[C@@H]1Nc2sc3c(c2C(=O)N1c1ccc(C)cc1)CCCCC3 36618864 ZTEZOVAJHUYATM-JOCHJYFZSA-N 430.595 4.978 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)Nc3ccc4sc(C)nc4c3)CC2)c1 36709226 HCCVQWCBYLOPTR-UHFFFAOYSA-N 436.581 4.511 0 40 IJAB c1ccc2c(SCc3csc(-c4ccsc4)n3)nc(CN3CCOCC3)nc2c1 40024549 UXCPCARALJSJBY-UHFFFAOYSA-N 440.619 4.939 0 40 IJAB COc1ccc(CCc2nnc3sc(-c4ccc(Cl)c(Cl)c4)nn23)cc1OC 45221694 OIPYUZAYKULAIY-UHFFFAOYSA-N 435.336 4.962 0 40 IJAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1cccc(F)c1 57316582 RQVRMLGMOFSCQD-UHFFFAOYSA-N 433.302 4.653 0 40 IJAB CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1 57487497 UUVNLNBZIIFIRM-UHFFFAOYSA-N 439.537 4.880 0 40 IJAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3cc(F)c(N(C)C)c(F)c3)c12 58413333 YZPUKZUGGBRMBC-UHFFFAOYSA-N 427.499 4.969 0 40 IJAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(F)cc1F 59475330 KZFQHTUBBJFPRX-UHFFFAOYSA-N 438.459 4.649 0 40 IJAB O=C(N[C@H](CC(F)(F)F)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 65513517 ICEZTJHYMRJBET-HXUWFJFHSA-N 443.469 4.937 0 40 IJAB CC1CCN(c2nccnc2Oc2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2)CC1 67334492 KOMCWZMCWUUPLD-UHFFFAOYSA-N 438.478 4.713 0 40 IJAB CC(C)CN(C[C@H](O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1 72289136 XIUIMHGVQRTYQW-QHCPKHFHSA-N 444.597 4.626 0 40 IJAB CCC(=O)Nc1ccc(C)c(NC(=O)N[C@H](CN2CCc3ccccc3C2)C(C)(C)C)c1 72289424 IZJNHRHQZYKSBC-HSZRJFAPSA-N 436.600 4.938 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)cc1)c1ccccn1 95351269 OWZBEAFCMUNVDB-UHFFFAOYSA-N 425.410 4.946 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cccc(Br)c2)S1 96117260 FOEGDMFUOOPDHB-ZBFHGGJFSA-N 436.375 4.955 0 40 IJAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C1=O 102723822 UZHWSKWLWRXIMO-BHIFYINESA-N 436.870 4.839 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)C(=O)[C@@H](C(=O)c1ccccc1)[C@H]1OC(=O)c2ccccc21 102953435 JPPDCOCQPIBKKH-OFNKIYASSA-N 447.874 4.567 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)NCCSCc1c(Cl)cccc1Cl 107089948 IMPRFBLYPYCMAX-UHFFFAOYSA-N 440.801 4.867 0 40 IJAB Cc1ccccc1-c1nc(CN2CCCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)no1 107539058 KMJGPDCFGSQZBB-VQTJNVASSA-N 426.561 4.799 0 40 IJAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)[C@@H](CC(=O)O)C[C@@H]32)C1 118929790 ZCECNGOCGUYLHX-BBRFXJNNSA-N 434.573 4.593 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220714005 CXHMGZJHNPLYJM-INIZCTEOSA-N 448.894 4.851 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(C)c1 223200892 GMZCPSMUJSHSFU-ROUUACIJSA-N 445.401 4.632 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223516801 ZSRZWLZQGMJEDE-IBGZPJMESA-N 447.044 4.949 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1C 223820099 CHUYEFCLPRABAJ-IBGZPJMESA-N 426.988 4.975 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223878687 GLJUWBRCQXQEQO-HNNXBMFYSA-N 439.408 4.947 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 224614435 KLAUJQBSHZHEJM-SFHVURJKSA-N 433.017 4.824 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224665906 MSGSJRROKREPNV-LJQANCHMSA-N 426.988 4.975 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 225170001 YZLBAUCBDLILJZ-IBGZPJMESA-N 430.589 4.950 0 40 IJAB COc1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975301 IMVPWQALOMSVKV-UHFFFAOYSA-N 444.910 4.956 0 40 IJAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226009827 AGCZCNOTPGZSSY-ROUUACIJSA-N 430.666 4.568 0 40 IJAB CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCCC3)n2)CC1 226009925 KNMCVINJHFTNTK-UHFFFAOYSA-N 430.666 4.712 0 40 IJAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4ccnc(C)n4)CC3)CO[C@H]21 257206175 BCENOTOJOGDSLX-JTHBVZDNSA-N 437.584 4.715 0 40 IJAB COc1ccc([C@@H]2[C@@H](NC(=O)[C@H](C)Cn3nc(C)c(C)c3C)[C@@H]3CCCC[C@H]32)cc1OC 257367437 REEVBVTYAJOQII-JITWTWATSA-N 439.600 4.550 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1 408665084 TUGRVSCMPONYHK-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)cc2)cc1 408679057 HYFWLQDAYRLOTC-IBGZPJMESA-N 438.549 4.819 0 40 IJAB O=C(COc1ccccc1/C=C1/SC(=O)N(c2ccccc2)C1=O)Nc1ccccc1 408901195 BXZOMVKPCFTAPG-RCCKNPSSSA-N 430.485 4.945 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1c(C)cccc1CC)S(=O)(=O)c1ccccc1 409115718 JVJSGUWMXAUQOA-UHFFFAOYSA-N 436.577 4.954 0 40 IJAB COC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21 409138663 GFKVRHAOECMHLS-ZDLGFXPLSA-N 426.881 4.709 0 40 IJAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409164659 LPNPZKACIXHNDA-UHFFFAOYSA-N 432.549 4.781 0 40 IJAB Cc1ccc(COc2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)cc2)cc1 409393648 RUKSBVGFQQJWHC-OYKKKHCWSA-N 426.541 4.961 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccnn1C(C)C)c1cn(CCC(C)C)c3cccc(c13)N2 524730690 STJPWDJLDIAFOT-DEOSSOPVSA-N 445.567 4.665 0 40 IJAB biogenic O=C(CN1CCO[C@@H](c2ccccc2Cl)C1)N1Cc2ccccc2[C@H](c2ccccc2)C1 1615056097 UUGSIZSRCOYXII-AZGAKELHSA-N 446.978 4.888 0 40 IJAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1c(C)ccc(C)c1C 958638 YUMBTFNPLJNUSU-UHFFFAOYSA-N 448.519 4.899 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCCc1ccccc1)c1cccc(Cl)c1 2344997 WFROQRJAOGOEIX-UHFFFAOYSA-N 438.940 4.739 0 40 IJAB COc1cccc(C[C@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 2583013 BAQRRKLRSXHSAM-SANMLTNESA-N 431.488 4.620 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2652321 BFTFQMSYSIGGME-UHFFFAOYSA-N 443.743 4.967 0 40 IJAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1 2780166 PUBABPVZWKEUCJ-UHFFFAOYSA-N 447.457 4.979 0 40 IJAB COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cccc(F)c1)CC2 3006486 YVJVWQMFOPBTQZ-QFIPXVFZSA-N 439.458 4.801 0 40 IJAB COc1ccc(OC)c(NC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)c1 3239765 AASBLSGPIFBKLI-LDADJPATSA-N 441.480 4.627 0 40 IJAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1 3652828 YBSHLASVSIXTBL-HMAPJEAMSA-N 446.478 4.896 0 40 IJAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3cccc(C)c3)CC2=O)c1 8758501 LWOPWGABLDFYIE-HXUWFJFHSA-N 441.531 4.931 0 40 IJAB O=C1C[C@]2(CC(c3ccc(Cl)cc3Cl)=NO2)C(=O)N1c1ccc2ccccc2c1 8769168 LMOPQHLYLNVECS-JOCHJYFZSA-N 425.271 4.973 0 40 IJAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)N[C@H]1CCSc2c(F)cccc21 9218778 JGVSQEBPRNWTJZ-AWEZNQCLSA-N 448.873 4.841 0 40 IJAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c1C 9238262 DASANNYKMLNWFL-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)C1CCC(Cn2cnc3ccccc3c2=O)CC1 9488738 HNTRXSWSTWSWDD-UHFFFAOYSA-N 429.442 4.860 0 40 IJAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCC1(N2CCCCC2)CCCCC1 9504078 GRIFTVZMPYBTSY-UHFFFAOYSA-N 430.980 4.628 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1NC(=O)c1ccco1 9663396 CQSSGWRMWPZNOT-UHFFFAOYSA-N 447.274 4.943 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3csc(C)n3)[C@H]2c2ccccc2)cc1 9781553 NOAYQMHMCKNOCT-FYYLOGMGSA-N 436.533 4.688 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)O[C@H](C)C(=O)c3ccc(F)cc3)s2)cc1OC 10694598 FBPOBLTWKKRHLJ-CYBMUJFWSA-N 429.469 4.703 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)Cn2c(-c3cscn3)nc3ccccc32)c(OC)c1 11261846 WRVOWSQJEMNJCD-FQEVSTJZSA-N 448.548 4.541 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 12550170 RCSVQCSCHSUYGX-UGSOOPFHSA-N 448.748 4.509 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc(F)cc3)cc2)cc1C 12605658 YXKLSBWYHKTDMG-UHFFFAOYSA-N 426.513 4.516 0 40 IJAB O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1csc(COc2ccc(F)cc2)n1 12868099 RBDLNRZHQVNMMK-UHFFFAOYSA-N 436.295 4.926 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12975916 RNRADLIYKSLMPR-INIZCTEOSA-N 441.549 4.781 0 40 IJAB CCCCc1noc([C@H](C)Sc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)n1 13009281 LJRCEDPKAOKKRX-ZDUSSCGKSA-N 448.614 4.562 0 40 IJAB Cc1cc(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)c(C)n1Cc1ccccc1 13127163 UFBXPDBUQQNFHL-SFHVURJKSA-N 442.610 4.571 0 40 IJAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1cccnc1 13151076 DEUNRUCGRHMXJN-XMMPIXPASA-N 428.536 4.622 0 40 IJAB COc1cc2c(cc1OC)[C@@H](C)N(S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)CC2 13576471 JOKROAQISFSOKN-LLVKDONJSA-N 449.878 4.684 0 40 IJAB O=C1c2n[nH]c(-c3ccc(F)cc3)c2[C@H](c2cccnc2)N1CCc1c[nH]c2ccccc12 13691597 FLOUJQOABOPRKO-VWLOTQADSA-N 437.478 4.880 0 40 IJAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 16048029 VOXJPGURPDVLCO-UHFFFAOYSA-N 426.494 4.515 0 40 IJAB CCOc1cc(CNC[C@H](C)O)cc(Br)c1OCc1ccccc1Cl 16688653 SQBYLGASSRVYFE-ZDUSSCGKSA-N 428.754 4.551 0 40 IJAB O=C(Cc1csc(-c2cccc(Br)c2)n1)NCCc1c[nH]c2ccccc12 17295899 WROGTLNHRNMNIG-UHFFFAOYSA-N 440.366 4.955 0 40 IJAB COc1cc2c(cc1NC(=O)CCN1C(=O)[C@@H](C)Oc3ccccc31)oc1ccccc12 18230695 BTBMMDKJQJIDKY-OAHLLOKOSA-N 430.460 4.737 0 40 IJAB O=c1[nH]c2c(cc1CNc1cccc(O)c1)c(-c1cccc(F)c1)nn2-c1ccccc1 19374472 HBAMACTWNMNIPE-UHFFFAOYSA-N 426.451 4.838 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3sc(C)nc3C)cc2n1 19522208 ZCPCGIQQXVUEHN-OAHLLOKOSA-N 437.491 4.751 0 40 IJAB COc1c(Cl)cc(C(=O)Nc2ccc(I)cc2F)cc1Cl 19630994 UQDIBFMLYPPDKR-UHFFFAOYSA-N 440.039 4.998 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccccn2)nc2c1CCCN2Cc1cccc(F)c1 19706786 XSZRWKCRLLYCGM-QHCPKHFHSA-N 445.542 4.639 0 40 IJAB CCc1nn2c(C)c(C(=O)Nc3ccccc3)nnc2c1-c1ccc(Br)cc1 20672829 FZMIUAUXHZQITH-UHFFFAOYSA-N 436.313 4.677 0 40 IJAB COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1cccc(C(F)(F)F)c1 20729179 CLZVNCMYNAXIBG-INIZCTEOSA-N 430.386 4.749 0 40 IJAB CC(C)(C)c1ccc(OC[C@@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1 22869358 CJUGRFOGUCESEY-SFHVURJKSA-N 434.561 4.862 0 40 IJAB Cc1nc(-c2cccc(NC(=O)COC(=O)CCC(=O)c3ccc(Cl)cc3)c2)cs1 23221174 REEIMLQJJWBPDU-UHFFFAOYSA-N 442.924 4.917 0 40 IJAB Cc1ccc2c(C)c(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCN(C)CC3)oc2c1C 27662209 VVYWHXKACDQDDQ-QFIPXVFZSA-N 439.987 4.730 0 40 IJAB CC(=O)N(c1ccccc1)c1nc([C@H]2NC(=O)c3sc4nc(C)cc(C)c4c3N2)cs1 28923140 KNHYYNWEFVSLBP-LJQANCHMSA-N 449.561 4.908 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C2CC2)cc1Cl 32604179 HXGMNDNZQTZWLB-UHFFFAOYSA-N 432.908 4.812 0 40 IJAB O=C(NCc1cccc(OCc2ccccc2)c1)C(=O)Nc1cccc(Cl)c1Cl 32937367 CJWNZYXLYHPESU-UHFFFAOYSA-N 429.303 4.827 0 40 IJAB CCOc1cc(C(=O)OC)cc(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)c1OCC 40478265 CVLXESJYNIOPBL-UHFFFAOYSA-N 443.887 4.566 0 40 IJAB CCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2ccc(OC)c(Cl)c2)C1 44803594 SBGZBYNEOYTBIP-OAHLLOKOSA-N 440.931 4.546 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1Br 44845521 RBDQGARTKFWFKB-OAQYLSRUSA-N 446.366 4.834 0 40 IJAB COc1cc(OC)c(C(=O)OCc2nc3cc(C(F)(F)F)ccc3s2)cc1OC 48325351 XLRDNCJNFRJUOB-UHFFFAOYSA-N 427.400 4.698 0 40 IJAB COc1cccc(/C=C/C(=O)NC2(c3ccc(Br)cc3)CC2)c1OC(F)F 59360962 JGHUUFOQQABKTQ-BJMVGYQFSA-N 438.268 4.878 0 40 IJAB O=C(c1cc(N2CCCC2=O)cc(C(F)(F)F)c1)N1CCC(Sc2ccccn2)CC1 72298004 POZPHWZLPLSAKS-UHFFFAOYSA-N 449.498 4.624 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccc(C)c(C)c2)CC1 72345028 PRVJDMSDPWBPMT-UHFFFAOYSA-N 427.592 4.936 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(NC(N)=O)c(OC)c2)cc(-c2ccccc2)c1OC 89990929 LLOQOORBGJPNGB-UHFFFAOYSA-N 435.480 4.512 0 40 IJAB COc1cccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)c1OC 96222896 XFDBJXJREGDSKC-GOSISDBHSA-N 444.439 4.624 0 40 IJAB biogenic C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)c1ccc(Br)cc1 101158420 LALZCFICJVRKKP-LSHDLFTRSA-N 443.128 4.890 0 40 IJAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 101554661 SMIQCXYKJPZTIA-GCJKJVERSA-N 436.515 4.547 0 40 IJAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1OC 102669742 JEJYFVLRXKTNRC-KOSHJBKYSA-N 430.508 4.977 0 40 IJAB CCOC(=O)[C@@H](C(=O)CSc1nccn1-c1ccccc1C(C)C)c1nc(C)cs1 103076394 SEUFRPCLZNNXGQ-IBGZPJMESA-N 443.594 4.769 0 40 IJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)[C@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5 118936463 XCHXXLHWYKBVFJ-YBUMVZPESA-N 446.628 4.544 0 40 IJAB CCOC(=O)c1cn(Cc2cc(F)cc(F)c2)c2cc(C(F)(F)F)c(F)cc2c1=O 199729522 BXSKUJRBVOOLQQ-UHFFFAOYSA-N 429.316 4.663 0 40 IJAB CC[C@@H](C(=O)N1CCCc2ccccc21)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220688296 MOQUDIJZNFFZBI-KRWDZBQOSA-N 441.380 4.517 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(C)cc2)o1 223003589 BRMVZPSSGRGGLZ-LEWJYISDSA-N 425.579 4.753 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 223207593 UHMAPDBSOVBWTR-MSOLQXFVSA-N 445.401 4.714 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 223401589 MTYHYVVBEIAWQK-NRFANRHFSA-N 430.976 4.749 0 40 IJAB C[C@H](NC(=O)c1ccc(OCc2ccccc2Cl)cc1)c1ccc(S(C)(=O)=O)cc1 223861946 OZVWONFEILNRJY-INIZCTEOSA-N 443.952 4.814 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 224208643 SXJGHLKUIUAZGW-GOSISDBHSA-N 433.017 4.930 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 224305774 BASHPZNWFVDECO-UHFFFAOYSA-N 438.549 4.780 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccc(C)c(C)c3)ccc2C)cc1 224322686 HHQGDFLLPWHJCD-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224354222 LQYWKFCMUFYFPV-FQEVSTJZSA-N 436.980 4.656 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 224474822 WLNLFCGCJVMNKE-FQEVSTJZSA-N 437.367 4.624 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 224660921 XUTLIQFLIDVPJH-LJQANCHMSA-N 442.987 4.975 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 224846944 WEFNHNPWQZZNFZ-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C 225231563 HXRWPPJFNZYMGI-SFHVURJKSA-N 445.401 4.634 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 225338186 AQSNDFDOPCYXNK-HRAATJIYSA-N 437.005 4.633 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225492961 WBPTYQRAJGXDNL-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225497646 JSXYESXISZNOLN-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 225538929 ZQMKATWCQNHQOX-XMMPIXPASA-N 434.967 4.577 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 225656702 YVWNWIRVOGSGJA-XXBNENTESA-N 428.548 4.543 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225664769 GDRWXKXYJCGTMW-VGSWGCGISA-N 448.579 4.920 0 40 IJAB O=C(c1cccc2cccnc12)N1CCC[C@]2(CC1)CN(c1cccc(Cl)c1)C(=O)O2 257199802 AAWGKYXBGMOJGZ-DEOSSOPVSA-N 435.911 4.910 0 40 IJAB CCn1cc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccccc4)o3)on2)cn1 257239304 HOSJPWQSIBNPQK-NRFANRHFSA-N 431.496 4.504 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409209425 FLDFXNQCLOIBJW-RGVLZGJSSA-N 443.496 4.640 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409390106 JKUMPGYLLGLYOL-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)CC(C)C)cc2c1OCCO2 1848356591 HBNIININJLDPRU-RYMYZIDMSA-N 443.584 4.511 0 40 IJAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccccc3F)CCCC[C@H]12 2037980943 NVFJZZXFWXYXTA-JWQCQUIFSA-N 440.559 4.510 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)Nc3ccccc3)cc2c1 879850 QRFDIFWOYUQFLM-UHFFFAOYSA-N 429.545 4.936 0 40 IJAB COc1cc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)ccc1OCc1ccccc1 993911 UISBMTCINBGDTO-HYARGMPZSA-N 442.471 4.577 0 40 IJAB CCc1cc([C@H](c2ccc(OC)cc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298682 KRTPZZZUKHYMAS-DEOSSOPVSA-N 449.620 4.908 0 40 IJAB CCOC(=O)c1ccc(Oc2coc3cc(OC(=O)N(CC)CC)ccc3c2=O)cc1 1448076 SSWONBRNDQJBEL-UHFFFAOYSA-N 425.437 4.603 0 40 IJAB biogenic O=C1CS[C@@H](c2cccc(Cl)c2)N1N1C(=O)CS[C@H]1c1cccc(Cl)c1 1586268 MMXQVWFBLVIXPF-ROUUACIJSA-N 425.362 4.757 0 40 IJAB Cc1cc(C)c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c(C)c1 1784949 NWNPQCQQUIQTQQ-INIZCTEOSA-N 438.597 4.568 0 40 IJAB CCCc1nc2oc3c(NCCCN(CC)CC)ncnc3c2c2c1COC(C)(C)C2 2360132 KWFILPKJVMLFQE-UHFFFAOYSA-N 425.577 4.719 0 40 IJAB CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2406320 XXBDBVVWEIRXMO-VGSWGCGISA-N 435.545 4.856 0 40 IJAB CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12 2480684 VNJBKJNTAJCKOL-UHFFFAOYSA-N 431.510 4.898 0 40 IJAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 2655280 YORIXBYCYLGTEM-UHFFFAOYSA-N 430.430 4.708 0 40 IJAB Cc1cccc(CN2CCc3c(OCC(=O)Nc4cc(C)cc(C)c4)cccc3C2=O)c1 2716555 MUOPULVQHBPUPB-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB CCOC(=O)Nc1ccc2c(COC(=O)c3cc4c(s3)CC[C@@H](C)C4)cc(=O)oc2c1 3380958 YAUNUTDLSUKWAC-CYBMUJFWSA-N 441.505 4.905 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1ccc(Cl)cc1 8435650 CQMRXNULWZNTSJ-UHFFFAOYSA-N 449.967 4.967 0 40 IJAB COc1ccc2c(C)c(CCC(=O)Nc3ccc(N4CCC(C)CC4)cc3)c(=O)oc2c1 9410547 QROMJTGIUGKZQN-UHFFFAOYSA-N 434.536 4.918 0 40 IJAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)cc1 9427641 IELVTZYXNRDHDM-UHFFFAOYSA-N 445.610 4.976 0 40 IJAB C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 9540344 KXBWKHJQOUNDAT-PEYGBLKVSA-N 432.564 4.568 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N[C@@H](C)c3ccccc3)c2Cl)cc1 9811835 UZMACNAHGSUSRA-FUHWJXTLSA-N 439.943 4.624 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 10812340 VEXVRBJOBXYMST-KRWDZBQOSA-N 434.970 4.737 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C1 11074687 OOLPPKVPYFSIPR-HXUWFJFHSA-N 447.966 4.989 0 40 IJAB COc1ccc([C@H]2NC(=S)N(c3ccc(C)cc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1 11553618 KLWASFAWVRQXAB-JOCHJYFZSA-N 448.548 4.649 0 40 IJAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1nc(-c2ccccc2)n2c1CCCCC2 12544357 FARFOGPJCVEJLT-UHFFFAOYSA-N 428.536 4.555 0 40 IJAB CCOC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccccc1C(F)(F)F 12555262 DSQWUQFZDWDJDI-UHFFFAOYSA-N 426.398 4.986 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12637250 ZKAZFMHQWSFDTF-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)NC3CCCCC3)cc2c1 12707727 MCHCDOJYVLFNOT-UHFFFAOYSA-N 449.551 4.590 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1 12944711 DERUOSYBMIISLP-XMMPIXPASA-N 428.536 4.804 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12997365 XYLCZDYBNGDBIP-PGMHBOJBSA-N 443.507 4.876 0 40 IJAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4ccc(Br)cc4)cc3)nn2)n1 13009667 YRANFYWTXOIRMM-UHFFFAOYSA-N 449.312 4.729 0 40 IJAB COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccccc2F)cc1OC 13030808 JIUBWTDQSFUZOX-UHFFFAOYSA-N 447.510 4.604 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 13117033 NQSJLQMPZUCBKN-SFHVURJKSA-N 429.549 4.607 0 40 IJAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 13128456 IZHCEQFGDSUKCS-HSZRJFAPSA-N 426.472 4.520 0 40 IJAB COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 13135022 FXPANCPOLRNVHO-IAGOWNOFSA-N 447.560 4.876 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13495569 BLAFPERYASGEEG-OAQYLSRUSA-N 448.571 4.715 0 40 IJAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13495575 RUOBHYKBWYGONJ-QFIPXVFZSA-N 446.555 4.685 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc(F)cc4)c(C)c13)CCC(C)(C)O2 13720155 YQRQJBVSBJOUDG-UHFFFAOYSA-N 425.456 4.534 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2 16806536 MTDVBFVVQPMTCT-UHFFFAOYSA-N 436.426 4.635 0 40 IJAB O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 17169621 JTGAPMTVCFCVHL-UHFFFAOYSA-N 436.533 4.552 0 40 IJAB Cc1cccc(-c2ccccc2C[C@]2(C(N)=O)CCN(C(=O)CCc3ccccc3)C2)c1 19235472 XPHFKVQDHOEEHV-MUUNZHRXSA-N 426.560 4.541 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3o2)c1 19645960 HXITXUJCTOIDNT-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@H]3c3nc(N(C)C)ncc3-c3ccc(F)cc3)c2c1 19694435 ZPWYVWYIYOLRTK-NRFANRHFSA-N 444.514 4.511 0 40 IJAB CCCn1c(CN2CC[C@@H]3[C@H]2CCCC(=O)N3Cc2cccc(OC)c2)nc2ccccc21 19713320 DUFUDXLMJUUEFY-JWQCQUIFSA-N 446.595 4.611 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2CC1CCCCC1 19743137 KQXLPDFFLOSDTE-QFIPXVFZSA-N 438.616 4.888 0 40 IJAB CCN(CC)C(=O)c1cnc([C@@H]2CCN(C(=O)c3ccccc3-c3ccccc3)C2)nc1C 19757331 JZTWQVAIKKWGMO-OAQYLSRUSA-N 442.563 4.564 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1)c1ccccc1 20456270 WJQFBMPTIPDMTO-HSZRJFAPSA-N 436.577 4.766 0 40 IJAB CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1 32622758 CLCNMGICOYYMGW-XMMPIXPASA-N 448.563 4.859 0 40 IJAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1O 37866339 GKNCBQAUZHEXLO-HSZRJFAPSA-N 442.471 4.577 0 40 IJAB O=C(NCc1sccc1Br)[C@H]1CCCN(c2nc3ccccc3s2)C1 58767105 PMXNNKRCTHQYLO-LBPRGKRZSA-N 436.400 4.653 0 40 IJAB CCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 64837167 KSORQBJTGFSOKL-UHFFFAOYSA-N 447.516 4.592 0 40 IJAB CC(=O)N1CC[C@@H](c2c(C(=O)N(C)CCOc3ccccc3F)sc3ccccc23)C1 72352615 NLMINTFKINULEM-QGZVFWFLSA-N 440.540 4.527 0 40 IJAB O=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)c1cc(Br)ccc1Cl 77101174 SFUGPXAJPZIVFU-UHFFFAOYSA-N 448.670 4.761 0 40 IJAB O=C(CCC(=O)N1CCC[C@@H]1C[C@H](O)c1cccs1)c1ccc(Br)cc1 79045415 SRUAABSURDRTGD-AEFFLSMTSA-N 436.371 4.588 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)N1CCN(c3ccccc3F)CC1)oc1ccccc12 89518882 DFSPTFFPFKCHMG-KRWDZBQOSA-N 447.510 4.883 0 40 IJAB CC(C)[C@@H]1CCCN1c1ccc(NC(=O)c2cc(N3CCNC3=O)ccc2Cl)cc1F 95465583 WFBBRFGVMFNZMN-FQEVSTJZSA-N 444.938 4.886 0 40 IJAB CC(=O)Nc1cccc(OCCNC(=O)Nc2cc(Cl)c(C)cc2Br)c1 95943821 PSKNEWXNXLHBJE-UHFFFAOYSA-N 440.725 4.570 0 40 IJAB COc1cccc(CCNC(=O)c2cc3c(c4ccccc4n3C(C)C)n2C(=O)N(C)C)c1 96146434 RHWSCJFAEROISD-UHFFFAOYSA-N 446.551 4.688 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1)c1ccccc1 217609239 HKGCANPMNUMKRN-QGZVFWFLSA-N 428.554 4.727 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cc(C)ccc1C)S(C)(=O)=O 220533641 IBZJURWXPYYYBK-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220543951 SKNKSBXLHDLACU-QGZVFWFLSA-N 428.476 4.506 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)c(C)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220583748 ZCIGGDLZQARGLC-PKTZIBPZSA-N 430.614 4.732 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220683339 JHTXCIZRNKCJJE-HNNXBMFYSA-N 435.760 4.830 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 222946436 BBAVKHLKTDNDMX-OAQYLSRUSA-N 435.395 4.910 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1-c1nccs1 223525632 VSKPHVMFZYVOQB-LEWJYISDSA-N 446.605 4.513 0 40 IJAB COCc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 223951317 PCKOVALLXLCFQP-UHFFFAOYSA-N 438.549 4.811 0 40 IJAB COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 223955591 RSDFFYLFUYWTKV-UHFFFAOYSA-N 430.913 4.540 0 40 IJAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COc1ccccc1 224093666 FIMLYVLOOZWMOX-DHZHZOJOSA-N 442.559 4.745 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C 224112660 OWEAILRXJQURGI-NRFANRHFSA-N 426.626 4.726 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 224137593 ZNPPIDIQPFUHEK-QHCPKHFHSA-N 426.626 4.789 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224207865 ZUTOIHRHANOSGI-INIZCTEOSA-N 437.367 4.562 0 40 IJAB CC(C)c1ccc(OCC(=O)NCc2cccc(CN3CCCC3)c2)c(Br)c1 224617862 WVDVHNMMVODMAO-UHFFFAOYSA-N 445.401 4.864 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 224835735 DLEUVVAQGRVTEL-IBGZPJMESA-N 430.976 4.751 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225568987 PTPNMRNCZBWFQD-GOSISDBHSA-N 445.003 4.958 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3ccncc23)C1)C1(c2ccccc2F)CCCC1 257216693 CVSFVMXXMGIFHP-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)c1 408605397 KALKIJCGQAKTMI-UHFFFAOYSA-N 442.924 4.904 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 408677364 CZVLTTYTLVFBSR-OAQYLSRUSA-N 442.512 4.731 0 40 IJAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3N3CCC(C)CC3)CC2=O)cc1 408706737 CWKKYOYZSFQYCT-FQEVSTJZSA-N 435.568 4.703 0 40 IJAB COc1ccc(N2C(=O)/C(=C\c3ccncc3)N=C2c2ccccc2Br)cc1 408847974 WGQIJWSYLJIXDA-XSFVSMFZSA-N 434.293 4.687 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)o2)cc1C 409013612 LAAQWSZZQUVMGY-UHFFFAOYSA-N 441.553 4.610 0 40 IJAB Cn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c2ccccc21 409413475 BBBCUVRVWQGBDA-XFSKLVCQSA-N 431.624 4.923 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](c4nc(-c5ccc(Cl)cc5)no4)C3)n[nH]2)o1 588114309 OFFJWEKBJYKEIR-OAHLLOKOSA-N 437.887 4.701 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Cl 881956 ZUWFHXGAJGDUAB-UHFFFAOYSA-N 439.924 4.728 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1O 915857 GBDSQKWMJCRXNX-UHFFFAOYSA-N 446.532 4.688 0 40 IJAB CC[C@H](C)OC(=O)[C@@H](C)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O 958421 RHQUUHOWSSSNTQ-GOEBONIOSA-N 441.553 4.538 0 40 IJAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)NC1CCCCC1 1339522 RKJLYESCBZDAEX-UHFFFAOYSA-N 441.626 4.636 0 40 IJAB CCOC(=O)c1sc(NC(=O)Cc2cccc3ccccc23)c(C(=O)OCC)c1C 1465824 DHPUXZOWHNJNDQ-UHFFFAOYSA-N 425.506 4.744 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2444886 TWWBCCXPAQIUMA-UHFFFAOYSA-N 430.320 4.853 0 40 IJAB O=C(CSc1nnc2sc3ccccc3n12)Nc1ncc(C(F)(F)F)cc1Cl 3287959 UQUCIYHZKGJRGM-UHFFFAOYSA-N 443.863 4.742 0 40 IJAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 3636295 LBOYBDLADORTFZ-VWLOTQADSA-N 432.545 4.764 0 40 IJAB biogenic CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(OCCC(C)C)cc2)N2C(=O)CCSC2=N1 3637564 APEUATQEXVUQDZ-JOCHJYFZSA-N 444.597 4.961 0 40 IJAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1Cc1ccc2c(c1)OCO2 3656125 WSFOJMAAWFTTMH-QFIPXVFZSA-N 447.393 4.545 0 40 IJAB O=C(N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)C12CC3CC(CC(C3)C1)C2 4967021 COLSRPJXZOWQKV-UHFFFAOYSA-N 425.573 4.814 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)Nc1ccccc1C(=O)NCC(F)(F)F 8735495 CGAZPOKTLSGRLH-UHFFFAOYSA-N 428.410 4.663 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1OCC 9194996 QNTQKPFRNDHHHM-CYBMUJFWSA-N 431.876 4.593 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(N4CCCCCC4)cc3)n2)cc1 9220811 PDSDEBVMGIPEFZ-UHFFFAOYSA-N 437.569 4.592 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccccc3)cc2c1 9266832 VJFBCDFHBVMQLT-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3ccccc3OC)c3ncnn32)cc1 9288994 PPLBGACHIJKNBQ-PKTZIBPZSA-N 440.503 4.677 0 40 IJAB O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)Nc1ccccc1C(F)(F)F 9365565 XJTGRLHNTILTBR-UHFFFAOYSA-N 444.504 4.807 0 40 IJAB CCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435550 JUWXMITWEFPGAN-UHFFFAOYSA-N 442.556 4.682 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 9466861 OQIOIXKCISDERT-JOCHJYFZSA-N 428.517 4.966 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)cc(-c3ccccc3)nc21 9530875 PISOVWBWVCBKMP-HNNXBMFYSA-N 441.491 4.651 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCCOc3ccc(C(C)=O)cc3)n2)cc1 9583602 ZLRCHCGBPVWTGP-UHFFFAOYSA-N 437.521 4.769 0 40 IJAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCS[C@@H]1c1ccccc1F 9602823 MESDQROSSKKVIQ-QGZVFWFLSA-N 432.571 4.787 0 40 IJAB CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(C)cc4)n[nH]3)sc2c1 9669824 TZKPSDSFZQRZPG-UHFFFAOYSA-N 425.539 4.519 0 40 IJAB O=C(CSc1nnc2ccc(-c3ccccc3)nn12)Nc1ccc(Cl)c(Cl)c1 9829043 ICXMWUBHENLHPR-UHFFFAOYSA-N 430.320 4.829 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2nccs2)c1 10233045 OJLLNOYOVOFPMN-GOSISDBHSA-N 438.892 4.970 0 40 IJAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)c1 10327756 GNLFTHDXLLMGSU-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc(=O)c2ccccc2o1)OCCO3 10368524 FNNMKLARGNXVGM-MRXNPFEDSA-N 431.488 4.593 0 40 IJAB COc1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 12285071 WQXQHNGLFPYYDO-VWLOTQADSA-N 432.545 4.764 0 40 IJAB CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=S)NCC(C)C)ccc21 12323934 STYSNDKLGOKTBH-UHFFFAOYSA-N 428.631 4.698 0 40 IJAB CSc1cccc(N2C(=O)N(Cc3ccc(F)cc3)c3ccccc3S2(=O)=O)c1 12414813 ZHWLYAWCWSHAJL-UHFFFAOYSA-N 428.510 4.883 0 40 IJAB CC(C)OC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccccc1Cl 12856461 UNQQRZUSOGHIGC-INIZCTEOSA-N 427.909 4.561 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)c2ccccc12 12866154 NZODJOTYWBGCBB-KRWDZBQOSA-N 434.511 4.717 0 40 IJAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](c1cccs1)C3 13638423 VCBLWQFJXQMZFJ-HNNXBMFYSA-N 449.532 4.534 0 40 IJAB O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)Cc1c(Cl)cccc1Cl 13678925 UETWQTBLMYMIAT-UHFFFAOYSA-N 449.359 4.865 0 40 IJAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccccc1CCc1ccccc1 13685003 GHBXLWMRLMPILG-JOCHJYFZSA-N 428.532 4.633 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 14273632 ZXUBWHFSBRYDEP-UHFFFAOYSA-N 449.982 4.988 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@H]3C)c3ccccc3n2)cc1 14360516 BXQRSAZQOYHAEU-VGOFRKELSA-N 432.520 4.762 0 40 IJAB COc1ccc2nc(NC(=O)C3CCN(C(=O)c4cccc5ccccc45)CC3)sc2c1 16695613 VUHRGQUTQMQAJP-UHFFFAOYSA-N 445.544 4.949 0 40 IJAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)c1 16750415 QTYFTDVTORTBDS-WMZHIEFXSA-N 433.504 4.696 0 40 IJAB Cc1ccc(-c2ccc(OCCNC(=O)C3c4ccccc4Oc4ccccc43)nn2)cc1 17051688 VXAZVQXPFORVBF-UHFFFAOYSA-N 437.499 4.885 0 40 IJAB C[C@@H](CC(=O)N1CCC[C@@H](c2nc(Nc3ccccc3)n3ccsc23)C1)n1cccn1 19455178 UBATVIMKZYNDPI-ZWKOTPCHSA-N 434.569 4.693 0 40 IJAB COc1ccc(CN2CCC(O)(Cn3cccc4cc(C(F)(F)F)nc3-4)CC2)c(C)c1C 19577296 LYTAMNYHFNYZPA-UHFFFAOYSA-N 447.501 4.659 0 40 IJAB Cc1ccc(Cc2cc(C)nc(C3CCN(C(=O)c4noc(C)c4CN(C)C)CC3)c2)cc1 19691717 XZJNLBRHDDWGOT-UHFFFAOYSA-N 446.595 4.667 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCCN3Cc3ccc4ncccc4c3)nc21 19740956 NNXUKUFIZBDDAT-QHCPKHFHSA-N 429.568 4.750 0 40 IJAB O=C(CC1CCCC1)N1CCC[C@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 19742795 PNQMRAKRBSEQFO-IBGZPJMESA-N 435.547 4.995 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CCCc2ccccn2)ncc1C(=O)Nc1ccccc1 19755772 NFGQXSCHYLRLNE-HSZRJFAPSA-N 443.551 4.509 0 40 IJAB CC[C@@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22428100 ASTNENRFWWHMDB-XMMPIXPASA-N 436.577 4.766 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1 25277255 SDJUYIBOKUNTGO-UHFFFAOYSA-N 449.511 4.874 0 40 IJAB CCN(CC)[C@H](CNC(=O)c1cc(=O)c2cc(C)cc(C)c2o1)c1ccccc1Cl 28289029 VLZKSTRMQGXIIP-HXUWFJFHSA-N 426.944 4.876 0 40 IJAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2ccc3ccccc3c2)C2CC2)cc1 29075828 KVOIYPUJRPAAHW-UHFFFAOYSA-N 426.438 4.937 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N(Cc2ccco2)Cc2ccco2)C1 30471388 GNOMQHIHIOICHL-SFHVURJKSA-N 426.900 4.607 0 40 IJAB C[C@@H]1Sc2ccc(C(=O)Nc3ccnn3Cc3cccc(Cl)c3Cl)cc2NC1=O 32810814 GRPFRZBBFVRHER-NSHDSACASA-N 447.347 4.923 0 40 IJAB CC(=O)N[C@@H](CC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccs1 32879141 XNAGFGIJHNSGIW-OFNKIYASSA-N 431.561 4.745 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)COc4c(C)cccc4C)cc3)cc(=O)n2o1 35429516 LWIKKRWRPRYUAW-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)cc1OC 38678226 ZNWFTVNQYFIZOH-UKTHLTGXSA-N 442.515 4.554 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@H](c2nnc3ccccn23)C1 40011929 ZSHLDVNUFACXOY-AWEZNQCLSA-N 439.878 4.505 0 40 IJAB CC(C)(C)C(=O)Nc1cccc(C(=O)NC2CCN(c3nc4ccccc4s3)CC2)c1 48341901 YVIIZRJJMUEACQ-UHFFFAOYSA-N 436.581 4.680 0 40 IJAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCN(c5ccccc5Cl)CC4)nc23)c1 48989985 BXRNIUQKPPIAPK-UHFFFAOYSA-N 436.968 4.940 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)COc4ccc([C@@H](C)CC)cc4)c3)nn12 57316958 TWUQRIFNKZUXIE-HNNXBMFYSA-N 435.553 4.946 0 40 IJAB C[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 57486981 QSPOAODDJZPJEB-AWEZNQCLSA-N 434.418 4.505 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccc(F)cc1 57487793 GJYHFXMDHPMQKK-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB C[C@@]1(C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)Sc2ccccc2NC1=O 72243356 ULUWKDRSUVLKPS-FQEVSTJZSA-N 429.954 4.583 0 40 IJAB COC(=O)[C@@](C)(c1ccc(Br)cc1)N(C)C(=O)c1ccccc1C(F)(F)F 72292699 UIQHDEGOJIQQBT-GOSISDBHSA-N 444.247 4.628 0 40 IJAB COc1ccc(CN2CCc3nc(C4CCN(C5CCCCC5)CC4)ccc3C2=O)cc1 72355736 KFXWYRAPDFWFCQ-UHFFFAOYSA-N 433.596 4.801 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3cccc(C)c3)s2)c1C 89984771 PVOAMKJBTXVQKR-UHFFFAOYSA-N 430.555 4.687 0 40 IJAB CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=S)N21 96306150 PRPKFSKXGARBKF-QGZVFWFLSA-N 440.366 4.724 0 40 IJAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(Cc6ccncc6)CC5)(C4)C2)C3)cc1 100072548 TYCQGKHTGPFPMN-QULSYZCUSA-N 429.608 4.572 0 40 IJAB COc1cc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC 107438463 XQDBFSIYPHIEGL-UHFFFAOYSA-N 434.867 4.871 0 40 IJAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccccc1Cl 108139425 GRRGMTJTVQOOKH-UHFFFAOYSA-N 441.771 4.998 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 220583604 ZCIGGDLZQARGLC-DHIUTWEWSA-N 430.614 4.732 0 40 IJAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223593961 ZNKUDINNLMLJRT-OALUTQOASA-N 434.348 4.613 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cc(C)ccc1C 223924018 DATCVDMYFYCNJY-SFHVURJKSA-N 445.401 4.552 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1C 224021829 FHHHDIUDBWFSCG-AREMUKBSSA-N 428.576 4.704 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N(C)Cc3ccc(F)cc3)c2)cc1 224105356 PASVNEBXZDHNLC-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cc(C)cc(C)c1 224197299 BDFSOXBBUHGGHD-UHFFFAOYSA-N 444.575 4.849 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 224562101 UIPSGLABCOCTIG-DHIUTWEWSA-N 430.533 4.710 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 224810944 PECOWXNGTDBMND-SFHVURJKSA-N 430.976 4.786 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224812028 LUHADCPGJKCEKS-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 224878840 YBNKKLQYLRWYEF-HSZRJFAPSA-N 442.625 4.675 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)c1 225861895 WHIOWCTZQZSZEL-UHFFFAOYSA-N 448.972 4.900 0 40 IJAB CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(OC)c5c(c4)OCCCO5)OCC[C@@]31C2 257212285 CCRFMXCFWDFERZ-ZNHGYEJNSA-N 443.584 4.655 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC(c3cncc(Nc4nc(C)cc(C)n4)n3)CC2)cc1 257225948 FINDGUVBOZNYFG-UHFFFAOYSA-N 444.583 4.619 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)NCC(C)C 408592194 KMUVLFGZLFCTBR-UHFFFAOYSA-N 438.549 4.974 0 40 IJAB O=C(Nc1c(Cl)cccc1Cl)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 408702699 NSOGLKOQKVTSRM-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409214665 ZKDMSEQHWNPBBZ-XSFVSMFZSA-N 425.506 4.645 0 40 IJAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn([C@H](C)CC)c3ccccc23)C1=O 409247624 DVSXWRINTSMLNC-FEMWLQECSA-N 444.535 4.706 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)N1CCC(c2cccc3ccccc23)CC1 521897486 GDVRVSWHQGIQOX-DEOSSOPVSA-N 449.620 4.864 0 40 IJAB CC(C)C[C@@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2[nH]1 606440339 KFBRZDLATKYAAU-HSZRJFAPSA-N 445.567 4.737 0 40 IJAB CCOc1ccc(NC(=O)c2ccc3c(Br)cnn3c2)c(C(F)(F)F)c1 1528353108 FAPATKQCLBGGGB-UHFFFAOYSA-N 428.208 4.767 0 40 IJAB O=C(Nc1nc([C@@H]2CCCN2Cc2cncs2)cs1)c1ccc(Br)cc1 1615130801 SYUVSTKDGCVCEV-INIZCTEOSA-N 449.399 4.952 0 40 IJAB O=C(c1ccc(-c2cncnc2)nc1)N1CCC[C@@H](c2cccc(-c3ccccc3F)n2)C1 1848352677 LRRAZAPCKQTTBW-LJQANCHMSA-N 439.494 4.760 0 40 IJAB COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1=C2CC[C@@]2(C)C(=O)CC=C12 643116 KSTNJOSHCYXRCE-RUZDIDTESA-N 435.545 4.665 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1 646621 QSOVUVDRBJIAED-UHFFFAOYSA-N 439.484 4.641 0 40 IJAB aggregator COc1ccc(-n2c(-c3ccc(F)cc3)cnc2SCC(=O)NCc2ccco2)cc1 881666 QMHJOMAVDKSCRM-UHFFFAOYSA-N 437.496 4.689 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 885045 MFMDCKONIGVTPU-NRFANRHFSA-N 435.593 4.831 0 40 IJAB CCOC(=O)c1sc(NC(=O)CSc2nc(C(C)(C)C)nc3ccccc23)nc1C 1342511 IRDPLNIIADAABV-UHFFFAOYSA-N 444.582 4.600 0 40 IJAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N[C@@H](O)C(Cl)(Cl)Cl 2060254 HOMOUEHROCIHAJ-JQWIXIFHSA-N 442.092 4.600 0 40 IJAB Cc1c(Cl)c(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)ccc12 2214755 JQMWBCJTMYGKCL-UHFFFAOYSA-N 449.931 4.991 0 40 IJAB Cc1cccc(S(=O)(=O)c2c(N)n(-c3cccc(Cl)c3)c3nc4ccccc4nc23)c1 2222576 WLZRSFOQDAURCI-UHFFFAOYSA-N 448.935 4.951 0 40 IJAB CCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 2704241 FFSVWJVRAAPUPT-DEOSSOPVSA-N 448.563 4.696 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cc(=O)c2ccccc2o1 3298865 PPKACTNAUYCDHE-UHFFFAOYSA-N 427.279 4.931 0 40 IJAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 8622924 KDOIPGUGRFZXSC-DEOSSOPVSA-N 445.991 4.601 0 40 IJAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 8917513 PKLCEBFJQJNDJE-UHFFFAOYSA-N 437.805 4.556 0 40 IJAB CC(C)OCCCn1c(SCC(=O)c2ccc3c(c2)CCC3)nc2ccccc2c1=O 8924366 CWJDUNAEQIJILU-UHFFFAOYSA-N 436.577 4.675 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N3CCCc4ccccc43)nc2n1 9125529 ZJTMVQGWHKOHOV-UHFFFAOYSA-N 429.549 4.626 0 40 IJAB COc1cc(CC(=O)Nc2ccc3c(c2)nc(C)n3-c2ccccc2)cc(OC)c1OC 9130023 ROACKUORFLGKDQ-UHFFFAOYSA-N 431.492 4.541 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NC1CCCCC1 9176110 OYTVCPSXHMKIMA-HNNXBMFYSA-N 441.984 4.969 0 40 IJAB CCCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 9508061 RYQNXYFZFINPDR-UHFFFAOYSA-N 430.961 4.605 0 40 IJAB COc1cc(OC)c(C(=O)O[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1OC 9509875 LNMOYLFEEYHTDZ-DEOSSOPVSA-N 449.503 4.866 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1 9707916 IVDPTVYQHOZLTR-UHFFFAOYSA-N 437.956 4.674 0 40 IJAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)c2cc1C(C)C 9884201 WUAIDWSSOGEYOY-AREMUKBSSA-N 430.504 4.508 0 40 IJAB O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1 11665547 HADDQLFHHRIKHG-UHFFFAOYSA-N 440.894 4.688 0 40 IJAB O=C(Cc1csc(SCC(=O)c2ccccc2)n1)Nc1nc2ccccc2s1 12444163 QPQTYJBLDWQYEZ-UHFFFAOYSA-N 425.560 4.909 0 40 IJAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)o1 12462497 NKPNTUXYQBYKLH-JOCHJYFZSA-N 430.287 4.902 0 40 IJAB O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1 12602470 GQXWFSBEJQKGOW-UHFFFAOYSA-N 441.507 4.634 0 40 IJAB C[C@H]1CN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)C[C@@H](C)O1 12624203 XSIXBLLQKSBIHS-GASCZTMLSA-N 425.326 4.914 0 40 IJAB O=C1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4Cl)cc3)ccc2N1 12631294 DPWAAZSQDBZZOR-UHFFFAOYSA-N 428.897 4.818 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1F 12695410 DVMXZKOHWSTFKD-UHFFFAOYSA-N 448.523 4.931 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](N[C@@H](C)c1ccc(-n2cncn2)cc1)c1ccccc1 12780770 PLFZQWQVIPNSTO-UQBPGWFLSA-N 441.535 4.615 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)c1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 12783088 BJICLDFRJPRCOM-UHFFFAOYSA-N 426.778 4.826 0 40 IJAB C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 12815905 MTKGYHOXHVFWKG-KRWDZBQOSA-N 432.480 4.584 0 40 IJAB CCc1cccc2c(C(=O)[C@@H](Sc3nnnn3C[C@@H]3CCCO3)c3ccccc3)c[nH]c12 13163933 XEDJIPGIKYRRQX-MBSDFSHPSA-N 447.564 4.612 0 40 IJAB CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2F)CC[C@H](C)C3)CC1 15946883 RSBKISSDZLIRFG-INIZCTEOSA-N 443.588 4.935 0 40 IJAB Cn1nc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)c(Br)c1C(F)(F)F 17097346 BZMFZUUAQDBNHM-UHFFFAOYSA-N 431.256 4.719 0 40 IJAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 17155982 IRMSJEZGIIYPNK-UHFFFAOYSA-N 445.324 4.668 0 40 IJAB CC(C)c1nccn1CC(=O)N1CCC[C@H](c2nc(Nc3ccccc3)n3ccsc23)C1 19454366 POCNBKPBKJCZFC-SFHVURJKSA-N 448.596 4.866 0 40 IJAB C[C@H](C(=O)N1CCCC[C@@H]1c1nc(O)c2c(n1)CN(C1CCCCC1)CC2)c1ccccc1 19459284 UDSKOHHIQQRQEL-YADARESESA-N 448.611 4.730 0 40 IJAB CC(=O)N(C)C1CCC2(CC1)CN(Cc1ccc3c(c1)C[C@H](C)O3)Cc1ccccc1O2 19498214 UJQIATKSBRLIFT-BSWOLJSYSA-N 434.580 4.564 0 40 IJAB COc1ccccc1CC(=O)Nc1ccc(Oc2cc(C)nc(C3CCNCC3)c2)cc1 19570462 ZNGRTZCPJNZJPU-UHFFFAOYSA-N 431.536 4.839 0 40 IJAB O=C(NCCc1nc(-c2ccccc2)ncc1C(=O)Nc1ccccc1F)c1ccccc1 19697238 QKLYOYRRRYAQTP-UHFFFAOYSA-N 440.478 4.508 0 40 IJAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)c1 20152662 PNGOZVXRULABOS-UHFFFAOYSA-N 430.913 4.618 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nnc1-c1cccnc1 21737149 VLDMGPQTQANIPE-ZIFCJYIRSA-N 435.597 4.623 0 40 IJAB Cc1cc(C)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c(C)c1 22390885 HJQMZPKRPRNJQR-UHFFFAOYSA-N 432.542 4.646 0 40 IJAB CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21 32093813 HSTLWJGSFXGNQM-HXUWFJFHSA-N 446.816 4.799 0 40 IJAB Cc1ccc(S(=O)(=O)c2ccc(CSc3nc(N)c4ccsc4n3)cc2)cc1 32330332 SJORFZCBFNWOCP-UHFFFAOYSA-N 427.576 4.707 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)cc1F 33249436 IXTXZMOUOQKUHV-UHFFFAOYSA-N 446.931 4.795 0 40 IJAB CCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCCC)C(=O)O)C2=O)cc1OC 35039126 VSFBXNAKYOHQIG-COYFKBPASA-N 437.583 4.719 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(Cl)cc2Br)c1 36710076 GLLKMKOOXPQRLY-UHFFFAOYSA-N 433.085 4.560 0 40 IJAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38854548 XPMZDGQWYZSBNF-HXUWFJFHSA-N 437.559 4.739 0 40 IJAB COc1ccc(OC)c(NC(=O)COc2ccccc2-c2nc(-c3cccc(C)c3)no2)c1 46012103 JANBOWZTDOEGNO-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB COc1cc(C(=O)/C(=C/c2ccc(C#N)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC 50647517 UOIAPFDYANOZFP-UNOMPAQXSA-N 439.471 4.884 0 40 IJAB Cc1ccc(Oc2ccc(NC(=O)Cn3c(S)nnc3-c3ccc(C)cc3)cn2)cc1 58161877 VKXUMWJCQFVKRY-UHFFFAOYSA-N 431.521 4.677 0 40 IJAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2cc(OC)cc(OC)c2)cc1 67297584 GTSJFGXAFAPQEV-RFBIWTDZSA-N 430.460 4.943 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl 72329356 IJEVWZZEWNTNPC-UHFFFAOYSA-N 438.959 4.523 0 40 IJAB Fc1ccc(-c2cnc3c(c2)[C@H](N2CCCC2)n2nc(-c4ccncc4)nc2S3)cc1 72396315 PJKWOALRTWQSBW-JOCHJYFZSA-N 430.512 4.649 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102164651 VWCIYGPHGXASEG-LNMJFAINSA-N 441.549 4.894 0 40 IJAB O=C(NC1CCN(c2nc(-c3cccnc3)cs2)CC1)C1(c2cccs2)CCCC1 206985540 DMJLEKAIXVLMNZ-UHFFFAOYSA-N 438.622 4.864 0 40 IJAB COc1ccc(/C=C(/C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1 223840176 CIDWVAXQDBTCSV-KHCKMINHSA-N 435.545 4.517 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccc3C)c2)cc1 224069691 APPONNHNUAVNON-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 224144658 WUGIUTDENQPKPH-XMMPIXPASA-N 436.596 4.857 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3cccc(Cl)c3)ccc2C)cc1 224322934 USKDXYAGHLZGSR-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(CSc3ccc(C)cc3)c2)CC1 224340383 MGVOJXGRCXSXNH-UHFFFAOYSA-N 427.566 4.711 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 224435616 BWLJOGXZOZNZJU-FQEVSTJZSA-N 437.367 4.624 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 225043328 BWGJROGZLUQMON-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225156014 UUJRPZVCRSSADG-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCOCC2)cc1 225742095 VSOTYZYKTOYVOE-UHFFFAOYSA-N 434.621 4.594 0 40 IJAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1 257300926 RWGMYOXSBWKCHH-NRFANRHFSA-N 439.519 4.534 0 40 IJAB O=C(O)CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cccc(OCc2cccc(F)c2)c1 257343070 ZRJAFPVZMXVFGM-UHFFFAOYSA-N 445.849 4.924 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C)c1 408546147 QZZBJCRALSSALA-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)c2cc(OC)ccc2OC)cc1 408622063 ALOADXUANOBKPC-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]21 408673256 QUUGPDPAVYFJOF-ACWOFJMJSA-N 428.410 4.659 0 40 IJAB CCOc1cc(OCC)c(C[C@H]2SC(=O)N(CC(C)C)C2=O)cc1Br 409139288 CDIFJEVUNFYMTL-MRXNPFEDSA-N 430.364 4.509 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1cccc(C)c1C 409237454 IUHUJVAKCOIVKH-UHFFFAOYSA-N 426.582 4.737 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C)cc1C 409340100 QKJKKWHTNPXQFK-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB Cc1cccnc1Nc1cncc([C@@H]2CCCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)C2)n1 585169377 QLEIIIPGNMTLDR-QGZVFWFLSA-N 446.942 5.078 0 40 IJAB Cc1ccc(Oc2ccc(NC(=O)c3cc4nc(C)cc(C(F)(F)F)n4n3)cn2)cc1 1516080643 ZZFDCRSCXABTIL-UHFFFAOYSA-N 427.386 4.805 0 40 IJAB COc1ccccc1N1C[C@H](C(=O)N2CC[C@H](c3ccccc3)c3ccccc32)CC1=O 1615055182 IISFYXPZWHMOAF-NHCUHLMSSA-N 426.516 4.617 0 40 IJAB Cc1ccccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960014 WWTDIGNXPZVTIQ-UHFFFAOYSA-N 445.906 4.679 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 982890 LHOFFLZDJSSKOH-UHFFFAOYSA-N 442.151 4.559 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 1224276 DZKPJGJYILWONG-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccc(C)cc3)cc2c1 1361000 NKHDOVBWPQSGSB-UHFFFAOYSA-N 442.519 4.865 0 40 IJAB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(C)c(C)c1)C(F)(F)F 2260692 KBUAITFLMKBKHN-LJQANCHMSA-N 428.838 4.620 0 40 IJAB CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc12 2480679 GFVNZXQEYJIPBW-UHFFFAOYSA-N 431.510 4.898 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 2701681 JLHBNPLEVLHQKM-UHFFFAOYSA-N 438.549 4.784 0 40 IJAB O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCCCCC1 3188721 FKZLYVQFINQJPH-UHFFFAOYSA-N 426.460 4.522 0 40 IJAB c1ccc(C(c2ccccc2)c2nn3c([C@@H]4COc5ccccc5O4)nnc3s2)cc1 8453203 RPVRULIDVDMYOA-FQEVSTJZSA-N 426.501 4.879 0 40 IJAB O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NCc1ccccc1 8649058 KYAVHXQIMAJQHM-UHFFFAOYSA-N 449.601 4.541 0 40 IJAB CCS(=O)(=O)c1ccc2oc(NC(=O)CC(c3ccccc3)c3ccccc3)nc2c1 8708332 HBOKCHQVBRSHMG-UHFFFAOYSA-N 434.517 4.782 0 40 IJAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3ccccc3C)CC2)sc2c1CCCC2 9062934 BJFXGRCHMBUSFC-UHFFFAOYSA-N 440.609 4.963 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1OC 9184858 ZUYBEJCWFPCVLY-JOCHJYFZSA-N 444.487 4.621 0 40 IJAB O=C(COc1cccc(Br)c1)Nc1c(-c2ccccc2)nc2sccn12 9412203 UAYIQAQWFNEQGD-UHFFFAOYSA-N 428.311 4.843 0 40 IJAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9478622 RPDKSXAYCPKRFZ-AWEZNQCLSA-N 435.557 4.658 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cc1csc(NC(=O)Nc2ccc(C)cc2)n1 9625433 XSNAPIPIHMUGNP-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N(C)Cc2ccccc2)n1Cc1ccccc1 9729225 IZYFRVVNYZKBJY-UHFFFAOYSA-N 432.549 4.646 0 40 IJAB O=C(COc1ccc2ccccc2c1Br)Nc1ccc2c(c1)OCCCO2 9816444 KTOZKWYSRQZLGD-UHFFFAOYSA-N 428.282 4.781 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)c3cc(Br)ccc3Cl)CC2)cc1 9983325 KPCUKQWZJIWXBU-UHFFFAOYSA-N 436.733 4.846 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccccc1C 10060046 HOHWVZYPCAQBMS-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nnc(-c3ccccc3Cl)n12 10060222 NOSPUKJMJSDPHU-ZHZULCJRSA-N 431.904 4.811 0 40 IJAB O[C@@H](CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccccc1 11476333 RGKJHMLUMPZHEY-FQEVSTJZSA-N 431.517 4.548 0 40 IJAB Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)nc12 12140962 JMBSNGBDVWWFDC-UHFFFAOYSA-N 432.387 4.966 0 40 IJAB COc1cc(CSCc2csc(NC(=O)[C@H](C)Oc3ccccc3)n2)cc(OC)c1 12287309 SLGYMPJWPYCSND-HNNXBMFYSA-N 444.578 5.000 0 40 IJAB Cc1cc(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(C)n1C[C@H]1COc2ccccc2O1 12638194 SUBDXYNWHVYPSZ-ZRFOIIEFSA-N 449.478 4.523 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1csnn1 12638285 KTMONWKBKMKMSS-KRWDZBQOSA-N 449.001 4.551 0 40 IJAB C[C@@H]1Oc2ccc(N[C@H](C)c3nc4scc(-c5cccs5)c4c(=O)[nH]3)cc2NC1=O 12783149 BKXJBSIOVKFBJR-MNOVXSKESA-N 438.534 4.606 0 40 IJAB CC[C@H](C)c1ccc([C@@H](NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)C(C)C)cc1 12799572 FZTYMRLYQJHFSV-HJPURHCSSA-N 432.586 4.843 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1ccccc1Cl 12870787 SEUWDLPDQVGNOG-LJQANCHMSA-N 442.972 4.884 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(OCc3csc(C)n3)c(OC)c2)sc(C)c1C 13011683 PAJIHEYXBOVKAO-UHFFFAOYSA-N 446.550 4.756 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1NC(=O)c1ccc(Cl)cc1 13838850 SOOKBYYKVDZHBQ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)c3ccc(Cl)cc3N3CCCC3=O)s2)cs1 14246653 PDRPHMSIHIQYJL-UHFFFAOYSA-N 431.970 4.890 0 40 IJAB Cc1ccc(Cl)c(O[C@H](C)c2nnc(SCC(=O)NC3CCCCCC3)n2C)c1 17101017 VVPPLDNNNSBJIO-OAHLLOKOSA-N 437.009 4.848 0 40 IJAB CCN(CC)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccccc2)C1 19526176 RXGLHMNYDZLEMC-MUUNZHRXSA-N 441.575 4.692 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1C 19689810 DXVXJRPCRIBSBV-HSZRJFAPSA-N 432.543 4.872 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2F)N=C(Nc2nc3ccccc3o2)N1 19891116 FDGFXJOSVYWKIJ-QFIPXVFZSA-N 441.466 4.992 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Br)o2)cc1C 19928034 MCJYIMOEGAWKER-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 20493349 IRCTUSGIUSLTHT-UHFFFAOYSA-N 447.969 4.657 0 40 IJAB COc1cccc(-c2nc(COC(=O)c3cc(Cl)c4c(c3)OCO4)cs2)c1OC 21461712 CNYQXRAHGZWBSX-UHFFFAOYSA-N 433.869 4.566 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)Cn2c(COc3ccccc3)nc3ccccc32)cc1 21625217 WCWPAYPFBFIPMS-XMMPIXPASA-N 441.531 4.988 0 40 IJAB CSCc1nnc(SCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)o1 24750576 HXJIIQIGHFMCEN-UHFFFAOYSA-N 430.580 4.807 0 40 IJAB O=C(CCc1ncc(-c2ccccc2)o1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 24837883 ZXDDEXLUAMIBSE-UHFFFAOYSA-N 432.520 4.674 0 40 IJAB COc1cc2c(cc1NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)oc1ccccc12 27152562 RCVNUOCLKBUGBL-UHFFFAOYSA-N 429.881 4.660 0 40 IJAB COC(=O)c1ccc(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)cc1 32578479 KMBLZCNVLWGRRQ-UHFFFAOYSA-N 443.459 4.516 0 40 IJAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12 32865500 IQIXHMFUDNYADH-UHFFFAOYSA-N 429.494 4.519 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1ccc(Oc2nccnc2N2CCCCC2)cc1 33170747 GYFKHSPPFDCOEL-UHFFFAOYSA-N 436.943 4.885 0 40 IJAB COc1ccc([C@H]2CCCN2CC(=O)N(Cc2ccccc2)Cc2ccco2)cc1OC 36396180 UOPDKYAWMCUXJI-HSZRJFAPSA-N 434.536 4.663 0 40 IJAB COc1cccc(NC(=O)c2cnc3c(-c4ccc(Br)cc4)cnn3c2C)c1 38829613 MOGZJYKFXRIHEE-UHFFFAOYSA-N 437.297 4.728 0 40 IJAB COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1 48324930 HROCGIPXUBQLNC-DQKMOBTKSA-N 446.591 4.622 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(CCC(C)C)c(=O)c2[nH]1 67238034 RETDHRLMPVGONM-UHFFFAOYSA-N 426.586 4.933 0 40 IJAB CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2CC2)nc1 72215362 HSZJHEYPGZQWNP-UHFFFAOYSA-N 433.549 4.863 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3CCCCN3C(=O)OC(C)(C)C)cn2)CC1 72216431 WKCSXQBXCDDJTI-LJQANCHMSA-N 446.592 4.601 0 40 IJAB CN1CCC(C(=O)N2CCC[C@@H](c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)C2)CC1 72350411 BXWPWIFORPLIRV-HXUWFJFHSA-N 445.529 4.739 0 40 IJAB Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN(C(=O)Cn3ccnc3C(C)C)C2)n1 72354203 PBEJAFGRJLPQFL-QFIPXVFZSA-N 434.559 4.846 0 40 IJAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(Br)c3)C2)o1 95116009 GABVHNKEIIFGRF-LJQANCHMSA-N 445.338 4.891 0 40 IJAB COc1cc(Br)cc(CO)c1OCc1cccc(C(=O)Nc2ccccc2)c1 95431449 UAEYRZNVYPCVSI-UHFFFAOYSA-N 442.309 4.781 0 40 IJAB CN(c1ccc(C(=O)Nc2nncs2)cn1)[C@H]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 95988741 SQGACVKCRVWJJH-SJORKVTESA-N 447.486 4.977 0 40 IJAB O=C1C[C@H](c2ccc(F)cc2F)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96116060 BLHOCPCSVSHPNF-OAHLLOKOSA-N 436.366 4.590 0 40 IJAB biogenic O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 100187228 RMGUYBFXTMUGFD-SAZLYLDSSA-N 447.490 4.808 0 40 IJAB COC(=O)c1ccc(COc2ccc([C@H]3C=C(c4ccccc4)Nc4ncnn43)cc2)cc1 102157055 BJWXWZVPFSZPMJ-XMMPIXPASA-N 438.487 4.700 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CCCN([C@H](C)c3nnc(-c4cccc(Cl)c4)o3)C2)nc1 106922160 QFHDBCCERPLQLG-NVXWUHKLSA-N 425.920 4.505 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1C 220583897 WEUWWEATHPHZOZ-DHIUTWEWSA-N 430.614 4.732 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220731593 DNMIEIXYZQNRKM-GOSISDBHSA-N 429.369 4.794 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222713881 KINOIUQXJPGDCU-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223469548 LXQGXBPFDPXEKI-DNQXCXABSA-N 425.561 4.748 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cc(Cl)ccc3C)c2)cc1 224039811 JOFVVECRPRQZED-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC3CCCCCC3)c2)cc1 224148768 WDXOPJLDIYXWKB-UHFFFAOYSA-N 428.598 4.910 0 40 IJAB CN(Cc1ccc(C(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1ccc(Cl)cc1 224432607 IUZSSCAEERGBCF-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224442160 LCLSVKVBCRUIMB-GOTSBHOMSA-N 430.508 4.894 0 40 IJAB CC(C)CSc1nnc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)s1 225804690 TYIPLCDGZBAKAA-HNNXBMFYSA-N 425.023 4.790 0 40 IJAB CC1(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)CCN(Cc2ccccc2)CC1 257251483 JQYNECHGJZAYNR-HSZRJFAPSA-N 446.591 4.753 0 40 IJAB O=C(N1CCOC[C@H](Cc2cncc3ccccc23)C1)C1(c2ccccc2F)CCCC1 257292903 QNKMBSUGIXELEM-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB CCc1ccccc1N(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1ccccc1 408627329 ZFDUNERFBIRPNJ-UHFFFAOYSA-N 428.598 4.673 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408628487 YDHPMJBTDAQWTP-INIZCTEOSA-N 444.940 4.926 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1 408638995 DRAALPDWWYTKJA-CQSZACIVSA-N 435.749 4.965 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409199153 BJNPLZXQMXNSNT-DEDYPNTBSA-N 443.496 4.784 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1C 409219676 SZNIRAVPIGPJDV-VCHYOVAHSA-N 446.322 4.685 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(C)c4ccccc34)C2=O)c1 409358944 MBVJYMGFLNOQPW-MTJSOVHGSA-N 433.533 4.779 0 40 IJAB Clc1cc(Cl)cc(CN2CCC(NC3CCN(Cc4ccncc4)CC3)CC2)c1 543411305 LMRAGFQWIFLFGO-UHFFFAOYSA-N 433.427 4.607 0 40 IJAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NCC(C)C)cc1 884231 RKBZEPWACYHMKR-UHFFFAOYSA-N 437.609 4.686 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cc1cccs1 1336157 VEPCDZIJVZTCSV-RUZDIDTESA-N 447.604 4.905 0 40 IJAB CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2 2411848 ROVCYKXDPUSVNC-UHFFFAOYSA-N 438.578 4.682 0 40 IJAB CC(=O)n1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)c(-c2ccccc2)n1 2423043 KGOYOVPWZWHDQJ-NVMNQCDNSA-N 426.259 4.862 0 40 IJAB COc1ccc(C(=O)c2cnc3ccc(C)cc3c2S(=O)(=O)c2ccc(F)cc2)cc1 2693748 DPEKMQQVWWFVBJ-UHFFFAOYSA-N 435.476 4.755 0 40 IJAB CN(C)CC(=O)Nc1ccc(Oc2ccc(Br)cc2Br)cc1 3149670 KZQZFOFYKMSENU-UHFFFAOYSA-N 428.124 4.504 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)cc2)cc1 3212003 DGUNGCVKROUXNM-UHFFFAOYSA-N 434.521 4.881 0 40 IJAB CC(=O)c1cccc(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1 3250119 CTSZFCKQFUKGSJ-UHFFFAOYSA-N 436.078 4.693 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)NCC1(N2CCCCC2)CCCCC1 3310409 KNKNNQPCVSXWKY-UHFFFAOYSA-N 443.813 4.786 0 40 IJAB Cc1cc(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(C)n1C[C@H]1CCCO1 3365161 SILZFHKOMBALDV-LJQANCHMSA-N 427.516 4.661 0 40 IJAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)nc1C 3643216 WFQSUZFCOKWQRN-GOSISDBHSA-N 434.448 4.649 0 40 IJAB CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 4132579 HVXLIPJPAIFQSP-UHFFFAOYSA-N 425.573 4.961 0 40 IJAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)Nc1ccc(F)cc1)C1CCCC1)OCO3 6445576 ZSQBBIHERPSIHS-UHFFFAOYSA-N 439.512 4.538 0 40 IJAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)n1CCC1=CCCCC1 8391213 CWIVSDIOHNMUFC-GKVSMKOHSA-N 425.573 4.679 0 40 IJAB Cc1cc(C)n2c(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2n1 8825177 SBRKHSXREPPAGP-JTQLQIEISA-N 429.855 4.533 0 40 IJAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 9234016 WTGBEIRMDWFGDL-LICLKQGHSA-N 434.876 4.553 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c(C)c1 9238301 RMFQFMOYRKVMBC-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCCC[C@H]1c1cccnc1 9411083 IRPULAJQASJBJI-ZIFCJYIRSA-N 445.445 4.899 0 40 IJAB COC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(F)cc2)n(C)c2ccccc12 9504932 URCUYJXQIVDKBW-VWLOTQADSA-N 428.463 4.703 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)NC[C@@H](c1ccco1)N(C)C 9579066 PZDHXFPCELXXKI-QHCPKHFHSA-N 443.551 4.577 0 40 IJAB Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)cn1 9597815 XFKFNPFTQYASND-UHFFFAOYSA-N 437.297 4.910 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(OC)cc1)cn2Cc1ccc(C)cc1 9610748 FXJQGNQCUCPOBP-UHFFFAOYSA-N 427.500 4.997 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc12 9712462 KVUORRKETALSTO-UHFFFAOYSA-N 437.496 4.595 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc(C)c(C)c3)=NN12 10214623 NSPKXGRKKPYFID-QFIPXVFZSA-N 449.551 4.804 0 40 IJAB CC(C)(C)c1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10434306 YVOOHCHRIFPVHQ-UHFFFAOYSA-N 429.369 4.696 0 40 IJAB COc1ccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCC[C@H]2C)cc1 12062319 PUHXYZSEBGMATF-GOSISDBHSA-N 439.581 4.617 0 40 IJAB CCc1ccc2c(c1)[C@]1(Oc3c(OC)cccc3[C@H]3CC(c4cccs4)=NN31)C(=O)N2 12130222 XUOGEOZHIBMGRM-DVECYGJZSA-N 431.517 4.668 0 40 IJAB COc1ccc(OC)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12500575 XEWAZZHINXVIHO-HFZDXXHNSA-N 444.487 4.717 0 40 IJAB COC(=O)c1ccccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 12539130 YYCTVJHYZHJITI-UHFFFAOYSA-N 446.484 4.545 0 40 IJAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)cc1 12567932 HWUACZRGKFJORR-MHZLTWQESA-N 437.499 4.793 0 40 IJAB O=C(CNC(=O)c1ccccc1F)Nc1ncc(Cc2c(Cl)cccc2Cl)s1 12816580 KCJVCMCZFSKQED-UHFFFAOYSA-N 438.311 4.548 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1c(C)cccc1C 12871426 BSFLZVTTYHTQCW-FQEVSTJZSA-N 440.569 4.749 0 40 IJAB Nc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)sc2nc(-c3ccncc3)ccc12 12957704 JWVDVMBFXNWENQ-UHFFFAOYSA-N 428.439 4.889 0 40 IJAB O=C(Nc1cc2c(cc1Cl)OCCCO2)c1csc(COc2ccc(F)cc2)n1 13000547 DIZZFGGYCDNCCZ-UHFFFAOYSA-N 434.876 4.928 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cs2)cc1 13013114 FJJBWBNQDBUQCC-UHFFFAOYSA-N 435.549 4.658 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1 13026540 MQCKYAFWESUKPS-HSZRJFAPSA-N 436.483 4.874 0 40 IJAB Cc1c(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)sc2cccc(F)c12 13095852 AHFVPJCACLHKPY-UHFFFAOYSA-N 440.418 4.958 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCc3c(C)nc(SC)nc3C)sc2C)cc1 13148904 IPIOYXMQIOOWEA-UHFFFAOYSA-N 428.583 4.827 0 40 IJAB Cc1nc(-c2cccc(NC(=O)[C@H](C)NC(=O)Cc3cccc4ccccc34)c2)cs1 14200581 USQYYFFMBVZCPD-INIZCTEOSA-N 429.545 4.958 0 40 IJAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 14292039 BKHYSOVMTBMSKD-INIZCTEOSA-N 444.503 4.517 0 40 IJAB Cc1ccc(/C=C/C(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)o1 14389452 UEXYVEKSZWEVIL-ZHACJKMWSA-N 436.533 4.749 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)cc1C 14400016 JPLWGXORWIDDFH-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB Cc1sc2nc(-c3cccs3)nc(NCc3ccc(N4CCOCC4)nc3)c2c1C 14808850 VTLSBMADUJWSKS-UHFFFAOYSA-N 437.594 4.880 0 40 IJAB COc1cccc(CNC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1 15778776 ADDKCKYVFLDFTJ-OAQYLSRUSA-N 448.910 4.987 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CSc2ccc(Br)cc2)c(OC)c1 15829818 LJHLJIQXGGTLGK-SFHVURJKSA-N 436.371 4.922 0 40 IJAB COc1ccc(NC(=O)CN(C)C(=O)CSC(c2ccccc2)c2ccccc2)cc1 18002805 PTHNBLFFFZWFMP-UHFFFAOYSA-N 434.561 4.615 0 40 IJAB O=C1C[C@H](N2CCC(CCc3cc(F)cc(F)c3)CC2)C(=O)N1c1ccc(Cl)cc1 18220189 CMRPYUAFIZDBOK-NRFANRHFSA-N 432.898 4.595 0 40 IJAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)c3ccc4oc(C)cc4c3)CC2)C1 19126333 MYSWHXQRARUWOB-UHFFFAOYSA-N 446.547 4.936 0 40 IJAB COc1ccc(C)cc1CC(=O)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1 19133013 OPDWTPMNCSKBIJ-OAHLLOKOSA-N 431.458 4.847 0 40 IJAB Cc1cc(Cc2ccccc2)cc(C2CCN(C(=O)[C@H]3CC(=O)Nc4ccccc43)CC2)n1 19691818 GZFURXGPQITIII-DEOSSOPVSA-N 439.559 4.813 0 40 IJAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 20151673 UXUQJCMOFDRHGW-UHFFFAOYSA-N 438.549 4.872 0 40 IJAB Cc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 22274767 VDZPVJXSQGXPHO-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCS(=O)(=O)Nc1cccc(C(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)c1 26041375 CPJCVWRWYMZGHD-UHFFFAOYSA-N 449.985 4.710 0 40 IJAB COc1ccc(CN(Cc2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 27653276 GYHUAQWDQYCSKM-INIZCTEOSA-N 435.998 4.753 0 40 IJAB O=C(COc1ccc(Br)cc1)NC[C@H](c1cccs1)N1CCCCCC1 27662549 SGIPFQURWUDUGW-GOSISDBHSA-N 437.403 4.623 0 40 IJAB CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 30881903 STYVLMVUBHYLMR-SDHOMARFSA-N 433.596 4.715 0 40 IJAB biogenic,in-vitro COc1ccc(Br)c(C(=O)NC(C)(C)c2ccc(Br)cc2)c1 32398432 HIMKHUZQGQTYNE-UHFFFAOYSA-N 427.136 4.885 0 40 IJAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32560852 VCVJVBNLOMQVTL-SFHVURJKSA-N 443.956 4.833 0 40 IJAB Cc1cccc(OCc2nc(-c3cccc(OCC(=O)Nc4ccccc4C)c3)no2)c1 33327459 FEVSDORTORKLTD-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB COc1ccccc1Cn1cnc2c3cc(F)ccc3n(Cc3ccccc3F)c2c1=O 35400350 JPDAFPYNFPVWDT-UHFFFAOYSA-N 431.442 4.735 0 40 IJAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)n2)cc1 36748378 VXWNPDUVFSUXFA-HNNXBMFYSA-N 445.350 4.871 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(OCC(F)(F)F)nc2)cc1 40049140 RQUUBYAWESEDHE-UHFFFAOYSA-N 430.386 4.919 0 40 IJAB Cc1cccn2c(NC(=O)/C=C/c3ccc(C(=O)NC4CC4)cc3)c(-c3ccccc3)nc12 40060259 AYHFFICBYGVJJT-LFIBNONCSA-N 436.515 4.854 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 40128777 LNEFBJPNWMFBLE-UHFFFAOYSA-N 427.526 4.784 0 40 IJAB CCOc1ccc([C@@H](NC(=O)CCCNC(=O)NC2CCCCC2)c2ccccc2)cc1 58775213 AWQOVFDKNVNFAR-VWLOTQADSA-N 437.584 4.703 0 40 IJAB O=S(=O)(c1ccc(OC(F)F)c(Cl)c1)N(Cc1ccsc1)c1cccnc1 60363642 OYESKXWDFDBAQG-UHFFFAOYSA-N 430.885 4.793 0 40 IJAB COc1ccc(Cl)cc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1ccc(C)cn1 67294414 FFWGTGBGGXSNGB-RWEWTDSWSA-N 435.867 4.989 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccco2)c(Cl)c1 67335300 NACTWDVHKKKPCJ-UHFFFAOYSA-N 445.953 4.792 0 40 IJAB COCc1cc(C)nc2sc(C3=NC(C)(C)Cc4cc(OC)c(OC)cc43)c(N)c12 78549385 HMXRGHSKXWERTR-UHFFFAOYSA-N 425.554 4.523 0 40 IJAB O=C(N[C@@H]1CCN2CCC[C@@H]2C1)c1ccc(Oc2ccc(Br)cc2)c(F)c1 95954683 HZHFQRYOWFJABM-IAGOWNOFSA-N 433.321 4.737 0 40 IJAB COC(=O)C[C@@H](c1cccc(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96113756 ILVAZCFSLFMKQV-FQEVSTJZSA-N 446.455 4.575 0 40 IJAB biogenic Cc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 102773510 FGIYHNXMIJHZJO-ANNHOSHMSA-N 440.568 4.814 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1 138693381 DKGFQVGEBMHRAB-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)o1 215701444 ARXJPTXCUIFBSE-UYRXBGFRSA-N 430.382 4.896 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 216186899 MSSVRXLOMIGIBM-UHFFFAOYSA-N 436.577 4.542 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccccc1)c1cccc(C)c1 223075362 FCYPRQKRSKDGRU-OAQYLSRUSA-N 446.366 4.834 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)cc(C)c1 223130603 BIACVPKMSPAEIO-SANMLTNESA-N 428.576 4.622 0 40 IJAB COc1ccc(CN(C(C)=O)[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1 223258153 BXLXTLFNYJVHTP-AREMUKBSSA-N 434.580 4.662 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 223316836 GCTJJIGCENEIOW-VWLOTQADSA-N 448.994 4.967 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1C 223320516 RKFMYEUIGMSWOT-NKKJXINNSA-N 432.593 4.641 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223370518 NOWAYLBVWJYWHF-GOSISDBHSA-N 427.759 4.743 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1C 223418136 GIYPRXJVTZZEOB-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 223586840 JJYMCUYGCMDHSQ-JOCHJYFZSA-N 442.625 4.818 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223813859 KXIAJIMFXHTEHO-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 224067081 LIHKLBFSFXYOIF-AREMUKBSSA-N 428.576 4.704 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224422688 KXGHLNOKAKPINL-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 224556464 KPQIJACFAYTHHW-NRFANRHFSA-N 449.016 4.525 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)cc1 224633768 GSBLRPCTVDZVNY-UHFFFAOYSA-N 442.968 4.777 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 224674178 MQDTZJVIGNPKNA-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 224758284 DOCLGHSXSDQKJG-UHFFFAOYSA-N 439.603 4.771 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224810838 KFKQCHYLJQVKAB-SFHVURJKSA-N 445.003 4.960 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)CC1 257209316 BPWQTPDFSAUZFZ-LNWKWYTESA-N 448.582 4.826 0 40 IJAB Cc1cc(OCc2nc(NCCOc3ccc(F)cc3)ncc2C(=O)O)cc(C)c1Cl 257234215 GSPNUMMJNRCULK-UHFFFAOYSA-N 445.878 4.654 0 40 IJAB CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)COc1ccccc1Oc1ccccc1 257274769 NMNZNBOEGWJMGV-UHFFFAOYSA-N 449.503 4.758 0 40 IJAB COc1cccc(-c2ccc3nc([C@H]4CCCN(Cc5cnn(C(C)C)c5)C4)nn3c2)c1 306132598 LNJBQZKCCVYZRP-QFIPXVFZSA-N 430.556 4.562 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408674427 ZULVPMWKNSILGV-YGPVHKFASA-N 440.543 4.621 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CCCCC[C@@H]2[C@@]1(O)C(F)(F)F 408948204 CGHHTNZEWPANMC-QAGHZCBJSA-N 439.261 4.790 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C(=O)NC2CCCCC2)c1C 409121146 YQGPZZMRCTXWAS-UHFFFAOYSA-N 428.554 4.856 0 40 IJAB O=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1CCCc1ccccc1 409135232 VVEBRNKJFJNJLM-ZDLGFXPLSA-N 446.322 4.847 0 40 IJAB CCOc1cc(C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409271012 JGYGXOYRXPXYLX-UHFFFAOYSA-N 442.693 4.525 0 40 IJAB CCN(CC)CCOc1ccc(C(=O)N2CCCCC[C@@H]2CC(=O)c2ccco2)cc1 1137315373 YEVNGKFKOSVGAT-OAQYLSRUSA-N 426.557 4.658 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccc(C(C)C)cc2)cc1 656074 ADKGJPQEHDMNTP-XZDHIHRUSA-N 440.609 4.619 0 40 IJAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 797553 JLNJUUMIXFOISK-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB CCc1ccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 928179 JXSONAILBFBHIV-QFIPXVFZSA-N 435.593 4.777 0 40 IJAB COc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)cc(OC)c1 929760 FOTRORALZDSCMQ-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 1387677 LADWNMUJCIYPFJ-HSZRJFAPSA-N 429.545 4.697 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21 2065637 JQYHKEDGVCUUAR-RYUDHWBXSA-N 445.279 4.938 0 40 IJAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccnc4Cl)c3n2)cc1 2198444 KPLGLQKDKVPRFB-UHFFFAOYSA-N 429.814 4.643 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 3372934 ZGNABPJBSQFXFU-UHFFFAOYSA-N 426.538 4.773 0 40 IJAB O=C(CSc1nncn1-c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3409967 RTMKEYLOKXZUPX-UHFFFAOYSA-N 448.935 4.883 0 40 IJAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 6410245 OKUPZOLAXHRKNQ-UHFFFAOYSA-N 426.516 4.996 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)c(C)c1 8589533 BXKXKOXWIUXGCV-UHFFFAOYSA-N 435.534 4.532 0 40 IJAB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)n1nnc2sc(-c3ccccc3)cc2c1=O 8844172 KWKJVDIWRJEPJE-GFCCVEGCSA-N 444.438 4.739 0 40 IJAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)cc1 8933987 QFSJIKHMLXFEGR-UHFFFAOYSA-N 440.590 4.601 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nc(-c4ccccc4F)n[nH]3)cs2)cc1 9056546 IFTDMYCSSVIXRU-UHFFFAOYSA-N 439.541 4.849 0 40 IJAB COc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1S(=O)(=O)N1CCCCC1 9063802 HMNCDPLOZVOXBP-UHFFFAOYSA-N 430.570 4.554 0 40 IJAB O=C(/C=C/c1ccc(-c2ccccc2)s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9218673 SDKSRFAZBNYZEZ-ACCUITESSA-N 429.545 4.935 0 40 IJAB Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccccc3)o2)cc1C 9305103 NAYKGTMLDCUVLO-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1 9373381 GFDKNYCEZBCNLK-UHFFFAOYSA-N 428.535 4.567 0 40 IJAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(Oc2ccccc2)c1 9409021 NNUZTDKXRCJVAJ-RUZDIDTESA-N 441.487 4.766 0 40 IJAB Cc1ccc(Cn2c3cc(=O)n(CCc4ccccc4)c(C)c3c(=O)n2-c2ccccc2)cc1 9482344 PUUMQUORRFKUGB-UHFFFAOYSA-N 449.554 4.862 0 40 IJAB COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4F)cc(=O)c3c2)cc(OC)c1OC 9660253 RZQDYCKKOQNCKE-UHFFFAOYSA-N 449.434 4.877 0 40 IJAB biogenic CCCC[C@H](CC)CNC(=O)C[C@H](C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 9851255 XSKBTAGHMZWEOP-PMACEKPBSA-N 436.040 4.738 0 40 IJAB O=C([C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)c2ccccc2O1)N1CCCCC1 9949362 RNYGUHSEEACWHZ-VWLOTQADSA-N 440.543 4.625 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)[C@@H]2c2ccccc2)cc1 10035216 BKMTZQMILSMAHU-QHCPKHFHSA-N 435.549 4.622 0 40 IJAB Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1 10337110 CBRPUTDLGOPJBF-RTWAWAEBSA-N 449.301 4.935 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccccc3Cl)cc2)S(C)(=O)=O)cc1 12447704 ZTCPHGZZKDFNBD-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB COc1ccc(/C=C/c2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1OC 12565731 UGADBSOMOKFVIC-YRNVUSSQSA-N 444.578 4.659 0 40 IJAB COc1cc(OC)cc(C(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCC2)c1 12644624 UXHPSRVLNPNKQI-UHFFFAOYSA-N 434.536 4.747 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cn(Cc2ccccc2)nc1-c1cccs1 12676655 FVMFFDLEODQGMW-OAQYLSRUSA-N 446.576 4.820 0 40 IJAB CN(Cc1ccco1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 14109170 UVFMMKRTZUVGOC-UHFFFAOYSA-N 442.928 4.584 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)N2CCCC2)cc1 14157514 SDNQMDUCAUOBQS-DEOSSOPVSA-N 449.599 4.711 0 40 IJAB Cn1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@H]4c2ccccc2)n1 17096858 BJTYQERUOQUTOT-OAQYLSRUSA-N 430.471 4.964 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)cc(C)nc21 17097074 UIPFLBHEVOBWRM-UHFFFAOYSA-N 430.556 4.962 0 40 IJAB CCCN1CCN(Cc2cccnc2)C[C@@H](Cc2ccccc2-c2ccccc2OC)C1=O 19503250 VXWLBOSCTJYCJZ-XMMPIXPASA-N 443.591 4.670 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)CC2CCCC2)C1 19578997 KBUBZVUWQDUCGA-HHHXNRCGSA-N 433.596 4.568 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)n1 19691679 YMWGFIMAUSQAPS-QFIPXVFZSA-N 432.486 4.885 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(C)cc1 20040114 GLCMVKURDWDDIP-HSZRJFAPSA-N 440.540 4.597 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1 20611524 RJDSRIAVEMXXSG-UHFFFAOYSA-N 433.346 4.717 0 40 IJAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)c1 20611530 KISJYUSVJZLDFZ-UHFFFAOYSA-N 433.346 4.717 0 40 IJAB N[C@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl 21301627 NOFAPHVIBWLHAO-ISKFKSNPSA-N 435.907 4.581 0 40 IJAB O=C(c1ccc(Cl)cc1Cl)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 27756037 WLIWQKSANXLCQH-GOSISDBHSA-N 448.371 4.976 0 40 IJAB O=C(Nc1c(F)cc(Br)cc1Br)c1ccc(CN2CCCC2)o1 27984234 QEVFCFRSGXHBSR-UHFFFAOYSA-N 446.114 4.792 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1c(N)n(C(=O)c2ccc(F)cc2)c2ccccc12 28535436 FKCDYSGIBDAZCB-UHFFFAOYSA-N 437.858 4.965 0 40 IJAB CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21 32103518 AVKNZKQCCWOCIG-DEOSSOPVSA-N 443.532 4.762 0 40 IJAB COc1cc2sc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)nc2cc1Cl 32127353 DCNOZRJJOQFQBX-UHFFFAOYSA-N 435.958 4.872 0 40 IJAB CCn1c(S[C@@H](C)c2nc(C(C)(C)C)no2)nc2ccc(Br)cc2c1=O 32754538 VEZWMFBAIUZKPA-JTQLQIEISA-N 437.363 4.713 0 40 IJAB CCOc1ccc(CN(C)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1OC 32923131 NTMJGYHYABNELL-UHFFFAOYSA-N 429.520 4.560 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)NC[C@H](C)c4ccccc4)CC3)ncn2)cc1 33312004 HVQDVMJQVRODBL-FQEVSTJZSA-N 444.579 4.968 0 40 IJAB COc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)c(OC)c1 35684568 VDFIKXBKEHJYKH-QGZVFWFLSA-N 440.887 4.701 0 40 IJAB CCOc1ccc(-c2csc(-c3nnn(-c4ccccc4Br)c3N)n2)cc1 38486706 SSNXLOQTHWJAIM-UHFFFAOYSA-N 442.342 4.801 0 40 IJAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cccc(CN2CCOCC2)c1 38754634 WLSGJJOXMWHXAF-UHFFFAOYSA-N 434.923 4.656 0 40 IJAB O=S(=O)(Nc1ccc(Oc2ncccn2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 40152636 HLCGQRLCEYFJBA-UHFFFAOYSA-N 429.807 4.742 0 40 IJAB CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 45633313 ZSUWBUGTUPHHAV-INIZCTEOSA-N 429.567 4.510 0 40 IJAB Cc1cc2nc(NN)sc2c(C)c1NC(=O)C(C)(C)Oc1ccc(Br)cc1 45890478 BLFIORQNFLYYHF-UHFFFAOYSA-N 449.374 4.757 0 40 IJAB COc1ccccc1C(=O)Nc1c(C)c(Br)c(N)c(Br)c1C 45890665 SFPSPIDIZFKDCJ-UHFFFAOYSA-N 428.124 4.672 0 40 IJAB CN(c1ccc2sc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2c1)S(C)(=O)=O 46058059 JTGYPXXVRHKCOL-UHFFFAOYSA-N 428.457 4.568 0 40 IJAB O=C(Nc1ccc(Cn2cnc(C(=O)Nc3ccc(F)c(F)c3)c2)cc1)c1ccccc1 49422141 CJFBQQOZELGFOP-UHFFFAOYSA-N 432.430 4.714 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 57489253 QVUQZNGULMLPRZ-HNNXBMFYSA-N 449.548 4.609 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccsc3c2=O)c1C 67217155 XFAIFGVFAVOBRC-HNNXBMFYSA-N 427.595 4.557 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 72374921 UNZMNJNTNVCFTH-LJQANCHMSA-N 425.536 4.959 0 40 IJAB CCOc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)cc3)no2)cc1OCC 98212223 HQZCCYFPIPHIAL-LJQANCHMSA-N 437.496 4.520 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 100531640 ZYDJPRLMRSWXCA-JOCHJYFZSA-N 448.544 4.632 0 40 IJAB CCC1=CO[C@](CC)([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)CC1 102728043 SCQXXMAARAHUFR-JTKRFKOTSA-N 432.520 4.618 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@H]1c1ccccc1 104732093 RRXXDOZTVRJXIO-FQEVSTJZSA-N 443.956 4.549 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc(Br)c1O 222662080 CMDQWLLOPXQVTF-FSPWUOQZSA-N 448.386 4.928 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 222804030 WMQHLVMJGUUXAN-JOCHJYFZSA-N 428.598 4.509 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 222864903 CGGWBGUVOBRODX-HNNXBMFYSA-N 436.980 4.903 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 223814955 WSVCNAUUWSAWBT-HSZRJFAPSA-N 428.548 4.545 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223908403 FOSOISHRHLXVRN-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB O=C(NCCSc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223917219 VOWYKNOZBBJYDC-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)ccc1Cl 223981284 NYTHELXFDAABSN-OAQYLSRUSA-N 429.925 4.503 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224178784 APRNVJILDBUKQQ-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224308450 PZGFOMCXRNYIKQ-NRFANRHFSA-N 445.003 4.960 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1cccnc1 224595190 COOCKIOYOYOZHP-BJKOFHAPSA-N 441.560 4.767 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 224910801 UDAVRLDGVHAOOX-HSZRJFAPSA-N 442.625 4.675 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225422666 KITFAPMLSFALNC-OALUTQOASA-N 447.044 4.948 0 40 IJAB Cc1nc([C@@H]2CCN(Cc3cccc(F)c3)C2)nc(C)c1CC(=O)Nc1ccccc1F 257260009 LAZDUVPCSLEOGC-LJQANCHMSA-N 436.506 4.542 0 40 IJAB COc1ccc(CCC(=O)NC[C@H]2CC[C@H](c3ncncc3-c3ccncc3)CC2)cc1 257312538 UOKVXULXVMQJIY-AQYVVDRMSA-N 430.552 4.570 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)NC1CCCCC1 408559498 XJPMKEVOJWFRQE-UHFFFAOYSA-N 440.487 4.877 0 40 IJAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 408697713 LHRCSAXLDSDYQX-UHFFFAOYSA-N 435.842 4.767 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O 409348168 OAYISTBGFUEPDF-FRKPEAEDSA-N 437.304 4.682 0 40 IJAB O=C(c1cccc(C(=O)N2CCC=C(c3ccccc3)C2)n1)N1CCC=C(c2ccccc2)C1 511834010 WMPDCNIHCRYFKH-UHFFFAOYSA-N 449.554 4.941 0 40 IJAB C[C@]12Cc3cc4c(O)nc(S)nc4nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 1547206363 NPVNXBYSVOVVTE-JMURBRMPSA-N 439.625 4.728 0 40 IJAB C[C@@H](C(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1)c1cccc(Oc2ccccc2)c1 1889109335 PCCHQRLNCOCMOB-IFMALSPDSA-N 428.532 4.747 0 40 IJAB Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 1377153 VDDRXVPLKFYAJR-MRXNPFEDSA-N 438.597 4.706 0 40 IJAB O=C(Nc1ccc(F)cc1F)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380580 LHWUPYOTWZCQDZ-UHFFFAOYSA-N 425.361 4.597 0 40 IJAB COc1ccc([C@H](O)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1 2376520 YMOBXJJLYXBYPI-DJUQAAIZSA-N 433.485 4.714 0 40 IJAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1 2393281 QWYSYLIKCBTIDA-UHFFFAOYSA-N 439.494 4.658 0 40 IJAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 3328556 GQBZRCIMBBHMEX-UHFFFAOYSA-N 441.940 4.743 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(Cl)c(Cl)c2)ccc1C 3426635 KVDWVBXBMAWHRR-UHFFFAOYSA-N 430.353 4.689 0 40 IJAB CCc1ccc(O[C@@](NC(=O)Nc2ccc(Cl)cc2)(C(=O)OC)C(F)(F)F)cc1 4208085 OHHQCEDPWRWHCD-SFHVURJKSA-N 430.810 4.535 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(C3CCCCC3)C[C@@]2(O)C(F)(F)F)c1 4860225 YVYYYARQMKSIPB-OAQYLSRUSA-N 426.479 4.917 0 40 IJAB COc1cc(OC)c(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)c(OC)c1 8387100 QKYWWPZJJJPBQM-NOZRDPDXSA-N 447.487 4.548 0 40 IJAB COc1ccc(-c2cc(NC(=O)CCCn3c(=O)oc4ccccc43)ccc2OC)cc1 8736137 ATWGMXIGELMUGI-UHFFFAOYSA-N 432.476 4.698 0 40 IJAB Cc1ccc(S(=O)(=O)N2CN(Cc3ccc(F)cc3)c3nc4ccccc4nc32)c(C)c1 8828368 USDAWTUPYSUUGL-UHFFFAOYSA-N 448.523 4.559 0 40 IJAB Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1C 8857591 BLLSNKUBSGRVRR-UHFFFAOYSA-N 433.788 4.775 0 40 IJAB C[C@@H](Sc1nncn1-c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1 8862303 GMQRSUWXCFLVND-CYBMUJFWSA-N 425.514 4.649 0 40 IJAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(F)ccc4O)c3[C@H]2c2ccccc2)cc1 9124137 NWJSPVDMIRWQLK-RUZDIDTESA-N 443.478 4.718 0 40 IJAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)CCC3CCCC3)scc12 9381292 CLRLJDXPCSMMKS-UHFFFAOYSA-N 439.537 4.533 0 40 IJAB O=C(CNc1cc(C(F)(F)F)ccc1NC1CCCCC1)Nc1ccc2[nH]c(=O)[nH]c2c1 9469040 IHRPQPJKGDURQN-UHFFFAOYSA-N 447.461 4.670 0 40 IJAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CCc1ccccc1 9508410 SXTNWINZVVZLOC-UHFFFAOYSA-N 431.561 4.570 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1 9594207 FWBDJRCQZWXSME-HXUWFJFHSA-N 432.476 4.589 0 40 IJAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(Cl)cc1F 9631668 NOBQXBPMDIKBHA-UHFFFAOYSA-N 439.221 4.925 0 40 IJAB COc1ccccc1[C@@H]1[C@H](C(=O)Nc2cccc(C)n2)CCC(=O)N1c1ccc(C)cc1 9672405 FLVDRADROLGCDU-PXDATVDWSA-N 429.520 4.830 0 40 IJAB C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)N1CCCCCC1 9847485 OWTPIZWEKFUVDX-GOSISDBHSA-N 438.572 4.880 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2cccc(Cl)c2)cc1 9892011 BIAYJAWKMKLIJZ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)COc3cccc4c3OC(C)(C)C4)cc2)cc1 9910066 XKNCTOUFNIMGGR-UHFFFAOYSA-N 446.503 4.679 0 40 IJAB CN(C)Cc1ccccc1CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 9917122 NAOYLBKCCPEJIC-UHFFFAOYSA-N 430.577 4.652 0 40 IJAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1cccc(I)c1 10006450 NYVLXXNGWHYHPT-UHFFFAOYSA-N 443.697 4.552 0 40 IJAB CCOC(=O)c1sc2nc(CSc3nc4ccc(Cl)cc4[nH]3)nc(N)c2c1C 11322503 RZHHDWWZQDLFLY-UHFFFAOYSA-N 433.946 4.581 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(N2CCCCS2(=O)=O)ccc1Cl 12195865 MZKACSIEZFCAMF-UHFFFAOYSA-N 447.988 4.513 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1OC 12248549 YBQJHTYXOVMSJY-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB CC(C)OCCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2[C@H]1c1cccc(Cl)c1 12468524 SFCHZMLCEOMTIH-JOCHJYFZSA-N 425.916 4.796 0 40 IJAB CC(C)[C@H](NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)c1cccs1 12600449 NIJPNFVRPGIDEX-IBGZPJMESA-N 449.414 4.876 0 40 IJAB CCc1nnc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)s1 12636132 GJQCCNBIUSXYNC-UHFFFAOYSA-N 431.612 4.592 0 40 IJAB O=C(Nc1ccc2c(c1)CCC2)c1ccccc1SCc1nnnn1-c1ccccc1 12781512 OPQUMTGOVUQOSZ-UHFFFAOYSA-N 427.533 4.696 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc(Cl)c1 12870906 WSBQNXAXEYJAIK-IBGZPJMESA-N 442.972 4.884 0 40 IJAB COc1cccc(CN(C)C(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c1OC 12916907 IYOTZPFYDLJVKL-UHFFFAOYSA-N 427.570 4.895 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)cc2)cc1 13026542 MQCKYAFWESUKPS-QHCPKHFHSA-N 436.483 4.874 0 40 IJAB CCc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2)cc1 13075465 JUVXPUQPBCECIX-UHFFFAOYSA-N 449.985 4.529 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCC[C@H]3c3cccs3)[C@@H](c3ccco3)C2)cc1 13110265 PZFKBUVCFMKXLV-LEWJYISDSA-N 435.549 4.865 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)c3cc(-c4cccs4)nn3-c3ccccc3)cc2NC1=O 13164475 UPABLNQQPQPYJI-AWEZNQCLSA-N 430.489 4.573 0 40 IJAB COc1cccc2c1N(C(=O)CSc1nnc3[nH]c4ccccc4n13)C(C)(C)C=C2C 13638497 ZUEZONWFLHVHOC-UHFFFAOYSA-N 433.537 4.540 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019259 QJJGSGDCSBMTCH-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB COc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1Br 14272482 JGOHNDGCVIJOOR-UHFFFAOYSA-N 449.326 4.851 0 40 IJAB CCOc1ccc([C@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)cc1Cl 15866392 ANZATPZEYWOANC-HZPDHXFCSA-N 434.725 4.634 0 40 IJAB O=C(C1CCCCC1)N1CCCC[C@H]1c1nc(O)c2c(n1)CN(C1CCCCC1)CC2 19014689 HBXKFOJACRACFF-QFIPXVFZSA-N 426.605 4.507 0 40 IJAB CC(=O)N1CCC[C@@H](NCc2ccccc2OCc2ccccn2)[C@@H]1c1ccc(C)s1 19217344 GQXWSYBJAFUKGG-RCZVLFRGSA-N 435.593 4.872 0 40 IJAB COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(C)c2)C1 19234966 BSULTUGJESCVLW-ATIYNZHBSA-N 429.564 4.782 0 40 IJAB CCc1cc(C(=O)N2CCCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)no1 19522653 VOBZKFUTAXWOJY-BMGDILEWSA-N 439.482 4.745 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@H]2CCCCN2C(=O)c2ccc(F)cc2)nc1C 19754104 HDXYMWZRQBSVKQ-OAQYLSRUSA-N 448.498 4.552 0 40 IJAB O=C(c1noc2c1CCc1ccccc1-2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20137761 OGUFJAVITJDPMF-UHFFFAOYSA-N 449.554 4.988 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1Cl 20152994 LGSZTOYIHOWUHT-UHFFFAOYSA-N 447.727 4.871 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 20493702 LKDGRZVZQBLQFF-GOSISDBHSA-N 438.549 4.604 0 40 IJAB O=C(Nc1ccc2nc(SCc3cc(=O)n4ccsc4n3)sc2c1)c1ccco1 20983974 UXCBXLNGIYFRJD-UHFFFAOYSA-N 440.531 4.503 0 40 IJAB Cc1cc(C(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)c2ccccc2n1 24918095 WHYQFTUYFBQVPX-UHFFFAOYSA-N 446.551 4.764 0 40 IJAB CSc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)N1CCCCCC1 26120201 XWOWMTGUQBFLER-UHFFFAOYSA-N 436.643 4.594 0 40 IJAB Cc1c(C(=O)NCCc2nc(-c3ccccc3)no2)oc2ccc(Br)cc12 32593732 HUKGEIADWWWEEA-UHFFFAOYSA-N 426.270 4.526 0 40 IJAB Cc1cccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(Cl)ccc4n3)c2)c1 33068270 PINMDHYRNPUHBF-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB CCOc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccccc3OC)n2)cc1 33325206 GBRWPHQODXRHOT-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB CCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccccc1 40387901 HFSDHUKTROSFGJ-UHFFFAOYSA-N 433.515 4.998 0 40 IJAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 40717884 SIGKIYVSNDQHBZ-UHFFFAOYSA-N 437.584 4.668 0 40 IJAB O=C(Nc1ccc(-n2ccnc2)nc1)c1ccc(CSc2nc3ccccc3[nH]2)cc1 46570262 PIEVLLIUBQXUNG-UHFFFAOYSA-N 426.505 4.688 0 40 IJAB O=C(NCc1ccccc1)c1nnc(/C(Cl)=C\c2cc(Cl)c3c(c2)OCCO3)s1 48275980 IUULWQXBAXQKMX-OQLLNIDSSA-N 448.331 4.630 0 40 IJAB CCOC(=O)c1ccc(Nc2c(C(=O)N3CCCCCC3)cnc3nc(C)ccc23)cc1 49004691 OTZRNLDURQJTCR-UHFFFAOYSA-N 432.524 4.875 0 40 IJAB O=C(Nc1ccnn1C[C@H]1CCOC1)c1ccc(-c2ccc(Br)cc2)s1 65491380 GBXLZKNMZYEMEQ-CYBMUJFWSA-N 432.343 4.663 0 40 IJAB CCCOc1ccc(CNc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 67288340 XGEXXBZKZZGGIM-UHFFFAOYSA-N 439.943 4.762 0 40 IJAB Cc1nc(NCC2(c3cccc(F)c3)CCOCC2)cc(-c2ccc3c(c2)ncn3C)n1 72373313 FDRMTKLBTGWGNP-UHFFFAOYSA-N 431.515 4.638 0 40 IJAB Cc1nn(-c2ccccc2)c2nc([C@@H]3CCCN3C(=O)COc3ccccc3F)ccc12 72374571 FELKMIXNQSCPSJ-QFIPXVFZSA-N 430.483 4.611 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 222491792 YHJUGLSJPHRVKU-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 222565936 HTXOPGRZUPGOJE-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)o1 222940591 FAIXMMKVUKVYJF-VXKWHMMOSA-N 435.549 4.977 0 40 IJAB COc1ccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 223061449 JFNGIXALWNVKCE-IBGZPJMESA-N 442.625 4.569 0 40 IJAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1Cl 223288024 CVNGFBDETFPBRX-FCHUYYIVSA-N 441.000 4.838 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)cc1 223638498 QEKWJSLEBHXPQG-UHFFFAOYSA-N 428.897 4.644 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223809447 DBYNLRGPBLCBJE-JOCHJYFZSA-N 430.589 4.783 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)n1-c1cccnc1 224394705 VJBHVQFEIWCTDB-GOTSBHOMSA-N 429.524 4.892 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 225165640 HSIMIKWTRLNTNU-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1OC 225178086 VOBWGRDHHUNTQF-GOTSBHOMSA-N 449.580 4.561 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(F)c(F)c1 225333378 NCVLTLVGVDBSDT-UHFFFAOYSA-N 444.503 4.817 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)s1 225583968 HJZMGRSHDVNHFL-RTWAWAEBSA-N 440.569 4.592 0 40 IJAB COC(=O)c1cc(NC(=S)NCCCSCc2ccc(F)cc2)ccc1Cl 225615691 PTCMMVRMZUTAMN-UHFFFAOYSA-N 426.966 4.876 0 40 IJAB CC(C)CC(=O)NC[C@H]1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ccccc32)CC1 257267403 MHDSPFATWIIXRF-WGSAOQKQSA-N 442.625 4.810 0 40 IJAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(Br)c(O)c(OC)c3)N21 260781609 UASQWRPMOHMDHC-JLZZUVOBSA-N 434.359 4.538 0 40 IJAB CCCNC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1C 408613111 ZWMCRSVTLOKWMQ-UHFFFAOYSA-N 436.577 4.526 0 40 IJAB COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1OC 408634895 XSVDUOCRLZQDKG-MFOYZWKCSA-N 448.884 4.634 0 40 IJAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 408667938 SGIBMAIMBMZMIM-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 408674678 FIMYMSCDNKGYDZ-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c1 408675375 HXGSRQTWSOJVJN-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB Cc1cccc2c1NCC[C@H]1CC[C@@H](CN(C(=O)CCc3ccc(Cl)cc3)C2)N1C 643574528 ZAQIIJNGAGVOQG-PKTZIBPZSA-N 426.004 4.888 0 40 IJAB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 976300 FAUBRKXROPJAOC-UHFFFAOYSA-N 436.368 4.948 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 1080372 BAPLMWJXQAWBJP-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1c(Br)cc([C@H]2NC(=O)c3c(sc(C)c3C)N2)cc1Br 1106645 OJMNHYPDBNHYCM-ZDUSSCGKSA-N 446.164 4.753 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@H](c2nc(-c3cccs3)no2)C1 1364353 DTPWQJWKMDRSBN-KRWDZBQOSA-N 425.535 4.520 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN4CCCCCC4)ccc3c2=O)c1 1522249 RCALKYDTYRCCOC-FQEVSTJZSA-N 437.536 4.818 0 40 IJAB CCCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CC[C@@H](C)C2 2081653 YBYJEEZZDJRCJX-CYBMUJFWSA-N 425.506 4.798 0 40 IJAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1C 2092560 HZFDBQASINORAX-HXUWFJFHSA-N 437.492 4.664 0 40 IJAB biogenic O=C1[C@@H]2CS[C@H](c3ccc(Br)cc3)N2C(=S)N1c1ccc(Cl)cc1 2186350 INELOOJMLLFKCG-GOEBONIOSA-N 439.787 4.850 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl 3315449 ZBLCATZGOOWPTK-UHFFFAOYSA-N 432.687 4.808 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3334626 AEDNPCDBMVKCOS-DEOSSOPVSA-N 446.572 4.636 0 40 IJAB COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCN(c3ccc(F)cc3)CC2)n1 4034814 MQFUEFFPZDLDDW-UHFFFAOYSA-N 432.421 4.637 0 40 IJAB Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 8690960 IFFQLQGGMHZFMF-UHFFFAOYSA-N 449.576 5.000 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)c2ccc(OCC)cc2)cc1OCCC 8869137 MTJZEORKSMUINO-UHFFFAOYSA-N 425.485 4.965 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)N1CCc2ccccc21 8879672 FLBXKYNPWUVGET-GOSISDBHSA-N 441.556 4.515 0 40 IJAB CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(OCC)cc1 9030629 KRZXXOKWEIPHKB-UHFFFAOYSA-N 443.521 4.865 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCCC3)cc21 9119142 PLHMQIAPLUBKOA-UHFFFAOYSA-N 442.556 4.600 0 40 IJAB COc1cccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c1OCC(=O)O 9235731 CCPALAHFBBTGTQ-UDWIEESQSA-N 449.484 4.548 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccco1 9377203 WPSCNUROMCNTSJ-DEOSSOPVSA-N 440.499 4.838 0 40 IJAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(OCCC(C)C)c1 9409079 QSEHVXXMDFTFDJ-RUZDIDTESA-N 449.551 4.789 0 40 IJAB COc1ccc(-c2cc(=O)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3o2)cc1 9660218 JZBDJHKZLIVXQZ-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic Cc1ccn2c(NC(=O)c3cc(S(C)(=O)=O)ccc3Cl)c(-c3ccccc3)nc2c1 9712183 XEHSFHCDTOSWDY-UHFFFAOYSA-N 439.924 4.619 0 40 IJAB O=C(CCc1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9829736 NPKXZLLWPGDREO-UHFFFAOYSA-N 431.517 4.629 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1 9990520 QZVPSZFLPDGQEZ-QHHAFSJGSA-N 446.330 4.899 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 10000612 PHFCHUYZXJKDKX-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3ccncc3)C(=O)CCc3ccccc3)nc12 10254349 UDKORNKFMGBJRG-UHFFFAOYSA-N 433.533 4.875 0 40 IJAB Cc1ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2c1C 12378194 KQFXMKNLJZYKDJ-AWEZNQCLSA-N 443.594 4.586 0 40 IJAB CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12508232 JNRNAHISCXWDRI-HXUWFJFHSA-N 426.563 4.699 0 40 IJAB CCOc1c(Br)cc(C(=O)Nc2nc3c(s2)CCCCC3)cc1OC 12775069 STBIRUIVRPJNTG-UHFFFAOYSA-N 425.348 4.834 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2sccc2C)c1 12869205 GWEQOTUDKYETIM-SFHVURJKSA-N 442.610 4.828 0 40 IJAB Cc1ccc(-n2nc(C)c(NC(=O)[C@@H]3CC(=O)N(c4cccc(C(C)C)c4)C3)c2C)cc1 13019156 GHFSMUWADSAPJS-OAQYLSRUSA-N 430.552 4.913 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1 13512115 RIMRTSIAMYYWQR-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB O=C(c1ccccc1Cl)N1CCN(c2ccc(-c3ccc4ccccc4c3)nn2)CC1 13660282 PDGGXZBTWJONFC-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB CC1(C)CC(N(Cc2ccc(F)cc2)Cc2ccc(OCC(=O)O)cc2)CC(C)(C)N1 13992598 BTRCVIRZRHSIIM-UHFFFAOYSA-N 428.548 4.601 0 40 IJAB C[C@H]1CCCC[C@H]1NC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 15796835 LAEQCPCQGSLNOC-WMLDXEAASA-N 427.595 4.580 0 40 IJAB Cc1ccc(OCc2nc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cs2)cc1 16260272 VRGZOVGQUBWHGF-HXUWFJFHSA-N 436.533 4.779 0 40 IJAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(I)cn1 17099946 SRROKWCHWXFUTN-UHFFFAOYSA-N 436.293 4.751 0 40 IJAB CNC(=O)[C@H](C)Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1 19298229 OVDMLFGPQWKTCZ-ZDUSSCGKSA-N 441.523 4.641 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@@H](c3nnc(-c4cccs4)o3)C2)c2ccccc12 19552956 OWKKPGDQWSYRMZ-QGZVFWFLSA-N 433.533 4.909 0 40 IJAB O[C@H](CSc1ccc(Cl)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 20385289 GOOIWYUFBGKTMQ-SFHVURJKSA-N 430.923 4.634 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O 20451137 UFBJWIGXPIGCGV-YLJYHZDGSA-N 437.005 4.707 0 40 IJAB O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(c2ccc(F)cc2)CC1 20487912 YFBSBCJTTMXXCI-UHFFFAOYSA-N 429.539 4.741 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccc(C)cc4)cc3n2)cc1 20611033 ZGVYOHUJOVTCIW-UHFFFAOYSA-N 449.580 4.684 0 40 IJAB CN1CCc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)C1 20827893 UFPISSJIUGKMEF-UHFFFAOYSA-N 433.602 4.787 0 40 IJAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2Cl)n1C)c1ccc(F)cc1 25894132 OULRTHJBNFRNBP-UONOGXRCSA-N 448.951 4.545 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C(F)(F)F)C[C@]1(O)C(C)(C)C 32100865 XUXCDUCIKZGZJQ-FVMDXXJSSA-N 427.250 4.646 0 40 IJAB CN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)Cc1cccc(Cl)c1Cl 32718908 RVYNBBCVDNFXBG-IBGZPJMESA-N 449.378 4.950 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1cccs1 32907400 POKHMDIHNWWLQX-UHFFFAOYSA-N 445.997 4.673 0 40 IJAB COc1ccc(Nc2ccccc2NC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)cc1 32981893 UJYSAWDYDLFPGM-OAQYLSRUSA-N 438.915 4.830 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)c4ccc(F)c(Cl)c4)cc3)cc(=O)n2o1 41089743 LOTCULZHRCKUQJ-UHFFFAOYSA-N 443.887 4.933 0 40 IJAB COc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 44945903 SOLWPPXBICVRQI-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=c1ccn(-c2cccc(Br)c2)nc1-c1nc(-c2ccc(Cl)c(F)c2)no1 49006412 DUKABQIAVXBHMN-UHFFFAOYSA-N 447.651 4.505 0 40 IJAB COc1ccc(N2C(=O)C[C@@H](c3ccc(OCC(C)C)cc3)c3sc(=O)n(C)c32)cc1 49544252 UOQWKXZAXDVJHR-FQEVSTJZSA-N 438.549 4.691 0 40 IJAB CCc1cc(=O)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c(-c2cccc(Cl)c2)n1 57527422 AKECDMGBAMDDNT-UHFFFAOYSA-N 435.833 4.784 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)Cc1cccc(F)c1 72370546 JUQYFMNWAOLENM-LJQANCHMSA-N 438.568 4.909 0 40 IJAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)c2ccccn2)n1 72376964 OLSQSLVVPBSSMG-SFHVURJKSA-N 427.430 4.507 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 101026630 DGYIORVYEFFGSJ-HKBOAZHASA-N 438.405 4.757 0 40 IJAB CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2 102343805 IDIUWGASGGLCDL-CAMMJAKZSA-N 439.533 4.832 0 40 IJAB COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106724819 CGJOWQLRDGQFEB-YVLHZVERSA-N 434.311 4.703 0 40 IJAB CC[C@H](C(=O)Nc1cccc(OC(C)C)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220736266 ASFOGRNDLRCNTK-HXUWFJFHSA-N 438.977 4.619 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 222785507 LOEGTCOVROXLPW-QGZVFWFLSA-N 433.017 4.905 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 223094972 GAQVGQBSBIYRRH-NRFANRHFSA-N 426.626 4.870 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C(C)C)C(C)C)c(Cl)c2)cc1 224240476 PUIKSTAVCRKEKC-UHFFFAOYSA-N 437.005 4.884 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224787000 ISBQNNFHPXRHPA-LJQANCHMSA-N 442.987 4.893 0 40 IJAB COc1cc(NC(=O)c2ccc(C)cc2I)c(OC)cc1Cl 225022061 MTMQXOXRSLCYRZ-UHFFFAOYSA-N 431.657 4.523 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 225119551 OPBMGZAZAUPTRP-RTWAWAEBSA-N 432.564 4.859 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 225120006 XHFVGGZZLSJVEK-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB COC(=O)c1cc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1Cl 225581218 LQYUPXDDGMYTQL-UHFFFAOYSA-N 439.314 4.770 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225586441 DPNCTVQUHBPFKD-LJQANCHMSA-N 426.576 4.998 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 225642277 LVCGXYZNERBDEN-IERDGZPVSA-N 434.939 4.580 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225782355 KAWJWPYXQWGXBD-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(Br)c(C)c3)n2)cc1 225831461 LCWJBOUNYLYYGK-UHFFFAOYSA-N 447.358 4.693 0 40 IJAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCC3)n2)CC1 226008359 CKRPGIXHEFHWNO-UHFFFAOYSA-N 430.666 4.712 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@@H]21 257198620 DQWLWHLGJIMHCR-PLRSXRBSSA-N 433.621 4.774 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)CCCC2)cc1 257329914 XLZMUCYCTSIEFR-QFIPXVFZSA-N 444.575 4.773 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c(C)c1 408532087 NGIBLNHPGAAIRT-JOCHJYFZSA-N 436.577 4.804 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccccc2F)cc1 408611671 QPMCABQELSAJME-UHFFFAOYSA-N 446.588 4.554 0 40 IJAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 408682330 XHDVEEAREXOHOK-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409171489 CDJNAZZQVODKSV-MHWRWJLKSA-N 435.705 4.594 0 40 IJAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)cc1 409338138 DSHDDMZNOUPBIC-UDWIEESQSA-N 448.500 4.591 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)C2CCCCC2)c(C)c1 409367161 HTXQQWQUOSECSQ-UHFFFAOYSA-N 432.561 4.713 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2ccc3ccccc3n2)C1 1848351725 RLYIKWKWKYMVSC-JOCHJYFZSA-N 439.563 4.610 0 40 IJAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccc(Cl)cc4)c3n2)cc1 649072 VKZJPBHZNDYRAC-UHFFFAOYSA-N 442.853 4.926 0 40 IJAB Sc1nnc(COc2ccc(Br)cc2-c2ccn(-c3ccccc3)n2)o1 688104 FVSJQYKFBJILQX-UHFFFAOYSA-N 429.299 4.553 0 40 IJAB COc1ccc(CN(CC[C@@]2(c3ccccc3)CCOC(C)(C)C2)C(C)=O)cc1OC 856838 PEKCMKQLYHFDRC-AREMUKBSSA-N 425.569 4.969 0 40 IJAB biogenic O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1)OC1CCCCC1 874250 DUGLSVBTZMCWGU-UHFFFAOYSA-N 428.945 4.951 0 40 IJAB CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 1006542 BKWYLUNTJHBGAG-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB O=C(COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)NCc1ccccc1 1915311 UFTSKZCKFCPPQY-XNTDXEJSSA-N 435.907 4.792 0 40 IJAB O=S(=O)(Oc1cccc2cccnc12)c1cc(Br)ccc1Br 2072012 ILFHUNPWRKSMOX-UHFFFAOYSA-N 443.116 4.528 0 40 IJAB Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N(C)C1CCCCC1 2370555 ALYCKJOPTMPYFA-UHFFFAOYSA-N 449.580 4.515 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCSc1nnc(C)s1 2889156 UIVGLHFCALNRBL-UHFFFAOYSA-N 433.580 4.873 0 40 IJAB O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl 3192025 BUJTZUJOKDKHSJ-OAQYLSRUSA-N 433.943 4.853 0 40 IJAB CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)nc1C 3643215 WFQSUZFCOKWQRN-SFHVURJKSA-N 434.448 4.649 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)on2)sc2c1CCCC2 8592820 KKOTULNABXDWFJ-UHFFFAOYSA-N 426.494 4.720 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1Cl 8849775 DUYNGYAGKIWHAM-UHFFFAOYSA-N 434.867 4.642 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 9126051 DDVJHRXXYQKMGY-QHCPKHFHSA-N 426.520 4.699 0 40 IJAB CN(C)c1ccc([C@H](CNC(=O)COc2cccc(F)c2)c2c[nH]c3ccccc23)cc1 9127581 MZOFXPDRDWUBLC-QHCPKHFHSA-N 431.511 4.700 0 40 IJAB Cc1ccc(CS(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1 9174423 XCEHWWVQDOZDBQ-UHFFFAOYSA-N 444.597 4.735 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9237359 MLTRMKOEBCDBKM-HXUWFJFHSA-N 447.458 4.559 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccccc3N3CCCC3)c(=O)c12 9338560 MMBMOLWQBMZUCR-UHFFFAOYSA-N 444.560 4.672 0 40 IJAB O=S(=O)(c1ccccc1)c1nc(/C=C/c2ccc(F)cc2)oc1NCc1cccnc1 9409500 PRONAPHKYUSFIC-JLHYYAGUSA-N 435.480 4.824 0 40 IJAB NC(=O)c1c(NC(=O)CSc2ccc(Cl)c(C(F)(F)F)c2)sc2c1CCC2 9442641 RMYNXBSZPIOUNN-UHFFFAOYSA-N 434.892 4.739 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3cccnc3Cl)cccc2c1=O 9459333 WIDXSOIOWNTACZ-UHFFFAOYSA-N 448.862 4.612 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9487539 WNNOSLCFRKLNFS-JOCHJYFZSA-N 430.460 4.855 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3nc(C)sc3c2)c1 9632012 QMPRZWDSUVCETG-UHFFFAOYSA-N 437.974 4.541 0 40 IJAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1CCN(c2nccs2)CC1 9671424 BUPYVTBJPZZFLG-UHFFFAOYSA-N 434.281 4.780 0 40 IJAB CN1C(=O)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc2Oc2ccccc21 9827888 BZIWLGWQEOQILN-UHFFFAOYSA-N 434.517 4.749 0 40 IJAB COc1cc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(OC)c1 9876755 WGZQECCYZMYYGQ-UHFFFAOYSA-N 426.369 4.530 0 40 IJAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(c4ccncc4)CC3)C2=O)cc1 9934064 OPHPOHLALVXDPA-XMMPIXPASA-N 435.568 4.552 0 40 IJAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)c(Cl)c1 10010120 KLAIHDUBQARHND-UHFFFAOYSA-N 445.393 4.509 0 40 IJAB COc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(c2=O)SCC3)cc1OC 12140703 QNFJIABVBNKXNB-UHFFFAOYSA-N 440.590 4.807 0 40 IJAB C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4nc(C(C)(C)C)cs4)[nH]c(=O)c23)C1 12494137 JNIXNJVPYUPWOV-SNVBAGLBSA-N 448.639 4.594 0 40 IJAB c1csc(-c2csc3nc(CN4CCOCC4)nc(Nc4ccc5[nH]ncc5c4)c23)c1 12547388 SZHDTGDQQHOESF-UHFFFAOYSA-N 448.577 4.872 0 40 IJAB CC(C)CC(=O)Nc1cc(Cl)c(NC(=O)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1 12747222 XZUVEQSILZHHEG-UHFFFAOYSA-N 443.352 4.634 0 40 IJAB COc1cc(Br)c(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC 12813144 PNOYYTBYECSAMS-YRNVUSSQSA-N 447.716 4.774 0 40 IJAB COc1cc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc(OC)c1Br 12998574 RRWDZFCYTPGRQT-NSHDSACASA-N 435.343 4.909 0 40 IJAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cn3c(=S)sc4ccccc43)CC2)cc1 13072828 KVOSTJWTSCRILX-UHFFFAOYSA-N 447.651 4.520 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)c1 13146471 BAYAHNUOHVCUDI-DEOSSOPVSA-N 427.456 4.947 0 40 IJAB COc1cc(CN(Cc2ccc(C)o2)C2CC(C)(C)NC(C)(C)C2)cc(OC)c1OC 13992741 ZWPMITOGGZTVND-UHFFFAOYSA-N 430.589 4.925 0 40 IJAB CCOc1ccccc1-n1nnnc1Sc1nnc(-c2ccccc2)cc1C(F)(F)F 14113726 DRRYPFTWSIYWNP-UHFFFAOYSA-N 444.442 4.688 0 40 IJAB Cc1cc(-c2cc(C(=O)NC3CCN(C(C)C)CC3)c3cnn(C(C)C)c3n2)c(C)s1 14190546 AUPIIULNWAXIPM-UHFFFAOYSA-N 439.629 4.960 0 40 IJAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)cc1 14864178 HGOPKRRBUBFGGW-UHFFFAOYSA-N 436.961 4.554 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 15705125 YTUXCOOFPZRHDE-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(Nc1nc2ccccc2s1)c1cccn(Cc2ccc(Br)cc2)c1=O 15882907 SSFPLWHCYPDOQM-UHFFFAOYSA-N 440.322 4.521 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1 17269414 AQUBGYLTNRLHPB-KRWDZBQOSA-N 446.576 4.750 0 40 IJAB CN1CCO[C@H](c2c(C(=O)N(C)Cc3cccc4ncccc34)sc3ccccc23)C1 19696712 ZXSGJTWIMQDJDZ-NRFANRHFSA-N 431.561 4.725 0 40 IJAB CCc1cc([C@H](c2ccc(OC)cc2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 19880654 CEFZBYWDQNHLIR-QHCPKHFHSA-N 436.577 4.993 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 22429119 HLVUZPGCNWQPCV-UHFFFAOYSA-N 444.553 4.772 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 23224757 FEFMLCGFAXNKIY-DEOSSOPVSA-N 436.983 4.877 0 40 IJAB OCCn1c(CN2CCc3sccc3[C@@H]2c2cccs2)nc2ccc(Cl)cc21 23983477 KKACQJMYETZBLA-OAQYLSRUSA-N 429.998 4.953 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)s1)c1ccco1 32898787 QRLRUKKVBBDBPT-INIZCTEOSA-N 438.505 4.732 0 40 IJAB C[C@H]1CCN(C(=O)CSc2nnc(COc3ccc(F)cc3)o2)c2ccccc2S1 32943388 UWYPEDQSERFZLY-AWEZNQCLSA-N 445.541 4.797 0 40 IJAB CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)c2C(=O)OC)cc1 35897962 JVKANJCYQYCWFL-JFRXWTBNSA-N 439.533 4.534 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(C)nc3onc(-c4ccc(F)cc4)c23)c1 36613273 YAZNPLDXILVVKJ-CQSZACIVSA-N 435.455 4.846 0 40 IJAB COc1cccc([C@H]2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 40099024 JKJAZJQOTYNLIV-HXUWFJFHSA-N 449.473 4.920 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c(OC)c1 40104371 DJDMUGMFAZZHAY-IBGZPJMESA-N 443.931 4.853 0 40 IJAB O=C(Nc1cccc(OC(F)(F)F)c1)c1cc(-c2ccc(Br)cc2)[nH]n1 40478301 OOYFXLVDJZRBOF-UHFFFAOYSA-N 426.192 4.990 0 40 IJAB O=C(CSc1nccc(N2CCCCC2)n1)Nc1ccc(Cl)cc1C(F)(F)F 49399673 UKALUCWVLCSSLY-UHFFFAOYSA-N 430.883 4.870 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2ncccc2-c2nc(-c3cccs3)no2)c1 49406954 OTNOUWGGFFPMFU-UHFFFAOYSA-N 436.518 4.794 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)cc1 57488221 CUMGKATZNDZNMR-UHFFFAOYSA-N 449.601 4.781 0 40 IJAB Cc1sc2nc([C@@H](C)Nc3ccc(N4C[C@H](C)O[C@H](C)C4)c(F)c3)[nH]c(=O)c2c1C 58434217 SVDPRXPJSIPVGF-MBNYWOFBSA-N 430.549 4.527 0 40 IJAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NCCC1=CCCCC1)C(=O)OC2 62001734 DRFUJDSELNYWMW-LICLKQGHSA-N 441.568 4.958 0 40 IJAB biogenic CSc1cccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)c1 65113421 WVTJYXYIVYODAG-UHFFFAOYSA-N 430.533 4.561 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)C2CCCCC2)CC1 72345242 MLFQVODKVZKBFC-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)NCC(C)(C)c2cccc(Br)c2)C1 78939307 MDQNHNJCGXAWKP-WMLDXEAASA-N 439.394 4.536 0 40 IJAB COCc1c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)sc2cccc(F)c12 89420306 LVKWARMOCJXUQW-UHFFFAOYSA-N 441.553 4.759 0 40 IJAB COc1cc([C@H]2SCC(O)=Nc3ncn(-c4cccc(Br)c4)c32)ccc1O 95472839 APMBPFJXBGXEKS-GOSISDBHSA-N 446.326 4.773 0 40 IJAB CC(C)(C)CC(=O)N1CCC2(CC1)C[C@H](CC(=O)Nc1cccnc1)c1ccccc1O2 96079952 FRCNCLYETOFUFN-IBGZPJMESA-N 435.568 4.774 0 40 IJAB Cc1cc(C(=O)N2CCC(c3cc4c(ncn4C)c(NCC4CC4)n3)CC2)ccc1Cl 96155575 ZOLKTBWBSXDEPJ-UHFFFAOYSA-N 437.975 4.772 0 40 IJAB C[C@H]1CC[C@@H](Cc2nc(C(C)(C)S(=O)(=O)c3ccc(Br)cc3)no2)C1 97141559 MRFVEBXRLHTZPX-QWHCGFSZSA-N 427.364 4.520 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 102081776 IHDHCYNVIBOMEP-UVLGIPFXSA-N 435.351 4.522 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1CCS[C@@H](c2ccc3c(c2)OCO3)CC1 219193271 RPJVEEURKCBQEW-LJQANCHMSA-N 440.348 4.808 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C)c1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220701105 DLSFFIQPTIEBKU-SFHVURJKSA-N 429.369 4.794 0 40 IJAB COc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](C)C(=O)NC(C)(C)C)cc1 223091923 GTJVQMIDTRFWJV-IBGZPJMESA-N 440.584 4.529 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1cccc(Cl)c1 223636748 HDBBWYBYZSMARJ-UHFFFAOYSA-N 428.897 4.644 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 223715618 FTQKMMYZRUHYKR-QFIPXVFZSA-N 444.616 4.824 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1C 223827754 OIIUFZWSISJGJM-IBGZPJMESA-N 442.987 4.812 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223829594 NXYQPAGZIMAUGN-IBGZPJMESA-N 426.988 4.975 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223863832 FPYFKHLSAQOVGQ-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 223896898 PZNPLZHIDZVMLC-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB Cc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224195257 NWCGAYKPQQIUGI-FQEVSTJZSA-N 445.003 4.997 0 40 IJAB CCc1ccc(OCC(=O)NCCOc2ccc(C(C)(C)C)cc2)c(Br)c1 224248665 DLQFRDAUWSIMOG-UHFFFAOYSA-N 434.374 4.883 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc1 224263246 KPRFHQIJWLSWRP-UHFFFAOYSA-N 438.593 4.519 0 40 IJAB CN(c1ccc(Cl)c(C(=O)NCc2ccc(Cl)cc2)c1)S(=O)(=O)c1ccccc1 224331107 RYBSTDAYSIMTQX-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224671951 SRAINLYWCCVEMW-IBGZPJMESA-N 426.988 4.975 0 40 IJAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 225261951 GNNZXFRFIMSIAP-SANMLTNESA-N 444.575 4.622 0 40 IJAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 225262438 MAKHCUXFFMKAJV-SANMLTNESA-N 428.576 4.786 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225565243 PKPYNJOPNRIMGT-AREMUKBSSA-N 428.576 4.540 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 225568932 BGADOOVTASLYQS-RUZDIDTESA-N 448.994 4.967 0 40 IJAB Cn1cc(-c2cccc(C(=O)N3CCC[C@H](c4cccc(-c5ccccc5F)n4)C3)n2)cn1 257232824 GMOPVXOVXGNXQL-SFHVURJKSA-N 441.510 4.703 0 40 IJAB Clc1ccc(OCCc2cc([C@H]3CN(Cc4ccnc5ccccc45)CCO3)n[nH]2)cc1 257240778 HVELKJUZCVLQGN-RUZDIDTESA-N 448.954 4.806 0 40 IJAB O=C(COc1ccccc1Cl)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257286507 PLWACYWLXOLDQT-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)CCCc2cn[nH]c2)N1c1ccc(C(F)(F)F)cc1 257288089 PSTLZOGHAVVRSH-PMACEKPBSA-N 434.506 4.800 0 40 IJAB Cc1cc(C)cc(OCCNc2ncc(C(=O)O)c(COc3ccc4c(c3)CCCC4)n2)c1 257342713 ZPVLEVIAVHMOID-UHFFFAOYSA-N 447.535 4.740 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1 408973853 VVFKNAXEAKPKCB-UHFFFAOYSA-N 440.849 4.858 0 40 IJAB CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1 408998402 LRJQFIJKACYJJS-YADARESESA-N 436.577 4.994 0 40 IJAB CN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)N(C)C1=S 409045412 PMDLLOHWSIEYLG-SXGWCWSVSA-N 425.312 4.741 0 40 IJAB O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1cnn(-c2ccccc2)c1C(F)(F)F 507150662 QSIIFYRPAOOISW-UHFFFAOYSA-N 444.388 4.658 0 40 IJAB Cn1cc(CCC(=O)N2CCCCCCOc3ccccc3Oc3ncccc3C2)cn1 643576406 XDCTZWSGVWNEFD-UHFFFAOYSA-N 434.540 4.522 0 40 IJAB O=C(NCC/C=C/c1ccc(Br)cc1)NCc1ccc(-n2ccnc2)c(F)c1 1630099174 LAEYKVKYQYGLKF-HNQUOIGGSA-N 443.320 4.677 0 40 IJAB Cc1[nH]c2c(Br)cc(F)cc2c1CCNC(=S)NCCc1ccccc1 1410391 GORPOWAWYMYMDI-UHFFFAOYSA-N 434.378 4.627 0 40 IJAB Cc1cccc(-n2c(=O)c3c(n4c(S)nnc24)-c2ccccc2CC32CCCCC2)c1 2277597 JZLDYFUDNOLZAT-UHFFFAOYSA-N 428.561 4.902 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1cccc(C(F)(F)F)c1 2711663 GUKGFIAPXVTIKW-UHFFFAOYSA-N 434.892 4.653 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)NC1CCCCC1 2969948 CRQNTAPEPYUPOJ-UHFFFAOYSA-N 425.598 4.828 0 40 IJAB C[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 3348033 MWSJYAQKQNDCQP-AWEZNQCLSA-N 444.940 4.575 0 40 IJAB Cc1cc(-c2ccccc2)nc2oc3c(=O)n(-c4cccc(C(F)(F)F)c4)c(=O)[nH]c3c12 8382940 GYLUQYHYVXGGEF-UHFFFAOYSA-N 437.377 4.814 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 8613959 HOLLRSALFUPMKZ-UHFFFAOYSA-N 434.561 4.815 0 40 IJAB COc1cc(NC(=O)CNc2ccc(Br)c(C(F)(F)F)c2)cc(OC)c1 8723436 YEIIRKAMQPBUIG-UHFFFAOYSA-N 433.224 4.536 0 40 IJAB Cn1c(Cc2cccs2)nnc1SCC(=O)N(c1ccccc1)C1CCCCC1 8895862 RRURKXNMZLZFSI-UHFFFAOYSA-N 426.611 4.925 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1C 9174148 YQIZVTLCCLEDHS-UHFFFAOYSA-N 444.597 4.902 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2 9197941 FPQNFHPMKJNBHB-RBUKOAKNSA-N 427.961 4.509 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@H](O)c1ccccc1 9292416 AEHPWXWXVIHMOO-UGKGYDQZSA-N 431.875 4.725 0 40 IJAB Cc1c(CCC(=O)N(C)CCc2ccccn2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 9303466 DIPJRKONUKESDZ-UHFFFAOYSA-N 444.531 4.755 0 40 IJAB O=C(Nc1nc2c(s1)CCCC2)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)s1 9368780 ZFLWXEAJZNQLOC-UHFFFAOYSA-N 444.607 4.923 0 40 IJAB CC1CCN(Cc2ccc(NC(=O)COCc3cc(-c4ccc(F)cc4)on3)cc2)CC1 9436373 VJOUVWYZYRYXDD-UHFFFAOYSA-N 437.515 4.868 0 40 IJAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccc(Cl)cc1)[C@H]3c1ccccc1 9448721 QAQVYRBFSOKMMG-LJQANCHMSA-N 428.883 4.866 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1cccs1 9545501 IBQUZVPTZHIDRB-MRXNPFEDSA-N 430.599 4.599 0 40 IJAB C[C@H]1Oc2c(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cccc2[C@H]1C 9744503 PFSHLICEUJLCDA-LSDHHAIUSA-N 440.496 4.763 0 40 IJAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)c1 9829915 LCZZDTYTMAKBCM-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)N(Cc1ccc(F)cc1)C1CCCCC1 10037269 MGRIIMKBXGHCMR-UHFFFAOYSA-N 442.535 4.999 0 40 IJAB CCOC(=O)c1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1N1CCOCC1 10059852 VJAQJGAWYWUJMZ-XBXARRHUSA-N 449.334 4.659 0 40 IJAB O=C(COc1ccc(F)cc1)Nc1c(C(=O)c2ccc3c(c2)OCCO3)oc2ccccc12 10233246 IFNSCCJHCOYKPG-UHFFFAOYSA-N 447.418 4.592 0 40 IJAB CSc1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1 10326265 RBHGUZGUEXEHPI-MRXNPFEDSA-N 438.574 4.801 0 40 IJAB C[C@@H](OC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)C12CC3CC(CC(C3)C1)C2 11016732 PEVVZUMTRSKQQC-UVGZRSKFSA-N 438.568 4.648 0 40 IJAB CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1Nc1ccc(N2CCCCC2)cc1 12082534 QBKANDVDTQCADQ-UHFFFAOYSA-N 433.508 4.932 0 40 IJAB COc1cc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(Cl)cc2)cc(OC)c1OC 12344058 ZOLPZIAQZNXQLX-OAQYLSRUSA-N 441.915 4.804 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12577195 QQJHPUJDEMYBQR-MRXNPFEDSA-N 434.721 4.721 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1 12872236 FTIIXYKVVPNKGA-OAQYLSRUSA-N 436.581 4.535 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1-c1nccs1 13027005 FKIXVEZQNFEVLH-UHFFFAOYSA-N 433.533 4.950 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(F)c(F)c1)CC2 13041303 AFFUYHSXFZOPLE-HSZRJFAPSA-N 444.503 4.630 0 40 IJAB Cc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 13497800 DXMYUTOFBBDKCE-DEOSSOPVSA-N 433.577 4.827 0 40 IJAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)s1 13842686 JLNIAZAACCBQAT-JOCHJYFZSA-N 429.900 4.856 0 40 IJAB CCc1ccc(-c2nc(C)c(C(=O)N(CC)CC(=O)NCc3cccs3)s2)cc1 14184215 UIYKWERRVZBOES-UHFFFAOYSA-N 427.595 4.521 0 40 IJAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 15982827 MSIQYRDMUYUYIV-DEOSSOPVSA-N 446.572 4.513 0 40 IJAB C[C@H](OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)Nc1cc(F)ccc1F 16053455 HXVXLHVXWDMZHW-AWEZNQCLSA-N 429.394 4.867 0 40 IJAB Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc(-c3cccs3)cs2)n1 17012006 FRKKKYYYBISQCC-UHFFFAOYSA-N 433.518 4.668 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1 19134189 UAGSBIUHHXJJFZ-UHFFFAOYSA-N 447.457 4.684 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cc(C(C)(C)C)nn4C)C3)noc2n1 19568775 TXKMEECZIHWQAL-ZDUSSCGKSA-N 449.477 4.601 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 19823182 HZIBTWOOEWQQEW-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 19911728 GYTTVMYYMSKSNN-XDHOZWIPSA-N 448.375 4.809 0 40 IJAB CCOc1ccc2nc(Nc3nc(C)c(Cc4cccc(Cl)c4)c(=O)[nH]3)nc(C)c2c1 20797973 ZQYFVJBIXUTINE-UHFFFAOYSA-N 435.915 4.716 0 40 IJAB Cc1ccc(C2=NN(C(=O)COC(=O)C3(c4ccccc4)CC3)[C@@H](c3ccco3)C2)cc1 21171915 FBINHXPUBREVPA-JOCHJYFZSA-N 428.488 4.541 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1csc(-c2ccsc2)n1 24274228 GZQKVWDVVNNDMU-UHFFFAOYSA-N 439.484 4.979 0 40 IJAB Cc1ccc(C(C)C)cc1OCC(=O)Nn1cnc2scc(-c3cccs3)c2c1=O 24982355 ARZQAYSTWFTYOV-UHFFFAOYSA-N 439.562 4.767 0 40 IJAB Cc1cc(O[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(SC(C)C)n1 27986133 BXYBXBNDPCSIQP-OAHLLOKOSA-N 434.776 4.791 0 40 IJAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(-c2ccccc2F)s1 31300325 CBZAJVGUSWCIIU-WYMLVPIESA-N 433.508 4.853 0 40 IJAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c1 32127511 GAFNQGHALSDXAS-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB O=C1CCCN1c1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)cc1 32848089 XOKPOXBYOZKYKS-VWLOTQADSA-N 446.528 4.628 0 40 IJAB Cc1ccc(-c2csc(SCc3noc(CCC(=O)Nc4cc(C)on4)n3)n2)cc1 33270885 GWISCVJXIYTMSJ-UHFFFAOYSA-N 441.538 4.662 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(F)c1)C(c1ccc(C)cc1)=N2 35372764 OECAKVCDBGGCQU-UHFFFAOYSA-N 438.572 4.519 0 40 IJAB Cc1nc(N2CCCC2)ncc1-c1cc(=O)[nH]c(Nc2ccc(Oc3ccccc3)cc2)n1 36235574 UXVVYQCVXWKLEY-UHFFFAOYSA-N 440.507 4.671 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(CCCn1ccnc1)C3 38776370 FACUJSWHBFADSN-UHFFFAOYSA-N 449.938 4.784 0 40 IJAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)cc2)cc1 48990987 HDQQILDZNXZKKG-UHFFFAOYSA-N 430.551 4.533 0 40 IJAB CCOC(=O)[C@@H](c1ccccc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 58157196 RNYCPGBXDYZFTD-AREMUKBSSA-N 429.560 4.939 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 59025334 GQBUKRWPTKWVAL-UHFFFAOYSA-N 435.977 4.901 0 40 IJAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 61992838 NRPJJWPRMONTBJ-XFLMGFCPSA-N 429.004 4.776 0 40 IJAB biogenic Cc1cc2nc(SCC(=O)Nc3cc(F)ccc3Cl)n(CCC(C)C)c(=O)c2[nH]1 67238231 CLZYXDNQOIEALK-UHFFFAOYSA-N 436.940 4.602 0 40 IJAB O=C(c1cnc2ccc(F)cc2c1N1CC=C(c2ccccc2)CC1)N1CCSCC1 72328409 QCEDJMMIXUAOGQ-UHFFFAOYSA-N 433.552 4.857 0 40 IJAB Cc1cc(N2CC[C@@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C2)nc(-c2ccccc2)n1 72352665 CVUDPCVRVBUOOW-HXUWFJFHSA-N 437.547 4.696 0 40 IJAB O=C(CN1CCC[C@@H]1c1ccc(Nc2ccc(F)cn2)cn1)Nc1ccc2ncccc2c1 72353208 MDIKHTJAIUYXAV-HSZRJFAPSA-N 442.498 4.683 0 40 IJAB O=C(c1ccccn1)N1Cc2ccccc2O[C@]2(CCCN(Cc3ccccc3)CC2)C1 72394484 HCXWRINYABEUAQ-MHZLTWQESA-N 427.548 4.541 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(-n3cncn3)cc2)[C@H]2CCCC[C@H]2C)cc1OC 95459182 ZJQAMIFXIWDTCQ-GCJKJVERSA-N 434.540 4.506 0 40 IJAB Cc1cc(S(=O)(=O)N(CCc2cccs2)C2CCOCC2)c(Cl)cc1Cl 206677533 ZGFVMDJOQGNEDK-UHFFFAOYSA-N 434.410 4.776 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 216319715 YSQOHIMVQKQMQL-SFHVURJKSA-N 442.968 4.721 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220683940 RLLVDPDXLSVCPR-MRXNPFEDSA-N 445.368 4.575 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 222483136 NKWKLLLPTGEYKH-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 222558046 YEEKEGVCXZADKL-HTAPYJJXSA-N 430.976 4.613 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 223842650 NKRYGUAKTPUHAA-HXUWFJFHSA-N 430.614 4.907 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 224556346 PQQMUIITTNMJPP-NRFANRHFSA-N 449.016 4.525 0 40 IJAB CCCC[C@H](CC)CNC(=O)C1=C(c2ccccc2)c2ccccc2N(CC)S1(=O)=O 224569634 HABCIEPKXNURNL-IBGZPJMESA-N 440.609 4.948 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224642593 TYYCNMSMPHEYDY-SFHVURJKSA-N 445.003 4.958 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 225024362 XRIPMBNFXAZRAI-VWLOTQADSA-N 436.596 4.939 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)s1 225605074 FJINLIAAOZMQOZ-NHCUHLMSSA-N 440.569 4.592 0 40 IJAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225682695 SLGMGJHYYATXJE-SFHVURJKSA-N 433.017 4.558 0 40 IJAB NC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1 226334978 HADFZYNFTOQPJV-PKNBQFBNSA-N 429.257 4.522 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC2(CC1)CO[C@H](Cc1cccc(F)c1)C2 257241046 HWJUBVJRFCKZKK-XMMPIXPASA-N 436.571 4.676 0 40 IJAB Cc1cc2ccccc2n1CCC(=O)N1CCC[C@@H](c2cccc(Nc3cnccn3)n2)C1 257253483 JZCCEWOHJKGGHH-OAQYLSRUSA-N 440.551 4.675 0 40 IJAB CCc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3ccc(Cl)cc3)O2)c1 257285417 PGZYYOINDNJZNN-ZDXQCDESSA-N 445.943 4.853 0 40 IJAB COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc(OC)c1OC 408631751 BNUCGNJMHSJUDW-YBEGLDIGSA-N 448.884 4.634 0 40 IJAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 408654258 KHVLMGCMHPNVQJ-LVNJIZSUSA-N 445.437 4.732 0 40 IJAB COc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Br)cc3)n2)cc1 408695860 UDEJPWXGXKEMGO-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408914732 XICVPUPANHVRCC-LZWSPWQCSA-N 430.888 4.932 0 40 IJAB CCCOc1c(I)cc(CNc2ccc(OC)cc2)cc1OC 409119617 SIAQKCAZRGSWPL-UHFFFAOYSA-N 427.282 4.709 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409391303 MRWDWFSOAADARS-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB O=C(Nc1cccc(N2CCCCC2=O)c1)[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 506185954 CDKFSWCZLRJDKE-QGZVFWFLSA-N 446.334 4.502 0 40 IJAB COCc1nc(-c2cccc(NC(=O)C[C@@H](c3ccc(Cl)cc3)n3cccc3)c2)n[nH]1 524735234 JLBONWKLKIOCQV-FQEVSTJZSA-N 435.915 4.691 0 40 IJAB CNC(=O)c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1C 585266309 KVEGLBTUIRIFHY-HSZRJFAPSA-N 434.971 4.925 0 40 IJAB COc1cccc(-c2ccc(C(=O)N[C@@H]3CCN(c4ccc(C(F)(F)F)cn4)C3)cc2)c1 585305368 YICWPPSCFSIJSL-HXUWFJFHSA-N 441.453 4.785 0 40 IJAB Cc1nnc([C@H]2Cc3ccccc3CN2C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)o1 606222894 UGXPSQFWKXMZLZ-JOCHJYFZSA-N 442.523 4.521 0 40 IJAB Cc1cccc(NC(=O)[C@H](CCCCCCCCCN)NC(=O)C2CCC(C)CC2)n1 1505840667 NGJGFOCQJSCYCX-VTLFHKLASA-N 430.637 4.719 0 40 IJAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 676494 PPCDXGZWKWARAL-UHFFFAOYSA-N 442.924 4.930 0 40 IJAB O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1)OC1CCCCC1 886574 SRHAHRLCEPIHRR-UHFFFAOYSA-N 437.521 4.957 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccco1 905373 HDNAORUUJMJLPO-UHFFFAOYSA-N 440.912 4.920 0 40 IJAB O=C(Nc1cc2c(cc1C(=O)c1cccc(Br)c1)OCCO2)c1cccs1 1433015 LNJUOMFFORLDIR-UHFFFAOYSA-N 444.306 4.765 0 40 IJAB COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)c2cc1OC 2326665 QJSSVXHQDQGEIJ-UHFFFAOYSA-N 444.510 4.780 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1 2347711 NMEWMHYREHYMMZ-UHFFFAOYSA-N 448.548 4.792 0 40 IJAB Cc1cc(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(C)n1C[C@H]1CCCO1 2618218 LTOJKOHILZLEAS-OAQYLSRUSA-N 427.516 4.661 0 40 IJAB O=C(Nc1ccc(Br)cc1)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 2725323 HNWMAPMCEODMMJ-HNNXBMFYSA-N 437.599 4.912 0 40 IJAB CSc1nn(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3)cc2)c(=S)s1 3301602 GYKCMLDXKIQIFB-ZDUSSCGKSA-N 445.591 4.878 0 40 IJAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(SC)cc4)c(=O)n3n2)cc1 3650955 BPNZMOFQNWMFML-HKWRFOASSA-N 437.590 4.657 0 40 IJAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c23)cc1 4291035 CNDVPAKJDBDXLL-UHFFFAOYSA-N 433.533 4.896 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1ccc(OCc2ccccc2)cc1 8745155 PHAJIDGRESEKKO-MRXNPFEDSA-N 432.505 4.830 0 40 IJAB O=C(Nc1ccccc1N1CCOCC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 8826254 FLBGAANNJWSYFD-UHFFFAOYSA-N 438.531 4.687 0 40 IJAB CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 8845424 KJMSWSSEZZKBIC-VWLOTQADSA-N 440.503 4.712 0 40 IJAB COC(=O)c1c(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)sc2c1CCCC2 9063418 PFBOBRZLQVNEMP-UHFFFAOYSA-N 447.000 4.918 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 9174281 PFVJHWRYEJNNLD-UHFFFAOYSA-N 444.597 4.902 0 40 IJAB COc1cc(C=O)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1Cl 9232095 OSDAAOOVJRXPHI-UHFFFAOYSA-N 433.085 4.595 0 40 IJAB Cc1c(C)n(Cc2ccccn2)c2ncn3nc(-c4ccccc4Br)nc3c12 9420008 HCRUCNMZNREFOV-UHFFFAOYSA-N 433.313 4.569 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)c1ccc(-n2ccnc2)cc1 9466652 YVKMFQUJDCRRBV-GFCCVEGCSA-N 429.851 4.584 0 40 IJAB O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NCC12CC3CC(CC(C3)C1)C2 9493728 TUSQEOXLABIYAO-UHFFFAOYSA-N 449.523 4.763 0 40 IJAB CSc1nc(NC[C@@H](C)O)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9499209 DARMNZTUMUUUMO-GFCCVEGCSA-N 446.642 4.804 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CSc1ccc2ccccc2c1 9582849 OSSZWMAFSXVKDY-UHFFFAOYSA-N 445.544 4.916 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1 9619738 YMJAHWZRTWNZIH-INIZCTEOSA-N 435.578 4.580 0 40 IJAB CCOC(=O)COc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 9731271 ZXLCPQOMZIDKGQ-CYFREDJKSA-N 434.517 4.932 0 40 IJAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 9908440 ARNFVRHLYFOSGY-UHFFFAOYSA-N 449.557 4.891 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2ccc(O)cc2)NC(=S)N1c1cc(C)ccc1C 10360406 HQHUOGCMJMYMIM-JOCHJYFZSA-N 448.548 4.654 0 40 IJAB CN(C)c1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)CC2CCCC2)n1 12089213 DAYDQNVGPPWUCN-UHFFFAOYSA-N 429.568 4.714 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241767 NFIRPTNLBWTSGM-LEWJYISDSA-N 434.515 4.665 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2[C@H]1c1ccc(C(C)C)cc1 12551003 HPUAUIURIPMVEX-QFIPXVFZSA-N 432.524 4.547 0 40 IJAB Cc1ccc([C@H](NCC(=O)NC2CCN(Cc3ccccc3)CC2)c2cccs2)cc1 12766997 GADGSAWEAJMXJS-SANMLTNESA-N 433.621 4.516 0 40 IJAB C[C@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 12875445 HFZZLODLOFFUOT-IBVKSMDESA-N 447.966 4.795 0 40 IJAB biogenic O=C(CCSc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 13056367 JNGRQTUAGTUUHN-UHFFFAOYSA-N 429.895 4.585 0 40 IJAB COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cc(C)ccc1C)CC[C@H](C)C3 13115866 XSXPCAHBBMDPIO-DZGCQCFKSA-N 442.606 4.842 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCc4sccc4[C@@H]3C)[C@@H](c3ccco3)C2)cc1 13120918 XINSPSHBJVEYQQ-HRAATJIYSA-N 435.549 4.647 0 40 IJAB CCc1cccc2c(-c3nc(CC(=O)N4CCOCC4)sc3-c3ccccc3)c[nH]c12 13126111 VMRQBNXKVMBRJU-UHFFFAOYSA-N 431.561 4.922 0 40 IJAB CC(C)c1ccc(CN(C)[C@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)cc1 13139199 DOAOTUSMQUGLHO-UIOOFZCWSA-N 434.605 4.886 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc2cc(Br)ccc2c1 14095315 PMPHYZXNNDBNSQ-UHFFFAOYSA-N 443.297 4.587 0 40 IJAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N[C@H]1CCSc2ccccc21 14250477 BXMRYYRVXKCKEN-SUMWQHHRSA-N 438.496 4.862 0 40 IJAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)OC(C)(C)C 14675375 AMVJAETZERTDLJ-MDZDMXLPSA-N 439.339 4.753 0 40 IJAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)c1ccc(S(=O)(=O)C(F)F)cc1 14710964 DRBTZZWLKJXCED-UHFFFAOYSA-N 433.461 4.540 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)c1ccncc1)Nc1ccc(Cl)c(C(F)(F)F)c1 15998064 KTSUOGFFHSZELY-UHFFFAOYSA-N 437.805 4.628 0 40 IJAB Cc1ccc(N2C(=N)S/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1C 16157453 LMXZHBHMODHAJK-FHRZLPSCSA-N 431.311 4.850 0 40 IJAB Cc1ccc(C)c(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)c1 16975525 NVUVDKTYLBNSRQ-UHFFFAOYSA-N 432.545 4.849 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CN3CCN(c4cccc(Cl)c4)CC3)n2)cc1 17095229 GINIYQJGRYSXJA-UHFFFAOYSA-N 426.973 4.533 0 40 IJAB Cc1cc(C)c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)c(C)c1 18066259 MWQRUOLFFTVKCY-NHTMILBNSA-N 430.479 4.802 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)CCC2CCCC2)CC1 19700097 MVTAAMNGGKKFFP-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB COc1ccccc1-c1ccc(CN2CCCC[C@@H]2c2ncc(C(=O)N(C)C)c(C)n2)cc1 19765571 JHPWYDWEEIGAQN-XMMPIXPASA-N 444.579 4.890 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2cccc(C)c2)cc1 20012655 MPRMXPKAGYIRPO-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(I)c1 21595498 MAXFVZUJFWIXCU-UHFFFAOYSA-N 446.244 4.697 0 40 IJAB CN(Cc1ccccc1OC(F)(F)F)C(=O)[C@H](NC(=O)c1cccs1)c1ccccc1 24777091 CEQPLZKMHDZRGI-LJQANCHMSA-N 448.466 4.776 0 40 IJAB C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)NCc1ccccc1CN1CCOCC1 32795081 CXLJLUOHFBVHHQ-MRXNPFEDSA-N 436.383 4.728 0 40 IJAB COc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1OCc1cccnc1 32832206 VHCXPHPBBOJVRS-UHFFFAOYSA-N 427.298 4.613 0 40 IJAB CN(C)c1ccc(C=NNc2nc3sc4c(c3c(=O)n2C2CCCCC2)CCC4)cc1 33618533 QLKWXINIEMDSJO-UHFFFAOYSA-N 435.597 4.964 0 40 IJAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nccs1 33782874 CUNANXIFJGWEHP-UHFFFAOYSA-N 439.566 4.526 0 40 IJAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1O 37866340 GKNCBQAUZHEXLO-QHCPKHFHSA-N 442.471 4.577 0 40 IJAB O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)Nc2ccccc2N2CCCC2)CC1 40150572 WXOWQXRUDFYHDL-UHFFFAOYSA-N 442.947 4.528 0 40 IJAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccc(C)cc1 44905054 DYZIEHNPJNTQFV-QFIPXVFZSA-N 449.016 4.950 0 40 IJAB CCCCn1c(=O)c(=O)n(Cc2csc(C34CC5CC(CC(C5)C3)C4)n2)c2ccccc21 55104347 QHALMTLEXDOXOD-UHFFFAOYSA-N 449.620 4.936 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1cc(F)cc(F)c1 57425526 RGEBRZCZFYRBBS-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB Cc1ccc(CN2C(=O)Cc3c(C)nc(C4CCN(CCc5ccccc5)CC4)nc32)cc1 72371944 HDBJWEAKAOCBSY-UHFFFAOYSA-N 440.591 4.605 0 40 IJAB Cc1cccc(Nc2cccc([C@H]3CCCN3C(=O)Cc3ccc4nc(N)sc4c3)n2)n1 72375558 LDQMVUQEGUICAW-LJQANCHMSA-N 444.564 4.627 0 40 IJAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)CCc2ccc(F)cc2)c1 72377265 VSDAIDFOGBIRDO-QFIPXVFZSA-N 434.515 4.560 0 40 IJAB O=C(Nc1ccc2[nH]ccc2c1)[C@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2 72401471 SOGYFCVOEIRUBO-GBXCKJPGSA-N 443.547 4.838 0 40 IJAB CC[C@@H](C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)C(C)C)cc1 89942354 SXPBUKCPHNBJMU-MZNJEOGPSA-N 430.614 4.837 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)cc1C 219109580 AJHNGJFYCPVDOE-NHCUHLMSSA-N 437.005 4.769 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 220005455 FPUHTRLVXQWYAV-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB CSc1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220253161 RAUDBXZKZQHTOJ-LLVKDONJSA-N 433.382 4.509 0 40 IJAB CSc1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220434478 CWFHYAOMBYJRHP-LLVKDONJSA-N 433.382 4.509 0 40 IJAB COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1C(C)C 222678393 OYRHFXBNEZBNOE-UHFFFAOYSA-N 449.960 4.651 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222949103 HFAMGVFIDXORKF-NRFANRHFSA-N 426.626 4.870 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224092995 NSURZTRZPFYWSU-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 224296566 RUEDFILWMGDBJF-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224406726 IIZRQCPXEMJRBM-QFIPXVFZSA-N 430.951 4.888 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 224562343 KHBWASQAXKJRSF-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225232024 JREBJNPVJDMPDD-MSOLQXFVSA-N 448.966 4.970 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc(C)c1 225377656 GCRXXYCIOKZNOS-RUZDIDTESA-N 436.596 4.673 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 225414577 QJVSCDBPBSCKHH-XMMPIXPASA-N 440.584 4.531 0 40 IJAB O=c1oc2ccccc2cc1-c1ccc(I)cc1Br 226358503 PMORIKXQUNQMQQ-UHFFFAOYSA-N 427.035 4.827 0 40 IJAB Cc1nc2ccc(C(=O)NC[C@H]3CC[C@H](c4nnc(-c5ccccn5)o4)CC3)cc2s1 257248174 JCLUYDAHOAICJV-WKILWMFISA-N 433.537 4.754 0 40 IJAB O=C(COc1ccccc1Cl)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257286506 PLWACYWLXOLDQT-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1NC(=O)c1ccccc1F 408556748 JPONBQXPFKPITM-UHFFFAOYSA-N 442.512 4.894 0 40 IJAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 408605717 YOVVESYBEKGQDZ-WOJGMQOQSA-N 430.913 4.804 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cc(Cl)ccc2C)cc1 409028461 MXMAKXWMQBNNAO-UHFFFAOYSA-N 449.016 4.991 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409199930 FTUFJCGMMWVKCK-DEDYPNTBSA-N 443.496 4.784 0 40 IJAB CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 409239942 OTCXCVCIVNHGDT-UHFFFAOYSA-N 432.973 4.836 0 40 IJAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C1=O 409243325 XPFXPEZMPKVNCC-KGENOOAVSA-N 427.522 4.655 0 40 IJAB O=C(O)C[C@@H](Cc1ccc(F)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 504374498 RPIFXOAZJWNAFZ-QGZVFWFLSA-N 437.442 4.889 0 40 IJAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC(C)(C)C)Cc3ccccc31)N2CC1CC1 643577488 MRYKYXKNKSDNKG-RPWUZVMVSA-N 439.644 4.841 0 40 IJAB C[C@H](NC(=O)Cc1ccc2c(c1)CCCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1517343348 YSKWTTIAXYIZCS-KRWDZBQOSA-N 432.495 4.823 0 40 IJAB CCc1ccc(OCc2cccc(C(=O)Nn3c(C)nc4sc(C)c(C)c4c3=O)c2)cc1 652700 AYIXRQJDEGVWBS-UHFFFAOYSA-N 447.560 4.909 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(OC)cc1 796441 FJOCTEMMVWVKKD-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Cl)cc2Cl)cc1 845578 VNPYXYHIPLNFOV-SFHVURJKSA-N 436.364 4.824 0 40 IJAB FC(F)(F)c1cccc(-c2nc(-c3ccccn3)ncc2-c2nnnn2-c2ccccc2)c1 1033461 FCLRHYPNZMTNNN-UHFFFAOYSA-N 445.408 4.867 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl 1104203 TYADHZMJZBECHP-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)n2)o1 1364677 NYFSZNBZZSNOFW-INIZCTEOSA-N 429.542 4.504 0 40 IJAB COc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 1410979 JYLWTHXCFFGPAV-UHFFFAOYSA-N 446.528 4.682 0 40 IJAB Cc1c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2106391 XBUMOFKGXUPCKO-NRFANRHFSA-N 447.487 4.673 0 40 IJAB biogenic COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2Br)sc2c1CCCC2 2192373 RVXNLBJHXVOUFO-LLVKDONJSA-N 438.343 4.582 0 40 IJAB Nc1cccc2c1C(=O)N(C(=O)c1cc(-c3ccc(Cl)cc3)nc3ccccc13)C2=O 3324239 KFUGGVIYKWLXNJ-UHFFFAOYSA-N 427.847 4.574 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2cc(Cl)ccc2Cl)cc1 3368708 ALYZTLPHXCMXSZ-LBPRGKRZSA-N 447.409 4.799 0 40 IJAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1Cc1ccccc1)N(C)C 3553123 GJLSVQLJIWOHNJ-OAQYLSRUSA-N 437.613 4.687 0 40 IJAB COc1ccc(-n2c(COc3cccc4ccccc34)nnc2S[C@@H](C)C(=O)O)cc1 6177225 HAYWXRVSUJCEJL-HNNXBMFYSA-N 435.505 4.573 0 40 IJAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccc(F)cc1 8614951 LGEDLXVPITWIJC-UHFFFAOYSA-N 427.863 4.848 0 40 IJAB aggregator COc1ccc(-c2nc(COC(=O)C(O)(c3ccccc3)c3ccccc3)cs2)cc1 9181174 VDBRBARNTHNOEL-UHFFFAOYSA-N 431.513 4.798 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 9227483 HBXVFEOFJRNJEC-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2 9239591 DTMMJUMCBYNLAO-YADHBBJMSA-N 435.597 4.808 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9455033 FJDQIEOFSUJBGY-CQSZACIVSA-N 441.380 4.577 0 40 IJAB O=C(NC1CC1)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1 9713742 ALRHSWKJSPVMIW-UHFFFAOYSA-N 440.478 4.823 0 40 IJAB O=C(NC1CCCCC1)c1ccc(C(=O)NC2CCCCC2)c(NC(=O)c2ccco2)c1 9972169 RATPNQNBJKOVRC-UHFFFAOYSA-N 437.540 4.657 0 40 IJAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccccc1Cc1ccccc1 11557981 RWNADRRMYFZPDR-UHFFFAOYSA-N 439.441 4.532 0 40 IJAB Cc1ccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914962 BYIKGMQFCGOVGO-HXUWFJFHSA-N 443.952 4.738 0 40 IJAB COc1cccc2sc(N(CCN(C)C)C(=O)CSc3ccc(Cl)cc3)nc12 12342179 LJYMFNJDSBJCBI-UHFFFAOYSA-N 436.002 4.645 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCC(C(=O)c4ccc(O)cc4)CC3)cc12 12798451 WRDZFYBTIGDNHH-UHFFFAOYSA-N 445.544 4.836 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccc2ncccc12 12850035 BIBJAKRPBDJURI-UHFFFAOYSA-N 435.480 4.735 0 40 IJAB COC(=O)c1ccccc1NC(=S)N(CCc1nc2ccccc2[nH]1)Cc1ccccc1 12879720 ZRHQHESUUWYQPL-UHFFFAOYSA-N 444.560 4.791 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc2[nH]c(C)c(C)c2c1 12940268 DBDHVDGPBKCDNP-UHFFFAOYSA-N 431.492 4.667 0 40 IJAB O=c1n(Cc2ccccc2Cl)c2sc3c(c2c2nc(-c4ccco4)nn12)CCCC3 13692845 BRZOLAFUWDSIMX-UHFFFAOYSA-N 436.924 4.946 0 40 IJAB Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2 13696257 OBCUDVVRMWZUPY-UHFFFAOYSA-N 432.954 4.714 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C)c(C)c1 14154405 FUKMXWCPJFZSQM-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB CC(C)(Br)C(=O)NCCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 15423057 IABZUAQGAFTWCH-UHFFFAOYSA-N 447.417 4.773 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)cc1 16755805 BNAPEJMBTALZET-UHFFFAOYSA-N 449.502 4.706 0 40 IJAB Cc1ccnn1[C@@H](C)C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19238253 CVSBLEVHIOEDJY-LSDHHAIUSA-N 449.502 4.696 0 40 IJAB C[C@@H](C(=O)NCCn1ncc(-c2ccc(Cl)cc2)c1-c1nccn1C)c1ccccc1 19459414 BETMOXVGGKHIIK-QGZVFWFLSA-N 433.943 4.524 0 40 IJAB CCOc1ccc(CC(=O)N2CCCC[C@H]2c2nc(C)ncc2-c2onc(C)c2C)cc1 19532965 OKEVPWMCPHCTIB-QFIPXVFZSA-N 434.540 4.752 0 40 IJAB Cc1ncsc1C(=O)N1CCO[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19692325 CACLBGYTYFTGSB-IBGZPJMESA-N 447.482 4.670 0 40 IJAB CCN(C(=O)c1cnn(C)c1)[C@H]1CCO[C@@H](c2ccccc2-c2cc(F)cc(F)c2)C1 19711900 AWXVXZDYIUMPSC-NZQKXSOJSA-N 425.479 4.748 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccccc3F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448516 AITGHQVTGNRHAF-AWEZNQCLSA-N 444.915 4.871 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccc(OCc3ccccc3F)cc1)CC(O)=N2 20718207 WLHLXMSTCJKIRT-IBGZPJMESA-N 429.455 4.812 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(CC)cc1 20802711 RAGXVRMIVMHYPV-XZOQPEGZSA-N 433.552 4.760 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OCC)cc1 20802733 GHJGQCZFUMGEOB-XZOQPEGZSA-N 449.551 4.596 0 40 IJAB CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)c3ccco3)cccc2c1Cl 21595559 MUROXUCXRMJNRD-UHFFFAOYSA-N 435.958 4.803 0 40 IJAB C[C@H](NC(=O)C1CCCCC1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23181467 KTDAXBSSWSYASF-MBSDFSHPSA-N 429.605 4.836 0 40 IJAB COCCN(Cc1cccs1)C(=O)/C=C/c1cc(C)n(-c2ccnn2C(C)C)c1C 24761995 FYLXTDBNGQOYGY-CMDGGOBGSA-N 426.586 4.621 0 40 IJAB COC(=O)c1occc1CSc1nnc(COc2ccccc2F)n1-c1ccccc1 24969690 INKVWVLUAPGSCC-UHFFFAOYSA-N 439.468 4.657 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@H]1CCCc2ccccc21 27936557 AMCAPUZDMORIIU-FZMZJTMJSA-N 430.268 4.728 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)NC3CCCC3)n2-c2cccc(C)c2)cc1 28047471 LYQRLOZXIOJXOM-UHFFFAOYSA-N 436.581 4.614 0 40 IJAB CCOc1ccc(-c2nsc(NC(=O)c3ccccc3Br)n2)cc1OC 28286749 ROTBPALAIIAXHE-UHFFFAOYSA-N 434.315 4.627 0 40 IJAB COc1ccc(CC(=O)Nc2cccc(-c3noc(Cc4ccc(OC)cc4)n3)c2)cc1 32647479 XXYJQFWOSLPZIT-UHFFFAOYSA-N 429.476 4.526 0 40 IJAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H](c1ccccc1)c1cc2ccccc2o1 32845892 OIUNSRCCBPRCML-AREMUKBSSA-N 437.499 4.898 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(C)c1 38753971 JLAHAANIJCAJMA-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)COc2ccc3ccccc3c2Br)c1 39225342 UHGOBOBMPVDHCB-UHFFFAOYSA-N 428.282 4.715 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc2nc(C)ccc12 57313951 SFCWFWYYPDVMTC-UHFFFAOYSA-N 444.354 4.750 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccsc3c2=O)c(C)c1 57488524 RGPXMIRIZGFYAY-HOTGVXAUSA-N 441.622 4.661 0 40 IJAB COc1cccc(CN2CCC[C@@](Cc3cc(-c4ccc(C)cc4)no3)(C(=O)N(C)C)C2)c1 57775179 HLGCQVMCXVNPCQ-MHZLTWQESA-N 447.579 4.572 0 40 IJAB COc1ccccc1CCC(=O)Nc1cc(C(F)(F)F)ccc1I 58014374 RKQBEIKOYVAMAP-UHFFFAOYSA-N 449.210 4.890 0 40 IJAB O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)N2CCC[C@H](N3CCCC3)C2)c1 58210504 DAQFXYLOWNCIPY-IBGZPJMESA-N 426.948 4.684 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@H](c3ccc(Nc4ncccn4)cn3)C2)ccc1F 72353464 LNSUNGMPRWCOJB-FQEVSTJZSA-N 433.531 4.792 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1ccccc1 72370472 YWSIIPLIBLIDSZ-LJQANCHMSA-N 436.577 4.515 0 40 IJAB Cc1cc(Nc2nccs2)cc([C@@H]2CCCN2C(=O)CCN(C)c2ccccc2F)n1 72372748 VGUVYJLUWPDANM-NRFANRHFSA-N 439.560 4.919 0 40 IJAB CCSc1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 219633128 JGCOBFJPTRYJNB-UHFFFAOYSA-N 426.991 4.637 0 40 IJAB COc1ccc(CNC(=O)c2cc(Cl)ccc2OCc2ccccc2)c(OC)c1OC 219767809 HUUDJAHDERZZCX-UHFFFAOYSA-N 441.911 4.875 0 40 IJAB CCOc1ccc(N(CCCC(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1 222623148 BNNOTLJTUZXJRX-QHCPKHFHSA-N 446.613 4.535 0 40 IJAB COc1ccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)cc1Cl 224292940 PZTYJQHBRRNQDK-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cc1 224488895 ROQLKSBJVQGTPD-UHFFFAOYSA-N 440.540 4.704 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)C 224642699 QGEDCTZEBMHPLX-SFHVURJKSA-N 430.976 4.784 0 40 IJAB COc1ccc(-c2cnc(CCC(=O)Nc3ccc(Br)cc3F)o2)c(OC)c1 224868330 MQIAWFWXRSWPQM-UHFFFAOYSA-N 449.276 4.832 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 225197484 DNCNOTJZWOIYKF-OALUTQOASA-N 430.976 4.668 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1C 225441252 BZNMPBIHHSOLNT-ORQKMDSUSA-N 432.520 4.559 0 40 IJAB COc1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1OC 225533579 ZJYJXFRHZNNMHD-UHFFFAOYSA-N 426.513 4.909 0 40 IJAB Cc1cc(NC(=S)NCCCSCc2ccc(F)cc2)ccc1N1CCCC1=O 225616362 PAQGFOXMIYUILZ-UHFFFAOYSA-N 431.602 4.871 0 40 IJAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(Cc2ccccc2)C1 225902190 BMVHSNLKXVZXQP-HXUWFJFHSA-N 436.987 4.719 0 40 IJAB CCOc1ncccc1C(=O)N1CCC[C@@H](c2cc(-c3cccc(OC)c3)cc(C)n2)C1 257235857 GZVNDRIKPWRMRC-HXUWFJFHSA-N 431.536 4.879 0 40 IJAB Cc1nc(Nc2cccc(C3CCN(C(=O)CCc4c(C)n[nH]c4C)CC3)n2)sc1C 257279400 OGJPFMZQXOPNOU-UHFFFAOYSA-N 438.601 4.577 0 40 IJAB COc1cccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4cc(C5CC5)nn4C)C3)c2)c1 257295248 QXOSPYMISDQMQO-HXUWFJFHSA-N 430.552 4.696 0 40 IJAB COc1ccc(-c2cccc([C@H]3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)n2)cc1 257297612 RICJMDSDMSOOQK-AREMUKBSSA-N 441.531 4.771 0 40 IJAB CCOc1ccccc1N(CCCC(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O 260511570 QQABJYSFHNMEJM-OAQYLSRUSA-N 446.613 4.535 0 40 IJAB C[C@@H](C(=O)Nc1cccc2ccccc12)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408559934 XFCMOZANIBVWFF-ZDUSSCGKSA-N 437.348 4.940 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(C)cc4)CC3=O)cc2)cc1 408649155 KOVWWFFGPCGKBR-OAQYLSRUSA-N 443.499 4.875 0 40 IJAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1 408663310 HMUOTUFGHDLIEI-UHFFFAOYSA-N 440.540 4.501 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(OC)cc2OC)cc1 408674731 BREZMVMAYXKWJT-UHFFFAOYSA-N 444.487 4.844 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccccc2Cl)c2ccccc2)cc1 408982498 YCWWKBCJVMFCOW-NRFANRHFSA-N 428.941 4.697 0 40 IJAB CCc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409027068 WELHVKSRRGTLRL-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB Cc1cc2nc3s/c(=C\c4cccn4-c4cccc(C(F)(F)F)c4)c(=O)n3c2cc1C 409390555 FUHDWJBVQYVSDD-NDENLUEZSA-N 439.462 4.883 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 683404 YFLUNMXDYZDUBK-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCCC3)cc2c1 879970 IETKEVGUOMANAF-UHFFFAOYSA-N 435.593 4.746 0 40 IJAB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 886972 BNMNYMYRFCPPII-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB Cc1ccc(NC(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3n3nnnc23)cc1 1367180 BXYMJJSMNJBGOE-UHFFFAOYSA-N 437.507 4.524 0 40 IJAB COCCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccccc3)cc12 1867358 ZSSBUDVIXMQVOU-UHFFFAOYSA-N 447.281 4.569 0 40 IJAB biogenic Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N([C@@H](C)c3ccccc3)CC(=O)N21 2108436 IQFIOUOQMISOIJ-VRKFOXNMSA-N 449.554 4.922 0 40 IJAB biogenic CCCOC(=O)c1c(N)n(-c2ccc(OC(F)(F)F)cc2)c2nc3ccccc3nc12 2436190 SKWBFZJBBNWMMF-UHFFFAOYSA-N 430.386 4.621 0 40 IJAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2443628 KIRORDCTGUYLRZ-UHFFFAOYSA-N 434.924 4.709 0 40 IJAB CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc(Cl)c3)c2=O)CCC4)cc1 2687325 JSABSBZWAPWLFT-UHFFFAOYSA-N 436.964 4.967 0 40 IJAB COc1cc(OC)cc(C(=O)NC(=S)Nc2nc(-c3cc4ccccc4o3)cs2)c1 3206105 OKPIGMHBCJWSKX-UHFFFAOYSA-N 439.518 4.700 0 40 IJAB COc1ccc(Oc2coc3cc(OC(=O)c4cc(OC)cc(OC)c4)ccc3c2=O)cc1 6162621 WAKIIKJSZBBJQD-UHFFFAOYSA-N 448.427 4.830 0 40 IJAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 6232831 BHBACSUYJATBQB-UBFBPUDLSA-N 443.886 4.609 0 40 IJAB Cc1ccc(SCCOc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)cc1 8395884 RXXIXRBIHHGTKZ-KQWNVCNZSA-N 444.581 4.936 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c(C)c1 8610104 DPDUGHSBIVUMRF-UHFFFAOYSA-N 436.581 4.942 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccco1 8620490 STXPZYLEHUHOED-UHFFFAOYSA-N 430.839 4.961 0 40 IJAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(C)cc3)CC2=O)c1 8758533 CKLYWMVSFUWJGP-FQEVSTJZSA-N 441.531 4.931 0 40 IJAB Fc1ccc(-c2nsc3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc23)cc1 8995426 RDUDXVDJLIDNEO-UHFFFAOYSA-N 425.920 4.872 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1cccc(Cl)c1C)S2 9239582 NKPFMPWDXKTYJX-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2C)N2CCCCC2)cc1 9477500 UTUAGLYJLJAXNN-RUZDIDTESA-N 446.595 4.514 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)/C=C/c1c(C)nn(C)c1C 9764513 ANEKIBQWPCDQJT-ZRDIBKRKSA-N 439.581 4.748 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc(Br)cc3)o2)c(OC)c1 9797408 UDNCZKXVHFOFFG-LLVKDONJSA-N 449.326 4.880 0 40 IJAB Cc1nnc(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)n1Cc1ccccc1 9836646 GIENWKLLVLEPKR-HNNXBMFYSA-N 437.594 4.556 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccc(OC)cc1 10233171 BTLMYOYIGQTYAP-XMMPIXPASA-N 448.563 4.696 0 40 IJAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccccc2)c1 10246590 ALGXPVHZFMLIKQ-UHFFFAOYSA-N 430.460 4.884 0 40 IJAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2C)cc1 12017588 HPEUIIQOVQZUHQ-DNVJHFABSA-N 448.906 4.708 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(C)cc1 12409618 GSOALRKHVPWDMM-UHFFFAOYSA-N 440.565 4.917 0 40 IJAB Cc1ncc2c(n1)CC[C@H](NC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)C2 12754290 LATYXOMKUDWZMS-HNAYVOBHSA-N 440.897 4.567 0 40 IJAB COc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2Cl)c1 12778383 ZAUOPPCQPLBWBQ-INIZCTEOSA-N 430.751 4.637 0 40 IJAB C[C@@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2 12862220 VKKMTCXARHFRGL-BEFAXECRSA-N 433.533 4.707 0 40 IJAB O=C(CCn1ccc2cc(Br)ccc21)Nc1ccccc1C(=O)N1CCCC1 13727122 DAOVBQATOMCIKU-UHFFFAOYSA-N 440.341 4.669 0 40 IJAB COc1ccc([C@@H](CNC(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)N2CCCC2)cc1 14122030 FHUKXTACTREGOS-NIYFSFCBSA-N 432.564 4.914 0 40 IJAB CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3cccnc3)no2)cc1 15673749 SAWWAWPBLVYFQD-VXKWHMMOSA-N 446.595 4.509 0 40 IJAB biogenic,in-vitro O=C(/C=C/c1ccco1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 17099762 RSGQDEIGVCSMRS-VAWYXSNFSA-N 435.911 4.547 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1sc(-c2cccc(F)c2)nc1C 17121199 NGCFSUAENHIVPA-UHFFFAOYSA-N 431.920 4.517 0 40 IJAB CC(=O)c1sc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)nc1-c1ccccc1 18119231 PGCDLIHUBXFXKA-UHFFFAOYSA-N 439.562 4.565 0 40 IJAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 18131136 DYSSYAGFHNDNJF-JOCHJYFZSA-N 449.016 4.644 0 40 IJAB C[C@H]1CN(CCOc2ccc(-c3n[nH]cc3-c3ccc(Cl)cc3)c(O)c2)C[C@@H](C)O1 18165275 BIZAJYNCAAMPKZ-IYBDPMFKSA-N 427.932 4.591 0 40 IJAB Cc1noc(C)c1C(=O)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19579819 WEUXIHRNHPMUAX-IBGZPJMESA-N 440.507 4.517 0 40 IJAB Cc1ncccc1C(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19582867 BCEMWDUFPLTRRP-AWEZNQCLSA-N 432.471 4.947 0 40 IJAB COc1cccc2cc(CN3CCC[C@H](c4cc(N(C)C)nc(-c5cccnc5)n4)C3)oc12 19584428 IYKJSCOHPZVIDU-FQEVSTJZSA-N 443.551 4.739 0 40 IJAB O=C(NC(=S)Nc1nc2ccc(O)cc2s1)c1cc(Br)ccc1Cl 19637123 OYQQPFUIFRSXIW-UHFFFAOYSA-N 442.747 4.545 0 40 IJAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1 19689419 JOEPWTVWJWFQNQ-QHCPKHFHSA-N 443.526 4.736 0 40 IJAB CCOc1cc(F)ccc1NC(=O)c1ccc([C@H]2CCCN(Cc3ccccn3)C2)nc1 19706083 OFCQLKPSNDKLOK-IBGZPJMESA-N 434.515 4.646 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@H]2CCCN2C(=O)CCC2CCCC2)nc1C 19755446 SSJNWAKNFBXBMK-OAQYLSRUSA-N 436.556 4.680 0 40 IJAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)c4ccc(Br)cc4)n3)cc2NC1=O 19796553 AQVBIMYKOBRJJK-JTQLQIEISA-N 444.310 4.544 0 40 IJAB CSc1nc2n(n1)[C@H](c1ccccc1F)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 20181693 AKVVUAKWQBHJOH-QGZVFWFLSA-N 429.908 4.720 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccccc3)c(Cl)c2)cc1 20495539 OHKBAMTZTXSUPG-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3ccccc3F)cc2c1C 21150921 XFHLIPJYVLEBIG-IBGZPJMESA-N 431.485 4.583 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 21187002 HXIWYMCSIZTZKQ-UHFFFAOYSA-N 442.485 4.529 0 40 IJAB CCCCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 22109671 WPABGIQFXLAYCA-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB COc1cccc(NC(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)c1OC 22679803 GSPQVBVOSKRNGO-NRFANRHFSA-N 437.565 4.686 0 40 IJAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1nc(-c3cccs3)c(-c3cccs3)s1)CS2 23682296 YXPHDTQYUODABZ-WLRWDXFRSA-N 447.632 4.993 0 40 IJAB O=C(CN[C@@H](c1ccccc1)c1cc2ccccc2o1)Nc1ccc(N2CCCC2=O)cc1 24993269 GQZJAAKKEAYNII-MHZLTWQESA-N 439.515 4.877 0 40 IJAB COc1ccc(CNC(=O)c2ccc(COc3ccccc3Br)o2)cc1OC 27971931 UUTYGUJMSJZCDS-UHFFFAOYSA-N 446.297 4.568 0 40 IJAB COc1ccccc1N(Cc1cc(-c2ccccc2)on1)S(=O)(=O)c1ccc(F)cc1 32764995 QJDJVIZREXSRNW-UHFFFAOYSA-N 438.480 4.885 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(Cl)cc3)o2)cc1 39759143 MPZHNRDYEZTAQU-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB CCc1ccccc1-n1cnnc1SCC(=O)N1CCCc2cc(C(F)(F)F)ccc21 40139155 CQJPKPLTIUGGMS-UHFFFAOYSA-N 446.498 4.920 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C3CCCCC3)cc2c1 57606914 KUHMJJZUMFGJKX-UHFFFAOYSA-N 448.596 4.592 0 40 IJAB O=C(CN1CCCCC1)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1 96012504 BWMYSHPQZAJWHE-UHFFFAOYSA-N 435.749 4.758 0 40 IJAB Cc1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(Br)c1 102833843 HTJJJBCXHAHSGQ-NILVNCKXSA-N 449.780 4.937 0 40 IJAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NS(=O)(=O)c1ccc2ccccc2c1 102972199 RQTCEHQVBFIXBF-UHFFFAOYSA-N 449.532 4.501 0 40 IJAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 108893123 APCTUXQXLFPWQV-GOSISDBHSA-N 442.968 4.721 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 216317304 ZZTFJAYTZDCKEY-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 222749789 SVEMRSIQFDPZPK-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223225545 UFHNMRHBOZPYGQ-QFIPXVFZSA-N 426.626 4.950 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCCC(C)C)cc1 223427915 IVYKBXYEWIDCQZ-UHFFFAOYSA-N 434.558 4.519 0 40 IJAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223470572 AUJFMNGDDAXNOJ-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1 223675819 PLFXCYYMLBHILG-QFIPXVFZSA-N 426.626 4.684 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)c(Cl)c1 223716104 SKVYCYPLWPHLDV-UHFFFAOYSA-N 449.359 4.650 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 223815820 RYEBMEIEYQIRMS-QHCPKHFHSA-N 442.575 4.853 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 223868795 AWQYETLRJYAINW-SFHVURJKSA-N 428.573 4.784 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224063254 IBNDQQUJPDQJLL-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)(C)C)cc1)[C@H](C)C(=O)NCC(C)C 224133628 WHWIKBLLKDKMST-OAQYLSRUSA-N 438.612 4.861 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cc(C)cc(C)c1 224197543 PKOGLODGKDVMNL-UHFFFAOYSA-N 448.538 4.993 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224300198 CUXZKQOSKXVVBO-QFIPXVFZSA-N 430.976 4.786 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C)c(C)c1 224627459 YKKVZHCMHKIAIO-RUZDIDTESA-N 436.596 4.591 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225094462 IUWPZIRPGNVIPM-NRFANRHFSA-N 430.976 4.669 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1C 225155288 LJBKYIXCLUMMLW-RPWUZVMVSA-N 447.608 4.871 0 40 IJAB S=C(NCc1cccnc1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 225941294 NYXFDMJNJCCORX-UHFFFAOYSA-N 429.505 4.943 0 40 IJAB CCn1c(SCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)nnc1-c1ccc(Cl)cc1Cl 250453504 NVGXGBJABHFNBL-MQIPJXDCSA-N 425.385 4.669 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCO[C@H](c4cc(Cc5ccccc5F)cc(C)n4)C3)c2c1 257203036 AOIYGRCGLRNJTR-DEOSSOPVSA-N 444.510 4.518 0 40 IJAB CCCn1c(CN2CCO[C@H](c3ccc(Nc4ccccn4)cn3)C2)nc2ccccc21 257204418 AUNFWGAUPTZSBB-QHCPKHFHSA-N 428.540 4.553 0 40 IJAB COc1cccc(Cc2cccc([C@@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)n2)c1 257225757 FHRFMAFMXFQCOW-SANMLTNESA-N 434.584 4.649 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccccc5)o4)C3)on2)cc1 257231322 GGEGHJLRFYPIJU-FQEVSTJZSA-N 443.503 4.949 0 40 IJAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(/C=C/C(=O)O)cc4)[C@@H]3C[C@H]21 257278233 OBKBIKHWSYKMBH-MNAMONKFSA-N 449.547 4.772 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(OC)cc1 263585306 HDWMZLOXEHLERX-UFOFSCLASA-N 430.633 4.696 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccccc1Oc1ccccc1 408555633 BGIAWCXYTPJTRM-GOSISDBHSA-N 446.528 4.938 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408594257 OECVCDVPHCYYJK-UHFFFAOYSA-N 448.894 4.617 0 40 IJAB CCOC(=O)COc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Cl 409087789 JZZBXDSZZCZFGM-AUWJEWJLSA-N 425.790 4.793 0 40 IJAB Cc1cc2nc3s/c(=C\c4ccc(OC(C)C)c(Br)c4)c(=O)n3c2cc1C 409394398 ZYESDIHFTFCVHP-GRSHGNNSSA-N 443.366 4.623 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 900248 IVVNAZHRVVWHST-SFHVURJKSA-N 429.549 4.816 0 40 IJAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccc(Cl)cc1 901949 GUVSQPVFONJTMN-UHFFFAOYSA-N 427.835 4.817 0 40 IJAB Cc1nn(-c2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c(O)c1Cc1ccccc1 1509139 JFIDGTSOQYESMQ-UHFFFAOYSA-N 446.514 4.818 0 40 IJAB CCOCCCNC(=O)c1c(N)n(-c2ccc([C@H](C)CC)cc2)c2nc3ccccc3nc12 2391814 XISFIISCKJIRFP-QGZVFWFLSA-N 445.567 4.826 0 40 IJAB COc1cccc(NC(=O)CSc2nc3ccccc3c3nc(-c4ccccc4)nn23)c1 2969045 GJRSXWXIHZRWPX-UHFFFAOYSA-N 441.516 4.684 0 40 IJAB O=C(Nc1ccccc1)C1=C(N2CCOCC2)/C(=C/c2ccc(Br)cc2)CC1 3205248 VYQNZVXAUMFDSX-FBMGVBCBSA-N 439.353 4.851 0 40 IJAB Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)c3)sc2c1 3309509 YFCJBUXRQMTHKZ-IYBDPMFKSA-N 443.594 4.524 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C 3443657 RAPGOIJVMKPLQO-UHFFFAOYSA-N 447.457 4.569 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(-n2cccc2)cc1 4121875 VBSRBYPVPRJLGH-NDEPHWFRSA-N 436.511 4.527 0 40 IJAB COc1cc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)ccc1NC(=O)C(C)C 5944607 KTMMYYCTFHMMCC-UHFFFAOYSA-N 440.352 4.723 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nc(-c3ccccc3)cn2N)c2ccccc2)c1 8862411 ZOMDEHPBMAMPFB-QHCPKHFHSA-N 442.544 4.939 0 40 IJAB O=C(NCc1cccs1)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 9101102 QRMLFHICTINQAN-UHFFFAOYSA-N 439.487 4.780 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc21 9172453 ANBUESCGIUEXDP-UHFFFAOYSA-N 436.961 4.548 0 40 IJAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1C 9172596 IFHWSIMTGVUSNH-UHFFFAOYSA-N 444.597 4.820 0 40 IJAB CCc1ccc([C@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9197094 PNTXWNUXXXUDNC-WOJBJXKFSA-N 441.988 4.763 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nc(C)c(C)s2)n1C(C)C 9303873 ZXGGRSQGPZZYLV-UHFFFAOYSA-N 445.614 4.859 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2c[nH]c3ccccc23)c1 9509629 AWAQZZPYISIESI-UHFFFAOYSA-N 431.565 4.829 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)N1CCCc2ccccc21 9517665 VJOQYCKRWUFBFE-UHFFFAOYSA-N 435.940 4.540 0 40 IJAB C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C1 9544749 NRHXKCKBMAJGNY-KRWDZBQOSA-N 441.000 4.997 0 40 IJAB Cc1cccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccc(Br)c2)c1 9554134 XXMFXOOFBKUJFN-UDWIEESQSA-N 436.309 4.562 0 40 IJAB CCCCCn1c(SCc2ccccn2)nc2cc(C(=O)N3CCCC3)ccc2c1=O 10274365 DSTQURGOCGYFAN-UHFFFAOYSA-N 436.581 4.510 0 40 IJAB in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2cc(C)ccc2C)cc1 10449728 OIQYCVKXCBUQMU-NRFANRHFSA-N 448.588 4.785 0 40 IJAB Cc1cc(-c2cc(C(=O)OCC(=O)N(C)c3ccccc3)c3cnn(C(C)C)c3n2)c(C)o1 10953923 INFJAMGLWQEBDT-UHFFFAOYSA-N 446.507 4.709 0 40 IJAB O=C(NCCc1nnc2ccccn12)c1cc(-c2ccccc2Cl)nc2ccccc12 11546339 XHAMOBYYICJELP-UHFFFAOYSA-N 427.895 4.570 0 40 IJAB CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241717 QEXQLPDMMZOPPG-YADHBBJMSA-N 434.515 4.665 0 40 IJAB CCOc1ccc(C(=O)[C@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 12554099 JPVZIMHVYRLXCF-CVEARBPZSA-N 442.560 4.791 0 40 IJAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)OCN1C(=O)c2ccccc2C1=O 12751240 SQHBFJARUCCCER-UHFFFAOYSA-N 446.406 4.548 0 40 IJAB COc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2Cc2ccccc2)c1 12818570 OTMYCZNEOFLRSR-KRWDZBQOSA-N 445.548 4.516 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(C(=O)c1csnn1)c1ccccc1C 12868287 DAVBCSQYWFWFJP-GOSISDBHSA-N 442.610 4.909 0 40 IJAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1N1CCCCCC1 13042463 WLJMETXTEXMPMX-UHFFFAOYSA-N 439.943 4.735 0 40 IJAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 13141217 LTGQAXACPDXMFV-XMMPIXPASA-N 449.894 4.538 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1 13844436 IIGNUEFKRVNXGI-GYCJOSAFSA-N 425.488 4.749 0 40 IJAB CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)c1 13895224 QSJRXJGGIMUPNS-UHFFFAOYSA-N 439.512 4.606 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 14241169 LUYCBXOIIVIUSW-NXEWRWPSSA-N 434.671 4.925 0 40 IJAB O=C(OCc1sc2ccccc2c1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 14254818 GMUDNVBLDDESMW-UHFFFAOYSA-N 449.981 4.699 0 40 IJAB O=C(/C=C/c1ccccc1Br)Nc1ccccc1I 14429612 UYRQAVSHTRADMV-MDZDMXLPSA-N 428.067 4.706 0 40 IJAB CC(C)c1ccc2nc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)sc2c1 17113711 BECAFOQUKUHRBP-MRXNPFEDSA-N 449.623 4.663 0 40 IJAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc6c(c5)OCO6)(C4)C2)C3)cc1 18284554 IIXLLNUJYQTCIV-WANOEJIPSA-N 447.531 4.744 0 40 IJAB Cc1cccc(CN2CCC[C@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)n1 19236192 VIRBOBNXBYOXGG-MUUNZHRXSA-N 442.607 4.802 0 40 IJAB Cc1ncsc1C(=O)N1CCO[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19692324 CACLBGYTYFTGSB-LJQANCHMSA-N 447.482 4.670 0 40 IJAB Cc1ccccc1CN1C(=O)CCCC[C@H]2N(C(=O)c3cn4cccc(C)c4n3)CC[C@]21C 19713434 DDTOWZPVETUGTR-YIXXDRMTSA-N 444.579 4.527 0 40 IJAB COc1cccc([C@@H]2CCCN2C(=O)CC2CCN(C(=O)CC3CCCCC3)CC2)c1 19748283 QJQSTCQVGPWSAJ-DEOSSOPVSA-N 426.601 4.958 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 20035342 VKUBSJOFHLUNNV-UHFFFAOYSA-N 440.590 4.941 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1 22400881 RSHZFOOIEFROKQ-KRWDZBQOSA-N 446.569 4.577 0 40 IJAB C[C@@H]1CN([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1 22851862 HVIZJPUXJDKRCE-XNJGSVPQSA-N 444.944 4.608 0 40 IJAB CCC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209187 MJYPKVVNRHLOLG-CQSZACIVSA-N 434.558 4.784 0 40 IJAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C1CCN(C(=O)c2ccoc2)CC1 30621942 VQRCWCPLERFJQL-QHCPKHFHSA-N 441.531 4.561 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 33705957 NUKNXTRQVVGRTP-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 36067606 LXHRGNPFFPHYKP-PKTZIBPZSA-N 430.614 4.752 0 40 IJAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCCc2c(F)cc(F)cc21 40133715 QWVRODBYXDOJQV-UHFFFAOYSA-N 427.472 4.532 0 40 IJAB COc1ccc(-c2nn3c(NCCc4ccc(OC)c(OC)c4)cc(C)nc3c2C)cc1 40216853 JMLHLXCOYVLODE-UHFFFAOYSA-N 432.524 4.694 0 40 IJAB CCCN(CC(=O)c1cc(C)n(Cc2ccccc2)c1C)Cc1nnc(-c2ccco2)o1 57383065 DWPUZDAUFAVQGW-UHFFFAOYSA-N 432.524 4.891 0 40 IJAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)cc1OC 57487244 VKRBHWXTSSZFPS-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488048 OYBHEJVYEDPHBA-OAHLLOKOSA-N 448.013 4.984 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1F 57488088 MLQBGVYXBYBXGQ-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB Cc1nnc2sc(-c3ccccc3NC(=O)c3cccc(OCc4ccccc4)c3)nn12 59294141 BBYKYFTWTKETCC-UHFFFAOYSA-N 441.516 4.993 0 40 IJAB COc1cccc(-c2csc3ncc(C(=O)Nc4ccc(Cl)cc4C)c(=O)n23)c1 64787934 WXQVRWMDSGSWES-UHFFFAOYSA-N 425.897 4.646 0 40 IJAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2nccs2)cc1F 67295993 JFGUUHARTQEQND-GFMRDNFCSA-N 425.441 4.530 0 40 IJAB CCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 72214627 RRNILFHRRJXTRO-FQEVSTJZSA-N 445.585 4.677 0 40 IJAB C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)CCCc2nc3ccccc3s2)C1 79102584 HJYGUJINQJRGME-IAGOWNOFSA-N 431.602 4.771 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 103718111 MPBVFUDUEUUYAA-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@H]1c1ccccc1 103828294 OGENTCYQUCDUJF-QFIPXVFZSA-N 437.565 4.513 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1=O 205759513 VLBHALUGZLBQGS-CIAFOILYSA-N 434.517 4.678 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2cccc3cccc1c23 219463952 JBKRLRDFCBDTHO-UHFFFAOYSA-N 429.520 4.747 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 222724275 NQDKQNGRBQYZFV-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223284861 VWPWYTWBWYYSFY-IBGZPJMESA-N 439.408 4.947 0 40 IJAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223489010 SVTDFAOZPWOZBZ-AREMUKBSSA-N 432.539 4.911 0 40 IJAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223507419 QMVMLUKLPYYKSX-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 223572221 GVOGNGIJTQDNPQ-HXUWFJFHSA-N 446.613 4.532 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1 223788129 ZYWADJOYVAHUGP-IBGZPJMESA-N 442.600 4.843 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 223990210 RFNPKBOBNDLIEX-QFIPXVFZSA-N 428.598 4.511 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c1 224161873 MUNKFAAWGCHHIA-UHFFFAOYSA-N 442.512 4.690 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)cc1 225256352 HJMFSOYTILIZEC-SFHVURJKSA-N 445.401 4.634 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225422626 KITFAPMLSFALNC-MOPGFXCFSA-N 447.044 4.948 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225424470 OPQQWWTYBUNXFS-JOCHJYFZSA-N 447.044 4.949 0 40 IJAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1 225517637 AWKWSFXISFCTBG-DNQXCXABSA-N 445.592 4.609 0 40 IJAB O=C(C[C@H]1CN(C(=O)c2ccccc2Cl)CC[C@@H]1Oc1ccccc1)N1CCCCC1 257235365 GXNKVWVDZIVDBA-CVDCTZTESA-N 440.971 4.652 0 40 IJAB Cc1cc(Nc2nccs2)cc([C@@H]2CCCN(C(=O)COc3ccc(F)cc3F)C2)n1 257262388 LLEPNSPZASLEPE-OAHLLOKOSA-N 444.507 4.653 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Br)c1OC 260784168 VEKZNRXCZWBWCO-OCBCSQNSSA-N 448.386 4.841 0 40 IJAB Cc1cc(C)c(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)c(C)c1 408593272 PWMNJKYKRQHRCF-IBGZPJMESA-N 444.597 4.629 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]21 408672917 PGWKNBWQLYVKLN-SOHDHNSJSA-N 440.421 4.659 0 40 IJAB CCOc1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2cccc(Cl)c2)cc1 408692581 PTIFKTVKIFUHOW-UHFFFAOYSA-N 432.911 4.916 0 40 IJAB CCc1ccc(C2=NN(C(=O)COc3ccc(C(C)(C)C)cc3)[C@](O)(C(F)(F)F)C2)cc1 409104485 IZMADUPYSWOYKS-HSZRJFAPSA-N 448.485 4.813 0 40 IJAB Cn1c(CN2CCCC[C@H]2c2nnc(C3CCOCC3)o2)nc2cc(C(F)(F)F)ccc21 575955985 FMYSZYNCONLLBS-SFHVURJKSA-N 449.477 4.596 0 40 IJAB CCN1CCCCN(C(=O)C[C@H]2CCCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582699 IQPJNEUMRDXAOY-FCHUYYIVSA-N 444.616 4.524 0 40 IJAB CC[C@H](NC(=O)Cc1sc(-c2cccs2)nc1-c1ccccc1)[C@@H](O)C(F)(F)F 1137930767 BKQSWNXDTPNOSA-SCLBCKFNSA-N 440.512 4.899 0 40 IJAB Cc1ccc(SC2=C(Nc3ccc(C)c(O)c3)C(=O)N(Cc3ccccc3)C2=O)cc1 938278 LQQMAZIQTWHRNV-UHFFFAOYSA-N 430.529 4.994 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Br)c1 1092545 FSXIBTQERIXXJV-UJKMTWAASA-N 430.301 4.846 0 40 IJAB CC(C)Cn1c(SCC(=O)N2c3ccc(F)cc3CC[C@H]2C)nc2ccccc2c1=O 1329078 HGEYHEJKDZFIKR-MRXNPFEDSA-N 439.556 4.652 0 40 IJAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccccn1 1362485 MEWGZUQLDOEZGQ-KRWDZBQOSA-N 445.548 4.766 0 40 IJAB CCOc1ccc(NC(=O)CS[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1 1791898 BMWCWDDPAPBWFD-CYBMUJFWSA-N 426.460 4.803 0 40 IJAB COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 2217671 JVRXCLCFQPFHRO-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB O=C(Nc1ncccn1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 2781791 CYDMHZYSUTYPMZ-UHFFFAOYSA-N 434.381 4.611 0 40 IJAB COc1ccccc1OCCNc1nc(CN2CCCCC2)nc2sc3c(c12)CCC3 3378116 JSHXPSDSKRIGLC-UHFFFAOYSA-N 438.597 4.665 0 40 IJAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 5326073 SEPCAUUAGZRNAG-QGZVFWFLSA-N 426.561 4.580 0 40 IJAB COC(=O)c1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)cc1 8917480 IYPJJUDVVHSPRC-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB CN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1 9193146 PBTJMKZZVZOBMT-QFIPXVFZSA-N 435.487 4.849 0 40 IJAB Cc1ccc2c(Cl)c(C(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)sc2c1 9291683 KPIJDFSSSFWGNN-INIZCTEOSA-N 433.982 4.693 0 40 IJAB CN(C)C(=O)CNc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 9336733 DOLHQTOPSOTDED-UHFFFAOYSA-N 433.002 4.626 0 40 IJAB Cc1nc(-c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)cc2)cs1 9387263 HMBUPXDLGRPAEK-FQEVSTJZSA-N 431.517 4.691 0 40 IJAB Cc1cc(C)nc(SCC(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)n1 9595427 FYSJWWQYQQCEPA-UHFFFAOYSA-N 446.370 4.867 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1ccc(N(C)C)cc1)oc1ccccc12 9632899 GGPHKGTVASSPSE-OAHLLOKOSA-N 432.476 4.845 0 40 IJAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccccc3)CC2)cc1 9956175 MHSQJSVTIBVAOS-DEOSSOPVSA-N 440.609 4.574 0 40 IJAB CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](c2cccs2)C(C)C)cc1 10853437 QEWJRXAHVMDKSY-LJQANCHMSA-N 430.599 4.971 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 11444431 CXWKEKXLTODDOQ-UHFFFAOYSA-N 428.847 4.727 0 40 IJAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)ccc1OC(F)F 11450478 VJMHLRWOGNDNDP-UHFFFAOYSA-N 445.447 4.557 0 40 IJAB CCCCNc1nnc(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)s1 12823610 JSNOFFIKYSKPHH-UHFFFAOYSA-N 428.587 4.544 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(C(=O)c1csnn1)c1ccc(F)cc1 12867850 KDHJXNZPSBWWKC-KRWDZBQOSA-N 446.573 4.740 0 40 IJAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccnn1Cc1c(Cl)cccc1Cl 12921292 YWPYHSIPFJTGOL-UHFFFAOYSA-N 445.306 4.565 0 40 IJAB Cc1cc(=O)oc2c(C)c(OCc3nc(-c4cccc(Br)c4)no3)ccc12 12982883 XTFGQTCXOJLXCE-UHFFFAOYSA-N 427.254 4.801 0 40 IJAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1 13037837 JFVLAPVMWDXPCL-CHHLAKQQSA-N 445.588 4.912 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1cccnc1 13141717 ZCDLFNPSKHFWTH-ILZDJORESA-N 435.597 4.671 0 40 IJAB Cc1cc(-c2cc(O)nnc2C2CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)on1 13226257 SYRTYFJCYBGMNT-UHFFFAOYSA-N 446.551 4.754 0 40 IJAB O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc(I)cc1 13677973 YYOKZFKMXKDDJB-UHFFFAOYSA-N 442.105 4.540 0 40 IJAB CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl 13940163 TVHYSZJWSAIDSR-UHFFFAOYSA-N 440.348 4.619 0 40 IJAB CCC[C@@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1 14182151 IRINFKYLFNVMQK-QGZVFWFLSA-N 441.622 4.754 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14400210 DXTXRMFSQLWTRX-CQSZACIVSA-N 448.903 4.686 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 16293430 YXTOGMIASOISBQ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccccc1Nc1nnc(SCc2cc(=O)oc3c(C)c(O)ccc23)s1 16678061 YUENLGWBRHGUOS-UHFFFAOYSA-N 427.507 4.703 0 40 IJAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(OC)c(OC)c3)c2C(N)=O)C1 17097124 GJGZOEOQXFOBHQ-CQSZACIVSA-N 430.570 4.658 0 40 IJAB O=C(C[C@@H]1OCCN(Cc2ccccc2)C1=O)Nc1ccccc1Sc1ccccc1 17098033 AQXQKUFRTLSOKM-QFIPXVFZSA-N 432.545 4.594 0 40 IJAB CCOc1ccccc1NC(=O)c1cc([C@H]2CCCN(C(=O)C3CCCCC3)C2)no1 19520221 QPPPGJCBBJXBIB-SFHVURJKSA-N 425.529 4.612 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)c2cccnc2)C1 19528671 WDFHQQZWHGPOFM-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 19689748 FOGUCSZBRXGALO-NRFANRHFSA-N 438.934 4.908 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccccc3Cl)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449495 KYLNMTHRQUDKGC-CQSZACIVSA-N 444.915 4.871 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)CCc1ncc(-c2ccccc2F)o1 21301775 MHASLFGIMBHUKG-UHFFFAOYSA-N 447.304 4.843 0 40 IJAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)Nc1ccc(F)cc1 21644025 LVRNOKXDGBBPPL-NRFANRHFSA-N 444.491 4.529 0 40 IJAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3nc(-c4ccc(C)s4)cs3)c2C)n1 24671119 FYLHCZWPHLKOLB-UHFFFAOYSA-N 438.582 4.571 0 40 IJAB O=C(NC1CC1)c1cccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2cccs2)c1 24981731 SKMBCGPWQUOPKD-UHFFFAOYSA-N 439.924 4.798 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N[C@H]2C)cc1 36635938 VCTQDRWMWVYQIC-CXTZRUPXSA-N 436.515 4.871 0 40 IJAB COC(=O)c1ccc(CNC(=O)N[C@@H](C)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 40123059 UKMHKYGQWSEWRQ-KRWDZBQOSA-N 446.507 4.678 0 40 IJAB CSc1cccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C(C)C)c(=O)c32)c1 48988164 VKFJUYSCZURQBP-UHFFFAOYSA-N 432.549 4.807 0 40 IJAB COc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)C4CCCCC4)cc3)cn2)c1 49421829 DBTDEQVNPOKNLT-UHFFFAOYSA-N 432.524 4.711 0 40 IJAB O=c1[nH]c(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccco3)c12 58172501 DGFLCDTVBVAUAM-QGZVFWFLSA-N 449.532 4.743 0 40 IJAB CC(C)c1c(C(=O)Nc2ccc(CN3CCSCC3)cc2)cnn1-c1ccc(F)cc1 65575643 OAGWNZIZQFPEAI-UHFFFAOYSA-N 438.572 4.936 0 40 IJAB COc1ccc([C@@H](OC)[C@H](C)NC(=O)c2ccccc2SCc2cscn2)cc1 95458877 XZJCXHHXDLNVCB-BTYIYWSLSA-N 428.579 4.950 0 40 IJAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(F)c(Cl)c3)n2)cc1OC 98212299 PBBIBZJLIXXKLZ-INIZCTEOSA-N 431.851 4.524 0 40 IJAB CC(C)CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 103715745 JWIQZROUEVSZPR-INIZCTEOSA-N 445.357 4.866 0 40 IJAB O=C1C[C@@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)C(=O)N1c1ccccc1 113562089 UOZQNTQNXLLNHJ-HXUWFJFHSA-N 433.558 4.920 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 222732573 YNSLJKSBEOUPBB-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1ccc(N(C)C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1C 222853789 ZLNFEWLWSZSQRX-UHFFFAOYSA-N 428.598 4.510 0 40 IJAB COc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1 223091981 GTJVQMIDTRFWJV-LJQANCHMSA-N 440.584 4.529 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224146117 GKJRNMXUKULMIS-OAQYLSRUSA-N 426.626 4.975 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3cccc(Cl)c3C)c2)cc1 224281034 LBTARBNTSMHAND-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1cccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2Cl)c1 224498885 ZHRYBPXNSYYOKX-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 224518410 QWDGBYACNLRUQK-NRFANRHFSA-N 449.016 4.774 0 40 IJAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1cccc(OC)c1 224590142 QPRYLEZSOOWFTA-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224626323 YQNUWJROVKFIIT-HSZRJFAPSA-N 426.988 4.791 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1C 225149964 RGUIGNFPGGJVNE-XZOQPEGZSA-N 433.581 4.861 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 225214301 RBAMYTRFRATKBI-JOCHJYFZSA-N 430.976 4.669 0 40 IJAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)c3ccc(-n4cccc4)cc3)C2)n1 225540408 LVZKMCBUROGBGP-HXUWFJFHSA-N 426.520 4.931 0 40 IJAB CCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1 225590803 JPCRBSUDYVETPT-UHFFFAOYSA-N 428.986 4.683 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 253498798 YHGXHXTZNBXLKF-DMPXQCFRSA-N 430.629 4.877 0 40 IJAB biogenic O=C(C[C@H]1CN(C(=O)c2ccccc2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257234915 GVPCABNKWGABOV-REWPJTCUSA-N 440.971 4.652 0 40 IJAB Cc1ccc(CC(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(N)=O)CC2)cc1 257325372 WSRWQKYWSHVUKU-UHFFFAOYSA-N 426.560 4.541 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@H](c3cccc(Nc4cnccn4)n3)C2)ccc1F 257332448 XXJMKDOVJVGHFH-FQEVSTJZSA-N 433.531 4.792 0 40 IJAB Cc1cc(S(=O)(=O)N[C@H](C)c2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1 408601877 CBIVUHDKELDZRZ-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1cccc2ccccc12 408657736 NMVGXDJNLDOZCC-LDTXMFMOSA-N 427.500 4.867 0 40 IJAB O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408704285 ZVXXROHPWBRFQB-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)N1 409052721 AAXQCNVQUGFBNY-VGOFMYFVSA-N 442.096 4.515 0 40 IJAB CCc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409061030 ZKXJSFHKYVFROC-UHFFFAOYSA-N 440.540 4.526 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409071642 HSNSJSXPNJHTJM-VBEHJTROSA-N 431.897 4.517 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1cccc(F)c1 409245064 MXFPGCAEQPKJMS-MKMNVTDBSA-N 441.267 4.513 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C 409347345 PRYXCFYNMQVDQX-UHFFFAOYSA-N 442.928 4.930 0 40 IJAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1 409351204 ZFSFTOKWVOVAMQ-UHFFFAOYSA-N 425.316 4.735 0 40 IJAB Cn1c(Cc2c[nH]c3ccccc23)nnc1N1CCC[C@H](c2nc3ccccc3s2)C1 581773506 LJMCXZKUFDOYOE-INIZCTEOSA-N 428.565 4.881 0 40 IJAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)C3CCCCC3)CC2)C1=O 643589397 RGYLTVOWCULATR-UHFFFAOYSA-N 440.628 4.829 0 40 IJAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)c1cc(C(C)C)[nH]n1)C2 643589738 ZEPBDHXTCUGHBA-YADHBBJMSA-N 437.632 4.870 0 40 IJAB O=C(Cc1ccc(NC(=O)N2CCOc3cc(F)ccc3C2)cc1)Nc1ccccc1F 1674216339 CDSXXTIYTADMDH-UHFFFAOYSA-N 437.446 4.573 0 40 IJAB CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc(OCC)c1OCC 689138 SXFNPQVCLVXMLM-UHFFFAOYSA-N 447.553 4.862 0 40 IJAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3)nnc2-c2ccc(O)cc2)cc1 874354 INIDBDUHAMAFNT-MRXNPFEDSA-N 446.532 4.768 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 894258 AHFUQOMUDQCHGN-UHFFFAOYSA-N 428.517 4.945 0 40 IJAB CC[C@H](C)NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1222382 CEBWJHCQRVFGGT-SFHVURJKSA-N 437.609 4.829 0 40 IJAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccccc3Br)cc2oc1=O 2148645 NAYGYUHCSTVDLC-UHFFFAOYSA-N 445.309 4.939 0 40 IJAB biogenic CCOc1cc(C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc(OCC)c1OCC 2476022 LZWPRUVGKQJLFC-UHFFFAOYSA-N 433.574 4.833 0 40 IJAB Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)sc2c1 3216195 NSEZNPUEKKOGAZ-UHFFFAOYSA-N 437.546 4.682 0 40 IJAB Cc1ccc(C(=O)[C@@H](OC(=O)CCc2nc3ccccc3c(=O)[nH]2)c2ccc(C)cc2)cc1 3307521 AUYHPVFMYIUIGB-SANMLTNESA-N 440.499 4.640 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C 3308617 VDMLZSWBMSTCMA-UHFFFAOYSA-N 445.541 4.566 0 40 IJAB O=C(Nc1nc2ccccc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3517013 RKFGIICAXZANIX-UHFFFAOYSA-N 449.985 4.767 0 40 IJAB C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 3953801 DFWCSGAJNBBVMR-JYHUSGTRSA-N 446.628 4.891 0 40 IJAB in-vitro Cc1n[nH]c(O)c1[C@@H](c1c(O)n[nH]c1C)c1cn(Cc2ccccc2Cl)c2ccccc12 6177556 BSFXHEDVIBMBTQ-UHFFFAOYSA-N 447.926 4.997 0 40 IJAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc(Br)cc1)C(=O)CCC3 8870300 AMXZEZLNZVOFIS-UHFFFAOYSA-N 434.311 4.824 0 40 IJAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 9210484 KFTIHAPYYMWVRP-HSZRJFAPSA-N 436.471 4.715 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)N1CCCCC1 9288466 KRWOEMUTKBMFKJ-UHFFFAOYSA-N 428.341 4.812 0 40 IJAB O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1Cl 9436017 RBRQECKVZGPYJN-QGZVFWFLSA-N 435.705 4.645 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1Cl 9493450 BNBSSOVMUNYXGC-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@@H]3CCSc4ccccc43)cc2)c1 9576417 PDPPUCUXZKYFJX-JOCHJYFZSA-N 448.544 4.680 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2Br)n2ncnc2N1 9584384 KNAIFVMPJOIEEB-IBGZPJMESA-N 438.329 4.585 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1 9597076 IYYZFFZRJIWCDV-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 9667419 KXOIQAOVGAJFIL-JOCHJYFZSA-N 428.532 4.756 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1C 9667719 URUXVRDMOFOZGN-IBGZPJMESA-N 438.549 4.889 0 40 IJAB Cc1cccc(OCC(=O)Nc2c(C(=O)c3ccc4c(c3)OCCO4)oc3ccccc23)c1 10233243 YFAZACTVWKZOOK-UHFFFAOYSA-N 443.455 4.761 0 40 IJAB COc1ccc(C2=NN(C(C)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccco3)C2)cc1 10435168 UWJNOVZMJRCKOY-QHCPKHFHSA-N 426.476 4.839 0 40 IJAB CCOc1ccc(N2C[C@@H](NC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2=O)cc1 10584481 PQEBBXCMZZKYLN-QHCPKHFHSA-N 443.547 4.603 0 40 IJAB C[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)N1CCc2ccccc2C1 11398378 QAMLOCHEEFHZNW-KRWDZBQOSA-N 426.472 4.625 0 40 IJAB CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)CCCc2ccccc2)[nH]c1=O 11855153 JMAHGMLRXIMVSW-UHFFFAOYSA-N 447.564 4.516 0 40 IJAB COc1cccc(CN(C)C(=O)c2ccc(SCc3cn4ccccc4n3)cc2)c1OC 12552767 RPBCHWMVFWQRHQ-UHFFFAOYSA-N 447.560 4.916 0 40 IJAB COc1ccc([C@@H](CNC(=O)Cc2csc(-c3ccsc3)n2)N2CCCCC2)cc1 12999260 JXOKZKBMUDQLMS-OAQYLSRUSA-N 441.622 4.766 0 40 IJAB COc1ccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13026978 FULWYQWQJQYLRT-DEOSSOPVSA-N 432.520 4.731 0 40 IJAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13495573 RUOBHYKBWYGONJ-JOCHJYFZSA-N 446.555 4.685 0 40 IJAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13647090 PMHZRGGNSQXKHV-HZPDHXFCSA-N 437.005 4.669 0 40 IJAB CCOc1ccc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)CC3)sc2c1 13973113 UIYLLYFTQVDVSB-UHFFFAOYSA-N 431.561 4.740 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)Cn1nc(Nc2ccccc2F)sc1=S 14197116 FFCUTHMJBHMLPH-UHFFFAOYSA-N 440.573 4.891 0 40 IJAB COc1cccc(NC(=O)CN(C)[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1 14914219 ACNQRDOOWXYEDA-VWLOTQADSA-N 427.504 4.671 0 40 IJAB COc1cc([C@H]2CC(O)=Nc3c2sc(C(=O)O)c3-c2ccccc2)cc(OC)c1O 15082136 MTCPUMCYZHOIOJ-CYBMUJFWSA-N 425.462 4.960 0 40 IJAB CN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 16188481 USOFXMQWXKAPRD-UHFFFAOYSA-N 446.981 4.750 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21 17178210 CJVHWGMFDJVCRP-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 17966964 GIVHQZBGYVLNFQ-VJBWXMMDSA-N 448.906 4.790 0 40 IJAB CCOc1ccc(CN2CC[C@@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)cc1OC 19522415 AGYZDDYNCANSOZ-MRXNPFEDSA-N 448.489 4.707 0 40 IJAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 19646682 LTKKNGLKBYXBCX-GFOFROLCSA-N 447.940 4.931 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)c3cc(C4CC4)on3)cc(C(F)(F)F)c12 19742372 CXSGLHDYRYGYTE-HNNXBMFYSA-N 448.449 4.640 0 40 IJAB Cc1ccc(-c2nc3n(n2)[C@@H](CC(=O)Nc2ccc(Oc4ccccc4)cc2)C(=O)N3)cc1 20727503 ZHVXRFXZCRRVGT-NRFANRHFSA-N 439.475 4.568 0 40 IJAB CCc1ccc(N(C(=O)Cn2c(=O)cnc3ccccc32)c2nc3ccccc3s2)cc1 21335217 HBAPWLKGBDLWLH-UHFFFAOYSA-N 440.528 4.934 0 40 IJAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 21336865 XXBXDLLVJPYBJY-OAHLLOKOSA-N 436.924 4.708 0 40 IJAB Cc1cccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1C 22362302 KMKDJOGHNAITGT-XMMPIXPASA-N 448.588 4.693 0 40 IJAB O=C(COc1ccc(-c2ccccc2)cc1Cl)NCc1ccccc1Cn1ccnc1 25666153 ZLLXAEMWALLORH-UHFFFAOYSA-N 431.923 4.947 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc4cc(OC)ccc4nc3C)n2)c1 29770154 FSKPEJVPAREWDP-UHFFFAOYSA-N 435.505 4.945 0 40 IJAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc2ccccc2c1 32126486 GORKTGDQLILAAR-UHFFFAOYSA-N 429.505 4.640 0 40 IJAB Nc1nc(SCC(=O)Nc2ccc(F)c(F)c2F)nc2sc3c(c12)CCCCC3 32945315 JXHBIYMMPJURFA-UHFFFAOYSA-N 438.500 4.691 0 40 IJAB CN(C)C(=O)c1cccc(CNC(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)c1 48235415 JZYBCLRLFNUOQA-UHFFFAOYSA-N 426.536 4.618 0 40 IJAB CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 57316861 RBAVKKJXBTZHCW-UHFFFAOYSA-N 437.584 4.522 0 40 IJAB Nn1c(SCc2ccccc2F)nnc1-n1nc(-c2ccccc2)cc1-c1ccccc1 59596653 YBMORPUTXUKFOQ-UHFFFAOYSA-N 442.523 4.943 0 40 IJAB CCN(c1ccsc1C(=O)N1CCCC[C@H]1C)S(=O)(=O)c1ccc(Cl)cc1 67245661 RDEJMVGCQPJXEW-CQSZACIVSA-N 426.991 4.631 0 40 IJAB CN1c2cc(Cl)ccc2-c2nc(SCc3cccc(Cl)c3)ncc2S1(=O)=O 67260218 AEKUCQLSGYMCQL-UHFFFAOYSA-N 438.361 4.881 0 40 IJAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2ccccn2)cc1Cl 67293640 BVKVVUGVNHOURZ-RWEWTDSWSA-N 435.867 4.983 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2cccc(C)c2)CC1 72345287 UFHAVQCGTHYECG-UHFFFAOYSA-N 440.587 4.802 0 40 IJAB CN1CCCc2cc(C(=O)N3CCC[C@H](c4ccc(Nc5ccccn5)cn4)C3)ccc21 72353504 AKPFSKWHKXHTOD-NRFANRHFSA-N 427.552 4.622 0 40 IJAB CCc1ccccc1N/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21 102995453 IVXGPQMXOGLNSW-KGENOOAVSA-N 426.472 4.613 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)no1 104285723 ABBPCCBPWMFGAM-SSZFMOIBSA-N 443.459 4.797 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)COc1cc(C)c(Br)c(C)c1)CC(C)(C)O2 218844129 AQXLYILXNRCLPG-GOSISDBHSA-N 448.357 4.872 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682678 OMPMRLYOLVCYQY-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 222780048 QDIRNRAACZEKQL-GOSISDBHSA-N 430.589 4.699 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1 223084046 XOCOEQGRMXVNKM-RUZDIDTESA-N 446.616 4.863 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 223226130 DLVVURAXTNSDHW-VWLOTQADSA-N 446.616 4.863 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223282337 SQMJBWSPWNJMMR-GOSISDBHSA-N 427.759 4.743 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 223747294 PBBZMYAZAWZKHU-NRFANRHFSA-N 430.976 4.751 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 223845406 PSCHGTFJBVPTTL-MRXNPFEDSA-N 436.980 4.905 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(C)C 223998865 UAOSMYRODPGNOS-OAQYLSRUSA-N 428.579 4.984 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1S(=O)(=O)N1CCCCC1 224022104 YQSZTOXSDQADOC-UHFFFAOYSA-N 434.561 4.674 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC3CCCCCC3)cc2)cc1 224182826 VFLZMPSEKZRZHJ-UHFFFAOYSA-N 444.597 4.611 0 40 IJAB CCOc1cccc(NC(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)c1 224335431 SATHBXUSONIGKF-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)cc2I)cc1 225022308 QZPWNXUJYVPFEQ-UHFFFAOYSA-N 437.277 4.809 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 225155491 CPQMCSXGLGUNPD-RTBURBONSA-N 430.976 4.831 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 225231837 ZUFCZIYOFVLLLG-VQTJNVASSA-N 428.548 4.625 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 225272209 FZCHWNWAQPFAGD-HSZRJFAPSA-N 428.548 4.627 0 40 IJAB Cc1cc(NC(=S)NCCSCc2ccc(Cl)cc2)ccc1N1CCCC1=O 225304033 OIIDBDOMPZQMEM-UHFFFAOYSA-N 434.030 4.995 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225547639 KFZQTBKCUVROMK-LJQANCHMSA-N 430.976 4.749 0 40 IJAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccccc3)n2)CC1 225927938 DJYDXOXVKXNIAN-UHFFFAOYSA-N 433.581 4.992 0 40 IJAB Cc1nc2cc([C@H]3CCCN3C3CCCCC3)nn2c(C)c1CCC(=O)NC1CCCC1 257295478 QYLIBFGTVIXMPO-XMMPIXPASA-N 437.632 4.807 0 40 IJAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccc(C)cc1)[C@H](C)c1ccccc1 257311941 ULRZVTDEWNTHBR-LJQANCHMSA-N 433.504 4.871 0 40 IJAB O=C(NCCCN1CCCc2ccccc21)[C@H]1CCCN(Cc2ccccc2Cl)C1 260511927 SZEYBJUGBGQYNT-QFIPXVFZSA-N 426.004 4.511 0 40 IJAB C[C@@]1(O)CCN(Cc2ccccc2Cl)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 514289644 AKJNAGHMDGBXSU-SONWIMMPSA-N 426.988 4.713 0 40 IJAB biogenic,in-vitro Cc1cc2c(cc1NC(=O)N[C@H](Cn1cnc3ccccc31)c1ccc(F)cc1)OCO2 565558822 KNPWRNAECSCDHE-HXUWFJFHSA-N 432.455 4.776 0 40 IJAB O=C(C[C@@H]1Cn2c(nc3ccccc32)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 1548338278 ZIDPYKDMGZFDES-GOSISDBHSA-N 444.922 4.882 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)C(F)(F)F 800087 YJWXQYTWKYZVNV-LJQANCHMSA-N 438.515 4.872 0 40 IJAB Cc1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 830899 ONWPCEKSYNDPFW-UHFFFAOYSA-N 437.087 4.879 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 846513 VTEWTLHAOXSWSU-HXUWFJFHSA-N 438.405 4.551 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1C 900198 LZMIFLYRSMIYFQ-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C=O)c2cc(Br)ccc21 1015543 UFWJIHZDZGUQTC-CYBMUJFWSA-N 429.289 4.723 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1C 1017573 UZFTWKZDFZJEEL-SNVBAGLBSA-N 429.567 4.523 0 40 IJAB Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)NC[C@@H]3CCCO3)c2c1 2315742 LNPUXSQEXOHBJC-KRWDZBQOSA-N 425.326 4.882 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 2387202 BDBXPHMVMJUBET-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)C(C)C)nn21 2418945 WBWVYYMMZUBWRH-QZTJIDSGSA-N 425.920 4.681 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(C(F)(F)F)cc1 8640530 BCRPDLGRAZGLEK-UHFFFAOYSA-N 439.484 4.613 0 40 IJAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCc3ccccc3)CC2=O)c1 8758535 PAFLPHFLQUYCRZ-HXUWFJFHSA-N 441.531 4.817 0 40 IJAB COC(=O)c1ccc(Cn2c([C@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)cc1 8826109 DJEGMCNRBDPXTH-SFHVURJKSA-N 427.504 4.671 0 40 IJAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc(I)cc1 8935246 ZOVPIKHRRWNCTP-AUWJEWJLSA-N 444.055 4.943 0 40 IJAB CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3cccc(C)c3)ccc21 8990181 DBKILLZRFYRLFR-UHFFFAOYSA-N 447.564 4.773 0 40 IJAB O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 9058188 DCLZGJLNFMQEMH-UHFFFAOYSA-N 444.560 4.593 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 9262264 SGYHKZXNKFXPTE-VBEHJTROSA-N 431.897 4.517 0 40 IJAB O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)Nc1ccc(C(F)(F)F)cc1 9414962 UDOZWTFUWWKRSO-UHFFFAOYSA-N 447.417 4.680 0 40 IJAB COc1cccc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)c1 9540773 ZAJOCNYRAWQCLB-XMMPIXPASA-N 440.503 4.548 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N[C@@H](c2ccccc2)c2cccs2)c1 9580428 QIUMSRDWUJNJBT-OFVILXPXSA-N 436.577 4.808 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)/C=C/c4ccc(Cl)cc4)c3)nn12 10010298 YEOKBJOTOFYIEF-IZZDOVSWSA-N 439.928 4.729 0 40 IJAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(CSc2ccccc2)cc1 10314858 RXHJORMGJAHQLA-UHFFFAOYSA-N 426.563 4.911 0 40 IJAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CCc3ccccc32)cc1 10449225 HDPUARPGIDEJJC-UHFFFAOYSA-N 440.952 4.509 0 40 IJAB CC(=O)Nc1cccc(NC(=O)Cc2csc(-c3ccc(OC(F)(F)F)cc3)n2)c1 11865777 BXYUWBBTGWLUGD-UHFFFAOYSA-N 435.427 4.848 0 40 IJAB COc1ccc(C[C@@H](C)NC(=O)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1 12401826 IIABEDGOGRNQMW-GOSISDBHSA-N 426.516 4.784 0 40 IJAB COc1ccccc1-n1c(SCc2cc(-c3ccco3)on2)nnc1N1CCCCC1 12532893 OVJQOOPEBIYCNE-UHFFFAOYSA-N 437.525 4.807 0 40 IJAB Cc1cc(C)c2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(C)c2c1 12537414 QHKSUZAXLHIZDM-UHFFFAOYSA-N 446.576 4.689 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc2c(c1)OC1(CCCC1)O2 12568148 GPBHSEOXFXVILD-UHFFFAOYSA-N 427.457 4.648 0 40 IJAB CCN(CC(=O)NC(C)(C)C)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 12568337 REBZWAXYVFBZNP-UHFFFAOYSA-N 438.959 4.570 0 40 IJAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)[C@@H]1C 12653045 HEFBWWKAIOBIEH-SPYBWZPUSA-N 449.473 4.942 0 40 IJAB Cc1c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)sc2nc3n(c(=O)c12)CCC3 12877780 CDWWNTXRMLXNJZ-UHFFFAOYSA-N 449.507 4.574 0 40 IJAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc1Br 12943219 CCKSXHXSPCCOLD-UHFFFAOYSA-N 431.311 4.768 0 40 IJAB Cc1nc(SCC(=O)Nc2sccc2C(N)=O)c2cc(-c3ccccc3)sc2n1 13117380 FABOFDKZELODQH-UHFFFAOYSA-N 440.575 4.558 0 40 IJAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N1CCc2ccccc2C1 13625387 KQHMTXHMECGESC-QUCCMNQESA-N 426.442 4.742 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccccc1 13811082 XQPYJQKPUOHFLY-QHAWAJNXSA-N 438.405 4.757 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nc3ccccc3o2)cc1 14128619 HLGIIEAINXJJPY-UHFFFAOYSA-N 433.489 4.820 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C)cc1C 14155872 WEQVGDBFYXUFHK-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB CC(=O)NCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)s1 14161942 VWNGHZDSSUNTKE-UHFFFAOYSA-N 436.942 4.631 0 40 IJAB O=C(Cn1cnc2ccsc2c1=O)c1ccc(-c2ccc(Br)cc2)cc1 14702944 LTSXSEYILHAJHR-UHFFFAOYSA-N 425.307 4.770 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(Cl)ccc1Cl 15316720 OIYKWDVLZOZVSS-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCCC2)sc2c1CCCC2 15946871 RETMGWYCAKFTTB-UHFFFAOYSA-N 441.597 4.702 0 40 IJAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cccc(Br)c2)cc1 17103053 YLKXHDRBFCPUPX-UHFFFAOYSA-N 439.309 4.868 0 40 IJAB CCN(C(=O)c1cnn(C)c1)[C@H]1CCO[C@@H](c2ccc(-c3cc(F)cc(F)c3)cc2)C1 19711996 XVKGXSHGBZFNPJ-XZOQPEGZSA-N 425.479 4.748 0 40 IJAB COc1cccc([C@@H](c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)c1 20192825 IEPHPOYNOLLKGA-SANMLTNESA-N 427.548 4.891 0 40 IJAB CC(C)c1ccc(-c2nc(CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)cs2)cc1 21624958 WRJLHXZZXYMEBH-CQSZACIVSA-N 449.623 4.586 0 40 IJAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)c1nc2ccccc2c(=O)[nH]1 22239589 KLXLOWJVDNCILE-FUHWJXTLSA-N 432.549 4.819 0 40 IJAB CCOc1c(Br)cc(Cl)cc1NC(=O)C[C@@H](NC(C)=O)c1cccs1 22312618 RSZSTZBPZFIKEU-CYBMUJFWSA-N 445.766 4.769 0 40 IJAB CN(C(=O)CSc1ncnc2sccc12)[C@]1(c2ccccc2Cl)CCCCC1=O 24971735 BZDZYJQPLIPXLC-NRFANRHFSA-N 445.997 4.934 0 40 IJAB Cc1nc(COc2ccc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)cc2)no1 25469676 BKLZUUJHACJISQ-UHFFFAOYSA-N 434.477 4.523 0 40 IJAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)cc1 31903471 SFUBBJNJHWJHEO-OAQYLSRUSA-N 444.579 4.522 0 40 IJAB Cc1ncc(NC(=O)COc2ccc(F)cc2)n1-c1nc(-c2ccc(F)cc2)cs1 32615917 UFOJXQAZYVQEKR-UHFFFAOYSA-N 426.448 4.600 0 40 IJAB Cc1ccc(C)c(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)c1 33068182 BMCIWENDGJEDBI-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1cc(-c2ccc(F)cc2)n[nH]1 38486324 NYBLEHGVPBNCOR-UHFFFAOYSA-N 428.471 4.525 0 40 IJAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 39587445 NSBMVPKMNKEJRC-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cc(=O)n2o1 41089732 GKQPGHXOVOFRHN-UHFFFAOYSA-N 425.897 4.794 0 40 IJAB COCCn1c(-c2ccncc2)nn(CN(Cc2ccccc2)Cc2ccccc2)c1=S 57556837 KQSOWWBBQSSEPQ-UHFFFAOYSA-N 445.592 4.782 0 40 IJAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1C1CCCC1 57584850 XXXFONKVVLABDK-XMMPIXPASA-N 442.567 4.550 0 40 IJAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cncc(Br)c1 60389054 BFTYOYQSTXDDRK-UHFFFAOYSA-N 435.709 4.598 0 40 IJAB COc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)c(OC)c1 67289691 DACXWBWMQGAVHT-UHFFFAOYSA-N 448.548 4.761 0 40 IJAB COc1ccc(Cn2c(SCCOc3ccc(F)cc3)nc3ccsc3c2=O)cc1 71327619 TWDHPZHCZVGATM-UHFFFAOYSA-N 442.537 4.825 0 40 IJAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[nH]n1 72331268 OOAPFOSWQMGKED-UHFFFAOYSA-N 438.959 4.871 0 40 IJAB Cc1c(C)n(C2CCCCC2)c2ncnc(OC3CCN(C(=O)c4cccnc4)CC3)c12 72335997 MRQHYNWSJOQXNV-UHFFFAOYSA-N 433.556 4.632 0 40 IJAB COc1ccccc1OCCc1cc([C@H]2CCN(Cc3cn(C)c4ccc(F)cc34)C2)n[nH]1 72371727 KGTNUBXYURYESP-SFHVURJKSA-N 448.542 4.660 0 40 IJAB Cc1ccc(OCCc2nnc(NC(=O)c3ccccc3Br)s2)cc1C 95116434 JBGFRXUMLXDHSQ-UHFFFAOYSA-N 432.343 4.791 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 220441298 CASKPFUARQIZPA-HUUCEWRRSA-N 443.396 4.642 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222445491 VCNQBXMWCAUXKX-QFIPXVFZSA-N 445.003 4.976 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 222943690 NGMVKOKSLSONFF-QHCPKHFHSA-N 426.626 4.603 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(C)cc2)o1 223003453 BRMVZPSSGRGGLZ-SFTDATJTSA-N 425.579 4.753 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 223122240 CRCSQMINBBUCHU-SANMLTNESA-N 428.576 4.622 0 40 IJAB CN([C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1)S(C)(=O)=O 223206919 YLTRIMMRMMYKFS-JOCHJYFZSA-N 440.590 4.550 0 40 IJAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n(-c2ccccc2)c1C 223327987 KDYJOLPFDJPXCL-TUSQITKMSA-N 446.620 4.949 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)o1 223402758 TZGRCQVHOSFXAU-UHFFFAOYSA-N 426.538 4.532 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223439928 KKQCPJKOEFPWHF-AREMUKBSSA-N 446.566 4.761 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1 224408903 PIZVIKWAXAJNMU-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1C 224835737 FNYOGHQXTPZKJO-DHIUTWEWSA-N 436.581 4.714 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 225150912 HZGLTNDYGSJUPS-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 225225573 JQFYXHXYXBWPSF-OAQYLSRUSA-N 433.017 4.907 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 225387741 JFIOAYCANYUMNM-QHCPKHFHSA-N 440.584 4.531 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 225659819 GBRCBEZKJBFASW-DENIHFKCSA-N 428.548 4.543 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 225669545 YBLUDUYZSHUUMX-IBGZPJMESA-N 430.976 4.689 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225796694 TVFGOPFUOJQXMQ-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB Cc1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225975020 BPZDTCMQVVQDFN-UHFFFAOYSA-N 430.021 4.837 0 40 IJAB Cc1cnccc1C(=O)N1CCC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C(C)C)N3)C1 253602092 HUCPIERWMFBEBL-IEZWGBDMSA-N 435.494 4.550 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260912532 BARRZFDPNJPXQX-AOMKIAJQSA-N 449.016 4.641 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)ccc1C)S(C)(=O)=O 260922458 GSZSBTZFSKTXFD-AUSIDOKSSA-N 442.625 4.604 0 40 IJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 408568265 SVGKBPRXDUAVEF-OAHLLOKOSA-N 425.941 4.784 0 40 IJAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)c1 408629949 LAKYBDGOPLGNMH-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB COc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2=O)c(OC)c1 408688913 XFAQRQBMFNBPSN-OAHLLOKOSA-N 430.460 4.595 0 40 IJAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)oc12 408701712 DHDVDNDVVPSHTH-UHFFFAOYSA-N 436.489 4.803 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 408736758 HDLAUURMVBLJDE-VWLOTQADSA-N 446.547 4.628 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C)c2)N[C@H]1c1ccc(OC)cc1OC 408994012 YBFPNDQVFASYPU-QFIPXVFZSA-N 440.565 4.783 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccc(F)cc2)cc1 409058486 OZGGRQWKFSFETQ-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB CCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccccc2Cl)OC1=O 409190608 STVKVUYGQLDEFZ-GDNBJRDFSA-N 434.673 4.762 0 40 IJAB COc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C1=O 409210343 KHVDTGZKHWXAKT-CHHVJCJISA-N 445.368 4.684 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3sc(C)c(C)c3c2=O)cc1 409216702 KGNFNLCJBOEGKQ-OAHLLOKOSA-N 441.622 4.866 0 40 IJAB CS(=O)(=O)c1cccc([C@H](NC(=O)c2cccc3[nH]ccc23)c2ccc(Cl)cc2)c1 530859567 AGNAIPAJIXESGC-JOCHJYFZSA-N 438.936 4.744 0 40 IJAB Cc1ccc2nccc(N3CCC(c4ccnc(-c5noc(C(F)(F)F)n5)c4)CC3)c2n1 585267160 KRYGTRHEYRVFRO-UHFFFAOYSA-N 440.429 4.786 0 40 IJAB CN1CCCCN(C(=O)C2CCC(F)(F)CC2)CCCOc2ccc(Cl)cc2C1=O 643557973 CMOHPPBPQLYYRK-UHFFFAOYSA-N 442.934 4.629 0 40 IJAB O=C([C@H]1CCCN(c2ccccc2)C1=O)N1CC[C@@](F)(c2cccc(C(F)(F)F)c2)C1 1634784297 DPELJRWVRQYBCY-KNQAVFIVSA-N 434.433 4.546 0 40 IJAB Cc1cnc(Nc2cccc([C@H]3CCCN(S(=O)(=O)c4ccc(C)c(F)c4)C3)n2)s1 2037834763 KZRIEHQJMAWQQY-INIZCTEOSA-N 446.573 4.606 0 40 IJAB Cc1sc2nc(CN(CCc3ccccc3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C 1358989 PWXSFNJBBQOLEL-UHFFFAOYSA-N 438.597 4.688 0 40 IJAB CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1ccccc1OCc1ccccc1 2797000 ZOSJMCRDHYFXOE-UHFFFAOYSA-N 449.547 4.967 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2 3216601 NKDBUAVQFSBHRH-UHFFFAOYSA-N 438.911 4.880 0 40 IJAB CC(C)(C)c1csc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 3353113 JXCILWRXIRZKDU-UHFFFAOYSA-N 442.006 4.521 0 40 IJAB CC(=O)c1sc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)nc1C 3425806 KWDLSRKKONXKAM-UHFFFAOYSA-N 448.500 4.900 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1ccccc1C(F)(F)F 3435878 KXZLPUZMTAJUTN-UHFFFAOYSA-N 428.366 4.939 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)c1ccc(O)cc1O 3436499 XZKYNFLCDOWXRO-UHFFFAOYSA-N 430.913 4.551 0 40 IJAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCc2ccccc2)c1 4186541 QWVWJWRTHXHNER-UHFFFAOYSA-N 428.561 4.575 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 8778401 YPIYWTSCSAXDJS-OAHLLOKOSA-N 427.957 4.532 0 40 IJAB COc1ccccc1C(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2C)c2ccc(Cl)cc21 8922638 OCDOEEVDRSDHNW-VWLOTQADSA-N 435.907 4.664 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)NC3CCCCC3)C3CCCCC3)n2)cc1OC 9031585 AGKXRQCADXBVLA-UHFFFAOYSA-N 442.560 4.931 0 40 IJAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NCCCN3CCCCCC3=O)cc12 9127959 WBPNQTNZAZSXDT-UHFFFAOYSA-N 444.988 4.571 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)S2 9239586 YLLZWUCKHBEVRG-YADHBBJMSA-N 435.597 4.808 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(C)cc1C)S2 9239619 KZXHVGWJMLBBRF-FGZHOGPDSA-N 435.597 4.808 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2c(F)cccc2Cl)NC(=O)N1 9372948 ZYERPMZJGPKZGU-MRXNPFEDSA-N 427.785 4.765 0 40 IJAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)ccc21 9446442 QUDZZTJDCOVEGZ-UHFFFAOYSA-N 449.557 4.538 0 40 IJAB COc1cc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc(OC)c1OC 9465339 NARKECZILQCJMI-UHFFFAOYSA-N 429.476 4.817 0 40 IJAB COc1ccc(CN(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 9476727 MWRUHBBKUMXXML-IBGZPJMESA-N 425.579 4.628 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1cccs1 9545500 IBQUZVPTZHIDRB-INIZCTEOSA-N 430.599 4.599 0 40 IJAB O=C(CCc1ccccc1)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1 9569274 VGBPPSUEPVKBEZ-UHFFFAOYSA-N 438.524 4.539 0 40 IJAB Cc1cccc2sc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)nc12 9632274 XMDLAFMUFNVRJJ-UHFFFAOYSA-N 449.985 4.685 0 40 IJAB CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1cccc(Cl)c1 9822541 AHAISCAQXWSWJK-CYBMUJFWSA-N 446.960 4.713 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)o1 9871286 CUGQVUNXEFWFMJ-UHFFFAOYSA-N 426.523 4.703 0 40 IJAB O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccccc1I 9892033 UQMHENNXBALVDQ-UHFFFAOYSA-N 426.685 4.797 0 40 IJAB O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc(Cl)ccc1Cl 9892156 GLSHCAAWQZDMGD-UHFFFAOYSA-N 444.771 4.610 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)c(OC)c1 10027626 CHNCVMBNPRGURH-HSZRJFAPSA-N 436.508 4.865 0 40 IJAB c1ccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)nc(N3CCOCC3)n2)cc1 12235205 DYBXBXCJQHWXEI-UHFFFAOYSA-N 440.507 4.988 0 40 IJAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NC[C@H]3CCCO3)o2)c1 12419169 WZOXVWHPLLCSSX-QGZVFWFLSA-N 432.929 4.727 0 40 IJAB Cc1ccc(-c2csc(N3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)n2)cc1 12878702 DEBCKVQAURMWLD-UHFFFAOYSA-N 436.625 4.919 0 40 IJAB CN(CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1nc2ccccc2s1 12983451 WHFMHLLKSXASDT-UHFFFAOYSA-N 436.606 4.744 0 40 IJAB C[C@H]1CCCN(C(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)C1 12987892 GXEOWHZEJFBVKS-GJZGRUSLSA-N 434.993 4.585 0 40 IJAB Cc1cccc(N(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13494327 YEJIEUDYRKWDFS-QFIPXVFZSA-N 434.565 4.684 0 40 IJAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499273 XYEAINNZBUVRGI-JOCHJYFZSA-N 436.604 4.864 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 14024214 QORZVPFADBVLRA-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cccc3cccnc23)cc1 14116733 LGXYJKGYNIMZHJ-UHFFFAOYSA-N 427.460 4.513 0 40 IJAB Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)c(Br)c1 15659662 LBKSJFPSXZLZHD-UHFFFAOYSA-N 427.327 4.869 0 40 IJAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)cc3)n2)cc1 16846561 YCRJBADXQIGJRW-UHFFFAOYSA-N 429.498 4.738 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1 17097522 WWPPJBNIHGTSTJ-UHFFFAOYSA-N 431.517 4.616 0 40 IJAB Cc1ccc([C@H](C)C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)C2)cc1 19135889 YKJGODAWEMRBOW-FRYIKTPZSA-N 434.506 4.830 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2csc(C)c2)C1 19528985 QDPFHWFAHDVYJR-SANMLTNESA-N 432.589 4.935 0 40 IJAB COc1cccc(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)c1 19690436 RFCQNJMGCYALGZ-OAQYLSRUSA-N 436.943 4.849 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CC[C@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)cc1 19694931 YFAKVJWTGJBMBI-FQEVSTJZSA-N 446.570 4.951 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)C1 19707001 JTYMSDBWBWQQMY-FQEVSTJZSA-N 447.608 4.523 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1C 19932522 VZGFFOVZELNVBF-RUZDIDTESA-N 448.588 4.693 0 40 IJAB O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccco1 20894821 NKRMDYWQNULXDE-UHFFFAOYSA-N 435.530 4.823 0 40 IJAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1nc(CN2CCCCC2)cs1 21135181 DLDVEDFFEXNEQO-UHFFFAOYSA-N 446.573 4.864 0 40 IJAB C[C@@H](Nc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12)c1ccccn1 24001793 CSJNEDMUZWUSMS-OAHLLOKOSA-N 437.594 4.820 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCC[C@@H]3c3nnc4ccccn34)c3c(C)noc3n2)s1 25065221 NWGOWDNJBZCGOY-QGZVFWFLSA-N 444.520 4.588 0 40 IJAB CCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 26121329 AVXWZLLZATYZAH-UHFFFAOYSA-N 440.975 4.959 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)ccc1C 30847182 SDKWIQMSPMCCNU-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc2c(c1)OCCCO2 32716932 LXXQCTKNAHDTEI-UHFFFAOYSA-N 439.515 4.973 0 40 IJAB COc1ccccc1NC(=O)CCn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 32870690 IBWCIUSLEFAGMH-UHFFFAOYSA-N 439.924 4.816 0 40 IJAB CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35898024 NYGGRSQZLHLJPK-JFRXWTBNSA-N 439.533 4.752 0 40 IJAB CCn1ncc([C@H](C)NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c1C 36615910 RQLHGXNFSAJSNX-HNNXBMFYSA-N 428.540 4.622 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c(OC)c1 57313692 QZIZDUGOGSHTHB-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCc1ccc(Cl)cc1 57487328 LHDSWIYVCZNUHX-UHFFFAOYSA-N 427.291 4.828 0 40 IJAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1ccc(C(F)(F)F)cc1 67299293 FEGFHJYDSZNOAG-MEFGMAGPSA-N 428.366 4.913 0 40 IJAB O=C(O)[C@@]12C[C@@H](Nc3[nH]nc(-c4ccc(Br)cc4)c31)c1cc(Cl)ccc1O2 72332295 IKEGEUXBWOZEID-BFUOFWGJSA-N 446.688 4.722 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)CCCc1ccccn1 72370684 CPWGTQAIYPQIOC-HXUWFJFHSA-N 449.620 4.993 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCCc1nc2ccccc2[nH]1 96116994 VDTPSZQAICDHIM-INIZCTEOSA-N 432.351 4.740 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2c[nH]nc2-c2ccc(F)cc2)S1 96117228 GEKRGMOLZUIUON-BEFAXECRSA-N 441.532 4.722 0 40 IJAB COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 100943473 UXQUZXKOZPXCFG-VJBWXMMDSA-N 448.906 4.708 0 40 IJAB CCOC(=O)c1ccc(N2CC(O)=C(c3nc(-c4ccc(OC)cc4)cs3)C2=N)cc1 102731262 XPLZZYPOOHQQLX-UHFFFAOYSA-N 435.505 4.762 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]1[C@H]2C 118936281 IVURHZJIYJKPLX-HXGNNKBMSA-N 432.645 4.765 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220665589 BTQPIHYRACTJGF-GOSISDBHSA-N 445.368 4.575 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222439587 LALOTIQGBKULRR-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB Cc1cccc(N(CCCC(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1C 222636877 XDSCOTKNCCWZIH-QFIPXVFZSA-N 430.614 4.753 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 222821739 KPNUTVNJPPBFGM-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 222901194 GNMKUPOBRHFYGW-QFIPXVFZSA-N 447.044 4.948 0 40 IJAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC(C)C)o2)c1 222946943 FNGAMRIFSANIDJ-FCHUYYIVSA-N 435.549 4.757 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(C)cc1 223967681 FJBRYUOZAQHZBE-JOCHJYFZSA-N 426.513 4.816 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1S(=O)(=O)N1CCCC1 224023331 DYDAFIVFFTZZRU-UHFFFAOYSA-N 434.517 4.931 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224484955 JEKNJAIXQZYOIX-SFHVURJKSA-N 433.017 4.664 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225210583 ILFIPYXMFLUZFK-HOTGVXAUSA-N 436.980 4.903 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 225406759 JRODIMYTYSROGZ-PMACEKPBSA-N 448.563 4.559 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225553748 HXWJCAZRCWOWND-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225568879 OVPCDHKYABHVJH-SFHVURJKSA-N 438.955 4.814 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 225750507 XCXJJJIVXZWNBG-XXBNENTESA-N 442.625 4.818 0 40 IJAB O=c1c(=Cc2ccc(-c3ccc(Cl)cc3)o2)sc2nc(/C=C/c3ccccc3)nn12 254834702 GXBBOHONSYDFSX-BPJVLKSPSA-N 431.904 4.783 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3cnccc23)C1)C1(c2ccc(F)cc2)CCCC1 257323464 WKGKQCYGZQCGNY-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 409003688 JUAMIEMQDGZUOY-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409232538 QUHYFCCPOZJPDD-GZTJUZNOSA-N 449.732 4.984 0 40 IJAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 409338498 KXWAXEVWWJUMSJ-UHFFFAOYSA-N 448.548 4.595 0 40 IJAB O=C(NC[C@@H]1CCOc2ccccc21)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 518723693 LRTDSOLTPVPLOO-CVDCTZTESA-N 444.510 4.782 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccccc3F)cc2)cc1 630756 UWYIPYJCBVLFLY-UHFFFAOYSA-N 440.540 4.854 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)cc1OC 843538 QPORURBHTOPERQ-JWQCQUIFSA-N 438.487 4.508 0 40 IJAB O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2 905760 RKCQTGNBQGQJKI-UHFFFAOYSA-N 429.501 4.799 0 40 IJAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cccc(Br)c1 1092542 FSXIBTQERIXXJV-LIKPIUCQSA-N 430.301 4.846 0 40 IJAB COc1cc(/C=C(/Sc2nc(C)n[nH]2)C(=O)O)ccc1OCc1ccccc1Cl 1272603 PSTKUBVASLWVKF-VCHYOVAHSA-N 431.901 4.572 0 40 IJAB Cc1cccc(C(=O)N(CCc2ccc(Cl)cc2)Cc2nc3ccccc3c(=O)[nH]2)c1 1359024 LHBHUECKOXUOCM-UHFFFAOYSA-N 431.923 4.770 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3ccccc3F)cc2c1 1366837 BGZJMHCSCAXDDK-UHFFFAOYSA-N 430.479 4.561 0 40 IJAB CCOC(=O)c1c2n(c3cc(Br)c(OC)cc13)CCN(c1ccccc1)C2 1435477 DBRYJNVVYGUAEO-UHFFFAOYSA-N 429.314 4.609 0 40 IJAB CC(C)Cn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2244863 XUXVMKYNORRURA-UHFFFAOYSA-N 449.363 4.962 0 40 IJAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 2327434 QSXQMDGOGPUQAX-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1OC 2582989 QKYOXZRPCWHQIE-UHFFFAOYSA-N 449.459 4.772 0 40 IJAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 2624029 FHWFCEXJIVSBRW-UHFFFAOYSA-N 432.524 4.824 0 40 IJAB CCc1nnc(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)s1 3459422 TWGBCQPELACIAT-UHFFFAOYSA-N 448.342 4.703 0 40 IJAB OC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1 6498801 KLOFWVXDZNQGSU-UHFFFAOYSA-N 430.405 4.757 0 40 IJAB CCOc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1 9097292 OZSYTWKMNYAWBT-UHFFFAOYSA-N 444.531 4.640 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)c3ccc(Br)s3)o2)c1 9120412 RVSUVBYAEJQOSW-UHFFFAOYSA-N 425.329 4.756 0 40 IJAB Cc1ccc2c(Cl)c(C(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)sc2c1 9291681 KPIJDFSSSFWGNN-MRXNPFEDSA-N 433.982 4.693 0 40 IJAB Cc1cccc(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1C 9317716 JMRXQHUQADBUNM-LJQANCHMSA-N 431.565 4.644 0 40 IJAB O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1ccc(Cl)cc1 9371650 WTDVJCBHMXNHPX-OAQYLSRUSA-N 439.870 4.959 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 9466315 DCAYNKPAQCXEQL-KRWDZBQOSA-N 449.605 4.684 0 40 IJAB FC(F)Oc1ccc(Br)cc1CNCc1ccc(CN2CCCC2)cc1 9534496 UGDIQOZDOJHDNE-UHFFFAOYSA-N 425.317 4.936 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9635184 VINWMHCXHCGYBX-UHFFFAOYSA-N 432.364 4.742 0 40 IJAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1 9752401 BJLHTSFBBWSNCT-UHFFFAOYSA-N 449.532 4.997 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2NC1=O 9783181 ILRDFALZILBKPH-OAHLLOKOSA-N 442.450 4.650 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)N1c2ccccc2OC[C@@H]1c1ccccc1 9867283 CKGDTFQRBSHOAB-OAQYLSRUSA-N 446.507 4.665 0 40 IJAB O=C(CSc1ccc(NC(=O)c2cccs2)nn1)Nc1cccc(C(F)(F)F)c1 11739375 YEISOYSOLQEBLZ-UHFFFAOYSA-N 438.456 4.540 0 40 IJAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(S(=O)(=O)N2CCCC2)c1 12421526 NQQJQWNZLXKSFM-UHFFFAOYSA-N 447.969 4.500 0 40 IJAB Cn1ccnc1[C@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)c1cccc(F)c1 12604028 SUJKNAIRZZLGMT-HXUWFJFHSA-N 440.931 4.784 0 40 IJAB O=C(COc1ccc(Br)cc1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12697910 PLXPQFOZRMDMDL-MRXNPFEDSA-N 431.311 4.860 0 40 IJAB CCOC(=O)Nc1ccc2c(COC(=O)CCc3ccc(Cl)cc3)cc(=O)oc2c1 12951606 GNQMPTWQMUFGHE-UHFFFAOYSA-N 429.856 4.691 0 40 IJAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1OC 13027025 LTEJNVOBTQTPIR-XMMPIXPASA-N 448.519 4.744 0 40 IJAB COc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Cl)c1OC(C)C 13096191 VWVFEGPTWHNMCP-UHFFFAOYSA-N 437.367 4.747 0 40 IJAB COc1ccc(-c2cc(NC(=O)CCc3nc(-c4ccccc4)no3)ccc2OC)cc1 13114766 JOWDMKSKQYWLTP-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)Oc1ccccc1Cl 13870855 IKNIHLAYIIOFJX-AWEZNQCLSA-N 446.960 4.831 0 40 IJAB COc1cc([C@H]2S[C@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1F 13995182 NLVHQWOOUXVVJV-ZUOKHONESA-N 427.501 4.608 0 40 IJAB O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1ccccc1SC(F)F 15325797 IBHCOJYHZYJTFI-UHFFFAOYSA-N 441.503 4.982 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)NCC(C)(c3ccccc3)c3ccccc3)ccc12 16966893 ZCOHWDSSQRZCHQ-UHFFFAOYSA-N 427.500 4.603 0 40 IJAB COc1cc2c(cc1NC(=O)CCN1C(=O)[C@H](C)Oc3ccccc31)oc1ccccc12 18230696 BTBMMDKJQJIDKY-HNNXBMFYSA-N 430.460 4.737 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(CCc2ccccc2)C1 19579493 DUACFJUNAGCHQH-NDEPHWFRSA-N 427.592 4.704 0 40 IJAB Cc1ccn2c(CN3CCC[C@@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)c(C)nc2c1 19689762 QBUGKYJFQCWPBH-JOCHJYFZSA-N 444.558 4.950 0 40 IJAB CCOCc1ccc(C(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)cc1 19694230 QSJQTLUDPPUYDK-QHCPKHFHSA-N 444.579 4.766 0 40 IJAB Fc1ccc(-c2nnc(CSc3nnc(-c4ccc(Br)cc4)o3)o2)cc1 19927951 JXYGPENSVXIENU-UHFFFAOYSA-N 433.262 4.981 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 23119122 NFZXTMVOUVKYFI-UHFFFAOYSA-N 438.940 4.796 0 40 IJAB CCc1nc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)cs1 24007927 USLUHTZHOXXDHW-AWEZNQCLSA-N 447.651 4.827 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 24394724 BPMUMUDFYWMNCZ-UHFFFAOYSA-N 438.890 4.960 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)Cc1csc(-c2ccccc2Cl)n1 24395773 XSPZCPGSXSHSPX-UHFFFAOYSA-N 436.968 4.909 0 40 IJAB O=c1ccc2cc(S(=O)(=O)Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2o1 24754227 WFSCWTPVIVVNHW-UHFFFAOYSA-N 438.301 4.598 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1C(=O)N1CCC(C)CC1 26118189 BFLYWBZZXNCILN-UHFFFAOYSA-N 432.611 4.698 0 40 IJAB CCOc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc(F)cc3cccnc23)cc1 31608026 XIFKYSXCAKJREU-UHFFFAOYSA-N 440.496 4.757 0 40 IJAB O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32095978 UFPRGNUAICEILX-FQEVSTJZSA-N 436.314 4.557 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 32910099 LQYKFMRERHPOAI-IBGZPJMESA-N 437.499 4.674 0 40 IJAB CCCCOc1ccc(-c2cc3c(N4CCN(Cc5ccccc5)CC4)nccn3n2)cc1 33266281 LKRDMJUYKBJTDD-UHFFFAOYSA-N 441.579 4.897 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)c1ccccn1 35289668 SHXMHIPTDWPCIM-DEOSSOPVSA-N 441.556 4.843 0 40 IJAB COc1cccc(Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4OC)c(=O)c32)c1 35400366 XSHUURVLSAIVPA-UHFFFAOYSA-N 443.478 4.604 0 40 IJAB CC(C)[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 36403736 DRCBEVFFLLBCGW-SQJMNOBHSA-N 426.532 4.637 0 40 IJAB O=c1c2nc(N3CCCCC3)sc2c(-c2ccco2)nn1Cc1ccc(Cl)cc1 38489196 PXZYMBCPQCLONB-UHFFFAOYSA-N 426.929 4.805 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccccc3OC)cnc2c1-c1cccc(Cl)c1 38829826 OKLSQEJVEMSXQI-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB O=C([C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCN(Cc2ccccc2)CC1 38850752 JUNUOHSAKBQWGL-FQEVSTJZSA-N 446.422 4.550 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(C)c2)c1 46078738 WVDHZMUTKVAGIJ-UHFFFAOYSA-N 427.504 4.799 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cccc(C(=O)N(C)C)c2)[C@@H]2CCc3ccccc32)cc1 48299565 XIKJKXSWRLGDSI-AREMUKBSSA-N 441.575 4.825 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(-n2cc(Br)cn2)cc1 48332393 IJDRFRLXEXNTGV-UHFFFAOYSA-N 427.327 4.517 0 40 IJAB O=C(O)c1ccc2c(=O)n(-c3ccccc3)c(SCc3cc(-c4ccco4)on3)nc2c1 58198247 LRJKEGYLGGFFHE-UHFFFAOYSA-N 445.456 4.624 0 40 IJAB CC(=O)Nc1ccc(Nc2nc3nonc3nc2Nc2cc(Cl)ccc2Cl)cc1 59597097 CFAQSYLLJWCXTB-UHFFFAOYSA-N 430.255 4.765 0 40 IJAB CC(C)c1c(C(=O)NCCc2cc(F)cc(F)c2)cnn1-c1ccc(C(F)(F)F)cn1 60310238 NJLRRXIBDUDZKF-UHFFFAOYSA-N 438.400 4.660 0 40 IJAB CSc1ccc(CNc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1 72328497 ZILNWIPBURDEOH-UHFFFAOYSA-N 427.570 4.897 0 40 IJAB CC(C)C(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3cc4ccccc4o3)CC2)o1 72344932 FLARFIVGWWOCSG-NRFANRHFSA-N 436.556 4.905 0 40 IJAB COc1c(Cl)cc(C(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)cc1Cl 78254009 HFAAIIWYCYRECD-UHFFFAOYSA-N 434.323 4.867 0 40 IJAB Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)NC4(CCCCCCC4)C3=O)cc2)cc1 89637041 ACLZCZNULGCYEE-UHFFFAOYSA-N 435.524 4.761 0 40 IJAB CC1(C)C[C@H](N(Cc2ccccc2)C(=O)c2cc(N3CCOC3=O)ccc2F)C(C)(C)O1 95991727 SPAKVRQOOSQPAK-NRFANRHFSA-N 440.515 4.771 0 40 IJAB Cc1cc(C)c(/C=C/S(=O)(=O)Nc2ccc(I)cc2)c(C)c1 96137051 QTXVFFYFPMNFCP-CMDGGOBGSA-N 427.307 4.629 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)c(F)c4)[C@H]3C2=O)c(C)c1 101223319 MJRFWFVTWDACHE-VJBWXMMDSA-N 434.442 4.633 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2ccc(C)c(C)c2)cc1OC 107963712 WVKITFDBTCBJBE-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB Cc1cccc(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c1C 222989660 SSXZPXZOLMPOOY-FQEVSTJZSA-N 442.625 4.606 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223241448 JULUWKZDBRYZPE-LJQANCHMSA-N 439.408 4.780 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 223896957 PZNPLZHIDZVMLC-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223973883 DRSFTDLREYZNBG-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3F)c(Cl)c2)cc1 224023719 JQVJRVRURPCAII-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 224211959 GKPHPDLQQUXIPR-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224757376 KAJPGAYZTHPGPB-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB O=C(CSCc1ccc(Br)cc1)NCc1ccccc1CN1CCCC1 224759085 KXHVOXWZAWFHNU-UHFFFAOYSA-N 433.415 4.595 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224820864 YQDAJOKTSFDVGD-AREMUKBSSA-N 444.575 4.539 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 225223505 VLYJHHFNUMZJIZ-OAQYLSRUSA-N 430.976 4.669 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1C 225589462 LHRGPFHSMFWEID-SFHVURJKSA-N 432.967 4.892 0 40 IJAB Cc1cccc(Cl)c1CNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1 257201313 AHDAHCSJRXRSMF-CVTNIXEKSA-N 437.971 4.643 0 40 IJAB CCCOc1cc(OC)ccc1-c1ccc(C(=O)NCCO)c(CCc2ccccc2)c1 257201681 AINPUTWUDJZSRG-UHFFFAOYSA-N 433.548 4.658 0 40 IJAB O=C(N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1)C1(c2ccccc2)CCOCC1 257214632 CMRPKQIGJLULTA-OAQYLSRUSA-N 443.547 4.723 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260949470 XFEOOLOLWHAJIT-GOTSBHOMSA-N 446.588 4.517 0 40 IJAB CCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCc1ccc(Cl)c(Cl)c1 408578177 WLRRGEZYPJXIIP-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)cc1Cl 408660599 BCYVJEDVSXAHPG-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(C(F)(F)F)cc1 408700456 GIFIVOMKQVTSMO-UHFFFAOYSA-N 440.487 4.687 0 40 IJAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1 409004028 WHRQFJWOJCHGSA-VWLOTQADSA-N 447.506 4.525 0 40 IJAB Cc1cccc(NC(SCc2ccc3ccccc3c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409370376 PUJLSSSCKVZOLR-UHFFFAOYSA-N 445.544 4.756 0 40 IJAB C=CC(=O)Nc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)c1 1629287706 HNVZAUOYOAIFRE-SANMLTNESA-N 442.515 4.616 0 40 IJAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)N[C@@H](C)c1ccccc1 682901 AYOHVMYHPNGSTK-RYUDHWBXSA-N 427.136 4.856 0 40 IJAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccccc3)[C@H]12 944566 WZXSHYSANSVRRC-ZNMIVQPWSA-N 446.347 4.713 0 40 IJAB CCOc1ccc2nc(NC(=O)[C@@]3(C)CC3(Br)Br)sc2c1 2103043 CKRYBAOGUVGTQB-CYBMUJFWSA-N 434.153 4.530 0 40 IJAB CCCCSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 2104300 LFFKVPPTDCYJOO-OAQYLSRUSA-N 439.928 4.694 0 40 IJAB COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 2363156 CTTVQNNUWJPABR-DNQXCXABSA-N 426.451 4.639 0 40 IJAB CC(C)CC(=O)N[C@H](Nc1cccc(I)c1)C(Cl)(Cl)Cl 3168257 RKTYTSCVIOAHCK-LBPRGKRZSA-N 449.547 4.562 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1ccc(Cl)cc1 3338364 HYBCEZUSLAFYHY-UHFFFAOYSA-N 438.887 4.951 0 40 IJAB CCCN(C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 3350552 FCXTWAGBSXLNMT-LJQANCHMSA-N 438.014 4.672 0 40 IJAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(OCc2ccccc2)cc1 3408341 VAECUGBCWSQTOK-CYBMUJFWSA-N 436.459 4.532 0 40 IJAB CCOc1ccccc1NC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 3438632 MDFFLBAPBNRUMO-UHFFFAOYSA-N 438.549 4.618 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1C 4325375 NMPPDOPRJKCARY-UHFFFAOYSA-N 448.589 4.655 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1 8604926 NQCGDAKHNZHKBA-UHFFFAOYSA-N 445.500 4.823 0 40 IJAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@@H]2CCCCO2)CC1 8727514 FENJWRHDLXXIMV-KRWDZBQOSA-N 443.638 4.988 0 40 IJAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(CN3CCCC3)cc2)s1 9378791 WTAIPEIXESCERN-UHFFFAOYSA-N 439.610 4.917 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1 9464989 KYQFTFAWZQRYGI-QHCPKHFHSA-N 435.911 4.776 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 9572475 WXHIWRFULUXSDC-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB C[C@@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc2c(c1)OCO2 9646971 VMBQZONDEGISBU-CQSZACIVSA-N 440.525 4.891 0 40 IJAB Cc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)cc1 9940792 VTGZVVYATZLLRY-UHFFFAOYSA-N 432.553 4.952 0 40 IJAB O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1F 10166160 QNGFMJDWZQVGQT-UHFFFAOYSA-N 448.438 4.628 0 40 IJAB COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)cc3)s2)cc1 10798668 PEQFVUHSIWBJEX-UHFFFAOYSA-N 446.575 4.696 0 40 IJAB O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O)C1CCCCC1 12376084 TVAFZXIPTZAGHY-JOCHJYFZSA-N 435.490 4.563 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccc(C)c1 12391511 SFJPWUDVGGUJDO-UHFFFAOYSA-N 440.565 4.917 0 40 IJAB CCc1nc(SCC(=O)N(C)Cc2ccsc2)nc(N)c1-c1ccc(Cl)cc1 12552559 JHNLOFBCRNQTGF-UHFFFAOYSA-N 433.002 4.754 0 40 IJAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(OC(F)(F)F)cc1 13150570 FOWDIICDETYYPP-UHFFFAOYSA-N 444.409 4.533 0 40 IJAB COc1ccc2c(c1OC)[C@H](Cc1ccccc1)N1CCc3cc4c(cc3[C@H]1C2)OCO4 13425190 SKWMDAJIQZJZKL-YADHBBJMSA-N 429.516 4.872 0 40 IJAB biogenic COc1ccccc1NC(=O)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCCC1 13568291 YKAMVDSHXAHTJP-UHFFFAOYSA-N 444.539 4.961 0 40 IJAB O=C([C@@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1)N1CCCC1 14071124 BMBYMRZGUHQQTG-FQEVSTJZSA-N 447.585 4.903 0 40 IJAB COc1ccc(-c2nn(CN3C[C@@H](C)O[C@H](C)C3)c(=S)n2C2CCCCC2)cc1OC 14242255 KHTRIMRYJIGPBW-IAGOWNOFSA-N 446.617 4.670 0 40 IJAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCc1ncc(-c2ccccc2Cl)o1 14526335 GAPWKLIUTBIHKH-MRXNPFEDSA-N 435.915 4.728 0 40 IJAB CCN(CC)CCn1c(NC(=O)c2ccc(Br)cc2F)nc2ccccc21 15607235 UZCQVNRHIZHJFR-UHFFFAOYSA-N 433.325 4.532 0 40 IJAB C[C@H](Sc1ncc(-c2cccc(Br)c2)o1)C(=O)NCCc1ccccc1 16843873 NCIFQIVQGPFNLA-AWEZNQCLSA-N 431.355 4.944 0 40 IJAB CCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 18106508 FZZFVPLLCPFSKZ-JOCHJYFZSA-N 439.581 4.696 0 40 IJAB Cc1cnccc1-c1c[nH]nc1[C@@H]1CCCCN1C(=O)COc1ccc(F)c(Cl)c1 19239570 KTDOYSRJTFHFCR-FQEVSTJZSA-N 428.895 4.705 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccs1 19400578 BDSNDCCWSDDRFK-HTAPYJJXSA-N 427.520 4.805 0 40 IJAB CCn1cc([C@H](NC(=O)c2ccc(OC)c(OC)c2)c2ccc(F)cc2)c2ccncc21 19524838 YDLGWSYZDVZRLT-XMMPIXPASA-N 433.483 4.732 0 40 IJAB Cc1ncc(C(=O)Nc2ccccc2)c([C@@H]2CCCN2C(=O)CCc2ccc(Cl)cc2)n1 19767273 GVDPEHHNJBRZQC-QFIPXVFZSA-N 448.954 4.987 0 40 IJAB CCCCN(CCCC)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3 20461523 UYQCSIRTEXHHDE-UHFFFAOYSA-N 439.629 4.971 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OCc1ccccc1)SCC(O)=N2 20715893 LDDLIGAKYJSNGI-JOCHJYFZSA-N 443.532 4.974 0 40 IJAB Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1NC(=O)c1ccco1 23640339 UVVHJUVOZZIPSW-UHFFFAOYSA-N 443.956 4.513 0 40 IJAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1cccc2ccccc12 24607624 ZPXGNFQWOOGQOU-UHFFFAOYSA-N 432.476 4.793 0 40 IJAB CCCc1ccc([C@@H](NC(=O)CN2C(=O)CCOc3ccccc32)c2cccs2)cc1 24648301 MOUDSXWCZIINBD-RUZDIDTESA-N 434.561 4.722 0 40 IJAB COc1ccc(-c2nnn(CSC)c2C(=O)Nc2ccc(C(C)C)cc2)cc1OC 32611826 UMIAFRRMLCVXNE-UHFFFAOYSA-N 426.542 4.659 0 40 IJAB COc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H](C)Oc4ccccc4F)cc3)n2)cc1 32624048 LSDLQRCCGGRBBM-OAHLLOKOSA-N 433.439 4.957 0 40 IJAB O=C(/C=C/c1cc2ccccc2[nH]c1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 32752865 RBRVSKBDPXQBLC-AZUYTJHFSA-N 432.523 4.955 0 40 IJAB CCOc1ccc(NC(=O)c2cc(C)n(C3CCCCC3)c2C)cc1S(=O)(=O)N(C)C 32850727 ODROLYMFMKXKAU-UHFFFAOYSA-N 447.601 4.511 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(C)cc2C)cc1 33595856 JLEWKQJZRVCAPN-UHFFFAOYSA-N 430.614 4.604 0 40 IJAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 33606564 MBGADEGYTQJYQC-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccccc1-c1ccccc1 35310830 BCBTWOQHIVBKBJ-UHFFFAOYSA-N 436.518 4.781 0 40 IJAB COc1ccc(-n2nc(C)c3c(C(=O)N[C@@H]4CCCc5ccccc54)cc(C)nc32)cc1 36615828 PRRXDPZZNISWDE-HSZRJFAPSA-N 426.520 4.853 0 40 IJAB CC(C)CCN(CCC(C)C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O 36859414 ZVCJBBIIOKTUBN-SANMLTNESA-N 443.632 4.672 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCC[C@H]1c1ccsc1 40105499 QNEKZJQIDGLYIA-KRWDZBQOSA-N 425.476 4.973 0 40 IJAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4cccc(C)c4)cc3)cn2)cc1 49422181 PMXYHYDPDPKDKB-UHFFFAOYSA-N 440.503 4.753 0 40 IJAB O=C1CCCN1c1ccc(/C=C/C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)cc1 58342136 JHPUDCACTHHLML-ANCZKMTESA-N 442.519 4.630 0 40 IJAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc2nsnc2c1 59294422 VBKBMKWNWWPWRL-UHFFFAOYSA-N 431.502 4.626 0 40 IJAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc(N(C)C)cc4)nccn3n2)cc1C 67289648 WNRDHVDDGNYRPO-UHFFFAOYSA-N 431.565 4.810 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1C(=O)c1cnc2ccccc2n1 71877800 UKVFHMQYZFUHKF-LJQANCHMSA-N 429.307 4.570 0 40 IJAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)[nH]n1 72331264 OMGXBYYSIFCCMN-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB COc1cccc(C(=O)N2CCC[C@@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)n3)C2)c1 72374827 GUEWCBHCSCPULU-HXUWFJFHSA-N 431.540 4.569 0 40 IJAB Cc1csc(Nc2cccc([C@H]3CCCN3C(=O)c3cn4cc(Cl)ccc4n3)n2)n1 72375598 BDMYWWKLNAATDT-QGZVFWFLSA-N 438.944 4.869 0 40 IJAB Cc1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)ccc1Br 72414341 NJYJALKNFIBHFZ-UHFFFAOYSA-N 443.366 4.556 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929359 LSOKKFCFJNJEJV-JOCHJYFZSA-N 432.911 4.610 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222659644 KRZWFFPPZVGOOY-GOSISDBHSA-N 430.976 4.831 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NC(C)(C)C)c1 222736885 ASZNYZFUYXYPNC-FQEVSTJZSA-N 432.564 4.859 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2c3ccccc3C[C@H]2C)cc1)c1ccccc1 222855454 LDTXMDAEMXXSLC-UXHICEINSA-N 448.588 4.637 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 223239744 XBFRRQJUESLDEY-IBGZPJMESA-N 430.589 4.701 0 40 IJAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223286207 COBRVDSBZQBLTI-YADHBBJMSA-N 441.000 4.838 0 40 IJAB COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)C(C)C 223487940 PDROAZMHLVKALX-VWLOTQADSA-N 448.538 4.877 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223683349 LGNPYQUPEJKBRQ-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C 224053876 TWNWUXOVSHTQNG-GOSISDBHSA-N 430.589 4.699 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224077013 LHHWXYFTKYTBNV-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224322829 GEQGBTJTQHOCKO-QFIPXVFZSA-N 446.950 4.724 0 40 IJAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1COCC(C)C 224448680 MIUQDYKYLUUBHB-UHFFFAOYSA-N 439.293 4.725 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224515754 NHTQQLGHMWCGSI-KRWDZBQOSA-N 435.395 4.768 0 40 IJAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224559773 IGRPOAHVJWGJBH-UHFFFAOYSA-N 426.513 4.760 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c(C)c1 224575718 YHMURSOZONORTP-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224596211 GGXBUGTWTAQFOJ-OAQYLSRUSA-N 433.017 4.808 0 40 IJAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 225034550 YWULVOKCYHPYKJ-OAQYLSRUSA-N 445.401 4.714 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225065222 IKTUQFYRSYHJBX-RUZDIDTESA-N 436.596 4.939 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(CC)cc1 225160365 CXUUDPRQCBBKPU-SFHVURJKSA-N 430.976 4.615 0 40 IJAB CN(c1ccc(CC(=O)NC2CCCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225988461 PETAICOPBKQKKT-UHFFFAOYSA-N 449.016 4.937 0 40 IJAB CC(C)(CC(=O)O)CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(C(F)(F)F)cc1 257201201 AGTFRYIJJDHRHQ-ROUUACIJSA-N 440.506 4.945 0 40 IJAB O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1cccc2ccccc12 257235930 HACKTNOVTDPUSH-XNMGPUDCSA-N 430.548 4.619 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)CC(C)(C)C)CC1 257285903 PJJPTKOXBAIFFV-WGSAOQKQSA-N 430.637 4.908 0 40 IJAB COc1ccccc1CC(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 257312921 UQESDCXLRAISCI-WXVAWEFUSA-N 447.554 4.542 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)ccc1F 260919704 NCLXRNKSVNOZCA-SXSPYAJSSA-N 436.556 4.687 0 40 IJAB Cc1ccc(C)c(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)c1 408622971 XCMLPPQJCAJWHO-UHFFFAOYSA-N 428.598 4.728 0 40 IJAB CC(C)COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408642834 OAFLIVKNYZOTGY-HNNXBMFYSA-N 449.334 4.798 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408881635 JTUAJQDSJNNFKW-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB O=C(O)Cc1sc(Nc2ccc(I)cc2)nc1-c1ccccc1 408883774 WLVHNKDVNCWXCT-UHFFFAOYSA-N 436.274 4.785 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)N[C@H]1c1ccccc1 408994387 ZJTCRLOZMMBFAA-FQEVSTJZSA-N 443.956 4.549 0 40 IJAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1ccccc1 409104175 GEDWKJLAAUTSOM-UHFFFAOYSA-N 445.386 4.940 0 40 IJAB CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1 409184346 XOXAYDOEQHHNMI-UHFFFAOYSA-N 445.471 4.602 0 40 IJAB Cc1cc(-c2noc(-c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)n2)cc2nc[nH]c12 547144920 QJUICRCCUVEHDD-OAQYLSRUSA-N 437.459 4.531 0 40 IJAB O=C(CN1CC[C@](CO)(Cc2ccc(F)cc2)C1)N1c2ccccc2CCc2ccccc21 570849811 JZQKNSHEUWKWOM-NDEPHWFRSA-N 444.550 4.516 0 40 IJAB COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCC[C@H]1c1ccc(C(C)(C)C)cc1 613373049 RSSQCMSAVRTOTL-PKTZIBPZSA-N 425.569 4.772 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCC[C@]3(CCCc4ccccc43)C2)cc1)c1ccc(O)nc1 1252740573 OIBGJGOUQLDVJR-HHHXNRCGSA-N 441.531 4.550 0 40 IJAB COc1ccc2cc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)sc(=O)c2c1OC 1565524413 GSWHTYFUPPVDED-ZBNOLQPOSA-N 427.566 4.613 0 40 IJAB CCc1ccc(-c2nc(NC(=S)NC(=O)c3c(OC)cccc3OC)sc2C)cc1 655403 AMNJEMBIPRRHLR-UHFFFAOYSA-N 441.578 4.825 0 40 IJAB CCOC(=O)c1sc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)nc1C 943701 CZNOJTLOIDKFCO-UHFFFAOYSA-N 438.549 4.972 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccccc3)cc2c1 1335177 AHAYUPSSVCVVPF-UHFFFAOYSA-N 446.572 4.790 0 40 IJAB O=c1c2c3c(sc2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(Cl)cc1)CCCC3 2225942 QBBCVOMFQXFPNT-UHFFFAOYSA-N 440.927 4.934 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1OC 2247922 ZALVKRPDIANHBK-IBGZPJMESA-N 448.500 4.633 0 40 IJAB Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)c1 2716457 QOVCQOZTLPSMQY-UHFFFAOYSA-N 434.923 4.864 0 40 IJAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc(F)cc1 4087510 WUSCCMWNGCVZTC-UHFFFAOYSA-N 428.577 4.562 0 40 IJAB COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=O)n(-c5ccccc5)nnc4c23)cc1 8386854 LHGSSIPMIXPGIL-UHFFFAOYSA-N 442.500 4.577 0 40 IJAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@H]2C1=O 8739591 UZHWSKWLWRXIMO-VSKRKVRLSA-N 436.870 4.839 0 40 IJAB COc1ccc(OC)c(/C=C/C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)c1 8825598 MHGZROJEDPHHHM-KPKJPENVSA-N 441.915 4.858 0 40 IJAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2cccc(C)c2)CC1=O 8828147 HFKQHNVHMSPXFX-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(SCc2ccc(C)cc2)n1 8936922 NERQXNMFZNHCEC-UHFFFAOYSA-N 441.578 4.892 0 40 IJAB Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2OCC(=O)N2CCCC2)cc1 9208546 XZGROXNKTUOUDE-AREMUKBSSA-N 441.531 4.767 0 40 IJAB O=C(Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2 9518387 OWCCNOHZXMLCDR-UHFFFAOYSA-N 436.370 4.944 0 40 IJAB C[C@@H](Oc1ccccc1)C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518482 VGRMGXAJTNOGNY-OAHLLOKOSA-N 444.443 4.820 0 40 IJAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)N[C@H](c1ccc(F)cc1)c1cccs1 9731306 MSVIWZQOICAUBV-QGZVFWFLSA-N 432.933 4.810 0 40 IJAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc3c2=O)cc1 9855607 CRNLEOJMCZZDLB-UHFFFAOYSA-N 430.891 4.833 0 40 IJAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(NC(=O)N[C@@H](Cc5ccccc5)C(=O)O)(C4)C2)C3)cc1 9909567 BUVCHKAYHGCCLS-YPRUWYEXSA-N 432.564 4.581 0 40 IJAB CCCCN1C(=O)[C@@](O)(CC(=O)c2cc(C)ccc2C)c2cc(Br)ccc21 10059120 XJYAAILPFOWMBY-JOCHJYFZSA-N 430.342 4.673 0 40 IJAB CCS(=O)(=O)c1ccc(CC(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 10253108 NAJPFYNEKDQACA-UHFFFAOYSA-N 436.558 4.938 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(I)cc2)cc1OCC 10542792 NBMSULLKTWHIJW-CYBMUJFWSA-N 439.293 4.580 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)N2CCCCCC2)cc1 11916612 OUBGVPUXEYDWDI-OAQYLSRUSA-N 431.374 4.805 0 40 IJAB biogenic O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1OCCOc1ccccc1 12137567 ICGYPOXNCHGZDW-UHFFFAOYSA-N 432.545 4.612 0 40 IJAB CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241726 QEXQLPDMMZOPPG-VXKWHMMOSA-N 434.515 4.665 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(F)cc2)no1 12530140 VXSZURGSQZTDHC-SFHVURJKSA-N 438.850 4.584 0 40 IJAB biogenic,in-vitro CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1C 12569404 IQBWCZWDMBCDEC-UHFFFAOYSA-N 441.325 4.972 0 40 IJAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(C(C)C)cc2)o1 12637420 YWQOMMNKBJFVND-HXUWFJFHSA-N 440.569 4.866 0 40 IJAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@H]2C[C@@H]2C)c1 12860722 PPAGDAGGNOMNME-PXNSSMCTSA-N 428.554 4.556 0 40 IJAB C[C@H](Sc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)C(=O)N1CCCc2ccccc21 13003830 IOFGOKGLRLPNLM-CABCVRRESA-N 427.501 4.809 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)cc1 13007210 UFSPGOQNQQSKMO-UHFFFAOYSA-N 435.377 4.848 0 40 IJAB CCSc1nnc(NC(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)s1 13114602 VNQKZKDVWWWKQL-UHFFFAOYSA-N 429.596 4.979 0 40 IJAB O=C1COc2ccc(C(=O)CSc3nc(C4CCCCC4)n(-c4ccccc4)n3)cc2N1 13117871 LKGLAGDOZNBYTJ-UHFFFAOYSA-N 448.548 4.621 0 40 IJAB CC(C)c1ccc(CN(C)[C@@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)cc1 13139204 DOAOTUSMQUGLHO-IZZNHLLZSA-N 434.605 4.886 0 40 IJAB Cc1ccc(N(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13494325 LXYJVHUXBTVVJW-QFIPXVFZSA-N 434.565 4.684 0 40 IJAB CSc1nc(SCC(=O)NC2CCCCC2)c2c3c(sc2n1)COC(C)(C)C3 13555635 GSLJPPMRHPXPHZ-UHFFFAOYSA-N 437.656 4.806 0 40 IJAB COC(=O)[C@H](CC(=O)c1ccc(Cl)cc1)c1cc(=O)oc2cc(OC)c(Cl)cc12 13687710 SYMPMVRZNKEHJJ-OAHLLOKOSA-N 435.259 4.638 0 40 IJAB CC[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716824 MGTLWUYVCBYQSY-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)N[C@H](C)c1ccc(F)cc1 14085587 JDWPGABTTLBFTM-KGLIPLIRSA-N 448.951 4.545 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14271927 PDSZRCAFFCLSHE-UHFFFAOYSA-N 446.419 4.863 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3s2)cc1 16639214 VPFBGYFROOWZPC-UHFFFAOYSA-N 442.566 4.560 0 40 IJAB O=C(C[C@H]1SC(c2cc3ccccc3oc2=O)=NC1=O)Nc1cccc(Cl)c1Cl 18992480 YQEUTYPYPSRTFY-OAHLLOKOSA-N 447.299 4.517 0 40 IJAB Cc1cc2c(cc1C)[C@H](O)CC1(CCN(C[C@@H](O)c3c(C)[nH]c4ccc(F)cc34)CC1)O2 19125099 IGEDSXKEPFPCRT-DHIUTWEWSA-N 438.543 4.616 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CCN2C(=O)CSc3ccccc32)c1 19295394 AMLGLNQTIIBVHK-UHFFFAOYSA-N 445.544 4.715 0 40 IJAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)c3oc4ccccc4c3C)CC2)C1 19565991 VCWBDHXTRHMZHN-UHFFFAOYSA-N 446.547 4.936 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CCc2ccccc2)C1 19591447 WUTQFGUYUNSCBF-SANMLTNESA-N 432.589 4.555 0 40 IJAB COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2c[nH]nc2-c2ccccc2)cc1 19713836 XIKLEFRNWJWHGC-RPBOFIJWSA-N 444.579 4.631 0 40 IJAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc2ccccc2c1 22083492 BLQFMPRFHLVVMN-VFNWGFHPSA-N 446.532 4.600 0 40 IJAB COc1cccc([C@@H](c2sc3ncnn3c2O)N2CCC(Cc3ccccc3)CC2)c1 22609825 ZOUWQZFXVJPHFY-NRFANRHFSA-N 434.565 4.549 0 40 IJAB CC(C)Oc1ccc(C(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc1 23137357 QNUCWOKHSNSKRV-UHFFFAOYSA-N 427.595 4.617 0 40 IJAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1 24045515 GDISZUPNRIHMEN-PXDATVDWSA-N 443.547 4.726 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 25057391 NEFVJENMJQTFIQ-XZOQPEGZSA-N 434.923 4.977 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)CCN2C(=O)CSc3ccccc32)cc1 26392691 NODZYWJYVOJTKM-UHFFFAOYSA-N 445.588 4.702 0 40 IJAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1(c2cccc(C(F)(F)F)c2)CCCC1 30015566 VWRPMJPEWSWFEN-UHFFFAOYSA-N 446.513 4.666 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccc(CN2CCCC2=O)cc1 32005910 DDJPVUUCQMFZGS-UHFFFAOYSA-N 428.536 4.600 0 40 IJAB COc1ccc(-c2cc3n(n2)[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC(O)=N3)cc1 32070648 RJGXGLAYCFUBJY-KRWDZBQOSA-N 430.386 4.749 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2SC2CCCC2)c1 32094397 KWWFVBPVAOVKRY-UHFFFAOYSA-N 446.015 4.579 0 40 IJAB Cc1ccc(S(=O)(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc3nccnc3c2)cc1 39563654 PNKFTGUAYFEAIA-OAQYLSRUSA-N 434.546 4.540 0 40 IJAB COc1ccc(-c2cc(C(=O)N(C)CC3CC3)c3c(C)nn(-c4ccccc4)c3n2)cc1 48287934 CUECRFYNGGQOJX-UHFFFAOYSA-N 426.520 4.887 0 40 IJAB COc1cc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2Cc2ccccc2)ccc1OC(F)F 48339792 VZDGIQIFTZVYEM-FGZHOGPDSA-N 425.431 4.828 0 40 IJAB CCOc1ccc(-c2nc(C)c(C(=O)NC(C)(C)c3noc(C(C)(C)C)n3)s2)cc1 63957713 PLSQLVQKHCBMJJ-UHFFFAOYSA-N 428.558 4.863 0 40 IJAB Cc1ccc(-c2cc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nccn3n2)cc1C 67289949 RAKPHCQJPNFPFB-UHFFFAOYSA-N 446.532 4.515 0 40 IJAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCc3c[nH]cn3)c2c1C 79063880 UMDMVKOEGYAMMG-UHFFFAOYSA-N 439.566 4.804 0 40 IJAB O=C(Nc1ccc2c(c1)C(O)=Nc1cccnc1O2)c1ccc(F)c(Br)c1 79464783 HBYPCZHXYJFEPE-UHFFFAOYSA-N 428.217 4.978 0 40 IJAB C[C@@H](Nc1nc(-c2ccncc2)nc2ccccc12)[C@H](O)c1ccc(Br)cc1 95389982 QIXALUGVHRCDFW-VLIAUNLRSA-N 435.325 4.988 0 40 IJAB CN(c1ccc(C(=O)Nc2nncs2)cn1)[C@@H]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 95988740 SQGACVKCRVWJJH-IAGOWNOFSA-N 447.486 4.977 0 40 IJAB Cc1ccccc1C(=O)N1CCC2(CC1)C[C@@H](CC(=O)N1CCCC1)c1ccccc1O2 96242962 APIJUIZXCMKSTR-OAQYLSRUSA-N 432.564 4.549 0 40 IJAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1Cl 98211495 SNOQLPVCANOCNS-UHFFFAOYSA-N 436.855 4.534 0 40 IJAB Cc1cc(OCC(=O)NCCSCc2cccc(Cl)c2)ccc1Br 218821660 UAVAOZPUHWTMJB-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB CN1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)cc2)CC1 218993348 LQTQFQMHSNDEQI-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1-c1nccs1 223451240 MSUYWCIKRULVLA-NHCUHLMSSA-N 446.605 4.513 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc(C)c1Cl 223745523 PUKFFXHERJJFOU-LJQANCHMSA-N 442.987 4.812 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223826812 UZULZUBSBLDUQL-GOSISDBHSA-N 428.960 4.503 0 40 IJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 224555482 MHHKFJQNDXGSJU-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224846667 TVYCYLGWXGKVLY-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CCOC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 224935321 FEEJQJJITBTCQG-UHFFFAOYSA-N 436.744 4.714 0 40 IJAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H]1c1cccs1 245237330 JROIOXMOKUJDTF-SQJMNOBHSA-N 431.561 4.533 0 40 IJAB CN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 257279271 OFVRRMIOCUKPLY-UHFFFAOYSA-N 444.566 4.675 0 40 IJAB CS(=O)(=O)c1ccc(CN2CC[C@@H](Nc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1 257279823 OIIUXCJYDVHNPJ-JYFHCDHNSA-N 434.605 4.635 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@@H](c4cc(Nc5ncc(C)s5)cc(C)n4)C3)nc2c1 257313640 UTLUCGSYPRWLPS-GOSISDBHSA-N 446.580 4.874 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)cc1Cl 408559412 WWQRRTAILIVLNQ-UHFFFAOYSA-N 436.961 4.520 0 40 IJAB COc1cc(CNc2cccc(C(=O)O)c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 408614232 ZZWLPUHKFLJFND-UHFFFAOYSA-N 440.883 4.676 0 40 IJAB C[C@]1(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccccc3)s2)C[C@H]2C=C[C@H]1C2 408710503 XEOGLMYNEMEMBV-IIOOSLMMSA-N 430.533 4.998 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1 702491 OKJACAMLMZNQDV-UHFFFAOYSA-N 449.576 4.991 0 40 IJAB CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCc1ccc(OC)cc1 1341086 VMPMRROXAJHWJN-UHFFFAOYSA-N 432.524 4.905 0 40 IJAB Cc1ccccc1N(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1 1357089 UDMBNFCHQMBECV-HSZRJFAPSA-N 442.544 4.551 0 40 IJAB CCN1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1 1371364 IWBIXQCAOYHKNO-JOCHJYFZSA-N 432.568 4.663 0 40 IJAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1 3655709 UUBXVWMZMLRKQA-FQEVSTJZSA-N 447.516 4.819 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1 6177091 NZMNJDGJXXUCBZ-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 8606530 TXNXNIRBMXLVCB-DEOSSOPVSA-N 429.476 4.910 0 40 IJAB aggregator CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc4ccccc4c3)c2n1 8948916 MJOXCBBWEUSMKE-UHFFFAOYSA-N 448.596 4.589 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1 9125261 HWTVPPFCXWBLDQ-KRWDZBQOSA-N 435.907 4.914 0 40 IJAB COc1ccc(C)cc1NC(=O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 9165897 YYFHIYLBFMXQOW-UHFFFAOYSA-N 444.575 4.590 0 40 IJAB C[C@H](Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)C(=O)NC[C@H]1CCCO1 9467295 FNHGIHZGBWBQSX-MAUKXSAKSA-N 429.973 4.514 0 40 IJAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 9711777 IOLYFJFWDLBKCY-NSHDSACASA-N 429.546 4.872 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)cc2)n1 9765705 KMGSIOOQVBMNGD-UHFFFAOYSA-N 443.532 4.750 0 40 IJAB CCCCN1C(=O)[C@](O)(CC(=O)c2cc(C)ccc2C)c2cc(Br)ccc21 10059121 XJYAAILPFOWMBY-QFIPXVFZSA-N 430.342 4.673 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)cs2)cc1OC 12547200 KFYJAEBQRWXNBY-OAHLLOKOSA-N 434.521 4.504 0 40 IJAB O=C(Oc1ccc(Oc2ccccn2)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 12739066 JPXVEKLJJZLVDM-UHFFFAOYSA-N 435.439 4.792 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 12806883 DURWVFHNKXECKT-KRWDZBQOSA-N 444.578 4.596 0 40 IJAB CCc1nnsc1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(C)c(C)c1 13005621 RWZNWDIBASTSCO-UHFFFAOYSA-N 431.565 4.842 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2sccc2-c2ccccc2)CC1 13163668 NEFSVBYHGKTSCL-UHFFFAOYSA-N 434.517 4.635 0 40 IJAB C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(Cl)cc4)n3)c2)C[C@@H](C)O1 13786220 NPXSDQZKPRZKDZ-GASCZTMLSA-N 448.997 4.928 0 40 IJAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccco1 15135282 VZRUSLUQBLRLON-ZDUSSCGKSA-N 438.427 4.590 0 40 IJAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccccc1Cl 15882239 MPOFIWRVPKMDIR-UHFFFAOYSA-N 428.945 4.588 0 40 IJAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1cccc(COc2ccccc2)c1 16490774 ZOGBUQWDMGGWFR-UHFFFAOYSA-N 440.908 4.744 0 40 IJAB COc1cccc2c(C)c(C(=O)N3CCO[C@@H](c4ccc(-c5ccccc5F)cn4)C3)[nH]c12 19692452 IHEASVSXEVLPKK-HSZRJFAPSA-N 445.494 4.900 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccc(OC)c2)CC1 19700449 CZFISIFPPYJGLI-UHFFFAOYSA-N 442.559 4.573 0 40 IJAB Cc1ccc2oc(C(=O)N3CCCC[C@H]3c3nc(C)ncc3C(=O)N3CCCCC3)cc2c1 19766511 DCVXAKLNUBOHLJ-NRFANRHFSA-N 446.551 4.833 0 40 IJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 20488722 KOXHRXBRPVFEAR-CQSZACIVSA-N 447.969 4.655 0 40 IJAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OCC 22110263 OXYUPKPVQUCCFT-UHFFFAOYSA-N 449.374 4.911 0 40 IJAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)c12 22137460 QKKIZGOXVVXXOL-QGZVFWFLSA-N 438.491 4.612 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2ccc(C)cc2)no1)CC(C)C 22256594 PALGXHFRLMTNEL-UHFFFAOYSA-N 449.960 4.554 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)N[C@@H](c1ccc(F)cc1)c1cccs1 25618920 CTVZVGCSTKIBHW-QFIPXVFZSA-N 426.538 4.622 0 40 IJAB Cc1cccn2c(=O)cc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)nc12 26574905 XVBYSNHBADPIMY-UHFFFAOYSA-N 445.573 4.528 0 40 IJAB COc1ccc(-c2ccc(CCC(=O)NC[C@H](c3cccc(OC)c3)N3CCCC3)o2)cc1 27342208 VUBFNENKZRSCQS-RUZDIDTESA-N 448.563 4.850 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCc1cc(=O)c2ccc(C)c(C)c2[nH]1 33064361 ZKJFJXFMJSNVOV-UHFFFAOYSA-N 434.565 4.936 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2)cc(I)c1OC 33732856 PJCKFQKUKKPSGZ-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 33771963 LYNKFWPRYSTEFU-UHFFFAOYSA-N 435.760 4.605 0 40 IJAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)Nc1ccc(Cl)cc1 35289126 AMUIXAQPPKLLFR-UHFFFAOYSA-N 435.940 4.773 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1 35289291 CQSNAYFYTRNIKZ-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1Cl)Nc1ccccc1F 35290475 XOAMKJUZIUGSIL-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB CC(C)(C)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1 36264160 GYGUBRIRQSRNDN-SANMLTNESA-N 435.568 4.687 0 40 IJAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)/C(=C/c1ccc(Br)cc1)c1cccs1 40050833 BLUJNVQZNBWQEN-XNTDXEJSSA-N 440.322 4.860 0 40 IJAB Cc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4ccccc4C(F)(F)F)C3=O)co2)cc1 40116568 ZTZDWSAWRPFNIZ-OAQYLSRUSA-N 429.398 4.636 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1 44884240 JLWVXIJMSMCHGA-RDTXWAMCSA-N 443.396 4.724 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1 57426103 GXNKYCJNJFGOSK-UHFFFAOYSA-N 439.537 4.685 0 40 IJAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)C1 57487926 KSGOSCIUIUZCFU-OKILXGFUSA-N 448.013 4.697 0 40 IJAB Cc1nn(C)c(C)c1CCC(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1 58153568 UWLYWGCWBDVQHP-JOCHJYFZSA-N 426.358 4.638 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1CCC(c2ccc(O)cc2)CC1 65548283 QXXGNILNNMMEIW-UHFFFAOYSA-N 428.554 4.520 0 40 IJAB CC(C)c1noc(-c2cc(=O)n(CC(=O)Nc3ccc(F)cc3Cl)c3ccccc23)n1 67317748 FGUNKSDSJZHBSR-UHFFFAOYSA-N 440.862 4.606 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)CCc4ccc(C)s4)C3)cc(C(F)(F)F)n2n1 72340945 LDLXNDUGDJAJJJ-OAHLLOKOSA-N 436.503 4.765 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCN(Cc3ccccc3Cl)C2)nc1C 72351960 DLTANGNUHADUNM-GOSISDBHSA-N 436.943 4.689 0 40 IJAB Cc1csc(Nc2cccc([C@@H]3CCCN3S(=O)(=O)c3ccc(C)c(F)c3)n2)n1 72375322 MIDGVJMOQHYHLU-SFHVURJKSA-N 432.546 4.563 0 40 IJAB CN(CCC(=O)N1CCC[C@@H]1c1cccc(Nc2nccs2)n1)c1ccccc1F 72375895 SJJDLYHUMVFSMA-LJQANCHMSA-N 425.533 4.611 0 40 IJAB O=C(Cc1ccccc1)N1CCCC[C@@H]1c1ccnc(Nc2cc(C(F)(F)F)ccn2)n1 72377682 SXTMKVXRESTZRO-LJQANCHMSA-N 441.457 4.930 0 40 IJAB COc1cc(OC)cc(C2=N/C(=C\c3sc(Oc4ccccc4)nc3Cl)C(=O)O2)c1 96133924 SVPZTDIEDBIQIJ-WJDWOHSUSA-N 442.880 4.951 0 40 IJAB COc1ccc(N(C(C)=O)c2nc(/C=C3/N=C(c4ccc(C)c(C)c4)OC3=O)cs2)cc1 97987576 AGSNNSVKWIKCAL-CIAFOILYSA-N 447.516 4.798 0 40 IJAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 108858472 YAODRSGNQOMBJQ-RYQLBKOJSA-N 441.549 4.900 0 40 IJAB C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 118932707 NTIXPPFPXLYJCT-NDPVSEOKSA-N 436.677 4.525 0 40 IJAB CC(C)c1ccc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 220189351 GFTUHUQWYAHXIG-CQSZACIVSA-N 428.476 4.622 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc(C)c(C)c1 220555885 ZMLUMDCVKWPEIC-FGZHOGPDSA-N 430.614 4.732 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220561188 CHLXVIAQTFCVDT-SFHVURJKSA-N 428.476 4.506 0 40 IJAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1O 222578892 GSIBPCPCVMZKCW-NBHSMZAVSA-N 434.359 4.538 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)c1cn2c3c(cc(Br)cc3c1=O)CC2 223100263 YDRJGNYIMAGTEH-UHFFFAOYSA-N 438.108 4.879 0 40 IJAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223354066 QNGKPEPQYVWTRS-MHZLTWQESA-N 444.575 4.542 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 223792108 ZVVQUHPFKNSDBQ-ZTCOLXNVSA-N 448.592 4.638 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3cc(C)cc(C)c3)c2)CC1 224535682 QFBPJNUWNPHNNW-UHFFFAOYSA-N 439.552 4.696 0 40 IJAB CCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 224718207 LZUVKRADQFMEBF-UHFFFAOYSA-N 429.925 4.765 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 225056381 FPJHNEUIDINUQA-PMACEKPBSA-N 442.625 4.569 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 225665423 HACVBNWKLDAVDP-IIBYNOLFSA-N 434.939 4.580 0 40 IJAB Cc1ccc(C)c(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 225986950 NSFPUOJZMSYSHC-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB Cc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5nccn5c4)C3)CCCCC2)cc1 257270732 MVLQUMJHHXZPFC-QHCPKHFHSA-N 431.580 4.562 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2O)n1 408542654 KMEUAPJEDOFNHH-UHFFFAOYSA-N 447.358 4.794 0 40 IJAB O=C1[C@H]2[C@H](C(=O)N1C1CCCCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408660509 QFECYHSCGNXNNF-LMHXZZLNSA-N 426.343 4.912 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408682584 JRULHXRNOVAUPD-KYJSFNMBSA-N 445.346 4.972 0 40 IJAB COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1 408819737 ROQOELPRYRYUQT-MFOYZWKCSA-N 434.311 4.703 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cc(C)cc(C)c2)cc1 409028842 RKUYVNWDJZZFNN-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1ccc(F)cc1 409095860 ITJCFFQFFBDBCJ-UHFFFAOYSA-N 449.349 4.825 0 40 IJAB CC(C)c1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 409129134 IVDNHJNJFIWWOE-UHFFFAOYSA-N 448.894 4.887 0 40 IJAB Cc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1 409210922 LQSGOBBVBCSEQK-IUXPMGMMSA-N 435.332 4.655 0 40 IJAB Cc1cc(S(=O)(=O)NC[C@@H](O)c2ccc(-c3ccsc3)o2)c(Cl)cc1Cl 575610493 OAWQALQZUAWRKZ-CQSZACIVSA-N 432.350 4.635 0 40 IJAB CC(C)N1Cc2c(-c3ccccc3)ncn2[C@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1 585107113 PPFUQULMNQBXOE-SANMLTNESA-N 432.543 4.545 0 40 IJAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3cc[nH]c3c2)c2ccccc21 1075997461 LKOVFJVLTSSYEC-OAQYLSRUSA-N 432.524 4.734 0 40 IJAB biogenic Cn1ncc(C(=O)N[C@H]2CCc3cc(NC(=O)OC(C)(C)C)ccc32)c1Cc1ccccc1 1586634046 INVOUADXXXRJNQ-QFIPXVFZSA-N 446.551 4.775 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 703565 LAEACCJUFXKYHT-XMMPIXPASA-N 437.503 4.785 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c1 884923 YQOBNIHLSNTOSL-NRFANRHFSA-N 435.593 4.831 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1C 904262 LTTTVEUCIWDMOV-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1 2136667 QMJWZUZNOMIJLI-CCEZHUSRSA-N 441.984 4.929 0 40 IJAB COc1cc(CCC(=O)N(C2=N[C@H](C)CS2)c2ccc(Cl)cc2)cc(OC)c1OC 3306074 IVHQRRBJCYAZDC-CQSZACIVSA-N 448.972 4.823 0 40 IJAB Cc1cc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)n2c2ccccc12 3347632 LBTBFINQQHVGQS-UHFFFAOYSA-N 433.562 4.660 0 40 IJAB Cc1cn2c(=O)cc(COc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1 8654523 RCZTWWQSNHZDKW-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB COc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1cccs1 8831375 GPKIUJJTBCIGKR-UHFFFAOYSA-N 445.953 4.789 0 40 IJAB CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl 8836407 ZFJKYWLVYFJLNT-UHFFFAOYSA-N 425.341 4.949 0 40 IJAB CC(=O)c1sc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)nc1C 8844053 ADXSUSBTRHERNL-UHFFFAOYSA-N 430.489 4.736 0 40 IJAB COC(=O)c1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)cc1 9183905 RYLCXOWPWSGPFI-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 9237169 JLIRMWWVNHXXAR-NHCUHLMSSA-N 445.523 4.790 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(C2CC2)nc2ccccc12 9253842 OCZCIALJMHXGCN-UHFFFAOYSA-N 435.549 4.539 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cccc(NC(C)=O)c3)n2)cc1Br 9254275 RYUKQPCDYUTULD-UHFFFAOYSA-N 446.326 4.792 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2C)cc1C 9278519 YZNFFOFJSLBWRL-UHFFFAOYSA-N 425.535 4.785 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 9478584 YHZBPUNXOUNSCH-UHFFFAOYSA-N 431.521 4.695 0 40 IJAB CCN(c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)cc1)C(C)C 9570419 HHDOSFXHYWIMKG-UHFFFAOYSA-N 437.613 4.854 0 40 IJAB COc1ccc(-c2cc(NC(=O)[C@H]3CC(=O)N([C@@H](C)c4ccccc4)C3)ccc2OC)cc1 10027864 NEYJBQCHPXWMHX-RXVVDRJESA-N 444.531 4.919 0 40 IJAB CN(C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 10285326 UXGPEFNDAVZRNI-UHFFFAOYSA-N 449.359 4.852 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)n1 10323729 OYKYTWCEAPYZCT-UHFFFAOYSA-N 440.550 4.518 0 40 IJAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1 10423777 XCRAGYFEFYPMRG-QMPJNXRZSA-N 447.000 4.620 0 40 IJAB CCOc1ccc(CN(C)C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 11398643 NKNHOBNBTDBTDQ-UHFFFAOYSA-N 444.487 4.709 0 40 IJAB O=C(COc1nncc2ccccc12)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12592570 IPLDHPRSJIQIMQ-HXUWFJFHSA-N 432.867 4.633 0 40 IJAB Cc1ccccc1N(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 12636584 ALRHYNNHVNVKRY-HXUWFJFHSA-N 440.594 4.745 0 40 IJAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1sc(-c2cccc(Cl)c2)nc1C 12796648 PTTHSLCINRBVRL-UHFFFAOYSA-N 443.956 4.881 0 40 IJAB O=C(Nc1cc(F)ccc1OCC(F)(F)F)c1ccccc1I 12800175 OSZSEENGZMOYQZ-UHFFFAOYSA-N 439.146 4.624 0 40 IJAB COc1cc(C(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)cc(OC)c1OC 12815626 SUVGBFRDQOZLQP-UHFFFAOYSA-N 438.549 4.895 0 40 IJAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(OC(F)F)cc1 12825409 SXCRTQNBQNIQHG-UHFFFAOYSA-N 445.491 4.543 0 40 IJAB Cc1cc(C)c2nc(S[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc(C)c2c1 13014283 PGVJTQIHFCSIKA-OAQYLSRUSA-N 433.621 4.985 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Oc2cccc(Cl)c2)c1 13070936 KJHIISSAXZAARF-UHFFFAOYSA-N 445.924 4.701 0 40 IJAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14673340 FDUVUGCQAFNKJI-UHFFFAOYSA-N 432.307 4.631 0 40 IJAB O=C(c1ccco1)N1CCN(c2ccc3cccc(OCc4ccc(F)cc4)c3n2)CC1 15390719 WDMJQQJPEFHOPS-UHFFFAOYSA-N 431.467 4.508 0 40 IJAB COc1cccc2sc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)nc12 15391701 ZOAATQXTDNBVKI-UHFFFAOYSA-N 428.366 4.636 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 15526237 OARTYIOTUFYLNV-UHFFFAOYSA-N 441.578 4.792 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)Cc2sc(C)nc2-c2ccc(F)cc2)cc1 16001278 BVIBVHUOWQAORK-UHFFFAOYSA-N 425.529 4.921 0 40 IJAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2)cc1 16309134 BPKFEUQCHDZBRE-UHFFFAOYSA-N 442.920 4.662 0 40 IJAB CC(C)(C)Nc1c(C2CCN(C(=O)Cc3cccc(F)c3)CC2)nc2ccc(F)cn12 19083109 DEIKNPNPQZJWCK-UHFFFAOYSA-N 426.511 4.772 0 40 IJAB COCCOc1ccc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1 19574877 PYYXICGBXLOGBA-UIAACRFSSA-N 438.494 4.553 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccccn2)nc2c1CCCN2Cc1ccccc1 19706772 UEXISEOEFCRJRO-HSZRJFAPSA-N 427.552 4.500 0 40 IJAB CC(=O)Nc1ccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)o2)cc1 19929245 OBNXXJMDGMTGDP-UHFFFAOYSA-N 427.873 4.691 0 40 IJAB CC1CCN([C@@H](CNC(=O)c2cc(F)ccc2Br)c2cccs2)CC1 22680971 HYGFNQBWHYTLCE-KRWDZBQOSA-N 425.367 4.853 0 40 IJAB CN(Cc1ccc(C(F)(F)F)cc1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 23384825 IHTYZLVBHRRQHU-HSZRJFAPSA-N 441.453 4.715 0 40 IJAB Cc1ccc([C@H](OC[C@H](O)Cn2cnc3cc(Cl)ccc3c2=O)c2ccccc2)cc1 24060686 CNMNRNJJUNJWQU-ZJSXRUAMSA-N 434.923 4.525 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)Cc1ccc(Br)s1 24385462 AIQOTKHFLLKADY-UHFFFAOYSA-N 438.778 4.989 0 40 IJAB CSc1nc2ccc(NC(=O)CSc3nncn3-c3ccc(C)cc3)cc2s1 24833094 MDFCHMBXKCYGGO-UHFFFAOYSA-N 427.580 4.638 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1C(=O)N1CCCCC1 26116082 TZIJNGMJZLZXSB-UHFFFAOYSA-N 439.002 4.797 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1C(=O)N1CCCCCC1 26119643 YVOWDFLQHPYYFU-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB Cc1cc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c3c(C)noc3n2)c(C)o1 27500606 SPAXLTLWUMZIED-OAQYLSRUSA-N 448.523 4.958 0 40 IJAB Cc1ccc2c(c1)c1c(n2C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)C(=O)CCC1 36624806 HRFWNKHZZJYILZ-OAHLLOKOSA-N 441.453 4.898 0 40 IJAB Cn1ccnc1COc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 40134906 FBKHRUMCCLVSRR-UHFFFAOYSA-N 426.476 4.504 0 40 IJAB Cc1cc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)ccc1F 57428670 JUCBYHWBPISPBN-UHFFFAOYSA-N 439.537 4.650 0 40 IJAB COC(=O)N(C)c1ccccc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 58134887 NXMPEPZZQJSJKN-OAQYLSRUSA-N 436.439 4.565 0 40 IJAB O=c1n(Cc2cccc(C(F)(F)F)c2)c2ccccc2c2nc(-c3cccc(F)c3)nn12 65502075 RZPIPCQRIXCNQA-UHFFFAOYSA-N 438.384 4.917 0 40 IJAB C[C@H](c1cccc(C(F)(F)F)c1)N(C1CC1)S(=O)(=O)c1c(Cl)nc2ccccn12 65504262 WUJQSVYEKKEPFF-GFCCVEGCSA-N 443.878 4.921 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1Cc1cccnc1N(C)C 72370694 QJZGBTZDDOCTLQ-LJQANCHMSA-N 436.625 4.709 0 40 IJAB Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCN(C(=O)CCc3nnc(C(C)C)o3)C2)n1 72374819 RRRQAFPLIKEAEM-HXUWFJFHSA-N 436.531 4.575 0 40 IJAB COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CCN(Cc2cccc(C)c2)CC1 72376676 QDNPTUGUKZYPAE-UHFFFAOYSA-N 446.595 4.915 0 40 IJAB CCS[C@H]1CCCC[C@H]1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 79022010 MVCQEDMQWARRNW-OCCSQVGLSA-N 432.899 4.776 0 40 IJAB COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(Cl)cc2)c1 96335963 YWQCCTCTBDBCCY-REWPJTCUSA-N 447.874 4.987 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=S)SCC(=O)OC1CCN(C(=O)Nc2ccccc2)CC1 215746796 BIXQYYXESGHWBT-IAGOWNOFSA-N 449.642 4.507 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)N[C@H](C)CC)cc1 222485928 GXXZSEWFIVPHQE-CJFMBICVSA-N 438.612 4.912 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1cccnc1 223128667 LYNBBGLSZMHRAO-XMMPIXPASA-N 449.982 4.791 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 223236305 OSLHSXNGOFNEOI-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 223314559 OAHNMLIAQAGYDZ-FQEVSTJZSA-N 430.976 4.749 0 40 IJAB S=C(NCCCc1ccccc1)Nc1ncc(Br)cc1Br 223960318 XCQHHPBADXLMGM-UHFFFAOYSA-N 429.181 4.526 0 40 IJAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224442114 LCLSVKVBCRUIMB-XZOQPEGZSA-N 430.508 4.894 0 40 IJAB CCN1CCN(C(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)CC1 224955699 NBDHBMSDPKIBFB-UHFFFAOYSA-N 440.341 4.549 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225072774 DWUJDRKETZANTE-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB Cc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1C 225986994 YBKUAUNXOLDDBY-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB COc1ccc(-c2cc(C(=O)N(CC(=O)O)Cc3ccccc3)c3ccccc3n2)cc1 257265160 LXNUJXUBIHQBQY-UHFFFAOYSA-N 426.472 4.637 0 40 IJAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc2ccccc2[nH]1 257299329 RPOQMQYLALSDND-NLMMERCGSA-N 441.575 4.783 0 40 IJAB Cc1nc([C@H]2CCN(C(=O)CC3CCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1 257323764 WLTDDESIEWQGRJ-NRFANRHFSA-N 438.616 4.541 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)Cc2ccccc2)CC1 257328176 XEMHUYAKHHBQIZ-UHFFFAOYSA-N 446.616 4.897 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1C 260922737 RKFMYEUIGMSWOT-AGILITTLSA-N 432.593 4.641 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 408695944 WDUFIEWHQIUIFN-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 408922303 ZFBJCIQKUJYELQ-KRWDZBQOSA-N 426.563 4.748 0 40 IJAB COc1ccc(C)cc1NC(=O)COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 409182997 QUXYIQFYJMIYIG-UHFFFAOYSA-N 427.840 4.525 0 40 IJAB O=C(NCC1(Cc2nnc3ccccn23)CCCCC1)Nc1ccccc1OC(F)(F)F 524732650 GLICQMYVRJNMSF-UHFFFAOYSA-N 447.461 4.943 0 40 IJAB COC(=O)c1cnc(SCC2CCCCC2)n(-c2ccc(C(F)(F)F)cc2)c1=O 1889040380 GRBIIPMFWWLVMV-UHFFFAOYSA-N 426.460 4.710 0 40 IJAB CCOC(=O)C(C)(C)Sc1nnc(COc2ccc(C)cc2)n1Cc1ccccc1 916899 KYZLACGYCZTOGW-UHFFFAOYSA-N 425.554 4.648 0 40 IJAB Cc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1 960016 VOLYWJWLXURTQW-UHFFFAOYSA-N 445.906 4.679 0 40 IJAB COc1cc(NC(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)cc(OC)c1 1342616 YXZHKSZTDQQUKM-UHFFFAOYSA-N 445.544 4.969 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1F 1365884 LNZRTAVZQBRZEQ-KRWDZBQOSA-N 428.451 4.973 0 40 IJAB COc1cccc([C@@H]2C3=C(NCCN=C3c3ccc(Cl)cc3)C(=O)N2c2ccccc2)c1 1409520 DJUIJYZSDOGVAN-RUZDIDTESA-N 443.934 4.783 0 40 IJAB Cc1ccc(-n2ncc3c2ncn2c(-c4cc5ccccc5cc4O)nnc32)cc1Cl 2360681 ILQFWTRWNGXBMA-UHFFFAOYSA-N 426.867 4.951 0 40 IJAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)Nc4ccc5c(c4)OCO5)cc3)ccc12 2618073 PNBORNLOYGWJJO-UHFFFAOYSA-N 429.428 4.661 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)COc1nc2ccccc2nc1N1CCOCC1 2643358 YNJSIGINVWJFIT-UHFFFAOYSA-N 448.567 4.731 0 40 IJAB CNC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCC2 2753380 CYJPMCGQOSVFBF-UHFFFAOYSA-N 429.929 4.856 0 40 IJAB CC(C)OCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2804978 HQUYRXXMJOBBNO-UHFFFAOYSA-N 446.882 4.675 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCc3ccccc32)c1 3216066 KPMJMXJPGNGNJQ-UHFFFAOYSA-N 440.952 4.758 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)/C=C/c1ccc3c(c1)OCO3)CC2 3282971 AAVJGXVSVATGHH-VQEXNLMWSA-N 449.528 4.682 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(-c3ccncc3)n2C)c2ccccc2)c1 3314550 MZMJGORTGHTQOX-OAQYLSRUSA-N 443.532 4.552 0 40 IJAB Nc1cccc2c1C(=O)N(C(=O)c1cc(-c3ccccc3Cl)nc3ccccc13)C2=O 3328732 CFTRIZQAAJPXQE-UHFFFAOYSA-N 427.847 4.574 0 40 IJAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)C1c3ccccc3C2(Br)c2ccccc21 4132962 VUQJVEVIOSKOOT-ISQHLFTMSA-N 448.291 4.729 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(NC4CCCCC4)s3)n2)c(OC)c1 8943437 ZZPJFHFAVUKVLP-UHFFFAOYSA-N 433.559 4.642 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9206734 ZLMUESRXVDUCDU-NRFANRHFSA-N 438.553 4.774 0 40 IJAB CCOc1cc(C=O)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C 9232123 NMCLPBIFWAAORD-UHFFFAOYSA-N 426.694 4.640 0 40 IJAB CCn1c(COc2ccccc2C(C)C)nnc1SCc1nc2ccccc2c(=O)[nH]1 9289972 CKXOGVBJJJFDSR-UHFFFAOYSA-N 435.553 4.529 0 40 IJAB COCCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1C 9508613 MXAUPVIBALXWIZ-UHFFFAOYSA-N 432.476 4.599 0 40 IJAB Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)c(C)c1 9708328 LJOBVPVLRRHHGR-OAQYLSRUSA-N 433.577 4.532 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc2ccc(F)cc2s1 9781051 CDEJBXIJKGSIGP-HNNXBMFYSA-N 437.949 4.579 0 40 IJAB Cc1ccc2nc(COc3ccc(C(=O)Nc4ccccc4N4CCCC4=O)cc3)cn2c1 10393109 WJNOQCISFIHUIQ-UHFFFAOYSA-N 440.503 4.601 0 40 IJAB COc1cccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(Br)cc2)c1 12344061 ZQERQHWFQOEXNV-FQEVSTJZSA-N 426.314 4.896 0 40 IJAB O=C(N[C@H]1CCc2ccccc21)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12637192 VAHUSYFZULWJIH-VWLOTQADSA-N 445.526 4.959 0 40 IJAB O=C(Nc1cccc(I)c1)c1ccc(OCc2cscn2)cc1 12764812 YADIWHUNKOAUFA-UHFFFAOYSA-N 436.274 4.579 0 40 IJAB Cc1cc(-c2cc(C(=O)Nc3n[nH]c(C(F)(F)F)n3)c3cnn(C(C)C)c3n2)c(C)s1 12974018 UPODLODZGAHWEV-UHFFFAOYSA-N 449.462 4.747 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494413 USJTWIMLLPRUJI-QHCPKHFHSA-N 444.583 4.732 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2cc(C)ccc2C)cc1)S(=O)(=O)c1ccccc1 13584915 PMBOUPOXKQNGCA-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)cc1C 13608560 GWNZAWGKSBHVKA-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB COC(=O)c1cccc(NC(=O)CSc2nc(C)cc(-c3ccc(Cl)cc3)n2)c1 14152810 LLLFTHNEDGSFRL-UHFFFAOYSA-N 427.913 4.623 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(N(C)S(=O)(=O)CC)cc3)ccc21 14396837 BUOHNVPZPOOTPQ-UHFFFAOYSA-N 435.549 4.853 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1 14833488 FDMFASZBRSWOER-SYZQJQIISA-N 442.924 4.801 0 40 IJAB CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccccc1F 16688716 ABQMCPGNFAMOIZ-QGZVFWFLSA-N 438.337 4.835 0 40 IJAB COc1cc(CN2CCC(O)(c3ccc(C)cc3)CC2)ccc1OCc1c(C)noc1C 19208598 VTAMCCQCGIAIDK-UHFFFAOYSA-N 436.552 4.671 0 40 IJAB COc1cccc(CN2CCC[C@@H]([C@@H](NC(=O)c3ccccc3C)c3ccccn3)C2)c1 19236828 FMJMGKYZQJTKMJ-ATIYNZHBSA-N 429.564 4.782 0 40 IJAB Cc1nn(C[C@@H](C)C(=O)N[C@H](CCc2ccccc2)c2ccc3c(c2)OCCO3)c(C)c1C 19556885 DADDDBWHFZTTAZ-HOYKHHGWSA-N 447.579 4.706 0 40 IJAB Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)CCCc3ccc(F)c(C)c3)CC2)n1 19687037 ZSQUCPKXLFZYRH-UHFFFAOYSA-N 434.559 4.967 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)[nH]n1 19689482 RBUHWXKFXGORMP-FQEVSTJZSA-N 438.963 4.687 0 40 IJAB Cc1cnc2c(C(=O)N3CCC[C@@H](c4ccc(Cc5ccc(Cl)cc5)cn4)C3)cnn2c1 19690357 GVZPUKNPTSDHNF-HXUWFJFHSA-N 445.954 4.697 0 40 IJAB COc1cccc(CN2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c1OC 19764819 FIJUMPDYKKLEHK-JOCHJYFZSA-N 446.551 4.782 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC)on2)sc(C(=O)CC)c1C 20572833 HPNUAKSBSMNXCG-UHFFFAOYSA-N 442.493 4.742 0 40 IJAB COc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(C)csc3n2)c1 20583096 BXFMRPWWYRYPDV-UHFFFAOYSA-N 437.546 4.618 0 40 IJAB Cc1nc(-c2cccc(NC(=O)CSc3nc(C)c(C)n3C[C@@H]3CCCO3)c2)cs1 21569558 XRQVGCOREUCVMA-IBGZPJMESA-N 442.610 4.842 0 40 IJAB CCCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256132 UVTLYFLTLBNZGC-OAQYLSRUSA-N 448.567 4.709 0 40 IJAB Cc1nc(C(C)(C)C)nc2sc(C(=O)NCc3ccccc3Cn3cccn3)c(C)c12 22508226 WXVZCSHADYVSGF-UHFFFAOYSA-N 433.581 4.780 0 40 IJAB CCOc1ccc(NC(=O)CN(C)Cc2csc(-c3ccsc3)n2)cc1OCC 24212864 MAQNHYIUQXVJKO-UHFFFAOYSA-N 431.583 4.740 0 40 IJAB CC[C@H](c1ccccc1)[C@](O)(c1ccc(OCCN2CCOCC2)cc1)c1cccs1 24717506 IEZMQMOJSXSXEJ-AOYPEHQESA-N 437.605 4.889 0 40 IJAB biogenic Cc1cc(C)c(C)c(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 26780634 JFKBSVVJEGXVBR-HHHXNRCGSA-N 444.619 4.759 0 40 IJAB CCCc1noc([C@@H](C)Sc2nc3ccccc3c(=O)n2Cc2ccc(OC)cc2)n1 27810544 LFJCNJFTQVRVRC-OAHLLOKOSA-N 436.537 4.642 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)NC[C@H](c4cccc(F)c4)N(C)C)cc3)o2)c1 32730756 LNHBXOZCVICYFE-HSZRJFAPSA-N 444.510 4.884 0 40 IJAB Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)n(C2CC2)c1C 32830980 HYHGQDYYYCPCSA-KRWDZBQOSA-N 426.567 4.959 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(C2SCCS2)cc1 32844896 VSMKMPJSUCJWQK-UHFFFAOYSA-N 428.000 4.696 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccco2)nc2ccccc12 32868680 DPXXNEWKODZGRB-HNNXBMFYSA-N 444.516 4.746 0 40 IJAB COc1cc(/C=C2/S/C(=N/c3cc(C(F)(F)F)ccc3Cl)NC2=O)ccc1O 35647633 GWRYVQNDTRBKTM-VIZOYTHASA-N 428.819 4.965 0 40 IJAB CC(C)(C)OC(=O)[C@@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)OCc1ccccc1 38428441 UCDCJTVXSPRRAP-GFCCVEGCSA-N 429.357 4.754 0 40 IJAB O=C(Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O)Nc1ccccc1C(F)(F)F 38486523 CHXHKWJGZLSTMQ-UHFFFAOYSA-N 447.413 4.922 0 40 IJAB Cc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2C)c(-c2cccc(Cl)c2)n1 57526970 FYPXPVWGPDRCDB-UHFFFAOYSA-N 446.732 4.582 0 40 IJAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccc3O)CC2)cc1Cl 58162345 BXAZWJCEKLZOPV-DEOSSOPVSA-N 435.955 4.856 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1 67237434 QNXCEPOVBNMLBX-UHFFFAOYSA-N 436.512 4.509 0 40 IJAB Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCCN(C(=O)Cc3ccccc3)C2)n1 72345994 IEDMMLSKIVXZJL-SFHVURJKSA-N 440.469 4.693 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@H](c3cc(Cc4cccc(F)c4)cc(C)n3)C2)s1 72354113 ZYVHZAZVUSHZMO-IBGZPJMESA-N 438.572 4.946 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359716 ICXZGPQRVXCMMU-OAHLLOKOSA-N 432.471 4.947 0 40 IJAB CNCc1nc(C)c2c(n1)N(CCc1cn(CC3CCCCC3)c3ccccc13)C(=O)CC2 72380167 GVKFFRMJBJOMCY-UHFFFAOYSA-N 445.611 4.561 0 40 IJAB CCC(=O)N1CCC[C@H](C(=O)N(Cc2cccc(OC)c2)C23CC4CC(CC(C4)C2)C3)C1 79020094 CIOIGWJNIAFCQV-QKNOUNDKSA-N 438.612 4.641 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N3CCCc4ccccc43)cc2)S(C)(=O)=O)c1 222386788 HCMPZABBVNEMPL-UHFFFAOYSA-N 448.588 4.863 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)C 222680879 URLJQDVCVOGASM-HNNXBMFYSA-N 437.367 4.659 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccc(C)cc2)cc1 223119823 RZIJANCPUCCLTC-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224154913 BSTOYYNODWLCBH-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2C)cc1 224206712 DOAGUKAMDGGEQY-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224477369 UGQRAMNMHYNAFK-IBGZPJMESA-N 425.331 4.619 0 40 IJAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224595780 LAFYYTYWVRZAIP-NRFANRHFSA-N 433.017 4.559 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224740344 QHCPRENPJSAYGL-JOCHJYFZSA-N 430.589 4.639 0 40 IJAB COc1ccc(N(CCCC(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)cc1 224756632 OMFFAZHBMGKMPT-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 224971075 HXCXHQWGELGOLQ-DEOSSOPVSA-N 440.653 4.850 0 40 IJAB COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225145370 MDWDUMMFOVUBPZ-GOSISDBHSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 225252464 YHRYRAWWZOVIFN-OAQYLSRUSA-N 430.976 4.669 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225517708 KGHFPLKCOQWIRO-SFHVURJKSA-N 433.017 4.824 0 40 IJAB COc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)cc1Cl 225922318 SPQPRYYEHZYMHU-UHFFFAOYSA-N 449.956 4.533 0 40 IJAB Nc1ccc(-c2cccc(C(=O)N3CCC[C@H](Cc4cccc5ncccc45)CC3)n2)cn1 257317313 VJGKYBVTVLYMKE-IBGZPJMESA-N 437.547 4.759 0 40 IJAB C[C@@H](C(=O)Nc1ccc2ccccc2c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408553758 BCKIIVOZSQAWPA-ZDUSSCGKSA-N 437.348 4.940 0 40 IJAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)c1 408637646 MJJCVAWSMYLBJN-UHFFFAOYSA-N 437.308 4.733 0 40 IJAB COc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409248835 RLKZEOZXBBWQSH-CXUHLZMHSA-N 437.304 4.677 0 40 IJAB O=C1S/C(=C/c2cc3ccccc3oc2=O)C(=O)N1Cc1ccc(Br)cc1 409358022 JSSDTPMWXBLEHB-LICLKQGHSA-N 442.290 4.792 0 40 IJAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 409411246 VDXHYTGMQOIQJD-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB Cc1ncc(COc2cc(C(F)(F)F)nc3ccc(I)cc23)cn1 505570509 LJEQBRVZBYCYCN-UHFFFAOYSA-N 445.182 4.536 0 40 IJAB COc1cc(Br)c(CNC(=O)c2nc3ccccc3cc2Cl)cc1OC 564617384 YYVXFZUUVXRQGP-UHFFFAOYSA-N 435.705 4.598 0 40 IJAB CN1[C@H]2CC[C@H]1CC([C@H](NC(=O)c1cccc3nc(O)oc13)c1ccc(Cl)cc1)C2 584578005 JHRHCCPTOABSNG-ABSDTBQOSA-N 425.916 4.531 0 40 IJAB O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(c2cccc(Nc3ncc(Cl)s3)n2)CC1 585263499 OEKLUUWNUZHYLU-LSDHHAIUSA-N 448.976 4.532 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(F)cc2)c1C 871998 ZBXUTSJIVIMVLR-UHFFFAOYSA-N 430.432 4.626 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1C 915443 GATPLZCGJPIMHP-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB O=C(CN(C(=O)c1nsc(Cl)c1Cl)c1ccc(F)cc1)NC1CCCCC1 1372017 YCBBEPIBNUGAOI-UHFFFAOYSA-N 430.332 4.685 0 40 IJAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)cc2)cc1OC 1443362 QSMMWWUBJKPDMB-AREMUKBSSA-N 447.531 4.817 0 40 IJAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2c(C)cc(C)cc2C)cc1 3187901 SLRRYQAAGPBVDO-XMMPIXPASA-N 448.588 4.675 0 40 IJAB CCOC(=O)c1c(NC(=O)CNc2cccc(C(F)(F)F)c2)sc2c1CCCC2 3273114 YURVSWWWWVEVGQ-UHFFFAOYSA-N 426.460 4.873 0 40 IJAB Cc1ccc2c(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cc(=O)oc2c1 3366860 UIUWBXVWRZSAFS-INIZCTEOSA-N 439.562 4.893 0 40 IJAB Cc1ccccc1Nc1nnc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)s1 3426585 TZYLHTGAWUCQPW-HNNXBMFYSA-N 430.942 4.668 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(C3CCCCC3)C[C@]2(O)C(F)(F)F)c1 4860226 YVYYYARQMKSIPB-NRFANRHFSA-N 426.479 4.917 0 40 IJAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)cc2c1 6408981 FNUAGFGHDLALKT-JOCHJYFZSA-N 448.615 4.714 0 40 IJAB Cc1ccccc1COc1ccc(Cl)cc1/C=c1/sc2nc3ccccc3n2c1=O 6459916 XVQUYUVBFUEOLT-LPYMAVHISA-N 432.932 4.998 0 40 IJAB CCOc1ccc(CNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1OCC 9062745 SGFJCYGZMVAZQY-UHFFFAOYSA-N 448.966 4.805 0 40 IJAB COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)/C=C/c2ccccc2Cl)cc1 9288805 UNODWSKLYGXKAH-JLHYYAGUSA-N 445.910 4.968 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccco1 9377204 WPSCNUROMCNTSJ-XMMPIXPASA-N 440.499 4.838 0 40 IJAB CCn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1cccs1 9390523 MWGYSFIWAVVMLM-SECBINFHSA-N 428.370 4.848 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc1OC 9488688 LLDXJAWHNLCLID-JOCHJYFZSA-N 446.459 4.555 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1Br 9504291 SJGFRGBNHNOPHB-UHFFFAOYSA-N 439.737 4.590 0 40 IJAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1sc2ccccc2c1Cl 10119903 QXDMTBCPVSHEKW-UHFFFAOYSA-N 441.925 4.982 0 40 IJAB c1ccc(Cn2c(CN3CCCCC3)nnc2SCc2nnc(-c3ccccc3)o2)cc1 10287763 QRIVOKJVXBFGDZ-UHFFFAOYSA-N 446.580 4.655 0 40 IJAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4cccc(OC)c4o3)cs2)cc1 10748904 YRITUNHWUNTHQV-UHFFFAOYSA-N 442.518 4.611 0 40 IJAB CC(C)CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 12637871 DTDSBNJQKFHNJN-FQEVSTJZSA-N 449.020 4.870 0 40 IJAB CCOc1cc2c(cc1NC(=O)c1cc(C)nc3c1cnn3Cc1cccs1)O[C@H](C)C2 12863732 MTLXJHVRULMVBL-OAHLLOKOSA-N 448.548 4.824 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccco1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870714 YOISSCIETIADAI-QFIPXVFZSA-N 446.532 4.731 0 40 IJAB c1cncc(-c2nnc3n2[C@@H](CSc2nc(-c4ccco4)nc4ccccc24)CS3)c1 12979517 RXOWEWQPGDCEDQ-HNNXBMFYSA-N 444.545 4.982 0 40 IJAB CC[C@@H](C)[C@@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1 13061132 DATVPMCPZMIQJL-HOYKHHGWSA-N 436.552 4.671 0 40 IJAB COc1ccc([C@@H]2CC(O)=Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)cc1O 13552617 BGIDCMDJGYQRFC-SFHVURJKSA-N 441.491 4.784 0 40 IJAB O=C1c2cc(OCCN3CCCCC3)ccc2-c2ccc(OCCN3CCCCC3)cc21 13633256 WECMFRPBWSBCEU-UHFFFAOYSA-N 434.580 4.627 0 40 IJAB COc1cc(CC(=O)N(Cc2ccccc2)[C@@H](C)Cc2cccs2)cc(OC)c1OC 14628745 MGSIQXDODACLKR-SFHVURJKSA-N 439.577 4.976 0 40 IJAB O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1cccc(OCc2ccccc2)c1 17097630 ATOOFWHMVNLHJK-UHFFFAOYSA-N 431.561 4.993 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1 17098415 AVWRZSJGZNUEJN-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1cccc(Cl)c1 17207395 KSQIUEIREUNRCB-UHFFFAOYSA-N 428.876 4.967 0 40 IJAB C[C@H](Sc1nnc(-c2ccc[nH]2)o1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 18366489 KRDXEFIENVGHFK-VIFPVBQESA-N 427.536 4.945 0 40 IJAB C[C@@H](c1ccccc1)n1c(SCC(=O)N(C)Cc2ccsc2)nc2ccccc2c1=O 18550962 MOMCLTQPSRWPJN-KRWDZBQOSA-N 449.601 4.818 0 40 IJAB O=C(N[C@H](c1ccccn1)C1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccc(F)c1 19400806 QGPSDQPPSKYWBU-DEOSSOPVSA-N 439.481 4.882 0 40 IJAB CCCc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)c2sc(NC)nc2C)n1 19525664 WRELXSSWMJUCGQ-SFHVURJKSA-N 436.585 4.583 0 40 IJAB CC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2cccc(OC)c2)C1 19641244 DEEOVNPDQYMCIE-CQSZACIVSA-N 444.553 4.717 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1C 19645954 RHXLBKLBNHTQKN-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB Cc1nn(C(C)C)c(C)c1CN1CC[C@@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)C1 19761750 LGUXFZCFSXMHDW-HXUWFJFHSA-N 433.600 4.757 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3cccc(-c4ccc(F)cc4)c3)C2)ncc1C(=O)N(C)C 19763398 RMAGXIVUHGKFLB-JOCHJYFZSA-N 432.543 4.673 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 19933484 HVKPWGVQJGEYIE-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1 20327024 IDIKVLNYUUPFBD-SFHVURJKSA-N 432.586 4.555 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2ccc(C)c(Cl)c2)cc1 20493604 OVTVKDBQCVIFTO-UHFFFAOYSA-N 434.989 4.553 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)COc1ccc(C)cc1OC)c1ccccc1 20919308 AQLPKLOHCJLYRY-RUZDIDTESA-N 449.503 4.623 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NCCc1ccc(C(F)(F)F)cc1 21556695 BQTCSKMUKVRHDW-JOCHJYFZSA-N 440.465 4.926 0 40 IJAB COc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CCCN(c2ccc(-c3ccco3)nn2)C1 23143053 WWDGCAHUIATCLO-AWEZNQCLSA-N 446.429 4.619 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cnc(SC)n1-c1ccccc1 23258988 PKKKHCVIVIKILA-UHFFFAOYSA-N 442.972 4.657 0 40 IJAB Cc1c(NCC(=O)Nc2cccc(Cl)c2)cccc1C(=O)N1CCc2sccc2C1 24984653 ZFICFSQGTXNFLK-UHFFFAOYSA-N 439.968 4.959 0 40 IJAB Cc1cc(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c(C)n1CCc1ccc(F)cc1 24988113 MPDILDYNKZSLPN-FQEVSTJZSA-N 426.315 4.797 0 40 IJAB CCCCc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)s1 26096307 VFTSAHDLOCXSJP-UHFFFAOYSA-N 429.855 4.991 0 40 IJAB CCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)COc3ccccc3Cl)ccc21 26121335 JMIDJWQAQXJYTN-UHFFFAOYSA-N 440.975 4.959 0 40 IJAB COc1cc2c(cc1NC(=O)CSc1nnnn1-c1cccc(C)c1)oc1ccccc12 28611787 FINYYOUUINRQMG-UHFFFAOYSA-N 445.504 4.610 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C1CC1)Nc1ccc(Br)cc1 32604130 IXCRFNPKXRNGMQ-UHFFFAOYSA-N 447.333 4.912 0 40 IJAB O=C1CCCN1c1cc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)ccc1Cl 32744598 MWVKFDWMHIZZEC-UHFFFAOYSA-N 440.927 4.781 0 40 IJAB CCOc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccc(F)cc3)n2)cc1 33325203 NWIKTSLMHSUQSA-UHFFFAOYSA-N 433.439 4.959 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2ccccc2CC)cc1OC 33383212 MSOYNGRPXMMTRO-UHFFFAOYSA-N 425.266 4.513 0 40 IJAB COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)/C=C\c1ccc(O)c-2c1 33955109 WCZWUYYJZVBKDZ-ZQMQQCDVSA-N 435.520 4.704 0 40 IJAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)sc1C 35655224 CDVMHZPIAJFHDX-OAHLLOKOSA-N 436.566 4.522 0 40 IJAB CCOC(=O)Nc1ccc2c(COc3ccc(Br)cc3F)cc(=O)oc2c1 35941823 IIZGSTLQCUHLBB-UHFFFAOYSA-N 436.233 4.842 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 40018306 UPPJAEXWSLHVNA-IBGZPJMESA-N 440.565 4.608 0 40 IJAB COc1ccc([C@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)cc1 57486770 DRVYSUBQBQHJMW-HNNXBMFYSA-N 436.899 4.745 0 40 IJAB O=C(OCc1ccc(OCc2ccccn2)cc1)c1nn(-c2ccccc2)c2c1CCC2 58051481 NHJGUIFGZKFDIE-UHFFFAOYSA-N 425.488 4.692 0 40 IJAB COc1c(C)cnc(CN(C)C(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1C 58167497 JECJNWPIBIBERF-UHFFFAOYSA-N 434.471 4.630 0 40 IJAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 61238416 NLNWATZVNLGNOQ-UHFFFAOYSA-N 428.319 4.890 0 40 IJAB CCOc1ccc(-c2noc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1OC 64949568 GEUPBDBLDXODHV-UHFFFAOYSA-N 440.459 4.510 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)NCCC4=CCCCC4)nccn3n2)cc1 67290318 IHUVVELGJQGSCX-UHFFFAOYSA-N 436.581 4.894 0 40 IJAB CC(C)Cc1noc(CN2CCC([C@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 69877826 HXSINJVSKYANPW-JOCHJYFZSA-N 439.604 4.957 0 40 IJAB O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1nc(-c2cccnc2)cs1 70655561 GHYVOSMODAEYFS-UHFFFAOYSA-N 441.563 4.547 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3cc(F)cc(F)c3)nc3ccsc3c2=O)c1 72328268 WGWCGUZDFFWEHB-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB COc1ccc(CCN2CCc3nc(C4CCN(C5CCCCC5)CC4)ccc3C2=O)cc1 72355737 SUIUYEJSSKIOJI-UHFFFAOYSA-N 447.623 4.843 0 40 IJAB O=C(Nc1ccc2[nH]ccc2c1)[C@@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2 72401474 SOGYFCVOEIRUBO-YKSBVNFPSA-N 443.547 4.838 0 40 IJAB O=C(c1cccnc1Nc1cccc(F)c1)N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1 95459330 AZSXGDVTLRGZIP-KRWDZBQOSA-N 446.404 4.672 0 40 IJAB COc1cccc(-c2cccc3c([C@H]4CN(C(=O)Nc5cccc(C)c5)CCO4)ncn23)c1 96155877 UCESZGIFLFWFNX-XMMPIXPASA-N 442.519 4.924 0 40 IJAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3sccc3C)CC2)Oc2ccccc21 96243265 NTOXQZLVKDWLHR-LJQANCHMSA-N 440.609 4.856 0 40 IJAB Cc1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1C 101115049 YCPLYLACUXHNFJ-RKAKKKFESA-N 429.362 4.592 0 40 IJAB CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101185156 YHWRGPPHBFCXQM-ZLNRFVROSA-N 448.906 4.790 0 40 IJAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc2)c1 205783098 WGZGEOAMBJKGST-UDWIEESQSA-N 425.506 4.562 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)CC1 219461008 UIGGIAIFSYUTGC-UHFFFAOYSA-N 447.966 4.891 0 40 IJAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(C)(C)C)cc1 219702416 QBWDJXSRNJJBCV-SFHVURJKSA-N 438.593 4.635 0 40 IJAB CC[C@@H](C(=O)Nc1cc(C)ccc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682223 KXQJQSRBUCAHDJ-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCCc4ccccc43)cc2)S(C)(=O)=O)c1 222384290 XIYJHMWMFLSGPH-UHFFFAOYSA-N 448.588 4.863 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 223237564 WGKVQCLFPBQZFE-KKSFZXQISA-N 449.016 4.559 0 40 IJAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)C(C)C)cc1 223486111 GRHJWPMHXOCOPA-RUZDIDTESA-N 448.538 4.877 0 40 IJAB Cc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224098957 DKEVWLKFAWGEGI-JOCHJYFZSA-N 436.596 4.673 0 40 IJAB Cc1cc(C(=O)N2CCc3ccccc32)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224219285 WBLWIWNOHHGOKW-UHFFFAOYSA-N 440.952 4.676 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1 225575308 HGNNNKZLDDJMKQ-RPWUZVMVSA-N 447.608 4.774 0 40 IJAB O=C(COc1ncnc2ccccc12)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257238659 HLYXBDSHLDWCJF-NRFANRHFSA-N 448.910 4.605 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC2(CC1)CO[C@@H](Cc1cccc(F)c1)C2 257241045 HWJUBVJRFCKZKK-DEOSSOPVSA-N 436.571 4.676 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCC4CCN(C)CC4)CCOCC3)c2)c1 257309030 TZGMIDXBTCNITI-UHFFFAOYSA-N 434.624 4.768 0 40 IJAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCc3cccnc3)CCOCC2)c1 257330380 XOCUMEGSSHYNFM-UHFFFAOYSA-N 434.511 4.552 0 40 IJAB CCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1NC(=O)c1ccccc1F 408556656 IXSRNTXGTGNEGN-INIZCTEOSA-N 442.512 4.516 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Br)c2)o1 408618552 DITMDQIADMDINW-UHFFFAOYSA-N 434.315 4.547 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 409272448 QJDRBBAQVQZZET-MRVPVSSYSA-N 442.151 4.606 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4C)n3C)oc12 409330669 LSZMUXVMHIXUJM-UHFFFAOYSA-N 442.928 4.930 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1cc(Cl)c(Cl)cc1Cl 409382960 YXKAMCXNPHVHOW-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB Cc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570651 MXTQQPHUVXJQGU-UHFFFAOYSA-N 435.564 4.874 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)Nc4ccn(-c5ncccc5F)n4)cc3)o2)c1 677641195 QJRJNWAJQLLNSW-UHFFFAOYSA-N 440.438 4.684 0 40 IJAB CC(=O)Nc1cc(C(=O)N[C@](C)(CO)c2cc(Cl)cc(Cl)c2)cc(C(F)(F)F)c1 1157975642 DCTBJXVIZOPHAV-GOSISDBHSA-N 449.256 4.608 0 40 IJAB O=C(NCc1ccc(C2CCC2)cc1)NC[C@@](O)(c1ccc(Cl)cc1)C(F)(F)F 1686107611 QDKSWPNQQWRMSM-HXUWFJFHSA-N 426.866 4.857 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 696066 QTXQQGGKXDHLKC-UHFFFAOYSA-N 429.929 4.985 0 40 IJAB COc1ccc(OC)c(-c2csc(N(C[C@H]3CCCO3)C(=O)Cc3ccccc3)n2)c1 881104 JDBCESQRTMGRJD-LJQANCHMSA-N 438.549 4.582 0 40 IJAB COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2ccc(C)cc2[nH]c1=O 1224164 YOIBFDVRJGMWOZ-UHFFFAOYSA-N 444.560 4.639 0 40 IJAB CCCOc1ccc(C(NC(=O)c2ccccc2C)NC(=O)c2ccccc2C)cc1OC 2172476 BKCTVCCDGJHXHX-UHFFFAOYSA-N 446.547 4.959 0 40 IJAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2420777 TUCIOZXOPFXYTB-FQEVSTJZSA-N 447.516 4.800 0 40 IJAB CC(C)(C)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 2627904 QDMBAVGDABAMCV-JOCHJYFZSA-N 448.350 4.697 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1[nH]c(C)c(C(C)=O)c1C)oc1ccccc12 2637788 SUCJIYGCRQJUKY-HNNXBMFYSA-N 448.475 4.926 0 40 IJAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2cc(Cl)ccc2s1 3423422 NMQGXUQMLUKTNT-UHFFFAOYSA-N 433.986 4.701 0 40 IJAB CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F 6821299 STQAOONVQUCQKU-GDLCADMTSA-N 430.858 4.734 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1F)c1ccc(Cl)cc1Cl 8810493 KSLXKMMITJIKRS-UHFFFAOYSA-N 445.343 4.996 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1F)c1ccccc1F 8810687 NDRHTCFIMCAUHE-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)s2)cc1 9372975 HYGXYQSQCJPQIY-UHFFFAOYSA-N 442.353 4.723 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2C)cc1 9448816 OSGXLBSYAHFMIJ-UHFFFAOYSA-N 432.545 4.849 0 40 IJAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9463675 ZYXCRKUFGPNUAF-MRXNPFEDSA-N 438.601 4.607 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccnc2)cc1 9679302 LNFFEGLEOLLZEK-XMMPIXPASA-N 438.487 4.707 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NCc1ccccc1CN(C)C 9917500 OOPNRKGJABIUIC-UHFFFAOYSA-N 438.369 4.811 0 40 IJAB C[C@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccccc1F 9933740 ACETWRRRPQQQJL-INIZCTEOSA-N 443.486 4.937 0 40 IJAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 10119937 ILKPXYBQMXNXLG-FMIVXFBMSA-N 443.488 4.773 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)cc1)N(CCN(C)C)C3=O 10233057 WVSACPCGHDIJDM-LJQANCHMSA-N 431.319 4.515 0 40 IJAB CCOc1ccccc1[C@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 10352987 RCHDZQWYKHAYIX-JOCHJYFZSA-N 448.548 4.730 0 40 IJAB COc1ccccc1C1=NN(C(=O)c2cccc(F)c2)[C@@H](c2ccc3nccnc3c2)C1 12422080 VZANZPJMZJALSI-HSZRJFAPSA-N 426.451 4.769 0 40 IJAB COc1ccccc1-n1c(S[C@@H](C)c2nc(C(C)C)no2)nnc1N1CCCCC1 12527623 MHXPKWNUNKYESU-HNNXBMFYSA-N 428.562 4.626 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 12637120 XEGXZFMVUVJGKL-FQEVSTJZSA-N 440.594 4.663 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Br)c2)cc1 12855174 NJMHOOCTIYEKBV-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1 13330934 QIENDBJLZKXBFF-UHFFFAOYSA-N 427.957 4.823 0 40 IJAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 13526352 UIAUKFUJCSXMLD-LJQANCHMSA-N 433.504 4.716 0 40 IJAB COc1cccc(-c2nc(C)c(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)s2)c1 13689976 FEACYEBMIRDVSQ-UHFFFAOYSA-N 442.968 4.904 0 40 IJAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccc(CN2CCCC2)cc1 14134633 HVUIZZCOMOSXFJ-FQEVSTJZSA-N 434.609 4.710 0 40 IJAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1 15881008 XWSDDUCZKTZFJL-UHFFFAOYSA-N 436.320 4.892 0 40 IJAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1 18141585 PRWRJGNDJHHWEO-CAOCKLPOSA-N 426.516 4.971 0 40 IJAB Cc1ccnc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccccc3c2=O)c1 18775129 YNLLUMFLXIUMEQ-UHFFFAOYSA-N 445.479 4.571 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)c(C)c1 19132648 XXSXOGUVRUPSCV-YZGWKJHDSA-N 446.542 4.505 0 40 IJAB Cc1ccc2c([C@H](O)CN3CCC4(CC3)C[C@@H](O)c3cc(Cl)ccc3O4)c(C)[nH]c2c1 19219606 YJFWRHJPFLVMIQ-FGZHOGPDSA-N 440.971 4.822 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)C1(C[C@@H]2CC(c3cccc(F)c3)=NO2)CCOCC1 19293673 DZZOYENIAZGZBA-NRFANRHFSA-N 444.934 4.518 0 40 IJAB CCOc1ccccc1C(=O)N1CCCC[C@H]2CN(C(=O)c3oc4ccccc4c3C)C[C@H]21 19520101 VSWDVKBDYIJTCW-SIKLNZKXSA-N 446.547 4.907 0 40 IJAB Cc1nc([C@]2(O)CCCN(C(=O)CC(C)C)CC2)sc1COc1ccc(F)c(F)c1 19705176 BRBNCDXXNNXNBI-QFIPXVFZSA-N 438.540 4.555 0 40 IJAB CCc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C(=O)OC(C)C)o2)cc1 20197188 NAAYEZWTKNFGFU-UHFFFAOYSA-N 439.537 4.519 0 40 IJAB C[C@H]1Cc2cc(C(=O)NCCC3=CCCCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449353 PIKOXYDSARYFEF-KRWDZBQOSA-N 442.556 4.586 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 20802735 GHJGQCZFUMGEOB-PKTZIBPZSA-N 449.551 4.596 0 40 IJAB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)o1 21545950 INZSEQRHHPNZDO-UHFFFAOYSA-N 425.297 4.568 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(NC(=O)C(C)(C)C)c1 24778434 NUUDNJDWRAGZPJ-UHFFFAOYSA-N 436.339 4.689 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1 24864392 NIAUKWHDPUHPJG-UHFFFAOYSA-N 430.961 4.743 0 40 IJAB CC(=O)c1sc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)nc1-c1ccccc1 25910252 PGBMAGCIDVRREC-UHFFFAOYSA-N 433.537 4.552 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 27344517 QOQUKCKXRAULSY-JOCHJYFZSA-N 440.950 4.849 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2cc(Cl)ccc2C)cc1OC 35376972 CXHHNILTZAVSLO-UHFFFAOYSA-N 445.684 4.913 0 40 IJAB O=C(N[C@H](c1ccc(F)cc1)C1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1 40117385 NWICBGOKXVFESG-QHCPKHFHSA-N 426.507 4.865 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCc1ccc(F)cc1Cl 57487329 WGHXAHDSVFKEJY-UHFFFAOYSA-N 445.281 4.967 0 40 IJAB O=C(CNc1ccc(Br)cc1F)N1N=C(c2ccco2)C[C@@H]1c1ccco1 58381771 HWGAQWXZBAIPEO-MRXNPFEDSA-N 432.249 4.564 0 40 IJAB O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cc(Br)co2)s1 58407499 LWTZYJPSBXMLPN-MLPAPPSSSA-N 442.697 4.700 0 40 IJAB CC[C@H](Nc1ncc(-c2cnccn2)c(-c2cccs2)n1)c1ccc2c(c1)OCCO2 72338765 YTXMAAQJRPUCAD-KRWDZBQOSA-N 431.521 4.997 0 40 IJAB CC(C)Sc1ccc(CC(=O)N2CCC(Oc3ncccc3Br)CC2)cc1 96096982 NYHQANFNHKOFAI-UHFFFAOYSA-N 449.414 4.957 0 40 IJAB CN(C)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1c(F)cccc1Cl)CC2 102451868 IELUKTONTTYAND-OWBHPGMISA-N 438.886 4.759 0 40 IJAB CC(C)C(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)CC1 104740361 KTUZPZJLEPPVEK-ZPHPHTNESA-N 443.547 4.645 0 40 IJAB C[C@@H](NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)c1ccc(F)cc1 219165465 ZJJXAXLIKIEYLX-CQSZACIVSA-N 444.915 4.532 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 220375711 RRAONGPWDJYECV-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220720504 YEQXWJLOWKTFIV-YLJYHZDGSA-N 437.005 4.687 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 223047544 NNEAJIUPRGZQJV-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 223124035 UFAKHXSLTKSIFT-OALUTQOASA-N 442.575 4.834 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 223357186 GDFLBLKBFVFPLS-NRFANRHFSA-N 430.976 4.749 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1C 223487628 OIMQQYJFDNGWIC-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCCc1ccccc1)c1ccccc1 223546306 FANTZRUIQKPRJT-SANMLTNESA-N 430.548 4.534 0 40 IJAB CCOc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 223555414 XSTNLFGFMULFNH-MOHJPFBDSA-N 448.588 4.975 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223842009 KIUXSCOVQBJZOQ-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 224153514 VLUJHLROWPDAOV-SANMLTNESA-N 446.566 4.843 0 40 IJAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 224561080 YKIWYLKCJOZDQP-OAHLLOKOSA-N 430.913 4.547 0 40 IJAB CCC1(CC)C[C@@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2OC)c2ccccc2O1 224662837 CSGLPYBNNLMNNU-OCKXMSAZSA-N 425.525 4.924 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224765879 DHASSNXYFLFFMQ-RUZDIDTESA-N 432.539 4.533 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 224912831 CEHGPOQRRCBMGJ-INIZCTEOSA-N 437.367 4.624 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(OC(C)C)cc2)c1 225151245 HSVNKELBGNWUCI-HAHDFKILSA-N 434.561 4.931 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225543049 RVGGNVVGINWMLE-AREMUKBSSA-N 428.576 4.540 0 40 IJAB c1cncc(COc2ccccc2CN2CCOC[C@H](Cc3cnc4ccccc4c3)C2)c1 257247780 JALVGRXCLHCDBB-XMMPIXPASA-N 439.559 4.900 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(F)cc3)n2)c1 408696565 CHCOHGXMQZRKCI-UHFFFAOYSA-N 432.455 4.651 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)cc1OC 408725709 GWLAIHBPXHXYRM-RQZCQDPDSA-N 438.427 4.829 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 408917880 CHITYNFOMKDHRM-YCIYHOANSA-N 444.328 4.898 0 40 IJAB COc1ccc(-n2cccc2/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1 408951394 JBCHBBQXKGTJLI-JWGURIENSA-N 434.517 4.910 0 40 IJAB Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1C 409389657 HZZAFASRPAFBRR-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB C[C@H]1CN(C(=O)c2cccc(F)c2F)c2ccccc2N1C(=O)c1cccc(F)c1F 537454757 UQDBEKJQZFHTNX-ZDUSSCGKSA-N 428.385 4.939 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 586016242 YNOCYLOIYPWEKH-CQSZACIVSA-N 440.384 4.854 0 40 IJAB CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(Cl)cc1Cl 641174 XIDCGANKGSTUQS-GOSISDBHSA-N 436.364 4.824 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 904266 ZIIQQEOHANTYNQ-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)OC(C)C)n2-c2ccc(Cl)cc2)cc1 977028 PCUUYEASWDFOTG-UHFFFAOYSA-N 430.961 4.885 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccs1 2220050 YSGBORYTTXOGID-UHFFFAOYSA-N 432.880 4.947 0 40 IJAB CCCc1nc2sc3c(SCC(=O)OCC)ncnc3c2c2c1COC(C)(C)C2 2298931 YMUXMSWUUKSPLC-UHFFFAOYSA-N 431.583 4.699 0 40 IJAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N(C)C3CCCCC3)cc12 3238198 MXTAHMLLJIJZHF-UHFFFAOYSA-N 445.972 4.997 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c(OC)c1 3521593 MWUCPPJGRMFHPL-UHFFFAOYSA-N 446.532 4.630 0 40 IJAB O=C(/C=C/c1ccccc1Cl)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 8869375 OWYDQCGXIHFGJT-JNCYCUAHSA-N 439.964 4.722 0 40 IJAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(NC(=O)c2cccs2)cc1 8983702 CWVPQKQCZQOZRD-UHFFFAOYSA-N 442.924 4.745 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc3[nH]c(C)c(C)c3c2)c1C 9125195 RHNHUKTXHQWCGT-OAQYLSRUSA-N 433.552 4.661 0 40 IJAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 9255025 NSWYHFMDNIKAKC-UHFFFAOYSA-N 439.493 4.983 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(Cc2ccccc2)c1C 9461945 FNYFCELILFXTHH-UHFFFAOYSA-N 432.549 4.718 0 40 IJAB Cc1sc2ncn(CC(=O)N(C)Cc3ccc(Cl)s3)c(=O)c2c1-c1ccccc1 9495301 FUHRQJODJNMPKX-UHFFFAOYSA-N 443.981 4.807 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)c1 9510685 MGVKUPAFJCNSAV-OAQYLSRUSA-N 432.863 4.990 0 40 IJAB Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)NC3CC3)nnc2-c2cccc(Cl)c2)c1 9581193 REOOFXPGQGYMNW-HNNXBMFYSA-N 426.973 4.964 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3coc4cc(OC)ccc34)cc2)cc1 9588482 RGUWSDHZTRCWGP-UHFFFAOYSA-N 430.460 4.884 0 40 IJAB Cc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCO4)cc1C 9610735 RXWCHKVXHFRWJA-UHFFFAOYSA-N 429.447 4.765 0 40 IJAB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2Br)c2ccccc2)c1 9666417 DYLUEFSTUUJSSG-FQEVSTJZSA-N 440.293 4.995 0 40 IJAB CS(=O)(=O)c1cccc(NC(=O)CNc2cc(Cl)ccc2Oc2ccccc2)c1 9689992 ZOWWFMVRRUVNMC-UHFFFAOYSA-N 430.913 4.586 0 40 IJAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cccc(Oc2ccccc2)c1 9749856 IZBVQJIHTKISFH-UHFFFAOYSA-N 442.471 4.950 0 40 IJAB COc1ccc([C@H](CNC(=O)c2ccc(NC(=O)c3cccs3)cc2)N2CCCC2)cc1 9767458 SMNHUSULSQCYEU-QFIPXVFZSA-N 449.576 4.576 0 40 IJAB Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003890 BBXVGJWGFVOEFK-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1 10128282 GVYZGDDBECJEIR-XMMPIXPASA-N 436.577 4.647 0 40 IJAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1 10253619 FDKNKJWJZZVFGU-UHFFFAOYSA-N 443.575 4.854 0 40 IJAB COc1ccc(-c2cc(NS(=O)(=O)c3cccc(C(C)=O)c3)ccc2OC(F)F)cc1 10515763 STQQQXMKCVICNE-UHFFFAOYSA-N 447.459 4.967 0 40 IJAB COC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12 11852507 PELNZENECXEVKP-QHCPKHFHSA-N 432.545 4.727 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)cc1 12494008 DOYWXDLNSJOFBQ-UHFFFAOYSA-N 430.533 4.738 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1 12882284 NIJFJJRFPCYAHC-UHFFFAOYSA-N 436.581 4.513 0 40 IJAB O=S(=O)(NCc1csc(-c2ccccc2)n1)c1ccc(Cl)cc1C(F)(F)F 12890988 GYFQYTBHNNWTMX-UHFFFAOYSA-N 432.876 4.961 0 40 IJAB Cc1nc(Sc2nc3sc4c(c3c(=O)n2C)CCCC4)c2c3c(sc2n1)CCC3 13075674 LWDYWELUQMJEJC-UHFFFAOYSA-N 440.619 4.827 0 40 IJAB Cc1cccc(C)c1-n1c(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2ccccc2c1=O 13146113 JEKXHODCBYRYDR-CALCHBBNSA-N 435.593 4.599 0 40 IJAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)c3cc4ccccc4o3)CC2)C1 19019820 RVUJOLSRGQMZPF-UHFFFAOYSA-N 432.520 4.627 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cccnc2)C1 19448869 LZBHGUMAFLPQBE-NDEPHWFRSA-N 441.575 4.738 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(Cc4ccc(OC)c(CO)c4)C3)noc2n1 19522014 JUSLJYKMPXBNHA-HNNXBMFYSA-N 449.473 4.685 0 40 IJAB Cc1c(C(=O)N2CCC(c3cc(C(=O)N4CCCC[C@@H]4C)on3)CC2)oc2ccccc12 19566054 ZXVSWWMGMRKOLB-INIZCTEOSA-N 435.524 4.764 0 40 IJAB Cc1nnc2n1C[C@H](c1cccc(C(=O)Nc3cccc(CCc4ccccn4)c3)c1)CC2 19698209 QJZHDBVUHMHGDW-HSZRJFAPSA-N 437.547 4.749 0 40 IJAB O=C1CCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2C(=O)CCc2ccccc2)N1 19713497 MZOYQHWQCJIZLD-HKBOAZHASA-N 430.470 4.649 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 20451611 RWUUCXBIWWQVAN-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccc2)CC1 20458566 KUFKYIDKUKQRHB-UDWGGLNASA-N 446.635 4.716 0 40 IJAB O=C(c1ccc(Cn2cccn2)cc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 22101594 HOHSSIVEQIDITK-UHFFFAOYSA-N 431.517 4.611 0 40 IJAB CSc1ncc(Cl)c(C(=O)NC[C@@H](c2ccc(C(C)C)cc2)N2CCCCC2)n1 28292749 YXPDMAIECOAVCV-IBGZPJMESA-N 433.021 4.932 0 40 IJAB O=C(Nc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1)c1ccc(F)cc1 30867396 VXDZBUYTZQCPCM-DEOSSOPVSA-N 425.463 4.992 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1cc(Br)c(O)c(Br)c1 32116442 QEBLVTFUMMQEEU-UHFFFAOYSA-N 435.499 4.588 0 40 IJAB Cc1sc2nc(SCC(=O)N[C@@H](C)c3ccco3)[nH]c(=O)c2c1-c1ccccc1 32745430 HNHWARLAMJKMSC-LBPRGKRZSA-N 425.535 4.523 0 40 IJAB O=C(c1cc2c(s1)CCCC2)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 32789121 NJYXUFVPQBWWHL-CQSZACIVSA-N 434.487 4.708 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2)cc1OC 33741137 MYIXLVGIXOMUGA-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB CCc1cc2c(CSc3nnc(C4CC4)n3Cc3ccccc3)cc(=O)oc2cc1O 36819045 ADOGKEQDVPOOFU-UHFFFAOYSA-N 433.533 4.871 0 40 IJAB CC(C)OC(=O)Cc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1 48314703 BNERHNKJBOMDMS-UHFFFAOYSA-N 449.620 4.544 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3c(C)cccc3Cl)n(-c3ccccc3)c(=O)c2[nH]1 67236884 CYNJZYUAUNBUSN-UHFFFAOYSA-N 438.940 4.715 0 40 IJAB Cc1cc(C)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)n1 71821428 PPMMEJCKXFCAOQ-UHFFFAOYSA-N 432.977 4.540 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 72354777 JUMPVNRSQJXGAN-NRFANRHFSA-N 436.943 4.684 0 40 IJAB COc1ccc(CCNC(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)cc1OC 95473990 ZAGZUQIXPMXXPF-HXUWFJFHSA-N 426.944 4.692 0 40 IJAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1 205783595 RTHCEHLBHWGZHU-UDWIEESQSA-N 425.506 4.562 0 40 IJAB O=C1S/C(=C/c2cccs2)C(=O)N1Cc1ccc(I)cc1 215212492 FOESMKUMBWRSHI-MDWZMJQESA-N 427.288 4.589 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220431291 JNTFDLKRCBVUFW-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(C)C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222494531 VFUHWZFGYCBQJT-SFHVURJKSA-N 438.977 4.655 0 40 IJAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 223121697 ZZFLVFJFTSXMCD-LJQANCHMSA-N 445.003 4.710 0 40 IJAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 224177644 IDTFASAOARNBNB-GOTSBHOMSA-N 440.528 4.748 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 224393345 CMDLOGIVZPVVDH-DEOSSOPVSA-N 440.559 4.688 0 40 IJAB COc1ccc(CCCNC(=S)Nc2ccc(Br)cc2F)cc1OC 225627741 SPRJDLVFVOFMBQ-UHFFFAOYSA-N 427.339 4.525 0 40 IJAB CCOC(=O)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)Cc3ccccc3C2)cc1 225934106 CHGCDDBMOZQRBV-UHFFFAOYSA-N 449.934 4.957 0 40 IJAB Cc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 225986879 IGFHEVOFBDBTHH-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB CCOC(=O)c1cc(I)c(OCc2ccccc2Cl)c(OC)c1 226360813 OTBDEDQSPMQNII-UHFFFAOYSA-N 446.668 4.709 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257206056 BBPXSTLQZNEGPJ-QFIPXVFZSA-N 434.927 4.941 0 40 IJAB Cc1ccc(Nc2cc(C)nc([C@@H]3CCCN(CC(=O)Nc4c(C)nn(C)c4C)C3)c2)cc1 257283628 OZCLBLWRTYMLPM-OAQYLSRUSA-N 446.599 4.610 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 257303847 SIZNSPNEQZQNCL-MRXNPFEDSA-N 446.573 4.606 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1C(C)C 408695772 YXPCIPDVPQWXCX-UHFFFAOYSA-N 445.322 4.532 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)n(-c3cccc(C)c3C)n2)c1 408698316 PCGFFEDFCYHASH-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cccc(C)c2C)cc1 409028090 JVSUVQYOJCLRAJ-UHFFFAOYSA-N 440.609 4.814 0 40 IJAB CC(C)CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583870 MRAGMXNCMSZVIP-UHFFFAOYSA-N 436.600 4.558 0 40 IJAB Cc1cc(=O)oc2ccn(C[C@H](c3ccc(N(C)C)cc3)c3c[nH]c4ccccc34)c(=O)c12 1547211078 MBMPZSDQWIPRJU-JOCHJYFZSA-N 439.515 4.643 0 40 IJAB C[C@H](NC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)C1(C)C)C(=O)N1c2ccccc2C[C@@H]1C 1681181248 PUPXHPUNTXLKSR-BXWFABGCSA-N 441.522 4.609 0 40 IJAB CCN(C(=O)COc1c(C)cc(Br)cc1Br)c1ccccc1 676485 CTMBZWUIWQLHTC-UHFFFAOYSA-N 427.136 4.952 0 40 IJAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2ncnc3sc4c(c23)CCC4)C1=O 706748 NVGZPDLNYQDLPN-QGZVFWFLSA-N 441.553 4.633 0 40 IJAB Cc1sc2ncn3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nnc3c2c1C 925321 JVBFBORVWKZBJO-UHFFFAOYSA-N 437.472 4.705 0 40 IJAB COc1cc(Cl)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1Cl 1072103 RERPSZLGMDKZOM-UHFFFAOYSA-N 427.353 4.621 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 1346672 BNRFOQXTSRCCMH-AWEZNQCLSA-N 435.940 4.539 0 40 IJAB COc1ccccc1C(=O)Nc1ccc2nc(NC(=O)c3ccccc3OC)sc2c1 1510056 DWTNMGSDUMMEFZ-UHFFFAOYSA-N 433.489 4.818 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)NCc1ccccc1 2623821 AJMGJXLPOCYORB-UHFFFAOYSA-N 433.577 4.696 0 40 IJAB Cc1cc(NC(=O)CSc2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)no1 2933062 OELVVQDMLMLHNV-UHFFFAOYSA-N 439.928 4.923 0 40 IJAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Br)cc2)oc1N1CCCCC1 3042867 JARSIOZLSCDVEO-UHFFFAOYSA-N 447.354 4.927 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1C 3407063 FOCUBQIXBIAAQA-UHFFFAOYSA-N 434.521 4.693 0 40 IJAB O=S1(=O)[C@@H](c2ccccc2)[C@@H](N2CCCCC2)[C@@H]1[C@@H](c1ccccc1)N1CCCCC1 4973114 KJCFJAOAXVRAHX-XPGKHFPBSA-N 438.637 4.606 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3c(n2)-c2cccc4cccc-3c24)cc1 6599868 CJKZBYBVPZZJBU-UHFFFAOYSA-N 442.500 4.580 0 40 IJAB CC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1 6882081 KUJGHFUFLVQBMC-UHFFFAOYSA-N 427.566 4.641 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1 8749803 UFNLRCJYNNRYJH-ZWKOTPCHSA-N 433.479 4.788 0 40 IJAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)cc1OC 8751979 AXXZXTQXIOZAKL-UHFFFAOYSA-N 449.503 4.649 0 40 IJAB biogenic O=C1C[C@@]2(CC(c3ccc(Cl)cc3Cl)=NO2)C(=O)N1c1ccc2ccccc2c1 8769173 LMOPQHLYLNVECS-QFIPXVFZSA-N 425.271 4.973 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1 9094713 IHDHCYNVIBOMEP-ZCIIYCOQSA-N 435.351 4.522 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 9161439 WTYFUZZYLUJYRH-NRFANRHFSA-N 432.863 4.908 0 40 IJAB CCCOc1c(Br)cc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1OC 9507459 GGTSPELPLSTZNV-UHFFFAOYSA-N 433.254 4.572 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc2c(s1)CCCCC2 9539906 DIWBTSFEBBOEEB-UHFFFAOYSA-N 444.597 4.903 0 40 IJAB COc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)Nc3ccccc3)[nH]c2c1 9885270 VAHCIYAJQMZZDV-UHFFFAOYSA-N 432.505 4.555 0 40 IJAB COc1ccc(-c2c(C(C)C)nn3c4c(nnc23)C(=O)C[C@@H](c2ccccc2O)C4)cc1 10156978 BNMVSYYFMYJJBH-INIZCTEOSA-N 428.492 4.542 0 40 IJAB Cc1ccc(C(=O)NCCSC2CCCCC2)cc1NS(=O)(=O)c1ccccc1 10364489 MDFRREAHFATRCI-UHFFFAOYSA-N 432.611 4.592 0 40 IJAB CCN(CC(=O)NCc1ccc(Cl)cc1)Cc1ccc(C(=O)Nc2ccccc2)cc1 11011110 FMABLELXUFFLFX-UHFFFAOYSA-N 435.955 4.731 0 40 IJAB CCOc1ccccc1C(=O)N[C@H](C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)C(C)C 11072694 QEVZPFCEOURSNS-VWLOTQADSA-N 445.563 4.637 0 40 IJAB CCCn1c(SCc2nc3ccccc3c(C)c2C(=O)OC)nnc1-c1ccncc1 11211473 OWBBAHGSTYQLTN-UHFFFAOYSA-N 433.537 4.686 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C(=O)N[C@@H](C)c3ccccc3)c2C)cc1 11370300 YMGDGUPCIFLPMT-SKGSIYHRSA-N 445.563 4.679 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 12548915 ZVDJLBGFBSYCQF-UHFFFAOYSA-N 434.565 4.914 0 40 IJAB CCN(CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)NCc1ccccc1 12706024 KOBIDNJGKJDJDO-UHFFFAOYSA-N 448.611 4.589 0 40 IJAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(NC(=O)C(C)(C)C)cc4)cs3)ccc21 12764635 CYYUJEQOKMRUQM-UHFFFAOYSA-N 448.552 4.812 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nc3onc(C)c23)c1 12795277 GJXDNBHYMGMDDV-UHFFFAOYSA-N 434.521 4.994 0 40 IJAB COc1cc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc(Cl)c1OC 12855060 HSUVAONMPGCTSA-UHFFFAOYSA-N 442.821 4.977 0 40 IJAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(Br)cc1 12876268 SPUJRJXNTMCKDX-UHFFFAOYSA-N 430.371 4.877 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976412 IEWOKHFTACPHHU-NAVXVDNBSA-N 431.374 4.595 0 40 IJAB Cc1ccc2c(c1)cc(CN(C(=S)NCc1ccccc1)C1CCCCC1)c1nnnn12 13568272 VUHMOUOPLVHPCR-UHFFFAOYSA-N 444.608 4.795 0 40 IJAB Brc1ccc(OCc2nnc3sc(-c4c[nH]c5ccccc45)nn23)cc1 13682228 YOCGGNKHPVXFQH-UHFFFAOYSA-N 426.299 4.676 0 40 IJAB O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2ccccc2Cl)C1 14785288 QIRZUDSAGPNMPA-JTQLQIEISA-N 428.113 4.748 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1ccccc1OCc1cc(=O)n2ccc(C)cc2n1 15865468 PWDYBLYBSPQJPZ-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB CN(C)CCCN1c2ccccc2C[C@H](C(=O)OCCCN2CCCCC2)c2ccccc21 16163114 IGRMXVCOGVNMEY-VWLOTQADSA-N 449.639 4.835 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)o2)cs1 16298369 HZBXIPSBAZXOQC-UHFFFAOYSA-N 426.929 4.848 0 40 IJAB O=C(NCc1ccc(F)cc1)c1cc(C2CCN(Cc3ccc4ccccc4n3)CC2)no1 19376320 NAHHAZOWVMXPFD-UHFFFAOYSA-N 444.510 4.672 0 40 IJAB COc1cc(C(=O)N2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)ccn1 19452073 DECRPMVBDQZMGO-CQSZACIVSA-N 448.445 4.788 0 40 IJAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1 19642082 VVHQRAAYZKMEDX-UHFFFAOYSA-N 444.725 4.688 0 40 IJAB Cc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 22275050 VFWYIKSTTGXIRJ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1cc(C)c(NC(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)cc1OC 23123440 IMOOWFRYLYIZLE-FNORWQNLSA-N 429.366 4.867 0 40 IJAB O=C1Nc2c(Cl)cccc2[C@]12CC(O)=Nc1c2cnn1-c1ccc(OC(F)(F)F)cc1 32100549 XSXLAFJSBRAARL-IBGZPJMESA-N 448.788 4.654 0 40 IJAB CCCCC1=NN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)[C@](O)(C(F)(F)F)C1 32100729 QWOBJHGFRPGUQO-MGPLVRAMSA-N 427.250 4.790 0 40 IJAB Cc1ccc(-c2csc(-n3c(NC(=O)C(=O)c4c[nH]c5ccccc45)cnc3C)n2)cc1 32616192 ZWXOZGBUFGXEGZ-UHFFFAOYSA-N 441.516 4.915 0 40 IJAB CC(C)[C@H](C(=O)OCc1ccccc1)N1COc2ccc3c4c(c(=O)oc3c2C1)CCCC4 35828495 ZOOCCPOPMFRAAH-XMMPIXPASA-N 447.531 4.592 0 40 IJAB CN(c1ccsc1C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 48986860 OQCIEXHBIOMNEA-UHFFFAOYSA-N 440.468 4.844 0 40 IJAB CCn1cc(NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C[C@H](C(C)C)N(C)C)cn1 58015217 CFNFWYYGNDIVOU-LJQANCHMSA-N 426.392 4.830 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@H]1CCCN1CC1CCCCC1 72273505 PZBQFPALUWTKII-OAQYLSRUSA-N 429.008 4.668 0 40 IJAB CCc1nc(NC(=O)C2(Cc3cccc([C@@H]4CCCN(C)C4)c3)CCOCC2)sc1C 72372229 IEUPFACDUYVEGW-OAQYLSRUSA-N 441.641 4.801 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)CCC2 72372885 PIGNZKJTMGTPIY-HXUWFJFHSA-N 439.629 4.860 0 40 IJAB CN(C)C(=O)Cc1ccc(NC(=O)N2CCCC[C@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1 79019598 OGRIDCBGDXZFRS-QFIPXVFZSA-N 449.530 4.606 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2nc3c(n2C(C)C)CCN(C(=O)c2ccccc2)C3)cc1 96147144 IOVRHWVPQSRSCV-UHFFFAOYSA-N 446.551 4.702 0 40 IJAB O=C(CN1[C@@H]2CC[C@@H]1CC(O)(c1ccco1)C2)N1c2ccccc2CCc2ccccc21 100128592 SYMLRGONRATZDC-FGZHOGPDSA-N 428.532 4.558 0 40 IJAB COc1cc([C@H]2CC3=Nc4ncnn4[C@H](c4ccc(C)cc4)C3=C(O)C2)cc(OC)c1OC 102667604 DJQZXHBCWNXVGU-QMHKHESXSA-N 446.507 4.678 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1 108913860 NSFASMHBSJHZMY-BZSNNMDCSA-N 428.554 4.569 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl 220356260 CQJXXZHNINMKDC-NSHDSACASA-N 435.760 4.748 0 40 IJAB CC[C@H](C(=O)Nc1cccc(Cl)c1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220731751 DPLMTXCNNKFKOU-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 222537245 HAJWOWJJXBNGBF-QFIPXVFZSA-N 430.976 4.668 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 222715036 SLJUQVNDYWSYGI-INIZCTEOSA-N 437.367 4.624 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 222944182 TUMIJWDEWXBQTF-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 223178193 NIUWEKASHUWBRS-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223964462 ZUWIGEBBZBOLQC-LBPRGKRZSA-N 445.749 4.882 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c1 224167670 VIMMKIIBHZYSSF-LJQANCHMSA-N 430.589 4.557 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NCc3ccccc3F)c2)cc1 224507455 XADMCXUXFBBFEO-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224817093 RXIJVRPTVDNPSH-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C)cc1 224915160 ODKYAJKQAWRBAA-UHFFFAOYSA-N 449.576 4.957 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225553173 PHFUOSVARWEFOC-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB C[C@H](NC(=S)Nc1nc(N2CCCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1)c1ccccc1 225957728 BGCMNKZMVBUEEZ-QRVBRYPASA-N 438.645 4.607 0 40 IJAB COc1cc(/C=C/c2nnc(N)o2)cc(Cl)c1OCc1ccc(Br)cc1 226338761 LUOHKGAPLAYRNI-QPJJXVBHSA-N 436.693 4.826 0 40 IJAB O=C(NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(Br)c1)c1ccccc1 226355366 CNKSYYBEQXYPLP-UHFFFAOYSA-N 445.294 4.534 0 40 IJAB CCc1cccc(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 245231986 NNTAIXPTPPJDPC-TWFGSFDSSA-N 441.959 4.973 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3ccncc23)C1)C1(c2ccccc2F)CCCC1 257216694 CVSFVMXXMGIFHP-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)C4(c5cccc(C)c5)CCOCC4)C[C@@H]32)c1 257263638 LQVFSRMIXCXDAB-JQYIIUTOSA-N 433.592 4.779 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1NC(=O)c1ccc(Cl)cc1 408551501 LFDXLFCTPHRKBJ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408619141 GGIUTMKFNANOPZ-XIGIHCPSSA-N 437.495 4.648 0 40 IJAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 408644536 GLVPYWFTHKYRPK-UHFFFAOYSA-N 436.430 4.559 0 40 IJAB O=C(N[C@@H]1CCc2c(F)cccc21)c1ccc(C(=O)N[C@@H]2CCc3c(F)cccc32)s1 509084728 PYGPXGXIELNOKF-WOJBJXKFSA-N 438.499 4.861 0 40 IJAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCC[C@@H](Oc2ncc(Cl)cn2)C1 575609814 QGYSLVOJTVYZLJ-GOSISDBHSA-N 434.883 4.622 0 40 IJAB CCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(F)cc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264773 MBPINSCBDCWZCM-BLKABHOGSA-N 430.472 4.621 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)N1CCCc2ccccc21 779398 SNDGHHKEAFUUCV-UHFFFAOYSA-N 433.577 4.973 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccc3)n2)cc1 920474 OXULUCWOIDAUII-UHFFFAOYSA-N 447.482 4.970 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)c(OC)c1 1360019 PKZUJYSPLZRMII-IBGZPJMESA-N 435.524 4.897 0 40 IJAB CCCC[C@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 2113532 MNUOTPFRDZAKGY-IBGZPJMESA-N 441.524 4.837 0 40 IJAB biogenic COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccccn2)cc1 2360823 QVBJEHUEBMHTKC-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccccc1Cl 3247858 DFCFRNUTCSHOKZ-UHFFFAOYSA-N 439.899 4.909 0 40 IJAB Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C(=O)[C@H]2C)cc1 3339432 OGOWXQBNXDMXFV-LLVKDONJSA-N 440.714 4.751 0 40 IJAB C[C@H](NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 8613990 PBPOZYKQJKPYNL-INIZCTEOSA-N 440.952 4.582 0 40 IJAB COc1cc(C(=O)N[C@H](C)c2ccccn2)cc(Br)c1OCc1ccccc1 8720336 ZMULFPFQZNLKRY-OAHLLOKOSA-N 441.325 4.923 0 40 IJAB COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)c3[nH]c(C)c(C(C)=O)c3C)sc1-2 9283411 OIUGJNLYNJIWSP-UHFFFAOYSA-N 437.517 4.710 0 40 IJAB Cc1csc(SCc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)n1 9284345 KJXADODRRMORTP-UHFFFAOYSA-N 441.530 4.555 0 40 IJAB Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)cc1C 9364850 LGOZIESJGNTBRE-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9514617 RNJMXMHFHWZFKU-QHCPKHFHSA-N 441.535 4.574 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NCCc1csc(-c2ccc(F)cc2)n1 9569533 FLTNGZBNYBRZJP-UHFFFAOYSA-N 425.312 4.994 0 40 IJAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2c(F)cccc2Cl)NC(=O)N1 9580988 BVXCVFBXIWKDBJ-MRXNPFEDSA-N 438.684 4.508 0 40 IJAB CCc1ccc(-c2nc(-c3ccc(Cl)cc3)c(SCC(=O)NCCOC)[nH]2)cc1 9674149 HVRIJJWXTICMEU-UHFFFAOYSA-N 429.973 4.814 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1cccc(C)c1 9731891 DBPQWCNPYIWGOS-QFIPXVFZSA-N 441.491 4.783 0 40 IJAB O=c1c2c3c(sc2nc(SCc2ccc4c(c2)OCO4)n1Cc1ccco1)CCC3 9957769 QSKAQIQLBLYKDC-UHFFFAOYSA-N 438.530 4.609 0 40 IJAB COc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10333796 GGXAERNMTQLBJZ-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB Cc1cc2ccccc2n1CC(=O)OCc1nnc(-c2ccc(Br)s2)o1 10622264 OKIQVMMLEMDIOW-UHFFFAOYSA-N 432.299 4.567 0 40 IJAB CN(c1ccccc1)c1nnc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)s1 11797041 JMFYIGBJZWPKDJ-UHFFFAOYSA-N 430.489 4.954 0 40 IJAB O=C(CCc1nc2ccccc2s1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12393171 CYRVTFLFWCXMGM-UHFFFAOYSA-N 433.499 4.592 0 40 IJAB O=C(Nc1ccc(-c2nc(CN3CCOCC3)cs2)cc1)c1cccc(C(F)(F)F)c1 12428670 NGNHOZMZDNGWGF-UHFFFAOYSA-N 447.482 4.913 0 40 IJAB Cc1csc(N(C(=O)CSc2nnc(Cc3csc(C)n3)o2)c2ccccc2)n1 12854136 NXIYMNVWIDSBGJ-UHFFFAOYSA-N 443.579 4.647 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)c1 12869154 VNDZELFFPBLCLP-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB COc1ccc(-c2nc(CC(=O)NCC3(N4CCCCC4)CCCCC3)cs2)cc1 12993093 SALDXICMOZDFGN-UHFFFAOYSA-N 427.614 4.666 0 40 IJAB CCCCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1 13041431 IKYCDIWDJBFZOL-UHFFFAOYSA-N 443.594 4.655 0 40 IJAB Cc1cc(C)n2nc(SCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)nc2n1 13137598 QKJBEIGYGDGTTJ-UHFFFAOYSA-N 439.928 4.918 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)Cc1csc(-c3ccc(Cl)cc3)n1)CC2 13736615 RQOAIBUJYDWJSF-UHFFFAOYSA-N 428.941 4.608 0 40 IJAB Cc1ccc(CNC(=O)CCN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)o1 13945793 UNVNTEAVGCFBGQ-VWLOTQADSA-N 427.504 4.629 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2cccc(C)c2C)n1C 14126328 IXTHALHJEKBFTC-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB Cc1cccc(C)c1OC[C@@H](O)Cn1c([C@H](C)NC(=O)c2ccccc2)nc2ccccc21 14289751 WFJQRSYCRDLQMM-UNMCSNQZSA-N 443.547 4.584 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 14406722 PRQIVAODARNESD-DEOSSOPVSA-N 431.467 4.636 0 40 IJAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1Cl 15756956 PAFJNBHVTCHJRG-UHFFFAOYSA-N 433.869 4.640 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 15796834 LAEQCPCQGSLNOC-RHSMWYFYSA-N 427.595 4.580 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCCc2ccccc2)c1 17209245 JKUSJTXDSUSCET-UHFFFAOYSA-N 432.549 4.702 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2sccc2C)n2c1nc1ccccc12 20801970 KJNQTKMMRJTBTD-OALUTQOASA-N 425.554 4.712 0 40 IJAB CC(C)(C)c1ccc(Cn2c(=N)n(C[C@@H](O)COc3ccccc3)c3ccccc32)cc1 20827506 QJOIKTKBPKNQBC-JOCHJYFZSA-N 429.564 4.708 0 40 IJAB CCOc1ccc(CCNc2ncccc2C(=O)NCCc2ccccc2)cc1OCC 22072233 FUYBYIFCAFLTCC-UHFFFAOYSA-N 433.552 4.506 0 40 IJAB Cc1c(NC(=O)c2cc3ccccc3oc2=O)cccc1C(=O)N1CCc2sccc2C1 26045166 TUBPDUBXPMKUID-UHFFFAOYSA-N 444.512 4.614 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccccc2)c1 28047486 JCYWXLDCVAFCRK-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 32933133 VCVQAQRQDPEQLB-UHFFFAOYSA-N 444.510 4.981 0 40 IJAB Cc1ccc2[nH]c3c(SCC(=O)NCc4ccccc4Br)ncnc3c2c1 33172570 DWDWSIYQTYAPIL-UHFFFAOYSA-N 441.354 4.591 0 40 IJAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(F)cc1 33705872 OJUWLSVKDBGXLE-FMIVXFBMSA-N 430.936 4.712 0 40 IJAB C[C@H]1CCC[C@@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)[C@H]1C 34896112 YHJSWKLUVTWZPI-VUHPKUFZSA-N 428.646 4.885 0 40 IJAB O=C(CSc1nc2ccccc2n1Cc1ccc(F)cc1)c1ccc2c(c1)OCCO2 35289697 SLJDERXAKGCXLN-UHFFFAOYSA-N 434.492 4.970 0 40 IJAB C[C@@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2c(=O)[nH]1 39589009 CKWISNPYZGZOSI-SECBINFHSA-N 430.304 4.879 0 40 IJAB COc1ccc(CCCNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC 44851797 JEKVCHPIAOQTNL-UHFFFAOYSA-N 444.575 4.625 0 40 IJAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)c(F)c2)cc1 48991049 LTPQCYWCZNELNY-UHFFFAOYSA-N 448.541 4.672 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccsc2c1=O 57478669 XFLCNJWLXZCPDJ-UHFFFAOYSA-N 425.938 4.781 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3cc(C)[nH]c3c2=O)cc1 67237182 CIRRQYKMCAFDIP-UHFFFAOYSA-N 432.549 4.678 0 40 IJAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCC2)Nc1ccccc1C(F)(F)F 71327950 XJRVBUOWIUFCIE-UHFFFAOYSA-N 429.442 4.636 0 40 IJAB CN(CC[S@@](=O)c1cc(Cl)ccc1Cl)C1CCN(c2ccc(F)cc2)CC1 72305180 NNENWIDOPVCUAQ-MHZLTWQESA-N 429.388 4.841 0 40 IJAB CN(CCCCOc1cccc(C(F)(F)F)c1)C1CCN(CCc2ccccn2)CC1 72308301 MUYBUSKYLNSPPU-UHFFFAOYSA-N 435.534 4.898 0 40 IJAB Cc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@H](C)c2ccc(OC(C)C)cc2)n1 72373256 SSDYWSWVRLNLAT-QGZVFWFLSA-N 429.524 4.504 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)n1 72374874 QZCIHMARJHJRHC-FQEVSTJZSA-N 444.535 4.628 0 40 IJAB CC(C)N1CCN(C(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)CC1 96037908 OGUILXUREPXTFT-UHFFFAOYSA-N 432.549 4.785 0 40 IJAB Cc1ccc(S[C@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 96234434 ZGDNXRGQMRCVPJ-CQSZACIVSA-N 446.370 4.947 0 40 IJAB C[C@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 100838462 ZOEXBLRRPBBELF-MJXNMMHHSA-N 442.309 4.594 0 40 IJAB COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 100891986 BDLOFNBNMNAGLG-VABKMULXSA-N 448.906 4.708 0 40 IJAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)c2ccccc2)n1C 107951336 JCKSSDWBMSVWIN-GFCCVEGCSA-N 449.363 4.588 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 115003662 GRRGLSKXQSICAE-UHFFFAOYSA-N 436.533 4.906 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118916627 FWCXELAAYFYCSR-YVALCEFISA-N 432.645 4.765 0 40 IJAB CCOc1ccc(N(CCCC(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 222621118 BXMBJIVZKNAYDO-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccncc1)c1ccccc1 223415305 LGFKLMUJBYHYOS-XMMPIXPASA-N 435.955 4.921 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 223830848 IGGLXFJJKDTBRV-QGZVFWFLSA-N 431.001 4.908 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 223833831 ZAXPZQVTSSOVEO-INIZCTEOSA-N 436.980 4.656 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 224394342 YZEZOZMDCFSRPH-IBGZPJMESA-N 437.367 4.624 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)N[C@@H]1CC(C)(C)Oc2ccccc21 224650113 JBQQGOQCLWUPCW-PHCAOYFPSA-N 430.504 4.778 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 224663987 ZHEKCSSHDFMOKN-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc[nH]2)cc1Cl 225121513 BZWXAWZXBSHQSK-PMACEKPBSA-N 439.972 4.835 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225516261 LTJPEIVQIBEJJG-AREMUKBSSA-N 444.575 4.575 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)c1 225623472 OIRPVQFGAGNHBR-FGZHOGPDSA-N 436.606 4.761 0 40 IJAB Cc1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C(C)C)CC(C)(C)O2 225717159 MBDMHXQJQFULSE-QGZVFWFLSA-N 446.594 4.533 0 40 IJAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4cc(C(F)(F)F)[nH]n4)CC3)C[C@@H]21 257293274 QOVRXCFUKHLLHN-HNAYVOBHSA-N 449.473 4.600 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1ccc(C)cc1 408559385 WUDCNRMYCYYCFE-UHFFFAOYSA-N 438.549 4.982 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1 408917879 CHITYNFOMKDHRM-NFJKTXFASA-N 444.328 4.898 0 40 IJAB CCCc1sc2nc(SCC(=O)OCC)n(-c3ccc(CC)cc3)c(=O)c2c1C 409120829 UXRLTHVHIUJPBU-UHFFFAOYSA-N 430.595 4.926 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409199432 DETGXZDYTBCCLK-DKNZLLBESA-N 443.496 4.783 0 40 IJAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409235215 ATDOGMKNTREUFV-DEDYPNTBSA-N 449.894 4.694 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1C 409265158 SMVOEHTUAJBNMX-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409361344 RHKZCMQMECNXCX-KGENOOAVSA-N 432.501 4.914 0 40 IJAB O=C(NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1)c1c[nH]nc1-c1ccccc1F 1632677412 CTSVCFAWAWCWHL-UHFFFAOYSA-N 447.341 4.917 0 40 IJAB C[C@H](CN1CCC(c2n[nH]cc2C(=O)N2CCc3ccccc3C2)CC1)c1ccccc1 1848351745 WQNBIJBLMBOMQQ-HXUWFJFHSA-N 428.580 4.591 0 40 IJAB COc1ccc(-c2csc(NC(=O)COc3ccc(C)cc3Br)n2)cc1 646313 NHENESHBPCGZLX-UHFFFAOYSA-N 433.327 4.907 0 40 IJAB Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)cc1 990556 UMFNGCYWWSDJPF-UHFFFAOYSA-N 449.462 4.989 0 40 IJAB COC(=O)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(O)cc3)C2=O)cc1 1091163 DKTPBPYQCCLQPQ-STZFKDTASA-N 432.863 4.667 0 40 IJAB COc1ccc2c(c1)c(C(=O)COc1ccc3c4c(c(=O)oc3c1)CCCC4)c(C)n2C 2092652 LONAUZGKLUATNT-UHFFFAOYSA-N 431.488 4.742 0 40 IJAB biogenic CCC(CC)COC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12 2245507 JNWSEZAROGGORL-UHFFFAOYSA-N 448.523 4.766 0 40 IJAB CCOc1ccccc1OCCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O 2352800 ZJGRPSDZUFMVSN-UHFFFAOYSA-N 430.504 4.940 0 40 IJAB NC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 2655500 YRTHDUZAJWSOEL-UHFFFAOYSA-N 429.501 4.838 0 40 IJAB CCOc1ccc(-c2c(C)sc(=O)n2NC(=O)COc2cc(C)ccc2C(C)C)cc1 2684339 VFTAZCLISCFYBC-UHFFFAOYSA-N 440.565 4.865 0 40 IJAB O=C(Cn1nc(C2CC2)cc1C(F)F)Nc1nn(Cc2ccccc2Cl)cc1Cl 2805310 CNHMCSYPGPGMSN-UHFFFAOYSA-N 440.281 4.888 0 40 IJAB Cc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 3012292 NACIKNXBWVJMMQ-KXBFYZLASA-N 444.413 4.833 0 40 IJAB Cc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)c1 3062936 IVKLTXNLNLZXFR-NFJKTXFASA-N 444.328 4.898 0 40 IJAB biogenic CCCC(=O)N[C@](Nc1ccc(Cl)cc1C(F)(F)F)(C(=O)OCC)C(F)(F)F 3663238 WJBRWKBDYGQBHX-CQSZACIVSA-N 434.764 4.509 0 40 IJAB CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 8596389 FDONXXKPLXUOGZ-UHFFFAOYSA-N 442.556 4.682 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3c(C)cccc3C)CC2=O)cc1 9234563 QLTCPSHRTNKOLN-FQEVSTJZSA-N 441.531 4.856 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3Sc3ccccc3)C2=O)c1 9262516 WLLGBRLJRFMGFK-RCCKNPSSSA-N 443.528 4.678 0 40 IJAB CC(C)N1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C(N)=O)C1 9390612 IIAWGOPFICBZDR-UHFFFAOYSA-N 433.986 4.734 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 9455029 FJDQIEOFSUJBGY-AWEZNQCLSA-N 441.380 4.577 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCc1c(C)cc(C)c(C(C)=O)c1C 9462056 WTKLLBKDQIYTPY-UHFFFAOYSA-N 444.597 4.610 0 40 IJAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)c1cc(Cl)ccc1Cl 9493202 QKBQMBIMHJKFEP-NSHDSACASA-N 444.311 4.619 0 40 IJAB COc1cccc(/C=C/C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)c1 9726177 CONYIVWSOVNPTG-ZUCPIXAKSA-N 435.545 4.961 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1ccc(C)cc1 10233065 HLCAOAUUEABFQJ-JOCHJYFZSA-N 438.955 4.950 0 40 IJAB COc1cccc(C(=O)Nc2c(C(=O)Nc3ccc(OC)c(OC)c3)oc3ccccc23)c1 10246654 RUDKEJFJFXAPMQ-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB C[C@H](CNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1nc2ccccc2n1C(F)F 10640540 LCBVIKUZTALOGX-GFCCVEGCSA-N 445.470 4.952 0 40 IJAB COc1ccc(CCNc2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)cc1 12419576 DZUQVNGXWCHBHU-UHFFFAOYSA-N 440.546 4.899 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H]2CCOc3ccccc32)cc1 12695031 FLRZGNSYWNURRB-HSZRJFAPSA-N 425.488 4.802 0 40 IJAB O=C(NCc1ccc(Cl)cc1)/C(=C/c1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1 13343585 RHWOYNAJIPULSB-CPNJWEJPSA-N 431.879 4.772 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)cc1 14038482 JQGJOJZRAVGIPW-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB CC(C)c1ccc(NC(=O)Cc2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)cc1 16850391 DWYYEBCHPNWPBJ-UHFFFAOYSA-N 429.567 4.595 0 40 IJAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c1 17098701 MUPUBAKXRJNQJF-UHFFFAOYSA-N 433.961 4.850 0 40 IJAB NC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCC2 17201254 XOXDPSLQQKMYDJ-UHFFFAOYSA-N 425.560 4.926 0 40 IJAB COc1ccc(C(=O)c2cn(CC(=O)N3CCC[C@@H]3c3ccccc3)c3cnccc23)cc1 19553211 CJVYVFJAPORMQP-XMMPIXPASA-N 439.515 4.640 0 40 IJAB COc1ccccc1-c1nnc(CSc2nnc(COc3ccc(Cl)cc3)o2)o1 19929113 AADSLQRGGDOSBA-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cc(F)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20011523 HWKCTZDUTBHKOU-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(OCCC(C)C)c1 20672499 VQHMSQRMOHCSIZ-DEOSSOPVSA-N 449.551 4.940 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc(C)c(C)c1 22366335 DLTWNTYJHZJNGI-GOSISDBHSA-N 443.396 4.644 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)c2cccnc2Sc2cc(C)ccc2C)n1 22508878 PMEROGYSPUVNOX-UHFFFAOYSA-N 427.551 4.664 0 40 IJAB O=C(CSc1ccc(C(F)(F)F)cn1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 24548330 NCVSGSNTWXHDNP-MRXNPFEDSA-N 438.471 4.718 0 40 IJAB COCCc1ccc(-c2csc(NC(=O)c3cnn(-c4ccccc4F)c3C)n2)cc1 24828833 ZTAXODPPFCDSOS-UHFFFAOYSA-N 436.512 4.885 0 40 IJAB Cc1ccc(NC(=O)NC(=O)[C@H](C)Sc2nnc3cc(C)c4ccccc4n23)c(C)c1 24987744 OXUPBSSUGJXQIR-INIZCTEOSA-N 433.537 4.637 0 40 IJAB CCCOc1ccc(-c2nsc(NC(=O)COc3c(C)cccc3C)n2)cc1OC 28287269 OHJZUJOUTDKGPS-UHFFFAOYSA-N 427.526 4.637 0 40 IJAB C[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C2CC2)cc1 30395789 YAJGHNFDTBVWMB-AWEZNQCLSA-N 443.341 4.638 0 40 IJAB COc1ccc(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)cc1OC 32578477 DQBANZBZXHJMOF-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1 32691556 QRWQKZRPDHDZHM-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 33738963 VCEOAZJXEOTQJK-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(Cc2ccccc2Cl)CC1 39753027 IIOFREKFDCWACW-UHFFFAOYSA-N 439.987 4.817 0 40 IJAB Cc1sc2nc(-c3cnn4c(C(F)(F)F)ccnc34)[nH]c(=O)c2c1-c1ccc(F)cc1 48274170 WRJAWHALWYKCII-UHFFFAOYSA-N 445.401 4.828 0 40 IJAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CNCc1ccccc1 57375639 OATHJDLVJNNBSU-UHFFFAOYSA-N 428.941 4.974 0 40 IJAB Cc1cc(-n2c(SCC(=O)Nc3ccccc3C)nc3ccsc3c2=O)ccc1F 57489438 AODZIYREGQIIPV-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1c(Br)c2ccccc2n1CC(=O)Nc1ccc(Oc2cnccn2)cc1 65474399 GBXFOSIDECRSFZ-UHFFFAOYSA-N 437.297 4.933 0 40 IJAB O=C(Nc1ccnn1C[C@@H]1CCOC1)c1ccc(-c2ccc(Br)cc2)s1 65491376 GBXLZKNMZYEMEQ-ZDUSSCGKSA-N 432.343 4.663 0 40 IJAB CNc1ncccc1CN1CCC[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72359133 KRXVCPOLBFCJGW-KRWDZBQOSA-N 427.474 4.979 0 40 IJAB CCn1cc(CN2CC[C@@H](c3cc(CCOc4ccc(C(F)(F)F)cc4)[nH]n3)C2)c(C)n1 72371600 STIDTHZDJSFBBP-QGZVFWFLSA-N 447.505 4.564 0 40 IJAB Cc1cc(Nc2cnccn2)cc([C@H]2CCCN2C(=O)CC2CC(C)(C)NC(C)(C)C2)n1 72372681 QJYXEMHAWWXVMF-OAQYLSRUSA-N 436.604 4.534 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)CCC2CCCC2)nc2c1CCCN2Cc1ccccn1 72373791 KVGYPSFLLJGAQX-HSZRJFAPSA-N 433.600 4.767 0 40 IJAB COc1ccc([C@@H](CC(=O)NCc2ccco2)c2c[nH]c3cccc(OC)c23)cc1OC 85879321 CPQREUWUNGILLT-GOSISDBHSA-N 434.492 4.625 0 40 IJAB biogenic O=C(c1ccco1)N1CCC(Nc2ccc3c(Br)ccc(Cl)c3n2)CC1 95986609 ZFBYMRHFLPXMFA-UHFFFAOYSA-N 434.721 4.960 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3cccs3)CC2)Oc2ccccc21 96243258 PNLLKQVGVIWGNH-SFHVURJKSA-N 426.582 4.548 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C 222865241 WOGLHHXTAAUZED-GOSISDBHSA-N 430.589 4.699 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 223182054 NVPVKLOCIKSAFS-SANMLTNESA-N 428.576 4.704 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1 223750159 LGTPGSFXHUAQPD-DNQXCXABSA-N 441.560 4.761 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223977653 FWODQSKMEOEEFI-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c1 224312351 UDBALRHLFBKOED-LJQANCHMSA-N 430.589 4.557 0 40 IJAB Cc1ccc(CSCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1 224855550 NCDSUPKDVPOODG-JWGURIENSA-N 436.602 4.877 0 40 IJAB Cc1ccc(CSCCNC(=O)c2ccc(C)cc2I)cc1 225011901 NEKPXRAUKDJAIZ-UHFFFAOYSA-N 425.335 4.571 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 225666207 AJZNCBWLMDHEOO-KNQAVFIVSA-N 428.548 4.543 0 40 IJAB C[C@@H]1CCCCN1c1ccc(N)cc1NC(=O)c1cccc(I)c1 226259163 RVQGZNSEPJGBDJ-CYBMUJFWSA-N 435.309 4.505 0 40 IJAB Nc1nnc(CCc2cc(Cl)c(OCc3ccccc3F)c(Br)c2)o1 226342483 UMIPCEQPILJLON-UHFFFAOYSA-N 426.673 4.571 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)[C@H]4C[C@H]5C=C[C@H]4C54CC4)C3)cc2n1 252331385 UMQJNCNCJVZIRZ-CIRFHOKZSA-N 444.501 4.619 0 40 IJAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCc3ccccn3)CCOCC2)c1 257203590 AQTVFXXBBMVAGB-UHFFFAOYSA-N 434.511 4.552 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCN4CCCCC4)CCOCC3)c2)c1 257286030 PJXCLBLUIZUFHY-UHFFFAOYSA-N 434.624 4.912 0 40 IJAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OC)c2OC)C(=O)O)o1 408632303 INTJHAWSNBONOW-SXGWCWSVSA-N 448.884 4.634 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3cc(OC)ccc3OC)nc2-c2ccc(C)cc2)cc1 408697263 IGIPKQNMTAZSJV-UHFFFAOYSA-N 444.491 4.521 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3cc(OC)ccc3OC)nc2-c2ccccc2)cc1 408699508 XHNOUKKURKJKFZ-UHFFFAOYSA-N 444.491 4.603 0 40 IJAB CC(C)CCC1=NN(C(=O)COc2ccc(Cl)cc2Cl)[C@](O)(C(F)(F)F)C1 408947577 BBYNLFFMJRPSSI-MRXNPFEDSA-N 427.250 4.648 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1 409363924 VSAGNSCDEDQAMT-UHFFFAOYSA-N 426.523 4.606 0 40 IJAB CCOc1ccccc1Oc1ccccc1C(=O)N1C[C@H](NC(C)=O)Cc2ccccc21 676683770 YDEVYHQLJWWKDW-HXUWFJFHSA-N 430.504 4.585 0 40 IJAB O=C(Cc1cccc(F)c1F)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 1618346231 WDZWXKDGMOLQIZ-UHFFFAOYSA-N 436.867 4.600 0 40 IJAB CCN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(Cc1cccc(OC)c1)CC2 2055793519 NNXFRHNAPGFXPR-UHFFFAOYSA-N 434.559 4.525 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc(Br)c1OCC 623328 YHBJOXOXUMLWLK-BOPFTXTBSA-N 446.297 4.600 0 40 IJAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1 674899 JOQMYFRHTQQNFT-VQTJNVASSA-N 444.457 4.525 0 40 IJAB CC(C)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 829745 FCVDESNSYSMYTK-UHFFFAOYSA-N 426.513 4.783 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)c(Br)c1 877831 RABMYSOXCPVYIL-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CCn1c(CNc2cccc(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(C)cc1 917344 WAUITEPKQZYPHC-HNNXBMFYSA-N 429.977 4.991 0 40 IJAB CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 988657 BCMGQLFFIUZQAG-UHFFFAOYSA-N 429.875 4.977 0 40 IJAB CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 1422288 QDZROIKYSULIQJ-RUZDIDTESA-N 441.487 4.939 0 40 IJAB COc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCCC4=O)ncnc32)cc1 2714715 QSTQSWSEMARTOF-UHFFFAOYSA-N 441.535 4.521 0 40 IJAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1CCCCCC1 3295020 DONWOOHKNGMIJE-UHFFFAOYSA-N 447.655 4.695 0 40 IJAB CCOc1cc(CNC2CCCCC2)cc(Br)c1OCC(=O)NC(C)(C)C 8443863 WSEJPXPPPLKVFI-UHFFFAOYSA-N 441.410 4.564 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(C4CC4)n3-c3ccccc3)n2)cc1OC 8861351 OEEMVFBYWHAADP-UHFFFAOYSA-N 435.509 4.504 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c1C 8966070 KPUKTMBEJVVNSO-CYBMUJFWSA-N 445.610 4.963 0 40 IJAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(O)C[C@H](c3ccco3)CC2=N1 9110048 WSDVBNRMLTTZOW-UZUQRXQVSA-N 426.476 4.910 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(Cl)cc1)S2 9295110 PFUZHFMVSQFOJD-UXHICEINSA-N 441.988 4.844 0 40 IJAB COc1ccc(OC)c([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)c1 9310025 JFOORLYIFZDHGL-HSZRJFAPSA-N 436.533 4.552 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2cccc(Br)c2)o1 9463884 UETXSZGDPLCZIL-AWEZNQCLSA-N 446.370 4.729 0 40 IJAB COc1ccc(CNc2nc(SCC(=O)N3CCC(C)CC3)nc3ccccc23)cc1 9474948 HVKLHZRWMFWOJV-UHFFFAOYSA-N 436.581 4.601 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)o1 9613607 QZMKAMHXIDXTKW-SFHVURJKSA-N 429.498 4.837 0 40 IJAB Cc1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)c(O)c1 10028001 ISGVRVJAVLXMKJ-UHFFFAOYSA-N 434.876 4.546 0 40 IJAB Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(CN4CCCC4)cc3)s2)c1 12554762 AOOZFIUGFPRUFX-UHFFFAOYSA-N 439.610 4.917 0 40 IJAB COc1ccc(C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(OC)c1OC 12793134 BJVKWGBRMRJYHF-KRWDZBQOSA-N 448.519 4.798 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCCC3=O)cc2)c1 12795264 XFWGNBHCIMCWGK-UHFFFAOYSA-N 443.503 4.717 0 40 IJAB COc1ccc(-c2noc(CSc3ccccc3C(=O)OCC(=O)C(C)(C)C)n2)cc1 12975839 LMOREVZQKCCZTC-UHFFFAOYSA-N 440.521 4.810 0 40 IJAB COc1cccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13025764 ANQBTSBCIBQHBM-HSZRJFAPSA-N 436.483 4.874 0 40 IJAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13501101 HXLJHZQEEOIALV-QFIPXVFZSA-N 434.588 4.834 0 40 IJAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(Cl)c1 14126509 DZMWWKRLEDYCEG-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(NC(=O)c2cccs2)c1 14202215 HLPRWGAOQRFQHE-UHFFFAOYSA-N 442.924 4.745 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)cc1C 14400018 JPLWGXORWIDDFH-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB Fc1ccc(CN2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1 15707270 AQGXVDVPWUMZNM-IBGZPJMESA-N 427.842 4.691 0 40 IJAB biogenic,in-vitro Cn1ccnc1[C@@H](NC(=O)c1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 16263154 MFFANVJKNZVUQV-SFHVURJKSA-N 426.904 4.856 0 40 IJAB O[C@H](CN1CCC2(CC1)C[C@@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCC2 19376348 IXOPVFKDFGNEIV-CLJLJLNGSA-N 429.560 4.713 0 40 IJAB COCCOc1cccc(CN2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)c1 19565056 DVWFHOVBNVUQOG-UHFFFAOYSA-N 431.483 4.874 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CN1CCc2onc(Nc3cccc(F)c3)c2C1 19578343 YLZMSOQYJFSTAI-UHFFFAOYSA-N 431.515 4.977 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H]1c1cc(CCOc2ccccc2F)[nH]n1 19703629 UTYNISNDQTYKOH-HSZRJFAPSA-N 432.499 4.558 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19740946 VATZRXYRICQDIZ-JOCHJYFZSA-N 432.568 4.508 0 40 IJAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2)c2ccccc23)c(C)c1 20356016 FXHXHHQXOCYGNZ-UHFFFAOYSA-N 449.580 4.780 0 40 IJAB CCN(CC)c1c(S(=O)(=O)c2ccc(Cl)cc2)cnc2cc(OC)c(OC)cc12 21522548 SCYWKKTZOQWRAG-UHFFFAOYSA-N 434.945 4.584 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccccc2C)cc1 22430134 VRTABKIKJYXLGL-IBGZPJMESA-N 440.540 4.515 0 40 IJAB O=C(Cc1cc(O)nc(SCc2ccccc2F)n1)Nc1ccc(Br)cc1 23243144 RSTNMWIKZPWSDO-UHFFFAOYSA-N 448.317 4.557 0 40 IJAB Cc1cc2oc(C(=O)Nc3nonc3-c3ccc4c(c3)CCCC4)cc(=O)c2cc1Cl 27794956 MABTVPGYYDTIDZ-UHFFFAOYSA-N 435.867 4.936 0 40 IJAB O=C(Cc1cn2ccccc2n1)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29955847 ZYYJNZQQLIYCIH-QFIPXVFZSA-N 449.436 4.678 0 40 IJAB COc1cccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@@H]2c2ccccc2)OCO4)c1O 31860895 SXAHPUYYJNJKLC-SLQPCKNISA-N 445.515 4.860 0 40 IJAB C[C@H]1Sc2ccc(C(=O)Nc3ccnn3Cc3cccc(Cl)c3Cl)cc2NC1=O 32810816 GRPFRZBBFVRHER-LLVKDONJSA-N 447.347 4.923 0 40 IJAB COc1ccc(-c2csc(-c3nnn(-c4ccc(Br)cc4F)c3N)n2)cc1 38486927 RANZWIFJAHDHKI-UHFFFAOYSA-N 446.305 4.550 0 40 IJAB CN(c1ccc2sc(C(=O)NCc3ccccc3)cc2c1)S(=O)(=O)c1ccccc1 46058476 UDPYSTWLTJKLHX-UHFFFAOYSA-N 436.558 4.656 0 40 IJAB COc1ccccc1-c1nc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)cs1 58698019 YJLYWYBSBLAFFD-UHFFFAOYSA-N 442.968 4.950 0 40 IJAB Cc1nnnn1/C(=C\c1ccc(F)cc1)C(=O)N1CC=C(c2cccc3ccccc23)CC1 63690925 QISMZMBELKVTMX-UQQQWYQISA-N 439.494 4.588 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691631 QMQIQBOGXYYATH-MCNWWBHASA-N 430.629 4.685 0 40 IJAB biogenic Cc1cc(Br)ccc1SCC(=O)Nc1[nH]ncc1-c1ccc2c(c1)OCO2 72303611 SXPVTZWSLXUSBS-UHFFFAOYSA-N 446.326 4.607 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cccc(C)c2OC)C1 72352299 DDNCOBOWHZFOSY-GOSISDBHSA-N 438.593 4.584 0 40 IJAB COC(=O)c1nc(NC(=O)[C@@H](C)c2ccc(C[C@H]3CCCC3=O)cc2)sc1C(C)C 95473677 LQMCVQGZACFFIG-WMLDXEAASA-N 428.554 4.707 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)Cc3cc(F)ccc3F)CC2)n1 100738865 NZJKEESOCXCGSR-IZAXUBKRSA-N 436.506 4.758 0 40 IJAB CCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(OCC)ccc21 100873700 WNOQRJVOUAPGFJ-XDOYNYLZSA-N 449.370 4.642 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115098 WYGMGTPJGPRSBF-NILVNCKXSA-N 449.780 4.937 0 40 IJAB Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4c(C)[nH]c5ccccc45)[C@H]3C2=O)c1 102749272 JLBMDPCAVYQBTR-DSNGMDLFSA-N 437.499 4.836 0 40 IJAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1ccccc1CN1CCCCC1 110930951 KGMVCOJMPONHSB-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222630468 ZYQZCMVGKZWFRH-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB C[C@@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222941172 JXEAMHXGIJKILR-GOSISDBHSA-N 442.625 4.506 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223245148 LOIYQNNTFKJQNX-QYBDOPJKSA-N 446.572 4.960 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 223792283 YUGJEXUIZNGIFE-NRFANRHFSA-N 434.939 4.582 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1Cl 224038368 UXGSGVUSIGLTRW-LEWJYISDSA-N 443.956 4.839 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 224136280 VGQAFGLGBCLQJW-IBGZPJMESA-N 437.367 4.624 0 40 IJAB CN(Cc1ccccc1F)C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224503167 RIHVMLGRXSTWTP-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB Cc1cccc(CN(C)C(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)c1 224507022 DSZYRTRMHHRXDI-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(Cc3ccc(C)cc3)S(C)(=O)=O)ccc21 224788727 KLOBHMWUPDGZIN-UHFFFAOYSA-N 449.576 4.523 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224793196 BLLHEMSZXAGTTO-SANMLTNESA-N 446.566 4.841 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 224937079 JFEUKZFOMMXVPR-HSZRJFAPSA-N 445.003 4.861 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 224979289 DDWPPXOHDRCBMA-QGZVFWFLSA-N 449.016 4.774 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225279193 JOUFOFUBLNKAHG-OAQYLSRUSA-N 434.552 4.532 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225481324 ABFYRPAKRHLHCZ-YKSBVNFPSA-N 432.564 4.941 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1 225565110 JJLCFOUDPZCRHT-ZEQRLZLVSA-N 447.608 4.774 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCC[C@@H]3C)n2)o1 225915549 IPFBYNDXSKHJQB-KRWDZBQOSA-N 442.633 4.624 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1 225957699 BGCMNKZMVBUEEZ-OTWHNJEPSA-N 438.645 4.607 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257202846 ANQZIMDPPHGLDV-HXUWFJFHSA-N 440.927 4.978 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2ccc(OCc3ccc(F)cc3)cc2)cc1 257283691 OZKCYROQVAQNCP-UHFFFAOYSA-N 441.524 4.821 0 40 IJAB C[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1c(F)cccc1C(=O)O 257295317 QXWHOUHYRFIRSK-INIZCTEOSA-N 425.431 4.832 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N[C@H](C)c3ccccc3C)ccc2C)cc1 260565468 ONIDJZUFIZMGDJ-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)N1CCCCC1 408576690 YUFDXAYCQJJPMZ-UHFFFAOYSA-N 447.398 4.947 0 40 IJAB Cc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1C 408616234 FFOFJMOUTVUENG-UHFFFAOYSA-N 428.598 4.728 0 40 IJAB Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 409059451 RBTFYEZDDWNKTO-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB CCCN(CCC)C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(F)cc1 409209549 CIUJYWLNTQDCJL-UHFFFAOYSA-N 440.588 4.932 0 40 IJAB CCN(CC(=O)Nc1cccc(-c2csc(C)n2)c1)Cc1ccc(OC)cc1OC 561816931 QXHZCJJLHPNCEZ-UHFFFAOYSA-N 425.554 4.596 0 40 IJAB O=C1NCCOc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2cccs2)CC1 2037978155 DUVUPKCTXAREAX-VWLOTQADSA-N 447.604 4.906 0 40 IJAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)c1 884089 WCQKBTHHADHALD-OALUTQOASA-N 448.420 4.621 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2OC)cc1 1221432 BRHRIISIGUZKOT-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB Cc1ccc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1C 1371076 PMXKMZCALSHXQQ-UHFFFAOYSA-N 430.483 4.913 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCS[C@H]1c1cccc(OCc2ccccc2)c1 2693054 FKNHJOKJJMHXNZ-QFIPXVFZSA-N 429.538 4.841 0 40 IJAB COc1ccc2nc(NC(=O)[C@@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)sc2c1 3364040 BRQLPSBZTOXZTI-FQEVSTJZSA-N 439.581 4.996 0 40 IJAB CCOCCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCCC1 4160787 PPQATDOOOWXLBA-UHFFFAOYSA-N 429.630 4.581 0 40 IJAB CCCCCCNC(=O)CSC1=N/C(=C\c2ccccc2F)C(=O)N1c1ccccc1 8438516 YOMXDQACDPTBRF-PGMHBOJBSA-N 439.556 4.999 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)Nc1ccc(N2CCCCCC2)cc1 8704034 IQXCBUNCNYDBKH-UHFFFAOYSA-N 425.533 4.518 0 40 IJAB Cc1cc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c(C)n1C(C)C 8726122 YUBPPUSJWZJZDB-UHFFFAOYSA-N 437.613 4.837 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)ccc12 8936297 HFHOGGMNWKHTDR-UHFFFAOYSA-N 445.471 4.558 0 40 IJAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(C)c4OC)ccc3o2)cc1 9064730 SQRGDTBIHLJQFU-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB CCc1ccc(-n2c(SCc3cn4c(C)cc(C)nc4n3)nc3ccccc3c2=O)cc1 9144407 ROXSYPBADORMOD-UHFFFAOYSA-N 441.560 4.900 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c(C)c1 9169392 PXLCRRTZQPHCTD-UHFFFAOYSA-N 444.597 4.902 0 40 IJAB COc1ccc(C(=O)CN2C(=O)S/C(=C/c3ccc(OCC(C)C)cc3)C2=O)cc1 9233584 PSJZVYVXZWIHCV-CIAFOILYSA-N 425.506 4.649 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cc2c(s1)CC[C@H](C)C2 9255863 STXFVJCFFAATMK-INIZCTEOSA-N 438.549 4.756 0 40 IJAB Fc1ccc([C@@H]2c3[nH]cnc3CCN2C(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 9382428 QHOKDTVHUUDXCM-GOSISDBHSA-N 436.434 4.792 0 40 IJAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Br)cc1 9465982 IJNQLPFYDYWLQX-KBMIEXCESA-N 426.291 4.782 0 40 IJAB CCOc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1 9517670 QATFVLYZIMBPTO-UHFFFAOYSA-N 439.928 4.598 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1cn(Cc2ccccc2)c2ccccc12 9523568 MNVCPDBQBRUKEW-UHFFFAOYSA-N 427.504 4.838 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2C(F)(F)F)NC(=O)N1 9580986 TWEMFVPCFMZRGM-INIZCTEOSA-N 443.347 4.991 0 40 IJAB O=C(NCc1ccccc1CN1CCCCC1)c1nccnc1-c1nc2ccccc2s1 9883930 OJRXBOUSPUHIHF-UHFFFAOYSA-N 443.576 4.669 0 40 IJAB Cc1cc2nc(Nc3nc(CSc4nc5ccccc5o4)cc(=O)[nH]3)nc(C)c2cc1C 9938980 GLIWJXMWYRODMI-UHFFFAOYSA-N 444.520 4.815 0 40 IJAB Cc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C1CCCCC1 10014807 OJVVKKCKYHDHKE-UHFFFAOYSA-N 427.343 4.724 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)n2)c1 10218894 IJQPTXFQXGFWFK-UHFFFAOYSA-N 432.542 4.759 0 40 IJAB CCN1CCN(c2ccccc2NC(=O)c2ccccc2NC(=O)c2cccc(C)c2)CC1 12551169 IQIDIFVCWRIHPK-UHFFFAOYSA-N 442.563 4.642 0 40 IJAB COc1cccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)C(C)(C)O3)c1 12875462 MJYDHVVKRCNPLD-UHFFFAOYSA-N 434.467 4.791 0 40 IJAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccccc1Br 12971704 PRLBKSRIYOQVJF-UHFFFAOYSA-N 446.351 4.588 0 40 IJAB CCOCc1c(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)oc2ccccc12 13096957 LQJBPOXXGHNNLA-UHFFFAOYSA-N 435.520 4.607 0 40 IJAB O=C(NC1CCN(c2ncc(-c3ccsc3)c(-c3nccs3)n2)CC1)C1CCCC1 13268353 WRGKILJBAKTJRK-UHFFFAOYSA-N 439.610 4.604 0 40 IJAB C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 13685520 ZNIRRIDBPWSZCX-SFHVURJKSA-N 425.488 4.571 0 40 IJAB COCCCN1COc2ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc3c2C1 13687824 RUJPLJOCMDSLQO-UHFFFAOYSA-N 449.425 4.676 0 40 IJAB biogenic CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 13871274 XNQJOIIOACQDTG-AWEZNQCLSA-N 430.961 4.902 0 40 IJAB O=C(c1cc(Cl)sc1Cl)N1CCN(Cc2ccc(Br)s2)CC1 14183376 JEOKWVQFFKCVBK-UHFFFAOYSA-N 440.215 4.837 0 40 IJAB CN(CC(=O)NCc1ccco1)C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 14201305 FPTFIRLARHOIMU-UHFFFAOYSA-N 433.895 4.537 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 14398929 AFZWUADSYPJOTD-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)cc1 15438846 LGTKGLBSKMWBKN-UHFFFAOYSA-N 442.562 4.617 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Cl)ccc2OC)c1 16637115 BSNKAULFHGPITM-UHFFFAOYSA-N 440.352 4.867 0 40 IJAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 16638173 GUNOGLODSWMQPJ-UHFFFAOYSA-N 443.938 4.550 0 40 IJAB CCCCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 18286432 HHBXXJRWUPHXBP-UHFFFAOYSA-N 441.601 4.530 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19448685 NRUAQYVSKLCQLN-CUBQBAPOSA-N 445.607 4.615 0 40 IJAB CC(C)(C(=O)N1CCO[C@@H](c2ccc(Cc3ccccc3F)cn2)C1)c1cccc(F)c1 19692419 QLXKXLNOIFWRPV-XMMPIXPASA-N 436.502 4.828 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc(OC)c2)CC1 19700269 KMFWUFFGJWGGFG-UHFFFAOYSA-N 442.559 4.573 0 40 IJAB Cc1cccc(CC(=O)N2CCCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)c1 19765087 PNBDEBVTYMTXSD-HSZRJFAPSA-N 446.526 4.781 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1C 19932525 VZGFFOVZELNVBF-VWLOTQADSA-N 448.588 4.693 0 40 IJAB Clc1ccccc1-n1cc(-c2ccccc2)c2c(NCCCN3CCOCC3)ncnc21 21798076 VUGUONZVJWPPHR-UHFFFAOYSA-N 447.970 4.875 0 40 IJAB Cc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccc(Cl)cc4)cc23)cc1 21867211 RVQDLXPMYYJNMC-UHFFFAOYSA-N 443.894 4.542 0 40 IJAB Cc1nc2sc([C@H](c3ccccc3F)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626378 JEHDZMUJCJZAOW-NRFANRHFSA-N 436.556 4.988 0 40 IJAB Cc1c(C(=O)OCc2ncc(-c3ccccc3)o2)cnn1-c1ccc(C(F)(F)F)cn1 23569127 IQZZDMLVECVAOF-UHFFFAOYSA-N 428.370 4.607 0 40 IJAB C[C@@H]1CN(Cc2csc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)n2)C[C@@H](C)O1 25061441 LOZAMKCQIGNVFH-MGPQQGTHSA-N 426.007 4.525 0 40 IJAB Cc1ccc(CN(C)C(=O)CCc2c(C)nc(SCc3ccccc3)[nH]c2=O)c(C)c1 25774692 QWXQEDOQBOWNCJ-UHFFFAOYSA-N 435.593 4.579 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1C(=O)N1CCCC1 26114634 ZRMJWNAOMRUXTD-UHFFFAOYSA-N 445.393 4.752 0 40 IJAB COc1ccccc1N(C(C)=O)c1nc(CSc2nccc(C(F)(F)F)n2)cs1 26480488 HJXYFGNPRYSROY-UHFFFAOYSA-N 440.472 4.937 0 40 IJAB O=C(NC[C@@H](O)c1ccccc1)[C@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 32095061 PJBLCLSEQAXZLO-JWQCQUIFSA-N 446.591 4.721 0 40 IJAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C1CCN(C(=O)C2CC2)CC1 32750605 JSCLZSJWAYPBQP-NRFANRHFSA-N 449.982 4.718 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cn2c3c(cc(Br)cc3c1=O)CC2 33088987 QJGFXLHNOKRSLD-UHFFFAOYSA-N 437.215 4.591 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c(C)c1 35086444 ZYRMDWNVRLEOBO-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB CC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 36107338 MGRAJPOPIGYLNM-NHCUHLMSSA-N 437.005 4.788 0 40 IJAB CCC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1 36628478 YUBIAEZLIQQTQA-UHFFFAOYSA-N 445.954 4.800 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2)C1 44803850 OALCWRKYVSAWEU-GOSISDBHSA-N 438.959 4.605 0 40 IJAB COc1ccc(-c2csc3c(=O)n(Cc4ccc(Br)cc4)cnc23)cc1 49002880 SWTGEGHCHAPFBP-UHFFFAOYSA-N 427.323 4.944 0 40 IJAB CCOC(=O)c1cccc(Nc2c(C(=O)N3CCCC[C@@H]3C)cnc3nc(C)ccc23)c1 49005300 NNVDMYOJJZJNFR-KRWDZBQOSA-N 432.524 4.873 0 40 IJAB Cc1cc(NC(=O)CSc2ccc(-c3nc(C4CC4)no3)cn2)ccc1Br 49405576 USCZQIABNNZCKE-UHFFFAOYSA-N 445.342 4.811 0 40 IJAB CCc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1 57486283 IDLOFJOABLVASE-UHFFFAOYSA-N 445.544 4.933 0 40 IJAB COc1cccc(Cn2cnc3sc(-c4nc(-c5cccs5)no4)c(C)c3c2=O)c1 67260382 XOBJYEMBOVITEU-UHFFFAOYSA-N 436.518 4.602 0 40 IJAB O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCC[C@H]1Cc1cccc(F)c1 71831000 HBXSHWUEHQBGEK-KRWDZBQOSA-N 428.305 4.826 0 40 IJAB Nc1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)COc2ccc(F)cc2)n1 72377222 QMYHXFKPBFJQHT-HXUWFJFHSA-N 440.906 4.651 0 40 IJAB Cc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCCN(C)CC5)cc34)cs2)cc1 96154500 OUEOTPMQNYKPEI-UHFFFAOYSA-N 432.549 4.704 0 40 IJAB Cc1cccc(NC(=O)[C@@H]2CSCN2C(=O)c2cnc(-c3ccccc3F)s2)c1C 97549002 VVTJZLJMDKYRIP-SFHVURJKSA-N 441.553 4.720 0 40 IJAB CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccccc3C)N2C1=O 106420257 LLPOBLKABNUVSC-NBQZKYEYSA-N 434.565 4.760 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@H]2C 118936235 QVZULXNXCIFMTL-WHGIIVCYSA-N 430.629 4.973 0 40 IJAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 138586340 MUEYFBBIVCULJT-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3Cl)C2=O)cc1 210812830 WZPLDSRTLDNOCB-OQLLNIDSSA-N 437.304 4.677 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)Oc1ccc(Br)cc1)CC(C)(C)O2 219689449 PLLSEMYQILCASK-UGSOOPFHSA-N 434.330 4.644 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)c(C)c1 220008071 NPYGGCSXTOTDET-QHCPKHFHSA-N 428.598 4.749 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220204550 FMGYMWQXVHZOQJ-ZDUSSCGKSA-N 446.516 4.611 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 222399178 NIIDCXOIEIIMLD-QFIPXVFZSA-N 430.976 4.668 0 40 IJAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 222927067 DWDRGINXBCDDBA-HXUWFJFHSA-N 438.543 4.629 0 40 IJAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 223283465 YGCVEORDMDSQRL-LEWJYISDSA-N 426.973 4.529 0 40 IJAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223322949 LUTNSABCKBNJIU-WDJPJFJCSA-N 449.576 4.892 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1 223830066 XIDQKVVXHJXYIK-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 223915928 HPLIYSKSRPMVMI-GOSISDBHSA-N 445.401 4.634 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223918915 FSPCQBOGUYKOEA-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc2)cc1 223997499 NBDGOFIRHZYVFE-HNNXBMFYSA-N 444.553 4.839 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224325111 KTTJFVRDBFBVPZ-QFIPXVFZSA-N 430.951 4.888 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)cc1 224552607 ZOARAZQRXYHTOP-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 224764990 URNJJORNTOWZQV-IBGZPJMESA-N 430.976 4.751 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 225155150 JUOXPRKKURMJHA-RTBURBONSA-N 430.976 4.668 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225572581 VEBLQWWVSQLJIJ-INIZCTEOSA-N 436.980 4.654 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)s2)c1 225640927 CIKGKMGFCOMXDY-VXKWHMMOSA-N 436.606 4.761 0 40 IJAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cc3cccs3)C2)n1 257230188 GBFJBGUUXCRUOV-KRWDZBQOSA-N 441.000 4.873 0 40 IJAB O=C(COc1cccc(F)c1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257309415 UAVKSFQCWXRHMX-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3ccc4c(c3)nc(O)n4C)ccc2OC(F)F)cc1 620004090 APLXKBJOIBAMKF-UHFFFAOYSA-N 439.418 4.808 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2F)cc1C 664135 KORFBZCVYCFECC-UHFFFAOYSA-N 449.349 4.825 0 40 IJAB COC(=O)[C@@H](C)Sc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1 916454 XVYPAPQMHJGZCJ-QGZVFWFLSA-N 433.533 4.712 0 40 IJAB CCc1ccccc1NC(=O)c1cc2c(n(-c3ccc(OC)cc3)c1=O)CC(C)(C)CC2=O 1424557 FIDNGEHDHRHZMI-UHFFFAOYSA-N 444.531 4.816 0 40 IJAB CSc1nc(SCC(=O)NCCc2ccccc2)c2c3c(sc2n1)CCCC3 2238123 OHLBSDNKCKBMRF-UHFFFAOYSA-N 429.636 4.743 0 40 IJAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)sc(C)c1C 2437391 BTDWZDDWXVQVAO-ZIAGYGMSSA-N 440.569 4.842 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C)cc1 2447736 XVFWWWCWLQMWAG-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB CCOc1ccc([C@]2(O)[C@@H](C)[N+]3=C(CCc4ccccc43)N2c2ccc(OC)cc2)cc1 3185647 AWIWXPLUVISQRA-XHCCPWGMSA-N 429.540 4.837 0 40 IJAB Cc1cc2ccccn2c1C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3203403 BXLOOVWTMIQVEQ-UHFFFAOYSA-N 430.529 4.620 0 40 IJAB CN1CCC(N(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC1 3254812 SJGIIVIWRXOTLD-OUKQBFOZSA-N 440.547 4.851 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)c1ccccc1 3276517 OGCMSUOXMVQLNE-SXKZTFQGSA-N 447.487 4.736 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2CC)cc1 6878368 ZDTOTDXTFIZTRV-UHFFFAOYSA-N 445.976 4.693 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCc4ccccc4C3)n2C(C)C)cc1 8989693 SYTJISHMMPEEMH-KRWDZBQOSA-N 436.581 4.600 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9240030 YMOMJCOHQYCIBS-QHCPKHFHSA-N 440.499 4.949 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 9586111 FAZRBIGXVNOALY-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1 9817458 GODWHZPTRIOENG-NRFANRHFSA-N 448.592 4.744 0 40 IJAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1nnc(-c2ccccc2)o1 9959007 XXLQBOLEAZWQQU-UHFFFAOYSA-N 431.832 4.539 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 12196756 CZGKORXWHBAQKP-QPPBQGQZSA-N 432.451 4.863 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)NCc4ccc(C)c(F)c4)c(=O)c23)cc1 12488921 NFHGJJLBSUFSES-UHFFFAOYSA-N 435.524 4.587 0 40 IJAB O=C(Nc1ccc(I)cc1)c1cccc(OCc2cscn2)c1 12769603 CNKIJKXAYBYNDV-UHFFFAOYSA-N 436.274 4.579 0 40 IJAB Cc1cc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(C)n1Cc1ccco1 12801937 MLAPHOYNYCETOA-UHFFFAOYSA-N 430.291 4.646 0 40 IJAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C1 12868202 KEQJSUJJGKSFCR-GOSISDBHSA-N 447.601 4.578 0 40 IJAB CSc1ccccc1NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12911618 VOIISPKQSCKRLU-UHFFFAOYSA-N 431.579 4.911 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N[C@H](C)c2ccccc2F)cc1 14084535 QEUDAGRMVFDVLN-SJORKVTESA-N 435.499 4.764 0 40 IJAB COc1ccc([C@@H]2CCCN2Cc2cc(OC)c(OC)cc2Br)c(OC)c1 15367303 KYFPJTIISXLMTD-SFHVURJKSA-N 436.346 4.821 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2-n2cccc2)c(C)c1 15881913 XEBXVPXCJVDJHU-UHFFFAOYSA-N 431.565 4.638 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16741444 NXYFAHIWJFVNIV-QHCPKHFHSA-N 426.472 4.872 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccc1F 16789418 CJGPQQMJGWOOOU-UHFFFAOYSA-N 449.349 4.906 0 40 IJAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)c1ccccc1 18021944 XBQAMBADRMKOSC-IRXDYDNUSA-N 436.558 4.951 0 40 IJAB COc1cccc([C@@H]2CN(C(=O)C(C)(C)C)[C@H]3CCN(Cc4ccc(F)c(F)c4)C[C@H]32)c1 19081674 IHHAGDOYSQZEIF-HFMPRLQTSA-N 442.550 4.836 0 40 IJAB CCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 20448214 NXJDFBWTXNHHAH-UHFFFAOYSA-N 446.594 4.573 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c(C)c1 20480993 XKVAMKWOQOUBSI-DEOSSOPVSA-N 448.588 4.693 0 40 IJAB CC[C@@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 20482079 LXHRGNPFFPHYKP-GOTSBHOMSA-N 430.614 4.752 0 40 IJAB Cc1nc(-c2cccc(NC(=O)COC(=O)CCc3ccc4ccccc4n3)c2)cs1 21432424 WHRAKPWCVWIAHI-UHFFFAOYSA-N 431.517 4.781 0 40 IJAB C[C@H](NC(=O)Oc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23181497 RUQKSNZSRCZIAH-MBSDFSHPSA-N 439.556 4.928 0 40 IJAB CC(C)(C)OC(=O)NC1(CNC(=O)Cc2coc(-c3ccccc3)n2)CCCCCC1 24495547 LFDHCGZQBMRMMD-UHFFFAOYSA-N 427.545 4.618 0 40 IJAB Cc1nc(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n(C[C@@H]2CCCO2)c1C 24513381 PUEXXGHGIUZOTN-WMZOPIPTSA-N 442.610 4.922 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 25813602 DHVCFECPWQLVEI-UHFFFAOYSA-N 433.577 4.847 0 40 IJAB CC1CCC(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)CC1 28777786 HOKMZTVXTNEVBR-OGRDWSCISA-N 437.971 4.857 0 40 IJAB CS(=O)(=O)c1ccc(F)c(NC(=O)c2sc(-c3ccco3)nc2-c2ccccc2)c1 32753464 YJAUKYJNZZHRQR-UHFFFAOYSA-N 442.493 4.865 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 48290789 YMSZTQNUQHZPBD-HSZRJFAPSA-N 431.561 4.676 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57254350 ZFGZENGXRWAQKF-UHFFFAOYSA-N 435.955 4.680 0 40 IJAB CCOc1cc(CN2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2c2cccnc2)ccc1O 72342004 YWJGZHAGIQRRFC-SANMLTNESA-N 429.520 4.824 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@H]2CCN(CC(=O)Nc3ncc(C)s3)C2)n1 72374736 ABIGPSGTKHGCGS-IBGZPJMESA-N 441.000 4.827 0 40 IJAB O=C(CCc1cc(Cl)no1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1 72393383 QMRAREJIHITOAH-UHFFFAOYSA-N 436.383 4.617 0 40 IJAB COc1ccc(C(=O)N(C)C[C@H](c2cccs2)N2CCOCC2)cc1-c1ccccc1 83859030 NIESZAJSJCMBCI-JOCHJYFZSA-N 436.577 4.569 0 40 IJAB O=C(Nc1ccc(OCC(F)(F)F)cc1)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 95454907 CIYCILITTUWUJJ-QGZVFWFLSA-N 431.418 4.782 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)C2[C@H]3CCCC[C@H]23)C1 100719389 ZHHHEPRIIZUPBS-WOVHNISZSA-N 436.621 4.749 0 40 IJAB COc1ccc(CCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 218883334 ZIRPNDMKKBHVMW-UHFFFAOYSA-N 434.374 4.883 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(CN(CC)S(=O)(=O)c2ccccc2)cc1 224444483 NELIIBVPMSMAFP-UHFFFAOYSA-N 438.549 4.548 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 224705838 UXIRJDIZXIDICT-NRFANRHFSA-N 426.626 4.789 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224751225 AERPSYHOSDBNOG-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 225149059 LCNAOKXGNUEZIG-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1NC(C)=O 225312646 QOHOAQHRXDWMRI-PKTZIBPZSA-N 449.580 4.608 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225497480 KHOCKVSNZZHGGM-SFHVURJKSA-N 433.017 4.824 0 40 IJAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225583898 GWYNIFYXAMZWQK-PMACEKPBSA-N 440.569 4.592 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc(Br)c1O 226243791 ZJUQQDVMPZQQKJ-UHFFFAOYSA-N 434.142 4.897 0 40 IJAB Cc1cccc(C2(C(=O)N3CCC[C@@H](Cc4cccn5ccnc45)CC3)CCOCC2)c1 257211405 BYTORIBVQOERJS-JOCHJYFZSA-N 431.580 4.562 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2cccc(C)c2)cc1 409065781 UDHJWWQNOXZROY-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB O=C1N/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1 409343405 GXALRQYZPYQIDF-ULJHMMPZSA-N 437.499 4.813 0 40 IJAB Cn1nccc1/C=C/C(=O)N1CCC[C@@H](c2cc3ccccc3c(Nc3nccs3)n2)C1 585292617 PRJVASMFWAFIMM-GFOMBABLSA-N 444.564 4.588 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCCN2C(=O)CN2Cc3ccccc3C2=O)n1 618017283 LVZMFBQNOSGDEE-VWLOTQADSA-N 443.522 4.906 0 40 IJAB CC[C@H]1NC(=O)N(c2cccc(NC(=O)NCC(C)(C)c3ccc4ccccc4c3)c2)C1=O 1625212734 FYTVEGRCNHFXKA-JOCHJYFZSA-N 444.535 4.774 0 40 IJAB CCOc1ccc(-c2csc3ncn(CC(=O)Nc4cc(C)ccc4C)c(=O)c23)cc1 646378 JPLRHAHIYYIPSP-UHFFFAOYSA-N 433.533 4.779 0 40 IJAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3N2)cc1 867057 DKBUYBOADVLOME-CVEARBPZSA-N 449.864 4.830 0 40 IJAB O=C(OC1CCCCC1)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 990543 DWWGIHOEIYTBTR-UHFFFAOYSA-N 428.282 4.739 0 40 IJAB CC(C)(C)OC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1 1102284 GSAGMVLEDIQZQM-KRWDZBQOSA-N 430.298 4.691 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(COc2ccccc2)s1 1356240 HJTQCIWGGPFNIT-UHFFFAOYSA-N 425.901 4.517 0 40 IJAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccc(Cl)cc2Cl)CCO1 2235470 TYGWRLZAQLXBAN-ZBEGNZNMSA-N 442.368 4.800 0 40 IJAB Cn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(F)cc1 2623272 JGMCVYBWPAYSIR-UHFFFAOYSA-N 432.524 4.619 0 40 IJAB COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 2770339 WUBYZZJIXXROHF-UHFFFAOYSA-N 436.462 4.623 0 40 IJAB CCN(C[C@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1)C[C@@H](O)c1cccc(O)c1 3456666 NCSPTPQAGTVGTB-AHKZPQOWSA-N 449.591 4.513 0 40 IJAB C[C@@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)c1 4019102 QWMOGBCJEZXUKA-QHLBDZCJSA-N 448.420 4.988 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)c3ccccc3)cc2c1 8772973 NBVKMLWDRJOKOI-UHFFFAOYSA-N 442.515 4.778 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 8826197 MAWLZWZAXASGJJ-QFIPXVFZSA-N 433.577 4.539 0 40 IJAB CC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 8840943 PAMMFIMRZNQNRD-UHFFFAOYSA-N 426.582 4.692 0 40 IJAB Cc1cccc(C)c1NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8852050 FHNCXQMTWIODIZ-UHFFFAOYSA-N 429.542 4.811 0 40 IJAB C[C@H](Sc1nncn1-c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1 8862302 GMQRSUWXCFLVND-ZDUSSCGKSA-N 425.514 4.649 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(F)c3)sc2c1 8903299 XFQCAABITFLLSA-UHFFFAOYSA-N 431.514 4.519 0 40 IJAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1C(=O)c1ccccc1 9096877 NOYGGGDBRICGHY-UHFFFAOYSA-N 441.527 4.556 0 40 IJAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(C2CCCCC2)cc1 9154285 BKHYCJCAYRFLCF-QHCPKHFHSA-N 429.520 4.561 0 40 IJAB CCCCN(CCCC)C[C@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 9232710 OTUHFBWVPJZGPB-DEOSSOPVSA-N 446.657 4.762 0 40 IJAB C[C@H](NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12)C12CC3CC(CC(C3)C1)C2 9492812 CXKYYUWVAREOIT-ABROSTTOSA-N 439.412 4.849 0 40 IJAB CN(C)C(=O)[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccccc1 9745802 YJHHGOZIVORNMX-NRFANRHFSA-N 432.524 4.995 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)n3C3CC3)[C@@H](c3ccco3)C2)cc1 9834395 YVVSZNJKIAXOFS-HXUWFJFHSA-N 447.564 4.862 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCC[C@H]2c2cccn2C)cc1 9861983 JXHRYHWWFNUIIJ-UIOOFZCWSA-N 442.563 4.549 0 40 IJAB C[C@@H](NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 10331375 DYZCYFFTVQWYBS-QGZVFWFLSA-N 442.968 4.797 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@@H](C)C(=O)N[C@H](C)c3ccccc3)c2C)cc1 11370334 YMGDGUPCIFLPMT-NAQYQCNUSA-N 445.563 4.679 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)cc1 12085350 JNYNIAWWASZQSI-LJQANCHMSA-N 442.481 4.871 0 40 IJAB COc1ccccc1CC(=O)N(Cc1ccccc1)Cc1nc(C)ncc1-c1ccccn1 12089185 WUFKIDSCOATLIM-UHFFFAOYSA-N 438.531 4.627 0 40 IJAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3ccco3)c3ccccc3)n2)cc1 12176672 UONQHJCVLUNGBM-HXUWFJFHSA-N 434.521 4.613 0 40 IJAB Cc1nc(Oc2ccccc2)cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1 12224239 KFRQRJOTNBPRSE-UHFFFAOYSA-N 441.894 4.724 0 40 IJAB CCCCCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N 12378076 SYCYNTCYMOQDHA-UHFFFAOYSA-N 425.583 4.646 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 12600409 DVQUZPUYDAEWIF-IYBDPMFKSA-N 441.984 4.921 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1 12817804 CBZLMFLHGKJCPM-UHFFFAOYSA-N 430.533 4.999 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(Cc2cccs2)CC1 13113211 JCKVOGFYRAVXLR-UHFFFAOYSA-N 427.595 4.603 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1Cc1ccc(Cl)cc1 18191190 WECRTHNNCLDGCZ-UHFFFAOYSA-N 434.348 4.707 0 40 IJAB CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)c1 20611625 LUOGTOHTTIKLCA-HNNXBMFYSA-N 433.346 4.715 0 40 IJAB O=c1c2c(-c3cccs3)csc2nc(CN2CCCCC2)n1C[C@H]1CCCCO1 32829948 URPLWSPSJGCWAQ-MRXNPFEDSA-N 429.611 4.742 0 40 IJAB COc1ccccc1CN(Cc1cccs1)C(=O)CC[C@H]1Cc2ccccc2NC1=O 32894994 WAHKHLYYBOFAPY-IBGZPJMESA-N 434.561 4.877 0 40 IJAB C[C@@H]1CCN(C(=O)CCn2cnc3ccccc3c2=O)c2cc(C(F)(F)F)ccc2S1 32933470 MOOROLUXNXDBAM-CQSZACIVSA-N 447.482 4.723 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)cc1 33660499 GEODXXKLMJWWSJ-UHFFFAOYSA-N 437.459 4.659 0 40 IJAB Cc1c(-c2ccccc2)nn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(Br)cc1 35684836 PKMWBYUUJHQHNU-INIZCTEOSA-N 425.286 4.793 0 40 IJAB O=c1nc2n(c3sc4c(c13)CCC4)[C@H](CSc1nc3ccccc3s1)CS2 36724537 MCRHPHLXRGWHIB-JTQLQIEISA-N 429.617 4.996 0 40 IJAB CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N\c1cccc(C(=O)O)c1 59599854 XBIOYMIGQDGNSL-CDYFAGBUSA-N 448.456 4.577 0 40 IJAB Cc1cc(-c2cccc(F)c2)nc([C@H]2CCCN(C(=O)c3ccc4[nH]c(C)nc4c3)C2)n1 72357498 IOXCFVIVSBHLHQ-IBGZPJMESA-N 429.499 4.796 0 40 IJAB COc1cccc2cc(-c3ccc(OCC(=O)Nc4cccc5[nH]ccc45)cc3)c(=O)oc12 85876685 ACIUNDICORWNQS-UHFFFAOYSA-N 440.455 4.967 0 40 IJAB biogenic CCCCCn1cc(C(=O)N[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c2ccccc21 95464522 OIZXXIJQHXADAX-GOSISDBHSA-N 435.532 4.517 0 40 IJAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(N(C)C)ncc3-c3ccncc3)CC2)cc1 100738951 CROMECHKHNNLES-DKXQDJALSA-N 443.595 4.546 0 40 IJAB O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102529866 FSYWRCOZSBSWLZ-VGSPHUTOSA-N 434.495 4.650 0 40 IJAB C[C@H]1C[C@@H](C)CN([C@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)C1 102894316 VXLOWTPWCAVFAY-QWQRMKEZSA-N 426.517 4.963 0 40 IJAB C[C@H](C(=O)Nc1cccc2ccccc12)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220190096 DYYUIJWAUSQHDM-CQSZACIVSA-N 436.455 4.652 0 40 IJAB CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220715333 MDXCAEFHFLGNMG-MRXNPFEDSA-N 433.332 4.624 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 222383057 RLZNHWMNYZZGLK-HNNXBMFYSA-N 443.396 4.725 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 222491642 PELXRKPKFKFKAL-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB O=C(NCc1nc(-c2ccccc2Cl)no1)[C@H]1CCCN(Cc2ccccc2Cl)C1 222596167 QBDGQFKTBUTSBA-INIZCTEOSA-N 445.350 4.572 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223063564 NJZUYJDUSZCASD-HXUWFJFHSA-N 436.980 4.574 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1 223123619 JHHDOGNYTQOQSO-ZWKOTPCHSA-N 448.966 4.807 0 40 IJAB Cc1cccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 223420177 LKFUHTGWHDSGPP-AREMUKBSSA-N 446.572 4.578 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223826947 YKTRGFNVLLUWFQ-GOSISDBHSA-N 428.960 4.503 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2Cl)cc1 223961054 QYLWXCJDTFDTQY-QGZVFWFLSA-N 442.968 4.983 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2Cl)c1C 223962507 KUAPICZRYBNFNU-UHFFFAOYSA-N 432.973 4.988 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 224016350 WYNUDHJACAIURH-LJQANCHMSA-N 440.609 4.654 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(F)c3)c(Cl)c2)cc1 224023876 DMFKYEVESMGCNR-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224077938 ACSYIDNQSAHHDK-SFHVURJKSA-N 445.028 4.951 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cc(C)cc(C)c1 224603030 UVWOQFZWEUBXDE-VWLOTQADSA-N 436.596 4.721 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NCC(C)C)cc1 224693626 LHEFWNFETRWPJS-QHCPKHFHSA-N 445.003 4.861 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 224753951 VOLQKJPKHZICDG-UHFFFAOYSA-N 449.016 4.569 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 224800706 NOXYUQYSMMOQIU-IBGZPJMESA-N 430.976 4.751 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 225174639 UEJDPHOUTFPJBK-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)c(C)c2)c1 225181292 TYKILKIJPSIWGW-KQWNVCNZSA-N 434.561 4.639 0 40 IJAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 225262405 MAKHCUXFFMKAJV-AREMUKBSSA-N 428.576 4.786 0 40 IJAB O=C(COc1ccc(Cl)cc1)N1CCS/C1=C/c1csc(-c2cccnc2)n1 225262612 BZFQGCOSKKJWIF-VXLYETTFSA-N 429.954 4.811 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCSCc1ccccc1 225773437 JFJILLAMMSOTOG-JWGURIENSA-N 436.602 4.877 0 40 IJAB O=C(c1snnc1-c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225789794 VIDSKAKNFMFRGH-UHFFFAOYSA-N 446.601 4.814 0 40 IJAB COc1cc(/C=C/C(N)=O)cc(Br)c1OCc1ccc(Cl)cc1Cl 226336519 GLQJWMJQNIAXPZ-GORDUTHDSA-N 431.113 4.842 0 40 IJAB O=C(Cc1ccc(F)cc1)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 257223904 DZKJCPJXMYSFBE-HFZDXXHNSA-N 435.518 4.672 0 40 IJAB Cc1nc2ccc(C(=O)N3CCO[C@H](c4ccc(Nc5ncccc5C)cn4)C3)cc2s1 257289171 PXIHHMZARMJQBG-NRFANRHFSA-N 445.548 4.660 0 40 IJAB CC1(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CCN(Cc2ccccc2)CC1 257319113 VQVGQACDTORZON-DEOSSOPVSA-N 446.591 4.753 0 40 IJAB Cn1cc(C(=O)N2[C@H]3CC[C@H]2[C@]2(CCCN(Cc4cccc(F)c4)C2=O)C3)c2ccccc21 306141545 VZSVVSHITFAWTR-PPNCUWOSSA-N 445.538 4.503 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NC2CCCCCCC2)cc1)c1ccccc1 408585214 XRNCYFPYBVAOLX-HXUWFJFHSA-N 442.625 4.888 0 40 IJAB Cc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)c(C)c1 408630125 OACVMXHXRZFICY-UHFFFAOYSA-N 428.598 4.728 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408642520 NBNREZZJPBYWFF-AWEZNQCLSA-N 435.307 4.552 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)CN(Cc1ccccc1)Cc1ccccc1 408669891 PKZISGFRDNPIKU-UHFFFAOYSA-N 436.939 4.833 0 40 IJAB O=C(COc1ccc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1)Nc1ccccc1 408804722 GXOLOAAPUPJNET-UHFFFAOYSA-N 448.499 4.606 0 40 IJAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1Cl 409012594 QSQLPKIJADFMBC-WWNSAXIVSA-N 432.325 4.770 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Br)[C@](O)(C(F)(F)F)[C@H]2C1 409101918 XCJYLWIJGKVXBC-SUFBMKPHSA-N 447.295 4.974 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O 409215883 GCGJKWSVAHLRRG-UDWIEESQSA-N 425.506 4.501 0 40 IJAB O=C(NCCSc1ccc(Cl)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 409408447 CRLKFYIBRHCRDG-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB COc1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)CCc1ccccc1C(=O)O)CCO2 537472810 XNXINICYKBTZGC-XMMPIXPASA-N 445.515 4.879 0 40 IJAB CCc1cc([C@@H](c2ccc(OC)cc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1298680 KRTPZZZUKHYMAS-XMMPIXPASA-N 449.620 4.908 0 40 IJAB CC(C)CN1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2377348 AQIJNALZCFTJPM-UHFFFAOYSA-N 437.352 4.565 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4F)cs3)cc2)no1 2476236 LTGZKBSXDIPDRW-UHFFFAOYSA-N 448.476 4.929 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nnc(C2CC2)s1 2654496 ILLKFPBZKGGISM-KRWDZBQOSA-N 426.929 4.569 0 40 IJAB Cc1ccc(C(=O)c2cn(Cc3cccc(F)c3)c3cc4c(cc3c2=O)OCCO4)cc1C 2691624 MLIJXICBZVTLTQ-UHFFFAOYSA-N 443.474 4.808 0 40 IJAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12 2723930 PGIKXFFYXZNABH-UHFFFAOYSA-N 443.594 4.586 0 40 IJAB aggregator Clc1ccc(Cc2nnc(C34C[C@@H]5C[C@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1 2803470 BJHFNMWHBIGSAN-XFKLWTPLSA-N 430.339 4.806 0 40 IJAB CC(C)(C)c1ccc(C2=N/C(=C/c3ccc(I)cc3)C(=O)O2)cc1 3113970 ZYQCRLGOSSWKAQ-SFQUDFHCSA-N 431.273 4.933 0 40 IJAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1ncc(C(F)(F)F)cc1Cl 3366594 FYNLNGZVXSJWDG-UHFFFAOYSA-N 445.894 4.505 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)N3CCCCCC3)n2-c2ccc(C)cc2)c1 8826285 CSIQRXVSCYCQLQ-UHFFFAOYSA-N 436.581 4.746 0 40 IJAB O=C(NC(=S)Nc1ccc(Br)cn1)c1cccc(OCc2ccccc2)c1 9064632 USRGPVXJBGNBMW-UHFFFAOYSA-N 442.338 4.550 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1O 9233471 NXPXQPZBDPHSTA-LICLKQGHSA-N 434.311 4.790 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O 9398901 XOIREDQSQGNDDA-KGLIPLIRSA-N 447.963 4.957 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 9504298 CBSYFWGBWUSXSA-NTCAYCPXSA-N 445.950 4.954 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H](C)c3ccccc3)ccc2C)cc1 9545463 DGQKKYZRMFBZPO-SFHVURJKSA-N 438.549 4.937 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc(-c2ccccc2)cc1 9971465 HQOXRJGGKVPPGU-UHFFFAOYSA-N 430.456 4.514 0 40 IJAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cc(Br)ccc1Cl 9972103 ZXEHQWHGOGNBPJ-UHFFFAOYSA-N 430.129 4.845 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2sc(C)c(C)c2c1=O 10023894 PNBUMJZCLNKQFJ-CYBMUJFWSA-N 447.626 4.695 0 40 IJAB CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21 10972336 RVUDOLQRNBDVOZ-UHFFFAOYSA-N 437.323 4.782 0 40 IJAB CC(C)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1 11123050 BMTZEMDXUQHTGP-UHFFFAOYSA-N 433.533 4.892 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(N2CCCCS2(=O)=O)cc1Cl 11907149 UNJCHZRBDUKGIS-UHFFFAOYSA-N 447.988 4.513 0 40 IJAB COCC(=O)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cs1 12237339 SQGOIMGOEAFWHK-UHFFFAOYSA-N 441.940 4.641 0 40 IJAB O=C(NCCCc1nc2ccccc2[nH]1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 12544668 RHDXSICTFKRIEM-UHFFFAOYSA-N 447.848 4.783 0 40 IJAB O=C(Cc1csc2nc(-c3ccccc3)cn12)NCc1ccccc1OC(F)(F)F 12558644 UJYMESGPCYDCIT-UHFFFAOYSA-N 431.439 4.820 0 40 IJAB COc1cccc(NC(=O)CN(C)Cc2csc(-c3cccc(Br)c3)n2)c1 12747648 GFFYAGXWXUFAAZ-UHFFFAOYSA-N 446.370 4.652 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12765875 YOUQECZLZGEJNN-UHFFFAOYSA-N 428.598 4.864 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)[C@H](C)c1ccccc1 12805360 QPHJGVLWKYFJNC-OAHLLOKOSA-N 429.442 4.910 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccccc3C)C2)c2ccccc12 12942801 SZZYKHDCBBHBHJ-OAQYLSRUSA-N 430.548 4.668 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1c(C)cccc1C)CC2 12980568 ODBQNPHHTUECFY-HHHXNRCGSA-N 430.548 4.907 0 40 IJAB CCOCCCn1c(S[C@H](C)C(=O)Nc2cc(C)ccc2C)nnc1-c1ccncc1 13010527 SBXIVNWDGNJTNU-GOSISDBHSA-N 439.585 4.503 0 40 IJAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)c1 13118002 XPOLQPALRGPSIZ-UHFFFAOYSA-N 429.517 4.732 0 40 IJAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@H]1CC=CC[C@@H]1C(=O)N1CCCC1 14161203 JUQWHAAUWYYIPU-KBPBESRZSA-N 445.279 4.611 0 40 IJAB Cc1ccc(C(=O)N2c3ccccc3[C@@H](N(c3ccccc3)S(C)(=O)=O)C[C@@H]2C)cc1 14607303 NLHVOOCFZAOSCC-CYFREDJKSA-N 434.561 4.941 0 40 IJAB COc1cccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)c1OC 15391364 NUENSNOFHZTLMD-UHFFFAOYSA-N 442.440 4.886 0 40 IJAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(OC)c(NC(C)=O)c3)ccc21 16128680 LKZCAJHJOGNASQ-UHFFFAOYSA-N 437.521 4.582 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@@]12C(c1ccccc1)[C@@]21C(=O)N(c2ccccc2)N=C1C 16607508 RWXPGIAXJOEUPA-SVBPBHIXSA-N 434.499 4.602 0 40 IJAB O=C([C@H]1OCCc2ccccc21)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1 19375454 FDDQANRDAWHZJV-NRFANRHFSA-N 429.442 4.602 0 40 IJAB C[C@H](CC(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cccn1 19455218 BBOGXYASPLXUNY-CABCVRRESA-N 449.502 4.778 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3ccc(OCCOC)cc3)cc2n1 19522341 YQNABKORCJKGSR-FQEVSTJZSA-N 448.489 4.673 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccccc2OC)C1 19591203 BSLHSAUWDYBFIG-NDEPHWFRSA-N 442.559 4.573 0 40 IJAB Cc1cccc(-c2noc(-c3ccccc3NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)n2)c1 20899953 YFXPDANDXMORKK-IBGZPJMESA-N 438.487 4.704 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(Br)s2)cc1 22226567 YKKAYGTVKPSWAU-UHFFFAOYSA-N 435.343 4.667 0 40 IJAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CN3CCC[C@@H]3c3nc4ccccc4s3)C2=O)cc1 23955595 MFIAJOLUGWMDTA-CJFMBICVSA-N 448.592 4.981 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccc2oc(=O)ccc2c1 24752407 HNOZCYIWFGZTKK-UHFFFAOYSA-N 429.881 4.527 0 40 IJAB O=C(CSc1ncnc2ccsc12)N1N=C(c2ccco2)C[C@H]1c1cccs1 26960467 UZERXLQJEHBWQI-AWEZNQCLSA-N 426.548 4.816 0 40 IJAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)c2)n1 28230677 CNMRHLUSRMSUHP-UHFFFAOYSA-N 437.906 4.838 0 40 IJAB CCOC(=O)c1c(CSc2nnc(-c3ccccc3OC)n2C)nc2ccccc2c1C 30685608 COEZDUKUSPOWLK-UHFFFAOYSA-N 448.548 4.816 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C12CCCC2 32091318 HJJPUENVGLKZHP-FQEVSTJZSA-N 446.469 4.843 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)CSc1nc2ccccc2n1CCC(C)C 32950417 NFLWEIIDNAKYGB-UHFFFAOYSA-N 438.597 4.546 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(-c3noc(C4CCCCC4)n3)c2)cc1 33013459 BSCJLJZQMGDLGV-UHFFFAOYSA-N 443.525 4.602 0 40 IJAB CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2ccc3c(c2)CCC3)o1 33523063 RVHJHEIKAJYVPR-UHFFFAOYSA-N 426.586 4.626 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)NS(=O)(=O)c1cc(Cl)ccc1Cl 33624696 ZQIUIWDSMBNLCD-ZDUSSCGKSA-N 429.369 4.731 0 40 IJAB CCCCn1c(=O)c2sccc2n2c(SCc3ccc(Br)cc3)nnc12 35529106 YFCRDXQGEUOBEM-UHFFFAOYSA-N 449.399 4.961 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N1CCC[C@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1 35596981 UPTYYRMBMULDKM-AWEZNQCLSA-N 426.860 4.530 0 40 IJAB COc1ccc(-c2nn3c(c2C)N=C(O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)cc1 35684882 INDPQDWZAOOOHN-KRWDZBQOSA-N 428.851 4.831 0 40 IJAB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)N[C@@H](Cn3cccn3)C(C)(C)C)c12 36616514 MIPUEYIPCAKGCR-QFIPXVFZSA-N 442.567 4.648 0 40 IJAB COc1ccc(/C=C/c2ccnc3nc(N4c5ccccc5C[C@@H]4C)[nH]c(=O)c23)c(OC)c1 40388447 QRKSTKBOADFMGP-FDMDGMSGSA-N 440.503 4.588 0 40 IJAB Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)c(C(=O)N3CCSCC3)cnc2n1 49004887 LSZSKEIRWBGCQP-UHFFFAOYSA-N 432.471 4.890 0 40 IJAB COc1cccc(C(=O)N2CCC(Oc3nc4c(C)ccc(C)c4s3)CC2)c1OC 49442398 FIULBZMQRRGWCO-UHFFFAOYSA-N 426.538 4.614 0 40 IJAB O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1cccc2ccccc12 59488049 FXAIANPYMHCKLF-UHFFFAOYSA-N 428.469 4.620 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)C[C@H](C)n4ccnc4)C3)noc2n1 72390246 YMXFLSNPSVPFOJ-GJZGRUSLSA-N 449.477 4.919 0 40 IJAB Cc1ccc(C(=O)N2Cc3ccccc3O[C@]3(CCCN(Cc4ccccc4)CC3)C2)cn1 72394487 MJQRYCCGJGNURH-NDEPHWFRSA-N 441.575 4.850 0 40 IJAB Cc1nc(-c2ccco2)sc1CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 90593515 LTTUWQBKUKNOQQ-UHFFFAOYSA-N 436.864 4.862 0 40 IJAB Cc1c(Br)ccc(Nc2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)c1C 95471083 QEAIIHAFYYGOHY-UHFFFAOYSA-N 439.309 4.551 0 40 IJAB COc1cc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccccc3)no2)cc1Cl 98211278 HQXYCIZVKPHKJT-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB C[C@@H](c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1-c1ccccc1)N1CCCCC1 104251405 KDLVVMZJYHYMDN-SVFBPWRDSA-N 441.645 4.601 0 40 IJAB C[C@H](CCC(=O)[C@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 118931852 YTJNQAHVNWYWIX-YMNMZPJTSA-N 446.628 4.891 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 222534355 AWFKGTKVKKVLLA-GBXCKJPGSA-N 440.584 4.576 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 223116691 NMSTWRQHKNRGFF-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccco1 223132657 HFIBWYZKPRNJJQ-QHCPKHFHSA-N 438.955 4.845 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223194448 GECWIWKXTKDMDU-SFHVURJKSA-N 427.759 4.743 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1NC(=O)C(C)C 223255315 KGOMJLZMIMWQJO-HNNXBMFYSA-N 432.611 4.531 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223455490 ZCVMWQHGBPCXQZ-NZQKXSOJSA-N 430.614 4.651 0 40 IJAB Cc1cc(C(=O)N(C)Cc2cccc(F)c2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224091176 WIXXZPBTAYTVFZ-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cc1 224176296 AUJLPBKQKPYLHR-UHFFFAOYSA-N 442.512 4.690 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224274784 YZDODGSBYXJTFN-UHFFFAOYSA-N 442.968 4.827 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224735100 LVMQGPOVQMKUSL-OAHLLOKOSA-N 437.433 4.872 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)CCc2ccccc2)cc1 224814406 CRVNUKYSZZESCO-CNGOPUHISA-N 434.561 4.665 0 40 IJAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)c1 224827784 NUDZWTBEKPDIMC-RTBURBONSA-N 431.970 4.991 0 40 IJAB O=C(NCCSCc1ccccc1F)C1CCN(Cc2ccc(Cl)cc2F)CC1 225581907 HWAAQYUUTBVEPU-UHFFFAOYSA-N 438.971 4.880 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225717221 WZXJQVWPCUICAD-QGZVFWFLSA-N 446.594 4.533 0 40 IJAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257244840 INAPSAWHAUROSY-GOSISDBHSA-N 430.483 4.814 0 40 IJAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4ccnc(-c5cncnc5)c4)C3)n2)c1 257267669 MIHFDLNXHPXQAI-HSZRJFAPSA-N 449.558 4.853 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408542998 BSWWSMYRFCHGAG-JOCHJYFZSA-N 442.924 4.968 0 40 IJAB CCOc1cc(CO)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408550103 BNKWOLQVIGZNHB-UHFFFAOYSA-N 449.128 4.664 0 40 IJAB COc1ccc(NC(=O)COc2ccc(CNc3cccc(Cl)c3)cc2OC)cc1 408557609 PKQKRUJOZBAFQW-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408682565 ZEVOBIMXFCPYBO-NRFANRHFSA-N 444.940 4.937 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 408695653 SONALWHBYRLPJL-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cccc(C)c2C)cc1 409027507 DCZAXEKILALEPB-UHFFFAOYSA-N 428.598 4.646 0 40 IJAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 409213334 UPUXPDMTYUJELM-PXNMLYILSA-N 437.304 4.677 0 40 IJAB O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NC[C@@H]1CCCN2CCCC[C@H]12 2049252098 QJSYAMRNKOSNBG-SIKLNZKXSA-N 446.547 4.752 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Br)c2)sc(C)c1C 954553 YVLMJIKLDWTXBK-NSHDSACASA-N 426.332 4.710 0 40 IJAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1376687 DQHDRFLHLBRNTI-QHCPKHFHSA-N 449.507 4.509 0 40 IJAB CN(C)C=C(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 1400402 GBDWPXSCZZJVOM-UHFFFAOYSA-N 445.363 4.747 0 40 IJAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 1507972 MLRZRANPLNDWRN-UHFFFAOYSA-N 448.588 4.704 0 40 IJAB COc1ccc(CCNC(=O)c2cc3c(C)nn(-c4ccccc4C)c3s2)cc1OC 2234594 CCBTVNCZPQJZFH-UHFFFAOYSA-N 435.549 4.694 0 40 IJAB CCCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 2263675 KDYGFVYJNDZNNA-LAUBAEHRSA-N 429.586 4.885 0 40 IJAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3Cl)s2)cc1 2656684 FOLLSKFZXNLRTR-UHFFFAOYSA-N 437.905 4.662 0 40 IJAB CCOc1cc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc(OCC)c1OCC 3181149 JXMSIDPGTLUYCH-IFMALSPDSA-N 438.568 4.639 0 40 IJAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1nc2ccccc2s1 3220243 VDAKKFHSMOSWNT-UHFFFAOYSA-N 429.457 4.900 0 40 IJAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc(=O)c2ccccc2o1 3288610 SGJROZYYZNVHDE-UHFFFAOYSA-N 429.453 4.779 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NCc1ccc2c(c1)OCO2 3503715 OPLCLQJMYPMMPK-UHFFFAOYSA-N 447.491 4.573 0 40 IJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@H](Sc4ncnc5[nH]cnc45)C(=O)[C@@]3(C)CC[C@@H]21 4878469 GXCOZLNNWCHOBW-XTHUUODCSA-N 434.565 4.558 0 40 IJAB CSc1nnc(CCCNC(=O)COc2cc(C)ccc2C(C)C)n1C1CCCC1 7924198 HPUGXGMBBRUPEF-UHFFFAOYSA-N 430.618 4.675 0 40 IJAB O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Br)cc1 8434841 GVFZLMWJZPRSFX-INIZCTEOSA-N 447.638 4.712 0 40 IJAB CCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1 8444741 DHCVUADXJFZIIQ-TVNWEXPRSA-N 435.564 4.529 0 40 IJAB O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)N1CCOCC1 8773030 XSEQOGQIYHGHNU-UHFFFAOYSA-N 436.726 4.972 0 40 IJAB Cc1ccc(NC(=O)CCOc2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl 8774530 VZSHRQFJGUVAAB-UHFFFAOYSA-N 444.940 4.857 0 40 IJAB CCCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810591 MUOAVNFCIKLZQY-UHFFFAOYSA-N 433.332 4.853 0 40 IJAB C[C@@H]1CCCC[C@H]1n1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1cccnc1 8886953 PZXRPPOSGXMORG-YLJYHZDGSA-N 448.596 4.917 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Br)cc3)cc21 8959691 JWFJKTJUUQFCNM-UHFFFAOYSA-N 431.330 4.863 0 40 IJAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1 9376431 KKVNXWXZJWBLDY-UHFFFAOYSA-N 429.501 4.718 0 40 IJAB CC(C)(C)c1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1 9408911 XNARGZFWVCNTQI-HOYKHHGWSA-N 431.536 4.804 0 40 IJAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN(c2ccncc2)CC1 9411899 YHYUMEUHHKAEDN-UHFFFAOYSA-N 446.501 4.790 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccco3)Sc3ccccc32)c(OC)c1 9414601 UYQUDTASAMZUIV-OAQYLSRUSA-N 438.505 4.506 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc(OCC)c1OCC 9471871 QZOKPQNQAHOOKF-UHFFFAOYSA-N 437.905 4.900 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N[C@H]1CCCc2ccccc21 9491423 AUWUSYMJBWNNKW-NRFANRHFSA-N 444.560 4.872 0 40 IJAB COc1ccc(C(=O)CSc2nnc(C)n2-c2cccc(C)c2)cc1Br 9572948 XGACNACUNBGDDD-UHFFFAOYSA-N 432.343 4.630 0 40 IJAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3F)n2CC(C)C)sc1C 9583237 JTYCBEDZAXTFIA-CQSZACIVSA-N 433.578 4.933 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc(C)cc1 9659498 AQFPIAOEPFOVPB-UHFFFAOYSA-N 444.503 4.670 0 40 IJAB CC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 9665112 UZOWIFOZTVOWKT-UHFFFAOYSA-N 442.924 4.620 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CC[C@@H]2CCCC[C@@H]2C1 9950133 IMYXJEUWBVWJEO-RBBKRZOGSA-N 447.608 4.519 0 40 IJAB CCOc1ccccc1C(=O)N[C@@H](C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)C(C)C 11072698 QEVZPFCEOURSNS-RUZDIDTESA-N 445.563 4.637 0 40 IJAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(OC)c1 11078343 ZGNSBFJCWMDNCZ-UHFFFAOYSA-N 442.471 4.715 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)s2)sc2c1CC[C@H](C)C2 12274389 XPGBFEFSJQSKEP-LBPRGKRZSA-N 427.547 4.877 0 40 IJAB Cc1ccccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3cccc(Cl)c3)no2)c1=O 12415508 NFFUGXPSLUVRLW-UHFFFAOYSA-N 448.910 4.783 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)n2)o1 12598828 YIKRWIVRHGTCLC-UHFFFAOYSA-N 445.500 4.880 0 40 IJAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl 12651299 OSPIDPFZYXYNBW-QFBILLFUSA-N 434.392 4.624 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(NCc3ccco3)s2)cc1 13001944 GOUGJMPDDUALJL-ZDUSSCGKSA-N 430.555 4.845 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)c1 13512125 GQOCXENBJRYUSU-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB Cc1ccc(C(=O)c2cc3c(cc2NC(=O)COc2ccc(Cl)cc2)OCCO3)cc1 13945483 SCACBEHXMDIRML-UHFFFAOYSA-N 437.879 4.668 0 40 IJAB CSc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 15472521 ANMHTYBZXCQYEF-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cc(Cl)c3c(c2)OCO3)C1 19081825 OCZGADVLIXWQPP-UTKZUKDTSA-N 443.975 4.579 0 40 IJAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccccc1Cl 19630759 OPRQFOWTPALYCO-UHFFFAOYSA-N 439.903 4.648 0 40 IJAB COc1ccc(/C=C/C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 19721984 SFUYRPPDWAFBKA-JQIJEIRASA-N 442.559 4.651 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1C 20152581 BZKVWWINEDYKBW-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB CC(C)C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccc1 20486980 RIGZJBYQTMXWSA-OAQYLSRUSA-N 434.989 4.642 0 40 IJAB CC(C)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)cc1 22379874 SWYOIPDRAYYUBI-UHFFFAOYSA-N 432.542 4.845 0 40 IJAB O=S(=O)(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc2ccccc2c1 22767454 INCCVTZMVVMTHN-VWLOTQADSA-N 448.613 4.979 0 40 IJAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Oc2ccccc2)cc1OCC 23533064 WRCQFLAHLAMYJO-UHFFFAOYSA-N 448.519 4.987 0 40 IJAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1 23984244 OBVKUJAJHVOEGF-CYBMUJFWSA-N 428.451 4.563 0 40 IJAB O=C1CN(C(=O)c2ccc(Br)o2)[C@@H](c2ccccc2)c2ccc(Cl)cc2N1 28047982 UMKMIFXKOMPSOG-IBGZPJMESA-N 445.700 4.879 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)OCc1csc(Nc2ccccc2)n1 32747421 VIECMLXFRDHVBS-UHFFFAOYSA-N 429.885 4.582 0 40 IJAB Cc1c(NC(=O)Cc2cccc3cccnc23)cccc1C(=O)N1CCc2sccc2C1 32909954 AWLVNTAAOPGUAA-UHFFFAOYSA-N 441.556 4.984 0 40 IJAB COc1ccc(Cn2cnc3c4ccccc4n(Cc4cc(F)cc(F)c4)c3c2=O)cc1 35372027 IZMGXNBVZYMNOW-UHFFFAOYSA-N 431.442 4.735 0 40 IJAB Cn1c(NC(=O)c2cc(C3CC3)nc3c2cnn3-c2ccccc2F)nc2ccccc21 36617012 KCMPHLIAQDEXMS-UHFFFAOYSA-N 426.455 4.576 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39754984 QPASJVXSTMPLGP-UHFFFAOYSA-N 427.976 4.719 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(COc2ccccc2Cl)o1 40161873 HACBFCFDVHZRMJ-UHFFFAOYSA-N 444.365 4.768 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1 44884237 JLWVXIJMSMCHGA-KDOFPFPSSA-N 443.396 4.724 0 40 IJAB O=C(NCc1cccc(OCc2ccccn2)c1)[C@@H](OCC(F)(F)F)c1ccccc1 48332057 IBQRPAWWVZQUPG-NRFANRHFSA-N 430.426 4.597 0 40 IJAB Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)c1 57487460 LHCGRBKBOUSWFV-UHFFFAOYSA-N 435.574 4.819 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(C)Cc1nc(=O)c2ccccc2[nH]1 58173673 RSQYMIUMQUXKCG-KRWDZBQOSA-N 444.560 4.533 0 40 IJAB Cc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)c1 67292204 GEVDZOIUBGMAJP-UEAMBXKFSA-N 441.325 4.645 0 40 IJAB O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 72330547 WIKNMOMOZXXNER-HOFKKMOUSA-N 431.555 4.923 0 40 IJAB Cc1nc(Cn2c(C)nc3ccccc3c2=O)cc(N[C@@H](C)c2ccc(OC(C)C)cc2)n1 72373257 BNDNCXBPYYBJHF-KRWDZBQOSA-N 443.551 4.812 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@H](c4cc(Nc5ccccn5)cc(C)n4)C3)c2c1 72375075 TWWZAOKLXIHXJC-SFHVURJKSA-N 426.524 4.733 0 40 IJAB Cc1sc2c([C@@H]3CCCN(C(=O)c4cc[nH]n4)C3)nc(Nc3ccccc3F)n2c1C 72390987 LAMLQFUVDBDIHC-OAHLLOKOSA-N 438.532 4.638 0 40 IJAB CC1(C)CC2=NC(Nc3nc4ccccc4s3)=N[C@@]3(C(=O)Nc4ccccc43)C2=C(O)C1 102577519 QMOJULIFHVKKOB-XMMPIXPASA-N 443.532 4.999 0 40 IJAB CC[C@H](NC(=O)COc1cc(C)c(Br)c(C)c1)c1ccc(OC)c(OC)c1 218845028 GJULOFPZJYQFQB-KRWDZBQOSA-N 436.346 4.729 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC(C)(C)Cc3ccccc3)c2C)cc1 222779734 ILSLBVAJTMXYKK-UHFFFAOYSA-N 436.577 4.855 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223268747 HINSXCMGRZXQCJ-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc(C)ccc2C)cc1OC 223311139 RPZWYZXAIXLHJK-UHFFFAOYSA-N 432.520 4.545 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2cccs2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224102281 OSQCYZNNEQMLOE-UHFFFAOYSA-N 434.970 4.783 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C)cn1 224557913 RYOOBTGSXARBIE-ZEQRLZLVSA-N 441.560 4.761 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 225043291 BWGJROGZLUQMON-RTBURBONSA-N 430.589 4.699 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225630329 RYWMDNRYBXRGOL-INIZCTEOSA-N 437.367 4.623 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 225637292 IOQBDBMMYVECEP-XMMPIXPASA-N 434.967 4.577 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)c1 225651441 HGHVDWFUXHJECG-DNQXCXABSA-N 447.608 4.774 0 40 IJAB Cc1cccc(N2CCN(C(=O)CCc3nc(-c4cccc5ccccc45)no3)CC2)c1C 225830242 QHBBLIBALGDGPJ-UHFFFAOYSA-N 440.547 4.788 0 40 IJAB Cc1cc(Nc2ccccn2)cc(C2CCN(C(=O)CCN(C)c3ccccc3F)CC2)n1 257303587 SHVZGAKJBOUZNF-UHFFFAOYSA-N 447.558 4.900 0 40 IJAB Cn1nc([C@@H]2CN(C(=O)CCC3CCCC3)CCO2)cc1CCOc1cccc(Cl)c1 257328260 XEWHGQHCARLVEN-QHCPKHFHSA-N 445.991 4.565 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 260793540 KWIYPEKMASWLGT-KGLIPLIRSA-N 443.396 4.588 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C2=O)cc1 409018334 LCWJVKZYSFVOEZ-UDWIEESQSA-N 449.894 4.748 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C)c(C)c3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409362257 UNRDDSJWSHTXGR-CDMIOBSGSA-N 440.506 4.984 0 40 IJAB Cc1cc(Oc2ccc(C(=O)N3CCc4sccc4C3)cc2)nc(-c2cccnc2)n1 518758651 IHSQKUVRJOEUAV-UHFFFAOYSA-N 428.517 4.899 0 40 IJAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCO[C@@H](c4cccc(F)c4)C3)c12 589529966 FOSNRSCFSTZKSU-OAQYLSRUSA-N 435.430 4.690 0 40 IJAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)C1 643570585 KFNLNUOPJCUCIB-UHFFFAOYSA-N 442.550 4.924 0 40 IJAB CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2nc(O)c3ccccc3c2=O)n1 632509 YDAGVSLLYNNWFU-UHFFFAOYSA-N 434.521 4.827 0 40 IJAB Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCC(=O)Nc2cccc(C(F)(F)F)c2)n1 1625291 HMHZRYPJQYLWNP-UHFFFAOYSA-N 435.837 4.552 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2410494 QWYIXEWCZBQMBM-SFHVURJKSA-N 438.892 4.970 0 40 IJAB CCOC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1ccc(C)cc1)C(F)(F)F 3103357 YTCCUXNLLFHUDP-GOSISDBHSA-N 449.256 4.965 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1 3189754 VZZWBMBAXOFQMQ-NRFANRHFSA-N 433.943 4.853 0 40 IJAB O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ccc(Oc2ccccc2)cc1 3272213 RKAJGARHTJQLLI-UHFFFAOYSA-N 440.293 4.966 0 40 IJAB O=C(CCSc1ccc(Cl)cc1)OCc1cc(=O)n2c(n1)sc1ccccc12 3451433 FMPKMYPXZDBRCD-UHFFFAOYSA-N 430.938 4.788 0 40 IJAB CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c(O)cc12 6041173 CRHJORBLGKSOEK-UHFFFAOYSA-N 443.341 4.871 0 40 IJAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2ccccc2N2CCOCC2)cc1 8133155 HKKRXFZASFYDGD-AREMUKBSSA-N 429.564 4.643 0 40 IJAB COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 8617349 BAHDEIDCOGEAPT-UHFFFAOYSA-N 431.492 4.981 0 40 IJAB Cc1ccc(NC(=O)Nc2nc(C)c(C(=O)NCCc3c[nH]c4ccccc34)s2)cc1 8771655 QZESIJPIZSOLSW-UHFFFAOYSA-N 433.537 4.858 0 40 IJAB COC(=O)C1=NN(c2ccccc2)[C@@]2(C=CC(c3ccccc3)=NN2c2ccccc2)S1 9075695 VCGBRSLSRLFBJT-VWLOTQADSA-N 440.528 4.861 0 40 IJAB CCn1cc(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c(=O)c2ccc(C)nc21 9128406 QOVXKPFNHHKWIP-UHFFFAOYSA-N 429.505 4.582 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)ccc2ccccc12 9306061 LWXOGXXCGWYJQW-SFHVURJKSA-N 446.576 4.825 0 40 IJAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc2c(c1)OCCCO2 9337619 FRXMVHLAPVNRFH-JOCHJYFZSA-N 426.563 4.557 0 40 IJAB Cc1ccsc1CN(C(=O)c1oc2c(C)c(C)ccc2c1C)[C@@H]1CCS(=O)(=O)C1 9431316 HVFZHGSAZSNGLL-QGZVFWFLSA-N 431.579 4.557 0 40 IJAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccncc3)n1C)oc1ccccc12 9459073 HDJPBGQBWPLMRK-UHFFFAOYSA-N 445.504 4.516 0 40 IJAB CCOC(=O)CCC(=O)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12 9518383 PNFJSQBLBJBMQD-UHFFFAOYSA-N 432.835 4.759 0 40 IJAB C[C@H](c1nnc(SCc2cn3ccccc3n2)n1-c1ccc(F)cc1)N1CCCCC1 9729743 AKFYUWIGYNQLBG-QGZVFWFLSA-N 436.560 4.893 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(s1)CCc1ccccc1-2 9915431 MYFBPLWYDZPKTA-UHFFFAOYSA-N 446.981 4.755 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(OC)cc1 10233172 BTLMYOYIGQTYAP-DEOSSOPVSA-N 448.563 4.696 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(OC)cc1 11238033 RNUKOBBAODFXSH-NRFANRHFSA-N 442.512 4.516 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CCCn1nc(-c2ccc(Cl)cc2)ccc1=O 12440899 KSSYNFKNSMHXGC-UHFFFAOYSA-N 432.307 4.645 0 40 IJAB CSc1nncn1-c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 12525848 CKHPAMOJCAWWPM-UHFFFAOYSA-N 428.583 4.838 0 40 IJAB COCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1 12856420 AKXYONLOWZQPDO-UHFFFAOYSA-N 444.560 4.989 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1cccc(C)c1 12868400 GWUOGZUBWXZJSJ-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cccnc2Sc2ccccc2)cc1 13097442 AWSVEVRYVPSSAT-UHFFFAOYSA-N 449.576 4.984 0 40 IJAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)NCc1ccc(Cl)cc1 13098423 UQSFNRRIEQAMPP-ALOPSCKCSA-N 440.030 4.502 0 40 IJAB CCCCCCOc1ccc(/C=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OC 13511754 ISSYLMCLXGNXEY-JWGURIENSA-N 449.576 4.642 0 40 IJAB Cc1cc2c(cc1Br)C(=O)[C@@](CN1CCCC1)(Sc1ccccc1)CO2 15229081 ONFHZDXFGAFYSX-NRFANRHFSA-N 432.383 4.960 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(OC(=O)c3ccc4c(c3)NC(=O)CCS4)cc2)c1 15598669 ZTXSCRBOXVHAQV-UHFFFAOYSA-N 432.501 4.901 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 15859640 MWMPMSRJMZGJQX-KRWDZBQOSA-N 446.370 4.733 0 40 IJAB CCCCc1ccc(-c2csc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(N)=O)cc1 17096026 DPJSTFPWGNASRH-DLBZAZTESA-N 428.554 4.686 0 40 IJAB O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3ccccc3Cl)cc21 17177992 XKBFIFRYQJLJIB-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB Cc1ccc(OCc2nc(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)cc1 17640314 LLQFBMGHMHSNFA-UHFFFAOYSA-N 441.984 4.955 0 40 IJAB CC(C)(C)C(=O)N[C@@H](C[C@@H]1CCCCN1Cc1ccc2c(c1)OCCO2)c1ccccn1 19081727 WKRLUOBMVGYSDK-UNMCSNQZSA-N 437.584 4.501 0 40 IJAB O=C(N[C@@H](c1ccccn1)C1CCN(Cc2cccc(F)c2F)CC1)c1cccc(F)c1 19400876 IBVKGKUMNRPGMI-XMMPIXPASA-N 439.481 4.882 0 40 IJAB COc1cc(CN2CCC[C@H]2c2nnc(-c3nccc4ccccc34)o2)cc(OC)c1OC 19549771 RLMCLQBISAQCRR-IBGZPJMESA-N 446.507 4.648 0 40 IJAB Cc1nn(-c2ccccn2)c2nc(C3CCN(C(=O)c4nccc5ccccc45)CC3)ccc12 19744715 ABRFDHVLAQKIPJ-UHFFFAOYSA-N 448.530 4.692 0 40 IJAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1N1CCN(c2cccc(C)c2)[C@@H](C)C1 20191255 LYMYBYWUSHLSJM-IBGZPJMESA-N 426.568 4.686 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 22586746 SRRJQXXNYAJCSB-VWLOTQADSA-N 448.513 4.917 0 40 IJAB Cc1ccc(Nc2nc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cs2)cc1 22799957 HBYRHBVZHCYBHX-UHFFFAOYSA-N 449.624 4.568 0 40 IJAB CCN(C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1nc2ccccc2s1 23042181 TYKLJWRUDSAZPL-UHFFFAOYSA-N 434.487 4.980 0 40 IJAB CCCOc1ccccc1OC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 25914414 WAXHRNAXDFMSGH-UHFFFAOYSA-N 446.341 4.696 0 40 IJAB CCOc1ccc(/C=C/C(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1OC 30910347 HROCVYNLWSPJSD-FMAYLGMYSA-N 425.554 4.594 0 40 IJAB O=C(NC1CCN(C(=O)c2ccccc2)CC1)[C@H](Sc1ccccc1)c1ccccc1 32845668 GRQOQWJWRBVQAU-XMMPIXPASA-N 430.573 4.941 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncnc(N4CCSCC4)c32)cc1 33291582 JNQXFJNKZYKBRP-UHFFFAOYSA-N 443.576 4.599 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)cc1 40140048 ABMKXZYBTFGBJG-UHFFFAOYSA-N 429.270 4.832 0 40 IJAB O=C(Nc1cnc(-c2cccc(F)c2)nc1)c1cn(-c2ccccc2)nc1-c1cccnc1 40156842 QJUBYXOPMWPXCI-UHFFFAOYSA-N 436.450 4.783 0 40 IJAB CC[C@@H](C)c1ccc([C@H](NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2cccs2)cc1 53517384 MFRRTMMMZDOFQG-CMJOXMDJSA-N 434.565 4.749 0 40 IJAB C[C@H]1CN(C(=O)c2ccc(CNc3ncc(C(F)(F)F)cc3Cl)cc2)C[C@@H](C)O1 60082396 LRXBZONDQQLDIV-BETUJISGSA-N 427.854 4.615 0 40 IJAB Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc(C)c1Cl 102077942 WBHQJCHHXFAAQF-VXAPCQRLSA-N 447.918 4.734 0 40 IJAB CCC1=CO[C@@](CC)([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)CC1 102728040 SCQXXMAARAHUFR-NZCWTCFWSA-N 432.520 4.618 0 40 IJAB O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O)Nc1ccccc1 214156583 FABWCJSCVKNDTO-PXLXIMEGSA-N 444.512 4.941 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)CC(C)(C)O2 219689335 PLLSEMYQILCASK-ACJLOTCBSA-N 434.330 4.644 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 220673027 VUHPLLWUSICSQQ-NRFANRHFSA-N 432.586 4.700 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222848090 OKWGEZUWUZHPBB-SFHVURJKSA-N 430.976 4.668 0 40 IJAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222922301 AQWTVUCUVMBMCT-HXUWFJFHSA-N 448.538 4.501 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 223028722 XEUPFWVCCCLEHM-ZWKOTPCHSA-N 433.017 4.905 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCSc3ccc(C)cc3)c2)cc1 223954418 NVVQEVNVSZDKCE-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB Cc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224034123 DSGMNLVKLBOATI-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224096419 SFKNHXVRYGCMCL-FQEVSTJZSA-N 436.980 4.656 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc(Cl)cc1 224159753 HLWRQNBYZGZCFB-UHFFFAOYSA-N 425.868 4.951 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 224552078 GQIOISPZTDPOMH-QHCPKHFHSA-N 426.626 4.808 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1C 224660757 BPAUOJBGUBNHAP-IBGZPJMESA-N 442.987 4.812 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224996388 LXJBVVGYOUVPGB-RTBURBONSA-N 430.976 4.831 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2n1Cc1ccccc1Cl 225799304 ORKKRWGHJJDDCS-UHFFFAOYSA-N 448.928 4.705 0 40 IJAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225876388 UXUOHAPYLSQUEN-QGZVFWFLSA-N 432.486 4.700 0 40 IJAB Cc1cccc(C)c1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225986973 CBHFWIISAFWIID-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2)C1)N1CCCCC1 257238386 HKTIRLUEWCVXCO-AREMUKBSSA-N 438.543 4.530 0 40 IJAB CC(C)CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Cn5cccn5)cc4)OCC[C@@]31C2 257241674 HZBGHSUYNYHESV-USNSARJJSA-N 435.612 4.976 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc4ccc(F)cc4[nH]3)C2)o1 257330637 XPGIDDAEUXXFOH-GOSISDBHSA-N 433.483 4.914 0 40 IJAB CCN1CCN(C(=S)c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)CC1 408578152 WELXVYGAQFMFRG-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)CC1=O 408651993 CTRFFJQPFNCTBT-LJQANCHMSA-N 429.516 4.980 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 408666106 NVOSBSFNVMLCLS-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc4c(c3)OCO4)c(Cl)c2)C1=O 408816235 JEFSXOKITJYZPQ-APSNUPSMSA-N 438.288 4.967 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1 409125096 JAZSFMMEWYVZES-UHFFFAOYSA-N 434.399 4.613 0 40 IJAB CCOc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409198139 YADOMUGMBOVMMC-UDWIEESQSA-N 449.409 4.927 0 40 IJAB Cc1nn(-c2ccc(Br)cc2)c(C)c1CNC[C@@H]1OCCc2ccccc21 603516671 YDYRLTFZFQLYKC-QFIPXVFZSA-N 426.358 4.655 0 40 IJAB CCN1CCCCCCN(C(=O)C2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583243 LYFXQEOJJBXPTE-DEOSSOPVSA-N 448.607 4.951 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCCCC3)n2)cc1 920444 VTUWBFRJWJBTRN-UHFFFAOYSA-N 425.476 4.666 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1 976120 JZZHVPWZTNLFJB-QGZVFWFLSA-N 443.532 4.651 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccccc3OC)cc2c1 1327137 GXDPPAPMQTVMDL-UHFFFAOYSA-N 431.492 4.926 0 40 IJAB C[C@H](NC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12)c1ccccc1 2290867 PSKPEORVNSABCU-SFHVURJKSA-N 435.531 4.900 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(Cl)c1 2328707 XJXVKNBYPIOYKO-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB Cc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)ccc12 2662556 TTWDXLVEJXCWRK-QHCPKHFHSA-N 435.520 4.759 0 40 IJAB Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2693015 QYQZJQYCHNPQHM-UHFFFAOYSA-N 427.397 4.936 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2cccc(F)c2)sc2c1CC[C@@H](C)C2 3380360 OYFUGLAAPPJEMK-CABCVRRESA-N 432.561 4.648 0 40 IJAB N=C1NC(=O)/C(=C\c2cn(CCOc3ccc(Br)cc3)c3ccccc23)S1 6457496 SYPPGGZEPARMIC-WOJGMQOQSA-N 442.338 4.621 0 40 IJAB CCN(Cc1ccc(OC)c(F)c1)C(=O)COc1ccccc1C(=O)Nc1ccccc1 8718395 LOZRBOVVCWGSDZ-UHFFFAOYSA-N 436.483 4.514 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1 8748514 QTYFHAFKLQMAGX-QHCPKHFHSA-N 430.504 4.520 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 9034082 ZMFJDMUPUVQCHU-INIZCTEOSA-N 435.904 4.704 0 40 IJAB biogenic COC(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1 9100470 WQBCNLKXUOEHNO-UHFFFAOYSA-N 441.487 4.549 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1oc2ccc(F)cc2c1C 9252870 DNXWJKBNGKPLEZ-UHFFFAOYSA-N 436.439 4.763 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4cccc(Cl)c4)n3C)oc12 9260630 LKVSGSGYQNKDDM-UHFFFAOYSA-N 428.901 4.621 0 40 IJAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(Oc3ccccc3)c2)c1 9284529 RCYQXTASAQHFEW-UHFFFAOYSA-N 430.913 4.635 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)S2 9294978 OXUAGARAZZCIIP-UXHICEINSA-N 441.988 4.899 0 40 IJAB CCN(CC)CCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(C)c(C)ccc2s1 9521086 OCQGLVNVNOUUIY-UHFFFAOYSA-N 439.581 4.559 0 40 IJAB Cc1ccc(O)c(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)n2CC(C)C)c1 9583038 PPDDEVJGROUCJP-UHFFFAOYSA-N 444.988 4.923 0 40 IJAB CCOc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 9592975 YCZYNHHJSSXHMW-QHCPKHFHSA-N 445.446 4.782 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 9712673 XPRAOQKNSLDHHW-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB CCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=O)c1ccc(OC)cc1 9860897 QRQUFWGAXLLPTL-LJQANCHMSA-N 439.489 4.698 0 40 IJAB O=C(CSc1nnc[nH]1)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 9882583 NHCYYVODIGWJAI-UHFFFAOYSA-N 441.969 4.907 0 40 IJAB Cc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1 9969338 SXIDKNBKLLCTEB-UHFFFAOYSA-N 443.572 4.703 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1)S(C)(=O)=O 10434084 UKJYIJCUCLTNKL-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CCOC(=O)c1cc(NC(=O)c2ccccc2Cl)c(=O)n2c1oc1ccc(Cl)cc12 12410675 BXDIWGFYGLLSFW-UHFFFAOYSA-N 445.258 4.782 0 40 IJAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 12530582 KWDAERWWUYQFAK-UHFFFAOYSA-N 428.532 4.779 0 40 IJAB O=C(CSc1nncn1-c1cccc(Cl)c1)N(Cc1ccccc1)Cc1ccco1 12534445 ZZHSJLPJUNIMDO-UHFFFAOYSA-N 438.940 4.835 0 40 IJAB CC1(C)Cc2cccc(OCC(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)c2O1 12645540 IYXBLWXDBPGKBQ-QFIPXVFZSA-N 441.531 4.755 0 40 IJAB CCOc1cc(/C=C/C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc(Cl)c1OC 12757703 FVRQQGZTIAUODD-DXRVJIQQSA-N 442.943 4.638 0 40 IJAB C[C@@H](Nc1ccc(N2CCOCC2)cc1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12790139 UMDTYZLJAOKVRN-CQSZACIVSA-N 438.578 4.723 0 40 IJAB CC(=O)c1ccc(OCC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 12821677 BOWDTGNEXZPPBZ-UHFFFAOYSA-N 428.282 4.607 0 40 IJAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1c1nc2ccccc2s1 12856230 BKHYXOSJQUEIIP-HNNXBMFYSA-N 428.457 4.721 0 40 IJAB Cc1ccsc1[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1cccc(Cl)c1 12871007 RWMSSPSYLRUIDY-INIZCTEOSA-N 449.001 4.864 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1cccc(F)c1 12903379 YENPBAFPHKMUOQ-UHFFFAOYSA-N 447.491 4.836 0 40 IJAB c1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2CN2CCOCC2)cc1 13113465 RGLAZBZXSAPSBJ-UHFFFAOYSA-N 438.575 4.661 0 40 IJAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4ccc(F)cc4)nnc3c2c1C 13499998 QYHCTLFFKJHKCH-UHFFFAOYSA-N 429.546 4.949 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716359 XVUSMHVADXXKOT-SFHVURJKSA-N 428.476 4.506 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OC(C)C)cc1)N(c1nnc(C)s1)C3=O 13758634 JZDXUCNGAQURGN-HXUWFJFHSA-N 447.516 4.798 0 40 IJAB CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2)cc1 15906679 MPMYSPXDJKWWMM-UHFFFAOYSA-N 426.516 4.927 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o2)c(C)c1 15987119 XTDCNLZACUNHFV-QGZVFWFLSA-N 434.562 4.639 0 40 IJAB C[C@@H]1CN([C@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1 16689782 CVVMUTDTNNDNIO-PBFPGSCMSA-N 444.944 4.608 0 40 IJAB CCOc1cc(-c2cc(=O)n3c(n2)CCCCC3)ccc1OC(=O)c1ccc(Cl)cc1 16769259 JXJAYWDUSWFDQQ-UHFFFAOYSA-N 438.911 4.908 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 17095447 LUTQJJSDGCCRAK-NANBGGJNSA-N 427.522 4.586 0 40 IJAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 17201214 SKJPQDHEZXQDHJ-UHFFFAOYSA-N 426.881 4.561 0 40 IJAB Cc1cc(C[C@H]2COC[C@@H]2N(Cc2ccncc2)Cc2ccccc2C(F)(F)F)on1 19120697 UOGOYJOGMSPBMY-UGKGYDQZSA-N 431.458 4.657 0 40 IJAB COc1cccc(C(=O)N2CC[C@@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)c1 19580134 MSMZXRPCBCNSCU-SANMLTNESA-N 448.588 4.587 0 40 IJAB COc1ccc(-c2c(C)nn3c([C@@H]4CCN(Cc5ccccc5)C4)ccnc23)cc1OC 19582241 RBMWKVIZLQBMFN-OAQYLSRUSA-N 428.536 4.711 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cc(C3CCCCC3)no2)CCN(C(=O)CCC2CCCC2)C1 19739062 ZIIOTXMVRHTZLV-RUZDIDTESA-N 429.605 4.542 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1 20197052 VUDLIWXYZORNDQ-UHFFFAOYSA-N 431.901 4.686 0 40 IJAB COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cc5ccccc5o4)C2)C3)cc1 20503363 CTYOMZFNEROQLO-GHTZIAJQSA-N 426.516 4.889 0 40 IJAB biogenic,in-vitro Cc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12 21052692 GIANOYNBPDJEFF-LJQANCHMSA-N 440.956 4.635 0 40 IJAB CC(C)c1nnc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)n1Cc1ccco1 22133432 IZYHHFVXUWYIIG-KRWDZBQOSA-N 438.597 4.891 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc(C)cc1C 22374652 JYMLKCOZMVKPEF-QFIPXVFZSA-N 430.614 4.634 0 40 IJAB Cc1ccc(-c2cc(C(=O)NC3CCN(C(=O)c4ccoc4)CC3)c3ccccc3n2)cc1 22896999 MITKZCDLYYQFAK-UHFFFAOYSA-N 439.515 4.838 0 40 IJAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)C(=O)N1CCCC1 23484342 QPFDNRBSJOMKHE-GOEBONIOSA-N 432.659 4.798 0 40 IJAB Cc1nc(SCc2nnc(-c3ccc(Br)cc3)o2)n(C[C@H]2CCCO2)c1C 24513421 OMEDRCRMCBXMHE-MRXNPFEDSA-N 449.374 4.784 0 40 IJAB COc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Br)cc1 28402957 DXNGBZNGHRCRIB-UHFFFAOYSA-N 448.317 4.931 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2Cl)CC1)c1cccs1 30555521 QIVAAFUJZMVHRC-UHFFFAOYSA-N 425.941 4.616 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccncc2)c1 35311971 VBRSCFVRZGJRJO-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc(C(C)C)cc4)c3)n2)cc1 35527899 ZMRHZAFOEFKPGJ-UHFFFAOYSA-N 428.492 4.636 0 40 IJAB O=S(=O)(Nc1ccc(Oc2ncccn2)cc1)c1cc(C(F)(F)F)ccc1Cl 40152637 RBQJVBFMTMTZHH-UHFFFAOYSA-N 429.807 4.742 0 40 IJAB COc1ccc(Cl)cc1NC(=O)NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1 44006101 YVDOYPVZKPKHMV-UHFFFAOYSA-N 434.899 4.553 0 40 IJAB CCc1ccccc1NC(=O)COc1ccccc1-c1nc(-c2ccc(OC)cc2)no1 46012281 AVBPDNVMQMHXJD-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB CC(C)c1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2cccn3cnnc23)cc1 49404995 VOQBHNSTPFOULV-UHFFFAOYSA-N 440.956 4.902 0 40 IJAB O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc2nsnc2c1 57316078 RRSAXRNZDBZKTD-UHFFFAOYSA-N 449.492 4.765 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCCc1ccc(Cl)cc1 57486786 APHCEDDUXFQPAM-UHFFFAOYSA-N 441.318 4.871 0 40 IJAB C[C@H]1C[C@H](C)CN(CCCCNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)C1 57824400 MOQGNSOCPHZFED-PMACEKPBSA-N 443.611 4.548 0 40 IJAB CN1CCCc2cc(C(=O)N3CCC[C@@H]3c3ccc(Nc4ccc(F)cn4)cn3)ccc21 72353250 SYBLQANHKWMULW-HSZRJFAPSA-N 431.515 4.719 0 40 IJAB Cc1cccc(CNC(=O)C2(Cc3cccc([C@@H]4CCCN(C)C4)c3)CCOCC2)c1C 72372275 WJYAUZUKBWMVGR-AREMUKBSSA-N 434.624 4.768 0 40 IJAB COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H](c1ccc3c(c1)OCO3)CC(=O)O2 96114380 ANXKEKJQJQPNQX-INIZCTEOSA-N 442.423 4.638 0 40 IJAB biogenic COC(=O)C[C@H](c1cccc(O)c1)c1oc(CSc2ccc(C)cc2C)cc(=O)c1O 96115994 DFTLUFGTKKRCAJ-LJQANCHMSA-N 440.517 4.655 0 40 IJAB biogenic CSCC[C@H](NC(=O)CCc1cn(C(C)C)c2ccccc12)c1nnc2ccccn12 96118767 KXLCNPMBLSJQQE-FQEVSTJZSA-N 435.597 4.808 0 40 IJAB O=C(NCc1ccccc1Cl)C1CCN(c2cc(-n3ccc4ccccc43)ncn2)CC1 96124039 AJUAJZGUIINTKA-UHFFFAOYSA-N 445.954 4.607 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@]2(C[C@H](O)c3ccc(OCCc4ccccc4)cc3O2)C1 96319617 MPYDYYQIRLHPIQ-OFVILXPXSA-N 425.525 4.504 0 40 IJAB C[C@H]1C(=O)Nc2cc(C(=O)N[C@@H](CC(F)(F)F)c3ccc(Cl)cc3)ccc2N1C 97031967 CWYQBCAAWVCLKE-ZBEGNZNMSA-N 425.838 4.540 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(OC(C)C)cc3)cc2)cc1 105057705 DHEPEWHRDSWRCW-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3cc(-c4cccs4)nn3C)C2)n1 220811722 MEMCHTCOKZSKTN-KRWDZBQOSA-N 447.564 4.602 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222892098 BBKZCVKQUFQFLU-KRWDZBQOSA-N 448.966 4.807 0 40 IJAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1C 223970359 GWHBEZCRHFYIKN-GOTSBHOMSA-N 433.581 4.655 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 224322294 YSLUISCQXDXJMW-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB CSc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 224495588 HQUZJTUQMZIWCQ-UHFFFAOYSA-N 446.619 4.567 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1F 224889645 UMOKZRWHNFINLF-PKTZIBPZSA-N 429.524 4.892 0 40 IJAB O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 224926734 XDUKFBOHLNVRPQ-UHFFFAOYSA-N 442.401 4.900 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 225082830 PYMQNBGDOLXLQV-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1 225097078 GQOBKKMQLSJXEF-RUZDIDTESA-N 436.596 4.939 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225254377 QRGIEJMLJPDOML-HXUWFJFHSA-N 436.980 4.905 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225456626 PRRKSGYVGKXHNO-SJORKVTESA-N 435.395 4.910 0 40 IJAB CCOC(=O)c1ccc(NC(=S)N[C@H](CC)c2ccc(OC)c(OC)c2)cc1Cl 225720613 XJHYFZCAANPVML-QGZVFWFLSA-N 436.961 4.972 0 40 IJAB FC(F)(F)c1ccc(C(F)(F)F)c(Nc2ncnc3c2cnn3C2CCNCC2)c1 228935430 KSZJWZRYRXKMRZ-UHFFFAOYSA-N 430.356 4.532 0 40 IJAB O=C(c1nccc2ccccc12)N1CCO[C@@H](c2cccc(-c3c(F)cccc3F)n2)C1 257231979 GIWJOSVTVBEIJT-JOCHJYFZSA-N 431.442 4.789 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccccc1F 257265580 LZGLTRMDKCVYIZ-OAQYLSRUSA-N 432.543 4.793 0 40 IJAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OCC)cc2)C1=O 408600213 AIVFHRPOKGERNH-XSFVSMFZSA-N 440.521 4.549 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 408694827 IDCLDRHCEYGVKL-OAQYLSRUSA-N 442.512 4.731 0 40 IJAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c1 409373124 PZYBAEZXKGIXCO-MFOYZWKCSA-N 434.876 4.553 0 40 IJAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)COc1ccccc1C)CCOCCO2 643572229 BORMDEWFFAYFMV-UHFFFAOYSA-N 445.559 4.711 0 40 IJAB CN1Cc2ccccc2CC2(CCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)C1=O 1565550934 IBIDTGLYZBKOJS-UHFFFAOYSA-N 440.543 4.916 0 40 IJAB COc1ccc2cc(CN(Cc3cccs3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 884798 FNASYAGWBGYXFC-UHFFFAOYSA-N 441.622 4.808 0 40 IJAB CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc2c(c1)OCCO2 951946 JDCRDWLSCFUSDA-UHFFFAOYSA-N 429.270 4.689 0 40 IJAB Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3c(F)cc(F)cc3Br)nn12 1013663 HDECPVZMHHVOTE-UHFFFAOYSA-N 443.251 4.998 0 40 IJAB CCC(C)(C)n1nnnc1[C@@H](c1cccs1)N1CCN(c2cc(Cl)ccc2C)CC1 1328320 CLLQENHUBJQBPG-HXUWFJFHSA-N 445.036 4.753 0 40 IJAB COc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(Br)cc4)C3)n2)c1 1362415 SVXHKJWRSQPTBF-INIZCTEOSA-N 442.313 4.528 0 40 IJAB Cc1ccc(C(=O)N[C@@H](OC[C@H]2CCCN3CCCC[C@H]23)C(Cl)(Cl)Cl)cc1 2137240 ZOLFVJQELZIKQS-LMMKCTJWSA-N 433.807 4.702 0 40 IJAB CCOC(=O)[C@@](NC(=O)Nc1ccc(F)c(Cl)c1)(Oc1ccccc1)C(F)(F)F 2311905 FYVKPOGJZCBRBO-QGZVFWFLSA-N 434.773 4.501 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2)c1 2684589 WJBIOJYIPVRRJU-UHFFFAOYSA-N 428.561 4.960 0 40 IJAB COc1ccc(C(C)=O)cc1CN1C(=O)NC(c2ccc(C)cc2)(c2ccc(C)cc2)C1=O 3419566 WAEYFYMMOHROCR-UHFFFAOYSA-N 442.515 4.510 0 40 IJAB CCCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F 3584867 TYDPCFOMBQFAFW-UHFFFAOYSA-N 448.272 4.700 0 40 IJAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 5326075 SEPCAUUAGZRNAG-KRWDZBQOSA-N 426.561 4.580 0 40 IJAB COc1ccc(CCNCc2cccc(OC)c2OCc2ccccc2F)cc1OC 8495654 RZERFLWFDZLALS-UHFFFAOYSA-N 425.500 4.763 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)cc1 8604928 KELQRFVAAVZPQQ-UHFFFAOYSA-N 445.500 4.823 0 40 IJAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)N(C)C 8685026 PXDLRGKFCIPOID-FQEVSTJZSA-N 443.617 4.729 0 40 IJAB CCCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(OC)c(OC)c3)c(Cl)cc12 8750388 IKJZJLDOPNGGPS-UHFFFAOYSA-N 445.899 4.824 0 40 IJAB Cc1c(C)n(Cc2ccccn2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 9060922 FVUGYQPJKOGXLP-UHFFFAOYSA-N 441.520 4.573 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4cccs4)cc3)o2)cc1 9062226 RVJSRJMUDAHRAX-OUKQBFOZSA-N 446.488 4.711 0 40 IJAB COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](c3ccccc3)C2)cc1 9090714 KSIQGKYRECRGNC-JOCHJYFZSA-N 446.503 4.713 0 40 IJAB CCOc1cc(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc(OCC)c1OCC 9128733 XAFYHBNOXLGOJX-UHFFFAOYSA-N 445.903 4.516 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9196891 ZLMYXLWGGGRYPE-OALUTQOASA-N 427.961 4.509 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2Cc2ccco2)cc1 9308300 JQEIJXRAKPWYEP-UHFFFAOYSA-N 440.475 4.904 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)cc2NC1=O 9417491 FEDSKVZUWRVKPJ-KRWDZBQOSA-N 438.487 4.570 0 40 IJAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)Nc1ccc(Cl)cn1 9506957 LSZDAEPFEOJZBN-NSHDSACASA-N 442.953 4.819 0 40 IJAB C[C@H](Oc1ccccc1)C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518481 VGRMGXAJTNOGNY-HNNXBMFYSA-N 444.443 4.820 0 40 IJAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)NC3CC3)nc3cc(Cl)ccc3c2=O)cc1 9632548 VECPPKIOZOSXOW-CQSZACIVSA-N 441.984 4.923 0 40 IJAB CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(C(C)=O)CC2)cc1 10213846 CYSWSYOMCJYPAO-QFIPXVFZSA-N 439.943 4.621 0 40 IJAB COc1ccc(N([C@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1Cl 10334062 MKFQNKFQAFNICG-OAHLLOKOSA-N 438.977 4.574 0 40 IJAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)N(CCCC)c3ccccc3)cc2)CC1=O 10462302 ZRSUSLWMFKXCKD-NRFANRHFSA-N 435.568 4.721 0 40 IJAB COc1ccccc1Oc1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1 11515829 BAUBQIMSLTZGOW-UHFFFAOYSA-N 429.476 4.685 0 40 IJAB Cc1n[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)n1 11657863 HXQBYTJRWIROKB-JOCHJYFZSA-N 427.533 4.736 0 40 IJAB COc1ccc(-c2c(C)c3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3oc2=O)cc1 11865118 GCDHXUZUAJLSNS-UHFFFAOYSA-N 440.448 4.684 0 40 IJAB biogenic CCOc1ccc(-c2nc(-c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)cs2)cc1OC 12986957 FUDGCIWIVGHRSV-AWEZNQCLSA-N 444.578 4.595 0 40 IJAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1ccc(C)s1 13075001 OQXWZNAXXBXUHF-UHFFFAOYSA-N 435.548 4.819 0 40 IJAB Cc1cc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c(C)n1C[C@H]1CCCO1 13119671 QQOIZEWSOMNTEY-LJQANCHMSA-N 447.560 4.605 0 40 IJAB CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CSc1nc2ccccc2o1 13129092 MLYKUNGYASBRLC-UHFFFAOYSA-N 441.534 4.962 0 40 IJAB CC(=O)c1cccc(NC(=O)N2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1 13565158 KOSFYVOZDKMOJI-FQEVSTJZSA-N 449.580 4.722 0 40 IJAB C[C@H](NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13647092 PMHZRGGNSQXKHV-JKSUJKDBSA-N 437.005 4.669 0 40 IJAB O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1cccc(NC(=O)c2ccccc2Cl)c1 15263137 BXBMWOBWIRNUNE-ODLFYWEKSA-N 446.846 4.666 0 40 IJAB O=C(NCc1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 16301830 QELLHNDYYRCFEG-UHFFFAOYSA-N 436.437 4.942 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(C(C)C)no2)nc(C2CC2)n1 19452995 UMKZTDVLJMFXGC-FQEVSTJZSA-N 444.539 4.702 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cc(C(C)C)n[nH]3)cc2N1 19520618 XFHGGRLDMZGFBN-FSPWUOQZSA-N 438.498 4.795 0 40 IJAB COc1cccc(CC(=O)N2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1 19564792 DSQGKTNCWIKBGX-UHFFFAOYSA-N 433.430 4.507 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)CC[C@@H]2CCCO2)C1 19579035 KAOSRDGTVZRJKC-LBNVMWSVSA-N 448.607 4.552 0 40 IJAB CNC(=O)c1ccc(-c2ccc(CNC(=O)C3(c4cccc(F)c4)CCCC3)cc2)nc1C 19700757 OPVWYPJWGDHWQS-UHFFFAOYSA-N 445.538 4.684 0 40 IJAB O=C(CC1CCN(C(=O)CC2CCCCC2)CC1)Nc1ccccc1CN1CCCC1 19748196 RZTNPMHNVXNNHL-UHFFFAOYSA-N 425.617 4.820 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2C)c1 20482960 IHGBQMVZZLMVNS-QHCPKHFHSA-N 434.561 4.912 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(F)c(F)c1 20573822 XWPTXFBOPMZZPQ-QHCPKHFHSA-N 440.446 4.584 0 40 IJAB Cn1c(S[C@H]2CCc3ccccc3N=C2O)nnc1-c1ccccc1Br 20731553 FGSJZYZIDGNSSW-INIZCTEOSA-N 429.343 4.940 0 40 IJAB O=c1cc(CSc2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(n12)CCCC3 21786897 OFGALZDMKQDHMX-UHFFFAOYSA-N 430.942 4.631 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C)cc1 21935804 DOUFOIJGYAITGV-PMACEKPBSA-N 434.565 4.760 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc(C)cc1C 22366343 AHWFNQNTLCWDRM-GOSISDBHSA-N 443.396 4.644 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 23011201 JOBPTHFHVBTGAN-QFIPXVFZSA-N 448.498 4.863 0 40 IJAB COc1ccc2nc(N(CCn3cccn3)C(=O)CCSc3ccccc3)sc2c1 23144796 VAWWRFVXQNCARI-UHFFFAOYSA-N 438.578 4.717 0 40 IJAB Cc1nc2sc([C@H](c3ccc(Br)cc3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 23157025 BFGPWIUEHZHZRY-HSMVNMDESA-N 435.391 4.635 0 40 IJAB c1ccc(Cn2c(SCc3nc(-c4ccccc4)no3)nnc2-c2ccncc2)cc1 23886584 HOYBPNVDISOWIY-UHFFFAOYSA-N 426.505 4.731 0 40 IJAB CC(=O)c1cccc(NC(=O)Nc2nn(Cc3ccc(C)cc3)cc2Br)c1 27917160 AFTMRABOOKSHBH-UHFFFAOYSA-N 427.302 4.849 0 40 IJAB CN(Cc1nccn1C(F)F)C(=O)c1ccccc1C(=O)c1ccc(Br)cc1 29183444 ZSPRHQYTARICKF-UHFFFAOYSA-N 448.267 4.544 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc2)cc1 30873487 YAGWNNXZBUUIEO-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB CN(C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1)[C@H]1CCS(=O)(=O)C1 32780699 YZIOPESYWRWWTL-INIZCTEOSA-N 444.405 4.545 0 40 IJAB COc1cccc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1OC 32809453 HSPYETZMDRCKIT-UHFFFAOYSA-N 440.540 4.529 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)Nc1nc2c(C)cccc2s1 32824581 XSCGYTJQDRTKBM-OAHLLOKOSA-N 429.929 4.510 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)cnc12 32854835 VREDHOMQUMOREB-UHFFFAOYSA-N 433.508 4.555 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1O)c1ccccc1Cl 39975544 CJCAEWRVHRFTER-NRFANRHFSA-N 433.895 4.507 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc2ncccc2c1)c1ccccc1 58159691 NAVCJCFGBMBIHF-SFHVURJKSA-N 425.488 4.743 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1sc2ncccc2c1N 64370097 MIJCSCVPGALMCO-UHFFFAOYSA-N 444.973 4.541 0 40 IJAB CSc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 71761422 KYCZRRJPOZARAR-UHFFFAOYSA-N 435.640 4.782 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(N(C)C(=O)OC(C)(C)C)nc2)cc1 72214476 RJGJDTDDHKLIBU-HXUWFJFHSA-N 445.585 4.677 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(=O)N(C)C)CCN(Cc2ccncc2)CC1 72345135 UMNUWFWDKMSPHY-UHFFFAOYSA-N 427.592 4.970 0 40 IJAB COc1ccc(OCCCC(=O)N2CCc3nc(-c4cc(F)cc(F)c4)sc3C2)cc1 72392050 WUHQODWZMNMHTM-UHFFFAOYSA-N 444.503 4.841 0 40 IJAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 103024882 YZEOIRMAFMECAO-HDICACEKSA-N 426.900 4.636 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223469776 WAPYVABEFCGNOB-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)NCCOc1cccc2ccccc12 223543085 HQLINJKVAYDJRK-UHFFFAOYSA-N 434.717 4.830 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223728227 FKBAVYMKPHWHLC-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 223840625 DTNZVUJNPQASQD-UHFFFAOYSA-N 428.215 4.600 0 40 IJAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1C 224265447 QWGNXDKRKKKCHC-DNQXCXABSA-N 434.609 4.940 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)cc1C 224301390 HVZBSLGDLBIGOJ-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225251961 VPLGQZJKVMMLOS-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSCc2ccccc2Cl)c1 225296715 AQYLAGQXOTUXGT-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1 225626678 MCLWABLVOXUJRX-UHFFFAOYSA-N 444.922 4.875 0 40 IJAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1 225862334 RDIREOYAVOKDTR-QGZVFWFLSA-N 433.552 4.997 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC(c4cccc(Nc5ncccc5C)n4)CC3)c2c1 257216921 CWRAEOLYXOWYAZ-UHFFFAOYSA-N 426.524 4.733 0 40 IJAB Cc1cc(OCc2nc(NCCOc3cccc(F)c3)ncc2C(=O)O)cc(C)c1Cl 257258071 KSHSNLDPVWGPKE-UHFFFAOYSA-N 445.878 4.654 0 40 IJAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccc2c(c1)nc(C)n2C1CCCCC1 257270117 MSVPNNXRYSSVBE-UHFFFAOYSA-N 445.972 4.930 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CN(C(=O)c3cccnc3)CCO2)n1 257326236 WWKIFLJNSDAVIK-JOCHJYFZSA-N 441.453 4.608 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1C[C@H]1CCCO1 260912182 FLLKRGSUBZHCOZ-STZQEDGTSA-N 438.984 4.677 0 40 IJAB CCN(CC)C(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 408576608 XHNXCICGTOAMAS-UHFFFAOYSA-N 435.387 4.803 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408590567 JUHCGSSVXRQGCF-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 408706457 WGKBBPJZCGHTKN-HOYKHHGWSA-N 432.520 4.982 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2F)cc1 409059537 QNEUGUYJUZDJMZ-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1ccccc1CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 409064498 PQQHVGZUODGEGS-UHFFFAOYSA-N 449.016 4.678 0 40 IJAB Cc1ccc(F)cc1NC(=O)Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S 409155284 QJRRYYRTAGRUAN-UHFFFAOYSA-N 427.501 4.750 0 40 IJAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)c2ccccc21 409349137 RNGNQAXGHCKZRK-MTJSOVHGSA-N 433.533 4.953 0 40 IJAB Cc1ccc(-c2nn(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)c(=O)c3ccccc23)cc1C 503568794 JOJHIAJBYIYLKL-GBXCKJPGSA-N 429.564 4.862 0 40 IJAB COc1cccc(-c2ccc(C(=O)N[C@H]3CCN(c4ccc(C(F)(F)F)cn4)C3)cc2)c1 585305367 YICWPPSCFSIJSL-FQEVSTJZSA-N 441.453 4.785 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 686631 NBGFBYNTQKUALK-PXNSSMCTSA-N 430.618 4.787 0 40 IJAB CCc1cc([C@H](c2cccc(OC)c2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1235993 PMZANMIIAKZVIC-DEOSSOPVSA-N 449.620 4.908 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4Cl)n12)CCCC3 1372256 RRKSGWWERFQTAQ-UHFFFAOYSA-N 443.985 4.910 0 40 IJAB O=C(CSc1nc2ccccc2n1Cc1ccccc1F)c1ccc2c(c1)OCCO2 1381419 UNCBCRASPJNQFB-UHFFFAOYSA-N 434.492 4.970 0 40 IJAB COc1cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc(OC)c1OC 1518186 SRSKJXGPYLOXOB-UHFFFAOYSA-N 436.489 4.947 0 40 IJAB CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2)s1 2427349 XMVWJPIIEGFRST-IBGZPJMESA-N 435.480 4.732 0 40 IJAB O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2cccc(F)c2)c2ccc(F)cc12 2692052 FJHZBKPIHVUJFP-UHFFFAOYSA-N 445.874 4.814 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C3=O 2704093 IQLISJVTHBTEPX-QHCPKHFHSA-N 443.430 4.715 0 40 IJAB Cc1cc(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(C)n1C[C@@H]1CCCO1 3365166 SILZFHKOMBALDV-IBGZPJMESA-N 427.516 4.661 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1 3441312 JAPXPIRXZQPLNZ-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 3450914 XSQGDKPXPRENCQ-UHFFFAOYSA-N 435.863 4.569 0 40 IJAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2 4237130 QRWIDWJNNGAUJB-FUHWJXTLSA-N 449.938 4.829 0 40 IJAB biogenic,in-vitro CCCOc1ccc(-c2nonc2NC(=O)COc2cccc(C)c2)cc1OCCC 6811507 XNPOGKPNZAKUMO-UHFFFAOYSA-N 425.485 4.640 0 40 IJAB COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)cc1 8599355 AOFMKFMSIIZCDJ-UHFFFAOYSA-N 444.560 4.698 0 40 IJAB c1ccc(Oc2ccc(-c3ccnc4nc(N5CCN(c6ccccc6)CC5)nn34)cc2)cc1 8667190 VIQRLINVXXCPEH-UHFFFAOYSA-N 448.530 4.910 0 40 IJAB COc1cccc(NC(=O)[C@@H](Sc2nc(C)c(C)c(C)c2C(N)=O)c2ccccc2)c1 8705328 KKSPRIKDEJAHBZ-NRFANRHFSA-N 435.549 4.586 0 40 IJAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCc3c[nH]c4ccccc34)c(C)c12 8791551 NYROTNFVUZXORK-UHFFFAOYSA-N 428.488 4.847 0 40 IJAB biogenic Cc1ccc(CN2CN(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 8828367 ZQFYKMXIGRJAKB-UHFFFAOYSA-N 444.560 4.728 0 40 IJAB COc1cccc(CCNC(=O)c2sc(NC(=O)Nc3ccc(Cl)cc3)nc2C)c1 8847916 LFZBLILNCVXZEV-UHFFFAOYSA-N 444.944 4.730 0 40 IJAB COc1cccc(OCC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1 8959311 GPNUPXYNRVNUMX-UHFFFAOYSA-N 440.540 4.510 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccccc2F)nc2ccc(Cl)cc2c1=O 8988556 UPHNKNVLTFNVQT-CYBMUJFWSA-N 433.936 4.964 0 40 IJAB CC(C)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1 9196675 MMKZNAHSEIQOLW-UHFFFAOYSA-N 429.520 4.806 0 40 IJAB CC(=O)N1CCN(c2ccc(Oc3ncnc4scc(-c5ccccc5)c34)cc2)CC1 9220929 HKLHSMOFODOCAX-UHFFFAOYSA-N 430.533 4.819 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccccc1CC)S2 9239409 ZRVKCPVHHVGXMI-VQTJNVASSA-N 441.988 4.844 0 40 IJAB Cc1ccccc1COc1ccc([C@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)cc1 9410083 YNEUGJCGXNCEBK-JOCHJYFZSA-N 437.499 4.798 0 40 IJAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 9487674 YIJITDIIDABSIO-LJQANCHMSA-N 447.535 4.672 0 40 IJAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3F)=NN12 9498693 LEFWCSGHWUHPTK-HXUWFJFHSA-N 444.348 4.944 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9635518 XHRVZBDWVLZVLX-UHFFFAOYSA-N 446.580 4.790 0 40 IJAB C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O 9727632 FACIARVAVSRNBK-XMMPIXPASA-N 436.895 4.622 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1nc(-c2ccccc2)no1 9953919 BPXINUASTNNIDQ-UHFFFAOYSA-N 435.487 4.862 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2cccc(C#N)c2)NC(=S)N1c1cccc(C)c1 10355463 PZPOYSRQNIVZFI-QFIPXVFZSA-N 443.532 4.512 0 40 IJAB COc1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccc(C)cc3s2)c1OC 10381569 GURXSMYIVPGWPO-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)CC1=O 10461896 JKYFDYVJPWAPOB-HNNXBMFYSA-N 448.350 4.833 0 40 IJAB Cc1ccnc2nc(C(=O)N(Cc3ccccc3)c3nc(-c4ccc(F)cc4)cs3)nn12 12767570 ZYIHUIBMEMUJSX-UHFFFAOYSA-N 444.495 4.542 0 40 IJAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(OC(F)F)cc4)c(C)s3)ccc21 12851441 BNMMXLUXPHHTHT-UHFFFAOYSA-N 429.452 4.737 0 40 IJAB CC(C)OC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1c(F)cccc1Cl 12856440 NHUDJHCMSBGQSB-MRXNPFEDSA-N 445.899 4.700 0 40 IJAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21 12868561 GCCAFQUPCJQFMP-SFHVURJKSA-N 442.762 4.771 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H](C)c1ccc(F)cc1 12980777 MOHLZOMFCAOBSI-ZJUUUORDSA-N 446.857 4.899 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COc1ccc(C(C)=O)cc1 13062654 DVHRSFIMGJDILR-UHFFFAOYSA-N 427.478 4.713 0 40 IJAB CN(C(=O)CSc1ncnc2ccccc12)[C@]1(c2ccccc2Cl)CCCCC1=O 13128613 UELHLXFRKBHBIF-QHCPKHFHSA-N 439.968 4.872 0 40 IJAB C[C@H](NCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C)c1ccc(Br)cc1 14142420 GPQYTHZYJAPZCH-ZDUSSCGKSA-N 447.764 4.792 0 40 IJAB COc1ccc([C@H](NCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c2ccccc2)cc1 14239975 ZICOERKKHJHPDU-HHHXNRCGSA-N 440.547 4.815 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 15539747 AJVAGWDWGVIJNF-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB O=c1c2ccccc2nc(SCc2nnnn2-c2ccccc2)n1CCC1=CCCCC1 17665846 DUWOMOLJDWXECT-UHFFFAOYSA-N 444.564 4.555 0 40 IJAB Cn1c(=O)cc(Oc2cccnc2)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc21 19289720 VSOQKQJRBXMNBM-UHFFFAOYSA-N 439.393 4.997 0 40 IJAB O=C([C@@H]1CCCO1)N1CCCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 19294048 IEAZFKILRCUZMF-VXKWHMMOSA-N 447.514 4.654 0 40 IJAB O=C(c1cccs1)N1CCC(c2nc(-c3ccccn3)ncc2-c2ccncc2)CC1 19403226 SUZWXHIKQXMRPV-UHFFFAOYSA-N 427.533 4.682 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN4C(=O)c4ccccc4)nc32)cc1 19742018 DLFFNSZCKHJHRA-QHCPKHFHSA-N 440.547 4.550 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)O)cc2)cc1 19938105 JFLDXTCTDLKBCM-UHFFFAOYSA-N 445.924 4.507 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3C)cc2)cc1C 20020028 UEQMXTGKZPCIGR-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB O=C(Nc1cccc(Br)c1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 20436933 CLOSGYMWVZPFJJ-UHFFFAOYSA-N 444.285 4.577 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2csc(-c3ccccc3)n2)sc(C(C)=O)c1C 21176523 OUVMOXSKECFZEY-UHFFFAOYSA-N 428.535 4.741 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1cc(Br)ccc1F 25274711 YERDZNHDFGTLHQ-VMPITWQZSA-N 434.265 4.683 0 40 IJAB CN(C)S(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Sc2ccccc2)cc1 28208419 PARPAYQUFREGNI-UHFFFAOYSA-N 440.590 4.659 0 40 IJAB C[C@H](NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)[C@@H]1COc2ccccc2O1 28285558 YLZJAKSGXCVLLN-NYHFZMIOSA-N 436.895 4.551 0 40 IJAB CN(CCOc1ccc(Cl)cc1)Cn1nc(-c2cccs2)c2ccccc2c1=O 31732590 AFGSABMXKWVMIH-UHFFFAOYSA-N 425.941 4.747 0 40 IJAB O=C(Cn1ccc2cc(Br)ccc21)Nc1ccc(Br)cc1F 32124978 KJUPOQSQJVBRNQ-UHFFFAOYSA-N 426.083 4.944 0 40 IJAB O=C(Nc1ccccc1)c1cccc(CNC(=O)c2cc(Br)ccc2F)c1 40106733 FNMMRHCMYHIAGY-UHFFFAOYSA-N 427.273 4.771 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccccc3)cc2Cl)cc1 44883732 FJABATCWFDOHQC-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 44949587 UGRRQDTVRJVSGA-UHFFFAOYSA-N 433.382 4.510 0 40 IJAB Nc1c(Cl)c(Cl)nc(C(=O)OCc2cccc(C(=O)N3CCCCC3)c2)c1Cl 60682253 IWNUIVAVUKERFH-UHFFFAOYSA-N 442.730 4.607 0 40 IJAB COCCCn1c(C)cc(C(=O)CN2C(C)=N[C@H](Cc3c[nH]c4ccccc34)[C@H]2C)c1C 70503708 FPJRAOJSVAYQHH-KBMIEXCESA-N 434.584 4.539 0 40 IJAB Cc1nn(C)c2c1N(C(=O)OC(C)(C)C)C[C@@H](C)N2C(=O)c1cc(Cl)cc(Cl)c1 72310516 VOTRSCPWJDDIOS-LLVKDONJSA-N 439.343 4.826 0 40 IJAB O=C(O[C@H](c1ccccc1C(F)(F)F)C(F)(F)F)c1ccc(N2CCNC2=O)cc1 72310827 ADWZPORUJSJHRS-OAHLLOKOSA-N 432.320 4.695 0 40 IJAB O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1 95455860 OOECSKZFFVGRPU-FYYLOGMGSA-N 447.535 4.714 0 40 IJAB NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2F)CC1 100657981 YNOSKOZRHAHHGZ-IYBDPMFKSA-N 440.540 4.608 0 40 IJAB O=C(NCc1ccccc1)/C(=C\c1cccc(OCc2ccccc2)c1)n1ccccc1=O 199401230 PJXFNHMVJNUFBM-LGUFXXKBSA-N 436.511 4.742 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)C)[C@H](C)C(=O)NC1CCCC1 223789548 MMMQXPMBIVLJOD-OAQYLSRUSA-N 436.596 4.973 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224101456 SMNJMIFBSUQISH-NRFANRHFSA-N 444.575 4.737 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NCC(C)C)cc1 224176676 JOQCMUAMDVTSDY-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)c(C)c1 224414603 SKNDWCNFLQOVHS-FQEVSTJZSA-N 436.577 4.615 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225274130 FNCKULMPMCHBTN-QHCPKHFHSA-N 436.527 4.691 0 40 IJAB O=C(NCc1ccc(Cl)cc1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1 225631440 ZNLMCGVBTGNVFS-XMMPIXPASA-N 442.003 4.695 0 40 IJAB COc1cc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc(OC)c1OC 408576441 UTVSZUCQURDUIP-UHFFFAOYSA-N 430.353 4.682 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408631062 ZMYNRGLATSLHJC-UHFFFAOYSA-N 434.989 4.764 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 409411524 ILPLERVNCHIPFX-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(-c2noc([C@@H]3CC(=O)N(C4CCCC4)C3)n2)cc1 544066735 MSUGPMLPBFNRMO-QGZVFWFLSA-N 431.496 4.639 0 40 IJAB CC(=O)N1CCCCCCCN(C(=O)CCOc2cccc(F)c2)Cc2ccccc21 643553490 XAKXBFPBPWMAKD-UHFFFAOYSA-N 426.532 4.940 0 40 IJAB Cc1ccc(CN2CCOCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)s1 643583220 ZXYGQQRUIFZQHZ-UHFFFAOYSA-N 437.561 4.757 0 40 IJAB Cc1ccc(CN2CCC(N3C(=O)NCCOc4ccccc4[C@@H]3c3ccccc3)CC2)o1 2037978175 FVLYHVWRFPIWIP-SANMLTNESA-N 445.563 4.746 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)c1 929674 RRHDLWSSPJJSMW-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CC(=O)c1ccc(N2CCN(c3cc(C)nc4cc(-c5cccc(C)c5)nn34)CC2)cc1 1340763 UIPSIORUDWODPY-UHFFFAOYSA-N 425.536 4.542 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1C1CCCCC1 2116661 NZYTYXGXMUGHIC-DHLKQENFSA-N 447.966 4.839 0 40 IJAB biogenic COc1ccc([C@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)C(C)C)nc3N2)cc1 2398658 AXVWZPWXGPHYEG-RTBURBONSA-N 425.920 4.681 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)c1 2716592 KAORMSQKFVRFFC-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB COc1ccccc1-n1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2 2719850 AFXIZNAHUDWQBB-UHFFFAOYSA-N 434.945 4.974 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1 3303152 IQGNMEQXSYAHIU-UHFFFAOYSA-N 442.544 4.624 0 40 IJAB Cc1ccc(OCc2n[nH]c(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)n2)cc1 3378030 SUOFSWAWJXBFAI-NSHDSACASA-N 438.340 4.513 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1ccncc1 3451129 YZAFJSYBJAPVOE-UHFFFAOYSA-N 435.525 4.796 0 40 IJAB Nc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)c1 4123155 CJDPVRWHCVZUND-HSZRJFAPSA-N 441.314 4.583 0 40 IJAB CCCCOc1ccc(S(=O)(=O)NCC(C)(C)SCc2ccc(F)cc2)cc1 5309474 DHENMKUTWLPZEP-UHFFFAOYSA-N 425.591 4.995 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 8747419 WJYGFARABIUWFN-UHFFFAOYSA-N 428.945 4.846 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 8810086 NAOZBXKIWFOKSJ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)sc2c1CCCC2 8916360 AMKRBHVASPWPLA-UHFFFAOYSA-N 425.506 4.779 0 40 IJAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2)nc2ccccc21 9073817 YUXARVYJSBWUFA-CYBMUJFWSA-N 434.359 4.565 0 40 IJAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)Nc2ccc(F)cc2)cc1 9101124 OUXLMLKVWLXKRN-QGZVFWFLSA-N 425.485 4.602 0 40 IJAB Cc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1Cl 9129524 WMYJTOURZOAVJZ-NRFANRHFSA-N 439.943 4.536 0 40 IJAB CC[C@H](CO)Nc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3 9309166 KGGGJABXEVOAPR-LLVKDONJSA-N 426.567 4.893 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(Br)cc2)n2ncnc2N1 9496517 UUUPLDVNNUREFN-LJQANCHMSA-N 438.329 4.585 0 40 IJAB CCc1ccc(OCCNS(=O)(=O)c2ccc(Br)c3ccccc23)cc1 9614381 PUMUUSOXPQLNJF-UHFFFAOYSA-N 434.355 4.522 0 40 IJAB COc1ccccc1[C@@H]1c2c(-c3ccc(C)cc3)n[nH]c2C(=O)N1c1ccc(C(=O)O)cc1 9679107 GMTJIKUSLABAAA-XMMPIXPASA-N 439.471 4.842 0 40 IJAB O=C(CSc1nnc(Nc2ccccc2Cl)s1)Nc1ccnn1C1CCCC1 9814674 VMJMKVTXXYHORZ-UHFFFAOYSA-N 434.978 4.978 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2OC)cc1 10060288 KTFRDXULSCNXTI-DHIUTWEWSA-N 440.503 4.677 0 40 IJAB CC(=O)c1ccccc1OCCSc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1 12159749 KSYMMHJSNKMNGR-QGZVFWFLSA-N 440.569 4.529 0 40 IJAB O=C(CSC1=NCN(C2CCCC2)CN1c1ccc(F)cc1)Nc1ccc(F)cc1 12374577 RHMZURUUUPROBB-UHFFFAOYSA-N 430.524 4.672 0 40 IJAB O=S(=O)(Nc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1)c1ccc(F)cc1 12643275 GKKJXDUHCNSSLJ-UHFFFAOYSA-N 440.525 4.864 0 40 IJAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 12979287 BVORZLQQVRYHDJ-UHFFFAOYSA-N 447.351 4.743 0 40 IJAB CC1(C)Cc2cccc(OCC(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)c2O1 13027912 IVSXUHDIWXUNLM-QGZVFWFLSA-N 438.549 4.601 0 40 IJAB CC(C)CC(=O)Nc1ccc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 13059283 QZFBTKBOJAOEGI-UHFFFAOYSA-N 445.544 4.993 0 40 IJAB COc1ccc(-c2c(C)nn3c(C)c(C(=O)Nc4ccccc4C(F)(F)F)nnc23)cc1 13635867 UCTFIYXYUUCVBN-UHFFFAOYSA-N 441.413 4.688 0 40 IJAB CN(C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 13670601 KGUGTSOOJQOTBZ-UHFFFAOYSA-N 449.359 4.852 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2C)c1 14154885 ZYIFCHIIDKENOI-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@@H](C)C3)cc1 15946840 XSLGFMQMIQWGTP-MRXNPFEDSA-N 441.597 4.558 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(Cl)ccc3C)o2)c(OC)c1 18596878 LSFWZUOXGMRYQL-GFCCVEGCSA-N 433.917 4.835 0 40 IJAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2cccc(N3CCCC3=O)c2)cs1 19481488 WWGGSBAJQLZBQQ-UHFFFAOYSA-N 449.532 4.620 0 40 IJAB CCN1CCN(C(=O)c2cc(C(C)C)no2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19527650 PHNNVBMNRMKJSL-JOCHJYFZSA-N 445.563 4.628 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CCc2ccccc2F)C1 19591451 CVSBTHUJFLMXRQ-NDEPHWFRSA-N 444.550 4.633 0 40 IJAB Cc1nc([C@@H]2CCCCN2Cc2ccc3[nH]ccc3c2)ncc1C(=O)NCc1ccccc1 19754098 YYGGDCQNAVXEIK-VWLOTQADSA-N 439.563 4.924 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)o2)cc1OC 19928646 TXGGEWQCIAUBOL-UHFFFAOYSA-N 439.320 4.959 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1 20766768 KITSCFFDSLLYHY-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB CCN(CC)CCN[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 22037971 VNEJRPXNDWBCSE-IBGZPJMESA-N 427.898 4.970 0 40 IJAB CCCCn1c(S[C@@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)n[nH]c1=O 24793943 QHRISNDJTQJVFH-GOSISDBHSA-N 446.960 4.506 0 40 IJAB CC(C)(C)c1ccc(Cn2nccc2NC(=O)CCc2nc(-c3cccs3)no2)cc1 29766276 KEOLRRXRRXOQJG-UHFFFAOYSA-N 435.553 4.912 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N(Cc3ccccc3)C3CC3)cc2)c1C 31069651 MIYPLWMIJQRBTP-UHFFFAOYSA-N 434.561 4.909 0 40 IJAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(OCc2cccnc2)c(Cl)c1 31469788 DOIZWVBWHMLWOD-UHFFFAOYSA-N 440.912 4.997 0 40 IJAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)c1 32114473 SXZMHGHCKPGHEG-UHFFFAOYSA-N 447.560 4.987 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)n1 32909223 IYAINTQBZFXAGQ-UHFFFAOYSA-N 436.320 4.750 0 40 IJAB Cc1ccc2nc(COc3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n2c1 33068118 OKIILTCJZWCUNB-UHFFFAOYSA-N 443.547 4.737 0 40 IJAB CCOc1ccc(-c2nc(-c3ccccc3OCC(=O)Nc3ccccc3OC)no2)cc1 33325082 JHFKBYVSHZUMOC-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB CCc1cccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1 35399644 CFRBVOVEPOGMQB-UHFFFAOYSA-N 436.515 4.601 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)c1 67216968 YMQPHPFOAGVOHD-UHFFFAOYSA-N 435.574 4.819 0 40 IJAB Cc1cccc(CCN2C(=O)CCc3c(C)nc([C@H]4CCCN(C5CCCC5)C4)nc32)c1 72380024 WSEUYOUHMHUULF-QFIPXVFZSA-N 432.612 4.737 0 40 IJAB COc1cc(NC(=O)CN2CC=C(c3c[nH]c4ccccc34)CC2)c(OC)cc1Cl 89420794 HKVRXDKQRFUTBM-UHFFFAOYSA-N 425.916 4.566 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1 105410180 PAJDAIKIBIELOC-HXUWFJFHSA-N 446.613 4.613 0 40 IJAB CCn1c(Cl)nc2cc(C(=O)N(C)Cc3cc(C)n(C[C@H]4CCCO4)c3C)ccc21 222562774 MSCUPQDQELUJER-LJQANCHMSA-N 428.964 4.579 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222739784 VKKNVABGTVDZLO-SFHVURJKSA-N 430.589 4.699 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223237704 ZEDXFEPLGWZYDB-AOMKIAJQSA-N 449.016 4.559 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223506124 BLFCGWJHPLLUFY-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223792002 FUWPKTRQDUSFAD-GOSISDBHSA-N 428.960 4.503 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224071814 MVEAGZYGXPBPLZ-SFHVURJKSA-N 442.987 4.757 0 40 IJAB CN(c1cccc(C(=O)NCc2ccc(C(C)(C)C)cc2)c1)S(=O)(=O)c1ccccc1 224500334 MBMATBVMFUUYDJ-UHFFFAOYSA-N 436.577 4.739 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COCC(C)C 224740958 XHRGJEARDNCIQX-UHFFFAOYSA-N 430.976 4.874 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 225080159 JVWTZWDNVRZQPV-RTBURBONSA-N 430.976 4.668 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 225563536 NCDKSBOORDZZGS-XMMPIXPASA-N 434.967 4.577 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225611729 WJXGKRJXKCHTDV-OXJNMPFZSA-N 434.939 4.580 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)C[C@@H]3C(=O)N(C)c4ccccc43)C2)n1 257239830 HQZBZJRULGHVPL-URXFXBBRSA-N 439.559 4.913 0 40 IJAB Cc1ncsc1C(=O)N1CCO[C@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 257319144 VQYLQIWJPPFQNT-IBGZPJMESA-N 447.482 4.670 0 40 IJAB O=C(Nc1cc2nc(O)[nH]c2cc1N1CCN(c2ccccc2)CC1)c1ccccc1Cl 408536691 XILHZUFBEXWKBH-UHFFFAOYSA-N 447.926 4.501 0 40 IJAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1cccc2ccccc12 408657742 NMVGXDJNLDOZCC-UIYANEJRSA-N 427.500 4.867 0 40 IJAB CC1=C(C(N)=O)[C@H](c2ccccc2)N2C(c3ccc(Br)cc3)=CSC2=N1 408988780 JHVXHTRBIXIPIO-SFHVURJKSA-N 426.339 4.667 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4F)cc3)C(=O)O2)cc1 409008718 BQAMBQHRMUOTDP-JCMHNJIXSA-N 431.419 4.788 0 40 IJAB CC(=O)N1CCCCCCCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccccc21 643567540 KRNNKZDBXNVLDC-UHFFFAOYSA-N 425.617 4.597 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(N2C(=O)[C@H]3C=CC=C[C@H]3C2=O)s1 669368921 QZBLVLVEZAACBV-CALCHBBNSA-N 439.606 4.976 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@@H]3C(F)(F)F)cc1 674601 PKEYIUNAESIYSU-RTBURBONSA-N 448.420 4.621 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2Br)sc(C)c1C 719840 VGBAESYZGWCPOJ-NSHDSACASA-N 426.332 4.710 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC(C)C)cc2c1 884754 OGTIEXPIHUBLKR-UHFFFAOYSA-N 429.611 4.521 0 40 IJAB COc1ccc(Cl)cc1N1C(=O)C(Cl)=C(Nc2cccc(Br)c2)C1=O 937858 VZFVWXVOXJORTD-UHFFFAOYSA-N 442.096 4.547 0 40 IJAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 1053514 CNRLMPXMXHUKKC-VIZOYTHASA-N 441.698 4.805 0 40 IJAB CCCOc1ccc(C(NC(=O)c2ccc(C)cc2)NC(=O)c2ccc(C)cc2)cc1OC 2172478 VUIOFWOOWFYISB-UHFFFAOYSA-N 446.547 4.959 0 40 IJAB COc1ccccc1-n1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2ccccc2c1=O 3362736 RVEKAQOWPPKNHV-QGZVFWFLSA-N 445.544 4.538 0 40 IJAB Cc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1F 3448350 MDTSOGVVNMTROX-MDZDMXLPSA-N 445.853 4.616 0 40 IJAB aggregator CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OC(C)C 8396359 LZUUDHWVCZSLFQ-VCHYOVAHSA-N 432.879 4.758 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)cc1 8917619 OXVQLLAAFSLWOF-UHFFFAOYSA-N 426.929 4.941 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1cccs1 9126050 NJSWVIYYDMVAIR-HXUWFJFHSA-N 432.549 4.761 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ncnc2scc(-c3ccccc3)c12 9376337 AYFSEBJFOFOAIM-HNNXBMFYSA-N 444.516 4.501 0 40 IJAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3cccs3)C2)cc1 9382209 HAWQOLPLWKUBNZ-KRWDZBQOSA-N 445.591 4.563 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccc(F)c(F)c1 9442389 BRHBLARHSZLBKM-CYBMUJFWSA-N 426.444 4.680 0 40 IJAB Cc1sc2ncn(CC(=O)Nc3cc(Cl)ccc3F)c(=O)c2c1-c1ccccc1 9642321 MSJRJHBTCNXWPB-UHFFFAOYSA-N 427.888 4.865 0 40 IJAB COc1ccccc1CNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9663537 DMRPUUWLLHFBAS-HNNXBMFYSA-N 447.564 4.567 0 40 IJAB O=C(COc1ccc2ccccc2c1)Nc1ccnn1Cc1cc(Br)cs1 9873082 GOLSQTHKUAYQEX-UHFFFAOYSA-N 442.338 4.926 0 40 IJAB CC[C@H](c1nnc(SCc2nc(-c3ccc(C)cc3)no2)n1Cc1ccccc1)N(C)C 10213470 BNJVFHBENSOQOF-HXUWFJFHSA-N 448.596 4.990 0 40 IJAB Cc1cccc(-n2ccnc2SCC(=O)Nc2cc3c(cc2Cl)OCCO3)c1C 10348179 KCQMLTYEJKXHJD-UHFFFAOYSA-N 429.929 4.645 0 40 IJAB O=S(=O)(c1cccc(F)c1)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl 12361565 XWRCPTFVUZAFKN-LJQANCHMSA-N 425.312 4.728 0 40 IJAB CCOC(=O)c1c(NC(=O)C2=C(c3ccccc3)SCCO2)sc(C(C)=O)c1C 12409277 NTZXSGMNJZKGEV-UHFFFAOYSA-N 431.535 4.507 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NCC(=O)Nc2ccc(Cl)cc2F)cc1 12534329 XQSUWIGKFOVQAJ-UHFFFAOYSA-N 425.891 4.768 0 40 IJAB COc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2Cc2ccccc2C)cc1OC 12538723 NVTZRWVVVRVIGM-GOSISDBHSA-N 429.520 4.901 0 40 IJAB O=C(COC(=O)c1ccc(COc2ccc3ccccc3c2)o1)NCCc1ccc(F)cc1 12588630 RRXXIGYRZNLOEF-UHFFFAOYSA-N 447.462 4.667 0 40 IJAB Cc1ccc(Nc2nc(CSc3nnc(COc4ccccc4F)n3N)cs2)cc1 12597626 AJJDTQMJAFRMKQ-UHFFFAOYSA-N 442.545 4.511 0 40 IJAB O=C(CSc1nc2ccccc2s1)Nc1ccccc1I 12785526 AEECDIPEXRPGSD-UHFFFAOYSA-N 426.304 4.632 0 40 IJAB Cc1cc(C(=O)COc2cccc3c2CCC[C@@H]3O)c(C)n1C[C@@H]1COc2ccccc2O1 12786826 YJVDDRGFRSEAAO-XXBNENTESA-N 447.531 4.576 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1C 12868186 HZGDQBDGUBGDFG-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)C1CCN(c2ccc(Cl)nn2)CC1 12888099 NUNPCEBEPMOWOW-UHFFFAOYSA-N 429.008 4.620 0 40 IJAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N[C@H]1CCOc2ccccc21 12898475 OMXWDHRZXHRBOL-QHCPKHFHSA-N 439.515 4.861 0 40 IJAB CN(Cc1ccc(Br)cc1)C(=O)c1csc(COc2ccc(F)cc2)n1 13012101 ZKJVNASDBWBKDU-UHFFFAOYSA-N 435.318 4.896 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ccc4c(c3)OCO4)ccc21 13098633 AGMXLUVNTORTSB-HNNXBMFYSA-N 430.460 4.727 0 40 IJAB O=C([C@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1)N1CCOCC1 13163991 FPUFGJQPQZBRGE-WIOPSUGQSA-N 445.588 4.551 0 40 IJAB COc1ccc([C@]2(O)c3c(ccc4c3O[C@@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1 14886612 CPWPNTRWIIAFEG-URORMMCBSA-N 449.547 4.809 0 40 IJAB biogenic,in-vitro O=C(NC(=S)Nc1cccc2ccccc12)c1ccc(I)cc1 16545036 LPECWXWLSKWTKN-UHFFFAOYSA-N 432.286 4.571 0 40 IJAB COc1ccccc1-c1nnc(S[C@H](C(=O)N(C)C)c2ccccc2)n1-c1ccccc1 17709219 HKHBMXYOTGPRMW-QFIPXVFZSA-N 444.560 4.865 0 40 IJAB CCOc1ccccc1C(=O)N1CC[C@@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC)C1 19520017 JCAQNRJWJYTFGF-SANMLTNESA-N 448.588 4.635 0 40 IJAB CCN(CC)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@@H]2CC23CCC3)C1 19526156 ICQCHSFTUWVJJB-RBJSKKJNSA-N 445.607 4.568 0 40 IJAB COc1ccc(CN2CCC(c3noc4nc(C)cc(C(F)(F)F)c34)CC2)c(OC)c1 19569122 IMRBARVXBJOYBB-UHFFFAOYSA-N 435.446 4.947 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc(C2CCN(C(=O)c3cc4nc(C)cc(C)n4n3)CC2)n1 19690554 KPXQEPWZAKCNPG-UHFFFAOYSA-N 443.526 4.875 0 40 IJAB O=C(c1cn(CN2CCCCC2)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 20648655 DAFLFBXJHBCHNW-UHFFFAOYSA-N 436.987 4.701 0 40 IJAB O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20714105 XEWHEEQHGIOEQJ-AREMUKBSSA-N 443.522 4.840 0 40 IJAB Cc1cc(C)c(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 22388131 ZWSABINWOOAACW-UHFFFAOYSA-N 448.894 4.689 0 40 IJAB C[C@@H](NC(=O)C1CCCCC1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181360 JEKIDGXLWNNTSW-JPYJTQIMSA-N 429.605 4.836 0 40 IJAB O=C(OCCCOc1ccc(F)cc1)C1CCN(C(=O)c2cccc3ccccc23)CC1 25309255 CDGKUOLIAZZAMG-UHFFFAOYSA-N 435.495 4.843 0 40 IJAB O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCN(c2nccs2)CC1 29600623 DMPZEJJSVLXYGW-UHFFFAOYSA-N 434.496 4.567 0 40 IJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 30752052 NSIRKCKMASLZOR-IBGZPJMESA-N 426.866 4.865 0 40 IJAB CCOC(=O)c1c(CSc2nc3ccccc3c(=O)n2CC)nc2ccccc2c1C 31691473 CGWFICKKPLCFEZ-UHFFFAOYSA-N 433.533 4.742 0 40 IJAB Cc1nc2cc(NC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)ccc2n1-c1ccccc1 32971816 JTTUTIVQVGKIDA-FQEVSTJZSA-N 447.926 4.726 0 40 IJAB CCOC(=O)c1ccc2[nH]c(CSCC(=O)Nc3ccc(C)c(Cl)c3)cc(=O)c2c1 33064159 GSRHGGQVKPJUNZ-UHFFFAOYSA-N 444.940 4.539 0 40 IJAB CCOc1cc(/C=C2/SC(=N)NC2=O)ccc1OCCOc1cc(C)cc(CC)c1 33419718 JBLXRTNDYMCEKD-KGENOOAVSA-N 426.538 4.553 0 40 IJAB COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 34861660 ZMMFPSFAMPSJPI-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 34887493 UVEBXGYMPQSVNE-GPMSIDNRSA-N 428.495 4.580 0 40 IJAB CCc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1 35288709 PKLYHZXNHUMKAA-UHFFFAOYSA-N 433.512 4.762 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 38851867 MFITZNIFFJXWTH-UHFFFAOYSA-N 435.351 4.939 0 40 IJAB O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)Nc1cc(F)cc(F)c1 40020120 QLEACXDFVNXZNN-UHFFFAOYSA-N 431.851 4.695 0 40 IJAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(Oc3nnc(C)c4ccccc34)cc2)cc1 40050778 VQAJFBBVWFIWEC-UHFFFAOYSA-N 449.532 4.954 0 40 IJAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCC2)N1CCC(N2CCCc3ccccc32)CC1 40150172 YINORHFMVDEXET-UHFFFAOYSA-N 444.554 4.558 0 40 IJAB O=C(NCC1CCN(c2ccccn2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 43976339 KKSOBJHXUSUQGI-UHFFFAOYSA-N 431.380 4.766 0 40 IJAB CC(C)[C@H](NCC(=O)N(Cc1ccco1)c1ccccc1)c1ccc2c(c1)OCCCO2 49600832 BOURLQFQBOYYKD-SANMLTNESA-N 434.536 4.961 0 40 IJAB CCCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1cc(OC)c(OC)c(OC)c1)C3 55393814 OTMHPSLHHPRUCH-UHFFFAOYSA-N 439.508 4.514 0 40 IJAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)cc1C 57428560 PXYMHRJNLUSYEY-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)c1 57488271 GXDKRYJEZKPCOH-UHFFFAOYSA-N 435.574 4.819 0 40 IJAB Cc1ccnn1-c1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc1 58218133 STHKXZYHQXMMDK-LJQANCHMSA-N 447.926 4.904 0 40 IJAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1 69188434 ZUNNLZYGTPBIRV-ADLMAVQZSA-N 429.294 4.903 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)c2ccccc2)c1 71821948 CDIHSRHTPGZIAA-RPWUZVMVSA-N 446.478 4.859 0 40 IJAB Cc1csc(-c2ccc(NC(=O)NCc3cc(Br)c4c(c3)OCO4)cc2)n1 72230606 WESIEHVPEXJORE-UHFFFAOYSA-N 446.326 4.931 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)Cc3ccc(F)cc3)cc(C(F)(F)F)c12 72374567 BNETUMCVKLHOKV-KRWDZBQOSA-N 449.452 4.842 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)c3c(C)oc4c3CCCC4)n2)s1 72375476 RAZRBKGYGQOUBZ-QGZVFWFLSA-N 437.569 4.997 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(C(=O)C2CCCCC2)CC1 72393990 SULGOMONMGGKQF-UHFFFAOYSA-N 442.531 4.775 0 40 IJAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)C[C@H]1OCCc2ccccc21)OCCO3 79356651 SPLVUFNKYLECKN-FDDCHVKYSA-N 433.548 4.877 0 40 IJAB Cc1nnc(SCc2c(C(=O)NCC3([C@H](C)CCO)CCC3)oc3ccccc23)s1 95463544 HUMXQBSPQLFXDE-CQSZACIVSA-N 445.610 4.804 0 40 IJAB O=c1[nH]c(SCc2nc(-c3ccccc3Cl)no2)nc2c(-c3ccccc3)c[nH]c12 96445819 WEYKYEILDBXTMC-UHFFFAOYSA-N 435.896 4.914 0 40 IJAB CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1CC2 102343804 IDIUWGASGGLCDL-DKKFBQAASA-N 439.533 4.832 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1CC(C)C 223120595 XTMPTLQVUWACMG-UHFFFAOYSA-N 439.459 4.541 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C 223434752 BXTJWKYHULGYKL-LJQANCHMSA-N 430.614 4.553 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)C(C)C 224257571 PDNYQHXXORREHR-DEOSSOPVSA-N 436.577 4.947 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 224363623 JJDJNAIQDIUBKB-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224803842 AAXOKGLSDWLKIR-IBGZPJMESA-N 430.976 4.588 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 224943763 DNFGXYZHPMZNRU-INIZCTEOSA-N 437.367 4.624 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225125156 LBBRLQTUDLXYPS-QFIPXVFZSA-N 445.003 4.978 0 40 IJAB CCC1(CC)C[C@@H](NS(=O)(=O)Cc2ccc(Br)cc2)c2ccccc2O1 225348363 JWEVSZKCTWUJAG-GOSISDBHSA-N 438.387 4.951 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1 248203756 YFGIYBBEGZATNI-JCGIZDLHSA-N 435.494 4.632 0 40 IJAB Cc1nc([C@@H]2CCN(CC3CCCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1 257274913 NNEQYKRGOHNZQN-HSZRJFAPSA-N 432.612 4.677 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccccc1F 408559846 ZKHPXSBOLYNEGN-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408655417 CXBONPMXGNTWJQ-UHFFFAOYSA-N 446.503 4.942 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408682588 JRULHXRNOVAUPD-UWWQBHOKSA-N 445.346 4.972 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408701754 FGPNHYPFTWQKDR-UHFFFAOYSA-N 446.878 4.704 0 40 IJAB COc1ccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 408954007 RKRSKMNBTPNJEK-NDENLUEZSA-N 442.302 4.886 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 409004302 PGLLWXKLAFHBOQ-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1 409179922 PVWYGAHYGGBWNF-UHFFFAOYSA-N 440.590 4.935 0 40 IJAB Cc1cc(C)nc(Nc2cc([C@H]3CCCCN3C(=O)/C=C/c3ccccc3)nc(C)n2)n1 585293055 VOEBJLKWXSAYLS-CHHLAKQQSA-N 428.540 4.702 0 40 IJAB Cc1nn(-c2ccc(Br)cc2)c(C)c1CNC[C@H]1OCCc2ccccc21 603516658 YDYRLTFZFQLYKC-JOCHJYFZSA-N 426.358 4.655 0 40 IJAB CCOC(=O)C[C@@H](NC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1)c1cccc(OC)c1 604078284 XKXOCIOLKBUJMB-AUUYWEPGSA-N 438.446 4.769 0 40 IJAB Cc1ccc(-c2cccc([C@@H]3NC(=N)Nc4nc5cc6c(cc5n43)OCCCO6)c2)cc1 639408286 ZTMILCJGMVZYMK-HSZRJFAPSA-N 425.492 4.670 0 40 IJAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(C(C)C)no1 2037784261 WARBWXFMKUGBHC-CTYGKYNXSA-N 449.595 4.803 0 40 IJAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)Cc3cccc(Cl)c3)CC2)cc(C)c1Cl 2037912515 NEGSACHXOADKOF-HSZRJFAPSA-N 436.379 4.975 0 40 IJAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)cc4)c3n2)c1 883796 DCUKSRMIMXUIFC-UHFFFAOYSA-N 426.398 4.984 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c2c1 927354 JJMANMWRRSFEPO-UHFFFAOYSA-N 448.615 4.972 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(Cl)c4)n12)CCCC3 1372246 KVHPRDLXVWTJQQ-UHFFFAOYSA-N 443.985 4.910 0 40 IJAB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1-c1ccc(Cl)cc1 2353258 IRHRGDRIRGKXSN-UHFFFAOYSA-N 445.885 4.878 0 40 IJAB COC(=O)[C@@](NC(=O)Nc1cccc(Cl)c1)(c1c[nH]c2ccccc12)C(F)(F)F 2504006 WIMFIMPMIYATHK-SFHVURJKSA-N 425.794 4.574 0 40 IJAB COc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc(OC)c1OC 2630442 WZSCINWUEKLROC-UHFFFAOYSA-N 435.505 4.879 0 40 IJAB COC(=O)c1cc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc(C(=O)OC)c1 2745573 ITSKISPKNALMOQ-UHFFFAOYSA-N 446.484 4.789 0 40 IJAB O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccco1)c1ccccc1OCc1ccccc1 2746553 LJBIODDHZZQLAB-XMMPIXPASA-N 439.471 4.770 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)SC2=N[C@H](C(C)C)C(=O)N2c2ccc(C)cc2)cc1 3249275 FXKNDJMOWPJUOF-LAUBAEHRSA-N 437.565 4.685 0 40 IJAB COc1ccc2nc(NC(=O)CSc3nnc(Nc4ccccc4C)s3)sc2c1 3263165 SLYVOISLNUMBPE-UHFFFAOYSA-N 443.579 4.939 0 40 IJAB COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1 5218756 IHCWICSXMPBRIK-QDSKXPNFSA-N 428.960 4.655 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)OC(C)(C)C)n1CCc1ccccc1 5362527 IBYXBIVVNYFMLG-UHFFFAOYSA-N 425.554 4.630 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)Nc3cccc(Cl)c3)C(C)C)n2)cc1OC 6190537 ZLEPPOIXJQSGGA-UHFFFAOYSA-N 430.892 4.850 0 40 IJAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3OC)CC2=O)cc1 8845029 UFWVWGVMTLINAU-IBGZPJMESA-N 427.504 4.622 0 40 IJAB CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cccc(OC)c2o1 8884963 KINPVPDHPBZYIY-ZDUSSCGKSA-N 447.520 4.810 0 40 IJAB CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)c1 9184781 MIRXWCRVXPSBGS-VWLOTQADSA-N 440.503 4.712 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c1 9236919 RZBSGOXCJDMENS-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2 9239592 DTMMJUMCBYNLAO-VXKWHMMOSA-N 435.597 4.808 0 40 IJAB O=C(CNC(=O)c1cccs1)Nc1ccc(Oc2ccc(Br)cc2)cc1 9440071 LRWJTMHFCNTZPR-UHFFFAOYSA-N 431.311 4.671 0 40 IJAB Cn1c(Cc2cccs2)nnc1SCC(=O)N[C@@H](c1ccccc1)c1cccs1 9477270 CXBXOEOEHMAOID-FQEVSTJZSA-N 440.619 4.527 0 40 IJAB CCCCn1nc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c2ccccc2c1=O 9507256 LXEMJRFUYZELRC-UHFFFAOYSA-N 440.475 4.851 0 40 IJAB Cc1cccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc4c(cc32)OCO4)c1 9610766 FKEQOROGWQMZRN-UHFFFAOYSA-N 425.484 4.935 0 40 IJAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9634630 PPGFNSUYKMCKGU-UHFFFAOYSA-N 430.917 4.774 0 40 IJAB COc1cc(C(=O)NCCCn2nc(C)cc2C)ccc1OCc1ccc(Cl)cc1 9670609 FLMLGHCBNDDPPB-UHFFFAOYSA-N 427.932 4.561 0 40 IJAB COc1ccc(-c2noc(CN(C)C(=O)c3ccc(-c4ccccc4)cc3)n2)cc1OC 9698544 ZVJLBYSJSXZOCG-UHFFFAOYSA-N 429.476 4.693 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)CCC2 9788856 BPGGNVOYIYBHCG-MRXNPFEDSA-N 445.548 4.589 0 40 IJAB CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)c3cccnc3)n2)cc1 9847138 BKGQNGVPGFNELS-UHFFFAOYSA-N 440.551 4.711 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)C(C)C)cc3)n2)cc1C 10253563 KWYQOFXDMMDNPE-UHFFFAOYSA-N 430.551 4.562 0 40 IJAB Cc1ccc(SCCNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 10315299 FNYGMHSLQJINRB-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 10370253 WHTDHSBHURCOAU-UHFFFAOYSA-N 443.594 4.813 0 40 IJAB O[C@H](c1cccnc1)c1ccccc1N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12089566 PUZPZDAQUYSBSV-HSZRJFAPSA-N 427.470 4.504 0 40 IJAB O=S(=O)(Nc1cnc(-c2ccccc2)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12649090 MTMYKRXPDSLVEB-UHFFFAOYSA-N 447.360 4.982 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(S[C@H](C(=O)N(C)C)c3ccccc3)[nH]c(=O)c12 12739819 VDZFONMQURCKFI-ACJLOTCBSA-N 429.611 4.803 0 40 IJAB CCCCN1C(=O)[C@@H]2CS[C@@H](c3ccc(OC)c(COc4ccccc4F)c3)N2C1=O 13758918 NOWUBPCUQAMEMO-AVRDEDQJSA-N 444.528 4.592 0 40 IJAB COC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccc(Cl)c2)cc1 14129539 LYORUHDGCZVBTH-UHFFFAOYSA-N 429.925 4.518 0 40 IJAB C[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C12CC3CC(CC(C3)C1)C2 14251669 UNABDHQHUWJTBD-JZBBYPHDSA-N 439.625 4.517 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(F)c(Cl)c4)n3C)oc12 15019528 JLSKWAJINBJNNS-UHFFFAOYSA-N 446.891 4.760 0 40 IJAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(C(C)C)C(C)C)CC2=O)cc1 15922075 SBLACNFRFNAOSI-NRFANRHFSA-N 446.595 4.765 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 16323252 SHLPXEJTMCXQGZ-UHFFFAOYSA-N 436.474 4.857 0 40 IJAB Cc1ccccc1C1=N/C(=C\c2ccc(/C=C3/N=C(c4ccccc4C)OC3=O)cc2)C(=O)O1 16362633 VJCPCEDNBSWHBE-REPVBDINSA-N 448.478 4.992 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 17098690 QIDQOSZLIQJBQN-UHFFFAOYSA-N 433.942 4.608 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c(Cl)c1 17099224 ZXCTWXBALYRLQZ-UHFFFAOYSA-N 434.879 4.775 0 40 IJAB Cc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)ccc1Cl 17099351 YTDVAJPYRLBKBD-ZDUSSCGKSA-N 434.989 4.977 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 19690051 QHAJKKLNCXRGJN-KRWDZBQOSA-N 427.961 4.605 0 40 IJAB CCCOc1ccccc1CN(C)Cc1nc(C)c2c(n1)N(Cc1ccccc1)C(=O)CC2 19698588 YGBOLKSWSNWYLJ-UHFFFAOYSA-N 444.579 4.685 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)Cc2ccccc2)CC1 19700040 KNPHENHECWZSGN-UHFFFAOYSA-N 440.587 4.802 0 40 IJAB CCOc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 20482767 PTHBPDMYHLGRIA-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CCCCn1nnnc1NCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 20594946 BPYCLVSJACPTRB-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 21913980 OOGMABWOILSSQL-JTSKRJEESA-N 431.561 4.756 0 40 IJAB Cc1nc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n(C[C@H]2CCCO2)c1C 22092470 NSMKPOFWTGUTQV-MAUKXSAKSA-N 431.627 4.689 0 40 IJAB CCO[P@@](=O)(c1ccccc1)[C@@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 26962937 MWFYWIUBMVSTSX-DXPJPUQTSA-N 438.650 4.892 0 40 IJAB Cc1c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)oc2ccc(F)cc12 27995444 XEWOBYHTHXNXEZ-CQSZACIVSA-N 442.512 4.592 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)NCc1cccc(NC(=O)c2cccnc2)c1 30667678 AKYUOZMMXBXPLQ-UHFFFAOYSA-N 428.517 4.696 0 40 IJAB COc1ccc(CC(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)cc1 32609852 UTIHNDDDHGGQNZ-UHFFFAOYSA-N 433.430 4.745 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccccc1NCC(=O)N1CCc2sccc2C1 32888256 MEMYPTMNMJDCAJ-UHFFFAOYSA-N 425.941 4.651 0 40 IJAB Cc1cccc(NC(=O)COc2cccc(-c3noc(COc4cccc(C)c4)n3)c2)c1 33327458 PUSZGEHCTQIXEP-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1cccs1)N(C(=O)c1ccccn1)c1ccccc1F 35291387 LGFDGYRECMVSIQ-QHCPKHFHSA-N 445.519 4.987 0 40 IJAB COCCNc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(C(F)(F)F)cc3)n2)cn1 35425227 GXPWKAZDVPDZNN-SFHVURJKSA-N 447.461 4.546 0 40 IJAB biogenic,in-vitro C[C@H]1CN([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C[C@H](C)O1 36370408 HVIZJPUXJDKRCE-DCGLDWPTSA-N 444.944 4.608 0 40 IJAB C[C@@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1)c1ccccn1 36393207 YNYPNFLPZAJJNG-CQSZACIVSA-N 439.928 4.652 0 40 IJAB Cc1ccc2c(Nc3cccc(Br)c3)c(C(=O)N3CCSCC3)cnc2n1 49004951 VJMKJEIAIMVLGV-UHFFFAOYSA-N 443.370 4.633 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Cn3cnc(C(=O)NCc4ccc(F)cc4)c3)cc2)cc1 49422055 XAKDDUBZYKICQB-UHFFFAOYSA-N 442.494 4.561 0 40 IJAB COc1ccc([C@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)c(OC)c1OC 49545351 CGFDWTGCWGLFAT-MRXNPFEDSA-N 427.888 4.734 0 40 IJAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)C1 57487928 KSGOSCIUIUZCFU-KBPBESRZSA-N 448.013 4.697 0 40 IJAB COc1cccc(Cn2cnc3sc(-c4nc(-c5cccc(C)c5)no4)c(C)c3c2=O)c1 67260281 JTPAWMZYSLEDJG-UHFFFAOYSA-N 444.516 4.849 0 40 IJAB C[C@H]1CN(c2ccc(NC(=O)N(C[C@H](O)c3ccccc3)CC(C)(C)C)cc2)C[C@@H](C)O1 72313631 XEMRTSPOVFHAJK-ROKPMTFOSA-N 439.600 4.914 0 40 IJAB COc1cc(C)c(CN2CCC[C@H](c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1OC 72340884 HKJMJZCUUAACDS-INIZCTEOSA-N 448.489 4.762 0 40 IJAB CC(C)(C)OC(=O)Nc1cc(-c2c[nH]nc2[C@H]2CCCN2C(=O)OC(C)(C)C)ccn1 72357486 PYTVNVFNNFZBFL-MRXNPFEDSA-N 429.521 4.891 0 40 IJAB COc1cc(-c2cc(C(=O)NCc3ccccc3-c3ccsc3)[nH]n2)cc(OC)c1OC 96122941 TUTXHEAIEKABKY-UHFFFAOYSA-N 449.532 4.761 0 40 IJAB OC1(c2cccnc2)[C@H]2CCC[C@H]1CN(Cc1cccc(OCc3ccc(F)cc3)c1)C2 100148659 GKKLVCFSCMQNMX-ZEQRLZLVSA-N 432.539 4.919 0 40 IJAB Cc1ccc(CCNC(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccccc34)c2)cc1 101378995 HAKROCSLFPHGLS-WNCULLNHSA-N 441.531 4.737 0 40 IJAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2 103100340 YAODRSGNQOMBJQ-KBAYOESNSA-N 441.549 4.900 0 40 IJAB CN=[S@@](=O)(OCCCCCO[S@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 104191600 WVWZTMFOTWEAKM-VMPREFPWSA-N 438.615 4.951 0 40 IJAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 106687774 PBUBCOMLJIMSQO-WQRHYEAKSA-N 431.897 4.518 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2)cc1OC 108948682 NJECCGVSUUKDAW-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220433110 HJNKHVCOGSIAQF-ZDUSSCGKSA-N 443.396 4.911 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220735420 ZJCXZFMCSPLLMA-KRWDZBQOSA-N 448.894 4.851 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N(C)Cc3ccccc3)cc2)S(C)(=O)=O)c1 222383435 HRCJGNDVENVKAY-UHFFFAOYSA-N 436.577 4.542 0 40 IJAB O=C(c1cnc(-c2ccc(Cl)cc2)nc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 222608651 HBRFXHJJOYCVSJ-UHFFFAOYSA-N 446.860 4.778 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223189463 KEYCNZLSHBDVDC-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC(C)(C)C)cc1 223622070 VYNAISCOKPAMOY-DEOSSOPVSA-N 438.612 4.912 0 40 IJAB COc1ccc(-c2nnc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)s2)cc1 223853868 HTVXIXJATJAHEW-UHFFFAOYSA-N 442.972 4.718 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 224152475 YXCLFGPOXBHYPX-JOCHJYFZSA-N 428.960 4.585 0 40 IJAB O=C(NC[C@@H]1CCCO1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224940715 WUWLVWHPDNAJKS-INIZCTEOSA-N 427.298 4.680 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 224975388 GZMXLCACEWXNRX-INIZCTEOSA-N 437.367 4.624 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225583029 NUEISTFFMXRTBF-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 225639257 VYRPLKLRGQDHNC-GCJKJVERSA-N 430.976 4.749 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 225650150 CWBAXKLDHNZMCW-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB COc1ccc(SCCCNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 225803861 ZCRWSNFTSPIBIF-UHFFFAOYSA-N 443.638 4.790 0 40 IJAB CCOc1cc(C(=O)O)cc(Br)c1OCc1cccc(Br)c1 226326464 WOYWTCZNIQABQJ-UHFFFAOYSA-N 430.092 4.888 0 40 IJAB Cc1ccc(NC(=O)CN2CCC[C@@H]2Cc2c(C(=O)O)sc3ccccc23)cc1F 257235394 GXQGAKLNYJDFRH-MRXNPFEDSA-N 426.513 4.693 0 40 IJAB COc1ccc(S(=O)(=O)NC2CCCCCC2)cc1NC(=O)c1ccc(Cl)cc1 408553483 WTDXBSDCABRVRN-UHFFFAOYSA-N 436.961 4.602 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccccc4)CC3=O)cc2)cc1 408641523 COASAAJVGFBYTC-HXUWFJFHSA-N 429.472 4.566 0 40 IJAB CCOC(=O)C1=C(C)N(C)C(SC)=N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 408730148 FSSVCSWGKXQBFV-JOCHJYFZSA-N 440.565 4.817 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)c1 408908081 SZZLSGGLFCSTHE-UHFFFAOYSA-N 426.563 4.835 0 40 IJAB CCc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 409027909 VGMAUWFXARXCBS-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409234149 MKTHVNQYPJHNLL-YRIIZNAFSA-N 428.485 4.678 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 523402379 OAMLLDYQFIVTKN-SANMLTNESA-N 439.559 4.535 0 40 IJAB COc1ccccc1-c1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)CCO)cc1 585261193 CEZYIXYZICXDCS-DEPPARLUSA-N 449.591 4.743 0 40 IJAB Cc1nccn1CCC(=O)N1CCCCCCCN(C(=O)CC(C)C)c2ccccc2C1 643553366 OPDXODMMUXSBDK-UHFFFAOYSA-N 438.616 4.954 0 40 IJAB O=C1O[C@]2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CN1c1cccc(Cl)c1 1848355703 HZMQLJXPTFRKFY-FQEVSTJZSA-N 440.849 4.587 0 40 IJAB Cc1cnc(Nc2cccc([C@H]3CN(C(=O)CCc4cccc(Cl)c4)CCO3)n2)s1 2037834391 AUEPEEWBGDEINX-LJQANCHMSA-N 442.972 4.776 0 40 IJAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)cc3N2)cc1 865305 ZQQYJBOQBVGPFO-FUHWJXTLSA-N 432.402 4.510 0 40 IJAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n21 1368704 ATMGRWPOUWYSDX-UHFFFAOYSA-N 446.620 4.810 0 40 IJAB COc1ccc(-c2oc3ccc(C)cc3c(=O)c2OCC(=O)Nc2ccc(F)cc2)cc1 1951711 VDVUDVHCHDWMMB-UHFFFAOYSA-N 433.435 4.934 0 40 IJAB COC[C@@H](C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12 2284282 XMVDBHBZYZHMFM-LLVKDONJSA-N 445.306 4.654 0 40 IJAB Cc1ccccc1-c1nc2s/c(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n2n1 2383587 LWFZRWQYPGFDKR-ZHZULCJRSA-N 447.604 4.975 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3cccc(F)c3)c3ccc(OC)cc3c2=O)cc1 2693376 YEDLPTFWYLWQCT-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ncc(C(F)(F)F)cc1Cl 3255728 UAXZMFUCJMRCIF-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1 3316473 ZXQFFDUCBBBMLG-CQSZACIVSA-N 441.582 4.976 0 40 IJAB Cc1ccc(OCCSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3338492 PABZEEJYSZISPZ-UHFFFAOYSA-N 428.517 4.513 0 40 IJAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNC(C)(C)C)cc12 3628273 QWRBDZAGQWEUKN-HXUWFJFHSA-N 438.568 4.552 0 40 IJAB COC(=O)c1ccc(Cn2c([C@@H](NC(=O)c3ccccc3)C(C)C)nc3ccccc32)cc1 8617814 WMVXQZKARWXFOV-DEOSSOPVSA-N 441.531 4.998 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 8810673 UHKPFPQWUKMFKF-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc1O2 8961281 XUTFUPYCRCFQLQ-UHFFFAOYSA-N 432.860 4.946 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1CCc1cccs1 9172073 NKXOKIBMLGTPLB-UHFFFAOYSA-N 426.567 4.773 0 40 IJAB O=C1CCc2cc(C(=O)CSc3nnc(-c4ccco4)n3C3CCCCC3)ccc2N1 9500570 VZEPYHHUAMTCLE-UHFFFAOYSA-N 436.537 4.903 0 40 IJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 10512880 JPRCOTYAOYVBDX-CQSZACIVSA-N 444.940 4.678 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1Cc1ccco1 12495340 ZBXWQHKKODWJRN-UHFFFAOYSA-N 448.548 4.943 0 40 IJAB COC(=O)c1cccc(CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccccc2)c1 12528642 JYUXCKKJLNWERT-GOSISDBHSA-N 436.581 4.893 0 40 IJAB Cc1cc(C)c2nc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cc(C)c2c1 12542614 LXWVLKICCZQLJD-UHFFFAOYSA-N 430.476 4.810 0 40 IJAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)n2)C1 12733746 SDGFUFWKEUNECV-HOTGVXAUSA-N 438.553 4.719 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc3scc(-c4ccc(F)cc4)n23)cc1 12878462 XSEDYLFTAMVFGA-UHFFFAOYSA-N 426.498 4.530 0 40 IJAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(C)(C)C)C1=O 13114431 LMVDWDFQKISJPT-VWLOTQADSA-N 439.531 4.699 0 40 IJAB COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccccc2C)cc1OC 13136082 OWGMEXXMECNPAB-UHFFFAOYSA-N 443.547 4.773 0 40 IJAB biogenic CCn1c(SCC(=O)Nc2cc(OC)c(OC)cc2C)nnc1-c1ccc(Cl)cc1 13163291 YHHJDCAHGZIGJN-UHFFFAOYSA-N 446.960 4.675 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1 13514227 PSYAAULYEGPABG-UHFFFAOYSA-N 441.622 4.947 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2nn3cnnc3s2)c1 13568958 KXGRNDOGBVSZTN-JTQLQIEISA-N 434.308 4.566 0 40 IJAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)N3CCCC3)cc2c1 13584444 HKWUDTKDVNCRCZ-UHFFFAOYSA-N 448.997 4.757 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 13842132 JPNOKWFJNLVQHU-UHFFFAOYSA-N 430.961 4.649 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 17098939 IIWHZDPSHDDCQA-UHFFFAOYSA-N 434.517 4.569 0 40 IJAB COc1cc(CN2CC[C@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)ccc1OC(C)C 19704654 YCFGAOLUNMUEAW-IBGZPJMESA-N 439.531 4.913 0 40 IJAB Cc1cccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)n3c2nc2ccccc23)c1 19819442 TVCSSWQJMOZQNB-JOCHJYFZSA-N 446.457 4.740 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)sc2c1CCCC2 20106854 JVTIEMJOXUYTBD-MRXNPFEDSA-N 426.582 4.898 0 40 IJAB Cc1ccc([C@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCC2)o1 21659773 DMMUSRUTVBYERN-KRWDZBQOSA-N 431.330 4.972 0 40 IJAB O=C(Cc1coc2ccc3ccccc3c12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 23967740 OKUMHNAEIKMUGN-UHFFFAOYSA-N 425.488 4.635 0 40 IJAB C[C@@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 24850625 AJGGIFIFXREVTI-QGZVFWFLSA-N 442.544 4.758 0 40 IJAB CC(=O)N1[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)CS[C@H]1c1ccc(C)cc1 27118173 XXUVPSTZJDJBAG-CTNGQTDRSA-N 437.392 4.623 0 40 IJAB C[C@@H](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)C(c1ccccc1)c1ccccc1 31379595 RBZOUUNDHPDWOZ-NTKDMRAZSA-N 428.532 4.755 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccccc1 32721559 SFUQUWYOZJLZJJ-AWEZNQCLSA-N 433.480 4.556 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)c1ccc(OC)cc1 33546208 WABYHEHCNZVDMJ-UHFFFAOYSA-N 425.554 4.984 0 40 IJAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4C(c5ccccc5Cl)=NO[C@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 33821752 VOBRPUMLTGDMEW-JWTOYNMASA-N 442.902 4.668 0 40 IJAB COc1cc(/C=C/C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc(OC)c1OC 35586191 XIXMTKXGLGKRBG-VMPITWQZSA-N 441.534 4.892 0 40 IJAB COc1ccc(C(=O)N[C@H](Cn2cccn2)C(C)(C)C)cc1COc1ccccc1Cl 36611235 AGLCCJOYSSRMKA-JOCHJYFZSA-N 441.959 4.969 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)N[C@@H]1CCC[C@H](OCC(F)(F)F)C1 40080987 MCSQUHONUWDWJM-CABCVRRESA-N 443.491 4.599 0 40 IJAB O=C(O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2cccc(Cl)c2Cl)cc1 40266727 GIWGMSXHQQAUMF-GOSISDBHSA-N 431.279 4.594 0 40 IJAB CCOc1cc(C(=O)NCC2CCN(Cc3ccsc3)CC2)cc(OCC)c1OCC 43972095 LNBHLQQZECBYGB-UHFFFAOYSA-N 446.613 4.586 0 40 IJAB Cc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)cn1 49422222 LQNAAYOBYSKVAN-UHFFFAOYSA-N 428.467 4.884 0 40 IJAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2ccc(OC)c(OC)c2)cc1 67297577 DDYKMIQENCDPEO-RFBIWTDZSA-N 430.460 4.943 0 40 IJAB CC(C)N1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)c1ccccc1N2 67341716 JZHVDXXVNPIPRB-UHFFFAOYSA-N 444.551 4.709 0 40 IJAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 69055511 KYMGRLZBSPJQSH-BBATYDOGSA-N 429.294 4.903 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccc(NC(=O)OC(C)(C)C)nc2)cc1 72214357 YREIUQVPBLZNIE-IBGZPJMESA-N 431.558 4.653 0 40 IJAB COCCNc1oc2c(c1-c1cc(OC)c(OC)c(OC)c1)c(=O)oc1ccc(C)cc12 95116751 HSTKNPRYIDYVLN-UHFFFAOYSA-N 439.464 4.599 0 40 IJAB O=C(NCc1cc(F)cc(F)c1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 96062741 GCIXXWQCCLJKBT-UHFFFAOYSA-N 445.473 4.625 0 40 IJAB O=C(N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1)C1(c2ccc(Cl)cc2)CCCC1 96099450 BQPALAWZNLONAD-UHFFFAOYSA-N 449.975 4.756 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)c1 96113759 NQUPZXGEUDOVIB-UHFFFAOYSA-N 432.476 4.994 0 40 IJAB biogenic COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)c(OC)c1 96221178 NBDRTDKZCYFVDR-LJQANCHMSA-N 444.439 4.624 0 40 IJAB biogenic CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C)cc2)CCC3)CC1 96939883 BNZKCYOQAGFCBW-PYCFMQQDSA-N 439.559 4.724 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118930176 WOJKRRDDERNLBU-FFGPEQGASA-N 430.629 4.973 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)N[C@@H](CC)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 220680925 VUDSLNGENPMAJV-XZOQPEGZSA-N 446.613 4.514 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220713371 SSDVHHRZQFCLRU-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)CC2 223102276 UTZVGWRYZLGWHO-UHFFFAOYSA-N 425.326 4.697 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1-c1nccs1 223451382 MSUYWCIKRULVLA-SFTDATJTSA-N 446.605 4.513 0 40 IJAB CC(C)Oc1cccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1 223558883 XOJCEOJQEXBPFR-MOHJPFBDSA-N 432.520 4.587 0 40 IJAB COc1ccc(S(=O)(=O)NCc2cccc(Oc3ccccc3)c2)cc1Br 223729458 FPBMNGBNCNYKMI-UHFFFAOYSA-N 448.338 4.729 0 40 IJAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 224101880 DRGQSYBGCLFTST-LJQANCHMSA-N 442.987 4.546 0 40 IJAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 224463834 VWSAVAOOGVUONT-GOSISDBHSA-N 442.585 4.820 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 224981583 BDMIRSRBZNWMKC-UHFFFAOYSA-N 436.577 4.851 0 40 IJAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1C1CCCC1 225031829 MVULOEQZTFWOGT-DHIUTWEWSA-N 446.576 4.574 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225496679 XNNSHMCQLNAIOK-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB O=C(c1ccc(-n2cccc2)cc1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 225539054 CJLVRPIOXGCELC-GOSISDBHSA-N 430.483 4.761 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc(-c3cccc(Cl)c3)no2)CC1 225809290 XPXJNMOXSDPAGR-UHFFFAOYSA-N 445.350 4.633 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCCCC3)n2)C1 226011164 MMFZMBLYYFILOO-OKILXGFUSA-N 429.556 4.987 0 40 IJAB COc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccncc3)CC2)cc1C 257256772 KMVLDMRWMMXQGO-JKIUYZKVSA-N 444.579 4.797 0 40 IJAB CCOc1cc(CN2CCO[C@]3(CO[C@@H](c4ccccc4)[C@H](C(C)C)C3)C2)ccc1O 257302777 SEJCQLFQTSCZIG-HRNNMHKYSA-N 425.569 4.796 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCn4ccc(C)n4)CCOCC3)c2)c1 257342188 ZNLWPRSYOFUDHS-UHFFFAOYSA-N 431.580 4.631 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260922312 GFULXTQKRXUZPD-CVDCTZTESA-N 442.625 4.604 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4S[C@H]4C=CC=C[C@@H]43)n2)cc1 408541553 BZSJDBNJLPZTOO-HKUYNNGSSA-N 448.573 4.575 0 40 IJAB O=C(c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCCC1 408607662 NEAQHKQOKOHUHA-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccccc2)cc1 408696386 ASXLZMKGEBKCIJ-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 408782159 WITDZRGWNACAMX-VWLOTQADSA-N 448.544 4.730 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 409195347 HWSXUGMXEQVKQF-UHFFFAOYSA-N 434.989 4.831 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1Cl 409411442 WWPZXIPJXSZVGI-UHFFFAOYSA-N 440.801 4.867 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1Cl 724982 DFOLBDMGOKFASG-UHFFFAOYSA-N 439.968 4.925 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(Cl)cc1 1105941 SNPHAZHRWGPPJE-UHFFFAOYSA-N 432.973 4.918 0 40 IJAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)N1CCCCCC1 1339577 FTHXRYZOBMFSAM-UHFFFAOYSA-N 441.626 4.590 0 40 IJAB CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(F)cc2)c1 1394773 UZPRLOJMQORKTQ-UHFFFAOYSA-N 427.457 4.559 0 40 IJAB COc1ccc(-c2csc(N3N=C(/C=C/c4ccco4)C[C@]3(O)C(F)(F)F)n2)cc1 1411806 LKECYMUGOAETPH-AIADIJKESA-N 435.427 4.942 0 40 IJAB CCCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)C)cc2)c2cc(Br)ccc21 2478960 VHTSPGSRKUHMAQ-QFIPXVFZSA-N 430.342 4.790 0 40 IJAB COc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(OC)c1 2629510 LAFBJTRLNOBITH-UHFFFAOYSA-N 448.500 4.776 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2)c2ccccc23)cc1C 2693121 SJLWKRIIJJQRIA-UHFFFAOYSA-N 447.495 4.610 0 40 IJAB Cc1cc(C)c(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)c(C)c1 2697085 ZAWMRUFUSXUVSJ-HXUWFJFHSA-N 436.577 4.547 0 40 IJAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)O)C(C)C 4029018 LZUTZMLQVVETPU-DTNFVVRKSA-N 437.621 4.645 0 40 IJAB biogenic CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O 6149782 FJTORTLJKWRAKD-UHFFFAOYSA-N 441.572 4.743 0 40 IJAB C[C@@H](O)c1cccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 8444554 NGFZCYZIFJLMFQ-XQAQDONZSA-N 436.459 4.911 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)cc1 8603836 JAVYDQRTHIKQCK-UHFFFAOYSA-N 445.544 4.775 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2ccc(-n3cccn3)cc2)nc1 8725787 TVXPFKIHTZFYHT-UHFFFAOYSA-N 442.610 4.513 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1)c1ccccc1 8810029 CUSJOIMQOFIAQJ-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(C)c3)cs2)c1 8851105 MJZRLZMWIVQOGC-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB Cc1nnc(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)n1C1CC1 9056327 CEJJCLCFCWYMID-UHFFFAOYSA-N 430.537 4.505 0 40 IJAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)c4ccccc4Cl)s3)CC2=O)c1 9199254 HNLYDZQPNAJHMH-CQSZACIVSA-N 426.929 4.581 0 40 IJAB CCc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1 9412375 FGHTYIXVLJIJJO-HZPDHXFCSA-N 431.627 4.549 0 40 IJAB O=C(CNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)Nc1ccccc1F 9892747 ZZKAHYMWHHPAAD-UHFFFAOYSA-N 429.459 4.549 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1 9990273 ZXHIXALLEGEBBP-UHFFFAOYSA-N 445.968 4.715 0 40 IJAB COc1cccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3OC)C[C@@H]2c2ccccc2)c1 10060392 KMZLTTWIRSLQHT-DHIUTWEWSA-N 440.503 4.677 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 10449690 XTYBFJOJYJZRFT-QGZVFWFLSA-N 440.952 4.513 0 40 IJAB COC(=O)c1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(SC)cccc3s2)cc1 10822706 FLUFRMAZPCBLQX-INIZCTEOSA-N 442.562 4.631 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 12643262 KUVCKLNWYNEHGS-GZAZSINKSA-N 448.658 4.575 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2sc(-c3ccsc3)nc2C)c1 12893028 SFYGPMNVKKXIIB-UHFFFAOYSA-N 449.623 4.771 0 40 IJAB O=C(COc1ccc(C2SCCCS2)cc1)OCC(=O)c1c[nH]c2ccccc12 13039315 HMPODJDCOKAIBX-UHFFFAOYSA-N 427.547 4.842 0 40 IJAB CCc1nnc(NC(=O)CSc2ncnc3c(-c4ccc(Cl)cc4)nsc23)s1 13512666 RRTDHFISCBLXRD-UHFFFAOYSA-N 448.986 4.551 0 40 IJAB Cc1c(C(=O)N2CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn34)C2)oc2ccccc12 14075549 GQRPBPGJPWDKAL-CQSZACIVSA-N 428.414 4.823 0 40 IJAB CN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C1CCCCC1 15912830 KXGDZFAMRRELRB-UHFFFAOYSA-N 435.499 4.626 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)cc1 16293515 ALFWVPBUXTVXLY-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1OCC 16753293 YGRDQRBKLJQHEY-UHFFFAOYSA-N 431.876 4.513 0 40 IJAB O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)NCc1ccc(F)cc1 17155840 LRFHSGXUGPKASH-UHFFFAOYSA-N 426.904 4.597 0 40 IJAB COc1ccc(OC)c(Nc2nc(N3CCC[C@@H](C)C3)nc3c2cnn3-c2ccccc2)c1 17245728 ZCPUKTTXOZKRMO-QGZVFWFLSA-N 444.539 4.813 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H](C)c2ccccc2)c2ccccc23)cc1 20355923 WFFAIUONGFTTTE-KRWDZBQOSA-N 443.532 4.592 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1Cl 20610798 RLAVFYDIDUGXMJ-UHFFFAOYSA-N 447.676 4.690 0 40 IJAB COc1cccc(-c2nc(CSc3nc4ccccc4n4c(C)nnc34)c(C)o2)c1OC 21657969 FNONKJMRTRUHPJ-UHFFFAOYSA-N 447.520 4.859 0 40 IJAB C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CCN(CCOc2ccccc2Cl)CC1 22784624 KLSLKMDLBURRPC-IBGZPJMESA-N 437.971 4.517 0 40 IJAB Cc1cc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@]2(O)C(F)(F)F)ccc1Cl 32101214 JKXGPXGOUFODKZ-SFHVURJKSA-N 447.240 4.568 0 40 IJAB O=C(NCc1ccc(Cn2cncn2)cc1)c1ccccc1-c1ncc(-c2ccccc2)o1 32904438 BCPNVHSLESZLQC-UHFFFAOYSA-N 435.487 4.578 0 40 IJAB O=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)Nc1ccccc1F 33068305 WSUKKYZASMOSGG-UHFFFAOYSA-N 438.846 4.710 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2cccc(F)c2)sc2c1CC[C@@H](C)C2 33650943 OYFUGLAAPPJEMK-HUUCEWRRSA-N 432.561 4.648 0 40 IJAB COc1ccc(C)cc1CN1CCC[C@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 35360900 LOIOGLKPSFDZTF-REWPJTCUSA-N 435.593 4.843 0 40 IJAB CC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(-n3cnc4ccccc43)cc2)c1 40040788 PORJDGMKEIZUBL-KRWDZBQOSA-N 433.533 4.610 0 40 IJAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2ccccc2F)cc1 40485768 CXCRRFAYVKVPLE-HSZRJFAPSA-N 433.435 4.616 0 40 IJAB COc1cccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccccc4C)c3)cc2)c1 49422221 ADYRSVBYUHATSH-UHFFFAOYSA-N 440.503 4.753 0 40 IJAB Cc1cc(C)n(-c2ccc(CNC(=O)c3cc4ccccc4oc3=O)c(C(F)(F)F)c2)n1 63332036 XDWRJCCDNZWSPO-UHFFFAOYSA-N 441.409 4.544 0 40 IJAB Cc1cc2nc(C3CCN(Cc4cccn4-c4cccnc4)CC3)cc(C(F)(F)F)n2n1 72340795 NJNNICVPSVWNAS-UHFFFAOYSA-N 440.473 4.622 0 40 IJAB Cc1cccc(Nc2ccc(C3CCN(C(=O)CCN(C)c4ccccc4F)CC3)nc2)n1 72374360 HAULOODJOMQGAB-UHFFFAOYSA-N 447.558 4.900 0 40 IJAB O=C(Nc1nnc(CCOc2ccc(Cl)cc2)s1)c1ccccc1Br 95116494 RILLIQIGTXCNIC-UHFFFAOYSA-N 438.734 4.828 0 40 IJAB Cc1ccc(S[C@@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 96234433 ZGDNXRGQMRCVPJ-AWEZNQCLSA-N 446.370 4.947 0 40 IJAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 208924225 MKHLZLMQFAQWNV-MOPGFXCFSA-N 438.549 4.511 0 40 IJAB Cc1ccccc1CSCCNC(=O)COc1ccc(Br)cc1Cl 218943687 NIONUQQJEBMSTC-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB CSc1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220434546 CWFHYAOMBYJRHP-NSHDSACASA-N 433.382 4.509 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 220440608 UCHDFXRRTQRVEC-LSDHHAIUSA-N 443.396 4.642 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 222402064 KOWVSWCOAKIBTH-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccc(C)c(C)c1 222637747 KVCBDJWOSFEUGT-QFIPXVFZSA-N 430.614 4.734 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c1 222988978 BUZMSJYORGCHOE-FQEVSTJZSA-N 442.625 4.606 0 40 IJAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223357174 HASJYZUPWZWCKG-XZOQPEGZSA-N 430.533 4.647 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 223632327 WTALOUHWTMWFQD-JOCHJYFZSA-N 442.625 4.900 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1Cl 224038313 UXGSGVUSIGLTRW-RTWAWAEBSA-N 443.956 4.839 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224397998 OVNKIGZMORPQEF-UHFFFAOYSA-N 449.359 4.767 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1ccc(CN(CC)S(=O)(=O)c2ccccc2)cc1 224451674 BCYMQQROXHMYSB-UHFFFAOYSA-N 436.577 4.560 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN1c2cc(C)cc(C)c2-c2ccccc2S1(=O)=O 224558393 MTEMKLRVTPBCPP-LJQANCHMSA-N 428.598 4.812 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 224631552 FXUZYCMJXMHOQC-QHCPKHFHSA-N 426.626 4.808 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1C 225669465 RFAQJAJBJWRJHX-IBGZPJMESA-N 430.976 4.525 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)c1 225683228 AYHMETAHJPUFKZ-QGZVFWFLSA-N 434.945 4.724 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2cccc(C)c2)ccc1Cl 225687616 FIEYCYGQPHLFPI-OAQYLSRUSA-N 429.925 4.503 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@H]2CN(C(=O)Cc3csc(C)n3)CCO2)n1 257328215 XERTUWKXONMGTR-JOCHJYFZSA-N 441.984 4.542 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408601701 BIRFYVDGYUDMEU-CJAUYULYSA-N 434.561 4.805 0 40 IJAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3ccccc3F)CC2)cc1 408676466 OHBYHTGEBBDLIW-UHFFFAOYSA-N 441.506 4.585 0 40 IJAB O=C(Nc1ccc2sc(C(=O)N3CCOCC3)cc2c1)c1ccccc1C(F)(F)F 408713072 JEUAAESKGRENJW-UHFFFAOYSA-N 434.439 4.645 0 40 IJAB O=C1c2ccccc2C(=O)N1CN(C(=O)Cc1ccccc1)c1ccc(Cl)cc1Cl 408847857 VLESIQQMIVNRHY-UHFFFAOYSA-N 439.298 4.823 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 408872895 KUASVDKUHINKGE-UHFFFAOYSA-N 431.605 4.531 0 40 IJAB COc1ccc(-c2nc(Nc3ccc(Cl)c(Cl)c3)sc2CC(=O)O)c(OC)c1 408886116 IDMOFDVJGWITPY-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB Cc1cc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)ccc1Cl 409098323 PLNQDFIPUSPDQK-KPHUOKFYSA-N 446.897 4.939 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1O 409133632 MTGLNALJQIYYFJ-OQLLNIDSSA-N 426.332 4.780 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1OC 881648 ZLTBHPYDRLEXBH-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 885033 YHJDBDODWMZOEY-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB CSc1nc2cc(S(=O)(=O)NCCOc3cc(C)ccc3C(C)C)ccc2s1 2171926 DBPIADPABDMWFJ-UHFFFAOYSA-N 436.624 4.807 0 40 IJAB O=C1N(CCc2ccccc2)c2ccc(Br)cc2[C@@]1(O)c1c[nH]c2ccccc12 2463872 SNNDYSAHQYKZHF-XMMPIXPASA-N 447.332 4.756 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3c(C)cccc3C)s2)c1C 2632982 VDTVMYYGOQDSCC-UHFFFAOYSA-N 444.582 4.995 0 40 IJAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4cccc(F)c4)n3n2)n1 2969161 CITXXVQBSRVILP-UHFFFAOYSA-N 432.528 4.765 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1 3347457 LAIMSKPASFCVLL-UHFFFAOYSA-N 433.346 4.514 0 40 IJAB CCC(CC)c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)s1 3362955 XDFIJLOZIGASOE-UHFFFAOYSA-N 444.582 4.519 0 40 IJAB COc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 3429709 JTKWFROUBOVYQN-NSHDSACASA-N 444.746 4.553 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](C)CCc2cn(Cc3ccccc3)c3ccccc23)cc1 3765581 DDOGTLPQQQMUGR-FQEVSTJZSA-N 448.588 4.998 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 4121902 GVMSMENHGQXXSN-UHFFFAOYSA-N 439.968 4.925 0 40 IJAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@H]3CC3(Cl)Cl)CC2=O)c1 8871416 KDOXYKOMLWZQTR-LSDHHAIUSA-N 430.335 4.759 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2oc3ccc(Br)cc3c2C)c1C 8878333 KANRVDLOWOVXFI-UHFFFAOYSA-N 432.270 4.691 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)cc2C)c2sccc23)cc1 9116924 OPYCRJKEZFTNQE-UHFFFAOYSA-N 449.561 4.841 0 40 IJAB COc1ccc(NC(=O)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1OC 9127637 NSKQCKWUHYGVNS-UHFFFAOYSA-N 440.883 4.627 0 40 IJAB COc1cccc(CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)c(F)c3)c3ccccc32)c1 9225832 XRWJIZHRHJZLFD-RUZDIDTESA-N 448.519 4.622 0 40 IJAB Cn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 9377970 JEBLKKYEENHZBM-UHFFFAOYSA-N 428.583 4.815 0 40 IJAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1 9409222 QPHRRUZMPXBBOK-VWLOTQADSA-N 449.551 4.669 0 40 IJAB CCc1ccc(N(C(C)=O)c2nc(CSc3nnnn3C3CCCC3)cs2)cc1 9462665 OTECYQPFFDNFKC-UHFFFAOYSA-N 428.587 4.784 0 40 IJAB CC(C)c1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1CCC2 9543276 YDNXKYMBXDKVLX-UHFFFAOYSA-N 435.578 4.977 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1 9983380 JHUOHAMNSVSAMF-UHFFFAOYSA-N 441.866 4.682 0 40 IJAB O=C(c1ccco1)N(CCCn1ccnc1)c1nc2ccc(Br)cc2s1 10381562 DKIWOIKGUCYURP-UHFFFAOYSA-N 431.315 4.585 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)COc1ccc(CC)cc1Br 10473081 JKXZDBYNMBHCJX-UHFFFAOYSA-N 433.346 4.559 0 40 IJAB Cc1cc(=O)n2c(-c3cccc(NS(=O)(=O)c4ccc5ccccc5c4)c3)csc2n1 11696333 BACRHGVDRUFXPX-UHFFFAOYSA-N 447.541 4.685 0 40 IJAB O=S(=O)(NCCOc1ccccc1Cl)c1ccc(Br)c2ccccc12 12360204 BCFMPTSZKYQOBP-UHFFFAOYSA-N 440.746 4.613 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1NCCCn1ccnc1 12419707 RXFZAMRKOJJTEQ-UHFFFAOYSA-N 448.957 4.588 0 40 IJAB Cc1oc2nc(SCC(=O)N(C(C)C)C(C)C)nc(NC(=O)c3ccccc3)c2c1C 12741641 RDNWSIXZLXCCGW-UHFFFAOYSA-N 440.569 4.829 0 40 IJAB CSc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 12778183 CQNGSSODVDAZMW-UHFFFAOYSA-N 432.592 4.543 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)c1 12794358 ZBONOFLCEVNZTN-UHFFFAOYSA-N 432.885 4.520 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12798112 JQDZQHDAMPBSJU-MRXNPFEDSA-N 425.550 4.529 0 40 IJAB O=C(C[C@H](NC(=O)C(F)(F)F)c1ccc(Cl)cc1)Nc1nc2ccccc2s1 12961423 MQMRUHPHTSFQPP-ZDUSSCGKSA-N 427.835 4.698 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCc5ccccc5C4)o3)cc2C1 13116230 DWNOOOAIXIIZRM-AWEZNQCLSA-N 425.579 4.600 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1 14387648 ZUBMRYFXAHOAEU-UHFFFAOYSA-N 437.337 4.644 0 40 IJAB COc1cccc(C(=O)Nc2ccc3nc(NC(=O)c4cccc(OC)c4)sc3c2)c1 16227988 PVVIHEPHXAKBAS-UHFFFAOYSA-N 433.489 4.818 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc4ccccc34)cc2)nc(C)n1 16283523 DMXKYNMBZLXVRD-UHFFFAOYSA-N 447.520 4.691 0 40 IJAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc4ccccc4c3)s2)cc1 16992184 KZDUAUBZEIOZKV-UHFFFAOYSA-N 438.574 4.801 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(C(=O)CC2CCCC2)C1 19528510 XAWBPEULWLRIFZ-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB Cc1c(C(=O)N2CCC(c3cc(C(=O)NC4CCCCC4)on3)CC2)oc2ccccc12 19566063 GYBBQCISHZOMDU-UHFFFAOYSA-N 435.524 4.812 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc(C2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)n1 19691226 LSDPQDQQPNQMAY-UHFFFAOYSA-N 446.522 4.916 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)cc1 19694213 PIBUBXUHTLTPGZ-OAQYLSRUSA-N 448.542 4.515 0 40 IJAB Cc1ccc(C2(C(=O)N3CCCC[C@H]3c3nc(C)c4c(n3)N(C)C(=O)CC4)CCCC2)cc1 19740804 QCVFYBMSWWEIIL-QFIPXVFZSA-N 446.595 4.568 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(Cl)cc1 21124449 PJOVULBBXNEIEY-GIDUJCDVSA-N 445.950 4.954 0 40 IJAB CCCNC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 21243540 LNQBPAZLAUYVRB-LBPRGKRZSA-N 436.368 4.643 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)c(OC)c1 21596105 SGXXFGUCAUBNKB-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3ccc(Cl)nc3)[C@@H]2c2cccs2)cc1 22966391 QWWZJFAOPFHVQT-DYESRHJHSA-N 426.925 4.943 0 40 IJAB C[C@@H](NC(=O)Oc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23181494 RUQKSNZSRCZIAH-JPYJTQIMSA-N 439.556 4.928 0 40 IJAB O=C(CCc1nnc(-c2ccsc2)o1)Nc1ccc2nc(N3CCCC3)sc2c1 24926410 IEFZQYUZVINKDL-UHFFFAOYSA-N 425.539 4.579 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OCC)cc3)on2)sc2c1CCC2 27744738 ILHJQKIXXBWXGX-UHFFFAOYSA-N 426.494 4.720 0 40 IJAB COc1ccc([C@H](NC(=O)Cc2cc(OC)c(OC)cc2Br)C(C)C)cc1 32744679 TVGZLTJZRVSTDB-OAQYLSRUSA-N 436.346 4.531 0 40 IJAB CCc1cccc(C)c1NC(=O)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 32868768 ZHRHAVRFDRYCPG-UHFFFAOYSA-N 440.590 4.618 0 40 IJAB CCc1noc(CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)n1 32905129 QHMWEIKCTPUGHP-UHFFFAOYSA-N 446.330 4.587 0 40 IJAB O=C(CSc1nc2ccccc2n1Cc1ccccc1F)Nc1ccc2c(c1)OCO2 35289690 VPTJRAHSPSGYCZ-UHFFFAOYSA-N 435.480 4.683 0 40 IJAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c1 37197393 GDISZUPNRIHMEN-SQJMNOBHSA-N 443.547 4.726 0 40 IJAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1cc2c(cc1Cl)OCCO2 39535794 WHXXBQGXRVSFFZ-UHFFFAOYSA-N 428.920 4.625 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 44792551 SHXATOZDQOSJAV-GOSISDBHSA-N 442.968 4.721 0 40 IJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44886451 YFFMMAWYFUBONP-UHFFFAOYSA-N 444.984 4.839 0 40 IJAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2cccs2)cc1OC 46022471 PNOKYAMQGXCPRF-UHFFFAOYSA-N 443.594 4.999 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCC(C)C)cc3c2)cc1 46058729 CHTJICVXHAHCGG-UHFFFAOYSA-N 430.595 4.811 0 40 IJAB CN(C)Cc1ccccc1CNC(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1 58023316 DUKBPGODYSZGIQ-UHFFFAOYSA-N 426.536 4.728 0 40 IJAB CCOc1cc(C(=O)OC)cc(NC(=S)Nc2cccc(Cl)c2F)c1OCC 71326189 ZCSUIQZQIYIXGH-UHFFFAOYSA-N 426.897 4.872 0 40 IJAB O=C(NCc1ccc(Br)cc1)c1cn[nH]c1-c1cccc(Br)c1 72329062 ZMBQOHAKQFWOEY-UHFFFAOYSA-N 435.119 4.532 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)Cc4ccc(Cl)cc4)C3)cc(C(F)(F)F)n2n1 72340915 WOBPRFLOBSJJPN-HNNXBMFYSA-N 436.865 4.659 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)c4cc5cccc(F)c5[nH]4)C3)cc(C(F)(F)F)n2n1 72340942 GIAUDYLBYKXHAV-CQSZACIVSA-N 445.420 4.697 0 40 IJAB COc1ccc([C@@H](CNc2cc(C(F)(F)F)nc3ccccc23)N2CCOCC2)cc1 89438860 SZGYFDJTWHUHJS-OAQYLSRUSA-N 431.458 4.748 0 40 IJAB Cc1nc(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)oc1C 95393534 UYPWTQNRMAUENB-UHFFFAOYSA-N 425.337 4.989 0 40 IJAB Cc1nc(/C=C\C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cs1 96133941 QDFNRKKMDNGBGB-KTKRTIGZSA-N 428.355 4.851 0 40 IJAB COc1ccccc1C(=O)N1CCC(c2cc3c(ncn3C(C)C)c(N3CCCC3)n2)CC1 96155634 WSTHRFLSXLVVAR-UHFFFAOYSA-N 447.583 4.641 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1C 222633218 OPDMVZMUUSJVBY-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223281668 BUXOGMAZZFZZDK-LJQANCHMSA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 223688976 NLZACZDFMHKEMP-OAQYLSRUSA-N 430.976 4.751 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1N(C)S(=O)(=O)c1ccccc1 224301883 JHGDMCYUTTYPPX-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224341181 NOCOGFIDRBXJTM-JOCHJYFZSA-N 438.955 4.816 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)c1 224525800 WOPRRDXANSMTSK-DNQXCXABSA-N 441.560 4.512 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4ccccc34)cc2)cc1 224551081 FXHSDIGCLNLBGM-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(O)cc1 224577499 APAARFYDMITGPA-DNQXCXABSA-N 442.544 4.764 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 224705905 WFCOLUAHYSODAD-GOSISDBHSA-N 433.017 4.825 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 225036802 YXWMRYYYUIOOPY-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)ccc21 225110873 SGUHXAHDMRPKBU-UHFFFAOYSA-N 429.973 4.587 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)cc1 225225604 PTGWVHHMHMQOAA-SFHVURJKSA-N 445.401 4.634 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 225244273 XFHOMWTWIPWXCK-RBUKOAKNSA-N 428.548 4.660 0 40 IJAB CCOCc1ccc(C(=O)N2CCO[C@@H](c3cc(Nc4ncccc4C)cc(C)n3)C2)cc1 257206921 BFMIEINJXIYPQF-XMMPIXPASA-N 446.551 4.587 0 40 IJAB O=C(CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccc(Cl)cc1 257341542 ZKUJABDCCWGOSP-MRXNPFEDSA-N 428.941 4.899 0 40 IJAB Cc1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1NC(=O)c1ccccc1 408607611 NIZXCLKQPWODTC-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Br)cc3)C(=O)[C@@H]2C1 408684837 PMTIFOBWAMOJIY-FUHWJXTLSA-N 439.309 4.547 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2cccc(C)c2)cc1 409063143 HRGFDVVNBAVRGL-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 409220847 GSEYHTPNAGCDGM-UHFFFAOYSA-N 442.968 4.698 0 40 IJAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 585319210 NTUFXAFPNOSGNY-NRFANRHFSA-N 435.487 4.841 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 1019553 AUVJSPNSTYUXKM-OLZOCXBDSA-N 433.291 4.851 0 40 IJAB Cc1c(C)c2ccc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c(C)c2oc1=O 2160134 IRJCEXLTHBXXSW-UHFFFAOYSA-N 443.540 4.955 0 40 IJAB biogenic COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2cccs2)cc1OC 2238496 DGQAUSHMFUXZGF-GOTSBHOMSA-N 444.516 4.570 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2539510 GDNCGLXLNRXMIQ-UHFFFAOYSA-N 447.360 4.692 0 40 IJAB Sc1nnc(-c2ccc(COc3ccc(Cl)cc3Cl)o2)n1C[C@@H]1CCCO1 2790899 VVXPINDBNQAMHU-LBPRGKRZSA-N 426.325 4.892 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NCCCc1ccccc1 3235156 UGZAOAPDOVBYSR-UHFFFAOYSA-N 446.551 4.915 0 40 IJAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCc1ccc(Br)cc1 3300828 IKZUKRUCDIICEC-UHFFFAOYSA-N 440.293 4.715 0 40 IJAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 3332593 RTNAYRLRMPTHTQ-UHFFFAOYSA-N 446.551 4.883 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1OC 3991823 GGQVVWSWCUUMJP-UHFFFAOYSA-N 427.566 4.972 0 40 IJAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc12 4046388 MMHYJNIVXYNWHJ-SFHVURJKSA-N 429.513 4.749 0 40 IJAB biogenic COc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@H](n4cnc5c(SC)ncnc54)C(=O)[C@]3(C)CC[C@@H]21 4994563 WEKJUFFUAKMWPX-RSPJHRDISA-N 448.592 4.833 0 40 IJAB CCOCCCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 6600212 XCXOVCWISIFEEH-GOSISDBHSA-N 439.581 4.559 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1c1ccccn1 8583652 FLGHFRVRPWUZFB-LJQANCHMSA-N 433.261 4.700 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 9142393 OQIDLPSQRUSHQH-UHFFFAOYSA-N 443.912 4.629 0 40 IJAB O=C(Nc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 9227705 CCZDZHZFICVIBR-GOSISDBHSA-N 428.941 4.533 0 40 IJAB O=Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F 9236023 LZQKJLYAAYGVIT-UHFFFAOYSA-N 436.611 4.951 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2nc(-c3ccccc3C)no2)cc1 9669947 OJMUPCIHOHLQJV-UHFFFAOYSA-N 449.532 4.839 0 40 IJAB COc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccc(C)cc4)n[nH]3)n2)cc1 9789405 TZCFNIJNCWMZLF-UHFFFAOYSA-N 437.550 4.643 0 40 IJAB CN(c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1cccs1 10009598 NFEOTXRDKNDIBF-UHFFFAOYSA-N 440.468 4.844 0 40 IJAB CCN(CC)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1 12140867 GWJFLOCBFJKTSN-UHFFFAOYSA-N 439.512 4.530 0 40 IJAB COc1ccc(NC(=O)Cc2cnc(-c3ccc(OC(F)(F)F)cc3)s2)c(OC)c1 12409496 ODEAYPFZGZMABG-UHFFFAOYSA-N 438.427 4.907 0 40 IJAB CCOC(=O)[C@H](CC)Sc1nnc(COc2cccc(C)c2)n1-c1ccc(OC)cc1 12493709 LPBFRENEUDRPRD-FQEVSTJZSA-N 441.553 4.597 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12975984 FYBJPOAABXEUNE-MRXNPFEDSA-N 441.549 4.781 0 40 IJAB CCc1c(-c2ccccc2)c(N)c(Sc2nnc(C)s2)c(=O)n1-c1ccccc1N 13636578 FYMUIQLUSSIMPL-UHFFFAOYSA-N 435.578 4.542 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c1C 14139825 YQKGSSQWROXFTB-UHFFFAOYSA-N 432.977 4.851 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1ccccc1NS(=O)(=O)c1ccccc1 14153559 HOTCRVPPQDVARF-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 14397050 TXTJQRSCAQVTSR-CQSZACIVSA-N 448.903 4.686 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)cc1 14814434 QWKQUEHACYGDPQ-UHFFFAOYSA-N 432.480 4.746 0 40 IJAB COc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl 16576465 VLVMLXDMJUIQOL-LLVKDONJSA-N 449.172 4.814 0 40 IJAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(Br)c1 16899405 SSUHPZBNOJYPHQ-CQSZACIVSA-N 445.260 4.910 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cccc(OC)c3OC)cc2N1 19520777 LXNUEAOYXFVXNH-HHXXYDBFSA-N 438.494 4.935 0 40 IJAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(N)=O)C1 19645156 FZRVAJWJYAEIRV-XIRDDKMYSA-N 446.613 4.774 0 40 IJAB CCn1ncc(CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c1C 19693960 PHVYQYGBSQVWPT-IBGZPJMESA-N 439.007 4.767 0 40 IJAB COC(=O)c1cc(C)sc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20344864 JCXNGFCIZIVPRG-UHFFFAOYSA-N 449.576 4.782 0 40 IJAB CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22276620 MHHVHHOAYGXZEX-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CN(Cc1c(F)cccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 23528867 CGBSEPJMDGWCQK-UHFFFAOYSA-N 438.886 4.667 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1C(=O)N1CCCCC1 26116396 PENSQQYDMHXVQO-UHFFFAOYSA-N 432.611 4.959 0 40 IJAB O[C@@H](CNC1CCCCC1)Cn1c2ccccc2c2cc(I)ccc21 26571063 HRBNJFVQPWXLAC-KRWDZBQOSA-N 448.348 4.682 0 40 IJAB Fc1ccc(-c2nc(CSc3nnc(N4CCCCC4)n3-c3ccccc3)no2)cc1 30514725 ATVIVIOXMTWPBW-UHFFFAOYSA-N 436.516 4.739 0 40 IJAB CSc1ccccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1ccc(SC(F)F)cc1 31038711 WMGNAHRRUJBYIE-CYBMUJFWSA-N 439.553 4.621 0 40 IJAB CCn1c(COc2cccc(C)c2C)nnc1SCc1cc(=O)c2cc(F)ccc2[nH]1 33067724 XZOWZVFMXRAENH-UHFFFAOYSA-N 438.528 4.767 0 40 IJAB CN(C)[C@H](CNC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)c1ccsc1 40071015 KCGQTGLDGIPFAD-OAQYLSRUSA-N 436.606 4.949 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCc4ccco4)cc3c2)cc1 46058618 BXXYZKPDQLCLRS-UHFFFAOYSA-N 440.546 4.558 0 40 IJAB CC(=O)c1ccc(N2CCN([C@@H](C(=O)Nc3ccc(C)cc3)c3ccccc3)CC2)cc1 58161325 WVIAUNMSQOLMKU-AREMUKBSSA-N 427.548 4.700 0 40 IJAB COc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(Cl)cc4)oc3C)ccn2n1 64977339 CLNAMGPXOVHNLB-UHFFFAOYSA-N 446.894 4.837 0 40 IJAB Cc1ccc(-n2nc(C)c(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)c2C)cc1 65523825 AQIGNBVMPNCKJI-UHFFFAOYSA-N 449.514 4.749 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)ccc3C)n(CCC(C)C)c(=O)c2[nH]1 67238062 WVZWQTAHFLVOLC-UHFFFAOYSA-N 432.977 4.772 0 40 IJAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)[nH]n1 72331267 PDXSIKMVTLBLGT-UHFFFAOYSA-N 438.959 4.871 0 40 IJAB O=C(C1c2ccccc2Oc2ccccc21)N1CCC[C@H](c2nc(-c3cccnc3)n[nH]2)C1 72334635 VJLYLJBKXFBVIK-SFHVURJKSA-N 437.503 4.511 0 40 IJAB Cc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1C 100394790 LMEHFKMJWYTNJD-RTBURBONSA-N 425.912 4.898 0 40 IJAB Cc1ccc(-n2nc3c4cc(C(=O)N[C@@H](C)c5ccc(F)cc5)ccc4[nH]cc-3c2=O)cc1 101282039 MHKUXULDANXEIX-INIZCTEOSA-N 440.478 4.757 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cc(Cl)ccc2OCc2ccccc2)CC1 219761302 OVDFVGAIRFINQJ-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 222459380 VDUMLXSQYZMXLQ-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222662678 MWBOHTLYHCXXPB-GOSISDBHSA-N 430.976 4.668 0 40 IJAB O=C(Nc1c(Cl)cccc1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 223067041 OIKYABJLPZABIW-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 223080798 FQOHGRUSWQFLDQ-PKOBYXMFSA-N 430.976 4.668 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223817995 LGFMENJLIZXENT-NRFANRHFSA-N 436.930 4.884 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223963944 NMJSWEQTRWFQQL-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 225414621 QJVSCDBPBSCKHH-DEOSSOPVSA-N 440.584 4.531 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225575716 MJKONKJLYVQZKK-NQIIRXRSSA-N 430.976 4.749 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1 225688371 NYQBZSFECIKACC-LJQANCHMSA-N 439.581 4.719 0 40 IJAB O=C(CCc1ccccc1Br)N1CCC(Oc2cccc3cccnc23)CC1 238828847 FKLXRXQHRVKAAS-UHFFFAOYSA-N 439.353 5.000 0 40 IJAB O=C(N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1)C1(c2ccccc2)CCOCC1 257214631 CMRPKQIGJLULTA-NRFANRHFSA-N 443.547 4.723 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc4cccc(F)c4[nH]3)C2)o1 257226431 FKOZBENTLLUIAG-GOSISDBHSA-N 433.483 4.914 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260507529 MFFIZSJGNXRNKK-QRWLVFNGSA-N 440.968 4.518 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1C 408617263 CIWMTKORVXOIJQ-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB CSc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(C)cc2)cc1 409023411 VQSLSGVDYOLYJA-UHFFFAOYSA-N 446.638 4.751 0 40 IJAB Cn1nccc1/C=C/C(=O)N1CCC[C@H](c2cc3ccccc3c(Nc3nccs3)n2)C1 585292616 PRJVASMFWAFIMM-BLGFXRMMSA-N 444.564 4.588 0 40 IJAB C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCNC(=O)C[C@H]3C)c2C1 607920755 SXPSAKMONPZVIA-UAUJCOBKSA-N 439.559 4.708 0 40 IJAB COCCn1cc2c3c(cccc31)N=C1CN(C(C)=O)C(O)=C1[C@@H]2c1ccc(Cl)cc1 1547208523 LETABPUKEHEFIN-OAQYLSRUSA-N 435.911 4.791 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NC4CCCC4)n12)CC[C@H](C)C3 1376542 MXTZYCQOMAHNNY-ZDUSSCGKSA-N 443.642 4.738 0 40 IJAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)coc3c2)cc1 1448038 GISAUBNIOLJFGC-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(F)cc1F 2197373 QXSRTCIFAIWKCN-UHFFFAOYSA-N 446.504 4.581 0 40 IJAB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1Cc1ccccc1 2290889 KGWIJPUGRKLHQW-UHFFFAOYSA-N 425.536 4.835 0 40 IJAB CCOC(=O)[C@](NC(=O)Nc1ccccc1)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 2311329 YIJKMDQLVKPBLI-QGZVFWFLSA-N 449.351 4.761 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1cccnc1Cl 2663045 FFWITUKVZDIXCG-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)c1 2693113 FLNZVHVAQOJAQA-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB Cc1cc(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)ccc1Br 3283865 SJPIPFRKMZEFQY-RUDMXATFSA-N 440.240 4.554 0 40 IJAB CN1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 3284670 DGVMBEPXKXTXLA-UHFFFAOYSA-N 431.030 4.878 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@@H]4CCCC[C@H]4C)ccc3c2=O)cc1 3361634 IULGYIXLBBGZFD-OPAMFIHVSA-N 435.520 4.851 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@@H]4CCCC[C@@H]4C)ccc3c2=O)cc1 3361637 IULGYIXLBBGZFD-KSFYIVLOSA-N 435.520 4.851 0 40 IJAB CC(=O)N1Cc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2Oc2ccccc21 4108413 FYYALSSTBRTRNU-UHFFFAOYSA-N 428.897 4.800 0 40 IJAB O=C([C@@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)c2ccccc2O1)N1CCCCC1 8727242 QMKIRJGFYWAFAY-QHCPKHFHSA-N 434.467 4.506 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(-c2nc3ccccc3s2)o1 8966405 QJEIXXBZQANZRG-UHFFFAOYSA-N 433.533 4.665 0 40 IJAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccncc3)sc2c1 9239834 DQAKBQLYHXAFAR-FQEVSTJZSA-N 425.469 4.856 0 40 IJAB O=C(O)c1ccc(COc2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2)cc1 9260637 FPXPOSSMKIGBCN-CIAFOILYSA-N 448.862 4.715 0 40 IJAB COc1ccc(CNC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1OC 9285773 MSGWUZHYPWJVAB-UHFFFAOYSA-N 435.307 4.562 0 40 IJAB CCN(c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1)C(C)C 9586326 QDULVABHURCAIR-QFIPXVFZSA-N 435.593 4.963 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(OC)cc2)cc1 9679506 DDOYTLHGRQOAON-HSZRJFAPSA-N 443.459 4.605 0 40 IJAB CN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@H]1CCCc2ccccc21 9788972 LXYWPSAJTIDXKW-DEOSSOPVSA-N 428.532 4.531 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2noc(-c3ccccc3)c2c1 9885545 ROXUPSPHKGIBIA-UHFFFAOYSA-N 447.516 4.532 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1 9892175 WNPVKDXXVPKJBV-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB Cc1cc(NC(=O)c2cccn(Cc3ccccc3Cl)c2=O)ccc1Br 10187782 JQGCLVMLDOGPQR-UHFFFAOYSA-N 431.717 4.873 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1 10217576 SEWGMKYPQZKNGI-UHFFFAOYSA-N 437.546 4.764 0 40 IJAB CCC[C@H](C)NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10365097 QXXXASUONAYGKB-AWEZNQCLSA-N 443.396 4.878 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cc(Cl)ccc1N1CCCCC1 12564043 CWHBFDDTGNUMQD-UHFFFAOYSA-N 438.959 4.686 0 40 IJAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)cc1 12567931 HWUACZRGKFJORR-HHHXNRCGSA-N 437.499 4.793 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cc4cc(OC)cc(OC)c4[nH]3)n2)c(OC)c1 12748343 SNLGNACKGPEHLU-UHFFFAOYSA-N 439.493 4.578 0 40 IJAB C[C@H]1CN(Cc2csc(NC(=O)c3cc4c(s3)-c3ccccc3OC4)n2)C[C@H](C)O1 12765137 FVTIPPYZIDPFLZ-KBPBESRZSA-N 441.578 4.626 0 40 IJAB COc1cccc([C@@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)N(C)C)c1 12768003 XPSBKUPNAUWUAT-JOCHJYFZSA-N 446.576 4.642 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870465 MOTIEBWXWMSNHH-GOSISDBHSA-N 446.985 4.700 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N(CCc1ccccc1)Cc1cccs1 12919718 SOJQROIZHPKDLE-UHFFFAOYSA-N 445.588 4.736 0 40 IJAB Cc1ccc(C)c(NC(=S)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)c1 13499961 NJDGEPZTDHHPEV-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB Cc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 13675592 ZBZPQCGZXZXUTG-UHFFFAOYSA-N 442.968 4.815 0 40 IJAB COCCCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(Cl)c1 13693260 CDZYHQNXLNMSOL-UHFFFAOYSA-N 434.323 4.906 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1 14793300 VLNJNMLHJLUTGQ-RMKNXTFCSA-N 432.904 4.755 0 40 IJAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(Br)c1 16035727 VTFLZKYDCDCJAN-UHFFFAOYSA-N 442.313 4.562 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CC)ccc2Cl)cc1 17098705 CNXWEDBADMKCEX-UHFFFAOYSA-N 433.961 4.994 0 40 IJAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 17155986 NQSKLNCYRLUQIK-UHFFFAOYSA-N 445.324 4.668 0 40 IJAB CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2ccc(OCc3cccc(F)c3)cc2)CC1 19020522 KGRBPQVNTSPHGF-MHZLTWQESA-N 447.554 4.889 0 40 IJAB O=C(N[C@H](c1nccs1)[C@H]1CCCN(Cc2cccc(OC3CCCC3)c2)C1)C1CC1 19330887 YXLJGEURENODKU-REWPJTCUSA-N 439.625 4.944 0 40 IJAB COc1ccc(NC(=O)c2cnc(C)nc2CC2CCN(Cc3cccc(F)c3)CC2)cc1 19756805 ZGFVJUBGQBICAA-UHFFFAOYSA-N 448.542 4.640 0 40 IJAB COc1cc(CNC2CCCC2)cc(Br)c1OCc1ccc2c(c1)OCCO2 20228387 KJNDARZVXDEKAQ-UHFFFAOYSA-N 448.357 4.840 0 40 IJAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2cccc(OC)c2)cc1OCC 22072008 WJBFCVOYCFZRBN-UHFFFAOYSA-N 435.524 4.604 0 40 IJAB CC(C)[C@H](CNc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCN(C)CC1 22932693 WNTVYZHXTWXROW-IBGZPJMESA-N 430.021 4.696 0 40 IJAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCc4sccc4[C@H]3c3cccs3)ccc21 24768611 MTUFFATYIWHDCP-NRFANRHFSA-N 435.574 4.636 0 40 IJAB O[C@]1(c2ccc(OC(F)F)cc2)CN(c2ccc(OC(F)F)cc2)C2=[N+]1CCCCC2 27525290 ZHCBDQRFHCRSDK-QFIPXVFZSA-N 439.429 4.540 0 40 IJAB Cc1nc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c2c(C)c(C)sc2n1 32760715 ATKVQKDMBYCYSB-UHFFFAOYSA-N 435.380 4.886 0 40 IJAB O=C(CCSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccccc1-c1ccccc1 32871271 MTNJDDAGPVZBMJ-QGZVFWFLSA-N 440.594 4.917 0 40 IJAB COc1ccc(CNC(=O)c2sc(=S)n3c2nc(O)c2cc(Cl)ccc23)cc1 33251345 UKTDVJNNWFARML-UHFFFAOYSA-N 431.926 4.576 0 40 IJAB O=C(O)/C(=C/c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCCC2)s1 33576811 NQVJFQGIUDQRBV-ACCUITESSA-N 446.377 4.855 0 40 IJAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1C(C)C 33612862 UJPWKAMEKFBGPN-MOSHPQCFSA-N 430.570 4.566 0 40 IJAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]2CSCN21 35374484 BJMYFYDEORNQRJ-PSELDJGJSA-N 440.568 4.814 0 40 IJAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccnc1N1CCCCC1 40128999 JYENMHBJCPDBAD-UHFFFAOYSA-N 429.546 4.607 0 40 IJAB CNC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(Cl)c1 44087445 RVYKAPWHPZKFSB-UHFFFAOYSA-N 436.762 4.793 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)Nc1ccccc1F 57487808 VDFVQIIHKJJRTJ-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB COc1cccc(Nc2nc(-c3ccncc3)nc3c2CN(C(=O)OC(C)(C)C)CC3)c1 57774696 NXUNOOTVOMMOHL-UHFFFAOYSA-N 433.512 4.584 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1 59294597 OSPUUCKNOIXIFD-UHFFFAOYSA-N 437.521 4.756 0 40 IJAB CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccccc2-c2nc(C(C)(C)C)no2)c1 60376098 RUAKHKGWRZODGN-UHFFFAOYSA-N 426.904 4.642 0 40 IJAB CCCCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 72328666 JRCHSEZYAJFIGJ-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB CCCCOc1ccc(-c2[nH]ncc2C(=O)NCc2cccc(Br)c2)cc1 72328994 NNZGPWILKZTCLL-UHFFFAOYSA-N 428.330 4.948 0 40 IJAB COC(=O)C[C@H](c1cccnc1)c1oc(CSc2ccc3ccccc3c2)cc(=O)c1O 95479234 BDUKBWXPNSLOHS-OAQYLSRUSA-N 447.512 4.881 0 40 IJAB CC1CCN(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)cc2)CC1 219236732 XSUHSBHFVDZPOM-UHFFFAOYSA-N 438.959 4.894 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220554398 MWRBXEWRSGPJCE-YADHBBJMSA-N 430.614 4.752 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220692061 QCTRHLQRVLUACN-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 222473558 QZYUFKXZPNMSQU-YKSBVNFPSA-N 440.584 4.576 0 40 IJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 222973903 DFZJPWDZKWPTJI-KRWDZBQOSA-N 444.329 4.590 0 40 IJAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2 222983130 NJQKLJTXKJPJJZ-IBGZPJMESA-N 440.609 4.621 0 40 IJAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 223240913 MYOIFUKFRUXJFL-FGZHOGPDSA-N 438.622 4.750 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 223314840 DSNHFWCSMVTXGC-RLWLMLJZSA-N 446.566 4.923 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223844261 ATEDWIPLKJSLES-DLBZAZTESA-N 432.368 4.788 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1cccc(C)c1 224114691 DZMUYPREGXIPAW-UHFFFAOYSA-N 434.511 4.684 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc1 224148245 DWSUHOGGBOMVPQ-UHFFFAOYSA-N 438.593 4.519 0 40 IJAB CCN(c1ccc(C(=O)N(C)Cc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 224508344 DTLFVIKIMPATMZ-UHFFFAOYSA-N 442.968 4.827 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)c1 224694596 NRPPBPUOOTYGGD-HXUWFJFHSA-N 440.559 4.606 0 40 IJAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1 225517569 AWKWSFXISFCTBG-RPWUZVMVSA-N 445.592 4.609 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1 225680740 OBAWOWFEAYHMAE-ZEQRLZLVSA-N 447.608 4.774 0 40 IJAB O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)C2)CN1Cc1ccc(F)cc1 257284894 PETBCELUGHCVRE-QHCPKHFHSA-N 442.918 4.524 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C 408560975 SFRXPIFZHVGSNH-UHFFFAOYSA-N 432.549 4.689 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3cccc(C)c3)n2)c1 408699080 UMHTYRRCMGHKOE-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccncc2)c1 409106869 OZKFBLRKFRNECX-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3)CC2)C(=O)N1 643571702 PVJSKRVWDGBRNX-JOCHJYFZSA-N 448.607 4.538 0 40 IJAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4cc(OC)ccc4OC)sc3n2)cc1 661492 DWSQPFFKZLLMQK-UHFFFAOYSA-N 435.505 4.824 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 834680 FXTNBIRHWNSWFJ-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 1008330 TTWMGCOWMPEUFV-NVNXTCNLSA-N 437.304 4.682 0 40 IJAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)C1=O 2112710 JQJGNHQLNMHENL-JYFHCDHNSA-N 429.564 4.742 0 40 IJAB biogenic CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1ccc(C)c(C)c1)C(F)(F)F 2260693 KBUAITFLMKBKHN-IBGZPJMESA-N 428.838 4.620 0 40 IJAB COc1cc(OC)cc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)c1 2265874 YMXPDZDNURWRGL-UHFFFAOYSA-N 446.507 4.663 0 40 IJAB Nc1c(C(=O)Nc2ccccc2Br)sc2nc(-c3ccncc3)ccc12 2347640 QDCWZTZPHAMJEL-UHFFFAOYSA-N 425.311 4.955 0 40 IJAB C[C@H](NC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12)c1ccccc1 2353851 SXSKZELZPLBHEQ-INIZCTEOSA-N 439.494 4.845 0 40 IJAB CCCCc1cc(=O)oc2cc(OC(=O)CCCNC(=O)OC(C)(C)C)c(Cl)cc12 2393789 PUKZGNCMORQBRW-UHFFFAOYSA-N 437.920 4.999 0 40 IJAB CCOc1cc(/C=C2/SC(=N)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 6498114 YFPZQLISHDZBIT-XDHOZWIPSA-N 446.956 4.952 0 40 IJAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(C)n1CCC1=CCCCC1 8391223 CWIVSDIOHNMUFC-CRICUBBOSA-N 425.573 4.679 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2c(-c3cscn3)nc3ccccc32)c1 8724257 ZSXBPFCKPHVMPD-HXUWFJFHSA-N 448.548 4.541 0 40 IJAB CC1(C)OC(=O)C2(Cc3ccc(Cl)cc3N3CC[C@@H](Cc4ccccc4)C[C@H]32)C(=O)O1 8773647 GGWQNCHYUDPHSC-UWJYYQICSA-N 439.939 4.546 0 40 IJAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCC(C)C)c(OC)c1 8845539 DQURRGSWDKMPHO-XMMPIXPASA-N 435.524 4.781 0 40 IJAB COc1ccccc1/C=C/C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(C)cc1 9288853 MOAYAWTVRKIKCL-BUHFOSPRSA-N 425.492 4.623 0 40 IJAB Cc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3NC=NC3=N1)[C@H](c1ccccc1Cl)O2 9293537 WWWIHJDDUKIGCL-GOTSBHOMSA-N 427.895 4.848 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1 9424248 OVDODJYCMDKGBC-UHFFFAOYSA-N 448.589 4.600 0 40 IJAB CCOc1ccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1 9466061 IEWPVEGUNJMYKN-UHFFFAOYSA-N 438.487 4.912 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2Cc2ccco2)c1 9478256 LPWIQHNBMSFFFK-UHFFFAOYSA-N 440.475 4.904 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1 9507073 FHHLIRGFOLSTOX-UHFFFAOYSA-N 436.533 4.815 0 40 IJAB CCOc1ccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2c(OC)cc(Br)cc23)cc1 9559351 ACFMBDNLGVLWCB-JXFKEZNVSA-N 433.302 4.626 0 40 IJAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3cc(Cl)ccc3C)cs2)cc1OC 9659196 UWDHUDJHPZWTRU-UHFFFAOYSA-N 445.928 4.556 0 40 IJAB CCOc1ccc(Nc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)cc1 9708839 QBOOTIOOYYZNRE-UHFFFAOYSA-N 440.935 4.556 0 40 IJAB Cc1nc2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1 9714767 GCIGOSQYBDOQLE-UHFFFAOYSA-N 441.509 4.797 0 40 IJAB C[C@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)Nc1ccc(F)c(F)c1F 9816741 NUDQTVLAZHMYEB-JTQLQIEISA-N 433.407 4.909 0 40 IJAB CCc1oc2ccccc2c1/C=C/C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9884041 BDVWXNXCSBIBJH-CSKARUKUSA-N 446.503 4.614 0 40 IJAB CSc1cccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1 9988231 AURPMVFJZMFHEZ-UHFFFAOYSA-N 443.956 4.719 0 40 IJAB C[C@H](NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111891 YDLUHYBUJOQDFX-SFHVURJKSA-N 438.593 4.781 0 40 IJAB COc1cc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c(OC)cc1Cl 11220408 IXPWUGAVDPWAQZ-UHFFFAOYSA-N 438.915 4.741 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)[C@H](CC)NC(=O)OCc3ccccc3)c(Cl)cc12 11867476 YLKFQHPEJMMPQL-SFHVURJKSA-N 443.883 4.619 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Oc1cc(Cl)ccc1Cl 12675805 KEHNUJQMHPETIR-UHFFFAOYSA-N 428.337 4.696 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2)cc1OC 13026470 ZFIZWPATDGBFDY-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB c1ccc(C(c2ccccc2)c2nc(CSc3nnnn3-c3ccccc3)no2)cc1 13424452 KEQZDYMUOQLZMR-UHFFFAOYSA-N 426.505 4.518 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccc(Cl)cc2C)cc1 13613627 QADAUIDIVWYKNH-UHFFFAOYSA-N 442.968 4.815 0 40 IJAB COc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC 13995388 CGMDXAGZHFDYGH-RBZFPXEDSA-N 427.501 4.500 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OC(C)C)cc2)cc1 14663930 FGDDQVIHOFHAFI-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB C[C@@H](NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccc(S(C)(=O)=O)cc1 15197780 DVYHZSOKOQOVDB-SSDOTTSWSA-N 442.151 4.590 0 40 IJAB COc1cccc(CN(C(=O)Nc2ccc(Cl)cc2)c2nnc3n2CCCCC3)c1 16769780 MDYOBXLUNHUGHD-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CCOc1ccc(NC(=O)CSc2nccn3nc(-c4ccccc4OC)cc23)cc1 16842060 QLJDHTKQIQHQJN-UHFFFAOYSA-N 434.521 4.534 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C(=O)CC3CCCC3)CC2)sc1CCOc1ccccc1 19738707 SGEQNZSLEOASQO-RUZDIDTESA-N 442.625 4.853 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(F)c(Cl)c1 20063235 WFQBOAMJNMXTJI-UHFFFAOYSA-N 430.888 4.602 0 40 IJAB O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(Br)cc1 21216504 XEZAHCRQFAFTTO-INIZCTEOSA-N 445.260 4.838 0 40 IJAB COc1ccc([C@@H](NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)C2CC2)cc1 21760774 BTNNNPJSPDEXFC-FQEVSTJZSA-N 442.972 4.504 0 40 IJAB Cn1c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)c3sc4ccccc4c3Cl)cc21 21777003 PAYRUCFURSVLFD-UHFFFAOYSA-N 440.956 4.598 0 40 IJAB O=C(CN1CCN(Cc2c(Cl)cccc2Cl)CC1)Nc1ccccc1C(F)(F)F 22928621 DJICOEJRVSEWPP-UHFFFAOYSA-N 446.300 4.769 0 40 IJAB O=C(Nc1cccc(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)c1)c1cccs1 24029014 XICZZZBWLLUFBB-QGZVFWFLSA-N 448.548 4.883 0 40 IJAB C[C@@H](OC(=O)CCc1nc(-c2cccs2)no1)C(=O)Nc1ccccc1-c1ccccc1 24204225 QORQBCFQZPJLKH-MRXNPFEDSA-N 447.516 4.968 0 40 IJAB COc1ccc(OC)c(Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)c1 27525644 YSMPZKWAODNZCP-UHFFFAOYSA-N 430.555 4.647 0 40 IJAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 29269087 QGCDOWPEYWHGPC-UHFFFAOYSA-N 427.479 4.953 0 40 IJAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)nn(Cc4ccccc4F)c3C)c2)n1 32610464 XCIRXVFFEDYHBJ-UHFFFAOYSA-N 431.515 4.801 0 40 IJAB COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H](C)Oc3ccc(F)cc3)n2)cc1 32622975 LHHOKOZMEFGVMP-HNNXBMFYSA-N 433.439 4.957 0 40 IJAB CCOc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccc(OC)cc3)n2)cc1 33325207 LKEMTKNLWBZDCY-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB Cc1cccc(C)c1OCCNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(C)C 58983909 FVNXKMLNJLFEAD-UHFFFAOYSA-N 446.473 4.835 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)CSC1=NC2(CCCC2)N=C1c1ccccc1 71769083 SGIGVJQIHIHSMC-UHFFFAOYSA-N 435.549 4.707 0 40 IJAB CC[C@@H](NC(=O)COc1ccc(C)cc1C)c1noc(-c2cccc(Br)c2)n1 72275059 ZGYRJZIIWSKXIU-QGZVFWFLSA-N 444.329 4.762 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1 72359800 GOZCKCZUKHSWBA-UHFFFAOYSA-N 425.891 4.721 0 40 IJAB COc1cccc(C2=NN(C(C)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccco3)C2)c1 95116627 CQPPLDQUCUUZFC-HSZRJFAPSA-N 426.476 4.839 0 40 IJAB CCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1OC)C1=C(O)CC(C)(C)CC1=N2 102674030 QPFMHYRSARPXKW-KRWDZBQOSA-N 444.557 4.724 0 40 IJAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C)nc3ccccc3c2=O)nc1 103966273 XTVXNUHVRKGZIB-KRWDZBQOSA-N 430.533 4.517 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)cc1Cl 107734242 AGRIBJAXXBNFFN-HYZSBJHASA-N 428.897 4.580 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCc3ccccc3C)cc2)S(C)(=O)=O)c1 113963934 HZYVRWAJPHOZOZ-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB O=S(=O)(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)c1ccccc1F 208006422 BKFHBDJDUMTMAW-UHFFFAOYSA-N 426.498 4.889 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(OC2CCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 219123078 LAIISBJELVHLNJ-QHCPKHFHSA-N 444.597 4.808 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220706465 UILGZHBDVQWAGU-XIKOKIGWSA-N 447.359 4.555 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1 222686135 KNXAZTFQRVVSHG-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 222934462 GJXFYERBWFXHKP-XMMPIXPASA-N 438.612 4.737 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl 222934718 BNBIJJZSWSNIRF-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 223026515 ZXAFCGOWGYGQCZ-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223120004 OGBNQWMBPYLQDT-JOCHJYFZSA-N 446.588 4.518 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 224104845 DAQVTWJVXRRYCP-LJQANCHMSA-N 442.600 4.578 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NCC(C)C)c1 224165230 YTMNQMBECPIPIV-FQEVSTJZSA-N 445.003 4.834 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 224477612 JLNNTOBBZIGEST-IBGZPJMESA-N 437.367 4.624 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224484910 JEKNJAIXQZYOIX-GOSISDBHSA-N 433.017 4.664 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2Cl)cc1 224555064 SMGCREKWFFCGQJ-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 224662209 SJSWQIUNLYJNFW-LJQANCHMSA-N 426.576 4.998 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224748430 RBOKIESQGYLUDY-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1 225320084 SCXVKZHYDFGRJX-VWLOTQADSA-N 436.596 4.802 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225661414 LTTRIMVFCKOQHZ-VGSWGCGISA-N 448.579 4.920 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408593752 NHESISPXNQIPDK-HXUWFJFHSA-N 449.359 4.522 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1)S(C)(=O)=O 408618503 JSYOHQMLWHFRPF-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1c(Cl)cccc1Cl)c1cccc(Cl)c1 408694135 CJAMYKHVUQTQRO-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(Sc4ccc(C)cc4)o3)C2=O)cc1 409024870 YNMNSVKUGKDMEG-DEDYPNTBSA-N 447.516 4.579 0 40 IJAB COc1cc(Cl)c(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC 409050969 FOXWSLSRYRIKQO-ZDLGFXPLSA-N 437.876 4.612 0 40 IJAB COc1c(Cl)cc(Br)cc1/C=C1/C(=O)N(C2CCCCC2)C(=S)N1C 409080950 OLHLTINSKYMEID-DHDCSXOGSA-N 443.794 4.844 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409104032 YGKSOKYZYWIGAI-FHXOWUIVSA-N 431.897 4.517 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 409159537 NJDNUXKSHFYOAR-MRXNPFEDSA-N 440.569 4.565 0 40 IJAB CC(C)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 409201666 XECHAUFKNUYVBY-UHFFFAOYSA-N 428.598 4.992 0 40 IJAB COc1ccc2c(c1)OC[C@H]2CC(=O)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 530564031 GGBWDXGRWOKLNJ-VGOFRKELSA-N 435.499 4.844 0 40 IJAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(COc2cccc(Cl)c2Cl)n1 585265777 RIBCABZHGTWVLH-UHFFFAOYSA-N 432.307 4.740 0 40 IJAB CCc1ccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)cc1 585266148 RGJJYMGFHSKHRV-UHFFFAOYSA-N 429.564 4.982 0 40 IJAB Cc1cc(F)ccc1-c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CC2)cc1F 604942008 GUDGJVUMKADVSL-DEOSSOPVSA-N 434.486 4.560 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)CCc2cn(C)c3ccccc23)C1 1848355105 CBDSRCYINHTRRL-GOSISDBHSA-N 445.588 4.701 0 40 IJAB NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F 1857774945 JOPCJJSYRPUEDS-UHFFFAOYSA-N 446.448 4.555 0 40 IJAB CCN1CCc2ccccc2NC2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC1=O 2037985401 IURXDWMUMFGGLP-UHFFFAOYSA-N 445.529 4.947 0 40 IJAB CCCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1 1372186 TWTLBVIQXQNSEA-UHFFFAOYSA-N 429.567 4.763 0 40 IJAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)O)n(-c4ccccc4)c(=O)c23)CS1 1878871 AGMVUOVDQWBYGF-FQEVSTJZSA-N 432.592 4.582 0 40 IJAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CC)NC(=O)OC(C)(C)C)c(Cl)cc12 2376278 GSGBLZDQXFHGBU-MRXNPFEDSA-N 437.920 4.998 0 40 IJAB C[C@H](c1ccccc1)n1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 2383902 MGZBOPZCRWEPKC-OAHLLOKOSA-N 427.533 4.768 0 40 IJAB CN(Cc1ccccc1)C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3224467 LVABKBGVLPBFKK-UHFFFAOYSA-N 443.425 4.659 0 40 IJAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NC(c1ccccc1)c1ccccc1 3252866 IYCLTJXWPALZHY-UHFFFAOYSA-N 449.506 4.980 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N 3344384 DCQWLWIKOAEXMU-UHFFFAOYSA-N 429.977 4.649 0 40 IJAB CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(CC)CC4)ncnc32)cc1 6325960 HBWIFSLFXAKGNY-UHFFFAOYSA-N 427.552 4.628 0 40 IJAB Cc1ccc(CN2C[C@@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)cc1 6637400 CZGSKLUKEXOTAE-VWLOTQADSA-N 426.560 4.682 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)c1 8613835 FAWUGAPUANVCLW-UHFFFAOYSA-N 433.892 4.831 0 40 IJAB Nc1c(C(=O)Nc2ccc(Br)cc2F)sc2nc3c(cc12)N1CCC3CC1 8614613 ZIRBQISZVBJGEN-UHFFFAOYSA-N 447.333 4.730 0 40 IJAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCC3)c1 8694107 UQHJJBABYRQGJZ-UHFFFAOYSA-N 440.952 4.906 0 40 IJAB aggregator CSCc1nc2ccccc2n1CC(=O)N1CCC(c2nc3ccccc3s2)CC1 8719894 KJKRNWCSCGQOQP-UHFFFAOYSA-N 436.606 4.915 0 40 IJAB Cc1ccccc1OCc1n[nH]c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)n1 8724346 APEFRTSDKZRBJS-QGZVFWFLSA-N 432.549 4.815 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCC3)cc21 9435354 QHRCITICNSLFIL-UHFFFAOYSA-N 448.947 4.637 0 40 IJAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)C1=O 9633999 YYIWMYBJXPKNNK-SANMLTNESA-N 439.471 4.506 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccnn1C1CCCC1 9795865 BUQPUBPMMIWVOU-UHFFFAOYSA-N 434.525 4.570 0 40 IJAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2C)c1 9816804 YIDRZHWBRMWHJO-UHFFFAOYSA-N 431.359 4.686 0 40 IJAB COc1ccc2nc(SCC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)[nH]c2c1 9951721 UDRJRMCEIHKEDT-FQEVSTJZSA-N 427.526 4.770 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC(C(=O)c2ccccc2)CC1 9986820 NYJTZKDQUMKHPC-DEOSSOPVSA-N 448.607 4.860 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 10242629 ZXWQZEBZPPOTMT-UHFFFAOYSA-N 447.512 4.587 0 40 IJAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(S(=O)(=O)C(F)F)cc1 10917187 AMABVUCSFOUNDD-UHFFFAOYSA-N 437.276 4.852 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(COc2ccc(F)cc2)o1)C12CC3CC(CC(C3)C1)C2 11195294 CVMQDFDIQFIZAQ-KWJFTMPMSA-N 445.560 4.601 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1ccc(F)cc1 12636233 KHVAUSMMNHFETP-GOSISDBHSA-N 446.935 4.633 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12759808 ZWLAUTATJLTRAB-AQTBWJFISA-N 425.370 4.589 0 40 IJAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 12909239 WBUMMXZDDMFIPD-UHFFFAOYSA-N 428.517 4.826 0 40 IJAB NC(=O)N[C@@H](CC(=O)N[C@H]1CCCc2ccccc21)c1cccc(Oc2ccccc2)c1 13018140 SEHOVTTUQFZOLL-ZEQRLZLVSA-N 429.520 4.772 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCc1ccc(F)cc1 13141245 YMMPJDDELXVSIS-UHFFFAOYSA-N 430.508 4.753 0 40 IJAB Cc1nc2nc(CC(=O)Nc3cccc(Cl)c3)nn2c(C)c1Cc1ccccc1Cl 13623587 NLTVOVLWPFDUSV-UHFFFAOYSA-N 440.334 4.820 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716201 HHCKJNPYOFNBCG-SFHVURJKSA-N 429.369 4.794 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 13881137 XUITXMXROXLZMN-UHFFFAOYSA-N 448.466 4.535 0 40 IJAB O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C3CCCC3)cc2)cc1)C1CCCC1 15013687 PSUDKTVAMQNBDP-UHFFFAOYSA-N 442.533 4.711 0 40 IJAB CCNC(=O)c1cccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(C)c2)c1 15023755 MAQGIUBQFYZLFN-UHFFFAOYSA-N 442.494 4.989 0 40 IJAB COc1cc(C)ccc1NC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1 15880670 RCNHRTGEENXJSF-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1 15881912 RAMZPKBVXDHNPJ-UHFFFAOYSA-N 437.956 4.674 0 40 IJAB COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 18003134 IOYDDVJUIIRNHV-UHFFFAOYSA-N 425.488 4.621 0 40 IJAB O=C(CCCOc1ccccc1F)N1CCCC[C@H]1c1nc(-c2ccsc2)cc(=O)[nH]1 19350275 PYPJGLDNXPADIF-IBGZPJMESA-N 441.528 4.550 0 40 IJAB CC(C)c1ncc(CN2CC[C@@](Cc3cccc(-c4cccs4)c3)(C(=O)N(C)C)C2)cn1 19453978 SVXCMNFFERKRAD-SANMLTNESA-N 448.636 4.852 0 40 IJAB COCCOc1ccc(CN2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1 19574875 PYYXICGBXLOGBA-CDHQVMDDSA-N 438.494 4.553 0 40 IJAB Cc1nc([C@H]2CCCN2CCc2ccccc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 19696173 VBCKUXCECNLOAP-XMMPIXPASA-N 444.554 4.783 0 40 IJAB COc1cccc(CNC(=O)c2cnc([C@H]3CCCCN3Cc3ccc(F)cc3)nc2C)c1 19764585 NWFWDXKSHXWSKB-XMMPIXPASA-N 448.542 4.590 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 22508805 LNAYRASQXKOZJA-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCCC1)C(c1ccccc1)c1ccccc1 22618492 NBNJLAQDSPVHRG-RUZDIDTESA-N 426.560 4.559 0 40 IJAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1nc(-c3cccs3)c(-c3cccs3)s1)CS2 23682287 YXPHDTQYUODABZ-WYRIXSBYSA-N 447.632 4.993 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)CC2=O)cc1 24766393 JYJIFSHKAHYTEL-MRXNPFEDSA-N 431.458 4.606 0 40 IJAB COc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(OC)cc1Cl 26843854 DXTORQSNEVUSPD-UHFFFAOYSA-N 448.711 4.980 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)cc1 27564044 MXUOJXLJJYAQCI-AREMUKBSSA-N 439.515 4.679 0 40 IJAB C[C@H]1CCN(C(=O)CCn2cnc3ccccc3c2=O)c2cc(C(F)(F)F)ccc2S1 32933471 MOOROLUXNXDBAM-AWEZNQCLSA-N 447.482 4.723 0 40 IJAB COc1ccccc1-c1noc(-c2cn(C)c3cc(N4CCC(C)CC4)c(F)cc3c2=O)n1 33256003 PLCUNFMZRAGQSR-UHFFFAOYSA-N 448.498 4.640 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2ccccc2F)sc2c1CC[C@@H](C)C2 34854070 KBGJNWWIRMBKQY-HUUCEWRRSA-N 432.561 4.648 0 40 IJAB Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 35147357 ZSLWDTUWBYOFPY-QHCPKHFHSA-N 425.444 4.539 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1C 35312543 MIHCHCSUSPAPTC-OAQYLSRUSA-N 438.553 4.585 0 40 IJAB COc1cc(/C=C2/SC(=S)N=C2O)ccc1OCC(=O)Nc1ccccc1Cl 36612657 BLFLKSZDGFDHEZ-CXUHLZMHSA-N 434.926 4.695 0 40 IJAB CCOC(=O)c1nnc2c(-c3ccccc3)c(COC)nn2c1CSc1ccc(C)cc1 40372737 JQVUYKKGDAUJAD-UHFFFAOYSA-N 448.548 4.715 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CC=CC[C@@H]1c1nc3ccccc3s1)CC2 48302529 RQNSQXKYTQEQQF-RBUKOAKNSA-N 434.561 4.948 0 40 IJAB Cc1sc2nc([C@H](C)Nc3ccc(N4C[C@H](C)O[C@H](C)C4)c(F)c3)[nH]c(=O)c2c1C 58434220 SVDPRXPJSIPVGF-SCRDCRAPSA-N 430.549 4.527 0 40 IJAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]12 59433377 NUVFSLFCRDNRGN-MSVKLTOBSA-N 437.495 4.573 0 40 IJAB O=C(c1cnc2ccc(F)cc2c1N1CCN(c2ccccc2Cl)CC1)N1CCCC1 67287995 XBGBYOWDGUEXML-UHFFFAOYSA-N 438.934 4.590 0 40 IJAB O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCO[C@H](c3ccccc3)C2)c(Cl)c1 69951116 QJKGMEVFTUFXCG-SFHVURJKSA-N 436.726 4.771 0 40 IJAB CCn1cc(CN2CCC[C@@H]2c2cccc(Nc3ncccn3)n2)c2cc(OC)ccc21 72375749 QNVJPMIQERAMQF-HSZRJFAPSA-N 428.540 4.936 0 40 IJAB Cc1cc(C)n(-c2ccc([C@H](C)NC(=O)Cc3cn4cc(Cl)cc(Cl)c4n3)cc2)n1 78879207 KMSYLYYJDWQUGB-HNNXBMFYSA-N 442.350 4.864 0 40 IJAB Cc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)N[C@H](C)c1nc3ccccc3n1C(C)C)CC2 84286962 BOMQBFUUDOITNM-HIFRSBDPSA-N 445.489 4.717 0 40 IJAB CC(=O)N1C(=O)/C(=C/c2ccccc2)c2cc3c(cc21)N(C(C)=O)C(=O)/C3=C/c1ccccc1 100368394 JQHRAXLVFNGNQX-RNIAWFEPSA-N 448.478 4.554 0 40 IJAB Cc1ccc(C(C)C)c(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1 102139750 BPHKVHYPMUVSEY-QOTIDHGMSA-N 441.527 4.895 0 40 IJAB COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 118930841 HAKHLVOKNOTMNL-REZPEZSISA-N 432.557 4.515 0 40 IJAB CC[C@H](NC(=O)CCCN1C(=O)c2cccc3cccc1c23)c1ccc(OC)c(OC)c1 219473834 JINOXHJKPAGMLO-FQEVSTJZSA-N 432.520 4.865 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222445560 VCNQBXMWCAUXKX-JOCHJYFZSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 222606681 YCDFYIXCJYVMNH-SQJMNOBHSA-N 438.612 4.953 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)n1-c1cccnc1 223377811 PLEYXWAHFUJIAF-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 224085308 UFNCIGHCCRJMTO-SFHVURJKSA-N 442.575 4.834 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cccc(C)c1 224114774 IKODUOAWTJHVCF-UHFFFAOYSA-N 434.511 4.684 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224437016 KQTDKHPXEIPFAA-IBGZPJMESA-N 425.331 4.619 0 40 IJAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1 224444086 DXCAGWZWHBPDGF-DHIUTWEWSA-N 429.524 4.643 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C 225677147 SGNNRFHGTAFNLM-LJQANCHMSA-N 430.589 4.557 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 225689232 QYRFPLVMZRZQGV-LJQANCHMSA-N 430.589 4.639 0 40 IJAB O=C([C@H](c1ccccc1)C1CCCCC1)N1CCOC[C@H](Cc2ccc3nccn3c2)C1 257331275 XSCPIXUAYYPIMP-ATIYNZHBSA-N 431.580 4.716 0 40 IJAB COc1cc(OC)cc(-c2nnc(S/C(=C/c3ccc(OC)c(Cl)c3)C(=O)O)o2)c1 408633641 OIENWYKMIDBOQJ-REZTVBANSA-N 448.884 4.634 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)cc2)cc1 408694838 IGQCCQPHJKEFCQ-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 408696051 ZFJXHQQFOIIZIZ-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(O)c(Br)c3)S2)cc1 408775947 KSQYQVQVSSTGKY-YHTSIIMFSA-N 439.762 4.970 0 40 IJAB CCCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCC3 409199766 DIURELIAMQJQDK-UHFFFAOYSA-N 441.622 4.643 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(C)=O)cc3)o2)C1=O 409210937 LSVLUFJGRDSCTN-MDBUFAAASA-N 427.478 4.527 0 40 IJAB Cc1ccc(-n2c(SCc3ncnn3-c3ccccc3)nnc2-c2ccncc2)cc1 539670380 HXPWKPLSYQPQCS-UHFFFAOYSA-N 425.521 4.511 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCCN1Cc1cccc2ncccc12 585168854 KHQGMXNFVVVCKZ-RUZDIDTESA-N 439.563 4.957 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CC4(CCOCC4)[C@H]3C3CC3)nn2-c2ccccc2)cc1 647418162 OOXXGIDLZLRKSG-RUZDIDTESA-N 443.547 4.579 0 40 IJAB CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccccc1F 1656760633 WGJLNBPQXWRPKT-FQEVSTJZSA-N 434.330 4.998 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccccc1 812008 LPMGTSSCNAYFNG-UHFFFAOYSA-N 425.941 4.616 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc2c(c1)CCC2 1379953 QUKPGHRARUCGIT-XMMPIXPASA-N 429.520 4.610 0 40 IJAB O=C1N[C@@]2(c3ccccc3)N(c3ccccc3)c3ccccc3[C@@]2(Cc2ccccc2)C1=O 2077924 JHNZNZJOUPKCGV-VMPREFPWSA-N 430.507 4.871 0 40 IJAB O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(I)cc1 2375340 SKJNWHDDVBWEPM-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB COc1cc2ncc(C(=O)c3ccccc3)c(S(=O)(=O)c3ccc(C)cc3)c2cc1OC 2713702 MPVUUUMRUUTMHO-UHFFFAOYSA-N 447.512 4.624 0 40 IJAB CCCCOC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 2799579 PSFNCFLRNXVTOF-UHFFFAOYSA-N 428.432 4.717 0 40 IJAB Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1 2930991 QNHKZQFIYNROKT-UHFFFAOYSA-N 429.432 4.605 0 40 IJAB aggregator COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)[C@@H](n3cnc4c(SC)ncnc43)C[C@@H]12 4994560 WEKJUFFUAKMWPX-RNQXOCHUSA-N 448.592 4.833 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c(OC)c1 6177860 VSNWOQDVXDSKMJ-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)Cn4nc(C)c(C)c4C)ccc3c2=O)c1 8844829 PCMHLYNQNOWTCF-HXUWFJFHSA-N 448.519 4.764 0 40 IJAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)oc2ccc(F)cc12 8861199 RDFGUUMWRABQBR-UHFFFAOYSA-N 430.501 4.697 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 8990224 NMEUQPOPSDJZFT-UHFFFAOYSA-N 433.939 4.928 0 40 IJAB O=C(COc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(N2CCOCC2)cc1 9130884 VDNMLRGWAHXXLV-UHFFFAOYSA-N 445.544 4.817 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc(OC)c1OC 9134886 GQQIQLYZCUDTDC-UHFFFAOYSA-N 434.448 4.631 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cccc(OCc2ccccc2)c1 9444230 VXYITRWWTJZDME-DEOSSOPVSA-N 444.556 4.759 0 40 IJAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N1CCN(c2ccccc2)CC1 9544874 AGAIXVJSAUXAIX-UHFFFAOYSA-N 446.601 4.799 0 40 IJAB COc1cc(CCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OC)c1OC 9546190 HPMDJFMFNSASDZ-UHFFFAOYSA-N 431.492 4.827 0 40 IJAB Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(F)c(F)c2)cc1 9546609 NXYHAUIEMUYOIG-UHFFFAOYSA-N 448.469 4.996 0 40 IJAB CN(C)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(F)cc(F)cc2s1 9604197 SSFOUGHZBXVTCO-UHFFFAOYSA-N 440.313 4.545 0 40 IJAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC 9646424 DZHJGSURGGKKKB-UHFFFAOYSA-N 439.942 4.849 0 40 IJAB O=C(CSc1ccc2nc(-c3ccccc3)cn2n1)Nc1ccc(Br)cc1 9712863 CMARCTYBQARDFR-UHFFFAOYSA-N 439.338 4.890 0 40 IJAB CCSc1nnc(NC(=O)c2ccc(-n3nncc3-c3ccc(Cl)cc3)cc2)s1 9953956 YSWWEDWZUVZDCD-UHFFFAOYSA-N 442.957 4.804 0 40 IJAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 9984882 VXMFTPSCZASQEB-BMRADRMJSA-N 445.544 4.553 0 40 IJAB Cc1ccc2nc(COc3cccc(C(=O)Nc4ccc(N5CCCC5=O)cc4)c3)cn2c1 10390934 MSJVYHXLIWTSSE-UHFFFAOYSA-N 440.503 4.601 0 40 IJAB CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 11615400 KCAGEOUJNQFSND-IBGZPJMESA-N 449.309 4.736 0 40 IJAB O=C(N1CCC(n2c(=O)oc3cccnc32)CC1)C1(c2ccc(Cl)cc2)CCCCC1 12144211 BJVVJIKSAORYOI-UHFFFAOYSA-N 439.943 4.709 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccccc3Cl)cc2c1 12706575 MXZWGOZEHBPVOW-UHFFFAOYSA-N 440.975 4.730 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870658 IVUQBHITGJOAFC-QFIPXVFZSA-N 444.560 4.994 0 40 IJAB O=C(CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCc1ccccc1Cl 12975750 PHBAAQVOTBXYRN-UHFFFAOYSA-N 441.915 4.624 0 40 IJAB Cc1ccc(C)c(SCc2nc3sc(C(=O)NC4CCCC4)c(C)c3c(=O)[nH]2)c1 13112513 SKTPJMOGZIDZQS-UHFFFAOYSA-N 427.595 4.875 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1ccccc1)S(C)(=O)=O 13711768 KZDNZOJXSJFZTE-INIZCTEOSA-N 435.760 4.830 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2noc(-c3ccccc3)c2c1 14185172 FCBODUOZYURNFM-UHFFFAOYSA-N 447.516 4.532 0 40 IJAB CC(C)[C@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1nc2ccccc2[nH]1 14845719 DYQAPMZHAROONT-QFIPXVFZSA-N 431.515 4.894 0 40 IJAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc(F)c(Cl)c3)[nH]c(=O)c2c1C 15014613 UILYHTXRAJTGJI-JTQLQIEISA-N 425.938 4.654 0 40 IJAB CCN(Cc1cccc(F)c1)C(=O)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 18150828 YLPRMZKNJHMPAP-UHFFFAOYSA-N 436.483 4.514 0 40 IJAB O=C(Cc1csc(-c2ccsc2)n1)Nc1cc2c(cc1Br)OCCO2 19204459 ILYAVBYHTVWHRN-UHFFFAOYSA-N 437.340 4.587 0 40 IJAB COc1ccc(-c2c(C)nn3c([C@H]4CCN(Cc5ccccc5)C4)ccnc23)cc1OC 19582244 RBMWKVIZLQBMFN-NRFANRHFSA-N 428.536 4.711 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c(C)c1 20480991 XKVAMKWOQOUBSI-XMMPIXPASA-N 448.588 4.693 0 40 IJAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)oc2ccc(F)cc12 20676376 LNUOEXGXHNBOIK-UHFFFAOYSA-N 430.501 4.553 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(F)c(Cl)c4)ccc32)cc1 20889202 JDPNAGPPRJWRFH-UHFFFAOYSA-N 444.915 4.791 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(Cl)cc3)nnc2c1-c1ccc(Cl)cc1 21006161 FDLHPYDPDFULLP-UHFFFAOYSA-N 442.306 4.805 0 40 IJAB Cc1occc1-c1nnc(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)n1C 21278781 TXFBAHDRYKSRRJ-UHFFFAOYSA-N 434.481 4.689 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCC1(N(C)C)CCCCC1 21297845 OXQZSIJLELKNHV-UHFFFAOYSA-N 432.568 4.542 0 40 IJAB CCCCn1nnnc1NCc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 22109660 UOYBNGHIPZIZQY-UHFFFAOYSA-N 433.915 4.856 0 40 IJAB O=C(CSc1nncn1CCc1cccs1)N[C@H](Cc1ccccc1)c1ccccc1 22133648 VHMBJNAYUFTOAP-JOCHJYFZSA-N 448.617 4.775 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1C(=O)N1CCCCCC1 26119597 SSJGCWYZXNFIQN-UHFFFAOYSA-N 432.611 4.842 0 40 IJAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1 26783480 ZJTVPVAFGMMYJV-UHFFFAOYSA-N 429.501 4.718 0 40 IJAB COc1cccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCCC2)c1 27343148 TYSSLULBPGSSAP-OAQYLSRUSA-N 425.916 4.571 0 40 IJAB CC(=O)Nc1cccc([C@@H](C)N(Cc2ccccc2)C(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1 29060078 YOBGZWYJKAGFFD-CJAUYULYSA-N 442.515 4.517 0 40 IJAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NCc1ccc(CN2CCOCC2)cc1 29716273 BYGIXIWZOWBJQJ-SOFGYWHQSA-N 438.877 4.521 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc(-n2ccnc2)cc1 30515100 GUCLCXYTLPXGFW-UHFFFAOYSA-N 433.943 4.660 0 40 IJAB Cc1cc(C)nc(SCC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)n1 32526215 NOQFSJCYDKNYAX-UHFFFAOYSA-N 443.576 4.697 0 40 IJAB O=S(=O)(c1cccc(Br)c1)N(Cc1cccnc1)c1ccc(Cl)cc1 36392350 MISPPCGAJMDZBA-UHFFFAOYSA-N 437.746 4.893 0 40 IJAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 38654050 YIYJDRPLKIOYIR-UHFFFAOYSA-N 436.581 4.750 0 40 IJAB Cc1noc(C)c1COC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21 39983312 ZCVVGYODNQRCNI-UHFFFAOYSA-N 425.872 4.617 0 40 IJAB CCCn1nc(C(=O)Nc2ccc3[nH]c(-c4cccc(F)c4)nc3c2)c2ccccc2c1=O 40150672 NISSHHZJOGEMBR-UHFFFAOYSA-N 441.466 4.741 0 40 IJAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)no4)cc3)CC2=O)c1 46018660 UDODZIWMAMPENH-HXUWFJFHSA-N 438.487 4.704 0 40 IJAB O=c1[nH]c(N2CCN(c3ccc(F)cc3)CC2)nc2c(-c3ccccc3Cl)csc12 48986625 IBVRVTZIOLXWDD-UHFFFAOYSA-N 440.931 4.771 0 40 IJAB CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cc(Cl)cc(Cl)c2)=N1 57401537 MBDCIBKQPLVLLT-UHFFFAOYSA-N 437.352 4.749 0 40 IJAB Cc1ccc(Cn2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)cc1C 57426348 RFTYNDZHQCOWIU-UHFFFAOYSA-N 449.601 4.878 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)C45CC6CC(CC(C6)C4)C5)C3)cc(C(F)(F)F)n2n1 72340901 NCWBHZHHGUPEQD-WMVQRKQLSA-N 446.517 4.979 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CCCN(C(=O)c3nonc3C)C2)n1 72353975 BIZUCKSUBCUATL-SFHVURJKSA-N 444.457 4.711 0 40 IJAB CCc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2ccnc(N(C)C)n2)cc1 95463777 CTSBBLVYJPACSL-UHFFFAOYSA-N 426.568 4.556 0 40 IJAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccc(Cl)cc1 106505500 NVSRPAYGIBZZHQ-BKUYFWCQSA-N 448.931 4.698 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(C)c(C)c2)cc1 165500113 FPVGQNKMBSVAIA-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB O=C(NC[C@@H]1CCCN1c1nc2ccccc2o1)c1cc(Br)ccc1Cl 206774368 PAGBDHLTALZXJM-ZDUSSCGKSA-N 434.721 4.643 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N[C@H](C)c2ccc(C)cc2)S1(=O)=O 219186519 QEKMBTODLYQVTK-LJQANCHMSA-N 446.572 4.802 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220724674 IUPPKMMLPRIXMF-XLIONFOSSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 222592333 JQHHCUXZNZDNEW-JOCHJYFZSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 222619882 SOSKSWOSFYKURO-XUZZJYLKSA-N 440.653 4.993 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl 222724210 NQDKQNGRBQYZFV-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222907484 LSOFLDBWSJEJCE-AWEZNQCLSA-N 425.331 4.966 0 40 IJAB CCOc1ccc(CCC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1OCC 223454643 IKCYICDDYDLYGO-UHFFFAOYSA-N 427.526 4.582 0 40 IJAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223546874 JIHRJQSVHFFVQP-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)cc1 223993619 HUBOBSPTHJDFSK-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 224646091 VDDQGMHCLDQQDO-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 224942393 QAKAIHUIBOUFCE-DEOSSOPVSA-N 440.653 4.850 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 225223539 VLYJHHFNUMZJIZ-NRFANRHFSA-N 430.976 4.669 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC4CCCC4)cc3)ccc21 225732362 DTLCUMUOTYQURF-UHFFFAOYSA-N 432.567 4.595 0 40 IJAB COc1ccc(CN(CC(=O)O)C(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)cc1 257201639 AIKJRFNCIHWRHO-UHFFFAOYSA-N 428.488 4.879 0 40 IJAB COc1ccc([C@H]2CN(Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)cc1 257216232 CTQOBDJVZDESIU-AREMUKBSSA-N 430.548 4.776 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 260507428 LJVBLQKPEVZYGN-LJQANCHMSA-N 444.641 4.970 0 40 IJAB O=C(c1cccc(Br)c1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1 408613016 WITLUZZEKMQMQY-UHFFFAOYSA-N 427.386 4.968 0 40 IJAB CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)N(C)C1=S 409039380 GMXZFXGGRKKADY-BOPFTXTBSA-N 449.345 4.587 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1 409089827 KJKRDOPVSKSGAV-UHFFFAOYSA-N 436.577 4.695 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(CC)C3=O)cn(CC(=O)NC3CCCCC3)c12 409125105 JBDBFCZUNOHFAA-MOSHPQCFSA-N 439.581 4.709 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(COc2cc(C)ccc2C(C)C)n1C 409157802 WLSOZRREBFQODB-UHFFFAOYSA-N 440.569 4.565 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2c(C)n(C)c3ccccc23)C1=O 409174533 NCAVIIODEOCKTK-NDENLUEZSA-N 433.533 4.779 0 40 IJAB O=C(Nc1cc(-c2cc(F)cc(F)c2)[nH]n1)c1cc2c(Br)c(F)ccc2[nH]1 1149844937 HKLDLYFXZKFMSJ-UHFFFAOYSA-N 435.203 4.990 0 40 IJAB COC(=O)[C@H](NC(=O)C1(Cc2ccc(Cl)cc2)CC1)c1cccc(C(F)(F)F)c1 1597026599 OMBUBRZLNJASPH-QGZVFWFLSA-N 425.834 4.712 0 40 IJAB Cc1ccccc1CN1CC[C@@H](c2nc(C)c(CC(=O)Nc3ccccc3F)c(C)n2)C1 1848351796 HAVBWVOWQGUPGR-OAQYLSRUSA-N 432.543 4.712 0 40 IJAB Cc1ccc2nc(-c3cc4cccc(C)c4[nH]c3=O)c(NCc3ccc4c(c3)OCO4)n2c1 1330117 UGDOGVDBWAFNQX-UHFFFAOYSA-N 438.487 4.800 0 40 IJAB O=C1C(=O)N(OCc2ccc(Cl)cc2)[C@@H]2CCCC[C@H]2N1OCc1ccc(Cl)cc1 1813346 HLDVEGQHXFBFIU-WOJBJXKFSA-N 449.334 4.539 0 40 IJAB Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1Oc1ccccc1 1907691 BRJHNKZWKCLQHD-AWEZNQCLSA-N 439.464 4.712 0 40 IJAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 1973269 WNGJFLXQTQPODU-OQLLNIDSSA-N 433.460 4.691 0 40 IJAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(C)cc1 2061265 QDOIHULMTAAPQB-UHFFFAOYSA-N 443.521 4.748 0 40 IJAB Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2420141 WIYNGHRSTDARFC-UHFFFAOYSA-N 442.544 4.914 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(O)c1)N(c1nnc(CC(C)C)s1)C3=O 2435266 BHPIJXRTBMRPLA-FQEVSTJZSA-N 447.516 4.607 0 40 IJAB O=C(c1oc2ccccc2c1CSCc1ccccc1)N1CCN(c2ncccn2)CC1 3432001 RVEBODQJBSWWDN-UHFFFAOYSA-N 444.560 4.619 0 40 IJAB Cc1cc2cc(CN(Cc3ccco3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1C 6320880 IQTSSLWBGHPQDY-UHFFFAOYSA-N 445.588 4.857 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1 8777537 DSYAFKBIWRYRPJ-UHFFFAOYSA-N 425.573 4.789 0 40 IJAB CC(C)c1cccc2sc(N(C[C@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9036202 BEZWDQWCWXASSF-QGZVFWFLSA-N 438.549 4.903 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)NCC(F)(F)F 9126425 RVUVVFUAJOSNSK-KAMYIIQDSA-N 444.409 4.540 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)[nH]1 9199563 YJBMAAXSIMWYRN-UHFFFAOYSA-N 438.553 4.677 0 40 IJAB CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9309600 ZPNSOLOXSDYRGJ-BJKOFHAPSA-N 439.544 4.916 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 9398839 ZWRBRHABRAOLSA-GJZGRUSLSA-N 429.973 4.818 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 9526074 NKDGESLJRDJXMV-UHFFFAOYSA-N 436.489 4.803 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C(=O)N3CCCCC3)c3ccccc3)o2)cc1OC 9645831 UTXZOSUHOBNVGZ-FQEVSTJZSA-N 439.537 4.600 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3o2)c1 9886319 CEJNXAQRHWGINX-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB CCOc1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1 9985870 XNHBUVLAJNRLQH-UHFFFAOYSA-N 429.108 4.628 0 40 IJAB COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12 10066315 AUJVCEQYOMDCQJ-UHFFFAOYSA-N 435.549 4.675 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2N1S(C)(=O)=O 10324619 MOZYNLLFDYNJEN-MRXNPFEDSA-N 438.574 4.801 0 40 IJAB COc1ccc(-c2cc3nccc([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3n2)cc1OC 12127612 FRKCLSSGTNPRMB-QGZVFWFLSA-N 438.528 4.528 0 40 IJAB Cc1ncccc1C(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)CC1 12182596 XGWILQYPAACUSY-PKOBYXMFSA-N 435.494 4.550 0 40 IJAB COC(=O)c1cccc(NC(=O)CSc2nc(C(C)C)nc3sc(C)c(C)c23)c1 12636748 FZEWLRJIQMIEHM-UHFFFAOYSA-N 429.567 4.949 0 40 IJAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cc(C)nc2c1cnn2Cc1cccs1 12742344 NIRBZZHAMRSSCN-UHFFFAOYSA-N 438.528 4.660 0 40 IJAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCc3cccc(NS(C)(=O)=O)c3)c2c1 12767065 JYVRSWWZVRCPNZ-UHFFFAOYSA-N 445.544 4.512 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NCCc4c[nH]c5ccccc45)c(C)c3cc12 12885831 BBJQATFNYONAKO-UHFFFAOYSA-N 428.488 4.847 0 40 IJAB biogenic COc1ccc(NC(=O)N[C@H](COC(=O)Nc2ccc(OC)cc2)c2ccccc2)cc1 12952180 BLCHWOUYSUPBNM-JOCHJYFZSA-N 435.480 4.815 0 40 IJAB CCOc1c(Br)cc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1OC 12976680 BTWPKFDSLPIXSG-UHFFFAOYSA-N 432.236 4.805 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccccc1Cl)CC2 13058264 MMKUJTLBRBQKJR-VWLOTQADSA-N 436.939 4.943 0 40 IJAB COc1ccc(C2=NN(C(=O)c3cccc(F)c3)[C@@H](c3ccc4nccnc4c3)C2)cc1 13689716 ZETZKYOEUBFRKJ-XMMPIXPASA-N 426.451 4.769 0 40 IJAB Cc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1C 13944298 XEQWIDNRCXHPKW-HNNXBMFYSA-N 426.929 4.581 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(Br)c3)o2)cc1 14200506 RYUBAEUDJNXGOC-GFCCVEGCSA-N 446.326 4.821 0 40 IJAB Cc1ccc(Cn2c(S[C@@H](C(=O)N(C)C)c3ccccc3)nc3ccccc3c2=O)cc1 14229187 NZMQDYPUERTQNQ-HSZRJFAPSA-N 443.572 4.675 0 40 IJAB Cc1nc(COc2ccccc2C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)no1 14776158 GWGQABDKTAHSCI-UHFFFAOYSA-N 442.447 4.919 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1 15351398 RSOUJZZOGXBFRM-INIZCTEOSA-N 441.778 4.593 0 40 IJAB Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc(C)c1Cl 16269424 GNILCUYBUBBSLF-UHFFFAOYSA-N 442.865 4.830 0 40 IJAB Cc1cc(OCC(=O)Nc2cc(C)c(I)cc2C)ccc1Cl 17096662 DYRVUUKGKOWDBQ-UHFFFAOYSA-N 429.685 4.887 0 40 IJAB Cc1ncsc1C(=O)N1CCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1 19695316 MCAXKBUVIGSFOX-UHFFFAOYSA-N 441.988 4.648 0 40 IJAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)c4cccc(Br)c4)n3)cc2NC1=O 19796551 BYMZSVBTEQHHIV-JTQLQIEISA-N 444.310 4.544 0 40 IJAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1ccc(Cl)c(Cl)c1 20063215 OLSAECGLDZXLLQ-UHFFFAOYSA-N 433.316 4.808 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccccc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448458 DLXYGGUTFMXAJE-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)[C@H]2OCCc3ccccc32)cc1 27240804 MGKGYWJTAKZOHO-DFBJGRDBSA-N 428.532 4.690 0 40 IJAB COc1cc(C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)cc(Cl)c1OC(C)C 30176367 HHLNFBSHSWARQR-GOSISDBHSA-N 432.904 4.506 0 40 IJAB COc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC(C)C 32071987 HOIHZIOGPONFTJ-CQSZACIVSA-N 427.892 4.544 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1 33938904 PHYVVZRWOFZRTA-LYBHJNIJSA-N 434.561 4.896 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 35897950 MVFHNQUZSRRWHB-JFRXWTBNSA-N 439.533 4.588 0 40 IJAB O=C(N[C@H](C(=O)Nc1nccs1)c1ccccc1)C(c1ccccc1)c1ccccc1 36569405 HVXCPOVHKCROEE-QFIPXVFZSA-N 427.529 4.771 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)NC1(c2ccc(Br)cc2)CCOCC1 40155110 QISWVOVRSVXIOV-UHFFFAOYSA-N 442.275 4.833 0 40 IJAB COc1cccc(CNC(=O)Cn2c(COc3ccc(Cl)cc3)nc3ccccc32)c1 40160191 ZBBIFVVWRUAQJQ-UHFFFAOYSA-N 435.911 4.594 0 40 IJAB CN(c1ccsc1C(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 67245591 JTEJVFADTZKWBP-UHFFFAOYSA-N 426.991 4.679 0 40 IJAB COc1cccc(CCC(=O)N(C2CC2)[C@H](C)c2ccc3c(c2)OCCCO3)c1OC 72274688 PDPTUFOGOROSFO-QGZVFWFLSA-N 425.525 4.550 0 40 IJAB COc1cc2c(cc1OC)[C@H](CCc1c(C)noc1C)N(C(=O)c1cccs1)CC2 72342719 DJAXFDSHBSKRDS-IBGZPJMESA-N 426.538 4.743 0 40 IJAB Cc1nnc(-c2cccc(NC(=O)[C@@H](c3ccc(Br)cc3)N3CCCC3)c2)o1 79097167 DOULPYSZJBPDIO-LJQANCHMSA-N 441.329 4.583 0 40 IJAB CC[C@@H](NC(=O)c1cccnc1SC(F)(F)F)[C@@H](O)c1ccc(C(F)(F)F)cc1 95992927 HVFFAMQQQADFSN-KGLIPLIRSA-N 438.393 4.954 0 40 IJAB Cc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3ccc(Cl)cc3)s2)cc1 102949683 NMVZEXCKQBSCKV-UHFFFAOYSA-N 427.913 4.938 0 40 IJAB O=P(c1ccccc1)(c1cccc(Br)c1)c1cccc(Br)c1 202989807 PKHKPLVXRYPWPO-UHFFFAOYSA-N 436.083 4.851 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220252091 AIMPCENPWNXAKI-ZDUSSCGKSA-N 429.369 4.657 0 40 IJAB COc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223084075 WGMHGCANSJVSBA-IBGZPJMESA-N 440.584 4.529 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 223128072 OUYSHAOGDLVSDU-IAGOWNOFSA-N 434.552 4.530 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(OC)cc1 223950532 IACDYBAZGVHPJY-QHCPKHFHSA-N 438.549 4.686 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 223996446 JAWNVFIHEFVTCO-UHFFFAOYSA-N 440.546 4.664 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224233833 XRXCPMKIISOREU-HXUWFJFHSA-N 445.003 4.834 0 40 IJAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)c1 224295818 SWGNLCPDAGBSAD-OYDLWJJNSA-N 432.593 4.856 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225071836 DQVFXZITELFJEE-LJQANCHMSA-N 437.367 4.706 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225481290 ABFYRPAKRHLHCZ-HYBUGGRVSA-N 432.564 4.941 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)n1 257269478 MQDWAIYJGWGQSR-JOCHJYFZSA-N 447.564 4.522 0 40 IJAB Cc1ccc2scc(CC(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnccn5)o4)CC3)c2c1 257271383 MYBAQQIQROFAQU-QAQDUYKDSA-N 447.564 4.682 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408686892 SQHGWLDPANTEIK-VOBQZIQPSA-N 445.346 4.972 0 40 IJAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408706249 YNPJRBWNJIZVTN-UHFFFAOYSA-N 444.940 4.939 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 925217 STRUBGMLBVSPHM-DENIHFKCSA-N 434.609 4.704 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccn1 1362627 ZDCGREKNLYQLMS-UHFFFAOYSA-N 446.374 4.552 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1380188 DSWJULDRFZKLCU-DEOSSOPVSA-N 446.503 4.764 0 40 IJAB CN(C)C(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F 2618601 QRCOWLSMEYFBTQ-UHFFFAOYSA-N 440.878 4.787 0 40 IJAB C[C@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ncc(Cl)cc1Cl 3279371 GYIILUDERCUSBZ-NSHDSACASA-N 433.291 4.736 0 40 IJAB Cc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 3388845 BFFPBNLOKJZXER-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1cccnc1 3495837 UJTOTJXUJFUXHR-QAPCUYQASA-N 436.537 4.795 0 40 IJAB CC(=O)OCC[C@@H](O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 5291788 MIFROLHYXJWIOL-CAJPTJPZSA-N 430.585 4.731 0 40 IJAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)c1ccccc1 6144515 JYEYSTDBWPTKQH-CYBMUJFWSA-N 449.937 4.631 0 40 IJAB C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1)c1ccccc1 6283113 JBXMLNNDOZBOCC-INIZCTEOSA-N 449.576 4.637 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c1 8604927 QYCKFSGICSSABZ-UHFFFAOYSA-N 445.500 4.823 0 40 IJAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 8852733 APDHZTJOKCUNND-ZHSDAYTOSA-N 434.915 4.823 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(NCc2ccccc2)s1 8988504 ISIJRCKTAHPVLO-UHFFFAOYSA-N 434.974 4.851 0 40 IJAB COc1ccc(OC)c([C@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)c1 9090258 JOQWGUWJZLEPQU-HSZRJFAPSA-N 426.476 4.503 0 40 IJAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccccc1)N2 9109431 CELOWCPZCBKZJX-FCHUYYIVSA-N 443.482 4.581 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OCC 9194992 YPFXLARISSRMTO-UHFFFAOYSA-N 445.903 4.822 0 40 IJAB O=c1c2ccccc2n2c(-c3ccc(Br)cc3)nnc2n1Cc1ccccc1 9252079 IZNANOLPRRAIMQ-UHFFFAOYSA-N 431.293 4.522 0 40 IJAB CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9409161 VZFRXFULKISOAE-AREMUKBSSA-N 439.515 4.969 0 40 IJAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1Cl 9514997 UAQGBABNOWHYIL-HNNXBMFYSA-N 426.973 4.827 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)c1C 9537258 GMDIQEGMJCPHDO-UHFFFAOYSA-N 425.535 4.525 0 40 IJAB CCC(=O)N(c1nnc(SCc2csc(-c3ccc(OC)cc3)n2)s1)C1CC1 9579183 ZYXCPCBPMYNUEP-UHFFFAOYSA-N 432.596 4.868 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(C)=O)cc1)oc1ccccc12 9663570 LNFIZEJTSFMGIX-AWEZNQCLSA-N 446.459 4.737 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 9670360 ILGNEVZWFWBERT-LBPRGKRZSA-N 425.851 4.514 0 40 IJAB CCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(OC)c2)cc1 9712814 CTJIEFZCFCWXIR-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB Cc1cccn2cc(CSc3nc4cc(Cl)ccc4c(=O)n3Cc3ccco3)nc12 9963766 UZYXHSPWKOEDHD-UHFFFAOYSA-N 436.924 4.940 0 40 IJAB O=C(CSc1nnc(-c2ccco2)o1)Nc1ncc(C23CC4CC(CC(C4)C2)C3)s1 12374930 DKLMVYNKCVRSQM-UHFFFAOYSA-N 442.566 4.985 0 40 IJAB CCCCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 12548649 PZSXMMJOKDDVEO-UHFFFAOYSA-N 445.404 4.574 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)c2cccc(Cl)c2)nc2sc(C)c(C)c2c1=O 12775798 IPNLFBWFQUKIBY-ZDUSSCGKSA-N 436.986 4.738 0 40 IJAB COc1ccc([C@H](CNC(=O)c2ccccc2C(=O)c2cccs2)N2CCCC2)cc1 12819695 LJNVGWXXZMZXDQ-QFIPXVFZSA-N 434.561 4.555 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(Cl)sc1Cl 12917893 ZRZDELCHJMOITQ-UHFFFAOYSA-N 430.744 4.997 0 40 IJAB COc1ccc(OC)c(CCC(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2C)c1 12922320 JJDKQXCTTOWKDA-UHFFFAOYSA-N 434.540 4.568 0 40 IJAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)COc1ccc2ccccc2c1 13038270 RVOGELDKWYSNKJ-UHFFFAOYSA-N 443.503 4.718 0 40 IJAB Cc1cc(Br)cc(Cl)c1OC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C 13074413 CAIUNENJMBSHFP-INIZCTEOSA-N 442.712 4.910 0 40 IJAB COc1cc(C)c(NCc2cc3c(OC)c(OC)c(OC)cc3[nH]c2=O)cc1C(C)C 13561308 KVRTVTGMAXQQOK-UHFFFAOYSA-N 426.513 4.606 0 40 IJAB COC(=O)c1sc2cc(NC(=O)c3cc(-c4ccc(OC)cc4)[nH]n3)ccc2c1Cl 13960307 HRQXFLUPQXYDPQ-UHFFFAOYSA-N 441.896 4.992 0 40 IJAB CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)C(=O)[C@@H]2c2ccc(OC)cc2)cc1 15413051 VHELYVGPMALRQI-VWLOTQADSA-N 430.504 4.523 0 40 IJAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)[C@@H]1C 16044717 FEZCXRDDVKUDOY-HLIPFELVSA-N 437.565 4.699 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1Br 16575328 PTSSQXBMVSHQFH-UHFFFAOYSA-N 437.359 4.619 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(C(=O)OC(C)C)cc1 16575519 DSGTZEYVKONJAW-UHFFFAOYSA-N 441.336 4.694 0 40 IJAB CCOc1ccc([C@@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1 19532683 SZQVTLMFASBLMX-RPBOFIJWSA-N 433.548 4.623 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)c(C)c1C 19577376 SDTRXFRZKWCGBP-QHCPKHFHSA-N 431.584 4.957 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C(=O)C(C)C)CC2)sc1CCOc1ccc(Cl)cc1 19738726 YFVZHXCIQRFAED-JOCHJYFZSA-N 437.005 4.583 0 40 IJAB Cc1cccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccc(Cl)cc4)cc23)c1 21867120 DKCUYPZPCMFTEE-UHFFFAOYSA-N 443.894 4.542 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)s1 22666423 REYSQPMAKCMWPX-UHFFFAOYSA-N 432.592 4.766 0 40 IJAB COc1cc2c(cc1OC)CN(Cn1c(COc3ccccc3)nc3ccccc31)CC2 23968351 GYHFGYHCUOIXGT-UHFFFAOYSA-N 429.520 4.648 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2Cl)c2ccccc2)cc1 24927557 VRMBIZHTORWRAD-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 25424828 KWWIURPWSWYJFC-UHFFFAOYSA-N 441.896 4.698 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3F)n2CC(C)C)c1 32579567 MKNOJUZYDZKAMW-UHFFFAOYSA-N 428.533 4.788 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(F)cc1 32604065 CLCWYYIEGJHHCR-UHFFFAOYSA-N 435.322 4.597 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)o2)cc1 32904464 XNVDBKSZRYFSGJ-UHFFFAOYSA-N 446.532 4.635 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C)c3)c(Cl)c2)cc1 38754724 IWWMDWAUWCBJBB-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB Cc1ccc(-c2csc(NC(=O)c3cc4c(cc3Br)OCCO4)n2)cc1 41126744 XFHVQYZWYVQMLY-UHFFFAOYSA-N 431.311 4.905 0 40 IJAB CC[C@@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc2c(c1)OCCO2 49005101 LLDYSNOHTOZKDW-GOSISDBHSA-N 432.524 4.858 0 40 IJAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)c(Cl)c1 57327510 DDKWRDSUVWGTQH-UHFFFAOYSA-N 436.924 4.656 0 40 IJAB COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)c1cc(C)nc2c1c(C)nn2C 58106282 VEMOKVMCGJCIBO-IBGZPJMESA-N 442.563 4.867 0 40 IJAB C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 62001395 DYVCWIDNNCVUOG-DPUIKJEASA-N 431.661 4.672 0 40 IJAB biogenic CSc1cccc(-n2nc(-c3nc(-c4ccc(F)cc4)no3)c3ccccc3c2=O)c1 64950126 NPXCKKHXHXDRFF-UHFFFAOYSA-N 430.464 4.964 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1[C@H](OC(=O)c1ccnc(-n2cccn2)c1)C(F)(F)F 95406411 WYLLYTPIWQNVHJ-FQEVSTJZSA-N 441.413 4.530 0 40 IJAB O=C(N[C@H]1CCN2CCC[C@@H]2C1)c1ccc(Oc2ccc(Br)cc2)c(F)c1 95954684 HZHFQRYOWFJABM-DLBZAZTESA-N 433.321 4.737 0 40 IJAB CC(C)(C)CC(=O)N1CCC2(CC1)C[C@@H](CC(=O)Nc1cccnc1)c1ccccc1O2 96079953 FRCNCLYETOFUFN-LJQANCHMSA-N 435.568 4.774 0 40 IJAB COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115942 LHKPALGNWJXEFQ-HXUWFJFHSA-N 446.455 4.575 0 40 IJAB biogenic CC(C)Oc1cccc(CN2C[C@H]3CCC[C@H](C2)C3(O)c2nccn2Cc2ccccc2)c1 100150293 HHFQIPUQEODAPK-JWQCQUIFSA-N 445.607 4.838 0 40 IJAB CCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101185159 YHWRGPPHBFCXQM-VJBWXMMDSA-N 448.906 4.790 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 102227674 QOFRJFYRVAOCNS-VWKPWSFCSA-N 427.928 4.669 0 40 IJAB Cc1ccc(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)c(C)c1 102995131 ZDBMAILRFPXDEN-FYJGNVAPSA-N 426.472 4.668 0 40 IJAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1ccc(F)cc1 106691049 GCAFNLAOTQHJKR-DHDCSXOGSA-N 439.249 4.667 0 40 IJAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccccc2OCc2ccc(C(=O)O)cc2)S1 222634860 ORCLPLOAOKBYGB-XARZLDAJSA-N 445.544 4.948 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 222643957 BYUZYMRMKYEOEB-HSZRJFAPSA-N 428.548 4.660 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccco1 223128089 CNOAQXSSTIBQHC-QHCPKHFHSA-N 438.955 4.989 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 223135599 SPQANVWOEOYEAY-IAGOWNOFSA-N 434.552 4.530 0 40 IJAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)s1 224016904 WOHGJCKEWIRQTA-UHFFFAOYSA-N 425.023 4.790 0 40 IJAB Cc1ccccc1CSCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1 224078242 GOSVADULVDRBJZ-OAQYLSRUSA-N 438.637 4.747 0 40 IJAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 224560956 TXFBTBQKFVPMPS-OAHLLOKOSA-N 430.913 4.547 0 40 IJAB CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc2ccccc2c1 225050326 KDKHJDYXARKMRP-UHFFFAOYSA-N 437.302 4.660 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225459141 LRWHIMMUSHUUAO-NZQKXSOJSA-N 426.626 4.950 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 225595728 AMYUVZQVBVVOJW-AREMUKBSSA-N 428.576 4.540 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CN(C(=O)c3[nH]c4ccc(F)cc4c3C)CCO2)n1 257249092 JGUPVHJCOIWYPV-JOCHJYFZSA-N 445.498 4.671 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccccc3)n2)C1 260712541 ITKLKFHPVVNFDN-RBUKOAKNSA-N 438.645 4.578 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OC)cc2OC)cc1 408625299 JINVENQGKYHDHN-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c1 408664850 KVUZVKWVNKBUQA-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)c1C 408669132 WRHQDPLKROBUTI-UHFFFAOYSA-N 436.430 4.613 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(C)c(C)c3)n2)c1 408696625 CQXDAMZRKSEATD-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)cc1 408917878 CHITYNFOMKDHRM-LQDNNDEMSA-N 444.328 4.898 0 40 IJAB Cc1cc(-c2cc(C(=O)NCc3ccccc3Cn3ccnc3)c3c(C)noc3n2)c(C)o1 513828942 SKNRLSVWTYZFDH-UHFFFAOYSA-N 441.491 4.583 0 40 IJAB CC(C)C[C@@H](C(=O)N1CCN(CCn2ccc3ccc(Cl)cc32)CC1)n1cccc1 1083103398 YKFZWXFNQMZSMF-QHCPKHFHSA-N 426.992 4.528 0 40 IJAB CN1CCC(Cc2ccccc2)(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)CC1 1848352555 AAKQETOFKDTRFY-RUZDIDTESA-N 441.619 4.971 0 40 IJAB Cc1cc(I)ccc1NC(=O)COc1ccc(Cl)cc1Cl 851409 CZYZUCCJCDNCTN-UHFFFAOYSA-N 436.076 4.924 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc1Cl 913613 XUYILELHJDMUJU-UHFFFAOYSA-N 444.984 4.932 0 40 IJAB CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccc(F)cc4)=NN31)C(=O)N2 934752 STOVDFZFUJDFKB-ATIYNZHBSA-N 443.478 4.745 0 40 IJAB O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc2ccccc2c1 1105454 VKXOWKKVNIPTJX-UHFFFAOYSA-N 427.489 4.505 0 40 IJAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 1374157 CPUCWAUORDSQBZ-HSZRJFAPSA-N 446.555 4.685 0 40 IJAB O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 1579730 DHZOGKCKEJECFV-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)c1 2348610 LLCWJOOWCBYMPY-UHFFFAOYSA-N 448.548 4.846 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o2)c1C 2448179 QFKBDUGXOJBXOH-KRWDZBQOSA-N 434.562 4.639 0 40 IJAB COc1ccc(CNC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1 2629729 JTOXSLGZXQKENH-UHFFFAOYSA-N 429.472 4.619 0 40 IJAB Cc1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)c(C)c1 2716508 JFUFWXWYRZJGJL-UHFFFAOYSA-N 432.495 4.659 0 40 IJAB CCn1ncc(S(=O)(=O)n2nc(-c3ccc(C)cc3)c(C)c2-c2ccc(C)cc2)c1C 2745809 GATSQRLDJIXDCL-UHFFFAOYSA-N 434.565 4.904 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nc3ccccc3c(=O)[nH]1)oc1ccccc12 3358869 RNVINOXBZQELCG-CYBMUJFWSA-N 445.500 4.950 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)c1ccc(Cl)s1)CC2 3410885 IYRBDQCUODZXTH-OAQYLSRUSA-N 449.981 4.755 0 40 IJAB CCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 3850246 JOLKBUSRBZYZEH-AGOHOTBSSA-N 430.585 4.552 0 40 IJAB Cc1nc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n(C2CCCCC2)c1C 6647664 ACGBIHMPKAUMLJ-OAHLLOKOSA-N 426.586 4.861 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)NCc2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 7652426 JHYNEZUAKJNQGI-GGAORHGYSA-N 428.960 4.745 0 40 IJAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 8762914 GUHALLWLYNNCQT-PSKPXVDVSA-N 437.580 4.703 0 40 IJAB biogenic COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)c1 8810085 PSBZTFJVUZSBBM-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nnc(C4CC4)s3)[C@@H]2c2cccs2)cc1 9125631 NBLUEIZKDZHCFX-QFBILLFUSA-N 438.578 4.908 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)c3cccs3)C3CCCCC3)n2)cc1OC 9186325 LBSIVRQZIFZPFJ-UHFFFAOYSA-N 427.526 4.790 0 40 IJAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)c1c(-c3ccccc3)n(C)c3ccccc13)C2=O 9285840 NDZZOTCQIHFOEG-MRDQGFSESA-N 429.520 4.529 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1C)c1nc(-c2cccc(C(F)(F)F)c2)no1 9384820 SQTUIKNNYHKFRR-NSHDSACASA-N 432.431 4.799 0 40 IJAB O=C(Nc1c2c(nn1-c1ccccc1)C[S@@](=O)C2)C1(c2ccc(Cl)cc2)CCCC1 9413870 XJZJLUSGXZGWLV-SSEXGKCCSA-N 439.968 4.739 0 40 IJAB COc1ccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc4c(cc32)OCO4)cc1 9610794 LTUBQHDOYWFUPM-UHFFFAOYSA-N 441.483 4.635 0 40 IJAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1 9663631 JFCAWQSKBIACII-UHFFFAOYSA-N 438.455 4.743 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 9664752 OSHYHKMNLSJGGR-LLVKDONJSA-N 430.810 4.690 0 40 IJAB O=c1c(Cl)c(N2CCC[C@H]2c2cccs2)cnn1-c1ccc(C(F)(F)F)cn1 9847417 BNXDKFTUQGGCNG-LBPRGKRZSA-N 426.851 4.703 0 40 IJAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(S(C)(=O)=O)cc4)n3)oc12 10750680 GWXUUKFBJCJWFA-UHFFFAOYSA-N 442.518 4.611 0 40 IJAB O=C(Nc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1)c1ccco1 11534923 ODCDLPDKNQUZSP-UHFFFAOYSA-N 434.423 4.773 0 40 IJAB CN(C)CCCN(C(=O)c1ccccc1Br)c1nc2c(F)cccc2s1 12140987 LKUXPTLKZLENNZ-UHFFFAOYSA-N 436.350 4.796 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C3CCCC3)c2NC(=O)c2ccco2)cc1 12389934 CHXGSWHIUIJXRO-UHFFFAOYSA-N 442.537 4.907 0 40 IJAB O=C(CSc1nc2ncc(Cl)cc2[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1 12582393 ZFNJRXZXTMGQHX-LBPRGKRZSA-N 443.985 4.719 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)C1(c2ccc(Br)cc2)CCCC1 12857186 OXDAMCYBIBVKFA-UHFFFAOYSA-N 429.358 4.736 0 40 IJAB CCCSc1nnc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)s1 12858570 DLMARHOKMQLYPY-UHFFFAOYSA-N 428.568 4.546 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)c(C)c3cc12 12867103 BZHNLONGKSMSHE-QYBDOPJKSA-N 437.536 4.551 0 40 IJAB biogenic CC[C@H](C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12919869 YSQJFUPJZAKABA-SFHVURJKSA-N 440.609 4.728 0 40 IJAB COc1ccc(-c2cc(NC(=O)CCN3C(=O)CSc4ccccc43)ccc2OC)cc1 13164004 LXYDFBQBXUSJPL-UHFFFAOYSA-N 448.544 4.838 0 40 IJAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500131 KDRDXBFAHSAMQI-JOCHJYFZSA-N 436.604 4.864 0 40 IJAB COCCCNC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3c(C)c2oc1=O 13572497 VHWUYKNIPPFDRG-UHFFFAOYSA-N 437.467 4.657 0 40 IJAB Cc1cc(C)cc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 13596028 CWKHFRYAXFJXOI-RTBURBONSA-N 430.614 4.633 0 40 IJAB COc1ccc2c(c1)/C(=C1\N=C(c3ccccc3)OC1=O)C=C(c1ccc3c(c1)OCO3)O2 13608972 DNLYNFXHKDEQOH-CLCOLTQESA-N 439.423 4.572 0 40 IJAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@@H]1Cc2ccccc2S1 14506377 OKHFOHUNGOFBLA-DEOSSOPVSA-N 425.557 4.932 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19294112 IEODSPFPPANROJ-FGZHOGPDSA-N 447.514 4.654 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccc(F)c2)C1 19449540 VJSOBMQWJDJEFB-MHZLTWQESA-N 431.555 4.847 0 40 IJAB CCCN1CCN(C(=O)c2csc(C)c2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O 19503125 HPUVDDNLUTWJAQ-HSZRJFAPSA-N 447.604 4.672 0 40 IJAB Cc1c(C(=O)N[C@H](c2cc(O)n3nc(-c4ccccn4)cc3n2)C(C)C)oc2ccccc12 19566255 KFIFERRWAFWVRU-QHCPKHFHSA-N 441.491 4.679 0 40 IJAB COc1cccc(CN2CCC[C@@](Cc3ccccc3-c3ccncc3)(C(=O)N(C)C)C2)c1 19579532 BRIQTOREPHRLNU-NDEPHWFRSA-N 443.591 4.670 0 40 IJAB COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@@H]4C)c3C)C2)cc(OC)c1OC 19634134 GYNIGXQVEMIMCO-ZBQZNYHESA-N 441.524 4.607 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1CN(Cc2ccnc3ccccc23)CCO1 19702894 YZRPUFOEGDSLMK-NRFANRHFSA-N 446.576 4.556 0 40 IJAB CCCOc1ccccc1CN1CC[C@@H](c2ncc(C(=O)Nc3ccccc3F)c(C)n2)C1 19758034 SBQHOOFBGLGDQN-HXUWFJFHSA-N 448.542 4.955 0 40 IJAB Cc1nc([C@@H]2CCCCN2Cc2cccc(F)c2)ncc1C(=O)NCc1ccc(F)cc1 19764971 RXORZGCTARXXRA-QHCPKHFHSA-N 436.506 4.720 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)sc2c1CCCC2 20106856 JVTIEMJOXUYTBD-INIZCTEOSA-N 426.582 4.898 0 40 IJAB COc1ccc(NC(=O)c2cnc3scc(-c4ccc(C)cc4)n3c2=O)cc1Cl 20768172 GMNQUWCVUWDHSU-UHFFFAOYSA-N 425.897 4.646 0 40 IJAB CC(C)(C)C(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)C(C)(C)C)cc2)cc1 21084931 LPILYIHQWQNXQG-UHFFFAOYSA-N 446.565 4.507 0 40 IJAB O=C(Cc1nc(COC(=O)c2cc3c(F)cccc3s2)cs1)NCc1ccccc1 23076130 ZVMMLOLUNYPIJY-UHFFFAOYSA-N 440.521 4.713 0 40 IJAB Cc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C 23805356 WIPRPGZYQPFWHP-INIZCTEOSA-N 434.458 4.748 0 40 IJAB COc1cccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(Cl)cc2)c1 28527809 HVDKCQUEVXVBKZ-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB O=C(Nc1ccc(C(=O)Nc2nnc3ccccn23)cc1)c1cc(Cl)cc(Cl)c1 30691138 PXJSTALSTPUDAT-UHFFFAOYSA-N 426.263 4.541 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)c1 32074668 KRXHOUUQYPJZBV-QGZVFWFLSA-N 440.887 4.701 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CCCN(c3ncnc4oc(C)c(C)c34)C2)c(Br)c1 32959970 DXQYYOCIYKVOLJ-HNNXBMFYSA-N 443.345 4.766 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3Cc2ccccc2)cc1OC 36616303 ATVBQBZADBVVMY-KRWDZBQOSA-N 444.535 4.605 0 40 IJAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4cc(Cl)ccc4Cl)CC3)n2)cc1 37171001 NEAJUWIAVKFVAR-OAHLLOKOSA-N 445.350 4.871 0 40 IJAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(CN2CCc3ccccc3C2)cc1 38831750 QFIPQBBOFWEXLK-UHFFFAOYSA-N 439.603 4.771 0 40 IJAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1ccc(F)cc1Cl 40134513 ACGVFRQVRVWBRJ-UHFFFAOYSA-N 426.801 4.877 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccsc3)c2)c1 48236141 FWTHHAJIRVXPLO-UHFFFAOYSA-N 434.970 4.783 0 40 IJAB COc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1Cl 57317277 JOROMIQCYLRHTQ-UHFFFAOYSA-N 437.220 4.521 0 40 IJAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)s1 57369602 ANIMHBOTHGNFFH-UHFFFAOYSA-N 447.604 4.980 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccsc3c2=O)c1 57488226 BLXSYHFCSLARAF-IRXDYDNUSA-N 441.622 4.661 0 40 IJAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2s1 59294043 XPNWWMMDTGBBRY-UHFFFAOYSA-N 434.546 4.925 0 40 IJAB CCOC(=O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2cccc(C)n2)cc1 67297899 GXKHWGWPKPYTQY-PNHLSOANSA-N 443.459 4.503 0 40 IJAB COc1ccc([C@H](CNC(=O)c2ccc(OC3CCCC3)c(OC)c2)N2CCCC2)cc1 69982143 HRDCDIBZRHUSLK-QHCPKHFHSA-N 438.568 4.592 0 40 IJAB CC[C@@H](NC(=O)Nc1cccc(OC)c1)c1noc(-c2cccc(Br)c2)n1 72275184 PCEMXRIMPJAERA-MRXNPFEDSA-N 431.290 4.781 0 40 IJAB CCCn1cc(C2=CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)c2cccnc21 96386509 FZODXCHFAYJTCP-UHFFFAOYSA-N 445.972 4.586 0 40 IJAB O=S(=O)(c1ccccc1)N1N=C(c2ccco2)C[C@H]1c1cccc(Br)c1 97104882 ILYGWZHXOMNZFS-SFHVURJKSA-N 431.311 4.582 0 40 IJAB CCCC(=O)NCCn1nc(C2CCN(CC3=CC[C@H]4C[C@H]3C4(C)C)CC2)c2cccnc21 100728211 JZXTUCFMIZXHCX-JTHBVZDNSA-N 449.643 4.519 0 40 IJAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc(F)c(F)c1 103177414 PKVCWPBYKANKCV-CJKMCJCZSA-N 427.285 4.815 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 107637399 JSNYKWJESVFXCM-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(NCc1cccc2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 222856438 DGCPIKGCNQPCSU-UHFFFAOYSA-N 442.968 4.598 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)o2)cc1 223407019 OBCVJCMNMUJNRJ-INIZCTEOSA-N 446.956 4.553 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223598806 QWIDQQYHVOCGEH-QFIPXVFZSA-N 430.589 4.783 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223823295 MDXAWYJTBWQPOW-HXUWFJFHSA-N 432.539 4.901 0 40 IJAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1 223853654 TVBJUNUIWHWSCD-YVUGPFRESA-N 448.519 4.644 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 223887243 GLCNJIUVHQGSAF-ZEQRLZLVSA-N 440.576 4.510 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224100149 ZSFMEUGMEPIGFL-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 225054947 HIRCGCPUAXXTDE-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)ccc21 225110762 AHXCEULISBYXSQ-UHFFFAOYSA-N 429.973 4.587 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1NC(C)=O 225324064 HTGSVKHBKIGSBH-GOTSBHOMSA-N 449.580 4.608 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225445748 OFEQZINOBWEWPQ-DEOSSOPVSA-N 438.612 4.739 0 40 IJAB COC(=O)c1cc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)ccc1Cl 225683182 UDPYIJPBPJFFPJ-KRWDZBQOSA-N 434.945 4.724 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257269126 MORQEUSLXAZBAQ-IBGZPJMESA-N 448.954 4.983 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2 257281575 OPXPGBAWRBSCGK-ZEQRLZLVSA-N 428.580 4.556 0 40 IJAB O=C(O)COc1ccc(CN2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)cc1 257336866 YQIMJDCGTRXUCC-LJQANCHMSA-N 440.927 4.762 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(OC)cc3)cc2)C(=O)O)n[nH]1 408630562 BUHVJGPTHSUQQE-UYRXBGFRSA-N 425.510 4.563 0 40 IJAB CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)ccc1O 408634592 SBQXVNUHVFBOBO-PDGQHHTCSA-N 445.928 4.941 0 40 IJAB CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409247462 HLXBXSWIANKVRE-IBGZPJMESA-N 436.577 4.860 0 40 IJAB CCNC(=O)c1ccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 510055239 JWFRFRQEKMNKAN-QGZVFWFLSA-N 449.551 4.628 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN[C@@H](c2cccc(Cl)c2)C1 513995801 ASGWFBLKVNHECO-LJQANCHMSA-N 430.335 4.754 0 40 IJAB Cc1cc(O)c(C(C)C)cc1NC(=O)COCC(=O)Nc1cc(C(C)C)c(O)cc1C 533495884 KWVZTWJVTBXJJB-UHFFFAOYSA-N 428.529 4.555 0 40 IJAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1 884218 CRYVPNMIADEVKM-OALUTQOASA-N 436.478 4.957 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccc(F)cc3)cc2c1 1366826 YAWCYPATPISRNT-UHFFFAOYSA-N 434.442 4.658 0 40 IJAB CCOc1ccc2nc(Cl)c(CN(Cc3cccs3)C(=O)c3cnccn3)cc2c1 1367877 AMTAFJHEBZZLIF-UHFFFAOYSA-N 438.940 4.981 0 40 IJAB O=C(Nc1ccc(F)cc1)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1 1953748 YTQFPYRDBUAKAT-UHFFFAOYSA-N 441.890 4.642 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1C 2225831 FUAFGUYXKZCFSU-UHFFFAOYSA-N 443.550 4.632 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 8705155 ZLKKGOAWRYXUSS-UHFFFAOYSA-N 444.516 4.503 0 40 IJAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccco3)C[C@@H]21 8717750 HVOFPZOJNATGBB-QFIPXVFZSA-N 429.520 4.824 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)cc1Cl 8810676 DAUSIZFJWJLYKY-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1 8826092 NADALLKVRAXIQZ-SFHVURJKSA-N 442.705 4.804 0 40 IJAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(Cc3ccccc3)n2CC(C)C)sc1C 8946164 ZYHNHDNLKMDECS-INIZCTEOSA-N 429.615 4.718 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(C)c(C)c2)cc1 8983539 YWGSHVBHYQVIGZ-UHFFFAOYSA-N 440.609 4.814 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cccc(Cl)c4)cc3C2)cc1 9203739 TXVVCWUIDKRQFC-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB O=C(CSc1ccccc1C(=O)N[C@H]1CCSc2ccccc21)NCc1ccco1 9255683 LRDNHCIKRJLJLA-IBGZPJMESA-N 438.574 4.655 0 40 IJAB COc1ccc(OC)c([C@H]2c3c(n[nH]c3-c3ccc(F)cc3)C(=O)N2c2ccccc2)c1 9359598 JHDSSZONUOSKPT-DEOSSOPVSA-N 429.451 4.983 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)c1 9365242 NBBFTZLWVMCLNC-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB O=C(/C(=C/c1cccs1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCC1 9609309 LDWUXJJLKTXLHK-GHRIWEEISA-N 433.558 4.876 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)o1 9613608 QZMKAMHXIDXTKW-GOSISDBHSA-N 429.498 4.837 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 10010534 JUFTXZIYTZLQBX-UHFFFAOYSA-N 429.992 4.554 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)CCOc3ccccc3)nc12 10187675 BAKPUXJXDFGSGZ-UHFFFAOYSA-N 449.532 4.711 0 40 IJAB CCc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10335698 KXVODDJUIITCCC-UHFFFAOYSA-N 426.513 4.607 0 40 IJAB CCc1c(C)sc2nc(C(C)C)nc(SCC(=O)NCc3ccc4c(c3)OCO4)c12 12500094 XTUKSIFCQHLVNT-UHFFFAOYSA-N 443.594 4.823 0 40 IJAB CC(=O)NCCc1ccc(C(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1 12530983 UJPVNELSDDOFPU-UHFFFAOYSA-N 429.545 4.679 0 40 IJAB O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ncc(Cc2ccc(Br)cc2)s1 12731371 AGTWDANPIQIFHQ-KRWDZBQOSA-N 443.322 4.737 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CCn1cnc2scc(-c3ccccc3)c2c1=O 12760531 HDOOAUUMCRDMEX-UHFFFAOYSA-N 439.924 4.816 0 40 IJAB COc1ccc(CNC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc1OC 12770379 PXHSNYNHTQVNGY-UHFFFAOYSA-N 430.508 4.626 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2cccc(Br)c2)cs1 12782593 GDFJZWJUCBAWNW-UHFFFAOYSA-N 435.368 4.632 0 40 IJAB O=C(NCCc1cccc(Cl)c1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579402 HNKZGYPCWNUYTG-JLPGSUDCSA-N 443.934 4.951 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)cc1C 13870669 PEZIKLJTNUCCMS-HNNXBMFYSA-N 430.961 4.956 0 40 IJAB O=C(/C=C/c1cccs1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 14086628 CAYOOTMZPUQAOY-MDZDMXLPSA-N 430.327 4.765 0 40 IJAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1OC 14792598 MXVTVLKFIDRGEF-SFHVURJKSA-N 432.520 4.766 0 40 IJAB O=C(Nc1ccc(Br)cc1F)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 15007958 NRNSGKORFNLKGR-UHFFFAOYSA-N 439.712 4.733 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OC)c(Br)c2)c1 16639323 BHKOQVDTJRAUNG-UHFFFAOYSA-N 437.359 4.763 0 40 IJAB CCN(C(=O)COC(=O)c1cc(C)n(Cc2ccco2)c1C)c1nc2ccccc2s1 17275822 BPOWEBDXSSDBRE-UHFFFAOYSA-N 437.521 4.566 0 40 IJAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)[C@H]2CC=CCC2)C1 19447233 YXZHYZNJVSKZEY-NEKDWFFYSA-N 445.607 4.638 0 40 IJAB Cc1nc([C@H]2CCCN2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 19696171 KAHPXQVGJOTMIA-HSZRJFAPSA-N 448.517 4.880 0 40 IJAB O=C(CC1CCN(C(=O)CC2CCCCC2)CC1)NCc1ccccc1N1CCCC1 19748315 FJXHJVICVRNCSU-UHFFFAOYSA-N 425.617 4.502 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1[C@H]1CC=CCC1 19820714 PPMQZFZNKBJICO-NKKJXINNSA-N 443.547 4.702 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20144194 AHGPXAOTOSWCCI-UHFFFAOYSA-N 436.689 4.872 0 40 IJAB O=S(=O)(Cc1ccccc1)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20522872 DSEOQVDDXMPKIU-FQEVSTJZSA-N 439.924 4.599 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc3ccccc3[nH]2)ccc1C 20900758 JMZCEKCNARTDSU-UHFFFAOYSA-N 435.505 4.538 0 40 IJAB O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1-c1ccccc1 23077372 JETVPCCTFRWSHY-UHFFFAOYSA-N 448.320 4.855 0 40 IJAB O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1 23535652 NCRZZQMOKIPOML-UHFFFAOYSA-N 438.449 4.971 0 40 IJAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 25990032 ZWNHMSFUTYRUAP-MRXNPFEDSA-N 428.554 4.790 0 40 IJAB O=C(c1cccs1)N1CCC[C@H](C(=O)N2Cc3ccccc3[C@H](c3ccccc3)C2)C1 29839667 ATVWZHZMMVCBJE-GMAHTHKFSA-N 430.573 4.775 0 40 IJAB COc1cc(CN(C(=O)c2ccc(-n3nccc3C)cc2)C2CC2)ccc1OC(F)F 32772487 KDNXJOQDGUKMOJ-UHFFFAOYSA-N 427.451 4.596 0 40 IJAB CCc1ccccc1O[C@@H]1C(=O)N(Cc2cccc(NC(C)=O)c2)[C@H]1c1cccc(OC)c1 40157775 VYQXULRNMRVOOQ-UIOOFZCWSA-N 444.531 4.747 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccccc2F)c(C)c1 49004176 RTBKPZUGZWAGFO-UHFFFAOYSA-N 446.569 4.568 0 40 IJAB CC[C@@H](C)n1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2ccsc2c1=O 67335140 JNSPLAGEVNPGDQ-LLVKDONJSA-N 437.974 4.822 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC(C)C)cc3)c2)cc1 71930527 HHPMSLJJEDBWGJ-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB COc1cc([C@H]2SC(C)=Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc(OC)c1OC 95478041 BIRKSJKFKIWXDT-AUUYWEPGSA-N 447.557 4.631 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O 96221049 QSOHFEMCGPOYOU-ZEQRLZLVSA-N 445.563 4.741 0 40 IJAB biogenic O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1ccc(Br)cc1 102711247 YXEPNMZUECRAEI-PCCBWWKXSA-N 449.304 4.500 0 40 IJAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nccnc3Oc3ccccc3C)C2)cc1 106389884 KSWGZGQBSSGZMU-CTNGQTDRSA-N 446.551 4.680 0 40 IJAB CCOC(=O)CN(c1c(C)cc(C)cc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 113882887 LLZZYUMITMTSOB-UHFFFAOYSA-N 430.353 4.677 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)c(C)c1 218856720 AZKFOTAHVUHFKO-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220738799 FFPWDEJSIWIKAB-UWJYYQICSA-N 437.005 4.687 0 40 IJAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1OC 222578498 VEKZNRXCZWBWCO-RZAIGCCYSA-N 448.386 4.841 0 40 IJAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(O)cc3Br)N21 222658800 IJAOSHOSUFFFNJ-CNOZUTPLSA-N 434.359 4.538 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 223130965 XHXFLFANDSNDQA-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 223481643 OOXMEKMNIYJALC-SANMLTNESA-N 446.566 4.843 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223640921 VVYGVGZDOWLYRO-INIZCTEOSA-N 436.980 4.574 0 40 IJAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(C)cc2)cc1 223737506 VZSSTBIQJUXLTK-UHFFFAOYSA-N 446.613 4.530 0 40 IJAB Cc1ccccc1CN(C(=O)CCCOc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C 224131077 QMILMJSGQHBHAM-FQEVSTJZSA-N 445.003 4.997 0 40 IJAB CN(c1ccc(C(=O)NCc2ccccc2Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 224232923 LTBXHKGGUMUFNT-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224401974 BUSUMAMJYKQMNC-UHFFFAOYSA-N 449.359 4.767 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1ccc(OC)cc1 224600442 AFWGUKKNGKFUJJ-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1cccc(Cl)c1 224640907 HHEPDIJELSNRKH-HSZRJFAPSA-N 426.988 4.791 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C)c1 224911523 ANZBFURADZIIKY-UHFFFAOYSA-N 449.576 4.957 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(Cc4ccccc4Cl)C3)ccc21 225119944 GDTDHGNLLJYMSM-MRXNPFEDSA-N 429.973 4.587 0 40 IJAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)COc3ccccc3)cs2)cc1 225249767 PFJKYGAOAOBIOB-FYJGNVAPSA-N 439.562 4.848 0 40 IJAB O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cccc(OCc2ccccc2Cl)c1 225779456 SJTQVOZGZLEFDA-UHFFFAOYSA-N 448.950 4.971 0 40 IJAB Cc1cccnc1Nc1cncc([C@@H]2CCCN2C(=O)CCc2nc3ccccc3s2)n1 257212642 CEIBUWIMVIMWRT-IBGZPJMESA-N 444.564 4.830 0 40 IJAB CCc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 408547263 XXGKMYLDHQZUKR-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB CCOc1cc(CNc2cccc(C(=O)O)c2)ccc1OCC(=O)Nc1cccc(C)c1 408614124 YPMIAJSCYFRDLY-UHFFFAOYSA-N 434.492 4.722 0 40 IJAB O=C(NCc1ccco1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704427 NGUPGHRROWNUBY-QFIPXVFZSA-N 426.925 4.637 0 40 IJAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12 408732590 SDOXRMMLZNZKJJ-XTKIHQQCSA-N 449.506 4.825 0 40 IJAB CCOc1ccc(-c2c(C)s/c(=N\C(=O)c3ccccc3Br)n2C)cc1 409194861 DEWUAARBMAEOEY-XDOYNYLZSA-N 431.355 4.964 0 40 IJAB Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCC1 409365268 ZJAVHRSPXXXIJF-UHFFFAOYSA-N 445.441 4.706 0 40 IJAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CCCN(C(=O)/C=C/c3ccccc3)C2)n1 585292066 JKZPWZJQSPDNNV-VDZCTEQFSA-N 427.552 4.960 0 40 IJAB Cc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)c1 643571703 PWMMCBQRQMMXII-OAQYLSRUSA-N 434.580 4.528 0 40 IJAB COc1ccc([C@@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(C)C)cc1 1547198704 XMWGZGZHKRWCFG-KRWKQCLOSA-N 437.628 4.997 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2038189370 PZNPHSFXILSZTM-IDOPVWAUSA-N 432.645 4.765 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCCCC2 669416 JCDOERVBYIKXGZ-UHFFFAOYSA-N 425.506 4.943 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 674209 ZJUPUUDKNLYUOV-NVXWUHKLSA-N 436.459 4.544 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc(F)cc1 1365881 AFCUZTNYEWEPJI-KRWDZBQOSA-N 428.451 4.973 0 40 IJAB CCCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)cc1 1911996 KZOBYMOUCIQELH-UHFFFAOYSA-N 433.533 4.861 0 40 IJAB COc1ccc(Cn2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1 2207866 LTNMTISTHXWORT-UHFFFAOYSA-N 430.508 4.713 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)c(OC)c1 2285948 ZJXADUIYZQHNDH-RPBOFIJWSA-N 438.487 4.508 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1 2348282 MKNFFVPGCATFNS-UHFFFAOYSA-N 448.548 4.846 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)Cn4ncc(Cl)c(Cl)c4=O)cc3)sc2c1 3266266 VYEABJGVOWFQEN-UHFFFAOYSA-N 445.331 4.774 0 40 IJAB COc1ccc(C(=O)c2noc(-c3ccc(C)cc3)c2S(=O)(=O)c2ccccc2)cc1 3848856 NQXAYNJSAYOYSP-UHFFFAOYSA-N 433.485 4.722 0 40 IJAB biogenic O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147000 JCFLNCROUMRQBL-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)c3ccc(C)c(Cl)c3)C(C)C)n2)cc1OC 9095316 CXZOOWABZPHRDD-UHFFFAOYSA-N 429.904 4.766 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(F)c(F)cc1Cl 9139398 WCUPWLHPXSFLLO-UHFFFAOYSA-N 440.874 4.505 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 9428312 YXEPNMZUECRAEI-HBMCJLEFSA-N 449.304 4.500 0 40 IJAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccncc3)=NN12 9461641 GHXNBLMMZYJKJU-HXUWFJFHSA-N 441.373 4.590 0 40 IJAB CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1 9562221 HYKSPEVAGZBIAN-UHFFFAOYSA-N 438.789 4.706 0 40 IJAB CCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1C 9683543 QMNIMBGYEJMBSC-UHFFFAOYSA-N 435.574 4.651 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2[nH]1)c1ccccc1 9863749 GLJWCSRPSFVDKU-INIZCTEOSA-N 430.533 4.785 0 40 IJAB Cc1nc(-c2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4Cl)C3)cc2)cs1 9884720 MUXPWAYSUOQQAU-QGZVFWFLSA-N 425.941 4.759 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC4)n2C[C@H]2CCCO2)cc1 9953241 LWYCJOLLOBURAU-JOCHJYFZSA-N 449.576 4.596 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)cc1 11613144 DCXQEJYWJWJTSF-UHFFFAOYSA-N 448.588 4.983 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(N2CCCCS2(=O)=O)cc1Cl 11999208 YZXWFEZIHHVFGJ-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB Cc1ccc(C2=NO[C@H](CC3(C(=O)NCCc4ccc(Cl)cc4)CCOCC3)C2)cc1 12157595 CWVUCCJRBGKVEU-QFIPXVFZSA-N 440.971 4.687 0 40 IJAB COC(=O)c1ccc(CN(C)Cn2nc(Nc3cccc(C)c3C)sc2=S)cc1 12528315 UWIDARSSGFTAAM-UHFFFAOYSA-N 428.583 4.911 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 12636810 GHJNPOXAELYMHW-QFIPXVFZSA-N 434.565 4.684 0 40 IJAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)c3nc4nccc(C)n4n3)nc2c1 12778560 INKCRVNCTJCHKW-UHFFFAOYSA-N 428.521 4.506 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2Br)cs1 12857119 PENIKCHYRHKXSX-UHFFFAOYSA-N 435.368 4.632 0 40 IJAB Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1 13009971 ZSQXCYGIAPHIKA-UHFFFAOYSA-N 448.552 4.639 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn(Cc3ccco3)c1=N)O2 13769675 QHKYGRQFBTUILU-QFIPXVFZSA-N 435.487 4.784 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)c1 14399690 GYJLLEMOSNVFJQ-INIZCTEOSA-N 444.940 4.855 0 40 IJAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1C 15079540 CCZGHXMRKBNYPN-NSHDSACASA-N 441.500 4.881 0 40 IJAB Cc1nc([C@H](Cc2c[nH]c3ccccc23)NCc2ccc(Cl)c(Cl)c2)cc(=O)[nH]1 19285162 MOKFMNPYTLUEFO-FQEVSTJZSA-N 427.335 4.940 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1 19631271 APGOQVLFKKCXMR-UHFFFAOYSA-N 440.352 4.723 0 40 IJAB Cc1nc(CN(C)C[C@H]2CC=CCC2)nc2c1CCC(=O)N2CCc1c[nH]c2ccccc12 19698416 PYELUKDAANUFKJ-FQEVSTJZSA-N 443.595 4.576 0 40 IJAB COc1ccc(S[C@H](C)C(=O)NCCSCc2cccc(Cl)c2)cc1OC 20452097 KTVCIAKWHULYTM-CQSZACIVSA-N 426.003 4.887 0 40 IJAB NC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCN(Cc1ccccc1)C2 23153799 BQZPWUNFXZVWNY-UHFFFAOYSA-N 441.556 4.811 0 40 IJAB COc1ccc(-c2nsc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)n2)cc1OC 27793793 HPFDXQVJJFXSIE-ZDUSSCGKSA-N 447.944 4.899 0 40 IJAB O=S(=O)(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1c(Cl)cccc1Cl 31722876 XZYNXRIPLUQMLQ-UHFFFAOYSA-N 434.366 4.511 0 40 IJAB c1ccc(Cn2ccnc2CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1 40067281 MYVPNWLPRUKQJH-SFHVURJKSA-N 437.594 4.723 0 40 IJAB COc1ccc(Nc2ccccc2C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1 40108677 KRRBABGLAUBYDS-UHFFFAOYSA-N 429.520 4.605 0 40 IJAB COc1ccc(OC)c(NC(=O)COc2ccccc2-c2nc(-c3ccc(C)cc3)no2)c1 46012183 RIQANSNIGJOZTN-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCN(c3ccccc3)CC1)CCCC2 54105750 SABDIOHFHPBDQP-RUZDIDTESA-N 446.620 4.892 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 57316872 KJMQMZDEQMJKHN-UHFFFAOYSA-N 437.584 4.813 0 40 IJAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1Cl 58161248 RQMRJSFVRKQMEB-DEOSSOPVSA-N 435.955 4.851 0 40 IJAB CCS[C@H]1CCCC[C@@H]1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 79022005 MVCQEDMQWARRNW-JSGCOSHPSA-N 432.899 4.776 0 40 IJAB CCOC(=O)c1c(NC(=O)CN2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c2cc(C)ccc2n1C 101225477 SMKZYIYUHJGHAD-SSOJOUAXSA-N 425.573 4.503 0 40 IJAB CCc1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 113940248 HNUJHAGCENETFC-UHFFFAOYSA-N 446.931 4.876 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)COc1cc(C)c(Br)c(C)c1)CC(C)(C)O2 218844056 AQXLYILXNRCLPG-SFHVURJKSA-N 448.357 4.872 0 40 IJAB Cc1cc(O[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl 222848058 NIQZTOBCLRLRGF-OAHLLOKOSA-N 426.866 4.783 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 223123832 UFAKHXSLTKSIFT-RTBURBONSA-N 442.575 4.834 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)c2)cc1 223242399 WJQFWTANZJWZGE-IBGZPJMESA-N 448.588 4.800 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C 223434261 WFPJJLUGDKOYBQ-ZWKOTPCHSA-N 437.005 4.606 0 40 IJAB CN(Cc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224489147 AAOGDGKRQFSNAJ-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)cc1 224612283 PPOKXAJTCDMAFO-PKTZIBPZSA-N 430.508 4.894 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 224641898 IBOCVOZXYOBCID-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 225516299 LTJPEIVQIBEJJG-SANMLTNESA-N 444.575 4.575 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 225656894 IMCKVERDPFDLMR-WMZHIEFXSA-N 428.548 4.707 0 40 IJAB COc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)Cc2ccccc2)cc1O 257208142 BKXIJDRRPWJLLL-YJCFTPCASA-N 435.564 4.642 0 40 IJAB C/C(=C\c1ccccc1)CN1CCO[C@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 257256437 KLMJJGOUJJLISS-NIVBKCCZSA-N 435.543 4.658 0 40 IJAB Cc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccc5occc45)C3)CCOCC2)cc1 257260553 LDJBYLARCHMUHN-OAQYLSRUSA-N 433.548 4.507 0 40 IJAB COc1ccc(CN2CCO[C@@H](c3ccc(Nc4cccc(C)n4)cn3)C2)cc1OC(C)C 257284366 PCJVNWQHNXYKKH-RUZDIDTESA-N 448.567 4.898 0 40 IJAB Cc1ccc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4c(C)n(C)c5ccccc45)CC3)o2)cn1 257287551 PQKVDZQBHXXCNL-WGSAOQKQSA-N 443.551 4.944 0 40 IJAB COc1cc(C(=O)N2CCC(CCO)CC2)cc2c1O[C@](C)(Cc1ccc(Cl)cc1)C2 257329699 XLCJXOUFFZABMB-RUZDIDTESA-N 443.971 4.520 0 40 IJAB O=C(Cc1ccsc1)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 257343530 ZTJAPEHTHYPVRM-RUCARUNLSA-N 432.549 4.979 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)N1CCCC1 408588390 FXBAOILLONGONL-UHFFFAOYSA-N 437.521 4.907 0 40 IJAB CCCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1 408748325 BYAUNAPBUVPRLQ-UHFFFAOYSA-N 441.578 4.523 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1cccc(Cl)c1 409228358 XUKYANXEGZVRIN-UHFFFAOYSA-N 432.973 4.774 0 40 IJAB COc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 409381836 OCABGJOOWFZCTF-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COC(=O)c1cc(OC(=O)c2cccnc2Cl)c2c(c1)Oc1nc3ccccc3nc1O2 983993 ZUOQMGSRCKLJJC-UHFFFAOYSA-N 449.806 4.582 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 1357425 KGIXJWYKQGLULP-NRFANRHFSA-N 438.553 4.585 0 40 IJAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1Cc1ccccc1 2247807 SXTZCLRBDPYPBY-UHFFFAOYSA-N 441.922 4.798 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cc(C)ccc1C 2691136 PYJCEQCSASKSAQ-UHFFFAOYSA-N 433.529 4.508 0 40 IJAB O=C(COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)c1ccc(Cl)s1 3302445 CKZVDAJXGWVQKV-HOTGVXAUSA-N 431.941 4.523 0 40 IJAB Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c(C)c1 4682286 IJHLDDYUQXGIII-UHFFFAOYSA-N 428.598 4.577 0 40 IJAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccc(F)cc4)n3n2)n1 8673661 AVBXQCFUYJIDSG-UHFFFAOYSA-N 432.528 4.765 0 40 IJAB CCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9119126 KVDJDVBBUOLAOJ-UHFFFAOYSA-N 442.556 4.600 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1 9364853 AFBATWFPCJVLSA-JOCHJYFZSA-N 445.519 4.800 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)c2C)no1 9376724 BBLWBLKRGALMHC-RCHCNPRSSA-N 447.535 4.929 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nn(-c2ccccc2)c(=S)s1 9391012 PLIGMDVWCDJFCG-UHFFFAOYSA-N 433.580 4.760 0 40 IJAB Cc1sc2nc([C@H](C)Sc3nnc(C4CC4)n3Cc3ccccc3)[nH]c(=O)c2c1C 9466056 VGFCWRBZIIZLRR-AWEZNQCLSA-N 437.594 4.972 0 40 IJAB O=C(CCN1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(N2CCCC2=O)cc1 9580907 UGZCMWQNCQVSBT-UHFFFAOYSA-N 448.592 4.631 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCSc2nc3ccccc3s2)c1C 9583946 JZKMXLDWASJAFS-UHFFFAOYSA-N 430.551 4.742 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1nc2ccc(F)cc2s1 9663618 BSIRSQCQJTVZKW-UHFFFAOYSA-N 439.541 4.683 0 40 IJAB COCCCNC(=O)CSc1[nH]c(-c2cccc(OC)c2)nc1-c1ccc(Cl)cc1 9674169 MKCKNHUJZNLBSY-UHFFFAOYSA-N 445.972 4.651 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 9712655 KAEBWKAZGFHOPI-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)cc1Cl 11208754 UZFXPCTWOCPGEX-UHFFFAOYSA-N 445.972 4.835 0 40 IJAB COc1cccc2cc(/C=C/C(=O)OCC(=O)Nc3ccc(N4CCCC4)cc3C)oc12 11494951 KKJINUWFXPKLIK-PKNBQFBNSA-N 434.492 4.545 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 12139670 XYIDVBIVYKDXJX-LJQANCHMSA-N 443.576 4.559 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 12196760 CZGKORXWHBAQKP-ZJSXRUAMSA-N 432.451 4.863 0 40 IJAB Cc1cc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Cl)c1 12878250 BVNFDCDSILDSBB-UHFFFAOYSA-N 434.989 4.703 0 40 IJAB O=C1C[C@@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CN1Cc1ccccc1Cl 12891426 LQYLNXBVOGEKBR-APWZRJJASA-N 439.968 4.662 0 40 IJAB CC(=O)Nc1cccc(C(=O)NCc2ccccc2-c2ccc(CN3CCCC3)cc2)c1 12912118 CVZWGRIWWKIIML-UHFFFAOYSA-N 427.548 4.838 0 40 IJAB O=C(OCc1ccc(C(F)(F)F)cc1)c1ccccc1-n1ncc(Cl)c(Cl)c1=O 12923119 AKVLGKSPENUQQK-UHFFFAOYSA-N 443.208 4.915 0 40 IJAB CCCCNc1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)s1 13116097 PSFZQBVJQSIXOB-UHFFFAOYSA-N 434.587 4.913 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1 13117032 NQSJLQMPZUCBKN-GOSISDBHSA-N 429.549 4.607 0 40 IJAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc(-c4cccnc4)o3)n2)cc1 14125616 CYUPMRPLTYNCIM-CYBMUJFWSA-N 437.550 4.937 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)c(Cl)c1Cl 14186313 OOKMERKNXSIWQI-UHFFFAOYSA-N 440.801 4.867 0 40 IJAB Cc1ccc(C2=NN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)[C@@H](c3ccco3)C2)cc1 14199211 KRPONMDDAHIVQW-JOCHJYFZSA-N 442.471 4.760 0 40 IJAB C[C@H](NC(=O)C(=Cc1ccc2c(c1)OCO2)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 16044612 RKJUXNZPYIWGLJ-KDURUIRLSA-N 442.515 4.554 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4OC)cc3n2)cc1 17096549 GHUFLZYBQFBKBZ-UHFFFAOYSA-N 429.524 4.836 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(CN2CCCCC2)cc1 18040304 XHZFRMOYDMNDHP-UHFFFAOYSA-N 434.367 4.690 0 40 IJAB O=C(CCn1c(S)nnc1-c1cccs1)Nc1cccc(C2SCCS2)c1 18216761 OTDDNRNDDLOCNL-UHFFFAOYSA-N 434.637 4.803 0 40 IJAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc(-c3ccccc3)[nH]n2)cs1 18748711 OFGDBEPNTXXWKR-UHFFFAOYSA-N 448.504 4.583 0 40 IJAB CCN1CCN(C(=O)c2ccccc2)C[C@@H](Cc2ccccc2-c2ccccc2OC)C1=O 19527688 MJSIVUFFCXWDDL-HSZRJFAPSA-N 442.559 4.525 0 40 IJAB CCOc1ncccc1C(=O)N1CCC[C@@H](c2nc(Nc3ccccc3)n3ccsc23)C1 19531401 ZDYFQGKMVVNBSC-QGZVFWFLSA-N 447.564 4.953 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)c(C)cc1I 19642090 XXRYHGQEUSKCQO-UHFFFAOYSA-N 444.725 4.688 0 40 IJAB NC(=O)c1ccc(-c2ccc(C3CCN(C(=O)CCCc4ccc(F)cc4)CC3)nc2)cc1 19688110 MNNUENMWMXDKLB-UHFFFAOYSA-N 445.538 4.716 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccncc2)cc1 19823261 ACOHQSPQWVDHLS-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NC(C)(C)C)cc2c1 20448222 YIMOSAQTGUMEEU-UHFFFAOYSA-N 446.594 4.572 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCCCC3)nn1-c1ccccc1Cl)C2 20737525 NGJMPWZCQKBBPP-UHFFFAOYSA-N 437.927 4.740 0 40 IJAB Oc1nc(CN2CCCCCCC2)nc2c(Br)cc(Br)cc12 21763228 VOTKGNKTPPHPJO-UHFFFAOYSA-N 429.156 4.627 0 40 IJAB COc1cccc(NC(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)c1OC 22507664 IMUGLAOXZXDQAY-UHFFFAOYSA-N 431.492 4.827 0 40 IJAB O=C(Nc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1)c1ccc2c(c1)OCO2 22528953 IQUDZUKEDVJHQR-UHFFFAOYSA-N 449.850 4.950 0 40 IJAB C[C@H](NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl 22917463 HGSQYOQVHVOMNE-HNNXBMFYSA-N 440.802 4.642 0 40 IJAB CCc1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 26119625 PPJXIODYOCTQKU-UHFFFAOYSA-N 432.611 4.788 0 40 IJAB COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccccc1OCc1ccccc1 28464379 FHBUADSWVIWVKY-RUZDIDTESA-N 442.515 4.979 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccccc1 30754296 HPBOKSPCKBQNLR-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB O=C1Nc2cccc(Cl)c2[C@]12CC(O)=Nc1c2cnn1-c1ccc(C(F)(F)F)cc1 32089560 ZRMSAMFWKNQTIK-LJQANCHMSA-N 432.789 4.774 0 40 IJAB COc1ccc(-c2nc(-c3cccc(NC(=O)CCc4ccccc4)c3)no2)cc1OC 32610550 XIPQIEARGRMFOB-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 32816599 WUKLLOSYGGVHEK-LJQANCHMSA-N 428.532 4.672 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1 33068072 NXNOSCFWCUCZDY-UHFFFAOYSA-N 443.503 4.541 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccccc3Cl)nnc2c1-c1ccc(Cl)cc1 39963905 HDHHITCTZFTAQU-UHFFFAOYSA-N 442.306 4.805 0 40 IJAB CC(C)C(=O)Nc1nc(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)cs1 40140554 ROZDXNMVZADGSI-UHFFFAOYSA-N 425.539 4.524 0 40 IJAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cc(C)cc(C)c2)cc1 48990994 ZBRCTQCFHPITPY-UHFFFAOYSA-N 444.578 4.841 0 40 IJAB C[C@H](c1ccccc1)N(C)CC(=O)NCCSCc1ccc(Br)s1 49581177 RLAKHCQQHUINGM-CQSZACIVSA-N 427.433 4.553 0 40 IJAB CCOC(=O)c1c2n(c3cc(Br)c(OC)cc13)CCN(Cc1ccccc1)C2 55180274 XFOPEBUINNITTK-UHFFFAOYSA-N 443.341 4.605 0 40 IJAB Cc1ccc(OCc2nc(CC(=O)Nc3ccc(-c4nc(C5CC5)n[nH]4)cc3)cs2)cc1 58310201 ZZWCFCKRBUPMJD-UHFFFAOYSA-N 445.548 4.874 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)C(c3ccc(C)cc3)=NC23CCCCC3)cc1Cl 71768991 YRCVIKBMHZATSF-UHFFFAOYSA-N 439.943 4.587 0 40 IJAB O=C(c1cccnc1Nc1cccc(F)c1)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1 95459331 AZSXGDVTLRGZIP-QGZVFWFLSA-N 446.404 4.672 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 103718316 XXTYJLYHIDAXBR-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1C 220376331 SOKNCOSOOJBMGD-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682594 BDYXOQSHVFAANB-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222662611 MWBOHTLYHCXXPB-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccn1 223128525 CVONJHRVVVVQRY-XMMPIXPASA-N 449.982 4.791 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 223272860 JAWDQKHKUYKMMF-LJQANCHMSA-N 430.589 4.783 0 40 IJAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 225022347 XSSOLRTVVMXDHF-RPWUZVMVSA-N 431.609 4.853 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 225095032 OHEIVIQOUDRKNJ-LEWJYISDSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225127339 CDTUHKULSABZCX-RUZDIDTESA-N 436.596 4.939 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1)S(C)(=O)=O 225499358 CRHPCMIUYXNVDV-FQEVSTJZSA-N 448.588 4.861 0 40 IJAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Cl)cc(N2CCCCC2)n1 225972621 OVXZOYMTIRMHOP-UHFFFAOYSA-N 430.021 4.919 0 40 IJAB O=C(CN1CCC(c2cccc(Nc3ccc(Cl)cn3)n2)CC1)Nc1ccccc1F 257251069 JPHBXHTXQHLWHO-UHFFFAOYSA-N 439.922 4.831 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccc(C)s2)CC1 257284538 PDBLLUQXPPYRNG-UHFFFAOYSA-N 447.604 4.720 0 40 IJAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)c3ccncc3)[C@H]1CCCCC(=O)N2 257300684 RVHSEBXLTPCWRA-IPJJNNNSSA-N 431.458 4.505 0 40 IJAB CCN(c1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 260561409 DEVKEZBRYQVAJH-HXUWFJFHSA-N 436.577 4.653 0 40 IJAB CCCCCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408617505 DAKDHDILNWKXPL-UHFFFAOYSA-N 428.476 4.735 0 40 IJAB CCCCCC1=NN(C(=O)COc2ccc(Cl)cc2Cl)[C@](O)(C(F)(F)F)C1 408951809 JDIXBRSJWPHHTO-MRXNPFEDSA-N 427.250 4.792 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 409003182 FESJACZELLTHDH-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CC1(C)OC(=O)C([C@H](c2cccc(Br)c2)c2c[nH]c3ccccc23)C(=O)O1 409109801 LRRUVLWXDZRPGO-QGZVFWFLSA-N 428.282 4.515 0 40 IJAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 409338775 ASKLLBDMXIJPPH-UHFFFAOYSA-N 428.533 4.672 0 40 IJAB Cc1ccc(SCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 409411032 SPGFJBFMYYQCSJ-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB O=C(/C=C/c1cnc[nH]1)N1CCC[C@H](c2cc3ccccc3c(Nc3nccs3)n2)C1 585291271 MPNJVRMARCOAGV-OZSKJFCKSA-N 430.537 4.577 0 40 IJAB CC[C@H](C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1C(C)C)c1ccccc1 643566259 FUGRLKBSSHTSSG-LADGPHEKSA-N 436.596 4.978 0 40 IJAB COc1cc(C(=O)N2CCCCCCOc3ccccc3Oc3ncccc3C2)ccn1 643578051 ABSIZOLJCHHHLJ-UHFFFAOYSA-N 433.508 4.873 0 40 IJAB C[C@H](c1cccc(O)c1)N(C)C(=O)c1ccc(C(=O)N(C)[C@H](C)c2cccc(O)c2)cc1 674375814 CAXXYUWTRCGJHA-QZTJIDSGSA-N 432.520 4.764 0 40 IJAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1 674897 JOQMYFRHTQQNFT-WOJBJXKFSA-N 444.457 4.525 0 40 IJAB CCOC(=O)[C@@H](CC)Sc1nnc(COc2ccc(C)cc2)n1Cc1ccccc1 899556 JWVDHNCCHCULBT-HXUWFJFHSA-N 425.554 4.648 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NC3CCCC3)n2)cc1 920452 GQXCICPZGIGRAI-UHFFFAOYSA-N 425.476 4.712 0 40 IJAB COc1ccc(-c2nc(C(=O)NC[C@@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1 2133270 MOAYFPFUEVNANI-XMMPIXPASA-N 437.499 4.855 0 40 IJAB biogenic Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12 2149540 GBJBRPSWZUNPLP-UHFFFAOYSA-N 431.282 4.769 0 40 IJAB biogenic C[C@@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc21 2434341 QKZSCYVFHMBUHP-HNNXBMFYSA-N 446.507 4.748 0 40 IJAB COc1cccc(NC(=O)[C@@H](OC(=O)/C=C/c2cnc3ccccc3n2)c2ccccc2)c1 2640073 UKBAVNKJJHJJTA-MIFWMJNYSA-N 439.471 4.575 0 40 IJAB Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(-c3ccnn3C(F)F)s2)n1 2731018 VXCPOGWDFJBPES-UHFFFAOYSA-N 425.827 4.578 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c(Br)c1 3261732 CKQKSIIXXWHOCJ-UHFFFAOYSA-N 447.354 4.872 0 40 IJAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(Br)cc1 3274815 HEXRRXFPIUFUSI-UHFFFAOYSA-N 428.355 4.716 0 40 IJAB Cc1sc2nc(SCC(=O)N(C(C)C)C(C)C)n(Cc3ccccc3)c(=O)c2c1C 3466491 YEVHVRSLVZKVON-UHFFFAOYSA-N 443.638 4.861 0 40 IJAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 5047477 XHSQMQUNBJQWIF-SFHVURJKSA-N 429.513 4.579 0 40 IJAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc1 8591971 FYLZIPILFJRCFY-QFIPXVFZSA-N 431.492 4.517 0 40 IJAB Cn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 8596507 MUAUBRJROZAXPE-UHFFFAOYSA-N 448.947 4.544 0 40 IJAB COc1ccccc1[C@H]1c2c(ncn(CCCN(C)C)c2=N)Oc2ccc3ccccc3c21 9043072 KHVKOBAMWJJULB-XMMPIXPASA-N 440.547 4.762 0 40 IJAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccccc1Cl 9190421 JVKYNWHOCYYVLP-UHFFFAOYSA-N 442.331 4.854 0 40 IJAB NC(=O)N[C@@H](CC(=O)Nc1cccc2cccnc12)c1cccc(Oc2ccccc2)c1 9254406 ORWWXYHQLGLRLF-QFIPXVFZSA-N 426.476 4.765 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c1 9417426 KPTHZWBIXLYMGA-AQDCRGGLSA-N 443.927 4.895 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2C2CCCCC2)cc1 9631720 NFZQQZASGWGTGG-UHFFFAOYSA-N 436.581 4.867 0 40 IJAB O=C(NCCn1nc(-c2ccc(Cl)cc2)ccc1=O)C(c1ccccc1)c1ccccc1 9660952 GJRGHXLYPXIQEP-UHFFFAOYSA-N 443.934 4.512 0 40 IJAB COc1ccc(-n2c(SCc3ccccn3)nc3c([nH]c4ccccc43)c2=O)cc1OC 10245053 VVQQJLNNTZQTKP-UHFFFAOYSA-N 444.516 4.572 0 40 IJAB O=C(CCS(=O)(=O)c1ccccc1)Nc1sccc1-c1nc2ccccc2s1 10695195 MVXZVUWJSMRXDC-UHFFFAOYSA-N 428.560 4.827 0 40 IJAB CCOc1cc(C(=O)N2CCN=C2SCc2ccccc2)cc(OCC)c1OCC 11757660 NXXQBZRHKVYOBX-UHFFFAOYSA-N 428.554 4.628 0 40 IJAB CCC[C@H](C)NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 12759919 OJSRRWFPZKEZNG-NXQMDHLFSA-N 438.568 4.801 0 40 IJAB CCC(=O)N(c1nnc(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)s1)C1CC1 13109798 MFAKAIGYFVFZJF-CQSZACIVSA-N 440.594 4.566 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)OCc3csc(C)n3)[C@@H]2c2ccccc2)cc1 13126242 NOAYQMHMCKNOCT-GMAHTHKFSA-N 436.533 4.688 0 40 IJAB COC(=O)c1ccccc1N/C=C1/C(=O)N(c2ccc(C)c(C)c2)C(=O)c2ccccc21 13161832 SUXONHSYXUQICC-PXLXIMEGSA-N 426.472 4.730 0 40 IJAB O=C(CSc1nccc(-c2ccc(Br)cc2)n1)N1CCCc2ccccc21 13561656 MLYUDTNXULMZSK-UHFFFAOYSA-N 440.366 4.978 0 40 IJAB CCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(CCC(C)C)c1ccccc12 13635466 SKSKXILMRBIRNF-MHZLTWQESA-N 444.579 4.782 0 40 IJAB O=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 14807071 WHJLEUKOAMTZEK-UHFFFAOYSA-N 449.894 4.788 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12 16042855 LDRAXLUYUCTCSF-MRXNPFEDSA-N 437.492 4.511 0 40 IJAB biogenic COC(=O)C1=CN(C2CCCCC2)C(=O)c2ccccc2C(c2ccccc2)=C1C(=O)OC 17060807 NHAHAIIWMNCEJA-UHFFFAOYSA-N 445.515 4.507 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccc(Br)o1 17169947 RAJIFTPLNKXXAN-UHFFFAOYSA-N 431.311 4.949 0 40 IJAB CNc1cc(C2CCN(C(=O)c3ccc4nc(C)sc4c3)CC2)nc(-c2ccncc2)n1 19286564 WXTXDNQYYZWTQJ-UHFFFAOYSA-N 444.564 4.518 0 40 IJAB Cc1noc(C)c1CC(=O)N1CCC[C@H](c2ccc(Cc3c(F)cccc3F)cn2)C1 19690242 BVFTTZOLBWHYNL-SFHVURJKSA-N 425.479 4.504 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CN(CCOCc2ccccc2)CCO1 19697864 HMIDTCZGQYBLNH-NRFANRHFSA-N 438.593 4.630 0 40 IJAB Cc1[nH]nc2c1[C@@H](c1ccc(Br)cc1)N(c1ccc(Br)cc1)C2=O 20855042 YQLAGOXULAEFPU-QGZVFWFLSA-N 447.130 4.993 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22430202 SGYGFOQNCVYNHR-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB COc1ccc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1OC 22504939 IROQNXIAQZHIOR-UHFFFAOYSA-N 431.492 4.941 0 40 IJAB Cc1ccc(-c2nn(C[C@H](O)COc3ccc4ccccc4c3)c(=O)c3ccccc23)cc1 22759481 VSEQHXWGQGOGGM-QHCPKHFHSA-N 436.511 4.965 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1)NC1CC1 24716490 RYMUMGSIKAXPTE-UHFFFAOYSA-N 442.544 4.853 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1 26781597 BEIRFTQHUKTGEX-YXPXJKJVSA-N 447.063 4.754 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)Nc1nc2ccc(Cl)cc2s1 27756978 NMYDKEYLHUGLJU-UHFFFAOYSA-N 433.736 4.522 0 40 IJAB COc1ccc(Cl)cc1N(Cc1nc2n(n1)CCCCC2)C(=O)Nc1ccccc1 28527882 PKMAEAJCEFBOCV-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1ccc2c(=O)n(-c3ccccc3)cnc2c1 32106142 ZSBCUVMVDRCUKT-UHFFFAOYSA-N 438.256 4.540 0 40 IJAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1 32125116 DCXNCZVYSDJCJZ-ONNFQVAWSA-N 446.378 4.950 0 40 IJAB O=C(CN(Cc1nccn1C(F)F)C1CC1)N(Cc1ccc(F)cc1)C1CCCCC1 32927371 FYDSIQPHXGIOQK-UHFFFAOYSA-N 434.506 4.743 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(C(C)=O)cc4)o3)c(C)c2)CC1 32978527 LQAJFAPGKFXKPH-UHFFFAOYSA-N 431.536 4.852 0 40 IJAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccccc1C(=O)Nc1ccccc1 33000068 BAVJMFQZVYQDTG-UHFFFAOYSA-N 426.476 4.950 0 40 IJAB COc1ccc2c(c1)c(C(=O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)c(C)n2C 35895474 WJFBFUJMYJDRAA-UHFFFAOYSA-N 445.485 4.519 0 40 IJAB Cc1cc2nc(CSc3ccccc3NC(=O)c3ccc(F)c(Cl)c3)cc(=O)n2o1 41085573 OJKFHZFJGIEPKY-UHFFFAOYSA-N 443.887 4.933 0 40 IJAB Cc1ccc2c(Nc3ccc(Oc4ccccc4)cc3)c(C(=O)N3CCOCC3)cnc2n1 49004830 HVXBFQKVWNSIOI-UHFFFAOYSA-N 440.503 4.947 0 40 IJAB CSc1ccc([C@@H]2CC(=O)N(c3cc(F)c(F)c(F)c3)c3c2sc(=O)n3C)cc1 49546877 XSQACSRZVSNVRK-ZDUSSCGKSA-N 436.480 4.786 0 40 IJAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2cc(OC)ccc2OC)cc1 67297569 XOBKGBHNKALGHC-RFBIWTDZSA-N 430.460 4.943 0 40 IJAB C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1)C(=O)N(C)Cc1ccccc1 69529898 WGHKATBAGNUMBI-CJFMBICVSA-N 441.531 4.584 0 40 IJAB CCc1ncc(CN2CCC[C@H](c3cncc(-c4cccc(C(F)(F)F)c4)n3)C2)cn1 72359806 MYBUNULCRWMEPA-SFHVURJKSA-N 427.474 4.894 0 40 IJAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1cccnc1)CC(=O)O3 79193365 NQPLFOMDCWKAHF-CMMDKQLCSA-N 449.503 4.710 0 40 IJAB COC(=O)C[C@H](c1oc(CSc2cccc(OC)c2)cc(=O)c1O)C1CCCCC1 95475236 AOLBDXOMQRNVQT-IBGZPJMESA-N 432.538 4.873 0 40 IJAB COCc1nc(N2C[C@@H](SC)[C@H](N3CCCC3)C2)c2c(-c3ccccc3)csc2n1 95946031 CXZJHOUBQYFCAS-RTBURBONSA-N 440.638 4.521 0 40 IJAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1Cl 102167666 XEVGEJGVLUZISA-NYYJTOMGSA-N 426.738 4.556 0 40 IJAB O=C(N[C@@H](C(=O)O)C12CC(C(F)(F)F)(C1)C2)OCC1c2ccccc2-c2ccccc21 205458469 SGSMDMJQEGMXNE-XTWGIRIWSA-N 431.410 4.711 0 40 IJAB Cc1cc2ncc(CCCNC(=O)CCc3cccc(Oc4ccc(F)cc4)c3)cn2n1 207995323 DDZMKLJFVNPYFU-UHFFFAOYSA-N 432.499 4.651 0 40 IJAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCCCc3ccc(C(C)C)cc3)c2)CC1 220004101 GOXQCCIUPVOZOK-UHFFFAOYSA-N 442.625 4.593 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220532973 NDLLZFHYOCWBKA-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 222379861 DEWGAZSYPVBVGY-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 222605673 RFKUPHHSTLLMFJ-CVDCTZTESA-N 445.003 4.792 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 222804498 LDINEHGYNYFCIQ-HSZRJFAPSA-N 442.625 4.818 0 40 IJAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223493043 UVGZVLPFVFEZNK-AREMUKBSSA-N 428.576 4.805 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223748326 RKPLBWHAOQRQJZ-GOSISDBHSA-N 428.573 4.535 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224344067 SNUKJIUAXMUENO-FQEVSTJZSA-N 436.980 4.656 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(Cl)ccc2Cl)cc1Br 224880495 HXDHIIQPOSUZOS-UHFFFAOYSA-N 425.131 4.590 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 225129365 HIBNNCJLPCLOPZ-QHCPKHFHSA-N 442.987 4.975 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 225169194 MFPGQCFSCUEEHU-IBGZPJMESA-N 430.589 4.701 0 40 IJAB O=C1CCCN1c1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1 225369675 BMKDMCDYECPJNT-UHFFFAOYSA-N 437.993 4.826 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)C 225613626 XBHQZGJKKQFFEB-INIZCTEOSA-N 437.367 4.623 0 40 IJAB O=C(CN1CCC(c2cccc(Nc3ccccn3)n2)CC1)Nc1ccc2ncccc2c1 257239485 HPLPVUGNKRAHAB-UHFFFAOYSA-N 438.535 4.587 0 40 IJAB CC(C)N(CCO)C(=O)CCc1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 257282480 OTXIZTXSXBDZDB-DEOSSOPVSA-N 433.951 4.577 0 40 IJAB COc1ccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OCc1ccccn1 257286505 PLVYIYNHIYYCRG-MUEPYXEXSA-N 438.568 4.830 0 40 IJAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 409251032 NXRWQJULHVSMHA-UHFFFAOYSA-N 439.364 4.791 0 40 IJAB O=C(NCCSCc1ccccc1Cl)c1ccccc1I 409411604 XVXALXHHTRERIU-UHFFFAOYSA-N 431.726 4.608 0 40 IJAB O=C1CN(Cc2ccccc2)CCCCc2ccccc2OC[C@H](Cc2ccccc2)N1 643584292 ZASOOLGJWLIXMJ-SANMLTNESA-N 428.576 4.631 0 40 IJAB O=C1C[C@@H]2CCN(C(=O)c3ccccc3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646935 XDKCGUVJIVKOOQ-GMAHTHKFSA-N 441.531 4.638 0 40 IJAB Cn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 1033731 SBGHDTWMHZVXQB-UHFFFAOYSA-N 449.395 4.611 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)NCc1ccccc1 2638806 IQVSLFPHMBLTNA-UHFFFAOYSA-N 449.963 4.507 0 40 IJAB CCN(C(=O)CSc1nnc(-c2cccc(Cl)c2)n1N)c1cccc2ccccc12 3364597 PBTKXMYIQXSZDC-UHFFFAOYSA-N 437.956 4.611 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NC[C@H]4CCCO4)c(C)c3cc2c1-c1ccccc1 8791591 PBWNCVITPIMNKS-LJQANCHMSA-N 445.515 4.969 0 40 IJAB biogenic CC(=O)Nc1nc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)cs1 9349529 XFRXJHKAPREEEM-UHFFFAOYSA-N 439.541 4.840 0 40 IJAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1Cl 9355974 SJRJRHHDKDDDNU-QFIPXVFZSA-N 442.924 4.968 0 40 IJAB CCCCc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2CCCOC)cc1 9452949 SMXKZSGNSBAOSB-UHFFFAOYSA-N 446.551 4.589 0 40 IJAB C[C@@H](NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12)C12CC3CC(CC(C3)C1)C2 9492813 CXKYYUWVAREOIT-JIEKGTPASA-N 439.412 4.849 0 40 IJAB O=C(COc1ncnc2sc(-c3ccccc3)cc12)Nc1ccc2c(c1)OCCCO2 9548653 RSXSQNQZDKMHBR-UHFFFAOYSA-N 433.489 4.537 0 40 IJAB COC(=O)c1ccc(OC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 9562123 CSQAKSQRGNDQTF-OAQYLSRUSA-N 437.879 4.593 0 40 IJAB Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2nc(-c3ccccc3)cn12 9693194 KXTIGNLLJYGFPV-UHFFFAOYSA-N 436.968 4.987 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2-n2cccc2)c1 9738611 SDWNQEDNTWHWCV-UHFFFAOYSA-N 447.564 4.600 0 40 IJAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1nc(-c2ccccc2)cs1 9789330 IAFGHBGWMHSOCL-LBPRGKRZSA-N 443.579 4.986 0 40 IJAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cc2ccccc2o1 9789378 UVSVUXKFRXHLSW-QGZVFWFLSA-N 446.528 4.675 0 40 IJAB CN(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)[C@H]1CCCc2ccccc21 9790992 WOAWRVCJKXVZAP-QFIPXVFZSA-N 432.593 4.832 0 40 IJAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccccc3C(F)(F)F)co2)n1 9829256 DAWPOZMUZBOXPV-UHFFFAOYSA-N 436.411 4.577 0 40 IJAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H]1CCCN1C(=O)Cc1ccccc1F 12085342 VDIIVDMTGNKJTL-QGZVFWFLSA-N 446.444 4.702 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 12507073 XPLTXPKHPIJCEV-LJQANCHMSA-N 442.494 4.860 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)Nc4cccc(C(=O)NC5CC5)c4)cc3)o2)cc1 12568807 CKXFYXYRVQPIMU-UHFFFAOYSA-N 438.487 4.857 0 40 IJAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(C)cc1Br)O[C@H](C)C2 12739799 PSVMIFDKJVJPAK-KGLIPLIRSA-N 433.346 4.919 0 40 IJAB Cc1sc2ncnc(SCC(=O)Nc3nc4c(s3)CC(C)(C)CC4=O)c2c1C 12833707 MHYMKFZLENGPQO-UHFFFAOYSA-N 432.596 4.651 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c1 13583763 QDVPFGNYKUMFKY-UHFFFAOYSA-N 448.544 4.591 0 40 IJAB CC1=Nc2ccccc2N=C(NC(=O)CSc2nccc(C)n2)[C@H]1c1ccc(F)cc1 14607990 ZJVKPQOEHADUHR-OAQYLSRUSA-N 433.512 4.752 0 40 IJAB COc1ccc(Br)cc1-c1nc(Cn2nnc(-c3ccc(C)cc3)n2)cs1 16686173 VEMHKGZXTYLPOS-UHFFFAOYSA-N 442.342 4.591 0 40 IJAB CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccc(F)c(Cl)c1 16843861 XFYBQWABOKOJID-UHFFFAOYSA-N 433.867 4.744 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1F 17098625 XKMWPSLRDBAJBV-UHFFFAOYSA-N 433.648 4.880 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N[C@@H](C)c1ccc(F)cc1 17916657 MYJJETJXVCWLAC-LBPRGKRZSA-N 433.405 4.707 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccc2)C1 19529037 FWRDVXUGHVGPAT-MHZLTWQESA-N 430.523 4.704 0 40 IJAB O=C(C1CCCCC1)N1CCC[C@@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 19742845 NMKJLTRJIIQLLV-LJQANCHMSA-N 435.547 4.995 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)n2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)cc1 20095482 MHRSGOPMUKYFBN-SFHVURJKSA-N 443.547 4.808 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1Br 20763653 TVHXEZCHMXUXBE-UHFFFAOYSA-N 437.750 4.927 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc2cc(-c3ccccc3)sc2c1=O 23127051 KVAXRAYCYZTZJT-UHFFFAOYSA-N 443.500 4.671 0 40 IJAB COc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 23161745 WVJCCFOCYYNOMZ-UHFFFAOYSA-N 438.549 4.653 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C)[C@H](C)C2CC2)cc1OC 24771545 KRAQFNIHJFDFMJ-FDPSAONLSA-N 431.536 4.827 0 40 IJAB Cc1cc(C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 26781372 OXUOQOOIJIPJBD-MHZLTWQESA-N 444.619 4.759 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)N1CCc2ccccc2C1 27546850 PDZUFXUUXRZEAF-HHHXNRCGSA-N 435.527 4.606 0 40 IJAB COc1cccc(C(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)c1 32107057 DCHFRYKNFAEGEK-UHFFFAOYSA-N 440.849 4.858 0 40 IJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1 32127341 QEMIILYVULQIPJ-HXUWFJFHSA-N 437.584 4.522 0 40 IJAB COc1ccccc1O[C@H](C)C(=O)Nc1ccccc1-c1nc(-c2ccc(F)cc2)no1 32623000 KTDDOFJRHMNGBH-OAHLLOKOSA-N 433.439 4.957 0 40 IJAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c12 32870552 BGLOTOVGUQXRRC-UHFFFAOYSA-N 437.503 4.715 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(C)cc(C)c1)C(c1ccc(C)cc1)=N2 35372613 XAKKENCMOTYDGE-UHFFFAOYSA-N 448.636 4.997 0 40 IJAB O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1ccc(OCc2ccccc2)cc1 44903962 AZJFQSJOQVITBL-UHFFFAOYSA-N 445.906 4.781 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3)cc2)cc1 59133026 QQXWEKSSEGCNMK-UHFFFAOYSA-N 426.563 4.668 0 40 IJAB CCS[C@H](C)c1noc(CN(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)n1 84811758 NLHOKQWPHVUSGO-QGZVFWFLSA-N 440.569 4.533 0 40 IJAB CC(C)Oc1ccc(CNc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 95471174 SCRSVUTXKQPRHP-UHFFFAOYSA-N 439.943 4.760 0 40 IJAB COC(=O)C[C@@H](c1oc(CSc2cccc(OC)c2)cc(=O)c1O)C1CCCCC1 95475237 AOLBDXOMQRNVQT-LJQANCHMSA-N 432.538 4.873 0 40 IJAB CCN1c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C(=O)N2CCCC[C@H]21 97138014 SMXCUAFHUFFOBI-FQEVSTJZSA-N 442.357 4.802 0 40 IJAB COc1cccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1OC 106724506 YORITFCNAQDUQM-YBEGLDIGSA-N 434.311 4.703 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 219633730 LUOSSBDLZXMEBR-OAQYLSRUSA-N 437.005 4.771 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)c1C 222628376 NGDUNTHCERVDDA-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 223125678 FTXTYOGKLUMJSM-MOPGFXCFSA-N 430.589 4.781 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223921822 UOHRJPXSEGCXEH-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1C 224102518 POHHQRXAIUEIQC-UHFFFAOYSA-N 434.511 4.684 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)cc1C 224201452 QNIXGGVGTDQBEO-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1NC(=O)C(C)C 224266882 ZBWYBZIMVBLXHH-UHFFFAOYSA-N 432.489 4.823 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224349376 OVKSGNLTJIDJLG-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 224814673 KYDIEACTZCXUQF-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 225032247 QLZMKWHFNSBKAI-XZOQPEGZSA-N 446.576 4.574 0 40 IJAB CCC1(CC)C[C@H](NS(=O)(=O)Cc2ccc(Br)cc2)c2ccccc2O1 225348398 JWEVSZKCTWUJAG-SFHVURJKSA-N 438.387 4.951 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225422980 FUEIWZCZEISBOO-MOPGFXCFSA-N 447.044 4.948 0 40 IJAB O=C(Oc1c(Br)cc(Br)cc1/C=C/[N+](=O)[O-])c1ccccc1 408528029 APWITNORYGXVOR-VOTSOKGWSA-N 427.048 4.678 0 40 IJAB Cc1cccc(N2CCN(C(=O)CSCc3ccccc3Br)CC2)c1C 408568940 VIGPVGIBLHHCCN-UHFFFAOYSA-N 433.415 4.648 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 408682567 ZEVOBIMXFCPYBO-OAQYLSRUSA-N 444.940 4.937 0 40 IJAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 408927519 WKGIXXOEKORKDN-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21 409145837 SDELYNMFXWEYPZ-JCMHNJIXSA-N 448.544 4.874 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c2ccccc12 409175423 RIRRHZPYOKWWHV-FYJGNVAPSA-N 432.501 4.832 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C 409217926 FTLMOQBTKOHRIK-UHFFFAOYSA-N 430.961 4.994 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccccc1Cl 409233091 KABLCDVERWLEFS-LICLKQGHSA-N 435.307 4.884 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1 409344898 JWNFGTINOAMKGQ-VCHYOVAHSA-N 430.913 4.722 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585292079 JQSVISHHNWNVJD-RQWLHQTBSA-N 444.583 4.607 0 40 IJAB Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c12 790201 VNCLMFOXWMKBQI-HSZRJFAPSA-N 432.564 4.955 0 40 IJAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3n2)cc1 970494 UERKXTYLXRJYQT-UHFFFAOYSA-N 445.832 4.702 0 40 IJAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@H](C)C(=O)Nc1ccccc1 976338 FGGJMBLWUXVTQK-OAHLLOKOSA-N 429.977 4.991 0 40 IJAB COc1cc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)cc(OC)c1 1377432 ATLTYUMIVZFGJM-UHFFFAOYSA-N 429.567 4.934 0 40 IJAB COc1cc2cc(CN(C(=O)c3ccc(Cl)cc3)C3CCCC3)c(=O)[nH]c2cc1OC 1377526 YZHDAEMRBHVPMT-UHFFFAOYSA-N 440.927 4.784 0 40 IJAB CC(C)COC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2249005 DXUHHEXZSYXDPW-UHFFFAOYSA-N 428.414 4.988 0 40 IJAB Cc1cc(Cl)ccc1Oc1ncccc1C(=O)N1CCN(c2ccccc2F)CC1 2381077 WOMORYUHHKWFJP-UHFFFAOYSA-N 425.891 4.937 0 40 IJAB FC(F)(F)c1cc(C2CC2)n(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1 2809624 MSWKRZVUPKLZBG-UHFFFAOYSA-N 445.474 4.668 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2Cl)cc1 3188697 VIGHVGLFTSRMGR-KPKJPENVSA-N 427.353 4.676 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2cc(Cl)cc(Cl)c2)c(C(=O)OCC)c1C 3307049 RJMIKROVFUOMKV-UHFFFAOYSA-N 430.309 4.969 0 40 IJAB C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1 3501972 FUZITSDCPHYVNR-QGZVFWFLSA-N 447.535 4.553 0 40 IJAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1 8161752 HDSOTLYQLNCOAO-QFIPXVFZSA-N 427.614 4.748 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5C[C@@H](C)C[C@H](C)C5)C4=O)cc3)sc2c1 8414549 LIRLVWHOPDYVRL-XGHQBKJUSA-N 433.577 4.882 0 40 IJAB COc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)ccc1OCc1ccccc1 8964366 YSRRPJBZLHKVDY-UHFFFAOYSA-N 436.596 4.745 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1 9090285 GVWFTPPSKDHGKG-UHFFFAOYSA-N 444.560 4.572 0 40 IJAB O=S(=O)(c1ccccc1)N(Cc1nc(-c2ccc(Cl)cc2)no1)C1CCCCC1 9194021 KHZZKMYNISXDQE-UHFFFAOYSA-N 431.945 4.914 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1 9207898 TYVXBQSIUAZVLC-FDDCHVKYSA-N 436.943 4.639 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c(C)c1 9238303 RMFQFMOYRKVMBC-YADHBBJMSA-N 441.560 4.960 0 40 IJAB O=C(NCCCc1nc2ccccc2[nH]1)c1cn(Cc2ccccc2)nc1-c1cccs1 9319327 JRWSBPUZPCDCEQ-UHFFFAOYSA-N 441.560 4.899 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cnc(Cl)c(Cl)c1 9365477 GDPWZSJYYAJVOV-UHFFFAOYSA-N 440.636 4.771 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nc(Nc2ccccc2)c2ccccc2n1 9593267 LIBUJDHPQPIDDI-MRXNPFEDSA-N 432.553 4.843 0 40 IJAB O=C(O)/C(=C\c1ccc(-c2ccccc2F)o1)c1ccc(S(=O)(=O)N2CCCC2)s1 9594274 HSNXTCYCWRBXFB-SSZFMOIBSA-N 447.509 4.557 0 40 IJAB CN(C)C(=O)[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 9647819 ASXKFHUQSGQHRF-FQEVSTJZSA-N 442.972 4.767 0 40 IJAB COc1ccc(-c2cn3nc(CNc4ccc(OC)cc4OC)n4c3c2CCCC4)cc1 9715192 SGGXKAGMGDAHPJ-UHFFFAOYSA-N 432.524 4.777 0 40 IJAB CN(C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 10285449 GWRXHGLVPYKWDM-UHFFFAOYSA-N 449.359 4.852 0 40 IJAB COc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccc(Cl)s3)nc12 10381544 HKKWCAYJYBLDKP-UHFFFAOYSA-N 432.958 4.953 0 40 IJAB O=C1c2ccccc2N[C@H](c2ccc(OC(F)F)cc2OC(F)F)N1C[C@@H]1CCCO1 12597039 OGTSDHXAZCRJNE-UGSOOPFHSA-N 440.393 4.635 0 40 IJAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(F)cc2)c1 12600609 CFJXDBOTSMIHES-UHFFFAOYSA-N 440.540 4.751 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCc1nc3ccccc3[nH]1)CC2 12627603 ITLNJDQVPAHUMO-VWLOTQADSA-N 447.560 4.749 0 40 IJAB CCc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 12637303 VZXJFPYIWGVMKT-JOCHJYFZSA-N 434.565 4.547 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2Cl)o1 12870794 JTPSWDLPJWIBEV-LJQANCHMSA-N 444.944 4.540 0 40 IJAB O=S(=O)(c1ccccc1Br)N1CCC[C@@H](c2nc3ccccc3s2)C1 12982726 TXZKGZSWFWMDOM-CYBMUJFWSA-N 437.384 4.627 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N[C@@H](C)c2ccc(F)cc2)cc1 12985769 VGRKKCOSBVLZPD-DLBZAZTESA-N 435.499 4.764 0 40 IJAB O=C1CSc2ccc(C(=O)NC[C@@H](c3cccs3)c3c[nH]c4ccccc34)cc2N1 13015639 UKCLYXBHEDDWEB-QGZVFWFLSA-N 433.558 4.836 0 40 IJAB c1ccc2c(CCNc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)c[nH]c2c1 13037892 GGBKBHZBHQMYBA-UHFFFAOYSA-N 447.608 4.538 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)c1 13108399 DEENWGGAEBYSGW-UHFFFAOYSA-N 432.954 4.608 0 40 IJAB CC(C)Cn1nc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)c2ccccc2c1=O 13128753 VNPXAXGMDQNKRQ-QFIPXVFZSA-N 449.601 4.963 0 40 IJAB CC(C)(C)c1ccc(C(=O)O[C@H]2c3ccccc3C[C@H]2NS(=O)(=O)c2ccccc2)cc1 13131800 CRXUTYKGPPFVNY-RPWUZVMVSA-N 449.572 4.785 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o2)c1 13514432 OQJVTCRXPOLWCP-KRWDZBQOSA-N 434.562 4.639 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 13683987 JDDFSCVJZKJHPO-UHFFFAOYSA-N 447.373 4.904 0 40 IJAB CC(=O)c1cc(Br)ccc1OCC(=O)N(Cc1ccccc1)[C@@H](C)C1CC1 14199744 PZXIGSYVJZZSPS-HNNXBMFYSA-N 430.342 4.858 0 40 IJAB CCCCc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 14412399 KJRHCUQJUYEZGJ-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB Fc1ccc(-n2c(S)nnc2Cn2c(-c3ccccn3)nc3ccccc32)cc1Cl 15022381 GKHFYZUOVGDORR-UHFFFAOYSA-N 436.903 4.809 0 40 IJAB O=S(=O)(c1ccccc1)c1nc(Nc2ncc(Br)s2)sc1Cl 16046189 DASWHWBDJRYNNM-UHFFFAOYSA-N 436.765 4.592 0 40 IJAB O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCN(Cc2ccccc2)CC1 16479815 QZYIKFPBSANNAS-UHFFFAOYSA-N 444.025 4.900 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 16506410 UURYLAPTBGTIRO-UHFFFAOYSA-N 442.924 4.774 0 40 IJAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)c1 16750418 QTYFTDVTORTBDS-XXBNENTESA-N 433.504 4.696 0 40 IJAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1cccc(OCCC(C)C)c1)N(CCCO)C3=O 16752887 JMPKXGGAOWKXES-HSZRJFAPSA-N 449.547 4.762 0 40 IJAB O=C(N[C@H](c1ccccn1)C1CCN(Cc2cccc(F)c2F)CC1)c1cccc(F)c1 19400873 IBVKGKUMNRPGMI-DEOSSOPVSA-N 439.481 4.882 0 40 IJAB COc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@H](O)c3ccc(-c4ccccc4)cc3)CC1)O2 19562208 ODLRKUYNODALKM-UIOOFZCWSA-N 445.559 4.746 0 40 IJAB CCn1cc(CN2CCO[C@H](c3nccnc3-c3ccc(OC)cc3)C2)c2ccc(F)cc21 19693335 AXJZNJYPUTULQB-DEOSSOPVSA-N 446.526 4.839 0 40 IJAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4Cl)cc3)CC2)cc1 21123713 AQOWQEPWYUFJRN-UHFFFAOYSA-N 448.954 4.512 0 40 IJAB CSc1nc(-c2ccco2)nc(C)c1C(=O)OCc1cc(Cl)cc2c1OCOC2 22977994 QHBJEUWYAJHEAF-UHFFFAOYSA-N 432.885 4.644 0 40 IJAB Cc1ccc(OCCNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 23028330 ZJGCBGVNLOEDDQ-HSZRJFAPSA-N 436.939 4.705 0 40 IJAB CC(=O)Nc1cccc(-n2c(S[C@H](C)c3nc(C(C)(C)C)no3)nnc2C2CC2)c1 26143621 YMXLLMOWDJJRPF-GFCCVEGCSA-N 426.546 4.637 0 40 IJAB O=C(NCc1ccc(F)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 30870793 JMAXMDAQJYDILK-VWLOTQADSA-N 434.536 4.572 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)Cn2ccc3cc(Br)ccc32)cc1 32124743 XTQKKTLGZIJXSM-UHFFFAOYSA-N 429.314 4.999 0 40 IJAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OC 32666135 CBWVECKCINVHFP-XMMPIXPASA-N 432.476 4.589 0 40 IJAB O=C(c1cc2c(s1)CCCC2)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 32789126 NJYXUFVPQBWWHL-AWEZNQCLSA-N 434.487 4.708 0 40 IJAB COc1ccccc1NC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 33040312 YZXFLQWPLDZGTG-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(C)cc1 38754801 RFHPEGYOXINNNH-HXUWFJFHSA-N 437.005 4.771 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44850376 XHWIIWADMPDLES-UHFFFAOYSA-N 427.353 4.561 0 40 IJAB Cc1cc(-c2ccc(N)nc2)cc([C@@H]2CCCN(C(=O)c3cc4cc(F)ccc4n3C)C2)n1 72353673 KIGNECTXCOXZOP-GOSISDBHSA-N 443.526 4.685 0 40 IJAB Cc1cc(Nc2nccs2)cc([C@@H]2CCCN2C(=O)CN(C)Cc2ccccc2F)n1 72372736 KNUWOYIOJKQPBP-NRFANRHFSA-N 439.560 4.525 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC(c2ccc(Nc3ncccc3C)cn2)CC1 72374191 KPGVARYEHWULTO-UHFFFAOYSA-N 432.524 4.566 0 40 IJAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 79191623 LZZAOCRBQCFRGS-MHECFPHRSA-N 449.982 4.638 0 40 IJAB biogenic Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)CCC3CCCC3)CC2)on1 100743938 MKYVWOYDKQTPMM-BGYRXZFFSA-N 439.604 4.866 0 40 IJAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C2 100936961 QJPMWAHYGNAAAD-HWPZZCPQSA-N 443.409 4.861 0 40 IJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 219354261 XFWFHMOCIQKZGW-JOCHJYFZSA-N 431.492 4.714 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 223252285 HQHHDYPIMVXRPZ-LJQANCHMSA-N 436.577 4.874 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223271435 LLTJHSDGTYTAFM-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 223614587 CEMDJCBROCUHBB-HSZRJFAPSA-N 440.584 4.576 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 223754513 AQZOVAMSFMPALA-PKTZIBPZSA-N 430.533 4.710 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223868345 FXZDICWZTALWDS-PKTZIBPZSA-N 430.508 4.894 0 40 IJAB CCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 224108828 QHMVAGZJRIDWKQ-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224165370 VSHJPSOSFWPWTE-NRFANRHFSA-N 438.612 4.861 0 40 IJAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1C 224662027 PMLZVGDDKILECO-LJQANCHMSA-N 426.988 4.975 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225720504 HOJFEKDJYSMNJH-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB CNc1nc(-c2ccc(OC)c(NC(=O)c3cc4cc(OC)ccc4nc3C)c2)cs1 226096065 SDZHGWNNWYTZGY-UHFFFAOYSA-N 434.521 4.978 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CCO[C@@H](c4cccc(Cc5c(F)cccc5F)n4)C3)cc12 257221646 DPZSNPQKCOWLPG-RUZDIDTESA-N 447.485 4.954 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCN(C(=O)c3cc4cc(F)ccc4n3C)C2)n1 257269279 MPIBYEXGRKYKRQ-INIZCTEOSA-N 447.489 4.928 0 40 IJAB O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)[C@@H](c2ccc(F)cc2)CN1 257281970 ORTOONFQPOUPHF-HSZRJFAPSA-N 434.555 4.550 0 40 IJAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)cc1C 260801606 HKDJOCKMHNWNBL-PGRDOPGGSA-N 449.016 4.625 0 40 IJAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408595476 QJKKNJJDEJYKCM-UHFFFAOYSA-N 449.882 4.937 0 40 IJAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OCc1ccccc1 408630735 CGKZHJLLDKLVFG-UYRXBGFRSA-N 426.494 4.828 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(OC)cc1 408669915 PNPZZYQEWOZFFT-UHFFFAOYSA-N 445.515 4.847 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 408998654 BQSJJWBTDPGMDH-FQEVSTJZSA-N 443.931 4.762 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O)Nc1ccccc1F 409019310 YRFDWTOFRSZKRJ-ODLFYWEKSA-N 440.427 4.900 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)cc1 409174526 NBDRZVRRTXLCNH-HNNXBMFYSA-N 428.533 4.696 0 40 IJAB O=C1N/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccccc1 409193878 GTRBREZRGXPAJM-UCQKPKSFSA-N 425.463 4.922 0 40 IJAB CC1(C)CC[C@@H]2C[C@@H](NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3cccc1c32 540635354 GWIDWOPIHWBMIO-XMSQKQJNSA-N 433.552 4.581 0 40 IJAB COc1ccc2c(Nc3nccs3)nc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2c1 585263434 ZBMNCKJHOPIMJL-HNNXBMFYSA-N 440.569 5.558 0 40 IJAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@@H](CO)c1ccsc1 681201192 KJYBVHJDWQIQKB-NRFANRHFSA-N 426.488 4.957 0 40 IJAB O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CC[C@@H](C(F)(F)F)c2ccccc21 1534155695 VEKAWDLRFGJXHR-GOSISDBHSA-N 449.450 4.950 0 40 IJAB CCOc1cccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 800225 WFDJCVXEOWBGMH-GOSISDBHSA-N 440.487 4.842 0 40 IJAB COc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 883195 AIUAJYBVSLSEPZ-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c1 2720625 FYWNEUISFGGNKU-UHFFFAOYSA-N 440.528 4.906 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc(C)cc3)s2)cc1 3084864 WRWKOYRYIMIAHA-UHFFFAOYSA-N 444.607 4.617 0 40 IJAB Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1Cc1ccccc1 3411380 VMPZGXDGXUKENR-UHFFFAOYSA-N 442.342 4.740 0 40 IJAB Cc1cc(C)c2c(c1)-c1c(ss/c1=N\c1ccc(S(N)(=O)=O)cc1)C(C)(C)N2 4468543 UJFSCPCAPFLCAO-QOCHGBHMSA-N 431.608 4.634 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 8810088 HWYULZGZRKXJCX-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1F)c1ccccc1Cl 8810393 FODKSZUBGVUTBE-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c1 8861438 DCYSGCIXKFEGHF-KRWDZBQOSA-N 438.487 4.819 0 40 IJAB CC1CCN(C(=O)Cn2cc(SCC(=O)Nc3ccccc3F)c3ccccc32)CC1 9118481 OELWJYLFNWMQIX-UHFFFAOYSA-N 439.556 4.770 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)n1 9128552 DLPCICLMXWSBLH-UHFFFAOYSA-N 447.004 4.558 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2)N1C[C@@H](O)c1ccccc1 9292237 DZBDHUSWYFYFIV-KNQAVFIVSA-N 431.875 4.725 0 40 IJAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 9373032 KTBQRWWANPXTFW-SANMLTNESA-N 443.503 4.665 0 40 IJAB COc1ccc(-n2c(SCc3cn4ccccc4n3)nnc2[C@@H](C)N2CCCCC2)cc1 9464288 LWZJCKRYXXJVIU-GOSISDBHSA-N 448.596 4.763 0 40 IJAB CSc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 9512273 GHUSIMRCXALNBY-HXUWFJFHSA-N 425.550 4.896 0 40 IJAB Cc1ccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc4c(cc32)OCO4)cc1 9610746 PSAGMYDIJXOOCC-UHFFFAOYSA-N 425.484 4.935 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 9720720 CKCFEFKKKYJUEU-IGWPVBGESA-N 433.570 4.975 0 40 IJAB CCn1c(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)nnc1-c1ccco1 9793219 RSJWBNZUHOAWTA-IBGZPJMESA-N 446.532 4.817 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Oc1coc(CSc2nccc(C)n2)cc1=O 9829267 SWABWVYHMUDBQC-UHFFFAOYSA-N 448.500 4.802 0 40 IJAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccc(CC)cc1 10059682 BIHCYPVNEKHLTF-NRFANRHFSA-N 434.565 4.985 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3Cl)c2C)cc1 10369808 PPQVOLYBKXWZMI-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=C(CSc1ncc(-c2ccc(F)cc2)o1)Nc1ccccc1C(=O)NC1CCCC1 10840715 PDKIQGYROGTVTL-UHFFFAOYSA-N 439.512 4.884 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1 11481207 PNDOZBFOHVRFKU-UHFFFAOYSA-N 446.503 4.756 0 40 IJAB Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccc(OCC(=O)OC(C)C)cc12 11866277 ILFCTFTVCHLDEI-UHFFFAOYSA-N 431.282 4.861 0 40 IJAB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)o2)cc1OC 12248551 QMSCWBLZWCLMPU-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccs1 12581380 KHFMPMRQGAYOOL-LJQANCHMSA-N 441.018 4.703 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(F)cc1Cl 12768433 ZCKVVTCOZLWYBO-UHFFFAOYSA-N 438.952 4.615 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)c2cc(C)ccc2C)nc2sc(C)c(C)c2c1=O 12800444 XEQXEAZSQWRMBM-INIZCTEOSA-N 430.595 4.702 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1 13581555 FLGBATQUHUEKBE-UHFFFAOYSA-N 430.570 4.636 0 40 IJAB CCc1ccccc1N(CC(=O)N1c2ccccc2C[C@@H]1C)S(=O)(=O)c1ccc(C)cc1 13675998 GZFKIDNXFCWWHO-FQEVSTJZSA-N 448.588 4.731 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2CC)cc1 13842230 URYHNAJSICGUKM-UHFFFAOYSA-N 430.961 4.824 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc1 14273427 MXHHOXCIYPSCAP-UHFFFAOYSA-N 443.975 4.830 0 40 IJAB CCOc1c(Cl)cc(C(=O)Nc2ccc(I)cc2)cc1OC 14862681 GWRTWHHHDPYTIV-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB CSc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 15398225 ZLEPLEWAGZSNBY-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB Cc1ccc(-c2ccccc2NC(=O)C[S@](=O)CC(=O)Nc2ccc(C)c(Cl)c2)o1 15935296 RWOUTLIUMLUQHO-PMERELPUSA-N 444.940 4.543 0 40 IJAB C[C@@H](Sc1ncc(-c2cccc(Br)c2)o1)C(=O)NCCc1ccccc1 16843870 NCIFQIVQGPFNLA-CQSZACIVSA-N 431.355 4.944 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC[C@@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 19083500 DCRAEIHXTNGAGT-UYAOXDASSA-N 437.613 4.547 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4ccc(-c5ccccc5)[nH]4)C3)cc2n1 19117056 MTVYUBNWXWGQOZ-INIZCTEOSA-N 439.441 4.681 0 40 IJAB O=C1CCC[C@]2(CN(C(=O)c3cccc(-c4ccc(F)cc4)c3)C[C@H]2c2ccccc2F)N1 19368183 BNEZQNKHRPBBDJ-WNCULLNHSA-N 446.497 4.910 0 40 IJAB CNC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H](C)c2ccccc2)C1 19458969 QEWFJJWYNGJCJJ-AFMDSPMNSA-N 432.589 4.726 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19578792 HKLSQNYBTTUOKI-YWEHKCAJSA-N 430.592 4.783 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCO[C@@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)cc1 19687764 XVFQNDKRMNODCQ-HSZRJFAPSA-N 435.911 4.574 0 40 IJAB Cc1cc(Cc2c(F)cccc2F)cc(C2CCN(C(=O)C[C@H]3CCCCO3)CC2)n1 19691832 PTANYCHYENOYED-HXUWFJFHSA-N 428.523 4.924 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 19693898 UPRJPSXAQWVTAA-MRXNPFEDSA-N 441.988 4.648 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2cccnc2)nc2c1CCCN2Cc1cccc(F)c1 19752995 GCMVLPLRAKNJMQ-QHCPKHFHSA-N 445.542 4.639 0 40 IJAB COc1cc(OC)cc(C(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1 20228100 IPUBAOACRGWQJC-NRFANRHFSA-N 449.894 4.927 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 21974111 MLGRHSAWGINRHW-UHFFFAOYSA-N 436.512 4.523 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 22274770 WJLDRAQWBZGWJX-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCc1nc2ccccc2n1CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 22558326 OXXZRHVUQREOMB-SFHVURJKSA-N 426.520 4.728 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)NC[C@@H](c1ccccc1)N(C)C)oc1ccccc12 22927318 AOXXIVJRETWWIW-JTSKRJEESA-N 431.536 4.814 0 40 IJAB COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1 23119198 AXUXFUSVCZJVOG-JOCHJYFZSA-N 449.528 4.643 0 40 IJAB O=C(c1cccc2ccccc12)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 27740456 AKPUUTATSBHOJG-SFHVURJKSA-N 448.371 4.976 0 40 IJAB CC(=O)N(c1ccccc1)c1nc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cs1 28923165 YXPHZKABIHFNDI-PGRDOPGGSA-N 448.548 4.573 0 40 IJAB COc1ccc([C@@H](O)CNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 31572905 DLIQNGPMMVXIAE-QFIPXVFZSA-N 427.585 4.778 0 40 IJAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4C(c5ccc(Cl)cc5)=NO[C@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 33821750 XJTZTFVJBLOQKJ-PHVPAECOSA-N 442.902 4.668 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccccc1 35372822 RWEQBXFJMOKGOJ-UHFFFAOYSA-N 441.000 4.643 0 40 IJAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4ccc(C)c(C)c4)c3)cc(=O)n2c1 41077198 LOIFZPLDJRSHGJ-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)S(C)(=O)=O 44886017 WILFAVAHHGUCFQ-RUZDIDTESA-N 448.588 4.769 0 40 IJAB COC(=O)[C@H](C)CN(Cc1ccccc1)C(=O)CCc1ncc(-c2ccccc2Cl)o1 58179557 QUVQYFJOYNEDBU-QGZVFWFLSA-N 440.927 4.766 0 40 IJAB CCc1cccc(C)c1NC(=O)Cn1cc(-c2ccc(Cl)cc2)c(N2CCOCC2)n1 62006946 NQCBIBQNLWQWHZ-UHFFFAOYSA-N 438.959 4.550 0 40 IJAB Cc1oc(C2CC2)cc1C(=O)N1CCC2(CC1)C[C@@]1(CO2)Nc2ccccc2-n2cccc21 72327277 PQFODWZXNZDCCP-MHZLTWQESA-N 443.547 4.972 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)c2cc3ccccc3o2)C1 72352173 GXIQPWPXZUZJAM-KRWDZBQOSA-N 448.544 4.653 0 40 IJAB COc1ncccc1NC(=O)c1cc(-c2cnc(-c3ccccc3)nc2)cn1CC1CC1 96037740 BNRPEJVVUIZJCC-UHFFFAOYSA-N 425.492 4.678 0 40 IJAB CC(C)n1cnc2c(NCC3CC3)nc(C3CCN(C(=O)Cc4ccccc4)CC3)cc21 96155626 BEPSCDLFXPTWHW-UHFFFAOYSA-N 431.584 4.783 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)CCc3ccccc3)CC2)n1 100738940 PLIAFLPNUCPVFA-DKXQDJALSA-N 443.595 4.627 0 40 IJAB O=C(c1cc2cc(F)ccc2s1)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2 101323061 YHPZZICBCMFQHY-IRXDYDNUSA-N 429.538 4.650 0 40 IJAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1Cc1ccccc1F 106697436 DACZPJHKIDMPAB-DHDCSXOGSA-N 439.249 4.667 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccc(C)c(C)c2)cc1OC 107972550 UWPZPZYBJLPOGY-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1C 220583959 WEUWWEATHPHZOZ-XZOQPEGZSA-N 430.614 4.732 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc(Br)c1O 222662185 CMDQWLLOPXQVTF-JEBQAFNWSA-N 448.386 4.928 0 40 IJAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 222991289 XHOFTWKCZPRSPO-FGZHOGPDSA-N 435.549 4.901 0 40 IJAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 223257472 ZJGKELTYWCAMOJ-HNNXBMFYSA-N 425.916 4.695 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 223312146 DOYSKYBIHGXMCW-QFQXNSOFSA-N 446.566 4.923 0 40 IJAB OCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223594367 XAGVCGTXGCPJQU-RTBURBONSA-N 434.348 4.613 0 40 IJAB Fc1ccc(CCCNC(=S)Nc2ncc(Br)cc2Br)cc1 223965127 MIIPSQRJJGRMKE-UHFFFAOYSA-N 447.171 4.665 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 224077251 PNDJSMSCKRCFRC-QGZVFWFLSA-N 448.966 4.807 0 40 IJAB CC[C@H](CNC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)Cc1ccccc1 224185607 YCQKABKKEKCNBS-SFHVURJKSA-N 442.606 4.572 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C)c3)c(Cl)c2)cc1 224248910 PKHANXWYYNIEQF-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1cccc([C@H](NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c2ccccc2)c1 224400137 CFWPIYHJDTYTGD-RUZDIDTESA-N 448.588 4.753 0 40 IJAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224513606 CRRBAZSFVZSILR-MOPGFXCFSA-N 427.371 4.843 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2C)cc1 224915337 OADZRSFHUOOJLO-UHFFFAOYSA-N 449.576 4.957 0 40 IJAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225040962 ZXPKDDRIGNXMRL-SFHVURJKSA-N 433.017 4.559 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 225119473 OPBMGZAZAUPTRP-NHCUHLMSSA-N 432.564 4.859 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 225446253 XEQBRFXZTMBATR-HSZRJFAPSA-N 426.626 4.686 0 40 IJAB O=C(c1ccc(Oc2nccs2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225635882 IWYMIHFEGLIYGL-UHFFFAOYSA-N 433.455 4.917 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C 260947518 WFPJJLUGDKOYBQ-MSOLQXFVSA-N 437.005 4.606 0 40 IJAB Cc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)O)o1 408632057 IUOUFLCDIWXBDN-YVLHZVERSA-N 447.310 4.937 0 40 IJAB COc1ccc2ccc(OC)c(C[C@@H]3SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1 409144443 YORGCHBAAXERCA-NRFANRHFSA-N 425.481 4.803 0 40 IJAB CCC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)c1 409183856 VSKJQSCMLCIRCQ-UHFFFAOYSA-N 445.471 4.602 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2cccc(C)c2)C1=O 409200756 JAELJPCYZOTNOY-KGENOOAVSA-N 439.533 4.954 0 40 IJAB CC[C@@H](C)c1ccccc1OCC(=O)N1C[C@@H](CC(=O)N(C)C)c2cc(Cl)ccc21 607515956 FIKKEORGOLTHNH-IAGOWNOFSA-N 428.960 4.841 0 40 IJAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1 821449 FMBSKZXOQUFZPK-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(Br)c(C)c3C)c(N)c12 1105303 BDBDJBZHXQTIPW-UHFFFAOYSA-N 434.359 4.965 0 40 IJAB CC(C)(C)OC(=O)NCCCCCC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2193237 AYHTYZOIBBUHNO-UHFFFAOYSA-N 429.513 4.662 0 40 IJAB COc1ccc(CNCC[C@H](c2ccc3c(c2)OCO3)c2ccccc2OC)cc1OC 2292076 HHDMCHNHFISMSJ-HXUWFJFHSA-N 435.520 4.753 0 40 IJAB biogenic Cc1sc2nc(SCC(=O)N3CCCCCC3)n(Cc3ccccc3)c(=O)c2c1C 2640717 UHWVTQHXVDYDQJ-UHFFFAOYSA-N 441.622 4.618 0 40 IJAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)Nc1cccnc1Cl 2649390 PYMFDRBMRZZALW-UHFFFAOYSA-N 431.275 4.763 0 40 IJAB Cc1cccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc4c(cc32)OCCO4)c1 2691637 RVDLJFARURIAHH-UHFFFAOYSA-N 439.511 4.977 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c(Cl)cc1Cl 2791150 BPFVWYVVMSBMIW-DCGLDWPTSA-N 435.417 4.578 0 40 IJAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(SC)cc4)ccc(=O)n2C3)cc1 4237464 CMVPOJXQNCYJJF-FXAWDEMLSA-N 446.572 4.505 0 40 IJAB biogenic,in-vitro O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1cc(F)c(F)cc1Cl 6147113 FCMCXMPGCOADNL-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB O=C(Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21)N1CCCCC1 8586900 DTASWRKPTLMEOX-UHFFFAOYSA-N 429.973 4.873 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(C)cc3)sc2c1 8903288 CIYROVVLMMNGHE-UHFFFAOYSA-N 427.551 4.688 0 40 IJAB COC(=O)c1cc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)ccc1Cl 9063720 SUXSVLWBXSUFLM-UHFFFAOYSA-N 439.314 4.770 0 40 IJAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@H]3C(=O)NCCc2ccc(Cl)cc2)cc1 9132341 OBICCJORSLAKQQ-GOSISDBHSA-N 439.968 4.746 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2c(NC(=O)C(C)(C)C)sc(C)c2C)c1C 9336770 ZMXIOBZORDYMBJ-AWEZNQCLSA-N 446.569 4.925 0 40 IJAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3[C@@H](C)C(=O)O)c3ccccc3n2C)c1 9668925 HHKMLGRHNPWUHY-IVCQMTBJSA-N 440.499 4.872 0 40 IJAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 9847516 NEFPLXCRVFJUGL-IRXDYDNUSA-N 445.608 4.516 0 40 IJAB CC(C)OCCCNC(=O)[C@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9850457 BHIDEVVUVCESQE-MJGOQNOKSA-N 443.009 4.622 0 40 IJAB COc1ccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3)C[C@@H]2c2ccccc2)cc1OC 10059764 SZTCZLOTYUKDDR-FGZHOGPDSA-N 440.503 4.677 0 40 IJAB Cc1cc(C)cc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10361690 XQIODZUEWPJTIV-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)n1 12568822 CXVYOZVBTVIKMA-UHFFFAOYSA-N 435.480 4.855 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1cc(Cl)ccc1N1CCCCC1 12639209 IIEYVPFKTBHIKO-INIZCTEOSA-N 426.948 4.506 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)c(C(=O)O)c1OC 12660382 WQNPXEOURZCILV-CPJSRVTESA-N 444.487 4.953 0 40 IJAB biogenic CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(Cl)c1 12870930 UHYCXZMKFDXJNR-QGZVFWFLSA-N 449.001 4.946 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccccc3F)[C@@H]2c2ccccc2)cc1 13128213 ANWIAVXAQPMCTN-RDGATRHJSA-N 432.495 4.635 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 13134554 AEMIMJHTZXCPPJ-NRFANRHFSA-N 427.331 4.651 0 40 IJAB CC(C)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 13584706 UJYWLGLHEMSXOR-UHFFFAOYSA-N 438.549 4.653 0 40 IJAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc12 14066755 TVWRNPIILNONQQ-GOSISDBHSA-N 425.554 4.811 0 40 IJAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 15356375 FPDOUWVNAJUJFP-KRWDZBQOSA-N 430.504 4.570 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)c3ccccc3n2)cc1 16050417 FXFXUZOZQQZUQO-QZTJIDSGSA-N 432.520 4.857 0 40 IJAB CCCCc1ccc(-c2csc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(N)=O)cc1 17096023 DPJSTFPWGNASRH-SJORKVTESA-N 428.554 4.686 0 40 IJAB O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1cccc(C(F)(F)F)c1 17208956 XYDZEXUGRYAWAU-UHFFFAOYSA-N 426.464 4.962 0 40 IJAB O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]21 19293422 YAVYFUPDNCNAJW-VABKMULXSA-N 437.996 4.927 0 40 IJAB O=C(N1CCC[C@H](Cn2nc(-c3cccs3)ccc2=O)C1)C1(c2ccccc2)CCCC1 19369732 ZQLDKLPZMCSSAL-FQEVSTJZSA-N 447.604 4.722 0 40 IJAB Cc1noc(C)c1C(=O)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19579816 WEUXIHRNHPMUAX-LJQANCHMSA-N 440.507 4.517 0 40 IJAB CCOc1ccccc1N(CC(=O)Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 19855530 WRQYKUJQCOKGLB-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCCCc1cc(=O)oc2c(C)c3c(cc12)CN(CCc1ccc(OC)c(OC)c1)CO3 19890939 PHBKIBVDVNUUEB-UHFFFAOYSA-N 437.536 4.856 0 40 IJAB biogenic Cc1cc(C)cc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 20481619 LXNKPHZTRXNAQM-RUZDIDTESA-N 448.588 4.693 0 40 IJAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)c1ccc(Cl)cc1 21841747 XVIMIRGVGMQPBN-CYBMUJFWSA-N 440.849 4.785 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(C(C)C)cc1 22248599 VZKGWCOJPCYCDP-UHFFFAOYSA-N 438.977 4.511 0 40 IJAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SC(F)F)cc1OCC 22459014 DOQLJOFOSCXNFA-UHFFFAOYSA-N 438.496 4.509 0 40 IJAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3cccnc3-n3cccn3)o2)cc1 24590432 JJOBGXXBVISWBV-UHFFFAOYSA-N 435.487 4.828 0 40 IJAB COCc1c(C(=O)OCC(=O)N2CC[C@@H](C)Sc3ccccc32)oc2ccccc12 24853857 LVZCMQMLNQDDQX-OAHLLOKOSA-N 425.506 4.654 0 40 IJAB CCn1c(SCc2ccoc2C(=O)OC)nc2scc(-c3ccccc3)c2c1=O 24971962 NGINPYGVEIUWAD-UHFFFAOYSA-N 426.519 4.817 0 40 IJAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N2CCc3sccc3[C@H]2c2ccccc2)C1 25904836 JBBMDXJJWOIJAG-XMSQKQJNSA-N 436.602 4.836 0 40 IJAB Cc1ccc(C)c(OCn2ccc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)n2)c1 28230513 NSCMLZOUVKAPSF-UHFFFAOYSA-N 443.551 4.959 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 29796729 ORGQHCUAMCSGBS-QFIPXVFZSA-N 434.492 4.619 0 40 IJAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1 32622751 DWJLGBJQLWUANS-XMMPIXPASA-N 448.563 4.715 0 40 IJAB O=C(OCc1cc(Cl)c2c(c1)OCCO2)c1csc(COc2ccc(F)cc2)n1 32753482 RSJRNDRMZAXHOE-UHFFFAOYSA-N 435.860 4.643 0 40 IJAB Cn1c(C(=O)Nc2ccccc2N2CCCC2=O)c(Cl)c2cc(Br)ccc21 32915818 SOOJKMPVFCTDMG-UHFFFAOYSA-N 446.732 4.973 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)Nc1nnc(C2CC2)o1 40073225 YMXKSZNQEQHCSC-UHFFFAOYSA-N 439.928 4.729 0 40 IJAB COc1ccc(Cn2c([C@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1 40253281 PPTYIULUPYHXAD-IBGZPJMESA-N 427.504 4.622 0 40 IJAB O=C(Cn1ccc2cc(OCc3ccccc3)ccc21)Nc1nnc([C@H]2CCCO2)s1 40287861 RWDSTFMRYFMNNT-HXUWFJFHSA-N 434.521 4.562 0 40 IJAB Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1 41157118 LUBJICQREMXMMS-NRFANRHFSA-N 437.337 4.737 0 40 IJAB CCN(C(=O)NCc1ccccc1CN1C[C@H](C)O[C@H](C)C1)[C@@H](C)c1ccc(F)cc1 58202293 HAIXMYNCVYUPOC-ZCNNSNEGSA-N 427.564 4.728 0 40 IJAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 59578729 GINQQBLQHJBPNW-MNHALERFSA-N 447.490 4.808 0 40 IJAB COc1ccccc1Cc1cc(C)nc([C@H]2CCCN(C(=O)Cc3c(C)noc3C)C2)c1 72354221 VMMITQLVPSKDTI-QFIPXVFZSA-N 433.552 4.543 0 40 IJAB CC1=C[C@@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2cc(Cl)ccc2[nH]1 77262213 GXAUNCFGWQNDMR-LNLFQRSKSA-N 445.991 4.985 0 40 IJAB biogenic,in-vitro Cn1c(S[C@@H](c2ccccc2)c2nc(-c3ccccc3)no2)nc2ccsc2c1=O 79024265 VSIGZJWZASWZRW-KRWDZBQOSA-N 432.530 4.927 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1 97111220 DSBCAVQWOQYHBC-SDHOMARFSA-N 446.522 4.723 0 40 IJAB Cc1ccccc1CC(=O)NC[C@H]1CC[C@H](c2nc(N(C)C)ncc2-c2ccncc2)CC1 100738961 DCLXMIGPKKEUPT-GRGXKFILSA-N 443.595 4.546 0 40 IJAB Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 100763407 IYYDQBFLZMIPAK-CALCHBBNSA-N 429.513 4.646 0 40 IJAB Cc1ccccc1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 101094053 GJVIBEYGNCIJDC-MTPGRUBUSA-N 427.932 4.719 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 138405788 UKUJSMCOBBDEIU-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1 216585042 BLBRXZKSMKNORF-UEVCKROQSA-N 429.520 4.660 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 222602618 FKLNFDNWSIKVJV-OAQYLSRUSA-N 430.976 4.668 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223056570 MAVVSAKVJHBFQE-RUZDIDTESA-N 444.575 4.752 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 223395851 DGLITPDPROAMSG-OAQYLSRUSA-N 430.976 4.613 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223909947 DEXCNWCTEQGPEY-INIZCTEOSA-N 437.367 4.542 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 225120045 XHFVGGZZLSJVEK-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1F 225127625 MXDRVTPLELXMON-HSZRJFAPSA-N 440.559 4.769 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225422440 CMVIFOAZYFVGGS-YADHBBJMSA-N 440.653 4.911 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc21 225727793 XIMPFVKPYCJEMG-HNNXBMFYSA-N 432.611 4.810 0 40 IJAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2)CC1 257231534 GHEDFBOKAQESJO-DRMXPCRNSA-N 448.567 4.728 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2ccc(C)cc2)CC1 257267242 MGNJZJGNQNEZPR-UHFFFAOYSA-N 440.587 4.802 0 40 IJAB CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1 257323248 WJIMZEJGXXIKMX-NEWSRXKRSA-N 436.522 4.758 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3C)C2)c(C)c1 408553720 QFZUGZZGFRXLRI-SFHVURJKSA-N 434.989 4.613 0 40 IJAB O=C(O)CC[C@@H](c1ccccc1)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 408608022 LUBGSSNNJWIINU-VWLOTQADSA-N 428.532 4.718 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2c(C)cccc2C)N[C@@H]1c1ccccc1 408988071 GUJMBKAPIXHXSN-JOCHJYFZSA-N 437.565 4.513 0 40 IJAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1C 408990837 OKCGXVFTYSNCQK-LJQANCHMSA-N 444.329 4.535 0 40 IJAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)C[C@@H]1CCCCO1)CCOCCO2 643573866 NQANMZSOCNQALW-VWLOTQADSA-N 437.580 4.537 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3ccccc3Cl)cc2c1 913985 IBRMCYVZLPXJEJ-UHFFFAOYSA-N 430.957 4.623 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3cccc(C)c3)cc2c1 1224686 PNEAAXYZCFQABD-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB O=C(COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1)c1ccc(F)cc1 2128822 TUOHYBOTAWMJRO-UHFFFAOYSA-N 442.398 4.967 0 40 IJAB biogenic CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c2ccccc21 2163745 JMXNFNTXHQMUCB-UDWIEESQSA-N 433.533 4.953 0 40 IJAB CCCCCCn1c(N)c(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 2222852 FQWFMBOSMMOLFN-UHFFFAOYSA-N 438.553 4.588 0 40 IJAB CCCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2272004 YWTUAILKEPUPIP-UHFFFAOYSA-N 440.594 4.757 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1nc2ccccc2s1 2640438 CZKQIMYIBKIVCF-SFHVURJKSA-N 447.354 4.557 0 40 IJAB C[C@@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl 2653403 MHZIWMVRYRQHPV-GFCCVEGCSA-N 434.279 4.778 0 40 IJAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(SC)cc4)c(=O)n2C3)cc1 4237189 XXGVFCWMTXFCTE-FXAWDEMLSA-N 446.572 4.505 0 40 IJAB biogenic,in-vitro CCCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1[C@H](CC)N(C)C 4494778 KUPWRPDFPWNFGI-IBGZPJMESA-N 431.650 4.947 0 40 IJAB Cc1cccc(OCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1 4903551 JVKYUBJJYUFAAC-QFIPXVFZSA-N 425.532 4.940 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc3c(s2)CCCC3)c1C 6581932 FOVULTQAHUCVMG-IBGZPJMESA-N 426.582 4.504 0 40 IJAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc2c(c1)OC1(CCCC1)O2 8746925 JYMZDYJONXRCAY-UHFFFAOYSA-N 448.548 4.917 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 9365169 KNZKOUUOEPBUNY-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cccc5ccccc45)CC3)n2)cc1 9573238 BGXMLVSELWUFGN-UHFFFAOYSA-N 437.547 4.953 0 40 IJAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)Nc1ccc2c(c1)OCO2 9620115 XGMIWNLXCFAKQF-CYBMUJFWSA-N 447.520 4.609 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2C)c(C)c1 9642710 DEOJUVZPGAGSAP-UHFFFAOYSA-N 437.565 4.731 0 40 IJAB Cc1nnc(SCc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)n1C1CC1 9815350 FDBXUPYPMISWNA-UHFFFAOYSA-N 429.958 4.832 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2cc(C(F)(F)F)c3cc4c(cc3n2)OCO4)cc1 9849111 IUYIZZPRAICNGC-UHFFFAOYSA-N 448.422 4.916 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 10218955 YUCKGZHJCVKTFG-UHFFFAOYSA-N 437.496 4.562 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c1 10334951 HHAZXTIPURAWHL-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB O=C1c2ccccc2N[C@@H](c2ccc(OC(F)F)cc2OC(F)F)N1C[C@@H]1CCCO1 12597037 OGTSDHXAZCRJNE-SCLBCKFNSA-N 440.393 4.635 0 40 IJAB CCc1ccc(-c2nc(C)c(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)s2)cc1 12627384 VXKWISRXIVKNLM-UHFFFAOYSA-N 430.533 4.898 0 40 IJAB C[C@H]1CN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C[C@@H](C)O1 12640866 PIZLIVGAKPADGT-IYBDPMFKSA-N 433.537 4.549 0 40 IJAB COc1cccc(NC(=O)N2CCC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1 12645574 OTWSYRJKCJWZLG-HSZRJFAPSA-N 429.520 4.597 0 40 IJAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)NCc1ccc(Cl)cc1Cl 12902456 PUEXURMARAQKKG-FPYGCLRLSA-N 437.327 4.830 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(NCc4ccccc4)s3)n2)c(OC)c1 12976010 MEOUGEPMAXIEMQ-UHFFFAOYSA-N 441.538 4.510 0 40 IJAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)NCCc1ccc(Cl)cc1 14021016 JDTUYOHEZLISHW-IBGZPJMESA-N 449.982 4.944 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H](C)c4ccc(F)cc4)c(=O)c23)s1 14109346 URYDPOBLRCRNLW-ZDUSSCGKSA-N 427.526 4.511 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(NC(=O)c2ccco2)cc1 14182226 LUJSODRNGNKWTB-UHFFFAOYSA-N 443.297 4.575 0 40 IJAB CC(=O)c1ccc(OCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 14318772 KFZYZRVYKILKQY-UHFFFAOYSA-N 443.478 4.576 0 40 IJAB COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 14426502 IHLLQBOTFWQSRA-IAGOWNOFSA-N 444.597 4.539 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccccc2F)cc1 16309844 FVDYMKJYXVEKOS-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB O=C(CSc1nc2ccccc2[nH]c1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 16476956 XMWXBSIEWZFRRU-UHFFFAOYSA-N 449.919 4.538 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 16678261 YIUCNNZWJLKEIR-UHFFFAOYSA-N 443.547 4.690 0 40 IJAB O=C(COc1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 17099871 WIZRQPFXPNWWED-UHFFFAOYSA-N 435.955 4.680 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)C(C)C)[C@H]3CCN(Cc4ccccc4Cl)C[C@H]32)cc1 19086110 ZHDVFCAAMXQFJN-FIXSFTCYSA-N 426.988 4.821 0 40 IJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 20238548 UXVWCMGSUVJRHO-OAHLLOKOSA-N 439.002 4.634 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)NC[C@H](c4ccsc4)N(C)C)cc3)o2)c1 25332239 ANAPTEZCIFVODO-OAQYLSRUSA-N 432.549 4.806 0 40 IJAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc1 27905136 AQMKXLKZICFDIH-UHFFFAOYSA-N 447.516 4.709 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903640 PEGXHVGGCSWGIX-FQEVSTJZSA-N 432.568 4.514 0 40 IJAB COc1ccc(S(=O)(=O)Oc2ccc3c(-c4cc(F)c(F)c(F)c4)noc3c2)cc1 32103423 RTMZYZAYVDEEFS-UHFFFAOYSA-N 435.379 4.688 0 40 IJAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 33629382 QCICVOMDCVUTMA-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1ccc(NC(=O)/C=C(/C)C(=O)O)cc1 37019025 KXSTWWMYGSRIRT-UGEDRFTOSA-N 426.538 4.646 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cccc(OCc3cccnc3)c2)N2CCCCC2)cc1 71800074 XCWSGAVVXVCSFK-SANMLTNESA-N 445.563 4.626 0 40 IJAB Cc1c(Cl)cccc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2c1nnc(-c2ccccc2)o1 71889602 FHWMADWYYNDDPO-QGZVFWFLSA-N 443.956 4.657 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@@]2(CO3)Nc3cc(OC)ccc3-n3cccc32)cc1 72327203 NHBQVFVOYWJUFL-MHZLTWQESA-N 445.563 4.570 0 40 IJAB CC1(C)C[C@H]2C[C@@](C)(CN2c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C1 102238539 OFUJJICJBHRBGD-BXKMTCNYSA-N 436.581 4.836 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1N1CCCCS1(=O)=O 222571110 HDHKDEWOKMVKKO-GOSISDBHSA-N 428.598 4.714 0 40 IJAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223357484 URTUWEFQEQZPFK-GOTSBHOMSA-N 430.533 4.647 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 223564128 KERDAWLBHOZHPJ-QHCPKHFHSA-N 442.625 4.652 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCCCc2ccc(Cl)cc2)c1 223943955 XYXNQSYSZTTZJT-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)ccc1C 223968883 LIJHZKIXZNRYMF-GOSISDBHSA-N 445.401 4.552 0 40 IJAB Cc1ccccc1CN(C(=O)CSc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C 224112404 DOQXQQYSGBZQLH-SFHVURJKSA-N 433.017 4.930 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccccc1OC 224579484 QSXBJGOLVIFQRH-UHFFFAOYSA-N 434.492 4.884 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224758968 CFBQQPYFTYHAFI-IBGZPJMESA-N 442.987 4.893 0 40 IJAB Cc1cccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 226042593 FZBNCZOZNPIXRJ-UHFFFAOYSA-N 442.625 4.560 0 40 IJAB FC(F)(F)c1cc(Nc2ncnc3c2cnn3C2CCNCC2)cc(C(F)(F)F)c1 228932236 UHGLSMOFBCEPSN-UHFFFAOYSA-N 430.356 4.532 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C3CCC3)c3nccs3)CC2)cs1 257205581 AZTAZPRVTUWISD-BXWFABGCSA-N 431.627 4.707 0 40 IJAB Cc1nc(Nc2cccc(C3CCN(C(=O)Cn4cnc5ccccc54)CC3)n2)sc1C 257237773 HICWLIWNFRGMTM-UHFFFAOYSA-N 446.580 4.654 0 40 IJAB CC1(C)CC(CC(=O)N2CCO[C@@H](c3cccc(-c4cccc(F)c4)n3)C2)CC(C)(C)N1 257278304 OBSBJLUARCXENO-HSZRJFAPSA-N 439.575 4.735 0 40 IJAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc1 408646875 QQKOWVYOYOUBMK-UHFFFAOYSA-N 430.435 4.845 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408674426 ZULVPMWKNSILGV-GBOSRWDWSA-N 440.543 4.621 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccccc2)c(C)c1 409074545 VHBTZFIRJFCQMQ-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)c1 409153361 HUKVBNWBVAGLDS-PKOBYXMFSA-N 430.618 4.613 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1O 409340657 AMLXMESIOMUUOM-FYJGNVAPSA-N 448.500 4.619 0 40 IJAB CN(C/C=C/CN(C)Cc1ncc(-c2ccccc2)[nH]1)Cc1ncc(-c2ccccc2)[nH]1 677558451 TTWKIELIPYJAKO-MDZDMXLPSA-N 426.568 4.587 0 40 IJAB CC(C)n1c(CN2CCO[C@H](c3cccc(Nc4nccs4)n3)C2)nc2ccccc21 2037834393 AXDLKAOCCVCJEE-FQEVSTJZSA-N 434.569 4.786 0 40 IJAB Cc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5n[nH]cc5c3)C4)CCOCC2)cc1 2037846149 RQVKVTCDNNOBDM-DQEYMECFSA-N 443.591 4.932 0 40 IJAB COc1ccc(NC(=O)c2c(F)c(F)c(C(=O)Nc3ccc(OC)cc3)c(F)c2F)cc1 675754 QJCWMDPVPFCPRF-UHFFFAOYSA-N 448.372 4.765 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 843534 VZADEPCNSULOFT-JWQCQUIFSA-N 438.487 4.508 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1Cl 917271 NTPHFMVWYBDDGY-UHFFFAOYSA-N 429.977 4.737 0 40 IJAB Cc1cc(OCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)ccc1Cl 933803 SEJQTNSSGWHCFU-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 933933 NSMGQOSAMCFBEB-IBGZPJMESA-N 442.588 4.869 0 40 IJAB Cc1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c1 960015 CBMUBLNWCQISQA-UHFFFAOYSA-N 445.906 4.679 0 40 IJAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)ccc12 2147352 CHLOWAFVTYPIIG-NRFANRHFSA-N 437.492 4.835 0 40 IJAB biogenic CC(C)CNC(=O)c1c(N)n(-c2cc(Cl)ccc2Cl)c2nc3ccccc3nc12 2248979 STMYVAZWLWFKRC-UHFFFAOYSA-N 428.323 4.849 0 40 IJAB CCOC(=O)[C@](NC(=O)Nc1ccc(F)c(Cl)c1)(Oc1ccccc1)C(F)(F)F 2311906 FYVKPOGJZCBRBO-KRWDZBQOSA-N 434.773 4.501 0 40 IJAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(F)c(F)c1F 3217734 LJTQAPONDOVBND-UHFFFAOYSA-N 426.350 4.708 0 40 IJAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 6878431 OEDXENFGOIRVFT-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)c1 6965584 UEJDNWAPZMBVCA-UHFFFAOYSA-N 425.554 4.582 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccccc1SCC(=O)N1CCCC1 7000544 OUOVDHOJZVTYIC-UHFFFAOYSA-N 426.582 4.960 0 40 IJAB CC(=O)c1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)cc1 8753803 RIYJGIVJRQPDOH-UHFFFAOYSA-N 437.459 4.839 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)cc3cc(OC)c(OC)cc23)cc1 8915662 IAMSSUBBDFVPIQ-OAQYLSRUSA-N 435.520 4.832 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1 9126661 QKFMBTKVJVRZRB-UHFFFAOYSA-N 431.565 4.842 0 40 IJAB CN(C)CCCN(C(=O)c1cccc(F)c1)c1nc2ccc(Br)cc2s1 9151891 ZTAQCVZOIXBENN-UHFFFAOYSA-N 436.350 4.796 0 40 IJAB O=C(CCNc1ccccc1)OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 9220910 XXESXFXIGGDUAO-UHFFFAOYSA-N 449.576 4.601 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(C)cc1C)S2 9239620 KZXHVGWJMLBBRF-FCHUYYIVSA-N 435.597 4.808 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccccc1F 9308092 HWTJACYBKIFWKQ-UHFFFAOYSA-N 426.448 4.595 0 40 IJAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccco1 9357373 PHKMKMUYKOELEU-GOSISDBHSA-N 431.311 4.582 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1 9364126 LDMDVDCWOBFJKZ-UHFFFAOYSA-N 442.610 4.732 0 40 IJAB COc1ccc(CSc2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)s2)cc1 9442270 OUDGWNVDRFVYJW-CQSZACIVSA-N 443.619 4.909 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2CC(C)C)cc1 9582944 ZTOGMDVVHJTRBP-UHFFFAOYSA-N 438.553 4.543 0 40 IJAB COc1ccc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 9782556 RESCSCGHRJVJNS-ZCYQVOJMSA-N 430.504 4.827 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1c(Cl)cccc1Cl)S(C)(=O)=O 10332065 RPBWCYVUFXCGQP-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl 11399771 XFJXSLZPEGLCEW-UHFFFAOYSA-N 439.737 4.506 0 40 IJAB Cc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccc(NS(C)(=O)=O)c4)=NN23)c1 12080443 DVEVMWXPKKJDAV-VWNXMTODSA-N 433.533 4.609 0 40 IJAB Cc1cc(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)n(-c2ccccc2)n1 12546439 JVRFONPPPSDNQN-UHFFFAOYSA-N 443.576 4.976 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCc2ccccc2)c1 12615492 IUGLJXUEKVASLA-XMMPIXPASA-N 443.503 4.541 0 40 IJAB Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(CC(=O)N2[C@@H](C)CCC[C@@H]2C)CC1 12640252 JWPPTNGTWUKSGL-HOTGVXAUSA-N 436.522 4.790 0 40 IJAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)C(=O)Nc1cccc(F)c1 12647956 MYJSCJHPZLRBBQ-JXFKEZNVSA-N 425.529 4.988 0 40 IJAB O=C(CNc1cc(Cl)ccc1N1CCCCC1)Nc1cc(Cl)ccc1-n1cncn1 13126968 BDSLCZFJZLMNLM-UHFFFAOYSA-N 445.354 4.615 0 40 IJAB CSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 13556749 RHQPPXNBGPYEIR-UHFFFAOYSA-N 445.635 4.673 0 40 IJAB COc1ccc(OCc2nnc3n2N=C(c2ccccc2)[C@H](c2ccccc2)S3)cc1 15230395 MKZCJCBEJMLZCT-QHCPKHFHSA-N 428.517 4.965 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)COc1ccc(C)c(C)c1)CC2 16002576 WDHMTISFEINTGD-RUZDIDTESA-N 437.561 4.935 0 40 IJAB COc1cc2nc(/C(Cl)=C/c3ccc(F)c(Br)c3)[nH]c(=O)c2cc1OC 16385287 MSPNFISBCWKWNR-SDQBBNPISA-N 439.668 4.579 0 40 IJAB Cc1ccc(-c2cccc(C[C@]3(C(=O)NC(C)C)CCN(C(=O)c4cccnc4)C3)c2)cc1 19212595 LWXXUIUGUSPPLD-MUUNZHRXSA-N 441.575 4.657 0 40 IJAB CCc1c(C)sc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)c1C(=O)Nc1ccccc1 19632086 KZXSFHJRRITBNS-QIRNKGDASA-N 440.565 4.947 0 40 IJAB Cc1nc([C@]2(O)CCCN(CCc3ccccc3)CC2)sc1CCOc1ccccc1 19738738 AVQSDBIRBJCDLB-SANMLTNESA-N 436.621 4.989 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CC(=O)N2CC1CCCCC1 19739733 ZWSZZZQRALDBIK-JOCHJYFZSA-N 438.616 4.888 0 40 IJAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(C(=O)OC)cc2c1 20029967 PLLMALYCXHSIGW-UHFFFAOYSA-N 425.915 4.541 0 40 IJAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1)N1CCCCC1 20193758 NDHVJUXZTRQBEY-UHFFFAOYSA-N 432.549 4.844 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cccc(Cl)c4)ccc32)cc1 20889187 BRFUQQCLDABZBB-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB CCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1 21005743 SFVYCVSRZJCIAE-QHCPKHFHSA-N 429.451 4.870 0 40 IJAB CCOc1ccc(Oc2ccccc2NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1 25437398 ZYIYKWKAJDDAPY-SFHVURJKSA-N 434.492 4.962 0 40 IJAB COc1ccccc1N(Cc1nnc(-c2ccc(C)cc2)o1)S(=O)(=O)c1cccs1 31607879 CSZZHTAIHGYJHH-UHFFFAOYSA-N 441.534 4.511 0 40 IJAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N(C)Cc1nccn1C(F)F 32159642 XTBIMOXYHHZQAV-UHFFFAOYSA-N 442.297 4.589 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCC3)no2)cc1 32622810 NIEXGJZEZPDUFQ-QFIPXVFZSA-N 439.943 4.961 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(C)cc3)n2CC)cc1 32624420 OTVKEVSMTZANTJ-FCQUAONHSA-N 429.611 4.808 0 40 IJAB CCn1cc([C@H](C)NC(=O)c2cc(C3CC3)nc3c2c(C)nn3Cc2ccccc2)c(C)n1 36613345 DXCWLRWXPNLLRZ-INIZCTEOSA-N 442.567 4.681 0 40 IJAB Cn1ncc2c(C(=O)Nc3ccc(Br)cc3F)cc(-c3ccccc3)nc21 36616052 IFDRTXNAFKGUCV-UHFFFAOYSA-N 425.261 4.789 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)Cc3ccccc3)s2)cc1 39762516 OVPATQKOKGOXPX-UHFFFAOYSA-N 444.516 4.647 0 40 IJAB CCc1cc2oc(=O)cc(COC(=O)c3cncn3-c3ccc(F)cc3)c2cc1Cl 48252433 ITGCIOYMJRWUKT-UHFFFAOYSA-N 426.831 4.691 0 40 IJAB CC(C)(C)OC(=O)NC(C)(C)c1noc(CN2Cc3ccccc3[C@H](c3ccccc3)C2)n1 48299390 BASHCRZOUCZRRZ-NRFANRHFSA-N 448.567 4.977 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(F)c3)no2)c1 49001777 UUIHXHNYVQXFAO-UHFFFAOYSA-N 429.498 4.738 0 40 IJAB CCOc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccccc3)cc2)cn1 49422123 JTLLVBBEZBPNKQ-UHFFFAOYSA-N 440.503 4.835 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@H]2CCCN(CC(=O)NCc3ccccn3)C2)n1 72353965 UVDFPTCINADTNA-QFIPXVFZSA-N 448.998 4.525 0 40 IJAB COc1cccc([C@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c1 102706394 GCMPOJXQRBLRKU-PZUNEJSGSA-N 442.515 4.672 0 40 IJAB CCN1CC2=C(O[C@]3(O)CCN(CC)C[C@@H]3[C@H]2c2ccccc2)/C(=C/c2ccccc2)C1 105416232 PYWLMPHRWUDRKH-HYVWFLNHSA-N 430.592 4.504 0 40 IJAB CSc1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220250700 WSEFETSGCMAGOA-LLVKDONJSA-N 433.382 4.509 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220433048 HJNKHVCOGSIAQF-CYBMUJFWSA-N 443.396 4.911 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 223138264 SASUMMYAGMDAIJ-RBUKOAKNSA-N 428.548 4.660 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 223177298 LEEOJPIXODRLCO-RUZDIDTESA-N 448.994 4.967 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C 223434807 BXTJWKYHULGYKL-IBGZPJMESA-N 430.614 4.553 0 40 IJAB Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 223945830 KMXADQYJHFFOKN-UHFFFAOYSA-N 440.540 4.524 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CC1 224005445 JFEYOPFAUSBICB-GOTSBHOMSA-N 432.549 4.741 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc2c3c(cccc13)CC2 224103291 XDKQTKOBJFKRKH-UHFFFAOYSA-N 448.588 4.920 0 40 IJAB CN(c1ccc(C(=O)N2CCCc3ccccc32)c(Cl)c1)S(=O)(=O)c1ccccc1 224234595 CEIVOFNMRNFKKQ-UHFFFAOYSA-N 440.952 4.758 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224314307 NWTICPUMVNXFNP-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 224592357 FXRKAMJZZKISTN-QFIPXVFZSA-N 432.967 4.910 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)N[C@H]1CC(C)(C)Oc2ccccc21 224650157 JBQQGOQCLWUPCW-GYZZIOIESA-N 430.504 4.778 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224845575 PURIWIWPBBTIDO-SFHVURJKSA-N 445.003 4.960 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccccc2-c2ccccc2)cc1Br 224886317 YSCQLOCAKNWOMQ-UHFFFAOYSA-N 432.339 4.950 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(CC)cc1 225246553 HZEYPDSBNCSACS-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 225408341 MLOLPYGCPDAHIZ-VQTJNVASSA-N 442.625 4.651 0 40 IJAB CN(CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1)Cc1ccc(F)cc1 257239890 HRGJRAHKKPSPGV-HSZRJFAPSA-N 439.506 4.729 0 40 IJAB CNc1ncccc1CN1CCO[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 257281514 OPOKKPAIWNYYPJ-QFIPXVFZSA-N 442.485 4.701 0 40 IJAB O=C(N1CCC[C@@H]1c1ccnc(-c2ccccc2)n1)C1(Cc2ccccc2F)CCOCC1 257316955 VHRYNYVZOQIVDX-XMMPIXPASA-N 445.538 4.986 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 408545887 BBRVXBRFXHPQHX-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCCC1 408555520 GEYIZPNZSPNTHE-UHFFFAOYSA-N 440.487 4.831 0 40 IJAB COC(=O)c1c(NC(=O)CSCc2ccccc2Br)sc2c1CCC2 408575734 QALJVIIUABBBCP-UHFFFAOYSA-N 440.384 4.658 0 40 IJAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408638950 DSQGLOKLCJALHW-NSHDSACASA-N 425.685 4.542 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 408665951 QZJHYDUEWQFPJL-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(F)cc2)c1C 408698928 TWTQILBFMVAARV-UHFFFAOYSA-N 429.451 4.730 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cc(C)ccc3C)n2)c1 408699182 VGOGFWYPISCPPW-UHFFFAOYSA-N 446.482 4.960 0 40 IJAB COc1ccc(-c2c(-c3ccccc3)s/c(=N\S(=O)(=O)c3ccccc3)n2C)cc1 409197541 IFRFUSSPYVRRRX-VHXPQNKSSA-N 436.558 4.719 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CC[C@@H]4[C@@H]3[C@@H]4C(F)(F)F)nn2-c2ccccc2)cc1 673919361 PKJRVWICUOGTCT-IOMROCGXSA-N 427.426 4.571 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c(Br)c1 648717 TWBZMHBPZYDLPZ-UHFFFAOYSA-N 442.342 4.616 0 40 IJAB CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 829961 FDQPCPBGXPQJGM-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB O=C1/C(=C/c2cc(Br)ccc2F)SC(=S)N1c1cccc([N+](=O)[O-])c1 1147310 WAXDLRFQFMPUTA-AUWJEWJLSA-N 439.287 4.902 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(C)c(C)c3)c3nc4ccccc4nc23)cc1 1965138 BZTMTPJOIDNIFE-UHFFFAOYSA-N 442.544 4.914 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCCO4)cc1 2690533 WONSHVMFZXMATO-UHFFFAOYSA-N 443.474 4.754 0 40 IJAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1 2908623 OJVYSWIEENJHMI-UHFFFAOYSA-N 437.546 4.577 0 40 IJAB O=c1cc(CSc2nc(NCc3ccccc3)c3ccccc3n2)nc2ccccn12 2932989 RXSLRJNOONFDKU-UHFFFAOYSA-N 425.517 4.542 0 40 IJAB CCc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1 3548695 XSFKEAXQBQFBOA-UHFFFAOYSA-N 438.549 4.643 0 40 IJAB O=S1(=O)[C@@H](c2ccccc2)[C@H](N2CCCCC2)[C@@H]1[C@@H](c1ccccc1)N1CCCCC1 4973112 KJCFJAOAXVRAHX-RSYZFUPGSA-N 438.637 4.606 0 40 IJAB COc1cccc([C@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@H]2C)OCO4)c1OC 5956659 ZTDFKWAUUJWEMX-RKPBBICVSA-N 434.492 4.536 0 40 IJAB CCCOC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2 6156136 QBWZGJRQQICDTF-GFCCVEGCSA-N 427.975 4.894 0 40 IJAB Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1 8840687 PRSGUHXWSLMMMK-UHFFFAOYSA-N 440.952 4.929 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1Cc1cccnc1 8846044 YSOSWHZSTFTBSI-FQEVSTJZSA-N 447.288 4.696 0 40 IJAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 8942536 ZTZBHKUWBKQTAB-ZDUSSCGKSA-N 437.384 4.627 0 40 IJAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1F 9225680 MAIOFZLCLFYKFV-DEOSSOPVSA-N 436.483 4.753 0 40 IJAB O=C(Nc1ccccc1Cl)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238287 LLZQJIISQSTCHP-VQTJNVASSA-N 447.951 4.996 0 40 IJAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(C(C)C)cc2)NC(=O)N1 9443700 IDALMECQXWUHPW-IBGZPJMESA-N 428.330 4.839 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)c2ccc(OC)c(OC)c2)s1 9540669 NLSHYTCELWKCEA-UHFFFAOYSA-N 431.539 4.673 0 40 IJAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)C1 9671186 OEHHBFCZZKDJEX-HZPDHXFCSA-N 441.988 4.579 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnnn2Cc2ccccc2)c2ccccc2)c1 9883581 ZEVLLVYJEZRTMF-JOCHJYFZSA-N 429.549 4.810 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)c1ccc(F)cc1 9970702 IAFIEOBCZSQALL-UHFFFAOYSA-N 440.521 4.702 0 40 IJAB Cc1cc(C)cc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10330334 PNGMECTVQJRATA-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB Cc1ccccc1C(=O)NCC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 11521654 HIHGCXNIONZULG-UHFFFAOYSA-N 434.348 4.718 0 40 IJAB COc1cc(OC)c(C2=CCN(C(=O)c3cc4ccc(OC)cc4nc3C)CC2)c(OC)c1 11919029 QAZVVKLUTXHJQT-UHFFFAOYSA-N 448.519 4.507 0 40 IJAB COc1ccc(NC(=O)Cc2cnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1OC 12323150 ICFRLBFGRSABGT-UHFFFAOYSA-N 438.427 4.907 0 40 IJAB CC[C@H](NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(OC)cc1 12558040 GRHDUUINJHRIIC-FQEVSTJZSA-N 439.581 4.896 0 40 IJAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(CN2CCCC2)cc1 12558505 QTIJYZYHIGLHHO-UHFFFAOYSA-N 425.583 4.608 0 40 IJAB O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccc(CN2CCOCC2)cc1 12734790 QSRHSKIPZHOISK-UHFFFAOYSA-N 435.521 4.696 0 40 IJAB CCN(C(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1CC)CCCC3)c1ccccc1 13137906 OMZAOZQRBULFPZ-OAHLLOKOSA-N 441.622 4.890 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 13497766 QFOOWPYEOUTSQM-QHCPKHFHSA-N 437.540 4.658 0 40 IJAB CC(=O)c1ccc(N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1 14183482 RBAHETKXKCRBDR-UHFFFAOYSA-N 443.908 4.667 0 40 IJAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCC[C@@H]1c1cccs1 16336238 CNVHQDKBJDWTID-OAHLLOKOSA-N 434.587 4.807 0 40 IJAB CCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccccc1Cl 16611379 OARNUIAHYZHDAT-MRXNPFEDSA-N 442.781 4.941 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2c[nH]c3ccccc23)C1 19529129 PSPNPEGAJKLLJY-NDEPHWFRSA-N 438.575 4.801 0 40 IJAB Cc1nc(C2CCN(C(=O)c3ccccc3)CC2)ncc1C(=O)Nc1ccc(Cl)cc1 19763774 PBJWEQIQRIQECR-UHFFFAOYSA-N 434.927 4.711 0 40 IJAB CCOc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22275252 WSWJRTRXXWQUNK-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB COc1cccc(-c2nc(COC(=O)c3ccc(-c4nc(C)no4)cc3)cs2)c1OC 22829723 KPHJZHVQWJCFFP-UHFFFAOYSA-N 437.477 4.543 0 40 IJAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1nc(-c3cccs3)c(-c3cccs3)s1)CS2 23682283 YXPHDTQYUODABZ-NSPYISDASA-N 447.632 4.993 0 40 IJAB COc1ccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)C(C)(C)C)cc1 25338102 JBSBUJQCLHPVAN-UHFFFAOYSA-N 430.504 4.524 0 40 IJAB O=C(CCc1nc(-c2ccccc2)no1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 26391521 YTIQBEKWZLVHAS-UHFFFAOYSA-N 447.516 4.735 0 40 IJAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(Cl)cc2)cc1C 27019653 YJTNNOBOHHEDDP-JOCHJYFZSA-N 447.922 4.953 0 40 IJAB Clc1ccccc1-c1nc(CSc2nnc([C@@H]3COc4ccccc4O3)o2)no1 32754553 DBYZUTIRLHTQPG-HNNXBMFYSA-N 428.857 4.578 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc5c(C)cc(C)cc5n4c3=O)o2)cc1 33304474 GIATTXCBBBFBLM-BKUYFWCQSA-N 444.512 4.510 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCCCc4ccccc4)CC3)ncn2)cc1 33312008 DCIVSJFDFKZLMV-UHFFFAOYSA-N 444.579 4.797 0 40 IJAB O=C(O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 35529453 NTQQMWZNOTYXHU-RPWUZVMVSA-N 437.536 4.700 0 40 IJAB Cc1c(C(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)oc2c1C(=O)CC(C)(C)C2 58378266 IGQWBUBILUNJJT-UHFFFAOYSA-N 438.911 4.859 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NCc1ccc([C@H](C)O)cc1 58414768 PEHIPOONIKJTQB-HNNXBMFYSA-N 425.326 4.803 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)N(C[C@H]2CCOC2)C2CC2)c1 58431312 SDDAGNJOUCWUKM-OAHLLOKOSA-N 447.457 4.991 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1cc(F)cc(F)c1 72328271 HVVMXOVKNWVPBC-UHFFFAOYSA-N 447.463 4.595 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cn(C)c3ccccc23)C1 72352291 ZKQUTGFSZZOYFC-GOSISDBHSA-N 447.604 4.759 0 40 IJAB CC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC(C(=O)Nc4cccnc4)CC3)cc2C1 84169396 GNQPFBKHGQVKPU-GOSISDBHSA-N 425.598 4.785 0 40 IJAB O=C(CCc1c(Cl)cccc1Cl)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1 96099453 IMHXSIHLRKBNKO-UHFFFAOYSA-N 444.355 4.530 0 40 IJAB OCCCc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(Br)cc1)N2 100869040 KLAYNYOIQCPFBP-SFHVURJKSA-N 445.748 4.675 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 103718005 GVZQGDJDHPLULH-JTQLQIEISA-N 428.113 4.748 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 103718115 MPBVFUDUEUUYAA-JTQLQIEISA-N 428.113 4.748 0 40 IJAB Cc1cc(C)nc(N2CCC[C@@H](c3nc(N4CCC[C@@H](C)C4)ncc3-c3cccnc3)C2)n1 222014552 NNFRDDVFWNVDQJ-XMSQKQJNSA-N 443.599 4.566 0 40 IJAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 223281992 JENICTSPHPCPNX-RPBOFIJWSA-N 441.604 4.560 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223343734 PHAXVAVNGRPNEQ-AREMUKBSSA-N 430.548 4.882 0 40 IJAB COc1ccc(/C=C(/C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1 223840227 CIDWVAXQDBTCSV-ZDSQJECRSA-N 435.545 4.517 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)cc1 224114045 CAAXQVBMZLFFHS-OAQYLSRUSA-N 426.626 4.975 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224154986 ABKWBJLYSCEUJT-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1ccc(C(C)(C)C)cc1 224184032 XULWRRJVVVBFJZ-UHFFFAOYSA-N 432.520 4.923 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1N(C)S(=O)(=O)c1ccccc1 224299428 ZJRIPXQPNRYQON-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224789229 UXSLVDDXEUISGY-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)[nH]1 224944660 FSNQEKHGTJKAQP-RBUKOAKNSA-N 427.371 4.966 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cccc(F)c1 224955833 CNRFJYUHOJSUJQ-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB COC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)O)c3cccc(Cl)c3)ccc2s1 225231839 GOVXFPGBVJDYFL-OAHLLOKOSA-N 448.953 4.844 0 40 IJAB CCOC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c1C 225683494 WKPGTPWLHCTGFF-IBGZPJMESA-N 428.554 4.769 0 40 IJAB CN(CC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1)Cc1ccc(F)cc1 257238134 HJTFUNLBXIHVMM-QHCPKHFHSA-N 439.506 4.729 0 40 IJAB CCn1ccnc1CN1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12 257249588 JIZNZYSLULFAJU-IPJJNNNSSA-N 434.506 4.686 0 40 IJAB Cc1ccc(F)c(S(=O)(=O)N2CCC[C@H](c3ccc(Cc4cccc(F)c4)cn3)C2)c1 257297003 RFJDONFEXOAJCA-FQEVSTJZSA-N 442.531 4.827 0 40 IJAB COc1cccc(CN(CC(=O)O)C(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)c1 257320904 VZEFWHVJFKCCNT-UHFFFAOYSA-N 428.488 4.879 0 40 IJAB O=C(N1CCC[C@@H](Cc2cccc3cccnc23)C1)C1(c2ccccc2F)CCOCC1 257324034 WMWPCKBUHTYVFJ-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)cc1 260507332 JZJXWHXJOIHQDN-DEOSSOPVSA-N 434.561 4.628 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCCC1 408610714 VJWNRYYBCCALNH-UHFFFAOYSA-N 436.533 4.824 0 40 IJAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408924647 LBOUIPIXBNXMPA-MRXNPFEDSA-N 444.553 4.887 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)cc1C 409018365 UTRWVKKNNZWLAV-UHFFFAOYSA-N 425.554 4.910 0 40 IJAB COCCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O 409129675 RXUVTNFKPGKRCR-LDADJPATSA-N 448.338 4.711 0 40 IJAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cn(C(C)C)c3ccccc23)C1=O 409353634 OSMVRPXKBQYRCG-CIAFOILYSA-N 449.532 4.906 0 40 IJAB CCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(F)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264774 MBPINSCBDCWZCM-XMGTWHOFSA-N 430.472 4.621 0 40 IJAB O=C(N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)[C@H]1CCN(c2ccccc2Cl)C1 1527111463 MWIQXRZDVNIXOD-GJZGRUSLSA-N 438.786 4.868 0 40 IJAB CC(C)(C)OC(=O)N1CCC(Cc2cn3c(-c4ccc(F)cc4F)cnc3cn2)CC1 2037838319 CWSUGXDTMNXBNU-UHFFFAOYSA-N 428.483 4.864 0 40 IJAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(C)cc2OCC(=O)O)C1 2037873263 AOMQKYAMBBJLLT-XJUOHMSHSA-N 431.916 4.599 0 40 IJAB CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc([C@@H](C)CC)cc3)cc2)CC1 679708 FBGBQOZFLVIWBU-FQEVSTJZSA-N 437.584 4.666 0 40 IJAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc3ccccc23)NC(=O)N1 799828 BWLMSUKUBATOQT-FQEVSTJZSA-N 436.309 4.869 0 40 IJAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2)cc1OC 843555 ODDXTSDEFAPTLN-DQEYMECFSA-N 438.487 4.508 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 878561 KBTBFVOHVHLMOY-NRFANRHFSA-N 435.593 4.831 0 40 IJAB CCOC(=O)c1oc2cc(OC(=O)C(C)C)ccc2c(=O)c1-c1nc2ccccc2s1 1463822 GREBJUBLGJNHBA-UHFFFAOYSA-N 437.473 4.808 0 40 IJAB C[C@H](Sc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3)C(=O)Nc1ccccc1 1856254 QTKVEPVUVMSUCZ-NSHDSACASA-N 430.624 4.961 0 40 IJAB O=S(=O)(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc2cccnc12 2763475 BOVPXHFDWYNNRK-UHFFFAOYSA-N 440.528 4.566 0 40 IJAB CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1 3273373 CULOFPCIWOKFJL-UHFFFAOYSA-N 439.242 4.925 0 40 IJAB COc1cccc(NC(=O)[C@H](OC(=O)c2cnc(Cl)c(Cl)c2)c2ccccc2)c1 3299763 WKYAWXRCLOLFDO-GOSISDBHSA-N 431.275 4.934 0 40 IJAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1cccc(Cl)c1 3309360 VEQJMVQVKGFDEJ-XJKSGUPXSA-N 449.001 4.958 0 40 IJAB CC(=O)c1sc2nc(CSc3ncc(C(F)(F)F)cc3Cl)[nH]c(=O)c2c1C 3357373 HVBSZKNUJUNIGE-UHFFFAOYSA-N 433.864 4.855 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3)cc12 6244755 SWEPWNNYQAZNIJ-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccccc3)cc12 8439923 QBEBWLVKRWQKKY-UHFFFAOYSA-N 433.485 4.980 0 40 IJAB Cc1cn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4Cl)c3)nc2s1 8603793 XPJQPCMIMDFFNA-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3c(C)cccc3C)cs2)c1 8851108 NOBDSIVDQPFFPC-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1Cl 8904341 JAIOIVTVLUZBCD-UHFFFAOYSA-N 434.367 4.859 0 40 IJAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2c(OC)ccc4ccccc24)N3)C1 8921419 IVTARLNUXIQKSA-HXUWFJFHSA-N 437.521 4.853 0 40 IJAB COc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc3ccccc3c2)cc1 9130575 FSCPIIFZKWTHSB-UFHPHHKVSA-N 448.478 4.929 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1 9336497 UITMVULYAWKWTA-IBGZPJMESA-N 448.544 4.769 0 40 IJAB O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9465847 XZUYHPMNERLOIN-UHFFFAOYSA-N 431.561 4.706 0 40 IJAB COc1ccc(CN(C)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 9476729 MWRUHBBKUMXXML-LJQANCHMSA-N 425.579 4.628 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)c1oc2ccc(Br)cc2c1C 9632500 IUFFFBRHLOKDEK-UHFFFAOYSA-N 432.270 4.698 0 40 IJAB N#CCn1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c2ccccc21 9974110 YWPDQNSWFGAMLY-UHFFFAOYSA-N 446.466 4.748 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 9988686 JTEUAHBFYMLMDN-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB COc1ccc(SCCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 10219565 OQYFYKHVIRWRPQ-UHFFFAOYSA-N 430.551 4.957 0 40 IJAB C[C@H]1CCCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)C1 10541760 KVCSVWPZYWGZGM-QMHKHESXSA-N 428.985 4.986 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 11140009 LAIISQYWKJIJTM-FQEVSTJZSA-N 448.350 4.513 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)c4ccccn4)CC3)cc2N1 12182530 KJTSMFKMBJRNPM-ZWKOTPCHSA-N 435.494 4.632 0 40 IJAB CCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1nc2ccc(OCC)cc2[nH]1 12533645 CRYGOWPPZCAECL-UHFFFAOYSA-N 445.566 4.808 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 12782861 MZYXKUOFFDZUBH-UHFFFAOYSA-N 441.531 4.654 0 40 IJAB Cc1ccc([C@H](NC(=O)CSc2nnnn2C2CCCCC2)c2cccs2)cc1 12802025 YHGUTSXQJNMULF-FQEVSTJZSA-N 427.599 4.546 0 40 IJAB COc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(C)(C)O2 12875620 NLRXDGGZERNZDH-UHFFFAOYSA-N 434.467 4.791 0 40 IJAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 13000235 OGXHOBRDVZAVHV-UHFFFAOYSA-N 432.398 4.685 0 40 IJAB COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1Cl 13108780 LZUPAUOPJWERRH-KRWDZBQOSA-N 439.737 4.504 0 40 IJAB Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(C1CCN(Cc3ccccc3)CC1)CO2 13592594 BODKGNQYFPSGHB-UHFFFAOYSA-N 444.575 4.797 0 40 IJAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(C2CC(C)(C)NC(C)(C)C2)C4)cc1 13725763 SMKDFOJGZWDOBP-UHFFFAOYSA-N 448.563 4.930 0 40 IJAB biogenic O=C(Nc1ccccc1)C1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 14018011 YIIGRHNKUMXGOM-UHFFFAOYSA-N 444.560 4.502 0 40 IJAB COc1ccc(CN2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 15675644 KMBXTEPLEXLBNY-DEOSSOPVSA-N 437.503 4.921 0 40 IJAB biogenic,in-vitro COc1c(Cl)cc(Cl)cc1C(=O)Nc1ncc(I)cc1C 16283308 VTJALHMAMLWRJG-UHFFFAOYSA-N 437.064 4.562 0 40 IJAB CCOc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 18046741 BVWGGNMNALAHCY-VABKMULXSA-N 448.906 4.790 0 40 IJAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccc4F)C3)cc2N1 19446124 DGEYAEWXJIDKTL-DKSSEZFCSA-N 438.469 4.986 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4ccc(OC)s4)C3)noc2n1 19521994 QKKQOTMQYMBZDM-NSHDSACASA-N 439.459 4.894 0 40 IJAB COc1cc(OC)c(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cc1Cl 21840490 KCBCLOXUYQIMFH-UHFFFAOYSA-N 436.693 4.762 0 40 IJAB CCn1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)c(=O)c2cc(Cl)ccc21 22235014 KVFJAOWKUMPHDX-GFCCVEGCSA-N 433.733 4.928 0 40 IJAB O=C(c1cccs1)N1CCC[C@H](C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C1 25904832 JBBMDXJJWOIJAG-AVRDEDQJSA-N 436.602 4.836 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1C(=O)N1CCCCCC1 26119603 FGXKRCDVENLAOQ-UHFFFAOYSA-N 432.611 4.842 0 40 IJAB O=C(Nc1cccc(OCc2ccccn2)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 26246441 NGDITOBVDLZJES-IBGZPJMESA-N 449.938 4.805 0 40 IJAB CCOC(=O)c1c(CSc2nncn2-c2ccccc2OC)nc2ccccc2c1C 30620592 UROOPPWSPDEJJK-UHFFFAOYSA-N 434.521 4.602 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ncccc3C)nn1-c1ccc(F)cc1)C2 32097209 KKBNOKGWEXHIHZ-UHFFFAOYSA-N 444.466 4.556 0 40 IJAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1 32907292 VPQXRECOUUQAEE-GOSISDBHSA-N 434.561 4.997 0 40 IJAB O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ccc2[nH]c(C(F)(F)F)nc2c1 32934819 XRMNYOOAVJDOHE-UHFFFAOYSA-N 432.185 4.684 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)CSc2nnc(C[C@@H](C)c3ccccc3)o2)cc1 32957352 ZHLYQXDRALXIRS-MRXNPFEDSA-N 439.537 4.713 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c(C)c1 35429514 AWFSFHSOVCVUKT-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCCc4ccccc4)s3)c2C)cc1C 38654793 ORVDPGKUWGGGBO-UHFFFAOYSA-N 445.592 4.987 0 40 IJAB CN(C[C@H]1CCCN(c2nc(-c3cccnc3)nc3ccccc23)C1)C(=O)OC(C)(C)C 40158231 SXLYOYJZGZZJGK-GOSISDBHSA-N 433.556 4.775 0 40 IJAB COc1ccc(-c2cnc(SCC(=O)N3CCCCC3)n2-c2ccc(F)cc2)cc1 44087019 SGNOJWUOYCWPIQ-UHFFFAOYSA-N 425.529 4.792 0 40 IJAB COc1ccc(-c2noc(-c3ccc(SCC(=O)Nc4ccccc4C)nc3)n2)cc1 49405671 UOIVVWPNRJUTFF-UHFFFAOYSA-N 432.505 4.846 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)n[nH]2)c(OC)c1 57412885 ASAUJJVIQIHLEL-UHFFFAOYSA-N 429.476 4.925 0 40 IJAB CC(=O)N1CC[C@@H](c2c(C(=O)Nc3ncc(-c4ccccc4)n3C)sc3ccccc23)C1 72352635 AIVLUDWTFVUVQB-GOSISDBHSA-N 444.560 4.890 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)n1 96224337 XHTBASUDJSKUCR-INIZCTEOSA-N 431.945 4.516 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)N[C@@H](C)[C@H]4C[C@@H]5CC[C@@H]4C5)c23)c1C 101544029 KOWNOLZIVWITDV-PAYONLEZSA-N 433.556 4.847 0 40 IJAB O=C1C[C@@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 102338015 SXYXZAWLJIWZMD-LJQANCHMSA-N 447.844 4.530 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1O 214042310 CRBQBQLCXPMLFG-MHWRWJLKSA-N 434.311 4.790 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccccc1 216250224 TYRBGYGESPRHGV-OAQYLSRUSA-N 428.941 4.539 0 40 IJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 219389629 VPERHAZFIKBKFW-MOPGFXCFSA-N 426.003 4.882 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 222512186 WHZYUEITPMGASI-VQTJNVASSA-N 440.968 4.600 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 222718969 SDKCGXCUHHGWKP-OAHLLOKOSA-N 437.367 4.659 0 40 IJAB C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222839108 LGMFMGFENGZVGL-HXUWFJFHSA-N 434.967 4.659 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 222889202 YAQRDCNOGVIEDZ-KRWDZBQOSA-N 448.966 4.970 0 40 IJAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)o1 222947201 MLGSPLWINYVFRO-FCHUYYIVSA-N 435.549 4.757 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 223123369 DCCGBKWDOMOHCW-RBUKOAKNSA-N 436.527 4.690 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223447999 SCTDMBLUEORTFM-FQEVSTJZSA-N 436.930 4.883 0 40 IJAB COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 223554586 NNDBXWXOKHEJKZ-VWLOTQADSA-N 430.548 4.738 0 40 IJAB Cc1ccc(SCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224079565 PCZXPGCLBYVKGU-OAQYLSRUSA-N 438.637 4.996 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cc1C 224163560 DYHCTQUXJWFXSA-GOSISDBHSA-N 440.540 4.759 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 224325239 DDXYYQGBEWUJAQ-QFIPXVFZSA-N 428.960 4.585 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 224329893 AKLYAIJGPFZXFA-AREMUKBSSA-N 446.566 4.843 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 224642209 KRTSWKVUOKJVDM-SFHVURJKSA-N 428.960 4.585 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 224696458 BUMVKORBRZDNHZ-LJQANCHMSA-N 446.613 4.608 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@H](C)C(=O)NC1CCCCC1 224703001 OKWCKYBMGDLWAK-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224897050 LYZMMYONNDCNRH-HNNXBMFYSA-N 437.433 4.872 0 40 IJAB CCCC[C@H](CC)CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 225122313 SPJQSJBXUCMDQR-SWEXZPIWSA-N 444.597 4.869 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 225390362 RPPBVWABAATJCM-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB CCN(CC)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 225579529 FEFXBTPHVGZXQQ-UHFFFAOYSA-N 430.976 4.748 0 40 IJAB COc1ccc(CCNC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1 225831026 DJEVAGTUYDCEPH-UHFFFAOYSA-N 427.504 4.704 0 40 IJAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCCCc3ccccc3)n2)C1 225966603 YBUJEHMBZWRNEO-OAHLLOKOSA-N 437.535 4.651 0 40 IJAB COc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)cc1OC 408891404 QDOPLCWBZCDALZ-UHFFFAOYSA-N 449.326 4.961 0 40 IJAB Cc1ccc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)cc1C 409101894 XAWVSUGZYQLMCA-WJPUGNRLSA-N 426.479 4.594 0 40 IJAB O=C(O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 409134701 SWMQBNIDVHVSGI-NVMNQCDNSA-N 426.881 4.616 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c4ccccc34)C2=O)cc1 409150715 DKDRBRMOMRLATF-FYJGNVAPSA-N 448.500 4.532 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3cc(C)cc(C)c3)[C@@](O)(C(F)(F)F)[C@H]2C1 409360071 OQUOKIMIVIFHJF-NRJQMVOHSA-N 440.506 4.984 0 40 IJAB Cc1cc(Br)c2oc(C(=O)Nc3ccc(N4CCOCC4)c(C)c3)cc2c1 1583370341 JZVKNEURXAWBQC-UHFFFAOYSA-N 429.314 4.901 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)no1 670760 DMNRENXFDBASKG-UHFFFAOYSA-N 447.925 4.904 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cncc(Br)c1 896533 FNAPFMMWSKCVGJ-UHFFFAOYSA-N 439.132 4.982 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc2nc(NC(=O)c3cc(C)cc(C)c3)sc2c1 950380 ZCSRQOVUCUDDLA-UHFFFAOYSA-N 445.610 4.976 0 40 IJAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(OC)c(OC)c4)sc3n2)c1 1026495 DLJLEKJOJQGZDB-UHFFFAOYSA-N 435.505 4.824 0 40 IJAB Clc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(Br)cc34)CC2)c1 2212595 HRGCLRXPJWOWCU-UHFFFAOYSA-N 442.748 4.854 0 40 IJAB COc1ccc([C@H]2Nc3c(cc(OC)c(OC)c3OC)C(=O)N2c2ccc(C)cc2)cc1 2293638 DNDKYXXYVRCVEG-DEOSSOPVSA-N 434.492 4.801 0 40 IJAB CCc1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2311783 OCXUGEZSURKMNR-UHFFFAOYSA-N 435.531 4.691 0 40 IJAB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc(Cl)cc1 2470789 RCGKCACLWJTDPP-UHFFFAOYSA-N 429.929 4.912 0 40 IJAB COc1ccc(CN(C)Cn2nc(-c3cccnc3)n(-c3ccccc3C)c2=S)cc1 2653985 RBJFSAUHCVBXQZ-UHFFFAOYSA-N 431.565 4.872 0 40 IJAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CN(CC)CC 3296319 YVRMNXSAXGYCFP-UHFFFAOYSA-N 439.375 4.635 0 40 IJAB Cc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1C[C@H]1CCCO1 3297038 RWHSTYFHMUNCFV-OAHLLOKOSA-N 434.323 4.796 0 40 IJAB Cc1c(NC(=O)[C@H](C)Oc2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 3310270 WYHDOSGRKLLBQQ-IBGZPJMESA-N 443.503 4.683 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 3340438 UEVAHWXLIMFTHY-DEOSSOPVSA-N 434.561 4.709 0 40 IJAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 3434178 GJYXRGBIXMURLR-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CCCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=C3S[C@@H](CC)C(=O)N32)cc1 3637572 GJMFISPIIIYZSM-AZUAARDMSA-N 430.570 4.857 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1 6300677 MRMQZODRQCRGQW-DEOSSOPVSA-N 448.615 4.991 0 40 IJAB CC(C)c1ccc(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1 8707556 VPJBQZFJYFWFPR-GOSISDBHSA-N 446.580 4.546 0 40 IJAB Cc1cc(C)n2c(S[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2n1 8825178 SBRKHSXREPPAGP-SNVBAGLBSA-N 429.855 4.533 0 40 IJAB COc1cccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1 8845042 XMNZCGUYKXMOKD-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(OCc2cscn2)cc1 8900001 ZFRWQQWWHVFOMB-UHFFFAOYSA-N 445.548 4.959 0 40 IJAB COC(=O)c1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1 8916145 XKCUBMPHRUKEFG-UHFFFAOYSA-N 431.876 4.600 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1C 9245438 KLRJOYROWXXCMK-UHFFFAOYSA-N 436.581 4.949 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1c(F)cccc1F 9250420 BTIMQQVACAWJFZ-UHFFFAOYSA-N 442.487 4.903 0 40 IJAB COc1ccccc1/C=C/C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)cc1 9288820 VVKDJVRVTMIINY-JLHYYAGUSA-N 445.910 4.968 0 40 IJAB Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c1 9293497 OOAADACSUPZIMW-FGZHOGPDSA-N 431.858 4.678 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2ccc(SC)cc2)cc1 9440875 HUSOPNNAAMUOCI-UHFFFAOYSA-N 449.576 4.740 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)cn1 9631732 GZWNWXHXQIFGBW-UHFFFAOYSA-N 433.924 4.985 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9669936 FCGQXVXBZNJCCG-HZPDHXFCSA-N 441.988 4.864 0 40 IJAB COc1cc(CN(C)C(=O)c2ccc(-n3cccn3)cc2)ccc1OCc1ccccc1 9744869 CUYXNQHCBVFSBC-UHFFFAOYSA-N 427.504 4.732 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)o2)c1 12075521 SMIMFMJEFVYHDT-UHFFFAOYSA-N 430.873 4.750 0 40 IJAB COc1cc(C(=O)NCc2ccc(-c3nc(C(C)C)ncc3-c3cc(C)no3)cc2)ccn1 12159143 MZQGUVABFGUFRM-UHFFFAOYSA-N 443.507 4.564 0 40 IJAB CCOc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)cc1 12237553 NLWQDXXZGZYPPI-UHFFFAOYSA-N 436.475 4.504 0 40 IJAB CC(C)c1ccccc1-n1c(SC[C@H](O)COc2ccccc2)nnc1-c1cccnc1 12544152 XUCJUJJNBYAZJW-HXUWFJFHSA-N 446.576 4.985 0 40 IJAB Cc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)c1 12715999 JZHKULJAADZKID-JOCHJYFZSA-N 448.592 4.992 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccccc1C(F)(F)F 13038645 FBPGHURENDYIAV-UHFFFAOYSA-N 448.272 4.911 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccc(OC)c1 13718777 NUVRXSPXXFTHHA-UHFFFAOYSA-N 440.565 4.917 0 40 IJAB Cc1ccccc1C(=O)Nc1nnc(SCc2cc(=O)c3ccc(C)c(C)c3[nH]2)s1 15787069 NRWSGPGXLDJHGI-UHFFFAOYSA-N 436.562 4.849 0 40 IJAB CC[C@H](CO)NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 16611376 MMWCBORRRGIDDD-OAHLLOKOSA-N 428.754 4.551 0 40 IJAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)(C)C)n[nH]3)cc2N1 19574568 SUMWHGIBLWEVKT-ISTRZQFTSA-N 438.498 4.579 0 40 IJAB COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2c(C)nn(C(C)C)c2C)cc1 19713840 BBCULDAIZRZWNZ-RPBOFIJWSA-N 438.616 4.635 0 40 IJAB COc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4Cl)o3)o2)cc1 19929350 BRQYZGCTYZHAOF-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB C[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20043584 CFWCIBGBKODGNZ-MRXNPFEDSA-N 446.931 4.552 0 40 IJAB CC(C)C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccc1 20486982 RIGZJBYQTMXWSA-NRFANRHFSA-N 434.989 4.642 0 40 IJAB Cc1nc(N(C)c2ccccc2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 22245424 ZTVVKGYFRSLLEX-UHFFFAOYSA-N 426.973 4.835 0 40 IJAB O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)Nc1ccc2c(c1)OCCO2 23235509 WCYCQXRXRKEQTP-UHFFFAOYSA-N 435.427 4.858 0 40 IJAB CCCCN(CC)C(=O)c1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1 26504604 XNAZSAYICJVTJC-UHFFFAOYSA-N 438.568 4.644 0 40 IJAB O=C(CSc1nccn1Cc1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32572397 MFBZDUQISYTKFX-OAQYLSRUSA-N 449.576 4.549 0 40 IJAB COc1ccc([C@@H](CNC(=O)CCc2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1 32845772 LKWNARNFAVXCKO-JOCHJYFZSA-N 442.515 4.786 0 40 IJAB O=C1N=C(O)/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccco1 35202549 SLKHPOGUPGUJEQ-GZTJUZNOSA-N 429.354 4.591 0 40 IJAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1NC(=O)C(Cl)(Cl)Cl 39741444 WFDVQCWYJYXFKN-UHFFFAOYSA-N 441.727 4.766 0 40 IJAB O=C(NCc1cccnc1Oc1cccc(F)c1)c1cc(Cl)c2c(c1)OCCCO2 48300371 CLRBMDDZZRSMMD-UHFFFAOYSA-N 428.847 4.758 0 40 IJAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)C1 57488060 LBQROVNAZFHPFR-ZIAGYGMSSA-N 448.013 4.697 0 40 IJAB COc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 58645968 MUDDXHVTVBDCIG-ODCIPOBUSA-N 448.195 4.839 0 40 IJAB O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2ccc(Br)cc2)c(Cl)c1 59843139 GRXKYBCEUQVVRQ-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-] 64505009 AFHPJTCZXNTKMS-NWDGAFQWSA-N 441.267 4.548 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1 72372746 IDFPLCPUEQEECQ-SFHVURJKSA-N 440.573 4.701 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)CN[C@H](c1ccc(CC(C)C)cc1)C(C)C 84185772 WXGZUJXABIOVMJ-DEOSSOPVSA-N 430.614 4.522 0 40 IJAB COc1ccc([C@H]2CC(c3cccc(C)c3)=NN2S(=O)(=O)c2ccccc2)cc1OC 89669252 FEEAWBGEJYOPLG-JOCHJYFZSA-N 436.533 4.552 0 40 IJAB Cc1cc(Br)cc(I)c1NC(=O)N1C[C@H]2CCC[C@@H]2C1 96013047 WGFKIMCTANJRTM-GHMZBOCLSA-N 449.130 4.626 0 40 IJAB Cc1ccc(NC(=O)N2CCC3(CC2)C[C@@H](CC(=O)NC2CC2)c2ccccc2O3)cc1 96079991 LKMORSAJSTWYCD-LJQANCHMSA-N 433.552 4.597 0 40 IJAB Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(C)c2oc1=O 100765793 IRJCEXLTHBXXSW-HDICACEKSA-N 443.540 4.955 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1cccc(Cl)c1 102343947 MQPCKZSOBXSWJZ-PYTWLRIVSA-N 445.924 4.625 0 40 IJAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1 108073580 QLOABINPGNOVKD-DHZHZOJOSA-N 433.364 4.744 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222446118 YMDGBMIQEVBBCO-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1NC(C)=O 222960582 VMHBUQHXKZTSQS-QHCPKHFHSA-N 440.590 4.743 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 223457312 MBXAKGFAFNMDQY-FQEVSTJZSA-N 448.563 4.561 0 40 IJAB COc1cc2c(cc1S(=O)(=O)Nc1nnc(SCc3ccccc3)s1)CCCC2 223797290 PEGGDYUJYVRETD-UHFFFAOYSA-N 447.607 4.519 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 224046482 ZSKRDZLMZMTYOO-KRWDZBQOSA-N 449.016 4.774 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1 224560913 IHGANOFFVRGKOH-RPWUZVMVSA-N 441.560 4.512 0 40 IJAB CC(C)CSc1nnc(NC(=O)COc2ccc(Cl)cc2Br)s1 224861126 VSYRPLALJSEJJI-UHFFFAOYSA-N 436.784 4.720 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225035228 DKNKZPGWRCBAGW-XMMPIXPASA-N 436.596 4.939 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225364072 MXJRDKFEOZSBAX-QFIPXVFZSA-N 428.598 4.511 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225568066 MBOAIEDYWHEPGS-AREMUKBSSA-N 428.576 4.540 0 40 IJAB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]1 255931970 NESMQEPZXMGTPR-UHFFFAOYSA-N 442.850 4.883 0 40 IJAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4scnc4C)CC3)C[C@@H]1C(C)(C)O2 257266443 MDAPPLFREVQYHB-AZUAARDMSA-N 442.581 4.631 0 40 IJAB Cc1nc2cc([C@H]3CCCN3CC3CCCCC3)nn2c(C)c1CCC(=O)N1CCCC1 257330718 XPPUJMIOJXXUEF-XMMPIXPASA-N 437.632 4.618 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260928835 KYUDNLVYLBPDOS-OFNKIYASSA-N 430.614 4.651 0 40 IJAB CCc1ccc(N2C(=O)/C(=C/c3cccc4ccccc34)N(CC(=O)OC)C2=S)cc1 409061299 CSGKDXQHSXBBSM-JCMHNJIXSA-N 430.529 4.550 0 40 IJAB CC[C@@H]1CCC2=NN(C(=O)CSCc3ccccc3Cl)[C@@](O)(C(F)(F)F)[C@@H]2C1 409178756 OHPVHXMDCBHDOW-DFHBCGBQSA-N 434.911 4.849 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 409301426 FNZPQUOKVZRQGD-UHFFFAOYSA-N 434.923 4.937 0 40 IJAB O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1C[C@H](c2ccccc2)[C@H]2CCC[C@@H]21 566360065 GRSJSCCMZCQEDP-SMIHKQSGSA-N 441.575 4.952 0 40 IJAB Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)NC2)CC1 643564822 IGYURBHTDBKHCQ-OAQYLSRUSA-N 434.580 4.528 0 40 IJAB CC(C)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 628005 VZZGQWJPPTYKDJ-UHFFFAOYSA-N 448.894 4.887 0 40 IJAB FC(F)(F)c1c(-c2nnnn2-c2ccc(Cl)cc2)cnn1-c1ccc(Cl)cc1 721389 SVCMBFSEBSPGGZ-UHFFFAOYSA-N 425.201 4.841 0 40 IJAB O=C(Nc1cccc(NC(=O)c2ccccc2I)c1)c1ccccc1 809224 AUCKEXIQBYZOAL-UHFFFAOYSA-N 442.256 4.796 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4cccs4)no3)C2)cc1 1364371 GASXLVJZEJDDRQ-HNNXBMFYSA-N 431.583 4.664 0 40 IJAB CCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cc(C)c(C)cc3C)cc12 2497238 IPCUSMPVHRENIA-UHFFFAOYSA-N 443.521 4.585 0 40 IJAB CCCc1ccc(C(=O)[C@H](C)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 2644425 GOUXTCHTKMCSQL-IBGZPJMESA-N 426.516 4.706 0 40 IJAB Cc1ccc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3cc4c(cc3c2=O)OCO4)cc1 2689900 NFDXQMGTVRYLML-UHFFFAOYSA-N 431.875 4.971 0 40 IJAB O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 5496794 MCDFFPDKTCJLDL-UHFFFAOYSA-N 426.645 4.822 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@@H]1CCSc2ccccc21 8825985 CUBUDIISXNTEJV-MJGOQNOKSA-N 447.398 4.557 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc21 9167485 JMYRXSBTDJPFAT-UHFFFAOYSA-N 444.597 4.883 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nnc2-c2ccncc2)cc1 9285365 JOXSWMRZTUMBJG-NPPFBWRTSA-N 449.624 4.925 0 40 IJAB CCOc1cc(Br)c(CSc2nnc(-c3ccncc3)n2C)cc1OCC 9464169 JIVPCLBUKZAEAU-UHFFFAOYSA-N 449.374 4.729 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9507394 LVBCDNIDHYPJRE-QGZVFWFLSA-N 430.533 4.656 0 40 IJAB CC(C)N(C(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1)C(C)C 9562783 WDLPTBFTVYURKR-UHFFFAOYSA-N 442.654 4.911 0 40 IJAB Cc1cccc(Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc4c(cc32)OCO4)c1 9610769 ZJJSBFZXLKMAEG-UHFFFAOYSA-N 431.875 4.971 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl 9632685 KLUOWWYBZCKVDO-UHFFFAOYSA-N 446.334 4.959 0 40 IJAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9666391 QMRRMLSJTHGUCS-LLVKDONJSA-N 435.525 4.526 0 40 IJAB CCCCn1nnnc1CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 9864029 MCTZIALNIGZRJF-UHFFFAOYSA-N 439.976 4.726 0 40 IJAB COc1ccc(OC)c(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1 9876749 YFUQJDSKKIBZRS-UHFFFAOYSA-N 426.369 4.530 0 40 IJAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1cccs1)Nc1ccccc1 9934118 AIMMIJKMRYWMOH-IBGZPJMESA-N 439.924 4.768 0 40 IJAB COc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10333625 CCWGZOCGIKEMFF-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2cccs2)NC(=S)N1c1ccc(C)c(F)c1 11560005 VLEVTWLULOKVPA-LJQANCHMSA-N 442.541 4.841 0 40 IJAB COC(=O)c1ccc(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccccc2F)cc1 12569396 JFZSQACKGYISRC-UHFFFAOYSA-N 447.915 4.657 0 40 IJAB COc1cc(C(=O)OC[C@@H]2CCCN3C[C@@H](C4CCCCC4)C[C@@H]23)cc(OC)c1OC 12660279 DQQSJVFAXXWRKE-JBACZVJFSA-N 431.573 4.550 0 40 IJAB biogenic O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(C(F)(F)F)c1 13095776 GDBXHVVNRYUMON-UHFFFAOYSA-N 426.460 4.522 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 14155495 BSUXXOPONAEQEN-OQLLNIDSSA-N 436.533 4.765 0 40 IJAB O=C(Nc1cccc2cccnc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 14517767 PFCYALQCFUDKCZ-UHFFFAOYSA-N 443.956 4.705 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C 16035476 LVLYSEFDFDAHTR-LPHOPBHVSA-N 437.569 4.831 0 40 IJAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 16750103 BLGTWQMYSXDOPF-QHCPKHFHSA-N 427.456 4.777 0 40 IJAB Cc1cc2c(cc1CN1CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC1)OCO2 19125541 BGPGOBRUGUYROL-UHFFFAOYSA-N 445.567 4.776 0 40 IJAB COC[C@@H](C)N(Cc1cccc(C)c1)C(=O)c1cc(-c2ccncc2)c2cnccc2n1 19234903 LTFCAMMIMLVXMP-LJQANCHMSA-N 426.520 4.678 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC=CCC2)C1 19448733 ZSVUXXMEOFYKOD-DWACAAAGSA-N 445.607 4.781 0 40 IJAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O 19634425 DFRXIRKILPCCHZ-RTBURBONSA-N 441.549 4.901 0 40 IJAB Cc1c(C(=O)N2CCC[C@@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)cnn1C 19688300 VDLBUKJFYBFVLP-LJQANCHMSA-N 442.485 4.753 0 40 IJAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)C2)n1 19695088 KRWJFJNKZUKURY-MRXNPFEDSA-N 447.489 4.599 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@H]2CCN(Cc3cccc(Cl)c3)C2)nc1C 19766097 JLDARVOCRIIFQW-SFHVURJKSA-N 436.943 4.689 0 40 IJAB Cc1ccc([C@H]2Cc3cc(C(=O)Nc4ccc5oc(=O)ccc5c4)ccc3C(=O)O2)cc1 19810074 ZQAXHVYMVVIQDD-HSZRJFAPSA-N 425.440 4.808 0 40 IJAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)sc2c1 20412425 GXWCIOBNTQNVNX-UHFFFAOYSA-N 440.333 4.517 0 40 IJAB COc1cc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)ccc1OC(F)F 20988089 FRWWTSKXSMVIJD-XYOKQWHBSA-N 438.352 4.970 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc(C)c(C)c1 22374639 IFNVOMUFHDXDGO-QFIPXVFZSA-N 430.614 4.634 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 22427875 XTJSBLXJBCTENF-UHFFFAOYSA-N 440.590 4.941 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1C(=O)N1CCC(C)CC1 26118175 FSHCVODTTCGHIL-UHFFFAOYSA-N 432.611 4.698 0 40 IJAB CCCOc1ccc(-c2nsc(NC(=O)COc3ccc(Cl)cc3)n2)cc1OC 28287577 OCEMHBFDKNNHCZ-UHFFFAOYSA-N 433.917 4.673 0 40 IJAB C[C@H]1CCc2[nH]c3c(C(=O)NCc4cccc(NC(=O)c5cccnc5)c4)cccc3c2C1 30871448 NEQHIZWGBNHJOD-KRWDZBQOSA-N 438.531 4.870 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCc1cc(=O)c2cccc(C)c2[nH]1 33064320 FJWGAUKUHUBJMO-UHFFFAOYSA-N 440.956 4.973 0 40 IJAB O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1ccc(Br)cc1 33714707 KPXRWFSESFYIJL-UHFFFAOYSA-N 440.293 4.824 0 40 IJAB O=C(NCCCN1CCCCCC1=O)c1ccccc1CSc1nc2ccccc2o1 36717815 NMVBKSOAFZDPKS-UHFFFAOYSA-N 437.565 4.643 0 40 IJAB CCN(CC)C[C@@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1ccccc1 40043373 FUACRXDGDMTJQJ-HXUWFJFHSA-N 427.495 4.752 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1 56945234 QRMVIYOEBMRMHD-OAQYLSRUSA-N 443.469 4.592 0 40 IJAB O=C(NCCOc1ccccc1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 59417419 ORSXRPQLXICMBC-UHFFFAOYSA-N 428.410 4.506 0 40 IJAB COc1ccccc1Nc1ncccc1C(=O)Nc1ccc2nc(NC(C)=O)sc2c1 71821249 RMJQDDFNCGILQD-UHFFFAOYSA-N 433.493 4.654 0 40 IJAB CN(Cc1ccccc1)C[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 82048347 KFRJJKIFLVUUAD-FQEVSTJZSA-N 441.568 4.755 0 40 IJAB O=C(Nc1nc(-c2ccccc2)c(Br)s1)c1cc(-c2cccnc2)on1 89851078 FMIJXAQOKLBVCB-UHFFFAOYSA-N 427.283 4.875 0 40 IJAB COc1cccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(O)=C32)c1OC 102835092 OLDGUXXTAJSRNM-XCLFUZPHSA-N 436.443 4.855 0 40 IJAB Cn1/c(=N\C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)sc2ccccc21 104992793 SYVHJYQNQIVLRN-BSYVCWPDSA-N 427.938 4.948 0 40 IJAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 108858543 YXSWDKBKANUSDC-QUJKESNLSA-N 440.927 4.980 0 40 IJAB Cc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 215216491 LOCBDKBNYJOXHK-MHWRWJLKSA-N 435.286 4.836 0 40 IJAB O=C(CSC(=S)N1CCc2ccccc2C1)Nc1ccccc1OC(F)(F)F 215752852 AQPIEDVDHOKFET-UHFFFAOYSA-N 426.485 4.600 0 40 IJAB CC[C@H](C(=O)NCCC1=CCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220694701 JSFZXMFBQVKALW-GOSISDBHSA-N 433.401 4.545 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223370463 NOWAYLBVWJYWHF-SFHVURJKSA-N 427.759 4.743 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 223413206 CPLZELVHYLQKOW-NRFANRHFSA-N 449.016 4.774 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223770223 OIIQXFFXDIXENB-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224028635 RJVIWXUZBJRKNF-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CN(c1ccc(Cl)c(C(=O)NCc2ccccc2Cl)c1)S(=O)(=O)c1ccccc1 224333929 HRIGGQWWUHYPHQ-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224676844 MRARNJHLLYTKQZ-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)c(OC)c1 224802190 ZMTMFZNNFAZUGV-FCHUYYIVSA-N 436.581 4.832 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 225033856 BXCTYFVJGCAHTL-QGZVFWFLSA-N 437.005 4.634 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 225254529 WEMVAFWGBGXOBT-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 225375691 ZVLVHDGKPOQZLV-ROUUACIJSA-N 430.976 4.613 0 40 IJAB O=C(Nc1ccc(OCCN2CCOCC2)cc1)C1(c2ccccc2Cl)CCCC1 225526002 WLXZCRQPGLKTTB-UHFFFAOYSA-N 428.960 4.502 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1sccc1C 225679535 RDEYHVMPBXXYIL-SFTDATJTSA-N 436.606 4.761 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C(C)C 225690623 QXZQCFNRACIFNU-RPWUZVMVSA-N 447.608 4.774 0 40 IJAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1ccc(Cl)cc1Cl 225739651 SEXBFVTYWPKKTO-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)cc1 257267116 MGARIDXFWLHLGR-NRFANRHFSA-N 426.900 4.670 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257268391 MLMATASRFWNTAD-NRFANRHFSA-N 438.499 4.854 0 40 IJAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5cc(OC)ccc5[nH]4)C3)o2)cc1 257340733 ZHIJLGTUEMYXOI-GOSISDBHSA-N 445.519 4.784 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O 408671687 KZMSBLNWIXEAOO-UHFFFAOYSA-N 442.471 4.563 0 40 IJAB c1ccc2c(c1)OCC[C@@]21C[C@@H]1c1nc(Cc2ccc(OCc3ccncc3)cc2)no1 680703498 XHKNJBJHLWZYRP-ATIYNZHBSA-N 425.488 4.842 0 40 IJAB Cc1ccc2nc(COC(=O)[C@@H](Oc3ccc(Cl)cc3C)c3ccccc3)cc(=O)n2c1 1124891120 ZEUOHYLGUKYGHS-DEOSSOPVSA-N 448.906 4.828 0 40 IJAB O=C(Oc1ccc(NC(=O)c2cc3c(cc2Br)OCO3)cc1)c1ccccc1 1559756 CLKVRUDWWJDPCM-UHFFFAOYSA-N 440.249 4.649 0 40 IJAB Cc1ccc(C)c(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1 2337096 CRFDADWSUVDZRQ-UHFFFAOYSA-N 427.533 4.764 0 40 IJAB CC(C)Cc1nc2sc3c(NCCCN(C)C)ncnc3c2c2c1COC(C)(C)C2 2407658 FYSBATYMCUFMDL-UHFFFAOYSA-N 427.618 4.653 0 40 IJAB O=C(Nc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2532771 MECRXCRYVIQUFC-UHFFFAOYSA-N 444.251 4.949 0 40 IJAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1O 3271561 GXSKPJZAADQJEG-DFVUYQKZSA-N 444.698 4.945 0 40 IJAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 8721419 RFDNLDRVPIUBKM-UHFFFAOYSA-N 449.967 4.733 0 40 IJAB CCN(CC(=O)NCc1cccs1)c1ncnc2scc(-c3ccc(F)cc3)c12 9056140 XGXNRXMTVPMLKM-UHFFFAOYSA-N 426.542 4.702 0 40 IJAB O=C(N/C(C(=O)N1CCCCC1)=C(\Sc1ccccn1)c1ccccc1)c1ccccc1 9145004 OXUXGZHZVYMYBG-VHXPQNKSSA-N 443.572 4.985 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cccnc4s3)c2C)cc1F 9403978 SJORALIZLREWGG-UHFFFAOYSA-N 429.498 4.615 0 40 IJAB CCc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)n2)cc1 9478246 HVCHBPINYYRVIX-UHFFFAOYSA-N 425.583 4.907 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc(Nc2ccccc2)c2ccccc2n1 9593271 LIBUJDHPQPIDDI-INIZCTEOSA-N 432.553 4.843 0 40 IJAB CCOc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)o2)cc1 9602398 NBFKNGVUEVWVOF-MRXNPFEDSA-N 437.565 4.984 0 40 IJAB O=C(/C=C/c1ccc2ccccc2n1)OCc1nnc(-c2ccccc2Br)o1 9635350 KTCSTFPBBLPDKS-VAWYXSNFSA-N 436.265 4.804 0 40 IJAB COc1ccc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 9782554 RESCSCGHRJVJNS-UKILVPOCSA-N 430.504 4.827 0 40 IJAB CCCS(=O)(=O)c1c(Nc2ccc(OCC)cc2)sc(C(=O)c2ccccc2)c1N 9824800 HRQGGPXMXQVYAN-UHFFFAOYSA-N 444.578 4.887 0 40 IJAB CCOC(=O)c1ccc2nc(NC(=O)C3=C(c4ccccc4)SCCO3)sc2c1 12390651 NYKDDAHPNYFGBU-UHFFFAOYSA-N 426.519 4.544 0 40 IJAB Cc1ccc2cc(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1C 12703859 GYEUXXSYQMEKDQ-UHFFFAOYSA-N 440.975 4.784 0 40 IJAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1OC 12793453 FXTDTGFKDVCWOU-AIADIJKESA-N 443.927 4.895 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CC[C@@H]1Cc2ccccc2NC1=O)c1ccccc1 12820987 LONBEWPPBNICRX-WIYYLYMNSA-N 441.531 4.707 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2sccc2C)cc1C 12869350 PMYYOECDGBXIMO-SFHVURJKSA-N 442.610 4.828 0 40 IJAB O=C(COc1cccc(Br)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12909185 UTZCMFOMJLKPDI-CQSZACIVSA-N 431.355 4.844 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1 13102866 PNLVXLASKWFLJT-UHFFFAOYSA-N 440.500 4.882 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CCCc5ccccc54)c(=O)c23)s1 13113196 XNJPYHZDIZFTJF-SFHVURJKSA-N 435.574 4.689 0 40 IJAB O=C(CCOc1ccccc1F)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 14502754 KNTGMSORFIQSDR-UHFFFAOYSA-N 429.495 4.823 0 40 IJAB Cc1nc(Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)nc2c(C)cccc12 14608245 APXYJZZNBMTYLJ-UHFFFAOYSA-N 446.561 4.976 0 40 IJAB COc1ccc([C@@H]2CCCN2CCS(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)c1 15518880 VDHWYTIXULXMMQ-SFHVURJKSA-N 444.380 4.621 0 40 IJAB CC1(C)Cc2cccc(OCc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)c2O1 15881101 NGNXLUBTYNGOGI-UHFFFAOYSA-N 442.559 4.942 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1csc(-c2ccsc2)n1 16110782 SAVQGYOBHHFBSP-UHFFFAOYSA-N 440.377 4.818 0 40 IJAB CCCn1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2cc(Cl)ccc21 16982289 YJICQBQOAUMOFA-CYBMUJFWSA-N 428.945 4.566 0 40 IJAB Cc1ccc(-c2nn(CC(=O)N(C)Cn3ccc(C)n3)c(-c3ccc(C)cc3)c2C)cc1 17095540 SXORHUQXUMCALL-UHFFFAOYSA-N 427.552 4.763 0 40 IJAB O=C(Cc1ccccc1)N[C@H](c1ccccn1)C1CCN(Cc2ccc(F)c(F)c2)CC1 19370409 ZYXWUYHGGWRYPU-SANMLTNESA-N 435.518 4.672 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)Cc2ccc(OC)c(F)c2)n1 19525529 UKXRYTJRFPQTOZ-JOCHJYFZSA-N 448.542 4.935 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)s1 19560400 CFAGXNYYFBBKLD-ZDUSSCGKSA-N 438.475 4.572 0 40 IJAB Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2-c2ccccc2)C1 19858252 STPYFQOEBSKAJN-JOCHJYFZSA-N 448.588 4.843 0 40 IJAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 19860462 PZFVHCZZZYAYDQ-FQEVSTJZSA-N 449.016 4.863 0 40 IJAB Cc1nn2c(nnc3c(=O)n(-c4ccc(F)c(Cl)c4)ccc32)c1-c1cccc(Cl)c1 19962790 SQPKNHZLIILHSC-UHFFFAOYSA-N 440.265 4.850 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)Sc2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)c1 23042842 ZLHUOJHCWNIRLP-CYBMUJFWSA-N 439.928 4.602 0 40 IJAB CC(=O)Nc1cccc(-n2c(SCC(=O)c3ccc(Cl)s3)nnc2C2CC2)c1 26132920 KQLBKKAGLHAAGI-UHFFFAOYSA-N 432.958 4.793 0 40 IJAB CC(=O)c1sc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)nc1C 27756720 ALHHGGVIUUIZSI-UHFFFAOYSA-N 425.348 4.866 0 40 IJAB O=c1cc(CSCc2coc(-c3cccc(F)c3)n2)nc2ccc(Br)cn12 28907396 QLNIPNFNHBTLAW-UHFFFAOYSA-N 446.301 4.685 0 40 IJAB COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1NC(=O)c1cccc(F)c1 32931488 LZAYMBUSFPSQRK-UHFFFAOYSA-N 426.469 4.750 0 40 IJAB COc1ccccc1NC(=O)C[C@@H]1C(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)c2nc3ccccc3n21 39964077 AWIKYMLKYWIXID-VTAPXXACSA-N 446.551 4.786 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 46078805 BPYKMXLSBNRPAU-UHFFFAOYSA-N 448.906 4.972 0 40 IJAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc2nsnc2c1 57315949 ZPGOHOFHQIHHCF-UHFFFAOYSA-N 449.492 4.765 0 40 IJAB O=c1c2ccccc2c(-c2nc(-c3ccc4c(c3)OCO4)no2)cn1-c1ccc(F)cc1 67245360 JLQGIPXGCCZNBL-UHFFFAOYSA-N 427.391 4.576 0 40 IJAB CC(=O)N1CCc2cc(C(=O)N3C[C@H](C)CN(Cc4ccccc4)c4ccccc43)ccc21 72297031 AFUWKQTYMODCBN-HXUWFJFHSA-N 439.559 4.899 0 40 IJAB O=C(CCc1ccc(F)cc1)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 72371786 VATGDEMFVQAOOU-SFHVURJKSA-N 441.934 4.772 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)C[C@H](C)n4cccn4)C3)noc2n1 72390257 FCCMXIQGTGYCCH-LSDHHAIUSA-N 449.477 4.919 0 40 IJAB O=C(c1ccc(-c2cccs2)cc1)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1 96103472 KYERILPOPAOOHD-IBGZPJMESA-N 431.966 4.757 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cs1)c1ccccc1F 96935628 KWOHVXCWMNJXKE-LICLKQGHSA-N 441.871 4.965 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](N)[C@]3(C)[C@H]1[C@@H]2C 122615778 IRWYOEWZLBXEDZ-INLZYPDISA-N 431.661 4.731 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1 216585132 BLBRXZKSMKNORF-PTUXOGIPSA-N 429.520 4.660 0 40 IJAB O=C(NCCCN1CCCc2ccccc21)C1CCN(Cc2c(F)cccc2Cl)CC1 219423882 LIBSIHZSVAAFTL-UHFFFAOYSA-N 443.994 4.650 0 40 IJAB CSc1cccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220432156 QRPJETBZHFCZGT-NSHDSACASA-N 433.382 4.509 0 40 IJAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222753466 JODPPLGKLZNGLO-AREMUKBSSA-N 446.566 4.781 0 40 IJAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 222991553 AKRUNRGAUQQYJU-FGZHOGPDSA-N 435.549 4.901 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 223131855 SMXWSFCMWFFHJR-RUZDIDTESA-N 446.616 4.863 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccc(C)cc3C)ccc2C)cc1 224322348 NTPCVKIHZXMPTP-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(Br)cc1 224733134 ZBBCKWGBSILYPT-UHFFFAOYSA-N 433.165 4.735 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 224945855 XJZVQZXEQRBHTJ-INIZCTEOSA-N 437.367 4.624 0 40 IJAB CCc1ccc([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 225033894 BXCTYFVJGCAHTL-KRWDZBQOSA-N 437.005 4.634 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(F)cc1 225065461 SHOJLSSIIBVNHW-DEOSSOPVSA-N 440.559 4.769 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225422768 HNCGOFXKHWFVJI-RBUKOAKNSA-N 447.044 4.948 0 40 IJAB COC(=O)c1cc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)ccc1Cl 225683154 UDPYIJPBPJFFPJ-QGZVFWFLSA-N 434.945 4.724 0 40 IJAB Nc1nc2c(Br)cc(NC(=O)c3cccc(Br)c3)cc2s1 226310452 ZEOZCNWFWBTDGM-UHFFFAOYSA-N 427.121 4.656 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)CCCc4cn[nH]c4)C[C@@H]3C[C@@H]21 257247533 IZJZGGFPABMWRU-VHTOSUDKSA-N 443.975 4.552 0 40 IJAB COc1cc(CCC(=O)N2CCC[C@H](c3cc(Nc4cccc(F)c4)cc(C)n3)C2)on1 257344919 ZZFWAJFJJWHKQB-KRWDZBQOSA-N 438.503 4.608 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 408671153 KBJGNVQKHRQOIP-FMWSTDPOSA-N 440.543 4.621 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(OC)cc3)nc2-c2ccc(F)cc2)cc1 408693648 BLDPDLCWCSSSHV-UHFFFAOYSA-N 432.455 4.733 0 40 IJAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O 409021154 YJTPYXUVQLQUGH-IGCGCMMHSA-N 435.137 4.752 0 40 IJAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc2ccccc12 409059811 XPZJDDVXKODLBW-MOSHPQCFSA-N 436.920 4.641 0 40 IJAB CCc1ccc(N(CC(=O)Nc2c(C)cccc2CC)S(=O)(=O)c2ccccc2)cc1 409119083 VSOZQZJRAASNMB-UHFFFAOYSA-N 436.577 4.954 0 40 IJAB CCOc1ccc(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)cc1 409156444 NUBDXYDIKUDOGF-UHFFFAOYSA-N 439.537 4.701 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1 409231743 LZJFYXFAZDHRLH-KRWDZBQOSA-N 442.968 4.951 0 40 IJAB O=C(c1cccc(S(=O)(=O)Cc2ccccc2)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 503142627 PNEHFQDVRKISJE-HSZRJFAPSA-N 445.544 4.514 0 40 IJAB O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc(OC(F)(F)F)cc1 585150596 WFDOMBCIOSUUFI-UHFFFAOYSA-N 437.443 4.586 0 40 IJAB COc1ccc(-c2cccc(C(=O)N3CCC[C@H](c4ccc5c[nH]nc5n4)C3)c2C)cc1 585294244 SCZDYKYGTICFFL-FQEVSTJZSA-N 426.520 4.962 0 40 IJAB COc1cccc(NC(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)c1 643575994 VHTCIUVCVRRLDC-UHFFFAOYSA-N 447.535 4.886 0 40 IJAB Cc1ccc(N2CCC[C@H](NC(=O)c3cccc(COc4cccc(F)c4)c3)C2=O)cc1 1539381812 DVCXDHFFPCAMEF-DEOSSOPVSA-N 432.495 4.639 0 40 IJAB Cc1cccc(-n2ncc(NC(=O)c3ccccc3OCCN3CCCC[C@@H]3C)c2C)c1 1585727538 BUAOWMXLKVAZAA-FQEVSTJZSA-N 432.568 4.995 0 40 IJAB O=C(Oc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 793016 PYYGOTJYZYFJLJ-UHFFFAOYSA-N 428.337 4.777 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1)c1ccncc1 1354551 JDPONQXNEJRGHQ-UHFFFAOYSA-N 444.491 4.799 0 40 IJAB CC[C@H](C)NC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2388964 RGBZDYVHSZCRKR-LBPRGKRZSA-N 427.430 4.703 0 40 IJAB COCCNc1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 2391435 PEPXRVLBUBSAHT-UHFFFAOYSA-N 432.615 4.994 0 40 IJAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(Br)c1 3272231 MNNYUQADLKZZSR-UHFFFAOYSA-N 428.355 4.716 0 40 IJAB Cc1ccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nnc2-c2ccccc2)cc1 3336250 DBLXLPXONHIJIW-UHFFFAOYSA-N 426.501 4.589 0 40 IJAB COC(=O)c1ccc(CSc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1 9324354 IOFGCJABCSACEI-UHFFFAOYSA-N 434.930 4.914 0 40 IJAB CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)CC1 9346047 RGBKNQPTVAWOIS-UHFFFAOYSA-N 441.524 4.518 0 40 IJAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 9547169 ZKKZMWRZOCEOSW-KRWDZBQOSA-N 438.487 4.819 0 40 IJAB O=C(NCCc1csc2nc(-c3ccc(F)cc3)nn12)c1ccc(C(F)(F)F)cc1 9568935 YWKHVBZWABRAMV-UHFFFAOYSA-N 434.418 4.588 0 40 IJAB COc1ccc([C@@H]2CCCN2CC(=O)N[C@@H](c2ccccc2)c2cccs2)c(OC)c1 9580431 OBOLPEWJMJSTOW-OFVILXPXSA-N 436.577 4.808 0 40 IJAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 9599539 XIEBRPXTQNAYME-UHFFFAOYSA-N 441.361 4.919 0 40 IJAB Cc1ccc2nc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)cc(=O)n2c1 9635577 FHWDMJDYRNEYMH-UHFFFAOYSA-N 425.517 4.543 0 40 IJAB O=C(Nc1ncc(Cc2ccccc2)s1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 9671232 KLNSOTXBHPBXAR-NRFANRHFSA-N 443.528 4.533 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2C)cc1 10314773 HFFQFJKDZYEQTP-HXUWFJFHSA-N 436.577 4.855 0 40 IJAB CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21 10433578 PDHHNZNZZZIITJ-UHFFFAOYSA-N 433.895 4.754 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3ccc(Br)s3)n2)cc1OC 11617245 ABMGDPHPCTXVQD-UHFFFAOYSA-N 425.329 4.904 0 40 IJAB CN(C)CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccccc2s1 12342214 GAQPCNGDMTZVEV-UHFFFAOYSA-N 438.380 4.967 0 40 IJAB O=C(Nc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710897 ANCXFHFCMDRFOO-UHFFFAOYSA-N 445.450 4.630 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CCC3CCCC3)cc2Cl)c1 12763521 GLQLIBLYWCNXKR-UHFFFAOYSA-N 448.972 4.905 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 12792532 XXANZJJSHIXPHK-HZPDHXFCSA-N 445.357 4.870 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2sccc2C)c1 12869199 GWEQOTUDKYETIM-GOSISDBHSA-N 442.610 4.828 0 40 IJAB CCCCCN1CC(=O)N2C[C@@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12873580 FXQZJMIAWYHQRM-DWACAAAGSA-N 443.591 4.952 0 40 IJAB biogenic COc1ccc(CNC(=O)[C@@H](OC(=O)c2cc3sccc3n2C(C)C)C(C)C)cc1 13561547 OWVVBRJTWUEQEH-NRFANRHFSA-N 428.554 4.790 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(C)o3)c(-c3ccc(C)o3)n2)cc1 13568447 OGUIZJVOEUAOJQ-UHFFFAOYSA-N 448.504 4.942 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c(C)c1 13879489 RIXAGRQQVYYSFE-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2)cc1 14909891 RKBCPEOSGSPCNT-HXUWFJFHSA-N 436.577 4.571 0 40 IJAB Cc1ccc(S(=O)(=O)Cc2c(CC(=O)O)n(Cc3ccccc3)c3ccccc23)cc1 15306934 HXKHWSGRDDAGHW-UHFFFAOYSA-N 433.529 4.599 0 40 IJAB O=C(CSc1nnc2ccc(-c3cccs3)nn12)Nc1cccc(C(F)(F)F)c1 15881722 FJMDEGCBMOPVAK-UHFFFAOYSA-N 435.456 4.602 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)COc1ccc(C)c(C)c1)CC2 16002577 WDHMTISFEINTGD-VWLOTQADSA-N 437.561 4.935 0 40 IJAB Cc1ccc(-c2csc(N3N=C4c5ccccc5OC[C@@H]4[C@]3(O)C(F)(F)F)n2)cc1 16957639 IZUYGJHIILAGJL-YWZLYKJASA-N 431.439 4.602 0 40 IJAB O=C(COC(=O)c1ccc2ncsc2c1)N[C@@H](c1ccc(F)cc1)c1cccs1 18251233 QBRDGUJGQJIELT-FQEVSTJZSA-N 426.494 4.560 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC=CCC2)C1 19448731 ZSVUXXMEOFYKOD-RBISFHTESA-N 445.607 4.781 0 40 IJAB Cc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 20039302 GQKKSYDEGHVPPV-JOCHJYFZSA-N 428.598 4.687 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC3=CCCCC3)cc2)cc1 20062828 JOVYDTJCMNIHIW-UHFFFAOYSA-N 444.622 4.854 0 40 IJAB Cc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1C 20449441 LCZWTAISGKNKDD-INIZCTEOSA-N 438.524 4.835 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20456590 NHJDGIOZKSTMDC-JOCHJYFZSA-N 440.952 4.948 0 40 IJAB CCc1ccccc1N(CC(=O)N[C@H](CC)c1ccccc1)S(=O)(=O)c1ccccc1 20488172 JLYRQKUVLYJFGZ-HSZRJFAPSA-N 436.577 4.712 0 40 IJAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 20488485 RFBMBJUXTCQABB-HXUWFJFHSA-N 434.989 4.642 0 40 IJAB CC(C)C[C@@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 20488543 ZFMBEBWKVRVBAF-GOSISDBHSA-N 443.396 4.663 0 40 IJAB O=C(Cc1csc(-c2ccsc2)n1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 22066958 IWKQKQXHGCBAPO-UHFFFAOYSA-N 427.532 4.905 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccc(Cl)cc2)cc1 22276077 GORPOWJPSJSJRT-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(CCNC(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1 22503184 PZWVAVMCIJHSEJ-UHFFFAOYSA-N 429.520 4.652 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 25792791 KFCREWZKRPAMRR-UHFFFAOYSA-N 433.888 4.714 0 40 IJAB CC(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 27015652 GUXHSSDEXOEKQB-QKLQHJQFSA-N 440.849 4.567 0 40 IJAB O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc(/C=C/c3cccs3)nn12 27022060 OMQDTPQPUFZEBH-MMFIDHTCSA-N 429.526 4.723 0 40 IJAB COc1cccc(NC(=O)c2oc3nc(-c4ccco4)c4c(c3c2N)CC(C)(C)OC4)c1 32102632 YOXDRSBAVBIQOF-UHFFFAOYSA-N 433.464 4.782 0 40 IJAB O=c1c2ccccc2n2c(SCc3cccc(F)c3)nnc2n1Cc1ccc(F)cc1 32985511 BJXZCFBPDJPJSU-UHFFFAOYSA-N 434.471 4.663 0 40 IJAB CCOc1cc(CO)cc(I)c1OCc1ccc2ccccc2c1 34772905 IOKYRQGHENFQSU-UHFFFAOYSA-N 434.273 4.914 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 36383517 LWKDJXLYMJUPMP-HSZRJFAPSA-N 429.545 4.611 0 40 IJAB O=C(C1CCN(Cc2ccccc2Cl)CC1)N1CCN(c2cccc(Cl)c2)CC1 39745664 RRYZCCPKPHRDNZ-UHFFFAOYSA-N 432.395 4.554 0 40 IJAB Cc1nnc2sc(-c3ccccc3NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nn12 57315845 MYEKQHJWMJFHQP-UHFFFAOYSA-N 427.917 4.611 0 40 IJAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(CCc4ccccc4)CC3)sc21 57463267 JBCZJGOLWHFNEU-UHFFFAOYSA-N 444.604 4.704 0 40 IJAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)COc3ccccc3F)cc2Cl)n1 58014369 IBNCIIVXIHSVSB-OAHLLOKOSA-N 444.894 4.510 0 40 IJAB CCN(CC)[C@H](CNC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2C)cc1)c1ccsc1 58133574 NWUYGTOUBYKNBN-PGRDOPGGSA-N 442.629 4.967 0 40 IJAB Cc1nc(COc2ccc(CNCc3cn4cc(Br)ccc4n3)cc2)cs1 58161700 RZSUQIOXLLFVBY-UHFFFAOYSA-N 443.370 4.731 0 40 IJAB Cc1cccc(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)c1C 67217092 NSWJYZKQYKEDMJ-UHFFFAOYSA-N 427.595 4.605 0 40 IJAB Cc1cc2nc(SCC(=O)NCc3ccc(C(C)C)cc3)n(CCC(C)C)c(=O)c2[nH]1 67319357 NKFNTAQXHURITD-UHFFFAOYSA-N 440.613 4.611 0 40 IJAB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1 71847923 YVHSUZQPLBKWCU-DEOSSOPVSA-N 448.567 4.569 0 40 IJAB Cc1csc([C@](O)(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)C(F)(F)F)n1 95390005 QFYGRLZVZLCPPT-FZKQIMNGSA-N 441.500 4.565 0 40 IJAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H]1CCCc2c1[nH]c1ccccc21 96222137 SBCIBLCFTUJDCW-NRFANRHFSA-N 430.504 4.718 0 40 IJAB biogenic CC[C@H](C)N1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 101470372 LQKZKLFCIIATAJ-NKOJSYJKSA-N 448.950 4.597 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1cccc(C)c1)S(C)(=O)=O 220515338 MCYUYBIMWZPIPO-GCJKJVERSA-N 430.614 4.715 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 223281424 QULGOKDYPSGBPE-LJQANCHMSA-N 442.575 4.836 0 40 IJAB OCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223593794 DUIUGGPPPBHTMH-MOPGFXCFSA-N 434.348 4.613 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224635970 XTJSONQZKNPRBV-GOSISDBHSA-N 430.976 4.784 0 40 IJAB CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Br)cc1 224735371 SKQPXIGFMWLMJU-UHFFFAOYSA-N 428.657 4.946 0 40 IJAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c2ccccc2O1 224892890 WQHLWKDMKSGMDI-LJQANCHMSA-N 448.610 4.728 0 40 IJAB CCOC(=O)N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(Cl)cc3)o2)CC1 224964123 WLCHYXQQQUFQFT-UHFFFAOYSA-N 439.899 4.576 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225133193 HCBPGLJZTZNMFW-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225215129 ZKIUBIMHSXJNQH-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 225382394 DITBRODAPUYJLC-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 225693468 DRTOIEFXXYSPHN-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB COc1ccc(-c2nc3cc(N(C)C(=O)C(F)(F)F)ccc3o2)cc1Br 226272154 BLCQMOCKYSXJDP-UHFFFAOYSA-N 429.192 4.791 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(Br)c2nc(N)sc2c1 226312358 NGDFHWVTZMSUNC-UHFFFAOYSA-N 426.723 4.620 0 40 IJAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC2(CC1)CO[C@@H](Cc1cccc(F)c1)C2 257215796 CRRSEIIVSCWNAC-QHCPKHFHSA-N 447.510 4.662 0 40 IJAB CCc1nccn1C[C@@H](C)C(=O)N1CCC(c2cc(Nc3cccc(C)n3)cc(C)n2)CC1 257265668 LZULKUUMDASYEE-GOSISDBHSA-N 446.599 4.638 0 40 IJAB O=C(CSCc1ccc(Br)cc1)N1CCN(C/C=C/c2ccccc2)CC1 408564248 UECOHNJHEIIIAV-QPJJXVBHSA-N 445.426 4.540 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1ccccc1Cl 408664001 IOGJHSCHUYNDJI-UHFFFAOYSA-N 430.932 4.756 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 409170689 WRDUJAOJVWZCSD-CQSZACIVSA-N 446.960 4.656 0 40 IJAB O=C(N[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCCCC3=O)C1)c1ccc2ccccc2c1 566061081 AIJDGALTQSOLAL-XMMPIXPASA-N 440.543 4.784 0 40 IJAB CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570881 VREBARVJZWHWEX-UHFFFAOYSA-N 435.612 4.708 0 40 IJAB COc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)C3CC3)n2)cc1 929190 SOVNANBNCLPQAN-UHFFFAOYSA-N 438.549 4.822 0 40 IJAB CC1=CC[C@@](C(=O)O)(C(=O)NCc2ccccc2)[C@@H](c2ccc(Br)cc2)C1 1061105 MQIMVMXYDUSLQN-KNQAVFIVSA-N 428.326 4.660 0 40 IJAB COC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)c1 1377403 NOQDGKMYLTWAMD-UHFFFAOYSA-N 427.551 4.703 0 40 IJAB Cc1ccc(S(=O)(=O)NCc2c(C)c(C)n(Cc3ccccc3)c2-n2cccc2)cc1 1398805 LQTXZUYQFTVQLG-UHFFFAOYSA-N 433.577 4.731 0 40 IJAB O=S(=O)(c1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1)N1CCCCC1 3249073 MIOXIBMYFKDWGM-UHFFFAOYSA-N 449.985 4.857 0 40 IJAB COc1cc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1OC 3322458 XJXFWNXLBGCTNW-DEOSSOPVSA-N 445.471 4.975 0 40 IJAB Cc1ccc(-c2nnc(S[C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)n2N)cc1 3531133 XDIXAIDWLZRSML-FQEVSTJZSA-N 433.512 4.579 0 40 IJAB Cc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(C)cc3)n2)cc1 6811168 CSZOVAZPFHJARG-UHFFFAOYSA-N 425.554 4.877 0 40 IJAB COc1ccc(-c2c3c(nc4sc5c(=O)n(-c6ccc(C)cc6)nnc5c24)CCC3)cc1 8450776 RSCVVNBRLCNQDF-UHFFFAOYSA-N 440.528 4.863 0 40 IJAB CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 9300572 JQXITLAJDKAKPG-GOSISDBHSA-N 433.455 4.869 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)CCC3)c1 9315556 MVUKNKNVCGEALO-UHFFFAOYSA-N 436.533 4.545 0 40 IJAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@@H]2c2ccc(C)cc2)cc1 9409172 HWGWMCJJEOFCAJ-SANMLTNESA-N 439.515 4.887 0 40 IJAB Cc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1C 9559048 WAVWGGCDEAWZBE-UHFFFAOYSA-N 446.528 4.850 0 40 IJAB Cc1ccc2c(CN3C(=O)N[C@@](C)(c4ccc(Cl)cc4Cl)C3=O)cc(=O)oc2c1C 9664600 ZGFQFDRJXOZIGO-QFIPXVFZSA-N 445.302 4.684 0 40 IJAB COc1ccc(NC(=O)[C@@H](c2ccc(C)cc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 9720373 SHUDPPSLXZZLQS-AREMUKBSSA-N 441.531 4.866 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9738378 FKHAVZPFXZKQRI-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2cccc(SC)c2)cs1 9785043 ODFSYEOLSIYGNY-UHFFFAOYSA-N 428.539 4.699 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(C)n1C[C@@H]1CCCO1 9819774 KJLMGUFKRMKOGW-KRWDZBQOSA-N 442.610 4.914 0 40 IJAB O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2nn3cnnc3s2)c1 10060506 TYWCAMGFWDTPSU-UHFFFAOYSA-N 433.537 4.918 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3ccccc3)=NN12 10214304 SZGPUAHFKBFGHM-OAQYLSRUSA-N 435.524 4.577 0 40 IJAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)s1 12592324 PAMNDVOOJHDGHF-HOTGVXAUSA-N 442.610 4.908 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccc(F)cc1 12694637 ZTYMPQWUZULYDH-UHFFFAOYSA-N 432.524 4.943 0 40 IJAB CCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN2CCN(c3nccs3)CC2)c1=S 12792723 BIPNESYQIXVEJK-UHFFFAOYSA-N 442.658 4.635 0 40 IJAB CCc1cc2c(=O)n(CCCOC)c(S[C@H](C)c3nc(C(C)(C)C)no3)nc2s1 12922948 DGNKMKPTUCYOJW-GFCCVEGCSA-N 436.603 4.591 0 40 IJAB CCOc1ccc(C(=O)N[C@@H](C(=O)Oc2ccc(C3SCCS3)cc2)C(C)C)cc1 13062991 FKQLBCONMNHKRF-HXUWFJFHSA-N 445.606 4.924 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1 13149431 RKJMKYLEXZPZDQ-UHFFFAOYSA-N 437.879 4.684 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c(n1)-c1cccc3cccc-2c13 13513874 FXESMASESAGSER-UHFFFAOYSA-N 442.500 4.580 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 13845290 PITASOGWJSOZPP-UHFFFAOYSA-N 440.569 4.740 0 40 IJAB CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 15960974 AENZNTAHVYFQGP-UHFFFAOYSA-N 428.598 4.557 0 40 IJAB CCCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccccc1 17095456 VPKCKFASRBDMIN-DLBZAZTESA-N 427.522 4.896 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5C[C@@H](C)C[C@@H](C)C5)C4=O)cc3)sc2c1 17166664 LIRLVWHOPDYVRL-FVJLSDCUSA-N 433.577 4.882 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)Cc3ccccn3)cc2N1 19083296 GVWQLPQRLCDBNQ-CEXWTWQISA-N 449.521 4.908 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]([C@@H](NC(=O)c2cccs2)c2ccccn2)C1 19235955 KCQUFYKEMYKCRU-AUSIDOKSSA-N 435.593 4.843 0 40 IJAB CCN1CCN(C(=O)[C@@H]2CC=CCC2)C[C@H](Cc2ccccc2-c2ccccc2OC)C1=O 19527675 LOKSIDLLQNSJDP-GGAORHGYSA-N 446.591 4.568 0 40 IJAB CCn1cnc2cc(NC(=O)c3cc(C4CCN(Cc5cccc(F)c5)CC4)no3)ccc21 19578275 DMMHRRDRNVVLEA-UHFFFAOYSA-N 447.514 4.815 0 40 IJAB O=C(c1cccc2cccnc12)N1CCC([C@H]2CCCCN(Cc3ccccc3)C2=O)CC1 19744995 GQDHTPIUKVKYKB-XMMPIXPASA-N 441.575 4.916 0 40 IJAB c1ccc(-c2nc3sc4c(NCCCN5CCOCC5)ncnc4c3c3c2CCC3)cc1 20438668 HTUBSUYLOGEISX-UHFFFAOYSA-N 445.592 4.529 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Nc4cccs4)ccc32)cc1 22505460 BHTBMSCNTHCBIJ-UHFFFAOYSA-N 443.550 4.542 0 40 IJAB C[C@@H](NC(=O)C1CCCCC1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23181462 KTDAXBSSWSYASF-JPYJTQIMSA-N 429.605 4.836 0 40 IJAB COc1ccc(CN2C(=O)/C(=C\c3cnn(-c4ccccc4)c3)c3ccccc3C2=O)cc1 25306988 KNPMVFLLEJRISE-MYYYXRDXSA-N 435.483 4.604 0 40 IJAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H]2COc3ccccc3O2)c1 27664499 KZYNNBHWSGEORV-NRFANRHFSA-N 428.444 4.772 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC2)c1ccc(NC(=O)Nc2ccccc2)cc1 32932862 PBRAKFUKBUVVSH-KRWDZBQOSA-N 435.549 4.859 0 40 IJAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccc(OC)cc2)n1CC 33741244 OPRWPJWSSZQKSF-UHFFFAOYSA-N 441.553 4.568 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(C)noc2C)cc1 35671808 FKTPRMAMYGOXMU-UHFFFAOYSA-N 447.447 4.719 0 40 IJAB CCn1cc([C@@H](C)NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c(C)n1 36615975 XXGXZIQDGKSRML-OAHLLOKOSA-N 428.540 4.622 0 40 IJAB Cc1ccc(NC(Nc2ccc(C)cc2)=C(NC(=O)c2ccccc2)C(=O)N(C)C)cc1 41154922 QQCCFZVNQVPQBE-UHFFFAOYSA-N 428.536 4.515 0 40 IJAB COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccc(C)cn2)cc1Cl 67294411 RIELTBSBRLVPAC-RWEWTDSWSA-N 435.867 4.989 0 40 IJAB Cc1ccc([C@@H](c2ccccc2C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 72260008 KABCTMMCQAWYKB-SANMLTNESA-N 434.605 4.708 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)NC(C)C)CCN(C(=O)[C@H]3C[C@@H]3C)CC2)c1 72345324 FSDUNSWFDXCSOL-OFVILXPXSA-N 432.608 4.994 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CC(=O)N2CC1CCCCC1 72371841 WZUUORXFZWCDIB-JOCHJYFZSA-N 438.616 4.888 0 40 IJAB Cc1cccc(CNC(=O)C2(Cc3cccc([C@H]4CCCN(C(C)C)C4)c3)CCOCC2)n1 72372268 URYSSRJTFMPEFB-VWLOTQADSA-N 449.639 4.634 0 40 IJAB Cc1cn2c(CN(C)CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)c(C)nc2s1 89702082 PSVBGEHDTFLSTO-NRFANRHFSA-N 442.585 4.551 0 40 IJAB Cc1nc(-c2cnn(C)c2)sc1C(=O)O[C@@H](c1ccc(Br)cc1)C1CC1 97212525 SJPPXQAGHJNMOW-MRXNPFEDSA-N 432.343 4.923 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 222642903 OTJDBLVBKNTULJ-HSZRJFAPSA-N 436.527 4.690 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2C)c1 222705389 ULTNZRNRNIDBDY-UHFFFAOYSA-N 432.611 4.510 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 222888853 DHRHTUJEJAVQPC-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 223263104 UDGBTSORLGULBA-VXKWHMMOSA-N 438.622 4.668 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223326951 FZQLALNAQOXWOX-GOSISDBHSA-N 427.759 4.743 0 40 IJAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)c(Cl)cc21 223366430 QEUXGQHVVHTQOA-UHFFFAOYSA-N 444.896 4.861 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 223744421 DZZFNKUJWSZAGT-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223865100 JZDLOKCMHVBKKB-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 224214222 QYJNUXFVZFLFLI-DNQXCXABSA-N 425.561 4.812 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224314384 PWNNPMJRAGFRKT-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224544859 QESPGERPUFKVJR-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc1C 224695586 KVZQFYHRRQESLZ-SFHVURJKSA-N 445.401 4.550 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(C)C 224701482 YJUIPDOTYZDOPU-UHFFFAOYSA-N 430.614 4.591 0 40 IJAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(CSc4ccccc4)cc3)ccc21 225673823 RHUVBOWUBWWXNN-UHFFFAOYSA-N 442.587 4.693 0 40 IJAB Cc1cc(C)n(CCCC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccccn3)CC2)n1 257201040 AFXAXJQXLMXJNS-HZCBDIJESA-N 446.599 4.531 0 40 IJAB COc1cc2c(cc1[C@H]1OCC[C@@]34C[C@@H](C[C@H]13)C(C)(C)[C@H]4NC(=O)C(C)C)OCCCO2 257262768 LMVJKJPXWIUZRT-RYJKPKSTSA-N 443.584 4.511 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N[C@@H](C)c1ccccc1 408594561 IJMRIJRGMRCMHR-SFHVURJKSA-N 446.576 5.000 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc4ccccc34)o2)cc1OC 408639191 WCWRZHCVFZBXSQ-UHFFFAOYSA-N 435.505 4.562 0 40 IJAB Cc1c(/C=C2/SC(=O)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccccc1Cl 409141697 WKFQSXPXKNTHBX-VXLYETTFSA-N 440.908 4.772 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2CC)cc1 409154299 OIWCQQBYPANRAS-QKLQHJQFSA-N 430.618 4.787 0 40 IJAB Cn1c(CCCO)nc2cc(NC(=O)C[C@H](c3ccc(Cl)cc3)n3cccc3)ccc21 524735176 CLBAWVNEDKSKRF-JOCHJYFZSA-N 436.943 4.571 0 40 IJAB CCN1CCC(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)CC1 643557104 CWCCCKVBOIZOPC-UHFFFAOYSA-N 439.644 4.844 0 40 IJAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)NCc3ccccc3)c(=O)[nH]c12 1378242 YYPPRSZFPJNGFV-UHFFFAOYSA-N 429.495 4.888 0 40 IJAB Cc1nn2c(-c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)nnc2c2ccccc12 2263963 NKBHHIPGOPXDDH-UHFFFAOYSA-N 449.923 4.707 0 40 IJAB CCN(CC)c1ccc(-n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1 2374535 ZAXCKAWIQRKBIH-UHFFFAOYSA-N 444.583 4.778 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NC2CC2)nc2scc(-c3ccccc3)c2c1=O 2636304 IGRJLENYGYLOPV-UHFFFAOYSA-N 447.585 4.793 0 40 IJAB O=C(CCc1nc2ccccc2s1)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 3314633 LLPGBBSPUSIQJV-UHFFFAOYSA-N 447.541 4.937 0 40 IJAB O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 3409710 RDPHGDYLIOHREX-UHFFFAOYSA-N 434.728 4.651 0 40 IJAB CSc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 8810915 SQQSGAFOSILORX-UHFFFAOYSA-N 434.489 4.740 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)NCCC3=CCCCC3)cs2)cc1 8852775 TZCFICUUEOGAHJ-UHFFFAOYSA-N 429.611 4.732 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)N[C@@H](C)c3ccccc3)cs2)cc1 8852809 ALZBUVREGXQOQE-INIZCTEOSA-N 425.579 4.602 0 40 IJAB COc1cccc([C@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)c1OC 9086967 ILOIDGOPALRPSO-JOCHJYFZSA-N 426.476 4.503 0 40 IJAB O=c1c(Cl)c(NCCc2ccc(Cl)cc2Cl)cnn1-c1nc2ccccc2[nH]1 9129177 KXUGLNOMPUBANS-UHFFFAOYSA-N 434.714 4.724 0 40 IJAB COc1ccc(Cl)cc1CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 9253406 MAYLMQAIGXIQIQ-UHFFFAOYSA-N 432.911 4.869 0 40 IJAB COc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4cccs4)nc32)cc1OC 9410085 ULUJHUBAUOHXJT-UHFFFAOYSA-N 433.537 4.684 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@H](C)Sc2nc3c(n2-c2ccccc2)CCCC3)c1 9464583 GUQMBDARBZLEDS-INIZCTEOSA-N 437.565 4.888 0 40 IJAB CC1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1 9468371 HTZRGTJGRZINGD-MRXNPFEDSA-N 441.988 4.722 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)CSCc3cccc(C)c3)n2)cc1 9494428 BPXUWQRAEPTKQU-UHFFFAOYSA-N 425.579 4.627 0 40 IJAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(C)cc2Br)c1C 9514772 MNUUQDCEURXPEW-UHFFFAOYSA-N 441.325 4.972 0 40 IJAB O=C(COc1ccc(Cl)cc1)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9569034 PELMYCQJUGRIKF-UHFFFAOYSA-N 447.347 4.502 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)c2Cl)cc1 9836522 KRYLFWDNMKMXPN-XYJFISCASA-N 431.964 4.536 0 40 IJAB Cc1cccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(F)c3)N(Cc3ccc(F)cc3)C2=O)c1 9934244 HMPGCPWXYLNTLI-JOCHJYFZSA-N 449.457 4.639 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 9990020 YEVYJUJUGMYOQW-ZZXKWVIFSA-N 446.330 4.899 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1 10212597 FWAJNWAZNUHXHX-UHFFFAOYSA-N 432.524 4.790 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)CC1 10446229 AYYNIYRFTOKPGW-IHWFROFDSA-N 444.666 4.866 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N[C@H](c1ccccc1)C(C)C 11419699 JANBYXBFPWQALF-NRFANRHFSA-N 436.383 4.767 0 40 IJAB Cc1sc(NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)nc1-c1ccc(F)c(F)c1 12825253 CDBLLAJLZOLLTK-GOSISDBHSA-N 443.475 4.767 0 40 IJAB COc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)c1 12915800 PPTIIZGMXVMODQ-UHFFFAOYSA-N 435.549 4.569 0 40 IJAB O=C(c1ccc(I)cc1)N1CCC[C@H]1c1nc2ccccc2s1 13023574 FEVIFWILGAPGIA-HNNXBMFYSA-N 434.302 4.878 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2cn3ccsc3n2)cc1 13112815 FRSMSIFJSRASDN-UHFFFAOYSA-N 445.953 4.519 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1 13512237 WZCQBDMPDXPWFC-UHFFFAOYSA-N 426.448 4.845 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)c(C)c1 13513280 OUIAAYDFPTVHES-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 15883354 VPDDHOFONCRLRX-UHFFFAOYSA-N 441.384 4.855 0 40 IJAB CC[C@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15956234 PQLNJRAYEBABCS-YUNKPMOVSA-N 441.524 4.612 0 40 IJAB biogenic Cc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o2)c1C 15974925 QFKBDUGXOJBXOH-QGZVFWFLSA-N 434.562 4.639 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)cc1OC 16640571 QCTJRRLXJSCCPP-UHFFFAOYSA-N 431.467 4.626 0 40 IJAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C)cc2)s1 16806271 CYFPYQMSXAEELW-IBGZPJMESA-N 435.480 4.794 0 40 IJAB COc1ccccc1C1(CNC(=O)c2c(-c3ccccc3Cl)noc2C)CCOCC1 16969858 MTJJGDBXLNAKPI-UHFFFAOYSA-N 440.927 4.790 0 40 IJAB Cc1ccccc1NC(=O)Cc1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 17045193 CHNRCJLFBJYUQP-UHFFFAOYSA-N 436.324 4.979 0 40 IJAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cccc(Cl)c1 17155280 DOWVTSRLNCTNOK-UHFFFAOYSA-N 442.972 4.978 0 40 IJAB Cc1cc(-c2cn(CCO)nc2[C@H]2CCCCN2C(=O)c2ccc(Cl)c(Cl)c2)on1 19121387 QHSQZWSOPMRXSY-GOSISDBHSA-N 449.338 4.513 0 40 IJAB CC(C)c1ncc(CN2CCC[C@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cn1 19454026 SBPCIEMDMYDHMB-HHHXNRCGSA-N 428.580 4.577 0 40 IJAB COc1cccc(C(=O)N2CC[C@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)c1 19580137 MSMZXRPCBCNSCU-AREMUKBSSA-N 448.588 4.587 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc3cccnc23)C1 19591590 RQWDIGYPXLTMSL-GDLZYMKVSA-N 449.554 4.723 0 40 IJAB COc1ccc(CN2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1OC 19882409 PKVKPQYTTIINDJ-UHFFFAOYSA-N 429.472 4.829 0 40 IJAB aggregator,biogenic COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1 20241856 KTVRWPOAJPOYCU-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1 20676237 WLZZSNUSSFDBDD-SANMLTNESA-N 425.532 4.778 0 40 IJAB COc1ccc(-c2nc(COC(=O)c3cncn3-c3ccc(F)cc3)cs2)cc1OC 21510335 BDSRFSPJBIIHKX-UHFFFAOYSA-N 439.468 4.509 0 40 IJAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1cccc(Br)c1 21577165 VHSXKOJTBUXZQK-UHFFFAOYSA-N 436.350 4.705 0 40 IJAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCC(C)CC2)o1 21659852 NLIMAYZKFIDJJP-GOSISDBHSA-N 428.916 4.551 0 40 IJAB Cc1cccc(-c2noc(-c3cccc(NC(=O)[C@H]4CC(=O)N(c5ccccc5)C4)c3)n2)c1 21792277 QFQIEOVULYIADS-FQEVSTJZSA-N 438.487 4.704 0 40 IJAB CC(C)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1 22391227 LBGCHABLXKGGRE-UHFFFAOYSA-N 432.542 4.845 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c(Cl)c1 22529059 ATEXFIIDWDFADJ-UHFFFAOYSA-N 449.919 4.576 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1 22907881 XKBUTLKAGHUAHL-HXUWFJFHSA-N 426.969 4.940 0 40 IJAB O=C(CSc1ccc2ccccc2c1)OCc1cc(=O)n2c(n1)sc1ccccc12 24634560 MHOORIYRTBMIPV-UHFFFAOYSA-N 432.526 4.898 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 30870071 NYAFTPIKDBQHST-HUUCEWRRSA-N 443.396 4.642 0 40 IJAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)NCc2nnc3ccccn23)cc1 32524085 MJZSMQXQPFBHRQ-UHFFFAOYSA-N 439.544 4.687 0 40 IJAB O=C(CSc1nc(COc2ccccc2)nc2ccccc12)N1CCc2ccccc2C1 35312159 DNYDKMVUUJEJSG-UHFFFAOYSA-N 441.556 4.886 0 40 IJAB CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1 35897907 QJCIPEZBXBFKNI-PDWMJMLSSA-N 438.549 4.723 0 40 IJAB CCn1cc([C@H](C)NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)c(C)n1 36613425 JLYYYNIINQWLAY-INIZCTEOSA-N 430.556 4.751 0 40 IJAB COc1ccc(-c2csc3c(=O)n(Cc4cccc(Br)c4)cnc23)cc1 49002878 BABWKOFUNHIGMW-UHFFFAOYSA-N 427.323 4.944 0 40 IJAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)N(c2ccccc2)C(C)C)=N1 57401859 MUESTBFNTBFIBJ-UHFFFAOYSA-N 444.988 4.899 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487913 JDZIYZHCUANORH-UHFFFAOYSA-N 436.002 4.841 0 40 IJAB Nc1c(Cl)c(Cl)nc(C(=O)OCc2nn(-c3ccccc3)c3c2CCC3)c1Cl 63840706 KJTIBXGGYVSGBW-UHFFFAOYSA-N 437.714 4.655 0 40 IJAB CCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1 67236969 CCNSZRRGYIMMDK-UHFFFAOYSA-N 432.549 4.624 0 40 IJAB O=C(Nc1cccc(Cn2cccn2)c1)N1CCC[C@H](c2nc(-c3ccccc3)c[nH]2)C1 72314295 NZOVWYPMWAEMJJ-NRFANRHFSA-N 426.524 4.733 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1cccc(OC)c1OC 72370595 KTYXIIFEVQIVBM-SFHVURJKSA-N 438.593 4.875 0 40 IJAB COc1cc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)ccc1OCc1c(C)noc1C 72395112 RGGHNYNTWUYWSQ-SIKLNZKXSA-N 425.529 4.676 0 40 IJAB O=C(NCc1ccc(F)cc1Cl)c1nnn(-c2ccccc2Cl)c1-c1ccccn1 77199904 NHGHCIIWCHGUJR-UHFFFAOYSA-N 442.281 4.705 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(CNC(N)=O)cc2)c(C)c1 95467765 KKCVAACCTAZPCD-UHFFFAOYSA-N 425.536 4.937 0 40 IJAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1 100223428 HLTHMIZQPPNVPP-VWPQPMDRSA-N 441.641 4.820 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 222507139 ZYJFJYRGAODRCL-NRFANRHFSA-N 433.017 4.905 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C 222901712 JMESMYASCFMAEZ-SFHVURJKSA-N 428.548 4.660 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C 223106209 UWZFBTKSHREAQX-JTQLQIEISA-N 447.716 4.795 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc21 223116162 BGXKFWVBDADBRP-UHFFFAOYSA-N 440.352 4.973 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1C 223416502 CFCLRPRGNVZJIT-HNNXBMFYSA-N 443.396 4.562 0 40 IJAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223502564 YRABWKILIWERNP-AREMUKBSSA-N 448.538 4.891 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2C)c(C)c1 223972002 SSKRZDGRKPSWEZ-UHFFFAOYSA-N 440.540 4.524 0 40 IJAB Cc1cc(OCC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc(C)c1Br 224244732 KNBKQGSDIYYFRK-UHFFFAOYSA-N 434.374 4.937 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224269471 HSCQWEFBVHSWSR-FQEVSTJZSA-N 445.003 4.834 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 225657881 JBPRHAIBTNZNHI-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB C[C@@H](NC(=O)CCc1nc(-c2ccc(Br)cc2)no1)c1ccc(Cl)cc1 225821222 LQCABKRDKRDYGV-GFCCVEGCSA-N 434.721 4.963 0 40 IJAB CCOc1ccc(CN2CCC(c3nnc4ncc(-c5ccccc5F)cn34)CC2)cc1 306144028 YTVIQTIWTYQICL-UHFFFAOYSA-N 431.515 4.709 0 40 IJAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)cc1 408556372 KBGUOVTVMLNSQM-UHFFFAOYSA-N 436.508 4.732 0 40 IJAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408594855 PLPGBZHOMDSJJO-UHFFFAOYSA-N 448.894 4.618 0 40 IJAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc(Br)cc1 409160338 UHLGSQMSAZNKML-UHFFFAOYSA-N 449.349 4.906 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)c1ccc(Br)cc1 409219764 UQKTXZGFKCEYQQ-GIJQJNRQSA-N 441.306 4.850 0 40 IJAB CC[C@@H](NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)[C@H](c1ccc(C)cc1)n1cncn1 533744603 QRXYDSIMRVQZQE-GGAORHGYSA-N 449.942 4.622 0 40 IJAB CCN1CCN(CCCc2ccccc2)CCOc2ccccc2Oc2ncccc2C1=O 643574768 PIFCOHIIOGIAMA-UHFFFAOYSA-N 445.563 4.663 0 40 IJAB Cc1nc(CN2CCC3(CC2)C[C@@H](Cc2cccc(F)c2)N(CC(C)C)C3=O)cs1 1615159393 WEAHJAFGRNCTCA-JOCHJYFZSA-N 429.605 4.672 0 40 IJAB COc1ccccc1CNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 646556 TZAUCUAWTPLPHJ-UHFFFAOYSA-N 439.484 4.641 0 40 IJAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O)C(=O)c1ccccc1 670124 BRFYSPMQMUHVTM-CQSZACIVSA-N 433.847 4.569 0 40 IJAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)N1CCCC1 1094388 RLVGDENFYOXXTD-UHFFFAOYSA-N 433.371 4.557 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953986 QEIOBCFXHRQFAE-UHFFFAOYSA-N 445.906 4.679 0 40 IJAB CCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc12 2424838 KPMXFBBGSIWVQJ-UHFFFAOYSA-N 446.507 4.680 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N(C)Cc3ccccc3)c3ccccc3n2)cc1 2642338 NKSKLDGUWIGSTH-UHFFFAOYSA-N 440.499 4.726 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)cc1 3185344 GKONVLUNRNTYQN-JLHYYAGUSA-N 427.353 4.676 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 3363415 OXJQTENGXPDBOL-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB C[C@H]1CCCC[C@@H]1n1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1cccnc1 8886951 PZXRPPOSGXMORG-PXNSSMCTSA-N 448.596 4.917 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1)c1ccccc1 9128807 LVIYQWAXEJPCTO-OAHLLOKOSA-N 448.504 4.551 0 40 IJAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)[nH]2)c1 9199557 UEAKPBAQXQXBFX-UHFFFAOYSA-N 438.553 4.677 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cc(Cl)ccc1C)S2 9294977 OXUAGARAZZCIIP-VQTJNVASSA-N 441.988 4.899 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(C(=O)O)cc1 9358069 PFNKWNCZONCHNG-UHFFFAOYSA-N 442.500 4.635 0 40 IJAB Cc1ccc(Nc2nc(N)nc(CSc3ncc(C(F)(F)F)cc3Cl)n2)cc1 9469796 JUMDBQCVCNOOJG-UHFFFAOYSA-N 426.855 4.865 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)N1c2ccccc2OC[C@H]1c1ccccc1 9867282 CKGDTFQRBSHOAB-NRFANRHFSA-N 446.507 4.665 0 40 IJAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccccc1Br 9882525 NFXBKOLSISNBOR-CMDGGOBGSA-N 428.204 4.663 0 40 IJAB O=C(CCC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)c1ccc(Br)cc1 10544976 ZBIOQQWUCWMNEN-MRXNPFEDSA-N 440.341 4.695 0 40 IJAB C[C@H](SC1CCCC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11445059 MKVVPGSXCBKSMD-AWEZNQCLSA-N 431.023 4.517 0 40 IJAB CCCOc1cc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)nc(C)n1 12225925 CVCIOCDRHMGBAC-UHFFFAOYSA-N 435.484 4.733 0 40 IJAB CC(C)Cn1nc([C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)OCO3)c2cccnc21 12236286 GULPMYYLRHTGRQ-OAQYLSRUSA-N 442.519 4.530 0 40 IJAB CC[C@H](Oc1ccccc1OC)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241779 YYWXIDAGBWRCFX-SFTDATJTSA-N 446.551 4.535 0 40 IJAB COc1cccc(CN(C)C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)c1OC 13003197 OYOFQJAGDQHITJ-UHFFFAOYSA-N 444.535 4.969 0 40 IJAB O=C(OCc1csc(-c2ccccc2)n1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 13134202 HAOFRTKOEQXFIS-UHFFFAOYSA-N 431.517 4.603 0 40 IJAB O=C1N[C@]2(CCC[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]32)NN1c1ccccc1 13395468 UBLXJJQOWTZNHB-QJXQVQFTSA-N 426.520 4.779 0 40 IJAB Cc1c(CC(=O)Nc2ccccc2C(N)=O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 13573136 DNULRYLZESQBNV-UHFFFAOYSA-N 446.503 4.734 0 40 IJAB Cc1ccc(CN(c2ccc3sc(C(=O)NC(C)(C)C)cc3c2)S(C)(=O)=O)cc1 13584105 AYKYKDJIYYQUTD-UHFFFAOYSA-N 430.595 4.704 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccccc1)S(C)(=O)=O 13711310 HZVKNRLVRKGGNN-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C/c2ccccc2)C[C@H](C)C3)CC1 14210273 ANDQAIGGQILDPC-HXTJDARSSA-N 439.559 4.662 0 40 IJAB COc1ccc(OC)c(N(CC(=O)c2ccc(OC(F)F)cc2)C2=NCCCCC2)c1 16768629 AUEJIXYUEGHNNY-UHFFFAOYSA-N 432.467 4.967 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c(C)c1 19642094 GXLKCKHMZSVKMU-UHFFFAOYSA-N 444.725 4.688 0 40 IJAB COc1ccc(NC(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1OC 22507687 VCVYTLRJKVOGTK-UHFFFAOYSA-N 431.492 4.827 0 40 IJAB CCSc1cccc(C(=O)N(CCn2cccn2)c2nc3ccc(OC)cc3s2)c1 22603290 RDQCYCYPDCDQJW-UHFFFAOYSA-N 438.578 4.960 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3ccccn23)cc1OC 22760233 VKGIGBFDPHTYTK-UHFFFAOYSA-N 443.503 4.639 0 40 IJAB COc1c(Cl)cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1Cl 23081018 ZNCQZXCQSHOECS-UHFFFAOYSA-N 438.336 4.701 0 40 IJAB Cc1ccc(-c2nnc([C@H](C)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1 23257447 HHUSSOPTKYZRGK-KRWDZBQOSA-N 430.474 4.943 0 40 IJAB CC(C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610621 KLGYOFCGPXQUGR-UHFFFAOYSA-N 434.989 4.644 0 40 IJAB Cc1nc(CC(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)cs1 29957011 NWABSGTYFLBGEZ-IBGZPJMESA-N 430.455 4.795 0 40 IJAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1=O 32674776 XZBMCIPGLBWXKX-CJNGLKHVSA-N 427.476 4.637 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)c1C 32810809 MDLCDKNNBKJXHZ-UHFFFAOYSA-N 435.311 4.612 0 40 IJAB CC(=O)c1cccc(NC(=O)CCc2nc(CSc3nc4cc(C)c(C)cc4[nH]3)no2)c1 33087477 BQLJVIMPWIMADN-UHFFFAOYSA-N 449.536 4.629 0 40 IJAB COc1cccc([C@H](NC(=O)N[C@H](c2ccc(Cl)cc2)C(C)C)c2nccn2C)c1 40071226 RRAYDFHLEBPKRC-SFTDATJTSA-N 426.948 4.868 0 40 IJAB CC[C@H](NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1)c1ccc(OC)c(OC)c1 44856773 UTHOPGUKPIFXRX-CTNGQTDRSA-N 430.976 4.837 0 40 IJAB COc1ccccc1-c1noc(Cc2nc(-c3cc4cc(C)ccc4oc3=O)cs2)n1 67246108 DYHQDXIDORLZGZ-UHFFFAOYSA-N 431.473 4.874 0 40 IJAB CC(=O)N1CCc2ccccc2[C@H]1CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1 71847926 YVHSUZQPLBKWCU-XMMPIXPASA-N 448.567 4.569 0 40 IJAB O=C1[C@@H](Cc2ccccc2)N(CN2CCCc3ccccc32)C(=S)N1c1ccccc1 72332318 VNXOCPXUDJMKLO-XMMPIXPASA-N 427.573 4.642 0 40 IJAB Cc1cccnc1Nc1ccc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(Cl)c2)nc1 72353166 KNSYNVZWULDVOI-NRFANRHFSA-N 442.972 4.849 0 40 IJAB O=C(Cc1ccncc1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72357930 YQDDZFUZEJSAMR-QFIPXVFZSA-N 425.454 4.992 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1Cc1cccc(OC)c1OC 72370596 KTYXIIFEVQIVBM-GOSISDBHSA-N 438.593 4.875 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccccc3)no2)CCN(Cc2cccc(OC)c2)CC1 72393979 JUFGPSRLSROZMC-UHFFFAOYSA-N 434.536 4.738 0 40 IJAB CN(C)C(=O)Nc1ccc(C(=O)NCc2ccccc2COc2ccccc2)c(Cl)c1 83844135 TYLUGICXPDGRPU-UHFFFAOYSA-N 437.927 4.943 0 40 IJAB O=C(Cc1csc(-c2ccc(Cl)cc2Cl)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 101656047 PPUKNWSWUCOGCL-TXEJJXNPSA-N 427.353 4.667 0 40 IJAB C[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104666472 OGWZQSXPPHWIDR-VKESLTNKSA-N 432.520 4.981 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 222752848 XZJMEFXHDRLAJT-FQEVSTJZSA-N 437.367 4.704 0 40 IJAB CCN(c1ccc(C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1)S(=O)(=O)CC 223366409 TXCKMEROPLGBOL-SFHVURJKSA-N 446.613 4.794 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223558856 DGTPNIOWGVZJEX-OAQYLSRUSA-N 438.612 4.739 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223834624 FRFCOCBCDAWTQH-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1 224410315 QGTDZJHJPOQDEK-UHFFFAOYSA-N 436.577 4.884 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1 224701493 PNDGQIQAUFFKMB-IBGZPJMESA-N 440.559 4.804 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 224844949 XVCIIYHBQYNQAM-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225033638 GNRVTOZAGYDVAT-DEOSSOPVSA-N 436.596 4.939 0 40 IJAB COc1cc2c(cc1CN1CCC(c3cncc(Nc4cccc(C)n4)n3)CC1)CCC2 257225418 FGCUDSWDALBFMZ-UHFFFAOYSA-N 429.568 4.801 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5ccncc5c4)C3)CCCC2)cc1 257329913 XLZMUCYCTSIEFR-JOCHJYFZSA-N 444.575 4.773 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3cc(C)ccc3C)c2)cc1 260561496 HLDPIDXZRMSUDY-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408545647 LXKPLYHEHJHYQG-UHFFFAOYSA-N 429.369 4.830 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2C)c1 408626078 LHDVHPDOPONEBT-HXUWFJFHSA-N 436.577 4.855 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1cccc(Cl)c1 408661637 FWOCNOXLQNJULB-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1C(C)C 409199894 FKUXXRIHJIZRKZ-JAIQZWGSSA-N 432.586 4.809 0 40 IJAB CCCN(C[C@H]1CCCCO1)C(=O)c1ccc(C(=O)N(CCC)C[C@H]2CCCCO2)cc1 517371173 RXKZTJMWCVCNPW-DNQXCXABSA-N 444.616 4.529 0 40 IJAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccc(F)cc2)Cc2ccccc21 643588179 DDRZNYMADFOPRF-UHFFFAOYSA-N 426.532 4.802 0 40 IJAB Cn1cc(NC(=O)c2csc(-c3ccc(Br)s3)n2)c(-c2ccccn2)n1 675581456 YXHZYMAHCYUMLW-UHFFFAOYSA-N 446.355 4.682 0 40 IJAB Cc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C 878967 XEWORGVZSFDUTC-CVDCTZTESA-N 449.620 4.762 0 40 IJAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=O)NC3CCCCC3)c(=O)[nH]c2c1 1327605 BMCAIAGJEOBTSA-UHFFFAOYSA-N 449.551 4.590 0 40 IJAB Cc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1 1363432 FVVKDABKQJCYKA-INIZCTEOSA-N 426.314 4.827 0 40 IJAB COc1ccc(Br)cc1/C=C1\N=C(c2cccc(Br)c2)OC1=O 1511256 GLGQBAKNTYOKGE-ZROIWOOFSA-N 437.087 4.565 0 40 IJAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CC)c12 2093389 ZNXRHEJLMOYWPB-LJQANCHMSA-N 437.492 4.664 0 40 IJAB biogenic COC[C@H](C)n1c(COc2ccccc2F)nnc1SCCOc1cc(C)ccc1C 3311999 DTGSOXFUIUNZLP-SFHVURJKSA-N 445.560 4.992 0 40 IJAB CCCOc1ccc(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1OC 3323788 HYTRCODHMGOVDP-UHFFFAOYSA-N 428.510 4.877 0 40 IJAB CC[C@@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)N(C)C 3552210 VJVQOQATLCGTDL-IBGZPJMESA-N 434.569 4.681 0 40 IJAB CC(C)COc1ccc(-c2nnn(CC(=O)Nc3ccccc3-c3ccccc3)n2)cc1 6134912 KEDAGQDGRYYURU-UHFFFAOYSA-N 427.508 4.681 0 40 IJAB CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 8444575 LJFLXWUVAAVKBK-ATLSCFEFSA-N 427.522 4.666 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1)c1ccccc1 8810189 IUXIBNLBDWEMID-CQSZACIVSA-N 432.904 4.771 0 40 IJAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cc(Cl)ccc1-n1cncn1 9222104 PIEVWPOZMUYBHA-UHFFFAOYSA-N 448.257 4.719 0 40 IJAB CCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nnc1-c1cccs1 9282905 BLJVMPPIBHSAKB-UHFFFAOYSA-N 428.370 4.768 0 40 IJAB COc1ccc(Cn2nnnc2S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1 9416156 OZPYXPQXPRALQV-JOCHJYFZSA-N 445.548 4.511 0 40 IJAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(C(F)(F)F)cc1 9507424 GJRIYQGLPXSMIW-UHFFFAOYSA-N 428.410 4.653 0 40 IJAB CCCOC(=O)c1cc(NC(=O)c2cc3ccccc3cc2OC)ccc1N1CCOCC1 9907823 APHZLIAURGHNIQ-UHFFFAOYSA-N 448.519 4.504 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C)c3)ccc2Cl)cc1 10112394 WSJYDFCKEFRKIO-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cscn3)cc2n1 12230078 GEAAUPCGBMJHIQ-CQSZACIVSA-N 437.491 4.870 0 40 IJAB CCOc1ccc(CCC(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cc1 12275777 MGXGJWWMHTVPOO-JOCHJYFZSA-N 430.552 4.700 0 40 IJAB COc1ccc(C(=O)Nc2c(S(=O)(=O)c3ccc(F)cc3)c(C)c(C)n2C(C)C)cc1 12321298 ZASRFXFZGRCCNE-UHFFFAOYSA-N 444.528 4.919 0 40 IJAB CC[C@@H](CCNC(=O)c1cc(C)nc2ccccc12)NC(=O)c1cc(C)nc2ccccc12 12637756 ZXJXJNWJTUNNBI-IBGZPJMESA-N 440.547 4.728 0 40 IJAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)c(C)c3cc2c1C 12864238 HCOCIDUQXBEECN-QYBDOPJKSA-N 437.536 4.551 0 40 IJAB biogenic O=C([C@@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)c2ccccc2O1)N1CCCCC1 14077378 PPPVXBQVJNTDRE-QHCPKHFHSA-N 434.467 4.506 0 40 IJAB CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 15472852 QXPVADPUSAJNKS-UHFFFAOYSA-N 440.590 4.506 0 40 IJAB N=c1occ(C(=O)c2cc(Cl)ccc2O)cc1C(=O)Nc1c(Cl)cccc1Cl 15913114 CFNNGDLMOAGCTH-UHFFFAOYSA-N 437.666 4.908 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C2=O)c1 16349666 KLKGFAAGYCJKRY-UDWIEESQSA-N 449.894 4.748 0 40 IJAB CC1(C)[C@@H](C(=O)NCc2ccc(Cl)cc2)C[C@@H]1CC(=O)NCc1ccc(Cl)cc1 16577242 RKIOXTJPYYSHCE-YLJYHZDGSA-N 433.379 4.978 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1F 16845036 HKYUBSCKSALYOH-UHFFFAOYSA-N 439.537 4.840 0 40 IJAB Cc1oc(C2CC2)cc1C(=O)N1CCC(n2c(C)nc3sc(C)c(C)c3c2=O)CC1 19561217 HOJPWBNCHANLGU-UHFFFAOYSA-N 425.554 4.639 0 40 IJAB COCCOc1ccc(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1 19568892 NOTASRAMIWZEQD-KRWDZBQOSA-N 449.473 4.955 0 40 IJAB CNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cccc3cccnc23)C1 19591588 IFQYYIMHZJMIKJ-GDLZYMKVSA-N 449.554 4.723 0 40 IJAB CC(=O)N1CC[C@](Cc2cc(-c3ccccc3)no2)(C(=O)Nc2cccc(OC(C)C)c2)C1 19703501 GPLMGGLKCFJQKJ-AREMUKBSSA-N 447.535 4.549 0 40 IJAB CC(C)c1ccc(N(CC(=O)Nc2ccc(OC3CCCC3)cc2)S(C)(=O)=O)cc1 22330172 GECSQDULYNLMQV-UHFFFAOYSA-N 430.570 4.536 0 40 IJAB C[C@@H](NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl 22917458 HGSQYOQVHVOMNE-OAHLLOKOSA-N 440.802 4.642 0 40 IJAB COc1ccccc1[C@H](CNc1nc(-c2ccncc2)nc2ccccc12)N1CCCC1 25165180 QTSACRKCWAFQPI-QHCPKHFHSA-N 425.536 4.949 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)N[C@H](c1ccc(F)cc1)c1cccs1 25618915 CTVZVGCSTKIBHW-JOCHJYFZSA-N 426.538 4.622 0 40 IJAB CCn1c(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cs/c1=N\c1ccccc1 27020362 FFOLMRASFGQVQH-VHXPQNKSSA-N 441.622 4.890 0 40 IJAB O[C@]1(c2ccc(OC(F)F)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 27517456 ZREOFERMENGWDG-NRFANRHFSA-N 441.420 4.957 0 40 IJAB Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1ccccc1Br 28228837 FNCSWDGEPCJLCX-UHFFFAOYSA-N 436.256 4.829 0 40 IJAB CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)c(Br)c1 30754590 NKRNIUOLJCJWOV-UHFFFAOYSA-N 431.330 4.717 0 40 IJAB COc1ccc(OC)c([C@@H](CNC(=O)c2cc(-c3ccc(C)cc3)on2)N2CCCCC2)c1 32622408 KDCOOQDIZWTJDX-HSZRJFAPSA-N 449.551 4.624 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CNc4ccc5c(c4)NC(=O)[C@H](C)O5)[nH]c(=O)c23)cc1 32814876 BSJBEAJVNVQHDU-ZDUSSCGKSA-N 446.532 4.600 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)[C@H](C)Oc2ccc(Br)cc2)cc1OC 32895153 RDOUIYUCGVVACT-KBXCAEBGSA-N 434.330 4.597 0 40 IJAB COc1ccccc1/C=C(/C(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1 32907944 LDFCCWVTJPNFMU-JJIBRWJFSA-N 426.516 4.901 0 40 IJAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)n1nnc(-c2cccc(C(F)(F)F)c2)n1 36791512 UJZIAROXAAROBD-SECBINFHSA-N 430.217 4.865 0 40 IJAB CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 38300098 DJVKHGGGJZLGII-RAVGUYNFSA-N 434.532 4.745 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 57417021 FAPMOKJRWVUGOC-UHFFFAOYSA-N 439.537 4.685 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccsc3c2=O)c(C)c1 57488545 QBGUGUFWGKXYKW-MRXNPFEDSA-N 427.595 4.557 0 40 IJAB CCOC(=O)C(=O)N1c2ccccc2[C@](C)(c2ccc(Br)cc2)CC1(C)C 59428099 BAODHUMPHJJXLK-QFIPXVFZSA-N 430.342 4.834 0 40 IJAB NC(=O)c1ccc(-c2nc(CSCc3cc(Cl)cc4c3OCOC4)cs2)cc1 63649410 QNXQXJIANLELOT-UHFFFAOYSA-N 432.954 4.862 0 40 IJAB O=C(C1c2ccccc2Oc2ccccc21)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1 77197809 HGBSUIAQIWKGTN-ZDUSSCGKSA-N 429.398 4.732 0 40 IJAB COc1ccc(C(=O)CC(C)(C)CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1 95940178 SFVCAQQRKRZSGR-UHFFFAOYSA-N 439.556 4.531 0 40 IJAB COC(=O)C[C@H](c1ccccc1OC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116388 SJELBIRFBQWOTO-QGZVFWFLSA-N 446.455 4.575 0 40 IJAB biogenic COc1ccccc1CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCCC2 96344440 IWTUTTLZWQUFTG-VWLOTQADSA-N 448.607 4.952 0 40 IJAB COc1ccc(/C=C2/N=C(SCc3cccnc3)N(c3cccc(OC)c3)C2=O)cc1 97002864 NKAPVSOPLOCBFR-LPYMAVHISA-N 431.517 4.776 0 40 IJAB C[C@]1(O)CC(=O)[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1 100638842 JTNXADANTWLGDK-VNAWGFGGSA-N 430.475 4.631 0 40 IJAB Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 101603764 JSVJOQFIKGBOHT-XBXGTLAGSA-N 442.459 4.638 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 222895022 OZKVPOBOUYCDLE-INIZCTEOSA-N 434.552 4.530 0 40 IJAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)o2)c1 222946887 FNGAMRIFSANIDJ-YADHBBJMSA-N 435.549 4.757 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223411242 BVJUBPPVGPGEBF-VWLOTQADSA-N 432.539 4.535 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 223673409 KGYVDOKRLJGIPQ-OAQYLSRUSA-N 430.976 4.613 0 40 IJAB CC1(C)C[C@@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2O1 223797825 AYYANCYTOUIBRN-WOHXKIKESA-N 432.545 4.938 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 223808765 ZQXPKQJCHXOZIW-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3Cl)cc2)cc1 224555108 SBMQIWFVGBVTEJ-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB COc1cccc(-c2cnc(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)o2)c1 224849265 UJARNDATUMCMEX-UHFFFAOYSA-N 439.943 4.593 0 40 IJAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccccc1 225501564 UOXVKFFRYFFPBR-DNQXCXABSA-N 445.592 4.609 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225664714 GDRWXKXYJCGTMW-VGOFRKELSA-N 448.579 4.920 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3ccncc3)CC2)on1 257283802 OZXJRIAHDJSGHM-IYARVYRRSA-N 433.556 4.836 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257286441 PLPKDINOYBXRAW-HSZRJFAPSA-N 443.591 4.552 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408650246 ZZLQBSHSHINXRK-AWEZNQCLSA-N 435.307 4.550 0 40 IJAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 408699333 WKEBYKBODWUTCL-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccccc3)C2=O)cc1 409108222 SLARISRUEYYLHI-RCCKNPSSSA-N 447.516 4.551 0 40 IJAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3c(CC)cccc23)C1=O 409123160 FMLVLJUWVFPQRO-ZHZULCJRSA-N 439.581 4.663 0 40 IJAB Cc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)cc1C 670128 XBRGURUAMZJUSD-QGZVFWFLSA-N 427.456 4.532 0 40 IJAB CCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1SC(=S)N1C[C@H](C)O[C@@H](C)C1 717475 WANRXLSBXQMZLB-YUMQZZPRSA-N 443.805 4.705 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778398 RAXJLEZLZFPJPS-UHFFFAOYSA-N 448.953 4.992 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)c(OC)c1 929681 KHLITFMLZWRYKZ-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CCCSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 2252578 LLZFZKUSRGUNAK-UHFFFAOYSA-N 436.318 4.552 0 40 IJAB COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccc(F)cc1 2316442 IXSFXISINAOSQI-UHFFFAOYSA-N 428.510 4.776 0 40 IJAB Cc1c(C(=O)Nc2ccc(Br)cc2)nnn1-c1cccc(C(F)(F)F)c1 2705764 QTZQWNOKYJUCCO-UHFFFAOYSA-N 425.208 4.609 0 40 IJAB CCOc1ccc([C@@]2(O)[C@H](C)[N+]3=C(CCc4ccccc43)N2c2ccc(OC)cc2)cc1 3185648 AWIWXPLUVISQRA-PPHZAIPVSA-N 429.540 4.837 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1)c1ccccc1 3224356 GJUXZXVZQCRGHH-QHCPKHFHSA-N 442.540 4.895 0 40 IJAB CCOc1ccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1OCC 3235460 ZMDIJHPFLCFLNW-UHFFFAOYSA-N 426.296 4.895 0 40 IJAB COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1 3271180 UEBRPMMJQJOXKS-UHFFFAOYSA-N 436.411 4.633 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc1 6348621 IEBHDAIVIYGGGS-HSZRJFAPSA-N 435.549 4.558 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 8810247 QSZLNSXQMFTSLG-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 8868766 YFTDKHSJIQJPRR-UHFFFAOYSA-N 436.621 4.629 0 40 IJAB Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCO)[C@@H]3c1cccc(Oc2ccccc2)c1 8917314 BXFVZQQBXQFDBJ-XMMPIXPASA-N 441.483 4.740 0 40 IJAB O=C(Nc1c2c(nn1-c1ccccc1)C[S@](=O)C2)C1(c2ccc(Cl)cc2)CCCC1 9413873 XJZJLUSGXZGWLV-PMERELPUSA-N 439.968 4.739 0 40 IJAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 9507748 HDRVLZCTBBCVGX-AWEZNQCLSA-N 430.961 4.603 0 40 IJAB COc1cc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccccc2)cc(OC)c1 9599202 WRPKJEIDUPKDNU-UHFFFAOYSA-N 437.565 4.937 0 40 IJAB O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1ncc(-c2ccccc2)o1 9634459 NLVSHCNJMDJHFG-UHFFFAOYSA-N 426.881 4.683 0 40 IJAB CCOc1ccc(-c2nnc(SCc3cc4c(cc3Br)OCO4)o2)cc1 9728875 HVUHIHYQQSKHBQ-UHFFFAOYSA-N 435.299 4.919 0 40 IJAB Cc1ccc(-c2n[nH]c(SCC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)n2)cc1 9778428 LPYDNEZDZICHKX-FQEVSTJZSA-N 438.553 4.979 0 40 IJAB CCCn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c2nn(-c3ccccc3)c(=O)c-2c1 10062658 RAFBEHXDKTYBBO-UHFFFAOYSA-N 440.425 4.820 0 40 IJAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)NCc1ccccc1OC(F)F 10115147 LVNQYSDTGLYSHO-UHFFFAOYSA-N 431.439 4.662 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c(C)c1 11111710 QGFDXQUISGIKKB-KDOFPFPSSA-N 446.956 4.639 0 40 IJAB Cc1ccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1Cl 12137370 XAMILHMBSWJKTK-UHFFFAOYSA-N 432.973 4.808 0 40 IJAB Cc1cc(C(F)(F)F)n2nc(C(=O)N3[C@H]4CC[C@@H]3CC(c3ccc(F)cc3)C4)cc2n1 12181056 KCSPVUDYSQKRMB-ZXFUBFMLSA-N 432.421 4.746 0 40 IJAB COc1ccc(-c2nc(NC(=O)C3(CC(=O)NC(C)(C)C)CCCC3)sc2C)cc1 12851102 FERGXYQHUMPGBJ-UHFFFAOYSA-N 429.586 4.931 0 40 IJAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12977725 PKALPVLOHLVOQW-INIZCTEOSA-N 428.337 4.681 0 40 IJAB CCc1ccccc1NC(=O)CNC(=O)c1ccccc1Cc1nc2ccccc2s1 13117311 JVVSGXVGTFAWCH-UHFFFAOYSA-N 429.545 4.818 0 40 IJAB O=C([C@@H](Sc1ncnc2c1cnn2-c1ccccc1)c1ccccc1)N1CCCCC1 13117953 LLUGWEJSKJXBFX-NRFANRHFSA-N 429.549 4.661 0 40 IJAB CCOc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 13670244 XHXFORDAWSBHLV-SANMLTNESA-N 446.572 4.790 0 40 IJAB CCN(CC)CCN(C(=O)c1ccc(Cl)s1)c1nc2cc3c(cc2s1)OCO3 13958420 XCXGTBUHIKBSLZ-UHFFFAOYSA-N 437.974 4.729 0 40 IJAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 14121526 CMCWLIJQORMBTN-UHFFFAOYSA-N 439.566 4.526 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N[C@@H](C)c3ccccc3)cccc2c1=O 15057384 JLCLRSSLGZBJLL-SFHVURJKSA-N 441.483 4.803 0 40 IJAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 16568226 VTHMFRWDCHJXSR-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB CCOc1cc(CNCCCNC)cc(Br)c1OCc1ccc(Cl)cc1 16688433 JUFROGTYUHAEKX-UHFFFAOYSA-N 441.797 4.779 0 40 IJAB CC[C@@H](C)N(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1 18892475 RMMKEDFNUBGBSO-QGZVFWFLSA-N 437.005 4.811 0 40 IJAB CNc1cc(C2CCN(C(=O)c3cc4cc(C)ccc4o3)CC2)nc(-c2ccncc2)n1 19221293 ZQIMLMDRUWXWJV-UHFFFAOYSA-N 427.508 4.655 0 40 IJAB Fc1ccc(C2=CCN([C@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1 19371465 QAYFMBTUVCIBAD-XMMPIXPASA-N 445.567 4.995 0 40 IJAB O=C(c1cccc(F)c1)N1CCC(O)(Cn2ncc3cc(Nc4ccccc4)ccc32)CC1 19373346 ZIBIVDWYGZJBEB-UHFFFAOYSA-N 444.510 4.586 0 40 IJAB CCOc1ccccc1C(=O)N1CC[C@@](Cc2ccccc2-c2cccs2)(C(=O)NC)C1 19520027 IHVOUJYUAZGPDY-SANMLTNESA-N 448.588 4.635 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CN(CCOCc2ccccc2)CCO1 19697865 HMIDTCZGQYBLNH-OAQYLSRUSA-N 438.593 4.630 0 40 IJAB COc1cccc(-c2nnc(CSc3nnc(-c4ccc(Br)cc4)o3)o2)c1 19927954 BSNFQUUBEOTPAJ-UHFFFAOYSA-N 445.298 4.850 0 40 IJAB CN1CCc2c(sc3nc(NCc4ccccc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 20391533 NQHCAGMKABIUNE-UHFFFAOYSA-N 436.968 4.701 0 40 IJAB N[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 21302545 ZFJBDWMQQYJVFW-LADGPHEKSA-N 435.907 4.581 0 40 IJAB COc1ccc(-c2nc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)cs2)cc1OC 21636244 YVNZTDUOTYTWDV-UHFFFAOYSA-N 449.532 4.988 0 40 IJAB CC[C@@H](C)c1ccccc1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 26780768 SLQHSBJYRJOGGC-NQIIRXRSSA-N 436.518 4.781 0 40 IJAB Cc1cc(Oc2ccc(Cl)cc2Cl)nc(N2CC(=O)N(c3ccccc3)C2=N)n1 27644284 FFFPMRRPRRBYSX-UHFFFAOYSA-N 428.279 4.672 0 40 IJAB COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1OCc1ccccc1 28464384 FHBUADSWVIWVKY-VWLOTQADSA-N 442.515 4.979 0 40 IJAB CC(C)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)c2ccccc21 32101752 KCLNQULTKRBEPS-XMMPIXPASA-N 434.927 4.865 0 40 IJAB Cc1sc2c(c1C)c1nc(-c3ccccc3)nn1c(=O)n2CC(=O)c1ccc(Cl)cc1 32102781 WXSAOUFZTCPPGQ-UHFFFAOYSA-N 448.935 4.926 0 40 IJAB Cc1ccc(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32640822 MVMNTRZADMINAH-ROUUACIJSA-N 441.405 4.577 0 40 IJAB COc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c(C)c1 35598140 HGTMKCUTTHVNFB-UHFFFAOYSA-N 429.484 4.675 0 40 IJAB COc1ccc(Oc2cc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)ccc2OC)cc1 36395759 JODKAORFHBBITB-LJQANCHMSA-N 442.512 4.834 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cc(C)nc3onc(-c4ccc(F)cc4)c23)cc1OC 36613355 XXSXELUFJQSWHD-CQSZACIVSA-N 435.455 4.846 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(F)cc2)c1 36616175 ZGIVHSJFJGKSOB-HNNXBMFYSA-N 448.498 4.685 0 40 IJAB Cc1ccccc1OC[C@H](C)NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 44852585 NVCCDUDMAFTNRW-SFHVURJKSA-N 445.401 4.553 0 40 IJAB COc1cccc(-c2noc(-c3nn(-c4cccc(SC)c4)c(=O)c4ccccc34)n2)c1 64950136 HTRMFHSKZGAINY-UHFFFAOYSA-N 442.500 4.833 0 40 IJAB COc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NCc2ccco2)c(OC)c1 67293161 RZNZHPMWCKMXDC-RWEWTDSWSA-N 438.867 4.859 0 40 IJAB O=C(Nc1ccccc1Br)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 69441329 SMNOCSMEKLHNIK-MRXNPFEDSA-N 442.140 4.999 0 40 IJAB Cc1nn(C)c2c1N(C(=O)OC(C)(C)C)C[C@H](C)N2C(=O)c1cc(Cl)cc(Cl)c1 72310517 VOTRSCPWJDDIOS-NSHDSACASA-N 439.343 4.826 0 40 IJAB Cc1c(C)n(C2CCCCC2)c2ncnc(OC3CCN(Cc4cnc(C)n4C)CC3)c12 72336041 DKZIQWMTJGBFJO-UHFFFAOYSA-N 436.604 4.639 0 40 IJAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)COc2ccc(F)cc2)n1 72377220 OUADDLLMJICQSF-HXUWFJFHSA-N 440.906 4.651 0 40 IJAB COc1ccc(CN2CCC[C@@H](c3nnc(-c4ccc(C)s4)o3)C2)c(OC)c1OC 72390107 XESUEOQOCCTMCM-MRXNPFEDSA-N 429.542 4.512 0 40 IJAB O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 89780753 NSISEUKNJIMMJY-UHFFFAOYSA-N 449.985 4.767 0 40 IJAB COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102186110 ICYDCUUFBAPBHR-ZZCKCESHSA-N 427.522 4.504 0 40 IJAB O=C(Oc1ccccc1-c1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 102518586 DZDDXYVZSNSMHC-CWGXUGAXSA-N 435.479 4.884 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 222575394 MEVHXQALCBYBMC-QHCPKHFHSA-N 430.614 4.734 0 40 IJAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc21 223111694 AMRMPOXEVBPJEB-UHFFFAOYSA-N 426.325 4.583 0 40 IJAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 223267554 LHGZJYADEZQTET-AREMUKBSSA-N 444.575 4.752 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223867522 HGROCIHDLFBSKP-SFHVURJKSA-N 428.573 4.702 0 40 IJAB Cc1cccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 223976694 KWUBQNOZQXPJHZ-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 224210132 YMVQSJFXVZAWID-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCc1ccco1 224234126 NVZUACNBFIVWMV-XMMPIXPASA-N 432.520 4.885 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 224243498 NPFTYLJAWAWWEZ-PHCAOYFPSA-N 430.504 4.778 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 224565522 ZWYMHODXXFFWAN-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(O)cc1 224577452 APAARFYDMITGPA-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 224630742 WQKRWIZYIBKWGV-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c1 224699609 WAENWVYWEPVYEI-GOSISDBHSA-N 445.401 4.550 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 224730056 IQVRUBPPBJQXRQ-JOCHJYFZSA-N 445.003 4.915 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(OCCSc2ccccc2)cc1 225003706 HMRUEIVOLWOPJV-UHFFFAOYSA-N 434.561 4.947 0 40 IJAB Cc1ccc(C(=O)NCCSCc2ccccc2C)c(I)c1 225015307 DCHCZYYYCAWXCF-UHFFFAOYSA-N 425.335 4.571 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 225054910 HIRCGCPUAXXTDE-LEWJYISDSA-N 426.626 4.869 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 225211074 LZZPDQLYVSONBW-OALUTQOASA-N 430.589 4.699 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](CC(C)C)c3ccc(OC)cc3)ccc21 225729481 DYXGPDGBYBCTSG-IBGZPJMESA-N 448.610 4.547 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC(C)CC3)n2)o1 225915332 GCMLAVBWKTUFEF-UHFFFAOYSA-N 437.569 4.893 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1NC(=O)c1ccccc1F 408554100 BRIZIXFSCNAHIH-UHFFFAOYSA-N 442.512 4.894 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2cccc(F)c2)N[C@@H]1c1ccccc1OCC 408993247 VXDATMZFMWESTL-OAQYLSRUSA-N 428.529 4.995 0 40 IJAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2c(Cl)cccc2Cl)cc1 409253673 XYVUZLWPKICFSP-UHFFFAOYSA-N 429.369 4.642 0 40 IJAB Cc1nc(C(=O)N2CCC[C@@]23CN(c2cccc(F)c2)C(C)(C)C3)c(C(F)(F)F)o1 2037988547 UAHDXSVWSVGHTN-HXUWFJFHSA-N 425.426 4.805 0 40 IJAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)c1 884129 KEYJRPUGJSYOTD-MSOLQXFVSA-N 432.402 4.510 0 40 IJAB O=C1CS[C@@H](c2ccccc2Cl)N1N1C(=O)CS[C@H]1c1ccccc1Cl 1586264 NMFMPNHDSRRGDH-ROUUACIJSA-N 425.362 4.757 0 40 IJAB CC(C)COC(=O)CCCCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2062941 NBIZDFQEVMBBQY-CVQXOBEKSA-N 445.559 4.638 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NC1CCCCCC1 2616595 LRVRZXJIFSIJKB-UHFFFAOYSA-N 439.556 4.515 0 40 IJAB CC(C)OC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCC2 2767542 HHOLVBDVMYXMRD-UHFFFAOYSA-N 425.506 4.941 0 40 IJAB C[C@H]1CCc2c(sc3ncn4nc(CCn5nc(C(F)(F)F)cc5C5CC5)nc4c23)C1 2789832 SDMHVXNYGJFSHA-NSHDSACASA-N 446.502 4.799 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)ccc1F 3023397 GWXWZLBRLMEMBQ-ORAYPTAESA-N 438.952 4.897 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c(Br)c1 3274638 QTCQTAVVMJDLIP-UHFFFAOYSA-N 441.354 4.993 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccc(F)cc1 3296323 MZEOTZUKMDFVAD-UHFFFAOYSA-N 432.498 4.759 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C)n3Cc3ccccc3)cs2)cc1 3332568 VZBMDRVJSFGKSC-UHFFFAOYSA-N 449.605 4.873 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc(Cl)cc1 3534519 LAFGWDKVCMEWBJ-UHFFFAOYSA-N 438.940 4.648 0 40 IJAB CC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(C(C)C)cc1 3653864 FMXQGKUDPAVGDI-UHFFFAOYSA-N 441.530 4.873 0 40 IJAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 6193452 UXFSUWMEOPRCEH-UHFFFAOYSA-N 440.588 4.516 0 40 IJAB Cc1cccc(-n2nc3c(c2NC(=O)c2cccc(C(F)(F)F)c2)C[S@](=O)C3)c1C 8918903 GCQVYDCYQQNQRI-SSEXGKCCSA-N 433.455 4.523 0 40 IJAB NC(=O)c1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)sc2c1CCCC2 9209596 HEWOMNSZWFZGNU-UHFFFAOYSA-N 444.512 4.752 0 40 IJAB COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 9289577 MIYPVLIJNWDHKV-HSZRJFAPSA-N 444.466 4.817 0 40 IJAB CCOc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)CC)c3)sc2C)cc1 9347432 YPAXDWFWMOXFGM-UHFFFAOYSA-N 430.551 4.563 0 40 IJAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCC)c(OCC)c1 9409265 YOQJFWFLNDBJCC-XMMPIXPASA-N 435.524 4.925 0 40 IJAB CCc1cc2oc(=O)cc(CSCc3cc(=O)n4c(C)csc4n3)c2cc1Cl 9647088 AGJKMUIKKRTIQM-UHFFFAOYSA-N 432.954 4.820 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1nnc(-c2cccs2)o1 9721362 WCDMWYUZADGLKW-LBPRGKRZSA-N 426.571 4.921 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10111879 TXZFANWRYXWXDM-INIZCTEOSA-N 437.005 4.589 0 40 IJAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 10252733 URHBEYLRJPWHON-UHFFFAOYSA-N 441.361 4.702 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4cccnc4)C3)cc2N1 12183518 QFNNCKCQENOQFH-BPQIPLTHSA-N 435.494 4.632 0 40 IJAB O=S(=O)(c1ccc(NCc2nc(-c3ccccc3Cl)no2)cc1)N1CCCCCC1 12597949 AMPUZTBSVKPCJC-UHFFFAOYSA-N 446.960 4.567 0 40 IJAB CCN([C@@H](C)C(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 12817126 LKLRNYHNGBWSRY-ZDUSSCGKSA-N 448.894 4.705 0 40 IJAB Cc1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c(C)n1C(C)C 12898580 VEKUMVUMXZBJCA-UHFFFAOYSA-N 433.508 4.962 0 40 IJAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 13017118 KLOLPKRECTUHKF-JOCHJYFZSA-N 444.878 4.627 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)cc1 13130802 KTMKFBLJAVWOKO-UHFFFAOYSA-N 439.515 4.999 0 40 IJAB CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 13627481 CFQMZJGTRPLWLR-KAOXLYBCSA-N 448.950 4.598 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 14155278 WDYMNUNEEGTBOJ-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB O=C(CCCCc1nc2ccccc2s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14242326 SKZLJVWSMUDTAM-UHFFFAOYSA-N 434.565 4.516 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc(-c4ccsc4)no3)c2C)cc1 14672279 HCRRTAZZGIEMFT-CMDGGOBGSA-N 434.521 4.725 0 40 IJAB C[C@H]1CN([C@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1 16689783 CVVMUTDTNNDNIO-IIYDPXPESA-N 444.944 4.608 0 40 IJAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)NC3CCCCC3)c2=S)cc1 16769110 ZUZSDLWFPLSTOJ-UHFFFAOYSA-N 436.581 4.740 0 40 IJAB O=C(Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2)c1ccc(Br)o1 17178191 RQPQEZFRQXHCMX-UHFFFAOYSA-N 425.282 4.887 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)cc1C 19689915 SCLUGBTWVMITEX-QHCPKHFHSA-N 432.543 4.872 0 40 IJAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)C1=C(c2ccccc2)SCCO1 20744673 QIIOGAPMNAHVTQ-HXUWFJFHSA-N 428.985 4.725 0 40 IJAB CC(C)[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O 21936039 JNBSQYCIQZLEQW-SCLBCKFNSA-N 440.956 4.715 0 40 IJAB CC(C)[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O 21936049 JNBSQYCIQZLEQW-FZKQIMNGSA-N 440.956 4.715 0 40 IJAB O=C1C[C@H](C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)c2ccccc2N1 22182380 UDXWCKUAMWFUAF-AWEZNQCLSA-N 443.381 4.615 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 22539872 SAPVSRKMEHQEJW-OALUTQOASA-N 449.016 4.543 0 40 IJAB O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)c1cccc(CN2CCCC2=O)c1 24344701 PLVAHNTUFPIBKZ-UHFFFAOYSA-N 443.334 4.613 0 40 IJAB CC[C@H](c1nnc(SCC(=O)c2cc(C)sc2C)n1Cc1ccccc1)N(C)C 24984481 QDYFYOXLTIXQBQ-LJQANCHMSA-N 428.627 4.992 0 40 IJAB Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)c1ccc(Br)cc1)S2 27525572 REJXAPRIVDGNCY-DOTOQJQBSA-N 449.761 4.644 0 40 IJAB Cc1c(C(=O)NCCc2nc(-c3ccccc3)no2)oc2cc(Br)ccc12 32593739 FBSXASACCBJYJO-UHFFFAOYSA-N 426.270 4.526 0 40 IJAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN(C)Cc1ccc(OC)c(OC)c1 32654923 HNRJLGNGHJUCDZ-UHFFFAOYSA-N 438.568 4.763 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccccc2OCc2nc(-c3ccc(C)cc3)no2)c1 33012917 YTIMMRWKVHFBFV-UHFFFAOYSA-N 445.475 4.894 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 33311965 GWJIFXCANQZZBM-HXUWFJFHSA-N 430.552 4.623 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2-c2noc(COc3ccccc3C)n2)cc1 33325060 CSMBSMKRZQNZSA-UHFFFAOYSA-N 445.475 4.650 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccc(OC)c1)N2 35823973 SGTKAQYEFNTGPF-KVSKMBFKSA-N 436.478 4.957 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(C(=O)NCc2ccccc2Cn2ccnc2)cc1 40023583 UNBXIJSGUYQFIL-UHFFFAOYSA-N 425.492 4.505 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21 40372463 OGELNTQRRKPREH-OAQYLSRUSA-N 445.910 4.510 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(C[C@@H]1CCCO1)C3 57143165 XMBHGLNBHJNSSA-KRWDZBQOSA-N 425.912 4.677 0 40 IJAB C[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 57486921 XNPXFVKIXZWZAF-CYBMUJFWSA-N 447.308 4.508 0 40 IJAB CCc1cc(=O)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(-c2ccccc2)n1 57527166 LWFOILFGFXBOPD-UHFFFAOYSA-N 435.833 4.784 0 40 IJAB COc1ccc(CCNc2nc3c(-c4ccc(F)cc4)nnn3c3ccccc23)cc1OC 67261415 IAFNCDCFQOUMPY-UHFFFAOYSA-N 443.482 4.755 0 40 IJAB COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](Cc3nc4ccncc4[nH]3)C[C@H]2C(C)C)cc1 72320939 WFWFOIXHYOIRMD-ONTIZHBOSA-N 432.568 4.794 0 40 IJAB biogenic,in-vitro COc1ccc(-c2ccc(CN3CCC[C@@H]([C@H](NC(C)=O)c4nccs4)C3)cc2)cc1 72337744 HUSFNUKPERIBAJ-VWNXMTODSA-N 435.593 4.908 0 40 IJAB CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)CCCc3ccccc3)C2)c1 72359172 FZZMMFLQLOHESI-QHCPKHFHSA-N 442.563 4.831 0 40 IJAB Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccc(N2CCOC2=O)c1)[C@H]1CCC[C@H](C)C1 84234998 JLEBFQJWRSAQSZ-WCAVRKLYSA-N 449.551 4.574 0 40 IJAB OCCCc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2 100869009 CRZBERNAWPNGAN-GOSISDBHSA-N 445.748 4.675 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)cc2F)c1[C@H]1C(=O)Nc2c(Cl)cccc21 101619233 JEBIODZDDCTLLF-KRWDZBQOSA-N 428.847 4.662 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1cc(C)ccc1C 102344474 DPBLHHWDOSBSEZ-LNMJFAINSA-N 439.533 4.588 0 40 IJAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1ccc(Br)s1 106866097 LQAVQFOHVRVYFG-UAGQMJEPSA-N 449.414 4.814 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@H](C)c3ccc4c(c3)CCCC4)ccc21 223009847 OENLOLFQAFPAKL-OAHLLOKOSA-N 430.595 4.562 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1 223394685 KQCDOLVHCDTAOL-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223545814 KCWVHWFEGXEVBU-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 224066304 KJFUQOBEWQJKMF-AREMUKBSSA-N 444.575 4.540 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224208901 JIIOXHCZBJQBCN-SFHVURJKSA-N 433.017 4.763 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 225189555 UTWCNLICBNPWCW-SFHVURJKSA-N 448.966 4.972 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)c1 225624646 CPTDPYXVWLSRNU-DNQXCXABSA-N 447.608 4.645 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@](O)(c1ccoc1)c1cccs1 253472222 KKMHRUXJWQQSRN-NRFANRHFSA-N 428.897 4.624 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@H](Cc2cccc3ccncc23)CC1 257216856 CWJPGVXXJHVSLO-QFIPXVFZSA-N 443.591 4.552 0 40 IJAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C(C)C)ccc2OCC(=O)O)C1 257235603 GYOOSEGSRPIWKV-ARNLJNQMSA-N 443.515 4.900 0 40 IJAB COc1cccc(CN(CC(=O)O)C(=O)CCn2c(C3CCCCC3)nc3ccccc32)c1 257239992 HRQRFQPCDDSYLN-UHFFFAOYSA-N 449.551 4.596 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)c1 260561505 HWKZSOPMSQZSCU-DEOSSOPVSA-N 434.561 4.628 0 40 IJAB CCn1c(S/C(=C\c2ccc3c(c2)OCCO3)C(=O)O)nnc1-c1ccc(Cl)cc1 408635301 YVBPGNMXVDPSJA-PDGQHHTCSA-N 443.912 4.607 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408642049 NHPQORMCDSBPPR-OAQYLSRUSA-N 436.552 4.760 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(F)(F)F)c1cccc(Cl)c1 408681766 SKAZDRBTGVSLJU-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB CC(C)Oc1ccc(N2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408707525 KBVPTGIJIJZQSB-QHCPKHFHSA-N 442.559 4.775 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc(C)c1 409073309 MDAMJSLOAMUETA-LPYMAVHISA-N 446.478 4.815 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OC 409169435 QTEIJQLHSVBSRM-LICLKQGHSA-N 434.311 4.703 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O)Nc1ccc(F)c(Cl)c1 409220367 XXXVQULHQNNPIT-VIZOYTHASA-N 425.268 4.808 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cc(C)ccc2C)cc1 409318918 YTCJPCHSLZLCCI-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 409350163 TVGFDCCXXDJTFT-ZHZULCJRSA-N 440.521 4.549 0 40 IJAB COC[C@@H](C)N(C(=O)CSc1nc2ccccc2[nH]1)c1c(C)cccc1[C@@H](C)OC 575442891 GAPMTSWUMXOZBC-IAGOWNOFSA-N 427.570 4.739 0 40 IJAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CC3CCCC3)CC2)C1=O 643589005 LPRMESLGAPGPCN-UHFFFAOYSA-N 440.628 4.829 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1c1nc(-c2cnn(-c3ccccc3)c2)no1 685364346 ILEODPFBTPKGTI-LJQANCHMSA-N 449.898 4.562 0 40 IJAB O=C(OCc1ccccc1)N1CCC[C@@H]1c1nc(Br)c2c(Cl)nccn12 709902123 BQNYTGLJPKJADU-CYBMUJFWSA-N 435.709 4.619 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@H](c2cccc(Cc3ccccc3F)n2)C1 1848355567 AEUXTRRIJKPFCB-SANMLTNESA-N 443.522 4.826 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)Nc1ccccc1OC(F)F 3245298 CFIVNICQELOCBR-UHFFFAOYSA-N 440.446 4.901 0 40 IJAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1cccc(C)c1 8614162 AYOWALXCPABADM-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1cccc(C(F)(F)F)c1 9254296 VSAYGRFOILNNRI-BEFAXECRSA-N 446.494 4.985 0 40 IJAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(C)c(C)c3)n3ccccc23)c(OC)c1 9316712 VNYXVLUPJYJESQ-UHFFFAOYSA-N 443.503 4.639 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)sc2c1CCC2 9416830 OMMABKQJPVRWLR-UHFFFAOYSA-N 443.550 4.503 0 40 IJAB Cc1cc(C)c(-c2csc(NC(=O)CSc3nnc(NC4CC4)s3)n2)cc1C 9823637 SBSFFEDUAOVNQN-UHFFFAOYSA-N 431.612 4.892 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCCC3)no2)cc1C 11903838 MMZSXSGTYAZCAA-QHCPKHFHSA-N 449.551 4.624 0 40 IJAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(C(C)C)C(C)C)CC2=O)c1 12062024 VLWHZFNSLJVBPT-HXUWFJFHSA-N 432.568 4.511 0 40 IJAB COc1ccc(OC)c(N2C(=O)c3cccc4c(C(=O)c5ccccc5)ccc(c34)C2=O)c1 12293381 BRDALXZQXAPGOA-UHFFFAOYSA-N 437.451 4.889 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(C)cc(C)cc2Cl)c1 12800127 DHLMGXOUUZKWSQ-UHFFFAOYSA-N 429.369 4.893 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cc(C)ccc1C 12869117 ZAMIQYBWCDJXNY-LJQANCHMSA-N 442.610 4.909 0 40 IJAB CC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1 13061138 DATVPMCPZMIQJL-MHECFPHRSA-N 436.552 4.671 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3csc(C)n3)[C@@H]2c2ccccc2)cc1 13126245 NOAYQMHMCKNOCT-GGAORHGYSA-N 436.533 4.688 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)sc2c1 13146359 IFHMVTBIBBOPMO-UHFFFAOYSA-N 427.485 4.653 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2Cc1ccc(Cl)cc1 13147970 VWDBYXCKXCNZQD-UHFFFAOYSA-N 428.941 4.684 0 40 IJAB O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 13163927 RDNGYYZXYXPOLQ-QHCPKHFHSA-N 449.967 4.568 0 40 IJAB CCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 13409167 JOLKBUSRBZYZEH-OUQQZQMKSA-N 430.585 4.552 0 40 IJAB FC(F)(F)c1ccc(Cl)c(NC(=S)N2CCCC[C@H]2CCN2CCOCC2)c1 13686491 UHPHHCWTLGAMAT-HNNXBMFYSA-N 435.943 4.632 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)cc1 13842450 WXLHKNRLIKTKCO-UHFFFAOYSA-N 440.569 4.647 0 40 IJAB COc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 13936085 VIEGXMDLMYUMAV-UHFFFAOYSA-N 447.969 4.958 0 40 IJAB CC(=O)c1sc(NC(=O)[C@H](NC(=O)c2ccccc2F)C(C)C)nc1-c1ccccc1 14228050 NPYXCDPYBXMHBR-GOSISDBHSA-N 439.512 4.545 0 40 IJAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12 15391721 WCKZIBWVQXFWAA-UHFFFAOYSA-N 428.970 4.830 0 40 IJAB CCOC(=O)c1ccc(/N=c2\scc(-c3ccccc3F)n2C[C@@H]2CCCO2)cc1 15912608 WKEXOYTZFFSXIA-AIUXHPFZSA-N 426.513 4.944 0 40 IJAB Cc1ccc(OCc2nc3ccccc3c(=O)n2NC(=O)c2ccc(F)cc2)c(C(C)C)c1 16284689 QOKFTPSSDGQALQ-UHFFFAOYSA-N 445.494 4.930 0 40 IJAB CCn1c(SCC(=O)NCc2ccccc2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846152 PFEDFECLYIBACF-UHFFFAOYSA-N 449.601 4.862 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1 19022322 UOAPZXXVXYVEJI-OAHLLOKOSA-N 430.430 4.560 0 40 IJAB Cc1cc(-c2cn(CCO)nc2[C@@H]2CCCCN2C(=O)c2ccc(Cl)c(Cl)c2)on1 19121384 QHSQZWSOPMRXSY-SFHVURJKSA-N 449.338 4.513 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCCN2C(=O)c2cc(C(C)(C)C)nn2C)n1 19239741 JBHDKGQNNZQPGI-HXUWFJFHSA-N 432.572 4.554 0 40 IJAB O=C(NCCn1ncc(-c2ccncc2)c1C1CC1)C1c2ccccc2Oc2ccccc21 19375086 ZGLWLTHJVXOWKM-UHFFFAOYSA-N 436.515 4.877 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccc(OC)cc2)C1 19528734 MSKZGDLFVSHHJN-MUUNZHRXSA-N 443.591 4.718 0 40 IJAB Cn1nc(C2CC2)c2c(C(=O)Nc3ccn(Cc4ccccc4Cl)n3)cc(C3CC3)nc21 19645423 FTMMRPKEKXUQSP-UHFFFAOYSA-N 446.942 4.874 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)c2c1 19694434 DIUKVAWTACAOHO-OAQYLSRUSA-N 444.514 4.511 0 40 IJAB O=C(Nc1nccs1)c1cc([C@H]2CCN(C(=O)C3CCCCC3)C2)nc2ccccc12 19754382 VWEHWQITBLKPJU-KRWDZBQOSA-N 434.565 4.840 0 40 IJAB Cc1nccn1-c1ccccc1CNC(=O)COc1ccc(C(C)C)cc1Br 19933036 GIBSQGCCKPRNNR-UHFFFAOYSA-N 442.357 4.762 0 40 IJAB O=C(c1ccc(OCCSc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 20036776 BBYNXXBKSQMHHS-UHFFFAOYSA-N 432.589 4.816 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 20234592 WWCHSQUASWIZRJ-GOSISDBHSA-N 442.968 4.721 0 40 IJAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20455450 YGKGPFGTTIUBIX-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1oc(-c2ccccc2)nc1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 22849736 GPZSWXIRIUMFGY-UHFFFAOYSA-N 449.942 4.671 0 40 IJAB Cc1ccc(C)c(-n2c(CNc3ccccc3C)nnc2SCC(=O)NC2CCCC2)c1 27753271 QCQUNHXYJYYOQZ-UHFFFAOYSA-N 449.624 4.956 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 30868919 QAPXMXPDWIENMX-SFHVURJKSA-N 440.540 4.591 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)ccc21 32722095 SMTFDYVTZDAIMX-UHFFFAOYSA-N 438.483 4.930 0 40 IJAB CCCOc1ccc(CNC(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1 33290425 VPNINOJPVXWBDE-UHFFFAOYSA-N 444.535 4.698 0 40 IJAB COc1ccc(OC)c(/C=C2\SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)c1 33677556 VAEATWHJYROZSY-MFOYZWKCSA-N 438.427 4.829 0 40 IJAB O=C(COc1cccc(Oc2ccccn2)c1)NCc1ccnc(Oc2ccccc2)c1 40110584 LUWWQFUOHMMXEE-UHFFFAOYSA-N 427.460 4.756 0 40 IJAB COc1cccc(CC(=O)N[C@H](Cc2ccccc2)c2nn(CC(C)C)c3ncccc23)c1 57774311 FWLROXUTWBIPBX-XMMPIXPASA-N 442.563 4.739 0 40 IJAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3nnc(C4CCC4)s3)c(Cl)cc12 61721167 GWKSURUWAQGJAD-UHFFFAOYSA-N 433.917 4.535 0 40 IJAB O=c1c2ccccc2c(-c2nc(-c3ccccc3)no2)nn1-c1ccc(Br)cc1 64949917 IPLBUFSUVITOSO-UHFFFAOYSA-N 445.276 4.865 0 40 IJAB CN(C)c1c(Cl)cccc1NS(=O)(=O)C1=Cc2ccc(OC(F)F)cc2CC1 65069080 WBISJGAEOBZZOO-UHFFFAOYSA-N 428.888 4.736 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1C 67209091 PIJYPZWERUIBOJ-INIZCTEOSA-N 427.595 4.639 0 40 IJAB CSc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)c1 67238101 KVIFYXIPLNTDHA-UHFFFAOYSA-N 430.599 4.532 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2ccc(C)cc2OC)C1 72352277 UUJYJTDDRNIUHN-LJQANCHMSA-N 438.593 4.584 0 40 IJAB CC(C)OCc1ccccc1CNC(=O)CN1CCC[C@H]1c1nc2ccccc2n1C(C)C 84633103 HGBFHGOEXVKMCQ-VWLOTQADSA-N 448.611 4.996 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 102538935 ZLZHNQRLPSBGAY-SLUIBLPYSA-N 443.330 4.582 0 40 IJAB Cc1ccc(CN2CCC(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)CC2)cc1 219409308 SUYOKKRRXDWFKA-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223108292 WWYORSCDOHFGRR-LJQANCHMSA-N 439.408 4.780 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 223470521 VSVZDIHDZCSLNT-QGZVFWFLSA-N 449.016 4.774 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223745318 BZXSBDZEBKDJMF-FQEVSTJZSA-N 430.548 4.695 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1 223965236 WGLQHYRTSBEICT-DNQXCXABSA-N 445.592 4.970 0 40 IJAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c(C)c1)c1ccccc1 224015297 SUMCJVOAYLRNGX-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB Cc1cc(C(=O)NCc2cccc(F)c2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224090868 BELOWTXFGNGNBM-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB CSc1ccc(CN(C)C(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1 224501444 CGSLICSZXRNJFM-UHFFFAOYSA-N 440.590 4.506 0 40 IJAB O=C(NCCOc1ccccc1Cl)C1CCN(Cc2c(F)cccc2Cl)CC1 224548915 PHSKMBAZYCUQSN-UHFFFAOYSA-N 425.331 4.540 0 40 IJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559531 YLJRLBYEEKXFCH-QFIPXVFZSA-N 442.512 4.731 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@H]4C3(C)C)cc2)cc1 253380514 AWCISMACPQCDDK-YSFYHYPLSA-N 432.520 4.509 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cncc3ccccc23)C1)C1(c2cccc(F)c2)CCCC1 257221171 DNURTHJTUZVIEA-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB CCN(CC)C(=O)Cc1c(C)nc([C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C2)nc1C 257270858 MVXVPQLACSJFRS-GOSISDBHSA-N 449.426 4.801 0 40 IJAB CC1(C)CC(CC(=O)N2CCO[C@H](c3cccc(-c4cccc(F)c4)n3)C2)CC(C)(C)N1 257278305 OBSBJLUARCXENO-QHCPKHFHSA-N 439.575 4.735 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1 257282436 OTTUMDMZJZMGFB-QHCPKHFHSA-N 443.591 4.552 0 40 IJAB CN(Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1)[C@@H]1CCC[C@@H](O)[C@@H]1O 257335629 YLCXOUOQHLQANZ-STROYTFGSA-N 447.575 4.551 0 40 IJAB CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NC3CCCCC3)n2)CC1 260710237 FHCRHPXJJDBBCG-SFHVURJKSA-N 430.666 4.568 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409381422 MCIZJNGMVVGLMX-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O 409389532 BWOHYUNMZRYGHZ-XLTHYULKSA-N 438.505 4.904 0 40 IJAB CCN1CCN(Cc2cccc(C)c2)CCOc2ccccc2Oc2ncccc2C1=O 643588360 FIFYXSZZJDXJEX-UHFFFAOYSA-N 431.536 4.539 0 40 IJAB COCC[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 1544813730 MYFCEKNQKFYDKJ-LJQANCHMSA-N 445.441 4.582 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)NC1C2CC3CC(C2)CC1C3 665123 UQRXDBNQHWUWLZ-UHFFFAOYSA-N 443.179 4.775 0 40 IJAB COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1nc(-c2cccc(Br)c2)cs1 2203376 GXPCOMWRXKXSCW-QGZVFWFLSA-N 447.310 4.871 0 40 IJAB CCCCCCOC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc12 2220423 YXTIYMDTUBDJAG-UHFFFAOYSA-N 448.523 4.910 0 40 IJAB COC(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1 2476092 BKOURXXSVKIDIG-UHFFFAOYSA-N 440.424 4.656 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2ccc(Cl)cc2)cc1 2625475 SSNISUQFZMVVJB-UHFFFAOYSA-N 439.928 4.923 0 40 IJAB Cc1sc2nc(SCC(=O)N(C)c3ccccc3)n(C3CCCC3)c(=O)c2c1C 2650702 WMGBTQJOYMNBMH-UHFFFAOYSA-N 427.595 4.945 0 40 IJAB O=C(COC(=O)c1cc(Br)ccc1O)c1ccc(OCc2ccccc2)cc1 3219893 LPUHAHZSQXWYQE-UHFFFAOYSA-N 441.277 4.773 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(F)c1 3229801 ASADHCRDDDUJEX-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1 3655696 ZMLUBELUVCAQFK-LJQANCHMSA-N 433.489 4.573 0 40 IJAB CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCCCC2)(C(F)(F)F)C(F)(F)F 3671512 NJFNQZKPOPIGQD-UHFFFAOYSA-N 446.413 4.563 0 40 IJAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccccc1 4122016 VBHPBCJPSJGMJZ-UHFFFAOYSA-N 447.407 4.961 0 40 IJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@H](Sc4ncnc5[nH]cnc45)C(=O)[C@]3(C)CC[C@@H]21 4878465 GXCOZLNNWCHOBW-YTEZWJELSA-N 434.565 4.558 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccccc2[S@@](C)=O)c(C)n1CCC1=CCCCC1 7311577 YFJCKAFNTAVHNP-PMERELPUSA-N 427.566 4.773 0 40 IJAB COc1cccc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)c1OCc1ccccc1 8425946 IQQSLKIVKCXFOI-HMAPJEAMSA-N 442.540 4.661 0 40 IJAB COc1ccc(Nc2c(-c3cc(Br)ccc3O)nc3ncccn23)cc1OC 8594708 ODEGSKVLIIZEAP-UHFFFAOYSA-N 441.285 4.625 0 40 IJAB O=C1N(Cc2cccs2)c2ccc(Br)cc2[C@@]1(O)c1c[nH]c2ccccc12 9130353 GJJNFYXYNBLKSW-OAQYLSRUSA-N 439.334 4.775 0 40 IJAB O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)Nc1ccc(F)c(Cl)c1 9296871 QMXYIXWSPSXALW-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc(=O)c2cc(Cl)ccc2o1 9446145 KUXSTCVCJMTMMY-UHFFFAOYSA-N 434.883 4.684 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2[nH]1)c1ccccc1 9863754 GLJWCSRPSFVDKU-MRXNPFEDSA-N 430.533 4.785 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(Cl)cc3)n2C(C)C)cc1 9963714 BVIPHMDTHJJIMV-UHFFFAOYSA-N 444.988 4.639 0 40 IJAB COc1ccc(C(=O)N2C(=S)C(c3cc(OC)cc(OC)c3)=NC23CCCCC3)cc1 10433635 PRCKQVUOJSCNOD-UHFFFAOYSA-N 438.549 4.645 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)cc2C)CC1 11324168 RYAFOHFIGZUFPE-UHFFFAOYSA-N 438.572 4.736 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCCc1ccc(F)cc1 12588421 PJOAQSVWJWSWHV-UHFFFAOYSA-N 444.535 4.796 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1 12636763 UOPDXMGNTYHJCO-NRFANRHFSA-N 438.553 4.585 0 40 IJAB C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2nc(-c3ccccc3Cl)cs2)C1=O 12770345 HBESVEGYMXWVRG-ZDUSSCGKSA-N 427.913 4.606 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)o2)cc1 12791674 ZLBWCPOBLDZVDF-SFHVURJKSA-N 432.549 4.994 0 40 IJAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 12981562 NTNUZAQHUPMMJH-UHFFFAOYSA-N 442.987 4.685 0 40 IJAB COc1cccc(-c2noc(CSCC(=O)Nc3ccc(C)cc3Br)n2)c1 13020847 CSQARMPROVIVAO-UHFFFAOYSA-N 448.342 4.688 0 40 IJAB CCn1c(-c2ccc(Cl)cc2)nn(CN(C)Cc2cccc(OC)c2OC)c1=S 13098170 QQCVWFABIKCQIO-UHFFFAOYSA-N 432.977 4.861 0 40 IJAB CC(C)Cn1nc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)c2ccccc2c1=O 13128752 VNPXAXGMDQNKRQ-JOCHJYFZSA-N 449.601 4.963 0 40 IJAB O=C(CCc1cccnc1)NCc1ccc(-c2nc(C3CC3)ncc2-c2ccccn2)cc1 13267991 IYZQMWUCPBGCBR-UHFFFAOYSA-N 435.531 4.727 0 40 IJAB O[C@]1(C(F)F)CC(c2ccccc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 13642928 NXGNWPZRDOXDLU-SFHVURJKSA-N 440.397 4.792 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc2ccccc12 13661781 HESACCWOPXDZNE-DSNGMDLFSA-N 436.467 4.597 0 40 IJAB COc1ccc2cc(/C=C3\N=C(S)NC3=O)c(Sc3ccc(Cl)cc3)nc2c1 13809819 DRCZRIQYDCKATF-MFOYZWKCSA-N 427.938 4.805 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2CC)cc1 13871655 QLNHBKCMOYOULY-QZTJIDSGSA-N 438.597 4.970 0 40 IJAB CCOc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1 15127633 SJZZIERXTIQPHI-UHFFFAOYSA-N 436.581 4.627 0 40 IJAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(Br)c1 16899404 SSUHPZBNOJYPHQ-AWEZNQCLSA-N 445.260 4.910 0 40 IJAB CCOC(=O)c1ccoc1CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 17897288 KIBYERDEXQOPHZ-UHFFFAOYSA-N 432.933 4.583 0 40 IJAB Cc1cccc(-c2nnc(S)n2CCC(=O)N[C@H](C)c2ccc(Br)cc2)c1 17961472 OOEVIZYFMABITA-CQSZACIVSA-N 445.386 4.572 0 40 IJAB O=C(N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1ccccc1 19369032 GVPAEGKKXZWRBM-WIYYLYMNSA-N 427.520 4.805 0 40 IJAB COc1cccc2ccc(CN3CCC[C@@H](c4cc(C(=O)NC5CCCCC5)on4)C3)nc12 19568451 CHMXAXZWTBLSFG-LJQANCHMSA-N 448.567 4.674 0 40 IJAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1 19631409 LAWAADPFNXOTRC-UHFFFAOYSA-N 440.396 4.971 0 40 IJAB Cc1nnc2n1C[C@@H](c1cccc(C(=O)Nc3cccc(CCc4ccccn4)c3)c1)CC2 19698210 QJZHDBVUHMHGDW-QHCPKHFHSA-N 437.547 4.749 0 40 IJAB CCN(C(=O)c1cnc(NC)nc1)[C@H]1CCO[C@@H](c2cccc(-c3ccc(OC)cc3)c2)C1 19712029 DEVQGRWQKMJRQY-LADGPHEKSA-N 446.551 4.576 0 40 IJAB COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4cc(Cl)ccc4OC)ccc23)cc1 19962655 ZAYAFPTVVGPDFM-UHFFFAOYSA-N 446.894 4.679 0 40 IJAB CC(=O)c1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 20108988 XWQHDQOORZNQKG-UHFFFAOYSA-N 428.897 4.596 0 40 IJAB CNC(=S)N(CCNc1ncc(C(F)(F)F)cc1Cl)Cc1ccc(Cl)cc1 20366458 PUOQSRODCNVCEJ-UHFFFAOYSA-N 437.318 4.826 0 40 IJAB CCOc1ccccc1-c1noc(CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)[nH]2)n1 21731047 INLXGGXERXJXFE-UHFFFAOYSA-N 445.504 4.659 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 22043977 ONMXONYIUPWOFT-HXUWFJFHSA-N 440.544 4.556 0 40 IJAB COC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)c(F)cc1F 23074893 AFCZMHCIGJTZSA-QMMMGPOBSA-N 448.647 4.573 0 40 IJAB O=S(=O)(c1ccccc1)N(Cc1csc(-c2ccc(F)cc2)n1)c1nccs1 25078236 FWQCWCZWRIELSJ-UHFFFAOYSA-N 431.539 4.801 0 40 IJAB CCCOc1ccc2ccccc2c1CN(C)C(=O)COc1ccc2c(c1)CCC(=O)N2 29696278 RVZVDYNUMKDCAK-UHFFFAOYSA-N 432.520 4.551 0 40 IJAB O=C(NCc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 30870799 JMAXMDAQJYDILK-RUZDIDTESA-N 434.536 4.572 0 40 IJAB CCCNC(=O)[C@@H]1CN(C(=O)c2sc(-c3ccc(CC)cc3)nc2C)c2ccccc2O1 32740706 BCPKRPVJFHTHHQ-NRFANRHFSA-N 449.576 4.615 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)cn1 32904769 LUYXILNJWXSUSG-UHFFFAOYSA-N 436.320 4.750 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 33311964 GWJIFXCANQZZBM-FQEVSTJZSA-N 430.552 4.623 0 40 IJAB Cc1nn(CCNC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c(C)c1Cl 36616463 OUBUMXQLUVJGCR-UHFFFAOYSA-N 448.958 4.503 0 40 IJAB COC(=O)c1cc(-c2ccccc2F)nc2c1c(=O)[nH]c(=S)n2[C@@H](C)c1ccccc1 36617299 ZBGRZNLZTBRWOG-ZDUSSCGKSA-N 435.480 4.656 0 40 IJAB CCc1nc2c3cc(OC)c(OC)cc3nc(SCc3c(F)cccc3Cl)n2n1 43804392 ACPFMUCAIKZHAG-UHFFFAOYSA-N 432.908 4.942 0 40 IJAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)Cc1ccccc1 45890823 SCKNYBXUPIHLNX-UHFFFAOYSA-N 426.152 4.846 0 40 IJAB O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 48301045 IQTVRLXZXXCDRJ-UHFFFAOYSA-N 432.364 4.938 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CSc1cc(N2C[C@H](C)C[C@@H](C)C2)ncn1 49006749 BXTRQDHPIMBSEU-ZIAGYGMSSA-N 449.418 4.761 0 40 IJAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)C1 57488058 LBQROVNAZFHPFR-KBPBESRZSA-N 448.013 4.697 0 40 IJAB CCNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)CCC2CCCC2)C1 57775208 XZEDUYSYFGFNPW-SANMLTNESA-N 437.584 4.599 0 40 IJAB Cc1nc2cc(C(=O)N3CCC(c4ccc(Nc5ccc(F)cn5)cn4)CC3)ccc2n1C 72374235 OPQYLGYBSBUQDV-UHFFFAOYSA-N 444.514 4.574 0 40 IJAB O=C(Nc1cc(Br)cc(Cl)c1O)c1cccc(NC(=O)c2ccco2)c1 89780575 TUBDGCUHYQCBCQ-UHFFFAOYSA-N 435.661 4.906 0 40 IJAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1cc(Cl)ccc1Oc1ccccc1 89822976 MOGMJMWHFQDEFQ-UHFFFAOYSA-N 449.938 4.529 0 40 IJAB CN1C(=O)c2cc(NC(=O)c3ccc(Cl)nc3Cl)ccc2Sc2ncccc21 96231186 AHCQVBOURPXDKH-UHFFFAOYSA-N 431.304 4.777 0 40 IJAB CCOCCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(Br)ccc21 100873449 VDTCUNLERPIAFF-XDOYNYLZSA-N 433.371 4.562 0 40 IJAB CC(=O)Nc1ccc(N/C=C2/C(=O)N(c3ccc(C)cc3C)C(=O)c3ccccc32)cc1 102569019 FGFLHERIAOSJPJ-HZHRSRAPSA-N 425.488 4.902 0 40 IJAB COc1ccc([C@H]2C3=C(O)C[C@H](/C=C/c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 102712379 UAQNUKKWBAOTLT-XDZHXQNBSA-N 428.492 4.906 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1cccc(C)c1)S(C)(=O)=O 220503644 QSMCJWPNISJAAH-KRWDZBQOSA-N 448.894 4.851 0 40 IJAB CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222761025 BCVMRDFVAAWENH-MSOLQXFVSA-N 432.318 4.846 0 40 IJAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223470743 DMEPLAPLYYRZFR-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB S=C(NCc1ccccc1Cl)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 223935477 AIWKMZQWNMIZIS-UHFFFAOYSA-N 438.000 4.548 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224444024 MNJSROUFKNQARU-UHFFFAOYSA-N 428.941 4.803 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 224740546 KAGDZEQFRXUPPF-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc(Cl)c1 225002280 XUCQLRZOTSUNAC-LJQANCHMSA-N 442.987 4.628 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 225610272 AYPUFEYRUUUFJJ-RUZDIDTESA-N 448.994 4.967 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)c1 225642216 CJIWJWLYQDKPIX-BJKOFHAPSA-N 447.608 4.774 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)c1 225687252 PMAJLLUIOOUZEU-QGZVFWFLSA-N 434.945 4.724 0 40 IJAB COc1ccc(NC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1OC 225832145 CYUYEHUXCAZFRT-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@](O)(c1ccsc1)c1ccco1 253471829 FXFWHJPICPBOPA-NRFANRHFSA-N 428.897 4.624 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)CC1 257236460 HCHXIVZVIVKXSV-UHFFFAOYSA-N 433.983 4.973 0 40 IJAB Cc1ncsc1-c1nnc([C@H]2CC[C@H](CNC(=O)c3cc4c(F)cccc4[nH]3)CC2)o1 257263135 LOOOLWSUEIGMKQ-HDJSIYSDSA-N 439.516 4.826 0 40 IJAB COc1ccc(S(=O)(=O)NCCC(C)C)cc1NC(=O)c1ccc(Cl)cc1Cl 408559313 WMJFOFMXSNDZBA-UHFFFAOYSA-N 445.368 4.579 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1C 408713277 RFOKYUZSOWPYRT-UHFFFAOYSA-N 444.578 4.645 0 40 IJAB CC[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O 409019915 KUVHGXYOMHBVDW-ONDHQXCVSA-N 441.505 4.807 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)c1C 409359457 JNHKXKCPMRIWFH-UHFFFAOYSA-N 430.574 4.735 0 40 IJAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCCc1ccncc1)CCOCCO2 643551208 UYLHQLZKJREIRZ-UHFFFAOYSA-N 444.575 4.741 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3ccccc3)Cc3ccccc31)N2C 643577271 DRMYHAQAXXPJCJ-RPBOFIJWSA-N 447.623 4.648 0 40 IJAB O=C(NC[C@@H]1CCN(c2ccccc2F)C1)NC[C@@H](Cc1ccccc1)c1ccccc1 1632395490 UYMRKRLAJPIGRR-LADGPHEKSA-N 431.555 4.978 0 40 IJAB CN(C)c1ccc(Sc2nnc(NC(=O)c3cccc(Br)c3)s2)cc1 687934 JGSNDSIWXQGWFU-UHFFFAOYSA-N 435.372 4.770 0 40 IJAB O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 866902 OVRUEQHQLPCGLR-DZGCQCFKSA-N 438.837 4.762 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccccc3)cc2c1 883209 XYCKJRYIHCEANJ-UHFFFAOYSA-N 433.533 4.919 0 40 IJAB CCc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 928185 PHJJHNHJNHCTSA-JOCHJYFZSA-N 435.593 4.777 0 40 IJAB COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1O 1198495 KZMXZLLPDVNSFW-OQLLNIDSSA-N 436.352 4.565 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1 1346375 PFWGGJZPVODLDJ-UHFFFAOYSA-N 431.565 4.980 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1)c1ccccn1 1355716 FXNSLRKYJYWPNH-UHFFFAOYSA-N 432.549 4.927 0 40 IJAB Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N([C@H](C)c3ccccc3)CC(=O)N21 2108438 IQFIOUOQMISOIJ-OKMGNEIESA-N 449.554 4.922 0 40 IJAB biogenic O=c1c2c3c(sc2n(Cc2ccc(F)cc2)c(=O)n1-c1cccc(Cl)c1)CCCC3 2214859 VXEBYMPUMKAMHE-UHFFFAOYSA-N 440.927 4.934 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)N2C(=O)[C@@H](C)SC2=N1 2463372 DNZCJNGTXAWUIC-AUUYWEPGSA-N 426.925 4.732 0 40 IJAB Cc1cc(C(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)C[C@H](C(C)(C)C)CC4 2787040 RHZFMBOOPYTTRG-GFCCVEGCSA-N 430.528 4.981 0 40 IJAB CO[C@H]1OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4946588 CVWJHEJDZRHTCM-XDZXDJIYSA-N 434.532 4.745 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](NCc2ccc(N3CCCC3=O)cc2)c2ccccc2)c1 8328428 WOTICJXRZCLKNY-AREMUKBSSA-N 427.548 4.900 0 40 IJAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc3c(c2)OCO3)N1 9139555 PASKRJCYRUXANN-QFIPXVFZSA-N 427.485 4.947 0 40 IJAB CCN1C[C@H](CN(C)C(=O)c2cc(-c3cccnc3)nc3ccccc23)Oc2ccccc21 9221406 SAJWFCQNUKBZMX-FQEVSTJZSA-N 438.531 4.656 0 40 IJAB Cc1c(C)n(-c2ccc(Br)cn2)c2ncn3nc(-c4cccs4)nc3c12 9419982 VEMRKWFVDAXTLT-UHFFFAOYSA-N 425.315 4.571 0 40 IJAB CCC[C@H](C)NC(=O)Cn1c([C@@H](CC(C)C)NC(=O)c2ccccc2)nc2ccccc21 9562808 MYEHDGAIXSGQCO-SIKLNZKXSA-N 434.584 4.858 0 40 IJAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc(Cl)c2c(c1)OCCCO2 9669778 SXBYUMZOOWVBQQ-UHFFFAOYSA-N 438.915 4.739 0 40 IJAB Cc1ccc(NC(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9746214 OCCJWEQLWLYGNE-JOCHJYFZSA-N 443.613 4.675 0 40 IJAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903840 FXTIEMFNHSAUST-UHFFFAOYSA-N 432.954 4.872 0 40 IJAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1)CCCN4CCC3 9969173 HOMASHGKQBYYPP-UHFFFAOYSA-N 427.426 4.882 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3c(C(C)C)noc3C)cc2n1 12230305 ASPJMGAAEFZQLU-OAHLLOKOSA-N 435.450 4.844 0 40 IJAB CCc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 12413316 NBFKHKXPLWFKSF-QHCPKHFHSA-N 448.320 4.889 0 40 IJAB COc1ccc(CN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)C2CC2)cc1 12569163 XFNGXUOQULDIQD-RUZDIDTESA-N 427.500 4.954 0 40 IJAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1cc(C)ccc1C 12696288 FHYTXSRODFGAGW-KRWDZBQOSA-N 443.544 4.795 0 40 IJAB COC(=O)c1ccc(CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)o1 12734001 HLUPIZFUPTUBGK-UHFFFAOYSA-N 437.477 4.764 0 40 IJAB CCC[C@H](C)NC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 12759926 OJSRRWFPZKEZNG-CTIGNXTNSA-N 438.568 4.801 0 40 IJAB Cc1ccccc1N(CC(=O)N(C)Cc1ccc(Cl)s1)S(=O)(=O)c1ccccc1 12769324 PYKIIMJNFZJXMU-UHFFFAOYSA-N 448.997 4.564 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc2)CC1 12857157 KFLXEHGGNFHHDK-UHFFFAOYSA-N 439.987 4.849 0 40 IJAB CC(C)(C)c1cc(CCC(=O)NCc2nc(-c3ccncc3)no2)cc(C(C)(C)C)c1O 14159690 GETAGRSZMCVHRR-UHFFFAOYSA-N 436.556 4.681 0 40 IJAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1ccc(Cl)cc1Cl 14662266 BBNYDSYRBHEQOR-UHFFFAOYSA-N 428.370 4.768 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)c(C)c2)cc1 15274733 NXZJSAJYYCXLBN-UHFFFAOYSA-N 431.359 4.686 0 40 IJAB COc1ccccc1[C@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)c1nccn1C 15565598 OAEPMYPQGNVEBG-QHCPKHFHSA-N 439.581 4.544 0 40 IJAB Cc1ccc2nc(NC(=O)c3cccn(Cc4c(F)cccc4Cl)c3=O)sc2c1 15882799 PIURBWRLEPBHMH-UHFFFAOYSA-N 427.888 4.860 0 40 IJAB O=C(O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 16400257 YGBVNBRWTOXXQE-PXNMLYILSA-N 438.288 4.693 0 40 IJAB COc1ccccc1-c1ccc(CN2CCC[C@@H]([C@@H](NC(C)=O)c3nccs3)C2)cc1 19020987 QLGIEBAFAJBLPT-ZJSXRUAMSA-N 435.593 4.908 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC(C)(C)C)C1 19447257 MLINPAHUKAUXDY-MHZLTWQESA-N 435.612 4.718 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19645103 KOWNRXAXXUDPOP-IMJJTQAJSA-N 446.613 4.621 0 40 IJAB CCOc1ccc(CN2CCC(Cc3ncncc3C(=O)Nc3ccc(F)cc3)CC2)cc1 19756998 VTRNPWZSWLRTEQ-UHFFFAOYSA-N 448.542 4.721 0 40 IJAB Cc1ccc2oc(C(=O)N3CCCC[C@@H]3c3nc(C)ncc3C(=O)N3CCCCC3)cc2c1 19766510 DCVXAKLNUBOHLJ-OAQYLSRUSA-N 446.551 4.833 0 40 IJAB CCOc1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(CC)S2(=O)=O)cc1 20063508 XBTWTYCMNDHPBZ-UHFFFAOYSA-N 448.544 4.653 0 40 IJAB Cc1nn(CCC(=O)N[C@H](C)c2ccccc2)c(C)c1CCC(=O)N[C@H](C)c1ccccc1 25049170 BTRZGNKOTAIJTH-WOJBJXKFSA-N 446.595 4.577 0 40 IJAB O=C1O[C@@H](C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)Cc2ccccc21 27082141 NBOLFTBHXRSZGL-HYBUGGRVSA-N 444.918 4.851 0 40 IJAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1 32882681 BLSBOWPGDRMIEH-QHCPKHFHSA-N 439.506 4.607 0 40 IJAB Cc1nn(C)c2ncc(NC(=O)c3ccccc3C(=O)c3ccc(Br)cc3)cc12 32905587 WWZMYAPFOAELSR-UHFFFAOYSA-N 449.308 4.523 0 40 IJAB Cc1ccc(C)c2c(=O)cc(CSc3nnc(COc4ccc(Cl)cc4)n3C)[nH]c12 33067700 UZRAGRIEOREMJP-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)c(OC)c1 35684570 VDFIKXBKEHJYKH-KRWDZBQOSA-N 440.887 4.701 0 40 IJAB CCSc1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)s1 36397677 XUBIXSGPGHASSL-UHFFFAOYSA-N 436.653 4.758 0 40 IJAB O=C(C[C@@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1ccccc1F 39964052 OVMFRTYAZKZACH-JOCHJYFZSA-N 432.499 4.982 0 40 IJAB O=C(N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1ccc(Cn2cccn2)cc1 40119323 GOFMZJAJSOPJDE-DEOSSOPVSA-N 439.494 4.592 0 40 IJAB COc1cccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)c1 66087938 LTFQCSSESXVPRL-MRXNPFEDSA-N 430.382 4.677 0 40 IJAB Cc1ccc(-c2cc3c(SCC(=O)NCCCc4ccccc4)nccn3n2)cc1C 67289910 WZGGUDFDZYNLEL-UHFFFAOYSA-N 430.577 4.854 0 40 IJAB Cc1noc([C@@H]2CCCN(C(=O)c3ccccc3Nc3ccc(OC(F)F)cc3)C2)n1 71830308 DZHVKPNKSIJNLX-OAHLLOKOSA-N 428.439 4.743 0 40 IJAB Cc1cc(C)cc(-n2nc(-c3ccco3)cc2NC(=O)CCNC(=O)c2cccs2)c1 72290501 YGMWPCOGBFSVGT-UHFFFAOYSA-N 434.521 4.569 0 40 IJAB COc1cccc(CN2CC=CC[C@H](C3CCN(Cc4ccc5[nH]ccc5c4)CC3)C2=O)c1 72380245 JLSZEYDIXSMMON-AREMUKBSSA-N 443.591 4.993 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccccc3C)no2)CCN(Cc2ccc(O)cc2)CC1 72393955 UWNPWXNUAJVEAZ-UHFFFAOYSA-N 434.536 4.744 0 40 IJAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)c(F)c2)C(=O)N1c1ccc(Cl)cc1 102763035 KRABEFAWQGNOTJ-PCCBWWKXSA-N 440.833 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223060304 UHPYPYJAQDSLHM-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)ccc1NS(=O)(=O)c1ccccc1 223193074 UUJLWTZFBYTDGM-GOSISDBHSA-N 434.561 4.776 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C 223449602 MNUPQQHHHRORHB-QGZVFWFLSA-N 428.579 4.965 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 223780471 NKMBAFHMEZKNNE-UHFFFAOYSA-N 442.625 4.615 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)c(C)c1 223963856 ARUFHVPKVIGADL-SFHVURJKSA-N 445.401 4.552 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 224561620 XGUAAEDPJVIFHK-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 225191468 VYBLRWRKQDFBQZ-LJQANCHMSA-N 436.527 4.691 0 40 IJAB CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1OCC 225751965 MJMVVSVOTAXVEM-QGZVFWFLSA-N 441.597 4.967 0 40 IJAB C[C@@H](CNc1ncc(C(=O)O)c(CCc2ccc(F)cc2)n1)Oc1ccccc1Cl 257206983 BFSIXCKATCLCMZ-AWEZNQCLSA-N 429.879 4.632 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(Cc2ccccn2)CC1 257226861 FMMIAFGRLKMRHB-UHFFFAOYSA-N 431.555 4.849 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccnc3[nH]ccc13)C2)C1(Cc2ccccc2)CCOCC1 257249836 JJYPXSBIXCFNGV-ZEQRLZLVSA-N 443.591 4.915 0 40 IJAB O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657534 NAJBJQZANIMNJB-JUJAOGAQSA-N 434.322 4.780 0 40 IJAB CC1=CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408685095 OOYRXPYVCNUJHN-SJLPKXTDSA-N 443.330 4.892 0 40 IJAB CCOc1cc([C@@H]2NC[C@H](C(=O)O)S2)ccc1OCc1ccc(Cl)c(Cl)c1 408978894 OGJROQFILAMWCK-QZTJIDSGSA-N 428.337 4.759 0 40 IJAB C[C@@H]1CCC[C@@H]2C1=NN(C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)[C@]2(O)C(F)(F)F 409181577 DHJVMUIRWHWTGO-LSGKAKCFSA-N 439.261 4.646 0 40 IJAB COCCNC(=O)c1ccccc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 409321695 HAMWZNOECVTWRQ-HEHNFIMWSA-N 434.923 4.896 0 40 IJAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)NC1CCN(c2ccccn2)CC1 504318609 ZMXJJDFTHYZDIB-FQEBHOFPSA-N 438.575 4.647 0 40 IJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1OCC(=O)C1CCOCC1 504948172 IGTGXOHWEHQIHJ-UHFFFAOYSA-N 441.833 4.986 0 40 IJAB O=C(CN1CC[C@@](CO)(Cc2ccc(F)cc2)C1)N1c2ccccc2CCc2ccccc21 570849810 JZQKNSHEUWKWOM-MUUNZHRXSA-N 444.550 4.516 0 40 IJAB Cc1ccccc1CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2)CC1 643570385 CIAXUFQRCQLUED-UHFFFAOYSA-N 434.624 4.884 0 40 IJAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 778429 MQZYCUOTMHIGBR-UHFFFAOYSA-N 442.924 4.930 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1 872694 BDWIZEMNMCECPC-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB COc1ccc(-n2c(SCC(=O)OC3CCCCC3)nnc2-c2ccc(O)cc2)cc1 874366 DCOYDQDFLVDTJZ-UHFFFAOYSA-N 439.537 4.617 0 40 IJAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)Nc1ccccc1 898665 SLNAWGHUCMSUPY-UHFFFAOYSA-N 433.512 4.749 0 40 IJAB COc1ccc(Cn2nnnc2[C@H](c2cccs2)N2CCCC3(CCCCC3)C2)cc1 1328272 AGABCGGCCUBXOQ-QFIPXVFZSA-N 437.613 4.927 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 1375222 ONDSBQWMIJDYJD-JOCHJYFZSA-N 436.604 4.782 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 3229917 CBNWOYFVXJFQEI-UHFFFAOYSA-N 439.899 4.909 0 40 IJAB CCN(CC)c1ccc(C(=O)OCc2nnc(-c3ccccc3Br)o2)cc1 3396436 LRKOQGUXJFFDOP-UHFFFAOYSA-N 430.302 4.702 0 40 IJAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)c1cccs1 8781760 IQVCMMNVFKSMGJ-UHFFFAOYSA-N 432.548 4.579 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1F)c1ccccc1Cl 8810336 WYVAENDJHUYYRM-UHFFFAOYSA-N 436.936 4.900 0 40 IJAB CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 9170425 SWTWDMUIYRLUTR-UHFFFAOYSA-N 430.570 4.556 0 40 IJAB CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccc2c(c1)OCCO2 9193262 WDBJDVWDSLJSDK-UHFFFAOYSA-N 434.521 4.501 0 40 IJAB CCOc1cc(C=O)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F 9235982 ATTLMEBUBWSYQZ-UHFFFAOYSA-N 446.219 4.697 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)c3cccc(OC)c3)c3ncnn32)cc1 9288986 RCRARKSCECOVDH-BJKOFHAPSA-N 440.503 4.677 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(OC[C@H]2CCCO2)cc1 9350366 PQJVIEMXYSSRFX-RDGATRHJSA-N 441.531 4.835 0 40 IJAB CCCNC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12 9424477 IMHHCOLVFFBMEN-UHFFFAOYSA-N 447.848 4.968 0 40 IJAB COc1ccc(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc(N3CCOCC3)n2)cc1 9708822 SZUAYCPYXSUPEB-UHFFFAOYSA-N 447.326 4.511 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC(c2nc3ccccc3s2)CC1 9783446 YSGABIKEDJQOKI-JOCHJYFZSA-N 431.561 4.967 0 40 IJAB COc1ccc2ncc(C(=O)c3ccccc3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2c1 9847502 WPDNRCKJJDKZNP-UHFFFAOYSA-N 431.513 4.924 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O 10188188 RQQZGHSYAVLLNO-GOSISDBHSA-N 445.950 4.849 0 40 IJAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)Cc2c[nH]c3ccccc23)cs1 10632973 OVJYHUKRGOBROG-UHFFFAOYSA-N 435.505 4.604 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(CC)CC)c1 11614768 AJTAJVJFVZNPMR-XMMPIXPASA-N 448.563 4.777 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 12542099 UJIJVMAEOQMMRF-VGSWGCGISA-N 440.906 4.719 0 40 IJAB Cc1cccc(Cc2cnc(NC(=O)CCNC(=O)c3ccc(F)cc3F)s2)c1Cl 12769250 IVZBOBAWKDOVRN-UHFFFAOYSA-N 449.910 4.733 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)N1CCCC1 13112985 XCUGMZZZYDRZDP-KRWDZBQOSA-N 438.597 4.987 0 40 IJAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc(-c2ccccc2)cc1 13127144 FIMGHNGIRDWSLS-SFHVURJKSA-N 426.567 4.527 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCc1ccc(Cl)c(Cl)c1 14587112 NCHGQHFNNNNSST-UHFFFAOYSA-N 444.336 4.669 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1C 14792970 YBXYNFFVXWTEKZ-INIZCTEOSA-N 433.508 4.552 0 40 IJAB COc1ccc(NC(=O)c2sc3c(c2C)[C@H](c2ccc(O)c(OC)c2)CC(=O)N3)cc1 15106646 NQUVWCWKRODJCE-INIZCTEOSA-N 438.505 4.506 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 15554453 KALVBNZDWSVNRQ-UHFFFAOYSA-N 441.443 4.731 0 40 IJAB CC(C)COC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18246892 NBIZDFQEVMBBQY-TXFWVUOCSA-N 445.559 4.638 0 40 IJAB COc1ccc2[nH]c(=O)c(CNc3ccc(CCc4nc5ccccc5n4C)cc3)cc2c1 19289929 WUDVQTXDIUTLLI-UHFFFAOYSA-N 438.531 4.821 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2ccccn2)C1 19448839 KHTYGENNRCRXNV-MUUNZHRXSA-N 441.575 4.738 0 40 IJAB CO[C@@H]1CCC[C@H](C(=O)N2CCC(n3c(C(C)C)nc4sc(C)c(C)c4c3=O)CC2)C1 19561172 ZKDDMZZQHXMWCX-PKOBYXMFSA-N 445.629 4.567 0 40 IJAB CCc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449472 XLKBIHHYSHEJKM-MRXNPFEDSA-N 438.524 4.780 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 20533179 ZMNBCJXBGZZQOX-DUOVIKOCSA-N 444.531 4.645 0 40 IJAB CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(Oc2ccccc2)c1 20637528 ROZGUSSLRWGWCC-FCHUYYIVSA-N 427.460 4.549 0 40 IJAB COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(OC)c(OC)c1 20715002 FWBUJRIGYGBCJG-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB Cc1nc2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)ccc2o1 22131584 BLGKYQOZTMNONI-FQEVSTJZSA-N 444.516 4.659 0 40 IJAB COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1 22498635 LIOGJQPCGDXMFU-UHFFFAOYSA-N 436.418 4.625 0 40 IJAB COCCOc1cc(-c2noc([C@@H]3CCCN3Cc3ccc(C(F)(F)F)cc3)n2)ccn1 35424823 PWWCYHSOLTZRKM-SFHVURJKSA-N 448.445 4.513 0 40 IJAB biogenic,in-vitro COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3ccc(C(F)(F)F)cc3)n2)c1 35425113 GNDYSZFXGSVOSH-IBGZPJMESA-N 448.445 4.513 0 40 IJAB biogenic,in-vitro O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)Nc1nc(-c2ccco2)cs1 38510134 DRNKHNSQGBTKBL-UHFFFAOYSA-N 442.497 4.822 0 40 IJAB C[C@H](NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21)c1ccc2c(c1)OCCCO2 39743658 JLAODRRQHGDDDC-KRWDZBQOSA-N 444.487 4.504 0 40 IJAB CCOc1cc(/C=C/c2nc3ccccc3o2)cc(Br)c1OCC(=O)N(C)C 40161566 BDLYZDBDTLXSQT-MDZDMXLPSA-N 445.313 4.626 0 40 IJAB COc1ccc2c(C)c(CCC(=O)N3CCC[C@H]3c3nc4ccc(C)cc4[nH]3)c(=O)oc2c1 58402675 ZDTMSIHRXCWDPM-QFIPXVFZSA-N 445.519 4.591 0 40 IJAB CCCCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 59498126 IAEZDXIDUMDFPS-SFHVURJKSA-N 443.927 4.688 0 40 IJAB CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1 67245617 QTBYJJSRBGNCDC-UHFFFAOYSA-N 446.981 4.968 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(C)ccc4OC)nccn3n2)cc1 67290519 WKCXTZUYGJKZKQ-UHFFFAOYSA-N 448.548 4.843 0 40 IJAB CCOc1ccccc1/N=c1\oc2ccc(Cl)cc2cc1C(=O)NC[C@H]1CCCO1 67292839 WUYYDUIYELLZMF-PIHGLKBESA-N 426.900 4.626 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 72341453 DCRAEIHXTNGAGT-QUCCMNQESA-N 437.613 4.547 0 40 IJAB O=C(CCc1ccccc1F)NCCn1ncc(-c2ccncc2)c1-c1ccccc1F 72390503 AFZZHVCLSFHNNY-UHFFFAOYSA-N 432.474 4.639 0 40 IJAB CCN1C(=S)N[C@H]2c3cc(Cl)ccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(C)cc1C 100031864 LHRJYJLIPWSITE-IPJJNNNSSA-N 429.973 4.571 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C3CCC3)c3nccs3)CC2)cs1 100223481 AZTAZPRVTUWISD-JTDSTZFVSA-N 431.627 4.707 0 40 IJAB O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102077155 NROVJZZKBKVOJN-IJEZIDCYSA-N 435.479 4.617 0 40 IJAB CC[C@@H](C(=O)NC1CCCCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220696155 SSIWXLXEHSNBDB-SFHVURJKSA-N 435.417 4.767 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 222997209 SXWDZKVEEZLUIT-NRFANRHFSA-N 426.626 4.870 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1 223178440 LHWFSAIFOJGHIC-IBGZPJMESA-N 448.588 4.800 0 40 IJAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223557968 AXVWLGPBIIADLZ-MHZLTWQESA-N 444.575 4.924 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223815410 MFNOYLQVDWJPPU-HXUWFJFHSA-N 434.939 4.582 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c(C)c1 224175692 XGGHXGMINRIHEZ-GOSISDBHSA-N 440.540 4.759 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225246734 YYTSGMYBMIKXNH-JOCHJYFZSA-N 445.003 4.978 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 225688700 MZZFLERUHXHDNZ-IBGZPJMESA-N 436.527 4.547 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCOCC2)ccc1OCC(C)C 225769594 UYFXMKPNHVSZPJ-UHFFFAOYSA-N 425.525 4.585 0 40 IJAB O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2cccc(Oc3cccc(F)c3)n2)CC1 257307582 SZHTYWRNTKGNNK-UHFFFAOYSA-N 443.482 4.614 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260507485 MATBBMKZOPIVBS-FOIQADDNSA-N 440.968 4.518 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1nc(-c2ccnn2-c2ccc(C)cc2)n2ccncc12 306126429 DVJOFXRPWKEDRQ-UHFFFAOYSA-N 436.519 4.553 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cc(OC)ccc2OC)cc1 408624342 HALFYFIDDBCLGX-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccccc2)cc1 408630364 SJNYUCHSJIUVFM-UHFFFAOYSA-N 438.549 4.616 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3ccccc3)nc2-c2ccc(Br)cc2)cc1 408696954 CQPCUXIQXCQLAS-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(COc2ccccc2)oc1=S 409155342 IJNKEWAIFRTZSC-UHFFFAOYSA-N 448.342 4.803 0 40 IJAB O=C(NCc1nn(-c2ccccc2)c2c1CCC2)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 616157919 PCXGBSPVIRNDNL-FQEVSTJZSA-N 439.563 4.932 0 40 IJAB Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1 1361302 VWALZVTZHQIEEV-IBGZPJMESA-N 439.581 4.911 0 40 IJAB C[C@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccnc2ncnn12 1389700 SPOQBUQNFHKVCK-LBPRGKRZSA-N 433.821 4.922 0 40 IJAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1 2093429 KTIRBLVXQUYOFW-IGKIAQTJSA-N 441.575 4.919 0 40 IJAB biogenic CC[C@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2370805 IPQYXGLAOLXEOI-NSHDSACASA-N 428.323 4.991 0 40 IJAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc2c(=O)n3ccccc3nc2s1 3215706 FEMPNFNARMBXOC-UHFFFAOYSA-N 427.485 4.741 0 40 IJAB CCCn1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)nc2ccccc21 3352280 GNPIQIAJQUEVNZ-UHFFFAOYSA-N 426.270 4.568 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 9119555 PNNFHCWSVJPFBN-GOSISDBHSA-N 442.874 4.793 0 40 IJAB CCOc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cccnc3s2)cc1C 9278522 SHXMYXNQILOIRA-UHFFFAOYSA-N 425.535 4.866 0 40 IJAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)cc1 9292443 GQIXULRPFYRFST-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB Cc1cc(C(=O)CSc2ncnc3ccccc23)c(C)n1Cc1ccc2c(c1)OCO2 9390521 CPOKCVUJBLVBFQ-UHFFFAOYSA-N 431.517 4.800 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9467924 PRVNMICZIRGMCZ-UHFFFAOYSA-N 437.496 4.679 0 40 IJAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 9599577 ILMVGKOMRFJQAP-UHFFFAOYSA-N 441.361 4.919 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccncc2)cc1 9768031 SPLHKOUPFOKZMR-UHFFFAOYSA-N 441.560 4.573 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(C)n3C3CC3)n(-c3ccccc3)n2)cc1 9791460 QBQKVLGMNLMVBV-UHFFFAOYSA-N 444.564 4.813 0 40 IJAB O=C(NCCOc1ccc(-c2cccs2)nn1)C1c2ccccc2Oc2ccccc21 9853435 GMYXTESJJBYMNX-UHFFFAOYSA-N 429.501 4.638 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)NCC3(c4ccccc4)CC3)CC2)c2ccccc12 11750480 TXUWFBRMZRQYGB-UHFFFAOYSA-N 442.559 4.549 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241764 NFIRPTNLBWTSGM-RTWAWAEBSA-N 434.515 4.665 0 40 IJAB Cc1csc2nc(CNc3cc(C(F)(F)F)ccc3OCC(F)(F)F)cc(=O)n12 12528228 NGOKGLQEQOCRJH-UHFFFAOYSA-N 437.365 4.636 0 40 IJAB C[C@H](N[C@H](C)c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12554234 UBRDXYKNLWCQKF-RTWAWAEBSA-N 429.564 4.868 0 40 IJAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(Cl)cc1 12742697 KDSOASXKAUBMDS-AWEZNQCLSA-N 449.935 4.832 0 40 IJAB O[C@H](COc1ccc(Br)cc1)CN1CCC[C@@H]1c1nc2ccccc2s1 12771396 ICEBFHLIAHJSLW-MAUKXSAKSA-N 433.371 4.636 0 40 IJAB COc1ccc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 12894340 UZEOKPQODNVZGU-UHFFFAOYSA-N 443.853 4.626 0 40 IJAB Cc1nc(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)nn1-c1ccc(F)cc1 12912277 JWJPFDUSTRZJJX-UHFFFAOYSA-N 430.443 4.611 0 40 IJAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2)o1 12941804 YYXVPQWVYQJINK-FQEVSTJZSA-N 441.487 4.624 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2cccs2)c1 13075621 REAQCNQJTOERPM-HXUWFJFHSA-N 426.563 4.551 0 40 IJAB Cc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(c5cccc(Cl)c5)CC4)nc3C2)cc1 14671899 PSOAUKXYPADLJQ-IBGZPJMESA-N 432.955 4.678 0 40 IJAB Clc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1 16523830 LXBJBTJFLWAJDR-UHFFFAOYSA-N 425.945 4.848 0 40 IJAB O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1ccc(Br)cc1 17251478 HSMWRFGTTSJSFI-UHFFFAOYSA-N 437.363 4.706 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1cc(C)ccc1C 18186210 MHXGMDIVRBLNDY-UHFFFAOYSA-N 429.973 4.724 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)[C@@H]2CC23CCC3)C1 19449045 UHGHTIPUJZDGHM-CUBQBAPOSA-N 430.592 4.830 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)s1 19689361 FCUMEMLFCANBJA-GOSISDBHSA-N 441.988 4.914 0 40 IJAB O[C@@H](CSc1ccc(Cl)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 20385283 GOOIWYUFBGKTMQ-GOSISDBHSA-N 430.923 4.634 0 40 IJAB N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c(-c3ccccc3F)coc2c1 20411573 RMUHLGNISUGGFC-QFIPXVFZSA-N 442.446 4.556 0 40 IJAB biogenic CCOc1c(Br)cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc1OC 22110258 HIOGKSCKQRPOFR-UHFFFAOYSA-N 435.347 4.521 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(C)c(-c3nccn3C)s2)o1 25455249 GWLYSJKKYWPOKY-UHFFFAOYSA-N 444.520 4.858 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(C3CCCCC3)o2)c1 27719251 BEULZTJEAIWBLJ-GOSISDBHSA-N 431.558 4.590 0 40 IJAB CCn1c(SCc2ccc(Br)cc2)nnc(NCc2ccc(C)cc2)c1=O 28537079 BPOKEROETWEQMP-UHFFFAOYSA-N 445.386 4.634 0 40 IJAB COc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NCCc5ccc6c(c5)OCCO6)(C4)C2)C3)cc1 31354344 WVYRNUAPDVKNSE-LHUUVIGISA-N 447.575 4.663 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3F)n2CC(C)C)cc1 32579578 DCSNYFSPRLUDKO-UHFFFAOYSA-N 442.560 4.712 0 40 IJAB C[C@](Cc1nc2ccccc2s1)(C(=O)NC[C@@H]1COc2ccccc2O1)c1ccccc1 32747505 DBRSJJSREHPCJF-NIYFSFCBSA-N 444.556 4.753 0 40 IJAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1ccccc1N1CCCC1=O 32855994 ITWBHMITBCSIOE-UHFFFAOYSA-N 429.851 4.611 0 40 IJAB Cc1c(C(=O)Nc2ncc(-c3ccccc3)s2)sc2nc3n(c(=O)c12)CCCCC3 40087542 XSFOJEXCENNVQC-UHFFFAOYSA-N 436.562 4.869 0 40 IJAB Cc1nc2nc3ccn(Cc4ccccc4Cl)c(=O)c3c(-c3ccccc3Cl)n2n1 40398402 QGGBNRCFJHBFOG-UHFFFAOYSA-N 436.302 4.770 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4oc(C)cc4n3)c2)cc1 41085926 CJKNHVFDTBTKGT-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 44791834 GGNKATROWRSGKC-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 44886154 BKSVIRILNDXWMC-UHFFFAOYSA-N 442.924 4.904 0 40 IJAB C[C@@H](NC(=O)Nc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 57015957 BEOGQCISYQTHMW-JPYJTQIMSA-N 438.572 4.961 0 40 IJAB COC(=O)c1cc(CNC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)oc1C 58744329 NDEBLCYOFMIZJQ-UHFFFAOYSA-N 448.306 4.675 0 40 IJAB CN1c2ccc(Cl)cc2-c2nc(SCc3ccc(Cl)cc3)ncc2S1(=O)=O 67260121 FCSXJLPKIREPBM-UHFFFAOYSA-N 438.361 4.881 0 40 IJAB CCn1cnnc1C1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CC1 78806038 XKAIQYMYQOIONC-UHFFFAOYSA-N 445.596 4.628 0 40 IJAB Cc1nc(Cl)cc(NNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)c(C)c2)n1 78993916 AIKHTDMUZCCWHE-UHFFFAOYSA-N 446.942 4.724 0 40 IJAB O=C(N[C@@H](CCc1cccc(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749177 LKQNPTJSKHQTCZ-QFIPXVFZSA-N 437.442 4.889 0 40 IJAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1ccc(Cl)cc1 103828422 ZVDWESDSUSVYSP-IBGZPJMESA-N 444.940 4.809 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)[C@H]1C[C@H]2CC[C@H]1C2 104694237 XSQXMVSRJIJHPG-OXJKWZBOSA-N 425.385 4.812 0 40 IJAB CSc1cccc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 222388525 FDQVWEMTPRZGDH-UHFFFAOYSA-N 444.553 4.766 0 40 IJAB CC(C)Oc1ccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 222721305 RJNSTFZFHJGKHD-MOHJPFBDSA-N 432.520 4.587 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C 222901760 JMESMYASCFMAEZ-GOSISDBHSA-N 428.548 4.660 0 40 IJAB COCc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 223421793 LWPRTMUOSBGGBN-VWLOTQADSA-N 432.545 4.860 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 223630850 DDRPVOWIVPEXJZ-NRFANRHFSA-N 428.598 4.509 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223871039 MYLQFIXGVILWFR-VXKWHMMOSA-N 447.951 4.803 0 40 IJAB Cc1nc(NC(=S)N[C@@H](C)c2ccccc2)c(Br)cc1Br 223954949 KPAZAODLAYRWJM-VIFPVBQESA-N 429.181 4.963 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 224312021 IROLTMXCOSCZDD-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 224321799 YEGXZSYZJIAOJD-SANMLTNESA-N 446.566 4.843 0 40 IJAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 224390718 VGTQZWOCQDXKEG-RUZDIDTESA-N 446.566 4.923 0 40 IJAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2)cc1 224524820 WOHJOFWOIXMELU-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(F)cc1 225351555 JLTANZGGWRMTQA-XMMPIXPASA-N 440.559 4.633 0 40 IJAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@](O)(c1ccsc1)c1cccs1 253397376 FQDGDYHDHKBVAP-LJQANCHMSA-N 425.497 4.813 0 40 IJAB O=c1c(=Cc2ccc(-c3cccc(Cl)c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 254759796 RJPFCZJSJFHXNG-UHFFFAOYSA-N 440.311 4.933 0 40 IJAB COc1ccccc1C(=O)NC[C@H]1CC[C@H]([C@H](NC(=O)C(C)(C)C)c2nccs2)CC1 257217081 CXIFIHWVLMNXTL-ZWOKBUDYSA-N 443.613 4.592 0 40 IJAB Cc1cnc2c(C(=O)N3CCC[C@@H](c4cc(Nc5ccc(F)cc5)cc(C)n4)C3)cnn2c1 257299027 ROKCELDLOZYWEO-GOSISDBHSA-N 444.514 4.644 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)Oc3ccc(F)cc3)CC2)n1 257327551 XBUOQTWKTINSIJ-CUWPLCDZSA-N 448.542 4.844 0 40 IJAB O=C(N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1)C1(c2ccc(Cl)cc2)CCCC1 390829318 DNLNJPPYAYZZJF-NRFANRHFSA-N 449.975 4.679 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)NC(C)C 408597292 USONEZKAGPKHOE-UHFFFAOYSA-N 436.577 4.524 0 40 IJAB O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 408970586 IVPAUBRQQXTKRO-UHFFFAOYSA-N 425.743 4.815 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCCC2=CCCCC2)cc1)c1ccccc1 409229704 TYCMNSURQWSOIC-HXUWFJFHSA-N 440.609 4.665 0 40 IJAB CN(C(=O)c1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCC[C@@H](Oc2cccc(F)c2)[C@@H]1O 585271722 BXYXGAZPWDPWCA-KJXAQDMKSA-N 427.447 4.658 0 40 IJAB CC[C@@H](C)Nc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1 719077 MLVDVYIKIPKMIS-SECBINFHSA-N 441.788 4.935 0 40 IJAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)cc3N2)cc1 865302 ZQQYJBOQBVGPFO-AEFFLSMTSA-N 432.402 4.510 0 40 IJAB COc1cccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 1365852 SPCGMMOFUXTTPF-GOSISDBHSA-N 440.487 4.842 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCCCC4)n12)CCCC3 1376507 XHVWSYLQBQCPKF-UHFFFAOYSA-N 443.642 4.836 0 40 IJAB COc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(OC)cc4)sc3c2)cc1 1515406 ISRKRMWTBBRCDG-UHFFFAOYSA-N 433.489 4.818 0 40 IJAB COC(=O)c1ccc(N2COc3ccc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C2)cc1 2126157 RVUYVXAQWXBMGX-UHFFFAOYSA-N 443.455 4.612 0 40 IJAB biogenic CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1F 3356496 HMXPRULGKXJQKZ-INIZCTEOSA-N 427.701 4.635 0 40 IJAB COCCN(C(=O)c1ccccc1OC)c1nnc(-c2ccc(C(C)(C)C)cc2)s1 4880751 HJQUVAOEJSKELE-UHFFFAOYSA-N 425.554 4.804 0 40 IJAB CCC[C@H](C(=O)n1nc(C)cc1C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 8442240 XVDOZMYITBYVON-GOTSBHOMSA-N 439.581 4.585 0 40 IJAB COc1cc(CSc2nc(CC(=O)NCc3ccc(C)cc3)cs2)cc(OC)c1 8853648 ALNQVRKGLLWTRN-UHFFFAOYSA-N 428.579 4.620 0 40 IJAB NC(=O)N[C@H](CC(=O)N[C@@H]1CCSc2ccccc21)c1cccc(Oc2ccccc2)c1 8881064 COSRVEYEUMZMAU-FGZHOGPDSA-N 447.560 4.932 0 40 IJAB CCCN1C(=O)[C@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21 8920247 YIDCNBZKKQQFOX-QHCPKHFHSA-N 444.369 4.900 0 40 IJAB COc1cc(CC(=O)Nc2ccc(Sc3nc4ccccc4[nH]3)cc2)cc(OC)c1OC 9127672 GYZPSMNKWCQCKL-UHFFFAOYSA-N 449.532 4.921 0 40 IJAB CCOc1cccc2cc([C@@H](C)NC(=O)CNC(=O)Cc3cccc4ccccc34)oc12 9254532 IEZHLUZLZKNDDV-QGZVFWFLSA-N 430.504 4.521 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccccc1Cl)S2 9295107 ONOSLCJKUGCLMC-PMACEKPBSA-N 441.988 4.844 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)c(C)c1 9640419 BZTKULXTZDUBBI-UHFFFAOYSA-N 449.576 4.568 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cccc(OCc2c(C)noc2C)c1 9712084 JKAAUFCTTYUWJV-UHFFFAOYSA-N 436.468 4.566 0 40 IJAB Cc1ccc(C)c(C(=O)CSc2nccn(-c3ccc(Br)cc3)c2=O)c1 12415803 UDBOOGRUMNFJHI-UHFFFAOYSA-N 429.339 4.587 0 40 IJAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1F 12880687 BSVDNMIHVMVBTM-UHFFFAOYSA-N 437.353 4.640 0 40 IJAB O=C(Nc1ccc(-c2nccs2)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 13100857 NHEIERBUIFOXSD-KRWDZBQOSA-N 425.941 4.954 0 40 IJAB Cc1c(CC(=O)NCCCO)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 13573875 UZPXZCLWCDPICQ-UHFFFAOYSA-N 439.895 4.518 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2c(C)cccc2C)cc1)S(=O)(=O)c1ccccc1 13584917 DEJBBTNBCQBVKB-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C 14122402 PCZBPFRQUNHGRY-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCc3ccccc32)cc1 16778245 SPGUSHYNSFSIPC-UHFFFAOYSA-N 430.533 4.823 0 40 IJAB O=c1/c(=C/c2ccc(-c3ccc(Cl)cc3)o2)sc2nc(/C=C/c3ccccc3)nn12 16779446 GXBBOHONSYDFSX-NCQAQJBZSA-N 431.904 4.783 0 40 IJAB Cc1ccccc1C(=O)NCc1ccc(-c2n[nH]cc2C(=O)N(C)Cc2ccccc2)cc1 19236893 MYSLRLLCWBCJEO-UHFFFAOYSA-N 438.531 4.587 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC(C)(C)C)C1 19448793 DZLSJNSFRXBDIS-MHZLTWQESA-N 435.612 4.861 0 40 IJAB CCc1ccccc1Nc1nc([C@@H]2CCCN(C(=O)c3cnccn3)C2)c2sccn12 19523107 BEFUARDYYWHVEU-QGZVFWFLSA-N 432.553 4.512 0 40 IJAB CNc1ncccc1CN1CCC[C@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)[nH]n1 19703766 GTVDRFFLABHQCO-NRFANRHFSA-N 445.489 4.824 0 40 IJAB Cc1nc(C)c(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)o2)s1 25459582 QMONVZALHMDXJQ-AWEZNQCLSA-N 428.583 4.729 0 40 IJAB Cc1ccc(Sc2ccc(CN(C(=O)c3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)cc1 32593340 XEZIJLPAAYVRJI-IBGZPJMESA-N 441.574 4.569 0 40 IJAB COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC 33907962 XQWITZSWWXOLEV-PBDKAQRYSA-N 438.612 4.741 0 40 IJAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H]4CCC[C@H](C)[C@@H]4C)c23)C1 34896117 YHJSWKLUVTWZPI-DWRORGKVSA-N 428.646 4.885 0 40 IJAB COC(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2c(C)ccc(Cl)c2s1 35586515 BLNFZHLNFVEEMV-UHFFFAOYSA-N 445.972 4.643 0 40 IJAB COc1ccc(-c2nc3cnccn3c2Nc2ccc(Br)cc2)cc1OC 35615927 JJUDKTVDZMJAIG-UHFFFAOYSA-N 425.286 4.920 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1 35684581 BNFOWEWQMZQUQF-GOSISDBHSA-N 437.887 4.642 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)cc1 35684647 GTCVDPBBVJMJQZ-SFHVURJKSA-N 437.887 4.642 0 40 IJAB Cc1ccc(-n2c(SC3CCS(=O)(=O)CC3)nnc2-c2ccc(Cl)cc2)cc1 79058307 IJQXNGUFZYMFFP-UHFFFAOYSA-N 433.986 4.565 0 40 IJAB COc1cccc(-c2c[nH]c([C@H]3CCCN3C(=O)c3cc(C)n(-c4ccccc4)n3)n2)c1 84116922 MCOUXPMNOKFIPN-HSZRJFAPSA-N 427.508 4.557 0 40 IJAB Cc1ccc(C(=O)[C@@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100394748 YUGKDERICMXFTB-XZKAFTKBSA-N 435.907 4.610 0 40 IJAB COc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)NCCc5ccc6c(c5)OCCO6)(C4)C2)C3)cc1 100783519 WVYRNUAPDVKNSE-QHSPCKSISA-N 447.575 4.663 0 40 IJAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1 138955668 GBJQLTVXIAKSRU-UHFFFAOYSA-N 445.515 4.813 0 40 IJAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O 215133162 HDDBDYWUOZMOFE-CNHKJKLMSA-N 437.876 4.741 0 40 IJAB CCc1ccc(N([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 220263563 KRCXEIJATMKJCL-SFHVURJKSA-N 438.549 4.835 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 222900783 WDMNVWCKQXOHPJ-HSZRJFAPSA-N 426.626 4.603 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223359472 DADRUYNOHRGHGD-QGZVFWFLSA-N 443.758 4.579 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 223707046 SAPYRKYUVJCBDH-DEOSSOPVSA-N 446.591 4.983 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 223771933 VXUWUWODLQBBHJ-DNQXCXABSA-N 442.544 4.764 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224075772 ZIZUPUDDJWKRNP-INIZCTEOSA-N 437.367 4.562 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 224137722 QXXHDSVFECISIE-NRFANRHFSA-N 433.017 4.825 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)c1 224416269 WLMJBZJHCPUHJL-FQEVSTJZSA-N 436.577 4.615 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C 224957332 DYCDWAKWLJBFBB-AREMUKBSSA-N 446.566 4.841 0 40 IJAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C 225526927 LDGSMUUCEFWZAN-BJKOFHAPSA-N 447.608 4.521 0 40 IJAB COc1ccc(C2(C(=O)Nc3ccc(OCC(=O)N4CCCC4)cc3)CCCCC2)cc1 225558573 CPYXJTDNRUPQOT-UHFFFAOYSA-N 436.552 4.537 0 40 IJAB Cc1nc([C@@H]2CCCN(CCc3ccccc3)C2)nc(C)c1CC(=O)NC1CCCCC1 257247625 IZVGZIAYWGBROX-HSZRJFAPSA-N 434.628 4.507 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)C2CCCC2)CC1 257291608 QHVMNXOEONECMA-UHFFFAOYSA-N 436.571 4.970 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CN(C(=O)CCCc3ccc(F)cc3)CCO2)n1 257323653 WLGRDHZROIQABW-HSZRJFAPSA-N 434.515 4.591 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)cc1 257331051 XRESPEDWCZKZMY-NRFANRHFSA-N 426.900 4.670 0 40 IJAB C[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H](OP(=O)(N4CC4)N4CC4)CC[C@H]32)CC1=O 299811004 DACUNLDRGUVBLL-XZLQSDTDSA-N 434.561 4.969 0 40 IJAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1 408584383 PCPVTOXBUVFKLS-UHFFFAOYSA-N 437.565 4.628 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408678793 DBCJUXWXBCOWAQ-ROUUACIJSA-N 429.303 4.502 0 40 IJAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 874884 JOQNLKHJHBHGKL-UGKGYDQZSA-N 449.620 4.762 0 40 IJAB C[C@H](Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1cccc(Cl)c1 917331 CZZNKDMGVWFWBW-LBPRGKRZSA-N 436.368 4.853 0 40 IJAB COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 925169 RGXYSYWMZOZUCL-UHFFFAOYSA-N 429.545 4.901 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(CNc2ccccc2)n1-c1ccccc1 997519 KIGAPOXWZBVMIV-UHFFFAOYSA-N 429.549 4.919 0 40 IJAB COc1cc(C(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC 1043659 WEWRQRBNINIRDN-HXUWFJFHSA-N 430.504 4.756 0 40 IJAB biogenic Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1352989 MMWNFXRAIIOGOI-UHFFFAOYSA-N 438.959 4.620 0 40 IJAB C[C@H]1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)c5cccs5)CC4)c23)C1 1377084 YBXKZXBCJBIDPY-AWEZNQCLSA-N 438.622 4.717 0 40 IJAB CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(N4CCOCC4)c23)CO1 2220445 LUKYOKIMGXAKLY-UHFFFAOYSA-N 427.595 4.672 0 40 IJAB Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2)no1 2440686 MFQPFIDDULJCMY-SFHVURJKSA-N 437.249 4.602 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c(C)n1C[C@@H]1CCCO1 2626842 VZZHIVBYNGMNNV-KRWDZBQOSA-N 428.583 4.854 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 3273633 GXAGTNAWUBSBKP-INIZCTEOSA-N 445.519 4.595 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 4747532 LVKBBNPLRJQFRK-QHCPKHFHSA-N 427.548 4.781 0 40 IJAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 5222639 RIPKCRCUFJSKKD-AWFZIUMBSA-N 442.552 4.707 0 40 IJAB biogenic COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(F)cc3)CC2=O)c1 8758527 PCRBZFFIJQHUFL-SFHVURJKSA-N 445.494 4.761 0 40 IJAB O=C1CCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc2N1Cc1ccccc1 8840658 PQRYTLAJSIHMDO-UHFFFAOYSA-N 446.572 4.846 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 8901079 IZCKAPPOCIDXQG-UHFFFAOYSA-N 440.499 4.754 0 40 IJAB Cc1ccccc1-n1nc2c(c1NC(=O)C(c1ccccc1)c1ccccc1)C[S@@](=O)C2 8919764 WBNJCAIJWPRWNM-YTTGMZPUSA-N 441.556 4.714 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2nc(C)cs2)n1C1CCCCC1 9095727 XTLQFPNPJLCGQD-UHFFFAOYSA-N 443.598 4.955 0 40 IJAB Cc1cc(N2CCCC2)ccc1NC(=O)CNC(=O)c1sc2ccccc2c1Cl 9216601 PUMUVDFOUWPVOY-UHFFFAOYSA-N 427.957 4.832 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(NC(=O)c3cccs3)cc2)c(OC)c1 9416877 LCRVNDQMSYVXDK-HXUWFJFHSA-N 436.533 4.995 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 9501131 JEQKONXDFSEFIK-QFIPXVFZSA-N 443.591 4.776 0 40 IJAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN(c2ccc(O)cc2)CC1 9512785 IOIYCLITDIQUPW-UHFFFAOYSA-N 443.522 4.961 0 40 IJAB Cc1ccc(S(=O)(=O)c2cn(Cc3cccc(C)c3)c3cc(F)c(F)cc3c2=O)cc1 9859141 YHEWBYBTAVXROG-UHFFFAOYSA-N 439.483 4.778 0 40 IJAB O=C(CSc1nccn1-c1cccc(F)c1)N1N=C(c2ccco2)C[C@H]1c1ccco1 9870595 CNFMSCPYFWOFMI-SFHVURJKSA-N 436.468 4.667 0 40 IJAB CCc1nn2c(=O)cc(CSc3ccc(C)cc3)[nH]c2c1-c1ccc(OC)c(OC)c1 9936230 IUKQBVXCZNKUMH-UHFFFAOYSA-N 435.549 4.870 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1 10212743 NCEUPJKOPWSLBF-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB COc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)Cc3ccccc3)nc12 10381627 YADDGWHRQPIYMR-UHFFFAOYSA-N 440.956 4.821 0 40 IJAB O=C(Cc1noc2ccccc12)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908732 VKTGOYIDBUERNY-UHFFFAOYSA-N 426.451 4.679 0 40 IJAB O=C(CCc1nc2ccccc2s1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11763829 HZIXRMJPDWSDOS-UHFFFAOYSA-N 434.590 4.882 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@H]1c1ccccc1 12377967 QPSZNLWXEBRDEL-NRFANRHFSA-N 443.532 4.943 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(SC(F)F)cc2)n(C[C@H]2CCCO2)c1C 12520403 MKIZCDMBNLWGSI-OAHLLOKOSA-N 427.542 4.724 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@@H](C)c3ccc(Cl)cc3)n2)c(OC)c1 12753444 NCPZIKXZKOCIHR-ZDUSSCGKSA-N 431.945 4.770 0 40 IJAB COc1ccccc1[C@@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)N(C)C 12754352 AMQYCHAFGIEYBO-OAQYLSRUSA-N 446.576 4.642 0 40 IJAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3nc(CN4CCOCC4)cs3)c2c1 12770061 VUWNBMJIMRRSPL-UHFFFAOYSA-N 444.560 4.751 0 40 IJAB COc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2Cc2ccccc2)c1 12818564 OTMYCZNEOFLRSR-QGZVFWFLSA-N 445.548 4.516 0 40 IJAB Cc1ccsc1[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1c(C)cccc1C 12871481 UEKXFZBGMFBCHO-SFHVURJKSA-N 442.610 4.828 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)n2)cc1F 12980829 UYGAHOHLYAZYFM-UHFFFAOYSA-N 445.903 4.990 0 40 IJAB COc1cc2c(cc1NC(=O)CCn1cnc3c(C)cccc3c1=O)oc1ccccc12 13007082 ARHBVERQGMUHPB-UHFFFAOYSA-N 427.460 4.642 0 40 IJAB COCCCn1c(SC[C@@H]2CN=C(c3ccccc3)O2)nnc1-c1ccccc1Cl 13008740 IVFMXPUNSOUHSK-KRWDZBQOSA-N 442.972 4.573 0 40 IJAB Cc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1NC(=O)c1ccco1 13128116 MQTWGXWNOJWGTJ-UHFFFAOYSA-N 442.519 4.632 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1C 14398585 MCMQOTRIDYERKR-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc2c(c1)OCCO2 17100120 HYNZXYKVAZGATI-UHFFFAOYSA-N 436.471 4.906 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1cccs1 17192271 VTVUWCYXJCJJTC-UHFFFAOYSA-N 432.530 4.849 0 40 IJAB Cc1ccc2c(C)c(C(=O)N3CCC(O)(CN4CCCC[C@@H]4c4cccnc4)CC3)oc2c1 19217979 DYMQSBYCBDVPNV-HSZRJFAPSA-N 447.579 4.639 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@H]2CC23CCC3)C1 19449033 UGHIAJPSUGCKJX-GJZUVCINSA-N 436.621 4.891 0 40 IJAB C[C@@H](CC(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1ccnc1 19455224 DQTZUCQUHHYDDA-GJZGRUSLSA-N 449.502 4.778 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2cccc(F)c2)C1 19529019 HGTJVQYLLGBZSF-VWLOTQADSA-N 436.552 4.765 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2F)nc(C2CC2)n1 19592104 DFBOKXAFRQRMPQ-QFIPXVFZSA-N 443.526 4.659 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@@H]2c2ccc(-c3cccc(C(N)=O)c3)cn2)ccc1F 19688912 PXEQGBMXAPYVAB-RUZDIDTESA-N 445.538 4.981 0 40 IJAB COc1cccc(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)c1 19694466 NUDBHMYKHXMZHP-QHCPKHFHSA-N 448.542 4.654 0 40 IJAB COc1cccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)o2)c1 19927428 PLJDQUGXYPSTKH-UHFFFAOYSA-N 425.293 4.939 0 40 IJAB COc1ccc(SCC(=O)NCCSCc2c(F)cccc2Cl)cc1OC 20105351 WNKYTEAVRBXKBR-UHFFFAOYSA-N 429.966 4.638 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)CC1 20241847 ZSGXSOKTWZTUIS-UHFFFAOYSA-N 429.564 4.887 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCOCC2)c(Br)c1 20611579 NUVRPOVSHXIOFS-UHFFFAOYSA-N 441.325 4.700 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12 20675158 FHQPAMCWXJWZIQ-DHIUTWEWSA-N 449.551 4.741 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1cccs1)N(C(=O)c1ccccn1)c1ccccc1 35314090 ODZKYPXHINVKCM-HSZRJFAPSA-N 427.529 4.848 0 40 IJAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C 45670494 KDGGQHAXUIBWLL-UHFFFAOYSA-N 426.494 4.695 0 40 IJAB CN(c1ccccc1)c1ccccc1NC(=O)N[C@H](CN1CCCC1=O)c1ccccc1 48234718 UBFGHXSICRVRFA-HSZRJFAPSA-N 428.536 4.940 0 40 IJAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 64558153 KIOFDVOWFBABKN-FQEVSTJZSA-N 439.920 4.980 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3cc[nH]c3c2)C12CCCCC2 72324406 MTEMFLZTCJCAJS-QHCPKHFHSA-N 431.536 4.695 0 40 IJAB biogenic CCOC(=O)/C=C1\N[C@@]2(C)CCCC[C@H]2[C@@]12C=C(C)[C@H](c1cc(C)ccc1OC)CC2=O 85408705 WQVSDWDDNOWAJV-MUYBNBJISA-N 437.580 4.992 0 40 IJAB Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 89761946 FHWDLRPZAFVSSM-MFGWJJONSA-N 443.576 4.730 0 40 IJAB O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCOC[C@H]1C[C@H](O)c1ccccc1 89826183 QIINJAHMVDTYIO-AEFFLSMTSA-N 426.460 4.655 0 40 IJAB C[C@]1(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccccc4)s3)c2)C[C@H]2C=C[C@H]1C2 108507575 INXWFYMJHLYLQB-RGUAHJAXSA-N 430.533 4.998 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Br)c1 218880427 FOKMXBTZNJORJU-UHFFFAOYSA-N 449.364 4.613 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)CC(C)(C)O2 219689408 PLLSEMYQILCASK-FZKQIMNGSA-N 434.330 4.644 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 222383350 NJSMGFUGZHNHFB-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223080986 LSCXPXIDXNOQKM-HXUWFJFHSA-N 445.003 4.978 0 40 IJAB Cc1cc(OCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1Br 223232618 OVDBQJYIRAPQCJ-UHFFFAOYSA-N 438.734 4.947 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223363822 DJXSNUTZROZMGI-XMMPIXPASA-N 434.967 4.659 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223515939 IAYAAMKYCBARAF-SFHVURJKSA-N 433.017 4.808 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1 223813674 OEGHXLADCXTAGN-IBGZPJMESA-N 442.600 4.843 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1c1ccc2c(c1)OCO2 224022313 FHXDEDMUXUJRJS-BJKOFHAPSA-N 440.528 4.778 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 224534923 FTKJIZILOBUVFG-UHFFFAOYSA-N 426.563 4.835 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 225750710 KNRHQDDOUHMSEG-WMZHIEFXSA-N 442.625 4.651 0 40 IJAB COC(=O)c1cc(NC(=O)C2(c3cccc(C)c3)CCOCC2)ccc1OCC(C)C 225771980 FIJHFTQRGBZIAF-UHFFFAOYSA-N 425.525 4.503 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCc1ccccc1 255933190 GHVMQYHOOAJECD-UHFFFAOYSA-N 434.952 4.996 0 40 IJAB NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(Cl)c(F)c2)CC1 257204432 AUPAHQMZXQYICC-UHFFFAOYSA-N 437.946 4.851 0 40 IJAB COc1ccc([C@H]2CN(C(C)=O)CCN2Cc2cccc(-c3ccccc3OC)c2)cc1 257314841 UYSJXCZLISXOFV-AREMUKBSSA-N 430.548 4.776 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)C(=O)O)n[nH]1 408631867 MLTAHJXBEHOXRP-UNOMPAQXSA-N 443.500 4.702 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccccc4)CC3=O)cc2)cc1 408641522 COASAAJVGFBYTC-FQEVSTJZSA-N 429.472 4.566 0 40 IJAB CCOc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(OCC)cc3)n2)cc1 408695717 SIPDCJOOYQUOAD-UHFFFAOYSA-N 428.492 4.984 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1cccc(F)c1Br 556017102 LTIWNBCYZIPPAD-IBGZPJMESA-N 441.300 4.568 0 40 IJAB COc1cc([C@H](C)NC(=O)NC[C@@H](O)c2ccc(C(F)(F)F)cc2)cc2ccccc12 1256125120 PXHVKDVHQYMHAG-VBKZILBWSA-N 432.442 4.961 0 40 IJAB O=C(N[C@H](Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1)c1ccnc2[nH]c(O)nc12 1617032435 VYOWQHHIJSVPIN-QGZVFWFLSA-N 445.281 4.823 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 834678 FXTNBIRHWNSWFJ-JTQLQIEISA-N 428.113 4.748 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCCC3)n2)cc1 890681 MDDPICNPXVXNGS-UHFFFAOYSA-N 425.476 4.666 0 40 IJAB Cc1cc(I)ccc1NC(=O)/C(Br)=C/c1ccccc1 955799 OZSSWEPVRANFGF-UVTDQMKNSA-N 442.094 4.974 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 1020000 SIBUUSLNMNBGSH-FQEVSTJZSA-N 448.500 4.633 0 40 IJAB O=C(Nc1ccccc1)N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359964 KISUQBIMBYWYGF-UHFFFAOYSA-N 432.911 4.853 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 2410495 QWYIXEWCZBQMBM-GOSISDBHSA-N 438.892 4.970 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 2414797 JWBHBKBWXWCEJG-HXUWFJFHSA-N 447.516 4.800 0 40 IJAB O=C(CSc1nnc2[nH]c3ccccc3n12)Nc1cc(C(F)(F)F)ccc1Cl 2664258 WSVHXSXBGNGHSQ-UHFFFAOYSA-N 425.823 4.614 0 40 IJAB O=C(OCc1ccc(Br)cc1)c1ccc(COc2ccc3c(c2)OCO3)o1 2774945 AVWFVAYGEOFWIY-UHFFFAOYSA-N 431.238 4.707 0 40 IJAB COc1cccc(CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)c1 2969605 NTGGDWBUCIHDAG-UHFFFAOYSA-N 444.564 4.634 0 40 IJAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3254924 QUCLNQTUATZPAD-UHFFFAOYSA-N 429.303 4.638 0 40 IJAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1 3346301 XAKYLZJRMQLINE-UHFFFAOYSA-N 439.286 4.523 0 40 IJAB CCCCOc1ccc(-c2nnn(CC(=O)N(c3ccccc3)c3ccccc3)n2)cc1 6481113 OEKBJAGBKIZQFZ-UHFFFAOYSA-N 427.508 4.884 0 40 IJAB COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C)cc3C)cc2)cc(OC)c1OC 8452519 AHUAJOMXLLEHEG-UHFFFAOYSA-N 434.492 4.834 0 40 IJAB COC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CCN(C(C)C)C2 8793087 BTEFNYQXFSXFOG-UHFFFAOYSA-N 427.353 4.860 0 40 IJAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccccc4)cc2)N3)C1 8927658 MJQSOSKWWBMWEP-OAQYLSRUSA-N 433.533 4.774 0 40 IJAB COc1ccc2c(c1)c(-c1csc(NC(=O)c3cccc(NC(C)=O)c3)n1)c(C)n2C 8993111 ZTKKKOVWUXUNCB-UHFFFAOYSA-N 434.521 4.830 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)N[C@H](C)c3cccs3)n2Cc2ccco2)c1 9126350 KQUBOETZWLPSCE-MRXNPFEDSA-N 438.578 4.926 0 40 IJAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)cc1 9189587 HLQHPBMYATVXKH-HXUWFJFHSA-N 433.581 4.867 0 40 IJAB biogenic CCOCCCNCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(OC)cc1 9223526 VDTDEKGAUFRGBW-AREMUKBSSA-N 445.563 4.542 0 40 IJAB COc1cc(CCC2CCN(Cc3nc(-c4ccccc4OC)no3)CC2)cc(OC)c1 10027499 NXKOBIHSYRSAEP-UHFFFAOYSA-N 437.540 4.607 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)c2c1 10273882 POWUVQQQAJESAQ-UHFFFAOYSA-N 441.531 4.878 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4c(C)cc(C)cc4C)ccc32)cc1 10327719 ZCYRXCVHURPVDV-UHFFFAOYSA-N 434.561 4.924 0 40 IJAB Cc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)c1 10337051 RXRUOCLMAXQFQH-FCHUYYIVSA-N 428.883 4.590 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3OC)N3CCC(C)CC3)no2)cc1 11905342 GICGQUSTNMCEBL-QHCPKHFHSA-N 449.551 4.562 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCC(C)CC3)no2)cc1 11905360 BDLZDENFTUOHQF-DEOSSOPVSA-N 449.551 4.562 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 12535943 SCQJKUZYHGPTIK-BLLLJJGKSA-N 426.510 4.705 0 40 IJAB CC(C)(C)P(=NC(=O)c1cc(Cl)cc(Cl)c1)(N1CCOCC1)N1CCOCC1 12575515 IGGLHQYHUSDYEU-UHFFFAOYSA-N 448.331 4.628 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)c1 12614668 LRQAOISGVNRIKT-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB O=C(c1ccccc1)N1CCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1 13040221 LNTRLBQGKZIAEV-UHFFFAOYSA-N 434.952 4.974 0 40 IJAB Cc1cccc(C)c1-n1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O 13146114 JEKXHODCBYRYDR-IRXDYDNUSA-N 435.593 4.599 0 40 IJAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 14271237 AETRZTCRRGBYPQ-UHFFFAOYSA-N 447.560 4.782 0 40 IJAB CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)CC(C)C 14826994 KPLBOWKEQXYXSD-DHIUTWEWSA-N 430.497 4.552 0 40 IJAB biogenic,in-vitro CCO[C@@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)c1ccccc1 16687937 KWNYTJBXQAYMJA-OAHLLOKOSA-N 443.179 4.965 0 40 IJAB CCOc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1 16884221 SCSUYEGWYNTKIG-GOSISDBHSA-N 432.520 4.738 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(F)cc1)c1cccc(Cl)c1 17209581 OYCFOZITUNFNLW-UHFFFAOYSA-N 442.903 4.835 0 40 IJAB COc1ccc(CC(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3ccncc3)CC2)cc1 19084711 HIJNOPTWHBBORX-UHFFFAOYSA-N 444.579 4.793 0 40 IJAB Cc1cc2occ(CC(=O)N3CCC[C@]4(CCC(=O)N4)[C@H]3c3ccc(F)cc3)c2cc1C 19125426 HCPYEAYZBMOLHV-FTJBHMTQSA-N 434.511 4.744 0 40 IJAB Cc1ccc2c(C)c(C(=O)N3CCC(O)(CN4CCCC[C@H]4c4cccnc4)CC3)oc2c1 19217982 DYMQSBYCBDVPNV-QHCPKHFHSA-N 447.579 4.639 0 40 IJAB Cc1cc(C(=O)N2CCC[C@](Cc3ccccc3-c3cccnc3)(C(=O)N(C)C)C2)cs1 19571712 XXYRBURFEGERAX-AREMUKBSSA-N 447.604 4.672 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC2CCCC2)CC1 19700211 LYZXQNZFJIJIOX-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB Cc1nc2sc3c(c2c2nc(-c4ccccc4O)nn12)CCN(Cc1ccccc1)C3 20567226 WORUBWCSIWREPW-UHFFFAOYSA-N 427.533 4.578 0 40 IJAB O=C(CSc1nccn(-c2cccc(Cl)c2)c1=O)Nc1ccccc1C(F)(F)F 20597826 OZDHVPUVYGQIPL-UHFFFAOYSA-N 439.846 4.636 0 40 IJAB COc1cc(NC(=O)COc2ccc(F)cc2)c(-c2nc(-c3ccccc3)no2)cc1OC 20717391 MICZQAQZRAVWJE-UHFFFAOYSA-N 449.438 4.577 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)c1c(C)nn(Cc2ccccc2)c1C 20922986 DIOAJWISJPZYSU-UHFFFAOYSA-N 442.357 4.592 0 40 IJAB COc1cccc(N2C(=O)N(Cc3cccc(Cl)c3)c3ccccc3S2(=O)=O)c1 21661390 WRSWCHBSYSVURH-UHFFFAOYSA-N 428.897 4.684 0 40 IJAB Fc1ccccc1N1CCN(CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 24992483 GJVDPNNZMJVWSR-UHFFFAOYSA-N 434.437 4.649 0 40 IJAB COC(=O)c1cc2ccccc2cc1OC(=O)Cc1csc(-c2ccc(OC)cc2)n1 25320687 XPTIBLBCZVQCPJ-UHFFFAOYSA-N 433.485 4.907 0 40 IJAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)OC(C)C)CC2=O)cc1 27789013 IQLPCCVMUIMBQT-FQEVSTJZSA-N 433.552 4.851 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)[C@H](C)n1nc(C(F)(F)F)cc1C 28229523 IUCQVKBOGJAWAP-AWEZNQCLSA-N 439.869 4.925 0 40 IJAB CSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4c3oc3ccccc34)C2)cc1 33169573 IGUFCXQCZYOCLG-QGZVFWFLSA-N 432.549 4.631 0 40 IJAB O=C(Nc1ccccc1Cl)Nc1snnc1C(=O)N1CCCC[C@H]1c1cccnc1 33436085 MHLAHUYIBJKKMR-INIZCTEOSA-N 442.932 4.598 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc(=O)n2o1 41089740 CMGFRTOKSQAJHU-UHFFFAOYSA-N 425.897 4.794 0 40 IJAB Cc1cccc2sc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)nc12 48513871 NXIZRTAFBPWBTC-UHFFFAOYSA-N 442.591 4.512 0 40 IJAB COc1cc([C@@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)ccc1OCC(C)C 49546873 ZKGDXVGUSCBWGB-SFHVURJKSA-N 438.549 4.691 0 40 IJAB CCCOc1c(Cl)cc(C(=O)N(CC)c2ccc(Br)cn2)cc1OC 58355351 DBNSEYBGJBXBQS-UHFFFAOYSA-N 427.726 4.962 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCCC)cc1 67238557 RNMHBVHBDSMRJE-UHFFFAOYSA-N 426.586 4.907 0 40 IJAB O=C(CSc1ccc(F)cc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77099579 BCCCASSPHCOERC-UHFFFAOYSA-N 437.418 4.613 0 40 IJAB COCc1nnc(-c2cccc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)c2)o1 95463623 VKGPTFJBCBTOAY-UHFFFAOYSA-N 433.439 4.744 0 40 IJAB Cn1ccnc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)N1c2ccccc2Sc2ccccc21 100127698 FMRKKFFKHLULPV-IRXDYDNUSA-N 432.549 4.657 0 40 IJAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1ccc(OC2CCCC2)cc1 219155249 FOMTXSDGCXEIEK-UHFFFAOYSA-N 448.544 4.822 0 40 IJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 219351870 ZZKXOTJINQIKQJ-PKTZIBPZSA-N 425.550 4.668 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220689371 OHVUYPDMMJCCPZ-KDOFPFPSSA-N 443.396 4.724 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222511978 MATBBMKZOPIVBS-YWZLYKJASA-N 440.968 4.518 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223329061 DKFVMHMFKNSBDF-GOSISDBHSA-N 425.381 4.639 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cc(C)ccc1C 223923967 DATCVDMYFYCNJY-GOSISDBHSA-N 445.401 4.552 0 40 IJAB CSc1ccc(S(=O)(=O)NC[C@H](C)c2ccccc2)cc1C(=O)N1CCCCCC1 224327511 ZWZIKUFATGTFMP-SFHVURJKSA-N 446.638 4.507 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Cl)cc1 224460353 UIYHCQHPIOOLKX-BWAGFHJFSA-N 438.984 4.893 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 224813805 QEYNHZWVVUZYJC-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225103613 ZXNIBVSPPSCICV-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 225213107 KRFMLODKNZVSLL-RTBURBONSA-N 430.589 4.948 0 40 IJAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(OC)c(C)c1 225240442 HODJWTJKIHBOGO-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 225518941 RXLHMMGAJANDGF-XMMPIXPASA-N 434.967 4.659 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 225525250 BXKNZEGLFVYMAG-LJQANCHMSA-N 436.577 4.706 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)c1 225651412 HGHVDWFUXHJECG-BJKOFHAPSA-N 447.608 4.774 0 40 IJAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 225676065 KKXAJTMDIRSRTR-UHFFFAOYSA-N 428.560 4.552 0 40 IJAB COc1ccc(Br)c(C(=O)NCC2(c3ccc([C@@H](C)O)s3)CCCC2)c1 225682178 ALOFSBIAULJDBL-CYBMUJFWSA-N 438.387 4.814 0 40 IJAB Cc1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)c(C)c1 225838004 SFGDOHQJNJOYHW-UHFFFAOYSA-N 447.276 4.529 0 40 IJAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3ccccc3Oc3ccccc3)CC2)n1 257200461 ADLMROJDEASFDV-UHFFFAOYSA-N 444.579 4.833 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)[nH]n1 257285239 PGFVSAGROORBLX-INIZCTEOSA-N 426.948 4.959 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1NC(=O)c1ccc(Cl)cc1 408554557 BZFHTFUEUNODPL-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@H]21 408673755 UWIXASORJUQGCA-WTANOLMUSA-N 428.410 4.659 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4c(CC)cccc34)C2=O)cc1 409176794 XYPCJLLMOOCANF-NDENLUEZSA-N 433.533 4.968 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409204849 KISJYRRYIAFFHV-DEDYPNTBSA-N 449.409 4.927 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1 409213933 VUPHQDOIKDXMSN-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB COC(=O)c1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 644069 QMPFYNNZXIWQPP-OAHLLOKOSA-N 428.554 4.896 0 40 IJAB COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)C[C@@H](C)CC4)cc1 664007 MMYLHZWHWHVHII-NSHDSACASA-N 449.498 4.961 0 40 IJAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n21 882905 YLZLCCRABULZCP-UHFFFAOYSA-N 432.471 4.986 0 40 IJAB Cc1cccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)c1 1370845 GKZGGHCAEBXAHK-UHFFFAOYSA-N 449.967 4.678 0 40 IJAB CCN1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1 1371362 IWBIXQCAOYHKNO-QFIPXVFZSA-N 432.568 4.663 0 40 IJAB NC(=O)c1c(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)sc2c1CCCC2 2413512 UHWQJMYJLBCNLD-UHFFFAOYSA-N 444.512 4.752 0 40 IJAB O=C1c2cccc(OCC(=O)N3CCc4ccccc43)c2CCN1Cc1ccc(Cl)cc1 2716454 WLYKYRCCFUUXCU-UHFFFAOYSA-N 446.934 4.507 0 40 IJAB CCN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 3226463 SPJCGJIZSCFCDF-UHFFFAOYSA-N 435.907 4.777 0 40 IJAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1 3253938 IZCAOWADYYIXRZ-UHFFFAOYSA-N 437.834 4.909 0 40 IJAB CCCC1=C(C(=O)OC)[C@H](c2ccc(C(=O)OC)cc2)NC(=O)N1c1ccc(Cl)cc1 3348836 WTESNXZQYGYOQB-FQEVSTJZSA-N 442.899 4.625 0 40 IJAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 4087959 ICPSZOLVDDXMTH-UHFFFAOYSA-N 437.908 4.910 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147014 DSEHWKYRWRRZJQ-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cc2cccc(OC)c2oc1=N 6298258 WUGXDYPNUSLDAW-UHFFFAOYSA-N 448.500 4.612 0 40 IJAB COc1cc(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc(OC)c1OC 9127404 ICYHHESGXROLFZ-UHFFFAOYSA-N 448.235 4.675 0 40 IJAB O=C(Nc1ccccc1Cl)[C@H]1Sc2nnc(-c3ccccc3)n2NC12CCCC2 9189640 IQEZOKBLHAWKIA-QGZVFWFLSA-N 425.945 4.568 0 40 IJAB biogenic Cc1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9234489 AEOHGVVOSZRCOZ-QGZVFWFLSA-N 447.922 4.892 0 40 IJAB COc1ccccc1C(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518461 HPBZUSJGMLGERU-UHFFFAOYSA-N 430.416 4.675 0 40 IJAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3nc4ccc(C)cc4s3)cs2)cc1 9628040 XQTCLCLQASQWDB-UHFFFAOYSA-N 438.534 4.503 0 40 IJAB C[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)N[C@@H]1CCCc2ccccc21 9792682 RLWYSEHLGNUKTF-MGPUTAFESA-N 427.591 4.904 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC(C(=O)c2ccccc2)CC1 9986823 NYJTZKDQUMKHPC-XMMPIXPASA-N 448.607 4.860 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3cccs3)=NN12 10214609 MCRZNPNEUNLAFM-GOSISDBHSA-N 441.553 4.639 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc(C)c(C)c3)=NN12 10214624 NSPKXGRKKPYFID-JOCHJYFZSA-N 449.551 4.804 0 40 IJAB CC(C)(C)c1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 10337804 NQZBRWJCGMAQAW-UHFFFAOYSA-N 429.369 4.696 0 40 IJAB COc1cccc(NC(=O)[C@@H](C)Sc2nc3sccc3c(=O)n2-c2ccccc2)c1 10490617 VDBSNKOVJMHYGC-CQSZACIVSA-N 437.546 4.575 0 40 IJAB COc1ccc(C2=Nn3c(nc4scc(-c5ccccc5)c4c3=O)SC2)cc1OC 12537778 FOTXCJRVEBIEJH-UHFFFAOYSA-N 435.530 4.500 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3sc(-c4ccc(Cl)cc4)nc3C)CC2)cc1 12556365 BQIXKQAFZVBGCC-UHFFFAOYSA-N 439.968 4.937 0 40 IJAB O=C([C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1)N1CCCCC1 12595205 WQKUFOHAKRYIIU-XMMPIXPASA-N 429.568 4.837 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@H](C)c3ccc(Cl)cc3)n2)c(OC)c1 12753450 NCPZIKXZKOCIHR-CYBMUJFWSA-N 431.945 4.770 0 40 IJAB Cc1cc(CSc2ncccc2C(=O)Nc2ccnn2Cc2sccc2C)no1 13037783 OMHWKHSGZOIDFI-UHFFFAOYSA-N 425.539 4.537 0 40 IJAB O=C([C@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1)N1CCCC1 14071126 BMBYMRZGUHQQTG-HXUWFJFHSA-N 447.585 4.903 0 40 IJAB COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC 15953655 UWRQLAGOUKFNKV-PMWMKWCKSA-N 425.569 4.889 0 40 IJAB biogenic O=S(=O)(c1ccc(F)cc1)N(CCc1c[nH]c2ccc(F)cc12)Cc1cccs1 16957289 VGDRBTJYTXOCTD-UHFFFAOYSA-N 432.517 4.941 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1 19568805 MRDJVMPVBIMBDZ-MRXNPFEDSA-N 433.430 4.716 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)C(C)C)c(OC)c1 19645647 BCONMLXBRWUUHP-BJMVGYQFSA-N 447.329 4.713 0 40 IJAB CCN(C(=O)c1cccc(N(C)C)c1)[C@H]1CCO[C@@H](c2ccc(-c3cncnc3)cc2)C1 19712007 WSNRBCQHYPGGRF-LOSJGSFVSA-N 430.552 4.592 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 20528664 QPIODQJVMNKXQJ-CXUHLZMHSA-N 425.532 4.609 0 40 IJAB CC(=O)Oc1cc(C)c2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1 22022793 JABYIWCXOJGCIF-UHFFFAOYSA-N 428.366 4.898 0 40 IJAB COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1Cl 22074128 NRJPJDMGWPUPKB-UHFFFAOYSA-N 428.754 4.551 0 40 IJAB c1ccc(-n2cc(CNC[C@H](c3ccco3)N3CCCCC3)c(-c3cccnc3)n2)cc1 22932589 XLVWMSUJDQWBAF-XMMPIXPASA-N 427.552 4.844 0 40 IJAB COc1ccccc1-c1noc(CSc2nnc(COc3ccc(Cl)cc3)o2)n1 23222981 KPBIKXIUNMIVRN-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2ccc(C)s2)nnc1N1CCCCC1 24108469 XRMNVPHDTRVUTL-UHFFFAOYSA-N 428.583 4.611 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)Cc1ccccc1F 24749736 WMKLZORAJOQSGI-UHFFFAOYSA-N 432.904 4.770 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 27663416 PHHVWINOQJNKNU-QGZVFWFLSA-N 442.512 4.695 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1 27976764 FYZMGWFYNGMAAE-UHFFFAOYSA-N 442.471 4.943 0 40 IJAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cccc(Cl)c2C)c1=O 28538103 AGVQELWWFKCUKY-UHFFFAOYSA-N 446.960 4.673 0 40 IJAB O=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccc(Nc2ncccn2)c1 30837464 BEKVOJJZUWMJRA-UHFFFAOYSA-N 441.369 4.646 0 40 IJAB CCc1c(C)sc2nc(SCc3nc4ccccc4o3)n(C[C@@H]3CCCO3)c(=O)c12 32570719 AFDRJIREJLHQAE-AWEZNQCLSA-N 441.578 4.941 0 40 IJAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 35039956 SBJZWRZJBMFUIV-QJISPJEISA-N 446.506 4.699 0 40 IJAB Cc1cc(C(=O)Nc2ccc(Br)cn2)c2c(-c3ccc(F)cc3)noc2n1 36613320 CYRHGCXXFIVWHK-UHFFFAOYSA-N 427.233 4.747 0 40 IJAB O=c1/c(=C/c2ccc(OCc3c(F)cccc3Cl)cc2)sc2nc3ccccc3n12 38203432 KYOOUOQKDDLFSK-MTJSOVHGSA-N 436.895 4.828 0 40 IJAB O=C([C@@H]1CCCN(Cc2ccccc2Cl)C1)N1CCN(c2cccc(Cl)c2)CC1 38857267 VFKSGVWILBPPRT-LJQANCHMSA-N 432.395 4.554 0 40 IJAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)cc2)n1 48253901 QOHYDQHFUXXXFY-UHFFFAOYSA-N 436.562 4.931 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)cc1F 49029050 RWEBGLLFSGMBQV-UHFFFAOYSA-N 428.514 4.643 0 40 IJAB COc1ccc(CN2CCC[C@@](Cc3cc(-c4ccc(C)cc4)no3)(C(=O)N(C)C)C2)cc1 57775174 PSNZRVSVMQZYJE-MHZLTWQESA-N 447.579 4.572 0 40 IJAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 58059108 AJMZKXMUKSKWHS-HNNXBMFYSA-N 430.913 4.547 0 40 IJAB O=C(CCn1ncc2ccccc21)N1CCC(c2ccc(Nc3ccc(F)cn3)cn2)CC1 72374225 LJOLQSSBNOZJDB-UHFFFAOYSA-N 444.514 4.505 0 40 IJAB Cc1cc(C)nc(Nc2cncc([C@H]3CCCN3Cc3ccc4c(c3)CC(C)(C)O4)n2)n1 72376400 RIINSRMGVFJHTP-OAQYLSRUSA-N 430.556 4.678 0 40 IJAB O=C(OC1CN(c2nc3c(F)cc(F)cc3s2)C1)c1csc(-c2ccccc2)n1 77101436 HNSGAUYXBATBGB-UHFFFAOYSA-N 429.473 4.744 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)[C@H](C)Oc1ccc(Br)cc1)CC(C)(C)O2 219689480 PLLSEMYQILCASK-SCLBCKFNSA-N 434.330 4.644 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 220744697 FRIQNPXVOVSTHD-IBGZPJMESA-N 438.977 4.655 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223821877 RXNULXDWUIBHGK-LJQANCHMSA-N 426.988 4.975 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc2ccccc12)[C@@H](C)C(=O)NCC(C)C 224133309 IMKCRRDINTYNAW-NRFANRHFSA-N 432.564 4.717 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(Cl)cc2)c1 225114516 KGXBSXKKKBYGCS-QNGOZBTKSA-N 440.952 4.676 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=S)Nc2ccc(C)cc2)cc1OC 225454924 WTOKQZBNMJVLLZ-UHFFFAOYSA-N 449.576 4.794 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)cc1 225563475 ARQMCPMVIRDEKX-SFTDATJTSA-N 436.606 4.761 0 40 IJAB CN(c1ccc(CC(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)c1ccccc1 225980660 QGVZTMILCNFIRI-UHFFFAOYSA-N 430.529 4.846 0 40 IJAB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C2CCCC2)CC1 257236695 HDGLXPWZNPQTJB-UHFFFAOYSA-N 430.592 4.997 0 40 IJAB COc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1 409027028 RHMJBEXNOFBARK-UNOMPAQXSA-N 433.847 4.912 0 40 IJAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3C)n2CC)c1 409160035 SCMHGTDXUGDQIX-UHFFFAOYSA-N 438.553 4.571 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OC(C)C 409220036 XPOZPGQMUTWAEM-FYJGNVAPSA-N 425.506 4.792 0 40 IJAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(N4C[C@@H](C)O[C@H](C)C4)nc3)cc2)n1 507368077 IAPHLJONKFFXEV-QZTJIDSGSA-N 449.580 4.506 0 40 IJAB O=C(N[C@@H]1CCN(Cc2ccccc2)C[C@H]1CO)c1cc(-c2ccccc2)ccc1Cl 535632154 OIMVWMWLKYTPIZ-WIOPSUGQSA-N 434.967 4.620 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@H]1CCOc1ccc(-c2noc(C(F)(F)F)n2)cc1 585266811 PZVCJVFSKQCSLR-AWEZNQCLSA-N 427.423 4.924 0 40 IJAB Cc1ccc(CN2Cc3ccccc3CC3(CCN(C(=O)CC(F)(F)F)CC3)C2=O)cc1 1565547786 XLLCBQBNJXCOPL-UHFFFAOYSA-N 444.497 4.641 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCO[C@@H](c2cccc(Cc3cccc(Cl)c3)n2)C1 1848355638 ZLQACKYVTIJYKB-RUZDIDTESA-N 445.950 4.950 0 40 IJAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1Cl 933829 QYSOZIYHYNDQCE-UHFFFAOYSA-N 438.940 4.932 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)cc2c1 1224125 KAGHANIWZJUGJI-FQEVSTJZSA-N 441.984 4.868 0 40 IJAB COc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1327346 SBBIGVUYJHVUDC-UHFFFAOYSA-N 449.532 4.841 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Br)c2)sc2c1CCCC2 1783211 DCUXBWPXZFTKPU-LLVKDONJSA-N 438.343 4.582 0 40 IJAB COc1ccc(-c2cc3ccc(OC(=O)c4ccccc4OC)cc3oc2=O)cc1OC 2131374 VXNDHCKFWMVKMR-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic Cc1cc(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c2c(C)c(C)c(=O)oc2c1 2148105 PGNOOHBXSADRRU-QFIPXVFZSA-N 437.492 4.575 0 40 IJAB biogenic O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccn(COc2ccccc2)n1 2728671 CXCPAMTUPMCUBF-UHFFFAOYSA-N 442.447 4.897 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N[C@@H]1CCCc2ccccc21 3341823 QVVDXGLUWIOMDO-JOCHJYFZSA-N 441.560 4.615 0 40 IJAB Cc1cc(Br)c(NC(=O)CN2c3ccccc3C[C@H]2C)c(Br)c1 3385540 KSVPMPWRVQTAMX-GFCCVEGCSA-N 438.163 4.910 0 40 IJAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)n[nH]c2C)c(C)c1 3386198 RKATUENZCUSTOP-UHFFFAOYSA-N 446.580 4.546 0 40 IJAB COc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)ccc1OCc1c(C)noc1C 3520549 MUPFXBJGMQPJTD-UHFFFAOYSA-N 429.856 4.572 0 40 IJAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 3586191 QYZPEYQHUDQORL-UHFFFAOYSA-N 432.145 4.835 0 40 IJAB CCN(CC)c1ccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)cc1 5177021 HJSUXHFYTBSYMD-UHFFFAOYSA-N 429.590 4.789 0 40 IJAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2 8300243 PVBRVXUZOBOPEQ-QFBILLFUSA-N 438.449 4.794 0 40 IJAB biogenic,in-vitro O=c1/c(=C\c2cccs2)sc2n1[C@@H](c1cccc(F)c1)C1=C(N=2)c2ccccc2CC1 8441936 GLAIUMPUYUSBGA-YJADQXIJSA-N 444.556 4.519 0 40 IJAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCC2)cc1 8599535 OWOYMUIZUPVFDZ-QHCPKHFHSA-N 449.551 4.892 0 40 IJAB C[C@@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)N1CC(=O)Nc2ccccc21 9252695 GLMPJQORNVVSML-CQSZACIVSA-N 446.557 4.824 0 40 IJAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N(CC)CC)cc21 9435593 HDLKTDHTRHAHBV-UHFFFAOYSA-N 444.572 4.928 0 40 IJAB O=C([C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)c1ccccc1)N1CCOCC1 9514441 GBGAXFYJRNBHPN-DEOSSOPVSA-N 441.556 4.989 0 40 IJAB CN(C)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(Cl)cccc2s1 9604009 LVDKNRADLZJXAL-UHFFFAOYSA-N 438.778 4.921 0 40 IJAB Fc1ccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1 9762066 PBTAUYFYAPPETO-UHFFFAOYSA-N 435.290 4.641 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c12 9792579 NIPZSBHFSAXWFA-HXUWFJFHSA-N 429.545 4.627 0 40 IJAB O=C(COc1ccc(Cl)c2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1 9864627 SULOJHQXJSSOPR-UHFFFAOYSA-N 428.960 4.513 0 40 IJAB CCOc1ccccc1-c1noc(Cn2cnc3scc(-c4ccccc4)c3c2=O)n1 10095646 GTXVVNFLZVPABX-UHFFFAOYSA-N 430.489 4.622 0 40 IJAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1 10220621 SRWPEHOKALDVFF-UHFFFAOYSA-N 447.607 4.687 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1NS(C)(=O)=O 10329035 OYMMPRJZTBMOGG-UHFFFAOYSA-N 442.924 4.503 0 40 IJAB COc1cc(NC(=O)CSCc2ccccc2Br)c(OC)cc1Cl 11037621 GMFZVNUZTGVEDO-UHFFFAOYSA-N 430.751 4.992 0 40 IJAB Cc1ccnn1-c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 12589131 VZTBSIRTPIBVRW-UHFFFAOYSA-N 436.559 4.728 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(C)cc1C)CC2 12911954 OJFOGZPGVWACQA-HHHXNRCGSA-N 430.548 4.907 0 40 IJAB Cc1ccc([C@H](OC(=O)c2cc3sccc3n2C)C(=O)NCCc2ccccc2)cc1 13561524 WBBPRRHYOIZBTI-QHCPKHFHSA-N 432.545 4.805 0 40 IJAB COc1cccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1OC 13995372 VYIHTMPRRUSOMW-ZUOKHONESA-N 427.501 4.500 0 40 IJAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 14018518 QFJHZRBOYTZNSI-UHFFFAOYSA-N 438.430 4.816 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019378 WEMUVMWYZGCWLP-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cnn(-c3ccccc3)c2)c(OC)c1 14094379 IQAXXPNCYRDREZ-DEOSSOPVSA-N 426.476 4.661 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)cc1OC 15514941 NFDLJPPYZOUDGB-UHFFFAOYSA-N 428.488 4.998 0 40 IJAB CCOc1ccc(-n2c(CN[C@@H]3CCCc4ccccc43)nc3ccccc3c2=O)cc1 16047202 SMKOYBMBPBQLKV-XMMPIXPASA-N 425.532 4.952 0 40 IJAB CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3C)s2)CC1 17113237 HBTOUJJPBFABBV-UHFFFAOYSA-N 435.615 4.756 0 40 IJAB O=C(CSc1ccc(F)cc1F)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 17290519 PIPBSUXYVPHAFJ-UHFFFAOYSA-N 432.414 4.551 0 40 IJAB CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(NCc3ccco3)s2)cc1 17983657 VATQCKGPDPOTRD-UHFFFAOYSA-N 430.555 4.703 0 40 IJAB CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 18082154 XRXFZVPXHUNOMV-UHFFFAOYSA-N 431.920 4.776 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(F)c2)nc(C2CC2)n1 19592118 LKLBCQNVOGWEBG-NRFANRHFSA-N 429.499 4.730 0 40 IJAB CCc1c(-c2nn3c(-c4cccc(C(F)(F)F)c4)nnc3s2)cnn1-c1ccccn1 19910352 XAYBYSCDBCQEFU-UHFFFAOYSA-N 441.442 4.682 0 40 IJAB O=C(Nc1cccc(Br)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 20571195 MGAAUPNSUCUBRC-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB COc1ccc(C[C@@H](NCc2cc(=O)oc3cc(OC)ccc23)c2ccc(OC)cc2)cc1 23935637 ZYIHGLZFWPRXKQ-RUZDIDTESA-N 445.515 4.892 0 40 IJAB CCCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(Cl)cc3)nn2c1=O 26531737 HOZRFHPUHNUQTQ-RGEXLXHISA-N 425.941 4.588 0 40 IJAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OC)c2)cc1 33397166 QSIOVDUWSZWIKP-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)Nc3nc(-c4cnn(C)c4C)cs3)c12 36612499 ZTXKZWURPAILKM-UHFFFAOYSA-N 435.557 4.616 0 40 IJAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 38755089 UMOOVUBWKFCUPY-MRXNPFEDSA-N 446.931 4.552 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)sc2c1CCCC2 38857900 ZHHZBSARJPISAO-MRXNPFEDSA-N 447.000 4.918 0 40 IJAB Cc1ccc(OCc2nc(CC(=O)NCc3ccccc3OC(F)(F)F)cs2)cc1 40017389 LIEKVQXZALEEAS-UHFFFAOYSA-N 436.455 4.788 0 40 IJAB COc1ccc(NC(=O)CCc2ccc(F)c(F)c2)cc1OCc1cn2ccccc2n1 40152479 BOROYVUOLJXLSX-UHFFFAOYSA-N 437.446 4.771 0 40 IJAB O=C(NC(=S)Nc1cccnc1Cl)c1ccc(-c2ccc(Br)cc2)o1 57315687 JTOUDRNCLBJUIS-UHFFFAOYSA-N 436.718 4.884 0 40 IJAB COc1cc(CNc2ncc(-c3ccc(Cl)cc3)c(-c3nccn3C)n2)cc(OC)c1 57775081 HWRFHXBRIUEQNC-UHFFFAOYSA-N 435.915 4.827 0 40 IJAB CCN(C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CCC(C)C)c1cccc(C)c1 67237966 PWMAGNGQEDAGMM-UHFFFAOYSA-N 426.586 4.533 0 40 IJAB COc1cccc(CN2CCC([C@@H]3CC=CCN(Cc4ccccc4)C3=O)CC2)c1OC 72371057 VYBGQUMDQCKAGL-DEOSSOPVSA-N 434.580 4.521 0 40 IJAB O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)CC1 84501932 MXHACFRSNRFZPG-SJORKVTESA-N 433.335 4.680 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cc(Cl)c3c(c2)OCO3)S1 96117988 DOXTWLHZNJHHNC-PXAZEXFGSA-N 435.933 4.575 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)[C@H]2CC=CCC2)CC1 100205703 HJLNTJCRAXOMBQ-HBMCJLEFSA-N 440.632 4.828 0 40 IJAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101195247 JDGAMABBGGXDNF-FSSWDIPSSA-N 434.492 4.599 0 40 IJAB CN(c1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1)S(=O)(=O)c1ccccc1 222531011 GEOTXYNTNXVEGD-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 222732136 FNNNTHVXGTWKLH-LBPRGKRZSA-N 445.799 4.902 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 223028842 XEUPFWVCCCLEHM-ROUUACIJSA-N 433.017 4.905 0 40 IJAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(Cc4ccccc4Cl)C3)s2)cc1 223105846 MAGDOVAFQHGYLQ-QGZVFWFLSA-N 442.972 4.718 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223819668 ACTSPDPXVOAQPH-IBGZPJMESA-N 442.987 4.812 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1 223830792 IGGLXFJJKDTBRV-KRWDZBQOSA-N 431.001 4.908 0 40 IJAB CC[C@H](NC(=O)c1ccc(CN(CC)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 224450638 HQWOONSJHDLOOA-DEOSSOPVSA-N 436.577 4.779 0 40 IJAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224846186 BEZMWTXUEAPOPS-UHFFFAOYSA-N 442.625 4.834 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 225089181 YEJZVSSGOGKMEO-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1OC 225176205 KEDKBGLMOLUGFD-SFTDATJTSA-N 438.578 4.677 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225611820 GFYQRYZPLYQANJ-IIBYNOLFSA-N 434.939 4.580 0 40 IJAB CC[C@H](NC(=S)Nc1ccc(Br)c(C)c1)c1ccc(S(C)(=O)=O)cc1 225723619 YDOBWWWWFFLYCB-KRWDZBQOSA-N 441.416 4.599 0 40 IJAB Cn1cncc1-c1cccc([C@@H]2CCCN2C(=O)c2ccnc(Cc3cccc(F)c3)c2)n1 257313282 URQVQPBQAOGKFD-DEOSSOPVSA-N 441.510 4.584 0 40 IJAB CC(C)CC(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257322945 WIEAXAVZTFTTRG-HHHXNRCGSA-N 436.596 4.769 0 40 IJAB Cc1cccc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccccc2)c1 408626945 YMAQBTLDCCXJOQ-UHFFFAOYSA-N 438.549 4.616 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]2C1 408689058 XYHDOQMEOKJACP-MOPGFXCFSA-N 439.309 4.547 0 40 IJAB Cc1ccc(Cl)cc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1ccccc1 408698136 OATYZNNNSWINJK-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB O=C(COC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(F)cc2)n1)c1ccccc1 408699518 XLQJYDXZEDTQMQ-UHFFFAOYSA-N 435.842 4.767 0 40 IJAB CCCc1sc2nc(SCC(=O)N3CCCC3)n(-c3ccc(F)cc3)c(=O)c2c1C 409109930 OBTVZPHDCNNFHP-UHFFFAOYSA-N 445.585 4.562 0 40 IJAB CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(I)c1OC 409119026 PGSBFCNSGOCXNN-GDNBJRDFSA-N 449.288 4.606 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 409214378 XDXROACBJKEKDP-DEDYPNTBSA-N 443.496 4.784 0 40 IJAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCn1c2ccccc2c2ccccc21 524732216 NINQUBYGEFGMOP-WIOPSUGQSA-N 447.623 4.924 0 40 IJAB biogenic Cc1ccccc1CN1CCOCCOc2ccc(C(=O)O)cc2Cc2cccc(c2)C1 643583186 WCUMAKFKRLSFES-UHFFFAOYSA-N 431.532 4.695 0 40 IJAB O=C(NCCOc1ccccc1)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643583659 GYEFROKJPODFCL-UHFFFAOYSA-N 444.575 4.739 0 40 IJAB C[C@H]1CN(C(=O)Cc2ccc3c(c2)OC(F)(F)O3)C[C@H](c2cccc(C(F)(F)F)c2)O1 1628327047 RVXYYNBEQKGFPD-KPZWWZAWSA-N 443.368 4.558 0 40 IJAB O=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 844920 FMIUINNHDZQQJE-UHFFFAOYSA-N 430.817 4.999 0 40 IJAB COc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc(Br)cc1 866286 GZOSEWSRYVKEAE-UHFFFAOYSA-N 434.355 4.838 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1 904278 IIXRYBHUFLYXSA-UHFFFAOYSA-N 433.512 4.762 0 40 IJAB CCc1ccc2[nH]c3nc(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3c2c1 924306 ZQCIRLNZPPZIJM-UHFFFAOYSA-N 431.443 4.818 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 925205 JDPGXFKGINLPCM-UHFFFAOYSA-N 444.560 4.657 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OC)c2)cc1 2155319 GUBSCACWBQZAEU-XMMPIXPASA-N 441.483 4.598 0 40 IJAB biogenic O=C(NCCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 2651084 LFPMQUDQJFTDON-UHFFFAOYSA-N 449.359 4.767 0 40 IJAB COc1cccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1 3244102 SAPZXUUZYFKHGG-UHFFFAOYSA-N 445.397 4.648 0 40 IJAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NCc1ccco1 3449828 BXNBSEVTFJGFHO-UHFFFAOYSA-N 426.881 4.683 0 40 IJAB aggregator Cc1ccccc1-c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1N 3449976 NDPCVQTXCMESGY-UHFFFAOYSA-N 427.618 4.553 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Br)cc2Br)c1C 3515555 DZUSLHMGRLRALV-UHFFFAOYSA-N 429.108 4.621 0 40 IJAB COc1ccc2ccccc2c1/C=C1/NC(=O)N(Cc2ccc(Br)cc2)C1=O 8722454 ZBKQWFGIDSOCMW-XDHOZWIPSA-N 437.293 4.704 0 40 IJAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccccc1C(F)(F)F 8726231 RFJMBMNKQUOWGG-UHFFFAOYSA-N 428.410 4.653 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc3c(C)nn(CC(C)C)c3s2)N2CCCC2)cc1 8745752 UMLNSEPBGBOSMB-NRFANRHFSA-N 440.613 4.638 0 40 IJAB COc1ccc(OC)c(-c2cc3ccc(OC(=O)c4ccccc4OC)cc3oc2=O)c1 8790014 MUXPQDNBIRLOSE-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic CCc1oc2ccccc2c1CN(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 8862060 OVEWTIKGAQDVPT-BUHFOSPRSA-N 430.548 4.906 0 40 IJAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCc1cccc(Cl)c1 9704105 BGPHJQDEEWXXNY-UHFFFAOYSA-N 442.298 4.698 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)Oc1coc(CSc2ncccn2)cc1=O 9829297 LUXYUJDKPYHNFD-UHFFFAOYSA-N 444.512 4.850 0 40 IJAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1 9859047 VWUUMRSSISKAPQ-UHFFFAOYSA-N 447.556 4.762 0 40 IJAB C[C@@H]1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c2ccccc2S1 9951590 MBBFLENGBVOOAN-MRXNPFEDSA-N 447.589 4.825 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCC[C@H]2CCCC[C@@H]21 10109588 SFZMVWHONSOLBC-IRLDBZIGSA-N 447.608 4.662 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(CCN(C)C)C3=O 10233102 AXQHNLNSGNQYAM-HXUWFJFHSA-N 445.346 4.823 0 40 IJAB Cc1cc(C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c(C)n1CC(F)(F)F 11371923 QGSQZPIAIXEUTO-UHFFFAOYSA-N 441.523 4.559 0 40 IJAB Cc1nc2scc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)n2c(=O)c1C 11768327 POASJGSWBBIYTM-UHFFFAOYSA-N 444.310 4.648 0 40 IJAB Cc1cc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2c2c(C)cccc12 11903181 IPZLJPYVNWRPMT-UHFFFAOYSA-N 441.354 4.993 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1C 12488346 DUKQZJAMPRILTE-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB COc1ccc(-c2cc(C(=O)NC3CCN(C(C)C)CC3)c3ccccc3n2)cc1OC 12759799 KOCICZKVRJVPNY-UHFFFAOYSA-N 433.552 4.522 0 40 IJAB CC(C)c1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4ccncc4)CC3)n2)cc1 12823500 TXIMKMOHNFNTRB-UHFFFAOYSA-N 434.565 4.819 0 40 IJAB Cc1cccc(N(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13494326 YEJIEUDYRKWDFS-JOCHJYFZSA-N 434.565 4.684 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16323109 CSEDOCQNDPMCCQ-UHFFFAOYSA-N 435.343 4.572 0 40 IJAB Cc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 16699354 AYPUYJLLINNTOM-UHFFFAOYSA-N 428.897 4.736 0 40 IJAB Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1Cl 16780680 SKEGAHJZOZEPTG-XMMPIXPASA-N 436.983 4.877 0 40 IJAB Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3cccc(OCc4ccc(F)cc4)c3)C[C@H]21 19237856 XAHAJWRHORGWIK-RWUBSVTLSA-N 432.539 4.838 0 40 IJAB CCOc1ccc(CN2CC[C@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)cc1OC 19522416 AGYZDDYNCANSOZ-INIZCTEOSA-N 448.489 4.707 0 40 IJAB CCc1cc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)on1 19522732 NBSZKWQDENFOLJ-GFCCVEGCSA-N 436.459 4.794 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CN(Cc2c[nH]nc2C(C)(C)C)CCO1 19697605 PNNYNRVTUROYIB-GOSISDBHSA-N 440.613 4.634 0 40 IJAB COc1cccc(C(=O)N2CCC(Cc3ccc(-c4cccc(C)c4)cc3)(C(N)=O)CC2)c1 19700523 CLNNYVGESMFTOY-UHFFFAOYSA-N 442.559 4.621 0 40 IJAB C[C@H]1Cc2cc(C(=O)NC3CCCCCCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449761 WAZLBTQAMUSHJQ-KRWDZBQOSA-N 444.572 4.808 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 20458233 HIWWVJPTHVEFHX-QFIPXVFZSA-N 442.968 4.803 0 40 IJAB CCSC1=NC2(CCN(C(=O)Nc3cccc(C)c3)CC2)N=C1c1ccc(OC)cc1 20578371 ZMSXLJRFAPFSQL-UHFFFAOYSA-N 436.581 4.982 0 40 IJAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc21 20766793 DDKBMEMEAVMUDZ-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CCOc1cccc(CNn2c(-c3ccncc3)n[nH]c2=S)c1OCc1ccccc1 22111463 YBDDOIZWHYGRMR-UHFFFAOYSA-N 433.537 4.724 0 40 IJAB COC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)c(F)cc1F 23074891 AFCZMHCIGJTZSA-MRVPVSSYSA-N 448.647 4.573 0 40 IJAB COc1ccc(-c2noc(CSc3nnc([C@@H](C)Oc4ccccc4F)o3)n2)cc1 23263942 VHQWKFKMSJJCHX-GFCCVEGCSA-N 428.445 4.700 0 40 IJAB CCCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1 27023173 CYMYONSKQMZCJR-PXSLEKJFSA-N 435.524 4.577 0 40 IJAB Cc1sc2[nH]c(CS[C@H](C)C(=O)N(C)Cc3ccc([C@H]4C[C@H]4C)o3)nc(=O)c2c1C 29884904 NWXZEAOFKIRIOY-XFJVYGCCSA-N 445.610 4.598 0 40 IJAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccnn1Cc1cccc(Cl)c1Cl 32810830 LQMGAINAVAFLGI-UHFFFAOYSA-N 448.335 4.921 0 40 IJAB O=C(Nc1ccc(C(=O)O[C@@H](C(=O)N2CCCCC2)c2ccccc2)s1)c1ccco1 32899361 LHOZZUYFGAJCIJ-HXUWFJFHSA-N 438.505 4.504 0 40 IJAB CC(C)Cn1c(SCc2cccc(F)c2)nc2cc(C(=O)NC(C)C)ccc2c1=O 33076967 BLIDRDNUVYGPRX-UHFFFAOYSA-N 427.545 4.622 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NCCC(C)C)[C@@H]2c2cccnc2)cc1 35225359 JQCWYXMBRPSKDQ-DQEYMECFSA-N 443.547 4.738 0 40 IJAB Cc1ccc(-c2cc(C(=O)NCc3ccccc3Cn3ccnc3)c3c(C)noc3n2)s1 36392526 BIXNHCFDSMQDAJ-UHFFFAOYSA-N 443.532 4.743 0 40 IJAB CCOC(=O)c1ccc(Nc2c(C(=O)N3CCCC[C@H]3C)cnc3nc(C)ccc23)cc1 49005195 JOFCZDSJMWUHQZ-QGZVFWFLSA-N 432.524 4.873 0 40 IJAB O=C(CN1CCC(c2nc(-c3ccc(F)cc3)no2)CC1)Nc1ccccc1C(F)(F)F 49403419 PRDGYRAIRZSOSW-UHFFFAOYSA-N 448.420 4.713 0 40 IJAB CN(Cc1cccc(OC[C@@H](O)CN(C)C2CCCCC2)c1)Cc1ccnc2ccccc12 55153667 LCVAOUWFCHMFHF-VWLOTQADSA-N 447.623 4.871 0 40 IJAB O=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)Cc1csc(C2CCCC2)n1 58214875 ZKJACJWDDGDNOV-UHFFFAOYSA-N 427.975 4.730 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCC1(c2ccc(F)cc2)CCOCC1 60017788 JPLZRMMYURJCFZ-UHFFFAOYSA-N 441.934 4.511 0 40 IJAB Cc1c(C(=O)Nc2ccc(CN3CCSCC3)cc2)cnn1-c1cccc(Cl)c1 65565292 DXBWMXGWRSQLPB-UHFFFAOYSA-N 426.973 4.635 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccccc3C(C)C)n(Cc3ccco3)c(=O)c2[nH]1 67236569 WRJOCYXEHBQETA-UHFFFAOYSA-N 436.537 4.529 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3cc(C)[nH]c3c2=O)cc1 67237070 KMBIHTJVTRXETQ-UHFFFAOYSA-N 432.549 4.678 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)CCc2c(C)noc2C)n1 72390682 FNPANUNIXZBKPX-JOCHJYFZSA-N 433.556 4.782 0 40 IJAB Cc1cc(C)nc(N2CCC(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)n1 79480651 HXOABUKCBJDSES-UHFFFAOYSA-N 428.580 4.648 0 40 IJAB N#Cc1ccc(OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)cc1 95946756 QLFZWAUCSFNVLC-NFPHFAEXSA-N 427.460 4.946 0 40 IJAB O=C(O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 98044061 XGFMHBUVVWZBFT-DFBJGRDBSA-N 443.499 4.680 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222934808 RVFQKTGYEGGVMR-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB COC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)c1 223794816 XGFXXJZWKBFLDJ-UHFFFAOYSA-N 447.896 4.728 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)cc1Cl 223876525 YKBNXBKLDKAACG-UHFFFAOYSA-N 449.359 4.650 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CC1 224005290 JFEYOPFAUSBICB-DHIUTWEWSA-N 432.549 4.741 0 40 IJAB Cc1ccc(C(=O)NCCCc2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224053877 SSYVIUAPXZNXOD-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N[C@@H](C)c3ccccc3C)cc2)cc1 224428622 RXENLIUYTWKHTQ-FQEVSTJZSA-N 436.577 4.615 0 40 IJAB COc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NCC(C)C)c1 224450490 RFFBSFDAXDPYSC-NRFANRHFSA-N 446.591 4.971 0 40 IJAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224595666 DXQSYSXSYINPML-NRFANRHFSA-N 433.017 4.559 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 225639389 FOGIPDLXKYQLRH-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225700093 DDUKNXRGEQMTEP-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)[C@H](c2cccc(F)c2)CN1 257238862 HMVVRFUUSRBANW-DEOSSOPVSA-N 448.582 4.940 0 40 IJAB Cc1cccc(CN2CCC(Cc3cccc(-c4ccncc4)c3)(C(=O)NC(C)C)CC2)n1 257288569 PUSMSTJVSWCSLI-UHFFFAOYSA-N 442.607 4.802 0 40 IJAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2CCCCC2)c1 408556682 JBLIEBJZEWBAHT-UHFFFAOYSA-N 436.961 4.520 0 40 IJAB CCCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1C 408601058 DXEASNNVDPYLLH-UHFFFAOYSA-N 435.760 4.896 0 40 IJAB O=C(c1ccccc1Br)N1CCC2(CCN(Cc3ccccc3)CC2)CC1 408611528 SWFQIRJDMXHWMP-UHFFFAOYSA-N 427.386 4.968 0 40 IJAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(Br)c(C)c2)CC1=O 408646118 VOIMGSHEKSIQPG-KRWDZBQOSA-N 429.358 4.874 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1OC 408973867 WCAHIPJRVYUYEH-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 409090732 OBXBDRIXEYGPFJ-UHFFFAOYSA-N 432.561 4.659 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 409262547 HUZXVPMQIYOGFE-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccccc3Cl)cc2)cc1 409350961 WPOHOBXYOKOHHQ-UHFFFAOYSA-N 442.968 4.698 0 40 IJAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NCCc1c[nH]c2ccc(F)cc12 1548348856 UBEBFARLHFOJDI-UHFFFAOYSA-N 433.527 4.715 0 40 IJAB CN(Cc1ccccc1)C(=O)C[C@@H]1OC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)CC[C@@H]12 1565552197 WHLKWXZKASGMEZ-MZYLBHOOSA-N 446.513 4.591 0 40 IJAB Cc1nc(CN2CCC(N3C(=O)NCCc4ccccc4[C@H]3c3ccccc3)CC2)cs1 2037978221 JCNUKKLNOFOGBL-RUZDIDTESA-N 446.620 4.773 0 40 IJAB CCOc1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc(OCC)c1OCC 795406 PKRBBUHTYYJVBB-UHFFFAOYSA-N 432.542 4.747 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)OC(C)C)n2Cc2ccccc2)cc1Cl 900401 LQCNILWKIRWEDS-UHFFFAOYSA-N 444.988 4.944 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)cc1 1223739 GILAOBNQZKPFSL-UHFFFAOYSA-N 431.517 4.683 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 1400883 FNQANIHASIKKKC-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB COc1ccc(C(=O)[C@@H]2O[C@H]2c2ccc3c(c2)OCCCO3)c(OCc2ccccc2)c1 2436922 LCZGXRQMRWGKLA-UIOOFZCWSA-N 432.472 4.758 0 40 IJAB CCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(C(C)(C)C)cc3)nn2c1=O 2443351 HJARQHIPHZTQBJ-PGMHBOJBSA-N 433.577 4.842 0 40 IJAB COc1cc(-c2nnc(SCC(=O)c3c(C)cc(C)cc3C)o2)cc(OC)c1OC 3328633 ULPMNGLMZZHGPY-UHFFFAOYSA-N 428.510 4.663 0 40 IJAB CCOC(=O)Cc1csc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1 3366593 FVTACPMNZNBCJB-UHFFFAOYSA-N 443.575 4.506 0 40 IJAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1cccnc1 3495832 UJTOTJXUJFUXHR-CRAIPNDOSA-N 436.537 4.795 0 40 IJAB c1ccc([C@H]2OC[C@H]3O[C@H](c4ccccc4)O[C@H]([C@@H]4CO[C@@H](c5ccccc5)O4)[C@H]3O2)cc1 4403247 YZYKMYZMAYASBX-URMRYWJGSA-N 446.499 4.698 0 40 IJAB O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCC[C@H]32)C(=O)N1c1cc(Cl)ccc1Cl 8695485 IRCOXFXHTKIHEQ-UWJYYQICSA-N 430.291 4.628 0 40 IJAB O=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21 8961396 ZXQDZASPZUJDNX-UHFFFAOYSA-N 436.823 4.777 0 40 IJAB COc1ccc(C(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2OC)cc1 9250157 DWYYHUJSWLRKFK-UHFFFAOYSA-N 436.533 4.943 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2)N1C[C@H](O)c1ccccc1 9292234 DZBDHUSWYFYFIV-SIKLNZKXSA-N 431.875 4.725 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(-c3ccc(Br)cc3)c[nH]2)c1C 9366969 MHONPKLCFJYUQS-UHFFFAOYSA-N 432.343 4.962 0 40 IJAB Cc1ccc(Nc2ncccc2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C)c1 9378757 BQRJXSJFSIXWBG-UHFFFAOYSA-N 441.535 4.562 0 40 IJAB CN(C(=O)c1ccccc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 9634645 HKOMVUFEUIDKOX-UHFFFAOYSA-N 431.532 4.906 0 40 IJAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N3CCC(C(N)=O)CC3)c2c1C 9666614 BMRZGHUVQRGYKU-UHFFFAOYSA-N 447.029 4.956 0 40 IJAB Cc1ccc(C)c(OC[C@@H](O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C 9746985 XDHRDUWBFVJGGT-GOSISDBHSA-N 427.545 4.876 0 40 IJAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCC[C@@H]12 12550945 GIDBLFMYQGUNMN-RDGATRHJSA-N 445.954 4.768 0 40 IJAB Cc1c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)cnn1-c1ccc(Cl)cc1 12607885 HNGIOQCHYSPFNY-UHFFFAOYSA-N 431.323 4.576 0 40 IJAB CCN(CC)c1nc2ccccc2n(CC(=O)Nc2ccccc2-c2ccccc2)c1=O 12898599 GHXKCYYUIKFNME-UHFFFAOYSA-N 426.520 4.548 0 40 IJAB CCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccccc1Cl 16688652 SQBYLGASSRVYFE-CYBMUJFWSA-N 428.754 4.551 0 40 IJAB CCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 16700039 PGICWMAQYOLGFS-DEDYPNTBSA-N 449.919 4.678 0 40 IJAB O=C(Nc1c(F)c(F)c(F)c(F)c1F)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 17921084 WERLURZLUWJOSE-POXSJBSRSA-N 446.807 4.561 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](c3nc(Nc4ccccc4)n4ccsc34)C2)cn1 19561849 XPJMILQWWULUQR-KRWDZBQOSA-N 433.537 4.563 0 40 IJAB COc1ccc2c(c1)OC1(CCN(C(=O)Cc3coc4cc(C)cc(C)c34)CC1)CC2=O 19568417 ALHWFQIBIAEGIY-UHFFFAOYSA-N 433.504 4.627 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)n1 19691933 KPEOJWYUDPKLNT-NRFANRHFSA-N 445.972 4.765 0 40 IJAB COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2Cc2cc3cccc(OC)c3o2)cc1 19713906 ZMRTXZCNHXWTTC-FGCOXFRFSA-N 448.563 4.694 0 40 IJAB Cc1cc(NC(=O)c2ccc(I)cc2)ccc1-c1ccc(CO)o1 20138375 NQHVDJGVWLRBOV-UHFFFAOYSA-N 433.245 4.604 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccccc2Cl)C12CCCCC2 20723683 GRDJBMBFCDMAFG-NRFANRHFSA-N 426.944 4.867 0 40 IJAB CCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3ccc(C)cc3)cc(=O)n21 21800932 VBXFQFPSJFIAAP-UHFFFAOYSA-N 448.552 4.546 0 40 IJAB O=C(c1ccccc1Br)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605073 AJOMOHMTMYSJQA-UHFFFAOYSA-N 442.382 4.531 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2cccc(OC[C@H]3CCCO3)c2)cc1 23073753 KYYQKKVNUZSWPP-HSZRJFAPSA-N 436.508 4.609 0 40 IJAB O=C(Nc1ccc(-n2ccnc2)nc1)c1ccccc1-c1ncc(-c2ccccc2F)o1 25012075 IXWWKUKMNPQEGI-UHFFFAOYSA-N 425.423 4.981 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1F 26090623 VELFVWMHLGMOAX-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB CC(C)[C@H](NC(=O)CSc1nc(COc2ccc(Cl)cc2)n[nH]1)c1ccccc1 29404398 KUAYHVPQNOUPIY-FQEVSTJZSA-N 430.961 4.643 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C(F)(F)F)C[C@@]1(O)C(C)(C)C 32100861 XUXCDUCIKZGZJQ-XXFAHNHDSA-N 427.250 4.646 0 40 IJAB C[C@@H](NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)c1ccc(F)cc1F 32847871 UYWWQOMOWAASOL-CYBMUJFWSA-N 427.900 4.582 0 40 IJAB Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 32925827 XUGGTIUCBKNNSX-UHFFFAOYSA-N 444.470 4.920 0 40 IJAB Cc1cccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)c1C 33067876 DFGBKPZQFRVVPV-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB COc1ccccc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3cccc(C)c3n2)c1 33067940 DEMYLFPESCXXPM-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc1 40040615 OTECYKWYXGRKAU-UHFFFAOYSA-N 445.523 4.791 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccncc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49611687 OZNQCXIUBUATLY-SQHAQQRYSA-N 449.554 4.993 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 57416960 MFCBWDHQJLTSTA-UHFFFAOYSA-N 439.537 4.685 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@]12CC[C@@H](C)CO2 70691736 XWCNCRAHMRTGCU-LQQFAKRYSA-N 430.629 4.685 0 40 IJAB biogenic CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)[nH]n2)cc1 72331250 LHDQCOXONWLMBL-UHFFFAOYSA-N 438.959 4.871 0 40 IJAB O=C(N[C@H](c1nccs1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)c1ccccc1 72341451 KRQQDLYWYYICOX-RXVVDRJESA-N 427.520 4.805 0 40 IJAB Cc1cccnc1Nc1ccc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)nc1 72353324 VBDPPJPDLUBNDK-LJQANCHMSA-N 425.536 4.959 0 40 IJAB Cc1ccc(CS(=O)(=O)N2CCC[C@H]2c2cccc(Nc3nc(C)cs3)n2)cc1 72375676 LPAZTTXMPZVNNS-IBGZPJMESA-N 428.583 4.565 0 40 IJAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Nc2ccccc2C(C)C)CC1 95442248 LEMADNIMVZBMMU-NRFANRHFSA-N 429.948 4.527 0 40 IJAB COc1ccc(CCC(=O)NCc2cccc(Oc3ccccn3)c2)cc1Br 96122530 UOVGGGNAJDSMFV-UHFFFAOYSA-N 441.325 4.894 0 40 IJAB C[C@@H](Sc1ccc(Br)cc1)c1nc(CCn2nnc3ccccc32)no1 97377784 VAEXPQKEXDZOMA-GFCCVEGCSA-N 430.331 4.673 0 40 IJAB Cc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 100638747 SPFVZACNGAUKRH-MEWSVHOLSA-N 426.512 4.801 0 40 IJAB CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102345426 SYCWZYNGUUMWOW-ZZCKCESHSA-N 443.496 4.582 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1SC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220704365 JLIPVQMMUGQGIB-MRXNPFEDSA-N 447.409 4.899 0 40 IJAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@H]1CCCN(Cc2ccccc2Cl)C1 222596321 DUYUUWXIRXOCIH-KRWDZBQOSA-N 445.350 4.572 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)cc1 223188304 OIQCJMDKXJQJHY-ZWKOTPCHSA-N 445.401 4.632 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 223440325 NEJGSENTRLBSBC-OAQYLSRUSA-N 448.579 4.920 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223719489 BTPGQQWQWFRXQW-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1 224260462 LKOAINPVWWTTSJ-UHFFFAOYSA-N 436.577 4.851 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1C 224417435 QUHGBRLUCDADFL-XMMPIXPASA-N 436.577 4.697 0 40 IJAB Cc1cccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 224568584 WUXJTEKOFCYABM-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 224848525 GQDXYEWRZOVZDL-LJQANCHMSA-N 430.589 4.619 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224975655 AOOAGABUIUZRBE-SFTDATJTSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(F)cc1 225097342 RVJGSOCCBBMQJD-XMMPIXPASA-N 440.559 4.769 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1NC(C)=O 225324173 HTGSVKHBKIGSBH-DHIUTWEWSA-N 449.580 4.608 0 40 IJAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(N(C)C)ncc3-c3ccncc3)CC2)cc1 257215770 CROMECHKHNNLES-AFARHQOCSA-N 443.595 4.546 0 40 IJAB CN(CC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1)Cc1ccccc1F 257333715 YCTCBZADBLKSKB-QHCPKHFHSA-N 439.506 4.729 0 40 IJAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)CC2=O)c1 408653198 FHUYUIYZPMKYFN-IBGZPJMESA-N 429.516 4.980 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1 408676368 NJBBRZQLWLHCDU-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)cc1 409339602 WVHMAVFDKJUURX-CIAFOILYSA-N 433.533 4.977 0 40 IJAB CN1C(=O)c2cccc3c(S(=O)(=O)N4Cc5ccccc5-c5ccccc5C4)ccc1c23 513181323 PJNGZNFBLVCCSY-UHFFFAOYSA-N 440.524 4.801 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@@H](Cc4ccc5nccn5c4)CC3)CCOCC2)c1 1848352713 VQZQWATWBFEAFJ-HSZRJFAPSA-N 445.607 4.871 0 40 IJAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)cc2c1 644920 NZUZWIIVPRUDEP-NRFANRHFSA-N 443.956 4.706 0 40 IJAB COc1ccc(-n2c(SCCC(C)C)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1 1293974 NWAZBVJRPRNTCW-UHFFFAOYSA-N 439.581 4.779 0 40 IJAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1 1332173 UYFBRWHDEWCAJS-DEOSSOPVSA-N 440.478 4.951 0 40 IJAB CCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1366793 SQKUXFKTQQRSEQ-UHFFFAOYSA-N 442.515 4.778 0 40 IJAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc2c(c1)OCCO2 3379173 QLQLVRSJCZINSZ-UHFFFAOYSA-N 431.469 4.774 0 40 IJAB COc1cccc(C2=NC(=O)[C@@H](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)c1 3431529 AKLGVRJCXKTGQS-OAHLLOKOSA-N 442.846 4.785 0 40 IJAB COc1cccc(NC(=O)[C@H](NC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 5965898 VXFHAQGAKQHIDE-AREMUKBSSA-N 429.564 4.629 0 40 IJAB COc1cccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1 8845050 AWVKSSPBHPEDPD-OAQYLSRUSA-N 441.531 4.640 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccccc3F)sc2c1 8903296 CXJQSORUIGKNKG-UHFFFAOYSA-N 431.514 4.519 0 40 IJAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2ccc3c(c2)OCCO3)N1 9090321 RFJMACSDHXUDGW-HSZRJFAPSA-N 441.512 4.990 0 40 IJAB Cc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238273 FNRGXWFEFJSGLT-RTWAWAEBSA-N 427.533 4.651 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@@H](c2ccccc2F)N(Cc2cccnc2)C3=O)c1 9243325 FQYQNEKUULWCKP-HSZRJFAPSA-N 428.467 4.679 0 40 IJAB CCN(Cc1ccc(Cl)s1)C(=O)COc1ccccc1C(=O)NCc1ccccc1 9256459 PWOAPHRFIOHMSB-UHFFFAOYSA-N 442.968 4.759 0 40 IJAB CCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)c1 9409074 OGAAEQJQYIGJPC-DEOSSOPVSA-N 435.524 4.543 0 40 IJAB CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1 9414876 UIEQIERFVCNCBM-UHFFFAOYSA-N 439.928 4.574 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9743418 YUNMOQVRZUGEHY-KRWDZBQOSA-N 436.518 4.616 0 40 IJAB COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)cc1 9940861 GANCXEYVXKSWBS-UHFFFAOYSA-N 448.552 4.653 0 40 IJAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc2c(c1)OCO2 10003739 GDPQSUYRSCXKQT-UHFFFAOYSA-N 449.513 4.524 0 40 IJAB COc1ccc(SCCC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 10219599 COGHFUIPYHUYBB-UHFFFAOYSA-N 430.551 4.957 0 40 IJAB CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 11914947 SWOJUUNHIUUXAD-VWLOTQADSA-N 440.503 4.630 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1cccc(Br)c1 12342359 HCUQJFFUWOTNOM-FQEVSTJZSA-N 425.326 4.572 0 40 IJAB Cc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 12535940 SCQJKUZYHGPTIK-WBMJQRKESA-N 426.510 4.705 0 40 IJAB O=C1c2ccccc2N[C@H](c2ccc(OC(F)F)cc2OC(F)F)N1C[C@H]1CCCO1 12597044 OGTSDHXAZCRJNE-ACJLOTCBSA-N 440.393 4.635 0 40 IJAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(N3CCOCC3)cc2)c1 12686014 OOAFBZOZOJPSTA-UHFFFAOYSA-N 438.531 4.937 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 12711410 SFPNRUPSIUBARC-UHFFFAOYSA-N 440.975 4.866 0 40 IJAB Cc1ccc([C@@H](NC(=O)CCc2nc(=O)c3c4c(sc3[nH]2)CCC4)c2cccs2)cc1 12740186 VYPPQBNKZNQGNB-JOCHJYFZSA-N 449.601 4.682 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)OCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)c1C 12780666 AOBTXBYDSGYMTL-UHFFFAOYSA-N 445.928 4.986 0 40 IJAB COc1ccccc1NC(=O)CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O 12854054 NFABPLQLUKBFBP-UHFFFAOYSA-N 433.533 4.779 0 40 IJAB Cc1c(Nc2ccc(CNCCCN3CCCC[C@H]3C)cc2)c(=O)n(-c2ccccc2)n1C 13113460 FWQFLYLTQNFMFC-OAQYLSRUSA-N 447.627 4.582 0 40 IJAB COc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C)n23)C[C@H](C)CC5)cc1 13499697 HQYRYOMUNCCRRO-GFCCVEGCSA-N 438.578 4.756 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cs1 16276874 PBPUPUZLBQDSNX-UHFFFAOYSA-N 446.576 4.952 0 40 IJAB CSc1ccccc1NC(=O)CCc1csc(NS(=O)(=O)c2ccc(C)cc2)n1 16848673 BIOBDZVDKCUTBK-UHFFFAOYSA-N 447.607 4.546 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCc2ccccc2)cc1C 17250147 GMILZGHLTDWKGO-UHFFFAOYSA-N 432.549 4.702 0 40 IJAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)cs2)cc1 17940081 RSKFXNHZOGQXEP-UHFFFAOYSA-N 435.505 4.862 0 40 IJAB Cc1noc2nc([C@@H]3CCCN(C(=O)CCCc4ccncc4)C3)cc(C(F)(F)F)c12 19563846 YDDRSTFZAABXJR-MRXNPFEDSA-N 432.446 4.674 0 40 IJAB Cc1noc2nc([C@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)F)c12 19564227 BXYKLJRTBPDVBE-ZDUSSCGKSA-N 429.471 4.576 0 40 IJAB Cc1cccc(Cc2cc(C)nc([C@@H]3CCCN3C(=O)c3cc(C)nc4ccnn34)c2)c1 19691963 LXKDCQFTWCQWTB-QHCPKHFHSA-N 425.536 4.618 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3cc4ccc(F)cc4[nH]3)C2)n1 19694185 KXVHXWWDCNJWLC-LJQANCHMSA-N 443.526 4.850 0 40 IJAB COCc1ccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1 19694441 MVODPXKGGDLUMV-HSZRJFAPSA-N 448.542 4.863 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCCN3Cc3cccc4ncccc34)nc21 19741208 AEDSZDOKWMPFLY-QHCPKHFHSA-N 429.568 4.750 0 40 IJAB COc1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1-c1ccc(CO)o1 20143146 NDGWRYZPNYJEBL-UHFFFAOYSA-N 446.297 4.779 0 40 IJAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCC1)C1=C(c2ccccc2)SCCO1 20729670 YUENKPMBMHUVFH-FQEVSTJZSA-N 428.985 4.725 0 40 IJAB Cc1ccc([C@@H](NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c2cccs2)cc1 22192777 IJOXCFLCBICDII-GOSISDBHSA-N 440.487 4.673 0 40 IJAB COc1ccc2c(CN3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc(=O)oc2c1 22830514 AGCINEATXJKWDF-UHFFFAOYSA-N 446.469 4.528 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)CC2=O)cc1 24766386 JYJIFSHKAHYTEL-INIZCTEOSA-N 431.458 4.606 0 40 IJAB O=C1COc2cc(C(=O)Nc3ncc(Cc4cccc(Cl)c4Cl)s3)ccc2N1 24833119 IHAWAUYLKAGEQB-UHFFFAOYSA-N 434.304 4.624 0 40 IJAB Cc1[nH]c2ccccc2c1-c1csc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1 25274371 OJZLMEPKJQBXAC-UHFFFAOYSA-N 449.561 4.627 0 40 IJAB Cc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(Cl)ccc4n3)c2)cc1 33068257 MCZDGQIPVSISJI-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB COc1cc(C(=O)Oc2cccc(-c3nc4cc(F)ccc4n3C)c2)cc(OC)c1OC 72275620 DMRGXBOMRPUZBK-UHFFFAOYSA-N 436.439 4.624 0 40 IJAB Cc1cc(C)nc(Nc2ccc([C@@H]3CCCN(C(=O)CCOc4cccc(F)c4)C3)nc2)n1 72353420 CVFMUORFCYWHGJ-LJQANCHMSA-N 449.530 4.546 0 40 IJAB O=C(Nc1cccc(C[S@@](=O)c2ccccc2)c1)N(CCO)[C@H]1CCc2ccccc21 79019718 BKGVWSUEBADYPE-DLLPINGYSA-N 434.561 4.508 0 40 IJAB COc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(C)=O)c1 95116645 GSURGGKRRNWFQI-HSZRJFAPSA-N 426.476 4.839 0 40 IJAB COc1ccc(CN(C(=O)c2cnc3c(c2)c(C)nn3C)[C@@H]2CCCC[C@@H]2C)cc1OC 95459178 HCSGYRYURNIQQS-HRAATJIYSA-N 436.556 4.515 0 40 IJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 95482455 XRRGXYKAOVMKAO-GOSISDBHSA-N 444.329 4.624 0 40 IJAB O=C(CN1CCC(c2nnc(-c3ccsc3)o2)CC1)Nc1cccc(Cl)c1Cl 96024432 KKUGXNMDVGCAOG-UHFFFAOYSA-N 437.352 4.923 0 40 IJAB Cc1cccc(N(CCCC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 219618632 YULOTEDNBWJSHQ-LJQANCHMSA-N 430.614 4.716 0 40 IJAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 223110190 ZKIVCJFHSXYQLD-DHIUTWEWSA-N 446.576 4.876 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O 223239772 KXXORZVIYFWXDQ-KRWDZBQOSA-N 449.016 4.561 0 40 IJAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1Cl 223287969 CVNGFBDETFPBRX-YADHBBJMSA-N 441.000 4.838 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1Cc1ccco1 223452870 LYTLVOXKUOYQHM-DNQXCXABSA-N 443.576 4.709 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 223756596 HRCGLSKUFMVQHL-UHFFFAOYSA-N 444.578 4.522 0 40 IJAB O=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224019467 DYJSFTCYONWDQR-VPZZIHKRSA-N 439.364 4.713 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c1 224060800 VFUGQRRXYBHABN-UHFFFAOYSA-N 438.549 4.928 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 224878804 YBNKKLQYLRWYEF-QHCPKHFHSA-N 442.625 4.675 0 40 IJAB Cc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1N1CCCC1=O 224878880 ZVBLWPWSZKVNKT-PGMHBOJBSA-N 445.544 4.593 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Br)c(Cl)c2)cc1Cl 224965662 IXGLYPIIWBSLGR-UHFFFAOYSA-N 425.131 4.590 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 224979004 DIKUKZAFARLTCF-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 257198792 IKNIRVYOYACPMV-MBKAAHDRSA-N 437.971 4.629 0 40 IJAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCc3ccccn3)CCOCC2)c1 257258205 KSULYAYKRYTBSH-UHFFFAOYSA-N 448.538 4.595 0 40 IJAB C[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408628489 YDHPMJBTDAQWTP-MRXNPFEDSA-N 444.940 4.926 0 40 IJAB CCOC(=O)Cn1c(C)c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)c2ccccc21 408633604 KUBFFQBCIZGIID-NDENLUEZSA-N 435.505 4.607 0 40 IJAB COc1ccc(C(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)NC1CCCCC1 408674543 AALLRMXCSJWPPU-UHFFFAOYSA-N 438.549 4.712 0 40 IJAB O=C(NC1CCCCC1)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408692688 SEDVTFAFABRXSR-UHFFFAOYSA-N 425.330 4.759 0 40 IJAB CCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21 409125087 BYRGAYJZFWOLPR-UDWIEESQSA-N 426.538 4.821 0 40 IJAB CCOc1ccc([C@@H](CNC(=O)c2cc(C(C)C)[nH]n2)c2c[nH]c3ccccc23)cc1OC 514573560 VVHJNQXUIGQTDJ-LJQANCHMSA-N 446.551 4.984 0 40 IJAB Cn1c(CCCO)nc2cc(NC(=O)C[C@@H](c3ccc(Cl)cc3)n3cccc3)ccc21 524735177 CLBAWVNEDKSKRF-QFIPXVFZSA-N 436.943 4.571 0 40 IJAB Cc1cccc(-n2cnc3cc(C(=O)NCc4ccc(NC(=O)NC(C)C)cc4)ccc32)c1 1136237820 PVWSXQFUULYYNY-UHFFFAOYSA-N 441.535 4.794 0 40 IJAB O=C(N1CCC[C@](O)(COc2ccc(F)cc2)CC1)C1(c2cccc(F)c2)CCCC1 2037912190 GKYWXBAMESLVAM-XMMPIXPASA-N 429.507 4.599 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)cc1O 682985 XORAVNKUNNPVJK-SNVBAGLBSA-N 429.108 4.632 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(C(=S)NC3CCCCC3)C3CCCCC3)cc2c1 879984 PFTQFPTYCSEFGH-UHFFFAOYSA-N 427.614 4.879 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc4c(c23)CCCC4)c1C 943165 QQWPEHMSXCVQEG-UHFFFAOYSA-N 429.567 4.667 0 40 IJAB Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4C)cc3n2)cc1 1312055 BCMHINXCAJVZRK-UHFFFAOYSA-N 429.549 4.781 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2F)cc1 1410884 STYULZGIMXSMFS-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB COc1ccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCN(C)CC2)cc1 1448833 AOLKQLDKORQQFW-JOCHJYFZSA-N 439.581 4.556 0 40 IJAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 2308460 KHNHWZMUOWMGQP-DNQXCXABSA-N 426.451 4.639 0 40 IJAB CCCCc1ccc(-n2c(N)c(C(=O)NCCCOCC)c3nc4ccccc4nc32)cc1 2373349 QBJZWPCYUUIXDR-UHFFFAOYSA-N 445.567 4.655 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1cccc(C)c1 2965469 KSKXGTQSAFKPHW-WOJBJXKFSA-N 434.565 4.760 0 40 IJAB Cc1cc(C)c(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)cc1C 3397562 YVWCOMWTOMCERQ-UHFFFAOYSA-N 446.934 4.673 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 3560515 NAVTYPUYDPJYFQ-HNNXBMFYSA-N 427.957 4.761 0 40 IJAB CSc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)cc1 3636677 WKEGHPPADQSAQE-QRWLVFNGSA-N 438.574 4.801 0 40 IJAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 5047478 XHSQMQUNBJQWIF-GOSISDBHSA-N 429.513 4.579 0 40 IJAB C[C@H](Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)NCc1ccc2c(c1)OCO2 9056725 NLUXEPAXRRLUMX-HNNXBMFYSA-N 431.517 4.809 0 40 IJAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)NC1CCCCC1 9250151 FERKGXIOGZKDTB-UHFFFAOYSA-N 427.570 4.500 0 40 IJAB COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1 9346102 VNNKLUQHGRJDMV-UHFFFAOYSA-N 433.439 4.950 0 40 IJAB biogenic CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1 9637890 IVMFJCOCXRUXLG-CXUHLZMHSA-N 433.435 4.874 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1C 9871679 ZEJNZEPNWVBHJV-JOCHJYFZSA-N 442.563 4.943 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2)cc1 9891789 TXVMSLHGYXPSKL-UHFFFAOYSA-N 430.529 4.982 0 40 IJAB CC(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccccc1F 9937727 XYKWWNGYUCXTKM-UHFFFAOYSA-N 442.899 4.566 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 10039720 FXAWNGHXGVBWPN-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2ccccc2Cl)NC(=S)N1c1ccccc1 10352979 AGYVAKKJIHQETM-HXUWFJFHSA-N 438.940 4.985 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3cccc(C)c3)c3ccccc3C2=O)cc1 12311964 NHTVJLDJENBZRL-KQWNVCNZSA-N 426.472 4.812 0 40 IJAB COc1cc(OC)cc([C@@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)c2nccn2C)c1 12507354 NKDQXFPHBAJXOZ-GOSISDBHSA-N 435.311 4.655 0 40 IJAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)C1=O 12567486 ZZZIIJIFNMFRQI-VWLOTQADSA-N 436.483 4.721 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)COc5ccccc54)cc3)sc2c1 12569308 VYDHFFGPXUXKJB-UHFFFAOYSA-N 429.501 4.636 0 40 IJAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(Cl)cc2)cc1 12870423 REAIHSQYLBCPAK-LJQANCHMSA-N 442.972 4.803 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)Nc1cccc(Cl)c1C 13038643 NTNREEGXQYKILO-UHFFFAOYSA-N 427.854 4.566 0 40 IJAB COCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 13497165 CVBJXASNGUNVKO-FQEVSTJZSA-N 434.989 4.680 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C)c1C 13513264 SFTSUFANWVWJIH-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=S(=O)(Nc1ccc(Br)c(Cl)c1)c1ccc(Br)cc1 13948485 AETOASJTIOPZHF-UHFFFAOYSA-N 425.529 4.666 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1 14068534 YWZOZPHGROQPJN-IBGZPJMESA-N 428.916 4.791 0 40 IJAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CC2)c(C)n1CC(F)(F)F 18964856 WDEZPONGVDWLQM-UHFFFAOYSA-N 435.471 4.687 0 40 IJAB Cc1ccc2scc(CC(=O)N3CCO[C@@H](c4nc(-c5ccccc5C)no4)C3)c2c1 19220638 UJFFWFNQMFUVOR-HXUWFJFHSA-N 433.533 4.711 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2cccc(F)c2)C1 19580109 WWMUSUQCIOUVDR-RUZDIDTESA-N 436.552 4.717 0 40 IJAB CCn1c2ccccc2c2cc(CN3CCN(C(=O)COc4cccc(C)c4)CC3)ccc21 19889340 DYTIAPDHQWLBAA-UHFFFAOYSA-N 441.575 4.846 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)c1C 21936018 JHQAYUJBXREISM-OXQOHEQNSA-N 434.565 4.678 0 40 IJAB C[C@@H](CCc1ccco1)NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24970361 NWFAJIUVTBTPGB-ZDUSSCGKSA-N 429.870 4.701 0 40 IJAB O=C1O[C@H](C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)Cc2ccccc21 27082135 NBOLFTBHXRSZGL-RDPSFJRHSA-N 444.918 4.851 0 40 IJAB CSc1nc(C)c(CCC(=O)OCC(=O)N(Cc2ccccc2)c2ccccc2)c(C)n1 29504218 PGMVEGKCWSIXIE-UHFFFAOYSA-N 449.576 4.525 0 40 IJAB CCn1c(=O)c(C)nc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cc3)C3CC3)ccc21 30300824 YZAZZJWSHXMERT-UHFFFAOYSA-N 429.442 4.548 0 40 IJAB CN(Cc1ccc(Br)cc1)Cn1nc(-c2cccs2)c2ccccc2c1=O 31732563 VYESNISYGWDOAT-UHFFFAOYSA-N 440.366 4.977 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(F)c(F)c4)cc3)n2)cc1 32578641 JGPQOWUFYYNCMY-UHFFFAOYSA-N 437.402 4.708 0 40 IJAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4cc(F)ccc4F)cc3)n2)cc1 32578981 BOCVAJDJGVELFP-UHFFFAOYSA-N 435.430 4.685 0 40 IJAB CCCCCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2cccc3ncccc23)cc1OC 32937413 LUEBBVHWTPJXOR-QGZVFWFLSA-N 435.524 4.628 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1 33067801 PXPCTWHQRAVAOZ-UHFFFAOYSA-N 445.544 4.621 0 40 IJAB O=CN(C1CCN(Cc2ccccc2)CC1)C1(C(=O)Nc2ccc3[nH]ccc3c2)CCCC1 35191259 RLPSAZUMTGLYLB-UHFFFAOYSA-N 444.579 4.542 0 40 IJAB COc1ccc(OC)c(Nc2c(-c3cc(Br)ccc3O)nc3cnccn23)c1 35616442 NPQGYKURSMRLFL-UHFFFAOYSA-N 441.285 4.625 0 40 IJAB Cc1nc2sc([C@@H](c3cccc(Br)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 36370388 WYPPPDHNUJGYLT-MQIPJXDCSA-N 435.391 4.635 0 40 IJAB COc1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)c(OC)c1OC 49545349 CGFDWTGCWGLFAT-INIZCTEOSA-N 427.888 4.734 0 40 IJAB CC(=O)c1c(C)cc(C)c(CN(Cc2ccc3c(c2)CCO3)C2CCN(C(C)=O)CC2)c1C 58014320 DVHVJUAGKYIISS-UHFFFAOYSA-N 448.607 4.762 0 40 IJAB Cc1ccnn1-c1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc1 58218132 STHKXZYHQXMMDK-IBGZPJMESA-N 447.926 4.904 0 40 IJAB COc1cc(C(=O)Nc2[nH]ncc2-c2ccc3c(c2)OCO3)ccc1OCc1ccccc1 72303605 YRRZMOGCECAZHG-UHFFFAOYSA-N 443.459 4.645 0 40 IJAB COc1ccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)cc1Cn1nc(C)cc1C 72346769 RBWUQDLARDXIJK-HSZRJFAPSA-N 443.551 4.801 0 40 IJAB Cc1cccn2cc(C(=O)N3CCCCC[C@@H]3Cc3c(C(N)=O)sc4ccccc34)nc12 72370695 FSIUZYVCNAIROK-QGZVFWFLSA-N 446.576 4.584 0 40 IJAB CCOC(=O)c1sc(NC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c(C(=O)OC)c1C 101872318 XWCIPQLOUGZBTC-CVRONBDISA-N 433.570 4.955 0 40 IJAB O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 103100285 YXSWDKBKANUSDC-QTQZEZTPSA-N 440.927 4.980 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)c1 108897426 UFOWVZDMFWWUJT-GKAYAJSDSA-N 426.582 4.659 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 113941618 DRTGFFPOTFZOEY-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB COc1cc(OC)c(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br 209375813 LEUNJFJRSUOYHE-XGICHPGQSA-N 428.204 4.978 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220259531 OQATWGQGRZSDPH-KUHUBIRLSA-N 443.396 4.724 0 40 IJAB CCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222829431 UFUNTACQUYIGIV-NRFANRHFSA-N 445.401 4.571 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1 223133480 DYJHNMUTWGBTFL-XMMPIXPASA-N 449.982 4.647 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C 223257221 JDJMIHHKXYHLJD-ROUUACIJSA-N 445.401 4.632 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224216800 HKVSMPBAULVCPT-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CCN(c1ccc(C(=O)NCCCc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 224362116 KHGMJDIKLGSTIE-UHFFFAOYSA-N 436.577 4.573 0 40 IJAB Cc1cccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c1 224568478 KCJSMSXZIATBGW-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSC2CCCC2)ccc1C 224769680 PBBOXULOUXMERK-UHFFFAOYSA-N 432.611 4.510 0 40 IJAB CC(C)[C@@H](C)NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 225204166 ABQSQUHAYAVDOH-CQSZACIVSA-N 443.396 4.734 0 40 IJAB Cc1ccc(N(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1C 225850396 JPJZZCINRRRVCJ-IBGZPJMESA-N 434.561 4.720 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 225925939 QHQIHLAMTATBIF-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB CC(C)NC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2cccnc2)CC1 257255283 KGXBDUCGYNBEPH-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB CCOc1ccc(Br)cc1C(=O)Nc1ccccc1I 408589218 ZEYSBEFETWACOI-UHFFFAOYSA-N 446.082 4.705 0 40 IJAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c(C)c1 408627293 ZEPOTQKPKCDEFP-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408642071 NQBLKEHCLHGZEJ-OAQYLSRUSA-N 436.552 4.616 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)o2)cc1C 409019346 WJJMISWBMBNELD-QGZVFWFLSA-N 425.554 4.531 0 40 IJAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Br)c1OC 409097504 NYOHOFRBTQLICE-XGICHPGQSA-N 428.204 4.978 0 40 IJAB Brc1ccc(NCC2(c3cccc(Br)c3)CCOCC2)nc1 523514936 ISGZPHVXCVIZCL-UHFFFAOYSA-N 426.152 4.767 0 40 IJAB O=C(Nc1nc(Sc2ccccc2)ns1)N1CCO[C@H](c2ccc(F)cc2F)C1 554921612 BDECUVXJOIVZKJ-INIZCTEOSA-N 434.493 4.573 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2I)cc1 624269 XYGYIQNCMMCQLD-UHFFFAOYSA-N 446.082 4.705 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 931543 MHXAUHUNULSSIU-KRWDZBQOSA-N 447.560 4.768 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccccc2F)cc1 1096371 QXAVSQZAWNKUQX-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB Cc1cccc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1C 2637674 PYFKGAICJMIIAP-FQEVSTJZSA-N 433.504 4.601 0 40 IJAB O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccco1)c1ccc(OCc2ccccc2)cc1 2746084 WEWDPMVBBCRWAB-DEOSSOPVSA-N 439.471 4.770 0 40 IJAB CCCCCN1CC(=O)N2C[C@@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 4082834 IVETUHWCHAECJQ-IDISGSTGSA-N 429.564 4.698 0 40 IJAB biogenic COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1 4174204 VGDJMCOVGPXEGS-UHFFFAOYSA-N 428.754 4.551 0 40 IJAB CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@]3(Cl)CCCC[C@@H]3[C@@H]2c2ccccc2)cc1 5493236 QIBNWTPIJPLNAK-XPWALMASSA-N 447.000 4.949 0 40 IJAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(-c2nc3ccccc3s2)cc1 8756503 AWZQLEQIYCRXFG-UHFFFAOYSA-N 434.546 4.728 0 40 IJAB COc1cccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1 8844999 WYMUNMSJMRZYAM-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(C)s3)o2)cc1 9062276 AKOYMURQPBHCDB-UHFFFAOYSA-N 434.477 4.620 0 40 IJAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1ccccc1N1CCCC1 9126652 OSGCDOFIWYJOPC-UHFFFAOYSA-N 426.520 4.854 0 40 IJAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)c4cccc(Cl)c4)s3)CC2=O)c1 9199452 XQFHSYVYNXVLNI-OAHLLOKOSA-N 426.929 4.581 0 40 IJAB Cc1ccc(C(=O)NCCCNC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cn1 9227303 YVTUUEWWPGCSMH-UHFFFAOYSA-N 432.307 4.507 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238269 UKKPKDMXECBKFZ-PMACEKPBSA-N 447.951 4.996 0 40 IJAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)c1 9291288 XRWVUYYXROSLQW-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2Cl)C[S@](=O)C3)c(C)c1 9413705 RTPUGGLJMFKACL-MUUNZHRXSA-N 434.348 4.811 0 40 IJAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)cc1 9456617 JWIXTMBSHCRQSJ-LPYMAVHISA-N 448.931 4.698 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1 9467536 BAHMNLGTZVUWKW-UHFFFAOYSA-N 429.596 4.948 0 40 IJAB Nn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1 9487952 UNSZXEVIEWDEDV-UHFFFAOYSA-N 435.315 4.787 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Nc1cccc(C(=O)NC2CC2)c1)c1ccccc1 9671257 DXCBMJNCDVERNR-DEOSSOPVSA-N 429.520 4.688 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2Nc2ccc3c(c2)OCO3)cc1 9858088 XEYZYMTXVPPXJI-UHFFFAOYSA-N 448.504 4.520 0 40 IJAB CCOCc1c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)oc2ccccc12 9950004 LYCYQTVOYFGKDD-UHFFFAOYSA-N 437.521 4.668 0 40 IJAB COc1ccc(-c2noc(CCC(=O)Nc3nc(-c4ccc(C)s4)cs3)n2)cc1 10190339 FFJCOOPVMFYTNB-UHFFFAOYSA-N 426.523 4.810 0 40 IJAB O=C(NCc1ccccc1Cn1cccn1)c1cn(-c2ccccc2)nc1-c1ccccc1 10235051 RRMNSUDZVMVHGP-UHFFFAOYSA-N 433.515 4.714 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)cc1 10331868 GRNPTKUQQCPTDI-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCC[C@H]1c1nc2ccccc2[nH]1 10629199 GKXWNHKJVFMEPI-HNNXBMFYSA-N 440.750 4.505 0 40 IJAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)CC1=O 11744078 YNHFFACERBRGOK-PKOBYXMFSA-N 433.552 4.627 0 40 IJAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12546173 XEILDONCPIMFTI-RDJZCZTQSA-N 447.988 4.726 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1cc(Cl)ccc1N1CCCCC1 12639205 IIEYVPFKTBHIKO-MRXNPFEDSA-N 426.948 4.506 0 40 IJAB O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(Cc2nc3ccccc3s2)CC1 12759696 DAMGEEYYQASZFG-CMDGGOBGSA-N 431.483 4.673 0 40 IJAB CC[C@H](C)c1ccc([C@H](NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)C(C)C)cc1 12799581 FZTYMRLYQJHFSV-QMHKHESXSA-N 432.586 4.843 0 40 IJAB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1ccc2c(c1)OCO2 12877708 SEAWKEDAGUOXED-PBOGTNMJSA-N 449.547 4.722 0 40 IJAB biogenic O=C(c1ccoc1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13003524 RMTFLRDDKQPMGT-MRXNPFEDSA-N 433.327 4.991 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCc2sccc2[C@H]1c1cccs1 13008984 OZYXMOXYNYVHKD-IBGZPJMESA-N 442.635 4.880 0 40 IJAB CCCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)cc1OCC 13010641 HMDJOQJRKNFVBS-DUVHGLKDSA-N 441.524 4.856 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(-c3csc(C)n3)cc2)nnc1-c1ccco1 14121191 SXHPBRJFKUCQCW-UHFFFAOYSA-N 425.539 4.721 0 40 IJAB CC(=O)Nc1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)cc1Cl 14125305 YOBFKGLTDBVFSU-UHFFFAOYSA-N 448.972 4.640 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 15030629 VKYJCQXWIBMZTM-HNNXBMFYSA-N 440.897 4.602 0 40 IJAB COc1ccccc1[C@@H](CNC(=O)c1ccc(C2SCCS2)cc1)N1CCCC1 15690821 AVJWORPIUQSXIM-HXUWFJFHSA-N 428.623 4.741 0 40 IJAB Cn1ccnc1[C@H](NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1 16262239 LWCUIVYQRREXMF-GOSISDBHSA-N 428.970 4.681 0 40 IJAB O=c1c2sccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(F)cc1 16843042 OLFNSMCDCUYZPX-UHFFFAOYSA-N 436.493 4.929 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccccc3C)C2)c2ccccc12 17964119 HWQNEVZEKISUPY-WOJBJXKFSA-N 430.548 4.886 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)[C@H](C)Oc3ccc(C)c(C)c3)CC1)N2 19214134 WBGUNZPNHRMHGT-DZFGPLHGSA-N 446.542 4.505 0 40 IJAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCCC2)C1 19528466 FIXIZOLZVYAGGA-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB CC[C@@H](C)OC(=O)c1c(NC(=O)c2cc(C)nc3c2c(C)nn3C)sc2c1CCCC2 19632328 XWRGPNRTZNOUAC-CYBMUJFWSA-N 440.569 4.733 0 40 IJAB Cc1cc(Cc2ccccc2C)cc([C@H]2CCCN2CC(=O)Nc2ccnn2C(C)C)n1 19692064 MLMDUEZRYMWUQU-XMMPIXPASA-N 431.584 4.842 0 40 IJAB CCN(C(=O)c1ccnn1C)[C@H]1CCO[C@@H](c2ccccc2-c2cc(F)cc(F)c2)C1 19711951 UMPYDZHIFAPEGI-WMZHIEFXSA-N 425.479 4.748 0 40 IJAB Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl 19942831 NRTFTNSQHZIWQI-UHFFFAOYSA-N 440.996 4.744 0 40 IJAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1 20440422 AQXVYRPEMLGXJW-UHFFFAOYSA-N 446.580 4.698 0 40 IJAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccc(OCc4ccccc4)cc3)nn12 21595679 SHHAKJNGEQCODP-UHFFFAOYSA-N 441.516 4.993 0 40 IJAB Cc1cccc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1 21801052 LZHGBAKUEAMFGW-UHFFFAOYSA-N 448.552 4.717 0 40 IJAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1)Nc1cccc2ccccc12 22380604 KRAOFUWPZCOMHS-UHFFFAOYSA-N 440.521 4.874 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 28942888 DCXOJWMTQDVPBU-UHFFFAOYSA-N 436.577 4.954 0 40 IJAB CCc1ccccc1NC(=O)C[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21 30902143 YMQLVYCVZLUATF-DEOSSOPVSA-N 438.531 4.758 0 40 IJAB O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1ccc(F)cc1Cl)c1ccco1 32098206 LINSHLFKGNXCQN-UHFFFAOYSA-N 429.256 4.779 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(OC)cc3s2)c1 32126793 WBRMKGUFCSCEEZ-UHFFFAOYSA-N 435.958 4.874 0 40 IJAB CN(C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1)[C@@H]1CCS(=O)(=O)C1 32780697 YZIOPESYWRWWTL-MRXNPFEDSA-N 444.405 4.545 0 40 IJAB O=C1Nc2ccccc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccc(Br)cc3)=NN12 33695869 SDMCIDQKVYUJNZ-NZQKXSOJSA-N 446.304 4.798 0 40 IJAB O=C(Cn1ccc2ccc(Br)cc21)NCCc1c[nH]c2ccc(Cl)cc12 40309785 XOIKXKOCDFJAEK-UHFFFAOYSA-N 430.733 4.897 0 40 IJAB biogenic COc1cccc(-n2nnc(-c3nc(C)c(C(=O)NCc4ccc(C)c(C)c4)s3)c2C)c1 49002381 JDOKTRXCYKVHKM-UHFFFAOYSA-N 447.564 4.563 0 40 IJAB Cc1ccc2c(Nc3ccc(Br)c(C)c3)c(C(=O)N3CCCC3)cnc2n1 49004551 XPGHBBFVSJSWGM-UHFFFAOYSA-N 425.330 4.989 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NCc1ccccc1 57487728 DNNSYFCLUFOGSA-UHFFFAOYSA-N 441.965 4.509 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)c1ccccc1 57487810 OQBOENAOYBWIRH-UHFFFAOYSA-N 441.965 4.856 0 40 IJAB Cc1c(C(=O)Nc2ccc(Nc3ccccc3)nc2)cnn1-c1ccc(C(F)(F)F)cn1 58158267 JWBXUEDYSZGYLA-UHFFFAOYSA-N 438.413 4.985 0 40 IJAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NC1CCCCCC1)C(=O)OC2 62001722 WXHALYXEKQHCIS-LFIBNONCSA-N 429.557 4.791 0 40 IJAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3cc(C)[nH]c3c2=O)cc1 67237054 LAQSFUWFBVTKFF-UHFFFAOYSA-N 438.940 4.715 0 40 IJAB CNC(=O)[C@]1(Cc2cccc(-c3cccc(C)c3)c2)CCCN(C(=O)CC[C@@H]2CCCO2)C1 72391507 KYOTVJAQWHNMPF-LSYYVWMOSA-N 448.607 4.519 0 40 IJAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c3ccccc23)sc2c1CCCC2 72414581 KEAUGVDPNFUAOO-UHFFFAOYSA-N 445.562 4.766 0 40 IJAB O=C1/C(=C/c2cc(Br)cs2)NC(=S)N1c1ccc(OC(F)(F)F)cc1 103625563 HZLGETIQMANMAJ-SDQBBNPISA-N 449.273 4.671 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 219125251 COECQJDXVVHXKG-PKTZIBPZSA-N 430.614 4.732 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 223122934 BVDFDMZGXNGQCZ-MHZLTWQESA-N 442.603 4.958 0 40 IJAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1 223225464 UVKHVENEGSHURR-QGZVFWFLSA-N 433.552 4.997 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2ccc(Cl)cc2C)cc1 223599475 OCIFZXHDHPAKSL-UHFFFAOYSA-N 447.000 4.769 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223863769 FPYFKHLSAQOVGQ-INIZCTEOSA-N 449.378 4.848 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)[nH]1 224112623 ZQXBYZWPYNASSU-FCHUYYIVSA-N 433.581 4.798 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 224226632 ONROYNNQHSPHGQ-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)c1 224526843 WKOAWMFDHHNMAH-DHIUTWEWSA-N 430.533 4.710 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224787276 VAWAYOYKOMXXRD-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225081121 ZIMDAXUDIDAKCW-NHCUHLMSSA-N 426.626 4.950 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 225175091 KAKDVPPNFGRLOD-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 225547033 YGGPKXFXJJYHJN-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225587226 YWFBJKXAHMUQAH-QGZVFWFLSA-N 434.939 4.580 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@H]4C[C@H]4c4ccc(Cl)cc4)C3)cc2n1 247824345 IQAGSCYULMNRDZ-PVAVHDDUSA-N 448.876 4.830 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@H]4C[C@H]5C=C[C@H]4C54CC4)C3)noc2n1 248335484 MZJFRHZTLHPHRY-LVQVYYBASA-N 431.458 4.858 0 40 IJAB COc1ccccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257218381 DCXZSSRMRSSNHP-GOSISDBHSA-N 440.927 4.712 0 40 IJAB O=C(O)c1cnc(N2CCC[C@@H]2c2ccccc2)nc1COc1ccc2c(c1)CCCC2 257318153 VMSFMPRKGKKKEG-XMMPIXPASA-N 429.520 4.974 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)N1CCCCC1 257331348 XSMAYUWHIDACND-NRFANRHFSA-N 441.019 4.681 0 40 IJAB Cc1noc(C)c1COc1ccc(CN(C)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)cc1 257331903 XUTSSLLLSHVEBF-HSZRJFAPSA-N 447.579 4.935 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1 409015716 QFTMFYBWUGCNDC-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1cc(Cl)ccc1C 409246879 KNEDBAISWCWKFY-UHFFFAOYSA-N 432.973 4.836 0 40 IJAB O=C(NC[C@@H]1CCOc2ccccc21)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 518723694 LRTDSOLTPVPLOO-WMZHIEFXSA-N 444.510 4.782 0 40 IJAB O=C(Nc1cnn(Cc2cc(F)ccc2Cl)c1)[C@H]1CCN(c2ccccc2Cl)C1 1276811550 FXDCMHFJPAZMGQ-AWEZNQCLSA-N 433.314 4.842 0 40 IJAB O=C(O)CCCC(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1857794711 MDWBBJNUWLKLMY-UHFFFAOYSA-N 447.531 4.758 0 40 IJAB Cc1cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCCC3 2149622 ZOLCSTLPKCEHCB-SFHVURJKSA-N 443.540 4.825 0 40 IJAB biogenic O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1sc2ccccc2c1Cl 2238891 JGGKMBVBVRCHGB-UHFFFAOYSA-N 431.970 4.518 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)Cc4ccccc4)nn32)cc1 2404424 XKETUDOVGBFJGT-PKTZIBPZSA-N 439.519 4.614 0 40 IJAB CCOC(=O)c1c(NC(=O)c2noc3c2CCc2cc(OC)ccc2-3)sc(C)c1C 2466081 JBVONAHFXASYEL-UHFFFAOYSA-N 426.494 4.556 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3cccc(C)c3)c2cc1OC 2691636 GATPDLGUKHYAQL-UHFFFAOYSA-N 427.500 4.915 0 40 IJAB COc1ccc([C@@H]2c3cc4c(cc3O[C@]3(N5CCCC5)CCCC[C@H]23)OCO4)c(OC)c1 5554751 NOXRJBMKQNUDGB-LIKDZFNVSA-N 437.536 4.939 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(CN2CCCC2)cc1 6288761 HOZYMWHGIWKXBE-UHFFFAOYSA-N 438.380 4.725 0 40 IJAB COc1ccc(CN(Cc2cccc(OC)c2)C(=O)c2cc3ccccc3oc2=O)cc1 6289706 QADPKFHTOSEOIH-UHFFFAOYSA-N 429.472 4.653 0 40 IJAB CCOC(=O)c1cccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1 8383539 DRKXFVRXILLAJM-UHFFFAOYSA-N 428.444 4.937 0 40 IJAB Cc1ccccc1CN(C)C(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1 8719686 HXGMTJWXKIQYTE-UHFFFAOYSA-N 435.574 4.506 0 40 IJAB Cn1ccnc1[C@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1 8826091 NADALLKVRAXIQZ-GOSISDBHSA-N 442.705 4.804 0 40 IJAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)cc1 8871426 CFQUDIYWAZKPOW-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 9187166 NGHUQQKYVARUGJ-UHFFFAOYSA-N 432.545 4.536 0 40 IJAB COc1ccccc1Nc1nnc(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)s1 9206125 ZDKCUZCCGBTLSF-GOSISDBHSA-N 440.594 4.918 0 40 IJAB CCCOc1ccc(CN(CCC)C(=O)c2cc(OC)c(OC)cc2OC)cc1OCC 9995941 NYFHPPLYPKEGAB-UHFFFAOYSA-N 445.556 4.952 0 40 IJAB CCCCc1ccc(NC(=O)c2ccc(N3CCCC3)c(S(=O)(=O)NCCC)c2)cc1 10009929 JOEVOTGVZHHWAX-UHFFFAOYSA-N 443.613 4.570 0 40 IJAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1 10214630 AOQKMDYSXWFAEK-LJQANCHMSA-N 448.592 4.946 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(Cl)cc3)c2C)cc1 10315290 YYRXAZRSHNWSPK-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB Cc1occc1-c1nn(CN2CCN(c3ccccc3)CC2)c(=S)n1Cc1ccccc1 12521810 CVFAZVHJCPHBEF-UHFFFAOYSA-N 445.592 4.811 0 40 IJAB Cc1cc(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c(C)n1Cc1ccccc1 13127166 UFBXPDBUQQNFHL-GOSISDBHSA-N 442.610 4.571 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2CC)n1 13503587 DXKIEPWKMXUBAU-UHFFFAOYSA-N 443.594 4.707 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 13583289 UXUUFMJNRQQCGY-UHFFFAOYSA-N 444.940 4.943 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)C)cc1Br 13683885 ZRIIBDGBNRDGSK-UHFFFAOYSA-N 447.373 4.976 0 40 IJAB CCCCCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)cs/c1=N\c1ccccc1 13786752 RLJRWYMDCNYKTO-FCQUAONHSA-N 429.611 4.890 0 40 IJAB COc1ccc(OCc2noc(CN3CCc4sccc4[C@@H]3c3ccccc3)n2)cc1 14076999 JFWMNUOZGYONEA-DEOSSOPVSA-N 433.533 4.866 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 15080057 IBONSDZLWILWLJ-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB COc1cccc(Nc2nc(NCCCOC(C)C)nc3c2cnn3-c2ccccc2)c1 17113533 LQSLWMYVRZXHSO-UHFFFAOYSA-N 432.528 4.795 0 40 IJAB O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)NCCc1ccc(Cl)cc1 17155810 ZQTWXBDBGCECMX-UHFFFAOYSA-N 434.348 4.604 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1cc(Cl)ccc1Cl 17208479 KRBWBDNUUWNILL-UHFFFAOYSA-N 449.319 4.943 0 40 IJAB CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(OC)c(OC)c1)C3 19882402 JOPFMLLONVHGGH-UHFFFAOYSA-N 429.900 4.768 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 20045544 HCRAPGWBLUDNIF-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CN1CCN(C(=O)c2ccccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 22467195 QGVCRVKAFNDING-UHFFFAOYSA-N 448.375 4.848 0 40 IJAB CCc1ccccc1NC(=O)c1c(N)c(C(=O)c2ccc(OC)c(OC)c2)n2ccccc12 22760716 MCOVOAMROIGSPH-UHFFFAOYSA-N 443.503 4.584 0 40 IJAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)oc2ccc(F)cc12 27995375 VRWSNPFTBAZTGT-CQSZACIVSA-N 430.501 4.696 0 40 IJAB CCc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(CC)ccc3o2)N2CCCCC2)cc1 28402819 NJIBIBUHNDSRTR-QHCPKHFHSA-N 432.564 4.875 0 40 IJAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)OCc3noc(-c4ccco4)n3)cc2)o1 31207018 FLLOVFSOFKLPIA-UHFFFAOYSA-N 428.404 4.712 0 40 IJAB NC(=O)c1cc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)ccc1F 31986873 SHIVHYWGZNAXAG-UHFFFAOYSA-N 448.885 4.742 0 40 IJAB COc1cc(CN(C)C(=O)C2(c3ccc(Br)cc3)CC2)ccc1OC(F)F 32903401 XCNDRFUDFIEEOK-UHFFFAOYSA-N 440.284 4.749 0 40 IJAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N1CCCc2ccccc21 32957381 FTLOAIMEQVXTOD-LLVKDONJSA-N 440.878 4.862 0 40 IJAB Cc1ccccc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccc(Cl)cc1 35372497 QREOVZBWRPIFSI-UHFFFAOYSA-N 441.000 4.643 0 40 IJAB Cc1[nH]c2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 38179867 JPVZREZXSQXWLT-PXNMLYILSA-N 445.422 4.569 0 40 IJAB COC(=O)N1CCc2cc(NC(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)ccc21 40157618 UIBCHLHGADHQGG-UHFFFAOYSA-N 425.872 4.695 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44843335 FCPZVOQSPLZROB-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)N2CCC[C@@H]2c2ccsc2)CC1 58198258 XQTZQOKVJXKRHT-GOSISDBHSA-N 438.519 4.888 0 40 IJAB CCn1cnnc1[C@@H]1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)C1 95462245 JIFMCSUSLYNREX-QGZVFWFLSA-N 428.556 4.618 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)CC2 95472645 BZHLXAAXVRWIPQ-NRFANRHFSA-N 438.955 4.918 0 40 IJAB COc1ccc([C@H]2C3=C(O)C[C@@H](c4ccccc4C)CC3=Nc3ncnn32)c(OC)c1OC 102674852 JHZXHPQSFUGVKS-NYHFZMIOSA-N 446.507 4.678 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 224072008 XITJJHZCKZVMLL-QHCPKHFHSA-N 444.616 4.825 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(Cl)cc1 224161738 GNFSRKFAVORKDP-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C 224280391 CRFGFBUUIRXNJC-LJQANCHMSA-N 430.589 4.557 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c2ccccc2)c(C)c1 224385556 PDKYRUGQSWKYBB-VWLOTQADSA-N 448.588 4.753 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCC1CCCCC1)c1ccccc1Oc1ccccc1 224914210 DMLQIORZOKQYFX-UHFFFAOYSA-N 444.597 4.722 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 224940797 KOHNIXVFIYZMCA-JOCHJYFZSA-N 448.966 4.610 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 225736258 OEVYIKSLEWLXMC-QGZVFWFLSA-N 449.016 4.958 0 40 IJAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1cc(Cl)ccc1Cl 225739688 DFGHAZDOFHPSER-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)Nc1ccc2c(c1)OCCO2 225832188 OIMAJGCTPNQRRE-UHFFFAOYSA-N 427.460 4.746 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cnn(-c3ccc(F)cc3)c2)C1 257214680 CNALOBCHKJOGDZ-KRWDZBQOSA-N 434.540 4.575 0 40 IJAB Cc1ccc(CN2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)s1 257321972 WECZPIMTTQOBFX-JOCHJYFZSA-N 439.629 4.510 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)c(C)c1 408594580 IPKKEYBWCRULCO-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(C)cc3C)n2)c1 408697720 LMCDATVSAFHAEN-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408875459 FUMVRALFLYDSAV-UHFFFAOYSA-N 449.982 4.919 0 40 IJAB O=C(O)c1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 409166340 DWPRPOHFUWAKDD-FYJGNVAPSA-N 448.862 4.715 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)cc(Cl)c1OCC(=O)Nc1ccccc1 409250180 MNIJLHUMFPHMBJ-UHFFFAOYSA-N 432.973 4.774 0 40 IJAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 409387447 AFDHNCVKFWYVQT-UHFFFAOYSA-N 442.512 4.767 0 40 IJAB CCc1cc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)cs1 643554970 QBRLHHUWZFXIAZ-UHFFFAOYSA-N 441.641 4.668 0 40 IJAB COc1ccc2cc(CN(Cc3ccccc3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 879603 UXSIPEFARSRLCL-UHFFFAOYSA-N 429.545 4.936 0 40 IJAB Cc1ccn2c(NCc3ccc4c(c3)OCO4)c(-c3cc4cccc(C)c4[nH]c3=O)nc2c1 1330115 ORSDHSAPKSWELN-UHFFFAOYSA-N 438.487 4.800 0 40 IJAB CC(C)(C)SCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 2459050 RMNBBQKTJZRLMC-JOCHJYFZSA-N 428.623 4.722 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1C[C@H]1CCCO1 3362204 XTAQGAVGZWSTFS-LJQANCHMSA-N 434.536 4.684 0 40 IJAB Cc1cccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1C 8626963 QVPFISGFRSBVFC-UHFFFAOYSA-N 447.482 4.743 0 40 IJAB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)C(=O)Nc1ccccc1-c1ccccc1 8716101 QFXYYLLMNJOADX-HZPDHXFCSA-N 446.528 4.970 0 40 IJAB NC(=O)N[C@H](CC(=O)Nc1cccc2cccnc12)c1cccc(Oc2ccccc2)c1 9254403 ORWWXYHQLGLRLF-JOCHJYFZSA-N 426.476 4.765 0 40 IJAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NCc1ccc(Cl)cc1 9583203 GDEQIVVJTRAQQX-UHFFFAOYSA-N 425.963 4.864 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N(C)c2ccccc2)n1-c1ccccc1 9631710 BBSYDXYPXYXTBO-UHFFFAOYSA-N 430.533 4.698 0 40 IJAB Cc1cccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c1C 9632684 ZUZITLTYAYXTSE-UHFFFAOYSA-N 446.334 4.959 0 40 IJAB COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1Cl 9678237 QEJCAPHTJLSCKU-UHFFFAOYSA-N 432.867 4.802 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1 9872184 KQALZSACMMWMEK-OAQYLSRUSA-N 434.492 4.835 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10337062 BGVQCGYUAWBAKB-UHFFFAOYSA-N 440.540 4.915 0 40 IJAB Cc1ccc(Oc2cc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nc(C)n2)cc1 12224349 WAEVCXJOQFOLNN-UHFFFAOYSA-N 437.931 4.893 0 40 IJAB CCOC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)cc1 12543979 JKNMWVPMTQVKCD-QFIPXVFZSA-N 431.492 4.555 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)nc2-c2ccc(C)cc2)cc1 13141016 AJDRDWDOTCQFGQ-UHFFFAOYSA-N 431.521 4.850 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 13669219 XNGNGBMTMPEKEE-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1C[C@H]1CCCO1 13770353 JXJRNLZSYILYNO-YJYMSZOUSA-N 430.287 4.824 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14155602 VMVRWAUSLPPCOV-GOSISDBHSA-N 442.968 4.721 0 40 IJAB CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 14399164 SAHOLQRWVIBKSM-UHFFFAOYSA-N 444.597 4.711 0 40 IJAB Cc1cc(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c(C)n1CCc1cccs1 15448840 BINUEDRKDMTYII-UHFFFAOYSA-N 444.000 4.816 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(F)cc3c2C)cc1OCC 16753432 HMMGGAVJFCHYRG-UHFFFAOYSA-N 425.416 4.980 0 40 IJAB COc1cc(NC(=O)CCc2csc3nc(-c4ccccc4)cn23)cc(OC)c1OC 16848733 XXFUZSSRXMJDDS-UHFFFAOYSA-N 437.521 4.660 0 40 IJAB COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(C)c2)C1 19234965 BSULTUGJESCVLW-GJZUVCINSA-N 429.564 4.782 0 40 IJAB Cc1cnn(CCC(=O)N2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)c1 19239975 IMZHHPPOQOEYDB-OAHLLOKOSA-N 449.477 4.666 0 40 IJAB COc1cccc(CN2CCC([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)c1 19564855 WIIBSUYCQLPQBZ-RUZDIDTESA-N 433.527 4.613 0 40 IJAB CCOc1ccc(Oc2ccccc2NC(=O)CCc2c(C)nc3ncnn3c2C)cc1 19629104 IRWXQVPKDGOKTL-UHFFFAOYSA-N 431.496 4.503 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)CCc2c[nH]c3ccccc23)n1 19689820 KSROARIXBGTGAY-DEOSSOPVSA-N 439.563 4.987 0 40 IJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20107401 YJGJEDWRCAFZNT-QFIPXVFZSA-N 442.512 4.731 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20492875 AVAGFYXUDBSSLK-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB O=C(Cc1ccccc1)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21576206 LUDLCTAWHMCBAQ-UHFFFAOYSA-N 439.515 4.576 0 40 IJAB CCOC(=O)N1CCC(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 21970721 YNKQRVJNXXGGSI-UHFFFAOYSA-N 432.605 4.657 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CNc2cccc3ccccc23)c1 24831664 KLIGURWKVXTQJG-UHFFFAOYSA-N 445.544 4.716 0 40 IJAB COP(=O)(OC)[C@@H](NC(=O)/C=C/c1ccccc1)c1nnc(Nc2ccccc2)s1 32624702 IYQAGNYMRRKNIO-KAUXGEHWSA-N 444.453 4.596 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc2c(n1)[nH]c1ccc(Br)cc12 35291044 OGMXEEXCTYTENE-UHFFFAOYSA-N 442.342 4.616 0 40 IJAB CC(C)c1cc2c(=O)[nH]c(CSCC(=O)Nc3nc4ccccc4s3)nc2s1 36360898 RVZCQRREYIROMH-UHFFFAOYSA-N 430.580 4.590 0 40 IJAB Cc1cccn2cc(-c3ccc(NC(=O)CCC(=O)c4ccc5c(c4)OCCO5)cc3)nc12 40119493 AZCYCIBXCYECIU-UHFFFAOYSA-N 441.487 4.683 0 40 IJAB O=C(NCCSCc1ccco1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 44786534 URSIBADEAOOXAV-UHFFFAOYSA-N 427.397 4.848 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2-c2nc(-c3cccc(C)c3)no2)c(OC)c1 46012106 HBXFBBJHDPGIAV-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC=CC[C@H]1c1nc3ccccc3s1)CC2 48302532 RQNSQXKYTQEQQF-MOPGFXCFSA-N 434.561 4.948 0 40 IJAB CCCCc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccccc4C)no3)c2=O)cc1 49002597 XELVUKJOCICQQP-UHFFFAOYSA-N 442.519 4.855 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@H]2C(=O)Nc1ccc(OC)c(Cl)c1 49545240 SHBFZYLUEFCJCP-KRWDZBQOSA-N 440.887 4.530 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)NCc1ccccc1 57487860 ZAXFCTOHFNYPHD-UHFFFAOYSA-N 441.965 4.509 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)N4CCCc5ccccc54)nccn3n2)cc1 67290259 HHYAVZZVTYZHIL-UHFFFAOYSA-N 444.560 4.867 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3 89694756 PLJMYRMZKNYJGW-UHFFFAOYSA-N 439.581 4.672 0 40 IJAB COc1ccc([C@@H]2SCC(O)=Nc3ncn(-c4cccc(Br)c4)c32)cc1O 95480648 UHVSHKWNNHBDKP-SFHVURJKSA-N 446.326 4.773 0 40 IJAB Cc1cnc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4oc5ccccc5c4C)CC3)o2)cn1 100156203 KFMWTAPRISELIT-CALCHBBNSA-N 431.496 4.593 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C3CCC3)c3nccs3)CC2)s1 100223498 DNARSYRBQFQWJO-FCEWJHQRSA-N 431.627 4.707 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)cc(C(=O)O)c2c1 100844627 BYZMWBPAPOOQPR-BOUXLOLZSA-N 428.488 4.834 0 40 IJAB CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118923699 HVUYZRAQHFYMES-SCQKKICUSA-N 446.584 4.603 0 40 IJAB Cc1cc(C)cc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 222379321 FXJGDKPACMEYQP-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222852704 LRIVDGFBBWUMHJ-KRWDZBQOSA-N 430.976 4.613 0 40 IJAB CN(c1ccc2sc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2c1)S(C)(=O)=O 223072424 PHRXBTXCGMKQPA-UHFFFAOYSA-N 429.350 4.856 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2Br)c1 223934013 LGTSMPSSWKTRET-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CN(Cc1cccc2ccccc12)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 224095461 XGBJHHZPNHWWAD-UHFFFAOYSA-N 430.529 4.913 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C 224112712 OWEAILRXJQURGI-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(F)cc1 224153471 VLUJHLROWPDAOV-AREMUKBSSA-N 446.566 4.843 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)c3ccccc3)c(Cl)c2)cc1 224242418 ZUJIEYMAZKZIAV-UHFFFAOYSA-N 428.941 4.750 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 225615122 UTYHGIFTVGLARL-VWLOTQADSA-N 448.994 4.885 0 40 IJAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761047 ACXLBNVBNLWEIG-HHHXNRCGSA-N 442.603 4.950 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1C 225871925 UUQBRXURUORIAK-MIDMBNTASA-N 434.561 4.720 0 40 IJAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225969951 YNUWRABPGSJVAJ-GJZGRUSLSA-N 436.000 4.671 0 40 IJAB COc1cc(/C=C/C(=O)O)cc(Br)c1OC(=O)c1cccc2ccccc12 226364598 LSJGSXREFBADHG-MDZDMXLPSA-N 427.250 4.928 0 40 IJAB CCc1c(CN2CCO[C@H](c3c(C(N)=O)sc4ccccc34)C2)c2ccccc2n1C 257252056 JTJLRARUQRWCEQ-NRFANRHFSA-N 433.577 4.628 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@]2(CC1)CN(c1cccc(Cl)c1)C(=O)O2 257335963 YMPCHYAKOLCUFC-XMMPIXPASA-N 437.927 4.772 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1C)C1CCCCC1 408626533 ZLCLZXWLLNTHSE-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3ccccc3OC)nc2-c2cccc(Cl)c2)cc1 408697590 IHDWIARLMDAKNE-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccccc2Br)cc1 408968989 FILXHVRSIZLCBG-UHFFFAOYSA-N 441.325 4.881 0 40 IJAB CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 409006381 NMCGMAVSDOERPM-UHFFFAOYSA-N 442.968 4.732 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@@H](O)c2ccc(-c3cccs3)s2)c1 585148241 TXRVPTFOMLPEID-CQSZACIVSA-N 438.368 4.711 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccccc1)S(C)(=O)=O 667199 BSAPOTTZWCQXNU-KRWDZBQOSA-N 426.563 4.631 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2ccc(OCC)c(OCC)c2)sc2c1CCCC2 718893 YIMFUIZKIKIVPP-UHFFFAOYSA-N 431.554 4.782 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc12 878598 JGDIOJCZVAGIDX-SIKLNZKXSA-N 449.620 4.762 0 40 IJAB COc1ccc(-c2ccc(SCC(=O)Nc3nc4ccccc4s3)nn2)cc1OC 1332430 FAFJUPJPFOGOJD-UHFFFAOYSA-N 438.534 4.501 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1 1357023 CGAJBCCYRMXBFF-OAQYLSRUSA-N 438.528 4.514 0 40 IJAB CN(C)c1ccc(NC(=O)[C@]2(C)CSc3ccccc3C(=O)N2Cc2ccccc2)cc1 1410585 DFVRNHWXBKEGLK-SANMLTNESA-N 445.588 4.898 0 40 IJAB CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(Cl)cc3)c(C)c2oc1=O 2140319 UFMWTNXFNDDLFA-UHFFFAOYSA-N 442.895 4.821 0 40 IJAB biogenic CCCNC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 2303859 UEYAXHBVTVPNBD-PSASIEDQSA-N 437.285 4.507 0 40 IJAB O=C(NC(=S)N1CCN(c2ccccc2F)CC1)c1sc2ccccc2c1Cl 2649085 HOIIFIFDMRGZBB-UHFFFAOYSA-N 433.961 4.531 0 40 IJAB CC(=O)c1sc(NC(=O)c2ccccc2I)nc1-c1ccccc1 3169454 HZPNLTLRRUFEKJ-UHFFFAOYSA-N 448.285 4.870 0 40 IJAB CC1=C(C)SC(=c2sc3n(c2=O)[C@H](c2ccccc2)C=C(c2ccccc2)N=3)S1 3186303 ILZZUBGVKDHEJZ-IBGZPJMESA-N 434.611 4.971 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1C 3309374 MBHNWGGJCDJQMV-UHFFFAOYSA-N 436.537 4.567 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21 8609125 OVPVUAVHFNBXBF-SFHVURJKSA-N 445.950 4.854 0 40 IJAB COc1cccc(C(=O)c2cnc3sc(C(=O)NCc4ccccc4Cl)c(C)n23)c1 9130623 FBIUDQZDVNAWJO-UHFFFAOYSA-N 439.924 4.527 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(O)cc2)cc1 9288273 PACYPQUTGBMEIU-HSZRJFAPSA-N 426.476 4.678 0 40 IJAB CCCCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)cc1 9413590 YFCSLLSSMJUOMN-SSEXGKCCSA-N 443.956 4.719 0 40 IJAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccc21 9726975 DIOXPVDNGCIWCR-DEOSSOPVSA-N 446.934 4.757 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccnn1C1CCCC1 9831900 KDXHHZYGEUYEEO-UHFFFAOYSA-N 448.552 4.629 0 40 IJAB Cc1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)n1-c1ccccc1 9865402 FCYVRMXZFWVLKS-JOCHJYFZSA-N 442.544 4.835 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cccc(F)c1 10035057 WMMMESCGZPBKPZ-UHFFFAOYSA-N 437.902 4.694 0 40 IJAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)c1OC 10060193 IBYYROGKOGXBJD-QHCPKHFHSA-N 440.503 4.981 0 40 IJAB O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 10166167 JUMRDFDMFDJYNE-KRXBUXKQSA-N 446.450 4.930 0 40 IJAB COc1cccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc3c(c2)OCO3)c1 10232995 VUTYYKLPPPVAHW-UHFFFAOYSA-N 431.469 4.918 0 40 IJAB O=C(CCCSc1ccc(NC(=O)c2cccs2)nn1)Nc1cnc2ccccc2c1 11794197 XTYZXWUJGPTDBX-UHFFFAOYSA-N 449.561 4.850 0 40 IJAB C[C@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 12867411 RNOYJOJCIVFFEG-SIBVEZHUSA-N 447.966 4.795 0 40 IJAB biogenic O=C1COc2ccc(C(=O)CSc3nnc(-c4ccccc4)c4ccccc34)cc2N1 12903061 QFKLEQNWIXQIOP-UHFFFAOYSA-N 427.485 4.603 0 40 IJAB Cc1ccccc1C(=O)N1CCC(C(=O)NCC(C)(c2ccccc2)c2ccccc2)CC1 13013367 RUHRXESEAAZJKE-UHFFFAOYSA-N 440.587 4.970 0 40 IJAB Cc1ccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498490 TTWGFZKANQOTSI-JOCHJYFZSA-N 448.571 4.571 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C[C@@H](O)COc2ccc(-c3ccccc3)cc2)c(C)c1 14115174 IAAWDBISKNXRRS-XMMPIXPASA-N 432.564 4.589 0 40 IJAB CC(C)(C)c1ccc(C2=N/C(=C\c3cccc(I)c3)C(=O)O2)cc1 15134971 XKLRBJHADMKWDH-ATVHPVEESA-N 431.273 4.933 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1 17094305 MGHHCBYIGVIULU-UHFFFAOYSA-N 425.323 4.894 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(C)=O)cc1 17094316 LVAPACJPGGPKNM-UHFFFAOYSA-N 425.337 4.598 0 40 IJAB Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@@H](c1c[nH]nc1-c1ccccc1)NC3=O 17096415 KEIJARCJBIMQOE-QGZVFWFLSA-N 429.427 4.868 0 40 IJAB CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 19502970 HOUJIMFSWJIUMS-UIOOFZCWSA-N 448.607 4.552 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CN(Cc2cnn(C3CCCCC3)c2)CCO1 19697623 KAXCKAICTCFOTB-HXUWFJFHSA-N 438.597 4.536 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nnc(C(C)(C)C)n3N)ccc21 21740733 VMCIYLPYUKLWRZ-AWEZNQCLSA-N 436.585 4.537 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)N(Cc1ccccc1)Cc1ccccc1)cn2C 22237288 RJCVBXZTTBSNIH-UHFFFAOYSA-N 426.516 4.780 0 40 IJAB C[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)c1ccc(NS(C)(=O)=O)cc1 23221360 KSWPTQOLNKOKEF-JTQLQIEISA-N 426.972 4.685 0 40 IJAB CCN(C(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl)c1ccc(F)cc1 26603926 MJAWUMMPZTUHKG-IBGZPJMESA-N 438.330 4.589 0 40 IJAB CC(C)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2)c2cc(Cl)ccc21 32104743 NRMINCZIJKZWAZ-HSZRJFAPSA-N 438.890 4.945 0 40 IJAB Cc1ccc(NC(=O)COc2ccccc2-c2noc(COc3ccccc3F)n2)cc1 33324982 ZMEPPYIISNMVBN-UHFFFAOYSA-N 433.439 4.781 0 40 IJAB CCOc1cc(C(=O)Nc2ccccc2C)cc(I)c1OCC 33667622 BCUIWJLLHLQNJT-UHFFFAOYSA-N 425.266 4.649 0 40 IJAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)ccc1Cl 33787432 FDIQNIJZEDAOES-MRVPVSSYSA-N 442.151 4.606 0 40 IJAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccccc1Cl 33795810 LHPDDIFDDICSDH-ZHACJKMWSA-N 433.364 4.744 0 40 IJAB COc1ccc(/C=C/c2nc3ccccc3c(=O)n2NC(=S)Nc2ccccc2)cc1 39377207 INSHAEPBVAHPJG-DTQAZKPQSA-N 428.517 4.516 0 40 IJAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)Nc1cc2c(cc1Cl)OCCCO2 40132070 AYGWUQCRNIYBPM-UHFFFAOYSA-N 429.879 4.624 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1F 57487541 CCGCVHTYEGWOAW-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB Cc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c(C)c1 59475293 IILGCYYRSRAROS-UHFFFAOYSA-N 426.582 4.505 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@H]3CCCN3C(=O)c3c(C)oc4c3CCCC4)n2)n1 72375472 HBNODAJIAQQHMJ-HXUWFJFHSA-N 431.540 4.990 0 40 IJAB COc1ccccc1[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2ON1c1ccccc1 102736067 LBRWZPVCECDHRK-XPWALMASSA-N 448.906 4.708 0 40 IJAB CC(=O)c1cc2c(cc1NC(=O)CC13C[C@H]4C[C@@H](CC(Br)(C4)C1)C3)OCO2 102941422 SZIWQRRYIWADKQ-RKOMNEFPSA-N 434.330 4.680 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220923577 KPEGOAAVUPTMQO-OAHLLOKOSA-N 435.471 4.841 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)c(C)c1 223068037 FGICTCHZOFSPTQ-FGZHOGPDSA-N 441.000 4.843 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccccc1 223070657 UCVNVDOPWNQDNP-SFHVURJKSA-N 434.561 4.950 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 223401480 QJXQTHXTTHNZOX-NRFANRHFSA-N 430.976 4.749 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223453641 DCQDZMIQJGURSZ-AREMUKBSSA-N 446.566 4.761 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccc(C)cc1)c1ccccc1 223545639 LIVFAIWMOMOZLX-AREMUKBSSA-N 430.548 4.800 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cc(C)cc(C)c2)cc1OC 223614566 QMCNDBBWRNUEIZ-ZHZULCJRSA-N 436.533 4.792 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSc1ccc(Cl)cc1 223704881 IPBGQKLOVXGPLH-QNGOZBTKSA-N 440.952 4.921 0 40 IJAB COC(=O)c1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1Cl 223830071 VKBSHFNHJNCOGS-UHFFFAOYSA-N 428.215 4.600 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(OC)cc1 223957291 PBMOIIJXCXUBED-HSZRJFAPSA-N 438.549 4.686 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1 224019093 GCXVCXAMAGNPMZ-AREMUKBSSA-N 444.575 4.540 0 40 IJAB CCSc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1 224043890 ZUADHMWQUYIWFV-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(C)c2)c1 224133632 FFDWBYREFREJSG-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@@H](C)C(=O)NCC(C)C)c1 224173022 ZHXJDHGQXPPGEV-NRFANRHFSA-N 438.612 4.861 0 40 IJAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 224197683 MPQWOUGSJCCFJE-BJKOFHAPSA-N 425.561 4.812 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224391977 IKYFJMQWJQFRQK-JOCHJYFZSA-N 430.951 4.888 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 224555672 HZFZKQURFCRVCU-QHCPKHFHSA-N 426.626 4.975 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)ccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751175 AERPSYHOSDBNOG-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(Br)c1 225000869 SCKKWJBTFYMKDW-UHFFFAOYSA-N 447.373 4.601 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225307225 KDDNUNIPVAABIG-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225457123 WDNARNRGNUNNCQ-IRXDYDNUSA-N 435.395 4.910 0 40 IJAB O=C(Nc1ccc(OCCCN2CCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 225577524 YQTGXXOHIJKPSR-UHFFFAOYSA-N 442.987 4.892 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCCCN3Cc3ccsc3)nn2c1C 257324217 WNSGIJNDCKZAGQ-JOCHJYFZSA-N 439.629 4.594 0 40 IJAB COc1ccc2c(CN3CCC(c4cncc(Nc5ncccc5C)n4)CC3)cn(C)c2c1 257343484 ZTEZGWQATXNDQL-UHFFFAOYSA-N 442.567 4.804 0 40 IJAB Cc1cc(OC2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)nc(C)n1 390826386 JQINCBRVOCILAX-UHFFFAOYSA-N 428.492 4.585 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl 408662907 OCFIXBVNEJVGPI-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB COc1cc(Br)cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1O 409124944 CLUMQLLZKWWGIN-GZTJUZNOSA-N 448.338 4.832 0 40 IJAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3)CC2)C1 643570501 HKPRKSSRPNBVHX-UHFFFAOYSA-N 434.624 4.965 0 40 IJAB Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)C1 1565196355 MYKJEHCWEULGCN-CBGDNZLLSA-N 445.485 4.707 0 40 IJAB O=C1C[C@H]2[C@H](CCN2Cc2cccc(C(F)(F)F)c2)N1Cc1ccc(F)cc1Cl 1565552666 RSOWETJKHCICHD-OALUTQOASA-N 426.841 4.873 0 40 IJAB O=C(CSc1ncccn1)Nc1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1 818859 YIYHWLSBUHUVKT-UHFFFAOYSA-N 444.891 4.927 0 40 IJAB CCC(=O)Oc1c(OC)cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OC 822879 OGJRQXJMWJBCBC-PDGQHHTCSA-N 437.492 4.661 0 40 IJAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3N2)cc1 998839 VWQPDIKQUFJNAA-QUCCMNQESA-N 428.458 4.824 0 40 IJAB Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccc(F)c3)C2=O)cc1 1443893 NHGNIHZRRUZUCQ-JOCHJYFZSA-N 449.457 4.639 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(Br)cc1 2621306 HZEDZZIDBXDBRJ-UHFFFAOYSA-N 447.333 4.912 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1 2693114 TWGTXFWTOKIBQC-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB Cc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3cc(Br)ccc3n2)cc1 2768942 FBEKYLPJTBCJFU-UHFFFAOYSA-N 449.352 4.945 0 40 IJAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CNc1ccc2nc(SC3CCCC3)sc2c1 5392832 VZBUWDULSRFIIS-QXUMQBBKSA-N 425.579 4.508 0 40 IJAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)cc1 8871425 CFQUDIYWAZKPOW-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H]3CC3(Cl)Cl)CC2=O)cc1 8915720 HFWXECOUGZSEPV-GJZGRUSLSA-N 430.335 4.759 0 40 IJAB O=S(=O)(Nc1ncnc2scc(-c3ccccc3)c12)c1ccc(Br)cc1 9224175 CWWWAZPDEPENHH-UHFFFAOYSA-N 446.351 4.922 0 40 IJAB CC(=O)Nc1ccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 9233481 IWCJUWHMKQRUET-LICLKQGHSA-N 431.311 4.644 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccccc1Cl)S2 9295106 ONOSLCJKUGCLMC-UXHICEINSA-N 441.988 4.844 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc4ccccc4c3)s2)c1 9368259 JWSIMTVROBFCJW-UHFFFAOYSA-N 434.546 4.983 0 40 IJAB Cc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)c2c1 9430839 RBNOBPPOYWVBOR-UHFFFAOYSA-N 434.517 4.996 0 40 IJAB C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 9540345 KXBWKHJQOUNDAT-AWXXVTGVSA-N 432.564 4.568 0 40 IJAB CC(C)c1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2)cc1 9601287 KRLIHKYEDODWQO-UHFFFAOYSA-N 444.503 4.922 0 40 IJAB COc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3c(F)cc(F)cc3c2=O)cc1 9610775 FDLKONVIFFUIFT-UHFFFAOYSA-N 435.426 4.576 0 40 IJAB O=C(NCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccc2ccccc2c1 9865752 DSSHPWUSTOFJSW-UHFFFAOYSA-N 429.545 4.586 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2F)cc1)c1cccc(Cl)c1 10434475 NIUYFNWVRWBKLF-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB O=C1Nc2ccccc2[C@]12Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12 12124513 HYHBZIOSMUDMLX-OFNKIYASSA-N 446.304 4.798 0 40 IJAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1 12617293 GILWJZSQKFNYJQ-GJZGRUSLSA-N 435.446 4.505 0 40 IJAB Cc1ccccc1N(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1 12636482 ZQUUGDPMZGHURD-LJQANCHMSA-N 442.972 4.803 0 40 IJAB O=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl)c1ccc2c(c1)CCC2 12770854 HHPUSBMWDLEGMV-UHFFFAOYSA-N 442.972 4.614 0 40 IJAB O=C(COc1c(Cl)cccc1Cl)Nn1cnc2scc(-c3ccccc3)c2c1=O 12847857 XHOXEUSKYPSBJH-UHFFFAOYSA-N 446.315 4.581 0 40 IJAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(Oc3ccccc3Cl)cc1)C2=O 12861864 LZMJNQKTSCBRJO-UHFFFAOYSA-N 441.915 4.572 0 40 IJAB COc1ccc(-c2csc3ncn(Cc4cc(=O)oc5cc(C)c(C)cc45)c(=O)c23)cc1 12993714 CXMIROSTHKAQMU-UHFFFAOYSA-N 444.512 4.905 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1ccccc1C(C)(C)C 13146190 CGHPBBGQGKZTFB-UHFFFAOYSA-N 439.943 4.986 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(Br)c1OCC 13647078 GXSPOUMKKFZXIZ-YBEGLDIGSA-N 434.261 4.730 0 40 IJAB COc1cc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(OC)cc1Cl 15970543 XLIZNDBHOCOYHZ-CQSZACIVSA-N 437.323 4.502 0 40 IJAB NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 17101121 AMKGYASHNZPVKB-BJMVGYQFSA-N 437.304 4.553 0 40 IJAB COc1ccc(OC(C)(C)C(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)cc1 19080948 NYSZTFSFWIAYEK-UHFFFAOYSA-N 428.510 4.632 0 40 IJAB Cc1cc(N2CC[C@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)nc(-c2ccccc2)n1 19702113 SOMXQVIEXUHURC-SFHVURJKSA-N 443.576 4.757 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@H]1c1cc(CCOc2cccc(F)c2)[nH]n1 19703630 YATMJGDZTIENNH-DEOSSOPVSA-N 432.499 4.558 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc2)cc1 20062818 LNVODPPARBUYDZ-UHFFFAOYSA-N 430.526 4.625 0 40 IJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20455693 ZSLQKHQDVJOQSD-HXUWFJFHSA-N 444.940 4.937 0 40 IJAB COc1ccc(C)cc1NC(=O)Cn1cnc2c(-c3ccc(Cl)cc3)csc2c1=O 23126796 JWSJVDMBVMMPAL-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB CC(=O)c1sc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(C)cc3)C2)nc1-c1ccccc1 24844826 SQHQWLMRKHUIPR-HXUWFJFHSA-N 447.560 4.812 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2-c2ccc(C)c(C)c2)cc1 28047591 GYZYGMGNZDLOIB-UHFFFAOYSA-N 436.581 4.711 0 40 IJAB Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(Br)cc1 32094978 RRFSKSZUQASPAW-MRXNPFEDSA-N 443.276 4.932 0 40 IJAB CN(Cc1c(F)cccc1Cl)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 32847844 KROQZKMESHMASC-UHFFFAOYSA-N 444.355 4.878 0 40 IJAB CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N=C2O)cc1OC 33645911 OVAPIZQLTAPRDH-MHWRWJLKSA-N 444.940 4.981 0 40 IJAB Cc1cc(C)cc(OCC(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)c1 65529535 ICPCXGVSYGGYCH-UHFFFAOYSA-N 425.479 4.757 0 40 IJAB O=C(Nc1nc2c(s1)CCC2)c1cccnc1Oc1ccc(F)cc1Br 71800739 ZMRUYCIVDRIPDU-UHFFFAOYSA-N 434.290 4.973 0 40 IJAB O=C(NCCc1ccc(F)cc1)[C@@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 72272635 PHDKLXGWICJSIX-RSXGOPAZSA-N 430.523 4.665 0 40 IJAB CCCCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccccc3Cl)CC2)cc1 72328669 FXTMKLXZLPJZEJ-UHFFFAOYSA-N 438.959 4.871 0 40 IJAB O=C(c1cccc(F)c1)N1CCC[C@@H](c2nc(N3CCCCC3)ncc2-c2cccnc2)C1 72338465 OEUXCIWVPHARLQ-OAQYLSRUSA-N 445.542 4.688 0 40 IJAB COc1ccc(Br)c(C(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)c1 77177533 LXHSZRYWUIKKAS-UHFFFAOYSA-N 448.342 4.589 0 40 IJAB Ic1ccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc1 96193796 VZLRJVVMYDNGPY-UHFFFAOYSA-N 444.257 4.871 0 40 IJAB CCCCN1C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 101452713 CFQMZJGTRPLWLR-ACESQOTJSA-N 448.950 4.598 0 40 IJAB CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O 106764201 VHDPQTKNMQKIEP-AQTBWJFISA-N 448.338 4.963 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc3ccccc23)cc1 108077401 PQDFDICUFBIUAA-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB Cc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 138170845 OIMPCCMHRHJZFD-UHFFFAOYSA-N 434.989 4.683 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220715274 MDXCAEFHFLGNMG-INIZCTEOSA-N 433.332 4.624 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cn2c3c(cc(Br)cc3c1=O)CC2 223100514 OWCRNZMPXNTQSV-UHFFFAOYSA-N 438.108 4.879 0 40 IJAB O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353602 KWJXZHTXSDYTAU-MUUNZHRXSA-N 449.554 4.711 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 223815734 NGQQNEWKLYCNRV-QFIPXVFZSA-N 428.548 4.545 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC3=CCCCC3)c2)cc1 224071864 VAQZSFBNASJUPN-UHFFFAOYSA-N 448.972 4.770 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 224393207 ZNGRBEPKQRIABX-DEOSSOPVSA-N 440.559 4.688 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224540826 ZSTLPPDRXCQVMR-DEOSSOPVSA-N 438.612 4.869 0 40 IJAB CCOC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 224935679 DTOTWENWKOUQGR-UHFFFAOYSA-N 436.744 4.714 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224965297 DZENBQRPYOOJND-XMMPIXPASA-N 440.653 4.932 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1C 225155241 LJBKYIXCLUMMLW-ZEQRLZLVSA-N 447.608 4.871 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 225243104 RYNAZQUQZNLLRK-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB O=C(N1CCC[C@H](Cc2ccc3cc[nH]c3n2)CC1)C1(c2ccccc2F)CCOCC1 257336284 YNTUEZKTVYHUMS-IBGZPJMESA-N 435.543 4.622 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1C 408556419 IIENZDIMCPBBSX-UHFFFAOYSA-N 444.597 4.557 0 40 IJAB COc1ccc(-c2nnc(CN(C)C(=O)Cc3ccc(-c4ccccc4)cc3)o2)cc1OC 408714482 RSHIURHBJWKJKE-UHFFFAOYSA-N 443.503 4.622 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1OC 408971840 QWSHRVMRFHAMAS-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB Cc1ccc2nccc(N3CCC[C@@H](c4ccc(-c5noc(C(F)(F)F)n5)cn4)C3)c2n1 585266585 IAEYEVCTGWDZFQ-OAHLLOKOSA-N 440.429 4.786 0 40 IJAB CCO[C@@]1(c2nnc(N(CC)C(C)C)n2[C@H]2C[C@H](c3cccc(Cl)c3)C2)CCOC1 1296562678 JQPCZQOIVHUFDT-LEDOBFOHSA-N 432.996 4.937 0 40 IJAB Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CN(C(=O)c3cc4ccc(F)cc4[nH]3)CCO2)n1 1848355631 YDDOUABNBUFZHH-VWLOTQADSA-N 447.485 4.954 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCc3ccccc3)cc2c1 883220 HDXAOLQBKSBZOO-UHFFFAOYSA-N 447.560 4.597 0 40 IJAB O=C(CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCCC1)c1ccccc1 930372 PSBZMDZKNCWJHE-UHFFFAOYSA-N 432.520 4.833 0 40 IJAB CCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O 2128899 XEQYOOOSWKQAAC-NRFANRHFSA-N 447.487 4.735 0 40 IJAB biogenic CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(Cl)c1 2401109 IDRSFVXOFBAIEG-HXUWFJFHSA-N 429.875 4.946 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2Cc2ccco2)cc1 2451803 UKQFZPQNYHWAFT-UHFFFAOYSA-N 440.475 4.904 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1cccc(C)c1 2965464 KSKXGTQSAFKPHW-PMACEKPBSA-N 434.565 4.760 0 40 IJAB COC(=O)c1ccc(NCN2C(=O)S/C(=C\c3c(Cl)cccc3Cl)C2=O)cc1 3193894 ZZTACNBKVIVTNW-SXGWCWSVSA-N 437.304 4.886 0 40 IJAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 3347061 JMSFQRZKPNFIOJ-UHFFFAOYSA-N 439.471 4.537 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2ncccc2c1)c1ccccc1 6101589 VNQIQBZTUBWDON-UHFFFAOYSA-N 427.489 4.722 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCCCCC3)cc12 6405594 ZHSWVNJUGWELPQ-HSZRJFAPSA-N 434.588 4.602 0 40 IJAB CCCCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 6652915 NWOJFHOOJKXFAL-UHFFFAOYSA-N 428.598 4.991 0 40 IJAB O=C(C1=NN(c2ccccc2)[C@]2(SCC(=O)N2c2ccccc2)S1)c1cccs1 8438007 GNASHUJXPMQFFB-OAQYLSRUSA-N 437.571 4.889 0 40 IJAB CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)[C@H](C)Oc1ccc(Br)cc1 8612342 YNEQGXWLMHMVCX-HNNXBMFYSA-N 444.329 4.704 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1 8707683 ACZFKVALEZQFNL-RUZDIDTESA-N 427.548 4.657 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)NCc1ccccc1Cl 8713012 YZDWIAXFCGMGSX-UHFFFAOYSA-N 444.940 4.710 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1C(=O)c1cccs1 8853257 BEDZZGNFGVTICN-UHFFFAOYSA-N 429.545 4.771 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1 9060366 KUTQGWOWJYFMIS-QHCPKHFHSA-N 426.476 4.678 0 40 IJAB O=C(Nc1ccc(-c2nc3cc(NC(=O)C(F)(F)F)ccc3s2)c(O)c1)C(F)(F)F 9065137 BRHUOTRQIRRXNC-UHFFFAOYSA-N 449.332 4.671 0 40 IJAB Cc1cc(C)n2cc(CSc3nc4ccccc4c(=O)n3-c3ccccc3Cl)nc2n1 9403809 RSBBFFKIUTYVPX-UHFFFAOYSA-N 447.951 4.991 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@@H]1c1nc2ccccc2s1 9516656 NTLPCOVFFVIALL-MRXNPFEDSA-N 427.913 4.611 0 40 IJAB O=C(CSc1nnc(-c2ccco2)o1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9546844 ZTZAKMDVAMYQNC-CYBMUJFWSA-N 442.547 4.923 0 40 IJAB C[C@H]1CCC[C@H](C)N1c1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1 9554218 VYVJPUFMJWRUMD-SFTDATJTSA-N 444.583 4.945 0 40 IJAB Cc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2OCC(=O)N2CCCC2)c1 9781845 MFYRWZMPSXKIMS-AREMUKBSSA-N 441.531 4.767 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccccc3CN(C)C)cccc2c1=O 9916965 YGHOZWDZNMBRIP-UHFFFAOYSA-N 426.516 4.760 0 40 IJAB O=C(CCSCc1cn2ccccc2n1)Nc1nnc(SCc2ccccc2)s1 12519890 RRHVNNLWGJYNGS-UHFFFAOYSA-N 441.607 4.740 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)Cc1csc(-c2ccsc2)n1)c1ccc(Cl)cc1 12603193 QKGQCJGKGFGBOU-SFHVURJKSA-N 428.970 4.707 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCc1ccc(-c2csc(C)n2)cc1 12741371 FKZOLXLCGKCQPD-DEOSSOPVSA-N 431.561 4.741 0 40 IJAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)ccc21 12788120 BCGSVZRGYXTCCP-GBVBUYCNSA-N 432.303 4.730 0 40 IJAB COc1cccc(-c2nnc(Sc3nccc(C(F)(F)F)n3)n2Cc2ccco2)c1 12923662 HODMPDDFIUQYAK-UHFFFAOYSA-N 433.415 4.555 0 40 IJAB O=C(NCc1sc2ccccc2c1Cl)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13236875 NDGQKUKNSYKODY-INIZCTEOSA-N 427.913 4.531 0 40 IJAB COc1ccc(C2=C/C(=C3/N=C(c4ccc(OC)cc4)OC3=O)c3ccccc3O2)cc1 13592139 QUUIFGVGFBUPQB-FLFQWRMESA-N 425.440 4.852 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1CCc1ccccc1 13688276 OIEKVRLBLDSOMQ-UHFFFAOYSA-N 448.588 4.899 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 13751984 VYIZNKFCAGXOQN-UHFFFAOYSA-N 433.537 4.836 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 13786594 SOBHCIWKRNGJGB-OFVILXPXSA-N 444.487 4.733 0 40 IJAB Cc1cccc(-c2nnc([C@@H](C)Sc3nc(CN4CCOCC4)nc4ccccc34)o2)c1 14142261 UUBSEIKODANMDK-QGZVFWFLSA-N 447.564 4.674 0 40 IJAB COc1ccc([C@H]2CC(=O)c3nnc4c(-c5ccc(Cl)cc5)c(C)nn4c3C2)c(OC)c1 14164765 AYCTWCXQAMGISX-OAHLLOKOSA-N 448.910 4.683 0 40 IJAB O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(Cc2c[nH]c3ccccc23)C1 15674158 XITAXHUCDKLJPY-APWZRJJASA-N 428.414 4.545 0 40 IJAB biogenic,in-vitro C/C=C/c1ccc(OCCCCn2c(CN3CCOCC3)nc3ccccc32)c(OC)c1 15922131 QTKCNNWIDIDQDR-FPYGCLRLSA-N 435.568 4.769 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(Nc4ccccc4)n4ccsc34)C2)cn1 19561846 XPJMILQWWULUQR-QGZVFWFLSA-N 433.537 4.563 0 40 IJAB COc1cccc(CN2CCC[C@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)c1 19565034 BVIJHVMBGZKGKJ-SQJMNOBHSA-N 433.527 4.613 0 40 IJAB CCOc1ccccc1Cc1ccc([C@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)nc1 19688281 VSQWDDIDRBWPCM-NRFANRHFSA-N 444.579 4.693 0 40 IJAB COc1ccc(OC)c(Nc2nnc(SCC(=O)Nc3c(C)cccc3C)s2)c1 22079422 GTMBJCOSWCBCRW-UHFFFAOYSA-N 430.555 4.647 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2ccc(C)c(Cl)c2)cc1 22277935 GKDIJBFIPVQJFH-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22427980 PRFUSQAISPRVNR-NRFANRHFSA-N 436.577 4.685 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@H](NCc1ccccc1CN1CCOCC1)c1ccccc1 23968590 IUKIWEZWIACVNX-HHHXNRCGSA-N 439.559 4.714 0 40 IJAB Cc1cccc(NC(=O)CN(C)C(=O)c2cnn(-c3ccccc3C(F)(F)F)c2C)c1C 24742454 RBPDOFGWKPFBBS-UHFFFAOYSA-N 444.457 4.527 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)[C@@H]2OCCc3ccccc32)cc1 27240789 MGKGYWJTAKZOHO-UQBPGWFLSA-N 428.532 4.690 0 40 IJAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 30866581 CZHZXTJFSNKGHP-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OCc2c(C)noc2C)cc1 31461815 XOWYDYLXONVLDK-UHFFFAOYSA-N 435.524 4.670 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(Oc3ncnc4ccsc34)cc2)c1 32853421 JHSPALMEEGYWET-UHFFFAOYSA-N 425.535 4.926 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)cc1 33087543 NYOQATJJRWOTMP-UHFFFAOYSA-N 438.553 4.727 0 40 IJAB Cc1ccc(Cn2cc(NC(=O)c3cc(C)nc4c3c(C)nn4-c3ccccc3)cn2)cc1 36616548 PWKWUGQRBDZXKY-UHFFFAOYSA-N 436.519 4.843 0 40 IJAB Cc1ccccc1NC(=O)CCn1c(=O)cc(C(F)F)c2cn(Cc3ccccc3)nc21 36621351 JGAPOGOENGMPQU-UHFFFAOYSA-N 436.462 4.521 0 40 IJAB Cc1cc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc(C)c1Br 44874927 WGVQUULIEZBWHB-UHFFFAOYSA-N 445.401 4.747 0 40 IJAB CCSc1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 44884602 OEADTSYMDIGTFI-UHFFFAOYSA-N 426.563 4.879 0 40 IJAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)[C@H](C)C4)nc23)c1 48987284 YQCCLEFUWWWTGA-GOSISDBHSA-N 430.577 4.984 0 40 IJAB CC(=O)N/C(=C/c1ccccc1)C(=O)O[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 57322579 KGRSPDOWHRHVCX-NJXRFNICSA-N 442.515 4.704 0 40 IJAB Cc1ccc(C)n1C1CCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)CC1 58113779 ATSSUGVTVBTMCW-UHFFFAOYSA-N 430.961 4.764 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccn(-c3ccc(F)cc3)c2)C1)C1CCC1 72330593 FXDUFJUKFZXYSZ-NVQXNPDNSA-N 446.570 4.881 0 40 IJAB O=S(=O)(c1ccccc1Br)N(CCc1cccs1)Cc1ccoc1 90748762 RONRAOOSDSXVOB-UHFFFAOYSA-N 426.357 4.537 0 40 IJAB CCCOc1c(Br)cc(C(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)cc1OC 95448285 YPHKHDFSAWOJEE-INIZCTEOSA-N 436.350 4.564 0 40 IJAB CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SCC(=O)C(=O)O)[C@@H](O)CCCC(=O)O 95869664 IBQMGZLNUJDKJY-OWCFYQSTSA-N 438.586 4.553 0 40 IJAB CCCOc1ccc(/C=C/C(=O)Nc2cccc(I)c2)cc1OC 137597784 JHIXKQRJYIJFGC-CSKARUKUSA-N 437.277 4.741 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 138708286 VBZGEIKKVKGGPZ-IRXDYDNUSA-N 429.303 4.502 0 40 IJAB Cc1c(C(=O)Nc2ccc(CSc3ccccc3)cc2)cccc1N(C)S(C)(=O)=O 222431012 QDWJMZKRYIQVFY-UHFFFAOYSA-N 440.590 4.935 0 40 IJAB COc1cccc(-c2noc(CN(C)C(=O)CCCSc3ccc(Cl)cc3)n2)c1 222697259 OIKUCMRYYJPQOQ-UHFFFAOYSA-N 431.945 4.930 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1cccc2ccccc12 222844901 LTNIKHAMHYWMKM-UHFFFAOYSA-N 444.556 4.736 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 223066858 GOQPIUHXYPTAKV-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 223128128 OUYSHAOGDLVSDU-DLBZAZTESA-N 434.552 4.530 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1Cc1ccco1 223359627 SBSQMOSQFMECQE-LEWJYISDSA-N 435.940 4.686 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 223433988 KUKLTTPEOQJATN-JOCHJYFZSA-N 428.548 4.543 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 223652460 WRTSXQLJMPTHFG-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)cc2)cc1 223987225 CHWXEZWYIBZPPV-GOSISDBHSA-N 438.549 4.604 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 224104790 DAQVTWJVXRRYCP-IBGZPJMESA-N 442.600 4.578 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Cl)cc1 224460304 UIYHCQHPIOOLKX-NYVOZVTQSA-N 438.984 4.893 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2CC)cc1C 225172514 GXQFWALAHUPXKR-PKTZIBPZSA-N 433.581 4.737 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 225243174 RYNAZQUQZNLLRK-OALUTQOASA-N 430.589 4.699 0 40 IJAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CCc1nc(-c2ccc(F)cc2)no1 225872660 FCJXRSVGVKVDML-GFCCVEGCSA-N 430.277 4.549 0 40 IJAB COc1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991339 SEGVCRCVVWRLSB-UHFFFAOYSA-N 442.482 4.832 0 40 IJAB CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2c(C)cccc2C)CC1 231428874 NMSHEFVXZXRWGX-UHFFFAOYSA-N 430.614 4.645 0 40 IJAB O=C(O)/C(=C/c1cc(Br)cc(Cl)c1O)Sc1nc2ccccc2[nH]1 408631681 AITHIQCSPYDPCM-MLPAPPSSSA-N 425.691 4.902 0 40 IJAB CC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@@H]3C2=O)cc1 408918924 QRFJBTGBRQWUOX-ZQFKLAOWSA-N 427.887 4.636 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2cccc(C)c2)C1=O 409014114 OXSONKPADJJZCF-UOEVCUDDSA-N 425.506 4.562 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(Cl)cc2)cc1 409026485 QLFAIYDIEQPMQJ-UHFFFAOYSA-N 434.989 4.683 0 40 IJAB CCc1s/c(=N\C(=O)c2ccccc2I)n(C)c1-c1ccccc1 409197362 CTPNNHMJWRFVGC-VZCXRCSSSA-N 448.329 4.662 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCO[C@@H](c4ccc(F)cc4F)C3)c3c(C)noc3n2)cc1 548314418 LYRICKSNZWIBLZ-JOCHJYFZSA-N 449.457 4.999 0 40 IJAB COC(=O)c1cnc(N2CCC[C@H]2COc2ccccc2F)nc1CCc1ccccc1C 585266517 BTYXHNNKZOMZCO-FQEVSTJZSA-N 449.526 4.544 0 40 IJAB O=C(N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)c1c[nH]nc1-c1ccccc1Cl 622372968 AJJIFOCSNGTYII-INIZCTEOSA-N 448.876 4.753 0 40 IJAB Cc1nc(CN2CCC3(CC2)C[C@H](Cc2ccc(F)cc2)N(CC(C)C)C3=O)cs1 1615156868 MTZOCHDDWRQJNG-QFIPXVFZSA-N 429.605 4.672 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 804642 IPMUTHOLHCJIAG-UHFFFAOYSA-N 447.944 4.586 0 40 IJAB O=C1S/C(=C/c2ccccc2)C(=O)N1C[C@@H](O)Cn1c2ccccc2c2ccccc21 974961 JJTLVOAJHVEQNZ-TTXZLZEXSA-N 428.513 4.892 0 40 IJAB CCOC(=O)[C@H]1CCCN(c2c3c(nc4cc(-c5ccc(Cl)cc5)nn24)CCCC3)C1 1341511 VTRHERBUPYJVDY-KRWDZBQOSA-N 438.959 4.708 0 40 IJAB Cc1ccsc1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1csnn1)c1ccccc1 1357072 LVHUWBOUXNHSPF-LJQANCHMSA-N 440.594 4.745 0 40 IJAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2420778 TUCIOZXOPFXYTB-HXUWFJFHSA-N 447.516 4.800 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccccc1Cl 2691095 IVYYHSVPOFUISS-UHFFFAOYSA-N 439.920 4.545 0 40 IJAB CCCc1cc(=O)n2c(C(=O)Nc3cccc(C)c3)c(C(=O)Nc3ccccc3)sc2n1 2887902 RVNCTZDVNRQZOD-UHFFFAOYSA-N 446.532 4.522 0 40 IJAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 3062929 LZKZQEPVGVYEPX-YCIYHOANSA-N 444.328 4.585 0 40 IJAB biogenic O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1 8736210 XRXOWWTYZZIILE-PXNSSMCTSA-N 434.565 4.904 0 40 IJAB COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@@](O)(C(F)(F)F)C2)cc1OC 8753851 BHQLXJBASVDSSO-FQEVSTJZSA-N 449.454 4.693 0 40 IJAB O=C(/C=C/c1ccccc1Cl)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 8869376 OWYDQCGXIHFGJT-IWGBCORSSA-N 439.964 4.722 0 40 IJAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2ccc(Cl)c(Cl)c2)N3)C1 8921647 GCJRJHWQKTYBBW-HNNXBMFYSA-N 426.325 4.998 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc(-c2ccccc2)c1C 9113237 QDRDUMQRWOOWSV-UHFFFAOYSA-N 438.505 4.788 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](NCc2ccc(N3CCCC3=O)cc2)c2ccccc2)c1 9516068 DACFGUSXZCEOQX-SANMLTNESA-N 427.548 4.900 0 40 IJAB O=C(NCc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1 9553875 JYCYKAUQTZTGCN-FQEVSTJZSA-N 434.923 4.588 0 40 IJAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCS[C@H]1c1ccccc1F 9602827 MESDQROSSKKVIQ-KRWDZBQOSA-N 432.571 4.787 0 40 IJAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O 9727629 FACIARVAVSRNBK-DEOSSOPVSA-N 436.895 4.622 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccnc1 9727999 BCAIVQHPOWVRKA-UHFFFAOYSA-N 437.475 4.647 0 40 IJAB COc1cn(CC(=O)Nc2ccc(Cl)cc2)c(CSc2ccc(F)cc2)cc1=O 10255065 OTUVBRSWCOMHGF-UHFFFAOYSA-N 432.904 4.580 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccc2Cl)c1 12736314 JSEQIWVNSDHTLL-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1ccc([C@H]2[C@H](C(=O)NCCC(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC 12766922 JHAPTVLKEOWTNI-BWKNWUBXSA-N 438.568 4.659 0 40 IJAB CC(C)CCC[C@@H](C)NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1 12806448 KTLXTQXTACJGHZ-CYBMUJFWSA-N 425.396 4.657 0 40 IJAB Cc1csc(N(C(=O)CSc2nnc(Cc3ccccc3)n2C)c2ccccc2)n1 12858314 UMKLRKMIODVNJL-UHFFFAOYSA-N 435.578 4.628 0 40 IJAB Cc1cc2nc(Oc3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)c3ccccc3n2n1 13063086 BOXWQHBDAQCZEG-UHFFFAOYSA-N 444.516 4.808 0 40 IJAB C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC1CC(C)(C)NC(C)(C)C1 13556688 OABWABMZPYYJRI-QGZVFWFLSA-N 448.563 4.653 0 40 IJAB biogenic Cc1c(C)n(-c2ccc(Br)cn2)c2ncn3nc(-c4ccc(F)cc4)nc3c12 13734763 SIEHUDRJHYXEBR-UHFFFAOYSA-N 437.276 4.649 0 40 IJAB CCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 14663605 ROGFJZMJIIFIAZ-UHFFFAOYSA-N 449.016 4.813 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)COC(=O)COc1cc(C)c(Cl)cc1C(C)C 15280005 DBBTUQNQTSWYLT-UHFFFAOYSA-N 447.915 4.509 0 40 IJAB Cc1ccc(OCc2nc(C)c(C(=O)N3CCN(Cc4ccccc4C)CC3)s2)cc1 18110784 ZUPLEAVAHSNQSJ-UHFFFAOYSA-N 435.593 4.605 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4cc(C5CC5)on4)C3)noc2n1 19521987 PLAKSFZRRWFWCP-GFCCVEGCSA-N 434.418 4.689 0 40 IJAB CCn1cc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 19524759 KEPPBOCTQJOAGO-DQEYMECFSA-N 434.580 4.662 0 40 IJAB COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 19568934 XJPMIMWIIYHBCB-NLFFAJNJSA-N 433.527 4.613 0 40 IJAB COc1cccc(-c2ccc([C@@H]3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)nc2)c1 19693594 RKIUGDUJHDBCHA-SANMLTNESA-N 441.531 4.771 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1 19700456 ICQMRKGEWVVXPH-UHFFFAOYSA-N 444.550 4.633 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20453092 GHNFLAVUIJURRV-QFIPXVFZSA-N 440.540 4.597 0 40 IJAB CC(C)COc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)c1 20611622 AJIFOGDHGSWDBR-UHFFFAOYSA-N 433.346 4.573 0 40 IJAB CCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)cc1 21579802 OUJDNYYWCGPVAT-UHFFFAOYSA-N 443.975 4.830 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 22427801 HWSRAKBZADVNSL-UHFFFAOYSA-N 426.563 4.633 0 40 IJAB CCCc1ccc(N(Cc2nnc3n2CCCCC3)S(=O)(=O)c2ccc(C)cc2)cc1 27526251 JENCACSWZTZQDM-UHFFFAOYSA-N 438.597 4.661 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1 27830988 OJCCQGPKKGYATD-UHFFFAOYSA-N 427.309 4.607 0 40 IJAB CCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(Br)cc1 32828814 YUDAHZNMOUWUEQ-UHFFFAOYSA-N 428.282 4.797 0 40 IJAB CC(C)NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 35897807 YXMIWLIDRUYDAM-OWCLPIDISA-N 446.613 4.643 0 40 IJAB Cc1ccn(-c2ccc(NC(=O)c3cc(-c4cccs4)nc4c3c(C)nn4C)cc2)n1 36616467 JIQFDAVTEZLZRZ-UHFFFAOYSA-N 428.521 4.752 0 40 IJAB Cn1ccnc1COc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 40119392 VLUDXCXXGXPRHB-UHFFFAOYSA-N 429.505 4.628 0 40 IJAB COc1ccccc1-c1csc(-c2nnn(-c3ccc(Br)cc3F)c2N)n1 49001841 UBYFFDYHEKONLP-UHFFFAOYSA-N 446.305 4.550 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccsc2c1=O 57426296 UKQQOXPTJOMICC-UHFFFAOYSA-N 425.938 4.637 0 40 IJAB Cc1cc(C)n(-c2ccc(CNC(=O)c3[nH]c4c(c3C)C(=O)CCC4)c(C(F)(F)F)c2)n1 63332315 DEASMNYZFMKKLT-UHFFFAOYSA-N 444.457 4.593 0 40 IJAB O=C(O)c1ccc2c(c1)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21 64633833 HLRKQIBTEHWNND-UHFFFAOYSA-N 445.210 4.671 0 40 IJAB in-vitro CCc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1 67260959 OSIPDZGOAFISQJ-UHFFFAOYSA-N 442.563 4.555 0 40 IJAB CC(=O)Nc1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc1 67898593 ZZERQYUICGMEPA-NRFANRHFSA-N 444.457 4.627 0 40 IJAB biogenic,in-vitro COc1ccc2[nH]c(CN3CCC(n4c(=O)oc5ccc(Cl)cc54)CC3)c(C)c2c1 72347911 BBZQKQJEOHBHNO-UHFFFAOYSA-N 425.916 4.883 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@H](c3cc(-c4ccc(OC)cc4)cc(C)n3)C2)s1 72370026 HKOGMNWUQRIBCU-SFHVURJKSA-N 436.581 4.892 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)C[C@@H](C)n4cccn4)C3)noc2n1 72390255 FCCMXIQGTGYCCH-HUUCEWRRSA-N 449.477 4.919 0 40 IJAB COc1ccc2oc([C@@H](C)NC(=O)N3CCO[C@H](c4ccc(F)c(F)c4)C3)c(C)c2c1 78605402 GOYXUYISJTYMJY-SZNDQCEHSA-N 430.451 4.872 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1 91695153 QCBAQDKQGAQHID-UHFFFAOYSA-N 433.261 4.757 0 40 IJAB O=c1[nH]c(CN2CCN(c3cccc(Cl)c3)CC2)nc2scc(-c3cccs3)c12 95949724 ROOYEORHIDCFTL-UHFFFAOYSA-N 442.997 4.689 0 40 IJAB O=C(C1[C@H]2CCCC[C@H]12)N1CCc2nc(-c3ccncc3)nc(Oc3ccc(F)cc3)c2C1 100744778 OQBUHISLWBRKTB-PMACEKPBSA-N 444.510 4.791 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](C)[C@H](C(C)=O)[C@@]4(C)C[C@@H](OC(C)=O)[C@@H]32)C1 118918256 MUKWHGGWGASXHY-RXPYSHGYSA-N 432.601 4.954 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCCC1=CCCCC1)c1ccc(Cl)c(Cl)c1 222381410 IRDQVYWBXSWGHV-UHFFFAOYSA-N 433.401 4.546 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223343795 PHAXVAVNGRPNEQ-SANMLTNESA-N 430.548 4.882 0 40 IJAB Cc1ccccc1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224643239 BKDULCMEFIODKW-UHFFFAOYSA-N 430.614 4.906 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224660693 MFBOMYWAUPTJFB-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)ccc21 225111141 HRLYGCAPAMLOEB-UHFFFAOYSA-N 447.963 4.726 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225125124 LBBRLQTUDLXYPS-JOCHJYFZSA-N 445.003 4.978 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 225193206 JYCPECZCOZQFQA-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 225206536 KIOXUTVZUNDSQO-HKUYNNGSSA-N 430.976 4.668 0 40 IJAB S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(C2Cc3ccccc3C2)CC1 225210643 QESFFDISWUBYJA-UHFFFAOYSA-N 429.589 4.961 0 40 IJAB COc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225651669 BGNYXSMAOQUGHC-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1C 225675565 UATJWRPNNGALIS-IBGZPJMESA-N 430.976 4.525 0 40 IJAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1ccc(Cl)c(Cl)c1 225739722 LEWSQVGURWEBEO-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225937009 IWXQYYIHTRIURE-UHFFFAOYSA-N 436.577 4.695 0 40 IJAB CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1 225958024 WYJJEWILPLUUND-LJQANCHMSA-N 438.645 4.751 0 40 IJAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc3c(c2)CC(C)(C)O3)c1 257214130 CKRMOAAPVUQOAB-UHFFFAOYSA-N 445.515 4.803 0 40 IJAB NC(=O)C[C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)CC[C@@H]1Oc1ccc(Cl)cc1 257299599 RQSYXOYUPXLYEE-LIRRHRJNSA-N 447.318 4.525 0 40 IJAB CCOC(=O)Cn1c(C)c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c2ccccc21 408635330 ZINANOURTPWONJ-NDENLUEZSA-N 436.489 4.872 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(C)cc2C)cc1 409332553 HEKTYRXBTSAKJL-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB COCc1c(C(=O)N(CCN(C)C)Cc2ccc(Br)cc2)oc2ccccc12 511046535 RVARQZXDOCJJQY-UHFFFAOYSA-N 445.357 4.546 0 40 IJAB O=C(N1CCC[C@](O)(COc2ccc(F)cc2)CC1)C1(c2ccc(F)cc2)CCCC1 2037912681 UNKNPBIHQVYZDR-XMMPIXPASA-N 429.507 4.599 0 40 IJAB CC(=O)Nc1cccc(O[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1 836596 CADABTFMNRRMQO-ZGKFYVQTSA-N 427.715 4.550 0 40 IJAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 873163 YVIIDDRMTZRWIQ-UHFFFAOYSA-N 433.940 4.742 0 40 IJAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 906797 MMEZPVUCKJEFDF-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc4ccccc34)C2)cc1Cl 1363715 HUMSNNWTPOVJEG-GOSISDBHSA-N 442.968 4.841 0 40 IJAB CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2406321 XXBDBVVWEIRXMO-HTAPYJJXSA-N 435.545 4.856 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCCc2ccccc21 2636526 QFDLWEMWTVWTEM-UHFFFAOYSA-N 430.533 4.658 0 40 IJAB COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)c2ccccc2n1 2699493 FIJXJAFFJVPSBQ-UHFFFAOYSA-N 429.501 4.814 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3N3CCOCC3)sc2Cl)cc1 3192861 RDGNNVYFMGWJLC-UHFFFAOYSA-N 449.985 4.518 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1 3282603 RIPKIWNEJVCXMJ-UHFFFAOYSA-N 443.478 4.822 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 8433411 MTAUSXGYJQPZEV-XMMPIXPASA-N 444.556 4.802 0 40 IJAB Cc1ccccc1OCc1n[nH]c(SCC(=O)N[C@H](C)c2cccc3ccccc23)n1 8723732 GMKVVSIZVCSBND-QGZVFWFLSA-N 432.549 4.815 0 40 IJAB CCOc1cccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 8845717 WZYZAVOCOFEUAZ-VWLOTQADSA-N 440.503 4.630 0 40 IJAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3c(C)cccc3C)cs2)cc1 8851570 AWGPBYDFGRDDJK-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB C[C@H](NC(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)c1ccc(F)cc1 9126809 SNSJPPVOGQRSSE-LBPRGKRZSA-N 434.334 4.948 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1 9464992 KYQFTFAWZQRYGI-HSZRJFAPSA-N 435.911 4.776 0 40 IJAB CC[C@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccccc1 9469570 XHXPPOJXYYACHC-PMACEKPBSA-N 441.645 4.525 0 40 IJAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4cccc5ccccc45)C3=O)ccc2c1 9497066 XSDFWDRDJKWBNA-MHZLTWQESA-N 438.483 4.652 0 40 IJAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 9540048 AGYXCUTTYQZSFK-DEOSSOPVSA-N 443.503 4.541 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 9577495 MRSILSCBZRFJFL-LJQANCHMSA-N 427.500 4.976 0 40 IJAB biogenic CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1 9632890 HJINGWRFXVLRHZ-UHFFFAOYSA-N 443.459 4.557 0 40 IJAB Cc1cc2nc(C)c(CCC(=O)N3CCC(c4nc5ccccc5s4)CC3)c(C)n2n1 9832024 KSJWPIVPMRZPPN-UHFFFAOYSA-N 433.581 4.603 0 40 IJAB CC(C)c1ccc(N(C(=O)c2cccc(Br)c2)[C@@H]2C=CS(=O)(=O)C2)cc1 9833950 UDXKSTFMVVBMNF-LJQANCHMSA-N 434.355 4.530 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(SCc2nc(-c3ccc(C(C)C)cc3)no2)nc1 10865351 GPSJMYKYTZTWPL-UHFFFAOYSA-N 446.598 4.578 0 40 IJAB CC(C)CCn1c(SCC(=O)N[C@@H](C)CCc2ccccc2)nc2ccccc2c1=O 11828891 GJIIBTWVGZAQJX-IBGZPJMESA-N 437.609 4.672 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCN1C[C@H](C)O[C@H](C)C1 12625232 GJFRGKIRGOOJGG-HDICACEKSA-N 444.597 4.646 0 40 IJAB O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12977783 DDBOKRGXPRNPGG-SJAGGWKPSA-N 449.364 4.734 0 40 IJAB Cc1cc(C(=O)COC(=O)c2cccnc2Nc2ccccc2F)c(C)n1CC(F)(F)F 13128725 ONWMGMXZLUKCQA-UHFFFAOYSA-N 449.404 4.985 0 40 IJAB CN(C)[C@@H](CNc1nc(CN2CCCCC2)nc2sc3c(c12)CCC3)c1ccccc1 13137401 LHWKSJDFYFPPKI-FQEVSTJZSA-N 435.641 4.881 0 40 IJAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(F)c(Cl)c1 13141123 IXYZYNBYOGYASV-UHFFFAOYSA-N 439.221 4.925 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(C)cc1 13512444 XNLFSAVJWLLJCP-UHFFFAOYSA-N 434.521 4.884 0 40 IJAB O=c1n(Cc2ccccc2Cl)c2sc3c(c2c2nc(-c4cccnc4)nn12)CCCC3 13731357 JJWNKOYWDWYHGS-UHFFFAOYSA-N 447.951 4.748 0 40 IJAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)cc1OC 16047472 KJEKUSVZEPAQEM-UHFFFAOYSA-N 446.916 4.639 0 40 IJAB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1Br 16226654 COCAYNYDHOVEPK-RUDMXATFSA-N 425.735 4.638 0 40 IJAB CCOc1cc(CN[C@@H](CC)CO)cc(Br)c1OCc1ccccc1Cl 16611378 OARNUIAHYZHDAT-INIZCTEOSA-N 442.781 4.941 0 40 IJAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1C[C@H]1CCCO1 16753284 YJYDBNMPKNIQRF-LRTDBIEQSA-N 444.318 4.813 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)ccc1C 17095616 FJVOCVOWUVQEIZ-UHFFFAOYSA-N 427.751 4.855 0 40 IJAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCc1ccc(-c4ccc(Cl)cc4)o1)(C3)C2 18178080 XHNJURPMCLGGBC-UPFYTXMWSA-N 426.944 4.691 0 40 IJAB CN(CC(=O)N1CCC[C@H]1c1ccc(Cc2ccc(F)cc2)cn1)Cc1ccccc1F 19688488 KEDAOYBKWBCSEM-VWLOTQADSA-N 435.518 4.746 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 21622772 SZEOHRFSYLSDGL-HSZRJFAPSA-N 442.515 4.588 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 22043974 ONMXONYIUPWOFT-FQEVSTJZSA-N 440.544 4.556 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)ccc2C)c2ccccc2)cc1 22315089 QHGCCVUHTWKROV-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB Cc1ccc(OCC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 28295306 PIKMDPJDGCIQNC-MHZLTWQESA-N 444.619 4.840 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)[C@@H]2CCc3ccccc32)cc1 29486104 HZZCHVXMZSQLGM-XMMPIXPASA-N 429.520 4.505 0 40 IJAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCO[C@@H](c4ccc(F)cc4)C3)c12 30230750 UFWQUBWQNOOABS-OAQYLSRUSA-N 435.430 4.690 0 40 IJAB O=C(CCCn1c(=O)oc2ccccc21)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 32721803 RRLWZUZWSQRLNI-QYVVGCJJSA-N 438.527 4.788 0 40 IJAB CCN(Cc1ccc2c(c1)OCCO2)Cn1nc(Nc2ccccc2F)sc1=S 32932591 IGWCPIBLXRQVHB-UHFFFAOYSA-N 432.546 4.808 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3cccc(C)c3)cc2c1C 36620887 BRFQMXZREOMUOZ-FQEVSTJZSA-N 427.522 4.752 0 40 IJAB CN(Cc1ccccc1NC(=O)CCCn1cnc2ccccc2c1=O)C1CCCCC1 40040629 SOQJUQXJXINAJX-UHFFFAOYSA-N 432.568 4.580 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)c1cc(C)sc1C 40080846 UICAZWJDBOTUSS-ACJLOTCBSA-N 425.019 4.747 0 40 IJAB COc1ccc(CCn2ccc3c(cnc4c(-c5ccc(Cl)cc5)cnn43)c2=O)cc1 40397265 KNAJSBKIIIZWOH-UHFFFAOYSA-N 430.895 4.616 0 40 IJAB O=C(CCC(=O)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3)c1ccc(Cl)s1 69947749 ZHWHARYWNCYRAO-UHFFFAOYSA-N 445.968 4.990 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3cc(-c4ccncc4)nn3C)cc(-c3ccccc3)nc21 72300847 FOSNMWWGDTZATF-UHFFFAOYSA-N 437.507 4.727 0 40 IJAB CC[C@]1(C)CCCN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)C1 72304371 HKBGKNRWSIXNFC-HSZRJFAPSA-N 425.529 4.840 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC[C@H](c2ccc(Nc3nc(C)cc(C)n3)cn2)C1 72353438 NELPVUKZZAUWKI-IBGZPJMESA-N 431.540 4.569 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H]1c1cc(Nc2ncccc2C)cc(C)n1 72372612 QVFDAGXMUINUPV-JOCHJYFZSA-N 446.551 4.897 0 40 IJAB O=C(Cn1ccc2ccc(OCc3ccccc3)cc21)NC[C@@H]1CCCN2CCCC[C@H]12 79191853 KXKYRAQIFPOUNP-UKILVPOCSA-N 431.580 4.601 0 40 IJAB biogenic O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)c1ccc(OC(F)(F)F)cc1 90607147 NQQBEALUIJLBIH-UHFFFAOYSA-N 430.430 4.889 0 40 IJAB CC(C)(C)c1cc2nccc([C@H]3CC[C@H](CNC(=O)CCCc4ccccn4)CC3)n2n1 100159452 ROTACSUVTKCLDF-BGYRXZFFSA-N 433.600 4.835 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 118914392 QVZULXNXCIFMTL-IXCVKQQLSA-N 430.629 4.973 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)c3cc(C)ccc3C)c2)cc1 222548260 JJAYUAASKAXGQK-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223827031 UPXLIXUVZGJZIF-INIZCTEOSA-N 449.378 4.848 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c(C)c1 224575377 YEEORSPLLJYUBC-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 224619787 ZIYWMYHVRCXGQY-NRFANRHFSA-N 430.976 4.607 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN([C@H](C)C(=O)c4ccc(F)cc4)C3)cc2n1 253376681 UQSWUVNDHGSQJA-UKRRQHHQSA-N 434.437 4.510 0 40 IJAB O=C(N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1)C1(c2cccc(F)c2)CCCC1 257277452 NYARBYSTFLKWEG-NRFANRHFSA-N 432.539 4.903 0 40 IJAB O=C(O)CN(Cc1c(F)cccc1Cl)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257340645 ZHAMQVTVYXJAFI-UHFFFAOYSA-N 445.849 4.924 0 40 IJAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408597646 ZVICIYIYMWTXSF-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408601699 BIRFYVDGYUDMEU-BVZFJXPGSA-N 434.561 4.805 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccccc1Cl 408679399 WMHXGSZGDGOMIT-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1cccc2c(C(=O)NC[C@@H]3CCCO3)cc(-c3ccc(Br)cc3)nc12 408685454 QSEATQNGQZVLKX-KRWDZBQOSA-N 425.326 4.882 0 40 IJAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408686275 RHDIFYROKFBQOQ-MJGOQNOKSA-N 443.330 4.892 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1 408907142 LHPJZHBHACUISA-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 409215011 ZDBDEMAUJGRZQG-DKNZLLBESA-N 443.496 4.783 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C 409351977 VGGJCTZJKKGJNI-UHFFFAOYSA-N 428.901 4.621 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(C)c2)cc1 409381827 JXYLOFQRYSLZPN-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CCOc1ccc([C@H](CNC(=O)c2cc(C(C)C)[nH]n2)c2c[nH]c3ccccc23)cc1OC 514573559 VVHJNQXUIGQTDJ-IBGZPJMESA-N 446.551 4.984 0 40 IJAB CNC(=O)C1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C)cc2)CC3)CC1 641904520 LLRYNTIOROHIIJ-FXBPSFAMSA-N 439.559 4.628 0 40 IJAB O[C@H]1CCN(Cc2cc3ccccc3s2)CCCCCc2cc(F)ccc2OC[C@H]1O 1615162619 ZURMXYHFCDGRFS-XZOQPEGZSA-N 443.584 4.760 0 40 IJAB COc1ccc2cc(CN(CCc3ccccc3)C(=O)c3ccccc3F)c(=O)[nH]c2c1 1366720 REZFVRMVVYVFHZ-UHFFFAOYSA-N 430.479 4.561 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)NC2CCCCC2)c1C 1434658 BOLMITHWMNDGML-UHFFFAOYSA-N 428.554 4.856 0 40 IJAB O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F 2170904 NGTIEWIQHNSNLQ-UHFFFAOYSA-N 428.410 4.767 0 40 IJAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2346566 JZZOBGOUKTWJQT-UHFFFAOYSA-N 426.489 4.700 0 40 IJAB COc1ccc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc3c2=O)cc1OC 2691619 VWYGSWGQCSBXDD-UHFFFAOYSA-N 433.891 4.951 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 3229004 KOZSHWWLFYRVSX-UHFFFAOYSA-N 449.507 4.573 0 40 IJAB O=C(COC(=O)c1ccc(Br)o1)Nc1ccccc1Sc1ccccc1 3241877 BLDRULQBUMWSNF-UHFFFAOYSA-N 432.295 4.989 0 40 IJAB COC(=O)c1c(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)sc2c1CCC2 3352764 KYGOSDMHTDJFRH-UHFFFAOYSA-N 434.561 4.664 0 40 IJAB Cc1ccc(-n2nc(C)c3c(C(=O)NC4=NCCS4)cc(-c4ccccc4)nc32)cc1 3369792 DHEMTEUGCPDADC-UHFFFAOYSA-N 427.533 4.537 0 40 IJAB CCCCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N(CC)CC 4161344 HFBOIKOTSGMETQ-UHFFFAOYSA-N 426.586 4.771 0 40 IJAB O=C(C1=NN(c2ccccc2)[C@@]2(SCC(=O)N2c2ccccc2)S1)c1cccs1 8438005 GNASHUJXPMQFFB-NRFANRHFSA-N 437.571 4.889 0 40 IJAB Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCC(=O)C(C)(C)C)cc1 8751313 YVIYGZLTYSHACQ-WOJGMQOQSA-N 436.533 4.816 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)COc1ccccc1C(=O)Nc1ccccc1 8755452 QKNCIHQRJDQLQR-UHFFFAOYSA-N 431.517 4.586 0 40 IJAB CN(C)CCCN(C(=O)c1cccc(Br)c1)c1nc2c(F)cccc2s1 9151909 LYJMNCPBEXLZPS-UHFFFAOYSA-N 436.350 4.796 0 40 IJAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C(C)C)c(C)c1 9289846 LBAAVJWKUHFNJZ-HNNXBMFYSA-N 431.587 4.631 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9293321 DAGBMANEPOBDFA-NRFANRHFSA-N 432.863 4.595 0 40 IJAB CCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409119 MRMCHFNYEXYBPS-RUZDIDTESA-N 449.551 4.931 0 40 IJAB C[C@@H]1C[C@H](Sc2nnc(-c3ccccc3Br)n2Cc2ccccc2)C(=O)O1 9460276 AXQNEQICQSWDJY-DYVFJYSZSA-N 444.354 4.552 0 40 IJAB CC(C)Cn1nc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c2ccccc2c1=O 9462950 FGJBFCATEKIHBV-IBGZPJMESA-N 432.549 4.640 0 40 IJAB COC[C@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1 9491546 DUUUBRNEFHOZIL-KRWDZBQOSA-N 444.645 4.991 0 40 IJAB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1 9599630 BCYSTYKTIILZSO-UHFFFAOYSA-N 448.588 4.879 0 40 IJAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 9634098 KYRNCDARCSGZDQ-KGLIPLIRSA-N 433.913 4.851 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nc3ccccc3c2=O)cc1 9665324 JMWUETKRJBZHAS-GOSISDBHSA-N 443.572 4.918 0 40 IJAB COc1ccc(OCc2nnc(SC[C@@H]3CCCCO3)n2-c2ccccc2F)cc1 9670883 SRYLYPABGHPXFO-SFHVURJKSA-N 429.517 4.655 0 40 IJAB CC1CCN(c2ccc(NC(=O)CSc3nnc(NCc4ccco4)s3)cc2)CC1 9847699 QIIRHEHXORMJHK-UHFFFAOYSA-N 443.598 4.710 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccccc2I)cc1OCC 10040529 HUZVDZMEIAIUFG-UHFFFAOYSA-N 425.266 4.731 0 40 IJAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)CC1=O 10462091 QCAPGRCXKBTNQY-OAHLLOKOSA-N 448.350 4.833 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCc2ccccc2C1 12105328 XEVPCOOUKYOAEJ-UHFFFAOYSA-N 440.572 4.535 0 40 IJAB Cc1sc2nc(C(C)C)n([C@@H]3CCCN(C(=O)Cc4ccccc4F)C3)c(=O)c2c1C 12184155 FVVSKSDFZSMDPS-GOSISDBHSA-N 441.572 4.744 0 40 IJAB COc1cccc(-n2c(C)nc3ccc(O[C@H]4CCc5ccccc5N=C4O)cc3c2=O)c1 12296842 YEJAZSGONZQRKK-DEOSSOPVSA-N 441.487 4.685 0 40 IJAB biogenic Cc1cc(-c2csc(NC(=O)CN3CCSC3=O)n2)c(C)n1CCc1ccccc1 12388823 QUZQXFXVDDBXEN-UHFFFAOYSA-N 440.594 4.578 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CNc4cccc(C(=O)NC5CC5)c4)[nH]c(=O)c23)cc1 12528549 DDBIDTYEPNBOMW-UHFFFAOYSA-N 444.560 4.773 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2ccccc2c1 12568837 QPFVOWCDGCLUIE-MRXNPFEDSA-N 429.549 4.798 0 40 IJAB O=C(Cn1nc(-c2cccs2)c2ccccc2c1=O)Nc1ccc(N2CCCCC2)cc1 12597954 GQTCDDQJKJNOGP-UHFFFAOYSA-N 444.560 4.754 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NCc4ccc(CN(C)C)cc4)sc32)cc1 12602660 IIBKDXYZGXGFOE-UHFFFAOYSA-N 432.593 4.755 0 40 IJAB C[C@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2 12862212 VKKMTCXARHFRGL-HNAYVOBHSA-N 433.533 4.707 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N[C@@H](C)c2ccc(F)cc2)cc1 12985770 VGRKKCOSBVLZPD-IRXDYDNUSA-N 435.499 4.764 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)c2cc(Br)c(Br)s2)c1 13007406 XMQBBEHDAWNHDI-UHFFFAOYSA-N 433.121 4.620 0 40 IJAB COCCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccoc1C 13512497 GMXJTPCECWHAHK-UHFFFAOYSA-N 434.949 4.576 0 40 IJAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(COc2ccc(Cl)cc2)n1C)c1ccc(F)cc1 14085585 JDWPGABTTLBFTM-UONOGXRCSA-N 448.951 4.545 0 40 IJAB Cc1ccc(C2=NN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)[C@H](c3ccco3)C2)cc1 14199212 KRPONMDDAHIVQW-QFIPXVFZSA-N 442.471 4.760 0 40 IJAB O=c1c2ccccc2c(-c2ccccc2)nn1C[C@@H](O)COc1cc(Cl)ccc1Cl 14251394 SMXJGLUMLAJEDS-QGZVFWFLSA-N 441.314 4.810 0 40 IJAB CCn1c(CSc2cc(Cl)ccc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 16048322 IYDBBTCIENPDSA-UHFFFAOYSA-N 444.409 4.906 0 40 IJAB COc1ccc(CN(C)Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)cc1OC 16590777 DMQHHRQOJACCBN-UHFFFAOYSA-N 449.576 4.918 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(Cc2ccc(Br)s2)CC1 23865285 PGYIHYOXNAJBJK-UHFFFAOYSA-N 446.414 4.659 0 40 IJAB CCCC[C@H](CC)C(=O)OCCOCCOCCOCCOC(=O)[C@H](CC)CCCC 25723337 GYHPTPQZVBYHLC-SZPZYZBQSA-N 446.625 4.555 0 40 IJAB biogenic Cc1nnc2sc(-c3ccc(CNC(=O)c4cccc5c(Cl)cccc45)cc3)nn12 32642751 DZGAOCPZMDMWGT-UHFFFAOYSA-N 433.924 4.898 0 40 IJAB O=C(NC1CC1)c1ccc(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)cc1 32902848 QVQUKVXYVXYDOD-UHFFFAOYSA-N 446.894 4.930 0 40 IJAB COc1c(Br)cc(C(=O)Nc2cccc(O)c2)cc1OCc1ccccc1 33793852 KTEIODJYYCIJJT-UHFFFAOYSA-N 428.282 4.995 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1cccc(OCc3cccnc3)c1)CC(O)=N2 36359950 XWQCYPUUUOQKQO-SFHVURJKSA-N 446.898 4.722 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cc(C)nc3onc(-c4ccc(F)cc4)c23)cc1OC 36613354 XXSXELUFJQSWHD-AWEZNQCLSA-N 435.455 4.846 0 40 IJAB COc1ccc(-n2nc(C)c3c(C(=O)N[C@@H](C)c4cccc(OC)c4)cc(C)nc32)cc1 36616458 BHNCJMRIBPNHTM-INIZCTEOSA-N 430.508 4.546 0 40 IJAB Cc1cc(F)ccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 57425514 OLPZSGQNAGHGMV-UHFFFAOYSA-N 439.537 4.685 0 40 IJAB COC(=O)c1sc2nc(CNCc3ccccc3)nc(NCc3ccccc3)c2c1C 58450303 SASVWVKJCFHTRX-UHFFFAOYSA-N 432.549 4.688 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)n3)C2)cc1 72374974 LYDHVYXPDYQMIW-QFIPXVFZSA-N 445.567 4.707 0 40 IJAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3cc(C)no3)CC2)no1 100743854 MQPUHGUJYOOXEP-CALCHBBNSA-N 437.544 4.818 0 40 IJAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)OC(C)=O)[C@@]4(C)C[C@](C)(O)[C@@H]32)C1 118928699 WBDZTYXCQAXFQG-RNKFABNYSA-N 434.617 4.890 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 219677237 NIJMUXKYRQMGIL-OAHLLOKOSA-N 445.357 4.918 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 222446633 CDQKSPNKFAKXGN-QHCPKHFHSA-N 426.626 4.950 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222629045 CPCPBNHIJUMAIH-KRWDZBQOSA-N 433.017 4.905 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 222944710 HVJRMMWFRCDCPK-LJQANCHMSA-N 440.609 4.539 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223329150 PMYPXOXCHHAAPW-IBGZPJMESA-N 439.408 4.947 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1 223955198 KIXYSBMIRPEFNK-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N3CCCc4ccccc43)ccc2C)cc1 224310899 FBTHMLUFHLMULL-UHFFFAOYSA-N 434.561 4.722 0 40 IJAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1cccc(I)c1 224965485 WVAOAZVITNYMPA-UHFFFAOYSA-N 427.241 4.775 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)cc2)n1 225294825 OIMANXKYVPGSIT-UHFFFAOYSA-N 435.915 4.524 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 225643001 OTMYKZWELVKHSB-PGRDOPGGSA-N 430.589 4.948 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2CCCc3ccccc32)cc1 225767432 OJXSCRQNDBDLKP-LEYFIJQKSA-N 432.545 4.721 0 40 IJAB Cc1cccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(=O)NC(C)C)CC2)n1 257228760 FVCWVJYPVDEJJY-UHFFFAOYSA-N 442.607 4.802 0 40 IJAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4[nH]nc5c4CCCCC5)CC3)C[C@@H]21 257315068 UZTZKYQEXLPSBZ-GBXCKJPGSA-N 449.595 4.850 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 257316149 VEIVDJNVXHMMRN-JBACZVJFSA-N 448.567 4.914 0 40 IJAB CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](SCC(=O)C(=O)O)[C@@H](O)CCCC(=O)O 299888402 IBQMGZLNUJDKJY-BRIRBSPNSA-N 438.586 4.553 0 40 IJAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)c3ccccc3C2=O)cc1 408652068 ODYIOIQOEINQSO-INIZCTEOSA-N 446.890 4.573 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1 408694127 CBEWSWVYJYBDNP-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 408705427 FOPHKTJCWLTQNG-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB O=C(O)Cc1sc(Nc2ccc(I)cc2)nc1-c1cccs1 408893652 HJENYMUBDWXVBK-UHFFFAOYSA-N 442.303 4.847 0 40 IJAB Cc1cc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@@]2(O)C(F)(F)F)ccc1Cl 409098327 PLNQDFIPUSPDQK-XBHMSOGKSA-N 446.897 4.939 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2CC)cc1 409154294 OIWCQQBYPANRAS-HLIPFELVSA-N 430.618 4.787 0 40 IJAB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C1=O 409199999 GJSIXWDVCVXODE-STZFKDTASA-N 438.549 4.527 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(Cl)cc1 409251996 AZWBGMCZBVAUBQ-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB CC(C)CCOc1ccc(C(=O)NCc2cccc(NC(=O)NCc3ccncc3)c2)cc1 588819418 AJDSOMFUJLHIGF-UHFFFAOYSA-N 446.551 4.758 0 40 IJAB CC(C)(C)CC(=O)COCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 2056121250 NECBSWICSUUWCC-UHFFFAOYSA-N 439.552 4.564 0 40 IJAB COc1ccc(OC)c(C(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)o2)c1 876094 WFMSEFCPINSMQM-UHFFFAOYSA-N 434.901 4.603 0 40 IJAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 1380061 FDNCJEPSEDYOFE-QFIPXVFZSA-N 436.533 4.991 0 40 IJAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)O)n(-c4ccccc4)c(=O)c23)CS1 1878874 AGMVUOVDQWBYGF-HXUWFJFHSA-N 432.592 4.582 0 40 IJAB COc1cc([C@@H]2c3cc4c(cc3O[C@H](Nc3ccccc3)[C@H]2C)OCO4)cc(OC)c1O 5741968 KIMKJIOHFAZKKP-NRSLUSSRSA-N 435.476 4.737 0 40 IJAB CCOC(=O)c1ccc(NC(=O)Cn2c(C)c(C(=O)C(F)(F)F)c3ccccc32)cc1 5948158 CDCIBBXIRDFBIG-UHFFFAOYSA-N 432.398 4.510 0 40 IJAB Cc1cc(Cn2c(CN3CCC(C)CC3)nc3scc(-c4cccs4)c3c2=O)no1 8745907 BNZOVRMMAGRBRK-UHFFFAOYSA-N 440.594 4.763 0 40 IJAB Cc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1F 8852092 XMKSIOYJJVWRLU-UHFFFAOYSA-N 433.505 4.642 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc2Oc2ccccc21 8961143 HXDGQWJLOAMTJK-UHFFFAOYSA-N 426.469 4.707 0 40 IJAB CC(C)c1cc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)c2cnn(C(C)C)c2n1 9053697 YINVDVBLWWSULK-UHFFFAOYSA-N 445.523 4.911 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2 9239616 OBTIDEVKRCBFPP-YADHBBJMSA-N 435.597 4.808 0 40 IJAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1OC 9346242 FPZADLBOXBIKJM-UHFFFAOYSA-N 447.466 4.834 0 40 IJAB biogenic CCOC(=O)N1CCC(NC(=O)[C@H](C)c2ccc3c(c2)[nH]c2ccc(Cl)cc23)CC1 9547152 YZVYZDDLYOXCMI-CQSZACIVSA-N 427.932 4.815 0 40 IJAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)Nc1ccc2c(c1)OCO2 9620110 XGMIWNLXCFAKQF-ZDUSSCGKSA-N 447.520 4.609 0 40 IJAB C[C@@H]1Cc2cc(-c3csc(Cc4nc5ccccc5s4)n3)ccc2N1S(C)(=O)=O 9796079 BSZSZBUMIZHXKB-CYBMUJFWSA-N 441.603 4.721 0 40 IJAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(OC[C@@H]5CCCO5)cc4)n3)ccc2N1 9824062 ALOYZPAXLKSJBI-IBGZPJMESA-N 449.532 4.505 0 40 IJAB CCOc1ccc(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1OC 10237055 RVMPXKXXJRSGCG-UHFFFAOYSA-N 425.485 4.790 0 40 IJAB Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccc(NS(C)(=O)=O)c4)=NN32)cc1 12080446 XKTRNUUAOVLLAT-ISKFKSNPSA-N 433.533 4.609 0 40 IJAB CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241743 WLVUZFCQZRQMRA-PKTZIBPZSA-N 446.551 4.535 0 40 IJAB COc1ccc(N2C(=O)c3n[nH]c(-c4ccc(F)cc4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 12323946 CRLKLMDOYUJMOR-DEOSSOPVSA-N 445.450 4.688 0 40 IJAB COc1ccc(C(C)=O)cc1COC(=O)c1cc(Br)c(Br)s1 12566581 XAWAHCICKKOQHX-UHFFFAOYSA-N 448.132 4.841 0 40 IJAB O=c1c2ccccc2nc(SC[C@H]2CN(Cc3ccccc3)CCO2)n1C1CCCC1 12749828 KGUSZDQCDRBMKT-OAQYLSRUSA-N 435.593 4.505 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)o2)cc1 12815066 DQNNLMXMSTUEPU-FQEVSTJZSA-N 433.508 4.503 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1 13127185 TVHKAQHCZSRLDN-RTBURBONSA-N 449.898 4.932 0 40 IJAB COc1ccc(CC(=O)NC2=Nc3ccccc3N=C(C)[C@@H]2c2ccc(OC)cc2)cc1 14608027 FPBKLWLGCJDZPZ-RUZDIDTESA-N 427.504 4.983 0 40 IJAB COc1ccc([C@]2(O)c3c(ccc4c3O[C@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1 14886606 CPWPNTRWIIAFEG-OIKPOIBNSA-N 449.547 4.809 0 40 IJAB biogenic,in-vitro CCCCOc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1OC 16262004 LLQSWAIPUZIVPG-NRFANRHFSA-N 427.932 4.780 0 40 IJAB COc1ccccc1CN(C(=O)Nc1ccc(Cl)cc1)c1nnc2n1CCCCC2 16769793 UJNNUVXXSPGAKD-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccccc3F)c3ccccc23)cc1 17041754 QIBOYPQHLXFYND-UHFFFAOYSA-N 436.508 4.701 0 40 IJAB Cc1cc(C)nc(Nc2nc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)n[nH]2)n1 17099230 ZLLQQEIYFVRDOK-UHFFFAOYSA-N 434.891 4.920 0 40 IJAB O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1ccc2ccccc2c1 17191334 OHVCISLXPLWGKJ-UHFFFAOYSA-N 442.540 4.839 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CCCN(C(=O)C2CCCCC2)C1 19528465 GMBOWXFIXUKBFG-MHZLTWQESA-N 433.596 4.616 0 40 IJAB COc1ccccc1C(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1 19580194 GJSPMNCWHRBLOT-NDEPHWFRSA-N 442.559 4.525 0 40 IJAB Cc1cc(C(=O)N2CCC[C@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)nc(N(C)C)n1 19690224 HYTJRJDEQBLDBA-FQEVSTJZSA-N 449.986 4.510 0 40 IJAB CCn1cc(CN2CCC[C@H](c3ncc(C(=O)N4CCCC4)c(C)n3)C2)c2ccc(F)cc21 19762975 XKNDSFIABMYRCR-IBGZPJMESA-N 449.574 4.514 0 40 IJAB Brc1cc(Br)c2c(c1)C=C1CCCCC[C@@]1(N1CCOCC1)O2 19831106 FTHMZHFJXZDJCX-GOSISDBHSA-N 443.179 4.980 0 40 IJAB biogenic,in-vitro Cc1cccc(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 19996427 QGJFQKVKOBRWPF-UHFFFAOYSA-N 429.545 4.951 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)c1ccccc1 20461428 COIJOBSDWQKMFX-NRFANRHFSA-N 428.941 4.539 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 21783012 BIASVVJIUBJTKW-CVDCTZTESA-N 433.504 4.533 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc3c(c2)CCCC3)c2cccs2)c1 24658622 UHONGSXIBDHQJC-JOCHJYFZSA-N 425.575 4.550 0 40 IJAB O=C(Nc1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1)[C@H]1CCCO1 24928719 LNJJLKVKNOEJBY-HSZRJFAPSA-N 434.561 4.751 0 40 IJAB CCN1CCN(c2ccccc2NC(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)CC1 25726621 PRZGKNUUULWVAJ-UHFFFAOYSA-N 435.421 4.692 0 40 IJAB Cn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2)c1=O 28538506 HPKWSZJIEOYGKE-UHFFFAOYSA-N 437.750 4.627 0 40 IJAB Cc1nc2cc(C(=O)N(C)[C@@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2n1-c1ccccc1 29819459 GVIUHLQJDFQPAX-KRWDZBQOSA-N 447.560 4.571 0 40 IJAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1c(-n2cccc2)sc2c1CCSC2 31498067 MFWZNGGHMAGCEG-UHFFFAOYSA-N 434.590 4.786 0 40 IJAB COc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H](C)Oc4ccccc4OC)cc3)n2)cc1 32624037 GZUXSGOMCXMOIS-MRXNPFEDSA-N 445.475 4.827 0 40 IJAB O=c1c2c(-c3cccs3)csc2nc(CN2CCCCC2)n1C[C@@H]1CCCCO1 32829944 URPLWSPSJGCWAQ-INIZCTEOSA-N 429.611 4.742 0 40 IJAB Cc1ccc(N2C(=O)N=C(O)/C(=C/c3ccccc3OC(=O)c3ccccc3)C2=O)cc1 34860281 IPVAGRUDKWVBJG-HKWRFOASSA-N 426.428 4.721 0 40 IJAB Cc1cc(C(=O)Nc2cc(C)n(C3CCCC3)n2)c2c(C)nn(Cc3ccccc3)c2n1 36616216 LTMYAKUIMYKFGN-UHFFFAOYSA-N 428.540 4.969 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NC1CCCCC1 57487730 JYXVZVZNVAAZGY-UHFFFAOYSA-N 433.986 4.642 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 57488091 RVNHOGZPRALBBR-UHFFFAOYSA-N 441.965 4.856 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)c1 57488310 QBCJGFIGLQJDFC-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1C(C)(C)CC 57589605 XRLPBAIOAASVSC-QHCPKHFHSA-N 444.583 4.580 0 40 IJAB CCOC(=O)c1cc2cc(NC(=O)N[C@H](C)c3cccc(NC(C)=O)c3)ccc2s1 57994850 PQXPGBRXCMCRPI-CYBMUJFWSA-N 425.510 4.919 0 40 IJAB O=C(CCn1cnc2ccccc2c1=O)Nc1cccc(Cl)c1Sc1ccccn1 58161880 NZHTWBDOSUMABS-UHFFFAOYSA-N 436.924 4.625 0 40 IJAB O=c1c2ccccc2c(-c2nc(-c3ccc(Br)cc3)no2)nn1-c1ccccc1 64949546 CVQCFHUUQUAZGQ-UHFFFAOYSA-N 445.276 4.865 0 40 IJAB OCCCc1nc2n(n1)[C@H](c1cccc(Cl)c1)C=C(c1ccc(Br)cc1)N2 100869022 LGYNJJUYBXYEMY-SFHVURJKSA-N 445.748 4.675 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2CC)cc1 101189816 PYWCITORKOTAIK-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB Cc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc(C)c1Cl 102139722 BXIYIWNAVDDZBX-BGJURXJTSA-N 447.918 4.734 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)c1 109041252 FRYBGFLMFBFADL-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB C[C@@H](NS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1)c1ccccc1 217476678 JLJADPYOXMRDPN-QGZVFWFLSA-N 428.554 4.727 0 40 IJAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(C(C)(C)C)cc1 219983404 DNKNOOKXYJSCLH-SFHVURJKSA-N 428.598 4.650 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 223122756 ROGKQLOZCASSCM-FQEVSTJZSA-N 426.626 4.684 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223263305 BZZVMNYZUKBZHR-AREMUKBSSA-N 444.575 4.670 0 40 IJAB Cc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223807350 PGQUWMJGYHMUDQ-KRWDZBQOSA-N 430.951 4.806 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)c(C)c1 223918948 DFLJMEDDHVZSPJ-GOSISDBHSA-N 445.401 4.552 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1 224106323 PDWUWFVOQPMJTL-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1cccc(OC)c1 224589801 YPSQNPVWKUUJLX-UHFFFAOYSA-N 435.476 4.696 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224997062 YORHAOQDHNGUCE-JOCHJYFZSA-N 436.596 4.591 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225745932 HSJDWYFRQCRZIT-HHHXNRCGSA-N 442.603 4.950 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc([C@@H](C)O)c1 226274444 GXJXYMHNNZYBGW-SECBINFHSA-N 429.108 4.526 0 40 IJAB CC(=O)Nc1ccc(C(=O)NC[C@H]2CC[C@H](c3c(C(N)=O)sc4ccccc43)CC2)cc1 257209666 BRJPJEXODCJJPN-QAQDUYKDSA-N 449.576 4.662 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257329013 XIAIXMCUKHMJIQ-SFHVURJKSA-N 448.473 4.954 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1ccccc1 408561668 UWJVQUXGDUOJLI-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB CCOc1cc(C(=S)N2CCOCC2)ccc1OCc1c(Cl)cccc1Cl 408573164 IQDUJJXUAUVWHX-UHFFFAOYSA-N 426.365 4.979 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1 408662468 DNNNIMIKKPEVGA-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409109144 YLCZWEBXZWOLFV-DFHBCGBQSA-N 447.295 4.974 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)c2[nH]c3ccc(C)cc3c2Cl)n[nH]c1C 1587068281 SCVDMIKATWZOII-UHFFFAOYSA-N 437.887 4.674 0 40 IJAB C[C@@H]1CC(C)(C)C[C@](C)(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1 1611162983 XQNKFAZRIYMHCA-IQGLISFBSA-N 440.609 4.773 0 40 IJAB Cc1ccc(F)cc1NC(=O)CN1CCC[C@@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912057 DZERIMHYFIZHJZ-DEOSSOPVSA-N 448.966 4.639 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccsc3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242793 QTCNMPNBEGDMTR-KZTDQWPFSA-N 445.592 4.727 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1cccnc1Cl 682461 GQLGLUKDTFOQAP-MRVPVSSYSA-N 434.515 4.666 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1 881252 IEZVUKAVVFVSFF-GFCCVEGCSA-N 429.567 4.564 0 40 IJAB CCC(C)(C)n1nnnc1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 926491 MAMKPAZWIRSHNT-UHFFFAOYSA-N 436.604 4.611 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Cl)c(Cl)c2)n2nnnc2N1 954687 BQLTVERCGUDQND-INIZCTEOSA-N 435.702 4.561 0 40 IJAB Brc1ccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2cccnc2)cc1 1105470 BMSKSJWNYYVBDV-KRWDZBQOSA-N 431.359 4.753 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C(=O)Nc2ccccc2)c1C 1413034 XCDLOAKBRCAVCL-UHFFFAOYSA-N 426.469 4.877 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1Cc1ccco1 2410458 QGFFEGHKRRHRJZ-LJQANCHMSA-N 436.261 4.894 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nnc1-c1ccncc1 3341252 OWYQRRFJBMTVNV-SFHVURJKSA-N 429.549 4.781 0 40 IJAB CC(C)n1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2cc(Cl)ccc2c1=O 3567609 HNTFDVRCDILCGO-CQSZACIVSA-N 427.957 4.701 0 40 IJAB Nc1c(C(=O)N2CCOCC2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3 6189482 VJKRUJVMBBKFOW-UHFFFAOYSA-N 427.957 4.550 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1 6300934 OPRDWSKMOYXMNQ-HSZRJFAPSA-N 434.588 4.600 0 40 IJAB CC(C)N(C(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(C)C 8725897 TUUZGBLMZFMTGY-SFHVURJKSA-N 447.624 4.691 0 40 IJAB CCCCN1C(=O)c2cccc3c(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc1c23 8879412 ITELZENUVRAPPK-UHFFFAOYSA-N 434.492 4.878 0 40 IJAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1c(F)cccc1F)OCCO3 8988686 TVFYZWOMGYKGMP-OAHLLOKOSA-N 428.479 4.563 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)n1-c1ccccc1 9111831 DJOWWURPHVKBEU-RBUKOAKNSA-N 436.581 4.967 0 40 IJAB Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 9174415 LEXAVTVXBALRQZ-UHFFFAOYSA-N 444.597 4.735 0 40 IJAB Cc1ccc(CC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1 9198731 GQAPOVALVBJUPY-MRXNPFEDSA-N 440.956 4.510 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)cc1C)S2 9239272 YDDQTKMGXKRZFL-RTBURBONSA-N 427.961 4.509 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(C(C)C)cc1)N(CCN(C)C)C3=O 9328216 VVFQUJHOPVYINM-JOCHJYFZSA-N 438.955 4.985 0 40 IJAB Cc1ccccc1-n1c(SCc2cc(=O)oc3cc(O)ccc23)nnc1-c1cccnc1 9584663 VVDQTJPNLCUHAA-UHFFFAOYSA-N 442.500 4.742 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)cc1 9856049 CDVVGXGFRIZUFA-UHFFFAOYSA-N 440.499 4.578 0 40 IJAB Cc1cc(Br)ccc1NC(=O)c1cccn(Cc2ccccc2Cl)c1=O 10187781 HIRPDEXZZDCYQM-UHFFFAOYSA-N 431.717 4.873 0 40 IJAB Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc(OC(C)C)n1 11613297 UTPBQLFGJFDGDL-UHFFFAOYSA-N 432.933 4.770 0 40 IJAB C[C@@H]1CN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 12419678 SMPBLAKGUHEPHH-CHWSQXEVSA-N 438.958 4.503 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4oc5ccccc5c4c3)CC2)cc1 12639068 WZJZFUYDCSEKIP-UHFFFAOYSA-N 448.544 4.934 0 40 IJAB O=c1[nH]c(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c12 12676258 DTBUVWRXMWFIGP-IBGZPJMESA-N 445.544 4.760 0 40 IJAB COCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 13497163 CVBJXASNGUNVKO-HXUWFJFHSA-N 434.989 4.680 0 40 IJAB CCc1cc2ccc(C)c(C)c2nc1SCC(=O)NCCc1ccc(OC)c(OC)c1 13503575 FVHGXHJCSAUSSO-UHFFFAOYSA-N 438.593 4.882 0 40 IJAB Cc1ccc2c(C)c(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)oc2c1 13752097 HCFMZKDVSNJRFB-KRWDZBQOSA-N 431.941 4.533 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)Nc1ccccc1I 14429721 QEOUUIFYLNPWGK-UHFFFAOYSA-N 429.257 4.976 0 40 IJAB CCOc1cc(CNCCOC)cc(Br)c1OCc1ccccc1Cl 16688665 WQMMWVRGTYNPTQ-UHFFFAOYSA-N 428.754 4.816 0 40 IJAB Cc1ccc(N2CCN(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1Cl 16780682 SKEGAHJZOZEPTG-DEOSSOPVSA-N 436.983 4.877 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccccc2Cl)no1 16845987 VDQZFDHXHCIXQD-UHFFFAOYSA-N 431.926 4.944 0 40 IJAB O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@H]2CCCN3CCCC[C@@H]23)cc1 17610809 UQSXZUIQXGYDFO-HCBZLMRFSA-N 435.524 4.873 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc[nH]2)o1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 18366486 KRDXEFIENVGHFK-SECBINFHSA-N 427.536 4.945 0 40 IJAB COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(C)csc3n2)cc1 20583088 VOPCVUURKWJRCI-UHFFFAOYSA-N 437.546 4.618 0 40 IJAB Cc1c(-c2ccccc2)sc(NC(=O)CSC(C)(C)C)c1C(=O)N1CCOCC1 23686385 ACKSZLMHYZSVFV-UHFFFAOYSA-N 432.611 4.666 0 40 IJAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccco1)Cc1ccco1 27994629 MWWYKLBNCDWADG-UHFFFAOYSA-N 428.238 4.584 0 40 IJAB Cc1nc(NC(=O)COc2ccccc2Cl)sc1-c1nc(-c2ccccc2)no1 31813731 ARQNZPOUWAHDIX-UHFFFAOYSA-N 426.885 4.839 0 40 IJAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)c(OC)c2)N(Cc2ccccc2)C3=O)cc1 32594200 VFFHDBQZOGNIOO-VWLOTQADSA-N 441.487 4.545 0 40 IJAB C[C@@H](NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccc(-n2ccnc2)cc1 32685509 AUKOPWWMQNKHCZ-QGZVFWFLSA-N 428.467 4.755 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 38855055 COLQUEFURQWWHC-IBGZPJMESA-N 427.976 4.577 0 40 IJAB Cc1cc(C)cc(OCCN(C)C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC3)c1 40157353 FMKOHCYEXLRACF-UHFFFAOYSA-N 438.549 4.850 0 40 IJAB Cc1cc(C(=O)N2CCN(C(=O)Nc3ccccc3SC3CCCC3)CC2)c(C)o1 48234840 XDXZZIYHYRKDFV-UHFFFAOYSA-N 427.570 4.921 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1CC 57523138 BVTYRAXQEUAFAS-UHFFFAOYSA-N 432.549 4.705 0 40 IJAB CCOC(=O)c1cccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2nccs2)c1 67295870 UQIHXZQWLKFUMB-DAFNUICNSA-N 449.488 4.559 0 40 IJAB CCCCc1ccc(NC(=O)CN2C(=O)C(c3ccc(OC)cc3)=NC23CCCCC3)cc1 71768982 UTDGJVLUMWNSBK-UHFFFAOYSA-N 447.579 4.968 0 40 IJAB Cc1cccc2cc([C@H]3CC(c4ccsc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 71924241 WEDXJUVXFDGZAS-QGZVFWFLSA-N 427.913 4.801 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](N[C@H](Cn1cccn1)c1ccccc1)c1ccccc1 72294896 YYJLYNIWPJREAU-RSXGOPAZSA-N 440.547 4.911 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@H]3CCCN3C(=O)c3ccc4c(c3)CCCN4C)n2)n1 72375902 SSBJOUCJVFGYAR-HSZRJFAPSA-N 442.567 4.592 0 40 IJAB CCOc1ccc(-c2nc(-c3ccc(I)cc3)n[nH]2)cc1OCC 85385119 QQBUFQTYIDRDAN-UHFFFAOYSA-N 435.265 4.541 0 40 IJAB Cc1cnn([C@@H]2CCN(Cc3ccccc3)C2)c1NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1F 89702552 KAYDJACMHYIYFE-HLAWJBBLSA-N 436.506 4.659 0 40 IJAB C[C@H](CNC(=O)Nc1cccc(Cl)c1N1CCOCC1)c1nc2ccccc2s1 89901166 FXGXMZMGNOTKHD-CQSZACIVSA-N 430.961 4.712 0 40 IJAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4c(C)[nH]c5ccccc45)[C@H]3C2=O)c1 97954480 JLBMDPCAVYQBTR-DSITVLBTSA-N 437.499 4.836 0 40 IJAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(O)C[C@@H](c3ccco3)CC2=N1 102483148 URZGKTIEKJFVGG-UPCLLVRISA-N 426.476 4.910 0 40 IJAB CC[C@@H](NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S)nc2c1)c1ccc(C)cc1 103561035 FWAAIZWBCVTNAE-HXUWFJFHSA-N 433.533 4.516 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)cc1C 220008133 BFPVOCWKHPOIDB-HSZRJFAPSA-N 428.598 4.749 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(C(F)(F)F)cc1)S(C)(=O)=O 222667059 GLGISPONAGARPN-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 223086802 NUYQHPWSPLGOKI-HZPDHXFCSA-N 436.980 4.903 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223194842 GWCWARCDHYBOLH-SFHVURJKSA-N 427.759 4.743 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223977585 AVUOONBYPSCEHZ-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 224239640 NCTILBSWIKGQQP-XMMPIXPASA-N 436.596 4.857 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224281609 ACOMHWGPVHYHML-LJQANCHMSA-N 430.589 4.806 0 40 IJAB CC(C)Oc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224563692 GXDXHVHIFCQOLH-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCCC1 224695261 FDICMLVJSLVYMS-IBGZPJMESA-N 442.987 4.893 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224836421 CBYXEZZDLHUPJS-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225210460 ILFIPYXMFLUZFK-HZPDHXFCSA-N 436.980 4.903 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 225539811 BXOSGDJUODETJR-SANMLTNESA-N 444.575 4.540 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)ccc1O[C@H](C)CC 225776170 XVZQFBOXZJHCIW-QGZVFWFLSA-N 443.515 4.867 0 40 IJAB CN(C)CC(C)(C)CNC(=O)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1 257203778 ARPLCZRGESWDOY-UHFFFAOYSA-N 444.566 4.675 0 40 IJAB O=C(N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1)C1(c2ccccc2)CCOCC1 257232292 GKGDMDCPSNJBBL-RUZDIDTESA-N 445.538 4.618 0 40 IJAB CC(C(=O)N1CCC[C@@H](Cc2cn3ccnc3cn2)CC1)(c1ccccc1)c1ccccc1 257265888 MATIWTBPDNICSY-JOCHJYFZSA-N 438.575 4.907 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3ccc(Cc4ccc(F)cc4)cn3)C2)cc1F 257273653 NHPGPORNICJLDC-HXUWFJFHSA-N 442.531 4.827 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2C)cc1 409027748 GXUICVLGHAUIBS-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c(C)c1 409390182 JXSAEMYHWLGQND-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB CCCc1onc(C)c1C(=O)N1CC[C@@]2(C1)c1cccn1-c1ncccc1N2CCC(C)C 585107445 WDDPLEZUTHFFAJ-AREMUKBSSA-N 447.583 4.729 0 40 IJAB O=C(NCCc1cc2ccccc2o1)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1 606980256 JMVMQDZAULYJRT-HSZRJFAPSA-N 427.504 4.525 0 40 IJAB COC(=O)C1CCC(C(=O)N(Cc2ccc(F)cc2)c2nc3ccccc3s2)CC1 611398757 WPHJDTYOMBYIDX-UHFFFAOYSA-N 426.513 4.948 0 40 IJAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccc(F)cc1)CCOCCO2 643573199 VUCDFAZBRWSZFS-UHFFFAOYSA-N 433.523 4.705 0 40 IJAB Cc1cc(OC[C@]2(O)CCCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc(C)c1Cl 2037912222 HUNAGJHETVVNBM-VWLOTQADSA-N 440.971 4.803 0 40 IJAB COc1ccc(-n2c(-c3ccccc3OC(=O)c3ccco3)nc3ccccc3c2=O)cc1 727428 ATMQPUYTKZFCSX-UHFFFAOYSA-N 438.439 4.874 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c(Cl)c1 807664 RMONPTHEDVZESS-UHFFFAOYSA-N 439.968 4.925 0 40 IJAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)NC3CCCCC3)c(=O)[nH]c12 880570 STYGMEAECMSRPF-UHFFFAOYSA-N 447.535 4.610 0 40 IJAB Clc1ccc(OCc2nnc(SCCN3CCCC3)n2Cc2ccccc2)cc1 1356159 WKCGBAKGMAAALY-UHFFFAOYSA-N 428.989 4.747 0 40 IJAB Cc1ccc(CN(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 1378439 SBLGPVWHKXFIAJ-HSZRJFAPSA-N 448.592 4.679 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1OC 1413874 GKPNZHYRFQCYNT-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB O=C(NC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1640287 WNLLXIKSMYHNAD-UHFFFAOYSA-N 440.541 4.850 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1 2200862 QOCSJEJYLINYER-UHFFFAOYSA-N 445.548 4.767 0 40 IJAB CCOC(=O)CSc1nc2c(c(=O)n1CC(C)C)C1(CCCC1)Cc1ccccc1-2 2255235 YTOIHQQWYQSIPN-UHFFFAOYSA-N 426.582 4.589 0 40 IJAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)nc(N)c23)CO1 2301122 DXWXVHLDJUODHA-HNNXBMFYSA-N 433.986 4.999 0 40 IJAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cc(Cl)nc(Cl)c1 3239228 AFOWIFHXQBWVRL-UHFFFAOYSA-N 429.303 4.774 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Oc2ccc(OC)cc2C(C)(C)C)cc1 3324109 QMSFPNRFDQWLPR-LFIBNONCSA-N 445.581 4.642 0 40 IJAB CCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 5458549 MNUBULQALPTXLU-MZOJKCAESA-N 430.585 4.552 0 40 IJAB COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1 5688253 YYKWEZWEXSUPNJ-XMMPIXPASA-N 427.548 4.733 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1 8722517 FKMNPJJNRFNXJM-SHTUXQJQSA-N 435.351 4.522 0 40 IJAB CCCCCCc1c(C(=O)OC)nnn1-c1nc(-c2ccccc2)cc(C(F)(F)F)n1 8781845 ZABQZJNQRIKYGA-UHFFFAOYSA-N 433.434 4.653 0 40 IJAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c1 8861439 DCYSGCIXKFEGHF-QGZVFWFLSA-N 438.487 4.819 0 40 IJAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 8942107 AOWLWVQSVNNLSB-CHWSQXEVSA-N 431.587 4.820 0 40 IJAB Cc1nc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c2s1 8955320 DXRCUEHTFLKBRY-UHFFFAOYSA-N 445.331 4.774 0 40 IJAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)c1ccc2ccccc2c1 9154993 SOXYTPBUCRWTDH-UHFFFAOYSA-N 448.522 4.799 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9161226 FRCXOXKNSIUCQJ-OAQYLSRUSA-N 432.863 4.908 0 40 IJAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccc(Cl)c4)s3)CC2=O)cc1 9199463 UPIDOULVCAUJMO-OAHLLOKOSA-N 426.929 4.527 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239634 DOYDBBGNGXANEV-VQTJNVASSA-N 441.988 4.899 0 40 IJAB CCN(Cc1ccccc1)C[C@H](O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1 9283104 WEXBZFNAXBELQT-DEOSSOPVSA-N 435.564 4.693 0 40 IJAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Cl)cc1 9409095 OQEJKVPYEWTCCO-JOCHJYFZSA-N 425.916 4.796 0 40 IJAB COCCCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccc(Cl)cc1 9507428 KIHKZKRXTVHIDW-UHFFFAOYSA-N 434.924 4.505 0 40 IJAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(NCc4ccco4)s3)sc2c1 9594402 OIISOUGJYWSDBD-UHFFFAOYSA-N 431.568 4.701 0 40 IJAB CC(C)c1ccc(N(C(=O)c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9833954 HZPJZDKFLIDVPZ-LJQANCHMSA-N 434.355 4.530 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc2c(c1)OCCCO2 9908848 DOGVTZBPHSVCOD-UHFFFAOYSA-N 433.489 4.664 0 40 IJAB Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)N(Cc3ccccc3)c3ccccc3)c(=O)c12 10166761 ZTRPHEFZVIAYMB-UHFFFAOYSA-N 434.499 4.869 0 40 IJAB Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)Cc2ccccc2F)n1 12089194 SQGRFXRJGUSBBK-UHFFFAOYSA-N 426.495 4.758 0 40 IJAB c1ccc(Cn2c(CN3CCCCC3)nnc2SCc2ccc(-n3cccn3)cc2)cc1 12136284 WEFLDTNXSZXFAD-UHFFFAOYSA-N 444.608 4.790 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n(C[C@@H]2CCCO2)c1C 12553002 ODJJFHFQYFUZOA-QFIPXVFZSA-N 442.629 4.790 0 40 IJAB Cc1c(C(=O)NCCSc2ccc(Br)cc2)cnn1-c1ccccc1F 12807813 PXVVVAFTDSVOOK-UHFFFAOYSA-N 434.334 4.604 0 40 IJAB COc1cc(Nc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)c(OC)cc1Cl 13076020 AXXXOUIELXXICN-UHFFFAOYSA-N 448.976 4.555 0 40 IJAB O=C(CN1CCc2sccc2[C@H]1c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 13163928 RDNGYYZXYXPOLQ-HSZRJFAPSA-N 449.967 4.568 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc(Cl)c1 13579684 PPBCNRTUGHUKKK-RTBURBONSA-N 426.925 4.526 0 40 IJAB CCCc1c(-c2ccccc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O 13611792 MJTYDSMQGRJDGH-UHFFFAOYSA-N 442.485 4.735 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 13612805 FPBAEKQLQFBUFO-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1cc(C)c(Br)c(C)c1 13683701 NHJANHJTQMJXPX-HNNXBMFYSA-N 433.346 4.612 0 40 IJAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)CC(C)C)n(Cc2ccco2)c1C 13731284 KRUAFYKFIOLFOG-UHFFFAOYSA-N 432.517 4.703 0 40 IJAB Cc1ccc(-n2ncc3c(=O)[nH]c(SCc4csc(-c5ccccc5)n4)nc32)cc1 14199720 PPVRWKOXXDOKJU-UHFFFAOYSA-N 431.546 4.833 0 40 IJAB COc1ccc(Cl)cc1-c1nnc2n1N=C(c1ccc(Br)cc1)CS2 15083119 SPCJEIJBCJMHOK-UHFFFAOYSA-N 435.734 4.728 0 40 IJAB C/C=C/c1cc(C(=O)O[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc(OC)c1OC 16170336 WALMWRQTSIUAFC-FSNDINTDSA-N 436.464 4.570 0 40 IJAB CCCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)c1 16749817 AAUMVUCJLVNIOE-QHCPKHFHSA-N 435.520 4.944 0 40 IJAB Cc1ccc2c([C@H](O)CN3CCC4(CC3)C[C@@H](O)c3cc(C)c(C)cc3O4)c(C)[nH]c2c1 19219596 IWTSXYYPRIADLF-DNQXCXABSA-N 434.580 4.786 0 40 IJAB CC(C)Oc1cccc(CN2C[C@@H]3CCC[C@H](C2)C3(O)c2nccn2Cc2ccccc2)c1 19450806 HHFQIPUQEODAPK-GYKVFZPVSA-N 445.607 4.838 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC2CCCC2)C1 19528517 KWMBPKIJLFHPRU-MHZLTWQESA-N 433.596 4.616 0 40 IJAB COCc1ccc(OC)c(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)c1 19574857 ZCNKWPDMECLWEK-HEFCMCLBSA-N 438.494 4.683 0 40 IJAB Cc1nc([C@]2(O)CCCN(CC3=CCCOC3)CC2)sc1COc1ccc(Cl)cc1 19705375 FVUQSVVHZQSPAZ-QHCPKHFHSA-N 449.016 4.704 0 40 IJAB C[C@@]12CCN(C(=O)c3nccc4ccccc34)[C@@H]1CCCCC(=O)N2Cc1ccc(F)cc1 19713682 RZNQUWKJLJQSFG-YIXXDRMTSA-N 445.538 4.950 0 40 IJAB Cc1cc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)c(C)c2cc1C 19902004 VZAVYMXMPFLFLJ-OAQYLSRUSA-N 426.944 4.815 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C)c3)cc2)cc1 20062783 FIOPRGSDQALTKT-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB NC(=O)c1c(NC(=O)C2(c3ccc(Br)cc3)CCCC2)sc2c1CCCC2 20120521 VKPHFVJTGOBAAY-UHFFFAOYSA-N 447.398 4.939 0 40 IJAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC[C@@H]2C)c2ccccc23)cc1 20355978 VSDLBBGLFPGCSD-KRWDZBQOSA-N 449.580 4.613 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20460997 BDMIMKUZZLZEBI-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 20487596 GXZCWYAJMPYJJN-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)N3CCC[C@H]3c3cccs3)s2)cc1 21846043 PWRHDUKPLJJBFU-HNNXBMFYSA-N 432.596 4.808 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)NC[C@H](c1ccccc1)N(C)C)oc1ccccc12 22927311 AOXXIVJRETWWIW-HTAPYJJXSA-N 431.536 4.814 0 40 IJAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3ccc(Cl)nc3)[C@H]2c2cccs2)cc1 22966394 QWWZJFAOPFHVQT-UTKZUKDTSA-N 426.925 4.943 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)Nc1ccccc1NS(=O)(=O)c1cccs1 23194529 LRRQSGMEIBCKAF-UHFFFAOYSA-N 439.562 4.992 0 40 IJAB CCCCCCOc1ccc(/C=c2/sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OC 26779435 ISSYLMCLXGNXEY-CJLVFECKSA-N 449.576 4.642 0 40 IJAB COc1ccccc1OCC(=O)Nc1cnc(C)n1-c1nc(-c2ccc(C)cc2)cs1 32616184 DELNWGDWQWIEFA-UHFFFAOYSA-N 434.521 4.639 0 40 IJAB Cc1nc(NC(=O)[C@H](C(C)C)n2cnc3ccccc32)sc1Cc1ccc2c(c1)OCO2 32932081 FEJDGSSGVCXBHK-QFIPXVFZSA-N 448.548 4.957 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1F 33067814 FPVHMHHJGBHJAB-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)c1 36062703 DRGHUXISHWSAHR-OXQOHEQNSA-N 431.374 4.698 0 40 IJAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 45633311 ZSUWBUGTUPHHAV-MRXNPFEDSA-N 429.567 4.510 0 40 IJAB COc1ccc(CCNC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)C23CCCC3)cc1 49546595 IKIKETWGWKJRDK-RUZDIDTESA-N 446.591 4.849 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3cccc(Cl)c3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237382 PEIQEXOVRZFHOC-UHFFFAOYSA-N 442.903 4.546 0 40 IJAB CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)Nc1ccc(-n2cnc3ccccc32)nc1 95397047 UNFATYKLKHBGBO-GOSISDBHSA-N 429.528 4.571 0 40 IJAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 101012287 MYCCCWUGLIJONI-YUOVDFJASA-N 442.401 4.955 0 40 IJAB CC(C)N(C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 102162208 LXULYIIDFQFCPI-WZGNDQMWSA-N 434.374 4.705 0 40 IJAB CN(c1ccc(C(=O)NCCCc2ccccc2Cl)cc1)S(=O)(=O)c1cccs1 218797824 LZDDHOPKVBIUGO-UHFFFAOYSA-N 448.997 4.589 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC(C)C)cc1 222592005 XCSAKHACFQVCRK-JOCHJYFZSA-N 430.976 4.613 0 40 IJAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223470292 GFWZUOHKHWUBOZ-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 224315324 ASOYLLALSFZINB-INIZCTEOSA-N 437.367 4.562 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1c(F)cccc1Cl 224592409 FXRKAMJZZKISTN-JOCHJYFZSA-N 432.967 4.910 0 40 IJAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 224763909 OMYPGUMYNWMJDD-MHZLTWQESA-N 440.587 4.928 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCC1CCCCC1)c1ccccc1-c1ccccc1 224903699 CBQHOTWREWIGNM-UHFFFAOYSA-N 428.598 4.596 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(I)cc2C)cc1OCC 225060556 ISNPDJKYXVWIOV-UHFFFAOYSA-N 425.266 4.649 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)n1 225295729 HWPAKZJFRJMZEN-UHFFFAOYSA-N 435.578 4.944 0 40 IJAB CN(C)C(=O)c1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)cc1 225346910 FQKRPVLQIJXFFW-UHFFFAOYSA-N 442.437 4.915 0 40 IJAB COc1ccc(C)cc1NC(=O)CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12 257214110 CKNXRSYKLMGIPT-MRXNPFEDSA-N 438.549 4.562 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(N(C)C)ncc3-c3ccncc3)CC2)cs1 257313362 USCBNTOSAAMQTR-UAPYVXQJSA-N 435.597 4.678 0 40 IJAB COc1ccc([C@@H]2CN(C(C)=O)CCN2Cc2cccc(-c3ccccc3OC)c2)cc1 257314842 UYSJXCZLISXOFV-SANMLTNESA-N 430.548 4.776 0 40 IJAB Cc1ccsc1CN1CCC[C@@H]1c1cc2nc(C)c(CCC(=O)NC(C)C)c(C)n2n1 257315165 VAEYEDIXEUYPIG-OAQYLSRUSA-N 439.629 4.510 0 40 IJAB CC(C)NC(=O)c1cccc(-c2ccccc2CC2(C(=O)NC3CCCC3)CCOCC2)c1 257342558 ZPFOTDYTHVLPHC-UHFFFAOYSA-N 448.607 4.890 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(F)cc3)cc2C)cc1 260565738 TVCJBHZIBSUXKZ-GOSISDBHSA-N 440.540 4.759 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 408568261 SVGKBPRXDUAVEF-HNNXBMFYSA-N 425.941 4.784 0 40 IJAB O=C(O)CC[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 408608015 LTKDPMZWRLEKAR-RUZDIDTESA-N 428.532 4.718 0 40 IJAB COc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 408972805 FWKRMHXJZDSOOX-VWLOTQADSA-N 432.545 4.764 0 40 IJAB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)NC1=S 409005822 GLBAVHAMTDOQNZ-SXGWCWSVSA-N 425.312 4.789 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(C)cc1OC 409051876 NVBQOCDWFVGBEZ-MOSHPQCFSA-N 431.485 4.657 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 409410021 KODUHYIBDZKCPG-UHFFFAOYSA-N 449.787 4.922 0 40 IJAB O=C1c2ccccc2C(=O)N1c1cccc(C(=O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)c1 500666766 TTXAUOMMADRMFY-DHIUTWEWSA-N 434.495 4.948 0 40 IJAB OC1(CN2CCC(Cc3cccc(-c4cnc5ccc(Cl)cn45)n3)CC2)CCCCC1 585263442 ZJOADBQBZIVLMS-UHFFFAOYSA-N 439.003 4.999 0 40 IJAB O=C(c1ccc2cc[nH]c2c1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643573881 OQISTFRFYYXMNA-UHFFFAOYSA-N 446.547 4.739 0 40 IJAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCC2(CCC2)C1 675174990 LTRPMJFYFIHZED-UHFFFAOYSA-N 426.442 4.969 0 40 IJAB Cn1cc(CC(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c2ccccc21 1522106939 AIONEMMKNFXFOM-XMMPIXPASA-N 425.523 4.731 0 40 IJAB COc1cc2c(cc1Cl)CN(C(=O)Cc1c[nH]c3ccc(Br)cc13)CC2 1641654213 UNOGZPISMLHICY-UHFFFAOYSA-N 433.733 4.720 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c(Cl)cccc1Cl 917359 BCASNONCGDGDII-UHFFFAOYSA-N 428.322 4.503 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)c1 976873 XXCLYZUQOADAIU-UHFFFAOYSA-N 444.560 4.563 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1C 1357290 YQJZCROKXBIAHM-HSZRJFAPSA-N 448.592 4.992 0 40 IJAB COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)c2ccc(NC(C)=O)cc2)cc1 1994023 QPNZCRZJCNSPAE-UHFFFAOYSA-N 443.455 4.689 0 40 IJAB CC1(C)Cc2nc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1 2266008 JZBASUXBJNEBPQ-UHFFFAOYSA-N 429.545 4.924 0 40 IJAB COc1ccc(-c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)cc1OC 2376454 PUUYPPMLFJNAKF-UHFFFAOYSA-N 437.308 4.756 0 40 IJAB CC[C@@H](C)OC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 2401857 DDCQLQTYCYHWQM-GFCCVEGCSA-N 439.313 4.874 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)C(C)C)nc3N2)cc1 2423278 OFLRGKAEBZKDBM-OALUTQOASA-N 425.920 4.681 0 40 IJAB CSCC[C@@H](C(=O)Oc1ccc2oc3ccccc3c2c1)N1C(=O)c2ccccc2C1=O 2617903 MYJUETXCFGWJMY-FQEVSTJZSA-N 445.496 4.909 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(Cc2cccs2)c1C 2726197 OUEDIOPFXSWDPQ-UHFFFAOYSA-N 438.578 4.779 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2C(=O)OCc2ccccc2)cc1Cl 3274864 VYWGESRYNPKZRG-UHFFFAOYSA-N 425.868 4.723 0 40 IJAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4cccc(Cl)c4)c(=O)n3n2)cc1 3649140 KSDTXLJIJCDYSD-HKWRFOASSA-N 439.968 4.978 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C)c(C)c1 8455764 NLZCXAXJWQROJP-JFRXWTBNSA-N 441.549 4.812 0 40 IJAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2-c2ccccc2)sc1C 9147056 AOHRQOBVTOBEHD-HNNXBMFYSA-N 436.566 4.522 0 40 IJAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1 9254737 BHZLUYGDILZMGU-UHFFFAOYSA-N 445.548 4.775 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccs1 9456967 WYBTWKOAWDLLFU-UHFFFAOYSA-N 436.562 4.853 0 40 IJAB O=C(NCc1ccccc1COc1ccccc1)NCc1ccccc1Cn1cccn1 9592837 ASALOHAVYKCSBS-UHFFFAOYSA-N 426.520 4.510 0 40 IJAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1nc(C)cs1 9601337 CKMSKJSSRZUMTO-UHFFFAOYSA-N 445.614 4.805 0 40 IJAB Cc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCCO4)cc1C 9610757 BXSXXRYVDLOBRM-UHFFFAOYSA-N 443.474 4.808 0 40 IJAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccncc1 9667603 ISACIIQUGYDTSQ-UHFFFAOYSA-N 436.566 4.523 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1-c1nc2ccccc2[nH]1 9829373 XVHNJTTZLSRGNO-UHFFFAOYSA-N 439.924 4.686 0 40 IJAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccncc1)c1nc2ccc(Cl)cc2s1 10254313 HSOJZTFHJZQYHH-IBGZPJMESA-N 437.908 4.718 0 40 IJAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)Nc1nc2cc3c(cc2s1)OCCO3 11752602 STVFHEZMJGSAKH-UHFFFAOYSA-N 443.431 4.572 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1 12579596 XXNBSYYTILMRIP-UINZKQLZSA-N 425.513 4.746 0 40 IJAB Cc1cc(Cn2c(CN3CCC(C)CC3)nc3scc(-c4cccs4)c3c2=O)on1 12613916 INVQNBGPZSFIHI-UHFFFAOYSA-N 440.594 4.763 0 40 IJAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)c2ccccc2Br)cc1 12999620 CXQWZANFTRHFEQ-CQSZACIVSA-N 445.386 4.946 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br 13683819 GIOXCZUJMCOJDM-UHFFFAOYSA-N 439.737 4.648 0 40 IJAB Cc1cc(C)cc(-c2nn(CN3CCC[C@H](c4nnc5n4CCCCC5)C3)c(=S)o2)c1 14250403 LLWSPYKEBRYEIC-SFHVURJKSA-N 438.601 4.644 0 40 IJAB COc1ccc(NC(=O)c2sc3c(c2C)[C@@H](c2ccc(OC)c(O)c2)CC(=O)N3)cc1 15106672 LNNCCDBSZUELRX-MRXNPFEDSA-N 438.505 4.506 0 40 IJAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@H](C)C3)cc1 15946838 XSLGFMQMIQWGTP-INIZCTEOSA-N 441.597 4.558 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 16902522 CDPJAWDIASQRNL-HXUWFJFHSA-N 432.568 4.514 0 40 IJAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2csc(C)c2)C1 19528588 LRDIAWNLVXSCJE-AREMUKBSSA-N 447.604 4.720 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)CCCc2ccc(F)cc2)n1 19585210 OGVVURDLPWZGIG-QHCPKHFHSA-N 447.558 4.820 0 40 IJAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3nc(C)ccc3c2=O)cc1 20579591 RAJAWFWHZJSFDG-UHFFFAOYSA-N 445.906 4.536 0 40 IJAB O=C(NCc1ccccc1OC(F)F)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 22374263 CJNWYKXOTYKZKW-IBGZPJMESA-N 438.474 4.610 0 40 IJAB O=c1nc(-c2ccco2)c2nc(N3CCCC3)sc2n1Cc1ccc(C(F)(F)F)cc1 32615535 WRGLBMFGAGCTFT-UHFFFAOYSA-N 446.454 4.780 0 40 IJAB Cc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4cccc(C)c4C)cc3)nc2c1 33068023 OOPFMICMLOZSSO-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S 35039872 DYUDMBDROXECQA-HAKPAVFJSA-N 446.506 4.555 0 40 IJAB Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)[nH]c(Nc2ccc(Cl)cc2Cl)n1 39383690 RXMOPDSZJJCDPO-UHFFFAOYSA-N 445.354 4.822 0 40 IJAB CN(Cc1ccccc1)C(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 40135299 HBTCFTICAJSFIR-UHFFFAOYSA-N 443.576 4.732 0 40 IJAB C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)c1cc2ccccc2o1 40144192 QDBHPSBFUDCHGD-CQSZACIVSA-N 426.519 4.786 0 40 IJAB CC1CCN(C(=O)[C@@H](NCC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)CC1 48365923 DQNXPGSGSGJXJR-NRFANRHFSA-N 434.367 4.521 0 40 IJAB Cc1ccc2c(c1)[C@]1(Nc3ccccc3C(=O)N1c1ccc(Br)cc1)C(=O)N2 49947078 LNKYGKCSHNPMIE-JOCHJYFZSA-N 434.293 4.635 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1C 57487578 UTWBQVONKXOGFL-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CC(C)[C@H](C(=O)Nc1ccc(NC(=O)c2ccco2)cc1)n1cnc2cc(F)c(F)cc21 58208567 YHSUADJZKBHPEV-OAQYLSRUSA-N 438.434 4.996 0 40 IJAB O=C(Nc1ccc(F)cc1)c1nnc(CN2CCCc3cc(C(F)(F)F)ccc32)s1 60842969 ZAXNLAORFKVWLH-UHFFFAOYSA-N 436.434 4.901 0 40 IJAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 69188427 ZUNNLZYGTPBIRV-VOJFVSQTSA-N 429.294 4.903 0 40 IJAB CC[C@H](NC(=O)Nc1ccccc1OC)c1noc(-c2cccc(Br)c2)n1 72275181 HZPMAMPPQHHLNB-AWEZNQCLSA-N 431.290 4.781 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3ccsc3c2=O)cc1C 72328273 AXZVPNOZVFDWCT-UHFFFAOYSA-N 449.601 4.515 0 40 IJAB O=C(CSc1nnc(CNc2ccccc2)n1Cc1ccccc1)OCc1ccccc1 72329960 LFNLRDNRBVADAE-UHFFFAOYSA-N 444.560 4.774 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3cccc(Cc4cccc(C)c4)n3)C2)cc1 72349877 HFQRVFOHSVOASD-HSZRJFAPSA-N 427.548 4.959 0 40 IJAB COC(=O)c1nc(NC(=O)c2sc(C)nc2-c2ccc(OC)cc2)sc1C(C)C 72402474 QSBDUSNASFKKGU-UHFFFAOYSA-N 431.539 4.746 0 40 IJAB O=C(CCn1ccc2ccc(OCc3ccccc3)cc21)NC[C@@H]1CCCN2CCCC[C@H]12 79192074 BTEVPHKFFANUBG-AZGAKELHSA-N 445.607 4.991 0 40 IJAB biogenic O=C(CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1 90607525 DHBCCYZAWKTZHG-UHFFFAOYSA-N 440.849 4.787 0 40 IJAB CCCc1ccc(-c2nc(NC(=O)C3CCN(Cc4nccn4C)CC3)sc2C)cc1 95352898 YMASKELWZHNZDT-UHFFFAOYSA-N 437.613 4.655 0 40 IJAB COCCNC(=O)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cn2c1-c1cocn1 96155505 XFVNDCBZXXXLKR-UHFFFAOYSA-N 429.398 4.656 0 40 IJAB O=C(OCc1c(Cl)cccc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100390801 GKKJSWHQVVLNIT-WZBLMQSHSA-N 442.298 4.662 0 40 IJAB CCC1=CO[C@](CC)([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)CC1 102728049 SCQXXMAARAHUFR-LNEBKTTKSA-N 432.520 4.618 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@@H]1c1ccc(Cl)cc1 103828427 FRODPVJSAHQSJT-HXUWFJFHSA-N 443.956 4.549 0 40 IJAB CCOc1cc(CO)cc(I)c1OCc1ccc(F)cc1Cl 216826244 YBEKCVFISOBUPL-UHFFFAOYSA-N 436.648 4.554 0 40 IJAB CSc1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220253222 RAUDBXZKZQHTOJ-NSHDSACASA-N 433.382 4.509 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 222454543 DCJYCCDVWSSBOU-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1C 223970258 GWHBEZCRHFYIKN-PKTZIBPZSA-N 433.581 4.655 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)cc1Cl 224038600 ZZLGOEMPTMSGHO-VQTJNVASSA-N 445.997 4.999 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224042691 ZTQIZXPSSSZXSM-QGZVFWFLSA-N 430.976 4.613 0 40 IJAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 224520170 YGVMYALWJQMFLC-UHFFFAOYSA-N 443.994 4.603 0 40 IJAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H]3CCCN(Cc4ccc(F)cc4)C3)ccc21 225174938 PDFIOHBMUFMTLK-KRWDZBQOSA-N 427.545 4.634 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(Cc2ccncc2)cc1 225176041 SRLCEOQEKIEWCO-BWAHOGKJSA-N 437.499 4.983 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2cc(Cl)ccc2Cl)cc1 225212598 PNIUGWDUWZZQJZ-HNNXBMFYSA-N 443.396 4.658 0 40 IJAB CC(C)[C@@H](C)NC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 225228173 CXHNKBLGTNKXSM-CQSZACIVSA-N 443.396 4.734 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 225231903 ZUFCZIYOFVLLLG-PMACEKPBSA-N 428.548 4.625 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 225244121 OPKFKHRNIWMGBP-QFIPXVFZSA-N 430.976 4.833 0 40 IJAB O=C(c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)N1CCN(c2ccccc2F)CC1 225268328 OHHZKECOHLOFMM-UHFFFAOYSA-N 434.902 4.985 0 40 IJAB CCc1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3Cl)N(CC(=O)OC)C2=S)cc1 409074661 WIJYNAAFSZXGQH-ZDLGFXPLSA-N 449.359 4.703 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccccc3C)[C@@](O)(C(F)(F)F)[C@@H]2C1 409357986 LHEHOLSGGIVJAA-ZOCZFRKYSA-N 426.479 4.675 0 40 IJAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Cl)c3)C2=O)c(C)c1 409371172 BILRAAYPAAWYDP-RQZCQDPDSA-N 430.913 4.646 0 40 IJAB Cc1nc(-c2cccc(NC(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)c2)no1 588251575 YPJUJZVRTYENMV-KRWDZBQOSA-N 448.458 4.646 0 40 IJAB CC(C)CC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1 2037901308 DNXQUFKGFVBUTC-UHFFFAOYSA-N 435.008 4.776 0 40 IJAB Cc1cccc(Cc2c(C)cc(C)c(N(CC(=O)O)S(=O)(=O)c3ccccc3)c2C)c1 1646503 UHBBHQFGEXSSFL-UHFFFAOYSA-N 437.561 4.791 0 40 IJAB CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc21 2163740 ABOGTQCGOVHOQF-YBFXNURJSA-N 439.924 4.990 0 40 IJAB Cc1ccc(NC(=O)CSc2ncnc3c2oc2nc4c(cc23)COC(C)(C)C4)cc1 2217630 MJUDGTXNGAMCTJ-UHFFFAOYSA-N 434.521 4.662 0 40 IJAB COc1ccc(CCNc2nc3c(-c4ccccc4)nnn3c3ccccc23)cc1OC 2688953 DKMQENGQNKWHHE-UHFFFAOYSA-N 425.492 4.616 0 40 IJAB Cc1cccc(Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3cc(F)ccc32)c1 2691770 HPQJREHSVJPKRQ-UHFFFAOYSA-N 441.911 4.984 0 40 IJAB CCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)NN1[C@@H](C)CCC[C@@H]1C 3360953 SGQLZFWCKNLAMM-PMACEKPBSA-N 439.625 4.735 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3c(C)cccc3s2)c1 3558904 WPYXPIWEUOZXRP-UHFFFAOYSA-N 437.974 4.541 0 40 IJAB COc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccccc1 6014802 VSMLZDDWBNVULO-UHFFFAOYSA-N 445.563 4.555 0 40 IJAB Cc1ccc(COc2ccc(Cl)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 6459228 PHARLYLCOJQLJD-LPYMAVHISA-N 432.932 4.998 0 40 IJAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(C=C(c3ccccc3)OC2=O)[C@H]1c1ccccc1 8430774 JSEIHGWIRWYXJK-WNCULLNHSA-N 438.483 4.546 0 40 IJAB O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)Nc1ccc(Cl)c(Cl)c1 8735915 XPYLTNLPZWXFIZ-UHFFFAOYSA-N 446.319 4.559 0 40 IJAB CCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(OC)cc3)cc12 8870351 YBMPJAXQGDIAPL-UHFFFAOYSA-N 431.510 4.816 0 40 IJAB CC(C)OC(=O)c1ccc2nc(NC(=O)COc3ccc(Br)cc3)sc2c1 8903743 YODJZCOYSOOPDF-UHFFFAOYSA-N 449.326 4.642 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1Cl 8961070 VFGATJGGQRKOSE-UHFFFAOYSA-N 444.896 4.532 0 40 IJAB O=C(CCC(=O)c1ccccc1)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)o2)c1 9062106 ULYMVHUOPLYRCZ-UHFFFAOYSA-N 440.459 4.591 0 40 IJAB Cn1c(Cc2cccs2)nnc1SCc1nnc(-c2ccccc2Br)o1 9284095 BQWIWSQIGNVTOW-UHFFFAOYSA-N 448.371 4.572 0 40 IJAB COc1ccc(CCN2C(=O)c3ccccc3[C@H]2c2cn(C)c3ccccc23)cc1OC 9355460 MOGFTQQZGLXRPW-SANMLTNESA-N 426.516 4.983 0 40 IJAB O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)N[C@H]1CCCc2ccccc21 9396712 VJUXETMZINZBAV-KRWDZBQOSA-N 431.464 4.624 0 40 IJAB Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)coc2c1 9442616 VEDMTDSTKKCXAP-UHFFFAOYSA-N 438.480 4.862 0 40 IJAB COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2C)N2CCCCC2)cc1 9477498 UTUAGLYJLJAXNN-VWLOTQADSA-N 446.595 4.514 0 40 IJAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@@](C)(c4ccc(Cl)cc4Cl)C3=O)c2cc1C 9584403 QFDNCAPLHBSRTO-QFIPXVFZSA-N 445.302 4.684 0 40 IJAB CN(Cc1ccco1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 9672095 WZIFIJSXGOVRGB-UHFFFAOYSA-N 439.320 4.659 0 40 IJAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nc(C)nc2sc(C)c(C)c12 9789578 PTGIPAZOEGRIGH-UHFFFAOYSA-N 443.594 4.529 0 40 IJAB Cc1nc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)c2)cs1 9987014 XXKWDTWNNUKHOJ-FQEVSTJZSA-N 431.517 4.691 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1 9990835 BAHJNHVYLLSYCX-FNORWQNLSA-N 446.330 4.899 0 40 IJAB O=C(COc1ccccc1F)Nc1c(C(=O)c2ccc3c(c2)OCCO3)oc2ccccc12 10233245 KNVVFTYJBZJRFG-UHFFFAOYSA-N 447.418 4.592 0 40 IJAB COc1ccccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(Cl)cc3)csc21 12371744 ICKOMADQURLDAI-HNNXBMFYSA-N 433.938 4.717 0 40 IJAB O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 12536237 CXRDYMYFOICHDT-BUHFOSPRSA-N 448.953 4.553 0 40 IJAB O=C(CSc1nnc(NCCc2cccs2)s1)N(Cc1ccccc1F)C1CC1 12882257 YHDPUEWBFLHKFY-UHFFFAOYSA-N 448.614 4.677 0 40 IJAB CCOC(=O)C1=C(C)Nc2[nH]c(SCC(C)C)nc(=O)c2[C@@H]1c1ccc(Cl)cc1 13112495 UGBBBPKWAUUROJ-MRXNPFEDSA-N 433.961 4.566 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4F)n12)CCCC3 13499920 DLGAVXYROSKXOG-UHFFFAOYSA-N 426.542 4.894 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C 13668884 WLOCXWHSTQHBEQ-RBUKOAKNSA-N 430.614 4.633 0 40 IJAB COc1cc(C(=S)N2CCOCC2)cc(Cl)c1OC(=O)c1ccc2ccccc2c1 13895481 PEKUZEVCVHJIKP-UHFFFAOYSA-N 441.936 4.729 0 40 IJAB C[C@H]1Cc2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2N1S(=O)(=O)c1ccccc1 15453076 KRUBVEWYDDEKHY-UXHICEINSA-N 448.588 4.578 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)(C)C)cc2)cc1OCC 16753889 GEMYUHZNAZDHCV-UHFFFAOYSA-N 439.512 4.849 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1 16788766 KZMMFBHWVQQLMF-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1 17013405 AEYHKGGGKBVGEH-UHFFFAOYSA-N 442.317 4.737 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)c(C)c1 19132689 XYVOEZWKEUSDQB-LWYYNNOASA-N 446.542 4.505 0 40 IJAB O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3cccc(F)c3F)CC[C@@H]21 19292752 JTQGAMDCNUHKML-ONTIZHBOSA-N 439.531 4.552 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 20040162 PJARYEMKQBGEER-GOSISDBHSA-N 438.549 4.686 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(SC)cc2)n2c1nc1ccccc12 20638349 HFTXQAXZYZDQIE-RTWAWAEBSA-N 437.565 4.674 0 40 IJAB Cc1ccc([C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2)cc1 22509094 VILZMGJJDLVMCY-OAQYLSRUSA-N 428.941 4.539 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)C[C@H]3COc4ccccc4O3)cccc2c1=O 24652205 DVOHDQVLRBMJOI-IBGZPJMESA-N 441.483 4.680 0 40 IJAB O=C(CNc1ccccc1C(=O)Nc1ccc(F)cc1)Nc1ccc(N2CCCC2)cc1 24843425 KYPHAZUQHQYJBQ-UHFFFAOYSA-N 432.499 4.729 0 40 IJAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21 28206607 NWKKLEHCHXTGGJ-UHFFFAOYSA-N 446.450 4.709 0 40 IJAB Cc1cc(I)cnc1NC(=O)C(c1ccccc1)c1ccccc1 32125140 GGOKIRAFUIFOFM-UHFFFAOYSA-N 428.273 4.765 0 40 IJAB CCN(C(=O)CCn1c(=O)n(CC)c2ccccc21)c1nc2cc(Cl)ccc2s1 32847851 CMDQLWVQTYDNEV-UHFFFAOYSA-N 428.945 4.529 0 40 IJAB O=C(Nc1ccc(OC(F)F)cc1)c1nn(-c2ccccc2F)cc1Br 32932069 QTJIKBBAMZTSOX-UHFFFAOYSA-N 426.192 4.628 0 40 IJAB Cc1ccccc1-c1noc(-c2cn(C)c3cc(N4CCC(C)CC4)c(F)cc3c2=O)n1 33256000 LNAQKNIIKYGXJP-UHFFFAOYSA-N 432.499 4.939 0 40 IJAB C[C@H]1C[C@@H](C)CN(C(=O)c2sc(-c3ccccc3)cc2OCC(=O)N2CCCCC2)C1 40145377 LDTQCUCTSFXDCE-KDURUIRLSA-N 440.609 4.925 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 41076898 VITFBQGJDBOTAX-NRFANRHFSA-N 445.544 4.783 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(Cc2ccc(Br)cc2)CC1 44933027 IHAQIEATPUVUEV-JOCHJYFZSA-N 427.386 4.855 0 40 IJAB O=C1c2ccccc2N[C@]2(C(=O)Nc3c(C(F)(F)F)cccc32)N1c1ccc(Cl)cn1 48286851 BUVLRRDLUVFANU-FQEVSTJZSA-N 444.800 4.631 0 40 IJAB COc1ccc(CC[C@@H](C)NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 60137691 IQQCLWLCFCXJRS-NLFFAJNJSA-N 430.548 4.694 0 40 IJAB O=C(Nc1c(Br)cc(Br)cc1Br)c1cscn1 62658559 BJUWWDWQEGJMDN-UHFFFAOYSA-N 440.942 4.683 0 40 IJAB O=C(CCC1CCCC1)N1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ccccc23)C1 72352311 GFWRVHYRQORNFT-IBGZPJMESA-N 440.609 4.660 0 40 IJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 95482333 NONNULITZKWIFM-OAHLLOKOSA-N 444.329 4.508 0 40 IJAB CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102345431 SYCWZYNGUUMWOW-USJZOSNVSA-N 443.496 4.582 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccccc2Cl)cc1 197641545 IQISFANLNMPSRT-UHFFFAOYSA-N 434.989 4.683 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)N(c1cccc(C)c1)S(C)(=O)=O 220515262 MCYUYBIMWZPIPO-PGRDOPGGSA-N 430.614 4.715 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 220673099 VUHPLLWUSICSQQ-OAQYLSRUSA-N 432.586 4.700 0 40 IJAB CCCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881639 FRUARPLMTWKCDK-KRWDZBQOSA-N 434.939 4.582 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223074424 CPQKWLSUZDERLZ-HSZRJFAPSA-N 446.588 4.518 0 40 IJAB COc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1C(C)C 223335895 QYBLOBYPCDHLOF-SFHVURJKSA-N 444.597 4.602 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1C 223416450 CFCLRPRGNVZJIT-OAHLLOKOSA-N 443.396 4.562 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223481504 KYUDNLVYLBPDOS-REWPJTCUSA-N 430.614 4.651 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224074649 URMREJBCTBWKNN-QFIPXVFZSA-N 432.967 4.788 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NCC(C)C)cc1 224197561 ZWVIZLGLEOZJIA-OAQYLSRUSA-N 432.564 4.717 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224230116 ZAAMUFLQMFVEBU-VWLOTQADSA-N 436.596 4.802 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224307258 PMJZEKLELROYDQ-HXUWFJFHSA-N 436.980 4.656 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl 225518975 RXLHMMGAJANDGF-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB Cc1cccn2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccccc5Cl)o4)C3)nc12 257247273 IYGDUHOFTXKRQO-SFHVURJKSA-N 434.927 4.895 0 40 IJAB CC(C)(C)C(=O)N[C@H](c1nccs1)[C@H]1CC[C@H](CNC(=O)Cc2ccccc2F)CC1 257258439 KTVUKQXAEBFJBE-FIKGOQFSSA-N 445.604 4.651 0 40 IJAB COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)c(OC)c1 408633819 PSLLPUTZYDJFHS-IUXPMGMMSA-N 448.884 4.634 0 40 IJAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408660993 AJXCMIKFJOWHHI-UHFFFAOYSA-N 437.323 4.847 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408676215 AMDGEHDKCGAXSQ-HZVDNRATSA-N 443.330 4.582 0 40 IJAB CSc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)c1 409182638 MFZKCCLXNCDAEJ-UHFFFAOYSA-N 429.881 4.930 0 40 IJAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CC[C@H]1CCCO1)CCOCCO2 643573736 LMZXSRHSJOJFKA-RUZDIDTESA-N 437.580 4.537 0 40 IJAB Cn1ccnc1COc1ccc(CN2CCc3c(Cl)ccc(Br)c3C2)cc1 1560187875 QMTABVATVLACMN-UHFFFAOYSA-N 446.776 4.973 0 40 IJAB Cc1ccc(CN2CCC(N3C(=O)NCCc4ccccc4[C@@H]3c3ccccc3)CC2)o1 1615530246 UJZXLJPYQBAQRD-SANMLTNESA-N 429.564 4.910 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccc(C)c2)cc1 1357280 QMOHKEAPMAQOAH-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB CCOC(=O)c1cnn(-c2nc(-c3ccc(Br)cc3)cs2)c1C(F)(F)F 1398881 IJJFXUJAHBJWMW-UHFFFAOYSA-N 446.248 4.954 0 40 IJAB Cn1c(CON2C(=O)c3ccccc3C2=O)cnc1SCc1ccc(Cl)c(Cl)c1 1400586 QYKYKIGPNYMIDF-UHFFFAOYSA-N 448.331 4.747 0 40 IJAB CCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 2704243 FFSVWJVRAAPUPT-XMMPIXPASA-N 448.563 4.696 0 40 IJAB CC(=O)c1ccccc1OCCSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 3504331 HQNDFXRWYMMTDJ-MRXNPFEDSA-N 429.567 4.559 0 40 IJAB CCOCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(C)cc23)sc2c1CCC2 8611958 OWBIQWCJPVCSNJ-UHFFFAOYSA-N 440.565 4.629 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2 8670944 DOIYDADRICFCFL-UHFFFAOYSA-N 442.600 4.866 0 40 IJAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2ccc(C)cn2)cc1OC 8916929 XMFOCBKQUOBBFF-RFBIWTDZSA-N 445.475 4.647 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 9354555 LRZLAIFFEOEJNG-UHFFFAOYSA-N 439.562 4.732 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc1 9364040 HGZSZBOEJJDKFD-UHFFFAOYSA-N 426.567 4.819 0 40 IJAB O=C(CSc1nnc(NC(=O)c2cc(Cl)cc(Cl)c2)s1)Nc1ccccc1 9364057 HABVBDLLBJBQSD-UHFFFAOYSA-N 439.349 4.828 0 40 IJAB Cc1ccc2[nH]c(C)c(CCNC(=S)Nc3ccc(I)cc3)c2c1 9382782 XINLIISQBQPVSH-UHFFFAOYSA-N 449.361 4.918 0 40 IJAB Clc1ccccc1-n1c(SCc2nnc(-c3ccccc3)o2)nnc1N1CCCC1 9465722 XFQYWWWZXWIJGJ-UHFFFAOYSA-N 438.944 4.863 0 40 IJAB CCOc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1 9684548 CVKBNVSKCGTJPG-UHFFFAOYSA-N 425.535 4.532 0 40 IJAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)ccc1OC(C)C 11451268 DTEDYORPSWYWLJ-UHFFFAOYSA-N 437.521 4.743 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nc2ccccc21 11490366 MVOZYMKYTRGWSP-IBGZPJMESA-N 437.609 4.645 0 40 IJAB Cc1cc(Cl)ccc1OCc1nnc(S[C@H](C)C(=O)N(C)C)n1C1CCCCC1 11512118 RFDQKQGHAUQGQE-OAHLLOKOSA-N 437.009 4.893 0 40 IJAB COc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1OC 12140934 QRPVHXQTRLDBDE-UHFFFAOYSA-N 433.961 4.565 0 40 IJAB COc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)c1 12140946 OKKHZBQRJMPGSB-UHFFFAOYSA-N 448.386 4.666 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241770 NFIRPTNLBWTSGM-SFTDATJTSA-N 434.515 4.665 0 40 IJAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3C)c3ccccn23)c1 12342157 BHCSJTUYDJTNFT-UHFFFAOYSA-N 433.895 4.975 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)Cn3c(-c4ccc(Cl)cc4)n[nH]c3=S)o2)cs1 12619694 JZVRLAUJSXTBRO-UHFFFAOYSA-N 445.957 4.602 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1 12636372 LSOVHDLUNPNQDW-OAQYLSRUSA-N 438.528 4.514 0 40 IJAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12781012 GHBOSSHBKBTSBH-HNNXBMFYSA-N 428.337 4.681 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)c1csnn1)c1ccc(F)cc1 12867707 AGJTVMFJPQJIHW-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(OC)c2)cc1 13026624 UMQRPMXMNHTSNU-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 13879572 AXQPQAOSZGHHSX-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB C[C@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C12CC3CC(CC(C3)C1)C2 14251671 UNABDHQHUWJTBD-NGVVTVSOSA-N 439.625 4.517 0 40 IJAB Cc1ccc(CNCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)cc1 16046589 MXPCWDMWZROJKY-UHFFFAOYSA-N 446.576 4.760 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 17098680 UMGONVCQBKRRGN-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB COc1cccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3C)c1 17148900 ZAEUXHDCMLAXHG-UHFFFAOYSA-N 428.540 4.575 0 40 IJAB CCN(Cc1cnn(-c2ccc(C)cc2)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)N(C)C)cc2)C1 19712701 DHCDXFSVKOHYGR-FTJBHMTQSA-N 446.595 4.625 0 40 IJAB COc1ccc(CNC(=O)c2cnc(C)nc2[C@@H]2CCCCN2Cc2ccccc2C)cc1 19767065 IAWGMMUZHDKWLT-VWLOTQADSA-N 444.579 4.759 0 40 IJAB COc1ccccc1-c1nnc(CSc2nnc(-c3cc(Cl)ccc3OC)o2)o1 19929152 YPKFRQRQRDPSDI-UHFFFAOYSA-N 430.873 4.750 0 40 IJAB O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20714101 XEWHEEQHGIOEQJ-SANMLTNESA-N 443.522 4.840 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1C 21935905 LFGNKUYENQRIQX-VQTJNVASSA-N 434.565 4.760 0 40 IJAB CC(C)c1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 22394928 XUHMUWNEKNVJNG-SFHVURJKSA-N 430.614 4.751 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(I)cc2C)cc1 22509682 DQDYNARELNDAES-LBPRGKRZSA-N 427.307 4.728 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(C(C)C)c3cnn(-c4ccc(C)c(C)c4)c23)no1 23137822 ZJXCSXCLEHEPOQ-UHFFFAOYSA-N 436.541 4.583 0 40 IJAB O=C(Cn1c(N2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc21)c1ccccc1 23508294 OKFKHUSURYSPGT-FMIVXFBMSA-N 436.559 4.755 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 24612057 KSTCGPLWYNUGPK-UHFFFAOYSA-N 428.598 4.518 0 40 IJAB CCc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(CC)ccc3o2)N2CCCCC2)cc1 28402814 NJIBIBUHNDSRTR-HSZRJFAPSA-N 432.564 4.875 0 40 IJAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc4cc[nH]c4c3)c3ccccc3C(=O)N2C)cc1 40288160 FKEIQBHFUIJSNU-ZEQRLZLVSA-N 425.488 4.726 0 40 IJAB O=C(Cn1cnc2c(sc3ccccc32)c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 57508024 SCVIOVHJZROLRE-UHFFFAOYSA-N 437.830 4.922 0 40 IJAB O=C(CNc1ccccc1N1CCCCC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 57752730 JJDUMWFKQUCGBT-JOCHJYFZSA-N 435.568 4.614 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)[nH]n2)cc1 72331249 RHUQLPSZLAZVJN-UHFFFAOYSA-N 438.959 4.871 0 40 IJAB CCCOc1c(Br)cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cc1OC 89960253 AMVRACRJYNFKJC-LICLKQGHSA-N 446.297 4.600 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100802336 ZWTCZQVDMNQUBP-DUOCMMSMSA-N 441.572 4.581 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1cc(C)ccc1C 102344471 DPBLHHWDOSBSEZ-SAKMYQHLSA-N 439.533 4.588 0 40 IJAB O=C(Oc1ccccc1)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 102539509 OLVTUVGURROYJI-NKKJXINNSA-N 425.484 4.979 0 40 IJAB Cn1ccnc1[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(F)(F)F 103929741 RVJVXPPCISKHTR-IEZIYOHYSA-N 435.284 4.691 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220441181 IJYUNUBJYGAMKO-LBPRGKRZSA-N 447.409 4.899 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1SC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220687527 HURRZUKCZJGVKY-HNNXBMFYSA-N 447.409 4.899 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 222587489 ANNYKQCCUWUPKL-JOCHJYFZSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 223086906 NUYQHPWSPLGOKI-CVEARBPZSA-N 436.980 4.903 0 40 IJAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223547058 QADBJFUYSYCNEZ-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c(C)c1 224160692 CVAHSCIALHCPOC-SFHVURJKSA-N 440.540 4.759 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)c1 224526702 WKOAWMFDHHNMAH-GOTSBHOMSA-N 430.533 4.710 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224959784 PNSKAFZREXEJJY-AREMUKBSSA-N 446.566 4.923 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1C 225441217 BZNMPBIHHSOLNT-ZOLHPDHPSA-N 432.520 4.559 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225459350 UVCIHVPLJCBGQX-OFNKIYASSA-N 426.626 4.950 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225549755 GCUCYIOTWNBPRC-GOSISDBHSA-N 433.017 4.905 0 40 IJAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 225644160 BABKIMXASPCDSP-UHFFFAOYSA-N 442.968 4.892 0 40 IJAB CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225934986 ZXEYMDDMTPJAQC-UHFFFAOYSA-N 438.549 4.745 0 40 IJAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3ccccc32)cc1OC 226819963 PKSTZXLUZOVZLV-UHFFFAOYSA-N 443.503 4.798 0 40 IJAB CN1C(=O)C2(CCN(Cc3ccccc3N3CCCCC3)CC2)C[C@@H]1Cc1cccc(F)c1 257202299 ALESNDXYIYNBKT-VWLOTQADSA-N 449.614 4.872 0 40 IJAB CCOc1cc(C(=O)O)ccc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2cccc(Cl)c2)O1 257211595 BZMFWFAEKUZGHC-XJUOHMSHSA-N 431.916 4.925 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)C[C@@H](Oc3ccccc3)CO4)CCOCC2)c1 257273472 NGSNCZLWSVXMSF-RUZDIDTESA-N 449.591 4.581 0 40 IJAB CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2cc(C)ccc2C(=O)O)cc1 257340133 ZERVPADEHZJJES-UHFFFAOYSA-N 433.504 4.700 0 40 IJAB COc1ccccc1NC(=O)COc1ccc(CNc2ccccc2Cl)cc1OC 408556391 KEFMUFRFCMBLKT-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB CN(C)[C@H](CNC(=O)NCc1ccccc1COCc1ccccc1)c1ccc(F)cc1 615395040 YZYWSGNYJOHVIK-RUZDIDTESA-N 435.543 4.645 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1 643564745 CWDCYSCBWKRHAO-OAQYLSRUSA-N 434.580 4.528 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1 1221508 ZUVIPJHGGPDUCT-CQSZACIVSA-N 434.477 4.714 0 40 IJAB CC(=O)Nc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)ccc1C 1326535 TYTYBBRYOVGYRG-CRAIPNDOSA-N 447.417 4.656 0 40 IJAB O=C(CSc1nnnn1-c1ccccc1F)N1c2ccccc2Sc2ccccc21 1340436 FVAHEZJIULXRMG-UHFFFAOYSA-N 435.509 4.723 0 40 IJAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCc1c[nH]c2ccccc12 2150195 SXFLNKHARHCSKR-UHFFFAOYSA-N 438.483 4.679 0 40 IJAB biogenic Cc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(C)cc3)n2)cc1 2258982 UXNZPEAKNNMPNK-UHFFFAOYSA-N 444.607 4.617 0 40 IJAB Cc1sc2nc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n(-c3ccccc3)c(=O)c2c1C 3291783 CWRHYEULZIIYNA-KBXCAEBGSA-N 441.622 4.851 0 40 IJAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1nc2c(C)cc(C)cc2s1)C(C)C 3395167 CKKRVJJVYABIKT-IBGZPJMESA-N 425.554 4.705 0 40 IJAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1 6147877 QNEFREZWLOPPNW-UHFFFAOYSA-N 448.548 4.811 0 40 IJAB COc1ccc2oc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c(C)c2c1 8824299 YYSCGYVTFRHMOU-UHFFFAOYSA-N 434.414 4.858 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 8836691 PQBXYXROTBRQDF-QGZVFWFLSA-N 439.519 4.559 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cccc4cccnc34)cc2)c1 9415346 CEJSHBHMHBAOJG-UHFFFAOYSA-N 427.460 4.513 0 40 IJAB Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(F)c(Cl)c4)c3C)ns2)cc1C 9638702 NSJRWACONVOACZ-UHFFFAOYSA-N 442.907 4.756 0 40 IJAB CNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccc(OC)cc4)nn13)CCCC2 9737643 FHMNOAUDKUIEEZ-UHFFFAOYSA-N 446.576 4.622 0 40 IJAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(Cn2nnc3ccccc32)cc1 9783459 YCIOERJRINKHBO-UHFFFAOYSA-N 426.476 4.773 0 40 IJAB Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc(Cl)cc1Cl 9823924 OZRWSHANUTZGDY-UHFFFAOYSA-N 439.302 4.957 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1c(-c2ccc(F)cc2)nc2sccn12 9865414 YYAIIIQLVRHPEH-UHFFFAOYSA-N 446.301 4.982 0 40 IJAB C[C@H](Oc1ccccc1)C(=O)n1nc(NCc2cccs2)nc1NCc1cccs1 9907568 WACHDALWNLVHBW-HNNXBMFYSA-N 439.566 4.733 0 40 IJAB Clc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)c1 10337126 JJBOCXGMUDQVLG-LEWJYISDSA-N 449.301 4.935 0 40 IJAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NC2CCCC2)cc1 10363360 KWCJIDYAUIGTKF-UHFFFAOYSA-N 441.380 4.632 0 40 IJAB Cc1sc2nc(C(C)C)n([C@H]3CCCN(C(=O)Cc4ccc(F)cc4)C3)c(=O)c2c1C 12184167 VFSFDOAFUITANE-IBGZPJMESA-N 441.572 4.744 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CC(C)(C)NC2(C)C 12378185 NJWFCDGHXVTJOF-UHFFFAOYSA-N 429.567 4.556 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 12550169 RCSVQCSCHSUYGX-ACJLOTCBSA-N 448.748 4.509 0 40 IJAB COc1ccc2c(C)c(CCC(=O)OCc3cc(-c4cccs4)on3)c(=O)oc2c1 12835940 KOZQZLIBTLIXAQ-UHFFFAOYSA-N 425.462 4.503 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1C 12868728 QGQWRHKXKRVJNE-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)COc3ccc(Cl)cc3Br)o2)cs1 12904725 AMBNACHHAHRTLQ-UHFFFAOYSA-N 441.734 4.823 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12 13014547 ASJJQNYUVZAKMS-UHFFFAOYSA-N 436.577 4.974 0 40 IJAB O=C1CSc2ccc(C(=O)NC[C@H](c3cccs3)c3c[nH]c4ccccc34)cc2N1 13015642 UKCLYXBHEDDWEB-KRWDZBQOSA-N 433.558 4.836 0 40 IJAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2)c1OC 13026086 QXYXSSVVGRALIM-HSZRJFAPSA-N 448.519 4.744 0 40 IJAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 13141173 ORYRAMZTHNTFCP-JOCHJYFZSA-N 442.302 4.552 0 40 IJAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4C(c5ccccc5Cl)=NO[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 13719711 VOBRPUMLTGDMEW-NWHBDHKZSA-N 442.902 4.668 0 40 IJAB CCCCN1C(=O)[C@@H]2CS[C@H](c3ccc(OC)c(COc4ccccc4F)c3)N2C1=O 13758919 NOWUBPCUQAMEMO-PGRDOPGGSA-N 444.528 4.592 0 40 IJAB Cc1ccc(Sc2ccc(/C=C3\NC(=O)N(CC(=O)Nc4ccccc4)C3=O)cc2)cc1 14009965 XEONWLCHFIWLMD-JCMHNJIXSA-N 443.528 4.678 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c(OC)c1 14200698 YFYHFRNPLJQWRE-UHFFFAOYSA-N 429.476 4.693 0 40 IJAB O=C1CCCN1Cc1nnc(Sc2ncnc3scc(-c4ccc(Cl)cc4)c23)o1 14234217 CKJDAJIIUGRWHS-UHFFFAOYSA-N 443.941 4.668 0 40 IJAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1ccc(F)c(Cl)c1 15881946 QLBZJEQCIYYZKH-UHFFFAOYSA-N 433.940 4.962 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)c1csnn1)c1cccc(Cl)c1 15935674 DRHQHTARCAHXNN-LJQANCHMSA-N 444.944 4.622 0 40 IJAB Cc1cccc(C(=O)N[C@H](OC[C@H]2CCCN3CCCC[C@@H]23)C(Cl)(Cl)Cl)c1 16041361 CLNSIKDNQYFEGP-ZIFCJYIRSA-N 433.807 4.702 0 40 IJAB biogenic Cc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)c1C 16840365 RNTXNQFWTDXNGJ-UHFFFAOYSA-N 446.482 4.577 0 40 IJAB COc1ccc2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc2c1 19309311 ZZHSARREGFXNJT-UHFFFAOYSA-N 440.543 4.709 0 40 IJAB biogenic O=C(Cc1ccccc1)N1CCC[C@@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 19695660 PNDPEONLMCSRMZ-HXUWFJFHSA-N 443.526 4.658 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CCCN2CCc1ccccn1 19706238 QBZCGEMZLOAJEZ-DEOSSOPVSA-N 447.627 4.809 0 40 IJAB COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccc(F)cc3)c2=O)cc1 20354884 VYWLSYWYCQGTTA-UHFFFAOYSA-N 432.476 4.563 0 40 IJAB Fc1ccc(-n2ccc(C3=NO[C@@H](CNc4ncc(C(F)(F)F)cc4Cl)C3)n2)cc1 20404918 LQDIEEPWSQXNJN-CQSZACIVSA-N 439.800 4.684 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C 20484128 TUOZQCXNPKLQLL-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC(C)CC3)c(O)n2n1 22853286 URMQYSSKDVRDAV-INIZCTEOSA-N 435.391 4.643 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)Cc2csc(COc3ccc(F)cc3)n2)cc1 22980937 SNUUETRXTUCCIB-NRFANRHFSA-N 426.513 4.776 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26089794 BVALSUZYYOCXNL-UHFFFAOYSA-N 437.546 4.577 0 40 IJAB CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCC3 28446096 APKPQXLLIMVQGH-UHFFFAOYSA-N 441.622 4.595 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)C1CCN(C(=O)c2ccsc2)CC1 30557799 IANIPAXUEZVWDZ-UHFFFAOYSA-N 426.626 4.874 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 30939523 JXDJDSWHDYMVII-UHFFFAOYSA-N 448.394 4.984 0 40 IJAB CCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4c3oc3ccccc34)C2)cc1 33290502 COGLKPOQEHZNSU-IBGZPJMESA-N 444.535 4.698 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 33621364 YDXBRTDYAYHFKI-UHFFFAOYSA-N 434.879 4.775 0 40 IJAB COc1ccc(NC(=O)c2ccc(NCc3nc(-c4ccccc4OC)no3)cc2)cc1 39987684 MDHOFXMVVOABIY-UHFFFAOYSA-N 430.464 4.618 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3sccc3C)C(C(=O)OC(C)C)=C2C)cc1OC 40050432 RKKZMCODAPQUHZ-IBGZPJMESA-N 446.594 4.735 0 40 IJAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)c1C 67218375 SCHCUKMSFXVEJK-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB O=C(N[C@@H]1CS(=O)(=O)c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1 72288208 UXMZFTSCMDTVBI-LJQANCHMSA-N 431.435 4.631 0 40 IJAB COc1ccc(OCCc2cc([C@H]3CCN(Cc4cccc5ncccc45)C3)n[nH]2)cc1 72371722 KKJRBQRPXWFIFX-FQEVSTJZSA-N 428.536 4.578 0 40 IJAB CCOC(=O)/C=C1\N[C@@]2(C)CCCC[C@H]2[C@]12C=C(C)[C@H](c1cc(C)ccc1OC)CC2=O 85408702 WQVSDWDDNOWAJV-ZTNWDKIUSA-N 437.580 4.992 0 40 IJAB COc1c(C=O)ccc(OC(=O)c2ccc(OC(=O)c3ccccc3C)c(C)c2OC)c1C 90515644 WEDUXPDJICNHCI-UHFFFAOYSA-N 448.471 4.880 0 40 IJAB O=C(Nc1c(F)c(F)c(F)c(F)c1F)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102574549 WERLURZLUWJOSE-OQJDRJCXSA-N 446.807 4.561 0 40 IJAB COc1ccc(S(=O)(=O)NC2CCCCCC2)cc1NC(=O)c1cccc(Cl)c1 107993790 YAUJLYYOTCZYLK-UHFFFAOYSA-N 436.961 4.602 0 40 IJAB COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O 205775651 DKPHGZRBNRSGLR-FYJGNVAPSA-N 433.485 4.628 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)NCCCc2ccc(C(C)C)cc2)S(C)(=O)=O)c1 222575858 NDGKKWIQESKPNP-UHFFFAOYSA-N 444.641 4.722 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(C)c(C)c1)S(C)(=O)=O 222960661 LKXXPSQJKZNFEG-CYFREDJKSA-N 442.625 4.604 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223062387 MHQXJSXDEQPNKN-SFHVURJKSA-N 428.598 4.509 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223282406 KAHDETPWLKRATO-SFHVURJKSA-N 427.759 4.743 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)ccc1Cl 223309343 IGMOUFMVPFRFHQ-LJQANCHMSA-N 449.956 4.632 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 223413262 CPLZELVHYLQKOW-OAQYLSRUSA-N 449.016 4.774 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223820703 OMHUYYCFSWDTET-GOSISDBHSA-N 442.987 4.757 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223978764 RQPRDECLXBTWHP-KRWDZBQOSA-N 442.968 4.892 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224305241 OTAKMEMLVUWMRK-IBGZPJMESA-N 428.548 4.517 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N(C)Cc3cccs3)c2)cc1 224507599 VBAUDSYHUCCXHD-UHFFFAOYSA-N 448.997 4.807 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(C)n1-c1cccnc1 224561299 JJXVYSMXDKCPBK-ZEQRLZLVSA-N 441.560 4.761 0 40 IJAB CCOC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224683341 IBULQJVPFLRIQO-UHFFFAOYSA-N 425.506 4.546 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 225189460 WBDCUWYFCZVDCS-FQEVSTJZSA-N 428.548 4.627 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225194256 WOUWUFJBOLFFCY-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 225639585 QYNAMMURKGNPBC-OXJNMPFZSA-N 434.939 4.580 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 225712095 KTIGAYHHPQYMNA-GOSISDBHSA-N 445.401 4.571 0 40 IJAB Cc1cc(Nc2nc(C)c(C)s2)cc([C@@H]2CCN(C(=O)COc3ccccc3F)C2)n1 257263045 LOCYQOYDSZMNIP-QGZVFWFLSA-N 440.544 4.741 0 40 IJAB COc1cccc2[nH]c(C(=O)NC[C@H]3CC[C@H](c4nnc(-c5ccc(C)nc5)o4)CC3)cc12 257289776 QADATVXMGDXNLY-QAQDUYKDSA-N 445.523 4.634 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260922317 GFULXTQKRXUZPD-WMZHIEFXSA-N 442.625 4.604 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(F)c3)c(C)c2)cc1C 408675246 TXLQOJJJCGRHNK-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(OC)c3)nc2-c2cccc(C)c2)cc1 408698189 LYBSZIMLQONCJF-UHFFFAOYSA-N 428.492 4.902 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(F)cc1 409215210 YQTBDZNTPNMNMK-GOSISDBHSA-N 438.572 4.685 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)c1 687351 WYVVRDXBINDAEP-UHFFFAOYSA-N 445.386 4.901 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2cccc(C)c2)c1C 871439 KDVMFZFHXJRRBN-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB COc1ccc(CN(Cc2ccccc2F)C(=O)c2cc3cccc(OC)c3oc2=O)cc1 1342160 CXNYSHSJWWMGRG-UHFFFAOYSA-N 447.462 4.792 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1c1nccs1 2249994 VBDXNUGEJIESGP-MRXNPFEDSA-N 439.290 4.762 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1F 3024288 OBAXRARMEWAIMY-UHFFFAOYSA-N 431.316 4.559 0 40 IJAB COCCNC(=S)c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 3223890 XTADEZIGGWOFHT-UHFFFAOYSA-N 430.577 4.718 0 40 IJAB COc1cc(C(=O)OC[C@@H]2CCCN3C[C@@H](C4CCCCC4)C[C@H]23)cc(OC)c1OC 4028975 DQQSJVFAXXWRKE-SESVDKBCSA-N 431.573 4.550 0 40 IJAB biogenic Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21 4123130 FGXHBZUULJWVPA-MUUNZHRXSA-N 436.511 4.793 0 40 IJAB CC(C)C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 5944537 YFJVNOGDYVZBHK-UHFFFAOYSA-N 447.835 4.957 0 40 IJAB CC[C@@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F 6631940 STQAOONVQUCQKU-HONMWMINSA-N 430.858 4.734 0 40 IJAB CC(C)(C)c1ccc(C2=N/C(=C\c3cc4c(cc3Br)OCO4)C(=O)O2)cc1 8387312 LTOUMTJOXADPIQ-PXNMLYILSA-N 428.282 4.820 0 40 IJAB COc1cc2c(cc1NC(=S)NC(=O)c1c(OC)cccc1OC)oc1ccccc12 8691972 YRMRRNYGOQLNIB-UHFFFAOYSA-N 436.489 4.739 0 40 IJAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)N1CCc2ccccc21 8893485 JOSBLUQENNGDFP-QGZVFWFLSA-N 430.533 4.656 0 40 IJAB CSc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 8944109 TVNWZZNRNAHOMH-UHFFFAOYSA-N 438.574 4.802 0 40 IJAB Cc1ccc(C)c(Nc2nc(N3CCN(c4cccc(Cl)c4)CC3)nc3nccnc23)c1 9074908 CVYOWJQSCJJRPC-UHFFFAOYSA-N 445.958 4.760 0 40 IJAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(OCC)c(OCC)c1 9184758 ZQJUZISSBBDYPO-DEOSSOPVSA-N 435.524 4.843 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3ccccn23)cc1OC 9316829 WUWMOSYCZPYTNU-UHFFFAOYSA-N 449.894 4.675 0 40 IJAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1C1CCCC1)NC1CC1 9384729 NXKDGOQEJLGXNW-UHFFFAOYSA-N 425.579 4.611 0 40 IJAB Cc1nc(-c2cccc(NC(=O)c3ccccc3S[C@H]3CCS(=O)(=O)C3)c2)cs1 9512631 HPSOEISNGGEAFJ-KRWDZBQOSA-N 444.603 4.650 0 40 IJAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1cc(Br)ccc1Cl 9763038 MTRORDFQTDCVKJ-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3c(-c4ccccc4)noc3C)n2)s1 9819445 HQIYBAJJBONNMQ-UHFFFAOYSA-N 438.534 4.723 0 40 IJAB C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1sccc1C(N)=O 9885048 FSEBRIALFHRILT-LLVKDONJSA-N 440.575 4.638 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)Nc4ccc5c(c4)NC(=O)[C@@H](C)O5)sc32)cc1 9914414 HHYSJQWURLPSNO-OAHLLOKOSA-N 446.532 4.735 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)[C@@H](C)c4ccccc4)C3)cc2n1 12257534 WWMZVRIFIVOROT-RDJZCZTQSA-N 430.474 4.820 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cs2)cc1OC 12547199 KFYJAEBQRWXNBY-HNNXBMFYSA-N 434.521 4.504 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OC)c(Br)c1 12790802 GFTPYRTYSSIUQH-UHFFFAOYSA-N 448.235 4.754 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1cc(C)cc(C)c1 12869404 GTDARZJZLWULTK-HXUWFJFHSA-N 440.569 4.749 0 40 IJAB COc1cc(CC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc(OC)c1OC 12897285 LWRBSOPQNICUIJ-UHFFFAOYSA-N 426.538 4.942 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)[C@@H](Sc1ncnc2[nH]cnc12)c1ccccc1 13578802 NRBZHTTXCTVXDG-INIZCTEOSA-N 429.427 4.844 0 40 IJAB CC(C)NC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584309 YQWLHLSCEPAMHQ-UHFFFAOYSA-N 436.986 4.659 0 40 IJAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 14013585 AOWLWVQSVNNLSB-STQMWFEESA-N 431.587 4.820 0 40 IJAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 14269149 LNWMJSGQMPOUST-UHFFFAOYSA-N 443.370 4.507 0 40 IJAB c1ccc2c(-c3nnc(SCCCc4nc(-c5ccncc5)no4)n3C3CC3)c[nH]c2c1 14729524 WIVFAACGHPXFJM-UHFFFAOYSA-N 443.536 4.931 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)ccc21 14896654 KIPJKFSENFETFW-UHFFFAOYSA-N 428.517 4.762 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2ncsc2c1 17974258 MUUSNOSZYQVSRS-UHFFFAOYSA-N 427.835 4.679 0 40 IJAB COc1cccc(CN(Cc2ccccn2)Cc2cn(C(C)=O)c3ccccc23)c1OC 19023210 ZORHNVKAVRMYKF-UHFFFAOYSA-N 429.520 4.916 0 40 IJAB Cc1onc(C(C)C)c1C(=O)N1CCC[C@H](c2cc(C(F)(F)F)c3c(C)noc3n2)C1 19564048 VNHSAVFRBVCVKU-ZDUSSCGKSA-N 436.434 4.990 0 40 IJAB CNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)CCc2ccccc2)C1 19591437 BOSDUPQKFCTMRQ-SANMLTNESA-N 432.589 4.555 0 40 IJAB Cc1cccc(CN2CCCC[C@@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)c1 19764967 GPGUKNSUVUNMQS-XMMPIXPASA-N 432.543 4.890 0 40 IJAB CSc1nc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc2n1 20405450 BEEZUYKNZFJOAT-UHFFFAOYSA-N 439.894 4.746 0 40 IJAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2C[C@@H]1C 20449248 CLZIQKSXHQSXPR-KRWDZBQOSA-N 436.533 4.832 0 40 IJAB COc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3cccc4ncccc34)s2)c1 22361920 NIWVNRUXWUKWAJ-CYBMUJFWSA-N 437.550 4.958 0 40 IJAB Cc1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3cccc(Cl)c3)n2)cc1Cl 23242926 GDVAXVBTXBCRLR-UHFFFAOYSA-N 434.348 4.859 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cccc(C(=O)N(C)C)c4)cc3)o2)c1 30871024 OUOQYFQBPXGPEX-UHFFFAOYSA-N 426.476 4.666 0 40 IJAB O=C(CSc1nnc(C2CCCCC2)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32573803 CYSUJMROIZCDLR-GOSISDBHSA-N 443.569 4.734 0 40 IJAB COc1cccc([C@@H](NC(=O)N[C@@H](c2ccc(Cl)cc2)C(C)C)c2nccn2C)c1 40071229 RRAYDFHLEBPKRC-NHCUHLMSSA-N 426.948 4.868 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(Oc3cnccn3)cc2)c(Br)c1 48332735 XHFQGDYJXMJGBX-AWEZNQCLSA-N 428.286 4.746 0 40 IJAB CC(=O)Nc1ccc2c(COc3ccc(C(=O)c4ccc(F)cc4)cc3)cc(=O)oc2c1 49579013 KBADPJSQTVNUOY-UHFFFAOYSA-N 431.419 4.701 0 40 IJAB C[C@H](NC(=O)Nc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 57015959 BEOGQCISYQTHMW-FDDCHVKYSA-N 438.572 4.961 0 40 IJAB COc1cccc(CNC(=O)CN2CCC[C@@H]2c2nc(-c3ccccc3)c(C(C)C)o2)c1 72308408 APBGEOTUZWDZPT-JOCHJYFZSA-N 433.552 4.927 0 40 IJAB C=Cn1cc(CN2CCC[C@@](Cc3cc(-c4ccccc4C)no3)(C(=O)OCC)C2)c(C)n1 72394048 AVXPEZQSHCMTPJ-SANMLTNESA-N 448.567 4.643 0 40 IJAB Cc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1C 101093131 OOXRESWNZGILQC-MTPGRUBUSA-N 427.932 4.637 0 40 IJAB CCc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c(C(=O)OC)c1-c1ccccc1 102403563 VKKGASBUOOQNLP-LNMJFAINSA-N 439.533 4.616 0 40 IJAB Cc1nn(-c2ccccc2)c(O)c1[C@H](c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O 102835780 LYFIHZBKDGUDCL-RUZDIDTESA-N 436.515 4.854 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@H]1c1cccs1 103828695 FUZOYDOLFXFNEL-SFHVURJKSA-N 449.985 4.611 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C 106396579 KLODISFKYOGFSX-UHFFFAOYSA-N 437.352 4.837 0 40 IJAB CCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 113933802 NLMIATFEQOFRFV-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB CC(C)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 113937373 ZMSSAGSJHRJWQA-UHFFFAOYSA-N 426.513 4.783 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223268484 FCCNDKLNXYLLIM-FQEVSTJZSA-N 437.367 4.542 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc(F)cc2F)cc1 223395424 FPOFMVBVONKZFC-UHFFFAOYSA-N 448.516 4.521 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3cc(C)ccc3C)cc2)cc1 223986804 YWTMZQXHRNMBHM-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224323789 MYYNAMCWIILIGG-QFIPXVFZSA-N 430.951 4.888 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1Cl 224629120 BOUZLCDBIKXAEQ-JOCHJYFZSA-N 442.987 4.628 0 40 IJAB Cc1cccc(CSCCNC(=O)c2ccc(C)cc2I)c1 225014693 LWCRJTKMDCDCBP-UHFFFAOYSA-N 425.335 4.571 0 40 IJAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 225935696 CYBGHAPXJQXDGQ-UHFFFAOYSA-N 443.926 4.872 0 40 IJAB COc1cc(/C=C/c2nnc(N)o2)cc(Cl)c1OCc1cccc(Br)c1 226338793 XXGQXVBGROCLEV-AATRIKPKSA-N 436.693 4.826 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2C)cc1 260561502 HTHPXICBPFMDGU-DEOSSOPVSA-N 448.588 4.936 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1Cl 408661297 FSIRRVCUGFJBAR-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(C)c(Cl)c2)cc1 409025136 MECRDQDAJQTLFP-UHFFFAOYSA-N 449.016 4.991 0 40 IJAB O=Cc1ccc(-c2ccc(C(=O)OCC(=O)Nc3nc(-c4ccccc4)cs3)cc2)o1 409175751 BTZGNMSRHUZMOT-UHFFFAOYSA-N 432.457 4.678 0 40 IJAB CC(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 409358531 LHCZZTKEJKCCNI-CXUHLZMHSA-N 434.439 4.902 0 40 IJAB CCn1ncc2c(C(=O)N[C@H](C)[C@@H]3OCCc4sccc43)cc(-c3ccccc3)nc21 561838043 PASDQSYINMQLSN-QRQCRPRQSA-N 432.549 4.612 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccc2cc[nH]c12 643584316 MEEIQZUPBOXDRV-NRFANRHFSA-N 447.579 4.970 0 40 IJAB O=C(CCc1ccc(F)c(Cl)c1)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1775973778 OLRNJOSFAREBCJ-GJZGRUSLSA-N 440.744 4.765 0 40 IJAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 800030 GSGGOHURGVGPOS-IBGZPJMESA-N 438.446 4.682 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)cc2c1 880633 VQRWGUSTOVSAFQ-UHFFFAOYSA-N 443.016 4.559 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)c(=O)[nH]c2c1 927326 XELLSMCJBATGRO-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB Cc1ccc(N2C(=O)C[C@H](N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc3)C2=O)cc1 956460 KDVGSQOASWJZFT-QFIPXVFZSA-N 432.907 4.936 0 40 IJAB CCOc1c(Br)cc(/C=C2/N=C(c3ccco3)OC2=O)cc1Br 1421073 QHALJUZRJPMONZ-XYOKQWHBSA-N 441.075 4.548 0 40 IJAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 2091764 JAXYCCAROQZPCI-HXUWFJFHSA-N 437.492 4.800 0 40 IJAB biogenic COc1ccc(CCNC(=O)C[C@@H](c2ccccc2)c2cc(Cl)ccc2O)cc1OC 2401797 IEIPENLXEZMDDY-FQEVSTJZSA-N 439.939 4.944 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1C 2638446 BIMOIBLTSUDXKL-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCc2ccccc2C1 3274439 GZPZLSKKESWCKC-UHFFFAOYSA-N 426.545 4.611 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 3372474 MEUUACINEIYTEV-UHFFFAOYSA-N 443.887 4.561 0 40 IJAB COc1cc(-c2nnc(NC(=O)c3ccc(Cl)c(Cl)c3)s2)cc(OC)c1OC 6906475 FVIISOHRNSQUEK-UHFFFAOYSA-N 440.308 4.790 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 9094729 VPYXKHRJTRNIER-UHFFFAOYSA-N 434.275 4.566 0 40 IJAB COc1ccccc1CNc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1 9124823 ZXPUCMALRKTZBS-UHFFFAOYSA-N 443.594 4.605 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1 9128388 JFNIHNLDLXCJGW-UHFFFAOYSA-N 445.894 4.967 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C(C)C)c(C)c1 9289852 OJQYLUIXYPIYDA-UHFFFAOYSA-N 445.614 4.859 0 40 IJAB Cc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9293545 KQGFMGGWTVMSPE-PKTZIBPZSA-N 427.895 4.848 0 40 IJAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(c2ccc(NC(C)=O)cc2)C4)cc1 9429422 HICWFCICKGZFFD-UHFFFAOYSA-N 442.471 4.784 0 40 IJAB biogenic O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc(Cl)cc1 9517732 IUBUMBFLKJJFLW-UHFFFAOYSA-N 430.320 4.853 0 40 IJAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c1 9670433 WCFKMNBZPSAFFA-UHFFFAOYSA-N 435.505 4.828 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9798826 JLIVAEXCXYXLCN-UHFFFAOYSA-N 440.551 4.785 0 40 IJAB O=C(CSc1ccc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 10961680 QHFSLDYFZBFDFU-UHFFFAOYSA-N 429.427 4.565 0 40 IJAB O=C(CSc1ccc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 10962459 ACBDZMFKOMMEGJ-UHFFFAOYSA-N 447.482 4.821 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)O[C@H](C)C(=O)Nc3ccc(F)c(F)c3F)o2)cc1 11644823 MLBCCAFWOPVTSN-CYBMUJFWSA-N 432.398 4.570 0 40 IJAB Cc1ccc(N2O[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]2c2ccc(Cl)cc2)cc1 11666662 PMGVEKQRRLEQFH-XPWALMASSA-N 432.907 4.695 0 40 IJAB COc1ccc(-c2csc(NC(=O)C[C@H](NC(C)=O)c3cccs3)n2)cc1Cl 11809817 RDVNWXBSKJGELV-AWEZNQCLSA-N 435.958 4.740 0 40 IJAB COc1ccc(NC(=O)CCc2csc(NC(=O)c3ccc(F)cc3)n2)cc1Cl 11835153 HAHFJXHCJFLLCB-UHFFFAOYSA-N 433.892 4.768 0 40 IJAB Cc1ccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)cc1 11914963 BYIKGMQFCGOVGO-FQEVSTJZSA-N 443.952 4.738 0 40 IJAB CC(C)Cn1nc([C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)OCO3)c2cccnc21 12236290 GULPMYYLRHTGRQ-NRFANRHFSA-N 442.519 4.530 0 40 IJAB Cc1c(C(=O)Nc2nccs2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274491 ZNINFGAGNRKPFM-UHFFFAOYSA-N 436.884 4.746 0 40 IJAB O=C(Nc1ccc(I)cc1)[C@]1(c2ccccc2)CC1(Cl)Cl 12376034 BOOFHSRUCMARIH-OAHLLOKOSA-N 432.088 4.745 0 40 IJAB CC1(C)Cc2c(sc3ncn4nc(OCc5ccc(Br)cc5)nc4c23)CO1 12391684 VNRKJKNITKMFAI-UHFFFAOYSA-N 445.342 4.532 0 40 IJAB COc1cc(OC)cc([C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)c2nccn2C)c1 12507356 NKDQXFPHBAJXOZ-SFHVURJKSA-N 435.311 4.655 0 40 IJAB O=C(NCc1ccco1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccccc1Cl 12550769 JPUDFYNREMBRDC-UHFFFAOYSA-N 443.894 4.718 0 40 IJAB CCn1c(-c2ccccc2)c(-c2csc(CC(=O)N3CCOCC3)n2)c2ccccc21 12576081 YDLPVEZNTAEQPA-UHFFFAOYSA-N 431.561 4.853 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2C)cc1 12636474 GTEJGFUORDXBLS-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1 12753163 AUFLJGZZEOHGNH-OCCSQVGLSA-N 433.624 4.641 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NC[C@H](c3ccco3)N(C)C)cc12 12785647 FBGRHOIEMILNDA-GOSISDBHSA-N 442.972 4.734 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1-c1nnc2n1CCCCC2 12825221 QWBCXNFUPONLRW-UHFFFAOYSA-N 431.323 4.996 0 40 IJAB O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2cccs2)nn1-c1ccccc1 13149973 QLSIRFAXFTWXGG-UHFFFAOYSA-N 430.533 4.690 0 40 IJAB Clc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1 13496278 BHKMUSQZRRNSCL-DEOSSOPVSA-N 429.955 4.717 0 40 IJAB CCOC(=O)c1c(-c2csc(CC(=O)Nc3cccc(C)c3)n2)c(C)n(CC)c1C 14103225 LEWOFSLCHSTNTH-UHFFFAOYSA-N 425.554 4.915 0 40 IJAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2ccccn2)c2ccccc2)o1 15935956 WTSANYLHKUWERP-DEOSSOPVSA-N 425.488 4.688 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2ncc(-c3cccc(Br)c3)o2)c1 16841089 RPBJMYGGRBZOMW-UHFFFAOYSA-N 449.326 4.852 0 40 IJAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc2c(c1)OCCO2 17095847 AAKWDROXBRVZLX-UHFFFAOYSA-N 428.492 4.876 0 40 IJAB O=C1CS[C@@H](c2cccc(Cl)c2)N1N1C(=O)CS[C@@H]1c1cccc(Cl)c1 17141649 MMXQVWFBLVIXPF-HDICACEKSA-N 425.362 4.757 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)c1cc(C2CC2)nn1-c1ccccc1 17957671 SVZFGZRSCORIJA-UHFFFAOYSA-N 440.341 4.793 0 40 IJAB Cc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2c1 18088254 VNVBZCLVQQCTOS-RUZDIDTESA-N 439.515 4.733 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CCN(C(=O)CC(C)(C)C)C2)cc1 19082531 MLNOALCNRRIUMR-MHZLTWQESA-N 436.596 4.648 0 40 IJAB CCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19851343 QLDTUEDNLIRZHR-UHFFFAOYSA-N 444.626 4.820 0 40 IJAB CC(C)[C@@H](c1nnnn1C(C)(C)C)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20139166 SZNWZNIYHHTBHA-QHCPKHFHSA-N 432.616 4.532 0 40 IJAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 21580431 WWOMLGWZNNSKIV-UHFFFAOYSA-N 433.464 4.517 0 40 IJAB Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OCCc4c(C)noc4C)c3n2)cc1 21789096 VRALJJHJZPWEHJ-UHFFFAOYSA-N 444.413 4.728 0 40 IJAB CCOc1c(Cl)cc(Cl)cc1CNCCCSc1nnnn1-c1ccccc1 22109116 ZLUQUQFWVMJAOU-UHFFFAOYSA-N 438.384 4.640 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSC(C)(C)C)c(Cl)c2)cc1 22532480 BCLDKUIWOSPIDN-UHFFFAOYSA-N 441.018 4.711 0 40 IJAB Cc1cccc(NC(=S)N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1 27024661 BCBRMQGEGSWPJR-SXSDINLZSA-N 442.799 4.807 0 40 IJAB COc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3C3CC3)no2)cc1 32908882 VDIIVCUHWPPLMX-UHFFFAOYSA-N 425.539 4.616 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCCCO2 33087529 BRCNHIBDRMMTQV-UHFFFAOYSA-N 444.944 4.511 0 40 IJAB CCc1ccc2c(c1)cc(CN(C(=S)Nc1cccc(C)c1C)C1CC1)c1nnnn12 35291283 IROQQPGAGNSZJK-UHFFFAOYSA-N 430.581 4.818 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1)C(c1ccc(C)cc1)=N2 35372519 XNIPEATVOXLFHB-UHFFFAOYSA-N 434.609 4.689 0 40 IJAB Cc1ccc(-c2nn(CC(=O)N(C)Cc3ccn(C)n3)c(-c3ccc(C)cc3)c2Cl)cc1 36611591 JUSXIDSLJFZGHF-UHFFFAOYSA-N 447.970 4.879 0 40 IJAB CC[C@H](NC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O)c1ccc(Br)cc1 37117666 DZLJUNKISDORGX-LEWJYISDSA-N 427.342 4.981 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1OCC 39755587 GRHBVAQYFGVANB-SFHVURJKSA-N 428.548 4.713 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(C)cc3C)nnc2c1-c1cccc(Cl)c1 40385174 DPDDSLLLGIFSGK-UHFFFAOYSA-N 435.915 4.769 0 40 IJAB CCOc1cccc(-c2noc(CSc3nc(C)c(Cc4ccccc4)c(O)n3)n2)c1 44169054 YCCZLVJRTRIODO-UHFFFAOYSA-N 434.521 4.822 0 40 IJAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4C4CCCCC4)n3)cn2)cc1 49155198 MCPBWXSIKKGRNT-NRFANRHFSA-N 447.539 4.862 0 40 IJAB biogenic,in-vitro CC(=O)C1=NN(c2ccccc2)[C@]2(S1)N(C(C)=O)c1ccccc1N2c1ccccc1 59121584 SNXYOABUFQWUKC-DEOSSOPVSA-N 428.517 4.958 0 40 IJAB Cn1c(-c2ccc(NC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc2ccccc21 65590932 GCMQHUFCRLRAJH-UHFFFAOYSA-N 434.540 4.826 0 40 IJAB O=C1[C@H](Cc2ccccc2)N(CN2CCCc3ccccc32)C(=S)N1c1ccccc1 72332319 VNXOCPXUDJMKLO-DEOSSOPVSA-N 427.573 4.642 0 40 IJAB Cc1ccc(Nc2nccc([C@H]3CCCN(C(=O)CCCN(C)c4ccccc4)C3)n2)nc1 72378102 QBDJKQFDQMZZCE-NRFANRHFSA-N 444.583 4.546 0 40 IJAB COCCOc1c(Cl)cccc1NC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@@H]1C 84714594 WDXPUOQDUUUXML-AVRDEDQJSA-N 445.991 4.740 0 40 IJAB CCOc1c(Cl)cc(/C=C/C(=O)N[C@H](Cc2ncc[nH]2)c2ccccc2)cc1OC 89988728 YZYASSJNAOZJEU-JBVUFVISSA-N 425.916 4.584 0 40 IJAB CCOC(=O)C(=Cc1ccc(-c2cc(C(F)(F)F)cc(Cl)n2)cc1)C(=O)OCC 91695424 NQXLRSQWZIIOFQ-UHFFFAOYSA-N 427.806 4.930 0 40 IJAB CC[C@H]1CN(C(=O)c2ccc(S(=O)(=O)C3CCCC3)cc2)c2cccc(Cl)c2O1 96009846 OZJWMJDZOKFNFM-INIZCTEOSA-N 433.957 4.874 0 40 IJAB CC(C)CNC(=O)C[C@H]1CC2(CCN(C(=O)Nc3ccccc3)CC2)Oc2ccccc21 96243328 JLPVAACCOVOBMX-FQEVSTJZSA-N 435.568 4.782 0 40 IJAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(Cl)cc2)c1 96335962 YWQCCTCTBDBCCY-NFBKMPQASA-N 447.874 4.987 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)c2cc(C3CC3)on2)CC1 100657976 IXSAEFMQMJAPNN-FZNQNYSPSA-N 437.565 4.830 0 40 IJAB O=C(N[C@@H](CCOCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 104840943 IYYLJDCIQNUTTJ-DEOSSOPVSA-N 431.488 4.585 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@H]2C 118936234 QVZULXNXCIFMTL-RFFWTUDISA-N 430.629 4.973 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 216261744 HQJWIZNTMGZPBW-UHFFFAOYSA-N 427.353 4.561 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 222474487 GINUJPMPGKTYRE-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222643210 UMHVZSUGLYWZNQ-HSZRJFAPSA-N 442.575 4.834 0 40 IJAB CN(c1ccc2sc(C(=O)Nc3ccc(Cl)cc3Cl)cc2c1)S(C)(=O)=O 223072175 NDNGITZOXDMWHK-UHFFFAOYSA-N 429.350 4.856 0 40 IJAB CC[C@@H](NC(=O)CN(c1c(C)cc(C)cc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223088966 PCYOEBMWFQQPPL-HSZRJFAPSA-N 442.625 4.524 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223195938 NPOOOAKKLOPLPU-DEOSSOPVSA-N 448.538 4.501 0 40 IJAB COc1ccc2c(c1)CCC[C@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1 223483542 KTUCUUXYIBJIBY-KDYMBEQYSA-N 430.504 4.561 0 40 IJAB CC[C@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224314463 PGHHBIUMBTYBCZ-HSZRJFAPSA-N 436.577 4.739 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224816680 IBJVYQJDGLGKMU-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225246770 YYTSGMYBMIKXNH-QFIPXVFZSA-N 445.003 4.978 0 40 IJAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225288258 TYPDXMRTMJVARQ-AREMUKBSSA-N 446.566 4.925 0 40 IJAB COC(=O)c1cccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)c1 225365420 SPULAUYRVYTBPE-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@H](C)C(=O)NC(C)C 225490511 NZLBUDAIFGNQKN-LJQANCHMSA-N 430.976 4.586 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 225659592 UVVXMQNBPSPRAJ-HTAPYJJXSA-N 448.966 4.888 0 40 IJAB CCC1=CO[C@](CC)([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)CC1 245380892 SCQXXMAARAHUFR-KSZLKVKMSA-N 432.520 4.618 0 40 IJAB Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCCN(Cc3cccc(-c4cccc(F)c4)c3)C2)n1 257216313 CTZFPAFPLUOICF-MHZLTWQESA-N 446.570 4.847 0 40 IJAB COCCC(=O)N[C@]1(C)C[C@H](c2ccccc2N2CCCCC2)O[C@@H]2C[C@H](C)CC[C@H]21 257217630 CZWCBDCVFDHESE-NMHPENHOSA-N 428.617 4.855 0 40 IJAB Cc1nc(CC2CCN(C(=O)CCc3ccccc3)CC2)cc(Nc2ncc(C)s2)n1 257333770 YCYQDITVIJJFOB-UHFFFAOYSA-N 435.597 4.707 0 40 IJAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2c(Cl)cccc2Cl)ccc1OCC 408585942 LKGRUQFCZPYHJL-UHFFFAOYSA-N 433.313 4.761 0 40 IJAB CCc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1 408647229 WSOIGPDQQPKGEZ-CQSZACIVSA-N 435.749 4.965 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1 408660656 BQVOUWZVPRPHIC-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 408681782 ZDEYNLXOCOKCAY-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB Cc1sc(NC(=O)[C@@H]2CSCN2C(=O)OCc2ccccc2)nc1-c1ccccc1 408736977 KKUWPTMNDUNAGD-SFHVURJKSA-N 439.562 4.769 0 40 IJAB CC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)cc1 408918922 QRFJBTGBRQWUOX-QQNJPBSNSA-N 427.887 4.636 0 40 IJAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408926700 WDEOVOKVCNPKJN-LHHJGKSTSA-N 430.888 4.932 0 40 IJAB O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCc1ccc(Cl)cc1Cl 409179431 NIFUVWWGQVFHKY-UHFFFAOYSA-N 433.074 4.640 0 40 IJAB NC(=O)/C=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 409416193 DKASECUBTBNRLA-KXFIGUGUSA-N 448.087 4.676 0 40 IJAB Cc1cc(NC(=O)N[C@H](C)c2ccc(N3CCCOC3=O)cc2)nn1C1CCCCC1 1672035703 IPWPSBLDOAREIA-QGZVFWFLSA-N 425.533 4.926 0 40 IJAB Cc1cccc(NC(=S)N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c1 836690 VZZXRLUZRXGHPG-MRXNPFEDSA-N 430.788 4.716 0 40 IJAB COc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 931537 CQEBEVWMRRCRMJ-UHFFFAOYSA-N 449.532 4.538 0 40 IJAB CCOC(=O)[C@H](Sc1nnc(COc2ccccc2C)n1Cc1ccccc1)C(C)C 1350598 HKQZLMILPQHEBV-JOCHJYFZSA-N 439.581 4.894 0 40 IJAB COc1ccc(NC(=O)[C@@H](c2cccs2)N(Cc2ccc(C)cc2)C(C)=O)c(OC)c1 1413080 BILLWRNDBZSTNE-HSZRJFAPSA-N 438.549 4.802 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3o2)cc1 2665221 SLNCIDFVJKUAOX-UHFFFAOYSA-N 433.489 4.820 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(Cc3ccc(C)cc3)c2cc1OC 2691244 LBFUPVSXXRTNJO-UHFFFAOYSA-N 431.463 4.746 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1 2723810 OJMSDHZRWPZYTJ-UHFFFAOYSA-N 447.557 4.641 0 40 IJAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 3228714 IYYUXQXRCZRFLQ-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB COc1ccccc1NC(=O)C(=Cc1c(F)cccc1F)C(=O)Nc1ccccc1OC 3358792 KBYKDSMWHJEXNW-UHFFFAOYSA-N 438.430 4.643 0 40 IJAB Cc1nc(NCC(=O)Nc2ccccc2Br)c2c3c(sc2n1)C[C@@H](C)CC3 3380236 JFXPUXDKTYQIPN-NSHDSACASA-N 445.386 4.938 0 40 IJAB Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21 3815299 RBURTLAMOSHNGX-UHFFFAOYSA-N 441.274 4.744 0 40 IJAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3OC)CC2=O)c1 8710290 LNGLZFCNKZCNJI-IBGZPJMESA-N 427.504 4.622 0 40 IJAB Cc1ccc(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1C 8744315 RKCPTIHDNHFRPW-UHFFFAOYSA-N 439.494 4.842 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 8884465 QQCSOEFRCFQUSB-AQTBWJFISA-N 425.370 4.589 0 40 IJAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(Br)cc1 9002305 ZMCMEPBLFKQZED-UHFFFAOYSA-N 440.340 4.641 0 40 IJAB O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(Cl)c(C(F)(F)F)c1 9348209 SNTFOHNRSANLNA-UHFFFAOYSA-N 440.849 4.517 0 40 IJAB CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 9365533 DSJYDWNKAFRPHA-UHFFFAOYSA-N 432.493 4.662 0 40 IJAB Cc1c(CC(=O)NC[C@H](O)c2ccccc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9429687 SPOZRBBRAJEZEV-NRFANRHFSA-N 433.504 4.537 0 40 IJAB COc1ccc(-c2nnc(SCCOc3cccc(Br)c3)o2)cc1OC 9508084 CCBNEKOZKRGBQW-UHFFFAOYSA-N 437.315 4.687 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1cccc2ccccc12 9595910 QCDPQOOJOWKSDQ-INIZCTEOSA-N 429.549 4.798 0 40 IJAB COc1ccccc1Cn1cc(C(=O)c2ccc(C)c(C)c2)c(=O)c2cc3c(cc21)OCO3 9610773 UMEGFWHIZAENAW-UHFFFAOYSA-N 441.483 4.635 0 40 IJAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1=O 9740140 OPGYRKYNZXNPRU-XMMPIXPASA-N 449.894 4.538 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnnn1Cc1ccccc1)c1ccccc1 9994311 DQKIYQDERMRODO-QFIPXVFZSA-N 445.548 4.511 0 40 IJAB Cc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c(C)c1 10360028 GAIFJRYWLZGXDE-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1Br 12137602 JQUJSSBWGNOXNF-UHFFFAOYSA-N 427.408 4.907 0 40 IJAB CCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccnc3)C[C@@H]21 12196135 QEUZMNUHHDHPTM-XUZZJYLKSA-N 429.476 4.509 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](C)c2nc3ccccc3n2C(F)F)c(Br)c1 12520405 PXGMVGDGQDTRTQ-NSHDSACASA-N 444.301 4.542 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1C 12639034 ARXGQSFKXTUCKB-UHFFFAOYSA-N 436.577 4.545 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC[C@H]3c3cccs3)cc2)cc1 12679264 BUSOANDQJAYCMH-NRFANRHFSA-N 435.549 4.785 0 40 IJAB O=C(NCC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1)c1ccccc1Cl 12819598 UEBOWUKDMMTDNH-UHFFFAOYSA-N 448.375 4.739 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc5c(c4)OCO5)o3)cc2C1 13127662 MQDOLISMGQJILF-RYUDHWBXSA-N 443.550 4.771 0 40 IJAB Cc1ccc(CCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 13672378 DMURRRYINWEUFI-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 15604944 KNNWUDVFOCSEGI-FQEVSTJZSA-N 433.474 4.689 0 40 IJAB COC(=O)c1c(SCC(=O)Nc2ccc(C)cc2C)nc2ccc(Cl)cc2c1O 15731456 RCQHDIUBBAVUSX-UHFFFAOYSA-N 430.913 4.728 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@@H]2CCCN2C(=O)c2cc(C)nc3ccnn23)n1 19691961 DMLIQBXPDYPOAN-QFIPXVFZSA-N 445.954 4.963 0 40 IJAB C[C@@]1(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)CCCCN(Cc2ccccc2)C1=O 19744880 PFMAWVVTOZMONC-MHZLTWQESA-N 436.571 4.826 0 40 IJAB Cc1nc([C@@H]2CCN(Cc3ccc4ncccc4c3)C2)ncc1C(=O)Nc1ccccc1F 19757850 QOFRMZSZEVBUNP-HXUWFJFHSA-N 441.510 4.714 0 40 IJAB COc1ccc(CNC(=O)c2cnc(C)nc2[C@H]2CCCCN2Cc2cccc(F)c2)cc1 19767071 UPDUXLAVXJGGGR-XMMPIXPASA-N 448.542 4.590 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccsc23)cc1 20516327 USJHULVZXYEBPZ-UHFFFAOYSA-N 449.561 4.841 0 40 IJAB CCOc1ccc(-c2noc(CSc3nnc(-c4ccc(Cl)cc4)n3C)n2)cc1 21169027 XTQQXPQJBSMTDV-UHFFFAOYSA-N 427.917 4.877 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1F 21935875 NCNOEDRBSONFSS-RBUKOAKNSA-N 438.528 4.591 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(Sc4nccn4C)cc3)c2C)cc1 24988046 WUUQUWBHWVDYNV-UHFFFAOYSA-N 431.565 4.994 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1 25435166 HWAGLLLZIORDNK-UHFFFAOYSA-N 427.407 4.972 0 40 IJAB CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2)c2cccc(Cl)c21 32101535 ZWUCWMNBYKSNOT-QHCPKHFHSA-N 438.890 4.945 0 40 IJAB CCCn1c2ccccc2c2nnc(SCC(=O)N3CCC[C@H]3c3cccs3)nc21 32778396 ZMIXDXLZDLWMJU-KRWDZBQOSA-N 437.594 4.907 0 40 IJAB COc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc1OC 33881542 URLIBWUATRYZIO-UHFFFAOYSA-N 445.556 4.622 0 40 IJAB O=C(NCCc1cccc(Cl)c1)c1ccccc1SCc1nnnn1-c1ccccc1 39984303 DYIFOKBAQIVZFM-UHFFFAOYSA-N 449.967 4.581 0 40 IJAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1[nH]c2ccc(F)cc2c1Cl 40144728 IXEQFMILTAZQPD-UHFFFAOYSA-N 427.785 4.690 0 40 IJAB COc1cccc(CCCNC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 44906858 RHTAFEJNLICLAJ-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB O=C(O[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F)c1ccc(N2CCNC2=O)cc1 72310826 ADWZPORUJSJHRS-HNNXBMFYSA-N 432.320 4.695 0 40 IJAB COC(=O)CCCCCCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 83884734 ATKUTCWLCXLVPF-UHFFFAOYSA-N 445.869 4.788 0 40 IJAB CC(C)(C)c1ncsc1C(=O)Nc1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)c1 95463920 MHRYVYFLZGQSRC-UHFFFAOYSA-N 438.431 4.596 0 40 IJAB CC(C)(C)c1csc(NC(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)n1 100117025 YFPWBHVKTVLWTI-BPVBZVLVSA-N 438.597 4.757 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)Oc3cccc(F)c3)CC2)n1 100738870 QGLCGMBPRMVABF-QFUCXCTJSA-N 448.542 4.844 0 40 IJAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2C)cc1 138820625 MAAFVXPBVICVPS-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB Cc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)s1 205767285 SWWKDYHKJBTMLP-RIYZIHGNSA-N 441.315 4.898 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1cc(C)c(Br)c(C)c1 218844305 ZPFQJXIKGDBVNF-GOSISDBHSA-N 448.357 4.872 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 222500155 UZSANFSELQVUOP-XMSQKQJNSA-N 428.598 4.509 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3cccc4ccccc34)c2)cc1 222889677 DZWYEEDNFMZFTN-UHFFFAOYSA-N 444.556 4.903 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 223080983 XPRQODADMZLFPV-RTBURBONSA-N 430.976 4.668 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 223965811 DMZQVQNUCPDRFK-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)cc1 224077326 MLJOQVHWAJJETF-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 224181327 AEQMMIOLHFYMSL-LJQANCHMSA-N 437.367 4.624 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224477754 IWJSLLNMHXWSBR-NRFANRHFSA-N 438.612 4.941 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1 224579493 AHAUYUKMEDJAAU-ZEQRLZLVSA-N 441.560 4.512 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 224813766 OHCFNLMRBJPZGX-SFHVURJKSA-N 433.017 4.825 0 40 IJAB COc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225667217 YJWMGDHVWLSBHD-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)[C@@H]4C[C@H]5C=C[C@H]4C54CC4)C3)noc2n1 248335486 MZJFRHZTLHPHRY-ZJIFWQFVSA-N 431.458 4.858 0 40 IJAB CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1 257323249 WJIMZEJGXXIKMX-WDSOQIARSA-N 436.522 4.758 0 40 IJAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1cccc(C(F)(F)F)c1 408666769 PLRGZLIIIRLBDL-UHFFFAOYSA-N 436.430 4.559 0 40 IJAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 408730034 DMXBSRCRDWTVTD-KMRPREKFSA-N 435.479 4.517 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2)c1 409101848 WTWKRSQYGKCPBV-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(CC)C3=O)cn(CC(=O)N3CCCC[C@H]3C)c12 409132272 NQUNVIJMMFHDRR-FPXKJXHESA-N 439.581 4.661 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O 409155940 SCSGRWCZXDFIEX-MHWRWJLKSA-N 445.338 4.741 0 40 IJAB Cc1ccc(CC(=O)N2CCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cc1 643584378 ORCRODFNOJQHNG-QHCPKHFHSA-N 436.596 4.726 0 40 IJAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 2630068 DQPCCUNCVJSDBY-FMIVXFBMSA-N 431.444 4.798 0 40 IJAB Cc1ccc(CN2CCc3c(OCC(=O)Nc4cc(C)ccc4C)cccc3C2=O)cc1 2716422 AJICENLOWSVHPL-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB aggregator COc1cc(C(=O)Nc2nnc(SCc3ccccc3F)s2)ccc1OC(F)F 2725891 COMDQGITDIWOHB-UHFFFAOYSA-N 441.456 4.832 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 3251240 GCRKKEFGHSOXPG-UHFFFAOYSA-N 436.851 4.952 0 40 IJAB COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 3347355 SBINGIIPKXOIIN-UHFFFAOYSA-N 440.499 4.692 0 40 IJAB O=C(Nc1cccc(Br)c1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 8774372 SLHRNBGDCNYZTG-UHFFFAOYSA-N 442.762 4.828 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 8831442 XOQREQXQHJDCMM-UHFFFAOYSA-N 445.500 4.821 0 40 IJAB O=C(Cc1csc(SCc2ccc(Cl)cc2)n1)NCc1ccc2c(c1)OCO2 8854333 QFRCODKRLKHTCC-UHFFFAOYSA-N 432.954 4.676 0 40 IJAB COc1ccccc1C(=O)C[C@]1(O)C(=O)N(Cc2ccc(C)cc2)c2ccc(Cl)cc21 8922713 JQWXHCLLUMWCFN-RUZDIDTESA-N 435.907 4.664 0 40 IJAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N(CC)CC)cc21 9118996 FIUACFHNYSALDB-UHFFFAOYSA-N 430.545 4.620 0 40 IJAB COc1ccc(CNC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)cc1 9250112 RSPFICRYXNCMSZ-UHFFFAOYSA-N 449.576 4.676 0 40 IJAB COc1ccc([C@H]2c3c(n[nH]c3-c3ccc(F)cc3)C(=O)N2c2ccccc2)c(OC)c1 9379717 FPZZNWRGTJCUFP-DEOSSOPVSA-N 429.451 4.983 0 40 IJAB Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1 9461057 MZGXICYBIOGFRC-VXKWHMMOSA-N 431.858 4.678 0 40 IJAB Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1-c1nccs1 9464774 IORFQJLXTNXVAE-UHFFFAOYSA-N 425.564 4.783 0 40 IJAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(C3CC3)n2-c2ccccc2)n1 9470978 JPSLMHIIEUTUQX-UHFFFAOYSA-N 444.568 4.510 0 40 IJAB COc1ccc(C(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1 9479985 YNKNNCCMSZKNSH-UHFFFAOYSA-N 449.532 4.790 0 40 IJAB CCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9526138 OZCKIDYJPVEGSZ-MHZLTWQESA-N 437.543 4.917 0 40 IJAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)CC1 9531214 UGMIYAUAZXWYQY-UHFFFAOYSA-N 441.535 4.674 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2CC(C)C)cc1 9644622 YDBIFMUIJCBYTF-OAQYLSRUSA-N 436.581 4.722 0 40 IJAB COc1ccc(OC)c([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12500583 XEWAZZHINXVIHO-QFQXNSOFSA-N 444.487 4.717 0 40 IJAB COc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(O)c(Br)c2)c1 12554479 GSEWLSJDPKKIBR-HXUWFJFHSA-N 425.282 4.934 0 40 IJAB C[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2 12556801 IKSBCORUWDIPJM-NSHDSACASA-N 446.326 4.687 0 40 IJAB O=C1COc2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4Cl)s3)ccc2N1 12745110 LDMYVUFGCBTUQA-UHFFFAOYSA-N 434.304 4.624 0 40 IJAB CC[C@H](C)c1ccc([C@@H](NC(=O)Cn2ncc3ccccc3c2=O)c2cccs2)cc1 13007048 PZEWIQHLCJZUBV-BXKMTCNYSA-N 431.561 4.877 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)o2)cc1 13110031 XXNUZZZNMBBGSN-UHFFFAOYSA-N 442.523 4.601 0 40 IJAB COc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)NCc3ccccc3)c2c1 13283407 AUQRUUBALYBSJX-UHFFFAOYSA-N 444.604 4.999 0 40 IJAB Cc1cccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500253 OPGLLCYNVQXQQK-JOCHJYFZSA-N 448.571 4.571 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)Nc3ccc(Br)cn3)s2)cc1OC 13735469 CJGKWFNIRHDECZ-UHFFFAOYSA-N 434.315 4.546 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1 14117200 DQHQJOSXKOJRJW-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB O=C(CSc1nnc(COc2ccc(Cl)cc2)[nH]1)Nc1cccc(C(F)(F)F)c1 14152718 UNBINAXVPGPDDK-UHFFFAOYSA-N 442.850 4.787 0 40 IJAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 15618376 IDWABLBHHPRTIZ-STQMWFEESA-N 442.915 4.822 0 40 IJAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(-c3ccncc3)n2C)cs1 16097296 JAAKGFRRVGAPPT-UHFFFAOYSA-N 436.566 4.619 0 40 IJAB C[C@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NC(=O)NC1CCCC1 16763240 VMKDXMDPFNYHDQ-ZDUSSCGKSA-N 426.567 4.607 0 40 IJAB COc1ccc2nc(CN3CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c4ccccn4)C3)ccc2c1 19081894 GJFHNYWRROEXLQ-NBGIEHNGSA-N 446.595 4.754 0 40 IJAB COc1ccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(OC)c2)CN3C(=O)C2CCCC2)cc1 19555442 IJVFJZLMENLTAG-ZONZVBGPSA-N 448.607 4.711 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccc(F)c(F)c2)C1 19580305 GAYSDFVRCABHSA-SANMLTNESA-N 435.518 4.550 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC2CCCCC2)C1 19591067 WPKOBKPFGPCZML-MHZLTWQESA-N 433.596 4.616 0 40 IJAB CC[C@@H](C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 19642724 BHKYXJZGXBVITE-YVLXSGLVSA-N 445.283 4.834 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 19645175 JMGXPSICSAALHX-BBWFWOEESA-N 446.613 4.719 0 40 IJAB CCN(CC(=O)N[C@@H](C)c1ccc(Cl)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 20014681 ZYIIPYRPKPEMFF-LBPRGKRZSA-N 449.787 4.535 0 40 IJAB Cc1ccc(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20035213 JMYGDPMDWIJQKB-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB Cc1nc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)ccc1I 20295441 ZLPISQLLEKDCPI-XYOKQWHBSA-N 430.245 4.907 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 20458391 DORJJEZKGWXWID-GYCJOSAFSA-N 436.533 4.553 0 40 IJAB O=C(CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)Nc1ccc(F)cc1 21644030 LVRNOKXDGBBPPL-OAQYLSRUSA-N 444.491 4.529 0 40 IJAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 23082920 IJIXQKIJWIVRJB-SNVBAGLBSA-N 432.263 4.929 0 40 IJAB CC(C)(C)c1ccc(OCc2nnc(SCc3coc(-c4ccccc4)n3)n2N)cc1 23601398 ZQVWOIUTPYPSSI-UHFFFAOYSA-N 435.553 4.816 0 40 IJAB Cc1cc(C)c(NC(=O)CN(Cc2ccco2)S(=O)(=O)/C=C/c2ccccc2)c(C)c1 23658062 FRNOZBWNYJHLGN-ACCUITESSA-N 438.549 4.646 0 40 IJAB CCN(CC)[C@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)c1ccccc1 24975923 PMVJRWBQLBTEEU-RUZDIDTESA-N 442.563 4.726 0 40 IJAB O=C(NC[C@H](c1cccs1)N1CCCCCC1)c1cc(=O)c2cc(Cl)ccc2o1 28289974 HQNGMNJIYMZLRQ-QGZVFWFLSA-N 430.957 4.855 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)oc2c1 32127263 QIEMBCQBZVREON-UHFFFAOYSA-N 439.427 4.812 0 40 IJAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1F 32776533 IWQHBAHAVLUCQT-UHFFFAOYSA-N 448.475 4.537 0 40 IJAB Cc1ccc(CN(C(=O)c2cccc(CS(C)(=O)=O)c2)[C@@H]2CCc3ccccc32)cc1 58108112 YQLCYYWAQYCFDQ-RUZDIDTESA-N 433.573 4.870 0 40 IJAB Cc1nc(NCCc2ccccc2)sc1C(=O)NC1CCN(Cc2ccccc2)CC1 71326523 KLGGARNNHCQWPN-UHFFFAOYSA-N 434.609 4.501 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2CCc1ccccc1 72371125 ZVLPGOZNTGLBLR-QHCPKHFHSA-N 446.595 4.551 0 40 IJAB CCOc1ccc(CN2CCC(c3ccc(Nc4ccc(F)cn4)cn3)CC2)cc1CO 72374333 CDGMKDSGTKZIGP-UHFFFAOYSA-N 436.531 4.630 0 40 IJAB CC(=O)NC[C@H]1CC[C@H](c2c(C(=O)NCc3cccc(C)n3)sc3ccccc32)CC1 100658096 FXJFRLPRDAJMQS-KDURUIRLSA-N 435.593 4.945 0 40 IJAB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102712501 DOMCVTQHEFCIBE-YPAWHYETSA-N 436.870 4.839 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)cc1 102739953 SMQPALBQOAGWGP-KMDXXIMOSA-N 428.488 4.527 0 40 IJAB Cn1[nH]c(-c2ccc(Cl)cc2)c/c1=N\C(=O)CN[C@H](c1ccccc1)c1cccs1 103931089 DCQQSCKZCOLXRP-QPSWJSTDSA-N 436.968 4.542 0 40 IJAB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 107857837 MPZTUJZDRCBNRX-BOPFTXTBSA-N 442.562 4.955 0 40 IJAB CC[C@H](C(=O)NCCCc1ccc(C(C)C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 219125863 MZESSNQGZXJHMY-XMMPIXPASA-N 444.641 4.720 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)CC1 219405849 QOQPEQNZHBIYBH-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222934323 IIEMYAANLTZXHB-JOCHJYFZSA-N 445.003 4.710 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 222960414 IETJRVKACIIKKI-KSFYIVLOSA-N 449.016 4.641 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223036891 PBSLXZYKNWOGRM-DEOSSOPVSA-N 442.625 4.722 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223054793 NHHDADRGYNEOGT-AREMUKBSSA-N 444.575 4.752 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 223362640 VIIBDDVHZGZICU-RUZDIDTESA-N 448.994 4.967 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1Cc1ccco1 223488611 OJOUDYHOJAXZOV-DNQXCXABSA-N 443.576 4.709 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccccc2Cl)cc1 223564049 PJUNKWVACKBWBR-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1 224023238 WWFKKGIBBGMVAI-SANMLTNESA-N 428.576 4.704 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224265716 YIIIQAPWIKWGGB-FQEVSTJZSA-N 445.003 4.997 0 40 IJAB Cc1ccc(C(=O)N(C)c2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224319129 QAJYJVGRDVEDJT-UHFFFAOYSA-N 428.941 4.750 0 40 IJAB Cc1c(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3)o2)sc2ncnc(O)c12 257241049 HWKGTJRQMLRQQF-KRWDZBQOSA-N 434.521 4.652 0 40 IJAB Cc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C)c2ccccc2)c1 257262595 LMAMSTWCIYFAFO-GOSISDBHSA-N 447.487 4.591 0 40 IJAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@H](O)CC)n1 257284950 PEZTXFHSZQZQOD-HXUWFJFHSA-N 440.515 4.933 0 40 IJAB CC(C)CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5=O)cc4)OCC[C@@]31C2 257285254 PGHOEZDJVZWBAR-WMZCSSNRSA-N 438.612 4.858 0 40 IJAB C/C(=C\c1ccccc1)CN1CCO[C@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 257293889 QRPRTUUCSHECCN-WFTVZMDTSA-N 435.543 4.658 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)[C@@H]3CC(=O)Nc4ccccc43)C2)n1 257306233 STJWIMAKOUQDPQ-NZQKXSOJSA-N 425.532 4.889 0 40 IJAB CCN1CCN(C(=S)c2cccc(OC)c2OCc2c(Cl)cccc2Cl)CC1 408575869 OTCAXCLQUYRQTC-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1ccccc1Cl)Nc1ccc(Cl)c(Cl)c1 408663063 KSKOSRRSSLBHCV-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1O[C@H](C)CC 408903406 SYQCKTJYCPAKHE-CQLSMYGBSA-N 428.941 4.686 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 409063920 FEGJDCCHKJFMKG-VMSYHEBLSA-N 426.277 4.851 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(CC)C3=O)cn(CC(=O)N3CCCCCC3)c12 409135905 WJYDTBOBNFMBFM-ZHZULCJRSA-N 439.581 4.663 0 40 IJAB C[C@@H](c1ccc(-c2ccccc2)cc1)N(C)c1nnc(-c2nnc(O)c3ccccc23)n1C 514818411 SLBBEGYLTHNZKP-KRWDZBQOSA-N 436.519 4.995 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)CCC(F)(F)F 643584720 VROQLVQHGHCJKB-KRWDZBQOSA-N 428.495 4.517 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)no1 671535 NESCVJRRHGSPNP-UHFFFAOYSA-N 433.489 4.703 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)o1)Oc1ccc(OCc2ccccc2)cc1 873480 QKDVBJGWMDOYFK-UHFFFAOYSA-N 432.501 4.937 0 40 IJAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)N5CCCc6ccccc65)nnc4c23)C1 929628 SQEAAUNCVAUYMK-CQSZACIVSA-N 449.605 4.535 0 40 IJAB CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)c1ccccc1 932596 QTYYGXWDUQPDDG-UHFFFAOYSA-N 439.537 4.816 0 40 IJAB CCN(CC)C(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)C[C@H](C)CC4 1376545 UXNDQCBSALWCJG-CYBMUJFWSA-N 431.631 4.548 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2415966 PNBQEQWHOSILCL-FQEVSTJZSA-N 447.516 4.664 0 40 IJAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)cc2)cc1 3006416 GFKIGUZSGGHTKS-DEOSSOPVSA-N 447.531 4.839 0 40 IJAB Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1 3198252 FWIHZWWCLGQKGS-UHFFFAOYSA-N 443.594 4.730 0 40 IJAB Cc1cccc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5o4)nc32)n1 9344538 JBFJHJQEARFSJZ-UHFFFAOYSA-N 441.520 4.822 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccccc1CSc1nc(C)cc(C)n1 9349320 RQAYYVLHSLLXFW-UHFFFAOYSA-N 436.537 4.605 0 40 IJAB CC(C)c1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9451645 JVXKOACRONVWMP-QHCPKHFHSA-N 443.609 4.528 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9510557 FVMQGLSETHXDBM-HXUWFJFHSA-N 436.851 4.810 0 40 IJAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 9663857 COLCIIYRQBATGO-UHFFFAOYSA-N 445.386 4.691 0 40 IJAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1 9783450 XVLDSTUWZAIYDW-XMMPIXPASA-N 426.520 4.856 0 40 IJAB O=C(Cn1c(=O)sc2ccccc21)Nc1nc(-c2ccc(Br)cc2)cs1 10035227 KEDKQZIWLVAHDD-UHFFFAOYSA-N 446.351 4.588 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2cccc(C)c2C)cc1 10449821 CCLUYXLPCZAEHR-HXUWFJFHSA-N 448.588 4.785 0 40 IJAB CCOc1cccc2cc(-c3cc(=O)oc4cc(OC(=O)c5ccco5)ccc34)c(=O)oc12 11866257 JJJKSQAJEUVRHS-UHFFFAOYSA-N 444.395 4.777 0 40 IJAB biogenic CC(C)CCNC(=O)C(=Cc1cccc(OCc2ccccc2)c1)C(=O)NCCC(C)C 12311295 BGPGAUZJKPEZNP-UHFFFAOYSA-N 436.596 4.974 0 40 IJAB CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(N(c2ccccc2)C(C)C)cc1 12650074 BTSARZMNCMAFCI-UHFFFAOYSA-N 433.508 4.822 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1Cc1ccco1 12679032 SWZPMDIXZFBAQC-UHFFFAOYSA-N 433.537 4.710 0 40 IJAB CCc1c(C)sc2nc(SCc3nnc(C)o3)n(-c3cc(C)ccc3C)c(=O)c12 12780158 UJJHFVGDWMLFFL-UHFFFAOYSA-N 426.567 4.919 0 40 IJAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NCc1cccc(C(F)(F)F)c1 12801261 HFIIMQIVNIPBDB-UHFFFAOYSA-N 428.410 4.544 0 40 IJAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(Oc3ccccc3)cc1)C2=O 12927366 ZAWCXCGGSFAPCA-UHFFFAOYSA-N 449.551 4.944 0 40 IJAB COc1ccc2cc(CN(C)C(=O)CNC(=O)c3ccc(Cl)cc3Cl)ccc2c1 12979828 VDJPNVSKQZHVMU-UHFFFAOYSA-N 431.319 4.544 0 40 IJAB Cc1sc2ncn(CC(=O)N(Cc3ccccc3F)C3CC3)c(=O)c2c1-c1ccccc1 13128374 INXMIHUKYUOMDM-UHFFFAOYSA-N 447.535 4.764 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)o1 13164534 JOQNDEBHUKIZMD-LJQANCHMSA-N 444.491 4.808 0 40 IJAB O=C(COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)N1CCc2ccccc2C1 13164607 CJKGMDCYNWAIKN-UHFFFAOYSA-N 445.446 4.688 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCCC1 13583075 HVEAPNDCWCZHKD-UHFFFAOYSA-N 436.533 4.824 0 40 IJAB COc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)C[C@@H](/C=C/c2ccccc2)C4)cc1OC 13610837 GPKVHTKVDSWBPX-BBVFFXRHSA-N 440.503 4.575 0 40 IJAB CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1 13696245 IPMHOCSMLIVGBP-UHFFFAOYSA-N 426.563 4.875 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccccc1)S(C)(=O)=O 13711705 BLXCMMZRLCSUBY-INIZCTEOSA-N 434.867 4.542 0 40 IJAB CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCN(Cc1ccccc1)C2 14162671 XOBGGSSYMMSSGF-UHFFFAOYSA-N 441.597 4.937 0 40 IJAB Cc1nc2cc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)ccc2n1-c1ccccc1 14357473 XSOBLVAOSGVUNO-QHCPKHFHSA-N 439.515 4.685 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 14400562 LOIDHRVGDTWHPR-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CCOc1c(Cl)cc(C(=O)Nc2cccc(I)c2)cc1OC 15304978 BGDNFNASFYSRAJ-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(C)c2ccccc2)CC1=O 15922059 SNGYHZGKJRJNMV-FQEVSTJZSA-N 438.531 4.528 0 40 IJAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O 16050369 ZQTWDSHYSPCIKS-QFIPXVFZSA-N 442.302 4.552 0 40 IJAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)c(C)c1 16840367 IFIWLIFYUYXPQL-UHFFFAOYSA-N 446.482 4.577 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(C)cc3)cc12 17306690 LMRFRUVJSRXXKN-UHFFFAOYSA-N 446.532 4.612 0 40 IJAB CCCN1CCN(C(=O)c2csc(C)c2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19502801 ZCSJXBANQPBMMI-QHCPKHFHSA-N 447.604 4.672 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CCCN2Cc1ccccn1 19706209 ABKNQZDUSRXACT-HSZRJFAPSA-N 433.600 4.767 0 40 IJAB O=C(NC(Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F)c1ccccc1 19706583 UVGBWNOEXTVBME-UHFFFAOYSA-N 442.157 4.507 0 40 IJAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(Cl)cc4)sc3C)cc21 19796520 XTPCYLOSBBFENX-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB COC(=O)c1c(C)nc2ccn(-c3nc4ccccc4s3)c(=O)c2c1-c1ccccc1 19962855 LCCHBYSXURLIGQ-UHFFFAOYSA-N 427.485 4.757 0 40 IJAB COc1c2c(cc3c1[C@@H](CC(=O)c1cccc(/C=C/c4ccccn4)c1)N(C)CC3)OCO2 20310967 QFGJBGZVVRNWQO-DGSRBQDKSA-N 442.515 4.791 0 40 IJAB biogenic CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(Cl)cc2)n2c1nc1ccccc12 20638190 WAPHPHQCZQDPFH-WOJBJXKFSA-N 425.916 4.605 0 40 IJAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccc(F)cc1)Cc1ccco1 21524233 XSRGRQNYTSZOED-UHFFFAOYSA-N 434.423 4.688 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3oc(C)nc3c2)ccc1C 23055430 JIZXEBAZCVVNIZ-UHFFFAOYSA-N 449.532 4.912 0 40 IJAB COC(=O)c1n[nH]c2ccc(NC(=O)c3sc(-c4ccco4)nc3-c3ccccc3)cc12 25082669 GNIMBFWWDICENB-UHFFFAOYSA-N 444.472 4.985 0 40 IJAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C)c1ccc(C)cc1 30848184 HWMMYBORXPYFMJ-HSZRJFAPSA-N 428.598 4.605 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Oc1ccc(Cl)c(Cl)c1 33002091 YKZDHAKUHCRTJP-UHFFFAOYSA-N 428.337 4.696 0 40 IJAB Cc1cccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)nc12 33067896 KIQZASPPCIXPGS-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB O=C(Nc1cccc(NC(=O)C2CC2)c1)c1cc(Br)c(Br)s1 36390708 RXRRFYOQBBZHAL-UHFFFAOYSA-N 444.148 4.874 0 40 IJAB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(NC(=O)C2CC2)cc1 48313626 VQHIRTMNWZBNLK-UHFFFAOYSA-N 448.394 4.936 0 40 IJAB O=C(N[C@@H](CC1CCCCC1)c1ccccc1)c1cccc(N2CCCS2(=O)=O)c1 58297793 SYQVSANFOGGSDA-QHCPKHFHSA-N 426.582 4.668 0 40 IJAB CN(Cc1ccc(C(F)(F)F)cc1)Cn1ccc(=O)c2cccc(Br)c21 58380916 LJNRFTLUTRHQBD-UHFFFAOYSA-N 425.248 4.872 0 40 IJAB CCN1c2ccc(C(=O)Nc3cccc(OC(C)C)c3)cc2-c2ccccc2S1(=O)=O 65315078 VLAFOJCEVJXBRV-UHFFFAOYSA-N 436.533 4.922 0 40 IJAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3cccc(Br)c3)n2)cc1 67257642 RTPSVFIJJKSUTQ-UHFFFAOYSA-N 444.354 4.954 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2C2CCCCCCC2)[C@H](c2ccc(S(C)(=O)=O)cc2)S1 71285684 JFXYWVNYFHCFPL-IBGZPJMESA-N 433.599 4.751 0 40 IJAB CN(C)c1nc2ccccc2cc1CN1CCC(n2c(=O)oc3ccc(Cl)cc32)CC1 72347909 LSBYLFWBYUYFEC-UHFFFAOYSA-N 436.943 4.699 0 40 IJAB CNc1ncccc1CN1CCC[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72359134 KRXVCPOLBFCJGW-QGZVFWFLSA-N 427.474 4.979 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN2C(=O)c2[nH]nc3c2CCCCC3)n1 72372597 DVPOXDHGNUHAIJ-HXUWFJFHSA-N 436.585 4.868 0 40 IJAB Cc1oc(-c2ccccc2)nc1CC(=O)NC[C@@H]1CCN(C)[C@@H]1c1ccc(Cl)c(F)c1 89548079 DLUOLNUWOQNETR-FDDCHVKYSA-N 441.934 4.794 0 40 IJAB COCc1nc(CC(=O)N(CC(F)F)c2c(C)cc(Br)cc2C)cs1 96011151 OWTBICRVYAXQIA-UHFFFAOYSA-N 433.318 4.510 0 40 IJAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)cc1O 222662796 XIROSBYMGIWNEX-HQOQDVMHSA-N 448.386 4.928 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc2ccccc12)[C@H](C)C(=O)NC(C)(C)C 222700873 JNBSKQDPTUNUMA-HXUWFJFHSA-N 432.564 4.859 0 40 IJAB CN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222733782 OTKXCANKHZEZNB-UHFFFAOYSA-N 428.366 4.997 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 222887077 RMUFLHKWHMUNOD-QHCPKHFHSA-N 442.625 4.651 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 222888419 IALWQUXKWFRXRO-GOSISDBHSA-N 433.017 4.743 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223106600 ZSCFEMGVQHUZLN-QGZVFWFLSA-N 443.758 4.579 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 223281624 BFJXVJVGNKKXGG-IBGZPJMESA-N 428.548 4.662 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223359417 DADRUYNOHRGHGD-KRWDZBQOSA-N 443.758 4.579 0 40 IJAB C[C@H](CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 223918871 RXIFGPLAYGNQLZ-QGZVFWFLSA-N 442.968 4.699 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224267383 JYZGEPVLTSXJBF-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224460688 GWJRDVCGXFIMTO-UHFFFAOYSA-N 428.941 4.803 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cc(C)ccc1C 224596425 RPIYZWNDHWDIHM-RUZDIDTESA-N 436.596 4.721 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224837395 RRKACZRTORFIIU-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)ccc1F 224894246 KBVPCIHUUNSREM-BJKOFHAPSA-N 443.551 4.951 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 225658439 YTLSOHHXSKOGFZ-GOSISDBHSA-N 433.017 4.763 0 40 IJAB CC(C)(C)NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1 225895746 MUFRVUQGBCGAHJ-UHFFFAOYSA-N 438.645 4.505 0 40 IJAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccccc2)n1 225927995 ITKLKFHPVVNFDN-MOPGFXCFSA-N 438.645 4.578 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3)n2)C1 225928130 XSPQHMXMOYGVBM-IBGZPJMESA-N 438.645 4.580 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257274887 NNBHJJAZDYAIJA-FQEVSTJZSA-N 430.426 4.815 0 40 IJAB O=C(c1cccnc1-c1cncs1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257278860 ODYKVMCGJNGXMG-SFHVURJKSA-N 430.533 4.804 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408557560 NUISQZNXBCXPGJ-KRWDZBQOSA-N 446.931 4.672 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(F)c3)c(Cl)c2)cc1 408597762 XZVOTZLSNOUZEC-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1cc(C)cc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)c1 408629835 IUPAWFZMKLOZFF-UHFFFAOYSA-N 428.598 4.728 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1 409381379 LVGLSPVPVAHGDI-UHFFFAOYSA-N 444.516 4.573 0 40 IJAB Cn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 876436 YUBXOYTXXGLEQJ-UHFFFAOYSA-N 447.539 4.964 0 40 IJAB CC(C)CNC(=O)c1cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2oc1=O 941577 BFRZWGQJGCNTFI-UHFFFAOYSA-N 434.275 4.705 0 40 IJAB CC(C)CNC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 999607 AKMGOLQNAPHUMG-GJZGRUSLSA-N 445.283 4.692 0 40 IJAB Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nc1)CC2 1487593 KLAHZRONIHBPPB-UHFFFAOYSA-N 428.414 4.977 0 40 IJAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c2C1 3283907 CMLPLYNVNRLULJ-CQSZACIVSA-N 440.446 4.757 0 40 IJAB CCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccccc1 6878438 BBLIETISIAECGS-UHFFFAOYSA-N 436.368 4.948 0 40 IJAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)cc2C1=O 8721816 VTPKHBPXGWPLEV-UHFFFAOYSA-N 444.487 4.672 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1 8831422 SALBIJFQHSZSDE-UHFFFAOYSA-N 447.560 4.783 0 40 IJAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c(C)c1C 8840824 DXMKFCDMRJZCCU-UHFFFAOYSA-N 428.598 4.965 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O 8862132 XUQAXMACOPHTEC-UHFFFAOYSA-N 425.916 4.753 0 40 IJAB CC1=C(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)Sc2ccccc2N1 8863547 ZDQUTJDBSSPNLT-UHFFFAOYSA-N 439.566 4.713 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O 9094730 UEESOBGACBQWRJ-UHFFFAOYSA-N 434.275 4.566 0 40 IJAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)C2=O 9125537 PARSKXVQERUORN-NPMXOYFQSA-N 441.915 4.572 0 40 IJAB C[C@H](Oc1ccccc1)c1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1 9526175 VHFUERAJODWVMZ-IBGZPJMESA-N 444.560 4.816 0 40 IJAB Cc1ccc2nc(CSc3nnc(-c4ccc(F)cc4)n3-c3ccccc3)cc(=O)n2c1 9666290 IZGFBAGGCNOGAE-UHFFFAOYSA-N 443.507 4.682 0 40 IJAB COc1ccccc1[C@H]1c2c(oc3cc(C)c(Cl)cc3c2=O)C(=O)N1c1nccs1 10233042 UIOUWXJJWGYQMA-SFHVURJKSA-N 438.892 4.970 0 40 IJAB O=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1ccccc1SC(F)F 11507428 YAYPRBOYDYKGSV-UHFFFAOYSA-N 433.885 4.861 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)c1 12181773 YBEIAYKDEWOMIP-YXYSEUPNSA-N 446.542 4.505 0 40 IJAB Cc1cc(NC(=O)c2ccc(Br)o2)n(-c2nc(-c3ccccc3)cs2)n1 12441769 HAXKSHUIFVNHJX-UHFFFAOYSA-N 429.299 4.912 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 12508192 WCFDUMKKPMDWJE-UHFFFAOYSA-N 436.533 4.627 0 40 IJAB COc1cccc(-n2cnnc2SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 12542987 BGYNNZAEHODIKP-UHFFFAOYSA-N 444.516 4.503 0 40 IJAB CN(C)c1cccc(-c2nnc(S[C@@H]3CCOC3=O)n2-c2ccc(Cl)c(Cl)c2)c1 12608601 ZXXYNNXUMXIGSZ-QGZVFWFLSA-N 449.363 4.715 0 40 IJAB Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(CC(=O)N2[C@@H](C)CCC[C@H]2C)CC1 12640248 JWPPTNGTWUKSGL-IYBDPMFKSA-N 436.522 4.790 0 40 IJAB Cc1ccc(S(=O)(=O)C2(C(=O)NCCSCc3cccs3)CCCC2)cc1C 12770341 BTFZORCRAAMNGC-UHFFFAOYSA-N 437.652 4.501 0 40 IJAB O=C(Nc1nc2c(s1)CCCCC2)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12829115 JPDONDZWXRBFKS-UHFFFAOYSA-N 445.541 4.604 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1C 12868195 HZGDQBDGUBGDFG-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccc(Cl)cc1F 12904681 JCIORBUDLMEULT-UHFFFAOYSA-N 427.888 4.946 0 40 IJAB C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)c1c[nH]c2ccccc12 13017892 NUVSZWOHTZXNRV-SFHVURJKSA-N 445.592 4.767 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)cc1 14155895 MQLRSBFVGGSXRR-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3)cc2)n2nc(C)nc2N1 14163373 CPHPAOFSRXXNGY-QHCPKHFHSA-N 432.524 4.798 0 40 IJAB COc1ccc(C2=N/C(=C\c3csc(N(C(C)=O)c4ccc(C)c(C)c4)n3)C(=O)O2)cc1 14253062 VIBWISLNMLZDFW-MTJSOVHGSA-N 447.516 4.798 0 40 IJAB O=C(CN1CCC(C(=O)c2ccccc2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 14729284 WMMZPFZAFPESJV-XMMPIXPASA-N 436.552 4.688 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCCN2C(=O)CCOc2cccc(F)c2)n1 19239687 HXQQSVXFGYTJCW-HSZRJFAPSA-N 434.515 4.817 0 40 IJAB O=C(CCOc1cccc(F)c1)N1CC[C@H](c2cc(COc3cccc(Cl)c3)[nH]n2)C1 19704342 XWPGPVRCLWNKJJ-INIZCTEOSA-N 443.906 4.566 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860141 XVYNIJQBJOXFHQ-LJQANCHMSA-N 442.968 4.674 0 40 IJAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1 20049014 ZFWARAVUGPQQFQ-GOSISDBHSA-N 442.375 4.532 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(OCC)c2)n2c1nc1ccccc12 20675819 PGEOOBGUDADTGV-PKTZIBPZSA-N 449.551 4.741 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)NC[C@H](c1ccccc1)N(C)C)oc1ccccc12 22038601 AOXXIVJRETWWIW-VGOFRKELSA-N 431.536 4.814 0 40 IJAB O=C(C[C@H]1Sc2ccccc2NC1=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 22527677 NYVQHPFTYZUGRQ-YZRYTEAFSA-N 440.568 4.903 0 40 IJAB COC(=O)c1ccc(OC)c(Cn2cnc3c(-c4cccc(Cl)c4)csc3c2=O)c1 23126542 HXZCUSBBXZGQKG-UHFFFAOYSA-N 440.908 4.622 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CSc1nccn1-c1cccc(F)c1 32716925 ZNJYJUWRKMPNIR-UHFFFAOYSA-N 449.555 4.565 0 40 IJAB Cc1nc(-c2cc(C)n(CCC(=O)NCc3ccc(NC(=O)C4CC4)cc3)c2C)cs1 32906422 PZZKFRJCZVAQBB-UHFFFAOYSA-N 436.581 4.592 0 40 IJAB CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccccc1Cl 32937508 LXSKDVANVWRBDR-KRWDZBQOSA-N 435.883 4.948 0 40 IJAB CCN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc2ccccc2c1 35316382 GOYOGBSFQHXZNV-UHFFFAOYSA-N 437.348 4.796 0 40 IJAB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)NCc3ccccc3-n3cccn3)c12 36616010 VRLNPIFIHPADQN-UHFFFAOYSA-N 448.530 4.722 0 40 IJAB CCc1cccc2c(/C=C3\NC(=S)N(C)C3=O)cn(Cc3c(F)cccc3Cl)c12 39556343 IZVWWXHEGIINGX-GRSHGNNSSA-N 427.932 4.732 0 40 IJAB CCc1nn2c(ncc3c(=O)n(Cc4ccc(OC)cc4)ccc32)c1-c1ccc(Cl)cc1 40397427 AQSXERHKVNNNOJ-UHFFFAOYSA-N 444.922 4.984 0 40 IJAB O=C(NCC1CCCCC1)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 49006503 XUKXBCCZQMMQDC-UHFFFAOYSA-N 445.567 4.712 0 40 IJAB COc1cccc(C(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)c1OC 49432706 NUTQXMSRZDNALR-UHFFFAOYSA-N 432.929 4.651 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccc(F)cc1 57486967 MWXTWWHQCYPWJT-UHFFFAOYSA-N 446.360 4.882 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccsc3c2=O)c(C)c1 57488679 XDNKMMUAVOEJAH-UHFFFAOYSA-N 447.585 4.745 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1CS(=O)(=O)Cc1coc(-c2ccccc2)n1 59744912 RCXPQISQIULVPP-UHFFFAOYSA-N 427.913 4.604 0 40 IJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1 61237821 VBEXNXLEXMNMHP-IBGZPJMESA-N 431.536 4.849 0 40 IJAB O=C(/C=C/c1ccc(OCc2ccccc2Cl)cc1)N[C@H](Cc1ccccc1)C(=O)O 62715569 LBBUAVKEJAQKEF-MEWQITQSSA-N 435.907 4.744 0 40 IJAB NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(C(=O)CCCc4ccccc4)C3)n2)c1 72350361 HECAUXIFPMCDDM-HSZRJFAPSA-N 427.548 4.576 0 40 IJAB CNc1ncccc1CN1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1 72359813 REBSFHBZRZEHPM-UHFFFAOYSA-N 427.474 4.979 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1C(=O)c1cc(C2CC2)on1 72370741 BSQPFIVUDWDDQG-INIZCTEOSA-N 437.565 4.754 0 40 IJAB CCOc1ccc(CN2CCC(c3ccc(Nc4ncccc4C)cn3)CC2)cc1CO 72374332 XGGPUYBKKBSGNE-UHFFFAOYSA-N 432.568 4.799 0 40 IJAB CCOc1ccc(C(=O)Cn2cc(-c3nc(-c4ccccc4Cl)no3)ccc2=O)cc1 77200468 YQWIEBIKVRGURH-UHFFFAOYSA-N 435.867 4.500 0 40 IJAB COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(Cl)cc2)c1 96335961 YWQCCTCTBDBCCY-OFNKIYASSA-N 447.874 4.987 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C3CCC3)c3nccs3)CC2)s1 100223491 DNARSYRBQFQWJO-JTDSTZFVSA-N 431.627 4.707 0 40 IJAB COc1cc(Br)cc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1ccc(F)c(F)c1 101085238 FHGFKTFRWNGKPN-KBXCAEBGSA-N 425.229 4.506 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(I)cc1 218009467 SDIIRHIXJWZIDB-UHFFFAOYSA-N 436.474 4.959 0 40 IJAB Cc1c(NC(=O)c2cccc(OCc3ccccc3Cl)c2)c(=O)n(-c2ccccc2)n1C 219838055 PWNYPMSUHQFQBR-UHFFFAOYSA-N 447.922 4.969 0 40 IJAB O=C(NCc1nc(-c2ccccc2Cl)no1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 222596093 QBDGQFKTBUTSBA-MRXNPFEDSA-N 445.350 4.572 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 223399209 MDUFKVCQWZXNLT-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1cc(Cl)cc(Cl)c1 223665646 ASXAWOVQTSCJGI-UHFFFAOYSA-N 449.359 4.650 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 223817691 ZWGDOFOEKXTDMZ-JOCHJYFZSA-N 428.548 4.545 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(Br)c2)c1 223933112 KVFHDGRIWUODOE-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)cc1 223982638 XHWWJFZPVLQUJZ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC(=O)c1cccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)c1 224271795 KJFAYVLSDAWKFS-UHFFFAOYSA-N 442.924 4.620 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224300283 VRPCJFHSMRLDAQ-OAQYLSRUSA-N 430.976 4.588 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 224342158 JMONWQSTHNZSHL-OAQYLSRUSA-N 430.976 4.588 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224364127 QEZBCKLJNALMAU-JOCHJYFZSA-N 446.950 4.724 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 225119514 OPBMGZAZAUPTRP-LEWJYISDSA-N 432.564 4.859 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1 225688311 HHEKCINVTCVGAD-LJQANCHMSA-N 439.581 4.719 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]12 253498799 YHGXHXTZNBXLKF-QDNYNCIISA-N 430.629 4.877 0 40 IJAB biogenic COc1ccc(CN(C)C)cc1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CC(C)C 257267147 MGDOHVUVAYDHOL-WMZCSSNRSA-N 442.644 4.802 0 40 IJAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1 257274317 NKLVVSSRIPLVCT-NRFANRHFSA-N 439.519 4.534 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 257343928 ZUZKQCUKZJESCC-NRFANRHFSA-N 432.543 4.793 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408644313 SLXIZBBNJNYHHZ-CQSZACIVSA-N 435.307 4.552 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2cc(C)ccc2C)N[C@H]1c1ccccc1 408988466 IAQGMJZQINWIOG-QFIPXVFZSA-N 437.565 4.513 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C1=O 409096726 LVBXFVHVTQRBDK-SVZNOHIVSA-N 434.517 4.596 0 40 IJAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OCC 409209225 HWGFFQXOTLJOBX-CCNLRRDASA-N 435.542 4.642 0 40 IJAB C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCC[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C)C1 508912686 ASZVJVXHDHOTRK-FAYOUJPWSA-N 430.592 4.740 0 40 IJAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccccc2OC)Cc2ccccc21 643588507 GYDIQXGZNFXJBW-UHFFFAOYSA-N 438.568 4.671 0 40 IJAB COc1cc2c(cc1OC)[C@H](NC(=O)CC1(N3Cc4ccccc4C3=O)CCCCC1)CC2 1548348576 MSISAAFRCSDNCN-JOCHJYFZSA-N 448.563 4.556 0 40 IJAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1)c1ccccc1 666093 AQMPGXYZXMZQRP-PMACEKPBSA-N 436.577 4.536 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 916702 LDACUTKYQAUASE-QZTJIDSGSA-N 438.597 4.912 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(OCC)cc2)sc(C(=O)OC(C)(C)C)c1C 2087360 MQXJRLMPSGEERU-UHFFFAOYSA-N 433.526 4.840 0 40 IJAB CCCCC(=O)c1ccc(Oc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1 2130533 FDSAPANDAZILLM-UHFFFAOYSA-N 434.492 4.649 0 40 IJAB biogenic Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(Cl)c1 2327257 VQEXQVACSTYUBJ-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 2648463 BHEOKQAVNUCWTP-UHFFFAOYSA-N 436.577 4.954 0 40 IJAB Cc1ccc2nc(CSc3nc4ccccc4c(=O)n3C3CCCCC3)cc(=O)n2c1 3438258 JRWIEVYZQCZDGP-UHFFFAOYSA-N 432.549 4.510 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N2CCCC[C@@H]2C)n1C1CCCCC1 6525451 GSBGQQQFZBTLTO-KRWDZBQOSA-N 428.602 4.952 0 40 IJAB CC[C@@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 6631943 STQAOONVQUCQKU-LERXQTSPSA-N 430.858 4.734 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1cc(C)cc(C)c1 8335684 PTWDBSRGHYXQAV-UHFFFAOYSA-N 426.582 4.737 0 40 IJAB Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccco2)cc1 9058660 SLCKTQJMCNYHKK-NRFANRHFSA-N 426.432 4.596 0 40 IJAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)Nc2cccc(F)c2)cc1 9101117 YONKVUARNAHCBF-QGZVFWFLSA-N 425.485 4.602 0 40 IJAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccnc3)sc2c1 9123841 FFSHEFJVBQYYON-HXUWFJFHSA-N 425.469 4.856 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c(C(=O)O)c1OC 9215751 LDQBZPLRPVJFHJ-AOMKIAJQSA-N 436.489 4.706 0 40 IJAB O=C(CSc1nnc(-c2cccs2)o1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9254825 LKGMQRVSJWZOEL-UHFFFAOYSA-N 429.523 4.961 0 40 IJAB CCCSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1cccc(C(F)(F)F)c1 9368991 YDRPSNXAYJTINW-UHFFFAOYSA-N 438.450 4.857 0 40 IJAB CC[C@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 9382872 DOWJCVAHEGUJIT-AWEZNQCLSA-N 426.567 4.591 0 40 IJAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C(=O)OC)C1 9639094 BBSWNIOEVJCTFV-UHFFFAOYSA-N 444.553 4.599 0 40 IJAB COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(Br)c(C)c1 9646569 ORSANMBBWPYIKQ-UHFFFAOYSA-N 440.340 4.560 0 40 IJAB O=C(COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)NC1CCCC1 9883654 YXPDCKGKWHXSDA-UHFFFAOYSA-N 426.563 4.804 0 40 IJAB CCOc1cccc2c1N(C(=O)CSc1nnc(-c3cccnc3)o1)C(C)(C)C=C2C 9938350 AIPZYRRYNVRPSO-UHFFFAOYSA-N 436.537 4.851 0 40 IJAB COc1ccc(C(=O)Nc2c(C(=O)Nc3ccc(OC)c(OC)c3)oc3ccccc23)cc1 10246656 ZWQXTUCTRFHHAL-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12 12345115 OFJWREGQJKMVRR-UHFFFAOYSA-N 444.969 4.530 0 40 IJAB COCCOC(=O)c1c(C)n(CCOc2ccc(F)cc2)c2c1cc(O)c1ccccc12 12372304 IRDNPPYMEXTIGV-UHFFFAOYSA-N 437.467 4.830 0 40 IJAB O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N(C1CCCCC1)C1CCCCC1 12425065 BCQJRLWUNZEXFC-NRFANRHFSA-N 444.597 4.527 0 40 IJAB O=C(CNC(=O)C1CCCCC1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 12549282 VCARSNYNJOUWGR-HXUWFJFHSA-N 437.971 4.766 0 40 IJAB Cn1ccnc1Sc1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc1 12628573 AXNYQZAZJUNXLG-UHFFFAOYSA-N 444.545 4.890 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1 12788178 MOPCKWKQGKURPL-BETUJISGSA-N 446.960 4.621 0 40 IJAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N1CCC[C@@H](C)C1 12987890 GXEOWHZEJFBVKS-CABCVRRESA-N 434.993 4.585 0 40 IJAB Cc1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)cc1 13424569 QIHWYMDETVTGLQ-NDENLUEZSA-N 434.879 4.787 0 40 IJAB Cc1nc(C)c(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1 13687981 LTQCQNBUJOVNDP-UHFFFAOYSA-N 427.520 4.586 0 40 IJAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O 14138692 CBYZBBIYZVRYNG-KRWDZBQOSA-N 428.113 4.723 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 15419452 JLEVVYWSNFGHJJ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1cc(Br)ccc1NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O 15883313 CXPJJNFAZNHXCH-UHFFFAOYSA-N 448.320 4.768 0 40 IJAB CCCCOC(=O)[C@H](CCCC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18176249 OQPAMSKMUVBUBD-PKFSMUTISA-N 445.559 4.781 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCn2c(=O)oc3cc(Cl)ccc32)cs1 18235806 ZNNSBBDESCWBBF-UHFFFAOYSA-N 439.924 4.659 0 40 IJAB CCCCSc1nnc(SCC(=O)Nc2cccc(C(=O)N(CC)CC)c2)s1 19181700 KEVLTTCLWUOOIN-UHFFFAOYSA-N 438.644 4.643 0 40 IJAB O=C(c1ccccc1F)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19347511 CWQRKBHOHCUVLO-FQEVSTJZSA-N 439.494 4.760 0 40 IJAB Cc1cc(Oc2ccc(NC(=O)COc3ccccc3F)cc2)cc(C2CCNCC2)n1 19570458 KMPCHHWVPGOSTH-UHFFFAOYSA-N 435.499 4.806 0 40 IJAB Cc1nc(C2CCN(Cc3ccccc3)CC2)nc2c1CCC(=O)N2Cc1cccc(F)c1 19703791 VREXCLWQVYUAIF-UHFFFAOYSA-N 444.554 4.783 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@@H](c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)s1 19767370 GBPLUNGAONJNIA-QGZVFWFLSA-N 438.528 4.566 0 40 IJAB COc1ccc(Cc2nnc(SCc3nnc(-c4ccccc4Cl)o3)o2)cc1OC 19929192 NRPVRTCHCFXPPQ-UHFFFAOYSA-N 444.900 4.673 0 40 IJAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1OC 20457154 LLSPZKYGNRTMCX-QGZVFWFLSA-N 442.581 4.839 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1C(=O)N1CCCCCC1 26119789 LHMHQIVTDFTZCP-UHFFFAOYSA-N 432.611 4.842 0 40 IJAB COc1ccc(OC)c(NC(=O)Nc2nn(Cc3cccc(C)c3)cc2Br)c1 27917412 SIWPZPDDMKDVPG-UHFFFAOYSA-N 445.317 4.664 0 40 IJAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)s1 32739408 SIAPFCAWAUUAKL-HNNXBMFYSA-N 435.528 4.600 0 40 IJAB CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 32814212 OVHTXOOXOYQJSV-UHFFFAOYSA-N 432.895 4.780 0 40 IJAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)no1 32845893 SUYQIMTXJSUARK-MWTRTKDXSA-N 449.532 4.695 0 40 IJAB O=C(NCc1ccc(F)c(Cl)c1)c1ccc(Oc2nccnc2N2CCCCC2)cc1 33170760 VIIOBCSOJKBJIS-UHFFFAOYSA-N 440.906 4.982 0 40 IJAB CCCN1C(=O)S/C(=C\c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O 34736045 VPXJMOMIJGJUCZ-BKUYFWCQSA-N 434.517 4.923 0 40 IJAB CCOC(=O)CSc1nc2ccccc2n1CC(=O)Nc1ccccc1-c1ccccc1 35315287 IOLDAWDYMDISNX-UHFFFAOYSA-N 445.544 4.997 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1C)C(c1ccc(C)cc1)=N2 35372502 GXMUNFZMMSIFBO-UHFFFAOYSA-N 434.609 4.689 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 43729654 QNWDUSMUDZYWSX-LNEBKTTKSA-N 426.541 4.505 0 40 IJAB COc1cccc(-c2cc(O)nc(SCc3nc(-c4ccccc4Cl)no3)n2)c1 44169524 BCOWUQDVNPXEIE-UHFFFAOYSA-N 426.885 4.854 0 40 IJAB O=C(CSc1cc(-c2nc(C3CC3)no2)ccn1)Nc1ccc(Br)cc1 49405447 GWRNWQZUQHHEIJ-UHFFFAOYSA-N 431.315 4.502 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)cc1 57523144 ZMUQSOHGLZFHDX-UHFFFAOYSA-N 432.549 4.783 0 40 IJAB Cc1cc(C)n(Cc2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)n1 57995313 DHTAZIXJNYLNNQ-UHFFFAOYSA-N 438.575 4.659 0 40 IJAB O=C(Cn1ccc(=O)c2ccccc21)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 58414085 GBRYCBRUDVFYOO-UHFFFAOYSA-N 444.343 4.994 0 40 IJAB O=C(CN1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)Nc1nccs1 72348917 UOXVHNYJENKFKU-QGZVFWFLSA-N 426.973 4.600 0 40 IJAB NS(=O)(=O)c1ccc(Sc2ccccc2C(=O)Nc2ccc(F)c(Cl)c2)cc1 78964278 DHYMWAGDOLHUEZ-UHFFFAOYSA-N 436.917 4.530 0 40 IJAB O=C(NOCc1ccccc1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 89836723 YKXLRCULEAXEKX-UHFFFAOYSA-N 434.293 4.921 0 40 IJAB O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)c1ccccc1Br 90607138 RCQFPUMGQIZMFY-UHFFFAOYSA-N 425.330 4.753 0 40 IJAB CC[C@@H](NC(=O)c1cccnc1SC(F)(F)F)[C@H](O)c1ccc(C(F)(F)F)cc1 95992925 HVFFAMQQQADFSN-ZIAGYGMSSA-N 438.393 4.954 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3ccc(C)cc3)CC2)Oc2ccccc21 96243240 PXBGUMUEEBXVRA-QFIPXVFZSA-N 434.580 4.795 0 40 IJAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 101240717 JGCLUPJKQSWUFA-KBPBESRZSA-N 429.303 4.675 0 40 IJAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118915675 DFWCSGAJNBBVMR-KOVLXLRESA-N 446.628 4.891 0 40 IJAB in-vitro O=C(CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(F)cc1 138859646 IWRNPKNHQPYAPO-UHFFFAOYSA-N 436.439 4.519 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 220556283 VDLNLSSZVFEQAY-YADHBBJMSA-N 430.614 4.732 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 222413835 AEUMCRMUEONVSX-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB CC(C)c1ccc(OCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(Br)c1 222699758 LTPNEPJLPYTKNS-AWEZNQCLSA-N 434.330 4.600 0 40 IJAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223039947 BDCQYIZVXBBZJT-NRFANRHFSA-N 449.016 4.561 0 40 IJAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223364453 GTJWUVCBVCDCAI-AREMUKBSSA-N 430.548 4.752 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 223704010 IBJUCYJXTZVRRX-DEOSSOPVSA-N 438.612 4.919 0 40 IJAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 224077957 GALHOKLMUPXXSR-SFHVURJKSA-N 428.548 4.660 0 40 IJAB COc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 224239528 WERYJPICMRELKC-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)cc1 225212575 GDPAXDSMUVCVGF-DEOSSOPVSA-N 440.559 4.633 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 225643235 HCPBIORQLYCKAC-PGRDOPGGSA-N 430.589 4.781 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225661362 LTTRIMVFCKOQHZ-VGOFRKELSA-N 448.579 4.920 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc21 225709992 JVUKMPCUNDLNFP-HNNXBMFYSA-N 432.611 4.981 0 40 IJAB CN(c1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1)S(=O)(=O)c1ccccc1 225980976 QOWDZCLQALJEPM-UHFFFAOYSA-N 449.359 5.000 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 257255637 KIHNEVXIKCUKQG-VWLOTQADSA-N 439.494 4.641 0 40 IJAB Cn1cc(-c2ccc(C(=O)N3CCC[C@@H](c4cccc(-c5ccccc5F)n4)C3)cn2)cn1 257319403 VSHNGKBPYMYUDB-LJQANCHMSA-N 441.510 4.703 0 40 IJAB c1cnc(Oc2cccc(CN3CCOC[C@@H](Cc4cccc5ccncc45)C3)c2)nc1 257334272 YFFIWUASHCLBIW-NRFANRHFSA-N 426.520 4.508 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260912535 BARRZFDPNJPXQX-KSFYIVLOSA-N 449.016 4.641 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409180487 YGZYPURQKKHFRN-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB Cc1cccc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409252263 WYHDEZBOMNDQOO-HXUWFJFHSA-N 436.577 4.914 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 409357669 BXCKAKICASOWAI-UHFFFAOYSA-N 433.002 4.941 0 40 IJAB O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)[C@@H]1C[C@H]1c1ccc(Br)cc1 1537390450 ZDJHZXIJPDPDIM-VQTJNVASSA-N 441.300 4.540 0 40 IJAB CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(OC)c2OC)cc1 669287 FSVMCNBSWYAVPF-DEOSSOPVSA-N 434.492 4.882 0 40 IJAB CC(C)OC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845181 MCWJNNPTXYYMSA-UHFFFAOYSA-N 428.208 4.743 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(C)c3)cc2c1 884901 ZGYLBORQXZFQAN-JOCHJYFZSA-N 435.593 4.777 0 40 IJAB CCOC(=O)[C@H](CC)Sc1nnc(COc2ccc(C)cc2)n1Cc1ccccc1 899552 JWVDHNCCHCULBT-FQEVSTJZSA-N 425.554 4.648 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)C(F)(F)F 1365714 WSTABOMVSFIPQY-HXUWFJFHSA-N 437.506 4.853 0 40 IJAB O=S(=O)(Cc1ccccc1)C(CCCc1ccccc1)S(=O)(=O)Cc1ccccc1 1703749 PXSIZWACDWZRDJ-UHFFFAOYSA-N 442.602 4.565 0 40 IJAB Cc1sc2nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n(C)c(=O)c2c1C 2233627 LVHFDUYBEVEOKL-UHFFFAOYSA-N 428.366 4.649 0 40 IJAB CCCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(OC)c2)sc2c1CC[C@H](C)C2 2751732 QCCGVVDZKJCISV-AWEZNQCLSA-N 431.554 4.638 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccs2)sc2c1CC[C@@H](C)C2 3097007 WBWQVNBDWSJDHD-YPUOHESYSA-N 434.608 4.638 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)c2cccc(OCC)c2)cc1OCCC 6811511 UUEZTVVASYFTRS-UHFFFAOYSA-N 425.485 4.965 0 40 IJAB COc1ccc(OC)c(C(=O)CSc2nccc(-c3ccc(Br)cc3)n2)c1 8670331 GMBNMUMCMVZYBT-UHFFFAOYSA-N 445.338 4.898 0 40 IJAB COc1ccc([C@H](NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)c2ccccc2)cc1 8709611 YOEKBHBRPRHEBT-FTJBHMTQSA-N 432.589 4.972 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(Br)cc1F 8825143 XSROIKVDEPCVLZ-UHFFFAOYSA-N 443.272 4.858 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@H](c3ccccc3)C(C)C)n2)cc1OC 8937159 PRCHVKMCBISYNL-QFIPXVFZSA-N 425.554 4.753 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)[nH]2)cc1 9306156 RTSCWVFAEPWVDP-UHFFFAOYSA-N 447.358 4.590 0 40 IJAB CCCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 9372985 UCFZDZARCWEONO-UHFFFAOYSA-N 437.352 4.629 0 40 IJAB COc1ccc(NC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)c(OC)c1 9419097 MYGVYQKDSRJKQD-UHFFFAOYSA-N 435.476 4.971 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cn3c(C)cccc3n1)CC2 9467363 APGVEWYPQBXYSU-QHCPKHFHSA-N 433.533 4.509 0 40 IJAB Brc1ccc(CSc2nnc3ccc(-c4ccc5c(c4)OCO5)nn23)cc1 9829158 SXORIBFFQXAGPR-UHFFFAOYSA-N 441.310 4.575 0 40 IJAB CC(C)(C)c1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 10326625 ICAIZFVWMGGVQA-UHFFFAOYSA-N 429.369 4.696 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(F)cc4F)cc3C[C@@H]2C)cc1 10326795 TUKWWSBAVFJECS-HNNXBMFYSA-N 442.487 4.665 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)N3CCCc4ccccc43)cc2)S(C)(=O)=O)cc1C 10449574 UOMRBDFJVRBAJB-UHFFFAOYSA-N 448.588 4.863 0 40 IJAB O=c1[nH]c(CN(Cc2ccccc2)C(=S)Nc2ccccc2Cl)nc2ccccc12 10945597 BHJDULAJJZRUNC-UHFFFAOYSA-N 434.952 4.976 0 40 IJAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11073481 OEAABXBCYJLPIU-LJQANCHMSA-N 437.543 4.684 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl 12571600 WXPAEWSWQBDSDT-INIZCTEOSA-N 438.351 4.833 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 12681057 FEODFWDOAPOSOC-HSZRJFAPSA-N 441.535 4.574 0 40 IJAB COc1ccc2cc([C@@H](C)C(=O)N3CCC(C(=O)Nc4ccccc4O)CC3)ccc2c1 12732250 WWNQWCBMSFFOEI-QGZVFWFLSA-N 432.520 4.535 0 40 IJAB CCc1nc(SCc2cc(=O)n3cccc(C)c3n2)nc(N)c1-c1ccc(Cl)cc1 12756515 POVZVOIWUZBBGI-UHFFFAOYSA-N 437.956 4.550 0 40 IJAB O=C(c1ccco1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 12772521 VGIUEHJBUVTLJR-OAHLLOKOSA-N 433.327 4.991 0 40 IJAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CSc1nnc(C2CC2)o1 12812579 HLKJJESRGLTHAF-UHFFFAOYSA-N 448.342 4.720 0 40 IJAB CC(C)c1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 12869714 LHUDXWXPKDWPHX-QFIPXVFZSA-N 449.580 4.503 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)n2)cc1 13007553 FYWLBPAOLALCHI-NRFANRHFSA-N 438.959 4.584 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)Nc1ccc2c(c1)OCCO2 13117777 YKMSNNKYDJXLGP-UHFFFAOYSA-N 429.501 4.799 0 40 IJAB CCn1nnc2cc(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3C(F)(F)F)ccc21 14367530 VBPUVQNRMBNZTB-UHFFFAOYSA-N 443.385 4.568 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 14426203 OJPPQALAPBTTIM-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)o2)cc1 16680475 KSAJXIVCNPQUON-UHFFFAOYSA-N 440.902 4.900 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3cc(C)n(Cc4ccccc4F)n3)cc(C)nc21 17098946 KPMOQHKJRRYUCU-UHFFFAOYSA-N 434.519 4.793 0 40 IJAB Cc1ccc(N2CCN(Cc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)C[C@H]2C)cc1 17173173 MGNHOCXYAYGZBV-HXUWFJFHSA-N 442.538 4.544 0 40 IJAB COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cc(C)ccc1C 17206986 JFIDWLVIJRSFRC-UHFFFAOYSA-N 448.548 4.668 0 40 IJAB O=C(NCc1ccncc1)c1cc([C@H]2CCCN(Cc3cccc4ccccc34)C2)no1 19376381 MBGIHNCDTOXYTE-QFIPXVFZSA-N 426.520 4.532 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccc2OC)C1 19528739 UIEWOCRTPXWIKS-NDEPHWFRSA-N 443.591 4.718 0 40 IJAB COc1cccc(C(=O)N2CCC[C@H]2c2cc(C(F)(F)F)c3c(NC(C)C)n[nH]c3n2)c1 19742464 XICWTGZBENFXFW-KRWDZBQOSA-N 447.461 4.783 0 40 IJAB Cc1ccccc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3cccc(Cl)c3)nc12 21663754 NZLNDQGVWSOTDV-UHFFFAOYSA-N 442.906 4.917 0 40 IJAB Cc1cccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4cccc(Cl)c4)cc23)c1 21867869 YDRLXWPMXFRKRR-UHFFFAOYSA-N 443.894 4.542 0 40 IJAB COc1ccc(-n2c(C)nc3ccc(NC(=O)CSCc4ccccc4)cc3c2=O)cc1 22498820 KCWHICLQBYSDBM-UHFFFAOYSA-N 445.544 4.575 0 40 IJAB OCCn1c(CN2CCc3sccc3[C@H]2c2cccs2)nc2ccc(Cl)cc21 23983480 KKACQJMYETZBLA-NRFANRHFSA-N 429.998 4.953 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)C1(c2ccccc2)CC1 24434834 YSFNBMKRELLHOV-UHFFFAOYSA-N 426.925 4.811 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)cc1 24606001 DLCQNHPYVNRUQB-UHFFFAOYSA-N 444.553 4.523 0 40 IJAB COc1ccc(CNc2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)s2)cc1 27828613 AYIREPMPNCWNQS-MRXNPFEDSA-N 446.623 4.676 0 40 IJAB Cc1ccc2c(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)oc2c1C 27995105 IIXGAIRLAPEMQL-UHFFFAOYSA-N 441.534 4.868 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C12CC3CC(CC(C3)C1)C2 32983823 GOKYZYWTIAZJRB-OIBAJTQMSA-N 441.593 4.978 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 33794499 NCFNSHSDFBYCIH-LJQANCHMSA-N 442.968 4.841 0 40 IJAB O=C(c1ccccc1C(F)(F)F)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1 40073265 WFKAZNFQAGLJEV-UHFFFAOYSA-N 427.879 4.514 0 40 IJAB O=C(Nc1ccccc1SC(F)F)N1CCN(C(=O)c2cc3ccccc3o2)CC1 40103924 AOSNXNXFPSUJRN-UHFFFAOYSA-N 431.464 4.737 0 40 IJAB CCOc1ccc(/C=C/C(=O)Nc2ccc(OC)c(OCc3cn4ccccc4n3)c2)cc1 40152488 BKRNCYYLYQOZFL-NTEUORMPSA-N 443.503 4.973 0 40 IJAB Cc1ccccc1OC[C@@H](C)NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 44852583 NVCCDUDMAFTNRW-GOSISDBHSA-N 445.401 4.553 0 40 IJAB O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2)c1csc(-c2ccccc2)n1 49524339 VQDWMCDNYCVJHF-SFHVURJKSA-N 433.533 4.840 0 40 IJAB COC(=O)c1c(NC(=O)CN(C)Cc2c(F)cccc2Cl)sc2c1CC[C@H](C)C2 58160385 NBROJDLVNFFCAI-LBPRGKRZSA-N 438.952 4.523 0 40 IJAB COc1cccc(SCC(=O)Nc2nc(-c3ccc([C@@H](C)NC(C)=O)cc3)cs2)c1 59274939 CDEUEGQREGZWMO-CQSZACIVSA-N 441.578 4.747 0 40 IJAB CCC(=O)c1cn(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12 64987065 HXGNRBWLRZASKG-SANMLTNESA-N 434.536 4.909 0 40 IJAB CC[C@@H]1CCCCN1c1cc(SCC(=O)Nc2ccc(Br)cc2)ncn1 67255853 YNKXAZAQLAZAHY-MRXNPFEDSA-N 435.391 4.739 0 40 IJAB Clc1cccc(-c2noc([C@@H]3CC34CCN(Cc3nc(-c5ccco5)no3)CC4)n2)c1 69652390 NFEPIBORBCULLI-INIZCTEOSA-N 437.887 4.803 0 40 IJAB Nc1c(Br)cc2nc(-c3cncc(Br)c3)oc2c1Br 70461399 ROBLPHDXPKGBMJ-UHFFFAOYSA-N 447.912 4.760 0 40 IJAB CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)[C@H]2CCCCN2Cc2ccc(F)cc2)c1 72310172 KJQIGQNEQVUANN-JOCHJYFZSA-N 446.588 4.532 0 40 IJAB Cc1oc(C2CC2)cc1C(=O)N1CCC2(CC1)C[C@]1(CO2)Nc2ccccc2-n2cccc21 72327276 PQFODWZXNZDCCP-HHHXNRCGSA-N 443.547 4.972 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccs1 72330417 BDSNDCCWSDDRFK-JTSKRJEESA-N 427.520 4.805 0 40 IJAB Cc1csc(Nc2cccc([C@H]3CCCN3S(=O)(=O)c3ccc(C)c(F)c3)n2)n1 72375321 MIDGVJMOQHYHLU-GOSISDBHSA-N 432.546 4.563 0 40 IJAB O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 72406054 NNXDYIUFUBZUCK-XMMPIXPASA-N 431.580 4.973 0 40 IJAB COc1ccc(-c2nnc(-c3ccc(OC)c(Br)c3)o2)cc1Br 73634437 QXOLCFYMDSJUFF-UHFFFAOYSA-N 440.091 4.946 0 40 IJAB COc1ccc(COCc2cccc(NC(=O)N3CC[C@H](CN4CCCCC4)C3)c2)cc1 95946260 YVORLFCOUREFIT-HSZRJFAPSA-N 437.584 4.752 0 40 IJAB COCc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 100743685 UHMMGHXUQMLAHI-PUZFROQSSA-N 434.540 4.599 0 40 IJAB O=C(Nc1ccc(OCc2ccccc2)cc1)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 100863011 JGVXARAXALLHDY-QJMPUOCTSA-N 428.536 4.791 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)c(OC)c2)c1[C@H]1C(=O)Nc2ccc(Cl)cc21 101612973 YOOJYUQTRWLOTH-IBGZPJMESA-N 440.883 4.531 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 103716479 GWPGNDWVCFUGTK-JTQLQIEISA-N 428.113 4.748 0 40 IJAB C[C@@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 118931844 YTJNQAHVNWYWIX-LNNIBLRESA-N 446.628 4.891 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 220373802 UZCHWJBVAAMNJG-DYESRHJHSA-N 437.005 4.687 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 222556027 AQSQDUDTDBHFHO-NRFANRHFSA-N 433.017 4.905 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222589999 GKIZVKVUCWAOMM-LJQANCHMSA-N 437.367 4.704 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1NC(=O)C(C)C 223201560 FZKQUPXWJFXNJF-UHFFFAOYSA-N 432.489 4.823 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1C 223320421 RKFMYEUIGMSWOT-TUACAJSNSA-N 432.593 4.641 0 40 IJAB COc1ccc(CN(C(C)=O)[C@H](C(=O)NCc2ccccc2Cl)c2ccccc2)cc1 223541459 NNXMHGIEPLEPGU-DEOSSOPVSA-N 436.939 4.755 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223604118 HWPDGEOUPWQAKD-QFIPXVFZSA-N 430.589 4.783 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C)cc2C)cc1OC 224150143 XAYIFEHYSXNXHG-UHFFFAOYSA-N 432.520 4.545 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 224185673 VHHBPRYNBUHCAU-JOCHJYFZSA-N 442.987 4.893 0 40 IJAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 224197625 MPQWOUGSJCCFJE-RPWUZVMVSA-N 425.561 4.812 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224243770 PKAVSEYMIOIRMP-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 224407582 CLHLETLZIUCEFJ-UHFFFAOYSA-N 449.359 4.767 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 224619839 ZIYWMYHVRCXGQY-OAQYLSRUSA-N 430.976 4.607 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 225445564 TVQKDPRIZKZKMF-DEOSSOPVSA-N 432.564 4.595 0 40 IJAB Cc1nc2cc([C@H]3CCCN3C[C@@H]3CC=CCC3)nn2c(C)c1CCC(=O)NC1CCCC1 257217284 CYJFUOMKNFMOTI-PXDATVDWSA-N 449.643 4.831 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(C(=O)c1cnc(C(C)C)nc1C)C3 257228131 FSLLFBHDHLFYMY-RBBKRZOGSA-N 435.568 4.608 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2ccc3ccoc3c2)C1 257237457 HGOFCZLYRYZGCI-JOCHJYFZSA-N 432.564 4.750 0 40 IJAB Cc1ccccc1Cc1cccc([C@H]2CN(C(=O)c3n[nH]c4c3CCCCCC4)CCO2)n1 257309042 TZHDWSVFRIBQOE-RUZDIDTESA-N 444.579 4.577 0 40 IJAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccccc2)cc1 408696390 AUYIMFOBKDAIIV-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)c1 408906007 CBDWFMJLCFGSJE-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCc1ccc(C2=NN(C(=O)COc3ccc(C(C)(C)C)cc3)[C@@](O)(C(F)(F)F)C2)cc1 409104486 IZMADUPYSWOYKS-QHCPKHFHSA-N 448.485 4.813 0 40 IJAB COc1cc(Br)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1O 409141194 IZORUUQPZZNCAB-OVCLIPMQSA-N 426.332 4.780 0 40 IJAB O=C(Nc1cccc(C(=O)N2C[C@H](c3ccccc3)[C@@H]3COCC[C@@H]32)c1)c1ccc(F)cc1 561176271 FLCFCKDSTUYRTO-DSITVLBTSA-N 444.506 4.723 0 40 IJAB CCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3ccncc3)n2)cc1 575443574 VNIKBFVLMMDWMX-UHFFFAOYSA-N 443.507 5.251 0 40 IJAB FC(F)(F)c1cc(NC2CC3(CCN(Cc4ccc(-n5ccnc5)cc4)CC3)C2)ncn1 585103412 OWDLCDPMRWNCBA-UHFFFAOYSA-N 442.489 4.538 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1 796361 OBLGEDKWLHVZIB-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1C 815727 PBZTXLMYZHBCCF-UHFFFAOYSA-N 429.505 4.884 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)c(C)c1 915492 LOOZYLJDXAQNJX-UHFFFAOYSA-N 445.386 4.901 0 40 IJAB CC[C@@H](C)Nc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 1097642 LJXXHABBIKZHFO-SECBINFHSA-N 425.333 4.665 0 40 IJAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(C)cc4)nc(N)c23)CO1 1239385 IYLYYGXUNSRESB-OAQYLSRUSA-N 428.583 4.554 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 1368160 KNBPULYWIQYEBP-JTQLQIEISA-N 449.985 4.502 0 40 IJAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(C)cc1C 2184822 XGRUPNFIVAZXJD-UHFFFAOYSA-N 443.521 4.667 0 40 IJAB COCCCn1c(SCC(=O)c2ccc(F)c(F)c2)nnc1-c1ccc(Cl)cc1 2625633 JSSQEYIBCXXAEC-UHFFFAOYSA-N 437.899 4.888 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCO4)cc1C 2693533 MHQNUMUUECNXBC-UHFFFAOYSA-N 445.496 4.644 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(F)c1 2890293 LLASPLKVGVMOID-NRFANRHFSA-N 442.918 4.863 0 40 IJAB Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1 3409761 NENOFSNVBNTHLF-UHFFFAOYSA-N 428.315 4.681 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccccc1 3563545 BXBZHONAOVGACN-UHFFFAOYSA-N 429.501 4.697 0 40 IJAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)c1 4787056 BMOZRXAWPVJNGG-DEOSSOPVSA-N 440.503 4.981 0 40 IJAB Cc1nc(-c2ccc(NC(=O)c3ccccc3S[C@H]3CCS(=O)(=O)C3)cc2)cs1 8724370 CMNJVDKVEYZBGY-KRWDZBQOSA-N 444.603 4.650 0 40 IJAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1 8755503 TZNNDWQBSGSAGF-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB O=C(Cc1csc(SCc2ccc(Cl)cc2)n1)N1CCN(c2ccccc2)CC1 8854268 DRILKQCMMDFCDY-UHFFFAOYSA-N 444.025 4.980 0 40 IJAB COc1ccc(C(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1Br 8903618 WHVBTFOPWUSITG-UHFFFAOYSA-N 449.326 4.885 0 40 IJAB Cc1cccc(CN2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)c1 9063045 PFMSSMUGKRBHIM-UHFFFAOYSA-N 426.004 4.518 0 40 IJAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(O)C[C@H](c3ccco3)CC2=N1 9109410 WSDVBNRMLTTZOW-HXOBKFHXSA-N 426.476 4.910 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 9261055 CKCFEFKKKYJUEU-LVLBFHFTSA-N 433.570 4.975 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1nc(-c2cccnc2)no1 9388914 GWNSHMQOMOWXPT-MRXNPFEDSA-N 441.520 4.687 0 40 IJAB Cc1ccc(-n2c(S[C@@H](C(=O)N(C)C)c3ccccc3)nc3ccccc3c2=O)cc1 9512898 JKIGJSIYYWGCCL-JOCHJYFZSA-N 429.545 4.616 0 40 IJAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9645498 UXYGMFTYLAESNQ-QAPCUYQASA-N 444.906 4.664 0 40 IJAB COc1ccc(OCCN(C)C(=O)c2ccccc2CSc2nc(C)cc(C)n2)cc1 10024241 KXWMDJQFSAWXTP-UHFFFAOYSA-N 437.565 4.545 0 40 IJAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCC(=O)c1ccc(OC(F)F)cc1 10030289 LUCUXRDZPZLOHR-UHFFFAOYSA-N 439.414 4.509 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NC2CCCCCCC2)cc1 10334183 WUBDKKRZHFYYDE-UHFFFAOYSA-N 432.561 4.635 0 40 IJAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1ccc(C(C)C)cc1 11614520 HBTUOIVOEBCPJH-HXUWFJFHSA-N 447.516 4.835 0 40 IJAB Cc1ccc(Nc2nnc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)s2)c(C)c1 12524881 IQRGLHZHOZDTCL-IBGZPJMESA-N 440.594 4.591 0 40 IJAB Cc1ccccc1N(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1cccs1 12636591 ALRHYNNHVNVKRY-FQEVSTJZSA-N 440.594 4.745 0 40 IJAB COc1cccc(-c2nc(C(=O)Nc3nc(CN4CCCCC4)cs3)cs2)c1OC 12760439 QSEJGCOHYNTEHW-UHFFFAOYSA-N 444.582 4.522 0 40 IJAB COc1cc(C(=O)NC[C@@H](c2ccco2)N(C)C)ccc1OCc1ccc(Cl)cc1 12780660 YOOFNUVEJPCBQC-IBGZPJMESA-N 428.916 4.553 0 40 IJAB COc1ccccc1-c1cc(CSCC(=O)Nc2ccc(Br)cc2)on1 12931294 HOSGMHRFZFSWNC-UHFFFAOYSA-N 433.327 4.985 0 40 IJAB Cc1nc2ccccc2c(=O)n1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 13013082 ZKTVIAVIKUSAAB-QFIPXVFZSA-N 427.529 4.585 0 40 IJAB CC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)nc1C 13028587 BTLZEQCYMQAFDT-VQIMIIECSA-N 439.562 4.757 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1c(F)cccc1F)CC2 13056059 PEFSEMWRUCDTOP-HSZRJFAPSA-N 444.503 4.630 0 40 IJAB CCCCc1nc(Nc2ccc(C(=O)OCC)cc2)c2nnn(Cc3ccccc3)c2n1 13086571 NKDBLKGGIPIFLV-UHFFFAOYSA-N 430.512 4.533 0 40 IJAB CCCCc1nc2ccccc2n1CC(=O)Nc1cc2c(cc1Br)OCCO2 13121588 GYLBOOVIGOJKLQ-UHFFFAOYSA-N 444.329 4.551 0 40 IJAB Clc1cccc(N2CCN(Cc3nnc(-c4ccc(Br)s4)o3)CC2)c1 15378676 JFYRKGIOQNCGMC-UHFFFAOYSA-N 439.766 4.536 0 40 IJAB C[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1cccc2ccccc12 17840782 YGGPDXCDAAQVOA-HNNXBMFYSA-N 425.326 4.600 0 40 IJAB CSc1ccc(CN(C)C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1 17972558 OEENFPWSMKWJFM-UHFFFAOYSA-N 441.622 5.000 0 40 IJAB NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)CCc2ccccc2)C1 19370708 DZRRGCFRMWCRQT-AREMUKBSSA-N 432.589 4.685 0 40 IJAB CCn1ncc(Cl)c1C(=O)NC1CCN(C[C@H](c2ccccc2)C2CCCC2)CC1 19523993 WJQVDBSMRQFBNJ-OAQYLSRUSA-N 429.008 4.725 0 40 IJAB O=C(Nc1nccs1)c1cc([C@@H]2CCN(C(=O)CC3CCCC3)C2)nc2ccccc12 19754400 LUWYNROUNMSRPU-QGZVFWFLSA-N 434.565 4.840 0 40 IJAB Cc1ccc(-c2nc3n(n2)[C@H](CC(=O)Nc2ccc(Oc4ccccc4)cc2)C(=O)N3)cc1 20727498 ZHVXRFXZCRRVGT-OAQYLSRUSA-N 439.475 4.568 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 22279590 VRBIQILPPLVLRP-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 22503765 AZRVLZXDGJNLMH-UHFFFAOYSA-N 439.512 4.920 0 40 IJAB Cc1ccc2c(c1)N(Cc1nc(-c3ccc(OCc4ccccc4)cc3)no1)C(=O)CO2 23126524 BMWGTTRCIYMWHK-UHFFFAOYSA-N 427.460 4.550 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 23270072 IPKFIQLBJZKUID-UHFFFAOYSA-N 438.846 4.659 0 40 IJAB C[C@H](NC(=O)c1ccc(CSc2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 24211803 QQLRFNKXUNNOIX-KRWDZBQOSA-N 425.575 4.873 0 40 IJAB Cc1ccc(-n2ncc(C(=O)Nc3cccc(Cn4ccnc4)c3)c2C(F)(F)F)cc1 25179627 ANFXDOKTEBINHK-UHFFFAOYSA-N 425.414 4.697 0 40 IJAB C[C@H](OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 25499729 QPCJYJXYVSYJBT-HRAATJIYSA-N 442.909 4.620 0 40 IJAB CCN(CC)C(=O)[C@H](C)Sc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)n1CC 26639963 IBEVUAHKZMLAEY-AWEZNQCLSA-N 447.601 4.941 0 40 IJAB CCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)C[C@H](C)O5)on3)sc2c1 28286781 VWKSPAXVLADUNC-LBPRGKRZSA-N 449.488 4.704 0 40 IJAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@H]1CCCC[C@H]1c1nc2ccccc2s1 32904437 MIVANYVWEKUMIJ-VQTJNVASSA-N 431.565 4.526 0 40 IJAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(Br)cc1 35352500 BISMGNBVOYDRGA-UHFFFAOYSA-N 438.778 4.830 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(Br)cc2)c1[C@H]1C(=O)Nc2ccccc21 36353715 SETXQVPJIYAGLK-KRWDZBQOSA-N 425.282 4.623 0 40 IJAB CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c[nH]c2c1 36354288 XGNRSZOQIOAEPO-DEOSSOPVSA-N 433.552 4.843 0 40 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438.515 4.525 0 40 IJAB O=C(N[C@H](CC(=O)N1CCOc2cc(F)ccc21)c1ccccc1)c1ccccc1Cl 97576434 KFXWTGSGTOSJPH-HXUWFJFHSA-N 438.886 4.766 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994259 DGFINYODXCLKNS-XDHOZWIPSA-N 435.871 4.540 0 40 IJAB O=C1C[C@H](N2CCC(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 100219443 OOHUTZJTXBMHHW-IBGZPJMESA-N 436.861 4.870 0 40 IJAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 101558419 INSMUWBXVWCOJN-APWZRJJASA-N 442.544 4.609 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3c(F)cccc3F)c3ccccc3C2=O)cc1 103005186 IWKGQMLJQOFPOH-XMHGGMMESA-N 448.425 4.782 0 40 IJAB CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682527 BDYXOQSHVFAANB-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 222566420 LMAQXBCTGWGOHJ-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 222774662 KVKSPROTSYSUFJ-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB 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COc1cccc(C(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)c1 19765046 ITMWWLJUTNAFMY-QFIPXVFZSA-N 448.498 4.552 0 40 IJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 20460994 UBOQZEHAHIAHPW-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc(Cl)c2)n2c1nc1ccccc12 20638403 XGYVWIHICWWXPS-VQTJNVASSA-N 425.916 4.605 0 40 IJAB NC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CCN(Cc1ccccc1)C2 23153897 BEVPSUCGOXHXQA-UHFFFAOYSA-N 445.588 4.536 0 40 IJAB O=C(c1ccccc1Cl)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 23968800 QEGPGTIXCYOAHE-UHFFFAOYSA-N 436.968 4.674 0 40 IJAB COc1cc(CC(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)cc(OC)c1OC 24876904 YMEMQPPWWOKVCD-RUZDIDTESA-N 431.488 4.907 0 40 IJAB Cc1cccc(CSc2ncc(Br)c(C(=O)Nc3ncc(C)s3)n2)c1 28292426 VYYJAKFWUVWHOY-UHFFFAOYSA-N 435.372 4.857 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)OCc2ccc(OC)c(F)c2)[C@H]1c1ccc(OC)cc1 32719125 ZPFVEQPVEBPTBC-HYBUGGRVSA-N 443.515 4.666 0 40 IJAB O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 34881861 HKEDQLMHEUDRAX-UHFFFAOYSA-N 449.985 4.767 0 40 IJAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc(C(=O)O)cc1 35647162 LRVPZXCKXITAQG-VGOFMYFVSA-N 426.803 4.949 0 40 IJAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@H]2Oc1ccc(OCc2ccccc2)cc1 35682880 DFARPOCNBMVFRJ-HSZRJFAPSA-N 432.520 4.687 0 40 IJAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H]3CSCN3[C@]23C(=O)Nc2ccccc23)cc1 35851942 FGIYHNXMIJHZJO-LAOBSVPGSA-N 440.568 4.814 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1Cn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 64977417 OMQKHODAXMWTLM-UHFFFAOYSA-N 434.858 4.967 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@@H]2Cc2c(C(=O)NC(C)C)sc3ccccc23)o1 72370581 MRPMLWJFMWNGCM-QGZVFWFLSA-N 439.581 4.882 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)Cn3cnc4ccccc43)C2)n1 72374946 XORRPFSTXYGZLC-FQEVSTJZSA-N 440.551 4.593 0 40 IJAB Cc1cc(C)n(C[C@@H](C)C(=O)N2CCC(c3onc4c3C[C@H](C(C)(C)C)CC4)CC2)n1 72392416 XAOGLSNNONOGPS-OXQOHEQNSA-N 426.605 4.681 0 40 IJAB COC(=O)c1nc(NC(=O)C(C)(C)Oc2ccc([C@H]3CC3(Cl)Cl)cc2)sc1C 95473845 RNUZXSJCBRBWTH-CYBMUJFWSA-N 443.352 4.695 0 40 IJAB CC(=O)N(C)c1ccc(NC(=O)N[C@H]2CCN(C(C)C)[C@@H]2c2ccc(Cl)c(F)c2)cc1 108479895 POPRSSXUIMKIPQ-FCHUYYIVSA-N 446.954 4.807 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1ccc(C)c(C)c1 219163395 DTCXAYLVWFUMBQ-IBGZPJMESA-N 434.561 4.665 0 40 IJAB CCOc1ccc(N(CCCC(=O)N[C@@H](CC)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 222623605 QAWOVOVDSCMPQE-QHCPKHFHSA-N 446.613 4.516 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222901113 DDYAPPAZSPXKCU-XMMPIXPASA-N 440.653 4.911 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223152076 WYWZSWKBBFOOCU-GOSISDBHSA-N 425.381 4.639 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 223284936 VWPWYTWBWYYSFY-LJQANCHMSA-N 439.408 4.947 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 223642124 XWEVVHGJDOFZKS-OAQYLSRUSA-N 430.976 4.751 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223684871 TZQOYLPIVQRJPV-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCSc1ccccc1 224674202 FKCLKLKYBYKGSX-SFHVURJKSA-N 428.573 4.784 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224945656 BYXRFBAJGMWDDW-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB O=C(Nc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225543789 OBTNMYYCOZXLKT-GOSISDBHSA-N 428.941 4.533 0 40 IJAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4CCCCCC4)cc3)CCOCC2)c1 225566935 DSGOTJKFTJMIBB-UHFFFAOYSA-N 436.596 4.937 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225608069 UXXHORONXYZMSQ-VGSWGCGISA-N 430.976 4.613 0 40 IJAB O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2cc(Br)ccc21 225903874 NLQVFHNDNRZYJA-KRWDZBQOSA-N 433.777 4.904 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cccnc4O)CC3)C[C@@H]21 257239792 HQUFWZGJAJNERN-AZUAARDMSA-N 442.943 4.612 0 40 IJAB Cc1ccccc1CN1CCCC[C@@H]1c1cc2nc(C)c(CCC(=O)NC3CC3)c(C)n2n1 257278958 OEJVUDGIGUKYJQ-RUZDIDTESA-N 445.611 4.593 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)n1 257288590 PUWKFUGNPYZVLQ-KRWDZBQOSA-N 434.874 4.725 0 40 IJAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1Cl 408624136 FODJMOKKUDKXHB-UHFFFAOYSA-N 433.316 4.808 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)o2)cc1 409016677 RFHHDHKKUVOZSN-UHFFFAOYSA-N 431.945 4.946 0 40 IJAB CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(C)=O)cc1OCC 507676584 GVEIMEHMCFPLHN-QFIPXVFZSA-N 441.568 4.970 0 40 IJAB Cc1nc2cccc(-c3noc(-c4cccc(NC(=O)[C@@H]5Cc6ccccc6O5)c4)n3)c2[nH]1 556325699 NPYZGVRJXUAPIK-NRFANRHFSA-N 437.459 4.531 0 40 IJAB NC(=O)c1cc2cc(NC(=O)c3ccc(-c4ccccc4OC(F)(F)F)o3)ccc2[nH]1 1170574444 SKYNLGGVPOHRQG-UHFFFAOYSA-N 429.354 4.678 0 40 IJAB O=C(COC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccccc1 990473 YBUDKFMHYGWCQZ-UHFFFAOYSA-N 438.277 4.741 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)cc2)cc1 2096941 SBAFKRFWYODVML-XMMPIXPASA-N 441.483 4.598 0 40 IJAB biogenic Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 2674932 UJFNQXNZDFOEIL-OAHLLOKOSA-N 441.163 4.548 0 40 IJAB Cc1cc(C)n(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1 2731276 GVBFXXXXMOEQMP-UHFFFAOYSA-N 434.356 4.695 0 40 IJAB O=C(OCC(=O)N1CCc2ccccc21)c1cccnc1Nc1cccc(C(F)(F)F)c1 3234723 HWHCZNBWFFQMQZ-UHFFFAOYSA-N 441.409 4.590 0 40 IJAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 3636297 LBOYBDLADORTFZ-RUZDIDTESA-N 432.545 4.764 0 40 IJAB biogenic Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)NCCc1ccccc1 9095202 FGOZBPRIKOWWTK-MHZLTWQESA-N 437.543 4.771 0 40 IJAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1 9238216 UWKLHWBHKMULPQ-VXKWHMMOSA-N 441.560 4.905 0 40 IJAB Cc1ccc2c(c1)C1=C([C@@H](c3ccccc3Cl)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9293541 WWWIHJDDUKIGCL-DHIUTWEWSA-N 427.895 4.848 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)N1CCCCC1 9382539 BFLSLEOVYDUGNM-UHFFFAOYSA-N 435.528 4.659 0 40 IJAB CC[S@@](=O)c1ccccc1C(=O)N(C)Cc1ccc(OCc2ccccc2)c(OC)c1 9671357 FKOUUPKYLMUOLW-HKBQPEDESA-N 437.561 4.674 0 40 IJAB COCCCNC(=O)CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(Cl)cc1 9674171 IVLIWVRFYXXQTA-UHFFFAOYSA-N 433.936 4.781 0 40 IJAB COc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1OC 9713590 ZTHUMTHWPGNBGY-UHFFFAOYSA-N 433.533 4.607 0 40 IJAB CCOc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2nc3ccccc3s2)cc1 9725597 JPXAYIWOBFKPAO-UHFFFAOYSA-N 428.535 4.679 0 40 IJAB CCN(CC)C(=O)[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)c1ccccc1 9910256 CYROGPKMPVAZQP-KRWDZBQOSA-N 445.386 4.936 0 40 IJAB Cc1cc(C(=O)Nc2ccc(CSc3ccccc3)cc2)ccc1NS(C)(=O)=O 10357257 CTGUGOSANCPWDA-UHFFFAOYSA-N 426.563 4.911 0 40 IJAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CC=C(c2c[nH]c3ccccc23)CC1 11074102 KSQOHYVOYKARIN-UHFFFAOYSA-N 446.528 4.664 0 40 IJAB COc1ccc2nc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)[nH]c2c1 12540046 SLZDJEUTATYFOY-CQSZACIVSA-N 438.578 4.680 0 40 IJAB COc1ccc(CN(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)C2CC2)cc1 12569164 XFNGXUOQULDIQD-VWLOTQADSA-N 427.500 4.954 0 40 IJAB O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2 12573332 QWFMJPGOEBTMEB-UHFFFAOYSA-N 446.758 4.654 0 40 IJAB COCCN1CCN(c2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)CC1 12588592 UEHGIESLDBTTLE-UHFFFAOYSA-N 436.606 4.855 0 40 IJAB COc1ccc([C@H](CNC(=O)Cc2csc(-c3ccccc3)n2)N2CCCCC2)cc1 12680588 WSTPIVCDJSPHMU-QHCPKHFHSA-N 435.593 4.705 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCc1ccc(-c2csc(C)n2)cc1 12741372 FKZOLXLCGKCQPD-XMMPIXPASA-N 431.561 4.741 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1 12763973 DNPFKCHCJMQFLD-XMMPIXPASA-N 430.504 4.581 0 40 IJAB CCc1ccc(-n2c(S)nnc2-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 13533998 UHPQXCUKRMUCLH-UHFFFAOYSA-N 436.562 4.586 0 40 IJAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C)ccc1OCc1ccccc1 13811511 PRUBRJRBDVUCEN-QHCPKHFHSA-N 427.456 4.556 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 14200660 XRNIPAMANSUZAK-UHFFFAOYSA-N 448.500 4.803 0 40 IJAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 17101384 ISKXHKDXRCKRJA-HDLCADABSA-N 437.495 4.685 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC(c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)CC1 19373325 JRQPUZYLZIQZQP-QHCPKHFHSA-N 443.551 4.557 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2cc(OC)ccc2OC)n1 19525571 JJLCNWAVUBTWNK-JOCHJYFZSA-N 446.551 4.876 0 40 IJAB CCOc1ccc(CNc2ccc([C@H]3c4ccsc4CCN3C(=O)COC)cc2)cc1 19533418 FIDVJDIZQZPBLJ-VWLOTQADSA-N 436.577 4.879 0 40 IJAB COc1cc(C)c(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1C 19567342 NOBACTHCBNOOOD-QHCPKHFHSA-N 431.584 4.957 0 40 IJAB COc1ccc(CN2CCC(c3noc4nc(C)cc(C(F)(F)F)c34)CC2)cc1OC 19569119 OVDDNIDIQSLMOM-UHFFFAOYSA-N 435.446 4.947 0 40 IJAB COc1ccc(CN2CCC[C@](O)(c3ccc(F)cc3)CC2)cc1Cn1nc(C)cc1C 19574433 JCIMSGXIHQPVOI-AREMUKBSSA-N 437.559 4.570 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)Cc3ccc4c(c3)OCCO4)c2)cc1 19690691 IVHRFVLWNDZRNI-DEOSSOPVSA-N 444.531 4.743 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CN(C(=O)CC2CCCCC2)CCO1 19697920 KOXJMETWSQSMRE-LJQANCHMSA-N 428.598 4.910 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 20045540 HCRAPGWBLUDNIF-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CC(C)C[C@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccccc1 20488947 FEEVSVQXOUVYMV-QFIPXVFZSA-N 430.614 4.654 0 40 IJAB COc1ccc(-c2nc(Cn3cnc4sc(-c5ccccc5)c(C)c4c3=O)no2)cc1 24047304 ZNZWKDJCSZEEAX-UHFFFAOYSA-N 430.489 4.540 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)n(C)c3ccccc23)cc1 27564047 MXUOJXLJJYAQCI-SANMLTNESA-N 439.515 4.679 0 40 IJAB O=C(Cc1cccc2ccccc12)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 31587600 KXWWFDBAYTZBJM-SFHVURJKSA-N 438.453 4.850 0 40 IJAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2Cl)c1 33767607 CPYZEIKAXZMMRX-APTRMMRNSA-N 429.944 4.866 0 40 IJAB COc1cc(/C=C/C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc(OC)c1OC 35586215 HJEHNIWXGWKMJP-VMPITWQZSA-N 441.534 4.892 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccc(OCc3ccccn3)cc1)CC(O)=N2 36358743 HOEIOCRAQHAPGT-GOSISDBHSA-N 446.898 4.722 0 40 IJAB C[C@H]1CN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)C[C@H](C)O1 36370412 CVVMUTDTNNDNIO-DCGLDWPTSA-N 444.944 4.608 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3C3CCCC3)c3cnn(C)c3n2)cc1 36613357 DMMYKHXOLBDMND-UHFFFAOYSA-N 430.512 4.516 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCC[C@@H]1Cc1ccccc1 40099019 KCNYTATXTRFHLN-LJQANCHMSA-N 433.474 4.781 0 40 IJAB CCc1ccc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)c(Br)c1 44874937 DCGIBBOCBWDHGR-UHFFFAOYSA-N 445.401 4.693 0 40 IJAB CN(C)CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 48313209 KXFLCAAWBAOEIV-UHFFFAOYSA-N 434.911 4.501 0 40 IJAB O=C(COc1ccccc1)N1CCC[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72358679 ONKAMCSMNVOGKE-SFHVURJKSA-N 441.453 4.947 0 40 IJAB COc1cccc(CO[C@@H](C)C(=O)N2CCC(=O)N(Cc3ccccc3)c3ccccc32)c1 78868989 VVVGTRKCICYJQN-FQEVSTJZSA-N 444.531 4.570 0 40 IJAB COc1cccc(-c2c[nH]c([C@@H]3CCCN3C(=O)c3cc(C)n(-c4ccccc4)n3)n2)c1 84116925 MCOUXPMNOKFIPN-QHCPKHFHSA-N 427.508 4.557 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cs1)c1cccc(C)c1C 96635032 AMRLXXHTRJIXLQ-YBFXNURJSA-N 435.480 4.928 0 40 IJAB O=S(=O)(Nc1ccc(F)c(F)c1F)c1ccc(Br)c(C(F)(F)F)c1 98072935 UMZKQVYMJXZKNZ-UHFFFAOYSA-N 434.155 4.686 0 40 IJAB Cc1cc(Br)ccc1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 101059511 FHSGQKXPCKTPQN-RCRDTURJSA-N 449.780 4.937 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)c1 103031977 UFOWVZDMFWWUJT-FZONSQQESA-N 426.582 4.659 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 107957443 XVKAMDRJFIWSOT-SFHVURJKSA-N 432.549 4.757 0 40 IJAB C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)c1ccccc1Br 108643343 VPDHTSPDWBYHTL-LSHDLFTRSA-N 443.128 4.890 0 40 IJAB CC(C)OCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222844366 SUQOJKNSKAXIIB-HXUWFJFHSA-N 445.003 4.621 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223978123 UTUXTXQTYPSGDD-RUZDIDTESA-N 446.616 4.945 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)C(C)C 224042655 BFOZFIHRUJONFX-UHFFFAOYSA-N 443.388 4.566 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NCC(C)C)c1 224171838 ICYYINBAOLXJSR-LJQANCHMSA-N 430.589 4.557 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 224206094 IKQUXSZJIZGCIL-UHFFFAOYSA-N 438.549 4.780 0 40 IJAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl)c1ccc(F)cc1 224235225 RCDIUTHGPMLFCE-OAHLLOKOSA-N 446.931 4.795 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224436968 KQTDKHPXEIPFAA-LJQANCHMSA-N 425.331 4.619 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 224513655 VQDXTFMDXUVOQW-HXUWFJFHSA-N 437.367 4.624 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 224615076 LKIQWPNKGPKCHP-FGZHOGPDSA-N 447.951 4.803 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Br)c(C)c2)c(Cl)c1Cl 224624338 QVJKKYKGKORHDZ-UHFFFAOYSA-N 439.158 4.898 0 40 IJAB O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CC[C@@H](N2CCc3ccccc3C2)C1 225685867 NGZKVYPFHCITHB-LJQANCHMSA-N 436.905 4.951 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2C)cc1 225763855 MAOFNGXCBZQNDC-MLPWYGTASA-N 434.561 4.720 0 40 IJAB Cc1cc(S(=O)(=O)NC[C@@](O)(c2ccsc2)c2cccs2)c(Cl)cc1Cl 245170853 XJFZYAAGXSLKIA-QGZVFWFLSA-N 448.418 4.639 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C3CCC3)c3nccs3)CC2)s1 257220975 DNARSYRBQFQWJO-BXWFABGCSA-N 431.627 4.707 0 40 IJAB Cc1cccc(CC(=O)NC[C@H]2CC[C@H](c3nc(N(C)C)ncc3-c3ccncc3)CC2)c1 257239413 HPDLXPCOCLVKNZ-JKIUYZKVSA-N 443.595 4.546 0 40 IJAB COc1cccc2c1OC1(CCN(C(=O)C3CCC(F)(F)CC3)CC1)[C@H]1CCCO[C@H]21 257292060 QJUFIQGFNJCELX-AZUAARDMSA-N 435.511 4.742 0 40 IJAB CCn1cc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccc(F)cc4)o3)on2)cn1 257319036 VQKLBLFFMXURDI-OAQYLSRUSA-N 449.486 4.643 0 40 IJAB Cc1cccc(N(CCCC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1C 260512508 XDSCOTKNCCWZIH-JOCHJYFZSA-N 430.614 4.753 0 40 IJAB CCOc1c(Br)cc(Br)cc1CNc1cccc(C(=O)O)c1 315453703 NAQZRQUAXPLJEO-UHFFFAOYSA-N 429.108 4.921 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 408586731 BAZHPRNFPGPXIM-UHFFFAOYSA-N 441.475 4.914 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccccc1Cl 408662611 FUSMDXVNHCRKMZ-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB Cc1cccnc1Nc1ccc([C@H]2CN(C(=O)CCc3c[nH]c4ccccc34)CCO2)nc1 585260852 RHZYSGJRNTUQBY-XMMPIXPASA-N 441.535 4.543 0 40 IJAB C[C@@H]1CC(=O)NCCN1C(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 607920993 WKLPTEXUDLDQLG-KAKMCVKYSA-N 443.522 4.601 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3-c3ccccc3)C2)cc1 1325271 LMWKSIWAPCCADK-NRFANRHFSA-N 434.561 4.701 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccccn2)cc1 2230873 DKYDRIKBPIVSQV-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB CCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 2263676 KDYGFVYJNDZNNA-UTKZUKDTSA-N 429.586 4.885 0 40 IJAB COc1ccccc1CNC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1 3051811 UFPNUKXOBWCEKD-UHFFFAOYSA-N 449.576 4.888 0 40 IJAB O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)Nc1ccc2c(c1)OCO2 3280670 POAPBYJRDYYGJX-UHFFFAOYSA-N 445.427 4.536 0 40 IJAB Cc1ccc(NC(=O)COC(=O)c2ccc(OCCC(C)C)cc2)c(Br)c1 3327489 LDNHKQKASJSCLI-UHFFFAOYSA-N 434.330 4.978 0 40 IJAB CCN1C(=O)/C(=C/c2cn(CCCOc3ccccc3OC)c3ccccc23)N=C1S 3641857 IKZISWJNRROTJC-CYVLTUHYSA-N 435.549 4.608 0 40 IJAB CCOC(=O)c1c(CNc2ccccc2)n(C)c2cc(Br)c(OC(C)=O)cc12 4015341 CVOIDFUWUBQWMY-UHFFFAOYSA-N 445.313 4.655 0 40 IJAB CCCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1[C@@H](CC)N(C)C 4494776 KUPWRPDFPWNFGI-LJQANCHMSA-N 431.650 4.947 0 40 IJAB CC(C)n1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1F 4736139 SEEXLTCFUQKQIJ-UHFFFAOYSA-N 428.577 4.842 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1 8747568 VMVVUDKIBMEHHG-UHFFFAOYSA-N 430.426 4.936 0 40 IJAB COc1ccc(Cl)cc1-n1c(S)nnc1Cn1c(-c2ccccn2)nc2ccccc21 9059478 QLKDZJIVKUQGHQ-UHFFFAOYSA-N 448.939 4.678 0 40 IJAB CCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9187031 PKSVZBCGMMPKEL-NRFANRHFSA-N 434.423 4.767 0 40 IJAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc(C[C@H](C)c2ccccc2)s1 9196953 MMCBSUWDVDCBLT-LBPRGKRZSA-N 444.944 4.757 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1 9216642 FSFDUAXZVBHDEA-JOCHJYFZSA-N 442.515 4.708 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cccc3ncccc23)[C@@H]1c1ccc(OC)cc1 9223961 HGCNBXRSIAUMIV-BWKNWUBXSA-N 431.536 4.962 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)c4nn(C)c(=O)c5ccccc45)cc3)sc2c1 9284157 FJLGZXSENTZNKD-UHFFFAOYSA-N 426.501 4.771 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)c1ccc(-n2ccnc2)cc1 9466650 YVKMFQUJDCRRBV-LBPRGKRZSA-N 429.851 4.584 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)NCCc3cccs3)n2-c2ccccc2)c1 9468782 VCLDQBUBZNIJMC-UHFFFAOYSA-N 434.590 4.755 0 40 IJAB Cc1ccc(-n2c(S[C@@H](C(=O)N(C)C)c3ccccc3)nnc2-c2cccnc2)c(C)c1 9647770 UPCHEVMEPVVAEW-JOCHJYFZSA-N 443.576 4.868 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1ccc(-n3cccn3)cc1)CC2 9823987 UBEQRAZWXGFHKZ-SANMLTNESA-N 439.515 4.677 0 40 IJAB O=C(NCCCCOc1ccc(Cl)cc1)c1ccccc1I 11084662 LACYHWDICVWSBB-UHFFFAOYSA-N 429.685 4.534 0 40 IJAB COc1ccccc1Cc1noc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc12 11854228 XBEHTXUWHXSJFS-UHFFFAOYSA-N 449.459 4.672 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2Cc2ccccc2)c1 12768631 QJZUQIKIQZVNTF-KRWDZBQOSA-N 446.532 4.908 0 40 IJAB CCN(CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12)Cc1nc2ccccc2c(=O)[nH]1 12931627 OMMOQOVYTKVFJL-UHFFFAOYSA-N 436.515 4.776 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccccc1)S(C)(=O)=O 13711703 BLXCMMZRLCSUBY-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 14122012 RVLQTQXXDJDNAA-SIKLNZKXSA-N 431.561 4.967 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(C2CCCCC2)n1-n1cccc1 15881941 LNUQSNJXPCWYCA-UHFFFAOYSA-N 445.976 4.832 0 40 IJAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C)cc2)s1 16806273 CYFPYQMSXAEELW-LJQANCHMSA-N 435.480 4.794 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CCc1csc(NC(=O)NC2CCCCC2)n1 16849282 KZUGJQMQSPNRDK-KRWDZBQOSA-N 428.602 4.667 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccc(F)cc1 17208896 SOPSYKGVQHHRLJ-UHFFFAOYSA-N 428.876 4.967 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@@](Cc3ccccc3-c3cccs3)(C(N)=O)C2)cc1 19594401 YGQFCHUTFVUMON-SANMLTNESA-N 448.588 4.512 0 40 IJAB Cc1cccc(N2C[C@@H](C(=O)Nc3cccc(-c4nc(-c5ccccc5)no4)c3)CC2=O)c1 21792237 VKGKIZMLLBJSNE-FQEVSTJZSA-N 438.487 4.704 0 40 IJAB O=C(CCc1nnc(-c2ccccc2)o1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 21932946 DFIRIYMOLVCKCT-UHFFFAOYSA-N 449.514 4.838 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c(C)c1 22397916 SPQCUFRULBGPMC-KRWDZBQOSA-N 446.569 4.577 0 40 IJAB C[C@H](c1nnc(-c2ccc(F)cc2)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22912553 MKMQJCNQBLJXCT-OAHLLOKOSA-N 434.437 4.773 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 23119023 UIQQTIRFRFOITA-UHFFFAOYSA-N 432.549 4.759 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc(-c2ccco2)on1 24433903 DVUSSUWPHYAWPG-UHFFFAOYSA-N 443.868 4.641 0 40 IJAB CCCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1nnc(-c2ccco2)o1 24837783 NOTFRKGLYUBQQG-UHFFFAOYSA-N 442.825 4.853 0 40 IJAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 24871670 ACSSMMXISKTLNF-KRWDZBQOSA-N 444.988 4.947 0 40 IJAB CCn1c(-c2ccncc2)nn(CN(Cc2ccc(Br)cc2)C2CC2)c1=S 25478714 LUMBTMZCDMEIPU-UHFFFAOYSA-N 444.402 4.881 0 40 IJAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCSc1nc2ccccc2s1 31348507 RSXVFSMGAFWTEZ-UHFFFAOYSA-N 435.521 4.544 0 40 IJAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(N2CCCC2=O)cc1 32960934 RULPNUVGYMVERN-UHFFFAOYSA-N 448.350 4.611 0 40 IJAB O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C/c1ccc(Cl)cc1Cl 35043363 MCAPBUVHBNNBAN-WOJGMQOQSA-N 436.339 4.925 0 40 IJAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)ccc21 38755148 ZEQPNRMYCJCEOA-UHFFFAOYSA-N 433.533 4.742 0 40 IJAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCCc2cc(F)c(F)cc21 40133328 UGVYDKDGGIHGGS-UHFFFAOYSA-N 427.472 4.532 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)c1 46078584 HCZZXHKRHJZARN-UHFFFAOYSA-N 430.504 4.858 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 57473437 MSBMMTHLJFTZDR-UHFFFAOYSA-N 435.574 4.740 0 40 IJAB CN(C(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1)C1CCCCC1 57473459 OSKIRGHKEOFLQH-UHFFFAOYSA-N 441.622 4.584 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccsc3c2=O)c1 57487481 XUOQEBAKAUFTRQ-UHFFFAOYSA-N 447.585 4.975 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)NCCC1=CCCCC1 57487508 AJNZPBUFJHFGEW-UHFFFAOYSA-N 443.569 4.685 0 40 IJAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1c1ccc(Cl)cc1Cl 59227892 GVAYKUYEZRNPSI-KRWDZBQOSA-N 435.698 4.838 0 40 IJAB CCN1c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2-c2ccccc2S1(=O)=O 65315069 KQMROEHMEIGURU-UHFFFAOYSA-N 430.888 4.927 0 40 IJAB Cc1ccccc1N1CCN(c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)CC1 67288191 HNYUZNWVCOIRAH-UHFFFAOYSA-N 432.543 4.635 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)[C@@H]1CCCN(C(=O)c2cccs2)C1 72271218 FBULOQBAJCNJQP-GOSISDBHSA-N 448.592 4.778 0 40 IJAB Cc1ncsc1C(=O)N1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1 72359714 ZJWVGYDVYOFTTB-UHFFFAOYSA-N 432.471 4.947 0 40 IJAB COc1ccc(CN(Cc2ccccc2Cl)[C@@H]2COC[C@H]2Cc2cc(C)no2)cc1 72395087 CRALFTDQTPMJQY-HYBUGGRVSA-N 426.944 4.905 0 40 IJAB COc1ccc(-c2cc(NC(=O)CNC(=O)CC3CCCCC3)ccc2OC(F)F)cc1 83952261 AJDPUOZTYJQTTC-UHFFFAOYSA-N 446.494 4.989 0 40 IJAB O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2Cl)CC1 84501930 MXHACFRSNRFZPG-IRXDYDNUSA-N 433.335 4.680 0 40 IJAB COc1cccc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)c1 100219429 NAJQBMPLMXFCFQ-IZAXUBKRSA-N 442.519 4.997 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 223081100 XPRQODADMZLFPV-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 223122819 ROGKQLOZCASSCM-HXUWFJFHSA-N 426.626 4.684 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223328344 VNFASSKHIDELJN-SFHVURJKSA-N 443.758 4.579 0 40 IJAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 223785791 ALYKGXLFABXJSV-BJKOFHAPSA-N 441.560 4.843 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223805449 ZXYYECCFBRNTIN-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 223946227 GGPQREBWJPIWCR-HSZRJFAPSA-N 442.625 4.819 0 40 IJAB CN(Cc1ccco1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224094086 AHQCMTLDYYDVKQ-UHFFFAOYSA-N 439.320 4.659 0 40 IJAB Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1N(C)S(=O)(=O)c1ccccc1 224299803 NLQCCTRTPNSCEG-UHFFFAOYSA-N 438.593 4.519 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1 224579638 AHAUYUKMEDJAAU-DNQXCXABSA-N 441.560 4.512 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224896813 WWZUWTXGMOYZFO-UHFFFAOYSA-N 437.433 4.871 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225572542 WSRGPSNPKHYACN-RUZDIDTESA-N 446.616 4.614 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 225634637 BOIPNXDDELFSOB-HTAPYJJXSA-N 430.976 4.613 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1OC 225840352 DBURXVYNYFYYQC-CEZZIEKDSA-N 448.519 4.562 0 40 IJAB Cc1nc([C@@H]2CCN(Cc3ccccc3Cl)C2)nc(C)c1CC(=O)NC1CCCCC1 257237996 HJDCXMBMEYTHTI-HXUWFJFHSA-N 441.019 4.728 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)n1 257288591 PUWKFUGNPYZVLQ-QGZVFWFLSA-N 434.874 4.725 0 40 IJAB O=C(NC1CCCCCC1)c1nc([C@H]2CCCN2C(=O)c2ccccc2)n2ccccc12 306126340 DTAREZQITYVHOG-JOCHJYFZSA-N 430.552 4.764 0 40 IJAB CCN(CC)C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 408602087 AIMLOAMITOOEDO-GOSISDBHSA-N 438.380 4.915 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)ccc21 408613293 WDMWYIRFDDZTPX-QGZVFWFLSA-N 435.549 4.608 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@@H]21 408673753 UWIXASORJUQGCA-FRIZHTMISA-N 428.410 4.659 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc(F)c1 409231084 BGRFJISLIAFHID-LPYMAVHISA-N 446.478 4.815 0 40 IJAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1C[C@@H]2CCCN2c2ccccc21 516129700 WLTXXNXYOSVSMU-SFHVURJKSA-N 445.523 4.764 0 40 IJAB COc1ccc(CN(CCCS(=O)(=O)C(C)(C)C)[C@H]2CCCC[C@@H]2C)cc1OC 1653913764 HAYAQEHWPNPMJA-ICSRJNTNSA-N 425.635 4.688 0 40 IJAB Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 885100 CAEVQWPNYBIROX-UHFFFAOYSA-N 436.625 4.522 0 40 IJAB C[C@@H]1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)c5cccs5)CC4)c23)C1 1377085 YBXKZXBCJBIDPY-CQSZACIVSA-N 438.622 4.717 0 40 IJAB COc1cc(-c2noc(-c3ccccc3C(=O)Nc3ccc(F)cc3)n2)cc(OC)c1OC 2372746 QZIOKTCCCNARNV-UHFFFAOYSA-N 449.438 4.821 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 2411056 QLRWOYGPDXQTQX-HXUWFJFHSA-N 445.346 4.987 0 40 IJAB CC(C)(C)c1cc(NC(=O)COC(=O)c2cc3ccccc3cc2O)n(-c2ccccc2)n1 2636580 UHWRONDEPWVGIF-UHFFFAOYSA-N 443.503 4.824 0 40 IJAB Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3ccccc3F)n2n1 2969625 ZAPZKWXHDDPSRX-UHFFFAOYSA-N 432.528 4.834 0 40 IJAB Cc1cc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)ccc1Br 3274680 XSNMYBFBYKQHPG-UHFFFAOYSA-N 441.354 4.993 0 40 IJAB Cc1ccc(N(CCC(=O)Nc2ccc(C)c(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 3456208 FQRCNEJDRJHXHL-UHFFFAOYSA-N 440.540 4.975 0 40 IJAB Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(Br)cc3)nn2)s1 8601186 RQROEXNZHCGOKL-UHFFFAOYSA-N 435.372 4.710 0 40 IJAB COc1ccc(OCc2nnc(SCC(=O)C(C)(C)C)n2-c2ccccc2F)cc1 8706926 HMPSCYFEQXJMCZ-UHFFFAOYSA-N 429.517 4.701 0 40 IJAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 8753264 MRMGBHGGBGJMTM-OAQYLSRUSA-N 441.531 4.640 0 40 IJAB CC(C)CCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789816 CERDYJKHTQAUCM-FNZWTVRRSA-N 449.982 4.899 0 40 IJAB biogenic COc1cccc(CNC(=O)Cc2c(C)c3cc4c5c(oc4cc3oc2=O)CCCC5)c1 8791377 DZZIXNNHOHIZAO-UHFFFAOYSA-N 431.488 4.594 0 40 IJAB biogenic CCN(Cc1nc(-c2cccc(Br)c2)no1)[C@@H](C)C(=O)Nc1ccc(C)cc1 9223946 XOVVYOWQTVOKKU-HNNXBMFYSA-N 443.345 4.657 0 40 IJAB COc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9242744 WNSKUHHTGNUPAQ-JOCHJYFZSA-N 446.890 4.904 0 40 IJAB NC(=O)N[C@@H](CC(=O)N[C@@H]1CCCc2ccccc21)c1cccc(Oc2ccccc2)c1 9245745 SEHOVTTUQFZOLL-RPWUZVMVSA-N 429.520 4.772 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 9403481 MNCIRVLWUXAGPU-DEOSSOPVSA-N 443.503 4.541 0 40 IJAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccs3)=NN12 9462749 GCCIRIYKILDFFF-QGZVFWFLSA-N 432.387 4.866 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C/c1cccc(Cl)c1 9509868 RJIUJCNQKFTDIB-CMDGGOBGSA-N 430.932 4.626 0 40 IJAB COc1ccc(OCc2nnc(SCc3cc(C)no3)n2-c2ccccc2F)cc1 9593353 YJRAMPZIDVVYKB-UHFFFAOYSA-N 426.473 4.583 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2)c1 9607669 HHLAWFTUGVSDMR-UHFFFAOYSA-N 427.460 4.513 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1nc2ccc(F)cc2s1 9647156 ZFMLLWONDNAUBC-UHFFFAOYSA-N 443.504 4.899 0 40 IJAB O=C(NCCn1nc(-c2ccc(Cl)cc2)ccc1=O)c1ccc(-c2ccccc2)cc1 9660956 FDYWEOLYKFGKOU-UHFFFAOYSA-N 429.907 4.661 0 40 IJAB COc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(OC)c3s2)cc1 9829772 BMZLJFUNZNPCSJ-UHFFFAOYSA-N 435.505 4.564 0 40 IJAB COc1ccc(-c2nnc(SCCOc3ccc(Br)cc3)o2)c(OC)c1 9877630 OCGWIDYYLUIEHM-UHFFFAOYSA-N 437.315 4.687 0 40 IJAB Cc1cc(-c2cnc(C)nc2CN(Cc2ccccc2)C(=O)Cc2ccccc2F)on1 12183060 UPLYVEZEAAOXFZ-UHFFFAOYSA-N 430.483 4.659 0 40 IJAB O=S(=O)(Nc1cccc([C@H]2OC[C@H](COc3ccc(Cl)cc3)O2)c1)c1ccccc1 12376840 UQDDVJZSYBZOPD-UNMCSNQZSA-N 445.924 4.634 0 40 IJAB COc1ccc(N(CCC(=O)Nc2ccccc2)S(=O)(=O)c2cccc(Cl)c2)cc1 12734742 JNWQSRCIBZBWOW-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB CCOC(=O)c1sc(NC(=O)Cc2csc(-c3ccco3)n2)nc1-c1ccccc1 12912355 MTYOYDZJNYVWSF-UHFFFAOYSA-N 439.518 4.885 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 14121156 PZDOBYPTQRIISW-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB O=C(CSc1ccc2c(c1)OCCCO2)N1CCC[C@@H](c2nc3ccccc3s2)C1 14238012 LAKSRQFTHFHBAC-MRXNPFEDSA-N 440.590 4.956 0 40 IJAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 14271286 VNYLHCNNBLERMQ-UHFFFAOYSA-N 447.560 4.987 0 40 IJAB COc1ccc2c(CN(Cc3ccc(OC(F)F)c(OC)c3)C3CC3)cc(=O)oc2c1 15036468 ZTZYVDADWDJJBG-UHFFFAOYSA-N 431.435 4.576 0 40 IJAB Cc1cccc(C)c1OCC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 15437124 GYVQIXAXYSOMLS-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CCC(=O)c2ccc(Br)cc2)c1 15827743 QOEMWMQXERHBKV-LJQANCHMSA-N 446.341 4.793 0 40 IJAB COc1ccc(S(=O)(=O)N(CCc2c[nH]c3ccc(F)cc23)Cc2cccs2)cc1 16957286 TYSFZBLVGKZHCO-UHFFFAOYSA-N 444.553 4.811 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(Nc3cccc(F)c3)s2)cc1OC 18466978 NATUCOBMOBJWNP-LLVKDONJSA-N 434.518 4.557 0 40 IJAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C2CC2)cc1 18965103 QGCGISGAJNXCCU-HNNXBMFYSA-N 435.549 4.689 0 40 IJAB CCOc1cc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)ccc1OC 19532011 REWLGOGBIISOEJ-CFLQYTFWSA-N 438.494 4.935 0 40 IJAB Cc1nc([C@H]2CCCCN2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccc1 19703794 ZWYGQWGGNWOVJW-XMMPIXPASA-N 426.564 4.992 0 40 IJAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccccc1NS(=O)(=O)c1ccccc1 20569560 QFNYEVKBTWUAPQ-UHFFFAOYSA-N 428.513 4.992 0 40 IJAB COc1cccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C)cc2)c1 23119236 XOPOWZXCFBLBSS-QFIPXVFZSA-N 449.528 4.643 0 40 IJAB C[C@@H](NC(=O)C1CCCCC1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23181455 KTDAXBSSWSYASF-WZONZLPQSA-N 429.605 4.836 0 40 IJAB CC(=O)c1ccccc1NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24025018 RKOLCWJHQQICDK-UHFFFAOYSA-N 425.838 4.812 0 40 IJAB Cc1cc(OCn2ccc(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)n2)ccc1Cl 28230962 VKVQTBSNWJELSW-UHFFFAOYSA-N 439.878 4.518 0 40 IJAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1 29072579 YFWIAJMQFDNAHP-YJBOKZPZSA-N 442.972 4.897 0 40 IJAB Cc1ccc(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1 32640821 MVMNTRZADMINAH-ZWKOTPCHSA-N 441.405 4.577 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(CN2c3cccc4cccc(c34)S2(=O)=O)cs1 32668030 YKPCEBNVYRVTNR-UHFFFAOYSA-N 435.530 4.690 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3cc(-c4ccccc4)no3)c3c(C)nn(C)c3n2)cc1 36613198 DHRJMPXSQQDZLH-UHFFFAOYSA-N 439.475 4.860 0 40 IJAB CN(C(=O)CSCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)C1CCCCC1 40160067 GEYLWSATIWYLAQ-UHFFFAOYSA-N 439.553 4.551 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)C1CCN(Cc3cccc(Cl)c3)CC1)CC(C)(C)O2 44855526 SCDSWCFZADTBPW-JOCHJYFZSA-N 442.987 4.979 0 40 IJAB C[C@H]1C[C@@H](C)CN(CCCCNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)C1 57824396 MOQGNSOCPHZFED-BGYRXZFFSA-N 443.611 4.548 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)Nc3ccccc3S(=O)(=O)N3CCCCC3)sc2n1 59338442 AEWBUMRHZYGSHO-UHFFFAOYSA-N 443.594 4.648 0 40 IJAB CNc1nc2c(s1)[C@H](c1cccc(OC)c1OCc1ccc(Cl)cc1)CC(=O)N2 66091345 ZFZMKWLCRNAVEF-HNNXBMFYSA-N 429.929 4.900 0 40 IJAB O=C1COc2ccc(-c3csc(C4(NC(=O)c5ccccc5)CCCCC4)n3)cc2N1 72284608 WVPYYUKBJUWLQN-UHFFFAOYSA-N 433.533 4.730 0 40 IJAB OCCCn1cc(CN2CCC[C@@H]2c2cccc(Nc3nccs3)n2)c2ccccc21 72375761 MHSMGDSATPKFDD-JOCHJYFZSA-N 433.581 4.956 0 40 IJAB COc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3Cl)C2)c1 89469767 UHWCEBRDTYBVJQ-JOCHJYFZSA-N 426.925 4.889 0 40 IJAB CCOc1cccc2cc(C(=O)NCc3sc(-c4ccccc4F)nc3C)c(=O)oc12 90592905 BOHYDWZEVLCRHB-UHFFFAOYSA-N 438.480 4.693 0 40 IJAB CCc1ccc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 220684652 RTNDYKQPEWXTPX-KRWDZBQOSA-N 429.369 4.739 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 222721391 BUUTXLALUHROHY-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(C)C)o2)c1 222947008 FNGAMRIFSANIDJ-VXKWHMMOSA-N 435.549 4.757 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 223046292 MVZZFVSUQPPXTD-NRFANRHFSA-N 426.626 4.870 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1C 223432527 WBACYEAKPQCCBU-OAQYLSRUSA-N 442.625 4.976 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 224033427 NPABKGQILLBSNA-QGZVFWFLSA-N 449.016 4.814 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224154684 PKKSDRYBLAYOGW-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224182421 MCOLLEOEFSFSJL-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N[C@@H](C)c3ccccc3C)ccc2C)cc1 224312679 ONIDJZUFIZMGDJ-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cccc(C)c1 224381845 IVWTTYXMUIAEIV-UHFFFAOYSA-N 449.547 4.962 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224721121 WXKMPTVPUOLKPJ-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225195426 WJJBZMPVNJECKK-CVEARBPZSA-N 437.367 4.704 0 40 IJAB Cc1cc(Nc2ccc(F)cc2)cc([C@H]2CCN(C(=O)c3cc4c(nc3O)CCCC4)C2)n1 257200848 AFCRJHBQHSJFAY-SFHVURJKSA-N 446.526 4.882 0 40 IJAB Cc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)oc2ccccc12 257246662 IVDQUAYNKWEFCE-WIOPSUGQSA-N 425.500 4.951 0 40 IJAB Cc1csc(Nc2cccc([C@H]3CN(Cc4cn(C)c5ccc(F)cc45)CCO3)n2)n1 257252675 JVRIVVIHLJCGGG-OAQYLSRUSA-N 437.544 4.794 0 40 IJAB O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1 390832183 XVKPJYHHQGDSAM-HSZRJFAPSA-N 439.508 4.620 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408586443 ADDXQPNROUZMQM-FQEVSTJZSA-N 449.359 4.522 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3F)c(C)c2)cc1C 408674625 CXBJIBWLZOBORT-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2cccc(C)c2)cc1 409063057 GEPVKGVTQCBVLF-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409212424 PYACJSKXZDUSKB-MOSHPQCFSA-N 443.496 4.784 0 40 IJAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21 409345003 KPXXMYYFBSVDHV-NDENLUEZSA-N 437.496 4.865 0 40 IJAB Cc1ccc(NC(SCc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 409370235 NITIDAWPIZBBLK-UHFFFAOYSA-N 443.956 4.564 0 40 IJAB Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](c4nc5ccc(C)cc5[nH]4)C3)c3c2CCC3)cc1 508245749 FEWIHEIZMGYPMO-LJQANCHMSA-N 439.563 4.874 0 40 IJAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CC=C(c2c[nH]c3ncccc23)CC1 533342526 OMWMADDMLRCHNQ-UHFFFAOYSA-N 429.351 4.617 0 40 IJAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(N(C)C)cc3)CC2)C1 643570429 FVBCNYGNAJAUII-UHFFFAOYSA-N 449.639 4.712 0 40 IJAB CC(C)CN1C(=O)C2(CCN(C3CCN(C(C)C)CC3)CC2)C[C@H]1Cc1cccc(F)c1 1615155748 QBAVQNBGLZBJSC-RUZDIDTESA-N 443.651 4.580 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccccc2)cc1 649737 UKDRLUBQARAPKS-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB O=S(=O)(N[C@H](c1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1 1062618 HCPJJJZLHGDBKR-CYBMUJFWSA-N 443.577 4.839 0 40 IJAB CCNC(=O)Nc1cc2nc(C)n(Cc3ccc(-c4ccc(OC)cc4)cc3)c2nc1C 1336332 ISFGTJMXQCQOHJ-UHFFFAOYSA-N 429.524 4.913 0 40 IJAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2CCc2ccccc2)C1=O 2150207 MTJZDILDVUINMG-ZEQRLZLVSA-N 429.564 4.628 0 40 IJAB biogenic CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2Cc1ccc(OC)cc1 2690315 GDCPHJAGPQQRBH-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2nc3ccccc3s2)cc1 3202753 RILYYDMVADQVDH-UHFFFAOYSA-N 438.530 4.763 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 4747534 LVKBBNPLRJQFRK-HSZRJFAPSA-N 427.548 4.781 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)n2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)cc1 8613917 KWYIRIDJNLUGTO-GOSISDBHSA-N 431.536 4.614 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2cccc(O)c2)N(Cc2ccccc2)C3=O)c1 9124114 CQMOGGNNCDXFLA-DEOSSOPVSA-N 425.488 4.850 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4n3C)[C@@H](c3ccco3)C2)cc1 9466949 SGPDOPVMXQQJPP-OAQYLSRUSA-N 446.532 4.645 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Br)o1)NCc1ccccc1Cl 9663229 BHBZXULLZUSAOU-UHFFFAOYSA-N 438.734 4.561 0 40 IJAB CCOc1ccccc1OCCC(=O)OCC(=O)Nc1c(Cl)ccc(C)c1Cl 9985930 ZFEDWDMOEQDLBQ-UHFFFAOYSA-N 426.296 4.651 0 40 IJAB CCc1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(C)cc1 10326606 CWAXMDHONCMUBS-GOSISDBHSA-N 434.561 4.950 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1)S(C)(=O)=O 10434083 UKJYIJCUCLTNKL-NSHDSACASA-N 435.760 4.748 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CC3CCCC3)cc2Cl)c1 12729373 WKFZRQHRYKBXAN-UHFFFAOYSA-N 434.945 4.515 0 40 IJAB Cc1c(NC(=O)c2csc(-c3ccc(C(C)C)cc3)n2)c(=O)n(-c2ccccc2)n1C 12821624 USNNINUZFTXLEI-UHFFFAOYSA-N 432.549 4.984 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OC1(CCCC1)O2 13015229 WJNUJJAZJVQJQT-UHFFFAOYSA-N 444.487 4.998 0 40 IJAB Cc1cc(Cl)cc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c1 13579833 YQMDNEBRWRFRHD-BGYRXZFFSA-N 440.952 4.835 0 40 IJAB CSc1nnc(CCCNC(=O)c2ccc(-c3ccc(F)cc3)o2)n1C1CCCC1 14017754 IQOPDWZLWLLUGA-UHFFFAOYSA-N 428.533 4.877 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cccc2c1=O 14047903 IGMBNEBWJVZQMU-QFIPXVFZSA-N 442.515 4.928 0 40 IJAB Cc1[nH]c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc1Cc1ccccc1 14095896 VDIZZCWSDJOYFR-NRFANRHFSA-N 449.576 4.536 0 40 IJAB CC(=O)c1ccc(-c2ccc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)o2)cc1 14254024 CDSPADVMKSMRLX-UHFFFAOYSA-N 425.868 4.546 0 40 IJAB COc1cc(NC(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)cc(OC)c1OC 14268769 AXTPGYXJZPJNJC-UHFFFAOYSA-N 445.475 4.990 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)O[C@H](C)C(=O)Nc3ccccc3)c2n1 15280396 LLAQLYHANCXIME-CYBMUJFWSA-N 433.291 4.799 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 17095448 LUTQJJSDGCCRAK-MUDYYLEHSA-N 427.522 4.586 0 40 IJAB COc1cccc(CN2CCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)c1 19742007 DWXDSBZTVJNPBD-XMMPIXPASA-N 442.563 4.610 0 40 IJAB Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cccc2C(C)C)C1 19858180 VYZQOXJSIHMRKJ-HXUWFJFHSA-N 428.598 4.607 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)cc1 22509653 FPYBDPMSPATEMT-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1Cl 25027632 PYKWRFNBEIDQRP-SNVBAGLBSA-N 426.851 4.766 0 40 IJAB CN(Cc1ccccc1)c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 25266623 TWVQIBNPQSGGNG-UHFFFAOYSA-N 430.577 4.827 0 40 IJAB CC(=O)NCCc1ccc(C(=O)[C@@H](C)Sc2nccn2-c2cccc(Cl)c2)cc1 26047986 CSIQRXRIJAYZLK-OAHLLOKOSA-N 427.957 4.568 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(-c3cnc(C4CC4)o3)cc2)cc1Br 26548314 BZXRVYWRZVLTFD-UHFFFAOYSA-N 449.326 4.791 0 40 IJAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2cccc(C)c2)c(OC)c1 28527933 DEPFQYPQLPXPDR-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB O=S(=O)(CCSc1nn(-c2ccccc2)c(=S)s1)c1ccc(Cl)cc1 29872025 BUEPLMHVCSJJRU-UHFFFAOYSA-N 429.013 4.883 0 40 IJAB Cc1nc(NC(=O)c2ccc(Br)o2)sc1-c1nc(-c2ccccc2)no1 32095324 RJVSDHSOCGKWHA-UHFFFAOYSA-N 431.271 4.776 0 40 IJAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4coc(-c5ccc(F)cc5)n4)C3=O)ccc2c1 32909052 NOLVXLIJHFESIW-RUZDIDTESA-N 445.450 4.610 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 34888926 REXUAWNSVLZGRX-UHFFFAOYSA-N 445.343 4.950 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 44886396 KAYNXECTIMDMKT-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(F)c(C)c2)cc1 48991053 HAMDDGPGZQRAPC-UHFFFAOYSA-N 448.541 4.672 0 40 IJAB COc1ccc(C2(CNC(=O)c3csc(-c4cccc(Cl)c4)n3)CCOCC2)cc1 60020708 SSXQNSYSQCFEOB-UHFFFAOYSA-N 442.968 4.950 0 40 IJAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)c(Cl)c1 67235757 RTCGFUMQYNHSCH-UHFFFAOYSA-N 441.318 4.656 0 40 IJAB O=c1c2ccccc2nc(SCc2ccc(F)cc2F)n1Cc1ccc2c(c1)OCO2 67259425 IEMHWAUMVNSYIO-UHFFFAOYSA-N 438.455 4.744 0 40 IJAB Cc1cc(Nc2nccs2)cc([C@H]2CCCN2C(=O)CCN(C)c2ccccc2F)n1 72372749 VGUVYJLUWPDANM-OAQYLSRUSA-N 439.560 4.919 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2nc(/C(Cl)=C/c3cccc(F)c3F)[nH]c2c1 78657921 MWBFGBUPWSMUFR-UVTDQMKNSA-N 425.888 4.609 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1OCC 89267965 NKOKOBFDXQUROX-UHFFFAOYSA-N 447.487 4.511 0 40 IJAB CCOc1ccc(Nc2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)s2)cc1 89991159 RYTYDWYOBQCIDX-UHFFFAOYSA-N 445.595 4.888 0 40 IJAB O=C(Nc1cc(Br)ccc1-c1nc2ccccc2[nH]c1=O)c1cccs1 95945953 YEOXYGSLCWYNFE-UHFFFAOYSA-N 426.295 4.666 0 40 IJAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3C[C@@H](OC=O)[C@@]21C 118927597 JFAHDZYELPHHBK-KHSHWGDUSA-N 448.600 4.839 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 222493724 SGPQXAPZCYKZHW-HSZRJFAPSA-N 426.626 4.950 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 222496357 CILTYSZUXMLAMN-OPAMFIHVSA-N 448.966 4.752 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 222564121 ZUCSYVZBOLZTRM-XUZZJYLKSA-N 440.653 4.993 0 40 IJAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC 222925693 JKBIKGRKGMQIAI-IBGZPJMESA-N 429.513 4.584 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(Cl)ccc2C)o1 223030625 FBFDXVZWAJEBPS-LEWJYISDSA-N 427.957 4.922 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 223149194 VMKWYFSHPQGBQW-ZWKOTPCHSA-N 445.401 4.714 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(C)c1 223178243 NIUWEKASHUWBRS-SANMLTNESA-N 428.576 4.622 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1-c1nccs1 223486974 GHRFIFFEQGMOKM-LEWJYISDSA-N 446.605 4.513 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 223673253 GMWFWGYNYKWKPS-OAQYLSRUSA-N 430.976 4.613 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 223808740 LYQJBCZAMDWHCE-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC(C)(C)Cc2ccccc2)ccc1C 224012756 KJVFKWULXLHKAH-UHFFFAOYSA-N 436.577 4.855 0 40 IJAB Cc1ccc(C(=O)NCc2ccccc2F)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224506141 KLQIZBUEQVVJOR-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cccc(Cl)c1 224639624 KAUCHJAWEAMUPR-HSZRJFAPSA-N 442.987 4.628 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 224690363 XVTARTGJLTYGFZ-QHCPKHFHSA-N 445.003 4.915 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225712737 MIUDIJCOHSXLBO-QFIPXVFZSA-N 430.976 4.831 0 40 IJAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225933409 PVJPWSUPEKHJKA-INIZCTEOSA-N 445.036 4.596 0 40 IJAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225938507 QJNOQZBHFKKONS-GFCCVEGCSA-N 443.926 4.872 0 40 IJAB C[C@H]1CCCCN1c1ccc(N)cc1NC(=O)c1ccc(I)cc1 226259036 MCZGAGWDXRPUDQ-ZDUSSCGKSA-N 435.309 4.505 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)n1 257311617 UKIAGGUQJPUADL-GOSISDBHSA-N 432.446 4.601 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(Cl)c(Cl)c2)cc1 260910322 XXXVXRBYEUJUBR-OAHLLOKOSA-N 443.396 4.658 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 408677228 BMJDLMBWCOZNMQ-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 408923031 DSRYAOCXFUODIE-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1C 409326593 CLSRGWFOZSTPPG-UHFFFAOYSA-N 444.988 4.692 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1C 409352558 DGTGJXDZGHUSSM-FYJGNVAPSA-N 432.501 4.832 0 40 IJAB COC(=O)[C@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1cccs1 509171522 MWNIAWULNNSVRS-HSZRJFAPSA-N 436.508 4.999 0 40 IJAB COc1ccc(CNc2cc(Nc3ccc(OC)cc3)nn2C(=O)NC2CCCCC2)cc1 575443639 XMGTZBITBPTUEY-UHFFFAOYSA-N 449.555 5.146 0 40 IJAB COc1ccc(-c2noc([C@@H](NC(=O)COc3ccc(Cl)c(C)c3)C(C)C)n2)cc1 585152250 GZHLKSKTGNPZEG-FQEVSTJZSA-N 429.904 4.599 0 40 IJAB COc1ccc(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3)n2)c(OCC(=O)O)c1 585264487 DPZPWJVMTSWAON-UHFFFAOYSA-N 432.451 4.877 0 40 IJAB CC(C)CNC(=O)COc1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1165856254 JLZLIJMTEMUVLU-UHFFFAOYSA-N 428.838 4.762 0 40 IJAB O=C(NCCn1ccc2cc(Cl)ccc21)NC[C@@]1(Cc2ccc(F)cc2)CCC[C@H]1O 1671617017 DOOKLSNEWVNZTF-VWNXMTODSA-N 443.950 4.507 0 40 IJAB COC(=O)c1c(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCC2 822208 NBHFVCDRCAASSB-QGZVFWFLSA-N 447.771 4.562 0 40 IJAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(O)cc1 882945 OXGXMVQNZIYDIB-UHFFFAOYSA-N 442.850 4.591 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c1 902409 CXSQXCFBGKIBQM-UHFFFAOYSA-N 429.545 4.792 0 40 IJAB Cc1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(c4ccc(F)cc4)C3=O)c2)c1 938705 XJCUPEYWTKJOIF-UHFFFAOYSA-N 449.869 4.822 0 40 IJAB COc1ccc(CN(C)c2ncnc3c2[nH]c2ccc(Br)cc23)cc1OC 2324146 GBJCIPQVBWCPQK-UHFFFAOYSA-N 427.302 4.527 0 40 IJAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ncc(Cl)cc1Cl 3258788 PBLRLGLFABZOSD-UHFFFAOYSA-N 429.259 4.808 0 40 IJAB CC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 3279001 MDRKPEHMKNKORC-UHFFFAOYSA-N 443.908 4.587 0 40 IJAB COc1cccc(NC(=O)C[C@H]2Nc3cc(Cl)ccc3N(Cc3ccccc3)C2=O)c1 3330590 NZLOWSQLFDPCMA-OAQYLSRUSA-N 435.911 4.705 0 40 IJAB O=C(Nc1nc2c(F)cccc2s1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9714956 MDLZCQUCTMYVSB-UHFFFAOYSA-N 445.472 4.628 0 40 IJAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 9933940 DSTMOICQSLDILI-QFIPXVFZSA-N 435.524 4.502 0 40 IJAB COc1ccc(C)cc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21 10273863 KUFFZFLMGFWGBJ-UHFFFAOYSA-N 433.895 4.673 0 40 IJAB CCc1ccccc1N(C(C)=O)c1nc(COc2ccc(Cl)cc2C(N)=O)cs1 11114715 IMJNDFZLIJIALG-UHFFFAOYSA-N 429.929 4.721 0 40 IJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241715 QEXQLPDMMZOPPG-FGZHOGPDSA-N 434.515 4.665 0 40 IJAB COc1ccc([C@H]2[C@@H](C(=O)Nc3cccnc3)CCC(=O)N2c2ccc(C)cc2)cc1OC 12516937 ZIPNPWIIEWELGJ-OFVILXPXSA-N 445.519 4.530 0 40 IJAB COCCn1c(SCc2nc(-c3cccc(OC)c3)no2)nc2cc(Cl)ccc21 12738809 JSHKTNWWTXAVIF-UHFFFAOYSA-N 430.917 4.687 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)Nc1ccc(Cl)cc1 12774194 NCYQHMBXGBIPMT-CQSZACIVSA-N 439.928 4.754 0 40 IJAB Cc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2c(C)cccc2C)c1 12871514 OAEHRYMLSZJEJP-OAQYLSRUSA-N 436.581 4.766 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1csc(-c2ccc(F)cc2)n1 12928344 OZBCEUFCHBSVHU-UHFFFAOYSA-N 438.311 4.967 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)C[C@H]4COc5ccccc5O4)cc3)o2)c1 12946313 PZUWEAGHCCRUFG-NRFANRHFSA-N 441.487 4.624 0 40 IJAB COc1ccc(-c2nnc(CSc3ccccc3C(=O)OCC(=O)C(C)(C)C)o2)cc1 12975859 PHNKNDQKUOKUTA-UHFFFAOYSA-N 440.521 4.810 0 40 IJAB C[C@H](OC(=O)CCCOc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13071037 XWTRALVMVCVGDL-AWEZNQCLSA-N 446.475 4.818 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 13513153 FRVATUSXOZYRQA-UHFFFAOYSA-N 445.548 4.518 0 40 IJAB Cc1c(C)n(Cc2ccco2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 13592527 YGCFDTYCTCAPNP-UHFFFAOYSA-N 430.493 4.771 0 40 IJAB Cc1ccc(Cl)cc1N(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCC1)c1ccco1 15936180 SYDZIZYVFTUUFP-LJQANCHMSA-N 444.944 4.540 0 40 IJAB Cc1ccc(-c2csc(N3N=C4c5ccccc5OC[C@H]4[C@]3(O)C(F)(F)F)n2)cc1 16957637 IZUYGJHIILAGJL-QRWLVFNGSA-N 431.439 4.602 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C)c(Cl)c1 17095611 CRTMTNGUHXYCKM-UHFFFAOYSA-N 427.751 4.855 0 40 IJAB COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1 17248359 CZDMKIAMDINJCN-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sc(C)nc3c2)cc1 17270279 MGRDICCOFUYFMB-UHFFFAOYSA-N 431.583 4.668 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCCC[C@H]1c1nc(C)ncc1-c1ccncc1C 19134296 GACRDSDPTSXSMN-QFIPXVFZSA-N 446.551 4.605 0 40 IJAB Cn1ncc(Cl)c1C(=O)NC1CCN(C[C@@H](c2ccccc2)C2CCCCC2)CC1 19288563 RUDXCGGZJYHRPO-NRFANRHFSA-N 429.008 4.632 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccc(OC)cc2)C1 19528735 MSKZGDLFVSHHJN-NDEPHWFRSA-N 443.591 4.718 0 40 IJAB CCn1ccc(C(=O)N2CCC[C@@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)n1 19690361 AKVFNHMNMQTGGE-LJQANCHMSA-N 442.485 4.927 0 40 IJAB CN(C)C(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)C2CCCCC2)CC1 19700513 GJBNOUVVLPRDII-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)CCc1sc(C)nc1-c1cccs1)CC2 19819577 PHONJCVFTLQBTG-UHFFFAOYSA-N 428.579 4.715 0 40 IJAB Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 19898564 LRAJZVWFDZARBM-NRFANRHFSA-N 433.895 4.645 0 40 IJAB CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 20062048 YXVRRRDWOGJOGS-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB O=C(NCCSc1ccccc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20452707 BAZRTTIWCBHHDI-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB N=C(Nc1ccc(Cl)cc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 20555635 RNWNQZZGZQYANO-UHFFFAOYSA-N 442.957 4.784 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5cccc(C)c5)nc4nc3C2)cc1 20671559 UZVJDTHYTIZGOI-SFHVURJKSA-N 430.533 4.646 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1 22275663 ANCUNSIOYRIOEA-UHFFFAOYSA-N 428.598 4.763 0 40 IJAB O=C(CN[C@H](c1ccccc1)c1cc2ccccc2o1)Nc1ccc(N2CCCC2=O)cc1 24993273 GQZJAAKKEAYNII-HHHXNRCGSA-N 439.515 4.877 0 40 IJAB CCCCn1nc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c2ccccc2c1=O 32505617 YOERDMPPUCZMKF-UHFFFAOYSA-N 447.535 4.510 0 40 IJAB Cc1cc(-c2cc(C(=O)NC[C@@H](C)CN3CCCC3)c3cnn(C(C)C)c3n2)c(C)s1 40152067 BCNFMALMLLCZHM-MRXNPFEDSA-N 439.629 4.819 0 40 IJAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CCCC[C@H]3c3nc4ccccc4n3C)c12 40156274 GPRUNMMLUUJTKM-NRFANRHFSA-N 430.556 4.654 0 40 IJAB CC(C)[C@@H](NCC(=O)N(Cc1ccco1)c1ccccc1)c1ccc2c(c1)OCCCO2 49600834 BOURLQFQBOYYKD-AREMUKBSSA-N 434.536 4.961 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1ccccc1F 57473455 WQCYMLAQVCLFHG-UHFFFAOYSA-N 439.537 4.571 0 40 IJAB CSc1nc2cc(C)n(CC(=O)Nc3ccc(C(C)C)cc3)c2c(=O)n1CC(C)C 67319928 SNLRFHQHLRGJFI-UHFFFAOYSA-N 426.586 4.646 0 40 IJAB O=C(NC[C@H]1CCCN(Cc2cccs2)C1)c1cc2ccccc2cc1NC(=O)C1CC1 69967582 KPPAFTALDVNMFT-GOSISDBHSA-N 447.604 4.892 0 40 IJAB COc1cc2c(cc1CN1CCC[C@H]1c1cccc(Nc3nc(C)cs3)n1)OCCO2 72375793 VCSCOHZWEZWJOK-SFHVURJKSA-N 438.553 4.707 0 40 IJAB CN(Cc1ccccn1)C(=O)c1ccn(-c2ccc3ccc(-c4ccc(F)cc4)cn23)n1 96155430 AYFYQOKBVCDTQI-UHFFFAOYSA-N 425.467 4.598 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](N)[C@]3(C)[C@H]1[C@@H]2C 122615259 IRWYOEWZLBXEDZ-RPGWICMJSA-N 431.661 4.731 0 40 IJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1nc(-c2ccc(OC)cc2OC)no1 219390459 YLJWPIGNOVQZAM-SFHVURJKSA-N 447.944 4.594 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(C)c1 222767470 RDVIQBVDMZZCQE-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 222935394 LFIOUSCTWJPZAX-QHCPKHFHSA-N 426.626 4.684 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 222998315 GTAPIJKSFQTQSR-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccccc1OC)c1ccccc1 223478841 DWWNGYOATADGSA-VWLOTQADSA-N 434.511 4.631 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 223792150 DEDVNNXXCTXSMP-FQEVSTJZSA-N 434.939 4.582 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223954274 QTXAXRQLIYXYOE-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)C(C)C 224257636 PDNYQHXXORREHR-XMMPIXPASA-N 436.577 4.947 0 40 IJAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224442075 LCLSVKVBCRUIMB-PKTZIBPZSA-N 430.508 4.894 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225312750 NWPZLKMRORBDQS-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccoc5c4)C3)CCOCC2)c1 257279573 OHGOOAXCLCCVDC-QHCPKHFHSA-N 447.575 4.816 0 40 IJAB O=C(N1C[C@H]2[C@@H](Oc3ccc(Cl)cc3)CC[C@H]2C1)C1(Cc2ccccc2)CCOCC1 257299360 RPSOEBAACSNBGI-ZTCOLXNVSA-N 439.983 4.995 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)cc1 260565714 SNKYCQATRZGMJW-DEOSSOPVSA-N 434.561 4.628 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 408921325 GEPMFSYGJPQIAH-UHFFFAOYSA-N 427.551 4.613 0 40 IJAB COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc12 408929831 ORJDSAYPDIKCCM-XDHOZWIPSA-N 437.293 4.704 0 40 IJAB Oc1nc(-c2ccc(Sc3nnnn3-c3ccccc3)o2)nc2sc3c(c12)CCCC3 408992443 RZWLYINNTKGCCO-UHFFFAOYSA-N 448.533 4.663 0 40 IJAB CCOc1c(I)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OC 409115215 KMRZXEKFKPTGDC-GDNBJRDFSA-N 449.288 4.606 0 40 IJAB O=C(O)CN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409128483 FCOLTNMEVCRESJ-RGVLZGJSSA-N 437.448 4.679 0 40 IJAB O=C(NC1CCC(C2CCC2)CC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 1148072302 NTXOAUAGIBNREQ-UHFFFAOYSA-N 430.545 4.715 0 40 IJAB O=C(c1cccnc1)N1CCCCCCCNCc2cc(NCc3ccncc3)ccc21 2037928549 OUXPYFSMULNRPA-UHFFFAOYSA-N 429.568 4.789 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1 915249 LJHHVQMCKGGJAL-UHFFFAOYSA-N 443.576 4.930 0 40 IJAB Cc1cccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)c1 923075 LWABXFLBVDIQNV-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB CC[C@H](C)NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 997734 YKHKTLCRVOYABB-JTQLQIEISA-N 441.251 4.706 0 40 IJAB CCCc1ccc(Br)cc1OS(=O)(=O)c1ccc(Br)cc1 1615710 PKCISQLTXUIVFG-UHFFFAOYSA-N 434.149 4.932 0 40 IJAB Cc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3 2385229 DCAUMYOVVNMTKQ-QFIPXVFZSA-N 449.503 4.762 0 40 IJAB Cc1nc(C)c(NC(=O)N2CCc3ccccc32)cc1NC(=O)N1CCc2ccccc21 3261373 VMXAOJJYOVKZPV-UHFFFAOYSA-N 427.508 4.888 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 3341664 HAPCWSADEHJSFK-UHFFFAOYSA-N 445.592 4.592 0 40 IJAB Cc1csc(SCc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)n1 3427059 VZTYJLHNCMFPDO-UHFFFAOYSA-N 427.570 4.845 0 40 IJAB C[C@H](NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1 8981641 GKBIHLZTMFXTRN-QFIPXVFZSA-N 447.623 4.645 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)cc1 9056247 IPYBIOSSFYKNGA-IBGZPJMESA-N 443.956 4.761 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N[C@@H]1CCCc2ccccc21 9111845 WLFMNGJWYOVGKL-HXUWFJFHSA-N 430.533 4.813 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239565 WWWPBXUYFAKFAA-QZTJIDSGSA-N 447.486 4.647 0 40 IJAB COc1ccccc1CNc1nc(-c2cccnc2)nn1C(=O)/C=C/c1ccccc1Cl 9288942 ZGQLTFDJEHUYAP-OUKQBFOZSA-N 445.910 4.968 0 40 IJAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(Cl)ccc1OC 9320779 MYVDULNKJCZSDO-UHFFFAOYSA-N 425.915 4.541 0 40 IJAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccccc2OC)cc1 9374735 QAURQJQCWQIJLZ-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 9664750 OSHYHKMNLSJGGR-NSHDSACASA-N 430.810 4.690 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(oc3ccccc32)c1=O 9752174 PFUCLLHLQBLPQX-UHFFFAOYSA-N 447.438 4.912 0 40 IJAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc3C2)n1-c1ccccc1 9870273 ICEKFCFREOMSIW-SFHVURJKSA-N 444.560 4.901 0 40 IJAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(COCC(F)(F)F)cc1 9907213 NYAWJYALNJFNBO-UHFFFAOYSA-N 428.838 4.508 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCc2ccccc2)ccc1Cl 10110296 UCWQZSYRSWPBSJ-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCCn3c(C)nc4ccccc43)cccc2c1=O 10737091 BUJGDGCGSIRDLW-UHFFFAOYSA-N 437.499 4.857 0 40 IJAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(C)cc1Br)O[C@@H](C)C2 12739801 PSVMIFDKJVJPAK-KBPBESRZSA-N 433.346 4.919 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1csnn1)c1ccc(C(C)C)cc1 12869698 DTHCXYZVELIHRH-FQEVSTJZSA-N 440.569 4.947 0 40 IJAB Cc1cc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1 13109481 PWKPXEPZPRAFAA-UHFFFAOYSA-N 434.458 4.668 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 15796832 LAEQCPCQGSLNOC-PBHICJAKSA-N 427.595 4.580 0 40 IJAB Cc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)nn1-c1ccc(Cl)cc1 16370521 NCBJMHBZXBPGTA-AWEZNQCLSA-N 440.931 4.711 0 40 IJAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1 16750106 BLGTWQMYSXDOPF-HSZRJFAPSA-N 427.456 4.777 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)c1 16844985 FMBNFHHPOGACHY-UHFFFAOYSA-N 449.557 4.595 0 40 IJAB Cc1nn(C)c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1 17096090 CSBPWFSAROPYIF-UHFFFAOYSA-N 428.561 4.908 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1Br 17098723 DTNIBLKFCFKMCU-UHFFFAOYSA-N 434.142 4.891 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 17169755 DVMNWQLXCADHKU-UHFFFAOYSA-N 437.927 4.608 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)c3cccnc3C)cc2)on1 19123936 MVEREBKRRIRUNM-UHFFFAOYSA-N 427.508 4.864 0 40 IJAB CCOc1ccccc1NC(=O)c1cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)no1 19520220 QPPPGJCBBJXBIB-GOSISDBHSA-N 425.529 4.612 0 40 IJAB CCc1cc(C(=O)N2CCO[C@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)cs1 19522124 LBQMUVKTDAXQJD-INIZCTEOSA-N 437.443 4.593 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)nc(C2CC2)n1 19592101 OAWDDEWFLTZHTK-JOCHJYFZSA-N 425.536 4.520 0 40 IJAB CCN(C(=O)Cc1c[nH]c2ccccc12)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1 19712669 AFEZWAOKXMOQHQ-RDGATRHJSA-N 447.579 4.617 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)CC2CCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19740742 LVJBVYZPDYHMCO-QFIPXVFZSA-N 432.568 4.508 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)Cc2ccccc2)ncc1C(=O)Nc1ccc(Cl)cc1 19754185 CFPHFEHSTDTUOJ-QFIPXVFZSA-N 448.954 4.987 0 40 IJAB COc1ccc2[nH]c(-c3ccccc3)c(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1 19793421 ZRTRXYIFIKUFGH-UHFFFAOYSA-N 439.559 4.522 0 40 IJAB COc1ccc2c(c1OC)[C@H](Cc1ccccc1)N1CCc3cc4c(cc3[C@@H]1C2)OCO4 19799497 SKWMDAJIQZJZKL-VXKWHMMOSA-N 429.516 4.872 0 40 IJAB biogenic CCN1CC2=C(O[C@]3(O)CCN(CC)C[C@H]3[C@@H]2c2ccccc2)/C(=C/c2ccccc2)C1 20028433 PYWLMPHRWUDRKH-AVXLBDNFSA-N 430.592 4.504 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20492512 ODOBJXYCKNERIR-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccccc2OC)cc1OCC 22072010 ZPTOVKHZPSXEQE-UHFFFAOYSA-N 435.524 4.604 0 40 IJAB C[C@H](NC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cc2ccccc2o1 22316856 ZLVYSXRCWPYUPW-LBPRGKRZSA-N 431.366 4.814 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 24830258 UTEUWJANSDGRJA-NRFANRHFSA-N 433.533 4.669 0 40 IJAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCc1ccc2c(c1)OCO2 24838910 MKTJOKZUAGVSEV-SFHVURJKSA-N 430.504 4.820 0 40 IJAB COc1ccccc1NCc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccccc1 28047334 ADFLRYFZWQWABW-UHFFFAOYSA-N 445.548 4.619 0 40 IJAB Cc1cc2c(nc3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n32)c(Br)c1C 34848593 GXQVDDZDTOFAQZ-YVLHZVERSA-N 427.367 4.960 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1)S(C)(=O)=O 44886020 WILFAVAHHGUCFQ-VWLOTQADSA-N 448.588 4.769 0 40 IJAB CCN(CC)c1ccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c(C)c1 51317141 UVAZPAHISZLKCE-UHFFFAOYSA-N 447.583 4.742 0 40 IJAB O=C(c1ccccc1)N1CCCCC[C@@H]1C1CCN(c2nccc(C(F)(F)F)n2)CC1 69815425 PNWRIIFFLADSOR-LJQANCHMSA-N 432.490 4.797 0 40 IJAB Cc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 71768985 UIRGVINHADZGBV-UHFFFAOYSA-N 443.469 4.944 0 40 IJAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(C(=O)CCOc2cccc3ccccc23)C1 71821316 ORIQURXMRRUILN-GOSISDBHSA-N 437.927 4.534 0 40 IJAB CC(C)n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccc(Cl)cc1 72191479 OWEFDHAHATXPBW-UHFFFAOYSA-N 430.917 4.608 0 40 IJAB CC(C)Oc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 89888010 CNDBESWQHAEQPC-UHFFFAOYSA-N 425.506 4.518 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)Nc3ccccc3)CC2)Oc2ccccc21 96243248 JUQFQLYKHJJCLR-FQEVSTJZSA-N 435.568 4.878 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 222532045 BBNGPIHKRKOMGD-JTSKRJEESA-N 430.976 4.613 0 40 IJAB CCOc1ccc(N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 222617399 VMLRRAQHEZSCJY-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 223846925 NIRHUTXPJADCDK-UHFFFAOYSA-N 438.574 4.938 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 223960853 PQKUCSQNBVAEHE-SFHVURJKSA-N 445.401 4.634 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1cccc(C)c1 224115005 IZUHYAZRSOBCMA-UHFFFAOYSA-N 446.547 4.554 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCc4ccccc43)c2)cc1 224146616 SNKYCQATRZGMJW-XMMPIXPASA-N 434.561 4.628 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 224228432 AQXZIYUKNMZYHB-JOCHJYFZSA-N 442.987 4.893 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 224269620 YILMWCHCAJFSGX-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 224556547 LXQVQAIHJVJMPH-NRFANRHFSA-N 449.016 4.525 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2OC(C)C)cc1 224563764 WVAUUZAALJVHRG-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224951835 MZJHVRWDOOGIOE-SANMLTNESA-N 446.566 4.841 0 40 IJAB O=C1S/C(=C\c2cc3cc4c(cc3nc2O)OCCO4)C(=O)N1c1ccc(Cl)cc1 256055418 GKNBXGJESSGICR-NVMNQCDNSA-N 440.864 4.606 0 40 IJAB COc1ccc2c(CN3CCO[C@@H](c4cccc(Nc5nc(C)cs5)n4)C3)cn(C)c2c1 257217949 DBGNYDXJEMFSND-JOCHJYFZSA-N 449.580 4.664 0 40 IJAB O=C(COc1cccc(F)c1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257228321 FTJXHFBFTIJSLU-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB Cc1nc([C@H]2CCN(Cc3cccc(F)c3)C2)nc(C)c1CC(=O)Nc1ccccc1F 257260008 LAZDUVPCSLEOGC-IBGZPJMESA-N 436.506 4.542 0 40 IJAB Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCCN(Cc3ccccc3-c3ccccc3F)C2)n1 257285936 PJMACRBAGOWSJA-MHZLTWQESA-N 446.570 4.847 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2C)cc1 260561389 CYBZGQYZRALNLB-GOSISDBHSA-N 440.540 4.759 0 40 IJAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O 409021153 YJTPYXUVQLQUGH-AUEGDVLESA-N 435.137 4.752 0 40 IJAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409190903 BALPUBPBEVZPDR-BGFDYXISSA-N 439.467 4.967 0 40 IJAB COc1ccc(/C=C/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 409221209 MPOZTCQCWJOCJX-OVLDUJDUSA-N 428.897 4.580 0 40 IJAB Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2noc(-c3ccc(F)cc3)c2c1 558825563 MMAHOWNVIRZRPK-UXHICEINSA-N 428.467 4.828 0 40 IJAB O=C1Nc2ccccc2S[C@H]1CCN1CCC([C@@H]2C(=O)Nc3cc(Cl)ccc32)CC1 1615059301 ZPMOFYSAFRSCPE-SFTDATJTSA-N 441.984 4.591 0 40 IJAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 651763 OVLDMWSFXNMVLH-IAGOWNOFSA-N 443.521 4.596 0 40 IJAB O=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1ccccc1Cl 1060799 XZXSHFKDAWLUKY-VGOFMYFVSA-N 443.071 4.516 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccccc3C)[C@@H]2c2ccccc2OC)cc1 1077464 POQGTRAJMRVUPN-ZEQRLZLVSA-N 431.488 4.716 0 40 IJAB COc1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1Br 1093278 JAAFOTBXBYNODV-HNNXBMFYSA-N 448.367 4.893 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3)cc2c1 1327403 RUQPBLOMNVNJII-UHFFFAOYSA-N 431.467 4.910 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1OC 2253934 HGNUEJHNYAKQGS-XZOQPEGZSA-N 444.516 4.570 0 40 IJAB Cc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3ccco3)c(=O)c2c1C 2369550 XXCFNDPTUQEQNF-UHFFFAOYSA-N 443.525 4.586 0 40 IJAB COc1ccccc1Cn1c(N)c(C(=O)OC2CCCCC2)c2nc3ccccc3nc21 2379487 DAAIDBLIBTYIMR-UHFFFAOYSA-N 430.508 4.713 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720661 WDSGYSQEHUMDSB-UHFFFAOYSA-N 440.528 4.906 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2cccc(Cl)c2)cc1 3430340 HKBOQXSHPQQWEE-UHFFFAOYSA-N 442.972 4.701 0 40 IJAB Cc1cc(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(C)n1CCC1=CCCCC1 4287722 PTKGRWJYSZVKPC-UHFFFAOYSA-N 425.573 4.679 0 40 IJAB CCc1ccccc1NC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 6135490 VELPZCXXODPEER-OAQYLSRUSA-N 435.593 4.777 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(NCc2ccccc2)s1)c1ccc2c(c1)CCCC2 8750227 FULLULQVABGLGG-MRXNPFEDSA-N 438.622 4.999 0 40 IJAB COc1cc(CCC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc(OC)c1OC 9165906 SKSMMPAFQLQITP-UHFFFAOYSA-N 437.521 4.660 0 40 IJAB CCCCN1C(=O)[C@H]2CS[C@H](c3ccc(OC)c(COc4ccccc4F)c3)N2C1=O 9215980 NOWUBPCUQAMEMO-XMSQKQJNSA-N 444.528 4.592 0 40 IJAB Cc1cccc(-n2ccnc2SCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c1C 9317699 JMRXQHUQADBUNM-IBGZPJMESA-N 431.565 4.644 0 40 IJAB C/C=C/C=C/C(=O)OCC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 9499431 USOSDJHKRBOJNT-MQQKCMAXSA-N 429.266 4.527 0 40 IJAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12)c1ccc(F)c(F)c1 9518471 WUECGKTWPWXNRC-UHFFFAOYSA-N 436.370 4.944 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1 9549731 DWLJDMIGEUAMNZ-OAQYLSRUSA-N 439.562 4.514 0 40 IJAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 9665061 UPIRTYMMWKDGOZ-IBGZPJMESA-N 443.576 4.916 0 40 IJAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2nc3ccccc3s2)cs1 10218323 DQLRZFLGTPTDDV-UHFFFAOYSA-N 443.575 4.612 0 40 IJAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(CC)CC)cc1 11614760 GDJPBVQQMKJPLA-XMMPIXPASA-N 448.563 4.777 0 40 IJAB Cc1nc(C(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)nn1-c1ccc(Cl)cc1 12507292 COCTZYBLOHEUAQ-GFCCVEGCSA-N 444.873 4.507 0 40 IJAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21 12562314 IIWMMWIXNWTAQR-NSHDSACASA-N 425.838 4.707 0 40 IJAB CC(=O)c1ccc(OCCCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 12598858 FQCLNJPSLDWOJD-VWLOTQADSA-N 425.525 4.723 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 12643279 KUVCKLNWYNEHGS-GKIRDALASA-N 448.658 4.575 0 40 IJAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(C)n1C 13112268 HMBSGKPSURVZTJ-UHFFFAOYSA-N 430.961 4.776 0 40 IJAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)C1 13112595 OEHHBFCZZKDJEX-IYBDPMFKSA-N 441.988 4.579 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 13118232 LXLDJVXFYZOQHG-AWEZNQCLSA-N 438.937 4.526 0 40 IJAB Clc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1 13496276 BHKMUSQZRRNSCL-XMMPIXPASA-N 429.955 4.717 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13501137 TXOXHMMNOKDECT-QFIPXVFZSA-N 436.604 4.864 0 40 IJAB O=C(/C=C/c1ccccc1)N(Cc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 13511341 FXGDWSJGXKQLEQ-NTCAYCPXSA-N 429.907 4.819 0 40 IJAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 13685352 BKGMVHQYSCKWCW-GOSISDBHSA-N 425.488 4.571 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 13842693 AOBUVOVEJMJMKN-UHFFFAOYSA-N 440.569 4.740 0 40 IJAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1Cl 14154490 JLSFOANMKDWUBX-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccccc1[C@H](CNC(=O)c1ccc(C2SCCS2)cc1)N1CCCC1 15690823 AVJWORPIUQSXIM-FQEVSTJZSA-N 428.623 4.741 0 40 IJAB Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3csc(Cc4ccccc4)n3)CC1)O2 19218299 JEKUMUJGOOBESZ-UHFFFAOYSA-N 432.545 4.683 0 40 IJAB CCn1cc([C@@H](NC(=O)c2ccc(OC)c(OC)c2)c2ccc(F)cc2)c2ccncc21 19524837 YDLGWSYZDVZRLT-DEOSSOPVSA-N 433.483 4.732 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CCN(C(=O)[C@@H]3CC=CCC3)C2)cc1 19579769 SFAXTMSGJAULHQ-LXFBAYGMSA-N 446.591 4.568 0 40 IJAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 19694453 WOAISTCNAIICNT-QFIPXVFZSA-N 436.506 4.784 0 40 IJAB Fc1ccc(OCCc2cc([C@@H]3CCCN3Cc3ccc4nccnc4c3)n[nH]2)cc1F 19695867 RMKDOABBZQPXSX-DEOSSOPVSA-N 435.478 4.590 0 40 IJAB COc1ccccc1C(=O)N1CCC(Cc2ccc(-c3cccc(C)c3)cc2)(C(N)=O)CC1 19700524 SDVKFYRGCKKYKJ-UHFFFAOYSA-N 442.559 4.621 0 40 IJAB COc1c(Cl)cc(C(=O)O)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 20144786 IVZVIMHVODDCBU-UHFFFAOYSA-N 442.693 4.605 0 40 IJAB Cc1ccc(NC(=O)CCc2nc(CSc3nnc(-c4cccc(C)c4)o3)no2)cc1 21721642 DQVRJWDFFSRXRN-UHFFFAOYSA-N 435.509 4.600 0 40 IJAB Cc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)n3c2nc2ccccc23)cc1 23382087 RTALGDVRIZNABG-QFIPXVFZSA-N 428.467 4.601 0 40 IJAB CCOC(=O)c1ccoc1CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1 23483413 BKMQALFEQXZTLJ-CYBMUJFWSA-N 434.949 4.605 0 40 IJAB O=C(Nc1cccc(NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1)c1cccs1 24029016 XICZZZBWLLUFBB-KRWDZBQOSA-N 448.548 4.883 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCCSc3ccccc32)cc1 24550258 LLWHPUAWRSQWBQ-UHFFFAOYSA-N 427.529 4.837 0 40 IJAB COc1ccc([C@H](CNC(=O)CCCc2nc3ccccc3s2)N2CCCCC2)cc1 27667885 VXVKFIFORVRWBZ-QFIPXVFZSA-N 437.609 4.971 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2ccccc2Br)N2CCCCCC2)cc1 27795749 KASVZHWPEGYXDA-OAQYLSRUSA-N 431.374 4.805 0 40 IJAB biogenic C[C@H](C(=O)Nc1ccc(Br)cc1C(F)(F)F)n1cc(Br)cn1 28224313 VUALBPFFSKCSSW-SSDOTTSWSA-N 441.045 4.627 0 40 IJAB Cc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCCC4=O)cc3)c2C(F)(F)F)cc1 29597417 MUOWJAPBFWZZEU-UHFFFAOYSA-N 428.414 4.579 0 40 IJAB O=C1Nc2ccc(Cl)cc2[C@@]12CC(O)=Nc1c2cnn1-c1ccc(C(F)(F)F)cc1 32072070 PUZCHINMKOZNHG-LJQANCHMSA-N 432.789 4.774 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccccc3F)cc2c1 35288985 UNCRNGYJPDRWEY-UHFFFAOYSA-N 435.455 4.893 0 40 IJAB CCOc1ccc(-c2csc(-c3cc(NC(=O)COc4ccc(C)cc4)n(C)n3)n2)cc1 35683064 CIULLAGBVLDCAI-UHFFFAOYSA-N 448.548 4.935 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 35833164 GXKIREHZUOTFOE-VXNXHJTFSA-N 446.478 4.666 0 40 IJAB Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1Cl)Cc1ccccc1Cl 36396295 NVQSHCQXLYHPOI-UHFFFAOYSA-N 425.337 4.989 0 40 IJAB C[C@@H](Nc1nc(-c2ccncc2)nc2ccccc12)[C@@H](O)c1ccc(Br)cc1 58545276 QIXALUGVHRCDFW-JLTOFOAXSA-N 435.325 4.988 0 40 IJAB Cn1cnnc1Sc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1 59431844 QQBISFUXXDCOBN-UHFFFAOYSA-N 445.339 4.945 0 40 IJAB COC(=O)c1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)cc1 64471957 BAFADNZCJLNKLO-UHFFFAOYSA-N 441.940 4.607 0 40 IJAB CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@@H](c1ccc(Cl)cc1)N2 65298520 JPDLDFDUXMGOCN-IBGZPJMESA-N 427.932 4.518 0 40 IJAB biogenic CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)CCn2nc(C)c(C)c2C)n1 72390651 NHMFBSQZJQGUPM-QHCPKHFHSA-N 446.599 4.757 0 40 IJAB COc1ccccc1/C=C/CN1CCC([C@@H](NC(=O)C(C)(C)C)c2nccs2)CC1 72394582 JEDJELNSNISQOV-WFNSPDMASA-N 427.614 4.781 0 40 IJAB Cc1cc(C)nc(NNC(=O)c2ccc(Oc3ccc(Br)cc3)c(F)c2)n1 84114528 FSBYEBIFXVWGSX-UHFFFAOYSA-N 431.265 4.544 0 40 IJAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(CC[C@H](O)c2ccccc2)cc1 95348893 WVAJXSAWWUEJHI-JTHBVZDNSA-N 432.545 4.794 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3ccccn3)CC2)on1 100743880 RHDWAHNPCUTIHI-HDICACEKSA-N 433.556 4.836 0 40 IJAB OCCCc1nc2n(n1)[C@@H](c1cccc(Br)c1)C=C(c1ccc(Cl)cc1)N2 100869035 BWGNMGOCYBOTSU-GOSISDBHSA-N 445.748 4.675 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(F)c4)[C@H]3C2=O)cc1 101224224 WMNHFELYSHGHNV-SMIHKQSGSA-N 446.478 4.666 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NC(C(C)C)C(C)C)cc2)S(C)(=O)=O)c1 113964279 RVDPBNBKAMRQQM-UHFFFAOYSA-N 430.614 4.680 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 213714633 SHXATOZDQOSJAV-SFHVURJKSA-N 442.968 4.721 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(C)cc1 222636128 OGCNNZGKIWMJEQ-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 223063638 KWECTSYNNYYGFF-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223086743 CPWZWASXOPKLDV-DNQXCXABSA-N 442.625 4.686 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223106535 ZSCFEMGVQHUZLN-KRWDZBQOSA-N 443.758 4.579 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(Cl)cc2Cl)cc1 223226778 FCTLZMPPXFZUOF-NDENLUEZSA-N 445.302 4.682 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 223655378 XCYPYHLXULLYOG-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 223667336 ZYHDDOXOCYGNPA-RTWAWAEBSA-N 441.940 4.531 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 223785844 ALYKGXLFABXJSV-DNQXCXABSA-N 441.560 4.843 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1 224040890 GSHLLBKIIIUCJX-UHFFFAOYSA-N 438.549 4.873 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3cc(C)ccc3C)c2)cc1 224044680 GXFMAYSJRWDTOY-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCc2ccc(Cl)cc2)c1 224109649 MWEYCZAIGPNGOS-UHFFFAOYSA-N 442.968 4.528 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2C)cc1 224211822 FURBQHLLAPLBDI-XMMPIXPASA-N 448.588 4.936 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224493042 SRXIOTZWEHCJPD-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CCOC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224704208 DHHJFGDEHPRSJK-UHFFFAOYSA-N 445.924 4.891 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)N[C@@H](C)CC)cc1 225197575 YVGZDBDPZIYQDJ-ZWKOTPCHSA-N 430.976 4.613 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(F)cc1 225216879 KVSBWWVNVCGKPT-QHCPKHFHSA-N 444.522 4.600 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 225569424 WDDFQDDKPSQZAY-SFHVURJKSA-N 433.017 4.905 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 225850701 HPWYPXOQSZSMKW-MIDMBNTASA-N 434.561 4.720 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(=O)NC(C)C)CCN(C(=O)[C@@H]4C[C@H]4C)CC3)cc2)c1 257210885 BWNVORSMKWOWJO-PXDATVDWSA-N 432.608 4.994 0 40 IJAB CN(CC(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1)Cc1ccc(F)cc1 257239891 HRGJRAHKKPSPGV-QHCPKHFHSA-N 439.506 4.729 0 40 IJAB CC(C)CCC(=O)N1CCC[C@@]2(CO[C@@H]3c4ccccc4O[C@](C)(CCC(=O)O)[C@H]3C2)C1 257264309 LTVMWMRITKWBIT-CCOBIDFTSA-N 443.584 4.825 0 40 IJAB CCOc1ccc(CN2CCC[C@@H](c3cc(Nc4nccs4)cc(C)n3)C2)cc1CO 257323330 WJSFLGLHUGIOFO-LJQANCHMSA-N 438.597 4.861 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1NC(=O)c1ccccc1F 408557090 KXJMGYZFDHYTNQ-UHFFFAOYSA-N 442.512 4.894 0 40 IJAB COc1cccc(C(=O)[C@@H](CC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408679459 FFEWXXCQWHODCC-XMMPIXPASA-N 436.529 4.610 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccccc1F 409222491 XIUJPAOOPVJXFL-KGENOOAVSA-N 445.512 4.876 0 40 IJAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1C 409358275 DMXMTQCUZLJMLW-UHFFFAOYSA-N 430.574 4.910 0 40 IJAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(OC)cc2)cc1 843533 VZADEPCNSULOFT-LOSJGSFVSA-N 438.487 4.508 0 40 IJAB COc1ccc(NC(=O)c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)c2ncccc12 1365206 PZEMDOCELDXINW-UHFFFAOYSA-N 429.402 4.681 0 40 IJAB Cc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3-c3cc(Br)ccc32)cc1 1723101 ZOVLLBZIHDZBJQ-UHFFFAOYSA-N 442.334 4.816 0 40 IJAB CC(C)c1nc2sc3c(SCC(=O)N4CCCCC4)ncnc3c2c2c1CCC2 2401378 CRFNNYPKZRXCHI-UHFFFAOYSA-N 426.611 4.956 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(NC(C)=O)cc2)cc1 3286987 HUVMVHFGPLPFQE-UHFFFAOYSA-N 449.532 4.637 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1 3401838 MQNUBDXVKNCDIA-OAQYLSRUSA-N 435.321 4.655 0 40 IJAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)ccc1OC(F)F 3429534 XUECACIPDGUCMI-XVNBXDOJSA-N 446.233 4.799 0 40 IJAB CCCCOc1ccc(C(=O)N(c2ccc(C(C)C)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 5081751 IDLUCZLAOAOQDF-QFIPXVFZSA-N 427.566 4.946 0 40 IJAB O=C1S/C(=C/C=C/c2ccccc2)C(=O)N1CCC(=O)N1CCCC[C@H]1c1cccnc1 9216229 OIWRLAIBPZVXIZ-JROAWJKBSA-N 447.560 4.818 0 40 IJAB biogenic CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cccc(Cl)c1C)S2 9239648 FIAKFFQYMASSEC-VQTJNVASSA-N 441.988 4.899 0 40 IJAB O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nnc(NC[C@@H]2CCCO2)s1 9836699 CDCAULLQFCICIS-HNNXBMFYSA-N 436.562 4.789 0 40 IJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 10333340 FWTVVJKDDUQTBJ-UHFFFAOYSA-N 428.598 4.730 0 40 IJAB Cc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1NS(C)(=O)=O 10333516 CWYIHTVXEVFSOE-UHFFFAOYSA-N 442.924 4.503 0 40 IJAB C[C@@H](c1ccccc1)n1c(SCC(=O)N(C)Cc2ccccc2)nc2ccccc2c1=O 11499483 JPKGYUCLSOQPBN-IBGZPJMESA-N 443.572 4.757 0 40 IJAB CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)c2cc3c(s2)CCCCC3)CC1 11842562 WQTVUWDMWJXVPJ-IBGZPJMESA-N 433.614 4.762 0 40 IJAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CCCc2ccccc2)n1 11855638 SHMSSRJPRPUURY-UHFFFAOYSA-N 447.564 4.769 0 40 IJAB CC(C)(C)OC(=O)N[C@@H](C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1 11865708 KAARAVYFLXFJOW-JOCHJYFZSA-N 449.503 4.843 0 40 IJAB COc1ccc([C@H](CNC(=O)c2ccc(Br)cc2)N2CCCCCC2)cc1 11916613 OUBGVPUXEYDWDI-NRFANRHFSA-N 431.374 4.805 0 40 IJAB biogenic CC(C)C(=O)N1CCCc2cc(-c3csc(NC(=O)c4ccc5c(c4)OCO5)n3)ccc21 12220059 QPJMMKOUDQQQRH-UHFFFAOYSA-N 449.532 4.726 0 40 IJAB COc1cc(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)nc(C)n1 12226158 VUVPFACHOULIEX-UHFFFAOYSA-N 426.542 4.770 0 40 IJAB COc1ccc(C2=NN(C(=O)c3ccccc3F)[C@@H](c3ccc4nccnc4c3)C2)cc1 12420886 RPEACMNWVCLGBD-XMMPIXPASA-N 426.451 4.769 0 40 IJAB O=C(COC(=O)c1ccco1)c1ccc(-n2nncc2-c2cccc(C(F)(F)F)c2)cc1 12998143 ALTNIQDFDHQNEQ-UHFFFAOYSA-N 441.365 4.586 0 40 IJAB CCOCCCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13498214 IFNUDJRBOCRIOB-DEOSSOPVSA-N 442.625 4.654 0 40 IJAB COc1ccc2c(c1)c(C(=O)CSc1nnc3c(n1)[C@]1(C)CC[C@H]3C1(C)C)c(C)n2C 13566617 LHWWAVHDBGOSHI-GYCJOSAFSA-N 436.581 4.830 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 14154196 ISDUNWFGVSHXDW-UHFFFAOYSA-N 442.924 4.904 0 40 IJAB O=C(NCCSCc1ccccc1)C1CCN(C(=O)c2cccc3ccccc23)CC1 16699231 RREFERZSHUNJCW-UHFFFAOYSA-N 432.589 4.742 0 40 IJAB O=C(c1ccccc1F)N1CCc2nc(-c3cccnc3)nc(Nc3ccc(F)cc3)c2C1 19347639 SIJMEPYWUFHFDG-UHFFFAOYSA-N 443.457 4.759 0 40 IJAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)CC2CCCCC2)C1 19528882 HULPUPFNNRBNNC-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB COCC(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(-c3ccc(F)cc3)cc2)C1 19592992 ARSCLKAEHBOKHS-YIXXDRMTSA-N 447.554 4.604 0 40 IJAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2cc(C)cc(C)c2)cc1 19646295 OMKBUOJKXUNPLW-UHFFFAOYSA-N 447.560 4.597 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2NC(=S)Nc2ccc(Cl)cc2)cc1 19897562 PVYMDXOKKPAGNA-UHFFFAOYSA-N 436.924 4.666 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(F)cc2F)S1(=O)=O 20063531 WRZDICBVYANBBB-UHFFFAOYSA-N 440.471 4.533 0 40 IJAB COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc5ccccc5c4)CC3)cs2)cc1 23460591 CLWNQIINLYNGMV-UHFFFAOYSA-N 443.572 4.930 0 40 IJAB Fc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1 23983607 BOBMTTOUGGMRTB-UHFFFAOYSA-N 434.540 4.942 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1 24606223 BDNGMCAWWSRWFW-UHFFFAOYSA-N 442.562 4.580 0 40 IJAB CCOc1ccc(-n2c(SCCN3CCOC3=O)nnc2-c2ccccc2Cl)cc1 24716183 CXWFIZRHUUBNKF-UHFFFAOYSA-N 444.944 4.531 0 40 IJAB O=C(CCSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccccc1F 24834967 QCZWWIBGYPQHGI-UHFFFAOYSA-N 433.512 4.648 0 40 IJAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(C3CC3)n2Cc2ccco2)cc1 25054608 XZQCNNIICSOMPM-OAHLLOKOSA-N 438.553 4.755 0 40 IJAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1 27792912 NPPOMKNTTNKSFT-LJQANCHMSA-N 439.537 4.547 0 40 IJAB Cc1cc(O[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(SC(C)C)n1 27986139 BXYBXBNDPCSIQP-HNNXBMFYSA-N 434.776 4.791 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccncc2)c1 28047335 NJHDDRMRDOUBJB-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1nc(-c2cccnc2)cs1 29252393 KCULRUJSVZYQAC-UHFFFAOYSA-N 438.734 4.947 0 40 IJAB Cc1nc(COc2ccc(/C=C/C(=O)N3CCN(C)C[C@@H]3c3ccccc3)cc2)cs1 30030620 HSPQIWDXEHBTMZ-XOJVXBCLSA-N 433.577 4.559 0 40 IJAB O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 32127023 XCNUEQSPWWWHIX-UHFFFAOYSA-N 426.881 4.988 0 40 IJAB Cc1ccc(C(=O)Nc2nc(-c3ccc(C(C)C)cc3)cs2)cc1NS(C)(=O)=O 32760051 UDWIPVZBTYVCPV-UHFFFAOYSA-N 429.567 4.866 0 40 IJAB CCOc1ccccc1NC(=O)COc1ccc(-c2noc(-c3ccccc3)n2)cc1OC 33013070 UPBWMLRASIAYHK-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB O=C(c1cnn(-c2ccc(Cl)cc2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 46899478 SIVWYCIEQKMLQU-UHFFFAOYSA-N 434.849 4.507 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)c1ccc(I)cc1 48194314 MZIXQKBFNDKLCV-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB CC(C)Cc1nnc(NC(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)o1 58330349 QGUNAACGGRMJIY-UHFFFAOYSA-N 443.529 4.810 0 40 IJAB O=C(Nc1cccc(Cn2cccn2)c1)N1CCC[C@@H](c2nc(-c3ccccc3)c[nH]2)C1 72314294 NZOVWYPMWAEMJJ-OAQYLSRUSA-N 426.524 4.733 0 40 IJAB COc1cccc2c1O[C@@]1(C)C[C@H]2N(C(=O)c2ccco2)C(=S)N1c1ccc(F)cc1 100033582 AQNDFPLIDGOEOB-HXOBKFHXSA-N 438.480 4.915 0 40 IJAB C[C@H](NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)[C@@H]1C[C@H]2CC[C@H]1C2 102229173 PSFLNNUOWBILTI-DNUAJFIVSA-N 425.529 4.817 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 102739956 SMQPALBQOAGWGP-TZRRMPRUSA-N 428.488 4.527 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220433189 GLBOBXBOINQRPE-CYBMUJFWSA-N 429.369 4.910 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 222500433 QARSCPNOWBEECG-AUSIDOKSSA-N 442.625 4.818 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 222728425 ACWITWVVLUNYBG-HNNXBMFYSA-N 437.367 4.659 0 40 IJAB C[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCCC2 222992543 MEDZFBCWVGKVJG-LJQANCHMSA-N 448.588 4.882 0 40 IJAB Cc1ccccc1CSCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 223074194 WCUPGAWBHQYGQQ-JWGURIENSA-N 436.602 4.877 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)c(C)c1 223439982 KKQCPJKOEFPWHF-SANMLTNESA-N 446.566 4.761 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1 223959728 LYQIAMCHAKZNAV-RBUKOAKNSA-N 428.970 4.932 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 224017800 QGBHELUUMWZZBU-DEOSSOPVSA-N 440.584 4.578 0 40 IJAB Cc1ccc(CCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224032488 OSDLNBYNQUXARV-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 224238929 OICWAYHKGATJHK-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB CCOc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 224298507 JOPZRKOXNOOVOW-NKFKGCMQSA-N 448.588 4.975 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 224437516 WVVYNMWFCPRTMQ-LJQANCHMSA-N 436.577 4.706 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 224590779 FCXHKNKTJRVAGR-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225488370 NVKKSXGARMLIEJ-AVRDEDQJSA-N 430.589 4.781 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 225692768 LPBFSGLPFGSOLC-LJQANCHMSA-N 428.548 4.517 0 40 IJAB COc1ccc(-c2ncc(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)c(C)n2)cc1 226096163 RVTUORPEYQTKHJ-UHFFFAOYSA-N 443.507 4.810 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C/c1ccccc1 254404092 XXNBSYYTILMRIP-SOPJAHDPSA-N 425.513 4.746 0 40 IJAB Cc1ccc2oc(C(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnc(C)cn5)o4)CC3)cc2c1 257289613 PZKVSYZCUPBQJI-QAQDUYKDSA-N 431.496 4.593 0 40 IJAB O=C(c1cccc(Oc2ncccn2)c1)N1[C@H]2CC[C@H]1CC(Cc1ccnc3[nH]ccc13)C2 257301289 RXUHZTKUOMGFFA-SFTDATJTSA-N 439.519 4.771 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)Cc3cc(F)ccc3F)CC2)on1 257324378 WOLGWXSGJPSZIM-QAQDUYKDSA-N 440.494 4.659 0 40 IJAB CCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(C)c(Cl)c2)n1 408692123 DWXVRRFCOOAUAB-UHFFFAOYSA-N 433.737 4.798 0 40 IJAB CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(Cl)c1OCc1cccc(F)c1 409006439 JNGZLOUVTMFKNY-YVLHZVERSA-N 434.920 4.534 0 40 IJAB Cc1nc(S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)O)n[nH]1 409196034 YHYZEXFJFNLUDR-YVLHZVERSA-N 446.326 4.672 0 40 IJAB C[C@]12CO[C@]3([C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)O)C[C@H]1CC[C@]23C 583929823 LPOKYXFDISXUIB-USSRKVAOSA-N 447.531 4.574 0 40 IJAB CC(=O)Nc1ccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 642451327 OKFTXACBKCZQAE-INIZCTEOSA-N 435.524 4.837 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570734 QFUBHYXXJXMSDA-UHFFFAOYSA-N 441.955 4.911 0 40 IJAB CCN1CCN(Cc2ccccc2C)CCOc2ccccc2Oc2ncccc2C1=O 643571926 QUZQCZPXIVRZCH-UHFFFAOYSA-N 431.536 4.539 0 40 IJAB O=C(c1cccc2[nH]ccc12)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643573943 SFHZGFMILVRVPF-UHFFFAOYSA-N 446.547 4.739 0 40 IJAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)cc2c1 644919 NZUZWIIVPRUDEP-OAQYLSRUSA-N 443.956 4.706 0 40 IJAB Cc1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)ccc1I 705671 VZISSNQQVZGWKH-UHFFFAOYSA-N 439.252 4.652 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)[C@H](OC(C)=O)c1ccccc1 719617 ZUFJYPJJIHNMER-LJQANCHMSA-N 427.478 4.736 0 40 IJAB O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 880225 WVYZODQWJJHQFK-UHFFFAOYSA-N 441.487 4.534 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 997738 PSHNNPOXZYOMBJ-JTQLQIEISA-N 429.929 4.841 0 40 IJAB aggregator Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1224207 STGZFTSUYOCAOL-HXUWFJFHSA-N 441.984 4.868 0 40 IJAB CCc1ccc(NC(=S)N2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1 1350024 IOCWRHSZGQOEFR-UHFFFAOYSA-N 438.622 4.900 0 40 IJAB Cc1ccc(-n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1 2435246 HABDKFHYNVLALI-UHFFFAOYSA-N 428.517 4.606 0 40 IJAB Cc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1 2447261 JHNRUVFPNYKYGQ-UHFFFAOYSA-N 429.534 4.674 0 40 IJAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3N2)cc1 2474729 UIKVPBDBBLSDHO-VQIMIIECSA-N 444.413 4.833 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2[C@H]2CCCC[C@H]2C)cc1 2626010 PNGBBZIFEPMSRD-KDOFPFPSSA-N 441.557 4.732 0 40 IJAB Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(OC(F)F)cc1 2663162 MEYUTFILVWEIIC-UHFFFAOYSA-N 431.493 4.676 0 40 IJAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1ccc(Br)cc1F 3368909 HOWVETDYFSGDCZ-UHFFFAOYSA-N 445.075 4.856 0 40 IJAB COc1cc2c(cc1NC(=O)CSc1nnnn1-c1ccc(C)cc1)oc1ccccc12 3498572 GOWUCXZOJUSSHH-UHFFFAOYSA-N 445.504 4.610 0 40 IJAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 8717688 NPELZOQXQVLAGO-IBGZPJMESA-N 430.321 4.554 0 40 IJAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1 8845302 RMSOXBTYIBCEIL-UQBPGWFLSA-N 447.535 4.685 0 40 IJAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(C)c4)ccc3o2)cc1OC 8903975 YVKZXXDTQZHHBF-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nncn1-c1ccccc1 9207253 IZTQITMHERJUDB-UHFFFAOYSA-N 438.940 4.931 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cccc2ccccc12 9308203 LTYLUNLADAHSEI-UHFFFAOYSA-N 441.516 4.865 0 40 IJAB CSc1nc2ccc(NC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)cc2s1 9506960 KFWKXNUNJAEHGD-UHFFFAOYSA-N 426.567 4.901 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1 9571325 CQPMSDQPTCIKCT-UHFFFAOYSA-N 446.551 4.714 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccc(C)cc1 10233159 MPLLBDDNSZJYQV-XMMPIXPASA-N 432.564 4.995 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2ccc(C)s2)NC(=S)N1c1ccc(F)cc1 11561428 RYFHTNFDACAZES-IBGZPJMESA-N 442.541 4.841 0 40 IJAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4cccc(C(F)(F)F)c4)c3)cn2n1 11693523 KSWMIGYFKGZYGL-UHFFFAOYSA-N 430.361 4.815 0 40 IJAB COc1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(Br)cc2s1 12140954 CUQQYKQITZVIQV-UHFFFAOYSA-N 448.386 4.666 0 40 IJAB CC(C)(C(=O)N1CCC(c2nc3ccccc3cc2C(N)=O)CC1)c1ccc(Cl)cc1 12219984 GAXZSBCWOBMXBZ-UHFFFAOYSA-N 435.955 4.671 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(-c2ccc(C)cc2)n[nH]1 12525365 PYFAKRFVKYEONN-UHFFFAOYSA-N 431.323 4.793 0 40 IJAB O=C(Nc1ccccc1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710855 WXXWVVGYOORMDG-UHFFFAOYSA-N 433.489 4.553 0 40 IJAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)cc1 12873698 VMKBRPBATWCYII-JOCHJYFZSA-N 440.613 4.846 0 40 IJAB CC[C@H](C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 13513617 YRVXRAVSMWKHJD-WMZOPIPTSA-N 434.989 4.893 0 40 IJAB COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 13936083 OVYPOPOEOBWOLC-UHFFFAOYSA-N 447.969 4.958 0 40 IJAB CCOc1cc2c(cc1CN(Cc1cccnc1)C1CC(C)(C)NC(C)(C)C1)OCO2 13992667 AGWWEIMOJCGDOD-UHFFFAOYSA-N 425.573 4.520 0 40 IJAB Cc1ccc(/C=C/c2nc(=S)n(CN(Cc3nnc(-c4ccccc4)o3)C(C)C)[nH]2)o1 14189847 JCMPJHRVRDBVGW-VAWYXSNFSA-N 436.541 4.931 0 40 IJAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@@H](CC)CO)c2c1C 14254851 NPOIVVULESAFID-AWEZNQCLSA-N 431.583 4.652 0 40 IJAB O=C(CCc1csc(NC(=O)Nc2ccccc2)n1)NCCc1c[nH]c2ccccc12 16848951 BIPMCKGGBDMKJQ-UHFFFAOYSA-N 433.537 4.560 0 40 IJAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccc(Br)cc1 17097869 UUGGKDWNAAKATA-UHFFFAOYSA-N 432.387 4.562 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19331949 PUFMBDABYQDWPO-OAQYLSRUSA-N 439.494 4.760 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cc(C(C)C)on4)CC3)noc2n1 19522077 BEESRXFCDLVEOP-UHFFFAOYSA-N 436.434 4.935 0 40 IJAB Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1 19639248 JVCOLLWTARTTBW-LLVKDONJSA-N 443.832 4.522 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1-c1ccccc1 23221950 ZHZLJLJWMMCRGN-UHFFFAOYSA-N 430.464 4.867 0 40 IJAB Cc1nc2c(cc(OS(=O)(=O)c3ccc4oc(=O)ccc4c3)c3ccsc32)s1 25672038 ALDYGHWIHURUMN-UHFFFAOYSA-N 429.500 4.694 0 40 IJAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCSc2ccccc21 26128939 ZCCHTHVKLYJXOL-UHFFFAOYSA-N 433.942 4.533 0 40 IJAB Cc1c(Br)c(C(=O)Nc2ccc(Br)cc2C(F)(F)F)nn1C 28304229 OAXNLOPRWXVYHH-UHFFFAOYSA-N 441.045 4.525 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 30872720 BCRRWICEAQMGLF-UHFFFAOYSA-N 433.382 4.510 0 40 IJAB CCc1c(C)sc2c1c1nc(-c3ccncc3)nn1c(=O)n2Cc1ccccc1Cl 31818709 HWAOVVAEQMFDHS-UHFFFAOYSA-N 435.940 4.740 0 40 IJAB O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(-c2cn3ccccc3n2)cc1 32115760 WMJQYEVQAIYPII-UHFFFAOYSA-N 436.924 4.547 0 40 IJAB CN(C)C(=O)c1ccc(CNC(=O)c2ccccc2CSc2nc3ccccc3o2)cc1 32907010 MTGPEUGYRSPAIB-UHFFFAOYSA-N 445.544 4.752 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 33004218 BHOOZUTZTQWULT-OAQYLSRUSA-N 446.595 4.822 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccccc2OCc2nc(-c3ccccc3)no2)cc1 33012852 CKWSRFFIPBGOTD-UHFFFAOYSA-N 428.448 4.526 0 40 IJAB COc1ccc(NC(=O)c2ccccc2OCc2nc(-c3ccccc3)no2)c(OC)c1 33012854 CTICCXQHNSASLT-UHFFFAOYSA-N 431.448 4.585 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC(C(=O)NCc2ccccc2Cl)CC1 33088351 NDJWQASZZJHCAM-UHFFFAOYSA-N 438.959 4.605 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)c1 33366979 ULYBUBRBRXSAAZ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1Cl 33628143 BEYUTWPTXHADKO-LZYBPNLTSA-N 437.304 4.677 0 40 IJAB CC(C)c1ccc(NC(=O)CSC2=NN(C)CC(Oc3ccc(Cl)cc3)=N2)cc1 57401445 FYXRTQFPZGZLCZ-UHFFFAOYSA-N 430.961 4.829 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 101080113 FCVOJQGHGGDHIQ-UPRAQXHNSA-N 442.309 4.594 0 40 IJAB COc1ccc([C@H]2C3=C(O)C[C@H](c4ccccc4C)CC3=Nc3ncnn32)c(OC)c1OC 102674854 JHZXHPQSFUGVKS-QRQCRPRQSA-N 446.507 4.678 0 40 IJAB COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(O)=C32)c(OC)c1 102736146 HEFZQNHGJHJKDW-ASSNKEHSSA-N 436.443 4.855 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1C 107871683 ZOABWVCMXVVCQO-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(-c3csc(Nc4cccnc4)n3)cc2)cc1 208006061 ZQIMJAKUUVARRI-UHFFFAOYSA-N 438.534 4.758 0 40 IJAB CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 222797203 LUFCAENPPUAXPY-RBUKOAKNSA-N 427.371 4.627 0 40 IJAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)o2)cc1 222946571 KZVKNQNFNCKXKX-FGZHOGPDSA-N 435.549 4.757 0 40 IJAB CC[C@@H](NS(=O)(=O)c1cc(Br)ccc1OC)c1ccc2c(c1)CCCC2 223139027 ALYGXOAGXAIRLV-GOSISDBHSA-N 438.387 4.766 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223506140 UCGXLGQJXGKWMR-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCC2)N1c1ccc2c(c1)OCO2 224008560 JLHBIVPNDYMIKJ-DHIUTWEWSA-N 432.549 4.904 0 40 IJAB C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(F)cc1 224033614 RIXSKRSRTASURL-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 224177732 ZSSWJKPLWRBKTM-DHIUTWEWSA-N 440.528 4.748 0 40 IJAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1C 224265501 QWGNXDKRKKKCHC-RPWUZVMVSA-N 434.609 4.940 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3c4ccccc4C[C@@H]3C)cc2)S(C)(=O)=O)c1 224405538 KHKGSNSAHNUDBM-FQEVSTJZSA-N 448.588 4.861 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(C(C)C)cc2)cc1N(C)S(=O)(=O)c1ccccc1 224504521 SBIGWZAYLRAJEC-UHFFFAOYSA-N 436.577 4.874 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 224667769 XSRYSLXQFPJBCQ-INIZCTEOSA-N 437.367 4.624 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224686841 BMVMBOMSGDXSRF-QGZVFWFLSA-N 431.374 4.519 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1cccc(Cl)c1 225175053 KAKDVPPNFGRLOD-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 225193045 UFFRGUCGDKTJLE-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225456661 PRRKSGYVGKXHNO-IRXDYDNUSA-N 435.395 4.910 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 225573968 VKOZSTAFLSDJGP-CQSZACIVSA-N 425.331 4.617 0 40 IJAB Cc1c(Br)cc(-c2nn3c(C(F)(F)F)nnc3s2)cc1Br 226293779 BHFKOVHGKWQYNB-UHFFFAOYSA-N 442.058 4.705 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCCCN3Cc3cccc(C)c3)nn2c1C 257220715 DLVPLQNSWVXWNT-RUZDIDTESA-N 447.627 4.841 0 40 IJAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 260935014 OADVXGBVBFAPTE-HXUWFJFHSA-N 448.588 4.556 0 40 IJAB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C)cc2)C1=O 409209035 FGRXPBLOLQLIIT-STZFKDTASA-N 438.549 4.527 0 40 IJAB C[C@]12Cc3cc4c(O)nc(S)nc4nc3C[C@@H]1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 1547206367 NPVNXBYSVOVVTE-XCJFVDLCSA-N 439.625 4.728 0 40 IJAB Cc1nc(N[C@H](CO)[C@@H](O)c2ccc(Cl)cc2)c2c(-c3ccccc3)csc2n1 1651281168 YMNGTKSFHUCPGO-QUCCMNQESA-N 425.941 4.827 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 640219 JRGFFCDWDIVQGO-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 874674 UQKLDDWQYVRKIN-OAQYLSRUSA-N 439.556 4.662 0 40 IJAB O=C(O)CSc1nnc(COc2cccc3ccccc23)n1-c1cccc(Cl)c1 924675 OMPSLNOKLFWFFG-UHFFFAOYSA-N 425.897 4.830 0 40 IJAB O=S(=O)(c1cccc(Cl)c1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363586 BPHQYMNHRIMNFD-CQSZACIVSA-N 438.336 4.612 0 40 IJAB Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CCC1=CCCCC1 2411972 MIZMMGDEOFDXSS-UHFFFAOYSA-N 438.578 4.952 0 40 IJAB O=C(COC(=O)CCCSc1nc2ccccc2s1)NCc1ccccc1Cl 2635013 URQYKCSUBMXEJP-UHFFFAOYSA-N 434.970 4.682 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3ccccc3n2)o1 2744094 AKHQHFCKGBZSEK-UHFFFAOYSA-N 441.487 4.528 0 40 IJAB O=C1OC(c2cc(Cl)ccc2Cl)=N/C1=C\c1ccccc1I 2807294 FKYSYBJVLGBXPD-AUWJEWJLSA-N 444.055 4.943 0 40 IJAB COc1cc2ccccc2cc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3241215 XFAAZEXEVVEFEL-UHFFFAOYSA-N 425.484 4.911 0 40 IJAB CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1 6078374 ZWYNCTKGIRNAET-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB COc1cc(N[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc(OC)c1OC 8685445 YCFAVEFIPXYTNW-HSZRJFAPSA-N 434.492 4.707 0 40 IJAB CC(C)n1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 8705190 JDBMPWZSZYKFBB-QGZVFWFLSA-N 435.593 4.826 0 40 IJAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(Cl)c4)s3)CC2=O)cc1C 9199445 TVEUZTCXWHCEPC-HNNXBMFYSA-N 426.929 4.581 0 40 IJAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(CCCN(C)C)c(=N)c32)cc1 9348311 TVZWPPUCJIAREL-QHCPKHFHSA-N 440.547 4.762 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1 9365012 XCXAHGFIJTXHBN-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(Cl)cc1Cl 9413248 JSNCQQLYGPOXLD-UHFFFAOYSA-N 437.377 4.839 0 40 IJAB Cc1ccc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c(C)c1 9554046 XMTZXFJJKWDYDN-JLPGSUDCSA-N 442.540 4.532 0 40 IJAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NCc2ccco2)s1 9863475 XZUZEDZWKGHMKB-LBPRGKRZSA-N 445.595 4.665 0 40 IJAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)C(c1ccccc1)c1ccccc1 10119906 CJPIDDYFIHYCQF-UHFFFAOYSA-N 441.516 4.632 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)C1(c2ccc(Br)cc2)CCCC1 12774966 UHZLVLGWUDEGMW-UHFFFAOYSA-N 431.330 4.867 0 40 IJAB Cc1oc2cc(OCC(=O)NCc3ccccc3F)ccc2c(=O)c1Oc1ccccc1 12802290 YKNMPSGSOLEESP-UHFFFAOYSA-N 433.435 4.728 0 40 IJAB Cn1nc(CC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccccc2c1=O 12809620 QREXSLSSOLLTRB-UHFFFAOYSA-N 437.421 4.801 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870374 DRNDRDZLVUJFHN-SFHVURJKSA-N 446.935 4.633 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)cc(C)c1 13841881 MGAOAUYKIMRBJK-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB COc1cc([C@@H]2S[C@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccc(F)cc1 13995191 KNCUOKNLHZJZOI-XCLFUZPHSA-N 427.501 4.608 0 40 IJAB Cc1nnc(NC(=O)c2ccccc2Sc2ncnc3sc4c(c23)CCC4)s1 14714905 JSPKIGGRFZTKLZ-UHFFFAOYSA-N 425.564 4.743 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)nc1C 14866387 RDFRBEUKPSLERM-UHFFFAOYSA-N 429.112 4.889 0 40 IJAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(C)c3cc2c1C 15954300 HCOCIDUQXBEECN-DWXRJYCRSA-N 437.536 4.551 0 40 IJAB biogenic O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccccc1Br 16449318 NBOQHPWOFQENKE-UHFFFAOYSA-N 426.748 4.839 0 40 IJAB C[C@H](OC(=O)[C@@H](C)Sc1ccccc1)C(=O)Nc1ccc(Br)cc1F 16931038 SKPFGARUFCSHDX-NWDGAFQWSA-N 426.307 4.639 0 40 IJAB Cc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)s1 17371393 JZWXJMINRFLKPL-UHFFFAOYSA-N 449.544 4.938 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 19400560 OVDVIHZHNCOBMB-NTKDMRAZSA-N 439.481 4.882 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3sc(C)nc3C)cc2N1 19520731 YRGOBEPYLOLHEG-VHDGCEQUSA-N 427.496 4.631 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@H](c3nnc(-c4cccs4)o3)C2)c2ccccc12 19552959 OWKKPGDQWSYRMZ-KRWDZBQOSA-N 433.533 4.909 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Br)c(C)n1 19648428 VUUQUFNJGWLPSK-UHFFFAOYSA-N 449.157 4.595 0 40 IJAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(F)cc1 20109020 BGLAUANLAXDSSV-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c1 21123938 SDDHZIPFRNAJJB-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(OCc3ccccc3)cc1)cn2C 22237247 IZEWMFYWELFRGF-UHFFFAOYSA-N 428.488 4.769 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc(C)cc1 22398143 MNGJEBTVQDRVGR-FQEVSTJZSA-N 446.569 4.658 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 22524552 XCHSUFZXDXLALR-UHFFFAOYSA-N 436.577 4.993 0 40 IJAB CCOc1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)ccc1OC(F)F 28330069 SJEFUUPFKPYWDZ-KRWDZBQOSA-N 433.451 4.825 0 40 IJAB CC(C)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3Cc2ccccc2Cl)c2ccccc21 32102267 SMOLFNGWDIGKSM-XMMPIXPASA-N 434.927 4.865 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cccc(F)c4C)cc3)n2)cc1 32578874 VNLVUSFWAAIWMD-UHFFFAOYSA-N 433.439 4.877 0 40 IJAB COc1cc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc(Br)c1O 32721124 UBWBFTUIJMVMSV-UHFFFAOYSA-N 444.310 4.792 0 40 IJAB O=C(CN1CCCC1=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 32727282 DJVOGJWAJVHKER-QHCPKHFHSA-N 437.543 4.705 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C)cc2)sc2c1CC[C@H](C)C2 32744885 DVPTYFOCWZISNE-GJZGRUSLSA-N 429.538 4.542 0 40 IJAB CCn1ncc([C@H](C)NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)c1C 36613525 UCQACSHKWSAROP-INIZCTEOSA-N 430.556 4.751 0 40 IJAB CCn1ccnc1C=C(C(=O)Nc1ccccc1Cl)C(=O)Nc1ccccc1Cl 58314180 KSHBZADARJBYER-UHFFFAOYSA-N 429.307 4.871 0 40 IJAB Cc1cc(-c2cnc(N)nc2)cc([C@H]2CCCN(Cc3ccc4c(c3)CC(C)(C)O4)C2)n1 72353749 URBWSSYCZGMNDI-IBGZPJMESA-N 429.568 4.522 0 40 IJAB CC(=O)Nc1ccc(CN2CC[C@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cc1 72371549 ZJSQXESMAGLODQ-IBGZPJMESA-N 438.959 4.633 0 40 IJAB Cc1cccnc1CNC(=O)C1(Cc2cccc([C@H]3CCCN(C(C)C)C3)c2)CCOCC1 72372272 MHFYPHJFQWWZSC-VWLOTQADSA-N 449.639 4.634 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H](c4cc(Nc5ccccn5)cc(C)n4)C3)c2c1 72375076 TWWZAOKLXIHXJC-GOSISDBHSA-N 426.524 4.733 0 40 IJAB COc1cccc(CO[C@H](C)C(=O)N2CCC(=O)N(Cc3ccccc3)c3ccccc32)c1 78868990 VVVGTRKCICYJQN-HXUWFJFHSA-N 444.531 4.570 0 40 IJAB CC(C)(C)[C@H]1CCc2sc(C(=O)N3CCC(C(=O)Nc4cccnc4)CC3)cc2C1 84169399 GNQPFBKHGQVKPU-SFHVURJKSA-N 425.598 4.785 0 40 IJAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)O[C@H]1CCCc2ccc(Br)cc21 95466576 MMEUIKXKMUHDBI-IBGZPJMESA-N 441.325 4.629 0 40 IJAB CCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101176623 GIVHQZBGYVLNFQ-VABKMULXSA-N 448.906 4.790 0 40 IJAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)cc1 106757727 OYQHHWQGNFRENJ-AQTBWJFISA-N 442.562 4.788 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2ccc(CC)cc2)cc1OC 107801279 GNKWTZFLIUVOEB-UHFFFAOYSA-N 425.266 4.513 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 205781606 YTKABRQIWOAXGA-YBFXNURJSA-N 445.924 4.907 0 40 IJAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NC(c3ccccc3)c3ccccc3)c2)CC1 220000170 MYPXLUFIOFHOLP-UHFFFAOYSA-N 448.588 4.627 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 220375918 GBNNWPFRTKMJEM-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 222554787 CTRJPMKDIMWXDL-FQEVSTJZSA-N 437.367 4.704 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 223040971 QHKRCGXJXDHRBL-NRFANRHFSA-N 426.626 4.870 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1 223045052 SVDLIDKMEHUMRT-SFTDATJTSA-N 426.973 4.535 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223834567 FRFCOCBCDAWTQH-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 223884469 MTVUBCDNDJUWOG-ZEQRLZLVSA-N 440.576 4.510 0 40 IJAB COc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 224076020 JSMLDPGTQDDDEY-INIZCTEOSA-N 446.950 4.506 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 224663252 OWABBTMYTQBBKC-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224949669 SNDOKGFSPQRASY-OAQYLSRUSA-N 436.596 4.721 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 225135176 RDRKFHNMFYOBAQ-MSOLQXFVSA-N 433.017 4.905 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 225549056 BOMYVIIHIPJXOA-RUZDIDTESA-N 446.616 4.863 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225556229 RMQDSIFPAGYNIO-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2cc(Br)ccc21 225903853 NLQVFHNDNRZYJA-QGZVFWFLSA-N 433.777 4.904 0 40 IJAB CN(C(=O)C(F)(F)F)c1ccc(-c2cc3ccccc3oc2=O)c(Br)c1 226358456 DTRVHUDKUMIAHP-UHFFFAOYSA-N 426.188 4.748 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 257274768 NMNPQKDXKYTHIR-QAQDUYKDSA-N 430.614 4.714 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)c1 257278893 OECHXNNWAOEFJS-LJQANCHMSA-N 445.519 4.543 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4S[C@@H]4C=CC=C[C@H]43)n2)cc1 408541558 BZSJDBNJLPZTOO-IEBWSBKVSA-N 448.573 4.575 0 40 IJAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2)o1 408598892 CHIHTPGBJCBYLW-UHFFFAOYSA-N 441.911 4.654 0 40 IJAB CCOc1ccccc1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O 408628321 WTPUNNFCLJDWGO-UHFFFAOYSA-N 442.924 4.553 0 40 IJAB CCn1c(S/C(=C\c2ccc(OC)c(OC)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408633905 NCXSWSBTSSZYJR-PDGQHHTCSA-N 445.928 4.853 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]12 408672968 PTAOGJMUKIXQEY-NRXGSXMXSA-N 428.410 4.659 0 40 IJAB CC(C)C(=O)N1CCCCCCCN(C(=O)[C@@H](N)CCc2ccccc2)Cc2ccccc21 643588555 YVVQVLIVEDBFRK-VWLOTQADSA-N 449.639 4.928 0 40 IJAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCc2sccc2[C@@H]1c1ccccc1 1615584336 RRPVPJIGSZKDQA-DFBJGRDBSA-N 447.604 4.559 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)COc4ccccc4OC)C3)c2)c1 1848352515 DGKXWNOMQVVILM-LJQANCHMSA-N 447.535 4.546 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 640268 GKEOVIMJPFYRLB-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1 667175 VWUKBSGPJWJTJP-UHFFFAOYSA-N 430.913 4.537 0 40 IJAB O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1Cc1ccccc1 892195 LZPBMUBUFWYSHF-UHFFFAOYSA-N 426.501 4.787 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCCC2)cc1 923290 KHSQJTQWUAWSSA-UHFFFAOYSA-N 438.593 4.977 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccccc3OC)cc2c1 931538 AYYQCXPZVZIPKB-UHFFFAOYSA-N 449.532 4.538 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2cccc(C)c2)cc1 1357276 QMOHKEAPMAQOAH-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(Cl)cc2)c2ccccc23)cc1 2713422 AWYMONWEEDAERA-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c2C1 3283905 CMLPLYNVNRLULJ-AWEZNQCLSA-N 440.446 4.757 0 40 IJAB COc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2F)cc1 3408664 KOLHQWLKHWOKHP-UHFFFAOYSA-N 449.507 4.969 0 40 IJAB COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1 5688255 YYKWEZWEXSUPNJ-DEOSSOPVSA-N 427.548 4.733 0 40 IJAB Cc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 6867449 QHOUOUBJENEROA-UHFFFAOYSA-N 428.598 4.882 0 40 IJAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc1 8591797 DXQYNYYIBOBYKW-QFIPXVFZSA-N 447.560 4.985 0 40 IJAB O=C1c2ccccc2S(=O)(=O)N1Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8895003 RFSFLYDVGGJDMX-UHFFFAOYSA-N 449.919 4.537 0 40 IJAB COP(=O)(OC)[C@@H](NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 8917401 LYNZNFUZCVUVBU-KADJCCMJSA-N 447.510 4.876 0 40 IJAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1-c1ccccc1 9207464 IPYXKFBYOYMGFF-HNNXBMFYSA-N 448.504 4.684 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)S2 9295103 SSEWMMNPNQGRPC-PMACEKPBSA-N 441.988 4.844 0 40 IJAB O=c1c(C(c2cccc(Cl)c2)c2c(O)[nH]c3ccccc3c2=O)c(O)[nH]c2ccccc12 9698235 MBLSRXCRCJWXOC-UHFFFAOYSA-N 444.874 4.614 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1cc(Cl)cc(Cl)c1 9707832 HRJXYTITBXBKFE-UHFFFAOYSA-N 434.308 4.689 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c1C 9729298 PBORRPNNCQOQCB-KRWDZBQOSA-N 443.592 4.832 0 40 IJAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)NCc1ccccc1 9752593 USUSHQGUAYOWPR-UHFFFAOYSA-N 433.533 4.666 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCc3cccc(C)c3)ccc2C)cc1 10110757 FVOASWZYKIZVSS-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc(Br)cc2)c1 12342263 VAZQXURJXFFMEX-UHFFFAOYSA-N 434.293 4.709 0 40 IJAB O=C([C@@H](Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1)N1CCOCC1 12566965 CIKQLFTZQAAZBO-QHCPKHFHSA-N 429.545 4.975 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12637094 CHQAZPKXLWNPKJ-OAQYLSRUSA-N 438.553 4.503 0 40 IJAB Cc1cccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc(Br)cc3)o2)c1 12674156 YGTPPPMTLGECQE-ZDUSSCGKSA-N 448.342 4.839 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)o2)c1 12674823 OPHKRJZFMRFRLB-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB COCCCN(C(=O)COc1ccc(C)cc1)c1nc(-c2ccc(OC)cc2)cs1 12701782 VRPFBIBGBRURDO-UHFFFAOYSA-N 426.538 4.576 0 40 IJAB O=S(=O)(N[C@@H](c1ccc(F)cc1)c1cccs1)c1cccc(Br)c1 12976513 WUGQPRAKARPFHS-KRWDZBQOSA-N 426.332 4.718 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2C)cc1 13055956 OTVQVSGONHGDKM-UHFFFAOYSA-N 448.544 4.830 0 40 IJAB O=C(c1oc2ccccc2c1CSC1CCCCC1)N1CCN(c2ncccn2)CC1 13133921 UHQQLKMOPHIDRC-UHFFFAOYSA-N 436.581 4.751 0 40 IJAB COCCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13498270 XBBAANOOHNAWBC-DEOSSOPVSA-N 442.625 4.689 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2CC)n1 13503590 HAHADJZWVCVZLA-UHFFFAOYSA-N 443.594 4.707 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c(ncn3nc(-c4cccnc4)nc13)O2 13557622 ZUQZCZCEJVBRKY-HXUWFJFHSA-N 447.458 4.559 0 40 IJAB COc1ccccc1C(=O)Nc1c(S(=O)(=O)c2ccccc2)c(C)c(C)n1C(C)C 13732970 FEXNYRADOSAGFR-UHFFFAOYSA-N 426.538 4.780 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C)n2CC)cc1 14117551 HORRMTXZFLSWLA-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c(C)c1 14413706 MQACUZOKJMWVDH-UHFFFAOYSA-N 436.577 4.804 0 40 IJAB O=C(c1cc(Cl)ccc1Cl)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14630046 GFULHVVSFYJSFO-UHFFFAOYSA-N 425.184 4.651 0 40 IJAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1 16753525 DKHIWVWCLISRMV-HSZRJFAPSA-N 426.472 4.722 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCCCN2CCc2ccccc2)nc1C 19753456 OKFOMXYPQCBUPU-QHCPKHFHSA-N 430.552 4.816 0 40 IJAB O[C@H](COc1ccc2ccccc2c1)CN1CCN(c2cc(Cl)ccc2Cl)CC1 19840604 NWHIFAHFCOCWBT-FQEVSTJZSA-N 431.363 4.709 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20110861 GBDDMCWUYVXJKZ-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)cc1F 21643923 SJWURTBBXSKJED-IBGZPJMESA-N 438.528 4.511 0 40 IJAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2cccnc2SC)sc1C 21825821 UELLLBBEGYXWML-UHFFFAOYSA-N 441.578 4.635 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22280465 GZOSCEJTVZIFMS-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CCn1c(=O)n(CCC(=O)N(Cc2cccs2)Cc2ccccc2OC)c2ccccc21 24706822 WSDDZLHTMUUUOQ-UHFFFAOYSA-N 449.576 4.512 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccccc3)C3CC3)cc2)cc1C 25050404 RJMGAYKBJAZLIM-UHFFFAOYSA-N 434.561 4.909 0 40 IJAB Cc1cc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)no1 26048763 FCQFRKDDYAGXHN-UHFFFAOYSA-N 437.491 4.861 0 40 IJAB C[C@@H](CCN1CCN(c2ccccc2)CC1)NC(=O)c1ccc(SC(F)(F)F)cc1 32915982 GXWYXORWXDRUQS-KRWDZBQOSA-N 437.531 4.629 0 40 IJAB Cc1noc2nc(-c3cccs3)cc(C(=O)N3CCC(CN4CCC(C)CC4)CC3)c12 40151092 PZFLFJNPJWPMSF-UHFFFAOYSA-N 438.597 4.844 0 40 IJAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(F)c(Cl)c3)oc12 67299059 SNFJFTSGAQXIEX-ROMGYVFFSA-N 426.831 4.989 0 40 IJAB O=C(Nc1cccc(N2CCOC2=O)c1)N1CCC(c2nc(-c3ccncc3)cs2)CC1 72289152 TVAXQGPSPUKWOJ-UHFFFAOYSA-N 449.536 4.573 0 40 IJAB COc1cc(CCC(=O)N2CCC[C@@H](c3[nH]c4ccccc4c3-c3ccncc3)C2)on1 72396417 TZLZVNLCOGKOBF-GOSISDBHSA-N 430.508 4.565 0 40 IJAB COc1cccc2ccc(CN3CCC[C@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc12 72398599 UKJFZHIOZWBICV-RDPSFJRHSA-N 446.595 4.754 0 40 IJAB O=C(Nc1cc(-c2nc3cc(Br)ccc3[nH]2)ccc1Cl)c1cnccn1 79015571 YRRVWDVTGGUKHK-UHFFFAOYSA-N 428.677 4.688 0 40 IJAB CC1=C(CC(=O)NCc2cccnc2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101375761 ZJETYOGXSUWTAS-IACAVPECSA-N 446.547 4.992 0 40 IJAB COP(=O)(OC)[C@H](NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 103184533 LYNZNFUZCVUVBU-HKPALBBZSA-N 447.510 4.876 0 40 IJAB CCOc1ccccc1CCCNC(=O)COc1ccc(Br)cc1Cl 218945603 VKFLPRNOYHHYFK-UHFFFAOYSA-N 426.738 4.629 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 222551450 KVBZNNUBGOXBJO-HXUWFJFHSA-N 437.367 4.704 0 40 IJAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)c(O)c(OC)c3)N21 222658098 UASQWRPMOHMDHC-AFAVFJNCSA-N 434.359 4.538 0 40 IJAB O=S(=O)(NCCNc1ccnc2cc(Cl)ccc12)c1cc(Cl)ccc1Cl 222992209 STATZQRRPICHLG-UHFFFAOYSA-N 430.744 4.585 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2C)o1 223029173 CIDOAPHDWBUVKP-SFTDATJTSA-N 427.957 4.922 0 40 IJAB COc1ccc(CN(C(C)=O)[C@@H](C(=O)NCc2ccccc2Cl)c2ccccc2)cc1 223541403 NNXMHGIEPLEPGU-XMMPIXPASA-N 436.939 4.755 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 224022010 SGGHNRKQWYDPGT-SANMLTNESA-N 428.576 4.704 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 224137669 QXXHDSVFECISIE-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)c(C)c1 224351136 WEBSTWXZQZFMOX-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224367616 IWMIWFNBSBUQLC-HSZRJFAPSA-N 442.600 4.925 0 40 IJAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c2ccccc2O1 224892923 WQHLWKDMKSGMDI-IBGZPJMESA-N 448.610 4.728 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225016015 KTLZAMXUISEKLO-PMACEKPBSA-N 442.625 4.569 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225517653 ZRDDIAPPJKXQGJ-OAQYLSRUSA-N 426.626 4.787 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225550663 LUAYYSLBQFYLGI-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@]12[C@@H](c1ccccc1)[C@@]21C(=O)N(c2ccccc2)N=C1C 248049838 RWXPGIAXJOEUPA-JNMKDEPVSA-N 434.499 4.602 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2[C@H]3CCCC[C@H]23)CC1 257209317 BPWQTPDFSAUZFZ-ZEQRLZLVSA-N 448.582 4.826 0 40 IJAB O=C(N1CCOC[C@H](Cc2ccc3ncccc3c2)C1)C1(c2cccc(F)c2)CCCC1 257275205 NOIMICNOPPSZGD-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(C(F)(F)F)cc2)N1 257322113 WEQSNVUIBBVZCB-WDSOQIARSA-N 436.522 4.758 0 40 IJAB CCC(C)(C)C1CCC(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)CC1 408708969 VVQVKIQASXCGNS-KLHKWILBSA-N 435.406 4.913 0 40 IJAB CCOc1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OCC 408977103 VCNMQLOEYPGLBO-SFHVURJKSA-N 427.551 4.920 0 40 IJAB O=C(c1ccc2[nH]ccc2c1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643573315 AQHNGHZDDDPLPM-UHFFFAOYSA-N 446.547 4.739 0 40 IJAB O=C(N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F)N1CC[C@]2(C1)C(=O)Nc1ccccc12 681796754 CQEJSEDXRXSGCT-ZDWFVDTJSA-N 443.469 4.647 0 40 IJAB Cc1c(C(=O)N2CC[C@@H](c3cc(CCOc4ccc(F)cc4)[nH]n3)C2)[nH]c2ccccc12 1848355216 NONGDDZLDFFQSF-QGZVFWFLSA-N 432.499 4.590 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 798558 VDLQWYYBOUEBPU-UHFFFAOYSA-N 428.488 4.573 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCC[C@H]3C)n2)cc1 890689 QFTCLRJYFIWMHV-CYBMUJFWSA-N 425.476 4.664 0 40 IJAB CCCN1C(=O)[C@@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Br)ccc21 990110 ZJENKJQRRGACRH-HSZRJFAPSA-N 438.321 4.820 0 40 IJAB Cc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(Br)cc4)C3)n2)cc1 1363442 VERVBMZRGNKCOS-QGZVFWFLSA-N 426.314 4.827 0 40 IJAB O=C(NCCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 1517211 FNUGVRDDBZFPFN-UHFFFAOYSA-N 434.805 4.634 0 40 IJAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccccc1OC 2442980 RKHBWRAITPBHFF-UHFFFAOYSA-N 430.961 4.975 0 40 IJAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NC1CCCCCC1 2478149 LJWGWJLCHFYATI-UHFFFAOYSA-N 445.279 4.988 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 2759659 NARGBWAZRRVHDO-DLBZAZTESA-N 429.538 4.956 0 40 IJAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1Cl 3300763 CUDZPXHYVKKSAL-UHFFFAOYSA-N 431.879 4.988 0 40 IJAB O=C(O[C@H]1CCCN(C/C=C\c2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1 4962053 PGZLDLPELYXORR-WZYKBHSMSA-N 427.544 4.644 0 40 IJAB CC1CCN(C(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)CC1 6077375 FOCXLOKOXROJPN-UHFFFAOYSA-N 441.000 4.862 0 40 IJAB COc1ccc(CC(=O)N(C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)cc1OC 8720493 GZYPKFTTWNNRDW-GOSISDBHSA-N 429.520 4.805 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 8747884 USSSTEGPOFIBRQ-GFCCVEGCSA-N 442.894 4.631 0 40 IJAB Cc1cc(S[C@H](C(=O)O)c2ccccc2)nc(S[C@@H](C(=O)O)c2ccccc2)n1 8766526 IFWPLAOXKJPRSW-ZWKOTPCHSA-N 426.519 4.621 0 40 IJAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SC/C=C/c1ccccc1)=N2 8873483 CDZDQXPZAMBJNI-MAIVGLDJSA-N 435.549 4.765 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)N1CCc2ccccc21 8879668 FLBXKYNPWUVGET-SFHVURJKSA-N 441.556 4.515 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccccc3Cl)ccc1O2 8961457 CTCPNUGLUFNZDE-UHFFFAOYSA-N 428.897 4.832 0 40 IJAB CC(C)OCCCn1c(SCC(=O)c2ccccc2)nc2cc(Cl)ccc2c1=O 9136059 QAPUVTJUVXOZJW-UHFFFAOYSA-N 430.957 4.840 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)c3ccccc3Br)C(C)C)n2)cc1 9194052 QKYZJKHDHGBLLS-UHFFFAOYSA-N 430.302 4.559 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccccc4Cl)cc3C2)cc1 9203713 RWQFQFOMVYRQJU-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB Cc1c(CCC(=O)Nc2ccccc2C(N)=O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9347954 CRKAECDQMOXODW-UHFFFAOYSA-N 446.503 4.815 0 40 IJAB O=C1Nc2ccccc2[C@@]12Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12 9354862 HYHBZIOSMUDMLX-NZQKXSOJSA-N 446.304 4.798 0 40 IJAB CC1CCN(c2ccc(NC(=O)COc3ccc4c5c(c(=O)oc4c3)CCC5)cc2)CC1 9410991 KZSIBXQBWOHUFN-UHFFFAOYSA-N 432.520 4.536 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)c2ccccc2C)c1 9507211 BXJGEGPYXGKKQM-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1ccccc1C(=O)NCc1ccccc1 9583837 XDPZOFOPKQIRSB-UHFFFAOYSA-N 448.544 4.509 0 40 IJAB O=C(c1cccs1)N1CCN(C(=O)[C@@H]2CCCC[C@H]2c2nc3ccccc3s2)CC1 9712110 RIKRWRYSEIRTES-IAGOWNOFSA-N 439.606 4.616 0 40 IJAB C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)N1CCc2ccccc21 9778870 BGYWGFFCWOMQDU-KRWDZBQOSA-N 446.601 4.990 0 40 IJAB O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)Nc1cccc(C(F)(F)F)c1 9785157 YETFFYDMJIFGNO-UHFFFAOYSA-N 426.464 4.797 0 40 IJAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)c1cccc(N2CCCC2=O)c1 10028665 ZMFFGGCRSMOSCN-UHFFFAOYSA-N 428.514 4.523 0 40 IJAB O=S(=O)(c1cccc(F)c1)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1Cl 12361562 XWRCPTFVUZAFKN-IBGZPJMESA-N 425.312 4.728 0 40 IJAB O=C(NCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccc(Cl)cc1Cl 12926278 MZWUUGXVFZQCNG-UHFFFAOYSA-N 448.375 4.739 0 40 IJAB O=C(Nc1cc(Cl)ccc1C(=O)NC[C@H](c1ccco1)N1CCCC1)c1cccs1 12984095 LPDAYRVBMIBUJK-GOSISDBHSA-N 443.956 4.814 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2cccs2)cc1 13031653 LMHOEWQHTSSIFQ-FQEVSTJZSA-N 435.549 4.785 0 40 IJAB Cc1csc(NC(=O)CSc2nnc3c4ccccc4nc(C4CCCCC4)n23)n1 13086079 MAQGHKVZQRWGLV-UHFFFAOYSA-N 438.582 4.821 0 40 IJAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccnc3)=NN12 13143171 BAVNRKXIGOPEMT-FQEVSTJZSA-N 441.373 4.588 0 40 IJAB COc1ccc(C(=O)Nc2c(S(=O)(=O)c3ccccc3)c(C)c(C)n2C(C)C)cc1 13692069 WUEAYDHHBNQADC-UHFFFAOYSA-N 426.538 4.780 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 13870588 KULAFBYLTGVHBD-OAHLLOKOSA-N 430.961 4.956 0 40 IJAB CCOc1cc2c(cc1CN(Cc1ccccn1)C1CC(C)(C)NC(C)(C)C1)OCO2 13992637 BCUZHQMNCVXHND-UHFFFAOYSA-N 425.573 4.520 0 40 IJAB O=C(NCc1ccccc1COc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1 14366809 VMWDUFLJINMZEE-UHFFFAOYSA-N 441.531 4.940 0 40 IJAB Cc1ccc(C)c(COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)c1 15390703 XTFLKMLGERIISI-UHFFFAOYSA-N 441.531 4.986 0 40 IJAB Cc1cccc(-c2ccccc2C[C@@]2(C(=O)NC(C)C)CCN(C(=O)c3ccncc3)C2)c1 19235516 YNYIJEPPNSLNFV-NDEPHWFRSA-N 441.575 4.657 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cc(C(C)C)on3)cc2N1 19520739 RZTLLTWDJXTQFY-ISTRZQFTSA-N 425.455 4.669 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2cccnc2)nc2c1CCCN2CCc1ccccc1 19752999 PAVSVKRINAPFSR-DEOSSOPVSA-N 441.579 4.543 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1C 19755503 SUBZYAJZWJVREB-HSZRJFAPSA-N 446.526 4.699 0 40 IJAB O=C(Nc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859665 OMRKXYTVDDVARF-LJQANCHMSA-N 442.968 4.674 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2Cl)cc1 20483401 CVEUKAVFSIUVPX-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB O=C(Nc1sc2c(c1C(=O)OCc1cn3cc(Cl)ccc3n1)CCC2)c1ccco1 21867675 MXQXYCZOVFQEFA-UHFFFAOYSA-N 441.896 4.740 0 40 IJAB COc1cccc([C@H](c2sc3ncnn3c2O)N2CCC(Cc3ccccc3)CC2)c1 22609821 ZOUWQZFXVJPHFY-OAQYLSRUSA-N 434.565 4.549 0 40 IJAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1sccc1-c1ccccc1 24820416 VZBORGNGGQIYLR-UHFFFAOYSA-N 429.339 4.888 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 31187307 WHTVZVJEHSVKSA-UHFFFAOYSA-N 445.588 4.556 0 40 IJAB O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32095980 UFPRGNUAICEILX-HXUWFJFHSA-N 436.314 4.557 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc2ccccc2c1 32127412 QZMRZNZAUIERIL-UHFFFAOYSA-N 445.500 4.821 0 40 IJAB Cc1nn(-c2ccc(C(=O)N3CCC[C@@H]3c3ccncc3)cc2)c(C)c1Br 32320789 LYKLIPJVEMTSGY-LJQANCHMSA-N 425.330 4.624 0 40 IJAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)Cc1ccccc1 32610736 DYLZKOFYEPMQTQ-UHFFFAOYSA-N 440.352 4.785 0 40 IJAB C[C@@]1(NC(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)CCS(=O)(=O)C1 32674416 IVFSYHNEZFLICK-LJQANCHMSA-N 444.405 4.593 0 40 IJAB O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCC(C(=O)N2CCCCC2)CC1 32820505 ASKHSEIXNCJNDT-UHFFFAOYSA-N 429.564 4.554 0 40 IJAB CC(=O)N[C@H](CC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1cccs1 32879909 FDTUSCZLAPNQCD-VNTJQVDLSA-N 430.573 4.729 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1C 38486868 KJANAFKBHBOITM-UHFFFAOYSA-N 446.511 4.531 0 40 IJAB O=C(CN1CCC2(CC1)CC(=O)c1ccccc1O2)Nc1ccc(Oc2ccccc2)cc1 39226965 DFPALLCBMBGWOB-UHFFFAOYSA-N 442.515 4.917 0 40 IJAB CCOc1ccccc1NC(=O)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64788003 HFSFZNWVNJRWOH-UHFFFAOYSA-N 425.897 4.727 0 40 IJAB COc1cc(OC)cc(-n2c(SCc3cc(F)cc(F)c3)nc3ccccc3c2=O)c1 67258641 NTWRRBMLZCWEAN-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB COC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(OC)cc2)cc1 67297630 JLIBROJNUFWGAZ-PNHLSOANSA-N 428.444 4.713 0 40 IJAB COc1cc(C(=O)Nc2ccc(Cl)cc2[C@H](O)c2ccccc2)cc(OC)c1OC 72230013 IYMWHKMCXBGPMM-OAQYLSRUSA-N 427.884 4.700 0 40 IJAB C[C@]1(C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)Sc2ccccc2NC1=O 72243357 ULUWKDRSUVLKPS-HXUWFJFHSA-N 429.954 4.583 0 40 IJAB Cc1c(C(=O)N(C[C@@H]2CCN(Cc3ccccc3)C2)CC(F)(F)F)oc2c1C(=O)CCC2 72304635 ZSJYLJGILMTVPY-GOSISDBHSA-N 448.485 4.634 0 40 IJAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)c1cccc2cnccc12 72312552 PMEGOVVXEBFRMJ-IBGZPJMESA-N 447.541 4.893 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C[C@H]2C=CCC2)C1 72391080 ZICVBJUNMLVYRK-CCLHPLFOSA-N 434.555 4.698 0 40 IJAB COc1cccc([C@@H]2c3cc4c(cc3O[C@@H](N3CCCC3)[C@@H]2c2ccccc2)OCO4)c1O 73389467 SXAHPUYYJNJKLC-RGSZASNESA-N 445.515 4.860 0 40 IJAB COc1ccc(-c2cc(N3CCC(C(=O)Nc4ccccc4SC)CC3)ncn2)cc1 77191864 PQJPKMWYFJPJJE-UHFFFAOYSA-N 434.565 4.729 0 40 IJAB CCN1c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2C(=O)N2CCCC[C@@H]21 97138010 SMXCUAFHUFFOBI-HXUWFJFHSA-N 442.357 4.802 0 40 IJAB CN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@@]1(C)Oc1ccccc12 100755336 OKXRCYDUQMQLKK-YRLRHBCXSA-N 440.543 4.586 0 40 IJAB CCC(CC)[C@@H]1C[C@H](NC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CCO1 108170514 MSCMJAOKTIGABD-ZFMISHDWSA-N 444.616 4.569 0 40 IJAB CCc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 141077150 JWBAXHFZCLOLRW-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB Cc1cc(OCC(=O)NCCCc2cccc(OC(C)C)c2)cc(C)c1Br 218842373 VQCRPHHLNOLVCJ-UHFFFAOYSA-N 434.374 4.981 0 40 IJAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(C(C)(C)C)cc1 219983339 DNKNOOKXYJSCLH-GOSISDBHSA-N 428.598 4.650 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)cc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220698880 MIQFXALRTHCOCB-GOSISDBHSA-N 429.369 4.794 0 40 IJAB C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222923682 QXHAGPZIHWRRKJ-SFHVURJKSA-N 438.930 4.755 0 40 IJAB CSc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C)cc1 223069516 IXPFKSPGLNQRSZ-UHFFFAOYSA-N 438.574 4.721 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223311185 ZABIUZLGHSHHLY-SFHVURJKSA-N 427.759 4.743 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223826739 UZULZUBSBLDUQL-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223862783 VHMQEMJFPRRTPB-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB O=C(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCc2ccccc21 224032921 NBFGYKUKVZHFSI-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CCc1ccc(OCC(=O)NCCOc2ccc(C)c(Cl)c2)c(Br)c1 224154789 SGDSYLHIXJOSBZ-UHFFFAOYSA-N 426.738 4.547 0 40 IJAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 224197568 MPQWOUGSJCCFJE-ZEQRLZLVSA-N 425.561 4.812 0 40 IJAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)c1 224246484 QIDJANJYWXVFQO-ZEQRLZLVSA-N 425.561 4.812 0 40 IJAB CCc1ccccc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224267648 PMHDQVTUWRHFMZ-UHFFFAOYSA-N 428.941 4.980 0 40 IJAB C[C@H](CNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccccc1 224398853 LPIKHNSIYQKPNN-MRXNPFEDSA-N 428.941 4.674 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 224740451 LFMHBXOMYVXUBV-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB COc1cccc(N(CCCC(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)c1 224873139 PBRUAYNVZZYALM-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(C(C)(C)C)cc2)c1 225185373 LONIHOPYRGXTNV-MOHJPFBDSA-N 446.547 4.852 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c1 225683557 RZBLKDRPTYHITD-IBGZPJMESA-N 428.554 4.769 0 40 IJAB Cc1nc(-c2ccc(S(=O)(=O)NCC3(c4ccc([C@@H](C)O)s4)CCCC3)cc2)co1 225684830 GFFARMNEBAJNJP-OAHLLOKOSA-N 446.594 4.555 0 40 IJAB CN(c1ccc(CC(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987191 BHCWJXCUNIPWQV-UHFFFAOYSA-N 449.359 5.000 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226009986 IIIUZYFXTQUYNW-KDURUIRLSA-N 444.693 4.958 0 40 IJAB O=C(Cc1ccc(F)cc1)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 257223906 DZKJCPJXMYSFBE-QFQXNSOFSA-N 435.518 4.672 0 40 IJAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4cccc(-n5cnnc5)c4)C3)n2)c1 257234869 GVKRNJMYWGABSZ-HSZRJFAPSA-N 437.547 4.581 0 40 IJAB Cc1csc(Nc2cccc(C3CCN(CC(=O)Nc4ccc(F)cc4)CC3)n2)n1 257343191 ZRVOVGVVBVTCBB-UHFFFAOYSA-N 425.533 4.547 0 40 IJAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1Br 408621891 PWCMBKQKGSCENQ-UHFFFAOYSA-N 432.339 4.526 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408685447 PLUNJCMWJJTWRM-IYBDPMFKSA-N 429.303 4.502 0 40 IJAB O=C(Nc1ccc2c(cnn2C(F)F)c1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 676596545 XTYPSJAPOYTWFJ-NRFANRHFSA-N 448.429 4.626 0 40 IJAB O=C(N[C@@H](C(=O)N1CCc2cc(Br)ccc2C1)c1ccccc1)c1ccccc1 1296326664 OHKKZHOQWFYVPJ-JOCHJYFZSA-N 449.348 4.505 0 40 IJAB Cc1ccc(Cl)cc1Oc1ccccc1CN(C)CC(=O)N1CC(=O)Nc2ccccc21 1648197118 OHGCPSRVVXLGEB-UHFFFAOYSA-N 449.938 4.858 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCO[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 1848355620 UMAORMFNCUYUHS-RUZDIDTESA-N 445.950 4.950 0 40 IJAB COc1ccc2cc(CN(C(=S)Nc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1 879780 LIOHLXGGKINROZ-UHFFFAOYSA-N 425.529 4.817 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccccc1 916868 BSVYFQFQFYTSOK-UHFFFAOYSA-N 436.581 4.696 0 40 IJAB CCOc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2Br)c1=O 1354141 PFNDNJVNCUCNGA-UHFFFAOYSA-N 442.313 4.702 0 40 IJAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 1365848 QGSGYWFQMJRWQF-GOSISDBHSA-N 440.487 4.842 0 40 IJAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1CCC1=CCCCC1 2291752 BOCXYECYJASHMO-UHFFFAOYSA-N 425.536 4.987 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccccc3F)n(-c3ccc(C)cc3)nc(C)c2=O)cc1 2441781 VEWYUBSPGMXMSD-UHFFFAOYSA-N 443.478 4.916 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2Cc1cccc(OC)c1 2687709 RZQWYNWABKVWCY-UHFFFAOYSA-N 427.500 4.997 0 40 IJAB Cc1ccn(Cc2nnc(SCc3c(Cl)cccc3Cl)n2C[C@H]2CCCO2)n1 2780306 LOUZGGNDFLIBSK-CQSZACIVSA-N 438.384 4.609 0 40 IJAB O=C1c2cccc3cc(Br)cc(c23)C(=O)N1Nc1ccc(Br)cc1 8685711 ZXYPXNVOKYEWLG-UHFFFAOYSA-N 446.098 4.988 0 40 IJAB aggregator Brc1cc2c(cc1CSc1nnc(NCc3ccccc3)s1)OCO2 8707339 IBBCOPILQWREEW-UHFFFAOYSA-N 436.356 4.934 0 40 IJAB O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(OC(F)(F)Cl)cc1 8846677 JAEOLDCHJCZKAR-UHFFFAOYSA-N 444.309 4.659 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 8904369 GKJUJCBSHBPANA-UHFFFAOYSA-N 443.975 4.684 0 40 IJAB Cc1ccc(-n2nc3c(c2NC(=O)c2cc(Cl)ccc2Cl)C[S@@](=O)C3)c(C)c1 8918971 AALJLTBZDRRPQP-NDEPHWFRSA-N 434.348 4.811 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)Oc3ccccc3F)o2)c1 9050428 XZVHXUYGFYQDID-ZIAGYGMSSA-N 429.473 4.671 0 40 IJAB COC[C@H](C)n1c(SCc2cc(Br)ccc2OC)nc2ccccc2c1=O 9052586 UYNMWHPNFWQXHA-ZDUSSCGKSA-N 449.370 4.667 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)C[C@@H](c2ccc(C(C)C)cc2)CC3=O)c1 9158396 KMFAGNOWFVYLPV-GOSISDBHSA-N 445.519 4.782 0 40 IJAB COc1ccccc1C(=O)Nc1sc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2 9328030 BSBNXGGUJLJJRK-UHFFFAOYSA-N 431.469 4.918 0 40 IJAB O=C(CSCC(=O)Nc1nc2ccccc2s1)Nc1nc(-c2cccs2)cs1 9412512 HUCPOIKQVUPYTN-UHFFFAOYSA-N 446.604 4.792 0 40 IJAB Clc1ccccc1OCc1nnc(SCc2nnc(-c3ccco3)o2)n1C1CC1 9460129 FMTAHUNTUWRGNJ-UHFFFAOYSA-N 429.889 4.781 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(F)c(Cl)c2)cc1 9491353 GQMMXNVAZJVRJT-UHFFFAOYSA-N 428.847 4.758 0 40 IJAB Cc1ccc2[nH]c(-c3cccs3)c(CCC(=O)N3CCN(c4ccccn4)CC3)c2c1 9531274 FAORJRDAMZGNSC-UHFFFAOYSA-N 430.577 4.881 0 40 IJAB O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)Nc1ccc(Oc2ccccc2)cc1 9601642 BPOYQRCOEWOPIV-UHFFFAOYSA-N 447.510 4.686 0 40 IJAB Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(C(F)(F)F)cc3)co2)n1 9739704 IJIBKNAMJKZOLS-UHFFFAOYSA-N 427.425 4.935 0 40 IJAB O=c1[nH]c(CSc2nnc(Cc3cccs3)n2C2CCCCC2)nc2ccccc12 9867254 IFZWETYMXDOHFZ-UHFFFAOYSA-N 437.594 4.964 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC4)n2C[C@@H]2CCCO2)cc1 9953237 LWYCJOLLOBURAU-QFIPXVFZSA-N 449.576 4.596 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1 9958357 OGNNHFBOJHOXCW-UUOWRZLLSA-N 448.519 4.610 0 40 IJAB Cc1ccc(C)c(SCc2nc3sc(C(=O)NCc4ccco4)c(C)c3c(=O)[nH]2)c1 10032079 OBTDQENNKKNFCS-UHFFFAOYSA-N 439.562 4.725 0 40 IJAB CCOc1ccc(CCC(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cc1 12275781 MGXGJWWMHTVPOO-QFIPXVFZSA-N 430.552 4.700 0 40 IJAB COc1cc(C(=O)N[C@H](C)c2ccncc2)cc(Br)c1OCc1ccccc1 12551674 UANCLDGIJDYYMF-OAHLLOKOSA-N 441.325 4.923 0 40 IJAB Cc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)[nH]c2c1C(=O)CC(C)(C)C2 12791564 KRNWSABUSJPLOS-UHFFFAOYSA-N 431.540 4.715 0 40 IJAB COc1ccc(CN(C)C(=O)CSc2c(Cl)cccc2Cl)c(OC)c1OC 12889544 YHHRTMFJUYACGB-UHFFFAOYSA-N 430.353 4.770 0 40 IJAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4cccc(Br)c4)cc3)nn2)n1 13009663 ZBJLSDCTHQLNPN-UHFFFAOYSA-N 449.312 4.729 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2cccnc2)c1 13513218 JROPHHLQLHQBRW-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N1CCc2ccccc2C1 13625385 KQHMTXHMECGESC-AZUAARDMSA-N 426.442 4.742 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1C[C@H]1CCCO1 13770355 JXJRNLZSYILYNO-BFUOFWGJSA-N 430.287 4.824 0 40 IJAB CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc(Br)cc2)cc1OC 14000862 BVEBTWMFEVRDSB-MRXNPFEDSA-N 442.313 4.516 0 40 IJAB CSc1ncc(C(=O)Nc2ccc(OCC(F)(F)F)cc2)n1-c1ccc(F)cc1 14708806 AFRBGWBBOOJQTF-UHFFFAOYSA-N 425.407 4.927 0 40 IJAB C[C@@H](NC(=O)c1ccccc1F)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 16891125 ZMUYOBKNTITZLC-UZUQRXQVSA-N 441.547 4.708 0 40 IJAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccco4)ccc3O)nc2c1 17098426 ULVAVWBUPLRPNS-JXMROGBWSA-N 433.489 4.882 0 40 IJAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCC(c4ccncc4)CC3)C2=O)cc1 19890277 OPHPOHLALVXDPA-DEOSSOPVSA-N 435.568 4.552 0 40 IJAB Cc1nccn1-c1ccc(CNC(=O)COc2ccc(C(C)C)cc2Br)cc1 19932432 HCYIFOJUSVLDCI-UHFFFAOYSA-N 442.357 4.762 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N[C@H]2CCCC[C@H]2C)c2ccccc23)c1 20355985 OQLKKCQTPNUZHC-APWZRJJASA-N 449.580 4.718 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20489970 GVXJDERZEYZPQN-JOCHJYFZSA-N 442.625 4.732 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)c1c(C)nn(-c2ccccc2)c1C 20922980 WNXZKLKQGZZYBE-UHFFFAOYSA-N 428.330 4.532 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1[C@@H](C)c1ccccc1 24464617 QGKHJXBUEOHVFL-KRWDZBQOSA-N 431.565 4.880 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C(=O)N1CCCCCC1 26119617 IBLKFWDHDLCJKL-UHFFFAOYSA-N 432.611 4.842 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1Cl 28206597 ODEXYKORAKATQD-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2C)cc1 30751785 HCBUWGZPXTYATJ-HSZRJFAPSA-N 434.561 4.912 0 40 IJAB Cc1ccc2nc(CSCC(=O)Nc3c(Cl)cccc3C(F)(F)F)cc(=O)n2c1 32794106 HKOJXPYYZRTIOK-UHFFFAOYSA-N 441.862 4.547 0 40 IJAB COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)cc1 33026093 PMPTXXKPMXWYBM-UHFFFAOYSA-N 431.517 4.556 0 40 IJAB O=C(CSc1nc(-c2ccncc2)nn1Cc1cccc(Cl)c1)Nc1ccccc1 35288857 QJYPHQLIDSERCI-UHFFFAOYSA-N 435.940 4.773 0 40 IJAB COc1ccc([C@@H]2CCCN2CC(=O)N(Cc2ccccc2)Cc2ccco2)cc1OC 36396179 UOPDKYAWMCUXJI-QHCPKHFHSA-N 434.536 4.663 0 40 IJAB CCn1cc([C@H](C)NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c(C)n1 36615976 XXGXZIQDGKSRML-HNNXBMFYSA-N 428.540 4.622 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 39755079 KVYRVFFQXARWOQ-UHFFFAOYSA-N 427.976 4.719 0 40 IJAB COc1ccccc1NC(=O)C[C@@H]1C(=O)N([C@@H]2CCC[C@@H](C)[C@H]2C)c2nc3ccccc3n21 39964076 AWIKYMLKYWIXID-ZFNVSSEQSA-N 446.551 4.786 0 40 IJAB CCCCCNc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12 57524044 LNIPTSSEQLXKIO-UHFFFAOYSA-N 437.569 4.836 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1Cl 72328723 RBKQNQCPLBOFRP-UHFFFAOYSA-N 445.350 4.745 0 40 IJAB C[C@@H]1CN(C(=O)C2(c3ccccc3)CCCC2)CC[C@@H]1n1nc(-c2cccs2)ccc1=O 72335381 LUCONQBTXRPLFW-KNQAVFIVSA-N 447.604 4.893 0 40 IJAB COc1ccc([C@H]2CC(=O)Oc3cc(OC)c4c(=O)cc(-c5ccccc5)oc4c32)cc1 96115201 VFPIEWJNNGODTL-GOSISDBHSA-N 428.440 4.918 0 40 IJAB biogenic C[C@H](Sc1nnc([C@H](C)Oc2ccc(F)cc2)o1)C(=O)N1c2ccccc2C[C@@H]1C 104280122 JYZDKWBDHJAOHG-KKUMJFAQSA-N 427.501 4.807 0 40 IJAB C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@H]2C 118936232 QVZULXNXCIFMTL-OEIOKSADSA-N 430.629 4.973 0 40 IJAB CCOc1ccc(CNC(=O)COc2ccc(CC)cc2Br)cc1OCC 218863363 ANTVCGVTJBIVAU-UHFFFAOYSA-N 436.346 4.504 0 40 IJAB Cc1cc(O[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl 222847989 NIQZTOBCLRLRGF-HNNXBMFYSA-N 426.866 4.783 0 40 IJAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 222925152 RODPEEXAZDNUEX-REWPJTCUSA-N 438.568 4.689 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223132076 FXZMWXDCJMNLEJ-MRXNPFEDSA-N 435.395 4.910 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 223253699 GZBRCXGJOFIMLF-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223405989 RYPGVXZZWAYRSC-OAQYLSRUSA-N 430.589 4.781 0 40 IJAB COc1ccc(C)cc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccccc1 223508361 OEYADQXZTGFFQU-UHFFFAOYSA-N 446.613 4.530 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccccc1C 223964329 USUUJSGTRYYIKU-NRFANRHFSA-N 426.513 4.816 0 40 IJAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)c1 224230020 PXULYZBKMMYOTE-BJKOFHAPSA-N 425.561 4.812 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)[nH]1 224944619 FSNQEKHGTJKAQP-MOPGFXCFSA-N 427.371 4.966 0 40 IJAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225041118 JKAHVFIZSJDAJW-GOSISDBHSA-N 433.017 4.559 0 40 IJAB Cc1cccc(CSCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c1 225200419 RJDQAUQDADMCQZ-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225422489 CMVIFOAZYFVGGS-VXKWHMMOSA-N 440.653 4.911 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C3CCC3)c3nccs3)CC2)s1 257220976 DNARSYRBQFQWJO-GPMSIDNRSA-N 431.627 4.707 0 40 IJAB CCCOc1ccc(/C=C(/Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1 408632297 ILYMXHMFZFIOQJ-VXLYETTFSA-N 442.493 4.760 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]21 408672966 PTAOGJMUKIXQEY-ACWOFJMJSA-N 428.410 4.659 0 40 IJAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1C(C)C 408873784 VRONMONNEHMLLG-JAIQZWGSSA-N 442.512 4.941 0 40 IJAB COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1Cl 408883091 TXRFEHBHBXZZAO-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(O[C@H](C)CC)c(OCC)c2)C1=O 409202031 NTPUGIZCOPPJIY-DQPIFXJKSA-N 435.542 4.642 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc(F)c1 409241949 ZMLVOHIIGDMIQO-HYARGMPZSA-N 446.478 4.896 0 40 IJAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)c1 605366157 MKJIPZSQWJVHNH-GKAYAJSDSA-N 438.593 4.620 0 40 IJAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3ccccc3)CC2)CN(C)C1=O 643564828 IQHQYLLIFZGQGE-OAQYLSRUSA-N 434.580 4.561 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 929557 ZSYFXQDYEZCWEQ-GFCCVEGCSA-N 437.594 4.811 0 40 IJAB CCOc1ccc(CCNS(=O)(=O)c2ccc(OCC)c3ccccc23)cc1OCC 1089635 AFUWFUHRFLGMFP-UHFFFAOYSA-N 443.565 4.557 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327438 FBAXXWVQRBMIMT-UHFFFAOYSA-N 448.910 4.819 0 40 IJAB O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccc2c(c1)OCO2 1413033 LREYYAMKKIJFCK-UHFFFAOYSA-N 434.517 4.538 0 40 IJAB COc1ccc(/C=C(/C(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc2)cc1 1462315 JAOMVMQICRRHSA-HIXSDJFHSA-N 428.532 4.593 0 40 IJAB CCOC(=O)CCc1c(C)c2ccc(OCc3ccc(Br)cc3)cc2oc1=O 2150245 DQNCCTYCIOLIBX-UHFFFAOYSA-N 445.309 4.939 0 40 IJAB biogenic CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccc(Cl)cc2Cl)CCO1 2235466 TYGWRLZAQLXBAN-MEDUHNTESA-N 442.368 4.800 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3cccc(Cl)c3)c2)cc1 2617051 SRWSSSZFWQAJJK-UHFFFAOYSA-N 429.925 4.831 0 40 IJAB Cc1cc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(Cl)c1 2621783 JTIIARWLXWQSMD-UHFFFAOYSA-N 427.353 4.647 0 40 IJAB Cc1ccc(C(=O)[C@H]2Sc3nnc(C(F)(F)F)n3N[C@H]2c2ccc(Cl)cc2)cc1 3258158 SRKWPRWSDGVEGZ-HOCLYGCPSA-N 438.862 4.901 0 40 IJAB O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1Cc1ccccc1 3330842 CRUOJGGNMYIYRV-UHFFFAOYSA-N 437.337 4.799 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C)n1C[C@@H]1CCCO1 3362205 XTAQGAVGZWSTFS-IBGZPJMESA-N 434.536 4.684 0 40 IJAB Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3c(Cl)cc(Cl)cc3Cl)nc2n1 3431005 CRIQQIYSFCGMQB-VIFPVBQESA-N 430.748 4.821 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3c4ccccc4C[C@H]3C)cc12 3530380 CVHLINGRWPRKOZ-OAHLLOKOSA-N 431.517 4.530 0 40 IJAB CCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OC)cc3OC)ccc2c1=O 3631162 HUJULOHGFPHVIM-UHFFFAOYSA-N 427.526 4.519 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4C[C@@H](C)[C@H](C(C)=O)[C@@]4(C)C[C@@H](OC(C)=O)[C@H]32)C1 4082217 MUKWHGGWGASXHY-BKLLOIHQSA-N 432.601 4.954 0 40 IJAB biogenic C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C=CN(S(C)(=O)=O)C=C[C@H]12 5179828 PERYMQRKZWVYHA-IEODJRFGSA-N 431.557 4.741 0 40 IJAB O=C(NC1CCCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 6888680 JFEOCRYQOKUCJA-UHFFFAOYSA-N 427.010 4.747 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(OCC)c(OCC)c3)ccc21 8958917 OEKOEYSAPVGELV-UHFFFAOYSA-N 440.540 4.898 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)Nc3ccccc3)c2)cc1 8965496 WXCPCMWEJDJIAS-UHFFFAOYSA-N 441.509 4.539 0 40 IJAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C1=NN(c2ccccc2)C(=O)CC1 9042930 XUGOVRCDWGXLIZ-JOCHJYFZSA-N 436.515 4.599 0 40 IJAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)c1 9059502 ZVQDJIRONJMZRG-PMACEKPBSA-N 444.457 4.824 0 40 IJAB COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 9289572 XUFCVZYUDZINAQ-DEOSSOPVSA-N 440.503 4.987 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2)N1C[C@@H](O)c1ccccc1 9292236 DZBDHUSWYFYFIV-DENIHFKCSA-N 431.875 4.725 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cccc4cccnc34)ccc2Cl)C1 9464560 ZZHOIZKMXIMOSZ-HNNXBMFYSA-N 443.956 4.561 0 40 IJAB CN(Cc1ccco1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 9509486 IZUUWCOGSYKBNX-UHFFFAOYSA-N 428.533 4.933 0 40 IJAB C[C@@H](O)CNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1 9573564 YVWNLOFYJFGGJR-CYBMUJFWSA-N 442.495 4.667 0 40 IJAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)C(=O)c2ccc(Cl)cc2)cc1 9581425 JEOXVWTUIRCGEZ-QFIPXVFZSA-N 426.921 4.947 0 40 IJAB CCOC(=O)[C@@H](Sc1nnc([C@@H](CC)N(C)C)n1Cc1ccccc1)c1ccccc1 9592062 BCAOUZJSSSBWNY-RTWAWAEBSA-N 438.597 4.736 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2[C@@H]2CCCC[C@H]2C)cc1 9662093 FMEZVMGZZMUUTN-OXQOHEQNSA-N 440.569 4.706 0 40 IJAB Cc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)c(C)c1 12254931 ZSBLECQMOHNEJP-UHFFFAOYSA-N 445.563 4.516 0 40 IJAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(C)cc3C)c2C)c(C)o1 12414679 SVBXMRIWYAVSHQ-UHFFFAOYSA-N 445.523 4.866 0 40 IJAB COc1ccc(CNc2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)cc1 12419579 SCUWBFGMMJDWJZ-UHFFFAOYSA-N 426.519 4.857 0 40 IJAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 12536474 HBAMDUYTZNDQOO-UHFFFAOYSA-N 442.441 4.863 0 40 IJAB Cc1cc(/C=C/C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c(C)n1Cc1ccco1 12596314 VZOGPAXBBBNOMV-BQYQJAHWSA-N 426.520 4.952 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1 12895168 OOPQQIAUCLHUBK-UHFFFAOYSA-N 439.556 4.986 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 12977127 PDODVRRSCCXSMO-UHFFFAOYSA-N 441.984 4.568 0 40 IJAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13015577 CIXOXWPJJIBSRW-MGNMYUMUSA-N 435.611 4.568 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)Nc1nc2ccccc2s1 13305764 HXKMAWCICLYRTK-DHDCSXOGSA-N 429.910 4.625 0 40 IJAB CC1(C)CC(N(Cc2ccc(OCC(=O)O)cc2)Cc2ccccc2F)CC(C)(C)N1 13992603 TYCGQWMLFKULOV-UHFFFAOYSA-N 428.548 4.601 0 40 IJAB CCCN1C(SCc2cccc(Br)c2)=NS(=O)(=O)c2ccccc21 15827166 FXOHBKZBLKTFLV-UHFFFAOYSA-N 425.373 4.657 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@@H]3C)c3ccccc3n2)cc1 16050414 FXFXUZOZQQZUQO-ROUUACIJSA-N 432.520 4.857 0 40 IJAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 16250029 BEHQIPUBFKTZAM-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccsc2)CN3C(=O)C(C)(C)C)c1OC 19081641 JORJWHCAZNVYIS-NJDAHSKKSA-N 442.625 4.628 0 40 IJAB COc1ccc(C(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3ccncc3)CC2)cc1 19084733 DWQSDQUUSBPHGM-UHFFFAOYSA-N 430.552 4.865 0 40 IJAB CCCOc1c(Br)cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1OC 19311712 PLHWQCKQNXLFIT-UHFFFAOYSA-N 447.329 4.626 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1ccc(Cl)cc1 19690058 VOKDDZRJCZHADX-QGZVFWFLSA-N 427.961 4.605 0 40 IJAB CCc1cc([C@H](c2ccccc2OC)N2CCOCC2)c(NC(=O)c2ccccc2)s1 19880720 AXIPXQWHTQSKNC-QHCPKHFHSA-N 436.577 4.993 0 40 IJAB COc1cc(-c2noc(-c3ccccc3NC(=O)/C=C/c3ccco3)n2)cc(OC)c1OC 22462035 NDVGUICONJFEKE-ZHACJKMWSA-N 447.447 4.674 0 40 IJAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1C(C)C)c1nc2ccccc2s1 22726182 UCPPYKQNRIKMMF-UHFFFAOYSA-N 438.578 4.732 0 40 IJAB O=C(Cn1cnc2c(-c3ccc(Cl)cc3)csc2c1=O)Nc1ccc(F)cc1F 23126776 FXXZVVYQKYKBHU-UHFFFAOYSA-N 431.851 4.695 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1OC 24912760 IETXLSCSGHKWCF-UHFFFAOYSA-N 425.510 4.835 0 40 IJAB O=C(c1cccnc1)N(C1CCN(c2ccccc2)CC1)C1CCN(c2ccccc2)CC1 28628035 LNXLTLYXEKCOJK-UHFFFAOYSA-N 440.591 4.862 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)c1 32116513 OMYWVZPZSGKLRJ-UHFFFAOYSA-N 429.108 4.552 0 40 IJAB CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1cc(C)nc2ncnn12 36619066 IKKYRDLMYNGMPZ-UHFFFAOYSA-N 449.536 4.714 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CN2CCCCCC2)cc1 38855894 JFHTWVFVZUJITR-UHFFFAOYSA-N 431.536 4.838 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1C 44902878 UXWWVZFRSZDZBV-HSZRJFAPSA-N 434.561 4.912 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(C(=O)OC)cc1 49005099 RQDAANAEXJUSSS-IBGZPJMESA-N 432.524 4.873 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(SC3CCCCC3)sc2-[n+]2ccccc2)cc1 57291988 VRKBDDBVRTUXBY-UHFFFAOYSA-N 431.628 4.986 0 40 IJAB C[C@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1nc(C2CC2)n(-c2ccccc2)n1 58018665 AZQALPRADLJQID-CYBMUJFWSA-N 437.443 4.578 0 40 IJAB Cc1cc(CN2CCN(c3nc(-c4cccs4)nc4sc(C)c(C)c34)CC2)no1 58175536 BBTMCYZLWCXRIP-UHFFFAOYSA-N 425.583 4.655 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccc(OC)c2)CC1 72345048 MVIPMLBRRSSQJD-UHFFFAOYSA-N 448.588 4.635 0 40 IJAB COC(=O)c1ccc(C)c(N(Cc2[nH]cnc2C)C(=O)c2csc(-c3ccccc3)n2)c1 84185489 PAJWGXIDELTTEK-UHFFFAOYSA-N 446.532 4.784 0 40 IJAB O=C1C[C@H](c2ccccc2Cl)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96115486 FZWHKSOURXMKAL-OAHLLOKOSA-N 434.831 4.966 0 40 IJAB biogenic Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc(C)c1Cl 102086234 WBHQJCHHXFAAQF-BGJURXJTSA-N 447.918 4.734 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 104748332 LSHIRHUDKAJAGG-ROQCDXFCSA-N 436.621 4.958 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(OC(C)C)cc1)S(C)(=O)=O 222667260 ZUXULNVLJLPQJS-UHFFFAOYSA-N 438.977 4.621 0 40 IJAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 222925096 RODPEEXAZDNUEX-NZQKXSOJSA-N 438.568 4.689 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 223060458 UFKQYNYASFPCHJ-RTBURBONSA-N 430.976 4.831 0 40 IJAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 223348317 DAMYLTDBHFIAAK-RUZDIDTESA-N 430.548 4.738 0 40 IJAB COC(=O)c1ccc(NCCc2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223415238 CFDIVQAUDMUQQV-UHFFFAOYSA-N 444.940 4.582 0 40 IJAB CCc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 223594740 ILNLNPPRSFYHPQ-FQEVSTJZSA-N 436.577 4.630 0 40 IJAB Cc1cccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 224492835 BGIDGYLMRPURQX-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)c1 224551234 SNQFLCPPMQSEJW-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 224576993 JNGYNNIELNPNSX-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 224590730 FCXHKNKTJRVAGR-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 225010071 KCNGHUHYLUAZFI-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225272312 AOVPTWKDFDWVHY-JOCHJYFZSA-N 448.966 4.972 0 40 IJAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C 225526908 LDGSMUUCEFWZAN-RPWUZVMVSA-N 447.608 4.521 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c1 225575270 XNOCZNGMTDFSMV-IBGZPJMESA-N 430.589 4.618 0 40 IJAB CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)CC1 225958041 WYJJEWILPLUUND-IBGZPJMESA-N 438.645 4.751 0 40 IJAB COc1cc(C(=O)O)cc(I)c1OCc1cccc2ccccc12 226325078 VXMMMSJQPWZHGM-UHFFFAOYSA-N 434.229 4.730 0 40 IJAB CCC(CC)C(=O)N1CCC[C@@H](c2nc(C)c(CC(=O)Nc3ccccc3F)c(C)n2)C1 257325049 WRFPSOXOCVSJMM-LJQANCHMSA-N 440.563 4.556 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCC1 408602854 JMBQPFOGDCWFHK-UHFFFAOYSA-N 446.878 4.704 0 40 IJAB O=C(O)CC[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 408610664 RCSNRSHDZCUBFP-VWLOTQADSA-N 446.522 4.857 0 40 IJAB O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)c2ccc(Br)cc2F)cc1 501900865 QMLBGJSIHMCOGB-UHFFFAOYSA-N 445.263 4.910 0 40 IJAB O=C(Nc1ccc(-n2cccn2)c(F)c1)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 516522461 IOVCUWGFEVOIKM-UHFFFAOYSA-N 433.340 4.607 0 40 IJAB CC(=O)N1C[C@@H]2CCC[C@@H](NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)[C@H]2C1 558319508 LUWDIQXDRQUALR-BULFRSBZSA-N 430.470 4.749 0 40 IJAB CC[C@@H]1CN(C)c2ccccc2CN1Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 674871031 GAZWTMUQRGCHTN-HXUWFJFHSA-N 429.524 4.931 0 40 IJAB CC(C)(C)OC(=O)[C@H]1C[C@H](NC(=O)c2ccc3nc(C(F)(F)F)cn3c2)c2ccccc21 1530505417 IDMCHIVLKCWGDC-IRXDYDNUSA-N 445.441 4.653 0 40 IJAB O=C(c1ccccc1C(F)(F)F)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1775973391 HXUMAZTUHSUXJT-STQMWFEESA-N 428.252 4.673 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCc1ccc(-c2cnn(C)c2)s1 1889249490 DMAPEJSUUVPHAX-UHFFFAOYSA-N 426.929 4.738 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C3CCCCC3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242824 SVLSFBXSHFIKOM-IKVMQTKTSA-N 431.584 4.798 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3ccccc3)cc2c1 923051 AVGPQUBDVXFDGG-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccc(C)cc4C)CC3)n2)c1 1350017 UJZLQNISLKWOOS-UHFFFAOYSA-N 438.622 4.955 0 40 IJAB CCc1ccc2c(c1)[C@]1(Oc3c(OC)cccc3[C@@H]3CC(c4ccc(F)cc4)=NN31)C(=O)N2 1407925 STOVDFZFUJDFKB-NVQXNPDNSA-N 443.478 4.745 0 40 IJAB CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1NC(=O)c1ccccc1 1692889 LJKAFLVOGFAUQO-UHFFFAOYSA-N 441.505 4.870 0 40 IJAB C[C@@H](O)c1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 2323283 ZCGFQXVEVHXCJB-RGYTYGDFSA-N 436.459 4.911 0 40 IJAB Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCc2ccccc2)c2ccccc21 2338571 XZFXTLPYBVLIKH-HAHDFKILSA-N 443.934 4.919 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1 2400107 LFEFDEMJOBBSDK-HXUWFJFHSA-N 447.516 4.601 0 40 IJAB O=S1(=O)c2ccccc2N[C@@H](c2ccc(Br)cc2)N1Cc1ccccc1 2502969 PHCOMMMUDONFDG-HXUWFJFHSA-N 429.339 4.764 0 40 IJAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@@](C)(CC(C)C)C2=O)c2ccccc21 2644053 HFDGIPDHFMABDK-SANMLTNESA-N 431.536 4.868 0 40 IJAB COc1ccc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)cc1OC 2745450 XSPKFTILFLYDCV-UHFFFAOYSA-N 443.324 4.824 0 40 IJAB Cc1sc2nc(SCC(=O)N(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 3266156 QLIFRTJXQLMCBG-UHFFFAOYSA-N 435.574 4.603 0 40 IJAB CC(C)(C)c1ccccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 3306375 SWPZRPRIXCRKQW-UHFFFAOYSA-N 445.592 4.764 0 40 IJAB Cc1c(CC(=O)NCCCOC(C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 4089321 JNQJGPUWDKHOJT-UHFFFAOYSA-N 425.525 4.509 0 40 IJAB biogenic C[C@@H]1Sc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)cc2NC1=O 8716102 QFXYYLLMNJOADX-CVEARBPZSA-N 446.528 4.970 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)s1 8827393 DCJJTFMJVAZLOX-SFHVURJKSA-N 437.908 4.919 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N3c4ccccc4C[C@H]3C)n2C(C)C)cc1 8989695 CNPUEBSEZWFXHH-IAGOWNOFSA-N 436.581 4.993 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)COc3ccc(Cl)cc3C)C(C)C)n2)cc1 9095270 FXWJPYJXJYSEIL-UHFFFAOYSA-N 429.904 4.523 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cccc(Cl)c1C)S2 9196920 ZAHFGISURUBCRB-RTBURBONSA-N 427.961 4.509 0 40 IJAB O=C(Nc1ccccc1Cl)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238289 LLZQJIISQSTCHP-UXHICEINSA-N 447.951 4.996 0 40 IJAB COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(C(C)C)cc1 9288862 XIVXVNOJRSYDTE-UHFFFAOYSA-N 427.508 4.773 0 40 IJAB Cc1c(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(=O)oc2c(C)c(O)ccc12 9304220 DXYPYENBGMBIEE-UHFFFAOYSA-N 448.544 4.674 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nc4ccccc4[nH]3)[C@H]2c2ccccc2)cc1 9468573 YPSRVNBEHQXKRB-GBXCKJPGSA-N 440.503 4.695 0 40 IJAB O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1ccc(-c2ccccc2)cc1 9569147 QFFIFYUPNFLPFH-UHFFFAOYSA-N 426.925 4.799 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)CCCSc3nc4ccccc4s3)CC2)cc1 9635583 WNOBMDACIKDXTM-UHFFFAOYSA-N 439.606 4.720 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 9667418 KXOIQAOVGAJFIL-QFIPXVFZSA-N 428.532 4.756 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)o1)N[C@H](c1ccc(F)cc1)c1cccs1 9788777 IVNZCOZJTSCHHA-OAQYLSRUSA-N 439.537 4.859 0 40 IJAB COc1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(OC)c1 9876741 YGICWTKOIYUCRE-UHFFFAOYSA-N 426.369 4.530 0 40 IJAB C[C@H](Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)N1CC(=O)Nc2ccccc21 9945596 NNSOYEAFTKLRRU-HNNXBMFYSA-N 428.517 4.749 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)COc2cc(C)cc(C)c2)cc1OCCC 11916600 VWMGMHUMXWLOKT-UHFFFAOYSA-N 439.512 4.949 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC(c1ccccc1)c1ccccc1 12639019 RPXNJZNIWOZYJN-UHFFFAOYSA-N 448.588 4.689 0 40 IJAB COc1ccccc1CNC(=O)[C@H](C)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 12772210 CMSQLGHDDDWAAZ-HNNXBMFYSA-N 444.000 4.843 0 40 IJAB Cc1ccc(-c2cc3nc(S[C@@H]4CCOC4=O)n(Cc4ccccc4)c(=O)c3s2)cc1 12807354 LOBVWMJFPMXSHH-LJQANCHMSA-N 448.569 4.889 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1NC(=O)CCc1ncc(-c2ccccc2)o1 12923980 BRQSGHHSCXFTOQ-UHFFFAOYSA-N 434.492 4.685 0 40 IJAB CCCCc1noc([C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2C[C@@H]2CCCO2)n1 13009268 XPXWEDDEEOVCKO-QAPCUYQASA-N 443.573 4.712 0 40 IJAB O=C(Nc1ccnn1Cc1ccccc1)c1cccnc1Sc1ccc2c(c1)OCCO2 13031068 ZZOMBSBVBDBRKZ-UHFFFAOYSA-N 444.516 4.501 0 40 IJAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2 14269406 BVHPYOQUIOUXHJ-UHFFFAOYSA-N 449.463 4.532 0 40 IJAB Cc1cc(C)n2nc(C(=O)Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)nc2n1 14596105 LYKQJGPKAPAFBB-UHFFFAOYSA-N 426.505 4.784 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nc3scc(-c4ccc(C)cc4)c3c(=O)[nH]2)cc1 15022995 DYMSUWXPIOLPLA-UHFFFAOYSA-N 449.557 4.893 0 40 IJAB COc1cccc(CNC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1 15778774 ADDKCKYVFLDFTJ-NRFANRHFSA-N 448.910 4.987 0 40 IJAB CCOc1ccc(C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 15781035 UFHUHPGOVNSVSM-OAQYLSRUSA-N 447.553 4.539 0 40 IJAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)ccc12 16042768 HVKPZSTWAJEFSZ-QGZVFWFLSA-N 449.569 4.606 0 40 IJAB biogenic O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(O)cc2)N1CCc1ccccc1 16736096 IAXICQCEKLXTLD-QFIPXVFZSA-N 431.875 4.940 0 40 IJAB Cc1cc2oc(C(=O)N(Cc3sccc3C)[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1C 16806212 VNXUHHITOAWOOT-QGZVFWFLSA-N 431.579 4.557 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)c3ccccc3F)CC1)N2 19084177 DWIOIARCDQYILC-ZWKOTPCHSA-N 434.506 4.863 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)CCCn4nc(C)cc4C)C3)noc2n1 19574042 IMMMXYZBKLLQPV-MRXNPFEDSA-N 449.477 4.550 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H](O)CN1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 19581647 PSRCSYBFNIBMGX-LEWJYISDSA-N 426.944 4.514 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CCc2ccccc2)CC1 19700273 UKOQWUUKBXIHGQ-UHFFFAOYSA-N 440.587 4.884 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccc(-c4ccc(F)cc4)cc3)C2)ncc1C(=O)N(C)C 19763642 OWEARTNJFUSOIE-QFIPXVFZSA-N 432.543 4.673 0 40 IJAB CC(C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 19860130 CMPFICRPHYSMQD-IBGZPJMESA-N 434.989 4.644 0 40 IJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20034663 IFUJVAFCHGSXDC-UHFFFAOYSA-N 444.984 4.839 0 40 IJAB CN1CCc2c([nH]c3ccccc23)[C@@H]1CC(=O)C[C@@H]1c2[nH]c3ccccc3c2CCN1C 20758165 STCPBUYCVAARLB-PLQXJYEYSA-N 426.564 4.757 0 40 IJAB biogenic Cc1ccc(-c2nn(C[C@@H](O)COc3ccc4ccccc4c3)c(=O)c3ccccc23)cc1 22759477 VSEQHXWGQGOGGM-HSZRJFAPSA-N 436.511 4.965 0 40 IJAB CCC(CC)c1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1 23055228 ABAUQTFNFSBAON-UHFFFAOYSA-N 436.584 4.556 0 40 IJAB CN(Cc1ccccc1NC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C1CCCCC1 23352618 VRTCUFUSTHNQQP-UHFFFAOYSA-N 434.989 4.760 0 40 IJAB O=C(Nc1ccncc1)C1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1 24701578 GTELZEYOWDZYGJ-UHFFFAOYSA-N 442.544 4.849 0 40 IJAB Cc1nn(Cc2ccc(C(=O)Nc3nc4c(s3)C[C@@H](C)CC4)o2)c(C)c1Br 28227828 YREKORMDMAYGAQ-JTQLQIEISA-N 449.374 4.737 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)C1(c2ccc(F)cc2)CCC1 32929450 MQWNSJJXJWTAMK-UHFFFAOYSA-N 442.487 4.826 0 40 IJAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(Cl)ccc1Oc1ccccc1 35153201 LIYKDASSAZCBOA-UHFFFAOYSA-N 437.927 4.599 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 39743693 OXJHSHJRCAJDMQ-UHFFFAOYSA-N 427.976 4.577 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)N[C@@H]1CCC[C@@H](OCC(F)(F)F)C1 40080992 MCSQUHONUWDWJM-HUUCEWRRSA-N 443.491 4.599 0 40 IJAB Cn1c(SCc2ccc(OCc3ccncc3)cc2)nnc1[C@H]1COc2ccccc2O1 48366705 RBFMEOCIXUSTHW-JOCHJYFZSA-N 446.532 4.594 0 40 IJAB CCOC(=O)c1ccc(Nc2c(C(=O)N3CCCC[C@@H]3C)cnc3nc(C)ccc23)cc1 49005193 JOFCZDSJMWUHQZ-KRWDZBQOSA-N 432.524 4.873 0 40 IJAB COc1cc(CNC(=O)c2ccccc2Oc2cccnc2)ccc1OCc1ccncc1 57265115 OHLJHEXVHCXNGK-UHFFFAOYSA-N 441.487 4.787 0 40 IJAB COc1cc(NC(=O)N[C@H](c2cccs2)C(C)(C)C)c(C(=O)N2CCCC2)cc1OC 58393818 LLDBMFVGFNFUEE-HXUWFJFHSA-N 445.585 4.910 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2cc(F)ccc2NC(=O)c2ccccn2)c1C 60362379 QJDOFFIXBIFZBW-UHFFFAOYSA-N 427.501 4.507 0 40 IJAB CN(C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)C1CCCCC1 67207463 OEOIJWHRAAANNP-UHFFFAOYSA-N 443.345 4.759 0 40 IJAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)CCCOc3cccc4ccccc34)c2)n1 69972028 LARSHQHMARDIPP-UHFFFAOYSA-N 427.504 4.950 0 40 IJAB OCCCn1cc(CN2CCC[C@H]2c2cccc(Nc3ccccn3)n2)c2ccccc21 72375758 WDICLCNBTJKFNQ-DEOSSOPVSA-N 427.552 4.894 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC)cc1 222583256 QOZRYBHTMVUZPK-AREMUKBSSA-N 446.566 4.707 0 40 IJAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(Cc4ccccc4Cl)C3)n2)cc1 222596928 GSAOYEWUKMDUAY-HXUWFJFHSA-N 438.959 4.569 0 40 IJAB C[C@@H](NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)OCCO2 222716650 CHOUXTYASMEOEA-OAHLLOKOSA-N 449.378 4.854 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 223121559 IJGGSBIOQRYKJI-HXUWFJFHSA-N 432.564 4.593 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 223516357 DATQGESUJMKHFJ-NRFANRHFSA-N 426.626 4.604 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223978172 UTUXTXQTYPSGDD-VWLOTQADSA-N 446.616 4.945 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 224059880 WPYBEGBEVBQEBZ-UHFFFAOYSA-N 434.577 4.737 0 40 IJAB Cc1cc(C(=O)NC(C(C)C)C(C)C)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224217280 GIJSWZSRZJDLEM-UHFFFAOYSA-N 437.005 4.884 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1)S(=O)(=O)c1ccc(C)cc1 224457733 WWGAMCWVOBWUHL-UHFFFAOYSA-N 444.503 4.736 0 40 IJAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 224524701 PFCRQOIILWLRNL-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224954081 RGHJIVRSUBJAJD-GOSISDBHSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225073028 HQVQUVVNJFVIMF-NRFANRHFSA-N 433.017 4.907 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225222954 DTGTYFRAHPNABG-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225642473 NUGFSBOFBCOHQK-RUZDIDTESA-N 448.994 4.885 0 40 IJAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225682641 QNHKWSUDWGBDCE-SFHVURJKSA-N 433.017 4.558 0 40 IJAB CCOc1cc(C(=O)Nc2cc(C)c(O)c(Br)c2)cc(OCC)c1OCC 226242778 UUKJRSZGVXBBSO-UHFFFAOYSA-N 438.318 4.912 0 40 IJAB Cc1cccc(C2(C(=O)N3CCC[C@H](Cc4cccn5ccnc45)CC3)CCOCC2)c1 257211406 BYTORIBVQOERJS-QFIPXVFZSA-N 431.580 4.562 0 40 IJAB CC[C@H](C)NC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC(C)C)c2)CCOCC1 257234170 GSLNXHVGGYFTTP-FQEVSTJZSA-N 436.596 4.746 0 40 IJAB Cc1cccc(C2(C(=O)N3CCC[C@@H](Cc4cccc5[nH]ncc45)CC3)CCOCC2)c1 257236193 HBDMGLSPNNKCRK-OAQYLSRUSA-N 431.580 4.791 0 40 IJAB COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3)CO4)CCCC2)cc1 257260034 LBCAJHHWXDTFDS-DEOSSOPVSA-N 435.564 4.736 0 40 IJAB COc1ccc(CC(=O)Nc2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1OC 408713054 ILYKZEHPEWJIBW-UHFFFAOYSA-N 438.549 4.726 0 40 IJAB COc1ccc(CSc2nc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)cc1 408749690 ITPLMIXMDVWSMP-VUEDXXQZSA-N 448.569 4.909 0 40 IJAB COC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 409140795 SMNVMLPXXJZHLH-GRSHGNNSSA-N 440.908 4.704 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)cc1 409178953 LCDBHRQWKRUNQT-UHFFFAOYSA-N 427.840 4.607 0 40 IJAB O=C(Nc1c(Cl)cccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409238459 ADWRMJDAIYKZLM-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB CN(c1ccccc1C(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 409327402 JOFNCUPWQLKYOB-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)C2CCCCC2)c(C)c1 409367425 XZQHSZMMDQAUAB-UHFFFAOYSA-N 432.561 4.713 0 40 IJAB C[C@H](NC(=O)c1ccc2c(c1)OCCCO2)c1cccc(NC(=O)Cc2ccccc2F)c1 611922687 OXFWGYNNFTXCML-KRWDZBQOSA-N 448.494 4.659 0 40 IJAB CC(C(=O)N1CC[C@@]2(C1)CN(c1cccc(F)c1)C(=O)O2)(c1ccccc1)c1ccccc1 1848355910 SXKPYBUHJRTXRU-HHHXNRCGSA-N 444.506 4.760 0 40 IJAB Cc1cccc(NC(=S)N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c1 836692 VZZXRLUZRXGHPG-INIZCTEOSA-N 430.788 4.716 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)c(C)c(S(=O)(=O)c2ccccc2)c1 855871 CLKRJAFCQOGGBB-UHFFFAOYSA-N 435.954 4.590 0 40 IJAB COc1ccc2cc(CN(Cc3ccccc3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 879621 LCEJEQXJNCKQID-UHFFFAOYSA-N 443.572 4.614 0 40 IJAB COc1cc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)cc(OC)c1 903008 ATGXWQJRBVMCAU-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccccc1OC(F)F 945360 PFWBTLNGEAKLOZ-UHFFFAOYSA-N 438.455 4.962 0 40 IJAB O=C1/C(=C\c2cc3c(cc2Br)OCO3)SC(=S)N1C1CCCCC1 970593 RXGDKTBFZJNXTO-VIZOYTHASA-N 426.357 4.712 0 40 IJAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)c1cccc(Cl)c1 986266 VDRWJWNLEATANY-HNNXBMFYSA-N 447.874 4.564 0 40 IJAB CCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OCC 2143080 GAPROCQCHHHMAD-JOCHJYFZSA-N 439.581 4.614 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)C(C)C)nn32)cc1 2209272 JCCIPEXPRXLJRT-OALUTQOASA-N 425.920 4.681 0 40 IJAB COc1ccc(CCNC(=O)C[C@H](c2ccccc2)c2cc(Cl)ccc2O)cc1OC 2401798 IEIPENLXEZMDDY-HXUWFJFHSA-N 439.939 4.944 0 40 IJAB COc1ccc(-n2c(SCc3c(C)noc3C)nc3sc4c(c3c2=O)CCC4)cc1 3262040 YGVUYLPVOBAKHF-UHFFFAOYSA-N 439.562 4.842 0 40 IJAB Cc1c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)oc2ccccc12 4183527 BGCQKLUVADWQHS-HXUWFJFHSA-N 425.550 4.694 0 40 IJAB Cc1cc2c(cc1C)n([C@H]1CC(=O)[C@H]3OC[C@@H]1O3)c(=S)n2Cc1ccccc1Cl 5226022 RFAHFSKNQAUVLL-JBACZVJFSA-N 428.941 4.746 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4ccsc4n3)cc2)cc1 8603688 VFJPEMRXHFFIJV-UHFFFAOYSA-N 433.533 4.885 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 8763823 MPNFCRMMSSJXAV-HBMCJLEFSA-N 438.405 4.757 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2cccc(O)c2)N(Cc2ccc(F)cc2)C3=O)c1 8845162 KAWDGYDMZDLWPI-DEOSSOPVSA-N 443.478 4.989 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(C)n(C)c4ccccc34)C2=O)cc1 9234188 RVZGBOMNSTWFJX-FYJGNVAPSA-N 433.533 4.724 0 40 IJAB Cn1c(SCc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)nnc1C1CC1 9464982 AAHNOGJZODPYBD-UHFFFAOYSA-N 429.958 4.603 0 40 IJAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 9892412 ODJAFHIRCJAQJP-QHCPKHFHSA-N 449.551 4.892 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3OC)n3ncnc3N2C(=O)c2ccccc2)cc1 10060447 KMIOXJIUOJPNRP-XZOQPEGZSA-N 440.503 4.677 0 40 IJAB Cc1ccc2sc(N(Cc3ccccn3)C(=O)[C@H]3COc4ccccc4O3)nc2c1C 10187705 SQGKORPIQITOEY-HXUWFJFHSA-N 431.517 4.681 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccccc2[nH]1 10629531 KCUXSAAXLVAWIL-OAHLLOKOSA-N 429.851 4.761 0 40 IJAB O=C(COC(=O)c1ccc(-c2ccccc2Cl)o1)Nc1ccccc1N1CCCC1=O 10713322 BZYONRSCLCUTTM-UHFFFAOYSA-N 438.867 4.522 0 40 IJAB COc1cccc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)c1 12414519 OEKMHBHTJSXHIR-UHFFFAOYSA-N 437.858 4.503 0 40 IJAB C[C@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(C(C)(C)C)cc1 12907826 XVBQSTSDVWOZDQ-HNNXBMFYSA-N 447.564 4.938 0 40 IJAB Cc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 12917902 NQOSWGJDOSXJPC-QGZVFWFLSA-N 426.925 4.527 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1csc(COc3ccc(Cl)cc3)n1)CC2 12953002 RZWVKDZKUGIAIK-UHFFFAOYSA-N 444.940 4.591 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1ncc(-c2ccccc2F)o1 13012203 SKFAIBCTKBAUAR-UHFFFAOYSA-N 443.906 4.862 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 13613339 SWMLNHBROQSPFQ-QGZVFWFLSA-N 440.952 4.513 0 40 IJAB O=C1OC(c2cccs2)=N/C1=C1/C=C(c2ccc3c(c2)OCCO3)Oc2ccccc21 13629675 LDDLOIKXVCUCML-JWGURIENSA-N 429.453 4.668 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713825 TYZYVJZKYLUAKL-QFIPXVFZSA-N 438.549 4.971 0 40 IJAB C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 13849570 UNBFMHBPEMSHBO-LBPRGKRZSA-N 437.352 4.993 0 40 IJAB CCOc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 15781033 UFHUHPGOVNSVSM-NRFANRHFSA-N 447.553 4.539 0 40 IJAB COc1ccc(-c2ccc(CCC(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)o2)cc1 16234860 OHFCHVJEKLSFFF-SFHVURJKSA-N 430.508 4.688 0 40 IJAB CN(C)CC(C)(C)CNC(=O)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1 19084991 HXFYEGQHRCAVCR-UHFFFAOYSA-N 444.566 4.675 0 40 IJAB Cc1ccc(-c2cccc(C[C@@]3(C(=O)N(C)C)CCN(C(=O)c4ccc(C)nc4)C3)c2)cc1 19212588 QAVWBBCPASEJTK-NDEPHWFRSA-N 441.575 4.529 0 40 IJAB CCc1ccccc1Nc1nc([C@@H]2CCCN(C(=O)c3c[nH]nc3C)C2)c2sccn12 19523093 ZAQJZUKLKLQSQI-QGZVFWFLSA-N 434.569 4.753 0 40 IJAB CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccccc2)C1 19526177 RXGLHMNYDZLEMC-NDEPHWFRSA-N 441.575 4.692 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19696205 WZPYENRMPBLBRN-QFIPXVFZSA-N 432.568 4.508 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860353 BGXQDPYOHMSGHF-HXUWFJFHSA-N 449.016 4.645 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21 20103575 IGVLRHYAKBJRAL-NRFANRHFSA-N 445.910 4.510 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)CC1 20241858 RBUNUBIRXABBPY-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)c1 20412253 VVLPFIASQHSIPR-UHFFFAOYSA-N 426.538 4.702 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(CC)cc1)S2 20445881 VNYVDCVYVAETGH-UXHICEINSA-N 441.988 4.844 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C)cc4C)cc3n2)cc1Cl 20610873 OREKACKNQPEAMW-UHFFFAOYSA-N 436.899 4.717 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Cl)c2)n2c1nc1ccccc12 20638407 XGYVWIHICWWXPS-WOJBJXKFSA-N 425.916 4.605 0 40 IJAB O=C(CCN1CCN(Cc2ccc(Cl)s2)CC1)Nc1c(Cl)cccc1Cl 22931087 MVMFSVZJSSTPFA-UHFFFAOYSA-N 432.804 4.855 0 40 IJAB COc1cc(/C=C/C(=O)OC[C@H]2CC2(Cl)Cl)ccc1OCc1c(C)noc1C 23220772 HUBSNJKHYWSMQW-KEDPEKRHSA-N 426.296 4.629 0 40 IJAB Cc1cc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)c(C)n1C1CC1 23936658 WOLXLKFUWHCMNL-UHFFFAOYSA-N 436.581 4.501 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)cc1OC 25618175 XZUKKGHHWXWLAT-IBGZPJMESA-N 442.462 4.933 0 40 IJAB Cc1cc(=O)c(C(=O)Nc2nc(-c3cccs3)cs2)nn1-c1ccc(Cl)cc1 26364066 SISQZDFJXPYMRM-UHFFFAOYSA-N 428.926 4.632 0 40 IJAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCO[C@@H](c3ccccc3)C2)c1 27907683 DOZJNXKLASGCGH-RUZDIDTESA-N 439.515 4.762 0 40 IJAB COc1cccc(OC)c1C(=O)Nc1c(C)nn(Cc2ccc(Br)cc2)c1C 28228983 HJDUSAYTLSGVER-UHFFFAOYSA-N 444.329 4.580 0 40 IJAB COc1ccc2nc(C)c(C(=O)N(C)Cc3cc(Br)ccc3OC)cc2c1 30916730 JSLUAFJIVPXGPX-UHFFFAOYSA-N 429.314 4.595 0 40 IJAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C1CCN(C(=O)C2CC2)CC1 32750604 JSCLZSJWAYPBQP-OAQYLSRUSA-N 449.982 4.718 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1cc2ccccc2o1)[C@@H]1CCCN(C(=O)c2ccco2)C1 32901022 GGZULWWAXZNRCN-YKSBVNFPSA-N 428.488 4.784 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)cc1 33026055 VUCXCAXJEDOSON-UHFFFAOYSA-N 445.544 4.621 0 40 IJAB Cc1ccc(NC(=O)c2sc(=S)n3c2nc(O)c2cc4c(cc23)OCO4)cc1C 33251509 IONHCZATUGKILN-UHFFFAOYSA-N 425.491 4.582 0 40 IJAB Cc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@H](c2ccc3nccnc3c2)C1 36393649 ZSIUGBCAOXAPBY-DEOSSOPVSA-N 446.507 4.617 0 40 IJAB CN(C[C@@H]1CCCN(C(=O)CCc2ccc(-c3ccccc3)o2)C1)C(=O)OC(C)(C)C 48302987 MZLVVQYFJVQJRR-IBGZPJMESA-N 426.557 4.985 0 40 IJAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1 57487414 IWSLPGPYGBKSFU-UHFFFAOYSA-N 449.601 4.896 0 40 IJAB CCN(CC)[C@H](C)CCN1N=C(c2ccc(OC)cc2)Cn2c(cc3ccccc32)C1=O 57740512 WRWGNSZBSKWLGN-LJQANCHMSA-N 432.568 4.630 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)[C@H]2CC=CCC2)CC1 72345133 DGMAOLYUCJOTOB-QFIPXVFZSA-N 430.592 4.916 0 40 IJAB FC(F)(F)Oc1ccc(CNC[C@H]2Cn3c(-c4cccc(Cl)c4)cnc3CO2)cc1 96269371 XXJAFAMNHHPPIC-SFHVURJKSA-N 437.849 4.791 0 40 IJAB biogenic,in-vitro O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 97542442 IRVFGNBCJAZUMG-FNORWQNLSA-N 425.897 4.653 0 40 IJAB CC(C)c1ncc(CNC[C@H]2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)CC2)cn1 100658022 YOWZENTZZLHTJF-TYKWCNGQSA-N 445.611 4.914 0 40 IJAB O=c1/c(=C\c2cccs2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 142859248 XGOSTEPJITZNJS-YJADQXIJSA-N 444.556 4.519 0 40 IJAB CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222806601 IAQRJLUZBWWOCU-MOPGFXCFSA-N 427.913 4.686 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 222944602 APVSAQISKVELBO-QHCPKHFHSA-N 438.612 4.737 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 223081311 AVUXFUIGWPFQBO-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223178229 GRMMNWVYWBBMKZ-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223449640 IALRRVYYIVMLEY-SANMLTNESA-N 444.575 4.771 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223562983 GLOBPIZRNDKFTP-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 223814638 GIWQYKHQQQJCGM-QGZVFWFLSA-N 431.001 4.908 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C 223866670 OOHREXUJJJJILB-INIZCTEOSA-N 437.367 4.542 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CC1 224005396 JFEYOPFAUSBICB-XZOQPEGZSA-N 432.549 4.741 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2C)cc1 224136691 MVBJVNUQBMXUID-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB CN(c1ccc(C(=O)NCc2ccccc2)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224244842 LBJVANICFRATGT-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 224552126 GQIOISPZTDPOMH-HSZRJFAPSA-N 426.626 4.808 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCC1CCCCC1 224564668 KBKQHFLIZVLIBR-UHFFFAOYSA-N 426.582 4.682 0 40 IJAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1ccccc1OC 224574439 FPTKDHZXKRRQRT-UHFFFAOYSA-N 435.520 4.654 0 40 IJAB CCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 224604541 CLMXAUCDJKHVBW-UHFFFAOYSA-N 439.533 4.511 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 224643782 OXZSSDPTZHJTJQ-CQSZACIVSA-N 425.331 4.617 0 40 IJAB CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(Br)cc1 224737098 RRIYGRASUGJRDA-UHFFFAOYSA-N 437.128 4.566 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 224912792 CEHGPOQRRCBMGJ-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1Cl 224955427 NDBLSWCLSZJCGL-NHCUHLMSSA-N 426.973 4.876 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 225406674 JRODIMYTYSROGZ-VQTJNVASSA-N 448.563 4.559 0 40 IJAB CCOC(=O)c1cc(NC(=S)NCCCSc2ccc(OC)cc2)ccc1Cl 225803615 LVNWNQCSYHLOBF-UHFFFAOYSA-N 439.002 4.994 0 40 IJAB OCCOc1cccc(CN2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)c1 257209371 BQCUKISRWYDIJB-LADGPHEKSA-N 443.971 4.606 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)[nH]n1 257255817 KIZKJEYYSDERJI-INIZCTEOSA-N 426.948 4.959 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(C)nc4onc(C)c34)o2)c1 257268333 MLEZKMBCCMQYNP-NRFANRHFSA-N 446.507 4.794 0 40 IJAB CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Cl)c3ccccc32)c1 408919461 YFLLLPCDSSHHQO-VUUXHMSQSA-N 427.887 4.636 0 40 IJAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1cccc(Cl)c1)C2 643559306 DGINOABUANKJFC-RUZDIDTESA-N 440.971 4.945 0 40 IJAB O=C(C1CCC(c2ccccc2)CC1)N1CC[C@H](Oc2cncc(Br)c2)C1 647790850 MKEQXFFTESQDGE-QLOJAFMTSA-N 429.358 4.798 0 40 IJAB CCN1C(=O)C[C@@H](C(=O)N2CC(Cc3ccccc3C(F)(F)F)C2)[C@@H]1c1cccc(C)c1 1630888395 XGKLLBOZRHBLMJ-OFNKIYASSA-N 444.497 4.624 0 40 IJAB Brc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)cc1 633937 VBJCFRBXAOWCOU-CVEARBPZSA-N 434.135 4.949 0 40 IJAB O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1)N1CCCc2ccccc21 719153 RLOIQDFXGWGVPW-UHFFFAOYSA-N 428.826 4.870 0 40 IJAB O=C(Oc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 793042 JSUUFWDELVWBDL-UHFFFAOYSA-N 428.337 4.777 0 40 IJAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4nc5c(s4)CCCC5)c23)C1 928903 YDEXNNKPWXNSPT-NSHDSACASA-N 430.624 4.882 0 40 IJAB CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC 2502989 RYRJJMZPXWWPIG-DEOSSOPVSA-N 438.549 4.799 0 40 IJAB C[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3358264 MLYSXSFZPIKPID-SNVBAGLBSA-N 426.350 4.870 0 40 IJAB O=C(COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)c1ccccc1)c1ccc(Br)cc1 4179263 CMCWEFUSUQTTGL-SEONNTABSA-N 441.321 4.720 0 40 IJAB CC1=C(C(N)=O)[C@@H](c2ccc(C(C)C)cc2)n2nc(SCc3ccccc3F)nc2N1 4574826 QJBVFZXJAZBSMZ-HXUWFJFHSA-N 437.544 4.607 0 40 IJAB CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(Br)cc1 4786920 CBXDYSKHIAMELZ-FQEVSTJZSA-N 439.357 4.956 0 40 IJAB N=c1nc(-c2ccccc2)c(-c2ccccc2)nn1CC(=O)c1ccc(Br)cc1 5662544 GKINUAUIAMEPGK-UHFFFAOYSA-N 445.320 4.737 0 40 IJAB CCCOc1c(Cl)cc(/C=C/C(=O)N[C@@H](CC(=O)OC)c2ccccc2)cc1OC 8729079 YBNVHEBAIYSGSK-VYENPZKTSA-N 431.916 4.571 0 40 IJAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2ccc(C3CCCCC3)cc2)C1=O 9125150 GIFOIOMAICMSCH-AREMUKBSSA-N 434.536 4.783 0 40 IJAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1-c1ccccc1 9207467 IPYXKFBYOYMGFF-OAHLLOKOSA-N 448.504 4.684 0 40 IJAB CCCCOc1ccc(C(=O)N(c2ccc(C)c(Cl)c2)[C@H]2C=CS(=O)(=O)C2)cc1 9415713 DWMZYDNVHQBHLM-IBGZPJMESA-N 433.957 4.785 0 40 IJAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)Cc2ccccc2)cc1OC 9426363 NLISOQLIYYFGGT-VWLOTQADSA-N 427.504 4.983 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1 9459470 MADOTNJMXTVGKO-UHFFFAOYSA-N 433.537 4.583 0 40 IJAB O=C(/C(=C/c1ccc(O)cc1)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)N1CCCC1 9481542 SZSKAZJZWDDXIV-XMHGGMMESA-N 443.528 4.520 0 40 IJAB C[C@H](NC(=O)CSc1nnc(NCc2ccccc2)s1)C12CC3CC(CC(C3)C1)C2 9510162 PESVXXMBECYWPA-KZZKVKKMSA-N 442.654 4.963 0 40 IJAB O=C(c1ccco1)N1CCCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21 9569385 RFTMJZBLHXUAAT-UHFFFAOYSA-N 432.501 4.827 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCC1 10275900 LJLGRMBOKDQHRL-GOSISDBHSA-N 428.598 4.568 0 40 IJAB COc1cccc(OCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)c1 12062151 KFTKVKLWDUZYNY-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB COc1ccc(CC(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)c(OC)c1OC 12759266 SBVZYYZZBPQGFO-KTVWHRCTSA-N 443.543 4.668 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1cc(C)ccc1C 12869090 YPUVIFVLHBUZRW-OAQYLSRUSA-N 436.581 4.848 0 40 IJAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12887309 CGEZSKIJTFOSOH-FMIVXFBMSA-N 430.470 4.616 0 40 IJAB CN(CCC(=O)Nc1c(Cl)cccc1Cl)CC(=O)Nc1ccccc1C(F)(F)F 12974840 DQQFXWHUIVWMQD-UHFFFAOYSA-N 448.272 4.911 0 40 IJAB COc1cccc(CN(C)C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1OC 13027917 KVIHIHHINGFWAF-UHFFFAOYSA-N 427.504 4.829 0 40 IJAB Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)Nc3nc(C)cs3)n2C(C)C)c1 13568867 VLZBLQYDPRSKPD-MRXNPFEDSA-N 445.614 4.939 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccco3)c2NC(=O)CC(C)C)cc1 13684646 MTTFLYPSIYBEGH-UHFFFAOYSA-N 428.554 4.872 0 40 IJAB CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1 13947459 FRXZAQMVOXSNBB-UHFFFAOYSA-N 449.787 4.556 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(Br)c3)o2)cc1 14200507 RYUBAEUDJNXGOC-LBPRGKRZSA-N 446.326 4.821 0 40 IJAB Cc1nc(-c2ccc(NC(=O)CSc3nnc(C)n3Cc3ccccc3)cc2)cs1 14230547 KMPRZBACOBNOQD-UHFFFAOYSA-N 435.578 4.798 0 40 IJAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3c(C)cccc3C(C)C)CC2=O)cc1Cl 14739530 NGNCXSVINRJKRM-HNNXBMFYSA-N 430.932 4.781 0 40 IJAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3c(C)cccc3C(C)C)CC2=O)cc1Cl 14739531 NGNCXSVINRJKRM-OAHLLOKOSA-N 430.932 4.781 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCc2ccccc21 14909182 DZWIEAKVGNLZIJ-UHFFFAOYSA-N 430.508 4.755 0 40 IJAB COc1cc(C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc(OC)c1OC 16992051 CWVANNDZQLCVGE-UHFFFAOYSA-N 446.956 4.770 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C)s2)nc(C2CC2)n1 19217071 XWPCJBBXPFTGRT-LJQANCHMSA-N 431.565 4.961 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccc2)C1 19448835 IHAIBKLFCFXLSK-MUUNZHRXSA-N 441.575 4.738 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cc(C(C)C)no4)C3)noc2n1 19521980 IROMWRUTXFPPAD-LBPRGKRZSA-N 436.434 4.935 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1-c1ccc(CNC(=O)C2CCCCC2)cc1 19586499 QJAXZADRQCUPBY-UHFFFAOYSA-N 430.552 4.545 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 20034947 HYYDCQBKOXBEOM-UHFFFAOYSA-N 436.577 4.993 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 20110536 WIUUUEFTYJOVGC-UHFFFAOYSA-N 436.577 4.993 0 40 IJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20454717 GYWUGSHQUUZZLU-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB COc1cc(CNC(C)(C)CC(C)(C)C)ccc1OCc1nnnn1-c1ccc(C)cc1 22108328 UOKZEJKEWRYCAQ-UHFFFAOYSA-N 437.588 4.863 0 40 IJAB CSc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)c1 22389312 VOHSQGGZFVQWFN-UHFFFAOYSA-N 448.516 4.521 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431607 BQOCQSNTQOZQQW-IBGZPJMESA-N 440.540 4.515 0 40 IJAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 23119143 BEEAPKWVAORPDZ-UHFFFAOYSA-N 436.512 4.590 0 40 IJAB C[C@H](NC(=O)Nc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182691 JMUYSAXUESGRJN-FDDCHVKYSA-N 438.572 4.961 0 40 IJAB CCN(CC)[C@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccccc1Cl 28288950 IVSHRILGUQHHHH-GOSISDBHSA-N 433.335 4.913 0 40 IJAB Cc1nn(C)c(C)c1CCC(=O)Nc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 29770219 SURGRFGKXGKVNT-UHFFFAOYSA-N 439.585 4.716 0 40 IJAB Brc1ccc(-c2nnc(CN(Cc3cccs3)C[C@H]3CCCO3)o2)s1 32772747 MHWKOBFDEKSYSD-GFCCVEGCSA-N 440.388 4.803 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 38756390 SCYSXKIQGCZSIH-QGZVFWFLSA-N 426.991 4.635 0 40 IJAB C[C@@H](NC(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1)c1ccccc1 40142835 MIGDILZCNYANGJ-CQSZACIVSA-N 427.298 4.810 0 40 IJAB c1ccc2nc(Nc3ccc4c(c3)OCCO4)c(Nc3ccc4c(c3)OCCO4)nc2c1 40383987 OERWXIHXFCDSPP-UHFFFAOYSA-N 428.448 4.659 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44902416 JCOYEPKAJZCROB-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c(C)c1 57487534 LWANANYWCTYYPN-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB O=C(Nc1ccc(N2CCSCC2)c(Cl)c1)c1cnn2c(-c3ccccc3)ccnc12 58166332 WFGKRKQLOWUTNM-UHFFFAOYSA-N 449.967 4.855 0 40 IJAB COc1cc(CN2CCC(Cc3ccccc3-c3ccccc3)(C(N)=O)CC2)cc(OC)c1 72345108 GMVZKZNYOQFTFO-UHFFFAOYSA-N 444.575 4.681 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2ccc3ncccc3c2)C1 72352458 SAYDPTZVLFZRFF-HXUWFJFHSA-N 445.588 4.815 0 40 IJAB O=C(Cc1cccs1)Nc1ccccc1NC(=O)CC1(C(F)(F)F)SCCS1 89814136 BTPQUQVXKGFSBT-UHFFFAOYSA-N 446.541 4.997 0 40 IJAB COc1cccc(-c2noc(CNC(=O)CSCc3c(Cl)cccc3Cl)n2)c1 95482232 CLSYLDRJINQCLA-UHFFFAOYSA-N 438.336 4.602 0 40 IJAB NC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)c2cc3ccccc3o2)CC1 100688335 NRQCBJSEDCKJRN-GASCZTMLSA-N 433.533 4.845 0 40 IJAB O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 102083493 MIUNNSDNXBZMPS-FFUSXRSHSA-N 447.362 4.545 0 40 IJAB CCOCCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC)c(OC)c1)CC2 102957665 KAAYSXPMBJXSSK-OBGWFSINSA-N 433.504 4.932 0 40 IJAB C[C@H](c1cc2ccccc2o1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 105715591 JGGBCVUNYOKBQR-VLIAUNLRSA-N 445.441 4.732 0 40 IJAB Cc1nc(-c2ccc(OCC(C)C)c(-c3nc(C)c(C(=O)O)s3)c2)sc1C(=O)O 113901947 ZMFUVKAZLYEVBM-UHFFFAOYSA-N 432.523 4.982 0 40 IJAB COC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O 205693180 BMTMFTGQHABBLV-FYJGNVAPSA-N 433.485 4.628 0 40 IJAB COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c1OC 215051549 FHFNCMBHXKHKLT-MHWRWJLKSA-N 434.311 4.703 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc2ccccc12)S(C)(=O)=O 222887683 NTCCBRVJRLUJDM-UHFFFAOYSA-N 444.984 4.664 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223116621 MJYHGYKAVQUBHF-FCHUYYIVSA-N 446.588 4.517 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223920104 RCTUOWOSJWACFC-LBPRGKRZSA-N 445.749 4.882 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3Cl)c2)cc1 224079139 ANBBYAPDPQWWIC-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 224350260 PGAZSFFZYRYTIV-OAQYLSRUSA-N 430.976 4.786 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)ccc3C)cc2)cc1 224555713 BNHYVFJDEVTGGU-LJQANCHMSA-N 438.549 4.819 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224819722 TVMQYODXOUDMTR-SFHVURJKSA-N 428.573 4.784 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 225166851 XYUNWDHEAWMYFP-IBGZPJMESA-N 430.976 4.669 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(-c2csc(-c3ccncc3)n2)cc1 225335717 UOUQSAHVGBUQEM-UHFFFAOYSA-N 437.546 4.990 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2cccc(OC(C)C)c2)cc1 225371294 DAFHXRVYKBUZCH-BWAHOGKJSA-N 446.547 4.895 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225527147 DFZPMTABMGULJG-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 225666062 QRYMDDUCFRBPCZ-PGRDOPGGSA-N 428.548 4.543 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 225693283 RVJPNUNFXJJUHJ-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cn1c23 225862529 QHZPAWRCKBJZOU-OAHLLOKOSA-N 446.938 4.552 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2C)cc1C 408546131 CJYVAAIKDZBGCX-UHFFFAOYSA-N 434.627 4.674 0 40 IJAB Cc1ccccc1-n1nc(C(=O)NCc2ccccc2)nc1-c1ccc(Br)cc1 408692412 LYVNPCCOEABIIM-UHFFFAOYSA-N 447.336 4.935 0 40 IJAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409018572 XFTZKVXOOUJOQQ-OOWUWCJESA-N 440.521 4.548 0 40 IJAB CCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1C(C)C 409208308 CAZIVCIXSXAVAF-OJSPLJLUSA-N 444.597 4.954 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1Br 409329298 DIDFBDRETAGOGG-WQRHYEAKSA-N 446.322 4.767 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCC2 585655874 YJEPYGBKNBQERC-NRFANRHFSA-N 448.544 4.523 0 40 IJAB COCC[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 1544813727 MYFCEKNQKFYDKJ-IBGZPJMESA-N 445.441 4.582 0 40 IJAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2ncnc3sc4c(c23)CCC4)C1=O 706749 NVGZPDLNYQDLPN-KRWDZBQOSA-N 441.553 4.633 0 40 IJAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)N5CCCc6ccccc65)nnc4c23)C1 929627 SQEAAUNCVAUYMK-AWEZNQCLSA-N 449.605 4.535 0 40 IJAB CCOc1ccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc2c1 1296355 ZVCIQGRKYAUFKK-NRFANRHFSA-N 443.956 4.706 0 40 IJAB COc1cccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4)N3C2=S)c1 1322239 UCKCPSODOHUIHD-VWNXMTODSA-N 439.540 4.824 0 40 IJAB biogenic,in-vitro CCC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc1 1326505 CZKJGMYFWGHPHD-PBHICJAKSA-N 447.417 4.737 0 40 IJAB O=C(NC1CCCC1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)c1ccco1 1380036 NBKCKBHVZKHNFO-NRFANRHFSA-N 426.513 4.923 0 40 IJAB O=c1c(-c2ccccc2)[n+]([O-])c2ccccc2n1OCc1ccc(Oc2ccccc2)cc1 1410144 YDUMOOLMDZNMPN-UHFFFAOYSA-N 436.467 4.723 0 40 IJAB CC(=O)Nc1sc2c(c1[C@H](c1ccc(Br)cc1)N1CCOCC1)CCCC2 1448723 RLIGHHRPOSWOLZ-FQEVSTJZSA-N 449.414 4.769 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccn2)cc1 2343191 ADOHSHNPEFTGKC-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC3(C)C 2427436 NBVZEMTUENQHSF-UHFFFAOYSA-N 430.577 4.942 0 40 IJAB Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1F 2453004 GKSDKBSKJLRBDK-UHFFFAOYSA-N 427.892 4.647 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cccc(C)c1 2691085 CBNDOZKVTOOAGI-UHFFFAOYSA-N 433.529 4.590 0 40 IJAB Clc1ccc(-c2nnc(SCc3cn4ccsc4n3)n2C[C@H]2CCCO2)cc1 3306893 AQSUSRHPYCLQJL-MRXNPFEDSA-N 431.974 4.779 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(Nc3c(C)cccc3C)s2)c(OC)c1 3347212 GDXMVVGYGCKDGL-UHFFFAOYSA-N 430.555 4.647 0 40 IJAB COc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)o2)cc1OC 3361682 MLJGMJHPBPUSBM-UHFFFAOYSA-N 442.537 4.938 0 40 IJAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)N1CCCC1 3408424 KOMAUVOZSCRBLA-UHFFFAOYSA-N 449.418 4.927 0 40 IJAB COc1ccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl 3491959 LIVSDTLIYUTBRY-CYBMUJFWSA-N 444.988 4.860 0 40 IJAB CCC[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(-c4ccccc4)coc32)oc1=O)C(=O)O 8877114 PMHJRDOEFQMISO-IBGZPJMESA-N 447.487 4.735 0 40 IJAB biogenic COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cncn1-c1ccccc1)CC2 9245787 UZULLGQJSNXAPV-XMMPIXPASA-N 445.544 4.739 0 40 IJAB CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OCc1ccccc1 9299826 UBGCSNZQQUDKEK-HSZRJFAPSA-N 449.576 4.568 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 9729706 OGPZTDMGKOHTQZ-UHFFFAOYSA-N 447.491 4.701 0 40 IJAB CSc1cccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c1 9835111 PCUBVJKTXZSCFS-INIZCTEOSA-N 438.574 4.801 0 40 IJAB O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 9851556 WPZANCLVXOYCGF-UHFFFAOYSA-N 447.510 4.686 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCC(c2nc3ccccc3s2)CC1 9949653 SBWRMETVCNSJOH-UHFFFAOYSA-N 436.606 4.744 0 40 IJAB CCOc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc(Cl)c1OC 9987531 ICVQLUVYHJUUIJ-MDZDMXLPSA-N 427.928 4.882 0 40 IJAB Cc1ccccc1N(CC(=O)N[C@@H](c1cccs1)C(C)C)S(=O)(=O)c1ccccc1 11041539 ODEVBLMRARCJJU-HSZRJFAPSA-N 442.606 4.765 0 40 IJAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 11712024 UKHYIJHRJGTJLO-QHCPKHFHSA-N 436.556 4.933 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)Cc3cccc(OC)c3)cc2n1 12230098 BEHHXMHAPDPITL-IBGZPJMESA-N 446.473 4.615 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccc(NC(=O)C2CC2)cc1 12435217 ARWGJQXMTFXVJX-UHFFFAOYSA-N 437.721 4.777 0 40 IJAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nc3ccccc3s2)c1 12567768 UXPMYMYOEGYXFM-UHFFFAOYSA-N 448.548 4.547 0 40 IJAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12891548 MBNDKKCSTYRLBC-JOCHJYFZSA-N 448.567 4.697 0 40 IJAB C[C@@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(F)c(Cl)c1 12985854 MTMUSKQUTPTMLO-CQSZACIVSA-N 428.895 4.870 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 13612427 HWKUMTXPLYODBD-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CC[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccccc1)S(C)(=O)=O 13711460 DBJVKPQOMTTYSS-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB O=C(Nc1ccc(CN2CCOCC2)cc1)C1(c2ccc(Br)cc2)CCCC1 15109317 HFVNKSYZVZGPKX-UHFFFAOYSA-N 443.385 4.732 0 40 IJAB CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccc(C)cc1Cl 16843845 UYGVUEFURVIXCT-UHFFFAOYSA-N 429.904 4.913 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]([C@@H](NC(=O)Cc2ccccc2)c2ccccn2)C1 19235949 QXFYHGYGINJKEF-YIXXDRMTSA-N 443.591 4.711 0 40 IJAB CN(C(=O)c1c[nH]nc1-c1ccc(CNC(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1 19586776 NPNRXVPDHBBLOM-UHFFFAOYSA-N 446.457 4.562 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(F)cc3F)c2)cc1 19933440 BJAHFEZQPVHWSB-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(C(F)(F)F)cc1 20063284 VFPNENOAEPPZHC-UHFFFAOYSA-N 446.450 4.828 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 20488724 KOXHRXBRPVFEAR-AWEZNQCLSA-N 447.969 4.655 0 40 IJAB Cc1cccc(-c2nnc(SCc3noc(CCC(=O)Nc4ccc(C)cc4C)n3)o2)c1 21721652 LPZXVMCDLQXYRH-UHFFFAOYSA-N 449.536 4.908 0 40 IJAB COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)cc1 21882582 BHUBAKCDHJBRAY-AWEZNQCLSA-N 439.581 4.716 0 40 IJAB C[C@@H](NC(=O)c1occc1CS(=O)(=O)c1ccccc1)c1ccc(Br)cc1 22020384 ISFZYOYTRPMTCC-CQSZACIVSA-N 448.338 4.507 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1C 22309000 FOMOSUGJEPKFCQ-IBGZPJMESA-N 440.540 4.515 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 22550526 QIHVVCDOKHUTFG-UHFFFAOYSA-N 439.479 4.571 0 40 IJAB S=c1[nH]c(-c2ccc(Cl)cc2)nn1CN1CCN(Cc2ccc(Cl)cc2)CC1 22918075 YAPHPRZWKXLLJP-UHFFFAOYSA-N 434.396 4.690 0 40 IJAB CCOc1ccc(Oc2ccccc2NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1 25437396 ZYIYKWKAJDDAPY-GOSISDBHSA-N 434.492 4.962 0 40 IJAB Cn1c(CN2CCCCC2)nc2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)ccc21 26120963 FTHGTCLIIZZABT-UHFFFAOYSA-N 434.584 4.874 0 40 IJAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)NC[C@H](c1cccs1)N1CCCC1 27607824 WNKUKBLMFJGQNB-QGZVFWFLSA-N 431.508 4.567 0 40 IJAB Cc1ccc(CN(Cc2ccco2)C(=O)c2cc(=O)c3cc(Br)ccc3o2)o1 27989583 VFFOOXREBJRXPO-UHFFFAOYSA-N 442.265 4.893 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)NC[C@@H](c4cccc(F)c4)N(C)C)cc3)o2)c1 32730754 LNHBXOZCVICYFE-QHCPKHFHSA-N 444.510 4.884 0 40 IJAB Cc1ccc(Cc2cnc(NC(=O)[C@H]3CCCN(C(=O)c4ccco4)C3)s2)cc1Cl 32907116 JKGWOZAMDFMCQW-INIZCTEOSA-N 443.956 4.780 0 40 IJAB O=C(Nc1ccc(F)cc1F)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026628 HTSCSRWLECVBKP-UHFFFAOYSA-N 438.459 4.909 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)c1 33524173 ABXUAAXVCQLZCQ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2cccs2)cc1)Nc1ccccc1 38654712 XXQSFPKFAQVHDI-UHFFFAOYSA-N 448.573 4.595 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 50860801 AJDNCKHAMGJJPO-HAHDFKILSA-N 434.524 4.618 0 40 IJAB CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 57473463 WERCLMOHDQFFDK-UHFFFAOYSA-N 449.601 4.994 0 40 IJAB FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1ccc2c(c1)OCCCO2 58425351 JLJSGRONIVMDFD-UHFFFAOYSA-N 442.850 4.788 0 40 IJAB CC[C@H](NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987049 KWVKUAIPLSSXNX-NRFANRHFSA-N 432.520 4.663 0 40 IJAB CCOC(=O)c1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2cccc(C)n2)c1 67296737 NYGOFTDPIHFCNG-PNHLSOANSA-N 427.460 4.798 0 40 IJAB Cc1cc(-c2cncnc2[C@@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)C2)on1 72334666 WSCZUHAWULUUDK-QGZVFWFLSA-N 436.943 4.921 0 40 IJAB Cc1cc(Nc2nccs2)cc([C@H]2CCCN2C(=O)CN(C)Cc2ccccc2F)n1 72372737 KNUWOYIOJKQPBP-OAQYLSRUSA-N 439.560 4.525 0 40 IJAB Cc1cnc(Nc2cccc([C@@H]3CCCN3C(=O)CCN(C)c3cccc(F)c3)n2)s1 72375873 FGMCSRWCTYUWFZ-FQEVSTJZSA-N 439.560 4.919 0 40 IJAB COc1cccc(-c2nsc(NC(=O)N(C)Cc3ccccc3Br)n2)c1 95466967 ZZDAYWISCCXEGR-UHFFFAOYSA-N 433.331 4.640 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)/N=c2\cc[nH]n2[C@@H](C)c2ccncc2)cc1C 105596343 LLXMPPREDWDPJP-XOBBFWGZSA-N 429.549 4.725 0 40 IJAB CCN(c1cccc(C)c1)S(=O)(=O)c1cc(Br)ccc1Br 109756509 UPTUXKQHCPHUOU-UHFFFAOYSA-N 433.165 4.735 0 40 IJAB Cc1cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(C)c1Cl 218920899 VHOXWWWBCUFFCZ-UHFFFAOYSA-N 426.866 4.703 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 223087716 GEABZMQQVMJVNI-OALUTQOASA-N 430.589 4.699 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)c(C)c1C 223090314 KQFFJPMTLDYMMY-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1C 223473884 APRYLZMWHORHAI-GOSISDBHSA-N 437.005 4.689 0 40 IJAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 223645752 FIWQRBVDLJRZSD-UHFFFAOYSA-N 447.896 4.713 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 223673827 XIICWUYIRUDUON-OAQYLSRUSA-N 448.966 4.752 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)cc1 223993935 USJXKZYNDBGDGS-UHFFFAOYSA-N 446.981 4.793 0 40 IJAB O=C(CSCc1ccc(Cl)cc1F)NCc1nc(-c2cccc(Cl)c2)no1 224131277 BDJJZQDPXMLSDO-UHFFFAOYSA-N 426.300 4.732 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)ccc1Cl 224133703 XOWVLUQMTRZPKH-IBGZPJMESA-N 430.976 4.525 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCSC3CCCCC3)c2)c1 224135209 AZGFPFLTOJMJEB-UHFFFAOYSA-N 446.638 4.616 0 40 IJAB CCOc1ccccc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224268229 LVLNLDXFBCUTSF-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224506697 ZJOIZGLBAOBAQV-NRFANRHFSA-N 438.612 4.595 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225099010 TZNOHKRJNHUDIQ-DEOSSOPVSA-N 436.596 4.939 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)c1C 225174551 KHTADKFUJQGDKZ-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB CC(C(=O)N1CCOC[C@H](Cc2cccc3[nH]ncc23)C1)(c1ccccc1)c1ccccc1 257299752 RRKMJMLNGVWLRT-OAQYLSRUSA-N 439.559 4.587 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5cc(OC)ccc5[nH]4)C3)o2)c1 257327645 XCENDKVMGOJWEC-GOSISDBHSA-N 445.519 4.784 0 40 IJAB CCCC[C@@H](CC)CNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 260796465 ZEORKIKXPGDQIT-VQTJNVASSA-N 446.613 4.966 0 40 IJAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1 408561780 LFAXCGAGJIXQFX-UHFFFAOYSA-N 444.597 4.530 0 40 IJAB CC(C)c1cc(I)ccc1NC(=S)NC(=O)c1ccccc1F 408597019 YPOBOGKUBFDKQM-UHFFFAOYSA-N 442.297 4.681 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2cccc(C)c2)cc1 408626081 LKYIVQGACWJPPL-UHFFFAOYSA-N 428.598 4.728 0 40 IJAB CCc1nc(S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)O)n[nH]1 408630805 CUQOLGBUKOLZKA-BOPFTXTBSA-N 445.928 4.826 0 40 IJAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3)cc2)c1 408648279 WVMOOVZXEIFWKM-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB CC1=CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408689133 XQTHYMHUZBINTF-MOPGFXCFSA-N 443.330 4.892 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 409178965 LMSSZDFGYTYHJU-OVCLIPMQSA-N 442.924 4.801 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC 409226793 WZGWFVAIYQDZDZ-PJMHOZITSA-N 425.506 4.792 0 40 IJAB COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1C 409246328 BCGNVZMAYVFJJA-UHFFFAOYSA-N 432.973 4.836 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)NC(=O)N1CCC[C@@H](N2CCCC2=O)C1 601322275 PMNJKYWPLZNCJT-MAUKXSAKSA-N 447.004 4.629 0 40 IJAB COc1ccc(-c2[nH]c(-c3cccn3-c3cccnc3)nc2-c2oc(C)cc(=O)c2O)cc1 1547208783 MDAZEMWERINXPZ-UHFFFAOYSA-N 440.459 4.572 0 40 IJAB CCCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1sc2ccccc2c1Cl 1666108454 IAFTWSGRFKMKNJ-CQSZACIVSA-N 437.970 4.795 0 40 IJAB O=C(Cc1ccccc1)N[C@@H]1C[C@H](c2ccc(N3CCCC3=O)cc2)O[C@@H]2CCCC[C@@H]12 1848357640 IDUPNERGXMLLBM-ZYQDXHPFSA-N 432.564 4.561 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 876328 QHCOTNOZVOTUHX-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB COc1ccc(S(=O)(=O)N2c3cc(Cl)ccc3Oc3nc4ccccc4nc32)cc1 984210 NOINQIQOKCGVPO-UHFFFAOYSA-N 439.880 4.925 0 40 IJAB aggregator COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2380271 MSIUSDIQEQFPGH-QHCPKHFHSA-N 439.467 4.633 0 40 IJAB O=C(CN1[C@H]2CC[C@@H]1CC(O)C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 2462519 YQNBNPYNVPMQII-XYPWUTKMSA-N 434.483 4.822 0 40 IJAB COCCNC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCCC2 2654184 CCQGNUCZZVUGOL-UHFFFAOYSA-N 442.368 4.954 0 40 IJAB Cc1ccc(CNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(S)nc3c2)cc1 3051814 LPJDRCYUZUWLQH-UHFFFAOYSA-N 449.963 4.625 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(F)cc1)c1ccc(Cl)cc1 3268648 FCEJMZTZIQYYAG-UHFFFAOYSA-N 442.903 4.835 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nnc2-c2ccccc2)cc1 3292511 QXKUPORPXNMKSW-UHFFFAOYSA-N 432.524 4.790 0 40 IJAB COc1cccc(-n2c(SCC(=O)c3ccc(F)c(F)c3)nc3ccccc3c2=O)c1 3369758 IYXISSDJTDYPEH-UHFFFAOYSA-N 438.455 4.648 0 40 IJAB CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 8845248 XKOJUBFHVLTKPJ-XMMPIXPASA-N 429.476 4.828 0 40 IJAB COc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9242745 WNSKUHHTGNUPAQ-QFIPXVFZSA-N 446.890 4.904 0 40 IJAB CC(=O)CCCSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3 9345434 ABEIHCHRYLSTSG-UHFFFAOYSA-N 430.599 4.806 0 40 IJAB COc1ccc(OC)c([C@@H]2c3c(n[nH]c3-c3ccc(F)cc3)C(=O)N2c2ccccc2)c1 9359597 JHDSSZONUOSKPT-XMMPIXPASA-N 429.451 4.983 0 40 IJAB Cc1c(Cl)ccc2sc(N(C[C@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522602 MPRCYLLFZOLHME-OAHLLOKOSA-N 444.940 4.742 0 40 IJAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)c1ccc(N2CCCC2=O)cc1 9580303 FSUBGDNCUMOTHZ-UHFFFAOYSA-N 428.514 4.523 0 40 IJAB CCOc1ccc(N2C(=O)/C(=C\Nc3ccc(NC(C)=O)cc3)c3ccccc3C2=O)cc1 9631131 SKFMAMBEICAGCH-JLPGSUDCSA-N 441.487 4.684 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1C 9633083 LZXWMDUPOARPBK-UHFFFAOYSA-N 446.576 4.747 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 9795554 MBFXTTZLXNNMEW-QGZVFWFLSA-N 446.601 4.990 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1 10215041 BWZPCGARIAZQEN-UHFFFAOYSA-N 440.565 4.627 0 40 IJAB COc1ccc(C(=O)N(CCCn2ccnc2)c2nc3ccc(C)cc3s2)cc1OC 10381564 GTOWQRPFTBHZGG-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CCCCC(=O)Nc1c(S(=O)(=O)c2ccc(OC)cc2)c(C)c(C)n1Cc1ccco1 12322481 CZUNIOLRXCTOJC-UHFFFAOYSA-N 444.553 4.716 0 40 IJAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1cc(C)ccc1C 12696283 FHYTXSRODFGAGW-QGZVFWFLSA-N 443.544 4.795 0 40 IJAB CC1CCC(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)CC1 12873920 VIEAKCPZOCVOKU-INXVGGANSA-N 440.613 4.749 0 40 IJAB Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1 13074424 APDAGNQRMGBONW-LJQANCHMSA-N 430.504 4.590 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Nc3cccc(F)c3)s2)c(C)n1C[C@H]1CCCO1 13117423 BNBKOGWJTYEGRF-QGZVFWFLSA-N 446.573 4.993 0 40 IJAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c2ccccc2S1 13120141 FKCSQKAFHHLHCJ-OAHLLOKOSA-N 437.594 4.685 0 40 IJAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CNc2cccc(F)c2)cc1OC 13127739 OHUKYYGIBCBZQR-LJQANCHMSA-N 439.512 4.694 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(Cc3cccs3)n2C)cs1 13138287 STPVFXNWNDQRKY-UHFFFAOYSA-N 441.607 4.901 0 40 IJAB O=C(Nc1ccc(OCc2nnnn2-c2cccc(C(F)(F)F)c2)cc1)c1ccccc1 13534879 NDIHHYZYUVPLAV-UHFFFAOYSA-N 439.397 4.512 0 40 IJAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncoc1-c1ccccc1 13565407 MFIIQBWSXQQZTE-UHFFFAOYSA-N 438.531 4.916 0 40 IJAB COc1cc(Cl)ccc1NC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1cccc(F)c1 14108516 XEWAMYZBWWESMD-FQEVSTJZSA-N 429.879 4.629 0 40 IJAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1ccccc1C(F)(F)F 14152699 ORVLTNGJEZZAIY-UHFFFAOYSA-N 427.379 4.537 0 40 IJAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)c(OC)c1 16047473 XEIQTNRRXAFKGJ-UHFFFAOYSA-N 446.916 4.639 0 40 IJAB COc1ccc(-c2nc(CC(=O)NCCSCc3ccccc3F)cs2)cc1OC 18160592 SIFPVOMFLYNOFY-UHFFFAOYSA-N 446.569 4.559 0 40 IJAB Cc1nccn1CCC(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19288040 DAJKRBQFJCVLQM-HNNXBMFYSA-N 449.502 4.525 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)CCc4ccncc4)CC3)noc2n1 19522050 MVDUSFNOWIKMSH-UHFFFAOYSA-N 432.446 4.538 0 40 IJAB NC(=O)c1cccc(-c2ccc([C@H]3CCCN3C(=O)CCc3cccc(Cl)c3)nc2)c1 19688980 QONQRSBIRRGVIQ-HSZRJFAPSA-N 433.939 4.797 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cc(C3CCCCC3)no2)CCN(Cc2ccc3ncccc3c2)C1 19739192 MFPGRKDRJROJPQ-MHZLTWQESA-N 446.595 4.794 0 40 IJAB Cc1[nH]c2cccc(C(=O)N3CCC[C@@H](c4ccc(C(=O)NC5CCCC5)cn4)C3)c2c1C 19754698 OLXHQLXPSJLFGM-HXUWFJFHSA-N 444.579 4.872 0 40 IJAB Cc1nc(C2CCN(Cc3cccc4cccnc34)CC2)ncc1C(=O)Nc1ccccc1 19764177 YSGWZMWKHUEPEN-UHFFFAOYSA-N 437.547 4.965 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1 21124590 MJZDBCLTKBAQDP-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB O=C(c1ccc(COc2ccccc2)o1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 21532640 PDZOEBNLIIHRGP-UHFFFAOYSA-N 445.441 4.625 0 40 IJAB O=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1cc(F)cc(F)c1 21721711 HCTWSUWLAVBBRC-UHFFFAOYSA-N 432.477 4.821 0 40 IJAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1 22917865 HSMGNJFIAORGRB-XMMPIXPASA-N 449.620 4.963 0 40 IJAB COc1cccc(-c2nc(C(=O)Nc3ccnn3Cc3cccc(C)c3)cs2)c1OC 30526555 YVQYKLYEXRSEOF-UHFFFAOYSA-N 434.521 4.633 0 40 IJAB COc1ccc(C(=O)Nc2nc(-c3ccc(Br)s3)ns2)cc1Cl 32593819 QPZCAYZZECGSEL-UHFFFAOYSA-N 430.736 4.943 0 40 IJAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)c(Cl)c1 39964167 CLIFWFCUIUSCPX-NRFANRHFSA-N 445.910 4.510 0 40 IJAB CCN(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc2ccccc2c1 39986797 DJWPMQOHDUTAOM-UHFFFAOYSA-N 437.348 4.796 0 40 IJAB CCc1nnc2c(S(=O)(=O)N(Cc3ccccc3C)c3ccc(Cl)cc3)cccn12 49405067 PESQDYWEVWAHOO-UHFFFAOYSA-N 440.956 4.649 0 40 IJAB CC(C)c1nc2oc3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c2c1CCC2 57110825 QPZCFONGMIHBFK-UHFFFAOYSA-N 427.552 4.705 0 40 IJAB CN(CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)Cc1nc2ccccc2s1 57292086 LUGUFEDJMPMNRU-OAQYLSRUSA-N 429.545 4.895 0 40 IJAB COc1ccc2c(C)c(CCC(=O)N3CCC[C@@H]3c3nc4ccc(C)cc4[nH]3)c(=O)oc2c1 58402680 ZDTMSIHRXCWDPM-JOCHJYFZSA-N 445.519 4.591 0 40 IJAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)cc1O 61719992 ZGUHKCBRBZQGDJ-CYBMUJFWSA-N 429.881 4.955 0 40 IJAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1 61720175 GWIXXMYXXAGMFQ-OAHLLOKOSA-N 439.489 4.613 0 40 IJAB COc1ccc2[nH]c(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@H]3c3cccnc3)cc2c1 66087586 SPACFUINEQBVGB-AREMUKBSSA-N 449.514 4.750 0 40 IJAB Cc1ccc(-n2c(CSc3cccc(C)c3)nn(CN3CCOCC3)c2=S)cc1 72329975 FWDRQGUEGOEHOS-UHFFFAOYSA-N 426.611 4.602 0 40 IJAB Cc1ncsc1C(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)C)sc2ccccc12 72370736 BFLWOYPFHDFNSW-INIZCTEOSA-N 441.622 4.996 0 40 IJAB CCOC(=O)c1sc2nc(C)nc(N[C@@H](C)c3nc(Cc4ccccc4)no3)c2c1C 79046730 UIVOKOZOFMWQHV-ZDUSSCGKSA-N 437.525 4.632 0 40 IJAB CCOc1c(Cl)cc(/C=C/C(=O)N[C@@H](Cc2ncc[nH]2)c2ccccc2)cc1OC 89988727 YZYASSJNAOZJEU-YXBWYFRISA-N 425.916 4.584 0 40 IJAB COc1ccc(CN2C(=O)/C(=C\Nc3ccc(C(C)=O)cc3)c3ccccc3C2=O)cc1 103370846 KIYCSAOKCRGUBT-IWIPYMOSSA-N 426.472 4.533 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)cc1 216317796 ZRHLCMRUFLUXIG-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 222552235 BPVBPOKKSIAPOE-OAQYLSRUSA-N 430.976 4.668 0 40 IJAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223869261 ZOPLPVJOVZGQEB-DNQXCXABSA-N 442.544 4.764 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223875926 UFAKAXHTGCUMPI-INIZCTEOSA-N 437.367 4.542 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2F)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224317286 IUQGCBKFDFGNFF-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1C 224837458 XNWJXJHKAJVBRK-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 224978908 SDBBIECFEPTESA-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 225252498 YHRYRAWWZOVIFN-NRFANRHFSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 225750448 XCXJJJIVXZWNBG-AUSIDOKSSA-N 442.625 4.818 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCOCC2)ccc1O[C@H](C)CC 225769567 XEMLJIKIPINVPY-GOSISDBHSA-N 425.525 4.728 0 40 IJAB Cc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)c2c(C)noc2n1 257226409 FKNRRRFSCOHJFN-KRWDZBQOSA-N 434.471 4.577 0 40 IJAB CC1(C)C=C(CC(=O)N2CCC[C@H]2c2cccc(Nc3nccs3)n2)CC(C)(C)N1 257333051 XZWWPGRDPQYZSL-SFHVURJKSA-N 425.602 4.812 0 40 IJAB COc1ccc(CCNC(=S)c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1 408574673 MGFQGCJMODFTRK-UHFFFAOYSA-N 425.525 4.930 0 40 IJAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1 408652101 OJAJRKQOZWMGSV-INIZCTEOSA-N 446.890 4.573 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccccc3)cc2)c1 408923379 CFZRFSLKRNOMSE-QGZVFWFLSA-N 426.563 4.915 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(F)cccc3Cl)C2=O)cc1 409095266 HAXKRHASVMGQGG-LICLKQGHSA-N 434.876 4.553 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2c(C)cccc2C)n1C 409342721 DXTOYZYWVWGKPH-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB C[C@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)N2CCc3ccccc3[C@@H]2C)nc1 531371075 NMJYEIMUHQWXRP-OALUTQOASA-N 425.532 4.601 0 40 IJAB CCO[C@@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1 575447354 KNRUJLMZLJVMAZ-OTWHNJEPSA-N 439.291 4.527 0 40 IJAB CC1=CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)CSc4nc(C)cc(C)n4)cc3cc21 575472999 QWUFZEYXZDGHHQ-UHFFFAOYSA-N 435.549 4.807 0 40 IJAB C[C@@H](c1cccc(O)c1)N(C)C(=O)c1ccc(C(=O)N(C)[C@@H](C)c2cccc(O)c2)cc1 674375815 CAXXYUWTRCGJHA-ROUUACIJSA-N 432.520 4.764 0 40 IJAB Cc1cc(NC(=O)N[C@@H](C)c2ccc(N3CCCOC3=O)cc2)nn1C1CCCCC1 1672035702 IPWPSBLDOAREIA-KRWDZBQOSA-N 425.533 4.926 0 40 IJAB COc1ccc2cc(CN(C(=S)N[C@@H](C)c3ccccc3)C3CCCC3)c(=O)[nH]c2c1 879787 PWEBWSCXASNDOE-KRWDZBQOSA-N 435.593 4.917 0 40 IJAB COC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)c4ccccc4)ccc3c2=O)cc1 1448084 GQANCANAOPEUIS-UHFFFAOYSA-N 430.412 4.900 0 40 IJAB biogenic CCOC(=O)C1=C(NC(=O)NC(=O)c2ccccc2)c2ccccc2CC12CCCCC2 2294700 LNCLBIMDBFJJDY-UHFFFAOYSA-N 432.520 4.607 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccn2)cc1 2357793 HQFOQJVLTZKVEJ-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3ccc(OC)cc3c2=O)cc1 2687698 LRKLXJQGSQVKES-UHFFFAOYSA-N 427.500 4.997 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccc(OC)cc3)c3ccc(OC)cc3c2=O)cc1 2687718 GHKZOSLOVNNWHH-UHFFFAOYSA-N 443.499 4.697 0 40 IJAB Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(C(=O)O)c1 3318370 XOLWLZNBERICKU-UHFFFAOYSA-N 441.516 4.988 0 40 IJAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC)cc4)c(=O)n3n2)cc1 3649085 HPQGMBRQAREEJT-XLNRJJMWSA-N 449.576 4.724 0 40 IJAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(Cl)c1 6135606 ALODURCTNLNDIM-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCC)c(OCC)c2)cc1 8432840 PCKUDCUEOBAMNL-UHFFFAOYSA-N 448.585 4.547 0 40 IJAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(C)cc1 8614174 ZHYLSAHJOHTLJU-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1 8829232 KUAURIAPBWHSLL-UHFFFAOYSA-N 437.590 4.876 0 40 IJAB aggregator O=C(CSc1nnc(-c2cccs2)o1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 8966079 VMQCYIOMSBGFIW-CYBMUJFWSA-N 442.547 4.923 0 40 IJAB CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1 9120794 CNROTUFVHCKAKQ-QFIPXVFZSA-N 441.531 4.567 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)COc2ccc3ccccc3c2)c1 9345892 FUCIWDOZUKUBCV-UHFFFAOYSA-N 435.483 4.865 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)cc1C 9391204 VBELTBXPYXQPOG-DEOSSOPVSA-N 449.576 4.867 0 40 IJAB Cc1cccc(-c2nc3c(c(SCC(=O)NCc4ccccc4)n2)COC(C)(C)C3)c1 9451451 MLLVHTOULRXBQL-UHFFFAOYSA-N 433.577 4.712 0 40 IJAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1SC[C@@H]1CCCO1 9513991 SGUDLOJWMIVWCL-NRFANRHFSA-N 438.593 4.514 0 40 IJAB Cc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c(C)c1 9601311 SLTWBVVMPUBMFN-UHFFFAOYSA-N 444.725 4.688 0 40 IJAB Cc1ccc(NC(=O)[C@H](OC(=O)C[C@H]2Sc3ccccc3NC2=O)c2ccccc2)cc1 9634966 UBIJZMSEFXUDRX-FYYLOGMGSA-N 446.528 4.721 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1 9668131 HUFIJMNLPMYZQK-UHFFFAOYSA-N 438.380 4.794 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Nc1cccc(-c2nnc3n2CCCCC3)c1 9780631 ZJTCYTBUTUXBNN-HNNXBMFYSA-N 439.947 4.773 0 40 IJAB CCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c2nn(-c3ccccc3)c(=O)c-2c1 10062657 JPZDJOSCXDCREU-UHFFFAOYSA-N 440.425 4.820 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 10663185 GBSFINLBEBMMFL-UHFFFAOYSA-N 439.870 4.526 0 40 IJAB Cc1nc2ccccc2n1CCC(=O)N1CCC[C@@H](C(=O)c2cccc(OC(C)C)c2)C1 11664715 YVTZPXILXWURPB-OAQYLSRUSA-N 433.552 4.644 0 40 IJAB COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC 11852682 QQPYSSRVXYDNEL-QFIPXVFZSA-N 436.533 4.552 0 40 IJAB CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)sc2c1CCCC2 11916895 BFKRWCWVBIDKDH-UHFFFAOYSA-N 427.501 4.731 0 40 IJAB COc1cccc(N2CCN(C(=O)c3sc(-c4ccccc4Cl)nc3C)CC2)c1 12324765 YFERPXZSWMHEDQ-UHFFFAOYSA-N 427.957 4.743 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1ccccc1 12377966 QPSZNLWXEBRDEL-OAQYLSRUSA-N 443.532 4.943 0 40 IJAB Cc1[nH]c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc1Cc1ccccc1 12559443 WGLFQENUWJCMBR-OAQYLSRUSA-N 437.540 4.762 0 40 IJAB COCCn1c(S[C@H](C)C(=O)c2cc(C)ccc2C)nc2sc(C)c(C)c2c1=O 12800450 XEQXEAZSQWRMBM-MRXNPFEDSA-N 430.595 4.702 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)c2ccco2)cc1 13026483 PRAHQXFIVFUVGU-RUZDIDTESA-N 446.547 4.773 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1cc(C3CC3)nc3c1cnn3C(C)C)O[C@@H](C)C2 13115548 GUBISCSUVRAHKN-HNNXBMFYSA-N 434.540 4.542 0 40 IJAB COc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 13497777 OMDPNYDTRWTNGA-XMMPIXPASA-N 449.576 4.528 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1CCc1ccccc1 13512255 TUDATLXSLDPMNC-UHFFFAOYSA-N 436.512 4.959 0 40 IJAB Cc1ccc(C(=O)NCCCNC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cn1 13568308 OFMJMLFMSCQANI-UHFFFAOYSA-N 432.307 4.507 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H](C)c4ccc(F)cc4)c(=O)c23)s1 14109343 URYDPOBLRCRNLW-CYBMUJFWSA-N 427.526 4.511 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCc1ccc(C(F)(F)F)cc1 14940147 HDWXMXYSVIURQX-UHFFFAOYSA-N 425.813 4.965 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373197 XLGDZMOIXIANPC-YADHBBJMSA-N 429.524 4.515 0 40 IJAB COc1ccccc1CC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2Cc1ccccc1Cl 19461706 TURXHJCKBLRICN-NRFANRHFSA-N 437.971 4.966 0 40 IJAB CCn1cc([C@@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 19524757 KEPPBOCTQJOAGO-RPBOFIJWSA-N 434.580 4.662 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2s1 19645565 SYEQCYZDDPYSLV-UHFFFAOYSA-N 446.985 4.744 0 40 IJAB Cc1cc2nc(CSc3ccccc3NC(=O)COc3ccc(C)c(C)c3)cc(=O)n2o1 20583226 GRFAHZYMIQLZGQ-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB CC(C)c1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)cc1 21940203 XBYFBXNEFMGVGY-SFHVURJKSA-N 429.517 4.567 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4cccs4)c3)no2)cc1 28221892 DYCYRYZYSMZTQB-UHFFFAOYSA-N 427.507 4.665 0 40 IJAB O=C(Nc1c(-c2ccccc2)nc2sccn12)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32493221 OXZYEANTTLSPJM-SFHVURJKSA-N 448.523 4.693 0 40 IJAB Cc1ccc([C@H](NC(=O)CSc2nc(N)c3ccsc3n2)c2cccs2)cc1 32841114 MHDKLWBURFCAPU-KRWDZBQOSA-N 426.592 4.641 0 40 IJAB CCCOc1ccc(CNC(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)cc1 38487689 POLGOADDLVYPOF-UHFFFAOYSA-N 447.926 4.702 0 40 IJAB CC(=O)Nc1cccc(CN2C(=O)[C@H](Oc3ccccc3F)[C@@H]2c2cc(F)ccc2F)c1 40157773 XSRYKYCMQKYMQB-XZOQPEGZSA-N 440.421 4.593 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44840675 QIZCKIKXLWZOEL-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)CCC(=O)c2cc(C)sc2C)cc1 49590278 YCSIXMUHMSIQMH-FQEVSTJZSA-N 431.554 4.536 0 40 IJAB CCOC(=O)[C@H](NC(=O)c1ccc(F)cc1Br)c1cccc2ccccc12 58015996 FZXXQQJKOBGIJL-LJQANCHMSA-N 430.273 4.776 0 40 IJAB Cc1cc(C)n(-c2ccc(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc2)n1 65575283 SBWUAOWJEKZVDY-QHCPKHFHSA-N 431.536 4.557 0 40 IJAB CN(C)C1CCN(C(=O)c2cc3ccc(-c4ccc(F)cc4)cn3c2-c2cocn2)CC1 96155495 LEXYMAQHTFYCHT-UHFFFAOYSA-N 432.499 4.567 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)COc1ccc3occ(-c4ccco4)c3c1)CC2 96221974 DBMYNLBXGYRFHZ-UHFFFAOYSA-N 433.460 4.674 0 40 IJAB biogenic CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3ccccc3C)CC2)Oc2ccccc21 96243259 ZMEZVOYSEIIVCK-OAQYLSRUSA-N 434.580 4.795 0 40 IJAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4)nn32)cc1 101000018 MLRJEYFTMJFIKD-JYFCICGUSA-N 449.514 4.995 0 40 IJAB biogenic O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 102795517 IRPULAJQASJBJI-LMMKCTJWSA-N 445.445 4.899 0 40 IJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1nc(-c2ccc(OC)cc2OC)no1 219390379 YLJWPIGNOVQZAM-GOSISDBHSA-N 447.944 4.594 0 40 IJAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)c2ccc(Cl)cc2Cl)c2ccccc2O1 222944742 XXBTWCSZOCPURU-OAQYLSRUSA-N 441.314 4.718 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 224119319 SNMXZDKYHCACJR-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OC(C)C)cc2)c1 224124919 FMXPIEGZESKKGW-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224354421 JAQXKPMWDJNIQA-HXUWFJFHSA-N 436.980 4.656 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(C(C)C)cc3)c2)c1 224487481 WVHAQNMEQZVLIS-UHFFFAOYSA-N 436.577 4.874 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224634125 HSSFQVMEBFAURB-INIZCTEOSA-N 436.980 4.656 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225423021 FUEIWZCZEISBOO-OALUTQOASA-N 447.044 4.948 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 225660133 NGIPAFMTEAVFEF-AUSIDOKSSA-N 442.575 4.852 0 40 IJAB O=C(N1C[C@H]2[C@@H](Oc3ccc(Cl)cc3)CC[C@H]2C1)C1(c2ccccc2F)CCOCC1 257212292 CCRYGCJZERKESI-WGGBDISSSA-N 443.946 4.843 0 40 IJAB O=C(N1CC[C@H](c2cccs2)S(=O)(=O)CC1)C1(c2ccc(Cl)cc2)CCCC1 390828408 AWMIQSNRNZJLHV-LJQANCHMSA-N 438.014 4.602 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 408638069 BTCHNRZXCVXECZ-QGZVFWFLSA-N 428.916 4.597 0 40 IJAB CCc1cccc(CC)c1N1C[C@@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)CC1=O 408656873 SXPNTLVBWRRYTG-BEFAXECRSA-N 427.928 4.632 0 40 IJAB CCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(F)cc3)cc3ccccn23)cc1 408674545 AAQXJBZNOUTHTC-UHFFFAOYSA-N 430.435 4.744 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c(Br)cc1O 409008237 WXUUHNPQCCJLMM-WQRHYEAKSA-N 448.338 4.832 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 409111618 DNQSEVOPHUXAKD-UHFFFAOYSA-N 429.369 4.523 0 40 IJAB CCOc1cc(-c2nc(O)c3ccccc3n2)c(Br)c(Br)c1O 409264476 FZAMBPJNTOCYQW-UHFFFAOYSA-N 440.091 4.632 0 40 IJAB Cc1ccc(C(=O)NCCSC(C)(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C 409408915 FDBHAZCBAMVRLJ-UHFFFAOYSA-N 434.627 4.674 0 40 IJAB Cc1nc(-c2ccccc2Br)sc1[C@@H](C)Nc1ncnc2nc(N)ccc12 535592494 AUJQWDLZLSELHY-SNVBAGLBSA-N 441.358 4.975 0 40 IJAB O=S(=O)(NC[C@H](O)c1ccc(-c2cccs2)s1)c1cccc(C(F)(F)F)c1 585147937 IWPUGMFSLUQGDA-ZDUSSCGKSA-N 433.498 4.507 0 40 IJAB CN(C(=O)C(F)(F)F)c1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 585152208 AVHAULATQDDKOH-UHFFFAOYSA-N 440.834 4.636 0 40 IJAB COc1ccc(C2=N/C(=C\c3cc(Br)c(OC(C)C)c(OC)c3)C(=O)O2)cc1 623269 YUNQQXXCCZRVLS-YVLHZVERSA-N 446.297 4.598 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)o2)c1 877797 LMRLNLFIIZFBFA-UHFFFAOYSA-N 433.489 4.735 0 40 IJAB CCN(C1CCCCC1)S(=O)(=O)c1cc(Br)ccc1Br 944411 BHKYMZVWBBLDPM-UHFFFAOYSA-N 425.186 4.555 0 40 IJAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1 997713 JEKSONZBBWBYJI-UHFFFAOYSA-N 444.443 4.629 0 40 IJAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1 1371107 GIKNDLOZCXRWCS-HSZRJFAPSA-N 432.568 4.663 0 40 IJAB CCC(=O)N(c1ccccc1)[C@H](C)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 1640699 ANLCHBGKKKGPRO-GOSISDBHSA-N 434.502 4.821 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1784919 PEDOGNHRTWKZKI-CYBMUJFWSA-N 444.988 4.605 0 40 IJAB Nn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2sc3c(c2c1=O)CCCC3 2181068 TUGJOAVUVXOQGS-UHFFFAOYSA-N 447.585 4.693 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)c(C)c1 2334669 FVPFIDBYUZBQAC-UHFFFAOYSA-N 448.548 4.846 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Cl)nc(Cl)c1 2570641 AZJWUKUVDZGBGB-UHFFFAOYSA-N 428.732 4.568 0 40 IJAB Clc1cccc(Cc2nnc(C34C[C@@H]5C[C@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)c1 2803553 ZWTDHRVEOBNZPD-XFKLWTPLSA-N 430.339 4.806 0 40 IJAB C[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ncc(C(F)(F)F)cc1Cl 3134697 ILDZPNJBIOTOEO-LBPRGKRZSA-N 432.273 4.860 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccs1 6860747 XECKIOVXOBZKKZ-UHFFFAOYSA-N 448.573 4.988 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1 8087716 RZXIQONKURPWSA-UHFFFAOYSA-N 428.598 4.774 0 40 IJAB COc1ccc(OCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 8686238 HWLJMRCAZAIXDW-UHFFFAOYSA-N 443.912 4.605 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC)cc1 9072268 YVXQFTBQWZRJHT-UHFFFAOYSA-N 444.944 4.526 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 9209855 SOBHCIWKRNGJGB-PXDATVDWSA-N 444.487 4.733 0 40 IJAB Cn1c(SCc2cc3c(cc2Br)OCO3)nnc1-c1ccccc1Cl 9496520 DKUFUQWNNKJLPQ-UHFFFAOYSA-N 438.734 4.919 0 40 IJAB COc1ccc(Br)c(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c1 9583506 AUKRWYDMJDYCEH-UHFFFAOYSA-N 446.326 4.792 0 40 IJAB COCCCNC(=O)CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccc(OC)cc1 9674176 GLCCGESCJPSSTG-UHFFFAOYSA-N 445.972 4.651 0 40 IJAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2C2CCCC2)cc1 9933981 AHHFYRAFTDISKD-JOCHJYFZSA-N 435.524 4.584 0 40 IJAB COc1cc(OC)c2nc(NC(=O)c3cc(Br)ccc3Cl)sc2c1 10035061 UHFPWAGDIOGJTQ-UHFFFAOYSA-N 427.707 4.982 0 40 IJAB O=C1N(Cc2cccc(Cl)c2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1 10272497 LQIJXDIYOQGCIL-UHFFFAOYSA-N 430.888 4.810 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 10810845 MRIPBVLUZUGIBB-FQEVSTJZSA-N 442.968 4.768 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccccc3)c2NC(=O)C(C)C)cc1 12408334 YYNLXZJZLWZGEA-UHFFFAOYSA-N 440.565 4.589 0 40 IJAB O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccccc1OCc1cn2ccccc2n1 12551380 SSILZUNGGXVGRZ-UHFFFAOYSA-N 439.437 4.905 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)c1cccc(F)c1 12604025 SUJKNAIRZZLGMT-FQEVSTJZSA-N 440.931 4.784 0 40 IJAB COc1cc2oc3ccccc3c2cc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O 12661880 UARWBYGRPWWZOD-NRFANRHFSA-N 437.455 4.969 0 40 IJAB biogenic O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1F 12745297 ZOYNMOUGJKSUBD-SFHVURJKSA-N 449.320 4.525 0 40 IJAB COc1ccc([C@H]2CCCN2Cc2cc(=O)oc3cc(Br)ccc23)c(OC)c1 12768090 YMISMABOSBKLFO-LJQANCHMSA-N 444.325 4.910 0 40 IJAB CC(C)c1ccccc1OCC(=O)Nc1ccnn1Cc1ccc(Br)cc1 12785291 HYFOFAOHASNJSU-UHFFFAOYSA-N 428.330 4.835 0 40 IJAB COc1ccc(CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1 12860130 WZMFGZWADUQDQK-VWLOTQADSA-N 437.561 4.881 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccc(C)cc1 12868527 XDTFZKOLSZIJHX-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12977657 BFRLYXPHQVPKQW-CYBMUJFWSA-N 426.485 4.883 0 40 IJAB COc1ccc(-c2noc(COc3ccc(Cl)cc3Br)n2)c(OC)c1 12983495 BAONKSZIWCBTAG-UHFFFAOYSA-N 425.666 4.749 0 40 IJAB Cc1cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c(C)n1Cc1ccccc1Cl 13075958 GXXLECOHWTYCDH-UFRUDQCGSA-N 441.955 4.928 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C)cc1 13583323 HBFVRJPCSJRMHT-UHFFFAOYSA-N 434.561 4.870 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc(-c2nnc3n2CCCCC3)cc1 14137189 VXSJFAAUWPGGHN-UHFFFAOYSA-N 428.536 4.762 0 40 IJAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 14400682 FNNGYCWMVHNEEC-SFHVURJKSA-N 431.536 4.715 0 40 IJAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OC 14792599 MXVTVLKFIDRGEF-GOSISDBHSA-N 432.520 4.766 0 40 IJAB CCc1ccccc1Nc1nc(N)nc(CS[C@H](C)C(=O)Nc2ccc(C)cc2C)n1 15492947 OKFGMKFWIXAHLY-MRXNPFEDSA-N 436.585 4.637 0 40 IJAB COc1ccc(CCn2ccc(O)c(Cc3ccc(Cl)cc3Cl)c2=O)cc1OC 15986879 GIEKIADPXASALH-UHFFFAOYSA-N 434.319 4.711 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1 16291924 PJJZEHHEFLJKKQ-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(C(C)C)cc2)cc1 16309562 NONGEUCQFXTPJQ-UHFFFAOYSA-N 428.598 4.572 0 40 IJAB CCOC(=O)c1sc2[nH]c(/C=C/c3c(C)nn(Cc4ccccc4)c3C)nc(=O)c2c1C 16694846 IVSAUJPZYVBXHZ-VAWYXSNFSA-N 448.548 4.502 0 40 IJAB O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)N1CCCCCC1 17200904 OTNNIKLDHAOMTA-UHFFFAOYSA-N 444.984 4.671 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 18210433 ZBUGVSRIXXTQOJ-KSSFIOAISA-N 430.386 4.524 0 40 IJAB Cc1c(C)n(C)c2ccc(C(=O)N3CCC[C@]4(CCC(=O)N4)[C@H]3c3cccc(F)c3)cc12 19554598 WVWAELBIKFVOJF-RSXGOPAZSA-N 433.527 4.560 0 40 IJAB Cc1cc(Oc2ccc(N(C)C)cc2)cc([C@H]2CCCN(C(=O)c3c(C)noc3C)C2)n1 19570193 YXBCCIGZYLUNJD-IBGZPJMESA-N 434.540 4.873 0 40 IJAB CC(C)CCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21 20064201 YXAHXKHOVJKSRZ-HSZRJFAPSA-N 438.369 4.712 0 40 IJAB biogenic Cc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 20108042 LMBITILWNBRHCZ-UHFFFAOYSA-N 436.577 4.542 0 40 IJAB O=C1S/C(=C\c2ccc(I)o2)C(=O)N1c1cccc(Cl)c1 20437344 CCIPKEPWYCCCDR-XFFZJAGNSA-N 431.638 4.779 0 40 IJAB O=C(CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1cccc(Cl)c1)C3)c1ccccc1 20796254 UZXFTXCIWCBOKG-INIZCTEOSA-N 448.935 4.665 0 40 IJAB COc1cccc(NC(=O)CCc2nc(CSc3nc4ccccc4s3)no2)c1 21157529 OSSIROCOVXQZHN-UHFFFAOYSA-N 426.523 4.552 0 40 IJAB O=C1C[C@H](C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)c2ccccc2N1 21896706 LSEAFIHCAGRELR-OUZREKFBSA-N 440.499 4.630 0 40 IJAB COc1cccc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1OC 22504918 MSONSGDYAGSZKW-UHFFFAOYSA-N 431.492 4.941 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4ccccc4C3)cc2Cl)cc1 22516922 AVWNIBNFJVMWDV-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB Cc1nc2sc([C@H](c3cccc(Br)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 22626456 WYPPPDHNUJGYLT-MKBNYLNASA-N 435.391 4.635 0 40 IJAB Cc1noc(C)c1CCC(=O)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 26698940 KNEWYAHMMXTRDV-UHFFFAOYSA-N 432.402 4.873 0 40 IJAB COc1cccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@H]2c2ccccc2)c1OC 28048005 IUCIFAGULDSXAO-JOCHJYFZSA-N 436.895 4.541 0 40 IJAB CCN(c1ccc(C(=O)N(C)C2CCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 30855172 BPUWWCNQCBUJJR-UHFFFAOYSA-N 432.611 4.638 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F 32100914 HSGDFGMTBTWQTD-ADLMAVQZSA-N 447.240 4.648 0 40 IJAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)cc1C 32593883 KTLRYQGDIFNHJE-UHFFFAOYSA-N 434.311 4.744 0 40 IJAB CCSCn1nnc(-c2ccc(OC)cc2)c1C(=O)Nc1ccc(OC)c(Cl)c1 32611856 WHLUANNUYJFEMF-UHFFFAOYSA-N 432.933 4.579 0 40 IJAB CC[C@@H](NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1)c1ccc(OC)c(OC)c1 44856776 UTHOPGUKPIFXRX-PZJWPPBQSA-N 430.976 4.837 0 40 IJAB CC1CCN(C(=O)[C@H](NCC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)CC1 48365921 DQNXPGSGSGJXJR-OAQYLSRUSA-N 434.367 4.521 0 40 IJAB COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCN(c3ccccc3)CC2)cc1 54350446 QEZIGMOQPZKDFA-UHFFFAOYSA-N 435.593 4.948 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1cccc(F)c1 57426121 UFNYPIHDXJWLFH-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1cccc(F)c1 57489334 AFFUFXFJDQDNHA-UHFFFAOYSA-N 447.463 4.595 0 40 IJAB Cc1cc(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)c2nc3n(c2n1)CCCCC3 57991157 HPWSGPFRLFQPPL-HXUWFJFHSA-N 444.539 4.643 0 40 IJAB Cc1ccc([C@H](NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2)cc1 58169956 PJZMHRAXSYEKAN-XMMPIXPASA-N 431.927 4.547 0 40 IJAB CCOc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc1OC 58297984 OKWPDAFQVAXGJL-QGZVFWFLSA-N 441.915 4.817 0 40 IJAB CC(C)N1CCC[C@@H](CNC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)C1 60207147 RJZACSUAZGAWFS-HNNXBMFYSA-N 435.399 4.907 0 40 IJAB Cc1nc(C2(NC(=O)COc3ccc(OCc4ccccc4)cc3)CCCCCC2)no1 70013161 KLRPJRBMOGFPOH-UHFFFAOYSA-N 435.524 4.702 0 40 IJAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)[nH]n1 72331266 FQSYNJJVVCNKKM-UHFFFAOYSA-N 438.959 4.871 0 40 IJAB C[C@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)N(C)CC(=O)N(C)C1CCCCC1 84667945 NGFREEYENKVQLO-CYBMUJFWSA-N 425.360 4.827 0 40 IJAB COC(=O)C[C@@H](c1cccnc1)c1oc(CSc2ccc3ccccc3c2)cc(=O)c1O 95479233 BDUKBWXPNSLOHS-NRFANRHFSA-N 447.512 4.881 0 40 IJAB COc1ccc(/C=C2/N=C(SCc3cc(C)on3)N(c3cccc(OC)c3)C2=O)cc1 96876557 HFAPAPRVJZZOPU-CIAFOILYSA-N 435.505 4.677 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 222646435 LJVBLQKPEVZYGN-IBGZPJMESA-N 444.641 4.970 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225072900 CICYXHGLNRFOIH-OAQYLSRUSA-N 433.017 4.907 0 40 IJAB O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1cccc2ccccc12 257235927 HACKTNOVTDPUSH-AHKZPQOWSA-N 430.548 4.619 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 260793536 KWIYPEKMASWLGT-KBPBESRZSA-N 443.396 4.588 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)c(C)c1 408552655 MMWPQVXEBPUFJA-SFHVURJKSA-N 434.989 4.613 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)C2CCCCC2)cc1 408618857 GNRXFPOJIRDIRD-UHFFFAOYSA-N 444.597 4.664 0 40 IJAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 408636558 AGFMITRRNHMVNI-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)NC3CCCC3)c12 409130108 LUOBMUNVSOYUDV-NDENLUEZSA-N 439.581 4.707 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c(OC)c1 409355922 FSJBHMHOIYNPJW-CIAFOILYSA-N 448.500 4.532 0 40 IJAB O=C(CCCCC(=O)N1CC=C(c2ccccc2F)C1)N1CC=C(c2ccccc2F)C1 501591121 BPWCNECUGZLBKN-UHFFFAOYSA-N 436.502 4.677 0 40 IJAB Cc1nc(O)c(C(=O)N2CCC(c3n[nH]c(-c4ccccc4)n3)CC2)cc1-c1ccccc1 531164699 CAPOIKCOBASKSL-UHFFFAOYSA-N 439.519 4.568 0 40 IJAB O=C(NC[C@@H]1OCCc2cn(Cc3ccccc3)nc21)c1cc(C(F)(F)F)ccc1Cl 585111623 DQSCTDKMCIBZEV-IBGZPJMESA-N 449.860 4.647 0 40 IJAB CN(C)c1cccc([C@H]2CCCN2C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)c1 605192025 LSZNPLDBDUJYDT-OAQYLSRUSA-N 426.948 4.902 0 40 IJAB Cc1ccc(C2(CNC(=O)N[C@H]3CCN(c4ccc(Cl)c(F)c4)C3=O)CCC2)cc1C 1681116240 QGIILYLINFUZTD-NRFANRHFSA-N 443.950 4.622 0 40 IJAB C[C@@H]1Cc2cc(CCC(=O)N3CCC(c4cccc(Nc5nccs5)n4)CC3)ccc2O1 2037834784 NUCQFLSUGCWXTD-QGZVFWFLSA-N 448.592 4.944 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(F)cc2)cc1 972338 DGGYFVNLHZBQGK-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(I)c1 1252130 UYFBFWINSJHERO-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccco2)c1 1329481 XSRVHYLMLIXZKX-UHFFFAOYSA-N 440.912 4.920 0 40 IJAB CCCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3ccc(C(=O)OC)cc23)cc1 1775447 VRLHSTSJHJOQLY-UHFFFAOYSA-N 436.464 4.509 0 40 IJAB biogenic Cc1ccc(Cl)cc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1784952 PBTWKSYBRUAMHQ-ZDUSSCGKSA-N 444.988 4.605 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)cc2)no1 1895822 MMXMLGREDHOCPW-UHFFFAOYSA-N 447.567 4.724 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 1936728 PQHBLMXSDCKWRR-DEOSSOPVSA-N 437.503 4.785 0 40 IJAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)[C@@H](C)CCC3 2306511 IBEGUUOFCQVJMK-AWEZNQCLSA-N 428.579 4.851 0 40 IJAB CCc1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2387602 FPQVGOAJFUFUJW-UHFFFAOYSA-N 427.533 4.710 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)c1 2411413 LUONBCCLWREEAZ-UHFFFAOYSA-N 442.544 4.665 0 40 IJAB COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)C(C)C)nn21 2418947 WBWVYYMMZUBWRH-MSOLQXFVSA-N 425.920 4.681 0 40 IJAB CC(=O)Nc1cccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 2630758 JVXHTCDWPKRIKL-JOCHJYFZSA-N 435.911 4.798 0 40 IJAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc(Br)cc1 2633399 SRRBGZVUDPJKCZ-UHFFFAOYSA-N 438.277 4.869 0 40 IJAB O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCCCCC1 2722271 MXKDVAUXKHWLGX-UHFFFAOYSA-N 444.984 4.519 0 40 IJAB CCc1cc2c(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)ncnc2s1 3357446 USODKCGTQNORPM-JTQLQIEISA-N 428.608 4.969 0 40 IJAB COc1ccc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c(OC)c1OC 6540994 CFOSZLHNBTZKNB-UHFFFAOYSA-N 429.513 4.755 0 40 IJAB CCCCc1cc(=O)oc2c3c(cc(OCC(=O)Nc4nccs4)c12)OC(C)(C)CC3 8765060 APPJUGVYVLWXAZ-UHFFFAOYSA-N 442.537 4.713 0 40 IJAB biogenic C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 8836690 PQBXYXROTBRQDF-KRWDZBQOSA-N 439.519 4.559 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(Br)c3)ccc21 8958924 FTJRPZLQORJHAV-UHFFFAOYSA-N 431.330 4.863 0 40 IJAB Cn1c(NC(=O)c2ccc(Cl)cc2)c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc21 9187871 CUZZCNGWRHBKHA-UHFFFAOYSA-N 432.863 4.840 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cn1cc(/C=C2/SC(=O)NC2=O)c2ccccc21 9192586 JFVGYJHAEQSPLJ-QGMBQPNBSA-N 425.897 4.566 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9238315 AXAHRYFXVOUNGJ-NHCUHLMSSA-N 445.523 4.790 0 40 IJAB COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9293670 SWSUHBBWVUFAQU-DHIUTWEWSA-N 443.894 4.548 0 40 IJAB CSc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 9434971 XJTVZNURPIZKDZ-UHFFFAOYSA-N 432.611 4.679 0 40 IJAB CN(C)C(=O)[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1 9465964 VBWOGLQYBIJZCI-NRFANRHFSA-N 434.590 4.841 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)n2C)c(C)n1Cc1ccccc1 9606947 MFZSZIDBTMEGIZ-UHFFFAOYSA-N 430.577 4.848 0 40 IJAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 9714132 XZZQTMOADYCGEX-UHFFFAOYSA-N 448.523 4.693 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)o1 9789077 ZOHAEXQNMDDCSN-LJQANCHMSA-N 433.489 4.897 0 40 IJAB COc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2ccccc2O3)cc1 9859499 TUNVGLOILLVUBL-UHFFFAOYSA-N 447.560 4.953 0 40 IJAB Cc1ccccc1Cn1c(=O)n(C2CCCCC2)c(=O)c2cc(Br)ccc21 9935574 CMRCZYVTUCXWNF-UHFFFAOYSA-N 427.342 4.788 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12 10187496 VNFHKLDQHONJKS-UHFFFAOYSA-N 436.558 4.855 0 40 IJAB COc1cc(Cl)c(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1OC 10592675 XGFZARMFANDJDZ-UHFFFAOYSA-N 442.899 4.538 0 40 IJAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)CCc3cccnc3)cc2N1 12089104 UAGJHSUYLRZNCH-YTQUADARSA-N 435.494 4.518 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C 12978712 GHSOZYQTGIJSEY-JTQLQIEISA-N 444.866 4.913 0 40 IJAB CCc1ccccc1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 12986914 TYCNMFKFBJWPCO-MHZLTWQESA-N 430.548 4.852 0 40 IJAB Cc1csc2nc(CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)cc(=O)n12 13015159 LNGYKZPHZAKDLI-SNVBAGLBSA-N 430.580 4.593 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)N(C)C[C@H]4COc5ccccc5O4)sc32)cc1 13117114 NFNBYNDTKFDDOD-IBGZPJMESA-N 447.560 4.675 0 40 IJAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3ccc(O)cc3)sc3c2CCCC3)cc1 13141257 OWEXKLSWXHTIDM-UHFFFAOYSA-N 449.528 4.667 0 40 IJAB CC(=O)c1nn(-c2cc(Cl)c(Cl)cc2Cl)/c(=N/C(=O)c2ccccc2)s1 16322068 LIYYELXIAOBAOS-FXBPSFAMSA-N 426.712 4.838 0 40 IJAB COc1ccc(-c2cc(OC(=O)COc3ccc(F)cc3)cc3sc(=O)oc23)cc1 16742247 DOFPAUASWHRXOH-UHFFFAOYSA-N 426.421 4.654 0 40 IJAB COc1ccc(Nc2nnc(S[C@H](C)C(=O)NCc3ccccc3Cl)s2)cc1 16770248 CGKIKGYZUGXBMD-GFCCVEGCSA-N 434.974 4.741 0 40 IJAB CCc1ccc(C(c2c(O)[nH]c3ccccc3c2=O)c2c(O)[nH]c3ccccc3c2=O)cc1 17102180 JBEUTKOSCDLCDH-UHFFFAOYSA-N 438.483 4.523 0 40 IJAB CC[C@H](C(=O)N1CCC[C@H](c2cc(C(F)(F)F)n3nc(C)cc3n2)C1)c1ccccc1 19500540 HAMCEKZTNBTNSW-ROUUACIJSA-N 430.474 4.956 0 40 IJAB COc1cccc(O[C@@H](C)C(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)c1 19564471 HBOFKDWVBKHKTJ-AWEZNQCLSA-N 445.466 4.651 0 40 IJAB Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1 19639254 KKLSNDFCDWPGBT-NSHDSACASA-N 443.832 4.522 0 40 IJAB CN(C)c1nc2ccccc2cc1CN1CCO[C@@H](c2ccc(Cc3ccccc3)cn2)C1 19686944 QDILRXUDVCLPQN-HHHXNRCGSA-N 438.575 4.860 0 40 IJAB COc1ccccc1CN1CCCC[C@@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 19764413 NWJVDSVGHFRCJK-HSZRJFAPSA-N 448.542 4.590 0 40 IJAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2)c2ccccc23)cc1 20355977 XDBLSBDNCJSYAC-UHFFFAOYSA-N 449.580 4.978 0 40 IJAB CC(C)[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccccc3Cl)N2C1=O 21936021 YUDLSQWMIYGFDM-UGSOOPFHSA-N 440.956 4.715 0 40 IJAB CCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(F)cc1 22110439 POUPHHPAHYNVAI-UHFFFAOYSA-N 437.338 4.727 0 40 IJAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)c(Cl)c1 23382451 APFOGGIDZQTSTG-OAQYLSRUSA-N 445.910 4.510 0 40 IJAB C[C@H](c1nc2ccccc2s1)N1CCN(Cn2nc(-c3ccccc3)[nH]c2=S)CC1 23849577 NBJQRPOORKWRMC-MRXNPFEDSA-N 436.610 4.554 0 40 IJAB CCc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)N2CCCCC2)cc1 28402800 OTXGSGLCAQHMMU-QHCPKHFHSA-N 432.564 4.929 0 40 IJAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(F)cc1 30753770 LXDMDIIBVZMHME-OAHLLOKOSA-N 438.952 4.535 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1 39773325 PKQQYJCTXOXWIQ-UHFFFAOYSA-N 428.561 4.960 0 40 IJAB CCOc1c(Br)cc(F)cc1NC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O 40040107 RJQGMXARYAOEHB-LJQANCHMSA-N 447.304 4.890 0 40 IJAB Oc1nc(N2CCc3ccccc3C2)nc2ncn(-c3ccc4ccccc4c3)c(=S)c12 40385756 XRHLDNKMVDTABL-UHFFFAOYSA-N 437.528 4.966 0 40 IJAB CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(OC)c(Br)c3)cc2s1 57313960 FISCYVZWUQCNCU-UHFFFAOYSA-N 434.315 4.668 0 40 IJAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(F)cc3Br)c12 58404069 CCIQSGKYFSKTNK-UHFFFAOYSA-N 429.249 4.691 0 40 IJAB CN(C[C@@H]1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)C1)C(=O)OC(C)(C)C 65578223 SAUPVZDLFWXVAQ-NRFANRHFSA-N 438.568 4.985 0 40 IJAB COc1cc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc(OC)c1OC 71279890 DONPZVFIVGYLDJ-INIZCTEOSA-N 429.517 4.611 0 40 IJAB O=C(CCc1cccc(Cl)c1)N1CC[C@@H](c2cc(CCOc3ccccc3F)[nH]n2)C1 72371709 SLJBYMUCDDDBKW-GOSISDBHSA-N 441.934 4.772 0 40 IJAB CCn1ncc(Cl)c1C(=O)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1 72393404 YWVCYPJUCHIDDU-UHFFFAOYSA-N 435.399 4.526 0 40 IJAB O=C(c1cc(Br)ccc1Cl)N1CCC(CSC2=NCCS2)CC1 90608306 RSFJMUZGWNHUSF-UHFFFAOYSA-N 433.824 4.791 0 40 IJAB O=C(N[C@@H](CCc1c(F)cccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749191 VUPYYWOPDYUKLO-QHCPKHFHSA-N 437.442 4.889 0 40 IJAB CCCCN(CCCC)CC(=O)Nc1ccc(CC(=O)N[C@@H](C)Cc2ccccc2)cc1 95851928 GRXHWSNBIBIZJU-QFIPXVFZSA-N 437.628 4.817 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3)ccc2Cl)c1 108213496 NXJLCCGLOICTIQ-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3C[C@]4(C)CCC[C@@H]3C4)c2c1 215700807 HWQQEKKMLPQIAM-QQANJFRISA-N 443.547 4.739 0 40 IJAB COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 223429661 XTPMMUPZUHSAOR-UHFFFAOYSA-N 435.860 4.859 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C)cc1 223481594 OOXMEKMNIYJALC-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 224271327 NNXYUIYYPLMLPS-JOCHJYFZSA-N 442.987 4.893 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224818849 XJZYZNYLSTUMPW-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 225171021 KZQVAQMQCSKILT-UHFFFAOYSA-N 436.577 4.851 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225796720 RFZBHYRPNSDYHG-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCCCC3)n2)o1 225915904 QFKRDUFSYVBHDS-UHFFFAOYSA-N 442.633 4.625 0 40 IJAB CCc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 225987058 QAYNAPNQOUUXFI-UHFFFAOYSA-N 442.968 4.909 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1 257203101 AOSCZHVVRCWFFG-SANMLTNESA-N 444.554 4.780 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4cc5c(nc4O)CCC5)C3)c2)cc1 257221877 DQXPKWKHFZQOBE-HXUWFJFHSA-N 443.547 4.675 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cccnc4)CC3)C[C@@H]21 257256085 KKAPSXCHDPDJGX-PZJWPPBQSA-N 426.944 4.906 0 40 IJAB Cc1nc([C@@H]2CCN(Cc3ccc(F)cc3)C2)nc(C)c1CC(=O)Nc1ccccc1F 257315057 UZSUORCLWOWFRP-LJQANCHMSA-N 436.506 4.542 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C(=O)N1CCC(C)CC1 408705525 HUCFAMXDJUQAIN-UHFFFAOYSA-N 444.597 4.800 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cc(Br)cc2C)cc1 409099163 SHCSVYPKDWCZHP-UHFFFAOYSA-N 445.386 4.994 0 40 IJAB O=C(Nc1cccc(F)c1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409135584 RJJPRIOMPWNKSS-UHFFFAOYSA-N 432.436 4.880 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccc(Cl)cc3)cc2)cc1 409363937 KDEPTOBLXWGHLB-UHFFFAOYSA-N 442.968 4.698 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 409381222 DSRYEGNUNVVLJZ-UHFFFAOYSA-N 434.496 4.818 0 40 IJAB CCCOc1ccc(C(=O)NCCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OCC 1583933572 LVAJQDHBMBMKBU-UHFFFAOYSA-N 439.339 4.940 0 40 IJAB C[C@H](NC(=O)N1CC[C@H](c2ccc(F)c(F)c2)C1(C)C)C(=O)N1c2ccccc2C[C@H]1C 1681181250 PUPXHPUNTXLKSR-JTDSTZFVSA-N 441.522 4.609 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2 882899 UDAAHVJHXJQFAJ-UHFFFAOYSA-N 428.945 4.629 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1)NC1CCCCC1 924646 NOQWWHCWLBQCRI-UHFFFAOYSA-N 427.961 4.524 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccc(OC)cc3)cc2c1 1327226 BBGYEPXVRVBZFD-UHFFFAOYSA-N 442.519 4.728 0 40 IJAB CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3cccc(OC)c3)cc12 1463698 YQLWMPUYEXICHV-UHFFFAOYSA-N 433.254 4.908 0 40 IJAB biogenic Cc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Br)cc2)c1 1514124 ICTZOKCUWWPMMU-UHFFFAOYSA-N 449.304 4.658 0 40 IJAB CCn1c(NC(=O)c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c(=O)c2ccccc21 2353972 BTVKVMCXQWWEEX-UHFFFAOYSA-N 428.488 4.958 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 3302238 YNYTXKQVGOKCQU-UHFFFAOYSA-N 441.487 4.734 0 40 IJAB Clc1ccc(OCc2nnc(SCCN3CCCCC3)n2Cc2ccco2)cc1 4399823 OQAWLIMCQATBNU-UHFFFAOYSA-N 432.977 4.730 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)c3ccc(C)cc3C)o2)cc(OCC)c1OCC 5169582 NUMCZBTXAUHBSH-UHFFFAOYSA-N 425.485 4.802 0 40 IJAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810109 PYOWEISSEJUEAG-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC3(CC(=O)O)CCCCC3)c(C)c12 8878831 OGZDROMBLLTYLQ-UHFFFAOYSA-N 439.508 4.548 0 40 IJAB biogenic COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1 8959241 LVVIUDCDISTWIS-UHFFFAOYSA-N 440.540 4.754 0 40 IJAB Cc1cccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c1 9030293 NCXOMBJUACKHHU-UHFFFAOYSA-N 437.087 4.879 0 40 IJAB CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1 9168093 IUYHKERTJNLMCO-UHFFFAOYSA-N 444.597 4.848 0 40 IJAB Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1 9169379 WKHNGKVFFGWHET-UHFFFAOYSA-N 430.570 4.594 0 40 IJAB CC(C)(C)c1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1 9408909 XNARGZFWVCNTQI-MHECFPHRSA-N 431.536 4.804 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)C(C)C)n2C2CCCCC2)cc1OC 9493666 AOZGEPDSBZRSRW-INIZCTEOSA-N 446.617 4.720 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1ncnc2sccc12)c1ccccc1 9500752 FKUOSRHNHPEVQC-OAHLLOKOSA-N 448.573 4.913 0 40 IJAB COc1cccc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)c1 9540775 ZAJOCNYRAWQCLB-DEOSSOPVSA-N 440.503 4.548 0 40 IJAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9585432 KBCZYTYKIQAJIU-UHFFFAOYSA-N 435.883 4.890 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3O)n2CC(C)C)cc1 9615080 UPOXNBZSTJUKJE-UHFFFAOYSA-N 446.960 4.700 0 40 IJAB COCCn1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1cccc(C)c1 9639124 HDCBCLGWERTYOQ-UHFFFAOYSA-N 441.944 4.896 0 40 IJAB Cc1ccc(Cl)c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c1Cl 9642529 NKLGBBKDJMTUNM-JTQLQIEISA-N 436.364 4.837 0 40 IJAB CCOc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc(OCC)c1OCC 9713472 KSKOXJVUCJESQA-UHFFFAOYSA-N 437.540 4.779 0 40 IJAB Cc1nc(Oc2ccccc2)cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 12223819 VMEIBLYHORBGQJ-UHFFFAOYSA-N 442.441 4.559 0 40 IJAB CCOc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C(C)C 12411327 LSWBMCJTSBLDLW-UHFFFAOYSA-N 437.005 4.681 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2c(-c3ccccc3Cl)noc2C)N2CCCC2)cc1 12792124 NXIMAMIQTMDJIN-OAQYLSRUSA-N 439.943 4.879 0 40 IJAB O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccccc1I 12862556 HAEMQKJYLWCVJX-UHFFFAOYSA-N 449.317 4.753 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1ccccc1F 12869875 BZTMETDLKIFBLW-SFHVURJKSA-N 446.935 4.633 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)N(C)CC(=O)Nc1ccccc1Br 12882725 IUJLMIGPGJDDOO-UHFFFAOYSA-N 444.354 4.592 0 40 IJAB COc1ccc([C@@H]2CCCN2Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)c(OC)c1 13128742 JRVQWADAOSAHAA-KRWDZBQOSA-N 437.521 4.599 0 40 IJAB COc1ccc(C2(C(=O)N3CCC[C@@H]3c3nnc(SCc4ccccc4)n3C)CC2)cc1 13565253 AORMCWUDUKKPPC-OAQYLSRUSA-N 448.592 4.511 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714246 HNWVLTFEPOIBIO-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB COc1ccc(NC(=O)CS[C@@H]2c3ccccc3C(=O)N2CCc2ccccc2)cc1 13957676 WGYOOQRMBPAUBO-RUZDIDTESA-N 432.545 4.764 0 40 IJAB Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)ccc2o1 14269412 UVINUNTYISRFAG-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB CC(C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 15521062 DOZZQNIVNJTGAB-JOCHJYFZSA-N 437.005 4.792 0 40 IJAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccs1 15731975 UOSNBYQNFSMXCH-UHFFFAOYSA-N 440.575 4.635 0 40 IJAB CCc1ccc(Nc2nnc(SCC(=O)Nc3cccc4nsnc34)s2)cc1 19076984 PGNQYSKCKWPZOG-UHFFFAOYSA-N 428.568 4.580 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 19235953 DEWBTMKTRLMKPD-SQJMNOBHSA-N 447.554 4.921 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2ccc(OC)cc2OC)n1 19525584 VZCQKRJDFWKPCG-QFIPXVFZSA-N 446.551 4.876 0 40 IJAB Cc1ncsc1C(=O)N1CCCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccc1)CCC2 19706121 PSLDPICDNJEENY-NRFANRHFSA-N 447.608 4.870 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 20458232 HIWWVJPTHVEFHX-JOCHJYFZSA-N 442.968 4.803 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1 21089764 AKJGSTHDTDXBGU-UHFFFAOYSA-N 436.581 4.887 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 21128441 OBAGPCIYRWBXTM-HNNXBMFYSA-N 428.872 4.708 0 40 IJAB Cc1ccc2cc(COC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)c(Cl)nc2c1 21467729 CWVKGBKFZBPCQQ-SFHVURJKSA-N 432.307 4.693 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nnc(C(C)(C)C)n3N)ccc21 21740731 VMCIYLPYUKLWRZ-CQSZACIVSA-N 436.585 4.537 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN[C@@H](c1ccc2c(c1)CCC2)c1cccs1 22791548 PZPJWRUHGWZFCU-QLXKLKPCSA-N 445.588 4.680 0 40 IJAB COc1cc(C(=O)N(C)Cc2ccccc2C(F)(F)F)cc(OC)c1Br 31088272 GSAQZEJXABUWNU-UHFFFAOYSA-N 432.236 4.757 0 40 IJAB O=C(CCCn1c(=O)oc2ccccc21)NC[C@H]1CC2c3ccccc3C1c1ccccc12 32721804 RRLWZUZWSQRLNI-OVALSLBJSA-N 438.527 4.788 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccccc3n2)c1)c1ccccc1 33067806 WBISFQKPJDWKED-QFIPXVFZSA-N 427.504 4.714 0 40 IJAB CCOc1ccc(-c2noc(-c3cc4cc(Br)cc(OC)c4oc3=O)n2)cc1 35592648 CPIZHVAPLVUKHA-UHFFFAOYSA-N 443.253 4.680 0 40 IJAB Cc1cc(NC(=O)c2cc(-c3ccccc3)nc3onc(-c4ccc(F)cc4)c23)nn1C 36618459 HFUMKTAYXFROIS-UHFFFAOYSA-N 427.439 4.990 0 40 IJAB Cc1cc2nc(Sc3nnc(-c4cccnc4)n3Cc3ccco3)c3ccccc3n2n1 40071547 MOFHGKULORGKFC-UHFFFAOYSA-N 439.504 4.637 0 40 IJAB CCCN(Cc1cc(=O)[nH]c2c(C)cc(C)cc12)C(=O)Nc1ccccc1C(=O)OCC 41078083 FGUXXDIFMRWLAY-UHFFFAOYSA-N 435.524 4.766 0 40 IJAB Cc1nccc(-c2cccc(NS(=O)(=O)c3csc(-c4ccc(F)cc4)n3)c2)n1 58363113 USDTXCYVECSHGR-UHFFFAOYSA-N 426.498 4.515 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(COc4ccccc4)o3)n2)cc1 59212642 SVCYYWTVJZMLFV-UHFFFAOYSA-N 438.534 4.811 0 40 IJAB CCOC(=O)/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@@H]1O 65740845 HJLQGUYINSNRGP-CCISSDKNSA-N 427.544 4.535 0 40 IJAB in-vitro Cc1cccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc(F)c(F)cc3c2=O)c1 67340579 BFANJARTCLPRIJ-UHFFFAOYSA-N 443.446 4.608 0 40 IJAB Cc1nnc(-c2ccc(C(=O)N3CCC[C@@H](Cc4nc(C5CCCCCC5)no4)C3)cc2)o1 89736377 NNEOIUYBDJWVKM-SFHVURJKSA-N 449.555 4.961 0 40 IJAB O=C(Nc1ccc(F)cc1)N1CCCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 95948959 HLNROLRPSTWNFE-UHFFFAOYSA-N 433.409 4.532 0 40 IJAB CCOc1cccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 216315389 GMTVQOCXLHLZTF-AREMUKBSSA-N 446.572 4.790 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCSCc1ccccc1Cl 219675299 RNRIEAYNOBNUCO-ZDUSSCGKSA-N 428.779 4.919 0 40 IJAB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220727218 JLLWSHGDOCWLGQ-OAQYLSRUSA-N 430.957 4.985 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 223063763 KWECTSYNNYYGFF-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 223316918 JIMFJYRBTHGHEF-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 223470929 XRDHLKLTZIJBPY-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(C(C)C)cc3)cc2)cc1 224084562 JQBTUMXYZZLUKE-UHFFFAOYSA-N 438.549 4.549 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 224692188 NFOZQHKTJXKQNL-LJQANCHMSA-N 430.976 4.751 0 40 IJAB CCCOCc1cc(C(=O)Nc2ccc(I)cc2)ccc1OCC 224705555 GMDPKOROKMOINQ-UHFFFAOYSA-N 439.293 4.869 0 40 IJAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1)c1ccc(C)cc1C 224903814 BRLXRRRTYVDVSW-KDYMBEQYSA-N 432.520 4.943 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224962344 WSNOPUXUUOGRJP-RUZDIDTESA-N 438.612 4.776 0 40 IJAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 225064894 NLPNAAXLSSPAPH-VNLJKWRZSA-N 430.504 4.561 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225168010 DJJZPCTZUPRNDF-CVEARBPZSA-N 437.367 4.704 0 40 IJAB CCOc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1 225173127 UHRAFZIQKHVZQX-NKFKGCMQSA-N 448.588 4.975 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)ccc1OCC 225777328 MHOHFBGQLBQKHU-UHFFFAOYSA-N 431.916 4.602 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(C(=O)CCCc4cn[nH]c4)C[C@H]3C[C@H]21 257247532 IZJZGGFPABMWRU-NNHNJENNSA-N 443.975 4.552 0 40 IJAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 260710334 GTFHAEHUNGIXGQ-MRXNPFEDSA-N 437.569 4.611 0 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LRQNNDAPQSDOCO-UHFFFAOYSA-N 446.334 4.928 0 40 IJAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1SCC(=O)Oc1ccc(C)cc1 917306 PGZAKTZUSGKKFF-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB COC(=O)c1ccc(N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 3178987 XDRLTCFMKXHHPZ-INIZCTEOSA-N 436.122 4.665 0 40 IJAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1ccco1 3249198 MONOMXJJAQTFIP-UHFFFAOYSA-N 433.869 4.634 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3Cl)n2C(C)C)cc1 3481788 CLHKLVFVLLWDIR-UHFFFAOYSA-N 430.961 4.597 0 40 IJAB COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nc4ccccc4n32)cc1 4787277 XEEJGYCODAXTIH-QHCPKHFHSA-N 445.519 4.988 0 40 IJAB CN(C)c1ccc([C@@H](CNC(=O)c2cccc(N(C)C)c2)c2c[nH]c3ccccc23)cc1 5688263 QGSLGUPTHNTOFI-XMMPIXPASA-N 426.564 4.862 0 40 IJAB COCCCNC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O 8791508 CWYPYYLMNFSKHX-UHFFFAOYSA-N 433.504 4.908 0 40 IJAB biogenic CCCCc1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1 8871038 UZCVGJKLLPYSNI-IBGZPJMESA-N 444.535 4.834 0 40 IJAB CCOc1ccc(N2C[C@H](CNC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1 9039742 PWJTZGDVFMHOLM-FQEVSTJZSA-N 443.547 4.527 0 40 IJAB O=C(O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)cc1Cl 9109261 AUEAQWAEBFGRIQ-VCHYOVAHSA-N 440.814 4.530 0 40 IJAB COc1cccc(/C=c2/sc3nc4ccccc4n3c2=O)c1OCc1cccc(Cl)c1 9246509 KNQUYGKXHYYMPP-FYJGNVAPSA-N 448.931 4.698 0 40 IJAB CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1 9328534 ZPWSQPMAMKDGBQ-IBGZPJMESA-N 434.521 4.587 0 40 IJAB CCOc1ccc2nc(Sc3ccc(Cl)cc3)c(/C=C3\NC(=S)NC3=O)cc2c1 9355045 FYZLWXNLYOYHPV-WQRHYEAKSA-N 441.965 4.783 0 40 IJAB COCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1c[nH]c2ccccc12 9382314 JTRYEUYSTIGDHO-UHFFFAOYSA-N 449.580 4.729 0 40 IJAB CCOc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2CCCN2CCOCC2)cc1 9500545 NOMKTHGDECWRDO-LCUIJRPUSA-N 441.572 4.709 0 40 IJAB CCc1cccc2c(C(=O)CSc3nnc(CN4CCCC4)n3-c3ccccc3)c[nH]c12 9873230 PUBNUMFLBRFGCN-UHFFFAOYSA-N 445.592 4.882 0 40 IJAB COC(=O)c1ccc(CSc2nnc(S[C@H](C)C(=O)c3ccc(F)cc3)s2)o1 9882198 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O=C(Nc1ccccc1Br)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15350137 GUGZJGGHDXGNCO-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)Nc3ccc(C)c(C)c3)nc2c1 15865438 JHYHDBBCDOLTFQ-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB O=C(Nc1ccccc1C(=O)c1ccccc1)C(=O)Nc1ccccc1C(=O)c1ccccc1 16477045 IVTPKBBAFISNAL-UHFFFAOYSA-N 448.478 4.726 0 40 IJAB COc1ccccc1CN1CCC[C@H]([C@@H](NC(=O)c2ccccc2C)c2ccccn2)C1 19236844 GVFQLIZOLGYTFV-BKMJKUGQSA-N 429.564 4.782 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCN2C(=O)COc2ccc(C)cc2OC)n1 19525631 NEMKIOQOTGRIPF-OAQYLSRUSA-N 446.551 4.551 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)s1 19568814 DYKMDHCFEZMZHC-NSHDSACASA-N 425.432 4.640 0 40 IJAB C/C(=C\c1ccccc1)CN1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1 19702144 XIAAXDPECHWDHX-HCUHUEOSSA-N 447.604 4.662 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCc4ccccc43)c2)cc1 20104700 YQAYSLINCSMROX-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1ccccc1 21006121 CWAKUNSRBLZHPT-UHFFFAOYSA-N 441.413 4.517 0 40 IJAB CC[C@H](NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccc(Cl)cc1 24255864 HHAAPZXEMHYNTG-MAUKXSAKSA-N 439.865 4.687 0 40 IJAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1-c1ccccc1 24970461 DGJAJGBFQXYAPO-UHFFFAOYSA-N 440.469 4.528 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(OCc2c(C)noc2C)cc1 25274432 GEFFJJDWZPJCJX-UHFFFAOYSA-N 436.468 4.566 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)Cc1nc(-c2cccs2)oc1C 25596986 SXGKCFXERNSHTC-UHFFFAOYSA-N 435.343 4.684 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1N1CCCC1=O 30756268 IXNCGVUVLUPCRY-UHFFFAOYSA-N 449.743 4.583 0 40 IJAB COc1ccc(-c2nc(NC(=O)[C@@H]3CCCCN3C(=O)c3cccs3)sc2C)cc1 30857730 JSHQVQYQLGORTH-KRWDZBQOSA-N 441.578 4.822 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)Cn4nnc(-c5ccccc5)n4)cc3)sc2c1 33853673 QTFHMENFIQALIK-UHFFFAOYSA-N 426.505 4.564 0 40 IJAB Cc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2cccc3ccccc23)c1 35378663 PDXXCURQKVPCAE-UHFFFAOYSA-N 439.471 4.889 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1 36705514 XBEKDRPSEZGBKQ-UHFFFAOYSA-N 448.914 4.855 0 40 IJAB COc1cccc(NC(=O)CN(CC(=O)Nc2cc(Cl)ccc2F)c2ccccc2)c1 40158303 JCHGLQSDWDDUMD-UHFFFAOYSA-N 441.890 4.572 0 40 IJAB Cc1sc2nc(-c3ccccn3)nc(N[C@H]3CCCCNC3=O)c2c1-c1ccccc1 48302501 MFVRLQOIRIFONU-SFHVURJKSA-N 429.549 4.809 0 40 IJAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2)cc1 59515898 RMLGBGWNMRXHNA-UHFFFAOYSA-N 442.968 4.521 0 40 IJAB CC(=O)N1CC[C@@H](c2c(C(=O)NCCOc3ccc(C)cc3C)sc3ccccc23)C1 72352586 YTMGMAZELFGQES-LJQANCHMSA-N 436.577 4.663 0 40 IJAB CC[C@@H](C(=O)N1CCC(c2ccc(Nc3ccccn3)cn2)CC1)n1cnc2ccccc21 72374266 NUMZJPLQKFUMAB-QHCPKHFHSA-N 440.551 4.927 0 40 IJAB Cc1cc(Cc2ccc(C(F)(F)F)cc2)cc([C@@H]2CCN(C(=O)Cc3ccccn3)C2)n1 72374761 HPVOODKIFUFKBQ-HXUWFJFHSA-N 439.481 4.953 0 40 IJAB CCSc1ccccc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 222538332 MLEIVQHPLIKKMJ-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 222888718 VLMIQFVAEPMJFM-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223268799 HINSXCMGRZXQCJ-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1nccs1 223334482 GUPOPZUMCZKBAN-VQTJNVASSA-N 435.578 4.711 0 40 IJAB Cc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)c(C)c1 223466101 XIYBYNAVYPATTB-UHFFFAOYSA-N 430.614 4.830 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2F)cc1 223867976 XZEFIFSINIAYKN-DHIUTWEWSA-N 430.508 4.894 0 40 IJAB Cc1ccc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224078320 QQTHUONXAQFMFQ-NRFANRHFSA-N 438.637 4.747 0 40 IJAB Cc1cc(C(=O)NCc2ccccc2F)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224090793 UKFDYPYGVAOHDK-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cc1C 224178211 WXUXWOSHPAJCIE-GOSISDBHSA-N 440.540 4.759 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 224612330 PPOKXAJTCDMAFO-XZOQPEGZSA-N 430.508 4.894 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NCC(C)C)cc1 224768345 HVCYPBKWGNWFIO-DEOSSOPVSA-N 426.576 4.900 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 224943623 BJFZMRRRPLNJHC-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)NCc1ccccc1 225810902 KFTOIQWGWMAEDN-UHFFFAOYSA-N 428.410 4.653 0 40 IJAB COc1cc(C(F)(F)F)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981428 GUMVEZSFBXRPCB-UHFFFAOYSA-N 444.910 4.956 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCc1c(Cl)cccc1Cl 408573906 FDCPYMGDUIOWIP-UHFFFAOYSA-N 444.336 4.669 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 408596655 TWUVEIMFTOEIDX-UHFFFAOYSA-N 446.370 4.748 0 40 IJAB Cc1cccc(C2=N/C(=C/c3cc(Br)cc(Br)c3O)C(=O)O2)c1 408846859 ROAOHHXMAJKKNR-VGOFMYFVSA-N 437.087 4.570 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)c(C)c2)c(Br)c1 409108683 YMMNTSHVGFJRSA-UHFFFAOYSA-N 445.386 4.994 0 40 IJAB CCCCc1nnc(NC(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)s1 614507889 XVXVYPDAIOIRNG-UHFFFAOYSA-N 425.539 4.815 0 40 IJAB COC(=O)c1ccc(NC(=O)c2oc3ccccc3c2CSc2cccs2)nn1 619601994 CJVSKNVBYFMIFJ-UHFFFAOYSA-N 425.491 4.616 0 40 IJAB O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCC1 674957 IDGZHLQSXYVYNM-CABCVRRESA-N 443.267 4.542 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 987062 RUWKXVLJTYKGPA-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB O=C(Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2)c1ccccc1 1090259 NOEJEWYBMDBOOT-UHFFFAOYSA-N 438.277 4.704 0 40 IJAB O=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1)c1ccccc1 1409914 DQPRZLMDTMQIOB-LVWGJNHUSA-N 434.908 4.581 0 40 IJAB COc1ccc(NC(=O)[C@H](c2cccs2)N(Cc2ccc(C)cc2)C(C)=O)c(OC)c1 1413079 BILLWRNDBZSTNE-QHCPKHFHSA-N 438.549 4.802 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc3c(cc2NC(=O)C(F)(F)F)-c2ccccc2C3)cc1 1599691 MYTPMPCWTHOVKY-UHFFFAOYSA-N 446.450 4.868 0 40 IJAB CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1775139 NXPLDAUYCRLMSD-AWEZNQCLSA-N 432.856 4.586 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc(C)c1C 1803640 ADXCHYZYLNEVQN-UHFFFAOYSA-N 446.579 4.530 0 40 IJAB COc1cc2oc(=O)c3c(c2cc1OCC(=O)c1c(C)n(C)c2ccccc12)CCCC3 2444210 HECCHMARTBGYDO-UHFFFAOYSA-N 431.488 4.742 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)s2)cc1 2660364 XOMGDJXUMQYDBS-GOSISDBHSA-N 426.567 4.576 0 40 IJAB Cc1ccc(Cl)c(NC(=O)CN2C(=O)[C@@H](C)N(c3ccc(Cl)cc3)C2=O)c1Cl 3261416 HFXNAIZVEZQXIR-LLVKDONJSA-N 440.714 4.751 0 40 IJAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)c1 4122652 QRTXXGSUQWTKTD-UHFFFAOYSA-N 441.597 4.597 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1 4325464 ZHQCGPDBHZNPGI-UHFFFAOYSA-N 448.589 4.655 0 40 IJAB CSc1nc(NCCCO)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 9307550 AZMROJHGZCXMFE-UHFFFAOYSA-N 446.642 4.806 0 40 IJAB O=C(COc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC12CC3CC(CC(C3)C1)C2 9561783 WJDUWXSHDGKICB-UHFFFAOYSA-N 440.547 4.669 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(C)cc1 9579628 YIMIDTLPKGACMK-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(COC(=O)COc1ccc(Nc2ccccc2)cc1)Nc1ccc(Cl)cc1F 9585453 JBVVAVGBZKQNLN-UHFFFAOYSA-N 428.847 4.783 0 40 IJAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 9799890 HRVASSVAYSMDAO-MRXNPFEDSA-N 449.532 4.967 0 40 IJAB O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1 9865700 UFUKMOZOEPFQSF-UHFFFAOYSA-N 445.906 4.746 0 40 IJAB CCCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1N1CCOCC1 10059857 ANDPZCWSTXZECH-UHFFFAOYSA-N 437.323 4.649 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(C)=O)cc1 10434543 ZMBDVVJXCKALBN-HSZRJFAPSA-N 426.476 4.839 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12632480 PDKFMEVZUYCEFO-OAHLLOKOSA-N 445.972 4.621 0 40 IJAB COc1ccc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c2ccccc2)cc1 12697851 KLQZOXXBTAZQSK-DVECYGJZSA-N 434.923 4.607 0 40 IJAB O=C(CN(C(=O)c1csnn1)c1ccc(C2CCCCC2)cc1)NCc1ccccc1 12869734 DSTPKCVLPRJBRJ-UHFFFAOYSA-N 434.565 4.549 0 40 IJAB CCCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2OC)cc1OCC 13010642 HMDJOQJRKNFVBS-FDPSAONLSA-N 441.524 4.856 0 40 IJAB CC(=O)c1cccc(NC(=O)N2CCC(c3nnc(SCc4ccccc4)n3C)CC2)c1 13565097 ASPXLTUFYUAXPZ-UHFFFAOYSA-N 449.580 4.722 0 40 IJAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C1=O 13750927 UZHWSKWLWRXIMO-FSSWDIPSSA-N 436.870 4.839 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1sccc1-c1ccc(C)cc1 13986748 IRHJRJDQXMEJII-UHFFFAOYSA-N 425.506 4.885 0 40 IJAB O=c1c2c3c(sc2ncn1C[C@H](O)COC(c1ccccc1)c1ccccc1)CCCC3 14184115 APESZUVIFZZYKR-FQEVSTJZSA-N 446.572 4.504 0 40 IJAB CC[C@H](c1nnc(SCc2nc(-c3ccsc3)no2)n1Cc1ccccc1)N(C)C 14200564 GXAYIBGVJYRBRP-QGZVFWFLSA-N 440.598 4.743 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@H]2C)sc2c1CCCC2 15946869 SOLLNVQBBNJMBF-MRXNPFEDSA-N 441.597 4.701 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1c(Cl)cccc1Cl 16491338 CCKNRRGQBYGMTH-UHFFFAOYSA-N 441.380 4.956 0 40 IJAB Cc1cnn(CCC(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c34)CC2)c1 19239968 CWLMQCAQVCLSSA-UHFFFAOYSA-N 449.477 4.666 0 40 IJAB Cc1noc(C)c1C(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 19579795 GBAXYGPORMSTHI-HHHXNRCGSA-N 445.563 4.558 0 40 IJAB COc1cccc(Cc2ccc(C3CCN(C(=O)c4cn5ccc(C)cc5n4)CC3)nc2)c1 19690414 UXVPGONCQGAHAZ-UHFFFAOYSA-N 440.547 4.657 0 40 IJAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3F)ccc21 20767160 PEYSHLOOSIHFAO-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB COCCc1ccc(-c2csc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)n2)cc1 22142342 PUJWIIHLWYDORN-IBGZPJMESA-N 435.549 4.529 0 40 IJAB O=C(CSc1nncn1Cc1ccco1)N1c2ccccc2SC[C@@H]1c1ccccc1 22193810 NKABHTRTVOQUFG-HXUWFJFHSA-N 448.573 4.892 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 22308682 ZVXAELPRRNGNNL-LJQANCHMSA-N 440.540 4.515 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc3cc(Br)ccc3[nH]2)N2CCCC2)cc1 24830828 OYCBPCLLPVWIET-OAQYLSRUSA-N 442.357 4.506 0 40 IJAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@H]1CCCC[C@@H]1c1nc2ccccc2s1 32904435 MIVANYVWEKUMIJ-PMACEKPBSA-N 431.565 4.526 0 40 IJAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 32967178 JSNLHTUBEHLVGP-UHFFFAOYSA-N 446.457 4.528 0 40 IJAB CCc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)(C)C)cc2c1 35313508 RNUVQBZEFMMMQO-XMMPIXPASA-N 448.563 4.628 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 35374636 QNWDUSMUDZYWSX-KWNHSTDBSA-N 426.541 4.505 0 40 IJAB COc1ccc(-c2cc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1 36709740 APDWOVVCAMXJMB-UHFFFAOYSA-N 435.427 4.782 0 40 IJAB CCN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1 39986884 NPASLZITHVRYNW-UHFFFAOYSA-N 436.455 4.508 0 40 IJAB O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1ccccc1C(=O)c1ccc(Cl)cc1 40049983 ADQDOIKOXIQJEL-UHFFFAOYSA-N 446.934 4.606 0 40 IJAB O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CC=CC[C@H]1c1nc2ccccc2s1 48325010 YACTXTHPVAEBSH-NHCUHLMSSA-N 428.561 4.907 0 40 IJAB O=c1[nH]c(N2CCN(c3ccccc3F)CC2)nc2c(-c3cccc(Cl)c3)csc12 48988975 OPFOGVNYLABMQO-UHFFFAOYSA-N 440.931 4.771 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccccc3)cc2)cn1 49422154 RYFXDRORFHAZGM-UHFFFAOYSA-N 440.503 4.753 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c(C)c1 57425425 OWWMMMPIOCUUGS-UHFFFAOYSA-N 435.574 4.854 0 40 IJAB COc1ccc(C(=O)CSc2ccc(-c3cccc(Br)c3)nn2)cc1OC 57486359 SMFRLXRAWOXAIY-UHFFFAOYSA-N 445.338 4.898 0 40 IJAB O=C(/C=C/c1ccc(Br)o1)Nc1ccc(=O)n(Cc2ccccc2Cl)c1 58414901 ZHUXEGXZOCBYET-VQHVLOKHSA-N 433.689 4.557 0 40 IJAB OCCN(Cc1ccc(OCc2ccccn2)cc1)Cc1cc(Br)ccc1F 60381435 CCYFUCYXQBWPFQ-UHFFFAOYSA-N 445.332 4.557 0 40 IJAB Cc1cccc([C@H]2CCCN2c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1 71970480 SSYDKSYSPSLQPE-MRXNPFEDSA-N 434.849 4.950 0 40 IJAB O=C(c1ccc(F)cc1)N1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72380034 OVSIFHBNNVRXRJ-MRXNPFEDSA-N 447.432 4.819 0 40 IJAB Cc1csc(C2(NC(=O)c3cnn(-c4ccccc4)c3Br)CCCC2)n1 96006707 PVUHLNRAVKFNOR-UHFFFAOYSA-N 431.359 4.599 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 100744922 BERXNMPMOXOUNS-IAGOWNOFSA-N 440.293 4.514 0 40 IJAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1 102759496 WETDZGATNOLJMJ-BHIFYINESA-N 434.492 4.599 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220566429 NISOFSBNXSHFPF-GOSISDBHSA-N 428.476 4.506 0 40 IJAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 223021659 FUIDMWWMAYZPAY-QFIPXVFZSA-N 437.927 4.770 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 223089911 RAMPLVLOVDFFAU-RTBURBONSA-N 430.589 4.948 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2N1CC(C)C 223119844 WMIHROYBHOFRGB-UHFFFAOYSA-N 440.352 4.829 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)c1 223948069 ATAHEOJFRVUULE-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB O=C(NC1CCCCC1)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224064640 ZCGOVEBORFITQI-UHFFFAOYSA-N 427.353 4.857 0 40 IJAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 224331237 IHRHWRQBYXXKOY-TUACAJSNSA-N 432.593 4.802 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)c1 224645823 GEVDGOHSGLVIGY-LJQANCHMSA-N 430.589 4.618 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224767484 HPOLYLPIWVRBKD-JOCHJYFZSA-N 448.579 4.778 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225235031 TVRJJQUVTVPNIP-RBUKOAKNSA-N 442.575 4.834 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225553885 HQPXNUGYIDDHSV-GOSISDBHSA-N 430.976 4.784 0 40 IJAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 225745630 XALQPYHRXSZCNZ-AREMUKBSSA-N 446.566 4.781 0 40 IJAB S=C(Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1)NC1CCCCC1 226008953 BJLCNXMFXPLEEC-UHFFFAOYSA-N 430.666 4.857 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CN(Cc3c(C)nn(C(C)C)c3C)CCO2)n1 257336900 YQMVEZPIBIKLDS-QFIPXVFZSA-N 440.617 4.866 0 40 IJAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(OC)c(O)cc3Br)N21 260763070 IJAOSHOSUFFFNJ-AFBMGJRZSA-N 434.359 4.538 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1 408656008 FBLPZSSSDOEABY-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2C)cc1 409029279 YFZCYBUWEYGBHG-UHFFFAOYSA-N 426.582 4.505 0 40 IJAB COc1ccc(C[C@@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br 409161750 PITQUMOHDUPMDQ-INIZCTEOSA-N 440.746 4.918 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccccc3C)[C@](O)(C(F)(F)F)[C@@H]2C1 409357982 LHEHOLSGGIVJAA-WHSLLNHNSA-N 426.479 4.675 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)C2CCCCC2)c(C)c1 409367186 JCGOMQOFYLDGRX-OAQYLSRUSA-N 442.625 4.813 0 40 IJAB CCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1cccc(C)c1 1083102818 CCIZNNYATXAVRF-BQYQJAHWSA-N 438.261 4.675 0 40 IJAB O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 652203 GDQNAKJMZOZPJV-UHFFFAOYSA-N 428.157 4.647 0 40 IJAB CCc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2cccnc2)cc1 1404888 YPWJEJZKMYAZNV-RUZDIDTESA-N 442.950 4.732 0 40 IJAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)cc1 7060029 QIIVTBLBMPRMGE-QZTJIDSGSA-N 432.402 4.510 0 40 IJAB O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc2c(c1)OCCO2 8830026 DPMQPJCMFDVIGO-UHFFFAOYSA-N 435.549 4.691 0 40 IJAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)cc1OCC 8845837 DVUBLGCIIGPZEY-XMMPIXPASA-N 435.524 4.925 0 40 IJAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)N4CCCC4)n3C)c3ccccc3n2)cc1 8861296 UGBALHJLKFJDTJ-UHFFFAOYSA-N 443.576 4.720 0 40 IJAB O=C(CCNc1ncnc2scc(-c3ccc(Br)cc3)c12)N1CCCC1 8988507 MWIUCTPZMBWMEI-UHFFFAOYSA-N 431.359 4.545 0 40 IJAB COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 9158277 AARNTHXWEJZYEM-HFZDXXHNSA-N 446.503 4.963 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccc3c(c2)OCO3)cc1 9460361 SVFAUPUGFRELEA-UHFFFAOYSA-N 428.488 4.821 0 40 IJAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc(F)cc1 9481358 DZGSLXYTCBWOAX-UHFFFAOYSA-N 448.479 4.533 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2C(C)C)c1C 9631963 NQZIYNRDNOGZDW-UHFFFAOYSA-N 442.585 4.574 0 40 IJAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1ccc2c(c1)OCCCO2 9746715 WBVKVFHYXWOTCJ-UHFFFAOYSA-N 429.929 4.633 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1 10022342 VPKJLJVMFSOFHR-UHFFFAOYSA-N 442.500 4.503 0 40 IJAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 10220697 AKJCBSLHARZQCH-UHFFFAOYSA-N 439.320 4.659 0 40 IJAB CCCCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 11666596 ZGLVNKAMUMLBFQ-GOSISDBHSA-N 442.943 4.526 0 40 IJAB O=c1oc2ccccc2c(O)c1[C@@H]1c2ccc(O)cc2Oc2c1c(=O)oc1ccccc21 11865782 AFUYGYGEPFCEIX-IBGZPJMESA-N 426.380 4.597 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1 12593198 DDPVTBZAXCHOEF-UHFFFAOYSA-N 431.517 4.721 0 40 IJAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1nc2ccccc2nc1N1CCCC1 12879869 WBWXPVQLGLEUEB-UHFFFAOYSA-N 433.512 4.674 0 40 IJAB Cc1ccc(C)c(Sc2ccc(NC(=O)Cn3c(C)cc(=O)n4nc(C)cc34)cc2)c1 12895590 DYFSJSLPRFSKEO-UHFFFAOYSA-N 432.549 4.520 0 40 IJAB COc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(F)cc2Cl)c1 13004032 BPBPMJYDIQUQPV-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N[C@H](c1ccccc1)c1cccs1 13128258 OOSORELETDWNLE-OAQYLSRUSA-N 447.589 4.734 0 40 IJAB COc1cc2nc(SCc3ccc(F)cc3)n(Cc3ccco3)c(=N)c2cc1OC 13394810 RQIKAWXUAWKDRA-UHFFFAOYSA-N 425.485 4.606 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1)c1cccnc1Cl 13566973 CZYRUDIURJBPMO-UHFFFAOYSA-N 438.940 4.800 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 14024193 QMYWDFVLCXVYIA-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cc(Cl)ccc1OC 14084765 KMFHINYGUMEVJT-UHFFFAOYSA-N 444.944 4.560 0 40 IJAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)N1CCCc2ccccc21 16525635 FGHHEMRVMZLBKV-UHFFFAOYSA-N 434.542 4.988 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1ccc2c(c1)OCO2 17156259 KQLYZDBDOLPSEY-UHFFFAOYSA-N 439.903 4.625 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3ccncc3)cc2N1 19083312 FEJFGHOPTBCBPF-FGTMMUONSA-N 435.494 4.979 0 40 IJAB COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(C)c2)C1 19234969 BSULTUGJESCVLW-BKMJKUGQSA-N 429.564 4.782 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(=O)NC(C)C)CCN(C(=O)C3CCCC3)C2)cc1 19449123 DOECCLRXSQOAOU-NDEPHWFRSA-N 448.607 4.838 0 40 IJAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 20043937 YLJGAYWBDVNEAF-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB COc1cc(Cl)c(C)cc1-n1c(SCc2cc(C)on2)nc2ccccc2c1=O 20052018 JMYUUFVDZWEYPX-UHFFFAOYSA-N 427.913 4.945 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 20062041 CCNLMSOIMCSJNY-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4)ccc3o2)cc1OC 20412052 YDIPSFXOZTZAIY-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 21128438 OBAGPCIYRWBXTM-OAHLLOKOSA-N 428.872 4.708 0 40 IJAB CN(CCOc1ccc(Cl)cc1)Cc1cc(=O)n2c(-c3ccccc3)csc2n1 21324685 NUNKEIHCGPOQSS-UHFFFAOYSA-N 425.941 4.587 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(F)cc1 21576865 VGJWVRKWXFUIRQ-UHFFFAOYSA-N 443.478 4.787 0 40 IJAB CCS(=O)(=O)c1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Cl)cc1 21694327 LPUFQHJVOZACEF-UHFFFAOYSA-N 429.925 4.818 0 40 IJAB CCCS(=O)(=O)N1CCCc2ccc(NC(=O)NCc3cccc4ccccc34)cc21 22504142 BFLPCMLXKNTDIB-UHFFFAOYSA-N 437.565 4.654 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(Cc2ccsc2)CC1 22920001 DKFBWHDXRXVVFF-DEOSSOPVSA-N 435.593 4.644 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccc(F)cc1 23777805 QIEOSYFJKPYGPH-QFIPXVFZSA-N 449.507 4.578 0 40 IJAB CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(COc2ccc(C)cc2)o1 24839059 NPTIVVUFSPINMP-UHFFFAOYSA-N 437.521 4.517 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3cccc(NC(=O)[C@H]4CCCO4)c3)ccc2OC)cc1 25347107 DPGCYLYQFKVJKH-XMMPIXPASA-N 446.503 4.741 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N1CCCN(C)c2nc3ccccc3nc21 26098983 IEBMNOOPYVHJTI-UHFFFAOYSA-N 433.899 4.733 0 40 IJAB CCO[P@@](=O)(c1ccccc1)[C@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 26962954 MWFYWIUBMVSTSX-QMTYFTJSSA-N 438.650 4.892 0 40 IJAB O[C@@]1(c2ccc(OC(F)F)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 27517455 ZREOFERMENGWDG-OAQYLSRUSA-N 441.420 4.957 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc3ccccc23)c(Cl)c1 28208150 VLFMVVCZVBVNJP-UHFFFAOYSA-N 446.956 4.541 0 40 IJAB O=C(c1ccc(COc2ccc(Cl)cc2Cl)o1)N1CCN(c2ccccn2)CC1 28227409 XDLHTTCHAIYSRS-UHFFFAOYSA-N 432.307 4.523 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H](C(=O)O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 32104065 LYZBNGSPGLUSMG-OAQYLSRUSA-N 432.351 4.727 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3ccccc3)c3nc(C)sc3n2)c1 35682702 WGGOTRFPUZJXEI-UHFFFAOYSA-N 449.561 4.751 0 40 IJAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35897966 GWUDJFDDNGZWMP-NONVJHHQSA-N 443.496 4.581 0 40 IJAB C[C@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2c(=O)[nH]1 39589008 CKWISNPYZGZOSI-VIFPVBQESA-N 430.304 4.879 0 40 IJAB Cc1nn(-c2ccc(C(=O)N3CCCc4ccc(F)cc43)cc2)c(C)c1Br 58370830 ZTWGDNARLXBCGH-UHFFFAOYSA-N 428.305 4.984 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 72358691 YQACRRYPPIQSST-MRXNPFEDSA-N 431.920 4.504 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3ccccc3C)CC2)Oc2ccccc21 96243260 ZMEZVOYSEIIVCK-NRFANRHFSA-N 434.580 4.795 0 40 IJAB O=C(O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 106683176 DRYUKDPMDBMSSR-PXNMLYILSA-N 438.288 4.693 0 40 IJAB CCSc1ccccc1NC(=O)CN1c2ccc(C)cc2-c2ccccc2S1(=O)=O 219163296 NRVQMCVNPHZJRE-UHFFFAOYSA-N 438.574 4.921 0 40 IJAB C[C@H](NC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccc2c(c1)OCCO2 222699962 FROXTEYCYOIWFJ-AWEZNQCLSA-N 448.357 4.774 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 222774300 HCVKVNGDCAJXRH-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 222997076 TXADBUNNEGWVRP-NRFANRHFSA-N 426.626 4.870 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 223083972 PCCWKXWSSODMRO-DEOSSOPVSA-N 432.589 4.555 0 40 IJAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 223785910 RRLQZAANHCCZDK-ZEQRLZLVSA-N 441.560 4.843 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 223808828 HJFPLOYHQFLYIC-OAQYLSRUSA-N 434.939 4.582 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 223845070 OEFPFSZKSXPJTA-INIZCTEOSA-N 436.980 4.656 0 40 IJAB Cc1ccccc1N(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 223913982 QIQWDOWFIDORFU-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 224111395 FVGFYIUDPUKWAA-AREMUKBSSA-N 428.576 4.704 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(Cl)cc1 224460269 UIYHCQHPIOOLKX-VLCRHTCISA-N 438.984 4.893 0 40 IJAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)ccc1Cl 224635549 IMOJNQPXFJCPME-INIZCTEOSA-N 437.367 4.623 0 40 IJAB CN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 224736673 NYSUIEGLXQNDSP-UHFFFAOYSA-N 439.556 4.690 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(Cl)c2)cc1Br 224885947 ODFNDUZCVWOSSN-UHFFFAOYSA-N 425.131 4.590 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1 224907063 MEOWVJFHORGJKD-UHFFFAOYSA-N 449.576 4.505 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 225166753 KJZJENMLOPWFQK-IBGZPJMESA-N 430.976 4.669 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 225222903 NBLGSTCOMAKSDD-UHFFFAOYSA-N 440.590 4.547 0 40 IJAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC(=O)N2CCCC2)cc1 225741784 NBRRZIPCKIKAQE-UHFFFAOYSA-N 432.605 4.884 0 40 IJAB c1ccc(COc2ccccc2CN2CCOC[C@H](Cc3ccc4ccncc4c3)C2)nc1 257201955 AJUOTMQDKHOTEP-HSZRJFAPSA-N 439.559 4.900 0 40 IJAB COc1ccccc1CN(CC(=O)O)C(=O)c1[nH]c2ccc(C)cc2c1-c1ccccc1 257242323 IBXLOARAOLELGL-UHFFFAOYSA-N 428.488 4.879 0 40 IJAB CN(C)C(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)CC2CCCC2)CC1 257330714 XPPNQWWPBSQIBI-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(Cl)cc1 260924318 UIYHCQHPIOOLKX-QIJUGHKUSA-N 438.984 4.893 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408690160 ZVHBKMWXNJYSPU-LSBZLQRGSA-N 445.346 4.972 0 40 IJAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccc(Cl)cc1Cl 408845131 OTRAYBBNBMLOIB-UHFFFAOYSA-N 425.271 4.894 0 40 IJAB COc1ccc(OC)c(-c2nc(Nc3cc(Cl)cc(Cl)c3)sc2CC(=O)O)c1 408879169 CSYDOTOWIYNYKC-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(CC)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12 409132277 NQUNVIJMMFHDRR-SMEDBKPVSA-N 439.581 4.661 0 40 IJAB Cc1cc(C)n([C@H](CNC(=O)CCc2ccccc2Br)c2ccsc2)n1 618256956 ZXFWZIOFWZKUBT-LJQANCHMSA-N 432.387 4.662 0 40 IJAB COC(=O)[C@@H](NC(=O)c1cc2cc(C(C)(C)C)ccc2[nH]1)c1ccc(OC)c(Cl)c1 1296589345 YCVVDMHLWMMIEB-FQEVSTJZSA-N 428.916 4.772 0 40 IJAB Cn1ncc(C(=O)N[C@@H]2CCc3cc(NC(=O)OC(C)(C)C)ccc32)c1Cc1ccccc1 1586634044 INVOUADXXXRJNQ-JOCHJYFZSA-N 446.551 4.775 0 40 IJAB Cc1cccc(-n2cnc3cc(C(=O)Nc4ccc(C)cc4OCCN(C)C)ccc32)c1 1629853861 BRAYRMCODONCAB-UHFFFAOYSA-N 428.536 4.835 0 40 IJAB CC1(C)C[C@H](O)c2cccc(NC(=O)c3c[nH]nc3-c3cccc(OC(F)F)c3)c2O1 1648131283 KJBMPEUIKJYUCV-KRWDZBQOSA-N 429.423 4.525 0 40 IJAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1 1057890 CGLUTXGCKWWATH-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB COc1cccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=S)c1 1322240 UCKCPSODOHUIHD-LADGPHEKSA-N 439.540 4.824 0 40 IJAB biogenic,in-vitro O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 1359703 PRLDGCIKYQPSQZ-LJQANCHMSA-N 437.496 4.597 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CC(C)C)c2nc3ccccc3s2)cc1 2653842 UYRFGXMGJHJXSI-UHFFFAOYSA-N 445.610 4.630 0 40 IJAB Fc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c(F)c1 2797009 BHGYXBDIARRINO-UHFFFAOYSA-N 444.401 4.580 0 40 IJAB O=C1OC(c2cc(F)c(F)cc2Cl)=N/C1=C\c1ccccc1I 3017504 QFSBEEQNWDUHSJ-RZNTYIFUSA-N 445.590 4.567 0 40 IJAB O=C(CN(CC(=O)Nc1ccc(F)cc1)Cc1cccc(Cl)c1)Nc1ccc(F)cc1 3297717 USGOPUOWRAXLKB-UHFFFAOYSA-N 443.881 4.698 0 40 IJAB O=C(COc1ccc(Br)cc1)O[C@@H](C(=O)c1ccccc1)c1ccccc1 3313655 RMDUYHWOHJMPCK-JOCHJYFZSA-N 425.278 4.995 0 40 IJAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 6315213 SIRIAMURNQGXCR-UHFFFAOYSA-N 427.566 4.972 0 40 IJAB CCCCCN(CCCCC)C[C@H](C)NC(=O)[C@@H](C)n1cc(Br)c(C)n1 6398457 FGLYQBDHQHNYRX-FUHWJXTLSA-N 429.447 4.702 0 40 IJAB O=C(COc1ccc(-c2ccccc2)cc1Cl)N1CCC(C(=O)N2CCCCC2)CC1 8704910 JJJILXPGCWIWHA-UHFFFAOYSA-N 440.971 4.637 0 40 IJAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 8758314 HQUDLZVNQVMGTL-SFHVURJKSA-N 445.494 4.784 0 40 IJAB COc1ccc(-n2c(SCc3cc(C(C)=O)ccc3OC)nnc2-c2ccncc2)cc1 9157912 ABUSMSOZOSJJCC-UHFFFAOYSA-N 446.532 4.841 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1 9238257 YZOGMPNPODSHME-NHCUHLMSSA-N 427.533 4.651 0 40 IJAB C[C@H](NC(=O)CSCc1cc2c(cc1Br)OCO2)c1ccc(Cl)cc1 9348969 HYXPRWNJVXSUJC-NSHDSACASA-N 442.762 4.942 0 40 IJAB COc1cc(C(=O)Nc2c3c(nn2-c2ccc(C)c(C)c2)CSC3)cc(OC)c1OC 9391621 GAJGDDKAVRKKSM-UHFFFAOYSA-N 439.537 4.514 0 40 IJAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)cc1Br 9426099 HAJCHMWZOKSCCH-UHFFFAOYSA-N 439.737 4.590 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1 9427050 SFAZYEUUQZBSOA-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB Cc1sc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)nc1-c1ccccc1 9492203 OVMCCTNPKFCDQQ-FQEVSTJZSA-N 443.528 4.917 0 40 IJAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1 9498859 RSNDPWIWRBYSNT-UHFFFAOYSA-N 444.347 4.912 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccc(F)cc1 9499325 YPNFZZNHUSNGCC-UHFFFAOYSA-N 426.448 4.595 0 40 IJAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2ccccc2o1 9507434 NTAZELFOHZRMNO-UHFFFAOYSA-N 442.537 4.647 0 40 IJAB Cc1ccc(C)c(-c2nn(CC(=O)N[C@H]3CCCc4ccccc43)c(=O)c3ccccc23)c1 9725123 QAKIQXWIKIFQFZ-VWLOTQADSA-N 437.543 4.874 0 40 IJAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1 9817453 GODWHZPTRIOENG-OAQYLSRUSA-N 448.592 4.744 0 40 IJAB CC(C)n1ncc2cc(NC(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)cnc21 9910309 MRSAOUNXNLHEFM-UHFFFAOYSA-N 447.564 4.830 0 40 IJAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)c1cc2ccccc2oc1=O 9971523 LRLYLZKVQNETOA-UHFFFAOYSA-N 443.278 4.581 0 40 IJAB CCOc1ccc(OCCC(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1 11451506 FAVMTBCCYCFJSC-UHFFFAOYSA-N 437.521 4.501 0 40 IJAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(OC)cc4)cc3n2)cc1 12464653 VJCFDMTWCWCDGJ-VGOFMYFVSA-N 428.492 4.788 0 40 IJAB O=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCCC1)OC1CCCCC1 12833996 HPCYDLZWIZXJNN-UHFFFAOYSA-N 436.577 4.687 0 40 IJAB C[C@@H](NC(=O)CSCc1cc(=O)n2ccsc2n1)c1ccc(-c2ccccc2)cc1 12946868 PTYSUGDCBQEHKD-MRXNPFEDSA-N 435.574 4.534 0 40 IJAB CC1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccccc3F)n2Cc2ccccc2)CC1 13028163 MZLBVLMQYIEVAK-SFHVURJKSA-N 438.572 4.872 0 40 IJAB CN1C(=O)Cc2cc(C(=O)CSc3nc(C4CCCCC4)n(-c4ccccc4)n3)ccc21 13121289 UTPOKHODRPPQKG-UHFFFAOYSA-N 446.576 4.809 0 40 IJAB O=C(OCCOc1ccc(Cl)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCC3 13138899 RJXGBOKMXHUNRM-UHFFFAOYSA-N 447.318 4.666 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c(C)c1 13997871 CJYRPNCOGOULDE-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 14250200 KLSICHWMMQUAAB-CJFMBICVSA-N 448.592 4.884 0 40 IJAB O=C(COc1ccc2ccccc2c1Br)Nc1ccc(N2CCCC2=O)cc1 14275318 LPZCDFBIJBNOPL-UHFFFAOYSA-N 439.309 4.747 0 40 IJAB O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc(COc2ccccc2)o1 16008868 JZRPLHNFQDNRSK-UHFFFAOYSA-N 430.254 4.645 0 40 IJAB COCCn1c(SCc2ccc(Br)cc2)nc2c([nH]c3ccccc32)c1=O 16942912 TZPNOOYAJZCYSA-UHFFFAOYSA-N 444.354 4.579 0 40 IJAB Cc1cc2c(cc1CN1CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C1)OCO2 19125563 IZPLPUKKDKKGOC-HOYKHHGWSA-N 449.576 4.564 0 40 IJAB CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)c3cc4cc(C)ccc4o3)CC2)C1 19221243 FYTQCKJCARSMBT-UHFFFAOYSA-N 446.547 4.936 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4cnn(C(C)C)c4)C3)noc2n1 19522007 DQGSERITGNEAGQ-CYBMUJFWSA-N 435.450 4.601 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc(C2CCN(C(=O)c3cnn4c(C)cc(C)nc34)CC2)n1 19691148 MVVKWLJHBJGKFE-UHFFFAOYSA-N 443.526 4.875 0 40 IJAB Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CN(Cc1ccc(-c3ccccc3)cc1)C2 19701605 BSVNCEJHONAJLZ-QHCPKHFHSA-N 440.522 4.964 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 22428500 NQLDYAYMLLTWJY-JOCHJYFZSA-N 442.968 4.803 0 40 IJAB O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1ccc2c(c1)CCC2 25394074 VFAUZXWZFQBAGQ-UHFFFAOYSA-N 439.515 4.629 0 40 IJAB CCc1ccc2oc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCCCC3)cc(=O)c2c1 28289174 JLIJNZVQLMCIQS-NRFANRHFSA-N 438.955 4.966 0 40 IJAB COc1ccc2nc(SCC(=O)N3N=C(c4ccco4)C[C@@H]3c3cccs3)[nH]c2c1 32668354 BKVJCLNORVFXTR-QGZVFWFLSA-N 438.534 4.696 0 40 IJAB c1ccc(Cn2c(SCc3nc(-c4cccs4)no3)nnc2-c2cccnc2)cc1 32672050 ZWQFNWFGYMIBPQ-UHFFFAOYSA-N 432.534 4.792 0 40 IJAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)no1 32845895 SUYQIMTXJSUARK-HJPURHCSSA-N 449.532 4.695 0 40 IJAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1nc(N)nc(Nc2ccccc2)n1 32848693 RCIWAFXGJGZFOM-GFCCVEGCSA-N 430.497 4.582 0 40 IJAB Cc1ccc(NC(=O)COc2cccc(-c3noc(COc4cccc(C)c4)n3)c2)cc1 33327457 PXHXCDUQPZEVJO-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2)c1 36801640 PTMANTSKEYRDNH-UHFFFAOYSA-N 442.544 4.624 0 40 IJAB O=C(N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1ccc(Cn2cccn2)cc1 40119324 GOFMZJAJSOPJDE-XMMPIXPASA-N 439.494 4.592 0 40 IJAB Cc1cc(C)nc(N2CCC[C@@H](c3nc(N4CCC[C@H](C)C4)ncc3-c3cccnc3)C2)n1 57740130 NNFRDDVFWNVDQJ-PGRDOPGGSA-N 443.599 4.566 0 40 IJAB CC(C)[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ccccc2)no1 58428131 ZFBWLEINVPDKAH-SFHVURJKSA-N 427.888 4.678 0 40 IJAB Cc1cccc(Nc2ccc(C3CCN(C(=O)CCn4cnc5ccccc54)CC3)nc2)n1 72374243 BPCOQKIDZFPMGF-UHFFFAOYSA-N 440.551 4.675 0 40 IJAB Cc1cc(Oc2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)n[nH]1 79103321 DUHJXCDBFXHKGS-UHFFFAOYSA-N 448.504 4.564 0 40 IJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2cccc(Br)c2)no1 95482389 KAEMPNVUMXGFEG-GOSISDBHSA-N 444.329 4.590 0 40 IJAB Cc1ncc(CN2CCSCC2)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12 96116502 ZQSKIIXZFXDEDA-UHFFFAOYSA-N 432.545 4.947 0 40 IJAB biogenic C[C@@H]1CN(C(=O)c2cc(-c3csc(Cc4ccccc4)n3)n3ccccc23)C[C@@H](C)O1 96154874 LCRDNAZUFNLXOR-QZTJIDSGSA-N 431.561 4.903 0 40 IJAB CCCCCn1c(=O)[nH]c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)ccc2c1=O 96320179 TWLWNXZFRQCIHI-UHFFFAOYSA-N 444.413 4.616 0 40 IJAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@@H]2C1=O 101028610 UZHWSKWLWRXIMO-BDTNDASRSA-N 436.870 4.839 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 220744763 FRIQNPXVOVSTHD-LJQANCHMSA-N 438.977 4.655 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 223163987 QYMCXEJSROWUJP-QHCPKHFHSA-N 440.584 4.576 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 223221307 FLTBTZWSTBGUNK-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 223813684 OEGHXLADCXTAGN-LJQANCHMSA-N 442.600 4.843 0 40 IJAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 224235854 ZJMSHJWUQIMXII-FQEVSTJZSA-N 442.559 4.944 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 224615978 GIHJYVSXQMICLA-JWGURIENSA-N 445.544 4.593 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 225003536 RCSKITZFZASCDM-SFHVURJKSA-N 444.978 4.930 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225608035 UXXHORONXYZMSQ-HTAPYJJXSA-N 430.976 4.613 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225649529 BILYYYUFYMIQDF-INIZCTEOSA-N 437.367 4.623 0 40 IJAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225949403 SXEZRXHPMPERAJ-STQMWFEESA-N 441.498 4.603 0 40 IJAB COc1cc(CCc2nc(N3CCC[C@H]3c3cccc(F)c3)ncc2C(=O)O)ccc1C 257312662 UPAAYJXXODLDIM-QFIPXVFZSA-N 435.499 4.758 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@@H]2C1 408685183 QGSCCNHRNXTZCA-GOEBONIOSA-N 428.410 4.803 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 408841705 GXSOKGHYLDGHCZ-SFQUDFHCSA-N 437.835 4.895 0 40 IJAB CCc1ccc(C2=NN(C(=O)c3cccc(Br)c3)[C@](O)(C(F)(F)F)C2)cc1 409087850 HYYAZAIYZPXORJ-GOSISDBHSA-N 441.247 4.513 0 40 IJAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)C1=O 409229590 ROPUTPGLYOPROQ-KGENOOAVSA-N 427.522 4.655 0 40 IJAB CCC(CC)(NCC1=Nc2ccccc2S(=O)(=O)N1)c1ccc(Cl)c(Cl)c1 1653715502 GKTCLEOEVDIXCT-UHFFFAOYSA-N 426.369 4.620 0 40 IJAB COc1ccc(-c2nnc(N3C[C@H](C)[C@@H]4CCCC[C@H]43)n2CCCOCC(F)F)cc1 1768475260 NOMMGVDPATVLIB-FFZOFVMBSA-N 434.531 4.640 0 40 IJAB COc1ccc(OC)c(-c2csc(N(C[C@@H]3CCCO3)C(=O)C3CCCCC3)n2)c1 881071 CUKWXDBNFZFYEG-SFHVURJKSA-N 430.570 4.920 0 40 IJAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 1012792 NYYKTEACMJAGLU-NVNXTCNLSA-N 437.304 4.682 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccccc3C)[C@H]2c2ccccc2OC)cc1 1077468 POQGTRAJMRVUPN-RPWUZVMVSA-N 431.488 4.716 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)NC2CCCCC2)c1C 1434657 UWBNHUHGHRYTMJ-UHFFFAOYSA-N 428.554 4.856 0 40 IJAB O=C(Nc1ccccc1F)c1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1 1953791 UMGQFUMWYVMXAW-UHFFFAOYSA-N 441.890 4.642 0 40 IJAB COc1ccc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)c(OC)c1 3313606 XTHKOLMVIXHDIQ-UHFFFAOYSA-N 438.430 4.643 0 40 IJAB Cc1ccc(OCc2n[nH]c(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)n2)cc1 3378032 SUOFSWAWJXBFAI-LLVKDONJSA-N 438.340 4.513 0 40 IJAB CCN1CCN(c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)CC1 5556424 GGYSITZOQPWESB-UHFFFAOYSA-N 425.580 4.746 0 40 IJAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(C=C(c3ccccc3)OC2=O)[C@@H]1c1ccccc1 8430769 JSEIHGWIRWYXJK-YIXXDRMTSA-N 438.483 4.546 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2cccc(C)c2)cc1OC 8442414 BMSYQKKBIXQWSE-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB CNc1snc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cc2oc3ccccc3c2cc1OC 8824743 CDIAQYTZZROABH-LBPRGKRZSA-N 439.493 4.585 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3ccccc3)o2)cc1 9062263 WNOZOZGTUHHGPJ-LFIBNONCSA-N 440.459 4.649 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4ccccc4n3)cc2)cc1 9127224 ZCERSIAXZJPGMD-UHFFFAOYSA-N 431.517 4.621 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2cc(Br)c(C)nc2[nH]1 9308535 XQLBIZHPNSKQMW-UHFFFAOYSA-N 425.739 4.721 0 40 IJAB Cc1cccc(NC(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9746202 KEBIUTYHBVZLKZ-JOCHJYFZSA-N 443.613 4.675 0 40 IJAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1ccccc1N1CCCC1 9834283 PZTRGIIAHJTTSJ-UHFFFAOYSA-N 443.573 4.620 0 40 IJAB CCc1ccc([C@H](NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c2cccs2)cc1 9981108 CCWCQMZQMBCEKI-QFIPXVFZSA-N 443.528 4.672 0 40 IJAB CCOC(=O)c1cc(OCC(=O)Nc2ccccc2-c2ccccc2)cc(C(=O)OCC)c1 11209763 IRBJZKIQSADPRX-UHFFFAOYSA-N 447.487 4.725 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)cc1 11323154 NEOKPBOHQHVRCM-UHFFFAOYSA-N 431.460 4.535 0 40 IJAB COc1ccc(OC[C@@H](O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 12515325 DLHIENSQJLNOBO-QGZVFWFLSA-N 439.562 4.536 0 40 IJAB Cc1cc(C)cc(NC(=O)NC2CCN(CC(=O)Nc3cccc(Cl)c3Cl)CC2)c1 12644511 MLIPWGTZSBYVBC-UHFFFAOYSA-N 449.382 4.835 0 40 IJAB C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1 12753061 ZXYBVEGQMCKOOR-LBPRGKRZSA-N 441.837 4.805 0 40 IJAB C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 12800593 PVRWEHFAJJZJMX-BALBBAFXSA-N 438.568 4.648 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1F 12869779 AYKKVFFHRKWHPS-LJQANCHMSA-N 444.507 4.509 0 40 IJAB O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 13078791 FAAKXGVMDPTEQX-UHFFFAOYSA-N 431.897 4.950 0 40 IJAB CCc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)Cc3ccco3)n2)cc1 14241914 RTAZXHLWRIMRDC-UHFFFAOYSA-N 432.549 4.948 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3o2)c(O)c1 14270165 WYYGZRQPIWLSJG-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 15438670 KOXVKTUJOCFTFQ-UHFFFAOYSA-N 432.954 4.872 0 40 IJAB Cc1ccc(Oc2ccc(NC(=O)CCNC(=O)CCC(=O)c3cccs3)cc2)cc1 15726722 HQCBBWOWNJZJGG-UHFFFAOYSA-N 436.533 4.957 0 40 IJAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)C(c1ccccc1)c1ccccc1 15734180 YDQUCJLPJTXFLA-UHFFFAOYSA-N 430.529 4.510 0 40 IJAB COC(=O)c1ccc(NC=C(C(=O)Nc2ccccc2C)C(=O)Nc2ccccc2C)cc1 16362903 DKFQMGDPSHMUFQ-UHFFFAOYSA-N 443.503 4.663 0 40 IJAB CCCCc1ccc(-c2csc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(N)=O)cc1 17096024 DPJSTFPWGNASRH-IRXDYDNUSA-N 428.554 4.686 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccn(-c3ccc(F)cc3)c2)C1)C1CCC1 19400756 FXDUFJUKFZXYSZ-BKMJKUGQSA-N 446.570 4.881 0 40 IJAB Cc1nnsc1C(=O)N1CCC[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19688341 ZWXZPLHQJQBDFD-QGZVFWFLSA-N 446.498 4.871 0 40 IJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20486783 SUJBOHNEIFFGGO-JOCHJYFZSA-N 438.549 4.900 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cnc2scc(-c3ccc(C)cc3)n2c1=O 20768168 SDSFAFXTNDMREC-UHFFFAOYSA-N 425.897 4.646 0 40 IJAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccccc1SCc1cccs1 21936138 LXVHHNQKVXPSLJ-UHFFFAOYSA-N 438.618 4.803 0 40 IJAB Cc1nn(C)c2sc(C(=O)OCC(=O)N3c4ccccc4CCc4ccccc43)cc12 22831593 RARPMAGQZFFUEW-UHFFFAOYSA-N 431.517 4.564 0 40 IJAB Cc1nc(CN2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cs1 24661071 NQHIJMBEYQKIPT-UHFFFAOYSA-N 434.609 4.501 0 40 IJAB Cc1cccc(Cc2cnc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)s2)c1Cl 24831428 PCRWVARZSBAGBT-UHFFFAOYSA-N 439.924 4.601 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)Nc3cc4c(cc3Cl)OCO4)s2)cc1OC 27220222 XJNIZSXZVYWVTC-UHFFFAOYSA-N 432.885 4.770 0 40 IJAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 28206602 VRRJSLTZUPBUHA-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CN(Cc1cc(F)cc2cccnc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 31608688 CDHCMHLQUJSVIS-UHFFFAOYSA-N 432.826 4.867 0 40 IJAB O=C(/C=C/c1ccc(-c2ccccc2F)s1)Nc1ccccc1C(=O)N1CCOCC1 32753599 UACJOHQMRSZVCO-ZRDIBKRKSA-N 436.508 4.679 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSCc1nc(-c2cccc(C(F)(F)F)c2)no1 32779148 JPNLTTWVRPGGOV-ZDUSSCGKSA-N 433.455 4.966 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)ncn2)cc1 33311978 VXDTWBBVVBJXAE-UHFFFAOYSA-N 430.552 4.673 0 40 IJAB COc1ccc(Cc2nnc(C3CCN(C(=O)Nc4ccccc4OC)CC3)s2)cc1 35597029 AHADSVZMETYMCK-UHFFFAOYSA-N 438.553 4.558 0 40 IJAB COc1ccc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1Cl 38850239 WDMAIXLVYLUOCD-UHFFFAOYSA-N 437.765 4.962 0 40 IJAB CSc1cccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccc4)nc23)c1 40484429 YUFWQCFDWACEKN-UHFFFAOYSA-N 440.528 4.677 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44950031 CAXXSLVTMGEXHY-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 57473421 QWPCXQHQUACJGP-UHFFFAOYSA-N 449.601 4.994 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCc1ccc(Cl)cc1)C(=O)OC2 62001389 SVKQGROFNFBGJD-LNKIKWGQSA-N 443.927 4.618 0 40 IJAB biogenic Cc1c(CCC(=O)NCc2ccncc2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 71279744 AGBXPHQBNIRCIZ-UHFFFAOYSA-N 446.547 4.773 0 40 IJAB CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)/C=C/c2ccc(Cl)nc2)CC1 95442721 NNMJZHSQMYUDND-SOFGYWHQSA-N 437.893 4.890 0 40 IJAB O=C(C[C@H]1CC2(CCN(C(=O)Nc3ccccc3)CC2)Oc2ccccc21)NCC1CC1 96079914 JJROQKZGRMLIIF-FQEVSTJZSA-N 433.552 4.536 0 40 IJAB O=C(CS[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccc(Cl)cc1 100054005 MINTXEIUJGGDGN-HNNXBMFYSA-N 443.739 4.651 0 40 IJAB O=C1Nc2ccccc2[C@]12Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12 102156644 HYHBZIOSMUDMLX-REWPJTCUSA-N 446.304 4.798 0 40 IJAB COc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)cc1Cl 223106342 XPBKDDFFVDPUMW-JTQLQIEISA-N 447.716 4.795 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1C 223438966 YXYQRYOXZXGURN-SFHVURJKSA-N 449.016 4.931 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223865050 JZDLOKCMHVBKKB-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c(C)c1 223949151 LTSJFSNQUAODTE-UHFFFAOYSA-N 429.513 4.509 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224634089 HSSFQVMEBFAURB-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Cl 224667715 XSRYSLXQFPJBCQ-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB COc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224782796 OHFBFKNJGTXNOY-SFHVURJKSA-N 442.987 4.757 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2C)cc1 224991394 RXUKIECUMVYVPC-UHFFFAOYSA-N 432.611 4.510 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225521388 LAPVZNXGQDRPFW-VWLOTQADSA-N 446.616 4.614 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1C(C)C 225807969 NOIZNWXDSBYKMB-UHFFFAOYSA-N 428.019 4.992 0 40 IJAB S=C(NCCCc1ccccc1)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 225967077 WGHCEVSFJLBMMH-UHFFFAOYSA-N 438.000 4.612 0 40 IJAB O=C(NCC[C@@H]1CCCCN1C(=O)c1ccnc(Oc2ccccc2F)c1)c1ccccc1 257233696 GQHLGQWBSRDKRV-NRFANRHFSA-N 447.510 4.828 0 40 IJAB Cc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)c2c(C)noc2n1 257238292 HKIYGGIJGYDALP-KRWDZBQOSA-N 434.471 4.577 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(Cl)cc1 408557269 GEBFUGPHANZIGD-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB Cc1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1 408604234 HUDKHCZDTLPCPG-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1nnc(S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)O)o1 408633102 VWVUKTFXWMNJJS-YVLHZVERSA-N 447.310 4.937 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 408672596 OATGOFRAZJTWCD-RXOWOHSCSA-N 440.543 4.621 0 40 IJAB COc1ccc(OCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 408702086 BRPNHOVPFGLXGP-UHFFFAOYSA-N 444.575 4.788 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 408702096 BTWFCJBVTFXETO-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 409143326 LTSAAOIBKNMBDH-HMAPJEAMSA-N 447.560 4.746 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1C 409332865 RWQHZIFOZUFKHS-UHFFFAOYSA-N 438.597 4.655 0 40 IJAB CCN(CC)C(=O)c1cc2c(n(-c3ccc(Cl)c(Cl)c3)c1=O)CC(C)(C)CC2=O 809754 NZCHZJLUIVUBCQ-UHFFFAOYSA-N 435.351 4.781 0 40 IJAB CC(=O)Nc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 1078344 PUXSCKGHYPDZGP-DEOSSOPVSA-N 437.503 4.922 0 40 IJAB COc1ccc2cc(CN(Cc3ccc(C)cc3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1 1327546 QODAJWITVLDBIZ-UHFFFAOYSA-N 441.531 4.757 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2)cc1OC 2102393 BZVZHZILSHERFY-DEOSSOPVSA-N 441.483 4.598 0 40 IJAB biogenic CCCc1cc(=O)oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c(Cl)cc12 2208568 BNFRLPLVQNCUQH-UHFFFAOYSA-N 432.856 4.644 0 40 IJAB biogenic CCc1nc2ccccc2c(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)c1C 3350367 FOLRPGGANJDGES-UHFFFAOYSA-N 429.501 4.685 0 40 IJAB CCC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810593 PYBPTJJAGKCWGE-LLVKDONJSA-N 433.332 4.852 0 40 IJAB CSc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)c1 8810873 HNWSWBIMRCODJK-UHFFFAOYSA-N 434.489 4.740 0 40 IJAB COc1cccc(OCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1 8845051 AWVKSSPBHPEDPD-NRFANRHFSA-N 441.531 4.640 0 40 IJAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)cc1OCC 8845838 DVUBLGCIIGPZEY-DEOSSOPVSA-N 435.524 4.925 0 40 IJAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 8869515 NPSVSROYFOWBFX-HSZRJFAPSA-N 439.467 4.633 0 40 IJAB COc1ccc(Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3oc4ccccc4c32)cc1 9116546 JZNULJITYPLUFC-UHFFFAOYSA-N 426.472 4.572 0 40 IJAB Cc1nc2[nH]c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc2cc1Br 9210905 YIROVRFMMZJYQJ-UHFFFAOYSA-N 429.702 4.552 0 40 IJAB COc1cc2oc(=O)c(CC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(C)c2cc1Cl 9302672 ZGJVEJCVFKRMOU-CYBMUJFWSA-N 438.911 4.535 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2cc(Cl)ccc2Cl)c(C(=O)OCC)c1C 9363700 BARHHFPPAXRKJX-UHFFFAOYSA-N 430.309 4.969 0 40 IJAB CCN(CCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1 9379476 XGFXLVLHBWVHSW-UHFFFAOYSA-N 425.536 4.581 0 40 IJAB COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1Cl 9462407 WDKHWKWRNWWSTQ-UHFFFAOYSA-N 445.953 4.796 0 40 IJAB Cc1ccc(-c2nc(CN3N=N[C@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@@H]43)c(C)o2)cc1 9683181 HRFUSUUIXDJYED-FGZHOGPDSA-N 443.507 4.575 0 40 IJAB CCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(oc3ccccc32)c1=O 9749628 MGEIYPWOBKVCIB-UHFFFAOYSA-N 435.549 4.660 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)c1 9954307 AXSLOHXOZVZJIZ-HSZRJFAPSA-N 436.508 4.865 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(Cl)cc1)N(CCN(C)C)C3=O 10233058 WVSACPCGHDIJDM-IBGZPJMESA-N 431.319 4.515 0 40 IJAB COc1ccc(C2=NN(C(C)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccco3)C2)cc1 10435169 UWJNOVZMJRCKOY-HSZRJFAPSA-N 426.476 4.839 0 40 IJAB COc1ccc2nc(-c3ccc(OC)c(NC(=O)c4cccc(C(F)(F)F)c4)c3)cn2n1 11693426 DBRGLJMHFWCCCS-UHFFFAOYSA-N 442.397 4.685 0 40 IJAB CCOc1ccc([C@H]2CCCN2CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 12596235 AUOVXLCQTAEKPX-SQHAQQRYSA-N 443.547 4.800 0 40 IJAB Cc1ccc(-c2csc(CC3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)n2)cc1 12797469 DGJJKQBYTYBJTN-SFHVURJKSA-N 439.537 4.869 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(Br)cc4)c3)nn12 12855847 FJPZWCJCVRREKX-UHFFFAOYSA-N 442.342 4.738 0 40 IJAB CCN(CC(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)Nc1cc(Cl)ccc1C 13031822 CMZDGSJZIFWSKZ-UHFFFAOYSA-N 427.854 4.566 0 40 IJAB COC(=O)c1ccc(COc2ccc([C@H]3C[C@H](c4ccccc4)Nc4ncnn43)cc2)cc1 13097410 MIOVSTFUOCAKEG-DNQXCXABSA-N 440.503 4.790 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1nc(-c2cc(F)ccc2F)cs1 13112681 ATFPEHVNYCAPPF-UHFFFAOYSA-N 433.509 4.623 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1cccc(OCc3c(C)noc3C)c1)O[C@@H](C)C2 13113189 NRMVIMUHIBJTIK-HNNXBMFYSA-N 436.508 4.523 0 40 IJAB CN(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)[C@@H]1CCCc2ccccc21 13117762 WOAWRVCJKXVZAP-JOCHJYFZSA-N 432.593 4.832 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1ccccc1)S(C)(=O)=O 13711765 KZDNZOJXSJFZTE-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C 14088082 KIFPTHGYNHZXSN-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1 14271377 UZZVTAHMTJFMSQ-UHFFFAOYSA-N 444.512 4.904 0 40 IJAB Cc1ccc(Oc2ccccc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 14818213 BREHUGIKMAERPZ-UHFFFAOYSA-N 444.940 4.943 0 40 IJAB CN(C)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2 15274638 IELUKTONTTYAND-WYMLVPIESA-N 438.886 4.759 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(Cl)c(Cl)ccc2s1 16047989 VXZRJJILCVCRSG-UHFFFAOYSA-N 433.313 4.545 0 40 IJAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1C 16312587 KLMXCAWLTKMDBQ-UHFFFAOYSA-N 447.516 4.709 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(O)N(C)C(=O)N(C)C2=N1 17045851 JKZZFTILPCPZJV-GOSISDBHSA-N 436.899 4.515 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CCC)cc1 17270869 FGNRCSYOSUTUIP-UHFFFAOYSA-N 430.570 4.610 0 40 IJAB COc1ccc(CNC(=O)c2cc([C@@H]3CCCN(Cc4cccc(Cl)c4)C3)no2)cc1 19555814 DCTQVOFQLSFAGA-LJQANCHMSA-N 439.943 4.646 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1 19568641 DMMXXNZQNYFYBE-INIZCTEOSA-N 447.457 4.897 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cccc(F)c2)C1 19580116 HDSBWYAWGNNNNR-HHHXNRCGSA-N 448.513 4.795 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc(Cl)c2)n2c1nc1ccccc12 20675747 XSDHGWQQPZWKMZ-LEWJYISDSA-N 439.943 4.995 0 40 IJAB COc1ccccc1-c1nnc(S[C@@H]2CCc3ccccc3NC2=O)n1-c1ccccc1 20717901 HPUYPXVHXXNHRX-JOCHJYFZSA-N 442.544 4.989 0 40 IJAB Cc1cccc(C(=O)Nc2nnc(SCc3cc(=O)c4c(C)cc(C)cc4[nH]3)s2)c1 21099265 LQZNIZNVZFXJLR-UHFFFAOYSA-N 436.562 4.849 0 40 IJAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccccc3F)N2C1=O 21936185 OLGBDXNXSOGKNQ-RTBURBONSA-N 438.528 4.735 0 40 IJAB Cc1cc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 22390892 OQQIREJFLSXDRC-UHFFFAOYSA-N 432.542 4.646 0 40 IJAB CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(Cl)cc(Cl)c3)sc2C1 22528031 BUZXJABJTIPVDR-UHFFFAOYSA-N 428.341 4.995 0 40 IJAB C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CCN(CCOc2ccccc2Cl)CC1 22784631 KLSLKMDLBURRPC-LJQANCHMSA-N 437.971 4.517 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F 24828694 IXSQOXMMUQNYTC-UHFFFAOYSA-N 428.895 4.790 0 40 IJAB Cc1cc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)n1C1CCCCC1 25610460 WWSSPNYXSUYMMU-ZHACJKMWSA-N 425.598 4.669 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)Nc1c(-c2ccccc2)nc2sccn12 26394902 DBXKFJTZSIZFID-UHFFFAOYSA-N 434.546 4.530 0 40 IJAB COc1cccc([C@@H](CNC(=O)Cc2csc(-c3ccc(C)cc3C)n2)N2CCCC2)c1 27342157 AMRAPMWORWIZLK-XMMPIXPASA-N 449.620 4.931 0 40 IJAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)Cc2ccc3ccccc3c2)C2CC2)cc1 29078472 WXNAQKUZULOJBH-UHFFFAOYSA-N 440.465 4.866 0 40 IJAB Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)cc1 32640779 XVWNJJHGXKAOOG-QZTJIDSGSA-N 441.405 4.577 0 40 IJAB O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCCC(c1ccccc1)c1ccccc1 36596683 BIBLNBDBTNYGIV-XMMPIXPASA-N 441.531 4.505 0 40 IJAB Cc1c(Nc2ccc(CNCC3(N(C)C)CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 38344819 GLVDYYMDLLSICC-UHFFFAOYSA-N 447.627 4.582 0 40 IJAB COc1ccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccccc4)s3)c2)cc1 39757688 RDHPJCDCBXWYCZ-UHFFFAOYSA-N 430.489 4.718 0 40 IJAB CCCc1cc(-c2nc(C)c(C(=O)Nc3nc(C)c(C(=O)OCC)s3)s2)ccn1 71279423 BVHMQNRVMQVQKW-UHFFFAOYSA-N 430.555 4.660 0 40 IJAB O=C(CCCNC(=O)OCc1ccccc1)Nc1ccc(CC[C@H](O)c2ccccc2)cc1 95410011 WZGHVLDEKYYSEZ-VWLOTQADSA-N 446.547 4.998 0 40 IJAB CC(C)(c1noc(CCC2CCCC2)n1)S(=O)(=O)c1ccc(Br)cc1 97141555 RPQHXSWDDCODPS-UHFFFAOYSA-N 427.364 4.664 0 40 IJAB O=C(c1cc2cc(Cl)ccc2[nH]1)N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2 101825270 VAZYUIIQHAPTFZ-ROUUACIJSA-N 430.882 4.840 0 40 IJAB O=C(Nc1ccc(Br)cc1C(F)(F)F)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 103717031 BQMJNRDIDSFCDG-JTQLQIEISA-N 445.210 4.599 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691995 QCTRHLQRVLUACN-INIZCTEOSA-N 435.760 4.830 0 40 IJAB CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223189933 JAVYJHONSRYNHO-XMMPIXPASA-N 438.930 4.755 0 40 IJAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCC2 223204597 WKUSNDPITTZGLJ-HNNXBMFYSA-N 426.563 4.529 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1cccnc1 223333867 CTKNNCKKGIHRHW-DNQXCXABSA-N 443.576 4.709 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 223478309 YOOUWNNRNBOBOU-SFHVURJKSA-N 437.005 4.868 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223871091 MYLQFIXGVILWFR-YADHBBJMSA-N 447.951 4.803 0 40 IJAB S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1ccc(N2CCOCC2)nc1 224003149 DZTBMSBIKMCFQX-UHFFFAOYSA-N 445.032 4.760 0 40 IJAB COc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c2)c1 224003454 QSZYMQPUEUEFFI-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2C)cc1 224010443 VWRUYEJQPGDIMI-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NCc3cccc(C)c3)c2)cc1 224343408 AHSDVFXWRKBWBJ-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224379348 DFUKPKVJSOHOBL-QHCPKHFHSA-N 426.576 4.999 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N(C)Cc3cccc(F)c3)ccc2C)cc1 224505816 DXLYZLFRFOLJLB-UHFFFAOYSA-N 440.540 4.540 0 40 IJAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 224548837 OFHVWYXHVDGJKB-UHFFFAOYSA-N 425.331 4.540 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224670706 JGAQUWRVAVLYLA-LJQANCHMSA-N 442.600 4.925 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224975826 BCPNRYJQXIQUKF-ROUUACIJSA-N 433.017 4.905 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224976007 POCPIVUIZUNHDK-ROUUACIJSA-N 433.017 4.905 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 225211000 LZZPDQLYVSONBW-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2ccc(Cl)c(Cl)c2)cc1 225212658 XXXVXRBYEUJUBR-HNNXBMFYSA-N 443.396 4.658 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)cc1 225256321 HJMFSOYTILIZEC-GOSISDBHSA-N 445.401 4.634 0 40 IJAB Fc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(C(F)(F)F)n2)cc1 225949478 FGKQYJAJUVGKHA-UHFFFAOYSA-N 427.471 4.502 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1 226352954 BFFMRKZVQJRZHJ-UHFFFAOYSA-N 436.283 4.517 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)Oc3cccc(F)c3)CC2)n1 257291303 QGLCGMBPRMVABF-YFVAEKQCSA-N 448.542 4.844 0 40 IJAB COc1cc(C(=S)NCc2ccc3c(c2)OCO3)ccc1OCc1ccc(F)cc1 408575335 NUTFCSZJFHYNAO-UHFFFAOYSA-N 425.481 4.607 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 408646686 WBONMXXRSSNXSR-KRWDZBQOSA-N 428.916 4.597 0 40 IJAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 408662588 FPIOHPMVEFRBIT-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB Cc1cccc(N2C[C@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)c1C 408708306 OZBHXNQINQRRHC-XMMPIXPASA-N 426.560 4.995 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1O[C@H](C)CC 409104496 ZYDGVIUCXXONOJ-GIBJHAEVSA-N 441.933 4.514 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@](O)(C(F)(F)F)[C@@H]2C1 409108108 VAOQHOYGFPSXTR-RVZJWNSFSA-N 447.295 4.974 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1 797549 ZUPKZNLWXQXUOK-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)N(C(C)C)C(C)C)n2Cc2ccco2)cc1 919677 MXFVAGHZBQKEFE-UHFFFAOYSA-N 442.585 4.544 0 40 IJAB COc1cccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)c1 3260356 HVVOUTYXXGZNKC-UHFFFAOYSA-N 436.274 4.676 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)cc1 3261801 UCQKTGISMGZFEA-UHFFFAOYSA-N 442.566 4.806 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3ccccc3c2=O)cc1 3529747 NAOYODSTZZDASO-UHFFFAOYSA-N 433.577 4.793 0 40 IJAB Cc1nn(-c2ccccc2)c(N)c1C(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 3641219 DCNWVADDJDMTJE-UHFFFAOYSA-N 442.363 4.513 0 40 IJAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(C=C(c3ccccc3)OC2=O)[C@@H]1c1ccccc1 8430771 JSEIHGWIRWYXJK-KCWPFWIISA-N 438.483 4.546 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)OCCN1C(=O)c2cccc3cccc(c23)C1=O 8431030 QCQNPDQDQHXYRA-UHFFFAOYSA-N 429.259 4.991 0 40 IJAB COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1N=C(c3ccco3)C[C@H]21 8717749 HVOFPZOJNATGBB-JOCHJYFZSA-N 429.520 4.824 0 40 IJAB CN1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2Cl)CC1 8832647 UDGVIGSJEHPTCR-UHFFFAOYSA-N 443.172 4.760 0 40 IJAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@@H]3C(=O)NCCc2c[nH]c3ccccc23)cc1 9132365 XYRUGZBNAVGMBD-IBGZPJMESA-N 444.560 4.574 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9366339 DXYHYWWBSRQHGX-JOCHJYFZSA-N 448.906 4.505 0 40 IJAB COc1ccc(C(=O)Nc2nc(-c3cccs3)c(NC(=O)c3ccco3)s2)cc1 9419866 GMLWLMLVPALEGA-UHFFFAOYSA-N 425.491 4.978 0 40 IJAB CCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)NCc2cccnc2)c1=S 9469285 YANOXFQALDMOHN-UHFFFAOYSA-N 429.977 4.636 0 40 IJAB CC(C)(C)c1ccccc1NC(=O)CSc1ncnc2c1cnn2Cc1ccccc1 9497084 OHHHGLIZZDSUBL-UHFFFAOYSA-N 431.565 4.903 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1OC 9671015 UGKPVXRBFBTKLA-MRXNPFEDSA-N 442.610 4.888 0 40 IJAB CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(Cl)cccc2s1 10066820 ABXAVRMZMBDCDJ-UHFFFAOYSA-N 445.972 4.710 0 40 IJAB Cc1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 10334300 ZUULEASRVOSACY-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CN1C[C@@H](C)O[C@H](C)C1 12377626 DRTBBSPCPCHOIM-IAGOWNOFSA-N 444.597 4.763 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12466595 IPRADQMEGNKXSK-GFCCVEGCSA-N 439.773 4.500 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)ccc3C)cc2)c(C)c1 12488280 BJLCWASPYYHUEY-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NC[C@H](c4ccco4)N4CCCC4)sc32)cc1 12693330 BSACUGQQMDLXFG-OAQYLSRUSA-N 448.592 4.923 0 40 IJAB CC(=O)c1c(C)cc(C)c(CN(C)CC(=O)Nc2ccc(Br)cc2C)c1C 12697881 RLMZXXLZYOYPPN-UHFFFAOYSA-N 431.374 4.956 0 40 IJAB CC(C)CN(CC(C)C)C(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1 12801189 PAGYEDPAXLLEMP-UHFFFAOYSA-N 429.611 4.680 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccc(C)cc3)C2)c2ccccc12 12938966 UFEXYOXOEUPUKA-OAQYLSRUSA-N 430.548 4.668 0 40 IJAB CCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)Nc1ccccc1C(F)(F)F 13063260 HSZCUFHFCUCGAL-UHFFFAOYSA-N 448.272 4.911 0 40 IJAB COc1ccc(-c2csc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)n2)cc1 13148941 SKVPROBSSDFJHR-UHFFFAOYSA-N 429.929 4.621 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC(Cc2ccccc2)CC1 13303308 RSYGIFKBWDBGLS-UHFFFAOYSA-N 440.543 4.697 0 40 IJAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 14357319 YAODRSGNQOMBJQ-CGTJXYLNSA-N 441.549 4.900 0 40 IJAB Cn1ccnc1[C@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 14406726 PRQIVAODARNESD-XMMPIXPASA-N 431.467 4.636 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c1 15569018 HADDVVZFUWHLPZ-UHFFFAOYSA-N 433.917 4.918 0 40 IJAB COc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1Br 16227035 SYYWPDXZSANGOD-UHFFFAOYSA-N 445.269 4.564 0 40 IJAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 16838882 GWIOIELRBURKFI-UHFFFAOYSA-N 438.530 4.715 0 40 IJAB COc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)c1 17096195 BFUODQUBFPJLCV-DHZHZOJOSA-N 428.897 4.841 0 40 IJAB CC1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)CC1 17246124 YJPJZOWJJWYOPH-UHFFFAOYSA-N 428.496 4.524 0 40 IJAB Cc1cc(O)c2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc2c1 19371670 YOPRYQJHRBSDJV-UHFFFAOYSA-N 440.543 4.714 0 40 IJAB biogenic C[C@H](CC(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1ccnc1 19455226 DQTZUCQUHHYDDA-CABCVRRESA-N 449.502 4.778 0 40 IJAB O=Cc1cn(CC(=O)Nc2nc(-c3ccccc3)cs2)c2ccc(Br)cc12 19631222 WGSHELPVYZLCQV-UHFFFAOYSA-N 440.322 4.979 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@H]3CCCCN3Cc3c(C)nn(C(C)C)c3C)nc21 19741237 GEPMUUMBPFAPJY-JOCHJYFZSA-N 438.620 4.596 0 40 IJAB Cc1nc(-c2cccs2)c(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1 19819564 CWQDXGHMCVIRGE-WEVVVXLNSA-N 437.634 4.970 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)oc2c1 19901904 NWYHJSOLMUFBOL-HXUWFJFHSA-N 426.944 4.815 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 20490432 WZMXFGCZVNMXKP-CQSZACIVSA-N 426.991 4.554 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC2CCCC2)cc1)c1cccc2ccccc12 22339836 ACSALJDXPNHNFM-UHFFFAOYSA-N 438.549 4.566 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 22514555 CTPVLJKSIUQOLD-ONNFQVAWSA-N 448.331 4.841 0 40 IJAB C[C@H]1CCN(C(=O)COc2c(Cl)cc(C(=O)O)cc2Cl)c2ccccc2S1 24992003 KJPMNFBGOFRUPM-NSHDSACASA-N 426.321 4.988 0 40 IJAB CN(c1ccc2sc(C(=O)NC3CCCCC3)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209036 YABDIJVDTXPFEQ-UHFFFAOYSA-N 446.569 4.928 0 40 IJAB Cc1ccc(NC(=O)O[C@@H](C)N2CCCCC2)cc1NC(=O)O[C@@H](C)N1CCCCC1 31628700 OQKMHXAEYVZMPK-OALUTQOASA-N 432.565 4.756 0 40 IJAB COc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1Cl 32092816 WWFMIDHKNIIGKH-INIZCTEOSA-N 428.851 4.831 0 40 IJAB Cc1ccccc1C(=O)N[C@H](C(=O)NCc1ccccc1COCc1ccccc1)C(C)C 32925095 AEXOZMXYIFMJGG-SANMLTNESA-N 444.575 4.783 0 40 IJAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1Cl 33736393 CHVXFMIZUJNYJG-UHFFFAOYSA-N 441.771 4.998 0 40 IJAB COc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2C[C@@H](C)C[C@H](C)C2)c1 36370417 XWRVZWIVFZCVJE-DOXZYTNZSA-N 438.553 4.832 0 40 IJAB O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1 40117383 NWICBGOKXVFESG-HSZRJFAPSA-N 426.507 4.865 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1F)[C@H]1Cc2ccccc2O1 40154983 QUIFINMMCYXHEL-RTWAWAEBSA-N 426.285 4.798 0 40 IJAB COC(=O)N(C)c1ccccc1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21 48324151 FHEDUFXUYCTGFT-UHFFFAOYSA-N 444.487 4.510 0 40 IJAB COc1cccc(N2CCN(C(=O)[C@H]3CC=CC[C@H]3c3nc4ccccc4s3)CC2)c1 48340177 IYDULPRDFLCZRK-RTWAWAEBSA-N 433.577 4.704 0 40 IJAB Cc1sc2nc([C@H](C)Nc3ccc(N4C[C@@H](C)O[C@H](C)C4)c(F)c3)[nH]c(=O)c2c1C 58434229 SVDPRXPJSIPVGF-BZPMIXESSA-N 430.549 4.527 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)c1 59179663 QNEGRVMMPMCEPT-UHFFFAOYSA-N 441.509 4.509 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 59372062 LOSCVYBWEIZYSE-SFHVURJKSA-N 437.005 4.868 0 40 IJAB CCOc1ccc(-c2noc(-c3nn(-c4cccc(OC)c4)c(=O)c4ccccc34)n2)cc1 64949711 KSXHCTVUQVYPLL-UHFFFAOYSA-N 440.459 4.510 0 40 IJAB CN(c1cc(C(F)(F)F)nc(-c2ccncc2)n1)[C@@H](c1cccc(F)c1)c1cnn(C)c1 72307687 MRUJKEGUGQYEBJ-FQEVSTJZSA-N 442.420 4.656 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H]1c1cc(Nc2ncccc2C)cc(C)n1 72372613 QVFDAGXMUINUPV-QFIPXVFZSA-N 446.551 4.897 0 40 IJAB COCc1cc(CN2CCC[C@@H]2c2cccc(Nc3ncccn3)n2)ccc1OC(C)C 72375839 GWOJZKLZFUMZII-JOCHJYFZSA-N 433.556 4.886 0 40 IJAB Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(C)c3C(=O)N3CCCC3)s2)cs1 89686297 KNOVZRRWVSBCCH-UHFFFAOYSA-N 447.607 4.525 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)c1 89969086 DFQULYUERXCYNL-MRXNPFEDSA-N 439.581 4.576 0 40 IJAB O=C(O)C[C@@H](NC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)c1cccs1 95463847 ZSALMOPZPGRHRW-GFCCVEGCSA-N 426.441 4.836 0 40 IJAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)cc1 100280660 IMGPHRPCORTNJR-JAJNINTISA-N 432.564 4.893 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cccc(C)c2C)cc1 113937563 SXANDSHZRCHYTP-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220689234 OHVUYPDMMJCCPZ-KSSFIOAISA-N 443.396 4.724 0 40 IJAB CCc1ccc(O[C@H](CC)C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1 222901766 RAXRLUOATCGHPM-GOSISDBHSA-N 444.329 4.535 0 40 IJAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433147 JKWHSHLDTWDQPG-DEOSSOPVSA-N 436.939 4.625 0 40 IJAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)c(Cl)c1Cl 223525453 FITJNCCJLFTRKS-UHFFFAOYSA-N 426.321 4.513 0 40 IJAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223546570 WBKVTOQQLFLJRH-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCC2)c1C 223719920 PBNHJSGITYWFDZ-DHIUTWEWSA-N 440.613 4.541 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1 223753990 AWAZQMJBKLMPKD-BJKOFHAPSA-N 441.560 4.761 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1NC(C)=O 223787191 PFEXFAAQCBIYRF-UHFFFAOYSA-N 442.562 4.747 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc4ccccc34)c2)cc1 224037571 XIFVTBNBWGVBDB-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(C)c3)c(Cl)c2)cc1 224242497 FPBKDUWBNURQHV-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224406602 HWOTUNGJCNTAFC-QFIPXVFZSA-N 430.951 4.888 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224450414 TYAQXTJJGGNKJM-FQEVSTJZSA-N 436.577 4.697 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1cccc(Cl)c1 224640857 HHEPDIJELSNRKH-QHCPKHFHSA-N 426.988 4.791 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225247503 VTRGLUFYYPTGIA-CVEARBPZSA-N 437.367 4.704 0 40 IJAB O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N[C@H](c1cccnc1)C1CCOCC1 225619881 USCQQFGEBZGRRR-FQEVSTJZSA-N 426.866 4.971 0 40 IJAB CN(CC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1)Cc1ccc(F)cc1 257238133 HJTFUNLBXIHVMM-HSZRJFAPSA-N 439.506 4.729 0 40 IJAB COc1cccc(-c2cc(C)nc([C@H]3CCCN(C(=O)Cn4ccnc4C(C)C)C3)c2)c1 257245085 IOAUWADCAJOAFQ-NRFANRHFSA-N 432.568 4.792 0 40 IJAB CC(C)c1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1 408591989 MWHVNHUDWSBSHZ-SFHVURJKSA-N 444.597 4.827 0 40 IJAB CCOc1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 408908602 WOJPFAYUNNXWPL-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB O=C(Nc1ccc(Cl)c(Br)c1)[C@H]1CCCN1C(=O)OCc1ccccc1 409004554 XOFVUWWXACJQPT-QGZVFWFLSA-N 437.721 4.842 0 40 IJAB CCN(C(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1)c1ccccc1 409383338 ULCQRZMAVITETN-UHFFFAOYSA-N 430.533 4.785 0 40 IJAB CCN1CCCCN(C(=O)CC[C@H]2CCCO2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582934 SODLHZARLSLRIP-FCHUYYIVSA-N 444.616 4.524 0 40 IJAB CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1c(OC)ccc2ccccc12 641195 RNLLDTQWLQTKQM-QHCPKHFHSA-N 447.560 4.679 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cc2cc(Br)cc(Br)c2oc1=O 644499 LCXWIGWQUBAHGZ-LBPRGKRZSA-N 443.135 4.723 0 40 IJAB Cc1ccc(S(=O)(=O)C(=CNc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 937067 LKALPFZXODFRSS-UHFFFAOYSA-N 441.574 4.770 0 40 IJAB COc1ccc(NC(=O)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 1371280 CHIVMQYLBWXSCL-UHFFFAOYSA-N 431.492 4.981 0 40 IJAB Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2236506 OVUDCJRSEFJEMQ-UHFFFAOYSA-N 428.517 4.606 0 40 IJAB CCOc1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 2444889 AJONMKYOLRQAFZ-UHFFFAOYSA-N 439.928 4.598 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 2447566 LCEZXHDXMPJBAF-UHFFFAOYSA-N 439.928 4.517 0 40 IJAB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc(Cl)ccc2OC(F)F)n2ncnc2N1 2464616 BLBKGCYQTMCHMV-QGZVFWFLSA-N 438.862 4.698 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc3cc(Br)ccc3c2)c1C 2618736 YRXFEVGVSZDXDD-UHFFFAOYSA-N 430.298 4.986 0 40 IJAB COC(=O)c1ccc(CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 3376531 GYPMUCHWKGEILY-CQSZACIVSA-N 430.961 4.622 0 40 IJAB COc1cc(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc(OC)c1OC 3446108 UNNXQXNZMJALRG-UHFFFAOYSA-N 434.464 4.604 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)cc2c1 6197754 ZTBYKSZEOSWJJA-UHFFFAOYSA-N 446.572 4.524 0 40 IJAB COc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 8606633 DPXOUDJQNZBQJH-DEOSSOPVSA-N 429.476 4.746 0 40 IJAB aggregator COc1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc(OC)c1 8719752 AFYYROYEBWHAGM-UHFFFAOYSA-N 448.342 4.587 0 40 IJAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1cccc(C(F)(F)F)c1 9331436 CZQNVAZEOIHLDY-UHFFFAOYSA-N 436.386 4.633 0 40 IJAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@H]3c1ccc(C(C)C)cc1 9429558 HBTUOIVOEBCPJH-FQEVSTJZSA-N 447.516 4.835 0 40 IJAB C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC1CC(C)(C)NC(C)(C)C1 9488116 OABWABMZPYYJRI-KRWDZBQOSA-N 448.563 4.653 0 40 IJAB biogenic O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCC(C(=O)N2CCCCCC2)CC1 9501950 JWJAYBALXFHCKN-UHFFFAOYSA-N 437.565 4.811 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 9508100 OZXFIEHDOXWSNR-UHFFFAOYSA-N 436.483 4.975 0 40 IJAB COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)cc1 9591915 ODXNYSDMLDPHDW-UHFFFAOYSA-N 440.908 4.770 0 40 IJAB Cc1cnc(C(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cn1 11480776 OATDXEUSTIKQAH-SFHVURJKSA-N 449.816 4.994 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc1 11648963 OXFUVXUSIUZQCM-UHFFFAOYSA-N 425.554 4.588 0 40 IJAB Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)Cn1ncc2c3sc(C)cc3n(C)c2c1=O 12156896 CHASPNXUAIGMDQ-HNNXBMFYSA-N 448.592 4.886 0 40 IJAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)cc21 12533613 LIYMWVGXVDNZCP-CQSZACIVSA-N 430.489 4.558 0 40 IJAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(C)cc2C)cc1 12636937 SEHCJSCCKRFPBP-OAQYLSRUSA-N 436.581 4.766 0 40 IJAB C[C@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12783169 BKXJBSIOVKFBJR-WDEREUQCSA-N 438.534 4.606 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)c2cc3ccccc3o2)c1 12870275 AUSGISBOPICJSN-CQSZACIVSA-N 434.945 4.608 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)NCc3cccc(Cl)c3)CC2)c2ccccc12 12937492 UBSBARWIMRMVAB-UHFFFAOYSA-N 436.939 4.670 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)CC1 12999214 LDIGWUGCTSPVGK-QPJJXVBHSA-N 447.318 4.613 0 40 IJAB CC1(C)Cc2cccc(OCC(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)c2O1 13027909 IVSXUHDIWXUNLM-KRWDZBQOSA-N 438.549 4.601 0 40 IJAB CN(C)C1(CNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCCCC1 13108350 CNAMLLULYJMNRH-JOCHJYFZSA-N 442.003 4.582 0 40 IJAB COc1ccc([C@H]2CCCN2Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)c(OC)c1 13128743 JRVQWADAOSAHAA-QGZVFWFLSA-N 437.521 4.599 0 40 IJAB COc1cc2[nH]c(=O)c(CNc3ccc(OCc4ccccc4)cc3)cc2c(OC)c1OC 13561357 MRQSTOSPILIHMD-UHFFFAOYSA-N 446.503 4.745 0 40 IJAB C/C(=C\C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccc(Cl)c(F)c2)cc1)C(=O)O 13579184 BVTUPOQKCDYWSQ-ZKQHCESOSA-N 436.892 4.568 0 40 IJAB Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13961387 HCEUSCFZBUZVRP-KZTDQWPFSA-N 439.515 4.652 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-n2cccc2)cc1Cl 15882526 OPSCMZAGCXYIIT-UHFFFAOYSA-N 429.958 4.812 0 40 IJAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)c1 16753540 ZVWFPBTZUAZROX-QHCPKHFHSA-N 426.472 4.722 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)c2ccc(OCC(C)C)cc2)cc1OCC 16753891 FJQNMJODGRKLMG-UHFFFAOYSA-N 425.485 4.821 0 40 IJAB COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3ccccc3)c3ccccc3S2)cc1OC 16959786 NYAQYQNWSGGRCI-HSZRJFAPSA-N 448.544 4.913 0 40 IJAB COc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc1C 17011310 QCRHHBIUDPFQGR-UHFFFAOYSA-N 436.986 4.610 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)c1cccs1 19400722 AHCNFQLWXMZFPT-VGOFRKELSA-N 427.520 4.805 0 40 IJAB CCOc1ccc([C@H]2N[C@@H](c3ccc(C)cn3)Cc3cc(OC)c(OC)cc32)cc1OC 19519856 MUVPSKHOCKTLQP-QFQXNSOFSA-N 434.536 4.791 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccc(C)cc3)cc2)CCCN(C(=O)c2ccccn2)C1 19528630 CXMYCPLSDZPBOA-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB Cc1nc(C2CCN(C(=O)CCc3ccc(F)cc3)CC2)ncc1C(=O)Nc1ccccc1 19753376 KBUQUVLMTHWYOG-UHFFFAOYSA-N 446.526 4.515 0 40 IJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 19934826 XKCRDRUEBNGLIV-UHFFFAOYSA-N 444.984 4.839 0 40 IJAB Cc1ccc(C)c(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 20104611 ILZKPKHDTVBKPI-DEOSSOPVSA-N 448.588 4.693 0 40 IJAB CCCn1nnnc1NCc1cc(Br)ccc1OCc1ccccc1Cl 22111666 OEUOKEZDVSOCFW-UHFFFAOYSA-N 436.741 4.690 0 40 IJAB CCOc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc(Br)c1OC 33502168 HPDOOJSGENNJES-OVCLIPMQSA-N 436.689 4.854 0 40 IJAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S 35039878 FETHUOQYPAZLKJ-ZCQLHAAUSA-N 446.506 4.699 0 40 IJAB Cc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2cc(C)cc(C)c2)cc1 35372600 URELLOJXQFWUFI-UHFFFAOYSA-N 434.609 4.607 0 40 IJAB CCc1ccc([C@H](CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)N(C)C)cc1 36700623 BGNJLDPUXZJOIQ-FQEVSTJZSA-N 428.939 4.568 0 40 IJAB Cc1ccc2[nH]cc(CCn3ccc4c(cnc5c(-c6ccc(F)cc6)cnn54)c3=O)c2c1 40396630 VKEXFVPOKMYSOD-UHFFFAOYSA-N 437.478 4.883 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NCc2ccccc2-n2ccnc2)c(Br)c1 44845603 HZSIPPXIRKSMIT-UHFFFAOYSA-N 442.357 4.628 0 40 IJAB Cc1cccc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3ccsc3c2=O)c1 57487394 XBZXBNIXIYAITK-UHFFFAOYSA-N 439.606 4.854 0 40 IJAB O=C(Nc1ccccc1)C1CCN([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 58160600 NWWFEAQIIXZYHW-DEOSSOPVSA-N 431.511 4.856 0 40 IJAB COc1ccc(OC)c(C(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)c1 67206913 TVZMXQWNYRUHNS-UHFFFAOYSA-N 445.338 4.898 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1C 67209088 PIJYPZWERUIBOJ-MRXNPFEDSA-N 427.595 4.639 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)NC(C)C)CCN(C(=O)[C@H]3C[C@H]3C)CC2)c1 72345326 FSDUNSWFDXCSOL-BWKNWUBXSA-N 432.608 4.994 0 40 IJAB COc1ccc(-c2cc(N3CCC[C@@H](C(=O)Nc4nc5ccccc5s4)C3)ncn2)cc1 77191904 VGQQEZDZXGDHNS-QGZVFWFLSA-N 445.548 4.617 0 40 IJAB CC(C)CN(C[C@H](O)c1ccc(F)cc1)C(=O)Nc1ccccc1OC[C@H]1CCCCO1 79015186 JQKZUZKOWJICLJ-GGAORHGYSA-N 444.547 4.997 0 40 IJAB COc1ccccc1Nc1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)s1 89481825 WGZGUQOCFWQBRL-INIZCTEOSA-N 426.567 4.576 0 40 IJAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(CC[C@H](O)c2ccccc2)cc1 95348895 WVAJXSAWWUEJHI-GMAHTHKFSA-N 432.545 4.794 0 40 IJAB Cn1/c(=N\C(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)sc2ccccc21 104992479 TYQRHXIEYDVOEM-ZSJNXGHDSA-N 449.963 4.882 0 40 IJAB COc1cccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 113965496 WGNGCNQPKIGLIC-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Br)cc2)sc2c1CCCC2 219678415 FUHNMIIYCLWJRN-NSHDSACASA-N 438.343 4.582 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)N[C@H](C)CC)cc1 222485863 GXXZSEWFIVPHQE-NLFFAJNJSA-N 438.612 4.912 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)cc(C)c1)S(C)(=O)=O 222986603 NFJDCHFCLOPNHX-CYFREDJKSA-N 442.625 4.604 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 223272620 XTPPFQYWSPKMNI-LJQANCHMSA-N 428.548 4.662 0 40 IJAB COc1ccc(CN(C(C)=O)[C@@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 223541524 ONOKXZIDYURUDI-XMMPIXPASA-N 436.939 4.755 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223728429 XWLJFIDWRVFDRZ-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1 223754034 AWAZQMJBKLMPKD-DNQXCXABSA-N 441.560 4.761 0 40 IJAB O=C(NCc1ccccc1)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224064937 UXBFEKNXIYZOML-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1cccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 224166353 CYKUPTFPDYXHGS-OAQYLSRUSA-N 426.626 4.808 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224504224 MLPTUARSQJQSBY-FQEVSTJZSA-N 445.003 4.731 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225125852 MVTCMHONPCYGTH-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@@H](C)CC)cc1 225159802 WISNYMDXSBDKQA-ZWKOTPCHSA-N 430.976 4.613 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225523952 BILFLLMFDWTXBB-VWLOTQADSA-N 446.616 4.614 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CCc1nc(-c2ccc(Br)cc2)no1 225819706 PLBOUTXNHQDWHO-UHFFFAOYSA-N 436.693 4.732 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225949373 SXEZRXHPMPERAJ-CHWSQXEVSA-N 441.498 4.603 0 40 IJAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc(C)cc2)[C@H](C)c2ccccc2)c1 257201309 AHCWSSJJCQVNGR-LJQANCHMSA-N 433.504 4.871 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 408703201 OJNSTZCMTALDHM-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)ccc1OCc1ccc(Cl)cc1Cl 409173681 QBMXRCGTCKDUTN-RQZCQDPDSA-N 435.307 4.884 0 40 IJAB CC(C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 409239805 QPBFNGFKSACOPJ-WOJGMQOQSA-N 430.913 4.802 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)c(C)c2)cc1 409375674 NUVPLTLIRBOYAB-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC(C2CCC2)C1 580790688 MAEAPSHBJRYDPU-UHFFFAOYSA-N 432.471 4.887 0 40 IJAB CCCc1ccc(OCCCc2nc(N3CCc4ccccc4C3)ncc2C(=O)O)cc1 585265303 IQPKWFAUUHPVNY-UHFFFAOYSA-N 431.536 4.702 0 40 IJAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)N5c6ccccc6C[C@H]5C)nnc4c23)C1 929634 JXDBIAPTUGWNNI-ZIAGYGMSSA-N 449.605 4.534 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)cc1 1223778 LILBPYLUQXXRSF-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB CC1(C)Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2N(Cc2ccc(F)cc2)C1=O 1355412 PRLUUGXOFMMKRB-UHFFFAOYSA-N 444.506 4.728 0 40 IJAB CC(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2298697 CDFVBHZZWUJHKK-UHFFFAOYSA-N 442.606 4.940 0 40 IJAB COc1ccc(C(=O)[C@@H]2O[C@@H]2c2ccc3c(c2)OCCCO3)c(OCc2ccccc2)c1 2436917 LCZGXRQMRWGKLA-FTJBHMTQSA-N 432.472 4.758 0 40 IJAB CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(C)cc1 3146452 JNOJYNZOAXUEMN-JTSKRJEESA-N 433.508 4.624 0 40 IJAB C[C@H](Cc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1)c1ccccc1 3280641 SVMZOOBNFSAXCS-CYBMUJFWSA-N 438.578 4.885 0 40 IJAB CCOc1ccccc1[C@@H]1SC[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=S)N21 3330765 HCLAQHDYWHXUDQ-QAPCUYQASA-N 449.395 4.596 0 40 IJAB CCCN(CCC)CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1)CCC2 4553409 MDMVKYNKHGUHBE-UHFFFAOYSA-N 429.586 4.558 0 40 IJAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2ccccc2o1 8784727 OWKUPKVWPGDGIN-CYBMUJFWSA-N 427.555 4.904 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 9063225 BVLFBUXVRNRDNR-KRWDZBQOSA-N 427.976 4.719 0 40 IJAB Cc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238360 SFHQPJYHHRWPAC-SFTDATJTSA-N 445.523 4.790 0 40 IJAB Cc1ccc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(CC(=O)Nc3ccccc3C)c2n1 9267902 KPKGRSSMFABOHQ-UHFFFAOYSA-N 445.906 4.536 0 40 IJAB CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2N=CNC2=N3)cc1 9292329 VNKJAEUYKBMNEQ-DHIUTWEWSA-N 425.517 4.608 0 40 IJAB O=C(NCCNC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc2ccccc2n1 9420755 HNMJBNBTBAWQGX-UHFFFAOYSA-N 444.343 4.916 0 40 IJAB CC[C@H](c1nnc(S[C@H](C)C(=O)N2[C@@H](C)CCC[C@H]2C)n1Cc1ccccc1)N(C)C 9516932 CMJQKJBYBWXGRB-RCLSDMTESA-N 443.661 4.609 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccco1 9632878 OUODSJOYNFTVGZ-UHFFFAOYSA-N 447.274 4.943 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccccc2F)nc2c(oc3ccccc32)c1=O 9749298 XZGXGYLUVHOFIA-UHFFFAOYSA-N 425.485 4.813 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(c3ccncc3)CC2)cc1 9913831 WLNQCLZRNQSLJX-UHFFFAOYSA-N 440.547 4.520 0 40 IJAB Cc1sc2nc(SCC(=O)N3CCCC[C@H]3C)n(-c3ccc(F)cc3)c(=O)c2c1C 10138579 NHMCGCIYEIUQCH-CYBMUJFWSA-N 445.585 4.696 0 40 IJAB COCCCn1c(C)cc(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c1C 10799318 NBBIDDHWVPBABQ-UHFFFAOYSA-N 433.504 4.805 0 40 IJAB CCOC(=O)c1c(-n2c(C)cc(/C=C3/SC(=O)NC3=O)c2C)sc2c1CCCC2 12436679 MMUIQPBEWATPHE-MHWRWJLKSA-N 430.551 4.535 0 40 IJAB COc1cc(C)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)cc1OC 12735805 FPIPXHSVRQWVSD-NSHDSACASA-N 428.710 4.834 0 40 IJAB COc1ccc([C@@H]2CCCCCN2CC(=O)NCc2ccc(OC(F)F)c(OC)c2)cc1 12737720 HEZISJXIILNVJO-FQEVSTJZSA-N 448.510 4.539 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NC1CCCCCCC1)c1cc(Cl)ccc1Cl 14401952 BTGQTAIJHDMVQG-UHFFFAOYSA-N 435.417 4.769 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)O[C@@H](C)C(=O)Nc3ccccc3)c2n1 15280397 LLAQLYHANCXIME-ZDUSSCGKSA-N 433.291 4.799 0 40 IJAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1 18243939 XIAWKANNUUCSBD-IRXDYDNUSA-N 432.303 4.935 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3ccccn3)cc2N1 19083304 RHKQXSTUKYKYRZ-FGTMMUONSA-N 435.494 4.979 0 40 IJAB Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@@H](O)c3cn(C)c4ccccc34)CC1)O2 19125724 JIISLOFLWBEPRP-XZOQPEGZSA-N 440.971 4.524 0 40 IJAB O=C(N[C@@H](c1nccs1)[C@H]1CCCN(Cc2cccc(OC3CCCC3)c2)C1)C1CC1 19330891 YXLJGEURENODKU-NZQKXSOJSA-N 439.625 4.944 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@@H]2CC23CCC3)C1 19579701 HAZZSXBNMDIWOS-CUNXSJBXSA-N 434.555 4.532 0 40 IJAB Cc1nc([C@@H]2CCN(C(=O)CCC3CCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19766182 VNJJDZAKLCRCNI-GOSISDBHSA-N 440.975 4.977 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C)cc2)c1 20107892 XKZJPCRHMDUJIG-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 20151958 XERDUTFTEKLGIZ-UHFFFAOYSA-N 445.338 4.637 0 40 IJAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O 21936387 MZBCUEHGBGVCPE-ACJLOTCBSA-N 440.956 4.859 0 40 IJAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 22280378 HUJRUDXMPPAFOF-NRFANRHFSA-N 436.577 4.685 0 40 IJAB Cc1ccc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1NS(C)(=O)=O 24928200 SWMRGWUUURMDIO-UHFFFAOYSA-N 445.610 4.543 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)o1 33408740 TXDYXFUYJADGFR-UNOMPAQXSA-N 444.940 4.957 0 40 IJAB Cc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 33563329 OMCURDGGSUZKNM-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc2[nH]c3nc(SCC(=O)NC(c4ccccc4)c4ccccc4)nnc3c2c1 35312186 DGEUIWLWOMAZRV-UHFFFAOYSA-N 439.544 4.812 0 40 IJAB Cc1cc(-c2nnc(SCc3ccccn3)n2C)c2c(C)nn(-c3ccccc3)c2n1 36612067 RTABCLXOERLSOL-UHFFFAOYSA-N 427.537 4.520 0 40 IJAB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)NC[C@@H](C)Cn3cc(Cl)cn3)c12 36616142 YJSZGFHQCNBLJM-OAHLLOKOSA-N 448.958 4.522 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1OCC 39755586 GRHBVAQYFGVANB-GOSISDBHSA-N 428.548 4.713 0 40 IJAB C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 48355194 TYMXOAFQAFTGBQ-CQSZACIVSA-N 444.318 4.724 0 40 IJAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cc(C)ccc5C)CC4)nc23)cc1 56987105 OOWXBJXSFYPTGR-UHFFFAOYSA-N 430.577 4.903 0 40 IJAB CCc1c(C)sc2nc(SCc3ccnc(Cl)c3)n(C[C@@H]3CCCO3)c(=O)c12 58004984 GMVBOHUNSPOOHF-AWEZNQCLSA-N 436.002 4.849 0 40 IJAB Cc1ccc(-c2nc3c4ccccc4n(CC(=O)c4ccc(Cl)cc4)c(=O)n3n2)cc1 69350527 KDCRBPKMUXEGOX-UHFFFAOYSA-N 428.879 4.556 0 40 IJAB O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 72330556 AOLNUQZENUMDSL-KCWPFWIISA-N 431.555 4.923 0 40 IJAB OCCCn1cc(CN2CCC(c3ccc(Nc4ccccn4)cn3)CC2)c2ccccc21 72374320 WEFGECUSXDXPCS-UHFFFAOYSA-N 441.579 4.937 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)c3nccc4ccccc34)n2)s1 72375313 AEDFXGNVCYLQEZ-SFHVURJKSA-N 430.537 4.765 0 40 IJAB COCc1cc(CN2CCC[C@H]2c2cccc(Nc3ncccn3)n2)ccc1OC(C)C 72375840 GWOJZKLZFUMZII-QFIPXVFZSA-N 433.556 4.886 0 40 IJAB O=C(NC[C@H]1CCCN(C(=O)c2ccc(OC3CCCC3)cc2)C1)Nc1cccc(F)c1 84372615 CDHRHZSEALNWKH-GOSISDBHSA-N 439.531 4.821 0 40 IJAB CC[C@H](Oc1ccccc1C)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 95482356 JLXYOICSVIZNCH-KRWDZBQOSA-N 444.329 4.624 0 40 IJAB CCc1ccc(-n2nc3c4cc(C(=O)NCc5ccc(C)cc5)ccc4[nH]cc-3c2=O)cc1 101282372 ZNSANESGYVZZRN-UHFFFAOYSA-N 436.515 4.619 0 40 IJAB COc1ccc([C@H]2CCCN2CC(=O)N[C@H](c2ccccc2)c2cccs2)c(OC)c1 102476782 OBOLPEWJMJSTOW-PXDATVDWSA-N 436.577 4.808 0 40 IJAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2c(C)[nH]c3ccccc23)C1=O 102743958 YPXKOARMYJJBTQ-CCDWMCETSA-N 437.499 4.836 0 40 IJAB COc1ccc(N2C(=O)/C(=C\N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c3ccccc3C2=O)cc1OC 107450761 PFICFAAZPDMSQY-HXJABPIRSA-N 446.547 4.646 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1 108913864 NSFASMHBSJHZMY-OKZBNKHCSA-N 428.554 4.569 0 40 IJAB CCN(CC)CCNC(=O)CC(C)(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1 199428715 SPIIYHWDFGHRKE-UHFFFAOYSA-N 425.573 4.682 0 40 IJAB COc1ccc(CNC(=O)CSCc2ccc(Cl)cc2Cl)c(OC)c1OC 222722485 OXXSFDZNNGOSHV-UHFFFAOYSA-N 430.353 4.569 0 40 IJAB O=C(NCCCc1ccc(F)cc1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224034931 IJBKWLKESSWOFF-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 224062309 RLKUMNYTMXBCMZ-SFHVURJKSA-N 434.577 4.738 0 40 IJAB CN(c1cccc(C(=O)NCc2ccccc2Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224271623 WQDKLWACHJQZRR-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCOc1ccc(Cl)cc1 225114457 SWSVDFPYAOPUOB-QNGOZBTKSA-N 440.952 4.676 0 40 IJAB O=C(Nc1ccc([C@@H]2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1)c1ccco1 225381743 VIDQYKSBYWAGOH-SFHVURJKSA-N 440.455 4.812 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225488297 NVKKSXGARMLIEJ-PGRDOPGGSA-N 430.589 4.781 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225488789 YCKHAEOGAAISJS-OFNKIYASSA-N 426.626 4.950 0 40 IJAB COc1cc(N2Cc3ccccc3C2=O)ccc1NC(=O)c1ccc(Br)cc1 226288094 FYBILLIJVUOPHI-UHFFFAOYSA-N 437.293 4.870 0 40 IJAB COc1ccc(CCN[C@H]2CCN(Cc3ccccc3)C[C@H]2c2ccccc2)cc1OC 247915630 MFFBDBNJEMASCK-UIOOFZCWSA-N 430.592 4.894 0 40 IJAB Cc1c(C(=O)N2CCO[C@H](c3ccc(Nc4ccccn4)cn3)C2)oc2ccc(F)cc12 257245598 IQGOFLOEPNWCSS-NRFANRHFSA-N 432.455 4.628 0 40 IJAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4cncc(-c5cncnc5)c4)C3)n2)c1 257337969 YVGKVWMHTZRYRB-OAQYLSRUSA-N 435.531 4.929 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1C 408617269 CIWMTKORVXOIJQ-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB O=C(O)/C(=C/c1cc(Cl)cc(Br)c1O)Sc1nc2ccccc2[nH]1 408632655 GLXDEHNIWICVDU-MLPAPPSSSA-N 425.691 4.902 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1C 408675374 HXCUWEQTZCKXQV-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB COc1ccc(OC(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 408975391 AZXHWLVGUUULFX-UHFFFAOYSA-N 434.455 4.982 0 40 IJAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)cc2)c1 409202883 SYOJGVUPDLTFRC-CIAFOILYSA-N 439.533 4.810 0 40 IJAB COc1cccc2c1OC(C)(C)[C@H]1C[C@H](C(=O)O)[C@H](COc3ccc(Cl)cc3)O[C@H]21 585264787 MWXTYJWWXRINLF-QGZVKYPTSA-N 432.900 4.746 0 40 IJAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCC3CCCC3)CC2)C(=O)N1 643572073 ZWIBEKCQCVEJJF-OAQYLSRUSA-N 440.628 4.876 0 40 IJAB Cc1nccn1[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3)C[C@H]2C[C@@H]1Oc1ccccc1F 2332242802 RPCCFSPZWILPOD-SZGVKKGVSA-N 434.515 4.893 0 40 IJAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCCc2ccccc21 909587 PLVBPDMBVGWSCN-QHCPKHFHSA-N 442.567 4.510 0 40 IJAB O=C(Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1)c1ccc2c(c1)OCCO2 2476204 NRKOZCZFZVTRFF-UHFFFAOYSA-N 440.424 4.640 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCCCCC3)cc12 6322086 ZHSWVNJUGWELPQ-QHCPKHFHSA-N 434.588 4.602 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C)c3nc(N)nc(N(C)C)n3)nc2c1 8728620 GWEZUVBIQSHCLJ-CQSZACIVSA-N 432.553 4.597 0 40 IJAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H]3CC3(Cl)Cl)CC2=O)c1 8871414 KDOXYKOMLWZQTR-GJZGRUSLSA-N 430.335 4.759 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1 8880305 OXCDJFCVFXVGFE-FQEVSTJZSA-N 445.441 4.855 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3cccc(Cl)c3)ccc1O2 8961455 LRIFHOCWCPAORN-UHFFFAOYSA-N 428.897 4.832 0 40 IJAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2ccc(C(C)(C)C)cc2)N(CCO)C3=O)cc1Cl 9243394 MOOGPXCCGWYOHO-JOCHJYFZSA-N 439.943 4.579 0 40 IJAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)[C@@H]1C 9633353 PYIVBMXBCPYKRF-GPMSIDNRSA-N 439.556 4.558 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c1 9665776 BKYUUBGZSPZTDO-UHFFFAOYSA-N 443.532 4.763 0 40 IJAB O=C(CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1)Nc1ccc(F)cc1 9707895 GZHBZNYSXFLUNH-UHFFFAOYSA-N 441.919 4.505 0 40 IJAB COc1cccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)c1 9708821 DWCDXOMDZHBMEG-UHFFFAOYSA-N 447.326 4.511 0 40 IJAB Cc1c(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)oc2ccccc12 9983285 WMBGWGQFOOGNAM-MHZLTWQESA-N 438.483 4.614 0 40 IJAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccc4ccccc4c3s2)cc1 10218653 GEPJHISUYUHBEJ-UHFFFAOYSA-N 440.546 4.651 0 40 IJAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nc3sccc3c(=O)[nH]2)cs1 10869046 AOCVCVNCFVPEGI-UHFFFAOYSA-N 428.564 4.726 0 40 IJAB CCCOc1cc(Nc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2)nc(C)n1 12226396 WUUBGHRTEIDXER-UHFFFAOYSA-N 442.541 4.517 0 40 IJAB Cc1nc(N2CCN(Cc3ccccc3)CC2)c2sc(=S)n(Cc3ccccc3)c2n1 12463253 TXZWOENMRUAXKI-UHFFFAOYSA-N 447.633 4.901 0 40 IJAB COc1cccc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1 12645578 OTWSYRJKCJWZLG-QHCPKHFHSA-N 429.520 4.597 0 40 IJAB COc1cccc(-c2noc(Cn3cnc4scc(-c5ccc(C)cc5)c4c3=O)n2)c1 12975628 VQNNFGBZDHQCRT-UHFFFAOYSA-N 430.489 4.540 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccn[nH]1 13150705 XWODVFCEYGZFSL-FQEVSTJZSA-N 442.922 4.501 0 40 IJAB COc1cc(CN2CCC(c3cc(O)nc(-c4cccc(C)c4)n3)CC2)cc(OC)c1OC 13227600 LPDJHZOVAUXZFA-UHFFFAOYSA-N 449.551 4.563 0 40 IJAB Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@H]3c2ccc(C(=O)O)cc2)n1 13726791 QDIKOTSZCQDTMB-IBGZPJMESA-N 439.475 4.768 0 40 IJAB COc1ccccc1N(Cc1cc(-c2cccs2)on1)S(=O)(=O)c1cccs1 14302100 WKYTVMONUCVTAJ-UHFFFAOYSA-N 432.548 4.869 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1C 14400167 BTDBICSQVMWHPM-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(C)c1 16267480 HJPWEMGGNLYESL-UHFFFAOYSA-N 449.787 4.831 0 40 IJAB CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 17972442 BEDJXPFZRYBAFO-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB CCc1nn(C)c(C(=O)N2CCC[C@@H](c3nc(Nc4ccccc4)n4ccsc34)C2)c1C 19521009 JYXQVZYNCNRBAK-QGZVFWFLSA-N 448.596 4.764 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccc(F)cc3)c2)CCN(C(=O)c2ccccc2)C1 19580152 VSPONZMQSAJOQN-HHHXNRCGSA-N 430.523 4.656 0 40 IJAB Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(cc12)CN(Cc1ccccc1)CC3 19683209 AEHKXSMLJZRTNY-UHFFFAOYSA-N 432.524 4.828 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 20633344 BFEOLNLTBXODTE-IBGZPJMESA-N 432.307 4.822 0 40 IJAB Cc1sc2nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(N)c2c1C 22925664 GCLQSAUMZQITBD-UHFFFAOYSA-N 443.620 4.798 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N[C@@H]1CCN(Cc2ccccc2)C1 24924995 NKWHDUQKZIRZMP-GOSISDBHSA-N 444.362 4.972 0 40 IJAB CC(=O)N1C[C@@H](C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)Oc2ccccc21 25014123 WTXCFMPWECGBSQ-SFHVURJKSA-N 448.331 4.870 0 40 IJAB COc1ccc(/C=C2\SC(=O)N(CNc3ccc(Br)cc3C)C2=O)cc1 33286224 RTWOBXIMRXPFIN-YVLHZVERSA-N 433.327 4.872 0 40 IJAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1cccc2ncccc12 40140635 UXCHAKIQUYPWEW-UHFFFAOYSA-N 425.414 4.632 0 40 IJAB CCOc1ccc(CNC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1OCC 44882948 QBBHBPWTERLCAQ-FQEVSTJZSA-N 430.976 4.666 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccc(OCCSc3ccccc3)cc2)CC1 44900807 HFISBDDJJXFJKF-UHFFFAOYSA-N 448.588 4.829 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 44947400 SITDMMJSKSQCAX-NRFANRHFSA-N 440.952 4.948 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C 57426064 LSCALEAYUSKRMD-UHFFFAOYSA-N 431.583 4.552 0 40 IJAB CC[C@@]1(c2ccc(NC(=O)c3ccccc3CCc3ccccc3)cc2)CCC(=O)NC1=O 58309629 AXDKKDWRXPRJMI-NDEPHWFRSA-N 440.543 4.809 0 40 IJAB O=c1c(Cl)c(N2CCC[C@H]2CCc2ccccc2)cnn1-c1ccc(C(F)(F)F)cn1 58425603 VKLOYVGRCMUQML-KRWDZBQOSA-N 448.876 4.901 0 40 IJAB CC(C)CN(C[C@H](O)c1ccc(F)cc1)C(=O)Nc1ccccc1OC[C@@H]1CCCCO1 79015180 JQKZUZKOWJICLJ-GMAHTHKFSA-N 444.547 4.997 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 79489154 UHICJOFSJNVULT-MDKPJZGXSA-N 426.384 4.659 0 40 IJAB CN(C)Cc1cc(CNC(=O)Nc2cccc(C[S@@](=O)c3ccccc3)c2)ccc1F 83851178 RKHAFIJZPPAABO-HKBQPEDESA-N 439.556 4.517 0 40 IJAB Cc1nn(C)c(C)c1CC(=O)N(Cc1ccc(Br)cc1)c1ccc(F)cc1F 84012041 QOPYIJFFTILAGG-UHFFFAOYSA-N 448.311 4.854 0 40 IJAB COc1cc2nc(SCc3cnc(Cl)s3)n(Cc3ccco3)c(=N)c2cc1OC 100330785 ACHKAJGZONRZLQ-UHFFFAOYSA-N 448.957 4.576 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 102720167 WZGPSKSACMITHU-BHIFYINESA-N 434.517 4.588 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)c1 108273221 CAIXCWADAXOQFP-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 219095121 AHFMULLGLGSZKB-SFTDATJTSA-N 437.005 4.769 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 222892298 PEGMFLDDRGSJTA-JOCHJYFZSA-N 430.976 4.613 0 40 IJAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NCCCOC 222924852 ILIJYJUOPJIZMH-QFIPXVFZSA-N 426.557 4.547 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1Cc1ccccc1 223306581 IDXYYLMCMHTTHY-FTBPSBKWSA-N 446.620 4.700 0 40 IJAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223593847 DUIUGGPPPBHTMH-RBUKOAKNSA-N 434.348 4.613 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1 223749982 LGTPGSFXHUAQPD-ZEQRLZLVSA-N 441.560 4.761 0 40 IJAB Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224144443 JMNMJPGHIWQIEQ-SFHVURJKSA-N 433.017 4.930 0 40 IJAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1C 224263242 CHXKDMWUUMETIG-NKKJXINNSA-N 432.593 4.856 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)c1 225624678 CPTDPYXVWLSRNU-RPWUZVMVSA-N 447.608 4.645 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1 225688282 HHEKCINVTCVGAD-IBGZPJMESA-N 439.581 4.719 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225782328 SJOGFMKFHGBTBW-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3Cl)no2)cc1 225811859 AFEWXQYMMWUFQD-UHFFFAOYSA-N 427.888 4.918 0 40 IJAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccccc2)n1 225928273 YWCDXAMICBWDLU-LJQANCHMSA-N 438.645 4.722 0 40 IJAB COc1ccccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257267894 MJHOFJQHXHQLRM-SFHVURJKSA-N 440.927 4.712 0 40 IJAB CC(C)C(=O)N1CCC[C@H]2[C@@H]1C[C@@](C)(Cc1cccc(F)c1)N2C(=O)Cc1ccccc1 257327340 XAZGLQCHNUPXRQ-NLJOTIRTSA-N 436.571 4.618 0 40 IJAB COc1ccc(NC(=O)c2cc3c(N4CCCC4)nc(SC)nc3s2)cc1Cl 408635702 HMNGITXSKISMPF-UHFFFAOYSA-N 434.974 4.928 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2cc(OC)ccc2OC)cc1 408674860 DKULRVWXZNYWTA-UHFFFAOYSA-N 444.487 4.844 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@@H]1c1ccccc1 408991275 QARYWZKBZZLYQC-JOCHJYFZSA-N 437.565 4.513 0 40 IJAB O=C(c1cccc(-n2nccc2C(F)(F)F)c1)N1CCn2cccc2[C@@H]1c1ccccc1 501870338 KBGDLOKGHSIVLU-QFIPXVFZSA-N 436.437 4.938 0 40 IJAB O=C(CCn1cnc2sccc2c1=O)N[C@H](c1ccccc1)c1cccc2ccccc12 517666985 IVCMUSDACOLHHP-XMMPIXPASA-N 439.540 4.907 0 40 IJAB Cc1cc(S(N)(=O)=O)cc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1C 570854153 SCUNIOYHJZSFRX-UHFFFAOYSA-N 437.565 4.516 0 40 IJAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1ccc(F)cc1F)C2 643559326 FRPFGBSFYROGAY-VWLOTQADSA-N 442.506 4.570 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(CN3CCC(O)CC3)cc2)c(Sc2ccccc2)n1 677838343 YHRTUOFTKMGSDQ-UHFFFAOYSA-N 433.577 4.750 0 40 IJAB COc1ccccc1OCc1nn2c(CSC34CC5CC(CC(C5)C3)C4)nnc2s1 1501040174 CJIQUKJHQWKXSK-UHFFFAOYSA-N 442.610 4.975 0 40 IJAB C[C@@H]1CN(C(=O)Cc2ccc3c(c2)OC(F)(F)O3)C[C@@H](c2cccc(C(F)(F)F)c2)O1 1628327050 RVXYYNBEQKGFPD-XIKOKIGWSA-N 443.368 4.558 0 40 IJAB O=C1NCCCc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccccn2)CC1 2037978385 TZSVEWAFDFTXHL-HHHXNRCGSA-N 440.591 4.793 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c1 884927 OEEPWAMMYLFFIH-QFIPXVFZSA-N 435.593 4.831 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2)n1-c1ccc(C)cc1 900768 KPHWXFUWPONOKY-UHFFFAOYSA-N 444.560 4.660 0 40 IJAB O=C(Oc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1)c1ccccc1Cl 1508011 SLUNSQCZDWWTPZ-UHFFFAOYSA-N 444.874 4.879 0 40 IJAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1 2096337 QRAYIYGWOHUYFL-NRFANRHFSA-N 437.492 4.746 0 40 IJAB biogenic CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)C1=O 2099349 ZPCKPGQHIZGUAT-URXFXBBRSA-N 435.955 4.696 0 40 IJAB biogenic CSc1ncccc1C(=O)OCC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1 2635684 ATMXSFCEFLELHB-UHFFFAOYSA-N 427.551 4.648 0 40 IJAB COc1cc(Cl)c(C)cc1-n1c(S[C@@H]2CCCCC2=O)nc2ccccc2c1=O 2639463 DYIISXLPQVENAX-HXUWFJFHSA-N 428.941 4.960 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1 3294853 XZYYKUPFAHXGRI-UHFFFAOYSA-N 431.565 4.590 0 40 IJAB Cc1nc(NC(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)c(Cl)cc1Cl 3302402 OQNQVVISKBWJSD-UHFFFAOYSA-N 433.291 4.656 0 40 IJAB COc1ccc([C@@H]2c3cc4c(cc3O[C@@]3(N5CCCC5)CCCC[C@H]23)OCO4)c(OC)c1 5554748 NOXRJBMKQNUDGB-VANUSSGQSA-N 437.536 4.939 0 40 IJAB CSc1ccccc1NC(=O)CN(C)CC(=O)N(c1ccccc1)C1CCCCC1 7977640 PHKVNKNPQWWTKK-UHFFFAOYSA-N 425.598 4.645 0 40 IJAB Cc1cc(-c2csc(N3CCCC3)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9416199 KFDROZXIUWYILG-UHFFFAOYSA-N 433.581 4.616 0 40 IJAB Cc1ccccc1-c1nnc(SCC(=O)N[C@H](C)c2ccc(Br)cc2)n1C 9496475 PKBKVDOAOCELAW-CQSZACIVSA-N 445.386 4.523 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4s3)c2)cc1 9662025 SFRIRSBPQGBBQN-UHFFFAOYSA-N 437.546 4.682 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9669388 SYAQAIVWNCFDTR-UHFFFAOYSA-N 434.970 4.565 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3ccc(C)cc3)=NN12 10214320 OKXVKXSRXLXNSA-JOCHJYFZSA-N 449.551 4.886 0 40 IJAB Cc1ccc(C)c(N([C@H](C)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 10275991 HTDSCTDGBJLTFQ-RBUKOAKNSA-N 430.614 4.633 0 40 IJAB Cc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)c1 10337044 RXRUOCLMAXQFQH-FGZHOGPDSA-N 428.883 4.590 0 40 IJAB COc1ccc2c(c1)OCC([C@H]1Nc3ccccc3C(=O)N1c1ccc(OC)cc1OC)=C2 10950770 UCIUHWQAYDQIOJ-VWLOTQADSA-N 444.487 4.587 0 40 IJAB Cc1nn2c(ncc3c(=O)n(-c4ccccc4F)ccc32)c1-c1ccc(Br)cc1 12408590 VDQHDWNBUZFQAV-UHFFFAOYSA-N 449.283 4.910 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2ccccc2N2CCOCC2)c1 12524874 UBTIMPPIKPDMAD-HHHXNRCGSA-N 443.591 4.952 0 40 IJAB Cc1cnc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)s1 12742558 YOLIGOYXYFICFW-UHFFFAOYSA-N 441.456 4.523 0 40 IJAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cs1 12856718 RPLNARLGVHCPHX-ZDLGFXPLSA-N 441.871 4.965 0 40 IJAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@@H]2C[C@H]2C)c1 12860730 PPAGDAGGNOMNME-YLJYHZDGSA-N 428.554 4.556 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccc(OC)cc2)cc1 13661606 RCEOZGGTMASTDL-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 15009527 ZKSAXOXIXDLUGU-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB O=C1Nc2ccccc2[C@]12Oc1ccccc1[C@H]1CC(c3ccc(Br)cc3)=NN12 15634675 SDMCIDQKVYUJNZ-OFNKIYASSA-N 446.304 4.798 0 40 IJAB O=C(CSC1=NC(c2ccccc2)=NCN1c1ccc(F)cc1)Nc1ccc(F)cc1 15860606 ZYIQWEVYVSHKEJ-UHFFFAOYSA-N 436.487 4.917 0 40 IJAB O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(O)c(Br)c1 16386278 DADSCROUWVKDHG-YRNVUSSQSA-N 437.215 4.828 0 40 IJAB CCCCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nc2ccsc2c1=O 16843293 PZUYRIJBJMWAKS-UHFFFAOYSA-N 442.566 4.999 0 40 IJAB Cc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 17098679 UGRZSRZZKNYTHC-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc4ccccc34)c2C)cc1 17099643 LCCGEJRKWUCJBJ-UHFFFAOYSA-N 435.549 4.901 0 40 IJAB CCn1cc(C(=O)N2CCCC[C@H]2c2nc3cc(C)c(C)cc3[nH]2)c(=O)c2ccc(C)nc21 19524434 XOIZZSDYAJGSFB-QFIPXVFZSA-N 443.551 4.585 0 40 IJAB COCc1ccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)cc1 19687466 CRYWBKDIHXIWJH-HSZRJFAPSA-N 448.542 4.863 0 40 IJAB COc1ccc(CN2CC[C@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1OC 19705139 DAEFMKJNCMOGLM-KRWDZBQOSA-N 427.932 4.649 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)nc2c1CCCN2CC1CC1 19706836 BHCXTLMTNYTGGW-XMMPIXPASA-N 443.595 4.725 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 20112094 BPFZFOSSQNJBCH-WIOPSUGQSA-N 432.545 4.861 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@@H](CC(C)C)c1ccccc1)S(C)(=O)=O 20451143 UFBJWIGXPIGCGV-PXNSSMCTSA-N 437.005 4.707 0 40 IJAB COc1cc2c(cc1OC)[C@H](C)N(Cc1cc3c(cc1Br)OCCCO3)CC2 20567694 KVNMEHXAECFYQB-AWEZNQCLSA-N 448.357 4.747 0 40 IJAB Cn1c(S[C@@H]2CCc3ccccc3N=C2O)nnc1-c1ccccc1Br 20731550 FGSJZYZIDGNSSW-MRXNPFEDSA-N 429.343 4.940 0 40 IJAB CCc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1 21099891 ZWUPCMNBMKKKDQ-UHFFFAOYSA-N 428.492 4.788 0 40 IJAB CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607123 IBPGBRVYCSGPDJ-UHFFFAOYSA-N 434.989 4.644 0 40 IJAB COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)c(Br)c1 24759392 FGDNZTIPKIISGE-JTQLQIEISA-N 446.219 4.661 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 27680675 QMKWLIKCYYKZBP-HNNXBMFYSA-N 433.537 4.655 0 40 IJAB COc1ccc(NC(=O)c2c(N)n(C(=O)c3ccc(Cl)cc3)c3ccccc23)cc1OC 28535429 NTTNBAFWISKKAI-UHFFFAOYSA-N 449.894 4.835 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)c1ccccc1 28942741 OXWPLMHQGFTLNX-SFHVURJKSA-N 428.970 4.681 0 40 IJAB O=C(NCc1ccccc1Cn1ccnc1)c1ccccc1C(=O)c1ccc(Cl)cc1 32905570 FUKHKVXZKLUAJP-UHFFFAOYSA-N 429.907 4.746 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccc(OCc3ccccn3)cc1)CC(O)=N2 36358744 HOEIOCRAQHAPGT-SFHVURJKSA-N 446.898 4.722 0 40 IJAB CCSc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 44901034 MXQJZBJKKKEXJA-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB COc1ccc(C[C@@H](NCc2nc3ccc(Cl)cc3c(=O)[nH]2)c2ccc(OC)cc2)cc1 49581001 HQPHILDAFOYDLI-HSZRJFAPSA-N 449.938 4.667 0 40 IJAB COC(=O)c1cccn1C1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1 58310378 ZETVJQDNUYWCEX-UHFFFAOYSA-N 448.588 4.961 0 40 IJAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCN(c2ccc(Cl)cc2)CC1 59898116 KLZWDOTWQJZINO-UHFFFAOYSA-N 449.967 4.612 0 40 IJAB O=C(CCC(=O)N1CCc2[nH]c3c(Br)cccc3c2C1)c1ccc(F)cc1 65554524 MYTGCCJBESNELR-UHFFFAOYSA-N 429.289 4.617 0 40 IJAB CC1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 71979887 QJDHUBSCSIKUDD-FBUIMKQZSA-N 439.352 4.556 0 40 IJAB CC(C)N1CCc2c(O)nc([C@H]3CCCN3C(=O)[C@@H](c3ccccc3)C3CCCC3)nc2C1 72398784 QLOBMSMQOHMTDO-RPWUZVMVSA-N 448.611 4.586 0 40 IJAB COC(=O)CCSc1cccc(NC(=O)c2c(Br)c3ccccc3n2C)c1 89749546 BMJRTVDTCSNQNS-UHFFFAOYSA-N 447.354 4.848 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccccc3C)cc2)S(C)(=O)=O)c1 113966206 KTMNBGJJFBMLQR-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB CCc1ccccc1NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222379502 WRBIRMMXHJUCRL-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccccc2)cc1 222833922 IZVCEIMDDRBXOT-UHFFFAOYSA-N 444.556 4.660 0 40 IJAB COc1cccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c1 223073298 DIXGOSFTUBHJHT-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223151320 SCEKESMAJCJSEI-QGZVFWFLSA-N 443.758 4.579 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223363877 DJXSNUTZROZMGI-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl 223952747 UYDPKUIMASEXPB-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB CC1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2Cl)CC1 224245383 DCUABEKQQFVOCH-UHFFFAOYSA-N 441.380 4.691 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)c1 224526807 WKOAWMFDHHNMAH-XZOQPEGZSA-N 430.533 4.710 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224803903 WNXLVOFNMCXRGK-GOSISDBHSA-N 433.017 4.907 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224996506 LXJBVVGYOUVPGB-OALUTQOASA-N 430.976 4.831 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 225165280 WDDDWNCDOVVAEJ-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB COc1ccc(C2(C(=O)Nc3ccc(OCC(=O)N4CCCCC4)cc3)CCCC2)cc1 225531154 ZHDMUYKNRLNBFX-UHFFFAOYSA-N 436.552 4.537 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(Cl)cc1 260924319 UIYHCQHPIOOLKX-STZQEDGTSA-N 438.984 4.893 0 40 IJAB O=C(CSCc1ccccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408573276 AJTSEMUTPDMTOH-UHFFFAOYSA-N 428.907 4.941 0 40 IJAB CCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc(Cl)cc2)OC1=O 409193271 IKSGULKIHCIVDE-GDNBJRDFSA-N 434.673 4.762 0 40 IJAB COC(=O)c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)ccc1Cl 409368905 SAYVYPFBYXYKLI-FHQLIMNDSA-N 433.891 4.522 0 40 IJAB O=C(CCCCC(=O)Nc1cc(C(F)(F)F)ccn1)Nc1cc(C(F)(F)F)ccn1 507736532 XQZINQFDYLNIKO-UHFFFAOYSA-N 434.340 4.652 0 40 IJAB Cn1c(-c2cc(-c3ccco3)nc3ccccc23)nnc1N1CC[C@]2(C1)OCc1ccccc12 508556655 JPXKTHHRJMGMJR-HHHXNRCGSA-N 449.514 4.926 0 40 IJAB C[C@H](NC(=O)CC1(CN2Cc3ccccc3C2=O)CCCCC1)c1nc2ccccc2n1C 1548349675 SXQCZKOYQKPGTN-IBGZPJMESA-N 444.579 4.747 0 40 IJAB CC[C@H](C)Nc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 1097643 LJXXHABBIKZHFO-VIFPVBQESA-N 425.333 4.665 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC(C)(C)C)cc1 1214103 ITSQEGMXFVOJJW-UHFFFAOYSA-N 436.577 4.919 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(N)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 1222995 FCKJCWHBLPEOOZ-UHFFFAOYSA-N 437.521 4.547 0 40 IJAB O=C(CCc1ccccc1)N(Cc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359821 NNWVWGGIMUSHPZ-UHFFFAOYSA-N 431.923 4.738 0 40 IJAB Cc1nc(C)c(C(=O)N(c2cccnc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)s1 1365076 AFMUROVYJBZYPY-JOCHJYFZSA-N 448.592 4.992 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1Cl 1393947 JDTRBTNTUZOUGK-UHFFFAOYSA-N 436.316 4.794 0 40 IJAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2nc3c(cc2c1=O)CCCC3 2220230 HWXQYFVQQKAJIY-UHFFFAOYSA-N 444.560 4.574 0 40 IJAB Cn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccccc1 2619003 UBEQXABPBKVCJZ-UHFFFAOYSA-N 446.580 4.696 0 40 IJAB CCN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)c1cccc2ccccc12 3246881 YSJRXQOCJOYDLV-UHFFFAOYSA-N 442.471 4.895 0 40 IJAB Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)o1 3307724 UNILTZLNMHJAKZ-HNNXBMFYSA-N 444.443 4.716 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1 8612311 SBAYTOFLYYSGFK-UHFFFAOYSA-N 441.553 4.577 0 40 IJAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)c1 8851143 MZXNOZDMZBUDMK-UHFFFAOYSA-N 445.541 4.511 0 40 IJAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)N(CCC(C)C)C(=O)C(C)(C)CO2 8959996 HDUJTCWNXIUENP-UHFFFAOYSA-N 440.540 4.510 0 40 IJAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2Cl)CC1 9192620 ZBHDMFOXJBJJNV-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cccc(F)c3)c2c1 9225196 ULZATUSUAIXQKV-UHFFFAOYSA-N 445.494 4.708 0 40 IJAB CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1 9300570 JQXITLAJDKAKPG-SFHVURJKSA-N 433.455 4.869 0 40 IJAB O=C1S/C(=C\c2cccc(Cl)c2)C(=O)N1CC(=O)N1CCCC[C@@H]1c1cccnc1 9348816 DVBUNZWJNIQWJF-GEBKJHSDSA-N 441.940 4.525 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)c1 9364408 COWNBMLUSHDIAO-UHFFFAOYSA-N 448.573 4.912 0 40 IJAB COc1ccc([C@]2(C)NC(=O)N(CCSc3cc(Cl)ccc3Cl)C2=O)cc1 9513263 KTJGHIKHMYUMOU-IBGZPJMESA-N 425.337 4.561 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2C(F)(F)F)NC(=O)N1 9580987 TWEMFVPCFMZRGM-MRXNPFEDSA-N 443.347 4.991 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc2c1=O 9632400 DIUYBRUDLMQPKK-UHFFFAOYSA-N 441.512 4.851 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N[C@H]1CCOc2ccccc21 9767431 NRQZQMLZVIHCGJ-QFIPXVFZSA-N 425.488 4.802 0 40 IJAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(C)c3)n2)cc1Cl 9784728 IODGXOSKIIKYHW-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(Cl)ccc(Cl)c2s1 10218372 OUAMQZOMGSFBGL-UHFFFAOYSA-N 429.350 4.796 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)C(C)C)c3)n2)cc1C 10253396 ZUPPMKNTEPGCQG-UHFFFAOYSA-N 430.551 4.562 0 40 IJAB Cc1c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 11865575 XBUMOFKGXUPCKO-OAQYLSRUSA-N 447.487 4.673 0 40 IJAB biogenic CC(=O)Nc1ccc(SCC(=O)NCCc2ccc(-c3csc(C)n3)s2)cc1 12396408 IFMAPVCTXFYRMC-UHFFFAOYSA-N 431.608 4.589 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccccc1N1CCCC1 12595184 HYTYNAVECFGIMN-UHFFFAOYSA-N 437.544 4.750 0 40 IJAB COc1ccc([C@@H](NC(=O)CSc2nc3ccc(OC)cc3[nH]2)c2ccccc2)cc1 12603819 VMNSUIQRGMSONS-QHCPKHFHSA-N 433.533 4.578 0 40 IJAB Cc1nnc(SCC(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)n1-c1ccccc1 12638288 ZJBFSFHEDYTUPJ-UHFFFAOYSA-N 448.523 4.916 0 40 IJAB CCn1ccnc1SCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12646326 LVQUYQGDBHWWRY-UHFFFAOYSA-N 448.470 4.905 0 40 IJAB CC(C)n1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CCC3 12760321 DEYOTINVZKJZQI-LJQANCHMSA-N 439.606 4.640 0 40 IJAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccccc1CSc1nc2ccccc2o1 13016402 BGJYYEQCXABCDN-QGZVFWFLSA-N 432.501 4.690 0 40 IJAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc(-c4cccnc4)o3)n2)cc1 14125620 CYUPMRPLTYNCIM-ZDUSSCGKSA-N 437.550 4.937 0 40 IJAB CN(Cc1cscn1)Cc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O 15066824 CPCBIIWDILVWJJ-UHFFFAOYSA-N 439.968 4.822 0 40 IJAB Cc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2CCN2CCOCC2)cc1 15277268 IHNHOHLGNZWDNB-RWEWTDSWSA-N 445.535 4.691 0 40 IJAB CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 16031379 MTJZDILDVUINMG-DNQXCXABSA-N 429.564 4.628 0 40 IJAB biogenic Cn1ccnc1[C@@H](NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1 16262238 LWCUIVYQRREXMF-SFHVURJKSA-N 428.970 4.681 0 40 IJAB Cc1ccc(-c2cccc(C[C@@]3(C(=O)NC(C)C)CCN(C(=O)c4cccnc4)C3)c2)cc1 19212597 LWXXUIUGUSPPLD-NDEPHWFRSA-N 441.575 4.657 0 40 IJAB CC(=O)N1CCC[C@@H](NCc2ccc(OCc3ccccn3)cc2)[C@@H]1c1ccc(C)s1 19217329 ADFMJUTVRMAXRD-ILBGXUMGSA-N 435.593 4.872 0 40 IJAB Cc1cccc(-c2ccccc2C[C@@]2(C(=O)NC(C)C)CCN(C(=O)c3ccccn3)C2)c1 19235510 QGLMKYRCUCFFFZ-NDEPHWFRSA-N 441.575 4.657 0 40 IJAB COc1ccc([C@@H]2CN(Cc3ccccc3)[C@H]3CCN(C(=O)c4cccnc4C)C[C@H]32)cc1 19582925 LADGIMVUGIYIAL-QKDODKLFSA-N 441.575 4.529 0 40 IJAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20105007 ZBJUBIZSFLJOJT-IBGZPJMESA-N 444.597 4.781 0 40 IJAB O=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl 20218961 IOARIYKAASODPP-UHFFFAOYSA-N 437.636 4.883 0 40 IJAB CC(C)Oc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)cc1 22399148 WADJYOLDKNZBNK-UHFFFAOYSA-N 448.541 4.508 0 40 IJAB Cc1nc(CSc2ccc(C(=O)OCC(=O)N(C)Cc3ccsc3)cc2)cs1 22613902 DNJGDNLEXFRBFP-UHFFFAOYSA-N 432.592 4.621 0 40 IJAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCO[C@H](c3ccccc3)C2)c1 27907690 DOZJNXKLASGCGH-VWLOTQADSA-N 439.515 4.762 0 40 IJAB COc1cc(/C=C/C(=O)N(C)Cc2sccc2C)ccc1OCc1c(C)noc1C 32716708 ITWROQXMNQSKRO-VQHVLOKHSA-N 426.538 4.921 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1cc(Cl)c(Cl)cc1Cl 33438146 QKRZLBRUGTYKDO-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(C)c2C)cc(I)c1OC 33767828 HDSLOBQDVPLXOI-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB COc1cc(-c2nc3cnccn3c2Nc2ccc(C)c(Br)c2)ccc1O 35616345 CTGVOYOOSNBFEL-UHFFFAOYSA-N 425.286 4.925 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCc2sccc2[C@H]1c1cccs1 36425584 FFWUSBLZMVKOIN-WNSKOXEYSA-N 437.590 4.521 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 38140884 ORXKASWXOVPKDV-BEGFSOLQSA-N 430.629 4.685 0 40 IJAB biogenic Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 38752822 YRYVLOWIAFAJCU-KRWDZBQOSA-N 434.989 4.704 0 40 IJAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3ccc4c(c3)OCO4)o2)cc1 39844651 JOMLUOKHEGBSSE-UHFFFAOYSA-N 448.500 4.824 0 40 IJAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)c1 59843169 JKOVSEXOPGKYNQ-UHFFFAOYSA-N 427.309 4.606 0 40 IJAB O=C(NCc1cccc(Br)c1)c1cn[nH]c1-c1cccc(Br)c1 72329061 URGDLGIFFGJTCU-UHFFFAOYSA-N 435.119 4.532 0 40 IJAB COc1ccc2c(CN3CCC[C@@H](c4cc(-c5cnn(C)c5)cc(C)n4)C3)cn(C)c2c1 72353750 QJROZOXZIFVQCC-LJQANCHMSA-N 429.568 4.670 0 40 IJAB CCc1nc2ccccc2n1CC(=O)N1CCC[C@@H]1c1cc(Nc2nccs2)cc(C)n1 72372572 NSPVQOZASHREBY-OAQYLSRUSA-N 446.580 4.866 0 40 IJAB Cc1ncsc1C(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 72377140 AOVISLPMOVXIQA-INIZCTEOSA-N 447.486 4.877 0 40 IJAB CN(Cc1ccccn1)C(=O)c1ccc2onc(-c3csc(-c4cccnc4)n3)c2c1 96154408 ATPQXRMXTMUKSY-UHFFFAOYSA-N 427.489 4.681 0 40 IJAB COc1cccc(-n2cc(-c3nc(-c4ccccc4OC)no3)c3ccccc3c2=O)c1 96324271 DJMJPPTYUQYJEL-UHFFFAOYSA-N 425.444 4.725 0 40 IJAB C[C@@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1 100638839 JTNXADANTWLGDK-QRXMYIDTSA-N 430.475 4.631 0 40 IJAB C[C@@H]1[C@@H](NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CCC[C@H]1C 102399889 WTLMTPUQLRATSR-GUXCAODWSA-N 439.556 4.558 0 40 IJAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 102773506 FGIYHNXMIJHZJO-CHQSNSNVSA-N 440.568 4.814 0 40 IJAB CC(=O)OC[C@@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@H](COC(=O)C(C)C)C3 169645737 YXAGJAFSQKHJEB-PKCHZSKFSA-N 448.600 4.843 0 40 IJAB biogenic,in-vitro CCOc1ccc(CCC(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1OCC 219279730 ZCMIVIUKIQGMJA-FQEVSTJZSA-N 427.541 4.844 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 222624784 AXKXFUYAJYYEKL-HTAPYJJXSA-N 432.967 4.786 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223753140 OAWYXSKUNGQDDZ-GOSISDBHSA-N 428.573 4.535 0 40 IJAB CCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223804037 WCKVMCBXKRBYAN-UTKZUKDTSA-N 445.401 4.714 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 223891082 BUHIGWBPCZDHLV-RPWUZVMVSA-N 443.576 4.768 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c2)c1 224007458 PVWRUWYPFDTIKS-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224070657 KSBYGUZWXGDFHK-FQEVSTJZSA-N 436.596 4.666 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224097087 HYTYUKGSCRSAPO-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(CSc3ccc(Cl)cc3)c2)CC1 224390486 GUMFJFRWTSBRKC-UHFFFAOYSA-N 448.972 4.555 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224421551 KNXGZVQYCORPPQ-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB CC(C)c1ccc(OCC(=O)NCc2ccccc2CN2CCCC2)c(Br)c1 224781948 OCGRHFUTAWLQNE-UHFFFAOYSA-N 445.401 4.864 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1Cl 224955386 NDBLSWCLSZJCGL-LEWJYISDSA-N 426.973 4.876 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 225169110 CKQWAOKXEAUUCB-IBGZPJMESA-N 430.589 4.701 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225234776 QPUAYTJACTUXBX-OALUTQOASA-N 436.527 4.690 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)c1 225692322 GDQBTLNISQCDMN-IBGZPJMESA-N 430.589 4.557 0 40 IJAB CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1cn(C)c3ccccc13)C[C@H]2c1ccccc1 257308133 TVOCTMFWTWBPBN-RBJSKKJNSA-N 443.591 4.825 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cn3c(C)cccc3n2)o1 257322512 WGGSFTSSSCNFCE-NRFANRHFSA-N 430.508 4.598 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408645613 VBDYJKIZRIGNMN-HXUWFJFHSA-N 430.504 4.788 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCc2ccc(OC)cc2)cc1 408675331 HPFBJFBPUPEXPL-UHFFFAOYSA-N 442.515 4.555 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)CCc3ccccc3)c2)CC1 408700428 FUXYDLPSKMBBND-GOSISDBHSA-N 449.016 4.512 0 40 IJAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Cl)c3ccccc32)cc1 408918923 QRFJBTGBRQWUOX-VUUXHMSQSA-N 427.887 4.636 0 40 IJAB COC(=O)CCC(=O)COc1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 579411635 ULTPJRKSZZEZIX-UHFFFAOYSA-N 443.805 4.512 0 40 IJAB CCN1CCCCCCN(C(=O)c2cccnc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581804 AVAKAXVVOUWYPD-NOZRDPDXSA-N 449.595 4.950 0 40 IJAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(Cc3ccccn3)CC2)C1=O 643589094 NHGPQCCRYONHTD-UHFFFAOYSA-N 435.612 4.706 0 40 IJAB CC(C)n1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n1 684682436 NOOZTWXOWNJTHY-UHFFFAOYSA-N 440.344 4.990 0 40 IJAB O=C(COC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc2ccccc2c1 644509 WTIBWLHIHKZIOW-UHFFFAOYSA-N 437.245 4.748 0 40 IJAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)n1 853363 CUFGWUVDERSQIP-UHFFFAOYSA-N 437.550 4.761 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 931460 UJMMLAILCZGMDI-QFIPXVFZSA-N 435.593 4.831 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)c(C)c1 1353383 DBHVBMUOEKVORV-UHFFFAOYSA-N 441.560 4.835 0 40 IJAB CC(C)(C)c1ccc(COC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 1398506 QFVCUINXKNQLKW-UHFFFAOYSA-N 443.487 4.512 0 40 IJAB CC(C)(C)NC(=O)CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1 2379907 ASIIWSMEYCFEIB-UHFFFAOYSA-N 445.386 4.704 0 40 IJAB COc1ccc(-c2ccnc(SCc3nc4c5c(C)c(C)sc5ncn4n3)n2)cc1 2790176 NDHSWRHRRKZZHG-UHFFFAOYSA-N 434.550 4.714 0 40 IJAB COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCCC(=O)O)cc1 6157307 PMJRIKIYEHPHGV-UHFFFAOYSA-N 435.505 4.575 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1 8843777 KLHOJVULPNUIJU-UHFFFAOYSA-N 449.484 4.959 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 8862118 XQNNXHYNWFZCRA-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 9060367 KUTQGWOWJYFMIS-HSZRJFAPSA-N 426.476 4.678 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc3ccccc3o1)n2CC 9477233 FMOVOKVXZJZLHK-UHFFFAOYSA-N 444.582 4.520 0 40 IJAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccccc2)cc1OC 9518445 BSGCELRHSMJVMU-UHFFFAOYSA-N 430.460 4.884 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)COCc3nc4ccccc4s3)cc2)cc1 9576138 MFLWTEXMVDTIOL-UHFFFAOYSA-N 447.516 4.713 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2oc3ccc(F)cc3c2C)c1C 9591411 QUYTWGPTUBKWKP-LJQANCHMSA-N 438.499 4.757 0 40 IJAB CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(Cl)ccc1OC 9646533 SILZXTWEMRUIKW-UHFFFAOYSA-N 443.905 4.680 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Cl)n1-n1cccc1)Nc1ccc(F)cc1 9707894 XFZVUYJYVCDZGJ-UHFFFAOYSA-N 427.892 4.581 0 40 IJAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(N2CCCC2)cc1 9835591 UFGWPFZLTPYXTR-UHFFFAOYSA-N 448.523 4.503 0 40 IJAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)S(=O)(=O)c1ccc2c(c1)CCCC2 10624227 OENRNMGIZILCCE-UHFFFAOYSA-N 445.972 4.868 0 40 IJAB Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1C 10945869 VBIBSLZWYAUMMB-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB CCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCC(Cc3ccccc3)CC2)o1 11027611 BFBRIEAYSLXDJE-UHFFFAOYSA-N 428.536 4.735 0 40 IJAB Cc1ccc2nc(-c3ccccc3)c(CSc3nnc(Cc4ccccc4F)n3N)n2c1 11168883 MHLAVUVHCOHZRI-UHFFFAOYSA-N 444.539 4.637 0 40 IJAB COc1ccc2c(C(F)(F)F)cc(SCC(=O)Nc3ccc(C(=O)O)cc3)nc2c1 12139524 XFNHMQFXLSYKOZ-UHFFFAOYSA-N 436.411 4.691 0 40 IJAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(C)C)C[C@@H](c3ccc(F)cc3)N12 12603041 XZHYNTRQAADRHP-IMNFJDCFSA-N 435.543 4.650 0 40 IJAB biogenic,in-vitro COc1ccc([C@H](NC(=O)Cn2cnc3cc(-c4ccccc4)sc3c2=O)C(C)C)cc1 12798899 PEPVDWXDSUAAGX-HSZRJFAPSA-N 447.560 4.647 0 40 IJAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@H](c1cccs1)N(C)C 13102197 SFWAIMBRWMWFAR-JOCHJYFZSA-N 430.577 4.942 0 40 IJAB COc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1OC 13995369 VYIHTMPRRUSOMW-XCLFUZPHSA-N 427.501 4.500 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1F 16003117 XPSFDVJMWOBCSR-UHFFFAOYSA-N 444.478 4.681 0 40 IJAB CCOP(=O)(OCC)c1nc(Cc2ccc(OC)cc2)oc1NCc1ccccc1 16752179 BLGBZMRCMOITBV-UHFFFAOYSA-N 430.441 4.778 0 40 IJAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccc(F)cc1 17191644 YKDOOJVNCLFRRK-UHFFFAOYSA-N 434.496 4.596 0 40 IJAB O=C(N[C@@H](c1ccccn1)C1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccc(F)c1 19400809 QGPSDQPPSKYWBU-XMMPIXPASA-N 439.481 4.882 0 40 IJAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)C2)n1 19695089 KRWJFJNKZUKURY-INIZCTEOSA-N 447.489 4.599 0 40 IJAB Cc1cc(NC(=O)c2ccccc2I)ccc1-c1ccc(CO)o1 20137897 UUFVPQGJFHXXFD-UHFFFAOYSA-N 433.245 4.604 0 40 IJAB CCN(CC)[C@@H](CNC(=O)c1cc(=O)c2cc(C)cc(C)c2o1)c1ccccc1Cl 28289026 VLZKSTRMQGXIIP-FQEVSTJZSA-N 426.944 4.876 0 40 IJAB O=C(Nc1cccnc1)c1nc(SCc2ccc(Cl)cc2)ncc1Br 28291967 AGAQMHYTLWOHRM-UHFFFAOYSA-N 435.734 4.832 0 40 IJAB CCOc1cc2c(cc1NC(=O)CCn1c(-c3ccc(C)cc3)n[nH]c1=S)O[C@H](C)C2 29129465 KFWPAEGFCODWRT-OAHLLOKOSA-N 438.553 4.667 0 40 IJAB CCc1cc2c(=O)n(Cc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)cnc2s1 31757382 IVCZZNKFDDAVBV-UHFFFAOYSA-N 442.544 4.930 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1)C(c1ccc(F)cc1)=N2 35372524 VDNHAZXQJJVNMU-UHFFFAOYSA-N 438.572 4.519 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)Nc4cc(C)n(C(C)C)n4)c23)c1C 36619004 IHDKCYGSBBNWFW-UHFFFAOYSA-N 433.516 4.630 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)CSc3nccn3-c3cccc(F)c3)s2)cs1 39996886 WJSAFLQVSKRQTM-UHFFFAOYSA-N 444.582 4.913 0 40 IJAB COc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3C)cc1OCc1ccc(F)cc1 49546198 FCUZIDUYWFRQHJ-NRFANRHFSA-N 427.501 4.879 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCCNC(=O)c1ccco1 57566600 KMAGXRXFXCSCFE-UHFFFAOYSA-N 440.521 4.642 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCc1ccccc1Cl)C(=O)OC2 62001666 HZXJCKIDBXPNGC-RIYZIHGNSA-N 443.927 4.618 0 40 IJAB biogenic COc1ccc(OC)c(NC(=O)CSc2ncnc3c(-c4cccc(F)c4)c[nH]c23)c1 71328165 VBRCLGNYZTUJTN-UHFFFAOYSA-N 438.484 4.512 0 40 IJAB O=c1c2sccc2nc(SCc2ccccn2)n1-c1ccc(Br)cc1 71768726 HHOBUCUZOMSPMY-UHFFFAOYSA-N 430.352 4.897 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(Cc4cccc5cccnc45)C3)cc(C(F)(F)F)n2n1 72340876 AQYACIRDNWGLNP-QGZVFWFLSA-N 425.458 4.984 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(NC(C)=O)cc1)[C@@H]3c1cccnc1 72341997 ZHHDSRNSTGAMIO-AREMUKBSSA-N 426.520 4.678 0 40 IJAB CCn1c(CNC(=O)c2sc3ccccc3c2[C@H]2CCN(C(C)=O)C2)nc2ccccc21 72352603 HDBQXODTGSAZFN-KRWDZBQOSA-N 446.576 4.537 0 40 IJAB Cc1cc(C)n([C@H](C)CC(=O)N2CCC(c3onc4c3C[C@H](C(C)(C)C)CC4)CC2)n1 72392423 NRQLKCGRASBNFM-UYAOXDASSA-N 426.605 4.996 0 40 IJAB CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CN(C(=O)c3ncoc3-c3ccccc3Cl)C[C@@H]21 96010146 RUXMDDWLXWICLG-QILLFSRXSA-N 445.947 4.760 0 40 IJAB CC(C)(C)c1ccc(COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1 100390756 DMDBBDWBDWNMJW-ZZTDLJEGSA-N 429.516 4.653 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)ccc1Cl 102255845 OQAPGMIAKKQOJE-HRCADAONSA-N 448.972 4.914 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2cccc3cccc1c23 219462947 WYPQKNHBSDBVBR-UHFFFAOYSA-N 429.520 4.749 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 222398822 SRORFRPGPZYKMZ-XMMPIXPASA-N 432.564 4.859 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 222599494 OFOLDJZQCSYFOW-WIOPSUGQSA-N 438.612 4.919 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C 222775700 ZSQJULJKQIMWKA-OAHLLOKOSA-N 437.367 4.659 0 40 IJAB COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1C(C)C 223149005 GQYLVQLIRMXQSZ-UHFFFAOYSA-N 449.960 4.651 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2C(C)C)cc1OC 223163232 LIVSORLKTKHURD-QNGOZBTKSA-N 434.492 4.830 0 40 IJAB O=C(NCCSCc1ccc(Cl)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 223511207 WFNMWDCNHNOGHN-QNGOZBTKSA-N 440.952 4.754 0 40 IJAB Cc1ccccc1CN(C(=O)CCSCc1ccccc1)[C@@H](C)C(=O)NCC(C)C 224134455 LYLXAFMYQSNZJZ-NRFANRHFSA-N 426.626 4.808 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)(C)C)[C@H](C)C(=O)NCC(C)C 224141067 OSDJWQNFWYEXMV-OAQYLSRUSA-N 438.612 4.861 0 40 IJAB CN(c1ccc(C(=O)NCc2ccc(C(C)(C)C)cc2)cc1)S(=O)(=O)c1cccs1 224494579 RRJRVCKLNTUPCS-UHFFFAOYSA-N 442.606 4.801 0 40 IJAB Cc1ccc(C)n1-n1c(CCCN2CCCC[C@@H]2C)nnc1CCCN1CCCC[C@@H]1C 225152828 NGXXJAIUSAFSLE-VXKWHMMOSA-N 440.680 4.622 0 40 IJAB CCc1ccc(OCC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c(Br)c1 225536944 IBBYSADBJQTWNZ-UHFFFAOYSA-N 448.342 4.556 0 40 IJAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(C)c1 225582399 KHJYBVWPDVGNBX-UHFFFAOYSA-N 432.923 4.815 0 40 IJAB O=C(N1CCC[C@H](c2n[nH]cc2-c2ccc(F)cc2)C1)C1(Cc2ccccc2)CCOCC1 257270190 MTCNWKNWKVRMRG-QFIPXVFZSA-N 447.554 4.961 0 40 IJAB CCOc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1 408615703 CJRURAZQGYIFTH-UHFFFAOYSA-N 444.597 4.510 0 40 IJAB Cc1cc(-c2noc(-c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)n2)cc2nc[nH]c12 547144916 QJUICRCCUVEHDD-NRFANRHFSA-N 437.459 4.531 0 40 IJAB O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21 566360064 GRSJSCCMZCQEDP-RBZQAINGSA-N 441.575 4.952 0 40 IJAB Cc1nn(CCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)c(C)c1-c1ccsc1 575612908 PVHQZRROUFMYMZ-UHFFFAOYSA-N 429.545 4.889 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)cc1 643565259 VTJYZPZDUJWQIK-UHFFFAOYSA-N 448.607 4.871 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)c1C 649284 SEIHHYCAQANLKV-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(OC)cc3)cc12 1463694 PPVWEWOLFGUFCY-UHFFFAOYSA-N 433.254 4.908 0 40 IJAB biogenic CC(C)(C)SCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 2459049 RMNBBQKTJZRLMC-QFIPXVFZSA-N 428.623 4.722 0 40 IJAB COc1ccc(CCNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 2651687 WPBXPDKROTXKRS-QHCPKHFHSA-N 436.939 4.569 0 40 IJAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3435721 CJSCALVJSACJKA-UHFFFAOYSA-N 448.850 4.791 0 40 IJAB CCCCCCOc1ccc(-c2nc3s/c(=C\C=C\c4ccccc4)c(=O)n3n2)cc1 3649178 OJCWMOXLFSMRIM-IKVHAALSSA-N 431.561 4.990 0 40 IJAB O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6147156 SMTAAWSFWQIPFX-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1)C(=O)O 8627794 CZMPYTSSFVPFPE-HXUWFJFHSA-N 442.378 4.886 0 40 IJAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c5c(oc4cc3oc2=O)CCCC5)cc1 8791700 UHNRCKUNXPNJLY-UHFFFAOYSA-N 431.488 4.594 0 40 IJAB biogenic COc1ccccc1OCCOc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 9434589 HHQWEWAJPVSDCO-UHFFFAOYSA-N 448.544 4.997 0 40 IJAB CCOCCCNc1nc(Nc2ccc(OCC)cc2)c2cnn(-c3ccccc3)c2n1 9573584 NWYGJMWAZPRJAD-UHFFFAOYSA-N 432.528 4.796 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 9886185 QMPVGHJAGPTTNH-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1 10325552 JPOGFOMVLPEHFW-CQSZACIVSA-N 444.915 4.871 0 40 IJAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 10449487 KGUYFAYATLVPCW-UHFFFAOYSA-N 440.952 4.515 0 40 IJAB Cc1oc(-c2ccccc2)nc1COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C 12263459 CSPNRXUHMJFHAE-FQEVSTJZSA-N 426.900 4.801 0 40 IJAB CCN(CC)c1ccc(NC(=O)CCCn2nc(-c3ccc(C)cc3)ccc2=O)c(C)c1 12441149 VSLJSODMCIVJJY-UHFFFAOYSA-N 432.568 4.792 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 12507907 UKSVLFFYMQIEKI-OBGWFSINSA-N 438.574 4.621 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cs2)cc1 12783426 DSFSYEJKTCLDBZ-OAQYLSRUSA-N 449.576 4.741 0 40 IJAB C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1cccc(Cl)c1 12894146 JJGFLSVWYACXRE-AWEZNQCLSA-N 428.989 4.839 0 40 IJAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12977735 JQZBKRLCGCQMMR-NAVXVDNBSA-N 431.374 4.595 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1 12993936 GIIHPLMMNKAOES-QHHAFSJGSA-N 447.318 4.613 0 40 IJAB Cc1cc(-c2csc(CC(=O)N3CCOCC3)n2)c(C)n1CCc1ccc(Cl)cc1 13121385 JCDXAZCEWPICGX-UHFFFAOYSA-N 444.000 4.526 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4cccnc4)nc13)O2 13557620 ZUQZCZCEJVBRKY-FQEVSTJZSA-N 447.458 4.559 0 40 IJAB CC1(C)Cc2c(cnn2Cc2cccc(Cl)c2)[C@H](NC(=O)c2ccc3c(c2)OCO3)C1 13992455 SHMLVFBMKHVFEY-LJQANCHMSA-N 437.927 4.757 0 40 IJAB CN(C)C1(CNC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)CCCCC1 14141486 XELKQFPNKCJEEK-UHFFFAOYSA-N 443.588 4.551 0 40 IJAB Cn1c(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)nnc1-c1ccccc1 14184896 RROVXEQCQXDUKP-NRFANRHFSA-N 442.544 4.741 0 40 IJAB Fc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)cc3Cl)c2C(F)(F)F)cc1 16429854 KYUUUAJFQYPYOD-UHFFFAOYSA-N 443.191 4.980 0 40 IJAB Cc1c(O)ccc2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc12 19370066 AXSCJLSEXYZRQP-UHFFFAOYSA-N 440.543 4.714 0 40 IJAB biogenic COc1ccc(CN(Cc2cnc(SC)nc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1 19554840 VQTDSLLWZVVMEF-XZOQPEGZSA-N 439.556 4.531 0 40 IJAB CCOc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 19946875 HGNWWEAOCZXMMF-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20106753 DQLUWVAYLHAIKU-GOSISDBHSA-N 442.968 4.721 0 40 IJAB CCOc1cc(CN(C(=O)c2cccc(N3CCCC3=O)c2)C2CC2)ccc1OC(F)F 24311080 ASWHUWOMYPVZJN-UHFFFAOYSA-N 444.478 4.618 0 40 IJAB Cc1nc(-c2ccsc2)sc1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2CCCO2)c1C 25836899 ZMYMPACNQDRPPW-KRWDZBQOSA-N 444.578 4.817 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 30955416 YGQZGERLVNJQCZ-UHFFFAOYSA-N 431.323 4.894 0 40 IJAB CC(C)c1ccc(-c2nc(CSCC(=O)Nc3ccc(C(N)=O)cc3)cs2)cc1 31414308 DNMRXPRHSOVMSE-UHFFFAOYSA-N 425.579 4.904 0 40 IJAB Cc1[nH]c2ccc(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cc2c1C 32882720 IJFVIRRHMPIHTB-UHFFFAOYSA-N 436.515 4.864 0 40 IJAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 33793948 JOOCRHGIZPMEDI-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1 35598367 VMYAXUCSYULMHG-UHFFFAOYSA-N 439.515 4.903 0 40 IJAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N(C)C3CCCCC3)cc2c1 57589536 XKMNRCLARMSCET-QFIPXVFZSA-N 436.604 4.576 0 40 IJAB CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN1CCN(c2ccc(Cl)cc2)CC1 61992869 NYTKWYJBHXSECR-SWXWDQRWSA-N 429.004 4.920 0 40 IJAB biogenic CC(C)(C)c1nc(CN2CCC3(CC2)C[C@H]3c2nc(-c3cccc(Cl)c3)no2)no1 69848090 PYAVNUGTNYSREC-INIZCTEOSA-N 427.936 4.840 0 40 IJAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)no1 69969044 AWNPAZHYQGBODU-HNNXBMFYSA-N 448.564 4.590 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2cccc3ncccc23)C1 72344828 MJKUNXBLIMOEJH-QFIPXVFZSA-N 439.563 4.610 0 40 IJAB COCc1cc(CN2CCC(c3ccc(Nc4cnccn4)cn3)CC2)ccc1OC(C)C 72374343 DIAMTKWPQKJEET-UHFFFAOYSA-N 447.583 4.928 0 40 IJAB Cc1cc(C)n(C[C@H](C)C(=O)N2CCC(c3onc4c3C[C@H](C(C)(C)C)CC4)CC2)n1 72392417 XAOGLSNNONOGPS-OXJNMPFZSA-N 426.605 4.681 0 40 IJAB CCN1CC[C@@]2(C(=O)Nc3ccccc3)CCN(C(=O)Nc3cccc(Cl)c3)CC[C@@H]12 96145310 JFQXHBBCHALIOG-ZJSXRUAMSA-N 440.975 4.687 0 40 IJAB O=C(NCCc1cccnc1)c1cc2ccc(-c3ccc(F)cc3)cn2c1-c1cocn1 96155490 KUWCYQSELAFQQJ-UHFFFAOYSA-N 426.451 4.768 0 40 IJAB CC(=O)Nc1ccc(C(=O)NC[C@H]2CC[C@H](c3c(C(N)=O)sc4ccccc43)CC2)cc1 100657978 BRJPJEXODCJJPN-CALCHBBNSA-N 449.576 4.662 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC[C@H]1CC[C@H](c2nn(C)cc2-c2ccncc2)CC1 100744869 IOWVEWJTVVWPCI-MAEOIBBWSA-N 438.959 4.848 0 40 IJAB Cc1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1 102834394 CGGNAHKRVUECAY-AJHHTPGJSA-N 429.362 4.592 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1 222987788 PTFSZRQOLCBUPN-NRFANRHFSA-N 434.580 4.662 0 40 IJAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 223281941 JENICTSPHPCPNX-DQEYMECFSA-N 441.604 4.560 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224273227 XWHBWBSMZDAXKQ-MRXNPFEDSA-N 440.952 4.757 0 40 IJAB CCN(c1ccc(C(=O)Nc2cccc(SC)c2)cc1)S(=O)(=O)c1ccccc1 224359099 RENZXAYGHXAQNA-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)n1-c1cccnc1 224394567 VJBHVQFEIWCTDB-DHIUTWEWSA-N 429.524 4.892 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 224552865 JAJZUIUHVBOYCS-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 224655532 QQLCWKYMKJDNKA-OAQYLSRUSA-N 430.976 4.607 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225349758 GDKNRJZTJNDPHN-OALUTQOASA-N 428.598 4.509 0 40 IJAB CCCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C(=O)OCC 225776115 RBMCNPFPIPJJEC-UHFFFAOYSA-N 443.515 4.868 0 40 IJAB CC(C)CNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 225892412 SUVSVGLPFYKTEK-UHFFFAOYSA-N 433.581 4.774 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(N)=O)CCN(C(=O)Cc4ccccc4)CC3)cc2)c1 257222569 DTUITIJTTFSIEG-UHFFFAOYSA-N 426.560 4.541 0 40 IJAB O=C(N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1)C1(c2ccccc2F)CCCC1 257234278 GSVZVAMYFOJAEZ-NRFANRHFSA-N 432.539 4.903 0 40 IJAB Cc1nc2cc(CCC(=O)N3CCO[C@H](c4cccc(-c5cccc(F)c5)n4)C3)ccc2[nH]1 257246670 IVFKLMVZSBAULK-VWLOTQADSA-N 444.510 4.605 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@@H](C1=Cc3ccccc3OC1)c1cn(C(C)C)c3cccc(c13)N2 263586614 WENQPRCQZOVNLJ-DEOSSOPVSA-N 439.515 4.850 0 40 IJAB biogenic Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3C)C2)c(C)c1 408554510 SNDACQWJIRYFBQ-SFHVURJKSA-N 434.989 4.613 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 408686542 RUEGXXAVLFIVPX-CALCHBBNSA-N 431.319 4.726 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409175056 YVZJDVUECYLSOP-LICLKQGHSA-N 435.307 4.884 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 409322547 KHVYITJRAJJAMV-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB CCN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 585105667 ANHGMWKHDKFKLF-DHIUTWEWSA-N 436.983 4.657 0 40 IJAB O=C(O)c1cnc(N2CCC[C@@H]2c2nc3ccccc3s2)nc1CCc1ccccc1 585267337 KNQMKNPAEAPLTL-HXUWFJFHSA-N 430.533 4.911 0 40 IJAB CCC(=O)Oc1c(OC)cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc1OC 647281 CVYNSCCYDAOUTN-UNOMPAQXSA-N 431.444 4.517 0 40 IJAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1 1099828 KUGFCFFAAXQDOX-RUZDIDTESA-N 435.907 4.746 0 40 IJAB COc1ccccc1/C=C/[C@]1(C(=O)NC2CCCCC2)CC(=O)N1c1ccc(Cl)cc1 1378810 LERPJNZXBLMNMB-KVACCUTFSA-N 438.955 4.986 0 40 IJAB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 2341539 GVNYENBYKZCONU-UHFFFAOYSA-N 445.885 4.878 0 40 IJAB O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)Nc1cc(Cl)c(Cl)cc1Cl 2617150 GXSIPSLGMRSJDD-UHFFFAOYSA-N 441.698 4.569 0 40 IJAB Cc1nc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)sc1C 2802891 CZOAPGHQMUIVIC-UHFFFAOYSA-N 437.285 4.644 0 40 IJAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)coc2c1C 8611915 OZXXDSKFNGKXOY-QGZVFWFLSA-N 440.565 4.794 0 40 IJAB aggregator Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)n1C[C@@H]1CCCO1 8686105 OCGOOLOLOULYMW-SFHVURJKSA-N 444.988 4.708 0 40 IJAB COc1ccc(-c2coc3cc(OCC(=O)N[C@@H](C)CCc4ccco4)ccc3c2=O)cc1 8765214 TVMXZYPPVZXGGJ-KRWDZBQOSA-N 447.487 4.578 0 40 IJAB biogenic COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3F)CC2=O)c1 8828312 FFCCTAVMSQWMDF-SFHVURJKSA-N 445.494 4.761 0 40 IJAB COc1cc(-c2cc(C(=O)O[C@H]3CCCCC3=O)c3ccccc3n2)cc(OC)c1OC 8877738 JHOYFBPHYBWUMI-NRFANRHFSA-N 435.476 4.596 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 8900592 WBXWNEHJXLPXKD-UHFFFAOYSA-N 432.505 4.820 0 40 IJAB COc1cc(C)c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1C 9147028 UFZRJDKQZVNWET-UHFFFAOYSA-N 430.533 4.930 0 40 IJAB O=C(Nc1ccccc1Cc1ccccc1)[C@H]1CN(C(=O)c2ccc(F)cc2)CCS1 9165009 KFIBNAPAHATYEA-HSZRJFAPSA-N 434.536 4.613 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)Cc3csc(NC(=O)c4ccco4)n3)n2)c1 9686250 VZTNSEYMXXVRJM-UHFFFAOYSA-N 438.534 4.910 0 40 IJAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)sc2n1 9866159 OIORDDNDQCOKOM-AWEZNQCLSA-N 432.505 4.676 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(N5CCCC5)cc4)c(=O)c23)cc1 9912536 UEJJTNARVNHVJD-UHFFFAOYSA-N 444.560 4.672 0 40 IJAB CC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1CCOC)C(=O)Nc1ccc(F)cc1 10029716 KESZCWXAXBDYGG-SFHVURJKSA-N 448.951 4.893 0 40 IJAB CCOc1cc(/C=C2\NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 12411433 CNRLMPXMXHUKKC-CHHVJCJISA-N 441.698 4.805 0 40 IJAB COc1ccc(NC(=O)[C@@H](NCc2nc3ccccc3n2C)c2ccccc2)cc1Cl 12551277 CUZYYGLWBUJFCS-QHCPKHFHSA-N 434.927 4.705 0 40 IJAB CCc1nc(CN2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2C)cs1 12642332 DLADZFXLLFYHPE-OAQYLSRUSA-N 434.565 4.678 0 40 IJAB NC(=O)Cc1ccc(C(=O)CSc2ncnc3cc(-c4ccc(F)cc4)sc23)s1 12864509 UZUQEYVFKBUTOE-UHFFFAOYSA-N 443.550 4.562 0 40 IJAB COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cc(C)ccc1C)CC[C@H](C)C3 13115867 XSXPCAHBBMDPIO-ZFWWWQNUSA-N 442.606 4.842 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1C 13117566 OQFAUFRAFLHBFR-UHFFFAOYSA-N 437.565 4.648 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC(C(=O)Nc3ccccc3)CC2)o1 13128172 GXSHHOOPBAFQLP-UHFFFAOYSA-N 443.507 4.551 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(C)c(C)c2)cc1 13149555 WFEMSKHWDQYEBJ-UHFFFAOYSA-N 429.472 4.533 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712662 KLCZXIXYMMAYNR-HNNXBMFYSA-N 435.760 4.830 0 40 IJAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2ncccn2)[C@H]1c1ccc(OC)cc1 14608102 DRNYMQYSJKQHPW-QFIPXVFZSA-N 445.548 4.704 0 40 IJAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1nc2ccccc2nc1N1CCCC1 14728806 AALJTEAQKGFQDW-UHFFFAOYSA-N 433.512 4.674 0 40 IJAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3cccs3)nc2s1 15732008 BBZVDELHTUYRQB-UHFFFAOYSA-N 442.591 4.710 0 40 IJAB O=c1/c(=C\c2ccc(OCc3ccccc3)cc2)sc2nc(/C=C/c3cccs3)nn12 16779428 UEMSCQPNYHGQHW-CNTOZLEXSA-N 443.553 4.510 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(Cl)c2)no1 16846413 ZZJKFMJVDHDCNF-UHFFFAOYSA-N 431.926 4.944 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Cl)c1ccc(F)cc1 17208943 DNHWRWZBWFYOFE-UHFFFAOYSA-N 428.876 4.967 0 40 IJAB Cn1c(CN2CCC[C@H]([C@@H](NC(=O)CC3CCCC3)c3ccccn3)C2)nc2ccccc21 19289940 NODOXBUYCGKNKP-KDYSTLNUSA-N 445.611 4.618 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)s1 19564137 MQVHZRKHZXICIW-NSHDSACASA-N 425.432 4.640 0 40 IJAB O=C(Nc1nccs1)c1cc([C@H]2CN(Cc3ccccc3)CCO2)nc2ccccc12 19759523 TZUOSWGIGBORCS-JOCHJYFZSA-N 430.533 4.517 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1C 19820254 UIDLILVZPDSNLA-DNQXCXABSA-N 439.515 4.660 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935651 KCHBBEUQMBCFGT-UHFFFAOYSA-N 440.496 4.655 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCc1ccc(Cl)cc1Cl 20085928 STIKOXAKRPSMDD-UHFFFAOYSA-N 444.336 4.669 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(C)cc(C)c3)sc2c1 20411556 GPGWBDJIXBNJDY-UHFFFAOYSA-N 441.578 4.997 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1 20633367 UCVYUCCQZWRVAO-DEOSSOPVSA-N 449.551 4.940 0 40 IJAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCc5cccc(C)c5)nc4nc3C2)cc1 20671562 UZVJDTHYTIZGOI-GOSISDBHSA-N 430.533 4.646 0 40 IJAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc2c(c1)CCC2 22037537 SUBXGHCZFFSPNP-UHFFFAOYSA-N 425.576 4.521 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CC=C(c2c[nH]c3ncccc23)CC1 22405829 UIVJAKNRMWTFDR-UHFFFAOYSA-N 441.862 4.713 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2cccc(C)c2)cc1 22430207 KGHBHOANWOAYAR-LJQANCHMSA-N 440.540 4.515 0 40 IJAB Cc1ccc2c(c1)CCCN2C(=O)C1CCN(c2ccc(-c3ccccc3C)nn2)CC1 22494130 YUKZJQMZMPWGEJ-UHFFFAOYSA-N 426.564 4.956 0 40 IJAB CC(C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608539 OVMADEMMIVBOPL-UHFFFAOYSA-N 434.989 4.644 0 40 IJAB CC[C@@H](C)N(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 24985925 QOEWITDZCMRHEL-HXUWFJFHSA-N 436.577 4.953 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCc1ncc(-c2c(F)cccc2F)o1 25277065 DEGIIIBKIVFTFM-UHFFFAOYSA-N 442.422 4.634 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 27839964 LWHQQICNECELPM-KFNAQCHYSA-N 439.305 4.985 0 40 IJAB Cc1cc(I)ccc1NC(=O)CSc1nc2ccccc2s1 32520806 QEHUFQSLKOYFRS-UHFFFAOYSA-N 440.331 4.940 0 40 IJAB CCc1noc(CSc2nc3sc(CC)c(C)c3c(=O)n2-c2cccc(OC)c2)n1 32905137 MYNMRYGELJTSEN-UHFFFAOYSA-N 442.566 4.564 0 40 IJAB COc1c2c(cc3c1[C@@H]([C@H]1c4ccccc4-c4ccc(C(C)=O)cc41)N(C)CC3)OCO2 33697574 LQTAEKCRFQHJPA-DQEYMECFSA-N 427.500 4.968 0 40 IJAB biogenic Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1C 35289123 QVGLYKKFIMPBAI-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccccn1 35312538 PXPKPWNCEYQSES-DEOSSOPVSA-N 441.556 4.843 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)N[C@@H](Cc1ccccc1)c1ccc2c(c1)OCCCO2 41125465 UOBIRCUAIRLMFE-NRFANRHFSA-N 441.524 4.558 0 40 IJAB Clc1ccccc1-n1c(Cn2cnc3ccccc32)nnc1SC[C@@H]1CCCCO1 51103448 FRYDSBDAYKYJNX-INIZCTEOSA-N 439.972 4.980 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccccc1 57486946 MGNJKALISIULDS-UHFFFAOYSA-N 428.370 4.742 0 40 IJAB C[C@H]1CN(c2ccc(NC(=O)N3CCC(c4ccc(O)cc4)CC3)cc2F)C[C@H](C)O1 65515523 AMWRHPUUTHJYOC-IRXDYDNUSA-N 427.520 4.556 0 40 IJAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)OCc3cn(-c4ccccc4)nn3)cc2)o1 69618825 URLGAMUITZDTJF-UHFFFAOYSA-N 437.459 4.650 0 40 IJAB NC(=O)c1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3Cl)nc3ccccc32)cc1 72027599 XWWVMMHAVZPQLP-UHFFFAOYSA-N 439.302 4.748 0 40 IJAB O=C(Nc1ccncc1)c1cccc(CNC(=O)c2csc(-c3ccccc3F)n2)c1 72285496 MIGUMXQVCJOXNX-UHFFFAOYSA-N 432.480 4.527 0 40 IJAB CC(C)n1ncc2c(C(=O)NCc3nc4ccc(F)cc4[nH]3)cc(-c3ccccc3)nc21 72306549 ZXYJLBCWPBEIGU-UHFFFAOYSA-N 428.471 4.625 0 40 IJAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1Cc1ccccc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 72333176 GAZWBIDUWRLVTQ-RQTOMXEWSA-N 447.922 4.970 0 40 IJAB O=C(COc1ccccc1)N1CCC[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72358680 ONKAMCSMNVOGKE-GOSISDBHSA-N 441.453 4.947 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2cc(C)ccc2C)cc1OC 108242039 ZUZOESHVPICMMF-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1 138812248 PVGMBNHCIQAWFH-UHFFFAOYSA-N 437.879 4.684 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1cccc(Cl)c1 138943583 GUCIMISMEKJROO-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220692534 CTSIMLMGNDMYHE-KRWDZBQOSA-N 445.368 4.575 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222512043 MATBBMKZOPIVBS-MGPUTAFESA-N 440.968 4.518 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 222564437 XNHKHHYVVLUSMT-QPPBQGQZSA-N 440.653 4.993 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 222779989 QDIRNRAACZEKQL-SFHVURJKSA-N 430.589 4.699 0 40 IJAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223120023 IBDXDTYYINLJEG-RUZDIDTESA-N 434.967 4.659 0 40 IJAB CC(C)C[C@H](NC(=O)[C@@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1)c1nnc2ccccn12 223237894 QTLQUXLPEDJJEU-NYVOZVTQSA-N 432.568 4.648 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223902272 XRCGEGURWUQBGW-INIZCTEOSA-N 449.378 4.848 0 40 IJAB Cc1ccc(OCCNC(=O)COc2ccc3ccccc3c2Br)c(C)c1 224256992 LOLRQOUNFVYVDA-UHFFFAOYSA-N 428.326 4.793 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 224561951 UIPSGLABCOCTIG-GOTSBHOMSA-N 430.533 4.710 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 225036968 HLHWXVHKCUKZAQ-HXUWFJFHSA-N 432.564 4.725 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 225125026 GRVCMEKZEKBWTR-XMMPIXPASA-N 432.564 4.861 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225217408 QLHUVELQOMGRDZ-QFIPXVFZSA-N 445.003 4.978 0 40 IJAB CNc1nc(-c2ccc(OC)c(NC(=O)c3cn4c5c(cccc5c3=O)C[C@H]4C)c2)cs1 226094002 PRUPUOPALUGBBF-CYBMUJFWSA-N 446.532 4.545 0 40 IJAB O=C(c1cc(Br)ccc1Cl)N1CC[C@H](Oc2cccc3cccnc23)C1 238956285 XZLJOAYOMFRBCI-HNNXBMFYSA-N 431.717 4.944 0 40 IJAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(Br)c(OC)cc3OC)N21 260753221 BUCGMKFKAJUVIQ-DPMMWBKBSA-N 448.386 4.841 0 40 IJAB CCCN1C(=O)/C(=C/c2ccc(OCc3cccc(Cl)c3)c(OCC)c2)NC1=S 409081905 QVCHPKHRCZZIOG-PDGQHHTCSA-N 430.957 4.785 0 40 IJAB Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1-c1ccc(Cl)cc1 409101181 AHASAIUHPYOEEW-UHFFFAOYSA-N 437.750 4.722 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3C)c(C)c2)cc1 409379799 ZOUBYNKUZLHFRP-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CCCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 409406705 CDZQZCUJQRPXSI-UHFFFAOYSA-N 438.549 4.591 0 40 IJAB COc1cc2cc(C)c(SCC(=O)Nc3nc4ccccc4s3)nc2cc1OC 928282 IEHXCYREHHPLTK-UHFFFAOYSA-N 425.535 4.901 0 40 IJAB COc1cc(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC 1043658 WEWRQRBNINIRDN-FQEVSTJZSA-N 430.504 4.756 0 40 IJAB biogenic CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(C(C)(C)C)cc1 2427332 NCRRXQBPNUCONM-HSZRJFAPSA-N 432.564 4.978 0 40 IJAB Cc1ccc(NC(=O)CN(C)C(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1 2616021 LEDWIJIRDWRQIC-UHFFFAOYSA-N 446.334 4.634 0 40 IJAB O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)N1CCc2ccccc21 3283826 LTOZGTYPJNMMAC-UHFFFAOYSA-N 430.529 4.812 0 40 IJAB CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 3320434 NQUHDKVMAUHVBN-QGZVFWFLSA-N 445.592 4.980 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 3323228 IWSYCRMOQYOQRM-IBGZPJMESA-N 443.576 4.559 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)N(C)c1ccccc1 3450728 LDVFFKYHOLTDDD-SFHVURJKSA-N 429.545 4.588 0 40 IJAB Cn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)NCCC2=CCCCC2)c2ccccc21 4734593 VVZIAJNDFRHRJC-AREMUKBSSA-N 427.548 4.730 0 40 IJAB CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2cccc(C(=O)O)c2)cc1 8722302 CGMYZLRBJVLGQL-QNGOZBTKSA-N 432.476 4.685 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 9097216 ALOLQKUQFQNHEP-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB CCOc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OCC 9168790 YYDDWDQFTDKEPP-UHFFFAOYSA-N 426.494 4.631 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1)S2 9239424 DPCHIFVHGDZRMS-OALUTQOASA-N 427.961 4.590 0 40 IJAB COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCc1ccccc1 9260530 DTYJNHKSPMXGNV-FYJGNVAPSA-N 432.451 4.506 0 40 IJAB COc1ccc(OC)c2c1CN(c1nc(C)nc3scc(-c4ccccc4)c13)C[C@H]2O 9548063 GNDOGVBCNWFFCO-GOSISDBHSA-N 433.533 4.738 0 40 IJAB O=C(COC(=O)c1ccccc1Br)Nc1ccc(OCc2ccccc2)cc1 9588206 QIOSTDJRMFJBMF-UHFFFAOYSA-N 440.293 4.824 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2Cl)cc1 9820492 KKPRIWMLHSNMMH-QFIPXVFZSA-N 436.987 4.769 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(Br)c2)cc1 9907593 QRDCOFRDKYRJLG-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1cc(C)c2nc(Nc3nc(CSc4nc5ccccc5o4)cc(=O)[nH]3)nc(C)c2c1 9938975 UAMGVWRNTVIXGM-UHFFFAOYSA-N 444.520 4.815 0 40 IJAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)c1 10060192 POFCSBHRNWZWKT-XMMPIXPASA-N 440.503 4.981 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(C)c(C)c2)cc1 10449514 NQHUXRRQADLNJD-UHFFFAOYSA-N 448.588 4.787 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2ccccc2C)NC(=S)N1c1ccc(F)cc1 11561328 SSLJIXQYAGCQHF-OAQYLSRUSA-N 436.512 4.779 0 40 IJAB Cc1ncccc1C(=O)N1CCC(c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)CC1 12160341 CPWWLRGGJGPHNI-UHFFFAOYSA-N 445.489 4.769 0 40 IJAB NC(=O)c1c(NC(=O)CSc2nc3cc(Cl)ccc3s2)sc2c1CCCC2 12700954 WXKPBGODWNULQE-UHFFFAOYSA-N 437.999 4.720 0 40 IJAB Cc1cccc(C)c1N(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1F 12871465 YJXISVFKIFISLP-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB CC(C)(CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCCCC1 13038509 FRFSHPJJECQWNT-QFIPXVFZSA-N 442.003 4.582 0 40 IJAB CC(=O)NCCc1ccc(-c2csc(NC(=O)Cc3coc4cc(C)ccc34)n2)s1 13109047 IRKBCRXBDKOBSY-UHFFFAOYSA-N 439.562 4.786 0 40 IJAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O 13117667 ZNUXNDFKSVXGTH-QHCPKHFHSA-N 432.867 4.510 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccccc4F)c(C)c13)CCC(C)(C)O2 13684112 DDWATETVOCOVCA-UHFFFAOYSA-N 425.456 4.534 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1Cl)c1cc(Cl)ccc1Cl 14396779 USXHNACQUSKTOP-UHFFFAOYSA-N 449.787 4.509 0 40 IJAB O=C(NC1CCCCC1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 15675940 WVSQBBVQKNSGHH-QFIPXVFZSA-N 442.523 4.755 0 40 IJAB biogenic,in-vitro CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)cc(Br)c3O)S2)cc1 16161859 GCHHTPXFTGNKLY-ODZYNRFZSA-N 439.762 4.970 0 40 IJAB Cc1nc(-c2cccnc2)sc1CCNS(=O)(=O)c1ccc(-c2ccccc2)cc1 16992283 FDFBVYDFGSMFIS-UHFFFAOYSA-N 435.574 4.702 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1 17096615 AFPSGUSOZSZUDS-UHFFFAOYSA-N 429.549 4.727 0 40 IJAB CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1 19082290 YFGIYBBEGZATNI-JLSDUUJJSA-N 435.494 4.632 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1 19134232 XDGOBDPJTWMRQR-HNNXBMFYSA-N 447.457 4.684 0 40 IJAB CCc1n[nH]c(C(=O)N2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)c1C 19520930 OTDMPUXIYHBJTJ-ZDUSSCGKSA-N 449.477 4.979 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)N[C@H]3CCCc4c3cnn4Cc3ccccc3)cc2)n1 19574674 FIWSUVCNVIOHQA-DEOSSOPVSA-N 425.536 4.541 0 40 IJAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)Cc2ccc(C)c(C)c2)c1 19689955 XIJLYJLRLAKROE-DEOSSOPVSA-N 444.579 4.741 0 40 IJAB Cc1nc2ccccn2c1CC(=O)N1CCC[C@@H](c2ccc(Cc3cccc(F)c3)cn2)C1 19690188 HVQNLXBLRFGNFX-JOCHJYFZSA-N 442.538 4.716 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC([C@H]2CCCCN(Cc3ccccc3)C2=O)CC1 19744933 IJALCLZKRDJERE-RUZDIDTESA-N 443.591 4.778 0 40 IJAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22428231 BXNOVBQYPWQOKT-FQEVSTJZSA-N 436.577 4.630 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 30941750 WLHPDKDPQRABSR-NRFANRHFSA-N 437.559 4.693 0 40 IJAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4cccc5ccccc45)CC3)n2)cc1 32809965 PBJAYTMQOUMHMN-IBGZPJMESA-N 426.520 4.717 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 33621057 WJWCFAUWPGBXFC-UHFFFAOYSA-N 437.348 4.796 0 40 IJAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc2nc(-c3ccccc3Cl)[nH]c2c1 40156327 UUSXCDWDYWFALT-UHFFFAOYSA-N 447.925 4.532 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 44947395 SITDMMJSKSQCAX-OAQYLSRUSA-N 440.952 4.948 0 40 IJAB Cc1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2cccn3c(C)nnc23)cc1 49405165 UHEABZBGAWRTMA-UHFFFAOYSA-N 434.565 4.865 0 40 IJAB CCN1c2ccccc2-c2nc(SCc3ccc(F)cc3Cl)ncc2S1(=O)=O 67260077 QVROAKVYULHROP-UHFFFAOYSA-N 435.933 4.757 0 40 IJAB C[C@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccccc1 69297757 GVGPERFTBMLVMI-WBFOAEISSA-N 428.941 4.686 0 40 IJAB CC(C)Cn1ccc2c(NC(=O)Cn3nc(-c4ccccc4Cl)ccc3=O)cccc21 71284166 UJJPZMQQNAOEHF-UHFFFAOYSA-N 434.927 4.813 0 40 IJAB O=C(Cc1ccccc1)N1CC[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72380100 WGLFXFSDSBUMCF-SFHVURJKSA-N 443.469 4.609 0 40 IJAB C[C@H]1CN(CC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)c2ccccc2NC1=O 78954042 GYQSANLJHPMZEJ-SFHVURJKSA-N 443.551 4.563 0 40 IJAB COC1CCN(c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)CC1 96382335 FQZHVMIOTDVIEZ-UHFFFAOYSA-N 429.369 4.718 0 40 IJAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cs1 96635049 JSZNKDYEGPAXOC-VCHYOVAHSA-N 441.871 4.965 0 40 IJAB COc1ccc(N2C(=O)/C(=C\NC3CCCCCCC3)c3ccccc3C2=O)cc1OC 103005164 ZOTDXHIUPSJXRG-XLNRJJMWSA-N 434.536 4.934 0 40 IJAB CCc1cccc(N(C(=O)c2cccc(N3CCCS3(=O)=O)c2)[C@@H]2C[C@H]3CC[C@H]2C3)c1 106918768 MTMPBWFVMHTGPG-MZLICYQSSA-N 438.593 4.624 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2cccc(C)c2C)cc1OC 108242043 VNEDWOKOAJMDOJ-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220706249 DGVPCCQMCXMZCG-AUUYWEPGSA-N 443.396 4.724 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)o1 222940528 FAIXMMKVUKVYJF-FCHUYYIVSA-N 435.549 4.977 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 223087454 PTKSXGVQJWAWID-OALUTQOASA-N 430.589 4.699 0 40 IJAB CC[C@@H](NC(=O)c1ccc(N(CC)S(=O)(=O)CC)cc1)c1ccc2c(c1)CCCC2 223122160 ZZKJBXXKBLBOCY-HSZRJFAPSA-N 428.598 4.623 0 40 IJAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(C)c1 224111468 UEYMWQHHAWTXSI-GOTSBHOMSA-N 447.608 4.983 0 40 IJAB CCc1ccccc1NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224329936 OLJPZXNMMCZNJB-UHFFFAOYSA-N 428.941 4.980 0 40 IJAB CCCCOCc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OC 224441309 KURUNEOPOAQWOA-UHFFFAOYSA-N 430.976 4.936 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)c1 224526130 PLDLUQFZIXZUGP-RPWUZVMVSA-N 441.560 4.761 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 224693512 GCCMLPFSKUXAST-QFIPXVFZSA-N 445.003 4.915 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225041643 RNWJMYWZKWNIFX-NHCUHLMSSA-N 426.626 4.950 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)c1 225687549 GPKQDGZVUVVAOE-LJQANCHMSA-N 428.554 4.769 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3)ccc2n1Cc1ccc(Cl)cc1 225782300 FWPBBQWFWXPHBO-UHFFFAOYSA-N 430.938 4.566 0 40 IJAB S=C(Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1)NC1CCCC1 226006493 RUDJGWHVAVJIEA-UHFFFAOYSA-N 436.629 4.606 0 40 IJAB Cc1nc(Nc2cccc([C@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)n2)sc1C 257285086 PFORFKYNZIYYII-OAQYLSRUSA-N 440.617 4.866 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3cccnc23)C1)C1(c2cccc(F)c2)CCCC1 257293010 QNULIFKPWWCUBP-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3OC)nc2-c2ccc(F)cc2)cc1 408697374 GUFXFKLKKUBVFD-UHFFFAOYSA-N 432.455 4.733 0 40 IJAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409112549 DWSKGBRZYOXPEU-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(C)=O)cc3)o2)C1=O 409210939 LSVLUFJGRDSCTN-OTGIAGGSSA-N 427.478 4.527 0 40 IJAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(N4C[C@H](C)O[C@@H](C)C4)nc3)cc2)n1 507368078 IAPHLJONKFFXEV-ROUUACIJSA-N 449.580 4.506 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)Nc3ccccc3-c3cn4c(n3)CCCC4)n[nH]2)c1 575619287 JJOKOPMWKZQRAK-UHFFFAOYSA-N 443.507 4.546 0 40 IJAB CN(Cc1ccccc1)C(=O)CN1CCCCCOc2ccccc2Oc2ncccc2C1 643576250 ZHYPOGFHXIRIQJ-UHFFFAOYSA-N 445.563 4.897 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)c(C)c1 672667 ODFGKSOJKHFFBL-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)n2ncnc2N1 940425 TUMBFMTVDLRVCK-OAQYLSRUSA-N 438.915 4.751 0 40 IJAB Fc1ccc(N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)cc1 1370825 KINHMNWDHNESQR-UHFFFAOYSA-N 425.920 4.872 0 40 IJAB CCN(CC)C(=O)Oc1ccc2c(=O)c(Oc3ccc(C(=O)OC)cc3)c(C)oc2c1 1448159 KFSNALVAMJRAMD-UHFFFAOYSA-N 425.437 4.521 0 40 IJAB biogenic CC(C)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc3ccccc23)C1=O 2102453 XIEBXVRFXOBWTA-RPLLCQBOSA-N 437.543 4.662 0 40 IJAB biogenic CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 2446769 XGYKCINDKUXXJG-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccnc1 2619345 RQTYJAFEAWTCMG-PXNSSMCTSA-N 433.581 4.773 0 40 IJAB CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H]([C@H](C)CC)C(=O)N23)cc1 2964633 KLPDAACFRMQTBG-QVKFZJNVSA-N 434.565 4.626 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(Nc2ccccc2F)s1 3315324 HNAZBOGEVONFHL-UHFFFAOYSA-N 434.518 4.517 0 40 IJAB COc1ccc(-c2cc(-c3nnc(COC(=O)[C@@H]4C[C@H]4C)o3)c3ccccc3n2)cc1OC 3387504 DMGFPNFNXGWPFK-RHSMWYFYSA-N 445.475 4.668 0 40 IJAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c(C)n1CCC1=CCCCC1 8391219 CWIVSDIOHNMUFC-NSYGIPOTSA-N 425.573 4.679 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc(-c2ccccc2)cs1 8425947 VIDCOVZHVBTXMZ-UHFFFAOYSA-N 441.512 4.978 0 40 IJAB CC(=O)C(=S)NN(c1ccccc1)c1nnc(-c2ccc(C)cc2)n1-c1ccccc1 8685064 XIXIPKPSZCZZKK-UHFFFAOYSA-N 427.533 4.802 0 40 IJAB COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@](O)(C(F)(F)F)C2)c(OC)c1 8753857 NSQQRUPFFNXVNF-HXUWFJFHSA-N 449.454 4.693 0 40 IJAB Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)CC1 8899323 OWBTXOJSTIVGIN-UHFFFAOYSA-N 439.563 4.950 0 40 IJAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCN(C(=O)c2ccco2)CC1 9095569 CUDQUWGCUKZEFU-UHFFFAOYSA-N 436.895 4.655 0 40 IJAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc1 9364055 QZQIZSRFXAXZRO-UHFFFAOYSA-N 442.566 4.700 0 40 IJAB O=c1c2ccc(-c3nnc(SCCCOc4ccccc4)o3)cc2nc2n1CCCCC2 9588807 BDDYOQOHVUAKLY-UHFFFAOYSA-N 448.548 4.734 0 40 IJAB COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OCC(N)=O)cc34)oc12 9708081 DDVQEPZKUZHUAG-UHFFFAOYSA-N 441.439 4.746 0 40 IJAB biogenic COc1cccc(-n2cnnc2SCC(=O)Nc2ccccc2Cc2ccccc2)c1 9721301 YDTAMTBPDSZSEM-UHFFFAOYSA-N 430.533 4.598 0 40 IJAB O=C(C[C@@H]1C(=O)Oc2ccccc2N1C(=O)Nc1cccc(Cl)c1)Nc1ccccc1 10384976 OVVNTJZBMLTBBC-LJQANCHMSA-N 435.867 4.695 0 40 IJAB CC(C)(C)c1ccc(O)c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 10629894 MGYCREWXCCVCBW-UHFFFAOYSA-N 430.551 4.804 0 40 IJAB CSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c1 11209942 QXIUUUBCXCFPEP-UHFFFAOYSA-N 427.595 4.895 0 40 IJAB CN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2ccc(Cl)cc2s1 12140937 ULZYUJBCMQURPU-UHFFFAOYSA-N 441.940 4.655 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)c3csc(C)c3C)C1)N2 12181692 FBCWIBOGUWAJGM-HYVNUMGLSA-N 426.508 4.710 0 40 IJAB CCOC(=O)c1sc2nc(CN(C)Cc3ccc(Cl)c(Cl)c3)nc(N)c2c1C 12555113 GABZNNMLZHEVPJ-UHFFFAOYSA-N 439.368 4.697 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCc4sccc4[C@@H]3C)c2)cc1 12584705 NHTRTMJODPDWHR-INIZCTEOSA-N 426.563 4.617 0 40 IJAB O=C(CSCc1ccc(F)cc1)Nc1ccnn1Cc1ccc(Br)cc1 12766178 HTWZWKLFBQQOCH-UHFFFAOYSA-N 434.334 4.705 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccccc1N1CCCC1=O 12911443 RLVPMBZUDJGORO-UHFFFAOYSA-N 437.721 4.555 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1 13943736 LBIHWEODLQDWSX-CPNJWEJPSA-N 436.851 4.874 0 40 IJAB Cc1ccc(CN(C)c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)o1 14141438 WZJSBFFTHSDDDU-UHFFFAOYSA-N 440.594 4.790 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)c(F)c1F 14270801 NLHNLWBGEKTJEA-UHFFFAOYSA-N 449.838 4.642 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3c(C)oc(C)c3C)ccc2C)cc1 15632122 IJRUETCBABCMQD-UHFFFAOYSA-N 428.510 4.575 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C)cc1 15746538 MGMHBWAUAKEYAO-ATLSCFEFSA-N 427.522 4.504 0 40 IJAB CC(C)(C)Nc1c(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)nc2ccc(F)cn12 19083106 WGMFHFXBXLJZOM-UHFFFAOYSA-N 426.511 4.772 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)N(C)Cc3ccccc3)nn1-c1ccccc1)C2 20716218 INWGGWNGOUWWJP-UHFFFAOYSA-N 439.515 4.733 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CN4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)cc1 22933666 OPPHGKHIUJVVHN-UHFFFAOYSA-N 444.604 4.586 0 40 IJAB C[C@@H](Sc1nc2cc(Cl)ccc2s1)C(=O)c1ccc(NS(C)(=O)=O)cc1 23221359 KSWPTQOLNKOKEF-SNVBAGLBSA-N 426.972 4.685 0 40 IJAB CC(=O)N1[C@H](c2ccc(C)cc2)SC[C@H]1C(=O)NCCc1ccc(Cl)cc1Cl 27118177 XXUVPSTZJDJBAG-FPOVZHCZSA-N 437.392 4.623 0 40 IJAB COc1ccc(N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 28579231 JYCPCURCGARWNG-UHFFFAOYSA-N 432.339 4.853 0 40 IJAB O=C(NCCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCC1)c1ccc(Cl)cc1 32678943 BLKSYIWWVDJWQE-UHFFFAOYSA-N 442.943 4.550 0 40 IJAB CC(=O)N[C@H](CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccccc1Cl 32937510 LXSKDVANVWRBDR-QGZVFWFLSA-N 435.883 4.948 0 40 IJAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]2CSCN21 35374482 BJMYFYDEORNQRJ-ANNHOSHMSA-N 440.568 4.814 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c1 35429412 GOQXWBSXGVUMFL-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)CC1 38857223 UPAZPGGOQFFSMG-LJQANCHMSA-N 426.004 4.843 0 40 IJAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cnc(-c2ccccc2)nc1 48260185 DPQJOHDKOLPIFJ-QGZVFWFLSA-N 444.438 4.604 0 40 IJAB COc1ccc(NC(=O)CSc2ncnc3c(-c4cccc(C)c4)c[nH]c23)cc1OC 71328135 BTMTUMYYSHXXTE-UHFFFAOYSA-N 434.521 4.681 0 40 IJAB O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 72330473 BDXRNJPTNZUEFA-LVXARBLLSA-N 435.518 4.672 0 40 IJAB CC1(C)C=C(CC(=O)N2CCC[C@@H](c3ccc(Nc4ccccn4)cn3)C2)CC(C)(C)N1 72353423 ONIGUSCZMLCHGU-HXUWFJFHSA-N 433.600 4.793 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccccc3F)no2)CCN(Cc2cccs2)CC1 72393939 YVDQLRYYRHLETG-UHFFFAOYSA-N 428.529 4.930 0 40 IJAB CCN1CCN(c2ccccc2NC(=O)NCCc2nc(-c3ccccc3)c(C)s2)CC1 78954261 AVMORULPGFJJMW-UHFFFAOYSA-N 449.624 4.625 0 40 IJAB O=C(Nc1cc(NC(=O)[C@H]2CCCN(CC(F)(F)F)C2)ccc1F)C1CCCCC1 95369428 IIWLLAIASFMDON-HNNXBMFYSA-N 429.458 4.557 0 40 IJAB O=C(NCCCn1ccc2ccccc21)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O 95418171 GFODCHFBAIDGQS-UHFFFAOYSA-N 437.902 4.904 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 102399887 WTLMTPUQLRATSR-GQIGUUNPSA-N 439.556 4.558 0 40 IJAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc12 103647417 RMLFKCDGCNEORG-MAEOIBBWSA-N 443.540 4.900 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 223224794 FHNICDVJUVRNAG-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 224515584 IJLGRQWSXIKASC-QGZVFWFLSA-N 435.395 4.768 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1C 224837497 XNWJXJHKAJVBRK-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 224942528 ZJSBLMUQUWYZQF-XMMPIXPASA-N 440.653 4.850 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C)cc1 225377702 FYDHVGIDPUPRRP-VWLOTQADSA-N 436.596 4.673 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225446531 QXVUGDXUVLOLNO-NHCUHLMSSA-N 438.612 4.737 0 40 IJAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CC 225564509 WYRQKMJYBYMADM-OAQYLSRUSA-N 445.401 4.715 0 40 IJAB CN(CCCc1nc(N2CCCC[C@@H]2Cc2ccccc2)ncc1C(=O)O)c1ccccc1 257284115 PBHBXVDOOKQEHI-HSZRJFAPSA-N 444.579 4.845 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCOC[C@H](Cc4cccc5occc45)C3)CCOCC2)c1 257301489 RYQQOVSZTLYQCN-JOCHJYFZSA-N 447.575 4.816 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1 408546933 HLSLEWJVIGWPRU-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB COc1cc(C(=S)N2CCN(C)CC2)cc(Cl)c1OCc1ccccc1Cl 408571994 DSYGYEWCMPHORQ-UHFFFAOYSA-N 425.381 4.504 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccc(F)c(C)c2)cc1OC 408619587 JMOMGUUTQIPNOG-UHFFFAOYSA-N 443.256 4.788 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3cccc(OC)c3)nc2-c2cccc(Cl)c2)cc1 408697973 KNSXBHPBLFDFMM-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1C 409098281 KVUGWIOSNOLQFB-UHFFFAOYSA-N 431.359 4.686 0 40 IJAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)c1 409242672 SCNHANYGXSAIKY-FYJGNVAPSA-N 449.507 4.908 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)c1 409358542 LQEHSWDDACRTFU-LICLKQGHSA-N 434.439 4.997 0 40 IJAB COC1CCC(Cc2ccnc(-c3cccc(C)c3C)c2)(C(=O)NC2CCN(C)CC2)CC1 585263087 JMCUIKQQLSONFD-UHFFFAOYSA-N 449.639 4.694 0 40 IJAB CNC(=O)c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1C 585266310 KVEGLBTUIRIFHY-QHCPKHFHSA-N 434.971 4.925 0 40 IJAB c1ccc2c(c1)OCC[C@]21C[C@@H]1c1nc(Cc2ccc(OCc3ccncc3)cc2)no1 680703506 XHKNJBJHLWZYRP-GJZUVCINSA-N 425.488 4.842 0 40 IJAB CCCc1noc2nc(-c3ccco3)cc(C(=O)N(CC)C[C@H](O)c3ccc(C)cc3)c12 1294266069 SUMHUCJDKBMOAV-NRFANRHFSA-N 433.508 4.939 0 40 IJAB O=C1C[C@@H]2CCN(C(=O)c3cccs3)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646263 GYGHJGHMKYAKEP-KBPBESRZSA-N 438.471 4.657 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc1 674604 PKEYIUNAESIYSU-OALUTQOASA-N 448.420 4.621 0 40 IJAB O=C(CSc1nnc(-c2ccccc2O)o1)N1c2ccccc2CCc2ccccc21 905436 XNDMCUNTMHMWHL-UHFFFAOYSA-N 429.501 4.998 0 40 IJAB COc1cccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2cccc(OC)c2)c1 2707353 DUFYQJXIGFIUOO-LOSJGSFVSA-N 438.487 4.855 0 40 IJAB O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 3219429 IRQZFXCPLKGRKQ-UHFFFAOYSA-N 435.907 4.752 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCCCC2)cc1OC 3220472 PPRYGGXARQIAIK-FYWRMAATSA-N 431.536 4.972 0 40 IJAB CN(CC(=O)Nc1ccc(F)c(F)c1F)c1ncnc2sc(-c3ccccc3)cc12 3380287 XFXFYNLMINTBDX-UHFFFAOYSA-N 428.439 4.851 0 40 IJAB CC(C)N(C(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(C)C 3562983 WYDWNWFYZNJOMR-UHFFFAOYSA-N 426.561 4.870 0 40 IJAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc(Cl)ccc1Cl 3586230 KRLWLTZJIUBROQ-UHFFFAOYSA-N 432.145 4.835 0 40 IJAB O=C(N[C@H](Cc1cc(F)c(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 4241927 YAHKXQSXDLBLDX-JOCHJYFZSA-N 441.405 4.638 0 40 IJAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)cc1 4786661 FWSIMTVWMPCFAI-XMMPIXPASA-N 440.503 4.981 0 40 IJAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C(c1ccccc1)c1ccccc1 8751185 YPOAPKIWPTXRLA-UHFFFAOYSA-N 442.437 4.814 0 40 IJAB CCOc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)cc1 8852912 UZQUCFBZEZNZLQ-UHFFFAOYSA-N 441.578 4.762 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 8992587 FMQQYRAJDDQIOR-INIZCTEOSA-N 431.414 4.557 0 40 IJAB O=c1c2c3c(sc2nc(SCc2cn4cccnc4n2)n1-c1ccccc1)CCCC3 9335426 XOZZZUDBGBRPDE-UHFFFAOYSA-N 445.573 4.661 0 40 IJAB CCc1ccc2c(CC(=O)Nc3nc(-c4ccc(CNC(C)=O)cc4)cs3)coc2c1 9364615 QVDVHERWNYZRKU-UHFFFAOYSA-N 433.533 4.936 0 40 IJAB COc1ccccc1[C@H]1c2ccc(O)cc2Oc2ncn3nc(Cc4ccccc4)nc3c21 9429601 UTQUKQFNLFERNB-QHCPKHFHSA-N 436.471 4.715 0 40 IJAB Cc1sc2nc(SCC(=O)N3CCCCC3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 9667020 OWMIHTBWJVPSKD-UHFFFAOYSA-N 448.013 4.822 0 40 IJAB COc1ccc(-c2csc(NC(=O)CCc3cc(OC)c(OC)c(OC)c3)n2)cc1F 9703790 NEKHNVCKCTXTFA-UHFFFAOYSA-N 446.500 4.555 0 40 IJAB CCc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1 9708872 QSEBLTSCTRVQJU-UHFFFAOYSA-N 428.899 4.550 0 40 IJAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)Cc3cccc4ccccc34)co2)n1 9829293 UMJABSLDKZXQGS-UHFFFAOYSA-N 432.501 4.640 0 40 IJAB CC(C)C(NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)C(C)C 10370481 LJZYEHNZTWNOCL-UHFFFAOYSA-N 437.005 4.717 0 40 IJAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 10373175 QBWUWVIPCGJTNL-UHFFFAOYSA-N 438.574 4.875 0 40 IJAB C[C@]12COc3c(Br)cc(Br)cc3[C@H]1c1sc(=O)[nH]c1SC2 12402616 AYCROMNCFXIXCY-LKFCYVNXSA-N 449.189 4.598 0 40 IJAB CSc1nncn1-c1cccc(NS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)c1 12525959 DMHCSDWWMIBQGS-UHFFFAOYSA-N 430.599 4.704 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](c2ccc(C(C)(C)C)cc2)C(C)C)cc1NC(C)=O 12787647 FBTQVLAJNPUTPR-QFIPXVFZSA-N 432.586 4.627 0 40 IJAB Cc1c(Nc2ccc(CNCCCN3CCCC[C@@H]3C)cc2)c(=O)n(-c2ccccc2)n1C 13113461 FWQFLYLTQNFMFC-NRFANRHFSA-N 447.627 4.582 0 40 IJAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N(Cc2ccccc2)Cc2ccco2)cc1 13511919 YETQMEADLUFZNN-HSZRJFAPSA-N 431.540 4.822 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 13751771 DPTHTPSWCWBCJF-UHFFFAOYSA-N 433.537 4.836 0 40 IJAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1 13778756 IHCWICSXMPBRIK-TUACAJSNSA-N 428.960 4.655 0 40 IJAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)Oc1ccccc1 13850138 FDOUXYXNOIASKY-CQSZACIVSA-N 446.960 4.831 0 40 IJAB CC(=O)c1ccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)cc1 14159990 PBAYKAGPNQYEBM-VMPITWQZSA-N 449.528 4.569 0 40 IJAB COc1ccc(OC)c(CN2CCC(c3noc4nc(C)cc(C(F)(F)F)c34)CC2)c1 19569115 YQQUDIHAKVLBQC-UHFFFAOYSA-N 435.446 4.947 0 40 IJAB CC(C)C[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccccc1 19933591 GOHALXINUBWFNR-LJQANCHMSA-N 443.396 4.663 0 40 IJAB Cc1ccc(CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1 20573803 NHUNKVVNMIPIJH-XMMPIXPASA-N 436.483 4.753 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 22428157 LIEXPFBIYJQFON-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)CC1 25899168 CANQSZCVZOQCHV-JOCHJYFZSA-N 436.602 4.836 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)oc2c1 27994056 HXDCYEOGBYVMPK-FQEVSTJZSA-N 426.944 4.815 0 40 IJAB Cc1ccc(OCC(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1 28049181 OQJCZEITSMCJJB-UHFFFAOYSA-N 439.581 4.628 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)COc1cccc(C)c1C)CC2 29700920 HPUQTDSYMYKPHI-VWLOTQADSA-N 437.561 4.935 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](Sc1nc2sccc2c(=O)[nH]1)c1ccccc1 32865459 ZATDEPCSHDJITK-GOSISDBHSA-N 437.546 4.855 0 40 IJAB COC(=O)C[C@H](N[C@@H]1c2ccccc2C(=O)N1[C@H](C)c1ccccc1)c1cccc(F)c1 36154238 NXBINCCJBLFLIN-LAMXGVLKSA-N 432.495 4.935 0 40 IJAB Cc1nn(C)cc1-c1nn(Cc2ccc(F)cc2Cl)c(-c2cn(C)nc2C)c1Cl 36611590 BVEUUTZDKWLHLQ-UHFFFAOYSA-N 433.318 4.795 0 40 IJAB CCN(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 39985269 FGRVKSZIUMAXNC-UHFFFAOYSA-N 435.760 4.605 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccsc3c2=O)c1 57487426 DLODVUAYRKIDMF-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(C(C)C)cc4)ccn3n2)cc1C 67260849 FBQJHVPTEWMCNA-UHFFFAOYSA-N 442.563 4.610 0 40 IJAB O=C(NCCn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1)c1cccc2cccnc12 72390508 RHNISLXTDPLGRM-UHFFFAOYSA-N 437.478 4.729 0 40 IJAB COc1ccc2cc(C(=O)N3CCC[C@H](c4nnc(-c5ccccc5F)s4)C3)[nH]c2c1 77197913 YSLXAUKOZOZYPQ-HNNXBMFYSA-N 436.512 4.854 0 40 IJAB Cc1sc2ncnc(SCC(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)c2c1C 89565342 WYHRJUSRUBAJTP-UHFFFAOYSA-N 434.537 4.917 0 40 IJAB O[C@H](COCC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 102429643 XGYSHEBVTIRMJH-MUUFRUSVSA-N 448.651 4.597 0 40 IJAB CCc1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1 113964120 GNBWWYNYHPSDOK-UHFFFAOYSA-N 426.513 4.607 0 40 IJAB CC(C)Oc1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220253825 BMNBZVOPMRJOFP-CYBMUJFWSA-N 445.368 4.574 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCc2ccc(C)cc2)cc1 222992490 VNXCSKCLMSZSOF-JOCHJYFZSA-N 444.575 4.670 0 40 IJAB COc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NC(C)(C)C)c1 223048983 YULMULPFLUJPFD-IBGZPJMESA-N 448.563 4.559 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 223066797 GOQPIUHXYPTAKV-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223175310 WOWWYDXVQDPKEF-OAQYLSRUSA-N 430.589 4.781 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 223477432 ADPJCLOXCAKQQA-UHFFFAOYSA-N 437.005 4.866 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 223817743 OVCURIPPSREVNK-QFIPXVFZSA-N 428.548 4.545 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223949115 BZTLGBNCUVBNLI-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 223962622 OWJYPAGUDUMOSJ-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB Cc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224162886 DLHWMVJYAUTVHI-HXUWFJFHSA-N 445.003 4.997 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1cccc2ccccc12 224304419 XSERJTVWSIPYKC-UHFFFAOYSA-N 426.472 4.779 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 224349409 ZSXBCAUEDYXUDQ-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CN1c2ccccc2C(c2ccccc2)=C(C(=O)NC(C)(C)CC(C)(C)C)S1(=O)=O 224567151 LZZDPVRAENDILJ-UHFFFAOYSA-N 426.582 4.557 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)Cc1ccc(OC)cc1 225061252 OOGDSCQVLCUNQD-VWLOTQADSA-N 436.596 4.802 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2cccc(Cl)c2Cl)cc1 225212543 BLHBERIOOFOIHL-HNNXBMFYSA-N 443.396 4.658 0 40 IJAB CC1(C(=O)N2CC[C@H](Cc3cccc4ncccc34)C2)CCN(C(=O)c2ccccc2)CC1 257210539 BVCBTDVURDCMET-OAQYLSRUSA-N 441.575 4.568 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409062802 AXZOKPKRWPXRBI-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1C(C)C 409352894 ZFXHXHRABZGDCF-UHFFFAOYSA-N 440.569 4.740 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OC(C)C)c3)C(=O)[C@H]21)c1ccccc1 409367565 AMBVPDBBKFGMGK-LUGTWXOSSA-N 427.500 4.647 0 40 IJAB Cc1cc(C(=O)NC2CCN(C(=O)CCc3ccc(-c4ccccc4F)o3)CC2)c(C)o1 589391393 BZNZIJXMHUNXPP-UHFFFAOYSA-N 438.499 4.649 0 40 IJAB COc1cccc(OC)c1-c1oc2cc3c(cc2c1-c1cc2c(cc1O)OCO2)OCO3 604405178 MEOWRSCWOBFCTJ-UHFFFAOYSA-N 434.400 4.947 0 40 IJAB biogenic CN1CCOCCCCC2(CCN(C(=O)CC(C)(C)C)CC2)COc2ccccc2C1 643580562 ZSNYEBKVAPBNKI-UHFFFAOYSA-N 430.633 4.743 0 40 IJAB C[C@@H]1CC[C@H](C(F)(F)F)CN1C(=O)CCCC(=O)N1C[C@H](C(F)(F)F)CC[C@H]1C 679529174 WTJBHQLUZZLQEU-TUVASFSCSA-N 430.433 4.536 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1 2037912642 SDBHCUMMBMDHGT-DEOSSOPVSA-N 431.960 4.539 0 40 IJAB COC(=O)c1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@H](C(C)(C)C)C3)cc1 644067 QMPFYNNZXIWQPP-HNNXBMFYSA-N 428.554 4.896 0 40 IJAB Cc1c(-c2csc(NC(=O)c3ccc(COCC(F)(F)C(F)F)cc3)n2)cnn1C 2728372 XVQCCNDBINAVOH-UHFFFAOYSA-N 442.438 4.521 0 40 IJAB O=C(COC(=O)c1cc2c(s1)CCCCC2)Nc1ncc(C(F)(F)F)cc1Cl 3451847 DMOSDEBKDCDUPB-UHFFFAOYSA-N 432.851 4.880 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2cccc3ccccc23)c1 8965555 HOCMYWIQKBIBPH-UHFFFAOYSA-N 446.528 4.682 0 40 IJAB COCCn1c(SCc2cc(=O)oc3cc(Br)ccc23)nc2ccccc21 9073971 QLGLNYZJGCNUKJ-UHFFFAOYSA-N 445.338 4.844 0 40 IJAB Cc1cccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4Br)nc32)n1 9305948 AIWZGUPXTMKPLS-UHFFFAOYSA-N 433.313 4.818 0 40 IJAB Cc1ccc(NC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)cc1Cl 9415010 CATAMDUKVMBDBC-UHFFFAOYSA-N 427.892 4.623 0 40 IJAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3cccc(O)c3)ccc2c1=O 9548024 BMLSXSPGIWNYHX-UHFFFAOYSA-N 447.443 4.625 0 40 IJAB CCCn1c(=O)c2ccccc2n2c(SCCCOc3ccc(Cl)cc3)nnc12 9747708 KGMKSUXVYGEDFZ-UHFFFAOYSA-N 428.945 4.669 0 40 IJAB COc1ccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2C)c2ccccc2)cc1Cl 9832088 GWZMWKIYWRVMNO-SFHVURJKSA-N 428.945 4.827 0 40 IJAB CC(=O)c1cccc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)c1 12414537 AROZFHJXZNIELR-UHFFFAOYSA-N 449.869 4.697 0 40 IJAB O=c1cc(-c2ccccc2)nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)[nH]1 12414993 VIXPGYWIMJCOKU-UHFFFAOYSA-N 430.411 4.798 0 40 IJAB C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 12536240 SYPUITBWPKCPTL-HNNXBMFYSA-N 430.476 4.599 0 40 IJAB CC(C)(C)c1cnnn1-c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 12659588 YGHUPAZPMDCUNA-UHFFFAOYSA-N 437.613 4.594 0 40 IJAB COc1cccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1OC 12857167 GYNNXJAIFJJUBI-UHFFFAOYSA-N 444.575 4.570 0 40 IJAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CCC2)c1cccs1 12908736 GNGXCTOFOHSKJH-JOCHJYFZSA-N 429.545 4.698 0 40 IJAB Cc1cccc(NC(=O)CN(C)C(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c1C 12921314 SSEJGQCVLXSRFR-UHFFFAOYSA-N 438.597 4.933 0 40 IJAB COc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13072989 FZPPOCCWQSAXLO-AORWBKJGSA-N 444.459 4.681 0 40 IJAB CCOC(=O)[C@H](Sc1nnc([C@@H](CC)N(C)C)n1Cc1ccccc1)c1ccccc1 13102245 BCAOUZJSSSBWNY-NHCUHLMSSA-N 438.597 4.736 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1C[C@@H]1CCCO1 13770351 JXJRNLZSYILYNO-ORAYPTAESA-N 430.287 4.824 0 40 IJAB CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 13786832 KGRDTHKAUXVLSN-SDHOMARFSA-N 442.515 4.917 0 40 IJAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccccc1Br 14271145 NLBIUGKBLBVVIY-UHFFFAOYSA-N 448.567 4.992 0 40 IJAB COc1ccc(NC(=O)c2sc3c(c2C)[C@H](c2ccc(OC)c(O)c2)CC(=O)N3)cc1 15106669 LNNCCDBSZUELRX-INIZCTEOSA-N 438.505 4.506 0 40 IJAB CC[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C)C(=O)Nc1cc(C)on1 16811376 XFASMRWHUMTWJY-QGZVFWFLSA-N 448.976 4.902 0 40 IJAB COC(=O)CCCCCNC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1 17819436 KTDSNCYJVHABAS-UHFFFAOYSA-N 433.961 4.571 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)c3c(C)noc3C)cc2)on1 19123907 NQLOISJMPGMPAQ-UHFFFAOYSA-N 431.496 4.765 0 40 IJAB O=C(c1cccnc1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373133 KZQRBDCWPRGZFB-NRFANRHFSA-N 436.519 4.697 0 40 IJAB CCCC(=O)N1c2ccc([C@@H](O)CN3CCc4[nH]c5c(C)cccc5c4C3)cc2C[C@@H]1C 19501704 DNRVCVYCFJDXOR-BVZFJXPGSA-N 431.580 4.646 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cc(C(C)(C)C)n[nH]3)cc2n1 19522210 HCIDADCMQXBSKA-MRXNPFEDSA-N 448.493 4.699 0 40 IJAB COc1ccc(CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc1C 19571053 HMZVHDJQBNHMHV-UHFFFAOYSA-N 429.467 4.735 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)O[C@H](C)C(=O)Nc3cccc(C(C)=O)c3)s2)cc1 19618646 AUXSUWPLOFWOOD-OAHLLOKOSA-N 438.505 4.514 0 40 IJAB COc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2Cl)cc1NC(C)=O 19684605 PDSRTXBHYJYSDT-UHFFFAOYSA-N 431.897 4.742 0 40 IJAB CCc1ncc(CN2CCC[C@H]2c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)cn1 19703760 REERGXNNWBWVFJ-NRFANRHFSA-N 445.489 4.740 0 40 IJAB Cc1ccccc1C(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 19898605 JGUWZADSVGQUBW-NRFANRHFSA-N 433.895 4.645 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1cccc(Cl)c1Cl 20611492 ZCHLRGANLCMCRU-UHFFFAOYSA-N 430.129 4.845 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccccc2)cc1 22315512 QQGJMWCNYFZKAH-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 27161257 KBNSSVQXCUFXCJ-XUZZJYLKSA-N 438.543 4.830 0 40 IJAB COc1ccc(-c2nc(CCNC(=O)[C@@H](C)Oc3ccc(Cl)c(C)c3)cs2)cc1 27993655 VROSULAGXUFSIO-OAHLLOKOSA-N 430.957 4.907 0 40 IJAB COc1cccc([C@@H](NC(=O)COc2ccc(Oc3ccccc3)cc2)c2nccn2C)c1 29097735 CWGDHSKNFONMRI-RUZDIDTESA-N 443.503 4.506 0 40 IJAB Cc1csc(=O)n1CCCC(=O)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 30872769 LAYQGAYCJYFGAO-UHFFFAOYSA-N 442.381 4.597 0 40 IJAB Cc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)cc1 33063917 BJIPRSRIXKVMNF-UHFFFAOYSA-N 436.562 4.849 0 40 IJAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 33620951 NGGOKCYECDMGDR-QMMMGPOBSA-N 442.151 4.606 0 40 IJAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4cc(F)cc(F)c4)c3c2=O)c1 35372046 MGEIQXMIAXRKQU-UHFFFAOYSA-N 449.432 4.874 0 40 IJAB COc1ccc(CNC(=O)c2ccccc2Sc2ccc(Br)cn2)cc1 40146496 SOEFYSWEHKKBOT-UHFFFAOYSA-N 429.339 4.934 0 40 IJAB O=C(CSC1=NC2(CCCCC2)N=C1c1cccs1)Nc1ccc2c(c1)OCCO2 46022509 HBPMTRLFLGJQPH-UHFFFAOYSA-N 441.578 4.753 0 40 IJAB Cc1ccccc1-n1ncc(C(=O)NCCCCOc2ccc(F)cc2)c1C(F)(F)F 58218758 BRJFSQPUMRXHNA-UHFFFAOYSA-N 435.421 4.928 0 40 IJAB C[C@@H]1CCCCN1Cc1ccc(CNC(=O)Cc2csc(Cc3ccccc3)n2)cc1 69919480 OXKKTGNHCKNHIX-HXUWFJFHSA-N 433.621 4.967 0 40 IJAB O=C(Nc1cccc(CNc2cc(C(=O)OC3CCCCC3)ccn2)c1)c1ccncc1 72307838 IVZUFEGWISHDAJ-UHFFFAOYSA-N 430.508 4.831 0 40 IJAB CC(C)(C)c1ccc(-n2c(COc3ccccc3)nn(CN3CCOCC3)c2=S)cc1 72329971 SZOZZZCOGSNCHS-UHFFFAOYSA-N 438.597 4.569 0 40 IJAB Cc1cc(-c2ccc(N)nc2)cc([C@@H]2CCCN(C(=O)CCOc3ccccc3C)C2)n1 72353710 WVJJFSVROCGJQP-OAQYLSRUSA-N 430.552 4.518 0 40 IJAB O=C(Cc1ccccn1)N1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359605 NICPLCYSTYDSLH-KRWDZBQOSA-N 426.442 4.506 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@H]2c2cccc(Nc3nncs3)n2)ccc1F 72375812 JWUAKYVHGYFXQU-IBGZPJMESA-N 425.533 4.811 0 40 IJAB C[C@H]1Cc2cc(CN3CCC([C@@H](NC(=O)C(C)(C)C)c4nccs4)CC3)ccc2O1 72394609 IRPZFFYNTSWKPJ-HRAATJIYSA-N 427.614 4.582 0 40 IJAB COc1ccc2oc([C@H](C)NC(=O)N3CCO[C@@H](c4ccc(F)c(F)c4)C3)c(C)c2c1 78605409 GOYXUYISJTYMJY-LHSJRXKWSA-N 430.451 4.872 0 40 IJAB O=C(NCc1ccc(F)cc1)c1nnc(CNC(c2cccs2)c2cccs2)s1 78968911 ALINIOKQKAIRMZ-UHFFFAOYSA-N 444.582 4.609 0 40 IJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 96265420 MTOQOIJEMPJUEW-GOSISDBHSA-N 431.945 4.928 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2cccc(Cl)c2)cc1 164055861 KNCVMGNGIIUCJE-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3cccc(OC(C)C)c3)c2)cc1 222547316 FEQIDFBAXHSSLG-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 222804424 LDINEHGYNYFCIQ-QHCPKHFHSA-N 442.625 4.818 0 40 IJAB Fc1ccc(C2(CNC(=S)Nc3ccc(N4CCCCCC4)nc3)CCOCC2)cc1 224028348 RZBJNOYWMGFDHF-UHFFFAOYSA-N 442.604 4.636 0 40 IJAB C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224536539 ZUMVNPPVTBJJOY-HNNXBMFYSA-N 430.526 4.746 0 40 IJAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1 225027411 MMTIRIULCPAIHH-FCHUYYIVSA-N 433.533 4.955 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 225126218 FYVXYKDYKSWFRV-SFHVURJKSA-N 428.960 4.585 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 225155569 CPQMCSXGLGUNPD-MOPGFXCFSA-N 430.976 4.831 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 225825144 HYBXXKYJLMAYQK-MRXNPFEDSA-N 431.374 4.547 0 40 IJAB CS(=O)(=O)N[C@H](CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Cl)cc1 225952703 IBVXGVFWMKFBQQ-HXUWFJFHSA-N 444.940 4.751 0 40 IJAB Cc1cccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccoc5c4)C3)CCOCC2)c1 257229420 FYBKKOOTPTYXOS-QFIPXVFZSA-N 433.548 4.507 0 40 IJAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccncc4)CC3)CO[C@H]21 257241883 IABFAVLLLWYPJR-RBBKRZOGSA-N 436.552 4.652 0 40 IJAB c1ccc(COc2cccc(CN3CCOC[C@@H](Cc4cccc5cccnc45)C3)c2)nc1 257338031 YVNCIUHWKLMRNQ-QHCPKHFHSA-N 439.559 4.900 0 40 IJAB CC(C)Oc1ccc(CN2C[C@H](c3nccs3)[C@@]3(CCN(C4CCCC4)C3=O)C2)cc1 306123262 AITSJWHTYYFMJR-RCZVLFRGSA-N 439.625 4.691 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1C 409013413 KFVRZJVMRDJXGX-UHFFFAOYSA-N 425.554 4.910 0 40 IJAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)ccc1OCc1ccccc1Cl 409034830 IFZSPFMPINEKHZ-PDGQHHTCSA-N 430.957 4.737 0 40 IJAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409131363 IUBQTNHMBWKMEK-FRKPEAEDSA-N 438.288 4.693 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O)Nc1cccc(F)c1 409246957 LQSGPHHRMHZLCM-VIZOYTHASA-N 425.268 4.808 0 40 IJAB COCc1ccccc1-c1ccc2c(c1)C1(CCOCC1)CN2C(=O)Cc1ccccn1 585105891 WROCCUQHPHBFTI-UHFFFAOYSA-N 428.532 4.533 0 40 IJAB Cc1c([C@H](C)NC(=O)N[C@@H](Cc2cccnc2)C2CCCC2)cnn1-c1ccc(F)cc1 1683478500 SGCLBCIGHNRNRD-XDHUDOTRSA-N 435.547 4.877 0 40 IJAB COc1ccc(C(=O)c2sc3nc4c(c(-c5cccnc5)c3c2N)CCC4)cc1OC 663674 HAWHERHPUOEDRM-UHFFFAOYSA-N 431.517 4.677 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1 931480 PLULIPNKFIKUQZ-XXBNENTESA-N 449.620 4.762 0 40 IJAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3N2)cc1 998841 VWQPDIKQUFJNAA-UYAOXDASSA-N 428.458 4.824 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)C(C(=O)Nc2ccccc2)=C(C)N1 1108124 RWJUFKSPXBGZPI-UHFFFAOYSA-N 439.515 4.904 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327124 IMJSZOFECYGIOR-OAQYLSRUSA-N 439.943 4.957 0 40 IJAB O=C(/C=C/c1ccccc1)N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359843 YGWTYONEHADYAB-NTCAYCPXSA-N 443.934 4.861 0 40 IJAB Cc1ccc2c(c1)cc(CN(CCc1ccccc1)C(=O)Nc1ccccc1)c1nnnn12 1377020 ADMQSKQSLDJTFT-UHFFFAOYSA-N 436.519 4.863 0 40 IJAB Cc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12 2097287 JITDSMHISOPQBW-FQEVSTJZSA-N 437.492 4.656 0 40 IJAB biogenic CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 2402190 ZGZCXDLSWIZNMC-LJQANCHMSA-N 431.319 4.597 0 40 IJAB C[C@@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1ncc(Cl)cc1Cl 2640796 NLAIJUVAQJERLV-GFCCVEGCSA-N 425.287 4.910 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(c2=O)SCC3)cc1 2719751 LQHBGCQCZAXAML-UHFFFAOYSA-N 437.590 4.537 0 40 IJAB O=C1CN(C(=O)c2ccc(Br)o2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1 2724508 SWNAZEZCJVDZBQ-LJQANCHMSA-N 445.700 4.879 0 40 IJAB aggregator O=C(Nc1ccc(Cl)cn1)c1ccn(COc2ccc(Br)cc2Cl)n1 2798400 NZQZUEOXORCCBG-UHFFFAOYSA-N 442.100 4.636 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)C(C)C 3299474 BQTSJFITNAFZEH-UHFFFAOYSA-N 444.000 4.836 0 40 IJAB O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)Nc1cccnc1Cl 3308751 MHBZOWVSOXQFEL-UHFFFAOYSA-N 436.851 4.856 0 40 IJAB CN(CC(=O)Nc1ccccc1Br)C(=O)C(c1ccccc1)c1ccccc1 3357137 DSAFCKXCWMYBSE-UHFFFAOYSA-N 437.337 4.678 0 40 IJAB Cc1ccc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)c(=O)[nH]c2c1C 8582507 OXNGJLIMMVBJDI-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N3CCC[C@@H]3C(N)=O)c2c1C 8727559 BAQIKVVRRXYXDO-OAHLLOKOSA-N 433.002 4.708 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1F)c1cccc(Cl)c1 8810177 IRNGBPSNUXBPMO-UHFFFAOYSA-N 436.936 4.900 0 40 IJAB CC(C)n1ncc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc(-c3ccccc3)nc21 9139957 XEEUVSPUMHYZLL-UHFFFAOYSA-N 443.526 4.781 0 40 IJAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)N[C@H]1CCCc2ccccc21 9245621 PYPLXMKWPVBEEE-QYYYHEGRSA-N 445.650 4.726 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(Cl)cc1)S2 9295108 PFUZHFMVSQFOJD-WOJBJXKFSA-N 441.988 4.844 0 40 IJAB Cc1ccsc1CN(C)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 9513470 CBBZGAYJJTWGJJ-UHFFFAOYSA-N 449.605 4.509 0 40 IJAB Cc1ccc(-c2nc(CN3N=N[C@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@H]43)c(C)o2)cc1 9683183 HRFUSUUIXDJYED-YADHBBJMSA-N 443.507 4.575 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCC(c5ccccc5)=N4)o3)cc2C1 9724296 OCJOHDQISIDKGZ-AWEZNQCLSA-N 438.578 4.652 0 40 IJAB CCCCCNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10334155 IQLFHUUAHHFPAX-UHFFFAOYSA-N 443.396 4.880 0 40 IJAB Cn1c(SCC(=O)Nc2cc(C(C)(C)C)ccc2O)nnc1-c1cc2ccccc2o1 10675235 KNRKVUOZFPUZSH-UHFFFAOYSA-N 436.537 4.962 0 40 IJAB CC(C)COc1ccc(-c2nonc2NC(=O)COc2ccc(Br)cc2)cc1 11915527 PAFSTDXKCGUDMF-UHFFFAOYSA-N 446.301 4.551 0 40 IJAB COc1ccc(OC)c(CC(=O)N2CCC[C@H](c3cc4c(C)c(OC)ccc4cn3)C2)c1 12187881 RSOAKFAHUZGIMC-IBGZPJMESA-N 434.536 4.518 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1 12402078 IOYKJNDKCHGIMR-AMDXRBSFSA-N 437.923 4.681 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)o2)c1 12674448 UFNODXSWPPVITL-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB COc1ccc([C@H]2CCCCCN2CC(=O)NCc2ccc(OC(F)F)c(OC)c2)cc1 12737723 HEZISJXIILNVJO-HXUWFJFHSA-N 448.510 4.539 0 40 IJAB Cc1ccc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2C)cc1 12792128 TWEIEOIUIHJNLZ-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C 12862790 ZEJRMEFSBLSGKA-ABHRVJCYSA-N 441.999 4.714 0 40 IJAB biogenic COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1 12871971 MZYHXRMRJDFBNJ-QPGLYAHGSA-N 431.916 4.751 0 40 IJAB CCC(=O)N(c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)s1)C1CC1 12915576 ODJXJTPVUZLYJW-UHFFFAOYSA-N 425.963 4.551 0 40 IJAB CCc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)cc1 13112888 SJVZCJGPSSNPAN-UHFFFAOYSA-N 449.985 4.529 0 40 IJAB COc1cccc(NC(=O)[C@@H](Sc2nnnn2-c2ccc(C)cc2C)c2ccccc2)c1 13141009 ADDQATZOGYNGLB-QFIPXVFZSA-N 445.548 4.760 0 40 IJAB CCC1=CO[C@@](CC)([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)CC1 13511958 SCQXXMAARAHUFR-OHTANWTRSA-N 432.520 4.618 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 13561638 MVBFVWSLRVBUDQ-UHFFFAOYSA-N 435.467 4.531 0 40 IJAB Fc1cccc(-c2cc3nc4c(c(N5CCN(C6CCCCC6)CC5)n3n2)CCCC4)c1 13562813 CIKALONZIZHCQI-UHFFFAOYSA-N 433.575 4.869 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)c3cc(C)n(CC(F)(F)F)c3C)o2)cc1 14706854 UUFSVEVMUVPOBC-UHFFFAOYSA-N 448.441 4.989 0 40 IJAB Cc1ccc(COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)cc1 15390705 XXDGPMCUJUEBCX-UHFFFAOYSA-N 427.504 4.678 0 40 IJAB O=C(Nc1cccc(F)c1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 15675864 FFQRYUNBSVXFHQ-SFHVURJKSA-N 438.850 4.584 0 40 IJAB biogenic,in-vitro O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 15787635 KBGXXRYENHEYDD-UHFFFAOYSA-N 425.184 4.651 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1 17204076 JELKXFJHLRORSY-UHFFFAOYSA-N 437.908 4.963 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1 18083874 AWRAFJKSSSNNML-SFHVURJKSA-N 427.504 4.557 0 40 IJAB Cc1ncc(C(=O)NCc2ccccc2)c([C@@H]2CCCN2Cc2ccc(OC(C)C)cc2)n1 19752102 IGQIOMDCQDSOJY-VWLOTQADSA-N 444.579 4.839 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(C)cc2C)cc1 20235000 OGTUDAVWYMGAGE-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(OCC)cc(OCC)c4)cc3n2)cc1 20610239 LMYRPMGAMRTTJA-UHFFFAOYSA-N 446.507 4.869 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C/C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)c2C)no1 21585351 BJNRPZSGPOQYMV-CMDGGOBGSA-N 447.413 4.604 0 40 IJAB O=C(CCc1ccc(-c2ccccc2)o1)N1CCN(Cc2nc3ccccc3s2)CC1 23955734 CCZVOJWJPDKCSZ-UHFFFAOYSA-N 431.561 4.833 0 40 IJAB COc1ccc(-c2nnc(SC[C@H](O)Cn3c4ccccc4c4ccccc43)n2C)cc1 25089465 QPQUVLFAFHCMDI-GOSISDBHSA-N 444.560 4.752 0 40 IJAB CSc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 26116233 APAXGYBJMYJFOY-UHFFFAOYSA-N 436.624 4.557 0 40 IJAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)oc2ccc(F)cc12 27995390 JPPNLFKXSWHGST-UHFFFAOYSA-N 438.480 4.958 0 40 IJAB CC(C)c1c(C(=O)Nc2ccc3c(c2)OCCCO3)cnn1-c1ccc(C(F)(F)F)cn1 31836155 RAYFVCLJRPIPJZ-UHFFFAOYSA-N 446.429 4.823 0 40 IJAB CCCOc1c(OC)cccc1[C@@H]1CC(O)=Nc2c1c(C)nn2-c1ccc(Cl)nn1 32070998 OLVDALHCAUZZDF-AWEZNQCLSA-N 427.892 4.545 0 40 IJAB Cc1ccc(-c2csc(-n3c(NC(=O)/C=C/c4ccc5c(c4)OCO5)cnc3C)n2)cc1 32616124 AGPNIVYFCKKFDF-UXBLZVDNSA-N 444.516 4.993 0 40 IJAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 34870623 UEPXTNPQLNINOS-KRXBUXKQSA-N 425.897 4.653 0 40 IJAB CC[C@@H](C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)s1 35310826 ONFNCARTTVDCSS-CQSZACIVSA-N 426.567 4.921 0 40 IJAB Cc1nc(Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)cc(-n2ccnc2)n1 38488275 XHMUUZOEAIADPR-UHFFFAOYSA-N 438.413 4.985 0 40 IJAB Cc1noc2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)c12 40024771 SMUSGDAWLUARTM-JTQLQIEISA-N 434.279 4.899 0 40 IJAB Cc1csc(Sc2c(Cl)cccc2NC(=O)Cn2cnc3ccccc3c2=O)n1 58156568 PDRVAOKKICXZBA-UHFFFAOYSA-N 442.953 4.605 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 59435644 YXRJIESISGMZQQ-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)cc1 59489594 JLANCUMMIDFFNX-UHFFFAOYSA-N 437.546 4.859 0 40 IJAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3cccc(Cl)c3C)oc12 67294058 QMKDZWOSYPKVAM-BTAOAOQOSA-N 426.900 4.544 0 40 IJAB CN(Cc1ccc(Br)s1)C(=O)CCOc1cccc(Br)c1 69428114 TUYDEAPQUNIYIJ-UHFFFAOYSA-N 433.165 4.701 0 40 IJAB Cc1ncc(CNC(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)n1-c1ccccc1 72309887 OABPBXTUNYOOAW-UHFFFAOYSA-N 425.492 4.755 0 40 IJAB O=C(Cc1cccnc1)N1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359581 QCFBTJIIMPMUDX-GOSISDBHSA-N 426.442 4.506 0 40 IJAB Cc1nc(NCC2(c3ccccc3)CCOCC2)cc([C@H](C)Cn2nc(C)c(C)c2C)n1 72373177 XIBGHOWKXIXEOH-GOSISDBHSA-N 433.600 4.871 0 40 IJAB C[C@H](Nc1nc(-c2ccncc2)nc2ccccc12)[C@H](O)c1ccc(Br)cc1 95389981 QIXALUGVHRCDFW-XOBRGWDASA-N 435.325 4.988 0 40 IJAB COc1ccccc1CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 95749128 SUDSIQWKKDSTQE-QHCPKHFHSA-N 431.488 4.620 0 40 IJAB CCOC(=O)C1=C(C)N2C(c3ccc4c(c3)OCCO4)=CSC2=N[C@H]1c1ccccc1 101405377 TYKOPTYNEGIWQW-QFIPXVFZSA-N 434.517 4.753 0 40 IJAB CC1(C)CC2=NC(Nc3nc4ccccc4s3)=N[C@]3(C(=O)Nc4ccccc43)C2=C(O)C1 102577513 QMOJULIFHVKKOB-DEOSSOPVSA-N 443.532 4.999 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)C(=O)[C@@H](C(=O)c1ccccc1)[C@@H]1OC(=O)c2ccccc21 102953438 JPPDCOCQPIBKKH-NFBKMPQASA-N 447.874 4.567 0 40 IJAB CCc1ccccc1NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682836 CRUJDXHJVIDVKK-QGZVFWFLSA-N 429.369 4.739 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 222534297 AWFKGTKVKKVLLA-HYBUGGRVSA-N 440.584 4.576 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 224030741 VRLHYOHNLRBVSV-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(F)cc3)c(Cl)c2)cc1 224242877 PPFYWVHFWKODQE-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224290391 XLBABTHNHALJCM-AREMUKBSSA-N 446.566 4.925 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)c1 224525752 WOPRRDXANSMTSK-BJKOFHAPSA-N 441.560 4.512 0 40 IJAB CCOC(=O)c1ccc(C)c(N(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c1 224629914 AQKXCWGRMIQOLM-UHFFFAOYSA-N 446.352 4.702 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1OC 225178170 VOBWGRDHHUNTQF-XZOQPEGZSA-N 449.580 4.561 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 225371725 NUDFGWSCCDZPEZ-WOJBJXKFSA-N 442.625 4.651 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C)cc1 225377733 FYDHVGIDPUPRRP-RUZDIDTESA-N 436.596 4.673 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 225378636 XEQQTALSXLLPOB-VQTJNVASSA-N 440.584 4.529 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225459111 LRWHIMMUSHUUAO-NFBKMPQASA-N 426.626 4.950 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 225621136 DZEIVXAUDBQXKT-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 225643294 HCPBIORQLYCKAC-AVRDEDQJSA-N 430.589 4.781 0 40 IJAB C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 248263598 XBSQTYHEGZTYJE-IBBBYNRLSA-N 433.633 4.623 0 40 IJAB Cc1cccnc1Nc1cccc(C2CCN(C(=O)COc3ccc(F)cc3F)CC2)n1 257208829 BNTDMFVHBIBIIV-UHFFFAOYSA-N 438.478 4.592 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257275503 NPRCSOXJORHQIQ-JOCHJYFZSA-N 434.927 4.941 0 40 IJAB C[C@H](O)CC(C)(C)NC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 257298583 RMJGUHMCXSUXEL-KRWDZBQOSA-N 431.523 4.637 0 40 IJAB O=C(N1CCC[C@@H](Cc2ccc3ncccc3c2)C1)C1(c2cccc(F)c2)CCOCC1 257342695 ZPTMMKTXGRLRFO-NRFANRHFSA-N 432.539 4.903 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NC3CCCCCCC3)cc2)cc1 408584683 SYMIIJRHILUAPN-UHFFFAOYSA-N 428.598 4.958 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1)N1CCCCCC1 408593133 LOYPHUJSJVZDCE-UHFFFAOYSA-N 425.913 4.688 0 40 IJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 408694418 GKKDYHACAIZAAH-OAQYLSRUSA-N 444.940 4.937 0 40 IJAB O=C(O)C[C@@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2ccccc2[nH]1 514288537 CDEXDUBYZNRWGR-RDJZCZTQSA-N 447.457 4.617 0 40 IJAB biogenic,in-vitro CCC[C@H](C)C(=O)N1CC2(CCOCC2)c2cc(-c3ccc4c(c3)NC(=O)CO4)ccc21 585105737 HOWGSPUSYBJOMS-KRWDZBQOSA-N 434.536 4.516 0 40 IJAB CCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1 1016749 XHYQNZFVKAWOCK-UHFFFAOYSA-N 426.472 4.956 0 40 IJAB COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N=C3O)cc2OC)cc1 1245729 QMCRTGANCFLATF-PDDUZAPNSA-N 427.503 4.652 0 40 IJAB O=C(NCc1ccco1)[C@@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1cccnc1 1376702 BTCAJPZYVYWQEN-HSZRJFAPSA-N 449.507 4.509 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3 1476136 IOFVXFPHBAEENV-UHFFFAOYSA-N 429.929 4.948 0 40 IJAB COc1cc2nc(-c3ccccc3)nc(N3CCN(C4CCCCC4)CC3)c2cc1OC 2338576 YGJNIQIHCGAREW-UHFFFAOYSA-N 432.568 4.769 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1 2726067 OEMJFRUFLODFSF-UHFFFAOYSA-N 439.855 4.931 0 40 IJAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2cc(Br)ccc2Cl)C1 3226818 LWFYSWSZUZTMNJ-DJJJIMSYSA-N 428.754 4.687 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 3501942 MISSIDYMDQFEGB-UHFFFAOYSA-N 433.508 4.623 0 40 IJAB Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Br)cc2)o1 4181165 YWZBXTVHYDUURE-UYRXBGFRSA-N 425.282 4.760 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)c1 8810403 VQVHOHYJZAAFIJ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3n2)cc1 8921282 ONTRDFSWJNZDFS-UHFFFAOYSA-N 429.549 4.727 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 9063411 FTUOLHILCXLMSK-UHFFFAOYSA-N 427.976 4.577 0 40 IJAB COc1cc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc(OC)c1OC 9496509 MJMHXKUNMZEXHE-UHFFFAOYSA-N 435.505 4.879 0 40 IJAB Cc1cccc(N2CCN(C(=O)CCc3nc4ccccc4n3-c3ccccc3)CC2)c1C 9562522 VIVURHQNLQNSSA-UHFFFAOYSA-N 438.575 4.924 0 40 IJAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2)cc1 9659794 JXSWZCONIROERE-NRFANRHFSA-N 448.950 4.897 0 40 IJAB O=C(c1ccco1)N1CCN(C(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)CC1 9670299 WWZYTVUFPGYQQG-UHFFFAOYSA-N 443.425 4.640 0 40 IJAB Cc1c(CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)noc1-c1ccc(F)cc1 9728526 ZTBVZNZQQDYVKO-QHCPKHFHSA-N 435.499 4.569 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)CSCCCOc2cc(C)cc(C)c2)cc1 9882691 AJTGVPWDXZLLDO-UHFFFAOYSA-N 428.598 4.926 0 40 IJAB COc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(CSc2ccccc2)cc1=O 10255044 WJIAZXBGJABWAA-UHFFFAOYSA-N 448.466 4.807 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1 10285359 GCPULEHDQYPEIW-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB Cc1cc(-c2cc(O)nnc2C2CCN(C(=O)[C@@H](C)c3ccc(CC(C)C)cc3)CC2)on1 12236884 IOHQGMKDKGVXGP-SFHVURJKSA-N 448.567 4.854 0 40 IJAB O=C([C@H](Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1)N1CCOCC1 12566966 CIKQLFTZQAAZBO-HSZRJFAPSA-N 429.545 4.975 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2sccc2C)cc1 12868652 OGTALOLEXOGVJF-QGZVFWFLSA-N 428.583 4.519 0 40 IJAB CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 12872314 AQPZPKZQFIJYSC-LJQANCHMSA-N 441.524 4.756 0 40 IJAB biogenic O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CCCC1 12873465 PYSOCVFDHFXBNZ-HXUWFJFHSA-N 447.004 4.767 0 40 IJAB COc1cc(Br)c(CC(=O)N(C)Cc2ccc3ccccc3c2)cc1OC 14119443 KQJXOTZDEBYADK-UHFFFAOYSA-N 428.326 4.821 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4nc5c(C)cc(C)cc5n4c3=O)o2)cc1 15224284 GIATTXCBBBFBLM-FYJGNVAPSA-N 444.512 4.510 0 40 IJAB COc1cccc([C@@H]2CN(C(=O)C(C)(C)C)[C@H]3CCN(Cc4cccc(F)c4F)C[C@H]32)c1 19081679 ZNXIYMCSAPOWMQ-FUDKSRODSA-N 442.550 4.836 0 40 IJAB Cc1ncc(-c2nc(NC(C)C)cc([C@@H]3CCCN(C(=O)c4cccc(F)c4)C3)n2)s1 19287361 DJOPGBOIIQAEMF-QGZVFWFLSA-N 439.560 4.888 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373092 PTLLKPZWEOISDK-NFBKMPQASA-N 443.551 4.557 0 40 IJAB CCOc1cc(CN2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)ccc1OC 19532009 REWLGOGBIISOEJ-WIBUTAKZSA-N 438.494 4.935 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3C)cc2)c1 20020327 IVLGNOVYENZARA-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB Cc1cc(C)cc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449464 IZYTYSJUYRZLRT-KRWDZBQOSA-N 438.524 4.835 0 40 IJAB CN(CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)O)c1ccccc1 20463495 ICHFBXABLIQQQU-OALUTQOASA-N 448.485 4.785 0 40 IJAB biogenic,in-vitro COc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4Cl)cc3n2)cc1Cl 20610889 HUTTWVVAXSFRBV-UHFFFAOYSA-N 443.290 4.753 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1 20802820 RKJDBUKKAVCXMX-XZOQPEGZSA-N 449.551 4.596 0 40 IJAB O=C(NC1CCCCC1)c1ccc2c(c1)nc1n2CCN(CCc2c[nH]c3ccccc23)C1 23411598 UTZLMHOEQPWCBS-UHFFFAOYSA-N 441.579 4.638 0 40 IJAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1nc(-c3cccs3)c(-c3cccs3)s1)CS2 23682292 YXPHDTQYUODABZ-JEOXALJRSA-N 447.632 4.993 0 40 IJAB COc1cc2ccccc2cc1C(=O)N1CCN(Cc2csc(-c3ccsc3)n2)CC1 24761389 HFGICRHSZQYGMN-UHFFFAOYSA-N 449.601 4.991 0 40 IJAB O=C(NCc1ccccn1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 31820104 CKFRDTMLPQUEOA-RUZDIDTESA-N 439.559 4.841 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCCC3)cc1 32125359 DESTUKFEPGMAHY-UHFFFAOYSA-N 429.611 4.540 0 40 IJAB CCOc1cc(/C=C/C(=O)O[C@H](C(=O)N(CC)CC)c2ccccc2)cc(Cl)c1OC 32741677 OTZSVMSVNJMYES-TWLJRWAQSA-N 445.943 4.913 0 40 IJAB C[C@H](OCc1ccccc1)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 38529135 OJELSPMZRJEODW-BVZFJXPGSA-N 445.515 4.926 0 40 IJAB biogenic COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N2CCC[C@@H]2c2ccsc2)CC1 40110496 PDAUXKPTZDAQIF-LJQANCHMSA-N 432.973 4.626 0 40 IJAB CC[C@H](C)NC(=O)c1ccc(CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)cc1 40121954 SLGXSNUDPTZWJQ-KRWDZBQOSA-N 435.572 4.594 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 44855616 XJPNKAZWDHNSLG-PGRDOPGGSA-N 442.987 4.979 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(-c4cnn5c(C(F)(F)F)ccnc45)[nH]c(=O)c23)cc1 48274165 COARMKIDYMKUKA-UHFFFAOYSA-N 441.438 4.997 0 40 IJAB CC(C)CCn1c(SCC(=O)N(C)c2cccc(Cl)c2)nc2ccsc2c1=O 57426070 SENLKAUSPQWLGS-UHFFFAOYSA-N 436.002 4.913 0 40 IJAB COc1cccc([C@@H](C)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cnn(C)c2)c1 79014752 YRGQISLQRVDPMH-OAHLLOKOSA-N 432.446 4.654 0 40 IJAB Cn1nc(-c2ccccc2)c([C@@H](c2ccccc2)c2c(-c3ccccc3)[nH]n(C)c2=O)c1O 101579842 XFCYGEPIJXRQAI-NRFANRHFSA-N 436.515 4.667 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccccc1 102766447 XQPYJQKPUOHFLY-NJYVYQBISA-N 438.405 4.757 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C)c1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220684430 KNQIYZAWYRPGJF-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CN(c1ccc2sc(C(=O)NCc3ccc(Cl)cc3Cl)cc2c1)S(C)(=O)=O 223071424 SXFFSFLPZDHNAG-UHFFFAOYSA-N 443.377 4.534 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1 223181996 NVPVKLOCIKSAFS-AREMUKBSSA-N 428.576 4.704 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223456688 VRFSHCQAPWBYJZ-RUZDIDTESA-N 432.539 4.535 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1Cc1ccco1 223488746 OJOUDYHOJAXZOV-ZEQRLZLVSA-N 443.576 4.709 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1 224561013 IHGANOFFVRGKOH-DNQXCXABSA-N 441.560 4.512 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 224742803 QKSXTBNZEXSHAH-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1C 224802952 UKSDZNRJMHUKMZ-PKTZIBPZSA-N 436.581 4.714 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 225155311 GUBJZQCFAHKWKA-RTBURBONSA-N 430.976 4.668 0 40 IJAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCOCC4)cc3)CCCCC2)c1 225540193 HUGZKZZFARLFAD-UHFFFAOYSA-N 436.596 4.937 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc21 225714653 CHIALJWOQGJVQP-UHFFFAOYSA-N 438.574 4.712 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225720530 HOJFEKDJYSMNJH-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB CC(C)Sc1ccc(CC(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)CC2)cc1 225756019 YOPIPCLBSANZRT-UHFFFAOYSA-N 440.638 4.966 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccc(OC(C)C)cc1 225885080 CJUNCZRIANTZLO-HAHDFKILSA-N 434.561 4.931 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2 257215536 CQPOTIBGKFYHBN-ZEQRLZLVSA-N 441.575 4.756 0 40 IJAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)CCc1ccccc1)CCO2 257303491 SHLQHIJDSWVDTE-RNXOBYDBSA-N 425.544 4.790 0 40 IJAB CCCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1 408701416 XNWUEQXHFPTLSH-UHFFFAOYSA-N 444.597 4.711 0 40 IJAB COc1ccc(OC)c(-c2nc(Nc3ccc(Cl)c(Cl)c3)sc2CC(=O)O)c1 408890537 VICRBYHGJAFIFM-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@H](O)c2ccc(-c3cccs3)s2)c1 585148240 TXRVPTFOMLPEID-AWEZNQCLSA-N 438.368 4.711 0 40 IJAB O=C(Nc1nc([C@H]2CCCN2Cc2ccccn2)cs1)c1ccc(Br)cc1 585272228 MFNONYFKHIIYBS-GOSISDBHSA-N 443.370 4.890 0 40 IJAB CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccccc1C=O 1213597580 CYYZPBOABAZJOW-OAQYLSRUSA-N 444.350 4.672 0 40 IJAB C[C@@H]1CCCCN1CCCCNC(=O)N1CCC[C@H]1Cc1ccccc1Br 1681760917 VGLXLFQPURIPRS-QUCCMNQESA-N 436.438 4.820 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 674626 VYQXUUCSBUCKCK-UHFFFAOYSA-N 444.597 4.701 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CCC[C@H](C)C1 797396 SFKBXQJNPAPIKF-GDKCJGSASA-N 427.328 4.752 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1Cl 917272 SQYTXTOROGZMEZ-UHFFFAOYSA-N 429.977 4.737 0 40 IJAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@@H]2c2c(F)cc(F)cc2F)cc1 1101475 HXTOFUGBRUCIFV-QGZVFWFLSA-N 426.485 4.725 0 40 IJAB Cc1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)cc1 2716458 UHCDTIFSYYMHBZ-UHFFFAOYSA-N 434.923 4.864 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 2763012 VWCIYGPHGXASEG-PDWMJMLSSA-N 441.549 4.894 0 40 IJAB O=C(NCCOc1ccccc1F)Nc1cccc(NCCOc2ccccc2F)c1 3145061 STHNFUOIQGPDMK-UHFFFAOYSA-N 427.451 4.656 0 40 IJAB CC[C@H](c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1)N(C)C 3552681 OTNXPTGOFSJYFG-OAQYLSRUSA-N 433.581 4.795 0 40 IJAB CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccccc1 3671651 BIBBYZZPEMTBLP-MOSHPQCFSA-N 431.419 4.788 0 40 IJAB COc1ccc(O[C@@H](C(=O)O[C@H]2C(=O)N(c3ccccc3)CC2(C)C)c2ccccc2)cc1 8411930 ZLLKQFMSZOXQPQ-RPWUZVMVSA-N 445.515 4.800 0 40 IJAB COc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(-c3ccccc3)nn12 8673704 YTKIFRYBCKRBJA-UHFFFAOYSA-N 441.516 4.684 0 40 IJAB COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)c1 8680783 ASYWVNRRKSRXKK-UHFFFAOYSA-N 439.581 4.665 0 40 IJAB Cc1c(N2C(=O)[C@H](C)S[C@@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 8716667 VFDJUAJHQYBECF-YEJXKQKISA-N 448.375 4.958 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 9127475 IBAFWTVGJZBPME-UHFFFAOYSA-N 446.484 4.622 0 40 IJAB Cc1c(C(=O)Nc2ccccc2N2CCN(C)CC2)oc2ccc(Br)cc12 9224215 ICRJUVCJXSAZNR-UHFFFAOYSA-N 428.330 4.508 0 40 IJAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2C)cc1 9237180 FGMDXZWIBYWVEE-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1ccc(OC(F)F)cc1 9255685 JOJAOUQXNWEOHZ-UHFFFAOYSA-N 427.403 4.663 0 40 IJAB Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cc2s1 9779896 NAODNUAGDRWYEI-UHFFFAOYSA-N 449.985 4.685 0 40 IJAB CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 10119423 WGJCMEGSHKBSHR-UHFFFAOYSA-N 440.952 4.906 0 40 IJAB Cc1cc2nc(N(Cc3ccccn3)C(=O)[C@H]3COc4ccccc4O3)sc2cc1C 10187718 ZINUDONHTUCTLE-OAQYLSRUSA-N 431.517 4.681 0 40 IJAB COc1cc(-c2nc(C)c(C(=O)Nc3cccc(C(C)=O)c3)s2)cc(OC)c1OC 12408630 CFWHFDGSYQZSNC-UHFFFAOYSA-N 426.494 4.599 0 40 IJAB CCOc1ccc(/C=C(\C(=O)N2CCC(Cc3ccccc3)CC2)n2ccccc2=O)cc1 12464521 GPUCRBSSXKFNLY-YYADALCUSA-N 442.559 4.726 0 40 IJAB O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 12594037 VQPIDNGUGDUWKN-OAQYLSRUSA-N 435.936 4.618 0 40 IJAB O=C(CCCc1nc2ccccc2s1)Nc1ccc2nc(N3CCOCC3)sc2c1 12688461 AKLYQGXIZSAHSA-UHFFFAOYSA-N 438.578 4.704 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)c1C 12868927 UOYRJXKJWKZMNJ-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB CCN(CC)C(=O)[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1ccccc1 13095479 FTPVTYAGXRNTNT-FQEVSTJZSA-N 437.613 4.658 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500256 OISSBSYTGZSADJ-QFIPXVFZSA-N 448.571 4.571 0 40 IJAB C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2ccc(Cl)c(F)c2)cc1)C(=O)O 13579183 BVTUPOQKCDYWSQ-LMMOQWNQSA-N 436.892 4.568 0 40 IJAB CC(C)NC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 13683950 BQGUGEREDDRUQF-UHFFFAOYSA-N 447.373 4.902 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1OC 16127232 BPCFVZUNISGUJY-UHFFFAOYSA-N 426.519 4.781 0 40 IJAB C[C@H](Sc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1F 16931042 SKPFGARUFCSHDX-NEPJUHHUSA-N 426.307 4.639 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc1 17087087 MQHZQNGUINTJEP-UHFFFAOYSA-N 430.533 4.774 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(c2cc(C(F)(F)F)c3c(C)noc3n2)CC1 19564704 HJOPXPCWRRCDQQ-UHFFFAOYSA-N 447.457 4.897 0 40 IJAB Cc1nc2c(C)cccn2c1CN1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1F 19713833 RQILGIJBBXJCNB-PKTZIBPZSA-N 434.559 4.636 0 40 IJAB O=C(COC(=O)Cc1sc(-c2ccccc2)nc1-c1cccs1)NCc1ccco1 20854203 HYNQYBWUYBFSMF-UHFFFAOYSA-N 438.530 4.534 0 40 IJAB COc1ccc(CNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccc(C)cc2)cc1 21361333 DPETVOBANWASPO-UHFFFAOYSA-N 427.504 4.976 0 40 IJAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCc1cccs1 21674857 RLHPFXIPVVESKX-LBPRGKRZSA-N 427.576 4.510 0 40 IJAB C[C@H](OC(=O)CCc1nc(-c2ccsc2)no1)C(=O)Nc1ccccc1-c1ccccc1 22016928 JEEMENUHYUKSBC-INIZCTEOSA-N 447.516 4.968 0 40 IJAB COc1cccc(NC(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)c1OC 22503243 ZJOKOCDPWAONNI-UHFFFAOYSA-N 431.492 4.941 0 40 IJAB Cc1ccc(-n2ncc3c(C(C)C)nnc(SCC(=O)NCc4ccco4)c32)cc1C 23137813 KIQPXZFHNSEIAJ-UHFFFAOYSA-N 435.553 4.557 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 23480955 HKVAMJAQWFSPFE-UHFFFAOYSA-N 435.376 4.653 0 40 IJAB Cc1cccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)c1 27019659 CPKLRXUXHUSFON-QHCPKHFHSA-N 427.504 4.608 0 40 IJAB Cc1ccccc1C(=O)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 27663505 LMTAZSRLABHLCI-IBGZPJMESA-N 443.952 4.738 0 40 IJAB C[S@@](=O)Cc1cccc(C(=O)/N=c2/sccn2Cc2ccc(Cl)cc2Cl)c1 31086821 VNGJAPKXPVWBBB-JUTYNXCLSA-N 439.389 4.524 0 40 IJAB CCOc1ccccc1C(=O)NCCCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 31391339 YFBXIBNHGIFIQS-LJQANCHMSA-N 437.565 4.569 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCCc2ccccc21 44886054 XFBUQEATFQVWLW-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CC=CC[C@H]1c1nc3ccccc3s1)CC2 48302531 RQNSQXKYTQEQQF-RTBURBONSA-N 434.561 4.948 0 40 IJAB O=C(CNc1ccc(Br)cc1F)N1N=C(c2ccco2)C[C@H]1c1ccco1 58381769 HWGAQWXZBAIPEO-INIZCTEOSA-N 432.249 4.564 0 40 IJAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3ccc(C)cc3Cl)oc12 67294109 AONPJYNFEVTQOS-BTAOAOQOSA-N 426.900 4.544 0 40 IJAB COc1cc2c(cc1CN1CCC[C@@H]1c1cccc(Nc3nc(C)cs3)n1)OCCO2 72375794 VCSCOHZWEZWJOK-GOSISDBHSA-N 438.553 4.707 0 40 IJAB Fc1ccc(-c2cnc3c(c2)[C@H](N2CCCC2)n2nc(-c4cccnc4)nc2S3)cc1 72396323 WIIOYPMBHRNIEK-JOCHJYFZSA-N 430.512 4.649 0 40 IJAB COCCn1ccc2c(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)cccc21 95479740 GTRJBCYSWVSSNW-UHFFFAOYSA-N 429.561 4.557 0 40 IJAB CCC(CC)[C@@H]1C[C@H](NC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CCO1 95993992 MSCMJAOKTIGABD-PDXXHEQOSA-N 444.616 4.569 0 40 IJAB COc1ccccc1S(=O)(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 208006595 OEZVVUFXEZAEKC-UHFFFAOYSA-N 438.534 4.758 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220259826 ZYKDXNJCRAIOEH-LBPRGKRZSA-N 447.409 4.899 0 40 IJAB CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220700768 KMJBUYNNIYVUHO-GOSISDBHSA-N 445.368 4.575 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@@H](CC)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 222649067 XLCZUYSPQNMQNM-QHCPKHFHSA-N 430.614 4.680 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 222809010 GRLSOSKILGTRFF-SFHVURJKSA-N 430.976 4.831 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223456740 VRFSHCQAPWBYJZ-VWLOTQADSA-N 432.539 4.535 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 223887083 WMZBFTNKSHRCAL-CQSZACIVSA-N 425.331 4.619 0 40 IJAB O=C(COc1cccc2c1CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 223982511 LEWSYJJWBQOTPN-UHFFFAOYSA-N 440.587 4.878 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1 224109211 QUQZZTAYZYQGPY-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 224226436 DJLVLKKEMSNBBR-QHCPKHFHSA-N 426.626 4.789 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 224663491 WQMAUUZUJFJKHR-KRWDZBQOSA-N 434.939 4.580 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224669894 QFVAMJPQNBGQOV-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224767181 DAZWBUGAXUOCPR-LJQANCHMSA-N 430.976 4.588 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccccc1-c1ccccc1 224902076 DJUXMVJNSVHWSE-UHFFFAOYSA-N 426.582 4.516 0 40 IJAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCc3ccncc3)CCOCC2)c1 257239970 HRPSQUBOUFYHIL-UHFFFAOYSA-N 434.511 4.552 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1)N1CCCCC1 408586811 BZLRKLDXCNBLNK-UHFFFAOYSA-N 427.448 4.524 0 40 IJAB COc1ccc(C2=N/C(=C/c3ccncc3)C(=O)N2c2cccc(Br)c2)cc1 408847219 UFMUPILPJFCIPJ-DEDYPNTBSA-N 434.293 4.687 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O)NCc1ccco1 409208197 AEPZNWBPYWSBKE-ZDLGFXPLSA-N 442.880 4.546 0 40 IJAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1C(C)C 409209986 KEMLJEWFMLOLPY-DEFALTHMSA-N 430.570 4.564 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409330839 MFUOLEPUOSIMHU-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 409393059 VDKKBLQOUPKRTB-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB Brc1ccc(OCc2nn3c(CSCc4ccccc4)nnc3s2)cc1 1501040043 YBMZCJDVBDHZAU-UHFFFAOYSA-N 447.383 4.961 0 40 IJAB Cc1cc(NC(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2F)cnc1C(F)F 1675406118 RXVVFCYOBJJGAI-UHFFFAOYSA-N 438.450 4.813 0 40 IJAB O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccc(Cl)c1 683819 ROCOAVCIMDUCSA-UHFFFAOYSA-N 427.888 4.858 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1Cl 881951 YQCLOIDPFIXMSX-UHFFFAOYSA-N 439.924 4.728 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(N)cc3C)n2-c2ccccc2)c1 930595 OTGKGHQTKMEFED-UHFFFAOYSA-N 429.549 4.864 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1 1357309 XSZKSCPCTWTYQL-HSZRJFAPSA-N 448.592 4.910 0 40 IJAB COc1cccc(Oc2coc3cc(OC(=O)c4c(OC)cccc4OC)ccc3c2=O)c1 2104748 ZDKPKMDDQWBXJU-UHFFFAOYSA-N 448.427 4.830 0 40 IJAB biogenic O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)Nc1cccc(Br)c1 2617099 IPNIQTFWVCSTNU-UHFFFAOYSA-N 440.293 4.824 0 40 IJAB COc1ccccc1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1 2797023 XEAZADCBJRPTQK-UHFFFAOYSA-N 448.486 4.718 0 40 IJAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 3426190 HZEYJVMKGGQBFY-UHFFFAOYSA-N 426.321 4.584 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)cc1 6348620 IEBHDAIVIYGGGS-QHCPKHFHSA-N 435.549 4.558 0 40 IJAB COCCNc1nnc(S[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)s1 8850747 AKYXPNZVOLFDNF-SSDOTTSWSA-N 441.793 4.676 0 40 IJAB Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(SCc3ccc(Cl)cc3)nn12 9130438 HVJKMLTVDFNGML-UHFFFAOYSA-N 427.892 4.770 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nc(-c3cccs3)n[nH]2)cc1 9222858 KPFVQZZSXDVNLF-UHFFFAOYSA-N 442.591 4.929 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1 9372350 KQOPMFDGJMZAOX-UHFFFAOYSA-N 428.561 4.575 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 9632112 LXULTMSIXNQBBS-UHFFFAOYSA-N 445.972 4.754 0 40 IJAB CCCCn1nc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c2ccccc2c1=O 9640509 ISZLOMLWWSRXLP-UHFFFAOYSA-N 446.532 4.775 0 40 IJAB Clc1ccccc1-n1c(SCc2nc(-c3cccs3)no2)nnc1N1CCCC1 9780336 NSEIESPSEILGPT-UHFFFAOYSA-N 444.973 4.925 0 40 IJAB CCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc(OCC)cc4)on3)sc2c1 10232774 IFKGANMLGZZENN-UHFFFAOYSA-N 437.477 4.779 0 40 IJAB Cn1c(SCC(=O)N(Cc2ccccc2)Cc2ccco2)nnc1-c1ccc(F)cc1 10495491 FBDBVBZPNSVMHC-UHFFFAOYSA-N 436.512 4.535 0 40 IJAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)cc1 12414880 JIHYXQGTMNWUEM-UHFFFAOYSA-N 431.535 4.710 0 40 IJAB CCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccccc2c1=O 12415705 IOVHHXXFBIKMTQ-UHFFFAOYSA-N 432.427 4.778 0 40 IJAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1 12645840 HYUJWRVJBMOVIR-IBGZPJMESA-N 439.606 4.917 0 40 IJAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CCCC2)cc1 12873438 ZWSKCXAOZGGHLB-QFIPXVFZSA-N 440.613 4.676 0 40 IJAB CCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)c1C 13038650 DDGVANDHQUWKPR-VAWYXSNFSA-N 425.916 4.712 0 40 IJAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 13120031 HMHLDYJYKYOIMH-SANMLTNESA-N 440.543 4.535 0 40 IJAB CCc1cccc2cc3c(N)c(C(=O)Nc4ccc(N5CCOCC5)cc4)sc3nc12 13564165 XFDJAGOUEBHRTG-UHFFFAOYSA-N 432.549 4.683 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)cc3cc(OC)c(OC)cc23)cc1 13564564 IAMSSUBBDFVPIQ-NRFANRHFSA-N 435.520 4.832 0 40 IJAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN1C(=O)Cc1c(F)cccc1Cl 13565255 KBMFNQRCRLSODX-IBGZPJMESA-N 444.963 4.806 0 40 IJAB O=C(CN(Cc1cccs1)Cc1cccs1)Nc1cc(Cl)ccc1-n1cncn1 14017690 LPCWHTMIZQDKPJ-UHFFFAOYSA-N 443.985 4.685 0 40 IJAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN(C)Cc1ccco1 14139443 HKVHXPZRHWKNMH-UHFFFAOYSA-N 432.929 4.909 0 40 IJAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 15947159 VZQGYLZXDXEXJU-IBGZPJMESA-N 439.562 4.836 0 40 IJAB CCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 17095453 VPKCKFASRBDMIN-SJORKVTESA-N 427.522 4.896 0 40 IJAB Cc1nnc(NC(=O)[C@@H](C)Sc2ccc(NC(=S)Nc3ccccc3)cc2)s1 17096650 GYGZXLGECAQNNB-GFCCVEGCSA-N 429.596 4.775 0 40 IJAB CSc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)cc1 19352327 ZQMVMXQISZULLE-KRWDZBQOSA-N 435.545 4.945 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN(Cc4ccc(F)cc4)C[C@H]32)cc1 19557322 YCUHZALRZGZEBF-QKDODKLFSA-N 444.550 4.965 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)c3ccccc3F)cc2)c1C 19558673 DYIJATGYMBTHFG-UHFFFAOYSA-N 445.498 4.551 0 40 IJAB CO[C@H]1CCC[C@@H](C(=O)N2CCC(n3c(C(C)C)nc4sc(C)c(C)c4c3=O)CC2)C1 19561169 ZKDDMZZQHXMWCX-MJGOQNOKSA-N 445.629 4.567 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cc(C3CCCCC3)no2)CCN(Cc2ccc3ncccc3c2)C1 19739191 MFPGRKDRJROJPQ-HHHXNRCGSA-N 446.595 4.794 0 40 IJAB CCOC(=O)C1=C(c2ccc(F)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 21005741 SFVYCVSRZJCIAE-HSZRJFAPSA-N 429.451 4.870 0 40 IJAB Cc1cc(C)c2[nH]c(CSc3nnc(NC(=O)C4CCCCC4)s3)cc(=O)c2c1 21099246 LPGISBGJCJSMEM-UHFFFAOYSA-N 428.583 4.808 0 40 IJAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccccc3C)N2C1=O 21936231 YWERSVVMNOFWCJ-WOJBJXKFSA-N 434.565 4.904 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CC(c1ccccc1)c1ccccc1 23221596 NALCCTZEAGOLCZ-IBGZPJMESA-N 442.515 4.516 0 40 IJAB COc1ccc2c(c1)CCCN2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1OC 23493818 LWXXXVLBEUAQBM-UHFFFAOYSA-N 431.414 4.501 0 40 IJAB O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCO[C@@H](c2ccccc2)C1 27914563 FHXXBITYJHIXBG-GOSISDBHSA-N 435.833 4.758 0 40 IJAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1 30865788 ZEEOONBQCBCXTI-OAHLLOKOSA-N 438.952 4.535 0 40 IJAB COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)C3CCCC3)C=C2C)cc1 30880713 QSUJIYAZJWDEJK-LSQMVHIFSA-N 440.628 4.863 0 40 IJAB biogenic,in-vitro Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)Cc1ccccc1N1CCOCC1 31506662 MZVISJMXUJOAEU-UHFFFAOYSA-N 443.906 4.551 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c(C)c1 33370190 QBKUYCLHUBFOQM-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1cc(OC)c(Cl)cc1OC 49005593 OXRUYWRCYFTIEC-UHFFFAOYSA-N 428.920 4.834 0 40 IJAB Cc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)cc2=O)c(Br)c1 57526989 HGRONUUQXSBZEY-UHFFFAOYSA-N 446.732 4.582 0 40 IJAB CCCOc1ccccc1Oc1ncccc1CNC(=O)NCC(C)(C)N1CCCCC1 58162607 KPMPJKKCVLGNAL-UHFFFAOYSA-N 440.588 4.726 0 40 IJAB Cc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H](C)c2ccc(OC(C)C)cc2)n1 72373255 SSDYWSWVRLNLAT-KRWDZBQOSA-N 429.524 4.504 0 40 IJAB CC[C@H](C(=O)N1CCC(c2ccc(Nc3ccccn3)cn2)CC1)n1cnc2ccccc21 72374267 NUMZJPLQKFUMAB-HSZRJFAPSA-N 440.551 4.927 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@@](C)(O)c2ccc(-c3ccccc3)cc2)c1 77184232 QJDPTEIGMMHWOI-HSZRJFAPSA-N 440.337 4.762 0 40 IJAB CCN(C(=O)c1ccc(F)cc1I)[C@H](C)Cc1ccc(OC)cc1 78720297 XSKNFWYTEQOJPS-CYBMUJFWSA-N 441.284 4.532 0 40 IJAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4c2ccc(C)o2)cc1 85879852 NTHXEBXJZSNKIR-INIZCTEOSA-N 432.428 4.820 0 40 IJAB biogenic CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cc(Cl)cc3c2OCOC3)S1 96116683 NZFNCZMJHHAUTC-RDTXWAMCSA-N 449.960 4.713 0 40 IJAB Cc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 100761940 QMADIFSEVWNINS-PUZFROQSSA-N 449.503 4.740 0 40 IJAB CC[C@H](NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S)nc2c1)c1ccc(C)cc1 103561028 FWAAIZWBCVTNAE-FQEVSTJZSA-N 433.533 4.516 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118916628 FWCXELAAYFYCSR-KIWLMTJQSA-N 432.645 4.765 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220717677 NOOAPFLHFPICRI-MRXNPFEDSA-N 448.894 4.851 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222583197 QOZRYBHTMVUZPK-SANMLTNESA-N 446.566 4.707 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222643056 FPTABWIDHATCHT-OAQYLSRUSA-N 448.966 4.807 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 222763875 KMSWOENIWLTCCI-UHFFFAOYSA-N 444.556 4.736 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 222919951 QXXWMVALPWIGAZ-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)c(C)c1 223067981 FGICTCHZOFSPTQ-FCHUYYIVSA-N 441.000 4.843 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 223236228 GQBYYKGHBJSNCK-IBGZPJMESA-N 430.976 4.669 0 40 IJAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223357374 URTUWEFQEQZPFK-PKTZIBPZSA-N 430.533 4.647 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)nc1 223373676 HUXJLASZEDPWFW-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 223401530 QJXQTHXTTHNZOX-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1Cc1ccco1 223453003 LYTLVOXKUOYQHM-ZEQRLZLVSA-N 443.576 4.709 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 223489825 SUPOZVIBUUFUCZ-FQEVSTJZSA-N 446.613 4.613 0 40 IJAB CCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223804043 WCKVMCBXKRBYAN-DYESRHJHSA-N 445.401 4.714 0 40 IJAB Cc1c(Br)cnc(NC(=S)N[C@H](C)c2ccccc2)c1Br 223956094 CDOPZPXTQDNDSE-SNVBAGLBSA-N 429.181 4.963 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccs3)cc2)cc1 224086534 XGVOYBMTMKGDKM-UHFFFAOYSA-N 432.592 4.543 0 40 IJAB CCN(c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1ccccc1 224364892 NQHSJAKYZOEJDF-UHFFFAOYSA-N 438.593 4.600 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)c1 224526224 PLDLUQFZIXZUGP-DNQXCXABSA-N 441.560 4.761 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225494103 BHXJLVBVLXDEKH-REWPJTCUSA-N 426.626 4.950 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)cc1 225677564 MUFWLBGUXMFYHN-LJQANCHMSA-N 430.589 4.806 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 225746516 AFTGUSMNFVDTLA-HHHXNRCGSA-N 442.603 4.950 0 40 IJAB Cc1nc(Nc2cccc(C3CCN(C(=O)c4n[nH]c5c4CCCC5)CC3)n2)sc1C 257232645 GLURJBJQYNWHJO-UHFFFAOYSA-N 436.585 4.520 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257249177 JHDOWOIHOCYQNW-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB Cc1nc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)co1 257259611 KZCJMHLVEJLAOJ-UHFFFAOYSA-N 447.579 4.693 0 40 IJAB COc1ccccc1CCC(=O)N1CCC[C@H](c2cc(Nc3nccs3)cc(C)n2)C1 257285399 PGXXZOCYVDUAGW-IBGZPJMESA-N 436.581 4.938 0 40 IJAB Cc1nc([C@H]2CCN(Cc3ccc(F)cc3)C2)nc(C)c1CC(=O)Nc1ccccc1F 257315056 UZSUORCLWOWFRP-IBGZPJMESA-N 436.506 4.542 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc4ccc(F)cc4[nH]3)C2)o1 257330638 XPGIDDAEUXXFOH-SFHVURJKSA-N 433.483 4.914 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccccc3)n2)C1 260712540 ITKLKFHPVVNFDN-OALUTQOASA-N 438.645 4.578 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)c(C)c1 408552654 MMWPQVXEBPUFJA-GOSISDBHSA-N 434.989 4.613 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(-c3cccc(Br)c3)o2)C(=O)O)n[nH]1 408632602 RTUUKVFAUAQTHH-GDNBJRDFSA-N 434.315 4.998 0 40 IJAB Cc1ccc(C)c(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)c1 408669110 WMIHBYRAMCLXGN-UHFFFAOYSA-N 436.430 4.613 0 40 IJAB Cc1ccc(SCCNC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1 408867906 MLENQMRSSGQLSQ-UHFFFAOYSA-N 445.632 4.839 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2[C@H](C)CCC[C@H]2[C@@]1(O)C(F)(F)F 409181581 DHJVMUIRWHWTGO-SKCRNORWSA-N 439.261 4.646 0 40 IJAB O=C(NC1CCN(C[C@H]2CCOC2)CC1)c1cc(Cl)ccc1Sc1ccccc1 558501217 YECKHFNYVQECRE-QGZVFWFLSA-N 431.001 4.722 0 40 IJAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)C1CCC(F)(F)CC1)C2 643559638 VUISOKNYXQOGJH-DEOSSOPVSA-N 448.554 4.804 0 40 IJAB CN1C(=O)N(c2cccc(NC(=O)c3ccoc3)c2)C(=O)[C@H]1c1cccc(Cl)c1Cl 1615610582 LQKAYNQKBDDFIE-GOSISDBHSA-N 444.274 4.978 0 40 IJAB CCOc1ccc(NC(=O)/C(=C/c2cccc(OC)c2OC)NC(=O)c2ccccc2)cc1 971173 UTAQVIQXAGOIOC-XLNRJJMWSA-N 446.503 4.512 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)cc2)cc1 991676 VETPJQUFJYETMC-UHFFFAOYSA-N 426.472 4.896 0 40 IJAB O=C(NC1CCCC1)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc2c(c1)CCC2 1379952 QUKPGHRARUCGIT-DEOSSOPVSA-N 429.520 4.610 0 40 IJAB O=C1C[C@@H](Sc2ncc(C(F)(F)F)cc2Cl)C(=O)N1c1ccc(Cl)cc1F 1397399 ZFDRLBJSLWNNAK-GFCCVEGCSA-N 439.217 4.971 0 40 IJAB CC(C)n1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 2640352 PQLAKXXPCSEGSO-UHFFFAOYSA-N 448.013 4.590 0 40 IJAB O=c1cc(CSc2nnc3c(Cl)cc(Cl)cn23)nc2sc3ccccc3n12 3426820 DVWQMPBXDGDKBH-UHFFFAOYSA-N 434.333 4.551 0 40 IJAB O=P1(Oc2ccccc2)N2CCCCN2P(=O)(Oc2ccccc2)N2CCCCN21 3851129 QEJKHQPVRYJUOZ-UHFFFAOYSA-N 448.400 5.000 0 40 IJAB biogenic CCN(Cc1ccccc1)C(=O)CCc1nc2cc(Cl)ccc2n(CC(C)C)c1=O 6670251 WNAMCKFAHCVDMR-UHFFFAOYSA-N 425.960 4.687 0 40 IJAB CCOc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810246 BHWNXPDLUVZRLT-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCc3ccc(Br)cc3F)o2)c1 9245264 BCDQYTRFYZJZAI-UHFFFAOYSA-N 425.279 4.948 0 40 IJAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@H](c1ccccc1)N2 9344922 YAQRYNCTSOAIAN-RTWAWAEBSA-N 425.492 4.685 0 40 IJAB CCc1cccc(CC)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SC(C)C 9390727 QCTHDYUQMYXSSP-UHFFFAOYSA-N 438.597 4.831 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Nc2ccccc2)c1 9493678 LRBFAXLQRYGLOY-UHFFFAOYSA-N 425.510 4.554 0 40 IJAB Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccccc1F 9582431 QKKUENZBUFMZLD-UHFFFAOYSA-N 439.343 4.526 0 40 IJAB CC(C)c1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)s2)cc1 9591504 BXXUFCJGOQBCNT-INIZCTEOSA-N 426.567 4.633 0 40 IJAB Cc1sc2nc(SCC(=O)NCC(C)C)n(-c3ccc(Cl)cc3)c(=O)c2c1C 9666929 CFWVCWFDEAVIHJ-UHFFFAOYSA-N 436.002 4.582 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)c1 11614373 QGIXPMBJTUWQLI-JOCHJYFZSA-N 430.460 4.936 0 40 IJAB CN(C)CCN(C(=O)CCSc1ccc(F)cc1)c1nc2c(F)cc(F)cc2s1 12342183 IBDNIRGQSISIQA-UHFFFAOYSA-N 439.528 4.791 0 40 IJAB O=C(CCCc1nc2ccccc2s1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12393192 XPKJXDLUJPTFRK-UHFFFAOYSA-N 447.526 4.982 0 40 IJAB Cc1nc(C)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)c2cc(O)nc(C(C)C)n2)s1 12671180 VABQRUFFEZSOFR-SFHVURJKSA-N 435.553 4.574 0 40 IJAB C[C@@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)N1CCc2ccccc21 12925622 SFHBQMUIXIIDLB-MRXNPFEDSA-N 425.550 4.529 0 40 IJAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NC[C@@H](c2ccco2)N(C)C)cc1 13008788 MMCXOQXYBKJPIB-QHCPKHFHSA-N 449.526 4.927 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2C(C)C)c(C)c1 13568865 BIPDXTGGHPCNKP-UHFFFAOYSA-N 428.533 4.925 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)c1 13870587 NFZKYACGZQESGZ-HNNXBMFYSA-N 430.961 4.956 0 40 IJAB O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(-c2nc3ccccc3s2)cc1 14682855 KWWIBCUZHDLZJH-UHFFFAOYSA-N 426.501 4.702 0 40 IJAB COc1ccc(N2CN=C(c3ccccc3)N=C2SCC(=O)Nc2ccccc2C)cc1 15860619 NUXRFPPJWPTSJV-UHFFFAOYSA-N 444.560 4.956 0 40 IJAB CCc1c(C)nc(-n2nc(C)cc2NC(=O)CC(c2ccccc2)c2ccccc2)nc1O 15881344 DWWDBGRQHVADQG-UHFFFAOYSA-N 441.535 4.708 0 40 IJAB Cc1cc(NC(=O)CSCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)no1 15927690 APFCVDCMWGMUQT-UHFFFAOYSA-N 439.581 4.761 0 40 IJAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)c1 16215199 VAEATWHJYROZSY-RQZCQDPDSA-N 438.427 4.829 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 16491408 AREKFBAJELZVBQ-UHFFFAOYSA-N 440.487 4.668 0 40 IJAB Cc1nc2sc([C@H](c3ccc(Br)cc3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 17144193 BFGPWIUEHZHZRY-OZVIIMIRSA-N 435.391 4.635 0 40 IJAB COc1ccc(OCC(=O)NC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1 18074559 CBWIDXBMZCXKKP-HSZRJFAPSA-N 430.504 4.512 0 40 IJAB C[C@H]1Cc2cc(CN3CCC([C@H](NC(=O)c4cccs4)c4ccccn4)CC3)ccc2O1 19498180 USYBJAWRWPWPSO-BVZFJXPGSA-N 447.604 4.850 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 19634332 JBINVYBWEJICGN-YVZJPGBNSA-N 441.549 4.894 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)Cc2ccccc2)CC1 19700386 FCSONTXILFVQDQ-UHFFFAOYSA-N 440.587 4.802 0 40 IJAB O=C(c1cc2ccc(F)cc2[nH]1)N1CCC[C@@]2(CC=CCN(CCc3ccccc3)C2=O)C1 19742611 GJCURMPDMDWVFA-MHZLTWQESA-N 445.538 4.561 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 20063431 BMHYRHWGLRKOOD-UHFFFAOYSA-N 438.936 4.826 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1C 20766764 UPQGSAMKWZXXLP-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 21913974 OOGMABWOILSSQL-VGSWGCGISA-N 431.561 4.756 0 40 IJAB O=c1cc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)nc2sc3c(n12)CCCC3 23845829 MCRXEAMAKMLJDV-OAHLLOKOSA-N 436.606 4.624 0 40 IJAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc1C 27019978 PJNRVXDVWDACFK-RQOTYCFOSA-N 439.515 4.699 0 40 IJAB COc1cc(/C=C2/S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc(OC)c1OC 35647616 GYLLNGSBVXMGIO-LZYBPNLTSA-N 439.320 4.911 0 40 IJAB CN(Cc1ccco1)C(=O)CSc1nnc(Nc2ccc(SC(F)F)cc2)s1 36821026 WBCLMCGZBLHFSN-UHFFFAOYSA-N 442.538 4.940 0 40 IJAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(C(C)(C)C)cc2Br)C[C@H]1C(=O)O 42783092 BKVWCEHUQPVLRJ-ZFWWWQNUSA-N 442.350 4.588 0 40 IJAB C=Cc1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2cccn3c(C)nnc23)cc1 49405217 OOASQDJTEZOWMB-UHFFFAOYSA-N 438.940 4.730 0 40 IJAB Cc1cccnc1Nc1nccc([C@@H]2CCCN(C(=O)c3[nH]c4ccc(F)cc4c3C)C2)n1 72379941 UAKYOBXCHHMOKJ-QGZVFWFLSA-N 444.514 4.872 0 40 IJAB CCOC(=O)C[C@H](O)C[C@H](O)/C=C\c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 85475855 MAUQAXOHCVNUMX-FCQWRXHTSA-N 449.522 4.997 0 40 IJAB COc1ccc(C)cc1NC(=O)COc1c(Cl)cc(Br)cc1C(C)=O 95428479 IVNGGTRSFJHRKK-UHFFFAOYSA-N 426.694 4.640 0 40 IJAB COc1cc([C@H]2SC(C)=Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc(OC)c1OC 95478042 BIRKSJKFKIWXDT-IFXJQAMLSA-N 447.557 4.631 0 40 IJAB Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCCC1)c1ccccc1O2 96242961 APIJUIZXCMKSTR-NRFANRHFSA-N 432.564 4.549 0 40 IJAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Cl)cc12 100889962 VEVNXOADTPNPEO-UWVAXJGDSA-N 437.348 4.717 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 101354195 DNHGYXRLAJRCGN-HXUWFJFHSA-N 425.532 4.682 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(Br)cc4)c3)C(=O)[C@H]2C1 102644492 FCVOJQGHGGDHIQ-ZNOIYHFQSA-N 442.309 4.594 0 40 IJAB COc1ccccc1NC(=O)c1ccc(CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 113963697 INZCXOQAYKJVQL-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB CC[Sn](CC)(n1c(C)nc2ccccc21)n1c(C)nc2ccccc21 195904907 BKIPDWRXZXNJKU-UHFFFAOYSA-N 439.151 4.881 0 40 IJAB O=C(O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1 214439240 CGVGEDUYKWGWOT-FRKPEAEDSA-N 438.288 4.693 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)Oc1ccc(Br)cc1 219689696 RJJGNFQIORJIDJ-UGSOOPFHSA-N 434.330 4.644 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2c(Cl)cccc2Cl)cc1 223047491 NQXINHXIJNQLNT-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 223068612 OOLVAHZSDCAGHP-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 223081374 AVUXFUIGWPFQBO-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 223240856 MYOIFUKFRUXJFL-FCHUYYIVSA-N 438.622 4.750 0 40 IJAB Cc1ccc(CSCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1 223338697 RZUXIAPKKHWSEN-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1Cc1ccco1 223527347 PARVLEFNDZTPRE-DNQXCXABSA-N 443.576 4.709 0 40 IJAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1 223550126 RWLWTBGKHUFLCU-SANMLTNESA-N 430.548 4.882 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 223589864 GNFKHNRMRWFNRZ-UHFFFAOYSA-N 431.583 4.577 0 40 IJAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1)c1ccccc1C 223987453 PPFVVIIOKBBOID-HSZRJFAPSA-N 438.549 4.686 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 224072331 WGGCJUSQHFDJIH-XMMPIXPASA-N 440.653 4.994 0 40 IJAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 224177828 ZSSWJKPLWRBKTM-XZOQPEGZSA-N 440.528 4.748 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 224182605 IKFMYFAZHZDTFH-HSZRJFAPSA-N 426.626 4.789 0 40 IJAB CC(C)c1ccc(OCC(=O)NCCOc2ccc(Cl)cc2)c(Br)c1 224249393 JQXCWABIJGOLSY-UHFFFAOYSA-N 426.738 4.800 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)ccc1Cl 224551430 CZVPVYNTBQCDQE-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)c1 224657838 DHNQJDLQDGHXEV-UHFFFAOYSA-N 436.577 4.740 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccc(Oc2ccccc2)cc1 224705925 XFUPUKBQOHZHAK-UHFFFAOYSA-N 442.581 4.642 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 225390994 SLYZKMNSSZJALT-QFIPXVFZSA-N 428.598 4.511 0 40 IJAB COc1ccc(CCC(=O)NCc2cccnc2-c2ccsc2)cc1Br 225645880 BREXNWGSCQTECS-UHFFFAOYSA-N 431.355 4.830 0 40 IJAB CCOc1ccc2nc(NC(=O)c3cnc(OC4CCOCC4)c(Cl)c3)sc2c1 239611760 FDRXWMNMSDMPDL-UHFFFAOYSA-N 433.917 4.554 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)N1CCC(c2cncc(Nc3cccc(C)n3)n2)CC1 257240332 HTASITYPYZBCLH-NRFANRHFSA-N 449.530 4.626 0 40 IJAB O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1cccc(F)c1Oc1ccccc1 257264366 LUBQPHUZYNUIIC-UHFFFAOYSA-N 439.386 4.756 0 40 IJAB Cc1nc([C@H]2CCCN(CCc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 257288270 PTOMRKJROPHPGV-QFIPXVFZSA-N 446.570 4.836 0 40 IJAB COC(=O)c1c(NC(=O)CSCc2ccc(Br)cc2)sc2c1CCC2 408564648 ZNERQZSGDPGQDA-UHFFFAOYSA-N 440.384 4.658 0 40 IJAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)c2)o1 408599872 NJDZDZLHTLIUPG-UHFFFAOYSA-N 449.793 4.809 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CNc3ccccc3Br)C2=O)cc1OC 408727951 STTXSVZHDJLNLV-LICLKQGHSA-N 449.326 4.572 0 40 IJAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OC(C)C)c(Br)c3)C2=O)c1 409248067 FUCBLNOHYILIFK-WOJGMQOQSA-N 429.314 4.638 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3ccc(C)cc3)Cc3ccccc31)N2C 643577535 RSDQSUFTKKFGDN-RPBOFIJWSA-N 447.623 4.566 0 40 IJAB Cc1c(NC(=O)NC(C)(C)c2ccc(Br)cc2)nnn1Cc1ccccc1F 670051191 QAOAQVCNDSQBNV-UHFFFAOYSA-N 446.324 4.593 0 40 IJAB CCn1cc([C@@H]2CSCCN2C(=O)c2ccc(Oc3ccc(F)cc3F)cc2)cn1 683360441 JWCPLQMCAIICQO-FQEVSTJZSA-N 429.492 4.904 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnc3c(-c4ccccc4)c(C)nn3c2-c2ccccc2)cc1 1548338207 FZLJVONQHRYWRO-UHFFFAOYSA-N 440.528 4.908 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2041551018 FWCXELAAYFYCSR-XWEPOHSLSA-N 432.645 4.765 0 40 IJAB CCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)CC 892314 JHBNWDVCVKXZGR-UHFFFAOYSA-N 435.318 4.847 0 40 IJAB Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)c1ccncc1 1359505 BMDMANUJYHSBTJ-UHFFFAOYSA-N 425.532 4.733 0 40 IJAB COc1cccc(C(=O)N(Cc2ccccc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 1366564 MCWFKWFTOCZMGP-UHFFFAOYSA-N 426.516 4.996 0 40 IJAB Cc1cc(C)c(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c(C)c1 1380595 KMKGDPVCNRCSDU-UHFFFAOYSA-N 445.489 4.651 0 40 IJAB CCc1c(C)c2ccc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 2216288 QBEXDVVNNUJYMV-UHFFFAOYSA-N 443.540 4.900 0 40 IJAB O=C(C[C@@H](C(=O)O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(C2CCCCC2)cc1 4117572 SNPHNXJMRUKHHA-DEOSSOPVSA-N 438.543 4.722 0 40 IJAB COc1ccc([C@H](CNC(=O)COc2cc(C)c(Cl)c(C)c2)N2CCCCC2)cc1 6744548 MGDLHFQNAXZSDE-QFIPXVFZSA-N 430.976 4.688 0 40 IJAB C[C@H](NC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1)c1ccccc1 8852373 NARNCKUTNUAERG-AWEZNQCLSA-N 445.997 4.947 0 40 IJAB CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1Cl 8925881 ISNFMQGTGHQQNS-UHFFFAOYSA-N 439.339 4.753 0 40 IJAB CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1 9119772 CNROTUFVHCKAKQ-JOCHJYFZSA-N 441.531 4.567 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1sccc1-c1ccccc1 9125638 GGHIUJGKHPMVRL-UHFFFAOYSA-N 441.559 4.925 0 40 IJAB CC(C)COc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9190703 OVFOCFRYPMGKMH-HSZRJFAPSA-N 443.609 4.674 0 40 IJAB FC(F)(F)c1nc2ccccc2n1Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2 9191617 MEJZPPWTCATXQR-UHFFFAOYSA-N 448.861 4.706 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2 9239431 AHEJWHYLTVOSON-PMACEKPBSA-N 441.988 4.899 0 40 IJAB COc1ccc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)cc1 9243697 OIOHDCTUDLBBJY-DEOSSOPVSA-N 440.503 4.548 0 40 IJAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)cc1 9364842 JTZGCJDODHNLPW-UHFFFAOYSA-N 442.566 4.537 0 40 IJAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 9498489 LIEDUXGSSODNCD-FOIQADDNSA-N 441.528 4.635 0 40 IJAB COCCN(CCOC)c1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 9531142 UIZFCSJAOCSPIX-UHFFFAOYSA-N 436.943 4.840 0 40 IJAB CCc1cc2c(CSc3nnc(-c4ccc(Cl)cc4)n3C)cc(=O)oc2cc1O 9532480 WWTPNKXVLIDAPJ-UHFFFAOYSA-N 427.913 4.802 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N[C@@H](c2ccccc2)c2cccs2)c1 9580430 QIUMSRDWUJNJBT-BWKNWUBXSA-N 436.577 4.808 0 40 IJAB O=C(/C(=C/c1cccc(OCc2ccccc2)c1)c1nc2ccccc2[nH]1)N1CCOCC1 9631515 XXLPILHRFSZUJU-PTGBLXJZSA-N 439.515 4.541 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)N(C)Cc4ccc5c(c4)OCO5)sc32)cc1 9712966 MFJSDLXVQKBQFF-UHFFFAOYSA-N 433.533 4.764 0 40 IJAB CCc1ccc(C(=O)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)cc1 9835700 GNLAAPRNEYQQSH-UHFFFAOYSA-N 426.516 4.544 0 40 IJAB CC(C)Cn1nc([C@H](Cc2ccccc2)NC(=O)Cc2ccccc2F)c2cccnc21 12236310 WZQDZVOKNMQMNS-QHCPKHFHSA-N 430.527 4.869 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3ccc(COc4ccc(C)cc4)o3)cc2C)CC1 12528016 CHCZDMXLWKWGCA-UHFFFAOYSA-N 433.552 4.870 0 40 IJAB O=C(Cc1csc(-c2ccccc2Cl)n1)NCc1ccccc1CN1CCCC1 12595125 XVSVHYKQHBMNCU-UHFFFAOYSA-N 425.985 4.918 0 40 IJAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(C)ccc2C)cc1 12637060 UPCPWGGOZDBUDO-OAQYLSRUSA-N 436.581 4.766 0 40 IJAB O=C(Nc1ncc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1)c1cnccn1 12769309 PAMICXWTFHFHPH-UHFFFAOYSA-N 432.349 4.814 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccccc1Cl 12870844 LPWLNOVMQANAGO-QGZVFWFLSA-N 449.001 4.946 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(C)cc1C)CC2 12939587 UKJHNUDHLICREK-VWLOTQADSA-N 436.577 4.968 0 40 IJAB COc1cc(/C=C/C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)ccc1OC(F)F 13095947 QIZUHWQBMGVVDW-LNLBBOMNSA-N 447.478 4.985 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccccc3F)[C@H]2c2ccccc2)cc1 13128214 ANWIAVXAQPMCTN-RCZVLFRGSA-N 432.495 4.635 0 40 IJAB CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3F)s2)CC1 13571239 UFOVQVSUQHUKDX-UHFFFAOYSA-N 439.578 4.586 0 40 IJAB Cc1[nH]nc(-c2ccc(OCCN3C[C@H](C)O[C@H](C)C3)cc2O)c1-c1ccc(Cl)cc1 13609460 WCUOFPDUYJZKGE-IYBDPMFKSA-N 441.959 4.899 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 13673948 OOLIQVYDKOKPAP-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB O=c1/c(=C\c2cc(Cl)ccc2OCc2ccccc2F)sc2nc3ccccc3n12 13785893 CDDDNUUWUKSUCL-CIAFOILYSA-N 436.895 4.828 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(C)c1 13841918 LVKSSMGOHPEMRC-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 14122993 NIVQZZFVLACJDR-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB O=C(Nc1nc(CN2CCCCC2)cs1)c1ccc(NC(=O)c2cccs2)cc1 14171444 PENYRRYNMYIEIC-UHFFFAOYSA-N 426.567 4.695 0 40 IJAB Cc1n[nH]c(C)c1NC(=O)c1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)cc1 14404473 IYMGDNRSCHDQNN-UHFFFAOYSA-N 438.487 4.762 0 40 IJAB COc1cc(C(=O)Nc2ccc(OC(=O)CCc3ccccc3)cc2)cc(OC)c1OC 14631769 OOLUZZUAOXNIPG-UHFFFAOYSA-N 435.476 4.503 0 40 IJAB Cc1ccc([C@H]2CC(=O)c3cnc(N4CCN(c5cccc(Cl)c5)CC4)nc3C2)cc1 14671900 PSOAUKXYPADLJQ-LJQANCHMSA-N 432.955 4.678 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1Cl 17101806 MLWMJTFOYXEIRR-UHFFFAOYSA-N 437.952 4.956 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(Cl)cc1)c1cccs1 17208087 WZFMTBMDLZNBBI-UHFFFAOYSA-N 430.942 4.758 0 40 IJAB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18153634 BPDUHMYHHKIDAT-ZLNRFVROSA-N 432.907 4.954 0 40 IJAB CCN(CC)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@H]2CC23CCC3)C1 19526158 ICQCHSFTUWVJJB-UFHPHHKVSA-N 445.607 4.568 0 40 IJAB Cc1ncc(-c2nc(NC(C)C)cc([C@H]3CCCN(C(=O)c4scnc4C)C3)n2)s1 19562118 QSYOKVZERYHKBS-HNNXBMFYSA-N 442.614 4.514 0 40 IJAB CCc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 19934319 OONJKHZGCVEDRS-HXUWFJFHSA-N 436.577 4.630 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1 23153783 WLEZTFISFGSTBM-UHFFFAOYSA-N 447.604 4.955 0 40 IJAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccccc1Cl 35399637 LDTPIBJFJKVDLU-UHFFFAOYSA-N 442.906 4.692 0 40 IJAB CCN(CCCNC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl)C(=O)OC(C)(C)C 36397905 AUOWXGPXMYCNKC-UHFFFAOYSA-N 448.995 4.579 0 40 IJAB CCn1cc(NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C[C@@H](C(C)C)N(C)C)cn1 58015215 CFNFWYYGNDIVOU-IBGZPJMESA-N 426.392 4.830 0 40 IJAB O=C(Nc1nccs1)c1cc2ccc(O)cc2o/c1=N\c1cccc(OC(F)(F)F)c1 67298175 FZDUTGYUJONDGY-BWAHOGKJSA-N 447.394 4.978 0 40 IJAB O=C(O[C@H](c1cccc(C(F)(F)F)c1)C(F)(F)F)c1ccnc(N2CCCCC2)n1 72310806 SSSDUDIOTCFGNQ-OAHLLOKOSA-N 433.352 4.946 0 40 IJAB CCNC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(C(=O)CC2CCCC2)C1 72396038 QXJYRSAUCUTCML-SANMLTNESA-N 437.584 4.518 0 40 IJAB O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cnn2cccnc12 84614925 FBGIKPQJVGMFEZ-UHFFFAOYSA-N 425.311 4.895 0 40 IJAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1Cl 90594469 GXALCKONCNJNAX-MRXNPFEDSA-N 445.306 4.696 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CNC1(c2ccc(Br)s2)CC1 95941502 UXXTZUPQOWFQNQ-UHFFFAOYSA-N 444.192 4.799 0 40 IJAB Cc1cccc(Cl)c1CNC(=O)[C@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1 100117366 AHDAHCSJRXRSMF-HOXZFZMZSA-N 437.971 4.643 0 40 IJAB COc1ccc(CCC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccncc3)CC2)cc1 100738818 AOTXPXPWJALPCT-DKXQDJALSA-N 444.579 4.878 0 40 IJAB COc1cc(CNC(=O)CSCc2ccc(Cl)cc2Cl)cc(OC)c1OC 222725426 MBEVLASSLPHNIF-UHFFFAOYSA-N 430.353 4.569 0 40 IJAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)CCCC2 222932393 MUSWEMNAGUZUDQ-SFHVURJKSA-N 434.561 4.857 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 223190331 ZDVZXKPXURQGTB-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)c2)c1 224211094 KPJQBAINQMEYGN-UHFFFAOYSA-N 438.549 4.780 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224677702 NYBGWXVYBWQQOP-IBGZPJMESA-N 442.987 4.893 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224714041 MUXNLMZMCAEMSO-UHFFFAOYSA-N 436.540 4.583 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)N[C@@H](C)CC(C)(C)c2ccccc2)S(C)(=O)=O)c1 225499049 YASYMVIDXPROIA-NRFANRHFSA-N 444.641 4.722 0 40 IJAB O=C(c1ccc(-n2cccc2)cc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 225539088 CJLVRPIOXGCELC-SFHVURJKSA-N 430.483 4.761 0 40 IJAB CC(C)Sc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1 225590756 HPGYXZJYPRNJNN-UHFFFAOYSA-N 428.986 4.682 0 40 IJAB Cc1cccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225745998 YRDHOORFXSHTCI-HHHXNRCGSA-N 442.603 4.950 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 225804617 WCSUMBNOJNKUKF-IBGZPJMESA-N 436.577 4.874 0 40 IJAB S=C(NCc1ccccc1)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1 225928796 ZTOLNWJCTMHBSP-UHFFFAOYSA-N 438.645 4.724 0 40 IJAB CN(c1cc(C(=O)Nc2ccccc2Oc2ccccc2)ccc1Cl)S(C)(=O)=O 225974605 PBGADVOFFZAAJY-UHFFFAOYSA-N 430.913 4.780 0 40 IJAB COC(=O)c1cc(I)c(OCc2cccc3ccccc23)c(OC)c1 226325069 NGXWCXRMNSQLNK-UHFFFAOYSA-N 448.256 4.819 0 40 IJAB CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1 226361310 JYMSKUQUSNDILK-UHFFFAOYSA-N 446.668 4.709 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@H]3C[C@H]4CC[C@H]3C4)n2)cc1 250407903 SCHFDWPSRAVRJA-NOLJZWGESA-N 437.487 4.568 0 40 IJAB O=C1O[C@]2(CCN(C(=O)c3ccccc3-c3ccccc3)C2)CN1Cc1ccc(F)cc1 257323439 WKEFVCNHZFPGGT-SANMLTNESA-N 430.479 4.730 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3)cc2)cc1C 408923229 AVFXBGFSLDZZNI-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)c(C)c2)cc1 409099380 QWLZMLIAIZFNAB-UHFFFAOYSA-N 445.386 4.940 0 40 IJAB O=C(Nc1ccc(NC(=O)N2CCN(C3CCC3)CC2)c(C(F)(F)F)c1)c1ccccc1 502302850 LINHRBVSVKUQMT-UHFFFAOYSA-N 446.473 4.660 0 40 IJAB O=C(N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1)c1cccc(OCc2ccccc2)c1 585304709 FOVJQTRBCPKJAA-FQEVSTJZSA-N 441.453 4.688 0 40 IJAB CCOCCOC(=O)COc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 1775162 DHUGOXDJIQIHCL-UHFFFAOYSA-N 446.883 4.814 0 40 IJAB CCCCCn1c(O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(=O)c2ccccc21 2227496 WCQCNZPTLREVTL-UHFFFAOYSA-N 436.508 4.716 0 40 IJAB C[C@H](NC(=O)C(=Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 3452796 RKJUXNZPYIWGLJ-OALUTQOASA-N 442.515 4.554 0 40 IJAB O=C(NCc1cccc(Cl)c1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1 3630242 DGZUHOUTLVVRAP-UHFFFAOYSA-N 439.899 4.771 0 40 IJAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CNc1ccc2nc(S[C@H]3C=CCCC3)sc2c1 5392834 DGCIPSVSCYOVKL-XIPNHXGNSA-N 437.590 4.674 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1 8686291 CZDKCJVTLXAERJ-KRWDZBQOSA-N 441.487 4.721 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(-c3ccc(F)cc3)n2N)c2ccccc2)c1 8938431 BKLKTQLVZIXBLY-OAQYLSRUSA-N 447.539 4.887 0 40 IJAB CN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Cc1ccccc1N1CCCC1 9217881 UNGVGJLFRAEEAZ-UHFFFAOYSA-N 430.577 4.884 0 40 IJAB Fc1cc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)ccc1Cl 9293550 WQFFPBVYTVNRFG-FCHUYYIVSA-N 431.858 4.678 0 40 IJAB CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(C1CCN(Cc2ccccc2)CC1)C3 9409531 JOLLDLZYQPLUAD-UHFFFAOYSA-N 438.955 4.825 0 40 IJAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)nc12 9427516 WQNNBOAFESWTJN-INIZCTEOSA-N 443.594 4.729 0 40 IJAB CCC(=O)N(c1nnc(SCC(=O)N[C@H](C)c2cccc3ccccc23)s1)C1CC1 9477182 BKVSOJCQHLRAAB-CQSZACIVSA-N 440.594 4.566 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccc1C 9630747 ACUXITOSKADRKZ-UHFFFAOYSA-N 430.961 4.975 0 40 IJAB O=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2SC[C@@H]1c1ccccc1 9645202 LJQDPYOXAAGFAP-HXUWFJFHSA-N 445.573 4.635 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1cccs1 9926134 SGZWUCMFLABQRH-IBGZPJMESA-N 448.363 4.580 0 40 IJAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccccc4)c4ccccc34)ccc21 12975906 VICKACSGKDYKEU-UHFFFAOYSA-N 425.513 4.791 0 40 IJAB Cc1nc(COc2ccccc2C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)no1 12986676 KOTGZPLTUIGOCW-UHFFFAOYSA-N 433.439 4.818 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc(Cl)c1)CC2 13056057 ZEGSTEWTHDNWGJ-RUZDIDTESA-N 436.939 4.943 0 40 IJAB Fc1ccc(-c2csc3ncnc(NCc4ccc(CN5CCOCC5)cc4)c23)cc1 13120362 NAEVFDUCNAHSRI-UHFFFAOYSA-N 434.540 4.942 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2nn3cnnc3s2)c1 13568957 KXGRNDOGBVSZTN-SNVBAGLBSA-N 434.308 4.566 0 40 IJAB Cc1ccc(C)c(N([C@H](C)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 13596037 HTDSCTDGBJLTFQ-RTBURBONSA-N 430.614 4.633 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1 13682884 NJWRHCAXBSMRGI-UHFFFAOYSA-N 438.549 4.602 0 40 IJAB CN(C)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)c1 13787198 LAWWYAJLJPWJGO-IZHYLOQSSA-N 449.601 4.748 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c12 14184260 YPTRFLPNDVJTLT-UHFFFAOYSA-N 441.556 4.749 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 15935879 KWOCACAXLLUMIX-IBGZPJMESA-N 444.944 4.622 0 40 IJAB COc1cc2c(cc1N1C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN3C1=O)oc1ccccc12 16042125 LNMNVLKNBAYVNZ-OAQYLSRUSA-N 437.455 4.969 0 40 IJAB biogenic O=C(c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1CCCCCC1 16805913 JPHCPOJYHPGKQD-HXUWFJFHSA-N 442.968 4.780 0 40 IJAB CC(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccc4F)C3)cc2N1 19446120 DGEYAEWXJIDKTL-LJHODMEESA-N 438.469 4.986 0 40 IJAB O=C(CCn1cccn1)N1CCC[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19688255 VAMGRIUQDHLCON-FQEVSTJZSA-N 442.485 4.684 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@@H]2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)n1 19690558 ZDUWYHVAFUWRBW-FQEVSTJZSA-N 428.458 4.944 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2c[nH]nc2C(C)(C)C)CCO1 19697604 PNNYNRVTUROYIB-SFHVURJKSA-N 440.613 4.634 0 40 IJAB Cc1nc(CN(C)C2CCCCC2)nc2c1CCC(=O)N2CCc1c[nH]c2ccccc12 19698352 GURWTBVPGFVIPN-UHFFFAOYSA-N 431.584 4.553 0 40 IJAB COc1cc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC[C@H](C)C3)c2cc1OC 20381278 OXXSIOGALLVOFM-KRWDZBQOSA-N 440.565 4.630 0 40 IJAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1=O 22131460 QBROJNULWLFTNA-SFHVURJKSA-N 430.533 4.617 0 40 IJAB CCOc1ccccc1N(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 22276558 LBLGKHYXVCKJNO-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)c(F)c2)cc1 23125768 MZUBJIYBTKTRQF-UHFFFAOYSA-N 432.542 4.835 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c1 24041371 MMGSMJIXNAVRAB-QFIPXVFZSA-N 432.520 4.984 0 40 IJAB COc1ccccc1CN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C)Cc1cccs1 24816732 KIZGPOVSDSXNFL-GOSISDBHSA-N 449.576 4.523 0 40 IJAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCC(c2nc3ccccc3s2)CC1 27354674 CSIGCMIJKVFVQZ-OAHLLOKOSA-N 431.569 4.748 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc(Br)ccc2F)cc1Cl 27392605 SSRSLWMOGUUEOI-UHFFFAOYSA-N 427.701 4.976 0 40 IJAB CC(C)(C)c1ccc(Cn2nccc2NC(=O)CCc2nc(-c3ccsc3)no2)cc1 29766271 AYJXAANTPLFZAS-UHFFFAOYSA-N 435.553 4.912 0 40 IJAB O=C(CSC1=NCCN1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 33528024 IOUZPVSIBHUNDE-MNIUHNAOSA-N 430.577 4.502 0 40 IJAB Cc1c(C(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)s3)C2)cnn1-c1ccccc1 42380133 CYBMEXDASDCFIQ-KRWDZBQOSA-N 447.539 4.858 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n2)o1 45550459 DAFMAOYNACTEDK-RUDMXATFSA-N 435.427 4.710 0 40 IJAB O=C(Nc1ccc(Cl)cc1C(=O)NC1CC1)c1ccc(COCC(F)(F)F)cc1 48340578 GASQESBLIKODJF-UHFFFAOYSA-N 426.822 4.563 0 40 IJAB O=C(CSc1ccc2nnc(C(F)(F)F)n2n1)Nc1ccc(Oc2ccccc2)cc1 61719559 ODMRHJCUBGRTTR-UHFFFAOYSA-N 445.426 4.666 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691630 QMQIQBOGXYYATH-NWHXGQTGSA-N 430.629 4.685 0 40 IJAB biogenic COC(=O)[C@](C)(c1ccc(Br)cc1)N(C)C(=O)c1ccccc1C(F)(F)F 72292700 UIQHDEGOJIQQBT-SFHVURJKSA-N 444.247 4.628 0 40 IJAB Cc1nn(C)c(=O)c(-c2nc(CN(Cc3ccc(F)cc3)C3CCCCC3)cs2)c1C 72309047 UFVMGUMUFSYQGF-UHFFFAOYSA-N 440.588 4.995 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 72374922 UNZMNJNTNVCFTH-IBGZPJMESA-N 425.536 4.959 0 40 IJAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)c2ccccn2)n1 72376963 OLSQSLVVPBSSMG-GOSISDBHSA-N 427.430 4.507 0 40 IJAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 102641199 WKKUFXUKJXXSAZ-LFSCOCTRSA-N 430.287 4.748 0 40 IJAB C[C@@H]1C[C@@H](C)CN([C@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)C1 102894315 VXLOWTPWCAVFAY-HBUWYVDXSA-N 426.517 4.963 0 40 IJAB C[C@H](NC(=O)[C@@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)[C@H]1C[C@@H]2CC[C@@H]1C2 103057797 WSSPXDSLJIVZFS-WRYZSIRCSA-N 446.926 4.823 0 40 IJAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)[C@@H](CC(=O)O)C[C@H]4[C@@H]3CC[C@@H]2C1 118929787 ZCECNGOCGUYLHX-JXAMUPNVSA-N 434.573 4.593 0 40 IJAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S1 222634704 DPFXSHHMGHNFRH-AVIJNYRZSA-N 445.544 4.948 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222737107 BTEMCRQPTDKBHM-LJQANCHMSA-N 445.003 4.976 0 40 IJAB CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 222760975 BCVMRDFVAAWENH-ROUUACIJSA-N 432.318 4.846 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 223031776 QIBKVHMZEHANFJ-IBGZPJMESA-N 430.976 4.669 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223062872 HJHZVCMZAVEJHV-LJQANCHMSA-N 442.625 4.818 0 40 IJAB COC(=O)c1ccc(Nc2ccc(F)cc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223415834 XVICRFKHBYNKRM-UHFFFAOYSA-N 434.876 4.810 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224061230 OYAHTKXGYIBAJA-RUZDIDTESA-N 438.612 4.920 0 40 IJAB O=C(CSCc1ccc(Cl)cc1F)NCc1nc(-c2ccc(Cl)cc2)no1 224228021 MQLUCQFAJYXLEO-UHFFFAOYSA-N 426.300 4.732 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1c(F)cccc1Cl 224665629 KSBILYFGPGDHPG-JOCHJYFZSA-N 432.967 4.910 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224693725 IEJDHOVXXAJNCX-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(N4CCCC4)cc3)c2C)cc1 224915041 YCBIPDWBLUBYOA-UHFFFAOYSA-N 449.576 4.957 0 40 IJAB Cc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978234 OSFXOJQYTGFCRL-UHFFFAOYSA-N 427.593 4.713 0 40 IJAB Fc1ccccc1-c1noc(-c2cncnc2NCc2ccc(OC(F)(F)F)cc2)n1 252483255 DYASAZVYQKPSCC-UHFFFAOYSA-N 431.349 4.843 0 40 IJAB CCc1nc(C)c(C(=O)N2CC[C@H](c3cc(Nc4nc(C)c(C)s4)cc(C)n3)C2)o1 257220136 DJRQABFJYZUJJH-INIZCTEOSA-N 425.558 4.695 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CCCN(C(=O)COc3ccccc3F)C2)n1 257253682 JZUZGWTWBIAIOO-QGZVFWFLSA-N 440.544 4.823 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257270399 MUBRSEQYIJJSDB-JOCHJYFZSA-N 434.446 4.911 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 260845551 TTZSGRHMAXWFSM-KBPBESRZSA-N 443.396 4.588 0 40 IJAB O=C1N(Cc2ccccc2)CCC[C@]12CN(CCc1ccccc1)C[C@H]2c1nccs1 306137957 RLBAMKILNFNPMV-JYFHCDHNSA-N 431.605 4.594 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1C 408589501 IBHLKWIWSRJWHF-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)cc1 408611212 VLVFFBCBMJNBHZ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CCc1nc(S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)O)n[nH]1 408633486 YZWPXZBPLCAVJS-WQRHYEAKSA-N 445.928 4.826 0 40 IJAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(O)c(Br)c2)S1 408805200 JMINGXNCBNGPSV-UHFFFAOYSA-N 440.726 4.580 0 40 IJAB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)NC1=S 409004312 AEVKIEXOGWRNQY-SXGWCWSVSA-N 425.312 4.789 0 40 IJAB Cc1cc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)sn1 1561890593 QCGOYNGBIXQVHJ-GOSISDBHSA-N 437.384 4.624 0 40 IJAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1 885334 OMIFDDSDBIAWPJ-UHFFFAOYSA-N 429.467 4.670 0 40 IJAB O=C(CCSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCCc1ccccc1 937481 FBZWRKZONPDDMM-UHFFFAOYSA-N 442.997 4.952 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4ccccc4F)o3)cc2)CC1 1330201 NPZPIKPBJRYQLS-UHFFFAOYSA-N 447.557 4.589 0 40 IJAB Cc1cccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 1341721 KDOOZIPFXDVATJ-VWLOTQADSA-N 445.563 4.858 0 40 IJAB CCC[C@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2120106 UMTRLAMTQAJXON-IBGZPJMESA-N 441.524 4.756 0 40 IJAB biogenic Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1 3011215 MZDHYSBWENJSLQ-HNAYVOBHSA-N 444.413 4.833 0 40 IJAB COc1ccc(NC(=O)[C@@H](NC(=O)Cc2c[nH]c3ccccc23)c2ccc(C)cc2)cc1 3615123 TZBNPESRASUVKE-VWLOTQADSA-N 427.504 4.524 0 40 IJAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc32)cc1 4556178 GOKQFTCWWZYZHN-TXZACGBQSA-N 429.560 4.905 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCN(c3c(C)cc(C)cc3C)CC2)cc1C(C)C 6659170 XODCATXMCKKXLT-UHFFFAOYSA-N 430.614 4.645 0 40 IJAB COc1ccc(-n2cnc3c(sc4nnc(C)c(/C=C/c5ccccc5)c43)c2=O)cc1 8411843 QXHUYCHJAIKZET-MDWZMJQESA-N 426.501 4.878 0 40 IJAB NC1=C(C(=O)Nc2cccc(F)c2)S[C@H]2N=C(C(F)(F)F)C=C(c3ccccc3)[C@@H]12 8742185 NICXPUZJHLHPHP-OXJNMPFZSA-N 433.430 4.724 0 40 IJAB CSc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9243671 YMMMPTHVNMKWSW-HSZRJFAPSA-N 437.565 4.865 0 40 IJAB COc1ccccc1CNc1nc(-c2cccnc2)nn1C(=O)c1ccc(C(C)(C)C)cc1 9288935 GZDKCJGOYYSSLC-UHFFFAOYSA-N 441.535 4.947 0 40 IJAB Cc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3NC=NC3=N1)[C@@H](c1cccc(Cl)c1)O2 9291373 LFLPEGFPVWIPBS-XZOQPEGZSA-N 427.895 4.848 0 40 IJAB CC(C)(C)c1ccc(/C=C/C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 9424327 PBOPWTHDLCBAOX-FQTAANOTSA-N 446.012 4.867 0 40 IJAB COc1ccc(-c2cn3nc(CNc4cc(OC)ccc4OC)n4c3c2CCCC4)cc1 9715200 LDTURPAOWQKCSV-UHFFFAOYSA-N 432.524 4.777 0 40 IJAB CC[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(Br)cc1 9805632 AQGSLOSITGQXMT-INIZCTEOSA-N 431.359 4.754 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(Cl)ccc32)cc1 9856198 GUOJCRBJZGAAPP-UHFFFAOYSA-N 430.891 4.833 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)cc1 10314935 QLQYICOINXGIBR-UHFFFAOYSA-N 449.576 4.644 0 40 IJAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(SCc2ccccc2)nc2ccccc21 12520434 QXOMGQPXJIMGJK-KRWDZBQOSA-N 445.544 4.935 0 40 IJAB O=C(NC1CCN(C(=O)c2ccco2)CC1)c1ccccc1-c1ncc(-c2ccccc2)o1 12774875 ZSBRBOWSCLGLIT-UHFFFAOYSA-N 441.487 4.636 0 40 IJAB CCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)c(C(C)=O)s3)cc2C1=O 12817932 QWWOSZLOSDBKMO-UHFFFAOYSA-N 447.516 4.661 0 40 IJAB COc1ccc(OC)c(-c2csc3nnc(SCC(=O)c4ccc(F)cc4)n23)c1 12878869 CSVZLKNXSACUGI-UHFFFAOYSA-N 429.498 4.589 0 40 IJAB O=c1[nH]c(CSc2ccc3c(c2)OCCO3)nc2scc(-c3ccc(F)cc3)c12 12880063 LNTCMXNOJBFDHY-UHFFFAOYSA-N 426.494 4.854 0 40 IJAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)C(c1ccccc1)c1ccccc1 13120998 KERRZGUCLTYZPF-UHFFFAOYSA-N 440.499 4.676 0 40 IJAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N1CCCCCC1 13121131 BJMNCAMWLHPIIO-OAHLLOKOSA-N 434.993 4.729 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1 13134553 AEMIMJHTZXCPPJ-OAQYLSRUSA-N 427.331 4.651 0 40 IJAB Cc1nc(NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)[nH]c(=O)c1C 13564755 DCLOTNHWAXIZKC-UHFFFAOYSA-N 447.564 4.686 0 40 IJAB CCCCCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NCCC 13635462 VRHIDNCTYTUDHE-MHZLTWQESA-N 444.579 4.926 0 40 IJAB O=C(c1ccc(CN2CCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13677648 BPXXZXKTVGLWQR-UHFFFAOYSA-N 431.502 4.654 0 40 IJAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCCc4ccccc4)s3)CC2=O)cc1C 13944469 APSHWVDJGSNBTF-LJQANCHMSA-N 434.565 4.637 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 14182633 TWUDKVMUYMEVHS-UHFFFAOYSA-N 427.479 4.638 0 40 IJAB CCCCc1[nH]c(SCC(=O)Nc2nnc(SCc3ccccc3)s2)nc1C 15085653 GRJVZCZWIGWNLU-UHFFFAOYSA-N 433.628 4.935 0 40 IJAB Cc1cc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 15398007 SNKBZUWUIZSMKN-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB O=C(COc1ccccc1)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 17100904 LLYUXYKNTVWTFX-UHFFFAOYSA-N 436.924 4.775 0 40 IJAB O=C(c1cccs1)N1CCCc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21 17150022 BGBAFAFMMVDPMQ-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB Cc1nc(SCC(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)oc1C 19559411 XIPCFFXPMDLLNH-CYBMUJFWSA-N 438.475 4.685 0 40 IJAB COc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@H](O)c3ccc(-c4ccccc4)cc3)CC1)O2 19562202 ODLRKUYNODALKM-FTJBHMTQSA-N 445.559 4.746 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)CCCn4nc(C)cc4C)C3)noc2n1 19574045 IMMMXYZBKLLQPV-INIZCTEOSA-N 449.477 4.550 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2ccc3ncccc3c2)CCO1 19697682 ORMBTKZOBJITIS-NRFANRHFSA-N 431.561 4.725 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2CC1CCCCC1 19743138 KQXLPDFFLOSDTE-JOCHJYFZSA-N 438.616 4.888 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 20063429 PJCYSCLHDRXKFL-UHFFFAOYSA-N 438.936 4.826 0 40 IJAB CC(=O)N/C(=C/c1ccccc1)C(=O)O[C@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 21763265 ZMTRVGJGMDGJKH-ASSGYOTOSA-N 427.500 4.948 0 40 IJAB CCCN(Cc1ccccc1)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 24325486 XXFHMLGTUVLGQT-UHFFFAOYSA-N 429.442 4.612 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 30172919 WRKGNGCWFDKIAR-QGZVFWFLSA-N 443.862 4.812 0 40 IJAB Cc1ccc(-c2noc(COc3ccccc3C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1 32578828 UCJUOWLLQWTFAG-UHFFFAOYSA-N 443.459 4.648 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)CCc2c(C)nc(-c3ccccc3)[nH]c2=O)cc1 32905095 PYHBSJLDCFKPGP-DEOSSOPVSA-N 445.563 4.830 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 33131351 ROARHOZMJLDNMG-SFHVURJKSA-N 449.016 4.656 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3cccc(C)c3)cc2c1C 36620886 BRFQMXZREOMUOZ-HXUWFJFHSA-N 427.522 4.752 0 40 IJAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(I)cc3)cc2)C1 38834855 TTYLXFMNISELGM-OAHLLOKOSA-N 434.321 4.775 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@H](CCSC)c3nc4ccccc4[nH]3)cs2)cc1 39984278 USBCPZOGVYNLLI-GOSISDBHSA-N 438.578 4.919 0 40 IJAB COc1cc(OC)c(NC(=O)N(Cc2cc(=O)[nH]c3ccccc23)CC(C)C)cc1Cl 41076976 MEGZODIILABJJW-UHFFFAOYSA-N 443.931 4.889 0 40 IJAB CCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 44803567 PDMQRTLVGIGAAE-HNNXBMFYSA-N 444.457 4.902 0 40 IJAB O=C(NCCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44949348 IINNTNPMALSSOR-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(C)c2)cc1 46078723 KSDWPMCOLQBTTE-UHFFFAOYSA-N 427.504 4.799 0 40 IJAB O=C(CSc1nccc(N2CCCCC2)n1)Nc1cc(C(F)(F)F)ccc1Cl 49399670 MVNSJHWXBQEGFS-UHFFFAOYSA-N 430.883 4.870 0 40 IJAB O=C(CN[C@H](c1ccccc1)c1ccc(Cl)cc1)Nc1ccccc1C(=O)NC1CC1 58157849 PZQCZZHLVAWCNN-XMMPIXPASA-N 433.939 4.550 0 40 IJAB CN(CC(=O)Nc1ccccc1C(F)(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 58377514 SOMIDSIHUPUOAD-FUHWJXTLSA-N 433.257 4.541 0 40 IJAB CC(=O)N1CC[C@@H](c2c(C(=O)Nc3ccc(N4CCCC4=O)cc3)sc3ccccc23)C1 72352585 ZSAYITUQVDFXJN-QGZVFWFLSA-N 447.560 4.616 0 40 IJAB NC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)CCCOc1cccc(F)c1 72370301 MEGJITSEONFEBX-KRWDZBQOSA-N 440.540 4.532 0 40 IJAB O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 72406055 NNXDYIUFUBZUCK-DEOSSOPVSA-N 431.580 4.973 0 40 IJAB Cc1nccc(C(=O)Nc2cc(-c3nc4cc(Br)ccc4[nH]3)ccc2Cl)n1 79015564 HNQOSNUYFPFVML-UHFFFAOYSA-N 442.704 4.997 0 40 IJAB O=C(Nc1nc(CC(=O)N2CCCC[C@H]2CCc2ccccc2)cs1)c1ccccc1 89830457 NHOCADCXWURMPC-QFIPXVFZSA-N 433.577 4.952 0 40 IJAB COc1cc([C@H]2C=C(c3ccc(Cl)cc3Cl)Nc3ncnn32)cc(OC)c1OC 101032314 HFLMTUAFIMJWFQ-MRXNPFEDSA-N 433.295 4.667 0 40 IJAB CCOc1cc(C(=O)Nc2ccccc2Cl)cc(I)c1OC 107621241 LMRKKOVVFJBTEH-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223684788 KKXPRSBGTMHIIV-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223979648 LIQRWIJHLNQVCS-INIZCTEOSA-N 428.941 4.940 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3cc(C)ccc3C)c2)cc1 224044633 GXFMAYSJRWDTOY-SFHVURJKSA-N 438.549 4.604 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)c3ccccc3C)ccc2C)cc1 224062750 HWMZFMKWDFVHRT-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(C)c2)c1 224137521 QQXPYEOZOUZMHL-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)c1 224525704 WOPRRDXANSMTSK-RPWUZVMVSA-N 441.560 4.512 0 40 IJAB O=C(CCc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224566397 ZUNAWMCNGHLROU-UHFFFAOYSA-N 432.904 4.851 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(Cl)c3)cc2)c(C)c1 224570865 AITWQUUJXCWHOX-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 224700927 WETOQQDLHDOKHH-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224972734 FNGJQIZQBIHIGJ-JOCHJYFZSA-N 432.967 4.644 0 40 IJAB COc1cccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c1 225163515 ZGQKXCKAGRWVBO-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1 225591406 UQWDNQBOVOBILR-HNNXBMFYSA-N 434.939 4.586 0 40 IJAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978266 BNFRFMIDZHURHR-UHFFFAOYSA-N 441.620 4.959 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(C(=O)O)o3)ccc2Cl)cc1 226355740 MNRAXLKOPVKGPI-UHFFFAOYSA-N 428.897 4.987 0 40 IJAB COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCCN(Cc3ccccc3Cl)C2)N(C)C1 248103552 FJMHRDVMGPGWHF-MIZPHKNDSA-N 442.003 4.520 0 40 IJAB CCCCCCOc1ccc(C=c2sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OC 254628773 ISSYLMCLXGNXEY-UHFFFAOYSA-N 449.576 4.642 0 40 IJAB CN1CCC(Cc2ccccc2)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CC1 257227008 FNFPZOABCKDEAI-UHFFFAOYSA-N 441.619 4.971 0 40 IJAB Cc1cc(S(=O)(=O)N[C@@H](C)c2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1 408601875 CBIVUHDKELDZRZ-INIZCTEOSA-N 428.941 4.940 0 40 IJAB COc1ccc(CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)cc1 408749689 ITPLMIXMDVWSMP-PBFVBANWSA-N 448.569 4.909 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc(C)c1 409233682 HGUYIPNERAIMMU-OEAKJJBVSA-N 442.515 4.984 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 409381442 MGWGABNCZXMJOE-UHFFFAOYSA-N 446.532 4.769 0 40 IJAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCc5c([nH]c6ccccc56)C4)cc3C2=O)c1 536291795 WSXNUSZZIWOTJN-UHFFFAOYSA-N 449.510 4.784 0 40 IJAB O=C(CN1CCCO[C@@H](c2ccccc2)C1)N1CCc2sccc2[C@H]1c1ccccc1 591810463 FDTHTLZRXWCMTF-ZEQKJWHPSA-N 432.589 4.686 0 40 IJAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccc(C)cc4)o3)sc2c1 778572 QPQKHXOBMQSYAJ-UHFFFAOYSA-N 426.523 4.784 0 40 IJAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCCc2ccccc21 902838 IKKPAXBUNSGNBO-UHFFFAOYSA-N 436.581 4.565 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)c1 929537 ULWUMYCPMQUYLA-CYBMUJFWSA-N 437.594 4.811 0 40 IJAB O=C(CSc1cc(-c2ccccc2)nc2ncnn12)c1ccc(Br)cc1 1035370 ZMAOGYLRNDBRTC-UHFFFAOYSA-N 425.311 4.529 0 40 IJAB Cc1cnc(NCCCNc2ncc(C)c(-c3ccccc3O)n2)nc1-c1ccccc1O 1578290 TYFKXVZJLHUXDY-UHFFFAOYSA-N 442.523 4.543 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C)ccc3o2)c1 2212208 ZXBYDTXLAZFCAE-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB Cc1sc2nc(SCc3ccc(C(=O)O)cc3)n(Cc3ccco3)c(=O)c2c1C 2220734 AMWHVEURRCUUSI-UHFFFAOYSA-N 426.519 4.707 0 40 IJAB CSc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1 2693514 ARXLLGTVXWMXST-UHFFFAOYSA-N 447.545 4.576 0 40 IJAB O=S(=O)(Oc1ccc(Cl)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl 3128160 YFPJKXCMUJPTHY-UHFFFAOYSA-N 437.226 4.966 0 40 IJAB COc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)ccc1OCc1ccccc1 8384988 UISBMTCINBGDTO-HMAPJEAMSA-N 442.471 4.577 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)COc3cccc(Br)c3)n2)cc1 8734468 FHJGVBHTHYMAOU-UHFFFAOYSA-N 446.326 4.549 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 8749737 PDWXATPDQJVGQF-UHFFFAOYSA-N 447.560 4.631 0 40 IJAB COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1 8812521 ZCYORVJJNZOWQJ-UHFFFAOYSA-N 425.510 4.552 0 40 IJAB O=C1CCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2N1Cc1ccccc1 8840660 SITOEYVSGQZKIR-UHFFFAOYSA-N 432.954 4.682 0 40 IJAB CCOc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8852004 OQEXCGGPTUEVND-UHFFFAOYSA-N 445.541 4.593 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)N[C@@H](C)c2ccco2)n1-c1ccccc1 9208315 JRVHZDYRBDYHOY-SFHVURJKSA-N 448.548 4.717 0 40 IJAB COc1ccc(-c2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)cc1OC 9289851 IDJASMSTJUYLPX-UHFFFAOYSA-N 428.517 4.987 0 40 IJAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)n1 9328642 NDMKCYOGCXHBJY-JTQLQIEISA-N 433.946 4.766 0 40 IJAB O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)Nc1ccc(F)cc1 9368347 DTEFYFZXCXCONE-UHFFFAOYSA-N 438.509 4.814 0 40 IJAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9463267 UDAINFGPUUMWQC-UHFFFAOYSA-N 436.515 4.992 0 40 IJAB C[C@@H]1CSC(N(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c2ccc(Cl)cc2)=N1 9581968 QTFGBXCUHJDUCL-CJNGLKHVSA-N 433.986 4.531 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)Nc3c(/C=C/c4ccc(OC)cc4)noc3C)CC2=O)cc1 9592404 RPLJWLOGPJBQDU-CBHXRGPZSA-N 445.519 4.716 0 40 IJAB COc1cc(/C=C/c2nc3ccccc3s2)cc(Br)c1OCC(=O)N(C)C 9666076 IWMGBXOWHQFGLY-CMDGGOBGSA-N 447.354 4.705 0 40 IJAB COc1ccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccccc2)cc1Cl 9781457 OKVFYWAWLJKODL-UHFFFAOYSA-N 430.961 4.603 0 40 IJAB Cc1ccc(Cl)c2sc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12 10219001 DKYMZDCAZBEQKN-UHFFFAOYSA-N 426.922 4.590 0 40 IJAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 11847399 HJPVENKXMMNMDA-UHFFFAOYSA-N 439.496 4.712 0 40 IJAB COc1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1OC 11923518 FPVXGAKDQZDKLD-UHFFFAOYSA-N 433.533 4.591 0 40 IJAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)cc1F 12414526 GOXJKXALFQTZMW-UHFFFAOYSA-N 439.849 4.942 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)C(=O)Nc1ccccc1 12494030 STNDWLVKAOQNTN-QGZVFWFLSA-N 430.533 4.818 0 40 IJAB COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1-c1nc2ccccc2s1 12561045 MLHNKXXSHKONGM-UHFFFAOYSA-N 430.532 4.612 0 40 IJAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 12610585 XLNPGPMFSCRBEY-CYBMUJFWSA-N 426.822 4.571 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1C 12637161 SPQDXZCGDWASDI-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB O=C(NCc1ccc(CN2CCCCC2)cc1)NCc1ccc(CN2CCCCC2)cc1 12788699 AHYDKWLHDDOCMX-UHFFFAOYSA-N 434.628 4.658 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)NC1CC1 12825488 MTEFEJLBQSQGIC-UHFFFAOYSA-N 448.573 4.686 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1ncc(-c2ccccc2)o1 12869446 QXXDWNRVXOIHML-UHFFFAOYSA-N 445.441 4.780 0 40 IJAB COc1cc(CNC(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc(OC)c1OC 12922676 FZEHEONFXLQXFT-OUKQBFOZSA-N 433.504 4.621 0 40 IJAB CCCCn1nc(C(=O)Nc2ccc(Br)cc2Cl)c2ccccc2c1=O 13164408 FJDYZTWOYJKZHX-UHFFFAOYSA-N 434.721 4.865 0 40 IJAB Cc1cc(C(=O)COC(=O)c2cncc(Br)c2)c(C)n1CCc1ccccc1 14129426 WSRJCUWBYZAWRR-UHFFFAOYSA-N 441.325 4.545 0 40 IJAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14411018 AUQHFRFOAFTIOT-GOSISDBHSA-N 432.611 4.512 0 40 IJAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 15947175 RRMJACAZYSLNFX-OAQYLSRUSA-N 433.533 4.774 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C 16035477 LVLYSEFDFDAHTR-VQIMIIECSA-N 437.569 4.831 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1 16805129 LXXPPIDXAHXIRA-UHFFFAOYSA-N 428.901 4.872 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 17101782 VRFRSJOVCGLVEI-UHFFFAOYSA-N 437.927 4.911 0 40 IJAB COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)c3ccccc3n2)cc1 18006970 TVFHJRPNWQLFCA-UHFFFAOYSA-N 443.478 4.760 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)s1 19560071 YZBGZUVWHRMMCO-CWRNSKLLSA-N 441.523 4.877 0 40 IJAB COc1cccc(CN2CCC(c3nc4ccccc4cc3C(=O)N3CCCC3)CC2)c1 19564884 MWXFSGDBBBJKGK-UHFFFAOYSA-N 429.564 4.859 0 40 IJAB O=Cc1cn(Cc2ccc(I)cc2)c2ccc(Br)cc12 19630998 KMVHLCGHWBSQGP-UHFFFAOYSA-N 440.078 4.869 0 40 IJAB CC(C)(C(=O)N1CCC[C@@H]1c1ccc(-c2cccc(C(N)=O)c2)cn1)c1ccccc1F 19688893 BKSPOPUDDVDPTA-HSZRJFAPSA-N 431.511 4.628 0 40 IJAB Cc1ncsc1C(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccc1)CCC2 19706120 PSLDPICDNJEENY-OAQYLSRUSA-N 447.608 4.870 0 40 IJAB O=C(Nc1nccs1)c1cc([C@@H]2CN(CCc3ccccc3)CCO2)nc2ccccc12 19762286 YYOIVZGFZSNWIF-QHCPKHFHSA-N 444.560 4.560 0 40 IJAB O=C(C[C@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)NCCc1ccccc1 19962093 BMMDXKANJQLILA-DEOSSOPVSA-N 442.563 4.564 0 40 IJAB O=C(CSC1=NCCS1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 20102720 YLQNSXFTOWZCFV-UHFFFAOYSA-N 429.611 4.616 0 40 IJAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccccc3F)N2C1=O 21936173 OLGBDXNXSOGKNQ-OALUTQOASA-N 438.528 4.735 0 40 IJAB Fc1ccccc1COc1ccccc1CNCCCSc1nnnn1-c1ccccc1 22108854 VKQUDQWLPWZJNH-UHFFFAOYSA-N 449.555 4.652 0 40 IJAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 22245990 BHBNMYHBBCIUSH-UHFFFAOYSA-N 430.936 4.950 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccsc1)N1CCc2ccccc2C1 22766053 RGDGCQWVRIIVPO-NRFANRHFSA-N 426.969 4.940 0 40 IJAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc(F)cc1 23076509 AFZVQZJCFVIXPI-OAHLLOKOSA-N 447.557 4.904 0 40 IJAB CCc1nc(COC(=O)c2ccc(C)c(S(=O)(=O)N(CC)c3ccccc3)c2)cs1 23296042 RYSJQYGOTJLJRO-UHFFFAOYSA-N 444.578 4.586 0 40 IJAB Cc1ccc(N2CCN(C[C@H](O)COc3cc4ccccc4c4c3CCCC4)CC2)cc1C 31949749 OINLUSFSXHYEKA-VWLOTQADSA-N 444.619 4.897 0 40 IJAB Cc1ccc(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32640823 MVMNTRZADMINAH-QZTJIDSGSA-N 441.405 4.577 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nc3ncccc3c(=O)n2-c2ccccc2)cc1 32876512 OXVOPGVJLFBFLG-UHFFFAOYSA-N 430.533 4.635 0 40 IJAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc2cccc(Br)c2o1 33228221 XTPUAGIGZPGLMY-UHFFFAOYSA-N 428.330 4.508 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CNc3ccc(Br)cc3)C2=O)cc1 33393718 ULECTPUINSKGHH-BOPFTXTBSA-N 433.327 4.954 0 40 IJAB Cc1cn2c(=O)cc(COc3cc(NC(=O)/C=C/c4ccccc4)ccc3C)nc2s1 41085923 WWGINQMOONLUSI-PKNBQFBNSA-N 431.517 4.604 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)C3CCCCC3)cc2)cc1 44904093 KWPYNWGKZQQAQT-UHFFFAOYSA-N 432.611 4.638 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 44949996 PGMAYBDTGJOLOQ-KRWDZBQOSA-N 434.989 4.704 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)cc1 59488466 ADZZJPDRHCZSJD-OAHLLOKOSA-N 449.334 4.942 0 40 IJAB O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 72330549 SSJNHGFHPCFYQM-HOFKKMOUSA-N 431.555 4.923 0 40 IJAB CN1CCC[C@@H](c2cccc(CC3(C(=O)Nc4ccc5c(ccn5C)c4)CCOCC3)c2)C1 72372231 LCHFHCIIBUTRBN-XMMPIXPASA-N 445.607 4.966 0 40 IJAB OCCN1CCN(CCC[C@H]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 77291816 KQKMVCKAKBHVAL-SFHVURJKSA-N 436.543 4.692 0 40 IJAB in-vitro C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccco1)CC(=O)O3 79192331 RWCVMLCYBFWAQS-HGRMNHJNSA-N 438.476 4.908 0 40 IJAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3c(C(=O)NC)sc4ccccc43)CC2)on1 100657903 AMZOVOKKHBOJOE-GASCZTMLSA-N 425.554 4.515 0 40 IJAB CNc1nc(C)c(C(=O)NC[C@H]2CC[C@H](c3c(C(N)=O)sc4ccccc43)CC2)s1 100657987 PGEMYORREZKAGT-OKILXGFUSA-N 442.610 4.511 0 40 IJAB O=C(Nc1ccc2c(c1)OCCO2)Nc1c(NC2CCCCC2)c2ccccc2oc1=O 101095352 BMEXTIPMTZCRPU-UHFFFAOYSA-N 435.480 4.953 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H]1CCCc2ccccc21 219477895 URPOCJSNHXZJIW-QHCPKHFHSA-N 446.572 4.619 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 222599637 OFOLDJZQCSYFOW-DHLKQENFSA-N 438.612 4.919 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222739843 VKKNVABGTVDZLO-GOSISDBHSA-N 430.589 4.699 0 40 IJAB COc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NC(C)(C)C)cc1 223083118 MVXGFDYVRXGBHT-LJQANCHMSA-N 448.563 4.559 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)(C)Cc3ccccc3)cc2)cc1 223252834 PYQCGZASUORQIH-UHFFFAOYSA-N 436.577 4.571 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(C)cc1 223374421 DIUQZHHKPWPIHY-UHFFFAOYSA-N 434.561 4.870 0 40 IJAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(C)=O)cc1 223405108 SVPJTEAIXSLCKT-XMMPIXPASA-N 436.939 4.755 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 223842704 NKRYGUAKTPUHAA-FQEVSTJZSA-N 430.614 4.907 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223974693 FSPAGTLRUCTCQJ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1 224443956 DXCAGWZWHBPDGF-GOTSBHOMSA-N 429.524 4.643 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3)cc2)ccc1C 224911459 LHTSLLNWCLSBTE-UHFFFAOYSA-N 449.576 4.957 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)c1 225864243 SKWHCVUDFHNADJ-UHFFFAOYSA-N 442.581 4.945 0 40 IJAB COc1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225972957 OWILBGDIHZYOJV-UHFFFAOYSA-N 446.020 4.537 0 40 IJAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)C3(c4ccccc4)CCOCC3)n2)c1 257224868 FDTNGOBYHYVADW-DEOSSOPVSA-N 443.547 4.564 0 40 IJAB Cc1nc2ccc(C(=O)N3CCO[C@@H](c4ccc(Nc5ncccc5C)cn4)C3)cc2s1 257289172 PXIHHMZARMJQBG-OAQYLSRUSA-N 445.548 4.660 0 40 IJAB c1ccc(COc2cccc(CN3CCOC[C@H](Cc4ccc5ccncc5c4)C3)c2)nc1 257291404 QGUJEYADLURDPD-XMMPIXPASA-N 439.559 4.900 0 40 IJAB COc1cccc(-c2cncc([C@H]3CN(Cc4nc5ccccc5n4C(C)C)CCO3)n2)c1 257340127 ZERALXANCQUOPZ-RUZDIDTESA-N 443.551 4.656 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 408671159 KBJGNVQKHRQOIP-MRIDXKINSA-N 440.543 4.621 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(Br)cc3)C(=O)[C@H]2C1 408684841 PMTIFOBWAMOJIY-WMZOPIPTSA-N 439.309 4.547 0 40 IJAB COc1ccc(CSCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 409121314 UPCSAXJGBIAUEX-UHFFFAOYSA-N 434.561 4.540 0 40 IJAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1ccc(Cl)c(Cl)c1 409387179 ZZSYXGHYVNSOBY-UHFFFAOYSA-N 428.272 4.825 0 40 IJAB Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(N4C[C@H](C)O[C@H](C)C4)nc3)cc2)n1 507368076 IAPHLJONKFFXEV-HDICACEKSA-N 449.580 4.506 0 40 IJAB COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1cccc(C)c1C 641279 RPMIVBLCIZUEHD-QHCPKHFHSA-N 431.561 4.897 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccc1 870522 YDJNTCGPSIITSN-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)cc1 1223742 FXTJAUKXRHMDIR-UHFFFAOYSA-N 430.533 4.738 0 40 IJAB Cc1ccc(C)c(N2CCN([C@@H](c3cccs3)c3nnnn3C3CCCCC3)CC2)c1 1328348 UQUOJCAAMRFMPK-QHCPKHFHSA-N 436.629 4.768 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 2135823 SVUFPILEHLLGRV-UHFFFAOYSA-N 426.694 4.687 0 40 IJAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCC2)c2ccccc23)cc1 2691192 FPYGMTPZIAUHLX-UHFFFAOYSA-N 435.553 4.588 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1 2969037 KFKIDICCWBGCPS-UHFFFAOYSA-N 439.544 4.661 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccc(Cl)cc2N)c(C)n1CCc1ccc(F)cc1 3329887 YGHKCBHGRAZGKV-UHFFFAOYSA-N 428.891 4.762 0 40 IJAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N(C)Cc1ccccc1 8862436 YDAXKCJYKLCPKH-LLVKDONJSA-N 428.867 4.541 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1OC 8959296 SVYWIIWGIMVUKI-UHFFFAOYSA-N 440.540 4.754 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1C(=O)O 9287794 SUUXSIHNPYXDLZ-MRVPVSSYSA-N 433.085 4.860 0 40 IJAB COc1cc(C)ccc1OCc1nnc(SCc2ccc(Br)cc2)n1C 9306146 SNWLVXPNQQMNNR-UHFFFAOYSA-N 434.359 4.766 0 40 IJAB O=C(Nc1cccc2ccccc12)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519452 CYAJZKBROLTSLX-UHFFFAOYSA-N 439.515 4.628 0 40 IJAB O=C(Cc1ccccc1)Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1 9600050 MEQCNIFHOLLOBQ-UHFFFAOYSA-N 434.546 4.603 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc2ccccc2c1 9614523 ZPPAXNKDOHQDGI-MHZLTWQESA-N 425.459 4.986 0 40 IJAB Cc1ccc(Oc2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9740578 BSFOKOOJOFYEOR-UHFFFAOYSA-N 436.533 4.824 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N(C)Cc2ccccc2N2CCOCC2)c1 9883323 XKHSLRLJANNWQD-MHZLTWQESA-N 443.591 4.952 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cccc(Cl)c2)cc1 9892015 HZAMNYQZHJKOHH-GOSISDBHSA-N 442.968 4.721 0 40 IJAB C[C@@H](NC(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C(C)(C)C)cc1 10111984 VKSGUUMQVSKVMU-IAGOWNOFSA-N 436.577 4.912 0 40 IJAB COc1cc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)cc(OC)c1OC 10232987 BVSITTNUAADFAL-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic CS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 10327626 DFGCEBFEILTOCL-UHFFFAOYSA-N 442.924 4.707 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)c1cccc(Cl)c1 10365690 GYHDRVNGIFLIQF-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB CCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2c(OC)ccc(C)c2s1 12140903 HACMXHDCPOGNBV-UHFFFAOYSA-N 433.524 4.880 0 40 IJAB Cc1cc(NCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)n([C@@H]2CCOC(C)(C)C2)n1 12338377 WXQTVJJTVDLLFQ-HXUWFJFHSA-N 426.948 4.942 0 40 IJAB CCOC(=O)c1sc2nc(CN(C)Cc3cccc(Cl)c3Cl)nc(N)c2c1C 12521485 MYQAGMVLRRGAJO-UHFFFAOYSA-N 439.368 4.697 0 40 IJAB C[C@@H](NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cccc(Cl)c1 12631206 SDKLVWBFOLPGPT-OAHLLOKOSA-N 446.931 4.700 0 40 IJAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(OCc3ccccc3)c2)cc1 12653505 UKOGYANLABJHFQ-DEOSSOPVSA-N 443.503 4.541 0 40 IJAB CC[C@H](CNC(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O)c1ccccc1 12750692 PVRMHSKAMROYTL-GOSISDBHSA-N 431.561 4.743 0 40 IJAB O=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccc2ccccc2c1 12897541 YSNYCRWLRJTKCQ-UHFFFAOYSA-N 436.512 4.765 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 13068973 MIDGNCFMUWBJJV-UHFFFAOYSA-N 444.597 4.701 0 40 IJAB O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 13075381 SXBYIUSWTGRARF-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N1CCc2ccccc21 13121378 SPYHPYQMZABWBD-GFCCVEGCSA-N 430.327 4.569 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccccc3N3CCCC3=O)cc12 13126028 QRYOASMUJVDLTK-UHFFFAOYSA-N 434.496 4.914 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc21 13610528 SSZHZBLICCBEHN-UHFFFAOYSA-N 436.533 4.834 0 40 IJAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 13671361 CXFOOJSBNCYOKY-UHFFFAOYSA-N 440.952 4.515 0 40 IJAB COc1ccc(NC(=O)CS[C@H]2c3ccccc3C(=O)N2CCc2ccccc2)cc1 13957674 WGYOOQRMBPAUBO-VWLOTQADSA-N 432.545 4.764 0 40 IJAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)Nc1ccc(CN2CCCC2)cc1 14134631 HVUIZZCOMOSXFJ-HXUWFJFHSA-N 434.609 4.710 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1 14269177 APMWHSBVCCRBFB-UHFFFAOYSA-N 445.500 4.821 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CC(=O)Nc3ccccc32)cc1 15854688 QQJDSHYIAIRBCA-UHFFFAOYSA-N 425.488 4.761 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)cc1Br 16226689 FDKGRHFDUDVNDF-UHFFFAOYSA-N 445.338 4.746 0 40 IJAB C[C@@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccccc1Br 17964712 CDLFWODYUFLNGD-CYBMUJFWSA-N 441.354 4.800 0 40 IJAB C[C@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)[C@@H]2C1 18247199 DNCFJPFQNZRNOK-QANKJYHBSA-N 442.309 4.594 0 40 IJAB CC(=O)NCCCc1ccc(-c2csc(NC(=O)Cc3ccccc3Cl)n2)cc1 18706453 ZYYJIHQODAFZEH-UHFFFAOYSA-N 427.957 4.713 0 40 IJAB O=C(Cc1cccc(F)c1)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 19293756 QGRLWEJASHHOEK-UHFFFAOYSA-N 435.524 4.820 0 40 IJAB O=C(C1[C@H]2CCCC[C@@H]12)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1 19350074 FBZQONYDJDDHPN-NHJWOMDBSA-N 443.526 4.742 0 40 IJAB CCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19503177 TXKPBHQNJTXOCY-LOSJGSFVSA-N 448.607 4.552 0 40 IJAB CCn1cc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)c2ccccc21 19524764 UCMXEHYGSBTWKO-XZOQPEGZSA-N 440.971 4.699 0 40 IJAB Cc1noc2nc([C@@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)(F)F)c12 19564215 PPSKZQDKLSOJSH-CYBMUJFWSA-N 447.461 4.657 0 40 IJAB COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4cccc(F)c4)C[C@H]23)c1 19566342 MZACGVDQGOVDNR-ZONZVBGPSA-N 444.550 4.965 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19892163 YNUYMMLZCMRDKN-UHFFFAOYSA-N 433.983 4.994 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cc(C)ccc2OC)S1(=O)=O 20063522 KJALOKSQXAAAHD-UHFFFAOYSA-N 448.544 4.571 0 40 IJAB O=C(O)c1cc(NC(=S)NC(=O)c2ccccc2Br)c(Cl)cc1Cl 20151747 VSKGKYQCIQGKNF-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB CCN(CC)C(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20448051 HLKDSKPGLZXABK-UHFFFAOYSA-N 446.594 4.525 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 20460200 COOONSIWKJTJTG-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 22428503 NQLDYAYMLLTWJY-QFIPXVFZSA-N 442.968 4.803 0 40 IJAB COc1cc(-c2noc(-c3ccccc3NC(=O)CCC(C)C)n2)cc(OC)c1OC 22463218 MIMHYZOJEJVWJY-UHFFFAOYSA-N 425.485 4.804 0 40 IJAB CCN(C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)C1CCCCC1 22534055 VIRMWIAUSUBQSM-GOSISDBHSA-N 426.582 4.621 0 40 IJAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c1ccccc1Br 23525937 LXGUTKWIITZLGM-OXQOHEQNSA-N 431.374 4.779 0 40 IJAB CCCSc1ncc(Cl)c(C(=O)NCCCC(=O)Nc2ccc3ccccc3c2)n1 46086014 BFXLJHDGMDAHNC-UHFFFAOYSA-N 442.972 4.934 0 40 IJAB O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 57315198 HEQDARYCNIEJNC-UHFFFAOYSA-N 439.515 4.527 0 40 IJAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)Nc1ccccc1 59109404 KKCPCSKULWJPMJ-UHFFFAOYSA-N 425.204 4.788 0 40 IJAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)O[C@H](c1cccc(F)c1)c1ccccn1 65576654 SQTAQWDEOLNIEH-YSRWDZFWSA-N 436.527 4.576 0 40 IJAB Nc1nc2c(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c(Cl)ccc2s1 72230245 PVAXWIKQPAZRGG-UHFFFAOYSA-N 441.771 4.801 0 40 IJAB COc1cccc(CN2CCC[C@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)c1 72330504 BVIJHVMBGZKGKJ-OFVILXPXSA-N 433.527 4.613 0 40 IJAB CC(=O)N1CC[C@H](c2c(C(=O)N(C)CCOc3ccccc3F)sc3ccccc23)C1 72352614 NLMINTFKINULEM-KRWDZBQOSA-N 440.540 4.527 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC[C@@H]1c1cc(Nc2ncccc2C)cc(C)n1 72372515 PTFNOIMOBMTDIG-HXUWFJFHSA-N 432.524 4.832 0 40 IJAB COc1ccc(CCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccccc2F)cc1 72377000 CLRPVOINNUXACA-QFIPXVFZSA-N 434.515 4.560 0 40 IJAB COc1cccc(C(=O)N2CC[C@](Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)C2)c1 72391062 KFHFCFHSAHRPOG-MUUNZHRXSA-N 442.559 4.525 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC[C@@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1 72398655 RVMWWVHTKRNJOS-VYWDTDEQSA-N 426.564 4.763 0 40 IJAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607584 BJRIIZLGQPDDKD-UHFFFAOYSA-N 434.336 4.683 0 40 IJAB CC1(C)C[C@@H](N(Cc2ccccc2)C(=O)c2cc(N3CCOC3=O)ccc2F)C(C)(C)O1 95991728 SPAKVRQOOSQPAK-OAQYLSRUSA-N 440.515 4.771 0 40 IJAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 102149299 DODUMQNAZHSEGL-JXSLOMFPSA-N 432.973 4.695 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 218901754 GXLDIDYEZUWSID-UHFFFAOYSA-N 428.282 4.797 0 40 IJAB C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220250875 JHKRWGOSBIHYCA-VIFPVBQESA-N 439.723 4.579 0 40 IJAB O=C(NCc1ccc(Cl)cc1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 220711563 XTSPCRUKSDALOR-MRXNPFEDSA-N 428.895 4.693 0 40 IJAB O=C(c1cc(-c2cccs2)on1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220929702 XWZBMAXODQVXDK-ZDUSSCGKSA-N 426.523 4.610 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 222802700 PQXIZZPMJYIVME-OAQYLSRUSA-N 449.016 4.773 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222848157 OKWGEZUWUZHPBB-GOSISDBHSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223060031 RXCNQKRKTOUPGS-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223868062 ODMSGOZJZPXASV-LJQANCHMSA-N 442.600 4.843 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccccc1C 224102809 NJDAHAOYXUBGHY-UHFFFAOYSA-N 446.547 4.554 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 225160236 SEYGPTDLRYTFDW-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 225348541 UIJDYUBEQRQADA-VQTJNVASSA-N 442.625 4.569 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225521930 QFHKDHCQWHMYQW-RUZDIDTESA-N 444.575 4.575 0 40 IJAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCc2ccccc2Cl)n1 225938462 XZYBXYLYFZNDGZ-UHFFFAOYSA-N 429.899 4.626 0 40 IJAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(NC(C)=O)cc2)C1 257211730 CAEFUPPOUWCQTR-ZDXQCDESSA-N 444.959 4.803 0 40 IJAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4cccc(-n5cnnc5)c4)C3)n2)c1 257234870 GVKRNJMYWGABSZ-QHCPKHFHSA-N 437.547 4.581 0 40 IJAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)cn1 257306915 SWOFVJUIDSFLSO-FQEVSTJZSA-N 443.503 4.655 0 40 IJAB C[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 409001845 LCKIRZQDSOAUIG-OEOAZWSVSA-N 433.552 4.700 0 40 IJAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409360409 PRPHQVNIRLGRBS-KGENOOAVSA-N 432.501 4.914 0 40 IJAB O=C(NC[C@H]1CCOc2ccccc21)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 518723692 LRTDSOLTPVPLOO-AUSIDOKSSA-N 444.510 4.782 0 40 IJAB CC(=O)c1cc2c(cc1C)[C@H](C)CC(C)(C)N2C(=O)CSc1nnnn1-c1ccccc1 584906278 SLSQDXUWHPZWRG-MRXNPFEDSA-N 449.580 4.584 0 40 IJAB COC(=O)c1ccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 603683659 BCUCBZDCHVOUJR-MRXNPFEDSA-N 436.508 4.665 0 40 IJAB COc1cc(C(=O)Nc2ccccc2-c2ccc(C)s2)cc(Cl)c1OCC(N)=O 1531873442 RSVQCKCZNGQVSI-UHFFFAOYSA-N 430.913 4.502 0 40 IJAB COC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc4ccccc34)o2)c1 875906 YVAUXOXDPKINTC-UHFFFAOYSA-N 436.489 4.889 0 40 IJAB COc1ccccc1NC(=O)Cn1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O 941408 XSSXDLXEJWYDLS-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB CCCCCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(F)cc21 2095996 LHEAAMCDLYNVAY-QFIPXVFZSA-N 437.500 4.569 0 40 IJAB O=C(c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1)N1CCOCC1 2119981 OGAVGOCFKJERIK-UHFFFAOYSA-N 436.309 4.618 0 40 IJAB biogenic COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2cccc(OC)c2)cc1 2201675 OJNUGVWIANCIDA-UHFFFAOYSA-N 430.504 4.940 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1 2427737 NNNGRQPMJFWTBN-INIZCTEOSA-N 434.562 4.639 0 40 IJAB COc1ccc(NC(=O)c2ccccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1 2449637 RGRANSDFNJCTOH-UHFFFAOYSA-N 431.448 4.682 0 40 IJAB CCN(CC)c1ccc(NC(=O)COC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 3275342 IPPXQTAWQYHPOE-UHFFFAOYSA-N 441.915 4.945 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1Cl 8645108 NIWMTMNMZQHWDT-UHFFFAOYSA-N 442.759 4.658 0 40 IJAB CCN1/C(=C/C=c2/sc3nc4ccccc4n3c2=O)Oc2ccc(-c3ccccc3)cc21 8654311 MPBDKBYRKQYQSG-KZSQTELISA-N 437.524 4.836 0 40 IJAB Cc1sc2nc(CSCC(=O)Nc3c(Cl)cccc3Cl)[nH]c(=O)c2c1C 8684408 DUQUYPDUZVDSLJ-UHFFFAOYSA-N 428.366 4.780 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1 8754942 JAFWZLDITFNXDV-UHFFFAOYSA-N 438.553 4.654 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)S2 9294994 AYZXOOAIBODGQD-MOPGFXCFSA-N 445.951 4.729 0 40 IJAB CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1 9390910 LDFJTFLSBMESRW-UHFFFAOYSA-N 438.641 4.854 0 40 IJAB CCc1cccc2c(C(=O)[C@@H](OC(=O)CCn3c(C)csc3=O)c3ccccc3)c[nH]c12 9463277 WIUQGIMWDUITGX-DEOSSOPVSA-N 448.544 4.819 0 40 IJAB Cc1ccc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc1F 9632994 NEKMCTQDSTUWLZ-UHFFFAOYSA-N 435.542 4.564 0 40 IJAB C[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 9669975 KNMBNYGDIIJRIW-OAQYLSRUSA-N 441.575 4.882 0 40 IJAB O=S(=O)(c1ccc(Br)s1)N1CCC[C@@H]1c1nc2ccccc2s1 9712904 SHPASTPLXGHJDY-LLVKDONJSA-N 429.386 4.646 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)o2)cc1 10045193 CDUIAFHOCBCXAI-UHFFFAOYSA-N 448.519 4.993 0 40 IJAB O=C(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)c1ccccc1Cl 11665520 HGSBMNWXDHFZQE-UHFFFAOYSA-N 426.867 4.759 0 40 IJAB c1ccc(CN2CC[C@H](CNc3ncc(-c4cnccn4)c(-c4cccs4)n3)C2)cc1 12184769 VTDBGVLQHNQTHG-LJQANCHMSA-N 428.565 4.596 0 40 IJAB CC1(C)Cc2c(c(-c3ccco3)nc3oc4c(=O)n(Cc5ccccc5)cnc4c23)CO1 12324455 UROBYTRDWGEOPT-UHFFFAOYSA-N 427.460 4.697 0 40 IJAB CCOC(=O)[C@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1ccc(C)cc1)C(F)(F)F 12412273 MSNIAZFBXUGTTK-GOSISDBHSA-N 448.363 4.677 0 40 IJAB Cc1ccccc1-c1noc(COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)n1 12623173 ZNDLAGODFWILLK-UHFFFAOYSA-N 436.899 4.917 0 40 IJAB CCOc1c(Cl)cc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1OC 12737697 PFIXNLTWNIULIE-UHFFFAOYSA-N 427.932 4.822 0 40 IJAB CN(Cc1ccc(OC(F)F)cc1)Cc1cc(=O)n2c(-c3ccccc3)csc2n1 12810752 WFIFOXKDHHJOGT-UHFFFAOYSA-N 427.476 4.656 0 40 IJAB CCCC[C@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 12872321 AQPZPKZQFIJYSC-IBGZPJMESA-N 441.524 4.756 0 40 IJAB biogenic CCOc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1OCC 13008375 CQTIKLULPFIBEP-UHFFFAOYSA-N 430.570 4.525 0 40 IJAB C[C@@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccc(Br)cc1 13049391 JQNBYKBOGUOJBS-CQSZACIVSA-N 442.313 4.855 0 40 IJAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1sccc1C 13117840 WKGDLDJEFKCQGH-HNNXBMFYSA-N 433.599 4.815 0 40 IJAB COc1cccc(C(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CN(C)CC4)c1 13401839 DOLAIMXJPKMGMO-UHFFFAOYSA-N 435.574 4.835 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)c1ccccn1 13502120 SOIPYLXAQNONRE-QHCPKHFHSA-N 435.499 4.646 0 40 IJAB COc1ccc2c(C(=O)CSc3nnc(-c4ccoc4)c(-c4ccoc4)n3)c[nH]c2c1 13570065 CXAIMKVPLIDFRP-UHFFFAOYSA-N 432.461 4.857 0 40 IJAB Cc1cccc(CCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 13673963 DQIARPIDXIOQJJ-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccn1Cc1ccc(Cl)c(Cl)c1 13991920 HITMOMIPLSSFHT-MRXNPFEDSA-N 447.362 4.955 0 40 IJAB C/C=C/c1ccc(OCC(=O)N(C)Cc2cc(Br)ccc2OC)c(OC)c1 14113564 RUBNRPRKSQYHSG-AATRIKPKSA-N 434.330 4.537 0 40 IJAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1 14117452 WKFLNVSPDLOASJ-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB O=c1c2ccccc2nc(SCc2nc3ccccc3n2C(F)F)n1C[C@@H]1CCCO1 14902731 ZGTWOAMEZWGGOO-AWEZNQCLSA-N 442.491 4.613 0 40 IJAB CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl 15229500 LOZMTJUPKACQEG-HNNXBMFYSA-N 440.824 4.765 0 40 IJAB O=C(Nc1ccccc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 15707319 NPSASBPFLCUDOU-SFHVURJKSA-N 438.850 4.584 0 40 IJAB biogenic,in-vitro O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1 15882416 ICEDRDHMGSRXEB-UHFFFAOYSA-N 445.519 4.629 0 40 IJAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 15982826 MSIQYRDMUYUYIV-XMMPIXPASA-N 446.572 4.513 0 40 IJAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 17098457 QTRONVMNROWECJ-UHFFFAOYSA-N 433.512 4.557 0 40 IJAB COc1ccccc1-c1noc(Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)n1 18960034 VNDPHBALUHPJCP-UHFFFAOYSA-N 430.489 4.540 0 40 IJAB O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 19370891 SSJNHGFHPCFYQM-YIXXDRMTSA-N 431.555 4.923 0 40 IJAB CCOc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2ccncc2C)cc1 19532975 SYKVOYPSLPARBH-XMMPIXPASA-N 430.552 4.850 0 40 IJAB C[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 19645097 NNGYGBWIDHQRIL-XIRDDKMYSA-N 446.613 4.765 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1-c1ccc(CO)o1 20151677 LMSOQGJEVTWRKU-UHFFFAOYSA-N 438.549 4.872 0 40 IJAB CC(C)OC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)o1 20197054 WNKIWXWNYORZCN-UHFFFAOYSA-N 431.901 4.686 0 40 IJAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 20450539 ALVJCHBEWRZRTM-MHECFPHRSA-N 432.520 4.982 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1)c1ccccc1 20456271 WJQFBMPTIPDMTO-QHCPKHFHSA-N 436.577 4.766 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1ccc(C)cc1 20617462 RMCSSWPZJCNGAQ-SGEDCAFJSA-N 443.503 4.739 0 40 IJAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc(OCC)c1OCC 22087944 IQXVYACZWNASMJ-UHFFFAOYSA-N 435.524 4.809 0 40 IJAB CC[S@@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 22227760 VZKTYAGTUMTVDS-INZIPBBXSA-N 437.517 4.790 0 40 IJAB COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)c2cccc(C)c2)CC1 23181750 QGFLNGCVAWSCID-NLFFAJNJSA-N 449.620 4.747 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccncc4)c3)no2)cc1OCC 28221819 OVFUOESWKQQDQO-UHFFFAOYSA-N 430.464 4.848 0 40 IJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 30755810 PVTSHCUASIAION-GOSISDBHSA-N 438.549 4.764 0 40 IJAB O=C(c1cc(Cl)c2c(c1)OCCO2)N(C[C@H]1CCCO1)c1nc2ccccc2s1 32518573 NXIGZNOBVICYDM-CQSZACIVSA-N 430.913 4.547 0 40 IJAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NC(c1ccccc1)c1ccccc1 34791682 MBBLZPVRQYNJDW-UHFFFAOYSA-N 425.517 4.504 0 40 IJAB CN(Cc1ccccc1NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)C1CCCCC1 40051509 BZTXSSKNYSMCSH-XMMPIXPASA-N 435.568 4.821 0 40 IJAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C)c2)cc1 48990983 DJSBRVQWTXINTE-UHFFFAOYSA-N 430.551 4.533 0 40 IJAB CC(C)c1ccc(OCC(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57317304 PDJODVZVAIVCMJ-UHFFFAOYSA-N 444.856 4.747 0 40 IJAB CCc1cc(C(=O)N2CCCC[C@@H]2Cc2c(C(=O)NC(C)C)sc3ccccc23)on1 72370415 UKDMEWZZGVVSNT-QGZVFWFLSA-N 439.581 4.827 0 40 IJAB Cc1c(C(=O)N(C)CC2CCN(C[C@@H](O)c3ccccc3)CC2)oc2c(Cl)cccc12 84068085 ZNZSQPBGALHWBQ-JOCHJYFZSA-N 440.971 4.912 0 40 IJAB COc1cccc([C@H]2CC(c3cccc(C)c3)=NN2S(=O)(=O)c2ccccc2)c1OC 95116688 PUSUNTRSVYAGGI-JOCHJYFZSA-N 436.533 4.552 0 40 IJAB CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cc(-c2ccccc2)nc2ccccc12 106177240 IGPWNPHZHSAING-UHFFFAOYSA-N 442.540 4.898 0 40 IJAB CCn1cc(C(=O)N2CCS[C@H](c3ccccc3Cl)CC2)c(=O)c2ccc(C)nc21 206993440 TXOQKZZNKXRXNC-FQEVSTJZSA-N 441.984 4.699 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 218880534 KSNVPQTYEZSLLN-UHFFFAOYSA-N 434.330 4.859 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220689706 GCBIIHCHPDWYMY-SJKOYZFVSA-N 447.359 4.555 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220713844 ATYNHACZCAEPDA-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 223090032 RAMPLVLOVDFFAU-MOPGFXCFSA-N 430.589 4.948 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1cccnc1 223335658 AKBQIIBJELLRLX-DHIUTWEWSA-N 429.549 4.650 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccc(C)cc1)c1ccccc1 223545691 LIVFAIWMOMOZLX-SANMLTNESA-N 430.548 4.800 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223918962 FSPCQBOGUYKOEA-INIZCTEOSA-N 437.367 4.542 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccccc3)cc2)cc1 223996959 HASCNYXKOXPNEN-UHFFFAOYSA-N 440.590 4.572 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 224066849 APONVVZUHPVEHN-HSZRJFAPSA-N 444.616 4.825 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3cc(Cl)ccc3C)c2)cc1 224280960 QKVFRKGOJAOXRT-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225195345 WJJBZMPVNJECKK-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225197848 ZWVWBYCKASGSSG-UYAOXDASSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225197886 ZWVWBYCKASGSSG-AZUAARDMSA-N 445.003 4.976 0 40 IJAB COc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1C 257217423 CYWDEQWWPVXLFH-XUTJKUGGSA-N 448.567 4.698 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260928829 KYUDNLVYLBPDOS-NFBKMPQASA-N 430.614 4.651 0 40 IJAB CCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cccc(Cl)c2C)n1 408692475 NFTVPDQCHUZKIQ-UHFFFAOYSA-N 433.737 4.798 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)cc1 409160132 PQROOFIYQZOYOT-CXUHLZMHSA-N 437.304 4.677 0 40 IJAB Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCCCC2)cc1 409212541 MYZGGVVQXUKXDT-UHFFFAOYSA-N 434.609 4.856 0 40 IJAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CC[C@H](c5cccc(F)c5)C4)cc3C2=O)c1 552185521 VJUCVFXLHYXZAM-FQEVSTJZSA-N 442.490 4.873 0 40 IJAB Cc1sc(NC(=O)[C@@H]2CCC(=O)c3ccccc32)nc1-c1ccc2c(c1)CCC(=O)N2 563675694 CDDKQOQTROECQH-GOSISDBHSA-N 431.517 4.702 0 40 IJAB Cc1c(NC(=O)c2csc(-c3ccc(C(C)C)cc3)n2)cccc1N1C(=O)N[C@H](C)C1=O 572158044 XERHMCMKRXTXNU-OAHLLOKOSA-N 448.548 4.939 0 40 IJAB O=C(/C=C/c1cnc[nH]1)N1CCC[C@@H](c2cc3ccccc3c(Nc3nccs3)n2)C1 585291270 MPNJVRMARCOAGV-IWAYRVGRSA-N 430.537 4.577 0 40 IJAB CN(C)[C@@H](CNC(=O)NCc1ccccc1COCc1ccccc1)c1ccc(F)cc1 615395041 YZYWSGNYJOHVIK-VWLOTQADSA-N 435.543 4.645 0 40 IJAB O=C1NN(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)[C@H]1c1ccccc1 538559 LMUQHXHWJWQXSD-WOJBJXKFSA-N 436.309 4.853 0 40 IJAB in-vitro Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)c(C)c1 687419 GVTDZDGMLQVFDS-UHFFFAOYSA-N 445.386 4.901 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2-c2ccccc2)cc1 877852 XFKVYBRONUQTFP-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1ccccc1C(=O)NC1CCCCC1 1003950 BWWIRJZNVHZUGV-UHFFFAOYSA-N 431.330 4.529 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1 1221437 MSEGMUNYOGNWDU-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB CC[C@H](C(=O)OCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)c1ccccc1 2631719 DXPOHZWEYDMVRU-QHCPKHFHSA-N 446.503 4.623 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C3=O 2704136 FXUCHKNGDUVATA-QHCPKHFHSA-N 425.440 4.576 0 40 IJAB Cc1ccc(CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)cc1 2969264 JKKIZPXLDJCMDM-UHFFFAOYSA-N 428.565 4.934 0 40 IJAB COc1cc(CN(C)Cn2nc3c(Cl)cc(Cl)cn3c2=S)ccc1OC(F)F 3387703 MESQSUSBEQDJMW-UHFFFAOYSA-N 449.310 4.872 0 40 IJAB Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@@H](C)C(C)C)nnc1-c1ccncc1 3417714 DBMPYGZGLKXVPJ-HNNXBMFYSA-N 429.977 4.544 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3ccc(NC(=O)c4ccccc4)cc3)o2)cc1 8752205 JONKADRAVRHPMF-UHFFFAOYSA-N 445.500 4.973 0 40 IJAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)o1 8922962 RXPKYAKTJXRVIQ-JOCHJYFZSA-N 430.287 4.902 0 40 IJAB CCOc1ccc(C(C)=O)cc1CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 8965921 WYBOBFLDNYZSLK-HNNXBMFYSA-N 442.560 4.923 0 40 IJAB Cc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1-c1ccc(Cl)cc1)C(=O)N2C 9076268 PWZDKQBMBIIPAI-ZHZULCJRSA-N 427.891 4.865 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)OCc1cc(=O)oc2cc(Br)ccc12 9119705 GUQDHMLKFWQGSE-UHFFFAOYSA-N 441.199 4.860 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1 9209444 KIXOQLCUOMHEKT-RTBURBONSA-N 449.511 4.886 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(Cl)cc1 9225707 NFSFNTUYIDJGSI-HSZRJFAPSA-N 438.911 4.959 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2 9239598 GURQFIFTQAWUAU-FGZHOGPDSA-N 435.597 4.808 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1 9490925 CORBCLXBMLQEAK-UHFFFAOYSA-N 449.532 4.549 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cc3csc(-c4ccccc4)n3)n2)cc1 9494434 NRPYICQXJRZOLT-UHFFFAOYSA-N 448.573 4.751 0 40 IJAB C[C@H]1CSC(N(C(=O)[C@H]2CCCN2C(=O)c2cccs2)c2ccc(Cl)cc2)=N1 9581981 QTFGBXCUHJDUCL-XJKSGUPXSA-N 433.986 4.531 0 40 IJAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1 9704146 NQGAKQKAERUIES-ZDUSSCGKSA-N 425.901 4.695 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1 9726148 AGNJFTDAOYOZTE-UHFFFAOYSA-N 433.552 4.786 0 40 IJAB CCCOc1ccc(NC(=O)COCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 9763277 JIBKTDMAVBXDQL-UHFFFAOYSA-N 434.492 4.862 0 40 IJAB C[C@H](NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1ccco1 9836095 SJHNDSWPNVJJOX-INIZCTEOSA-N 436.512 4.560 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCCc1cccs1 9910024 XVFTZICBBIQXJB-UHFFFAOYSA-N 432.574 4.718 0 40 IJAB O=C(COc1ccccc1[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1)N1CCCC1 9951325 YCQCSDOCZSDDGG-VWLOTQADSA-N 445.494 4.598 0 40 IJAB C[C@H]1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c2ccccc2S1 9951593 MBBFLENGBVOOAN-INIZCTEOSA-N 447.589 4.825 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(C)=O 10059489 UCOHSJYJUOKSMR-UHFFFAOYSA-N 426.494 4.637 0 40 IJAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 10253066 QTJZVLGZWYCTOL-UHFFFAOYSA-N 436.558 4.938 0 40 IJAB C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1nnc(-c2cccs2)o1 10886546 MITYAHRHGFRKGI-ZDUSSCGKSA-N 438.484 4.920 0 40 IJAB CCCN1C(=O)[C@@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)N=C1c1ccccc1 12411079 ZUFQPUIJEJERAL-HSZRJFAPSA-N 445.485 4.672 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c(C)c1 12636998 HCNYUDLXLSZJIU-OAQYLSRUSA-N 438.553 4.503 0 40 IJAB Cc1ccc(NC(=O)Cc2csc(-c3ccsc3)n2)cc1I 12766704 UUJJCQWYHUGGEN-UHFFFAOYSA-N 440.331 4.966 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 12874970 JNAHIUPTSZYBFQ-NRFANRHFSA-N 438.553 4.531 0 40 IJAB Cc1csc(SCc2c(C(=O)Oc3ccc(-n4cnnn4)cc3)oc3ccccc23)n1 13095590 NAWWUGQWPQISJG-UHFFFAOYSA-N 449.517 4.685 0 40 IJAB COc1ccc(Cl)cc1C(=O)CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1 13566511 CIFWJCYUIKBWMH-UHFFFAOYSA-N 449.923 4.633 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 13584939 MRVGLOGIMHMZLB-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB C[C@@H](Sc1nc2ccc(Cl)cc2c(=O)[nH]1)C(=O)Nc1ccccc1C(F)(F)F 13633771 FPCYPCDICQDPRQ-SECBINFHSA-N 427.835 4.715 0 40 IJAB CSc1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 13845221 VFOQBVYKMWQRPP-NSHDSACASA-N 433.382 4.509 0 40 IJAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 13924054 BPQQTIVPOQKUGT-STZFKDTASA-N 427.456 4.876 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2Br)NC(=S)N1 13942688 XGABAQVSTXWHCM-MRXNPFEDSA-N 436.762 4.534 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2cc(Cl)ccc2OC)n1CC 14084726 GZMRNDFVUNZDDA-UHFFFAOYSA-N 430.961 4.920 0 40 IJAB CCCNC(=O)[C@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)c2ccccc2O1 14171549 CSWBEULYVMMJFF-RUZDIDTESA-N 428.532 4.529 0 40 IJAB CC(=O)c1sc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)nc1-c1ccccc1 14657693 SBHRTACOEFMLSF-UHFFFAOYSA-N 447.560 4.812 0 40 IJAB CC(C)c1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 15386993 KZMVFPIKEZRCIN-UHFFFAOYSA-N 428.579 4.945 0 40 IJAB CO[C@H]1CCC[C@@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccncc2)C1 19286989 ADMCXSDCBWUGQJ-PKTZIBPZSA-N 430.552 4.581 0 40 IJAB Cc1nc([C@]2(O)CCCN(C3CCCC3)CC2)sc1CCOc1ccc(F)c(F)c1 19705417 ICHLFLHTRCYYBO-QHCPKHFHSA-N 436.568 4.967 0 40 IJAB COc1ccccc1[C@@H]1CC(=O)c2cn3nc(SCc4ccc(C)cc4)nc3nc2C1 20796543 YFVGHCFBYBNDSC-KRWDZBQOSA-N 430.533 4.646 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(Br)s1 21072912 GHOXONQYTDDAPC-UHFFFAOYSA-N 435.343 4.667 0 40 IJAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)Nc4ccc(C)c(C)c4)c3)nc2c1 21100162 ANLXNHMYRYLZBH-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O 21936384 MZBCUEHGBGVCPE-SCLBCKFNSA-N 440.956 4.859 0 40 IJAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1occc1C(=O)OC 24039698 PYZJTZVTMCTSPI-UHFFFAOYSA-N 446.579 4.872 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C1 25901541 JNHBEANJALOXAM-RDPSFJRHSA-N 448.563 4.914 0 40 IJAB CCOc1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 26119690 FTNLBHBOAUKXNV-UHFFFAOYSA-N 448.610 4.624 0 40 IJAB Cc1ccc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)cc(=O)c2c1 28289906 SHWGUPJKZUVSAP-QFIPXVFZSA-N 432.564 4.966 0 40 IJAB CCc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)N2CCCCC2)cc1 28402795 OTXGSGLCAQHMMU-HSZRJFAPSA-N 432.564 4.929 0 40 IJAB C[C@H](NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)C(c1ccccc1)c1ccccc1 31379591 RBZOUUNDHPDWOZ-CYFREDJKSA-N 428.532 4.755 0 40 IJAB COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H](C)Oc3ccccc3OC)n2)cc1 32622966 DKPJNBPFJVTTGE-INIZCTEOSA-N 445.475 4.827 0 40 IJAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)nc12 33067835 YYNGFLNBPZLNOO-UHFFFAOYSA-N 443.547 4.737 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1[nH]nnc1Nc1ccc(OCc2ccccc2)cc1 38654647 OWRDYPQMTLYOMY-UHFFFAOYSA-N 433.899 4.711 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 43729688 ZMNBCJXBGZZQOX-LNEBKTTKSA-N 444.531 4.645 0 40 IJAB CC(C)OCCCNC(=O)C1CCN(C(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)CC1 57595290 QTIZFIQYRVDVPX-FQEVSTJZSA-N 448.673 4.683 0 40 IJAB CCOc1ccccc1N1CCN([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)CC1 58448476 RPGHBXFCZCAHEA-NRFANRHFSA-N 429.564 4.902 0 40 IJAB O=C(NC1(c2cccc(Br)c2)CCOCC1)c1cccc(C(F)(F)F)c1 60034322 UNEYPPPVDNITTH-UHFFFAOYSA-N 428.248 4.904 0 40 IJAB CN1c2ccc(Cl)cc2-c2nc(SCc3ccc(F)c(F)c3)ncc2S1(=O)=O 67260133 VIMYMMPXAZCXLM-UHFFFAOYSA-N 439.896 4.506 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3cccc(C)c3)no2)CCN(Cc2ccc(O)cc2)CC1 72393961 ASCUQYABBGSEAF-UHFFFAOYSA-N 434.536 4.744 0 40 IJAB Cc1nc(CNS(=O)(=O)c2ccc(Br)cc2)oc1-c1ccc(Cl)cc1 79092362 LSRYKUBFXWKIST-UHFFFAOYSA-N 441.734 4.544 0 40 IJAB Cc1ccc(-c2ncco2)cc1NC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C 95444057 RYMBKWLMOYPXPL-UHFFFAOYSA-N 427.386 4.810 0 40 IJAB O=C(c1cccs1)N1CCCN(CCSc2ccnc3cc(Cl)ccc23)CC1 95454776 UWFLDDNXEFLKME-UHFFFAOYSA-N 432.014 4.890 0 40 IJAB Cc1nnc(SCc2c(C(=O)NCC3([C@@H](C)CCO)CCC3)oc3ccccc23)s1 95463543 HUMXQBSPQLFXDE-AWEZNQCLSA-N 445.610 4.804 0 40 IJAB COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100863398 AQPFGMRILAIOMH-ONIAQPFYSA-N 427.522 4.504 0 40 IJAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)[C@H]1C[C@H]2CC[C@H]1C2 102149305 DODUMQNAZHSEGL-VCAMNPENSA-N 432.973 4.695 0 40 IJAB COc1cc(OC)c([C@@H]2Nc3nonc3N=C3C[C@H](c4ccccc4)CC(O)=C32)cc1OC 102832992 ZIRQMJOMGXZTBH-FPTDNZKUSA-N 448.479 4.724 0 40 IJAB Cc1cc(C(=O)NCc2ccc3ccccc3c2)ccc1NS(=O)(=O)c1ccccc1 222777789 NTFAFUVWPLTTEG-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB COc1ccc(CN(C(=O)CSCc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223061613 CFBSDCRPCJYRLK-LJQANCHMSA-N 442.625 4.569 0 40 IJAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccco1 223336963 VIUDXXPQAYBSDY-DHIUTWEWSA-N 430.533 4.647 0 40 IJAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(OC)ccc2OC)cc1 223677823 VWMBJYPDTGHZIV-UHFFFAOYSA-N 449.912 4.959 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C 224085449 PVRAPSUCTCNFGK-SFHVURJKSA-N 428.548 4.660 0 40 IJAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)c1ccc(Cl)cc1Cl 225239478 RDGVLXYHCBONGX-VGOFMYFVSA-N 428.366 4.702 0 40 IJAB O=C(O)CN(Cc1ccc(F)c(Cl)c1)C(=O)COc1ccccc1Oc1ccccc1 257205971 BBHVAAHNLCNLKP-UHFFFAOYSA-N 443.858 4.764 0 40 IJAB Cc1nc(Nc2cccc([C@@H]3CN(C(=O)c4cccc5cccnc45)CCO3)n2)sc1C 257304899 SNONVMYJDHLZBM-FQEVSTJZSA-N 445.548 4.660 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Br)cc1OC 260766280 JMLXFKAZLBTNQU-ZUSMLRIVSA-N 448.386 4.841 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccc(C)cc1 408557442 MTAHNUIBTKHWDM-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2ccc(Cl)c(Cl)c2)o1 408560524 DCALIHSZRONNDT-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB O=C(NC[C@H]1OCCc2cn(Cc3ccccc3)nc21)c1ccc(Oc2ccccc2)cc1 585111559 WFEZHVYXTCXGRP-RUZDIDTESA-N 439.515 4.768 0 40 IJAB CCO[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(CCCN(Cc3cc4ccccc4o3)C2)C1 2037873492 PKCMVBRQZKOOOY-IGKIAQTJSA-N 432.564 4.853 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 631205 YGEZDQXRCRYNBZ-UHFFFAOYSA-N 426.460 4.522 0 40 IJAB O=C(COc1ccc(Br)cc1Br)NCc1ccccc1Cl 945311 WGUYVEMJEJIKJN-UHFFFAOYSA-N 433.527 4.560 0 40 IJAB COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C 2118282 RRHIZLCOQXUPFO-RDGATRHJSA-N 442.515 4.752 0 40 IJAB biogenic COc1ccccc1C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1 2436378 LBLZFEFINKEGFD-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCCc1ccc(Cl)cc1Cl 2649415 JSIGYESMNTUXMZ-QPJJXVBHSA-N 446.252 4.928 0 40 IJAB CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(C)c1)CCCC3 2652907 LALLJOOHURTSMK-UHFFFAOYSA-N 441.622 4.561 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 3049973 POECJNQWSYSGQA-UHFFFAOYSA-N 425.282 4.962 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2N)cc1 3271201 AZFWCQSROXEXDB-UHFFFAOYSA-N 442.759 4.658 0 40 IJAB CCCCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2c1=O 3631167 NBZCTTSNEFOXPN-UHFFFAOYSA-N 429.973 4.875 0 40 IJAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)NC1CCCCC1 5977148 LZGFYLOFMVTZON-UHFFFAOYSA-N 425.504 4.585 0 40 IJAB O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)Nc1cccc(C(F)(F)F)c1 8640480 WHANXXZJIRACNK-UHFFFAOYSA-N 439.484 4.613 0 40 IJAB COc1ccc(OCc2nnc(SCC(C)=O)n2-c2cccc(C(F)(F)F)c2)cc1 8708507 MWAKHLSAHNQLHM-UHFFFAOYSA-N 437.443 4.555 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)Nc1ccc(N3CCOCC3)cc1)oc1ccccc12 8719991 PEVQOWZCRJIEJD-QGZVFWFLSA-N 445.519 4.870 0 40 IJAB O=C(OCc1cn2cc(Cl)ccc2n1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9224109 OCVDJIDZODWGAH-UHFFFAOYSA-N 429.867 4.592 0 40 IJAB Cc1ccc2c(Cl)c(C(=O)N(Cc3ccc(C)o3)[C@@H]3CCS(=O)(=O)C3)sc2c1 9431401 RKIYUKUSILNYMM-CQSZACIVSA-N 437.970 4.594 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1 9463328 ALYVWQUGUBCSET-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)C(C)C)nc3ccccc3c2=O)cc1Cl 9493279 IHJLJUBVKYZWQS-HNNXBMFYSA-N 429.973 4.600 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)c1 9545536 OZIIPDTZMWMPEJ-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB CCOc1ccc(-c2nnc(SCC(=O)c3cc(C)n([C@@H](C)COC)c3C)o2)cc1 9644180 LSFSKPAJJVOEQP-HNNXBMFYSA-N 429.542 4.736 0 40 IJAB C[C@@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccccc1 9892751 MOVBWPWJBSYIBC-QGZVFWFLSA-N 425.496 4.798 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10327560 CALTXBVNPXKIER-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N[C@@H](c1ccccc1)C(C)C 11419698 JANBYXBFPWQALF-OAQYLSRUSA-N 436.383 4.767 0 40 IJAB COc1ccccc1Oc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1 11514727 XGRWPYJERUJLKQ-UHFFFAOYSA-N 433.432 4.736 0 40 IJAB CCOc1cc(C(=O)N2CCN=C2SCc2cccc(F)c2)cc(OCC)c1OCC 11757662 HHAVJZNAGWFCBQ-UHFFFAOYSA-N 446.544 4.767 0 40 IJAB CCc1cc2c(=O)n(CCCOC)c(SCc3cn4cc(Cl)ccc4n3)nc2s1 11774910 CLSUEKVIQWZHGM-UHFFFAOYSA-N 449.001 4.650 0 40 IJAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1ccccc1Br 12581113 CWKDPJMHBZBKIM-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1 12750923 GPHPWWWHSUXYAP-UHFFFAOYSA-N 435.451 4.592 0 40 IJAB O=C(c1ccco1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 12772516 VGIUEHJBUVTLJR-HNNXBMFYSA-N 433.327 4.991 0 40 IJAB O=C(c1ccccn1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 12774078 LAHMMDAYVFPGGU-MRXNPFEDSA-N 444.354 4.793 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13018011 OBYNPZXURUHNGS-ALOPSCKCSA-N 435.611 4.570 0 40 IJAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1CCC1=CCCCC1 13028892 RGJZJXBMCIOGPP-MHZLTWQESA-N 445.563 4.572 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccc2c(c1)CCCC2 13163617 HNLGERZVHJPOPK-CQSZACIVSA-N 428.583 4.592 0 40 IJAB CCCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nnc(-c2cccc(C)c2)s1 13563257 SSAYTFJJGSLCLH-UHFFFAOYSA-N 441.553 4.986 0 40 IJAB CCc1ccc(-c2nc(C)c(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)s2)cc1 14678707 FEPKGHWDJUZDJA-UHFFFAOYSA-N 445.470 4.672 0 40 IJAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1 16957249 JFUDKSCELSXUAY-OAQYLSRUSA-N 449.532 4.513 0 40 IJAB Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccccc2)N(Cc2cccnc2)C3=O)cc1Cl 16993875 OSONFRSYLMTTCN-HSZRJFAPSA-N 430.895 4.885 0 40 IJAB C[C@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cccn1 19455214 BBOGXYASPLXUNY-HUUCEWRRSA-N 449.502 4.778 0 40 IJAB CN(C)c1nc2ccccc2cc1CN1CC[C@@H](c2cc(COc3ccccc3F)n[nH]2)C1 19704711 CIBSDLCRSBRJRB-LJQANCHMSA-N 445.542 4.732 0 40 IJAB Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Br)o2)cc1C 20196940 KAJYMPFNYUVRFP-UHFFFAOYSA-N 432.343 4.771 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 20493007 RVHLDXHOLRMNDW-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(CCNC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1 22504540 AWLYVNIMBIINBH-UHFFFAOYSA-N 435.549 4.714 0 40 IJAB Cc1nc(-c2ccccn2)sc1C(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 22680980 MMVVEZBDISPAPM-GOSISDBHSA-N 426.611 4.778 0 40 IJAB Cc1cc2oc(=O)cc(CNc3cc(S(=O)(=O)N(C)C)cc(C)c3C)c2cc1C(C)C 24829831 NWOOAHPUGXCUKP-UHFFFAOYSA-N 442.581 4.704 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCN(C)CC3)oc2c1 27662252 MKHYGSQYFJXRBS-NRFANRHFSA-N 439.987 4.730 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccccc1OCCc1ccccc1)CC(O)=N2 32097400 JZZXPABIVAWAEN-HXUWFJFHSA-N 425.492 4.716 0 40 IJAB O=C1Nc2c(Cl)cccc2[C@@]12CC(O)=Nc1c2cnn1-c1ccc(OC(F)(F)F)cc1 32100552 XSXLAFJSBRAARL-LJQANCHMSA-N 448.788 4.654 0 40 IJAB O=C(Nc1cccc(F)c1)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33068260 CFRGDTOTPGQGSX-UHFFFAOYSA-N 438.846 4.710 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC 36616583 NRDYNQBTJMPQKF-HNNXBMFYSA-N 448.498 4.685 0 40 IJAB CCc1c(C(=O)Nc2cccc(OC)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 36639826 DXUCFEQGZVQHGI-UHFFFAOYSA-N 439.475 4.899 0 40 IJAB COc1ccccc1NC(=O)c1cnc2c(-c3ccc(Br)cc3)cnn2c1C 38829617 VUBHRVKOYVYYKT-UHFFFAOYSA-N 437.297 4.728 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 57489250 QVUQZNGULMLPRZ-OAHLLOKOSA-N 449.548 4.609 0 40 IJAB CCc1ccc([C@@H](NCC(=O)Nc2ccccc2C(=O)NC2CC2)c2cccc(F)c2)cc1 58171272 CDNSFURZMGJEGQ-AREMUKBSSA-N 445.538 4.598 0 40 IJAB CC(=O)N(c1nc(COC(=O)[C@H](C(C)C)N2CCCC2)cs1)c1cccc(C)c1C 72294132 NGAJJMHQPBWNPV-NRFANRHFSA-N 429.586 4.608 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CCCN([C@@H](C)c3nnc(-c4cccc(Cl)c4)o3)C2)nc1 72308199 QFHDBCCERPLQLG-DOTOQJQBSA-N 425.920 4.505 0 40 IJAB COc1cccc(OC)c1C(=O)Nc1c(NCc2ccccc2)c2ccccc2oc1=O 101094857 ZUGKLKDPKXHMAM-UHFFFAOYSA-N 430.460 4.675 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 113943525 LXTXQZOIDUDZPU-HXUWFJFHSA-N 428.598 4.668 0 40 IJAB O=C(C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccccc2)CC1 113952298 NUXCWZYJZGAXCD-UHFFFAOYSA-N 432.395 4.554 0 40 IJAB Cc1cccc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1C 113964119 OLJHZZIBSZJKHH-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB Cc1ccc([C@H](C)NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c(C)c1 219183709 BFWWEDMYVZBSQA-IBGZPJMESA-N 446.572 4.720 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 223138335 SASUMMYAGMDAIJ-MOPGFXCFSA-N 428.548 4.660 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 223737690 ANNHTXAHVZEKBC-HXUWFJFHSA-N 446.613 4.532 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccco2)cc1Cl 224038059 CAWUMKOCMRGBHJ-UXHICEINSA-N 429.929 4.530 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 224060163 ORBLMNIOPYQSJF-SFHVURJKSA-N 434.577 4.738 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1NC(=O)C(C)C 224111601 PLDOWFDDOIBFDQ-YADHBBJMSA-N 433.581 4.500 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)cc2)n1 225287395 DELYUMCOAGOATK-UHFFFAOYSA-N 430.552 4.863 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 225650128 CWBAXKLDHNZMCW-CQSZACIVSA-N 425.331 4.617 0 40 IJAB CCCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)cc1C(=O)OCC 225773505 QKQPDWCWOZGRIS-UHFFFAOYSA-N 425.525 4.647 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@H]1[C@H](c1cccs1)[C@H]1C(=O)N(c2ccccc2)N=C1C 248058011 UXCGAGZJPBITCA-JKHIJQBDSA-N 442.544 4.910 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)C1 248277550 ZHHHEPRIIZUPBS-PLVHLFARSA-N 436.621 4.749 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1 408670157 IFWKSAFSEMLMAF-UHFFFAOYSA-N 442.471 4.563 0 40 IJAB COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 408844357 NQNCANWAERLWMF-XSFVSMFZSA-N 433.847 4.912 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 409266120 JSOXIAUBKBHRLC-MRXNPFEDSA-N 444.940 4.746 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2cccnc2)cc1 873218 XMUZEOBRMNUHFA-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB COc1ccc(C(=O)N[C@H](c2ccc(C(C)C)cc2)n2nnc3ccccc32)cc1OC 885445 BGQNKIAGVVDCNM-DEOSSOPVSA-N 430.508 4.549 0 40 IJAB COc1ccc([C@H]2NC(=O)N(Cc3ccccc3)C(C)=C2C(=O)OCc2ccccc2)cc1 956362 XUMKLEQQWKVXHT-RUZDIDTESA-N 442.515 4.979 0 40 IJAB COCCCN(Cc1cc(OC)c(OC)c(OC)c1)C(=S)Nc1cccc(Cl)c1 1569262 BGYICCOYBKZBLJ-UHFFFAOYSA-N 438.977 4.601 0 40 IJAB COC[C@H](C)OC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2273121 LHNDDWJDDYAMNC-NSHDSACASA-N 445.306 4.654 0 40 IJAB CCOc1ccc(CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 2650910 WEIFQKBWFUNFKU-UHFFFAOYSA-N 430.854 4.837 0 40 IJAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)n3c4ccccc4c4ccccc43)ccc21 3164234 LLROBKNESZECNE-UHFFFAOYSA-N 437.476 4.860 0 40 IJAB Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c1C 4554469 CWRVRZIUWUWLEL-NDEPHWFRSA-N 427.544 4.970 0 40 IJAB COc1cc(CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc(OC)c1OC 8778341 KTHKCLFWQRZYFZ-KRWDZBQOSA-N 426.538 4.618 0 40 IJAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCc3ccccc32)cc1OC 9139685 BHCKDRKRWIMQIJ-OAQYLSRUSA-N 447.560 4.506 0 40 IJAB C[C@H](NC(=O)COc1cccc(C(=O)NCc2ccccc2)c1)c1cc2ccccc2o1 9387947 DJYCTQHENZUXSJ-SFHVURJKSA-N 428.488 4.619 0 40 IJAB CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1 9477448 MBNZEIMVWMWEAX-UHFFFAOYSA-N 434.565 4.773 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 9483098 KXQQHFSNMQHTPQ-INIZCTEOSA-N 431.414 4.557 0 40 IJAB Cc1nc(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)n(C2CCCCC2)c1C 9549856 LMTLVSYHFXRAJM-CQSZACIVSA-N 446.642 4.774 0 40 IJAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cn(-c2ccccc2)nc1-c1cccs1 9550026 GBKAKBRWWQZHRN-UHFFFAOYSA-N 428.517 4.980 0 40 IJAB Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1Cc1ccccc1Cl 9631881 RUZBXFZWFKOZAD-UHFFFAOYSA-N 441.959 4.634 0 40 IJAB CC(C)(C)c1cc(NC(=O)COC(=O)c2c(F)cccc2Cl)n(-c2ccccc2)n1 9666296 VOFNIGZNDFMQAD-UHFFFAOYSA-N 429.879 4.758 0 40 IJAB Cc1cccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 9688104 NEMJSRVFRIONBG-UHFFFAOYSA-N 441.969 4.958 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2cccc(Cl)c2)cc1 9908169 YYLIQDBOXTUECJ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1 9972006 MOTHWRBVVZKFFR-UHFFFAOYSA-N 435.549 4.603 0 40 IJAB Brc1ccc(Cc2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1 10475670 QTTXJUCTGUROCL-UHFFFAOYSA-N 429.299 4.765 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)c1 11614734 UVVCICSFQCKEJL-XMMPIXPASA-N 448.563 4.777 0 40 IJAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 11692848 JGCLUPJKQSWUFA-UONOGXRCSA-N 429.303 4.675 0 40 IJAB Cc1nc(SCC(=O)N2CCC(c3nc4ccccn4c3NC(C)(C)C)CC2)oc1C 12087473 UGJYGEYAUTYMLU-UHFFFAOYSA-N 441.601 4.648 0 40 IJAB COc1cccc2c1O[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1N=C(c3ccccc3)C[C@@H]21 12130101 FSVWNQLCSOQJAQ-RDPSFJRHSA-N 431.879 4.697 0 40 IJAB CCN(CC)c1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)c(C)c1 12497220 IIFBRFNEXVOYLG-UHFFFAOYSA-N 438.532 4.531 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n(C[C@H]2CCCO2)c1C 12553003 ODJJFHFQYFUZOA-JOCHJYFZSA-N 442.629 4.790 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)cc1 12606973 MZFYCHIOLHJWQR-UHFFFAOYSA-N 425.941 4.629 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCc2ccccc2)c1 12615496 IUGLJXUEKVASLA-DEOSSOPVSA-N 443.503 4.541 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1csnn1 12638324 TUUPIVPBETXNBG-KRWDZBQOSA-N 449.001 4.551 0 40 IJAB C[C@H]1Oc2ccccc2N(CCC(=O)Nc2nc(-c3ccccc3Cl)cs2)C1=O 12770349 HBESVEGYMXWVRG-CYBMUJFWSA-N 427.913 4.606 0 40 IJAB Cc1cc(C)c2cc(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)[nH]c2c1C 13011678 QPLXAAGWUJVDIB-UHFFFAOYSA-N 432.520 4.599 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2cccc(OC)c2)cc1 13770717 APRWYINKARYVKB-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB COc1cc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1Cl 14716480 DNQFJIAPVUYDTK-UHFFFAOYSA-N 442.899 4.538 0 40 IJAB COc1cc2c(C(=O)N3CCCCC3)c(CN3CCCCC3)n(C)c2cc1Br 14944634 GHRMTRQOIFGTFT-UHFFFAOYSA-N 448.405 4.561 0 40 IJAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 15356376 FPDOUWVNAJUJFP-QGZVFWFLSA-N 430.504 4.570 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3cccc(Cl)c3)c2)cc1 15477343 NPWOENJJGGUGMB-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc1 15778701 POCFEHBVOPTLMQ-QFIPXVFZSA-N 433.895 4.847 0 40 IJAB NC(=O)c1ccc(Cl)c(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 18194913 ZRATXQJOWHATJW-UHFFFAOYSA-N 438.481 4.853 0 40 IJAB Cc1cc(-c2cncnc2[C@@H]2CCCN(C(=O)C3(c4cccc(F)c4)CCCC3)C2)on1 19124203 FHOBMRGIEYHROK-GOSISDBHSA-N 434.515 4.797 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4ccc(OC)s4)CC3)noc2n1 19522083 SUDUGZJBWPUHFM-UHFFFAOYSA-N 439.459 4.894 0 40 IJAB CNC(=O)c1ccc(-c2ccc([C@H]3CCCN3C(=O)c3oc4ccccc4c3C)nc2)cn1 19688871 QIQKHZOEPFJDGH-JOCHJYFZSA-N 440.503 4.535 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(N)n[nH]c4n3)C2)cc1 19742241 MFAROIOTTGWSNN-AWEZNQCLSA-N 445.489 4.551 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1 19764736 QTBCZDQPCHUHRK-XMMPIXPASA-N 448.542 4.590 0 40 IJAB COc1ccc(-c2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)cc1 20064904 CYEOCLRSSISKBQ-UHFFFAOYSA-N 427.533 4.573 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)c1 20152702 IYIRWLINCIAMGA-UHFFFAOYSA-N 441.336 4.997 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c(C)c1 20489773 PDAOHWCQZJASFD-FQEVSTJZSA-N 428.598 4.668 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)COc1ccc(C)cc1OC)c1ccccc1 20919302 AQLPKLOHCJLYRY-VWLOTQADSA-N 449.503 4.623 0 40 IJAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1 22773876 JLRAOBZSSRVSTA-JXMROGBWSA-N 427.548 4.748 0 40 IJAB Cc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)cc1 23119062 LCESUBUOCYDSOA-NRFANRHFSA-N 437.492 4.774 0 40 IJAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)CC1 24385772 WNGIRPJNHRFGAO-SFHVURJKSA-N 429.586 4.997 0 40 IJAB Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C 24388422 FXZYPKFFNLHYNB-OUKQBFOZSA-N 439.991 4.975 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=O)COC(c3ccccc3)c3ccccc3)sc2c1 25039649 SQXRYKHOSJIPKX-UHFFFAOYSA-N 431.517 4.999 0 40 IJAB COc1ccc(OCc2noc(CN3Cc4ccccc4[C@H](c4ccccc4)C3)n2)cc1 26103228 PDYQJXAZBFECHQ-DEOSSOPVSA-N 427.504 4.805 0 40 IJAB CCc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCCC2)cc1 28402868 OCWQHFYPDJXQEY-NRFANRHFSA-N 438.955 4.966 0 40 IJAB O=C(c1cccs1)N1CCC[C@H](C(=O)N2Cc3ccccc3[C@@H](c3ccccc3)C2)C1 29839678 ATVWZHZMMVCBJE-JTHBVZDNSA-N 430.573 4.775 0 40 IJAB CC(C)c1noc(-c2ccc(OCC(=O)Nc3ccc(F)cc3Br)cc2)n1 32578911 IHRSAHJKKOTXNC-UHFFFAOYSA-N 434.265 4.779 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4C)c3)nn12 33652437 MCVJPTSIHQURHA-UHFFFAOYSA-N 441.944 4.703 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44883310 WSABFOORSFDLKM-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)c1 51316098 SRVGDJULXDQVMU-UHFFFAOYSA-N 441.531 4.531 0 40 IJAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(C)C)c2=O)c1C 67218544 INZBOGMZPSPBSM-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1NCc1ccc(F)c(Cl)c1)N1CCOCC1 67288386 SCRNKVXTBSDBAG-UHFFFAOYSA-N 434.298 4.765 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@H]2CCN(Cc3ccccc3Cl)C2)nc1C 72351961 DLTANGNUHADUNM-SFHVURJKSA-N 436.943 4.689 0 40 IJAB Cc1cccc(Nc2cccc([C@H]3CCCN3C(=O)Cc3ccc4c(c3)OCCCO4)n2)n1 72375502 CPUCWTFUDNNKMR-OAQYLSRUSA-N 444.535 4.596 0 40 IJAB O=C(CCc1cccnc1)N1CC2(CCN(Cc3ccc(-c4ccccc4)cc3)CC2)C1 96203019 UCQTYBNTUNPHFB-UHFFFAOYSA-N 425.576 4.806 0 40 IJAB Cc1ccccc1Nc1nc(CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cs1 96311006 XFIWVFYTWISSEZ-UHFFFAOYSA-N 449.624 4.568 0 40 IJAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2ccccc2)c1 101096889 WTGWVVNWSIZOJE-VABKMULXSA-N 448.906 4.708 0 40 IJAB COc1ccc(-c2csc(C3=C(O)CN(c4ccc(C(C)=O)cc4)C3=N)n2)cc1OC 102722617 XIULMSZWIHECOF-UHFFFAOYSA-N 435.505 4.796 0 40 IJAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 108068183 FUYKDMFAKFQBPN-UHFFFAOYSA-N 428.533 4.672 0 40 IJAB CC[C@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220582052 QVHZGWKBSBBWGJ-XZOQPEGZSA-N 430.614 4.752 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 222495670 KPFVKFRIKNYEOY-HTAPYJJXSA-N 430.976 4.613 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 222558270 GZGXTXOYHYICNN-VGOFRKELSA-N 430.976 4.613 0 40 IJAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(O)cc3Br)N21 222658925 IJAOSHOSUFFFNJ-HWOJHCLVSA-N 434.359 4.538 0 40 IJAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1OC 223079949 ACPHLBPQSFNMLE-UHFFFAOYSA-N 434.467 4.688 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1Cc1ccccc1 223306745 IDXYYLMCMHTTHY-TUSQITKMSA-N 446.620 4.700 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223878956 JSDKUHZNEWGXIL-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2cccc(Cl)c2)c1 224076616 KSMJTVPQWFCTKL-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(COc3ccc4ccccc4c3)c2)CC1 224316671 AJNIYNPYNDVGBX-UHFFFAOYSA-N 447.531 4.843 0 40 IJAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1 224427240 KYYKDGMVYNGEGU-GOTSBHOMSA-N 429.524 4.643 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(OC)c2)S(C)(=O)=O)cc1 224692641 TWXGVRUQPJELQM-LJQANCHMSA-N 446.613 4.608 0 40 IJAB COc1cccc(-c2noc(CCC(=O)N(Cc3ccccc3)Cc3ccccc3)n2)c1 225824493 WNJVCPXKONGJEY-UHFFFAOYSA-N 427.504 4.907 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257268392 MLMATASRFWNTAD-OAQYLSRUSA-N 438.499 4.854 0 40 IJAB CCn1c(S/C(=C\c2cccc(OC)c2O)C(=O)O)nnc1-c1ccc(Cl)cc1 408634920 XZNBDNFSZLBPBA-WJDWOHSUSA-N 431.901 4.550 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C(C)[C@@H](C3)[C@H]2C1=O 408674433 ZVJCFYIPRYVSSE-VOFXCDAESA-N 428.532 4.765 0 40 IJAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OC(C)C 408932594 XWAJOAJYOGZESE-MFOYZWKCSA-N 435.307 4.882 0 40 IJAB CCCc1sc2nc(SCC(=O)OCC)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409115048 IACFQOOPMUJBRA-UHFFFAOYSA-N 430.595 4.980 0 40 IJAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1-c1cn2c(n1)CCCC2 575619987 OCYYOKAAHUEZFZ-UHFFFAOYSA-N 435.471 4.847 0 40 IJAB CCCCC(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1 643560832 CNNIHBDPJIGJNJ-HSZRJFAPSA-N 436.596 4.951 0 40 IJAB CCCn1c(SCc2nc(-c3cccc(OCC)c3)no2)nc2ccc(F)cc2c1=O 669560131 URGKPEJJPYICMD-UHFFFAOYSA-N 440.500 4.687 0 40 IJAB Cn1cc(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)c(-c2ccccn2)n1 675581946 SIPGLDZINHSISO-UHFFFAOYSA-N 444.882 4.834 0 40 IJAB Cn1cc(CC(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c2ccccc21 1522106938 AIONEMMKNFXFOM-DEOSSOPVSA-N 425.523 4.731 0 40 IJAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 790135 ZJMHSFZRHCZRHP-UHFFFAOYSA-N 442.544 4.623 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)NC2CCCCC2)c1C 872072 WSFCAXPOAQZFQX-UHFFFAOYSA-N 434.945 4.811 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCC(C)CC3)n2)cc1 890639 GPCFSEOQPMDJLQ-UHFFFAOYSA-N 425.476 4.522 0 40 IJAB C[C@@H](Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1cccc(Cl)c1 917332 CZZNKDMGVWFWBW-GFCCVEGCSA-N 436.368 4.853 0 40 IJAB CCc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 921620 JJPPIKSXPMCADC-VWLOTQADSA-N 442.563 4.876 0 40 IJAB CCN(CC)C(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)C[C@@H](C)CC4 1376544 UXNDQCBSALWCJG-ZDUSSCGKSA-N 431.631 4.548 0 40 IJAB CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1(CC)CC 2315009 QSPZMPYGNWOLPE-UHFFFAOYSA-N 436.577 4.628 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1OC 2402265 MWTJCNBSDYFWJA-HSZRJFAPSA-N 442.471 4.572 0 40 IJAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c(C)n1C 2619999 BCNUMTWFXQALFB-UHFFFAOYSA-N 435.524 4.514 0 40 IJAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2703991 MMXNXEVHSGNTQO-QFIPXVFZSA-N 447.874 4.906 0 40 IJAB CCCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 2739111 YEDFEWPOGBSNGL-UHFFFAOYSA-N 441.251 4.708 0 40 IJAB Clc1ccc(-c2nnc3c4ccccc4nc(N4CCN(c5ccccc5)CC4)n23)cc1 3063785 NSLHFSLBMBVMGM-UHFFFAOYSA-N 440.938 4.925 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 3216085 YTRWOLSIJYABRD-GOSISDBHSA-N 449.934 4.865 0 40 IJAB CC(=O)Nc1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1 3321711 XZXJCFFTRXLXQA-UHFFFAOYSA-N 426.472 4.843 0 40 IJAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1c(F)cc(F)cc1Br 3350580 DFIQAJJDXGITAJ-UHFFFAOYSA-N 446.247 4.976 0 40 IJAB COc1cc(CN(C)C[C@H](O)COc2ccc(-c3ccccc3)cc2)ccc1OC(F)F 3390735 JTAHTENRNIKJAW-NRFANRHFSA-N 443.490 4.835 0 40 IJAB CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C)C3)CC1 4554378 COOHTSIQAMVKBX-QGZVFWFLSA-N 425.598 4.796 0 40 IJAB CCCOc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccccc1OCC 8432205 LBBKYQJCESTVRY-XMMPIXPASA-N 445.519 4.786 0 40 IJAB O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1 8776948 JPFJZZIKWMFMNH-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CC(=O)Nc4ccc5c(c4)OCCO5)c(C)c3cc2c1C 8791506 AFEMWNSNTGGGCS-UHFFFAOYSA-N 433.460 4.725 0 40 IJAB biogenic O=C(Nc1ccccc1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 8894184 PIFZGWLFNOOXQW-UHFFFAOYSA-N 436.895 4.684 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 9036892 YLYWFARFQXJSFF-UHFFFAOYSA-N 426.925 4.618 0 40 IJAB COc1ccc2nc(SCC(=O)N3N=C(c4ccc(C)o4)C[C@H]3c3ccco3)[nH]c2c1 9222903 BBZBOUWYXUHEEY-SFHVURJKSA-N 436.493 4.536 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C(C)C)c1 9289868 UIOITTGGDRKGLR-UHFFFAOYSA-N 431.587 4.551 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1 9500026 OIVYIHHGEVMAOW-UHFFFAOYSA-N 448.548 4.888 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1 9712759 BAHSNMWGYXHUSS-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB COc1ccc(C2=NC3(CCCCCC3)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 9969415 UWXICIQGRJQZLN-UHFFFAOYSA-N 439.943 4.669 0 40 IJAB CCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)c3ccc(CC)cc3)nnc12 10052372 JVDZUZKFLICVML-MRXNPFEDSA-N 434.565 4.770 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cccc(OC)c1 10233169 GDVMMHQXCIUHIK-XMMPIXPASA-N 448.563 4.696 0 40 IJAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(Cl)c1Cl)n2Cc1ccccc1 12546562 VLEZLVFXHKLGNB-UHFFFAOYSA-N 443.334 4.709 0 40 IJAB O=C(N[C@@H]1CCSc2c(F)cccc21)c1ccc(NS(=O)(=O)c2cccs2)cc1 12548632 ZFGWMVMZAGEGIZ-QGZVFWFLSA-N 448.566 4.655 0 40 IJAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)c1ccc2c(c1)OCCO2 12661167 TWHSURCRMXQITL-UHFFFAOYSA-N 437.498 4.836 0 40 IJAB COc1cc2nc(NC(=O)c3csc(COc4ccc(F)cc4)n3)sc2cc1OC 13011838 PCKXVDUIUFNAJD-UHFFFAOYSA-N 445.497 4.740 0 40 IJAB Cc1cc(C)nc(O[C@@H](C(=O)O)[C@](OCC(C)C)(c2ccccc2)c2ccc(F)cc2)n1 13893185 XCUYKALSSARVQE-DHLKQENFSA-N 438.499 4.681 0 40 IJAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)ccc1Br 14002845 CCQCEHZXXMUBOK-UHFFFAOYSA-N 445.357 4.791 0 40 IJAB CCCOc1cccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)c1 14291118 ATZAUSAEMMISJQ-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB COc1ccc(-c2csc3ncnc(N[C@@H](C)c4ccc(S(C)(=O)=O)cc4)c23)cc1 15119031 IMKWVTWNBKNTJI-AWEZNQCLSA-N 439.562 4.944 0 40 IJAB O=C1C[C@@H](C(=O)N2CCC(c3ccc(Cc4ccccc4)cn3)CC2)c2ccccc2N1 19690528 PPOYXIGBAQXOMJ-HSZRJFAPSA-N 425.532 4.504 0 40 IJAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 20050520 UMAHBQKOKQWKCB-UHFFFAOYSA-N 447.969 4.657 0 40 IJAB CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(CCc1ccccc1)C3 20827034 GDGQETBLUUUGPE-UHFFFAOYSA-N 433.602 4.770 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)c(OC)c1 21571305 MTOMEYYWQNVJID-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl 22112301 AEQJLXRFQCVJSU-UHFFFAOYSA-N 425.341 4.887 0 40 IJAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 23555571 KYMGRLZBSPJQSH-ZMZPIMSZSA-N 429.294 4.903 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cc(Cl)c(O)c(OC)c2)c(OC)c1 24034238 LEDSENQGCIHDFZ-QFIPXVFZSA-N 440.883 4.843 0 40 IJAB C[C@@H]1CCN(C(=O)COc2c(Cl)cc(C(=O)O)cc2Cl)c2ccccc2S1 24992000 KJPMNFBGOFRUPM-LLVKDONJSA-N 426.321 4.988 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccoc4C)n3C)cs2)cc1 25065327 WWYPWGYLQLPTAF-UHFFFAOYSA-N 439.566 4.622 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)/C=C/c1ccc3c(c1)OCO3)CC2 25713327 XFXKLIGKHAVBTJ-KFVWQZTJSA-N 443.499 4.620 0 40 IJAB Clc1ccc(-c2nc(CSc3nnc([C@@H]4COc5ccccc5O4)o3)no2)cc1 28189647 HVVNOQDKDWKEML-HNNXBMFYSA-N 428.857 4.578 0 40 IJAB O=c1nc(SCc2noc(-c3ccc(Cl)cc3)n2)[nH]c2sc3c(c12)CCCC3 29257178 GNXWQBCAIQOJIK-UHFFFAOYSA-N 430.942 4.859 0 40 IJAB CCc1c(C)sc2c1c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccc(Cl)cc1 32100632 PJSREMSYSBZKGE-UHFFFAOYSA-N 435.940 4.740 0 40 IJAB Cc1cc(C)cc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)c1 33068027 JBIGLYIIMBAORS-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB Cc1ccc(-c2ccc3nnc(CCC(=O)NCc4ccc(C(C)C)cc4)n3n2)cc1C 49399524 PCMBEVYIJCFELA-UHFFFAOYSA-N 427.552 4.781 0 40 IJAB COCCN(CC(F)(F)F)C(=O)c1cc(-c2cc(C)oc2C)nc2c1cnn2C(C)C 58365746 FLZNOKDLRWSIPK-UHFFFAOYSA-N 438.450 4.540 0 40 IJAB CCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 59167679 PTKDKJUBDXXQRB-LZYBPNLTSA-N 438.288 4.935 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CCNc1ncc(C(F)(F)F)cc1Cl 83867808 NRGIFVRTUPFGMT-UHFFFAOYSA-N 428.867 4.824 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cccnc2N2CCCCC2)S1 96116935 RMSMDNHMMCJBEC-LPHOPBHVSA-N 441.601 4.578 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSC3CCCC3)c2C)cc1 223037270 AJUSTELLXOWAJE-UHFFFAOYSA-N 432.611 4.510 0 40 IJAB CC(=O)NCCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 223310350 WVQCJNICEWEXJR-UHFFFAOYSA-N 444.940 4.612 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 223586706 VSJPRWFSDNOGJS-OAQYLSRUSA-N 428.598 4.509 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223728362 XWLJFIDWRVFDRZ-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223820662 AGDUCIVBJDJKLP-LJQANCHMSA-N 442.987 4.812 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3cccc(F)c3)c2)cc1 224350627 CKXAQZFRLNMXPS-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 224573190 BQAZSELRWWLUGY-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)c1 224881437 JPWXNSAZQQLWQT-UHFFFAOYSA-N 428.286 4.634 0 40 IJAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 225057689 LDUISICZXBBLLR-UHFFFAOYSA-N 442.968 4.892 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)c1 225575296 XNOCZNGMTDFSMV-LJQANCHMSA-N 430.589 4.618 0 40 IJAB CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCOCC2)cc1 225742535 BFTXUUAGNZDALT-UHFFFAOYSA-N 448.648 4.984 0 40 IJAB CN(c1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987213 GTNAHZFHBKWGQH-UHFFFAOYSA-N 449.359 5.000 0 40 IJAB O=C(CC1CCCCC1)N1CCO[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 257238210 HJZNJODQZRJEDY-QFIPXVFZSA-N 431.964 4.555 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5ncccc5c4)C3)CCCC2)cc1 257242031 IATGJBACPOHFJJ-JOCHJYFZSA-N 444.575 4.773 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257279771 OICSTUMOXFFBQE-MRXNPFEDSA-N 446.881 4.982 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1ccccc1F 408557015 KKGTVXJPKGZYJO-UHFFFAOYSA-N 446.525 4.609 0 40 IJAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)c2)o1 409184945 ZAHPHSIUXLJICY-UHFFFAOYSA-N 437.757 4.625 0 40 IJAB C[C@@]1(O)CCN(Cc2ccccc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 514289866 LANUMMIKMVNLKV-WPFOTENUSA-N 440.996 4.898 0 40 IJAB biogenic,in-vitro Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccc(C4CC4)cc3F)nc(O)c2c1C 557335636 YCBBDAOZRBAISE-CYBMUJFWSA-N 445.585 4.968 0 40 IJAB Cc1cnn(CC(=O)N2CCCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)c1 643588514 YDBOUNUNACTQCR-UHFFFAOYSA-N 438.616 4.954 0 40 IJAB O=C1Nc2cc(Cl)ccc2[C@@H]1C1CCN(CC[C@H]2Sc3ccccc3NC2=O)CC1 1615059300 ZPMOFYSAFRSCPE-RTWAWAEBSA-N 441.984 4.591 0 40 IJAB O=C(CCc1ccccc1)Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1 679283 VFPOJFGLBAFSPH-UHFFFAOYSA-N 448.573 4.993 0 40 IJAB CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 1105225 SHVRTGSHGGTJNB-UHFFFAOYSA-N 449.576 4.750 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2sccc2C)c1 1357146 YXRHZUJFXFOGHS-IBGZPJMESA-N 440.594 4.663 0 40 IJAB COc1ccc(-c2oc3ccc(C)cc3c(=O)c2OCC(=O)Nc2ccccc2OC)cc1 1951721 ROBOQEXAFZBPAT-UHFFFAOYSA-N 445.471 4.803 0 40 IJAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(Br)cc1 2620852 IWYPPOXHLHVOQS-UHFFFAOYSA-N 432.130 4.529 0 40 IJAB Cn1c(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)nc2ccccc21 2782254 UOOIKDOKAGJJAS-UHFFFAOYSA-N 426.270 4.760 0 40 IJAB Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1 3091952 RWEUGTMZKDGBTE-INIZCTEOSA-N 430.788 4.716 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN[C@@H]2CCCc3ccccc32)cc1 3285027 LIUJBIDTVYGSQN-XMMPIXPASA-N 427.548 4.531 0 40 IJAB CCc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)cc1 3654038 RHLKLQSQLPLJQC-UHFFFAOYSA-N 445.562 4.719 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc2c(c1)CCCC2 8927766 IKDLUCUIQQYIKE-HHHXNRCGSA-N 429.491 4.712 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3cc4ccccc4o3)c2)cc1 9130278 ZPGWSTCUBURCBE-UHFFFAOYSA-N 436.489 4.803 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccccc3C(=O)NC3CC3)c2n1 9253621 OCIKEHRRNFULLP-UHFFFAOYSA-N 444.318 4.760 0 40 IJAB O=c1oc2ccccc2c(O)c1C(c1ccc(F)cc1)c1c(O)c2ccccc2oc1=O 9335023 XPSVKOBUIJYQAA-UHFFFAOYSA-N 430.387 4.630 0 40 IJAB Cc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)o1 9585296 YRDUMOHGGBIIIG-UHFFFAOYSA-N 430.533 4.858 0 40 IJAB O=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2o1 9665501 WRAKDRHNGHBDMS-UHFFFAOYSA-N 438.301 4.598 0 40 IJAB Cc1ccc(C)c(OC[C@H](O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C 9746979 XDHRDUWBFVJGGT-SFHVURJKSA-N 427.545 4.876 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)S(C)(=O)=O)c1 10335478 GLFZHKWGYWJGEC-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB COc1cccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(Cl)cc3Cl)n2)c1 11693338 WKHZIEKTIODBFT-UHFFFAOYSA-N 432.307 4.645 0 40 IJAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)CCc3cccnc3)cc2N1 12089105 UAGJHSUYLRZNCH-QXAKKESOSA-N 435.494 4.518 0 40 IJAB CCc1cc2cc(OC)c(OC)cc2nc1SCC(=O)Nc1nc2c(s1)CCCC2 12499988 JRLVPAMMLOZOHN-UHFFFAOYSA-N 443.594 4.881 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1 12790998 MRPKMJBIHCPMHG-UHFFFAOYSA-N 441.361 4.697 0 40 IJAB COc1ccc(CN(C)[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)c(OC)c1 12979347 LVZZERAZKUJFBV-RUZDIDTESA-N 434.536 4.833 0 40 IJAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 13096148 KHYPAJBTBSQLFV-OAHLLOKOSA-N 427.957 4.761 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1 13128146 GFVAKOMMEMHCHN-KRWDZBQOSA-N 437.521 4.599 0 40 IJAB O=c1n(Cc2ccccc2Cl)c2sc3c(c2c2nc(-c4ccncc4)nn12)CCCC3 13689266 KNZRNFGQPHXJKW-UHFFFAOYSA-N 447.951 4.748 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCSc3ccc(F)c(F)c3)n2)cc1 14246170 IDKUYEFSLBOBSM-UHFFFAOYSA-N 447.532 4.845 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)Cc1csc(-c2cccs2)n1)c1ccc(Cl)cc1 16263144 BBNUNEDMAMSWAC-SFHVURJKSA-N 428.970 4.707 0 40 IJAB S=C(Nc1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1 16428544 FCWNQPGUAADBBZ-UHFFFAOYSA-N 425.410 4.705 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373097 FHJAUWUWIZIPRK-NFBKMPQASA-N 443.551 4.557 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CCN(Cc2cccs2)CC1 19530201 QJWUCWJOZSXSHT-UHFFFAOYSA-N 428.529 4.930 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1 19630201 QJQNGNRWFRDMAD-UHFFFAOYSA-N 439.562 4.698 0 40 IJAB CC(=O)N[C@H]1C[C@@H](c2cccc(NC(=O)c3ccc4c(c3)nc(C)n4C)c2)O[C@@H](C(C)C)C1 19712210 GBNSRJBKYDIIRD-SDUSCBPUSA-N 448.567 4.515 0 40 IJAB CC(=O)Oc1cc2c(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)oc2c2ccccc12 19880789 QRBSGUZJVQXRMW-UHFFFAOYSA-N 442.515 4.778 0 40 IJAB COc1ccccc1OCc1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)o1 19928525 KYNCZAYMLVPPDQ-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB C[C@H](C(=O)Nc1cccc2ccccc12)N1CCN(CCOc2ccc(Cl)cc2)CC1 22791553 HASKTEGSQSIDSF-LJQANCHMSA-N 437.971 4.517 0 40 IJAB COc1ccccc1CN(Cc1cccs1)C(=O)CCc1ccc(OC)c(OC)c1 23660687 ZFBRYEYZHKUQPS-UHFFFAOYSA-N 425.550 4.936 0 40 IJAB COc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@H]2c2cccs2)s1 24629812 KACKBFWREOSZML-AWEZNQCLSA-N 432.596 4.808 0 40 IJAB CC(C)c1c(NC(=O)Cc2coc3cc4c(cc23)CCC4)c(=O)n(-c2ccccc2)n1C 24829202 FNOIGEYDAFTBSU-UHFFFAOYSA-N 429.520 4.716 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)sc2n1 24964088 WQOGNHRXIXVAGO-UHFFFAOYSA-N 448.514 4.988 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N[C@H]2CCOc3ccccc32)n1-c1ccccc1 27360492 AZMSWUIGVDMMJY-FQEVSTJZSA-N 446.532 4.568 0 40 IJAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1ccccc1)Cc1ccco1 27795125 PEIFXRQLPSZQOU-UHFFFAOYSA-N 438.277 4.991 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3ccccc3C)n2CC)c1 28313506 RIMFPUPRJBCOLX-UHFFFAOYSA-N 440.569 4.802 0 40 IJAB CC(=O)N(c1nc(/C=C/C(=O)N(Cc2ccco2)C2CC2)cs1)c1ccccc1F 29269557 HIGLZGWOTWUHQS-DHZHZOJOSA-N 425.485 4.764 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1C 35897954 JCLQKYFSLLCXOZ-OHQAAIJDSA-N 439.533 4.588 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccc(C)cc3)no2)c(OC)c1 46012186 QZUSRWUZBDPEMV-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB COc1cc2cc([C@@H]3CC(c4ccco4)=NN3C(=O)C(C)C)c(Cl)nc2cc1OC 58161647 GXFQXAJMOYRZFV-KRWDZBQOSA-N 427.888 4.832 0 40 IJAB C[C@H]1CCC[C@@](CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)(N(C)C)C1 58168413 PIJIQLGTWGCKHO-VBKZILBWSA-N 442.913 4.785 0 40 IJAB CC(C)c1oc([C@H]2CCCN2Cc2csc(CS(C)(=O)=O)n2)nc1-c1ccccc1 72308404 WHVVTHJYWCYKCR-GOSISDBHSA-N 445.610 4.803 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)n1 72354013 LBOOKAXPWYTNEJ-IBGZPJMESA-N 434.971 4.866 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1ccc(COC)cc1 72370388 CMHBLAGKSFSQGB-LJQANCHMSA-N 436.577 4.645 0 40 IJAB COc1ccccc1[C@H]1CC(=O)Oc2cc(OC)c3c(=O)cc(-c4ccccc4)oc3c21 96114855 WLXFQWMSMJCXPY-QGZVFWFLSA-N 428.440 4.918 0 40 IJAB biogenic Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCc2cccnc2)cc1 97002863 BTKAYGXLTRZQFM-JAIQZWGSSA-N 429.501 4.796 0 40 IJAB COc1cccc(CCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 218883207 ASIIKFHWHCMSGU-UHFFFAOYSA-N 434.374 4.883 0 40 IJAB CC(C)C[C@@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1 219632948 VJRXAVDYTXUAAI-OAQYLSRUSA-N 437.005 4.790 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC(C)(C)C)cc1 223666525 YOKIJVOOZLPFCO-DEOSSOPVSA-N 438.612 4.912 0 40 IJAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(Br)cn1 224019761 SYRNZDANUACXJU-UHFFFAOYSA-N 440.794 4.532 0 40 IJAB COc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224216459 YTGIISLCIGAIJL-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(OC)c1OC 224931795 GKEORDUQKBLYPQ-YRNVUSSQSA-N 431.901 4.536 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 225009891 KZPLSXOPPLEABB-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 225174093 PMJZJHRIEJNABT-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225217364 QLHUVELQOMGRDZ-JOCHJYFZSA-N 445.003 4.978 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 225422028 BYAXUXLRLKQSAH-LEWJYISDSA-N 426.626 4.603 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 225588138 NIOGZFSOERYVGS-AREMUKBSSA-N 444.575 4.540 0 40 IJAB Cc1nc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)c(C)s1 257217254 CYFJTXJABXIHLW-GHTZIAJQSA-N 426.582 4.931 0 40 IJAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1 257274318 NKLVVSSRIPLVCT-OAQYLSRUSA-N 439.519 4.534 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1 260935072 OPWJXTPFNZQAGA-HXUWFJFHSA-N 448.588 4.556 0 40 IJAB Cc1ccsc1CN1C[C@H](c2nccs2)[C@@]2(CCN(Cc3cccs3)C2=O)C1 306139015 SNFONVYIHNNJMH-DYESRHJHSA-N 429.636 4.593 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1 408638994 DRAALPDWWYTKJA-AWEZNQCLSA-N 435.749 4.965 0 40 IJAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1S(=O)(=O)NC1CCCCC1 408679347 WCACAADHWYBWRJ-UHFFFAOYSA-N 436.961 4.520 0 40 IJAB Cc1c(F)cccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 409002311 NDIQTHBUYTVGDQ-QHCPKHFHSA-N 431.467 4.954 0 40 IJAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 409152563 JHWPKMFFRORMNR-UNOMPAQXSA-N 442.562 4.872 0 40 IJAB CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C1=O 409200655 JFTBQQVQDPIADY-BKUYFWCQSA-N 440.565 4.920 0 40 IJAB CCN(C(=O)c1ccc(C(=O)N(CC)[C@H](C)c2cccnc2)s1)[C@H](C)c1cccnc1 523711153 ORNMVPHJUQLWJJ-QZTJIDSGSA-N 436.581 4.985 0 40 IJAB Cc1c(C(=O)N(CCn2ccc(-c3ccncc3)n2)C2CCCC2)cnn1-c1ccccc1 575414133 XYXVRHJEFZJKDH-UHFFFAOYSA-N 440.551 4.524 0 40 IJAB Cn1cc(CN2CCC3(CC=CCN(CCc4ccccc4)C3=O)CC2)c2ccccc21 585176617 YGDBZUSEVXBOEK-UHFFFAOYSA-N 427.592 4.792 0 40 IJAB Cc1cccc(CN2CCOCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)c1 643583069 OBIATBNDCZJXQI-UHFFFAOYSA-N 431.532 4.695 0 40 IJAB CCc1[nH]nc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1C 1118623491 HWTLSAHEPWLAAU-UHFFFAOYSA-N 440.344 4.807 0 40 IJAB C[C@]12Cc3cc4c(O)nc(S)nc4nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 1547206365 NPVNXBYSVOVVTE-PKCHCPESSA-N 439.625 4.728 0 40 IJAB CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)C2)c(C(C)C)c1 1561770805 OGKANFNSLOTALC-SFHVURJKSA-N 436.662 4.982 0 40 IJAB Cc1nc(N[C@H](CO)[C@H](O)c2ccc(Cl)cc2)c2c(-c3ccccc3)csc2n1 1651281169 YMNGTKSFHUCPGO-UYAOXDASSA-N 425.941 4.827 0 40 IJAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 869902 HGKLIZCCYPQOTF-UHFFFAOYSA-N 426.851 4.885 0 40 IJAB Cc1ccc2cc(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 880622 PXYKCULHBVZUHH-UHFFFAOYSA-N 443.016 4.559 0 40 IJAB CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)c2ccccc12 944529 AUZDFXHFUORJRV-UHFFFAOYSA-N 433.485 4.660 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1 976119 JZZHVPWZTNLFJB-KRWDZBQOSA-N 443.532 4.651 0 40 IJAB CC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 1360099 OYYBMAMNGZWMTD-GOSISDBHSA-N 429.517 4.567 0 40 IJAB CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)n1 1431310 GRKXFYUMSPOKCK-UHFFFAOYSA-N 429.807 4.854 0 40 IJAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1 3244295 QBROAJDRYCMIHM-UHFFFAOYSA-N 433.361 4.779 0 40 IJAB O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccc(N2CCOCC2)cc1 3444445 ZPDKHUMDFBCJNN-UHFFFAOYSA-N 429.542 4.517 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CCCc3ccccc32)n1Cc1ccco1 4399926 DPESJOLPNGRCIJ-UHFFFAOYSA-N 434.521 4.559 0 40 IJAB CCc1ccc([C@H](C)NC(=O)COc2ccc(NC(=O)c3ccccc3OC)cc2)cc1 8734645 UDKNRQKQRNAAMZ-SFHVURJKSA-N 432.520 4.766 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)/C(=C/c1ccccc1)c1ccccc1 9125558 UVFYEIICUDNXIZ-RCCKNPSSSA-N 434.923 4.986 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9161035 GZFYNFKVCZYUAI-NRFANRHFSA-N 432.863 4.908 0 40 IJAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4Cl)s3)CC2=O)cc1C 9199250 LZARPYFMBZAAJW-AWEZNQCLSA-N 426.929 4.581 0 40 IJAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)COc4ccccc4C)ccc3n2C)n1 9421389 XAQDTWLCUCKWMD-UHFFFAOYSA-N 447.564 4.598 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9467950 PQDKHSSXJITDPX-UHFFFAOYSA-N 446.878 4.786 0 40 IJAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)s1 9509088 LPAPDSUGVZWHHQ-YOEHRIQHSA-N 440.594 4.965 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)ccc1F 9569255 ANZPNLOXTAWXCV-UHFFFAOYSA-N 430.526 4.589 0 40 IJAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)N1CCc2ccccc2C1 9606923 KARICEUQYVMRDX-KRWDZBQOSA-N 430.533 4.593 0 40 IJAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 9698902 UMBHYKSFEGRWFT-LAUBAEHRSA-N 442.629 4.543 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3ccccc32)cc1Cl 9855628 FDNMWXOLYSUIQF-UHFFFAOYSA-N 430.891 4.833 0 40 IJAB Cc1cc(C(=O)Nc2cccc(Br)c2)ccc1NS(=O)(=O)c1ccccc1 10314594 KIRFEECYOSAFMF-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 11913938 KYTXUSKOKUOFTG-FQEVSTJZSA-N 443.952 4.738 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccc(Cl)cc1 12342540 FMFBMNOAELXHBJ-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)c3cccs3)CC2)c1 13163614 CQNOBVWJODXNGO-QHCPKHFHSA-N 433.577 4.503 0 40 IJAB COC(=O)C1=NN(c2ccccc2)[C@]2(C=CC(c3ccccc3)=NN2c2ccccc2)S1 13659392 VCGBRSLSRLFBJT-RUZDIDTESA-N 440.528 4.861 0 40 IJAB Cc1n[nH]c2c1[C@H](c1cccc(Br)c1)N(CCc1c[nH]c3ccccc13)C2=O 13692563 GOVUYAKLWQMLRK-NRFANRHFSA-N 435.325 4.750 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2ccccc2)cc1 14135430 QHATTZKLCJLFKC-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(N2CCCC2)nc1 14810447 KQWUFROASZNXQE-QFIPXVFZSA-N 448.954 4.835 0 40 IJAB COc1ccc(NC(=O)CSC2=NC(c3ccccc3)=NCN2c2ccccc2)cc1 15860589 PKJVAYKBABYHCG-UHFFFAOYSA-N 430.533 4.647 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)NC(c1ccccc1)c1ccccc1 16093473 DQQDMHLRAALQSM-UHFFFAOYSA-N 432.339 4.526 0 40 IJAB CCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 16742191 GPQNNPYVHXYURX-QFIPXVFZSA-N 443.609 4.602 0 40 IJAB O=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)Nc1ccccc1C(F)(F)F 17177645 YCJXPOFCKOFBSW-UHFFFAOYSA-N 437.830 4.922 0 40 IJAB CC1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)CC1 17245823 MMHHRLUTUOKPKU-UHFFFAOYSA-N 449.555 4.905 0 40 IJAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4c(C)cccc4C)c3C)c(C)o2)cc1 17314957 PRXNUXBOGAHFGP-UHFFFAOYSA-N 445.523 4.866 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cc1cccc2ccccc12 17862173 FSOIURPMBVWVPL-UHFFFAOYSA-N 425.326 4.550 0 40 IJAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCc2nc3ccccc3o2)cc1OC 18274923 UAGWVCHRKNGMPU-UHFFFAOYSA-N 438.461 4.516 0 40 IJAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@@H]1CCCN1Cc1cnc(C(C)C)nc1 19219885 CMQKVZTUJDKQPQ-SFHVURJKSA-N 444.501 4.907 0 40 IJAB Cc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(=O)c2cccnc2)c1 19235057 MENSQKUMWDYEIR-TWJOJJKGSA-N 429.539 4.659 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC(C)(C)C)C1 19448783 DKQNVLSWSYHYTK-HHHXNRCGSA-N 435.612 4.861 0 40 IJAB CCN(Cc1ccccc1)[C@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1C(C)(C)CC 19499631 PZTHBZVLASATIS-HSZRJFAPSA-N 444.583 4.580 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cc(C(C)C)nn4C)CC3)noc2n1 19522072 UDCOOOBRPNEISB-UHFFFAOYSA-N 449.477 4.681 0 40 IJAB CCc1cc(C(=O)N2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)on1 19522722 JRIDXATURUOVAF-GFCCVEGCSA-N 436.434 4.935 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)[C@H]3CC(=O)Nc4ccccc43)c2)cc1 19690695 JDXHZAYNHCDYIX-DHLKQENFSA-N 441.531 4.855 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(N)=O)CCN(C(=O)CCc2ccccc2)CC1 19700057 AWPFKVUEXLFSOQ-UHFFFAOYSA-N 440.587 4.931 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 20047575 DPFFNOXOWVJILP-XMMPIXPASA-N 434.561 4.628 0 40 IJAB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc(Br)cc(C)c1OC 20143131 YUEDXKSZJQDQOF-UHFFFAOYSA-N 446.297 4.779 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 20317448 GISADDDKMYQCFE-WUXMJOGZSA-N 427.353 4.676 0 40 IJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20454719 GYWUGSHQUUZZLU-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB Cc1ccccc1C(=O)Nc1nc(-c2nnn(-c3ccccc3C(F)(F)F)c2C)ns1 20986691 HXRSBPHRAYTUKV-UHFFFAOYSA-N 444.442 4.674 0 40 IJAB Cc1csc(-n2c(C)cc(C(=O)COC(=O)c3c(C)nn(CC(C)C)c3Cl)c2C)n1 21368932 JYAGGQHVSZQWAI-UHFFFAOYSA-N 448.976 4.713 0 40 IJAB CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccccc1 21807602 WXXJOJQBMIJSMZ-FQEVSTJZSA-N 442.357 4.917 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 22156493 PYAIUJVMXCQDNS-UHFFFAOYSA-N 437.750 4.927 0 40 IJAB O=C(CSc1ccccc1C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)N1CCCC1 22482589 SFKUILLUPUQJMJ-UHFFFAOYSA-N 445.588 4.812 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 23142811 BUQUTUPGCXTRMB-GOSISDBHSA-N 449.942 4.611 0 40 IJAB COc1cccc(NC(=O)CN(C)C(=O)CSC(c2ccccc2)c2ccccc2)c1 24589032 OGDMMOITHTVAGS-UHFFFAOYSA-N 434.561 4.615 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 25061457 LOZAMKCQIGNVFH-MCIONIFRSA-N 426.007 4.525 0 40 IJAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1 32753465 QCMQJJKQRPDFEN-UHFFFAOYSA-N 434.486 4.544 0 40 IJAB O=C(CN1CC=C(c2ccc(O)cc2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 32851112 NCXQYXBPKNJFDC-NRFANRHFSA-N 449.601 4.982 0 40 IJAB CCOC(=O)c1sc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1C 32856074 KJJLWLCDHJLNBR-HNNXBMFYSA-N 429.567 4.619 0 40 IJAB CCc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)c1ccccc1C)c1nnnn12 35290177 YGGFCIXWWDYXGH-UHFFFAOYSA-N 425.492 4.584 0 40 IJAB COc1ccc(Cl)cc1CN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 54290446 CNVDQHWADRVSTP-UHFFFAOYSA-N 428.989 4.554 0 40 IJAB Cc1cc(OCC(=O)Nc2cc(C)c(I)c(C)c2)ccc1Cl 57313082 YIOSJEJLOYFFHZ-UHFFFAOYSA-N 429.685 4.887 0 40 IJAB O=C(CCOc1ccc(Cl)cc1)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 58143435 DOPSWNOMPDKZIV-UHFFFAOYSA-N 436.339 4.529 0 40 IJAB CCCCCCNC(=O)Nc1ccc(-c2sc(CC(N)=O)cc2Br)cc1 72309752 MVQVYGMFDBTZPY-UHFFFAOYSA-N 438.391 4.907 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1Cl 72328719 BOBSTUTZQQTWGP-UHFFFAOYSA-N 438.959 4.708 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccs1 72330416 BDSNDCCWSDDRFK-VGSWGCGISA-N 427.520 4.805 0 40 IJAB CC(C)C(=O)N1CCCC[C@@H]1c1nnc(C2CCN(Cc3cc4ccccc4o3)CC2)o1 72344931 FLARFIVGWWOCSG-OAQYLSRUSA-N 436.556 4.905 0 40 IJAB O=C(CS[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(Cl)cc1 101579872 GNXCGDUKDLVPMZ-OAHLLOKOSA-N 443.739 4.651 0 40 IJAB Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCS[C@@H](c2ccccc2Cl)CC1 207002456 FCOKMQLZMZGIMJ-GOSISDBHSA-N 428.023 4.603 0 40 IJAB CCOC(=O)c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1 216833797 YWPSBIHQFPVURK-UHFFFAOYSA-N 440.277 4.754 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 220373998 UZCHWJBVAAMNJG-UWJYYQICSA-N 437.005 4.687 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 222563167 GTZUHTWEMFDUHM-NFBKMPQASA-N 426.626 4.852 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 223149272 VMKWYFSHPQGBQW-MSOLQXFVSA-N 445.401 4.714 0 40 IJAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223505939 ZYRSRPRYKILKRQ-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(C(C)(C)C)cc2)c1 224485592 BOHJRFIVBIUBPB-UHFFFAOYSA-N 436.577 4.739 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1nccs1 224594035 AAOWZVXJQRPEFM-NHCUHLMSSA-N 447.589 4.828 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224660648 MFBOMYWAUPTJFB-IBGZPJMESA-N 442.987 4.812 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 224742554 KGRVQBWJAKUJRZ-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 224773932 UYRGEZCORDUTTP-NRFANRHFSA-N 436.930 4.740 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)ccc1Br 224934892 DOAYPHRPRYUPCW-OALUTQOASA-N 427.371 4.668 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224965104 LBKYDHTYFLVXMR-RUZDIDTESA-N 438.612 4.811 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225234650 QPUAYTJACTUXBX-RTBURBONSA-N 436.527 4.690 0 40 IJAB COC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c1 225345951 VFUYZCGEZHTMOI-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB CC(C)C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1 225548886 AIKREKGGAQXDMO-KNQAVFIVSA-N 449.016 4.644 0 40 IJAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C)c1ccc(OC)c(OC)c1 225656883 SYKQEEBGPNNGOD-NCJDQSJGSA-N 448.519 4.644 0 40 IJAB COc1cc(C(F)(F)F)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922666 WJVLVYRHSQJUGG-UHFFFAOYSA-N 442.850 4.904 0 40 IJAB CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(Cl)c(C)cc2OCC(=O)O)C1 257262933 LNRPHPDRJISSMK-QZNHQXDQSA-N 449.906 4.739 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408546759 VCUHXOYTIQGNMA-QHCPKHFHSA-N 438.574 4.576 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2CC)cc1NC(=O)c1ccccc1F 408557877 OJNFKNOFKZCVQQ-UHFFFAOYSA-N 442.512 4.840 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C 408695652 XDBIKZURASTYGT-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 409267540 NLULDTGJUKUDHM-UHFFFAOYSA-N 426.563 4.627 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(C)c4ccccc34)C2=O)c1C 409358823 LMRWFUFZBKDXPW-MTJSOVHGSA-N 433.533 4.779 0 40 IJAB Cc1c(Br)ccc2[nH]c(C(=O)N[C@H](C)c3cccc(N4CCOC4=O)c3)cc12 1586397020 HPERNJFPMDOZLW-CYBMUJFWSA-N 442.313 4.686 0 40 IJAB CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827048 QHXLWHZPBSRDEW-UHFFFAOYSA-N 447.280 4.767 0 40 IJAB CCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)cc1OCC 936374 MIBXHBOCELIAHS-WUXMJOGZSA-N 437.277 4.741 0 40 IJAB CCOc1ccccc1OCC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 959369 MUHKVTKMFPUTIE-UHFFFAOYSA-N 425.868 4.975 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2OC)cc1 1221450 GSIWKMKDMBQKHF-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1-c1ccc(Cl)cc1 2384296 DYCFFBXMROKHEN-UHFFFAOYSA-N 433.924 4.801 0 40 IJAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3N2)cc1 2474728 UIKVPBDBBLSDHO-LPHOPBHVSA-N 444.413 4.833 0 40 IJAB O=C(CN1C(=O)c2cccc3cccc1c23)NCCSCc1c(F)cccc1Cl 2478186 GBBCFUUQWBNJPZ-UHFFFAOYSA-N 428.916 4.642 0 40 IJAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)OCc2cc(Cl)cc3c2OCOC3)CC1=O 2653965 UWZZWGBTLWJBLV-HOTGVXAUSA-N 443.927 4.816 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(S[C@H](C(=O)NC3CC3)c3ccccc3)[nH]c(=O)c12 8753534 MWRSOGFECPCTJZ-YJYMSZOUSA-N 441.622 4.994 0 40 IJAB Cc1c(CC(=O)NC[C@H]2CCCO2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 8791521 AUCZCGLSITYYQE-GOSISDBHSA-N 431.488 4.661 0 40 IJAB biogenic COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)cc1 8871428 IGDGXAXFUAREKN-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 8893097 HSZGFMCDDKVWFU-UHFFFAOYSA-N 434.521 4.564 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1 8903766 BCXLWOCCCPSUKL-UHFFFAOYSA-N 427.551 4.551 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 9231892 CGBCCMGYOQQZPW-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 9233103 GHKRNQYQZXZPOV-GVAUOCQISA-N 442.515 4.917 0 40 IJAB O=C(CSc1nnc(NC(=O)c2cccc3ccccc23)s1)Nc1ccccc1F 9365909 MGJWGSJMRNUCLB-UHFFFAOYSA-N 438.509 4.814 0 40 IJAB Cc1ccc(CN(C)C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)c1 9464757 HAVBVDYWAJPFQD-UHFFFAOYSA-N 426.611 4.633 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCCSc1ccccc1 9510363 VLEWKKWBCSUMJB-UHFFFAOYSA-N 444.597 4.832 0 40 IJAB O=C1CCc2cc(C(=O)CSc3nnc(-c4c[nH]c5ccccc45)n3C3CC3)ccc2N1 9536733 YXDJMHMRYZDYIQ-UHFFFAOYSA-N 443.532 4.621 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21 9708335 DTAPGFVVFHYJLZ-FQEVSTJZSA-N 439.968 4.569 0 40 IJAB COc1cc(C(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc(OC)c1OC 9716981 WXICVVJIJRWKAB-UHFFFAOYSA-N 435.505 4.564 0 40 IJAB COc1ccc(/C=C/C(=O)NCCSCc2c(F)cccc2Cl)c(OC)c1OC 10127844 LTDFDCMZTAVNCH-CSKARUKUSA-N 439.936 4.568 0 40 IJAB CCOc1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O)c1 12505284 XBXRSIOIXLTJKQ-UHFFFAOYSA-N 445.924 4.832 0 40 IJAB CCCCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)s1 12748597 WKQOJFXEQSNTMF-UHFFFAOYSA-N 444.582 4.551 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(C(=O)c1csnn1)c1cccc(C)c1 12868472 JIBULIOGWZTBNQ-SFHVURJKSA-N 442.610 4.909 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NC(=O)Cc2csc(-c3ccco3)n2)c1 12977216 OZPXGLRKIHSVNK-UHFFFAOYSA-N 433.489 4.845 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CSc2ncc(C(F)(F)F)cc2Cl)n1 13031352 GOWHPPLAUGRMIC-UHFFFAOYSA-N 426.855 4.865 0 40 IJAB O=C(N[C@@H](C(=O)Nc1nccs1)c1ccccc1)C(c1ccccc1)c1ccccc1 13690137 HVXCPOVHKCROEE-JOCHJYFZSA-N 427.529 4.771 0 40 IJAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccc(SC(F)F)cc1 14805366 ATCWNXXLNXKHFB-UHFFFAOYSA-N 437.855 4.840 0 40 IJAB Cc1ccc(N2CC(=O)N(c3ccc(Br)cc3)[C@H](c3ccccc3)C2=O)cc1 15413060 UKZFMECRYGNZIV-JOCHJYFZSA-N 435.321 4.879 0 40 IJAB NC(=O)c1ccccc1OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 15982102 JNGZRDWPXNMYKE-RUZDIDTESA-N 449.510 4.695 0 40 IJAB CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)C(C)C)cc3n2)cc1 16193201 UGDXQUABSPYGJD-UHFFFAOYSA-N 429.977 4.886 0 40 IJAB Cc1ccc(S[C@@]2(CN3CCCC3)COc3ccc(Br)cc3C2=O)cc1 16310898 ZQLOHFYPWRRIDA-NRFANRHFSA-N 432.383 4.960 0 40 IJAB COCCn1c(SCc2nc(-c3cccc(Cl)c3)oc2C)nc2ccccc2c1=O 16840554 OGVOKKBVIWBNLG-UHFFFAOYSA-N 441.940 4.952 0 40 IJAB CN(C)c1ccc(C2=N[C@H](C(Cl)(Cl)Cl)N=C(C(Cl)(Cl)Cl)N2)cc1 19227947 FBOLJPGVZDVOQV-JTQLQIEISA-N 436.985 4.567 0 40 IJAB CCCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2cccnc2)C1 19503598 QNUPAHKWTMFXDC-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB CCOc1cc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC 19532017 ANZXFZXXGURLCU-JOCHJYFZSA-N 447.583 4.739 0 40 IJAB CCOc1cc2c(cc1CN1CCC(c3ccc(-c4cnn(C)c4)cn3)CC1)O[C@@H](C)C2 19688070 LQZLHVXHIDBCEJ-SFHVURJKSA-N 432.568 4.584 0 40 IJAB Cc1c(CN2CCO[C@@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)oc2ccccc12 19703218 RQMXFCHLNOWZNR-HXUWFJFHSA-N 435.549 4.626 0 40 IJAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(Cc4ccccc4Cl)C3)nc2C)cc1 19766216 XJHJAOFUQXSLOD-GOSISDBHSA-N 436.943 4.689 0 40 IJAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cnc(-c2ccccc2)[nH]c1=O 19937317 WYOGUCKIKQSENM-UHFFFAOYSA-N 429.863 4.574 0 40 IJAB CCOc1ccccc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccccc3n2)c1 21156728 LSSCSVUZDWXAHN-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CN(Cc2ccccc2)CC(F)(F)F)C1=O 22002488 JPTHWUKHQSSZHZ-HXUWFJFHSA-N 439.865 4.519 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2)cc1 22509089 VILZMGJJDLVMCY-NRFANRHFSA-N 428.941 4.539 0 40 IJAB CCc1cccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)c1 23127024 ZKVMWOFAMUKCJV-UHFFFAOYSA-N 435.574 4.955 0 40 IJAB C[C@@H]1CCc2sc(C(=O)Nc3ccccc3NS(=O)(=O)c3cccs3)cc2C1 23194761 KAKAGMIJHOUZCW-CYBMUJFWSA-N 432.592 4.988 0 40 IJAB CC(=O)N[C@@H](CC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1)c1cccs1 24641596 SLBOCRPTULMPLZ-IBGZPJMESA-N 441.940 4.860 0 40 IJAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CC[C@@H]2CCCC[C@H]2C1 24989343 GJWNZHCJSYEVBX-GOTSBHOMSA-N 443.591 4.611 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCOC(=O)Nc1ccc(Cl)cc1 26803417 OSOZEWUGEWECLV-LLVKDONJSA-N 431.703 4.779 0 40 IJAB C[C@@]12CC3CC(C(=O)N4CCC(C(=O)c5ccc6c(c5)OCCO6)CC4)(C1)C[C@](C)(C3)C2 32889413 ZFVFBOMUZFPRTC-GVGIJBBXSA-N 437.580 4.876 0 40 IJAB O=C(CSc1ncnc2sccc12)N1CCC[C@@H](c2nc3ccccc3s2)C1 32983643 MAJAEJUWKRNKRS-CYBMUJFWSA-N 426.592 4.799 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(-c3ccc(C)cc3)csc2c1=O 38651704 OFJGMVSXNWQCPV-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@H]1CCCN(Cc2ccccc2Cl)C1 38830759 MVGUZZWCKMPIMY-DEOSSOPVSA-N 440.031 4.854 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2 49030443 SHNOCZNRCPOOLR-MRXNPFEDSA-N 429.904 4.770 0 40 IJAB O=C(CNC(c1ccccc1)c1ccccc1)N1c2ccccc2NC(=O)C12CCCC2 57315476 MDVINUAMCLMXSP-UHFFFAOYSA-N 425.532 4.664 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)NCc1ccc(C(F)(F)F)cc1 57486668 FLMLVBCMWROJQW-UHFFFAOYSA-N 444.388 4.679 0 40 IJAB COc1ccc(-c2nc(CN3CCN(c4cccc(Cl)c4)CC3)cs2)cc1OC 57833720 CEISTWHPXZOPDR-UHFFFAOYSA-N 429.973 4.803 0 40 IJAB Cc1cc(NC(=O)c2ccc(Br)cc2)cc(C)c1I 59294264 QAQGLDZCUYPOKC-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB CN(c1cc(C(F)(F)F)nc(-c2ccncc2)n1)[C@H](c1cccc(F)c1)c1cnn(C)c1 72307686 MRUJKEGUGQYEBJ-HXUWFJFHSA-N 442.420 4.656 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C[C@@H]2C=CCC2)CC1 72345196 HHRRXHWDYPGAKD-JOCHJYFZSA-N 430.592 4.997 0 40 IJAB Cc1nc(CN(CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)[C@@H](C)c2ccc(Cl)cc2)oc1C 89558265 PFUJMBXTPUXLHG-BULFRSBZSA-N 445.991 4.678 0 40 IJAB COc1ccc([C@H](OC)[C@@H](C)NC(=O)c2ccccc2SCc2cscn2)cc1 95458880 XZJCXHHXDLNVCB-QVKFZJNVSA-N 428.579 4.950 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cccnc2N2CCCCC2)S1 96116936 RMSMDNHMMCJBEC-VQIMIIECSA-N 441.601 4.578 0 40 IJAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)CC2)cc1 100658050 NSTUKYFSTMNCGL-SZPZYZBQSA-N 443.591 4.878 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 220440540 UCHDFXRRTQRVEC-HUUCEWRRSA-N 443.396 4.642 0 40 IJAB COC(=O)c1cn(C(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c2ccccc12 222625655 WZOQYGKAGGKKPK-UHFFFAOYSA-N 428.891 4.773 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 223060637 UFKQYNYASFPCHJ-OALUTQOASA-N 430.976 4.831 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 223871510 SENGYUCHYAEHMZ-LJQANCHMSA-N 426.576 4.999 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 223884219 GJSISXGFHRTJFK-ZEQRLZLVSA-N 440.576 4.510 0 40 IJAB CC(C)c1ccc(CCCNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 223930759 PRZAZMNWLIXDRI-UHFFFAOYSA-N 436.577 4.973 0 40 IJAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(C)c1 224111359 UEYMWQHHAWTXSI-PKTZIBPZSA-N 447.608 4.983 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 224274455 ODSMTAJETULWHC-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CCN(Cc1ccc(C(=O)N(C)c2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224462682 GSNIQMTWOPYOHJ-UHFFFAOYSA-N 442.968 4.827 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 224552751 HHFNUGQKVBRVKZ-QHCPKHFHSA-N 438.612 4.943 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224868168 WGABSLXCKPTQRK-IBGZPJMESA-N 426.576 4.999 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 225024316 RODPKPGQSDONBI-RUZDIDTESA-N 436.596 4.939 0 40 IJAB O=C(c1ccc(Br)cc1)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225241744 ZKIJZSHTTMEOMO-GZTJUZNOSA-N 446.301 4.826 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 225381845 SQODHDPGFNPGHN-XMMPIXPASA-N 448.563 4.561 0 40 IJAB C[C@H]1Cc2ccccc2N1CCCNC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225588200 LTOVLGRYMKSISH-SFHVURJKSA-N 443.994 4.649 0 40 IJAB NNc1nc2c(Br)cc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1 226310606 FMYSPFXNBLRSNU-UHFFFAOYSA-N 432.130 4.904 0 40 IJAB Cc1ccc([C@H](c2nnnn2C2CCCCC2)N(Cc2cccnc2)C[C@H]2CCCO2)cc1 245227116 ASKNATCSARYNTB-JWQCQUIFSA-N 446.599 4.652 0 40 IJAB O=C(CCc1cccnc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12 257253918 KAVLJZJOXMAOTL-NZQKXSOJSA-N 426.944 4.589 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NC[C@H]4CCCN(C)C4)CCOCC3)c2)c1 257339208 ZASJVASTMRMFPH-XMMPIXPASA-N 434.624 4.768 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1NC(=O)c1ccccc1F 408550094 BJZZENDPBMOOSJ-UHFFFAOYSA-N 428.485 4.504 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(C)C)cc3)C2)cc1C 408554104 BSCJGGPPALMRBB-HXUWFJFHSA-N 444.597 4.557 0 40 IJAB C[C@H](NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 408655059 COIYTDWTWIEAIW-IBGZPJMESA-N 446.503 4.618 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c(C)c1 408676929 OVBSWHWDWKNGJH-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O 409010617 COEYAZJYLIQUTA-UOEVCUDDSA-N 425.506 4.562 0 40 IJAB COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc1 524731718 IMSITPIRAFURJC-HSZRJFAPSA-N 429.520 4.506 0 40 IJAB biogenic O=C(c1c(F)cccc1Br)N1CCO[C@H](c2cccc(OC(F)(F)F)c2)C1 579403565 LIEQSJVDJGZGSS-HNNXBMFYSA-N 448.210 4.701 0 40 IJAB CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(F)c1 1671304234 GEONAEDUBFIORN-HXUWFJFHSA-N 434.330 4.998 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3)n2)cc1OC 919995 NXQSBYSAPFRUPI-UHFFFAOYSA-N 449.454 4.910 0 40 IJAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)N5c6ccccc6C[C@H]5C)nnc4c23)C1 929633 JXDBIAPTUGWNNI-UONOGXRCSA-N 449.605 4.534 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)N(c3ccccc3)c3ccccc3)cc2c1 1367087 CSVCOHPBEGZZSL-UHFFFAOYSA-N 427.504 4.589 0 40 IJAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 2316951 HZEODNLLDDOKNT-QGZVFWFLSA-N 449.931 4.780 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1)N(c1nnc(CC(C)C)s1)C3=O 2413146 HBNJIGDHMOXAJO-FQEVSTJZSA-N 431.517 4.901 0 40 IJAB CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 2484263 NJEQPAYGBLMRRH-UHFFFAOYSA-N 427.522 4.983 0 40 IJAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CNc1ccc2c(c1)OCO2 3396128 RIIOHXSAJVRDDG-UHFFFAOYSA-N 442.468 4.510 0 40 IJAB Cc1cc(C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)c(C)n1CC(F)(F)F 3431477 QYNOXJUOCXQPSA-UHFFFAOYSA-N 433.426 4.871 0 40 IJAB CCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6149790 FFYHZLPSNAMAIU-UHFFFAOYSA-N 437.609 4.830 0 40 IJAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1 8093779 YCOVAFRNQQAYKQ-QGZVFWFLSA-N 429.586 4.649 0 40 IJAB COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 8443756 WMUPALIDPDIEPM-DULPIHNMSA-N 426.538 4.909 0 40 IJAB CCCOc1cccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)c1 8869786 LUDWIOVCVGWMNG-QFIPXVFZSA-N 443.609 4.602 0 40 IJAB C[C@@H](NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1 8981649 GKBIHLZTMFXTRN-JOCHJYFZSA-N 447.623 4.645 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccccc1F 9096374 UWYJINOHUMOYPC-UHFFFAOYSA-N 437.902 4.694 0 40 IJAB CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9125949 QEVBWBLTJGOEQA-LIRRHRJNSA-N 441.622 4.524 0 40 IJAB COCCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nc2ccccc21 9222119 ACBJGCBNCUQXCB-UHFFFAOYSA-N 426.567 4.522 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1OC 9391000 IKXSASDALCMFCO-ONNFQVAWSA-N 441.940 4.942 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)Cc2c(F)cccc2Cl)cc1 9818253 VMNVWXOCBZEYGP-UHFFFAOYSA-N 435.886 4.759 0 40 IJAB C[C@@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10276037 IGFUSPJUIDEIBT-GOSISDBHSA-N 444.641 4.925 0 40 IJAB CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C1 11613174 XIJFSIMOOVEVHG-UHFFFAOYSA-N 434.561 4.704 0 40 IJAB CC(C)C(=O)N1CCCc2cc(-c3csc(NC(=O)c4cc(C5CC5)on4)n3)ccc21 12220057 MXTGICJOLBCBOG-UHFFFAOYSA-N 436.537 4.863 0 40 IJAB CCOc1ccccc1Oc1coc2c3c(ccc2c1=O)OCN(Cc1cccnc1)C3 12442643 BVURVAPJGALLGB-UHFFFAOYSA-N 430.460 4.731 0 40 IJAB biogenic CCN(CC)S(=O)(=O)c1ccc2[nH]c(COc3ccc(-c4ccccc4)cc3)nc2c1 12651145 FLFIMUOXCGOCOP-UHFFFAOYSA-N 435.549 4.839 0 40 IJAB CCc1ccc(-c2nn(CN3CCC(C(=O)c4ccc(OC)cc4)CC3)c(=S)[nH]2)cc1 12815202 YHHBARALMLNOQM-UHFFFAOYSA-N 436.581 4.731 0 40 IJAB CC(C)CCC[C@H](C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 12868006 LVZNFDFZAWKPME-FXAWDEMLSA-N 448.608 4.686 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CN1C(=O)CSc2ccccc21 13040822 BLXORTACNSFWQG-UHFFFAOYSA-N 440.565 4.554 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)O[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)cc2)n1 13141753 JKONMNGHCDVLDB-QGZVFWFLSA-N 446.532 4.797 0 40 IJAB O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 14245794 RBNUBYONJAOUPL-UHFFFAOYSA-N 442.393 4.868 0 40 IJAB COc1ccc(CC(=O)NC2=Nc3ccccc3N=C(C)[C@H]2c2ccc(OC)cc2)cc1 14608028 FPBKLWLGCJDZPZ-VWLOTQADSA-N 427.504 4.983 0 40 IJAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3cccs3)sc2c1 15084873 MGPXZTOQSWMBEJ-QGZVFWFLSA-N 428.564 4.635 0 40 IJAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2c(C)cc(C)cc2C)NC(=S)N1 15913073 REFVKNVIGVHIIV-IBGZPJMESA-N 444.398 4.806 0 40 IJAB Fc1ccc(NC(=S)NCc2ccc(CNC(=S)Nc3ccc(F)cc3)cc2)cc1 16238004 QQZOTKLGZUDQDA-UHFFFAOYSA-N 442.560 4.938 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)cc1 16293507 MZXKIFGIQAZKOD-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)c1cccc(F)c1 19400713 RBWMPGWABNAJDZ-YADARESESA-N 439.481 4.882 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc(N)cc2)C1 19449378 HGHHBWQORDUYTK-NDEPHWFRSA-N 441.575 4.535 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(S(=O)(=O)C4CCCCC4)C3)noc2n1 19522030 OHOQUIZHHBGNSQ-ZDUSSCGKSA-N 445.507 4.646 0 40 IJAB CCCn1ncc(CN(Cc2ccc(OC)cc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)c1C 19525923 QLMOXIPIUGAYGR-IZZNHLLZSA-N 437.559 4.934 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2C(=O)CC2CCCCC2)c1C 19558271 APYZEMGYAMCLQI-FQEVSTJZSA-N 425.577 4.838 0 40 IJAB CN(C)C(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)CCc2cccc(Cl)c2)C1 19702330 WSTILDLKNZCRRS-INIZCTEOSA-N 441.984 4.600 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)s1 24967744 GXWYATQCLUOWJV-UHFFFAOYSA-N 429.567 4.707 0 40 IJAB COc1cccc(-c2[nH]nc3c2[C@H](c2ccc(O)c(OC)c2)N(c2ccc(C)cc2)C3=O)c1 31811610 DTVOQZIZCYEELR-VWLOTQADSA-N 441.487 4.858 0 40 IJAB Brc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1 35312622 AMZPOMLMSDJWDL-UHFFFAOYSA-N 439.298 4.611 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)COc4ccc([C@H](C)CC)cc4)c3)nn12 57316959 TWUQRIFNKZUXIE-OAHLLOKOSA-N 435.553 4.946 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccsc3c2=O)c(C)c1 57488541 QBGUGUFWGKXYKW-INIZCTEOSA-N 427.595 4.557 0 40 IJAB Fc1ccc(N2CCN(c3nnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)c(F)c1 57761811 SOIQAOOIRKRPLM-UHFFFAOYSA-N 429.474 4.810 0 40 IJAB COc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3C)no2)c1 67245169 AXSQHVPVKSRKAE-UHFFFAOYSA-N 441.534 4.607 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 70691776 PZNPHSFXILSZTM-RUKWBHHBSA-N 432.645 4.765 0 40 IJAB O=C(CC1CCN(c2nc(-c3cccc(Cl)c3)nc3c2CCCC3)CC1)N1CCCC1 72311017 MSXWMSIHJOPHSK-UHFFFAOYSA-N 439.003 4.905 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2ccc(C)cc2OC)C1 72352276 UUJYJTDDRNIUHN-IBGZPJMESA-N 438.593 4.584 0 40 IJAB O=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1ccnc(Nc2cc(C(F)(F)F)ccn2)n1 72377937 MQGOZBNDPLEECZ-SFHVURJKSA-N 445.420 4.679 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)COc2ccccc2OC)n1 72390685 YMVWQRJJCVMANY-NRFANRHFSA-N 446.551 4.632 0 40 IJAB COc1cccc(NCc2nnc(SCCCc3nc(C)no3)n2C2CCCCC2)c1 78879610 DEVYPCXSNNIFIJ-UHFFFAOYSA-N 442.589 4.820 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)N1CCC[C@@H](c2nc(-c3ccccc3)c[nH]2)C1 79019535 GMGGIYVEFMTCBI-OAQYLSRUSA-N 443.551 4.724 0 40 IJAB Cc1nc(-c2ccccc2Cl)sc1CNC(=O)[C@@H]1CC(=O)N(c2cccc(F)c2)C1 90593243 LQZRITZXTTXTBN-CQSZACIVSA-N 443.931 4.580 0 40 IJAB O=C(c1ccccc1Br)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607540 WXMAMGSCNQELGV-UHFFFAOYSA-N 429.236 4.547 0 40 IJAB CCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 100504366 GCQLGMOWJLZARP-UHFFFAOYSA-N 425.897 4.756 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(C(C)C)cc2)cc1 100798220 ADKGJPQEHDMNTP-ZYKOEDHHSA-N 440.609 4.619 0 40 IJAB Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc(C)c1Cl 102077946 WBHQJCHHXFAAQF-ILHTXMRTSA-N 447.918 4.734 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223063504 NJZUYJDUSZCASD-FQEVSTJZSA-N 436.980 4.574 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 223771785 VXUWUWODLQBBHJ-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB COc1ccccc1NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224316312 LXZGQNURTOVQOR-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224359239 RWFUCKXHJFUGBE-UHFFFAOYSA-N 432.904 4.947 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 224369565 DWEGDEULWYRUJY-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 225383648 SLLRACNKRQGGIM-WOJBJXKFSA-N 442.625 4.818 0 40 IJAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1c(N)cccc1Cl 226359513 RFBQCLAIACSOPC-UHFFFAOYSA-N 448.542 4.773 0 40 IJAB Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1 245170819 XHPBKFJDPISYKM-UHFFFAOYSA-N 426.249 4.707 0 40 IJAB COc1ccc(C(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1 257270896 MWCGPJXRXPZAKB-MBOZVWFJSA-N 443.613 4.592 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3[nH]ncc13)C2)C1(c2ccccc2F)CCOCC1 257307817 TUGGSSLGOQVLHT-SFTDATJTSA-N 447.554 4.763 0 40 IJAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)ccc1C 408626272 VRAPOQVVGKDSQD-UHFFFAOYSA-N 426.563 4.697 0 40 IJAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)oc12 408702674 NLNPAWDTTKLTQN-UHFFFAOYSA-N 436.489 4.803 0 40 IJAB CCOc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1OCC 408802118 DEGVPCZYLFBCAZ-UHFFFAOYSA-N 433.937 4.909 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408970230 CZCGVISZGSNDST-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCc1s/c(=N\C(=O)c2ccc(OC)c(Br)c2)n(C)c1-c1ccc(F)cc1 409201570 WKMFBHZLTBHIAG-ATJXCDBQSA-N 449.345 4.967 0 40 IJAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)C2CC2)Cc2cc(F)ccc21 643572203 BDNHDUNDFURDDS-UHFFFAOYSA-N 445.623 4.695 0 40 IJAB CC(C)(C)c1ccc(OCC2CCN(C(=O)c3csc(-c4ccccc4)n3)CC2)nn1 1775966530 JPYRONYUDMNMNA-UHFFFAOYSA-N 436.581 4.829 0 40 IJAB Cc1ccccc1-n1c(SCc2cn(-c3ccccc3)nn2)nc2ccccc2c1=O 1889303093 LUEIERDIVWFNRD-UHFFFAOYSA-N 425.517 4.567 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccccc2F)cc1 857938 IKOWJSFLFTUWJU-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2OC)cc1 915850 MCZRCNSQEDSCEJ-UHFFFAOYSA-N 447.516 4.632 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 1099429 JAIJJSCLSDHPPL-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1 2096339 QRAYIYGWOHUYFL-OAQYLSRUSA-N 437.492 4.746 0 40 IJAB biogenic O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1sc2ccccc2c1Cl 2223896 QUQQLSIQZGXCRD-UHFFFAOYSA-N 431.970 4.518 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccccc2O)sc(C)c1-c1ccc(OC)c(OC)c1 2320841 ZCZIICKANGXYIB-UHFFFAOYSA-N 441.505 4.875 0 40 IJAB Nc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 4123153 MTXQJEROODZVNG-QHCPKHFHSA-N 441.314 4.583 0 40 IJAB O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1 4971364 UJWXWECFGGRPCB-UHFFFAOYSA-N 425.573 4.981 0 40 IJAB CC1CCN(Cc2ccc(NC(=O)COCc3cc(-c4cccs4)on3)cc2)CC1 6876607 OZEBWQCWIQZJHM-UHFFFAOYSA-N 425.554 4.790 0 40 IJAB Cc1ccc(C2=NN(C(=O)CNc3ccc(Br)cc3)[C@@H](c3ccco3)C2)o1 8706058 QEWITMMWHAPAQW-QGZVFWFLSA-N 428.286 4.733 0 40 IJAB CCCCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 8717797 ZGLVNKAMUMLBFQ-SFHVURJKSA-N 442.943 4.526 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2)c2ccccc12)c1ccc2c(c1)OCO2 9056218 CHEREDWNFOOFKL-MRXNPFEDSA-N 443.528 4.995 0 40 IJAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2)cc1 9237145 UWIBFTMYKONKAA-YADHBBJMSA-N 441.560 4.960 0 40 IJAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c1 9238226 LDDYAFVIPBSTHU-SFTDATJTSA-N 427.533 4.651 0 40 IJAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3ccc(C)cc3)c2c1 9319924 BLDKIUBYJCTBNV-UHFFFAOYSA-N 441.531 4.878 0 40 IJAB COc1cc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CSC3)cc(OC)c1OC 9404491 QJDJVHXDTGLJKN-UHFFFAOYSA-N 439.537 4.514 0 40 IJAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCc1c(Cl)cccc1Cl 9463908 FACMDTDLHBLEER-SFHVURJKSA-N 426.365 4.897 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NCC1CCCCC1 9507429 DMDZDRBVDCILDH-UHFFFAOYSA-N 438.572 4.921 0 40 IJAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccc(Cl)nc1 9580104 HBOZGBUAEFCFBJ-QGZVFWFLSA-N 444.274 4.516 0 40 IJAB Fc1cccc(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc(N3CCOCC3)n2)c1 9762063 JLUGMKDPLURGLA-UHFFFAOYSA-N 435.290 4.641 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Nc3ccc(F)cc3)s2)c(C)n1C[C@H]1CCCO1 9909420 FWNPTNBKNKQBDV-QGZVFWFLSA-N 446.573 4.993 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)[C@H](C)C(=O)N5)o3)cc2C1 9952096 LGWBBPDBYAKTHG-RYUDHWBXSA-N 439.562 4.954 0 40 IJAB COCCn1c(SCc2coc(-c3cccs3)n2)nc2sc3c(c2c1=O)CCC3 9959243 GJFXQAMWOZGTAO-UHFFFAOYSA-N 445.591 4.602 0 40 IJAB O=C(COc1ccccc1)Nc1ccc([C@H]2CC2(Br)Br)cc1 9972093 AAXNVDKAZGFCGT-OAHLLOKOSA-N 425.120 4.678 0 40 IJAB COc1cc(OC)c(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1OC 10235720 OASZEVUKKWFNEJ-UHFFFAOYSA-N 446.956 4.995 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2Br)cc1NS(=O)(=O)c1ccccc1 10336480 FNTSTQAFWAGRCK-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1 11309587 BCAGAXONCZMVLU-UHFFFAOYSA-N 426.505 4.980 0 40 IJAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3F)n2)cc1OC 12442253 BKONSYZDSMUIJI-UHFFFAOYSA-N 438.484 4.713 0 40 IJAB O=C(COc1ccc(Br)cc1Cl)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12578548 SFSIJJVJOQYALC-MRXNPFEDSA-N 434.721 4.721 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 12690513 BUDKMRWJVHESAB-UHFFFAOYSA-N 444.560 4.645 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Br)o1)c1ccc2c(c1)OCCCO2 12700547 QXMZSSVDFYRHQC-UHFFFAOYSA-N 447.310 4.635 0 40 IJAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)[C@@H]1CCCN(C(=O)c2ccco2)C1 12796792 HPNBKDFFZMKGSO-LJBMCGLHSA-N 440.543 4.545 0 40 IJAB O=C(COc1ccc(F)cc1Cl)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 12806156 YHKJJHKXNOUINT-UHFFFAOYSA-N 436.270 4.753 0 40 IJAB CC(C)OC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1ccccc1Cl 12856465 UNQQRZUSOGHIGC-MRXNPFEDSA-N 427.909 4.561 0 40 IJAB Cc1ccc(-c2csc3ncn(C[C@H](O)COc4ccc(Cl)cc4)c(=O)c23)cc1 13002342 VGTXOEHUMGDOTD-KRWDZBQOSA-N 426.925 4.527 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12 13042522 WZDLYRLEWBZVBB-UHFFFAOYSA-N 434.452 4.942 0 40 IJAB COc1ccc(CCN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1OC 13121078 ZYOAEZYZVYTDJN-UHFFFAOYSA-N 447.560 4.933 0 40 IJAB CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 15472897 KQBUBDUMLAGHQZ-UHFFFAOYSA-N 444.553 4.621 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)cc1 17288003 IKPWDRRZBMRSTH-UHFFFAOYSA-N 431.583 4.703 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3ccccn3)cc2N1 19083302 RHKQXSTUKYKYRZ-OKZBNKHCSA-N 435.494 4.979 0 40 IJAB Cc1cc(C)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c1 19639146 BSOZTNJHFHLYKO-OAHLLOKOSA-N 443.638 4.742 0 40 IJAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1 20455045 SCRJZFCJUDRXKT-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2C)c1 20458527 XCSGNLUMJBKJQC-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 20483464 NSLXEYXGXHCSFO-IBGZPJMESA-N 440.540 4.515 0 40 IJAB COc1ccccc1NC(=O)N1CCC2(CC1)N=C(SC)C(c1ccc(C)c(C)c1)=N2 20578315 MIQXHPVCUPQAJS-UHFFFAOYSA-N 436.581 4.900 0 40 IJAB COc1ccc(C2=NC3(CCN(C(=O)Nc4cccc(Cl)c4)CC3)N=C2SC)cc1 20578430 GENMDYNPONALPA-UHFFFAOYSA-N 442.972 4.937 0 40 IJAB Cc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 22274833 KEIPNYSVIHAQOB-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1 22417901 HKQUJNJSSCXANA-UHFFFAOYSA-N 448.441 4.670 0 40 IJAB O=C(CCSc1ccccc1)N(CCn1cccn1)c1nc2c(F)cccc2s1 23144875 XAGCUAQPIOOQRW-UHFFFAOYSA-N 426.542 4.848 0 40 IJAB Cc1noc(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)n1 23374044 AEGRHNGBADXILZ-VAWYXSNFSA-N 426.432 4.734 0 40 IJAB Cc1cc(C)cc(N(C(=O)Cn2c(=O)cnc3ccccc32)c2nc3ccccc3s2)c1 24024822 AMGMLDOLZAPPIK-UHFFFAOYSA-N 440.528 4.988 0 40 IJAB O=C(c1c[nH]c2ccc(Br)cc12)N1CCC[C@H]1c1ccc2c(c1)OCCO2 25050132 WVPYQRXOFAFDKO-SFHVURJKSA-N 427.298 4.679 0 40 IJAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc1C 27019984 PJNRVXDVWDACFK-DQRYEYLNSA-N 439.515 4.699 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)NC[C@H](c1ccccc1Cl)N(C)C 27348673 PECWOTKCALNYBO-HXUWFJFHSA-N 444.988 4.665 0 40 IJAB Cc1ccc(C2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@](O)(C(F)(F)F)C2)cc1 32101157 IFKYNVSPIIFKOR-JOCHJYFZSA-N 434.458 4.693 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)cc1OC 32115265 KZVYUYNSXWQZAO-UHFFFAOYSA-N 433.961 4.913 0 40 IJAB Cc1cc(Cl)c(C)c(S(=O)(=O)Nc2ccccc2NC(=O)NC(C)C)c1Cl 32935303 YONCIZFRBQRCPT-UHFFFAOYSA-N 430.357 4.941 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)N1CCc2ccccc2C1 34872294 QVFDUJRTIASYAP-KRWDZBQOSA-N 434.561 4.977 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2cccnc2)cc1C 35288998 BSVYMUVIRPKFFX-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1cc2ccccc2o1)c1ccc(=O)n(Cc2ccccc2)n1 39535902 MDRNRFYRBCAFLW-SANMLTNESA-N 435.483 4.557 0 40 IJAB COc1cccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1 41089701 WWXLCHJOBPHSGE-UHFFFAOYSA-N 436.493 4.541 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[C@@H](OCC(F)(F)F)c1ccccc1 48343441 LRDBAHVOEHDCDQ-KRWDZBQOSA-N 449.256 4.711 0 40 IJAB Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1 71326448 BVEFPHAGKYTKDC-UHFFFAOYSA-N 448.379 4.859 0 40 IJAB Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)c1 72265273 USVVOJOLVWMFOF-RUZDIDTESA-N 428.532 4.549 0 40 IJAB O=C(Cc1cccc(Cl)c1)N1CCC2(CC1)C[C@]1(CO2)Nc2ccccc2-n2cccc21 72327256 UVRYRJCLRDUUCQ-AREMUKBSSA-N 447.966 4.776 0 40 IJAB Cc1nc2c(c(N(Cc3ccccc3)C[C@H]3CCCO3)n1)CCN(Cc1ccccc1)C2 72335701 OBYPABUZMDDDKM-XMMPIXPASA-N 428.580 4.529 0 40 IJAB CC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](c2ccccc2C)[C@H]2CCC[C@H](C)C2)c1C 84235019 WQRRTBKGNADZIP-YFBXQHAESA-N 435.568 4.884 0 40 IJAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 95482500 NTGSFTKYHXOPCB-OAQYLSRUSA-N 437.540 4.859 0 40 IJAB CCC(CC)C(=O)N1CCC2(CC1)C[C@H](CC(=O)Nc1cccnc1)c1ccccc1O2 96242995 APMSBPXMQOWIRF-FQEVSTJZSA-N 435.568 4.774 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)[C@H]4CC[C@H](OC)CC4)CC3)noc2n1 100739342 XGEPYSREUSUTEZ-FZNQNYSPSA-N 439.478 4.715 0 40 IJAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 102641206 BEYYAGCQOUEDDW-OGCKGYDTSA-N 430.287 4.748 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 222454131 DPJSBUPGKCNSFG-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1 222941508 GKTXULHNYOXJKQ-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1C 223423677 BMDLYEGAWUPMQB-HNNXBMFYSA-N 443.396 4.562 0 40 IJAB OCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223594258 XAGVCGTXGCPJQU-MOPGFXCFSA-N 434.348 4.613 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCSc1ccccc1 223677086 JUOJDLUDSXECGS-JOCHJYFZSA-N 426.626 4.933 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224735149 LVMQGPOVQMKUSL-HNNXBMFYSA-N 437.433 4.872 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1NC(C)=O 225310965 DTKMTQZSBQLVSP-LEWJYISDSA-N 438.578 4.596 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)C 225595081 DBKCVNXONWVYLM-INIZCTEOSA-N 437.367 4.623 0 40 IJAB Cc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1Cl 225825468 IMBIMZVBKVGPRC-UHFFFAOYSA-N 437.750 4.948 0 40 IJAB CCN(CC)CCCNC(=O)C1(Cc2cccc(-c3ccccc3OC)c2)CCOCC1 257223691 DYNIVPOZEUEOKD-UHFFFAOYSA-N 438.612 4.550 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2ccccc2)CC1 257268373 MLKNTWHSPPNWNW-UHFFFAOYSA-N 440.587 4.884 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(N)=O)CCN(C(=O)Cc2ccccc2)CC1 257289647 PZPFUCVODHJRQM-UHFFFAOYSA-N 426.560 4.541 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257289793 QAEZBSHKIZSVSM-INIZCTEOSA-N 446.881 4.982 0 40 IJAB Cc1nccc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)n1 257310218 UEFLIFOHWOHGDR-GHTZIAJQSA-N 441.959 4.610 0 40 IJAB CN(CC(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1)Cc1ccccc1F 257320856 VYWUYZCJAAADPX-QFIPXVFZSA-N 441.934 4.853 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 260707930 CLWJJFRNUDZXRE-RBUKOAKNSA-N 438.645 4.751 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC[C@H](C)C3)n2)o1 260712814 KHJFWWJBJNWREL-INIZCTEOSA-N 437.569 4.893 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1 408562884 SDAQFIKMEQKKJS-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)c2ccccc2OC)cc1 408623121 CWXVDUVEGLDYHZ-UHFFFAOYSA-N 435.904 4.892 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@H](C)C(=O)c4ccccc4)CC3=O)cc2)cc1 408661613 XLQLQEVVCWSNRE-TZIWHRDSSA-N 443.499 4.955 0 40 IJAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCC(=O)c1ccccc1 408669583 WXDJITOUMHPGMS-UHFFFAOYSA-N 438.705 4.556 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(C)cc1 409233691 HJHFZZBBMDRDKX-OEAKJJBVSA-N 442.515 4.984 0 40 IJAB O=C(Nc1n[nH]cc1-c1ccc2c(c1)OCO2)c1cccc2cccc(Br)c12 513647766 MBFUIZDPEVXSRR-UHFFFAOYSA-N 436.265 4.973 0 40 IJAB Cc1nc(-c2cccc(-c3noc([C@H]4CCCN(c5nc6ccccc6s5)C4)n3)c2)n[nH]1 680761817 XNXKTCFKQZHRPJ-KRWDZBQOSA-N 443.536 4.824 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)nc2ccccc12 880756 QOGVHJJMFCWAFV-UHFFFAOYSA-N 446.923 4.512 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1Br 907393 BAOVBKRJAVETKL-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2cnn(-c3ccccc3)c2n1 944696 HCILVXIPYOPWDQ-UHFFFAOYSA-N 443.454 4.874 0 40 IJAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)NC2CCCCC2)cc1 1353220 XFTHHWPAZFTYRY-UHFFFAOYSA-N 433.552 4.890 0 40 IJAB COc1ccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)cc1 1356094 OFPXAYHSQXDUJZ-UHFFFAOYSA-N 431.517 4.948 0 40 IJAB CCn1c(SCC(=O)NCc2ccccc2)nc2scc(-c3ccc(C)cc3)c2c1=O 1465547 WIYPXEKBSSODBH-UHFFFAOYSA-N 449.601 4.862 0 40 IJAB COc1ccc(OC)c(-c2nc(C(=O)NCc3ccco3)cc3c2[nH]c2ccccc23)c1 2137711 OQCGCKNWCPURFT-UHFFFAOYSA-N 427.460 4.923 0 40 IJAB biogenic Cc1cc2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)n2c2ccccc12 2479667 NSOHYQYEABCGBL-SFHVURJKSA-N 434.565 4.763 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3ccccc3)c3cc4c(cc3c2=O)OCCO4)cc1 2690526 IORNFZCVZKIBCE-UHFFFAOYSA-N 425.484 4.614 0 40 IJAB CCOc1ccc(C(=O)c2cnc3ccccc3c2S(=O)(=O)c2ccc(OC)cc2)cc1 2692677 ASBDYBMCVBMQJC-UHFFFAOYSA-N 447.512 4.706 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)ccc1F 3023391 GWXWZLBRLMEMBQ-YJYMSZOUSA-N 438.952 4.897 0 40 IJAB Cc1ccc2c(c1)c1c(n2C[C@H](O)CNc2ccc(Br)cc2)C(=O)CCC1 3628138 RWYBMCIWXSAAMA-QGZVFWFLSA-N 427.342 4.704 0 40 IJAB CCCCn1nnnc1CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1 5469620 YSFULSUJWGISMF-UHFFFAOYSA-N 427.578 4.538 0 40 IJAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)Cc1ccccc1N1CCOCC1 8133174 BSKAJVRWTLRACS-OAQYLSRUSA-N 429.564 4.649 0 40 IJAB CCSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1ccccc1OC 9369011 VBRGINVWISPONX-UHFFFAOYSA-N 437.352 4.625 0 40 IJAB COc1cc(C=O)ccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9403495 NUDIYLSEKYAAEJ-IBGZPJMESA-N 438.867 4.511 0 40 IJAB O=C(Oc1cc(-c2ccc(Cl)cc2)c2oc(=O)sc2c1)[C@@H]1COc2ccccc2O1 9430765 VNSGTZVWZFFQAK-SFHVURJKSA-N 440.860 4.920 0 40 IJAB CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435727 GGWSSQBHTKPHEG-UHFFFAOYSA-N 448.947 4.637 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)COCc1cc(-c2cccs2)on1 9436407 UBJFCQRIOKQRMH-UHFFFAOYSA-N 440.500 4.559 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c(oc3ccccc32)c1=O 9752223 MCXVNAUQRZGHAX-UHFFFAOYSA-N 427.913 4.855 0 40 IJAB COc1ccc(-c2nnc(SCc3cc(-c4ccco4)on3)n2C[C@@H]2CCCO2)cc1 9870748 GRBOIPKRIAILBV-SFHVURJKSA-N 438.509 4.673 0 40 IJAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CC=C(c2ccccc2)CC1 9909190 ZZEWZRZYAKHLCU-UHFFFAOYSA-N 445.519 4.580 0 40 IJAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1Cl 10010119 CRPIKXNVXNHMKS-UHFFFAOYSA-N 445.393 4.509 0 40 IJAB CC[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)cc1 10423676 HGCQGQAQDZKPNK-KRWDZBQOSA-N 429.973 4.648 0 40 IJAB COCCn1c(SCCOc2ccccc2Cl)nc2cc(Cl)ccc2c1=O 11061312 IRRDPDZNFSHWPF-UHFFFAOYSA-N 425.337 4.521 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2ccc(OC)c(OC)c2)oc1NCc1ccccc1 12062690 IXFDALGIONPMEJ-UHFFFAOYSA-N 446.440 4.862 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCN3C(=O)CCc3cccnc3)cc2n1 12230476 ONZCOUOZLZMELO-GOSISDBHSA-N 431.462 4.563 0 40 IJAB Cc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CCc3ccccc3)o2)o1 12462520 ZTENFMYMRPQBRP-UHFFFAOYSA-N 444.516 4.883 0 40 IJAB CC(=O)c1ccc(NC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1 12852901 ADZYVWLUEHSAQW-UHFFFAOYSA-N 431.517 4.665 0 40 IJAB Cc1cccc(C)c1N(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccccc1F 12871470 YJXISVFKIFISLP-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13498269 XBBAANOOHNAWBC-XMMPIXPASA-N 442.625 4.689 0 40 IJAB Cc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498495 RIWFLLIIDRWIEI-QFIPXVFZSA-N 436.604 4.720 0 40 IJAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)CCCc4ccccc4)s3)CC2=O)c1 13944471 RSXPGKUDGCLHAD-LJQANCHMSA-N 434.565 4.637 0 40 IJAB O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Br)cc1Cl 14195179 ZKOMXXGBGQJCPN-UHFFFAOYSA-N 443.172 4.517 0 40 IJAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccccc1 16042373 KKIINULLBYYNGX-CLJLJLNGSA-N 449.554 4.638 0 40 IJAB biogenic CC(=O)Nc1ccc(Br)cc1C(=O)OCc1ccc(Br)cc1 16321389 RZVVRUWMIWTWPD-UHFFFAOYSA-N 427.092 4.527 0 40 IJAB CCCCCn1c([C@H](C)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 16740595 AXHYNGHTFPCIIA-INIZCTEOSA-N 425.529 4.743 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1Cl 17097238 NPTVEJYMVOHLDL-UHFFFAOYSA-N 430.913 4.618 0 40 IJAB O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccccc1Br 17170895 KGPKTWOTSHKPOR-UHFFFAOYSA-N 425.282 4.887 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1Cc1ccccc1Cl 18191193 SRHOAMHBVMHBPC-UHFFFAOYSA-N 434.348 4.707 0 40 IJAB Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1 18210244 RYHWSKDNIQVBKD-BEFAXECRSA-N 444.413 4.833 0 40 IJAB aggregator CC(C)(C)c1cc2nccc([C@H]3CCCN3C(=O)CCc3nc4ccccc4s3)n2n1 19084306 VAYOSBPDCLPELQ-QGZVFWFLSA-N 433.581 4.933 0 40 IJAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(CCC3=CCCCC3)c3nc4ccccc4n32)cc1 19962057 QSXMSZUWZPXTOB-HSZRJFAPSA-N 444.535 4.852 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)sc2c1CCCC2 20460495 XCHPMKJVUPCOCY-UHFFFAOYSA-N 426.582 4.898 0 40 IJAB Cc1ccc(NC(=O)CCc2nc(CSc3nnc(-c4ccc(C)cc4)o3)no2)cc1 21721546 KVZSTWZWAIHHMM-UHFFFAOYSA-N 435.509 4.600 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1 21935817 BICPQAZGWQKTDA-MOPGFXCFSA-N 438.528 4.591 0 40 IJAB CCCCn1nnnc1NCc1cc(Br)ccc1OCc1ccccc1F 22109626 XOHFMCTWZFYDCP-UHFFFAOYSA-N 434.313 4.566 0 40 IJAB CCOc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCc1ccccc1 22112339 NPJBSSSUHWLQRB-UHFFFAOYSA-N 449.374 4.733 0 40 IJAB Cc1cc(-c2cc(C(=O)NCc3ccccc3Cn3cccn3)c3c(C)noc3n2)c(C)o1 22196668 PZHDOOVQLRCCLB-UHFFFAOYSA-N 441.491 4.583 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc(C)cc1C 22366347 AHWFNQNTLCWDRM-SFHVURJKSA-N 443.396 4.644 0 40 IJAB Cc1ccc(C(=O)[C@@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C 23805354 WIPRPGZYQPFWHP-MRXNPFEDSA-N 434.458 4.748 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C(=O)N1CCCC1 26115205 RBKJZJGJTPCZQH-UHFFFAOYSA-N 432.611 4.877 0 40 IJAB COc1ccc([C@@H](CNC(=O)CCCc2nc3ccccc3s2)N2CCCCC2)cc1 27667883 VXVKFIFORVRWBZ-JOCHJYFZSA-N 437.609 4.971 0 40 IJAB COc1ccc(CC(=O)N[C@H](C)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1OC 30785321 OZNLCIUDJAQXIT-CQSZACIVSA-N 447.457 4.637 0 40 IJAB COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(OC)c1 30965700 RHAWNBLYJIYNHB-DEOSSOPVSA-N 429.520 4.613 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)c1 32090603 NFZAPAWIKGUGMF-KRWDZBQOSA-N 440.887 4.701 0 40 IJAB COc1ccc2c(c1)CCc1cc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)sc1-2 32739412 PZTZUFJZAACGDW-MRXNPFEDSA-N 444.560 4.936 0 40 IJAB COc1cccc(C2=NN(C(=O)c3cccc(F)c3)[C@H](c3ccc4nccnc4c3)C2)c1 32936390 LHNYZRTWNQDVSB-DEOSSOPVSA-N 426.451 4.769 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 35897938 LDXGQGGKZYDBHG-BODMPHMZSA-N 443.496 4.501 0 40 IJAB COc1ccc(CNC(=O)N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1 38536190 VELPFGLIQGZVDC-UHFFFAOYSA-N 446.473 4.686 0 40 IJAB Cc1nc(-c2cccc(NC(=O)Cc3csc(NC(=O)Cc4ccccc4)n3)c2)cs1 38575678 FKJHFDRDCJVUIH-UHFFFAOYSA-N 448.573 4.937 0 40 IJAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(Cc2ccccc2Cl)CC1 38831268 VYBPYQNEXHKIBK-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N2CCCCc3ccccc32)CC1 40133903 JYQZGQHFLBZOGG-UHFFFAOYSA-N 426.944 4.570 0 40 IJAB CN(c1ccc2sc(C(=O)NC(C)(C)C)cc2c1)S(=O)(=O)c1ccc(Cl)cc1 46058765 DQYWIFFJCYSJBK-UHFFFAOYSA-N 436.986 4.908 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN3CCN(c4ccccc4OC)CC3)ccc21 58123632 BYAHQHDKIOCYGS-UHFFFAOYSA-N 442.563 4.584 0 40 IJAB CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 58171849 RSHKBCKBQYZQDO-IUKKYPGJSA-N 436.577 4.826 0 40 IJAB COc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4cccc(Cl)c4)oc3C)ccn2n1 64977338 GGVSELPQAOIEMH-UHFFFAOYSA-N 446.894 4.837 0 40 IJAB CCOc1cccc(CNc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)c1 72328491 CVKSFPMHKVXYHI-UHFFFAOYSA-N 425.529 4.574 0 40 IJAB CCOc1ccccc1NC(=O)[C@H]1CCCN(c2cc(-n3ccc4ccccc43)ncn2)C1 96124061 NECFTJPPLCHZRG-FQEVSTJZSA-N 441.535 4.674 0 40 IJAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3ccc(C)cc3)CC2)Oc2ccccc21 96243239 PXBGUMUEEBXVRA-JOCHJYFZSA-N 434.580 4.795 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 103716132 KJTSTUXHHDFTMH-MRXNPFEDSA-N 445.357 4.845 0 40 IJAB O=C1[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 104119726 AAFNWWDSESGDRD-DZGCQCFKSA-N 430.074 4.593 0 40 IJAB COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(CCOc4ccccc4)C3=O)c2c1 106766951 FGQWOXIFSAJKDI-JCMHNJIXSA-N 435.501 4.972 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223596608 GXNRJTXKRYVWAH-INIZCTEOSA-N 436.980 4.574 0 40 IJAB CN(c1cccc(C(=O)NCCC2=CCCCC2)c1)S(=O)(=O)c1ccc(Cl)cc1 224270951 INFMGWFXPHBGOA-UHFFFAOYSA-N 432.973 4.785 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 224706044 LQUPIGQKTOVGJL-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C 225261626 QHTXGHQBKKGPHZ-SFHVURJKSA-N 445.401 4.634 0 40 IJAB O=C(Nc1ccc(OCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCCC1 225522967 WODQTALDFNJGSZ-UHFFFAOYSA-N 428.960 4.502 0 40 IJAB O=C(c1cncc(-c2cncnc2)c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257227595 FQAPTWUYYSHHCP-QFIPXVFZSA-N 442.910 4.626 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3ncccc23)C1)C1(c2ccc(F)cc2)CCCC1 257250445 JMOKUBSZKAGEEV-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB CC(C)(C)C(=O)N[C@@H](c1nccs1)[C@H]1CC[C@H](CNC(=O)Cc2ccccc2F)CC1 257258438 KTVUKQXAEBFJBE-CBGDNZLLSA-N 445.604 4.651 0 40 IJAB COc1cccc2[nH]c(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5N(C)[C@@H]4Cc3ccccc3)cc12 257267328 MGUUGYXVKRMEMV-RUNJBCJTSA-N 443.591 4.875 0 40 IJAB O=C(COc1cccc(F)c1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257309414 UAVKSFQCWXRHMX-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB COc1ccccc1CC(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 257312919 UQESDCXLRAISCI-AMGIVPHBSA-N 447.554 4.542 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)NCC(C)C 408596169 TTXCLUBDUJHDDG-UHFFFAOYSA-N 438.549 4.974 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408649066 XEHZOQNIAOABIT-OAHLLOKOSA-N 449.334 4.942 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 408695180 MBDJUSCBLIIMRI-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2c(F)cccc2F)cc1)c1ccccc1 409233896 UMUSNWMKBMRZCF-MRXNPFEDSA-N 444.503 4.576 0 40 IJAB Cn1nccc1/C=C/C(=O)N1CCC(c2cc3ccccc3c(Nc3nccs3)n2)CC1 585293102 WWQIVRBQTWQCDR-VOTSOKGWSA-N 444.564 4.588 0 40 IJAB COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1=C2CC[C@]2(C)C(=O)CC[C@H]12 643115 FJZWJWKNZPCVAV-RDGATRHJSA-N 437.561 4.745 0 40 IJAB O=C(NCc1ccco1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 866995 SEVFEQHVMKODQT-KBPBESRZSA-N 442.800 4.859 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3Cl)cc2)n2ncnc2N1 940426 TUMBFMTVDLRVCK-NRFANRHFSA-N 438.915 4.751 0 40 IJAB Cc1cccc2cc(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)c(=O)[nH]c12 1224253 OFJVHGUWDDVPND-UHFFFAOYSA-N 441.600 4.956 0 40 IJAB CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 1422287 QDZROIKYSULIQJ-VWLOTQADSA-N 441.487 4.939 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1Cl 2389635 HXKGVCPXJLPAFM-UHFFFAOYSA-N 444.900 4.572 0 40 IJAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc2nc(C)sc2c1 3317058 SPJBPHRNGSVRQN-UHFFFAOYSA-N 427.345 4.567 0 40 IJAB CC(=O)Nc1ccc(S(=O)(=O)N=S(Cc2ccccc2)Cc2ccccc2)cc1 4976473 CSVXGMSHSMHJDL-UHFFFAOYSA-N 426.563 4.536 0 40 IJAB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1 5218750 IHCWICSXMPBRIK-ZTCOLXNVSA-N 428.960 4.655 0 40 IJAB COc1ccc(NC(C)=O)cc1Nc1nc(CN2CCCC2)nc2sc(C)c(C)c12 8189463 SXSOGQWPVDEDTO-UHFFFAOYSA-N 425.558 4.615 0 40 IJAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@H]2c1cccnc1 8974227 MKNPZHNOKMFRKE-IBGZPJMESA-N 427.851 4.831 0 40 IJAB C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1ccncc1 8995544 HBSBTKFXRAHFBM-OAHLLOKOSA-N 434.879 4.592 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1C(=O)N1CCCCCC1 9356156 FDSUDRHERVVIMV-UHFFFAOYSA-N 438.549 4.665 0 40 IJAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(C)Cc1ccccc1 9495988 DMQVMXDKNHDUQI-INIZCTEOSA-N 431.565 4.901 0 40 IJAB Cc1cc(C)n2nc(SCC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)nc2n1 9646375 UJGIMJDQMLGCNC-LJQANCHMSA-N 447.589 4.713 0 40 IJAB COc1ccc(-c2c3c4n(c(COc5ccccc5)nn4c2C(C)=O)CCCC3)cc1OC 9737631 CGRLRBLQXGFOIL-UHFFFAOYSA-N 445.519 4.938 0 40 IJAB C[C@@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)Nc1sccc1C(N)=O 9789250 RSJYIHCEFZDPSU-CYBMUJFWSA-N 449.561 4.653 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1 9914719 XXNBSYYTILMRIP-OJFZPYELSA-N 425.513 4.746 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 10729372 LMTWZVCMTBJIDH-JTQLQIEISA-N 436.213 4.961 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)c(C)c1 11111708 QGFDXQUISGIKKB-RDTXWAMCSA-N 446.956 4.639 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(S[C@@H](C(=O)N(C)C)c3ccccc3)[nH]c(=O)c12 12739817 VDZFONMQURCKFI-SCLBCKFNSA-N 429.611 4.803 0 40 IJAB O=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCCC1)Nc1ccc(F)cc1 12834008 KIFAOQRSONXFAM-UHFFFAOYSA-N 447.535 4.589 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1ccccc1F 12869880 BZTMETDLKIFBLW-GOSISDBHSA-N 446.935 4.633 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCc2cccs2)cc1OC 13116977 TWUNAAJFOCBKEP-UHFFFAOYSA-N 447.560 4.650 0 40 IJAB Cc1sc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)nc1-c1ccc(F)c(F)c1 14849512 DDBYUSWCAODIGN-OAHLLOKOSA-N 427.476 4.926 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 15398119 YWTSSVNVTRNTTI-UHFFFAOYSA-N 436.577 4.954 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(Cl)ccc(Cl)c2s1 16047990 LKWHTUQAMPZFMS-UHFFFAOYSA-N 433.313 4.545 0 40 IJAB COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2C)cc1 17206160 AJJHCEPRPKERTJ-UHFFFAOYSA-N 448.548 4.668 0 40 IJAB Cc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C 18243954 LMEHFKMJWYTNJD-KDURUIRLSA-N 425.912 4.898 0 40 IJAB O[C@@H](CN1CCC2(CC1)C[C@@H](O)c1cc(F)ccc1O2)c1ccc(-c2ccccc2)cc1 19374115 IBBIIRIHQGVBQY-RPBOFIJWSA-N 433.523 4.877 0 40 IJAB CC(C)c1ncc(CN2CCC([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)cn1 19453994 DSEWQUNTJARHJZ-DEOSSOPVSA-N 447.558 4.517 0 40 IJAB CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)CC2CCCCC2)C1 19528883 HULPUPFNNRBNNC-MHZLTWQESA-N 433.596 4.616 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NCc2ccco2)C1 19644985 TXHGHRUBUZFQBJ-CQSZACIVSA-N 446.569 4.616 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2)n2c1nc1ccccc12 20675547 SMIIPADXEIEACA-SFTDATJTSA-N 439.943 4.995 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1 21935824 BICPQAZGWQKTDA-RTBURBONSA-N 438.528 4.591 0 40 IJAB C[C@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OC[C@H]1CCCO1 21999871 BBKDWPHJZANJGB-KBXCAEBGSA-N 428.872 4.565 0 40 IJAB biogenic,in-vitro CC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 22227763 VZKTYAGTUMTVDS-AUMHUTNHSA-N 437.517 4.790 0 40 IJAB COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1Br 22294986 FVPPJHCHLQGCTG-STQMWFEESA-N 438.391 4.644 0 40 IJAB CCCc1noc([C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1 27809670 GKPJLOMRNBJBND-LBPRGKRZSA-N 430.917 4.880 0 40 IJAB COc1cccc(NC(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)c1 27921542 AFYPGNBOKAIEJN-UHFFFAOYSA-N 429.318 4.963 0 40 IJAB NC(=O)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)C2CC2)cc1 48286791 RTVNRKAJUDMNIK-UHFFFAOYSA-N 446.473 4.601 0 40 IJAB O=C(CN1CCC(c2nc(-c3cccs3)no2)CC1)Nc1ccccc1C(F)(F)F 49403547 JWEDJDZJDCPCNY-UHFFFAOYSA-N 436.459 4.635 0 40 IJAB COc1ccc(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)c3sc(=O)n(C)c32)cc1 49545290 MIIYIYYAVRJGOA-OAHLLOKOSA-N 435.332 4.963 0 40 IJAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3)nc3ccsc3c2=O)cc1C 57426351 IFFHJWLSHXJGGW-UHFFFAOYSA-N 435.574 4.854 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 57488076 RLLPRQUAUPUUPB-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB Cc1ccc(NC(=O)CN2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)c(C)c1 57688727 DZYJXLDPWRBQNZ-UHFFFAOYSA-N 441.000 4.841 0 40 IJAB O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)N2CCC[C@@H](N3CCCC3)C2)c1 58210505 DAQFXYLOWNCIPY-LJQANCHMSA-N 426.948 4.684 0 40 IJAB Cc1noc2ncc(C(=O)N3CCCc4c(NC(=O)c5ccc(F)cc5)cccc43)cc12 59892162 RYDRZVFOFXCROJ-UHFFFAOYSA-N 430.439 4.516 0 40 IJAB COc1cccc(-c2csc3ncc(C(=O)Nc4cc(Cl)ccc4C)c(=O)n23)c1 64787935 GHYDLNPHPRKOGM-UHFFFAOYSA-N 425.897 4.646 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2ccnc3ccccc23)C1 72344811 JYHMCSHQHGMRRK-JOCHJYFZSA-N 439.563 4.610 0 40 IJAB COc1ccc(SCC2CCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)cc1 90608257 HIXUNQZLJOTBMM-VZUCSPMQSA-N 427.566 4.757 0 40 IJAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1ccc(Cl)cc1Cl 96544259 PSYSJIPTJABSEN-CXUHLZMHSA-N 439.295 4.599 0 40 IJAB O=C(/C=C\c1cn(Cc2ccccc2)nn1)N1CCc2sccc2[C@H]1c1cccs1 96920722 XTVQYQCLWIBDEE-AXKGWLQCSA-N 432.574 4.637 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(NC(=O)c3ccccc3)c2)c(Cl)c1 98086973 YRZHULSBKDSJND-UHFFFAOYSA-N 449.938 4.990 0 40 IJAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)cs1 101851719 UIJLNZITKUDXJZ-ROUUACIJSA-N 440.565 4.883 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccccc1 222637020 WVACOLGMELNOSG-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccn1 223128475 CVONJHRVVVVQRY-DEOSSOPVSA-N 449.982 4.791 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223755824 NMSHMAXCRHAWJA-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 223990541 GXZWKKXGBYNFIL-HSZRJFAPSA-N 442.625 4.652 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3OC(C)C)c2)cc1 224045270 PZSLWZUQUAKJRQ-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224696740 OTFWWYODNQIOEW-NRFANRHFSA-N 436.596 4.802 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224789271 UXSLVDDXEUISGY-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB COc1cc2c(cc1[C@H]1OCC[C@@]34C[C@@H](C[C@H]13)C(C)(C)[C@@H]4NC(=O)C(C)C)OCCCO2 257262767 LMVJKJPXWIUZRT-MNGFDQLLSA-N 443.584 4.511 0 40 IJAB CCOc1cc(-c2cc(-c3cc(Br)c(O)c(OCC)c3)nn2C)ccc1O 257295745 QZRCMKNJYWVJEY-UHFFFAOYSA-N 433.302 4.725 0 40 IJAB O=C(N1CC[C@@H](Cc2cccc3ncccc23)C1)C1(Cc2ccccc2F)CCOCC1 257305146 SOQNFZAVXVNSNL-FQEVSTJZSA-N 432.539 4.804 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 408549530 ZMWXUXVTJSPNOW-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2ccc(F)cc2)N[C@@H]1c1ccc(OC)cc1OC 408988763 JFRWOKGLLVHBOP-OAQYLSRUSA-N 444.528 4.614 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O 409124254 ATTWTROUKIJLQI-UHFFFAOYSA-N 428.941 4.720 0 40 IJAB O=C1S/C(=C/c2ccc(I)cc2)C(=O)N1CCCc1ccccc1 409131570 YHIMCNMZONCHQM-GHRIWEEISA-N 449.313 4.960 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(OC)c1 409348879 PTKUIRXJLWJUQL-CIAFOILYSA-N 448.500 4.532 0 40 IJAB Cc1cc(CNC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)ccc1Oc1ccc(F)cc1 521819176 UJBUPIRHNOKBCG-OAHLLOKOSA-N 435.455 4.968 0 40 IJAB C[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@@H]1F)c1cccc(NC(=O)c2ccccc2)c1 1676120839 NGKMONZTTYEVID-YROCYRMSSA-N 433.483 4.771 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 865963 RWEPLADJJRKTBX-ZFWWWQNUSA-N 439.800 4.983 0 40 IJAB COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)c1 1349935 XLISJJKHAGBTQD-UHFFFAOYSA-N 428.945 4.826 0 40 IJAB CCOc1ccc2[nH]c3c(N4CCN(c5cccc(C(F)(F)F)c5)CC4)ncnc3c2c1 2419922 GSRQWKPANNRABX-UHFFFAOYSA-N 441.457 4.855 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12 2429168 HCEJOFCQXAZKBX-GOSISDBHSA-N 435.531 4.907 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1 2725450 NSVSJJIXVVHOLL-UHFFFAOYSA-N 437.157 4.531 0 40 IJAB CCCCn1c(SCc2cccc(Cl)c2)nc2ccc(N3CCOCC3)cc2c1=O 2976422 QTFZCJQBHRBDSD-UHFFFAOYSA-N 444.000 4.979 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1Cc1ccccc1 3420825 JQITWEHDLDWPIG-UHFFFAOYSA-N 433.489 4.599 0 40 IJAB Cc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccccc3)c(=O)c2c1C 3470921 BWFGPNTZGXAEAF-GASCZTMLSA-N 441.622 4.946 0 40 IJAB CC[C@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)N(C)C 3552213 VJVQOQATLCGTDL-LJQANCHMSA-N 434.569 4.681 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1[C@@H](C)c1ccccc1 6552210 SBWGPQXTQPEJJW-SFHVURJKSA-N 446.576 4.907 0 40 IJAB Cc1nc2c(=O)n(CC(=O)Nc3ccc(C)c(Cl)c3)nc(-c3ccc(F)cc3)c2s1 8955583 CWYXTXGANJVZNS-UHFFFAOYSA-N 442.903 4.568 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2ccccc2F)CC1 9063541 QNRQSNJCWNWHJA-UHFFFAOYSA-N 437.559 4.693 0 40 IJAB Cc1nc2nc(CC(=O)Nc3ccccc3Cl)nn2c(C)c1Cc1ccccc1Cl 9134244 DZFKCZHKUMQVSF-UHFFFAOYSA-N 440.334 4.820 0 40 IJAB O=c1/c(=C\c2ccc(OCc3ccccc3)cc2)sc2nnc(-c3ccc(Cl)cc3)n12 9189117 NAOOIPHBOQOHTH-KGENOOAVSA-N 445.931 4.598 0 40 IJAB CCc1ccc([C@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9197061 ICDSDOBZBRGIJJ-WOJBJXKFSA-N 441.988 4.763 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2c(c1)CCCC2 9216804 ODMNPMBJJASIDL-MRXNPFEDSA-N 433.581 4.523 0 40 IJAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c1C 9238261 DASANNYKMLNWFL-YADHBBJMSA-N 441.560 4.960 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9332113 KJCJPQFQCIAVQK-HXUWFJFHSA-N 436.851 4.891 0 40 IJAB Cc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1 9392183 XVWPAJAQUIMIIS-HSZRJFAPSA-N 439.581 4.625 0 40 IJAB CC(C)(C)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 9425790 GZKMVIVAEWBQFI-HSZRJFAPSA-N 427.500 4.797 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=S)N1 9444234 VUAABBYKSDIDLQ-XMMPIXPASA-N 444.556 4.802 0 40 IJAB Cc1oc2cc(OCC(=O)Nc3ccc4c(c3)OCO4)ccc2c(=O)c1-c1ccccc1 9789854 MIRKKBPIUIWAOU-UHFFFAOYSA-N 429.428 4.515 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(Br)cc3)o2)c(OC)c1 9797402 UDNCZKXVHFOFFG-NSHDSACASA-N 449.326 4.880 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccc(Cl)cc3)cc2)cc1 10112610 VZSGNKJHURJSTB-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1 11025613 QTFCPCCMTLHRSM-UHFFFAOYSA-N 436.508 4.701 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc4c(cc3Cl)OCCCO4)o2)cc1 11453772 OPOIVJFXMDSGJL-UHFFFAOYSA-N 431.901 4.591 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN3[C@@H](C)CC(=O)Nc3ccccc3)cc2n1 12230694 DILBGUOOQLGLQX-MAUKXSAKSA-N 431.462 4.611 0 40 IJAB CC[C@@H](C)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12649200 NBRNEBZSLMEYFA-CYBMUJFWSA-N 444.384 4.511 0 40 IJAB CSc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c1 13114890 DNKQNATWOHYEIF-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nnnn2-c2ccccc2C)c1 13117055 QGMJALUCNAOKHY-UHFFFAOYSA-N 429.549 4.605 0 40 IJAB O=C([C@H](Sc1nnc(Nc2ccccc2Cl)s1)c1ccccc1)N1CCOCC1 13163360 WHZZEXRLWPPRIZ-QGZVFWFLSA-N 446.985 4.627 0 40 IJAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 13596111 KMUZEHSMIJMQSZ-NAZSJPOASA-N 445.357 4.935 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2 13695463 KJLWZBXRBPDXBI-UHFFFAOYSA-N 431.275 4.807 0 40 IJAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3s2)c1 16127231 AAJNPVUPAGAGRN-UHFFFAOYSA-N 426.519 4.781 0 40 IJAB Cc1ccc2c(C)c(CCC(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)c(=O)oc2c1 16233650 HWZLLIKCDQUUIZ-UHFFFAOYSA-N 443.547 4.804 0 40 IJAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)ccc1O 16749760 SFQPSBJEJMAMBL-DEOSSOPVSA-N 441.483 4.685 0 40 IJAB Cc1cnccc1C(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19239434 AHZLMIJGQQDFSL-AWEZNQCLSA-N 432.471 4.947 0 40 IJAB CCc1cc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2C[C@H]2CCCO2)cs1 19637030 AIKDAJWEOFFFDR-GOSISDBHSA-N 442.610 4.787 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3c(C)[nH]c4ccc(F)cc34)C2)ncc1C(=O)N1CCCCC1 19763251 MJKVQXXMUROAEK-LJQANCHMSA-N 449.574 4.720 0 40 IJAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19962149 YCXJXNQRXPSBBY-XMMPIXPASA-N 438.531 4.758 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCN(c2ccc(F)cc2)CC1 20404848 XFWSUYKVNAKJTR-UHFFFAOYSA-N 444.432 4.818 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)c(C)c2)cc1Cl 20455688 LXPSHNZTKXEVDF-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB O=C(CSc1nncn1CCc1cccs1)N[C@@H](Cc1ccccc1)c1ccccc1 22133647 VHMBJNAYUFTOAP-QFIPXVFZSA-N 448.617 4.775 0 40 IJAB O=C(CN1CCCC[C@H]1CNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1Cl 30590019 ISBGDVLGHKPKNK-INIZCTEOSA-N 435.355 4.608 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C 33089245 QPMVKIHVQFFSTQ-HUUCEWRRSA-N 439.353 4.632 0 40 IJAB Cc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 35399934 WASZBYGNVDXLGP-UHFFFAOYSA-N 436.515 4.655 0 40 IJAB COc1ccc(Cl)cc1NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 38849407 OEKMDYAYIAZROR-UHFFFAOYSA-N 437.765 4.962 0 40 IJAB Cc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)s2)o1 40145816 RJEYCXOEXMKDSF-UHFFFAOYSA-N 437.352 4.684 0 40 IJAB COc1ccc(CCNC(=O)c2cnn3c(-c4ccc(C(C)C)cc4)ccnc23)cc1OC 49002945 LQFWKSHGWLTODT-UHFFFAOYSA-N 444.535 4.509 0 40 IJAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 57313378 IZPXSSJVEWPZJI-UHFFFAOYSA-N 434.546 4.706 0 40 IJAB CCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1Br)c1cccc2ccccc12 58015999 FZXXQQJKOBGIJL-IBGZPJMESA-N 430.273 4.776 0 40 IJAB COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)cc1Cl 67298225 YXLYPNRWWWXWOP-NMWGTECJSA-N 427.869 4.742 0 40 IJAB Cc1cccc(Nc2cccc([C@@H]3CCCN3C(=O)Cc3ccc4c(c3)OCCCO4)n2)n1 72375501 CPUCWTFUDNNKMR-NRFANRHFSA-N 444.535 4.596 0 40 IJAB Cc1cc(C)n(C[C@@H](C)C(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)n1 72392414 XAOGLSNNONOGPS-UZLBHIALSA-N 426.605 4.681 0 40 IJAB C[C@H]1CN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)C[C@H](C)O1 84713797 GIQFAKHPWSIZOB-RYUDHWBXSA-N 447.379 4.985 0 40 IJAB O=C(Cc1csc(-c2cc(Br)cs2)n1)NNc1cccc(Cl)c1 95361003 BRFYNCZUTZUVEG-UHFFFAOYSA-N 428.764 4.973 0 40 IJAB CCn1cnnc1[C@H]1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)C1 95462246 JIFMCSUSLYNREX-KRWDZBQOSA-N 428.556 4.618 0 40 IJAB O=C(C1CCN(Cc2ccc(Cl)cc2Cl)CC1)N1CCN(Cc2ccccc2)CC1 219416164 KQSBZPOTHZUNMA-UHFFFAOYSA-N 446.422 4.550 0 40 IJAB O=C(Nc1ccc(OC2CCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 219968940 LPRJLFHWHQKAEP-UHFFFAOYSA-N 442.581 4.576 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 222552172 BPVBPOKKSIAPOE-NRFANRHFSA-N 430.976 4.668 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223108001 NDQBYPOAXAIGJN-OAQYLSRUSA-N 433.017 4.743 0 40 IJAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223629902 GRZHCQDSTXVZBE-VQTJNVASSA-N 445.997 4.834 0 40 IJAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCCC2)c1C 223685924 SPTGMZKFDREQAB-DHIUTWEWSA-N 440.613 4.541 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 224033364 BRXAASKMFIFTJF-XMMPIXPASA-N 440.653 4.994 0 40 IJAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc(Cl)c(C)c1 224210002 RDWGLCLGGLKKGP-UHFFFAOYSA-N 439.895 4.895 0 40 IJAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)C(c1ccccc1)c1ccccc1 225238763 WJQRRFXPSOMJRW-HMMYKYKNSA-N 449.601 4.913 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC(C)C)cc1 225675782 JWESBFCJEJRQNX-HXUWFJFHSA-N 438.612 4.867 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225742737 WLGYMAJQMUNWOO-HHHXNRCGSA-N 442.603 4.950 0 40 IJAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)NCc1cccc2ccccc12 225821365 TXDZPTHAMJTQCA-UHFFFAOYSA-N 436.309 4.901 0 40 IJAB Cc1cc(C)nc(Nc2cncc(C3CCN(C(=O)c4oc5ccccc5c4C)CC3)n2)n1 257287290 PPICIYSODKOGET-UHFFFAOYSA-N 442.523 4.701 0 40 IJAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(C)C)c(OC)c2)S1 408805108 DTQCOHLLZARANU-UHFFFAOYSA-N 427.546 4.810 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 408929001 GJBYKBIRIOKBGE-BXUJETTOSA-N 429.314 4.719 0 40 IJAB Cc1cnc(Nc2ccnc(CC3C[C@@H]4CC[C@H](C3)N4C(=O)C3CCCCC3)n2)s1 2037835104 ZKBHCSJQJCQZGX-JLYLLQBASA-N 425.602 4.878 0 40 IJAB Cc1ccc(N2C(=S)N[C@@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccccc2)cc1 671549 ZRKIUVRDSGIHCK-FBLLAGFSSA-N 429.545 4.794 0 40 IJAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)cc3N2)cc1 865304 ZQQYJBOQBVGPFO-SJLPKXTDSA-N 432.402 4.510 0 40 IJAB CCc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 921623 JJPPIKSXPMCADC-RUZDIDTESA-N 442.563 4.876 0 40 IJAB Cc1sc2nc(SCC(=O)n3c4c(c5c3CCCC5)CCCC4)n(C)c(=O)c2c1C 1077869 FPKRBFOHMSYCFS-UHFFFAOYSA-N 441.622 4.603 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)c1cnccn1 1333181 RJCZNIDJLXIRJC-QFIPXVFZSA-N 446.507 4.700 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 1379284 WOYCTGNSNCBWDJ-HSZRJFAPSA-N 436.533 4.579 0 40 IJAB CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3 2321164 QWAXVAOKUCRTQE-UHFFFAOYSA-N 433.643 4.803 0 40 IJAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1 2389467 LVDVACQOTBFVQC-UQBPGWFLSA-N 426.291 4.926 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1Cc1ccco1 2450579 IVCLHFQSMCWWQN-UHFFFAOYSA-N 448.548 4.943 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 3323229 IWSYCRMOQYOQRM-LJQANCHMSA-N 443.576 4.559 0 40 IJAB C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)C(=O)c1ccccc1 3338853 UOHTXPHALYYYSZ-HNNXBMFYSA-N 443.908 4.569 0 40 IJAB CCOc1ccc2nc(NC(=O)c3cccn(Cc4ccc(Cl)cc4)c3=O)sc2c1 8600309 QTSVCRJGOMCQOX-UHFFFAOYSA-N 439.924 4.811 0 40 IJAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccc(F)cc1 8710709 IBGJJICYNJMZSN-DLBZAZTESA-N 443.478 4.859 0 40 IJAB CCCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1 9431278 OSSGUOPKCGZJMM-HXUWFJFHSA-N 449.638 4.845 0 40 IJAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 9508205 XCGWSCLWNNHGEU-UHFFFAOYSA-N 430.913 4.635 0 40 IJAB COc1cc(OC)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1 9509329 AZFKDBFTSQZBLB-XMMPIXPASA-N 443.547 4.813 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1 9571703 SPLNPPCIGISMCO-UHFFFAOYSA-N 448.523 4.737 0 40 IJAB O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)Nc1ccc(C(F)(F)F)cc1 9599863 WWZWYGQOJYIMGN-UHFFFAOYSA-N 444.504 4.807 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cccc3s2)cc1 10187505 JTKTYSVDRQCGER-UHFFFAOYSA-N 440.521 4.686 0 40 IJAB O=C(CCCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CSc1ccccc1-2 10687167 PHJNPNXMHBWNDY-UHFFFAOYSA-N 444.603 4.750 0 40 IJAB Cn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCc2ccc(F)cc2)c2ccccc21 12324923 BTTFAMBILNSJHC-UCQKPKSFSA-N 445.469 4.544 0 40 IJAB O=c1oc2ccccc2c2c1C(c1ccc3c(c1)OCO3)c1c(c3ccccc3oc1=O)O2 12436914 WICMGBCENUXZEN-UHFFFAOYSA-N 438.391 4.914 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)N[C@H](C)c4ccc(F)cc4)c(=O)c23)cc1 12911194 VGTXGXRUSBQSGU-MRXNPFEDSA-N 435.524 4.840 0 40 IJAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 13096149 KHYPAJBTBSQLFV-HNNXBMFYSA-N 427.957 4.761 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 13109640 FOAULOONADREJY-QHCPKHFHSA-N 444.510 4.838 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)c1ccccn1 13502119 SOIPYLXAQNONRE-HSZRJFAPSA-N 435.499 4.646 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 13670959 UDFAXTYYZHAOFR-LJQANCHMSA-N 442.625 4.958 0 40 IJAB C[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13709508 WGFMAKLOFNJRAD-KRWDZBQOSA-N 428.454 4.975 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cccc1C 13841882 HTAQSYRTBCNXKM-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 13842799 BTHHVOMDGJYYHI-SFHVURJKSA-N 438.597 4.970 0 40 IJAB O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 14083792 RMSQSFPZKQSRGU-HXUWFJFHSA-N 437.586 4.809 0 40 IJAB Cc1ccc(C(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)cc1 15966234 DJDCNGKVDZESSH-UHFFFAOYSA-N 427.298 4.632 0 40 IJAB Cc1ccc(N2C(=O)[C@@H](C)S[C@@]23C(=O)N(CN2CCC(C)CC2)c2ccccc23)cc1C 16312271 UEZYBTFBHMCMEP-IBVKSMDESA-N 449.620 4.661 0 40 IJAB Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc(-c3cccs3)cs2)n1 17012050 QPSQIWVQRGSFMN-UHFFFAOYSA-N 434.502 4.724 0 40 IJAB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OP(=O)(N5CC5)N5CC5)ccc4[C@@H]3CC[C@@]12C 17046027 PBSTWSLCKDWMBB-ODTAKUCXSA-N 444.512 4.593 0 40 IJAB O=C(NC(=S)Nc1nc2ccc(O)cc2s1)c1cccc(OCc2ccccc2)c1 17099629 FGDOUYAXHXYNES-UHFFFAOYSA-N 435.530 4.708 0 40 IJAB Cc1nc2cc(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)ccc2n1-c1ccccc1 17822504 XLNQDWJBUQNCSL-NRFANRHFSA-N 438.531 4.825 0 40 IJAB O=C(C1CCCCC1)N1CCC[C@@H](c2cc(C(=O)N3CCc4cc(Cl)ccc43)on2)C1 19345923 PGPKRKSEGKMDRM-GOSISDBHSA-N 441.959 4.817 0 40 IJAB O=C(c1ccccn1)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19400023 BITKLSMZLNSFOF-JOCHJYFZSA-N 440.482 4.794 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c(OC)c1 19764802 UYXBFNUZYLBQII-HSZRJFAPSA-N 446.551 4.782 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 19946352 CCLTWFGRUDALGQ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 19962155 VQAGIGPCEIKNGG-QFIPXVFZSA-N 444.922 4.849 0 40 IJAB Cc1ccc2nc(COc3cccc(C(=O)NCc4ccc(OC(F)F)cc4)c3)cn2c1 22375274 CBWBTLITDPAXKJ-UHFFFAOYSA-N 437.446 4.753 0 40 IJAB CCc1ccccc1O[C@@H](C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22513207 ZPADUMKOPAXCEL-QFIPXVFZSA-N 428.576 4.950 0 40 IJAB COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2NCc2ccccc2)cc1 22574196 SGVKVUVGCMBNGE-UHFFFAOYSA-N 434.517 4.697 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1 23137211 WOZYCBAXLDHDEB-UHFFFAOYSA-N 442.972 4.595 0 40 IJAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)N(C)C)c2)c1 25544427 IWJNEQLIGCQHLW-UHFFFAOYSA-N 440.503 4.502 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 27344520 QOQUKCKXRAULSY-QFIPXVFZSA-N 440.950 4.849 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cnn(-c2cccc(C)c2)c1C 29556831 XBRODAXGALLLGH-UHFFFAOYSA-N 445.350 4.897 0 40 IJAB COCCN(Cc1cccs1)C(=O)CSc1nccn1-c1cccc(Cl)c1C 29916267 KURMZXVUTCUKHS-UHFFFAOYSA-N 436.002 4.663 0 40 IJAB Cc1nc2ccccc2c(=O)n1CCC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 31968891 JXQASNNKTMLGCG-XMMPIXPASA-N 431.923 4.654 0 40 IJAB CC(=O)Nc1ccc(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)cc1 32578628 IEBCFVPKRDFZIF-UHFFFAOYSA-N 442.475 4.688 0 40 IJAB C[C@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 34896914 UCDMMWCWPVCHLL-XDHUDOTRSA-N 431.488 4.584 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3cccc(-c4ccno4)c3)c3c(C)nn(C)c3n2)cc1 36616783 UPFCBXSECPMHNC-UHFFFAOYSA-N 439.475 4.860 0 40 IJAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCC(c1ccccc1)c1ccccc1 36764676 TYRNYCWGVWJNGH-XMMPIXPASA-N 436.502 4.668 0 40 IJAB CCN1CCC(CNC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)CC1 48286648 AJXNCWCXIWVILF-UHFFFAOYSA-N 437.968 4.563 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1 48309327 ZUVAXDUREOXRQJ-RTWAWAEBSA-N 447.604 4.841 0 40 IJAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4cccc(F)c4)cc3)cn2)cc1 49422175 JRDORBPFNKXXPW-UHFFFAOYSA-N 444.466 4.584 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccccc1 57486908 LMTXPMRLBYRLJD-UHFFFAOYSA-N 441.260 4.745 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2ncccc2[C@@H]2CCCCN2C(=O)OC(C)(C)C)CC1 72216490 AYQQKNPNTIMSBS-IBGZPJMESA-N 446.592 4.601 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2ncccc2[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1 72216491 AYQQKNPNTIMSBS-LJQANCHMSA-N 446.592 4.601 0 40 IJAB O=C(N[C@H]1CS(=O)(=O)c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1 72288209 UXMZFTSCMDTVBI-IBGZPJMESA-N 431.435 4.631 0 40 IJAB O=C(Nc1cncc(Br)c1)c1oc2ccccc2c1CSc1ncccn1 95975563 HPHMCTMJIMWLEY-UHFFFAOYSA-N 441.310 4.925 0 40 IJAB COC(=O)COC(=O)[C@@H](C)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 118074336 VGMXJVZTORVEKG-SNVBAGLBSA-N 433.671 4.923 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 222940737 JPGWPKZOTGAQFX-IRXDYDNUSA-N 449.016 4.559 0 40 IJAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)cc1 223362813 ALUUEBHYHOUTOU-YADHBBJMSA-N 445.500 4.806 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 223774196 PLYOYKIDQDPHNQ-BJKOFHAPSA-N 441.560 4.512 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223892596 KDUDGADCBSJWAC-FQEVSTJZSA-N 440.559 4.606 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224322882 GEQGBTJTQHOCKO-JOCHJYFZSA-N 446.950 4.724 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(Cl)c2)cc1 226355302 PTIVEZAPULASNP-UHFFFAOYSA-N 428.897 4.987 0 40 IJAB O=C(CSCc1cccc(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 255936266 BZEJLLSYTQHONI-UHFFFAOYSA-N 428.907 4.941 0 40 IJAB Cc1c(F)cccc1NC(=O)CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12 257252918 JWRDKTZZKSXQGC-OAHLLOKOSA-N 426.513 4.693 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1C)C1CCCCC1 408618689 FABSCGWTMBBZOC-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccccc1Cl 408631304 HGMWGRASCIIBRC-ZDLGFXPLSA-N 432.885 4.837 0 40 IJAB O=C(COc1cc(Br)cn2c(C(=O)c3ccccc3)cnc12)c1ccccc1 514250911 PEHVFQIKPBGTAE-UHFFFAOYSA-N 435.277 4.590 0 40 IJAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCCN2C(=O)/C=C/c2csc(C)n2)n1 585290761 DTJDJVFZZOWJTM-LKGOPFMKSA-N 440.598 4.825 0 40 IJAB Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccco2)c1 668805 JNYWUUGYNVQABB-SFHVURJKSA-N 430.245 4.964 0 40 IJAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1 688640 SBWJCYMDBOSBJK-KRWDZBQOSA-N 427.456 4.532 0 40 IJAB CCOc1cc(NC(=S)Nc2ccc(OC)cc2)c(OCC)cc1NC(=O)C1CC1 929279 NCGNDDZQDJJTIB-UHFFFAOYSA-N 429.542 4.650 0 40 IJAB Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c12 1224322 DVXCHSLEZOPLAM-HXUWFJFHSA-N 441.984 4.868 0 40 IJAB CC(=O)Nc1sc2c(c1[C@@H](c1ccc(Br)cc1)N1CCOCC1)CCCC2 1448722 RLIGHHRPOSWOLZ-HXUWFJFHSA-N 449.414 4.769 0 40 IJAB CCOc1ccc2ccccc2c1[C@@H]1NC(=O)N(Cc2ccccc2)C(C)=C1C(=O)OC 1467242 QVUAHWQDRTYRHZ-XMMPIXPASA-N 430.504 4.952 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1c1nc2ccc(F)cc2s1 2338574 QTXHNWXSCWQUTC-HXUWFJFHSA-N 444.443 4.997 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 2704396 MTISPGVLQAHILE-SFHVURJKSA-N 433.489 4.526 0 40 IJAB O=C(CCCCCCCCCC[C@H]1CCCO1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 4023281 NGAURBKPBYVXDO-VJBWXMMDSA-N 428.617 4.874 0 40 IJAB biogenic CCCCNS(=O)(=O)c1ccc2c(c1)nc(Cc1ccc(OC)cc1)n2CCCC 6167888 QXZOQJUGKXBXHZ-UHFFFAOYSA-N 429.586 4.514 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(C)c1 8398114 ZOWCJGLMSUAKQE-DEOSSOPVSA-N 435.589 4.701 0 40 IJAB COc1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)Nc2ccc(C)cc2)cc1OC 8425481 LZIRYIOSCOEXGP-KGENOOAVSA-N 434.467 4.561 0 40 IJAB COc1ccc(CCNCc2cccc(OC)c2OCc2ccc(F)cc2)cc1OC 8495376 PLZNSDDJGJCKPW-UHFFFAOYSA-N 425.500 4.763 0 40 IJAB CCCSc1ncc(Cl)c(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)n1 8612093 BORDBOFYXUHCCE-UHFFFAOYSA-N 441.962 4.634 0 40 IJAB Cc1cc(OCn2ccc(C(=O)Nc3ccc(Br)cn3)n2)cc(C)c1Cl 8782591 GCMGEMAOIBMSRP-UHFFFAOYSA-N 435.709 4.600 0 40 IJAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C)cc1 9237181 FGMDXZWIBYWVEE-YADHBBJMSA-N 441.560 4.960 0 40 IJAB CCOc1ccc2nc(Nc3nc(C)c(Cc4ccccc4Cl)c(=O)[nH]3)nc(C)c2c1 9288009 PDUAEIBPJKFZKF-UHFFFAOYSA-N 435.915 4.716 0 40 IJAB Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(C1CCN(Cc2ccccc2)CC1)CO3 9410279 VOALEWFAHDWGPX-UHFFFAOYSA-N 438.955 4.880 0 40 IJAB O=C(CCCCCn1nnc2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 9487614 WWYMRFLVKRBEDV-UHFFFAOYSA-N 438.837 4.663 0 40 IJAB COc1ccc(-c2c(C)c3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3oc2=O)cc1 9517245 GYRCKLNNJLOFGQ-UHFFFAOYSA-N 436.485 4.853 0 40 IJAB biogenic O=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccccc1C(F)(F)F 9599785 KEMRVHCZQUTDJL-UHFFFAOYSA-N 435.456 4.602 0 40 IJAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1C 9642017 CNPPNXPHQRGVCL-QGZVFWFLSA-N 441.597 4.653 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1 9727798 HZXPWJWFUAHICK-UHFFFAOYSA-N 431.521 4.695 0 40 IJAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2sccc23)cc1 9969988 OBUXLTVRXACCJL-UHFFFAOYSA-N 449.561 4.786 0 40 IJAB O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc2ccccc2n1 11665557 CBBFYNCPVLSGIT-UHFFFAOYSA-N 443.470 4.654 0 40 IJAB COc1ccc(C(C)=O)cc1CSc1nnc(N2CCC(C)CC2)n1Cc1ccco1 11779826 NDOGHJRDFAYNGU-UHFFFAOYSA-N 440.569 4.659 0 40 IJAB O=C(NC[C@H]1CCCOC1)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1 12231742 ULIYBMHGAPYCNQ-GOSISDBHSA-N 429.507 4.514 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 12322626 WYAHNYOOVNQBPP-SFHVURJKSA-N 439.924 4.679 0 40 IJAB CCn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccccc2c1=O 12415712 GRLFQMXXRQHIRS-UHFFFAOYSA-N 443.326 4.521 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2scc(-c3ccc(F)cc3)n12 12878494 CTJMHTZTDKVTFZ-UHFFFAOYSA-N 448.932 4.990 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)c1C 12907550 CNCPXLOFTWWDHK-NSHDSACASA-N 437.443 4.744 0 40 IJAB CC(C)[C@@H](NCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)c1ccc2c(c1)OCCO2 12993685 QQFQQFIVBVOUAF-HSZRJFAPSA-N 447.560 4.910 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cc(C)ccc1C)CC2 12995260 OAMCPVWCUJRAGO-VWLOTQADSA-N 436.577 4.968 0 40 IJAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)Nc1ccc(F)c(Cl)c1 13062312 LPEKCEDBIQQTGZ-AGUYFDCRSA-N 443.993 4.963 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)Cc2ccccc2)c(C)c1 13130359 JSUVFJTURXLQFR-UHFFFAOYSA-N 443.576 4.600 0 40 IJAB Cc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 13150754 DPYGKTXQRWDWGL-UHFFFAOYSA-N 447.516 4.861 0 40 IJAB aggregator O=C(Nc1cccc(F)c1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583850 AXVWHTQBXZOXFB-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 14122058 NGZHFJJNIXHWAO-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 16362228 WUNLOHNHCJALKF-UHFFFAOYSA-N 429.369 4.684 0 40 IJAB COc1ccc(OCC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1 18074558 CBWIDXBMZCXKKP-QHCPKHFHSA-N 430.504 4.512 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)COc2ccc(F)c(Cl)c2)n1 19286785 QBRPTUZJOIEGLX-NRFANRHFSA-N 440.906 4.772 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19855632 LATTXHDCGKOQMD-UHFFFAOYSA-N 442.584 4.936 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ncc(-c3c(F)cccc3F)o2)c(OC)c1 23313354 GGJRJGBPNCHFKX-IBGZPJMESA-N 442.462 4.933 0 40 IJAB O=c1/c(=C/c2ccc(-c3cccc(Cl)c3)o2)sc2nc(/C=C/c3ccc(F)cc3)nn12 27460152 JFCRQEPLDYRUKC-KRWXNTFSSA-N 449.894 4.922 0 40 IJAB COc1ccc(CNC(=O)c2sc(=S)n3c2nc(O)c2ccc(Cl)cc23)cc1 33251379 SLMSLPPPRVCNLW-UHFFFAOYSA-N 431.926 4.576 0 40 IJAB CCOC(=O)C1=C(C)NC(SCc2ccccc2C#N)=N[C@@H]1c1ccccc1OCC 33668723 IUGXYMSKDWKEJP-JOCHJYFZSA-N 435.549 4.728 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccn1 35289666 KOGUSMGWWHKSEF-SANMLTNESA-N 435.527 4.782 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(C)cc(C)c1)C(c1ccccc1)=N2 35372610 NKEWGMARJHGMNM-UHFFFAOYSA-N 434.609 4.689 0 40 IJAB CCN1C(=O)/C(=C/c2cn(CCCOc3ccccc3C)c3ccccc23)N(C)C1=S 39556590 KZPGJFWFTDRRLO-JWGURIENSA-N 433.577 4.839 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCOc1ccc(Br)cc1 48300477 KXENFTBSIOYLRA-UHFFFAOYSA-N 442.357 4.679 0 40 IJAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2s1 59294400 DZXKATUOWONXLH-BJMVGYQFSA-N 444.969 4.825 0 40 IJAB Cc1sc(-c2ccco2)nc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 84057164 UGHPTOQVOFOVAL-UHFFFAOYSA-N 437.443 4.819 0 40 IJAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)C(=O)N[C@@H](c1ccccc1)C1CCCCC1 84219635 CEZRKIVEJQLNHF-DEOSSOPVSA-N 447.579 4.607 0 40 IJAB CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1CCn1c(Br)cnc12 91302584 RJPIJBPVBANEFJ-UHFFFAOYSA-N 432.362 4.519 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 101099252 SMQPALBQOAGWGP-SMIHKQSGSA-N 428.488 4.527 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2ON1c1ccccc1 101102714 LSSSCLSZTSZTQM-SGNDLWITSA-N 441.462 4.667 0 40 IJAB COc1ccc([C@H]2C3=C(O)C[C@@H](/C=C/c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 102712388 UAQNUKKWBAOTLT-FCHMQAOLSA-N 428.492 4.906 0 40 IJAB COc1ccc(-c2csc(C3=C(O)CN(Cc4ccc(OC)c(OC)c4)C3=N)n2)cc1 102734728 SHPLBPCTPVPQKH-UHFFFAOYSA-N 437.521 4.598 0 40 IJAB Cc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 102773504 FGIYHNXMIJHZJO-JPYYHWIRSA-N 440.568 4.814 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2CC)cc1 107980543 KRVKMGYZKTWJPI-OAHLLOKOSA-N 435.553 4.529 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222498940 SFNWMGVUOHTMFB-IBGZPJMESA-N 426.941 4.786 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc4ccccc34)c2)cc1 222854913 RCTNRKDNLJQMGG-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222946117 VZEPCYJKORIADT-NRFANRHFSA-N 435.395 4.910 0 40 IJAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 223035258 MZNJHMSTOIBUFB-IBGZPJMESA-N 429.904 4.523 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 223046380 OVRSZTAPWAUGHZ-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 223222926 PURAVILKWAFHSM-IBGZPJMESA-N 430.976 4.833 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1C 223432285 UYAICYUAVQKGEW-HXUWFJFHSA-N 428.598 4.586 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223963256 YDPQEIKLJKIQNL-INIZCTEOSA-N 437.367 4.542 0 40 IJAB COc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 224044894 BCFZVZKAZVFMAJ-MRXNPFEDSA-N 446.950 4.506 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 224182658 IKFMYFAZHZDTFH-QHCPKHFHSA-N 426.626 4.789 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(C)cc1 224312071 IROLTMXCOSCZDD-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CCCc1ccc(OCCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 224550368 QSOKSFBRMSHHCD-UHFFFAOYSA-N 432.967 4.839 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 224553996 CURIQFRULLDDAI-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 224555917 SZKOKCPVSDFRDU-QHCPKHFHSA-N 426.626 4.808 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl 224702628 BXFBVFVGWQXHPX-OAHLLOKOSA-N 434.914 4.637 0 40 IJAB Cc1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)c(I)c1 225030409 HQMQGKFRPABACW-UHFFFAOYSA-N 437.321 4.706 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225446451 JCHPQXLJWBPHQF-UXHICEINSA-N 445.003 4.710 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225497152 UIGDBTADWXWXBR-VWLOTQADSA-N 446.616 4.614 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 225656944 IMCKVERDPFDLMR-CVDCTZTESA-N 428.548 4.707 0 40 IJAB Cc1nc(-c2ccccc2)ncc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225792334 HJXQNROTDIUTDF-UHFFFAOYSA-N 448.570 4.999 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCCN4CCCC4)CCOCC3)c2)c1 257281050 ONKNUQUOLHZRSV-UHFFFAOYSA-N 434.624 4.912 0 40 IJAB C[C@H](NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C)c1ccccc1 408594099 FNRHBJGIXNVZEL-KRWDZBQOSA-N 432.549 4.517 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c1 408594900 DCDUDCRGOXDMIH-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 408689061 XYHDOQMEOKJACP-RTBURBONSA-N 439.309 4.547 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1C 409016655 RBUCJPCQBKOXTP-UHFFFAOYSA-N 425.554 4.910 0 40 IJAB CCN1C(=O)C[C@H](C(=O)N2CC(Cc3ccccc3C(F)(F)F)C2)[C@H]1c1cccc(C)c1 1630888393 XGKLLBOZRHBLMJ-NZQKXSOJSA-N 444.497 4.624 0 40 IJAB COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 868901 YXNBBVGKEGDCJU-UHFFFAOYSA-N 432.885 4.903 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)c1 892212 QSTUOLLGCTZWAJ-UHFFFAOYSA-N 430.533 4.886 0 40 IJAB O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(I)c1 1261434 OYGCFYWKKYPSTL-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(C)c3)C2=O)cc1 2108365 YBYVPVNHTMOOIJ-LBNVMWSVSA-N 449.554 4.670 0 40 IJAB biogenic COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3276278 XQNXTRGVRYITPZ-SDNWHVSQSA-N 449.890 4.775 0 40 IJAB Cc1ccc(C)c(C(=O)COC(=O)[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)C)c1 3361981 DHMQSRFAPSJEII-SANMLTNESA-N 431.532 4.566 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2c[nH]c3ccccc23)cc1 3401667 LDKFRPCLOVDBHM-UHFFFAOYSA-N 447.564 4.529 0 40 IJAB CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCc1cccnc1 5397436 CEVBHOIONBPNPK-ROUUACIJSA-N 448.489 4.687 0 40 IJAB biogenic,in-vitro C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)[C@@H]1C 8852731 APDHZTJOKCUNND-OXIWPEFWSA-N 434.915 4.823 0 40 IJAB CN(C)CCCn1c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 8871505 URDGLCXLRFCFNR-MRXNPFEDSA-N 430.474 4.527 0 40 IJAB C[C@@]1(c2ccco2)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O 8981497 MGKSOJYBEVUEKQ-DEOSSOPVSA-N 446.894 4.753 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccccc3F)o2)C1=O 9217228 GTZIGCBUOGLQAE-QGZVFWFLSA-N 445.903 4.843 0 40 IJAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 9220760 FDPKBXLOSNRFIX-UHFFFAOYSA-N 438.531 4.937 0 40 IJAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O 9260912 GFIMLZRVJLRYTD-ONDHQXCVSA-N 428.485 4.678 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c1 9327990 ZWHWGZVTBCOYEH-UHFFFAOYSA-N 439.324 4.527 0 40 IJAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc32)n1-c1ccccc1 9491753 KUJSUKKOKPFYTL-KRWDZBQOSA-N 430.533 4.906 0 40 IJAB Cc1ccc(C(=O)c2cn(Cc3ccccc3)c3cc4c(cc3c2=O)OCCO4)cc1C 9610718 YIJRWMLGZKLBRX-UHFFFAOYSA-N 425.484 4.669 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nc(-c4ccccc4)n[nH]3)[C@H](c3ccco3)C2)cc1 9789016 MAQCVWRKWAXBOE-FQEVSTJZSA-N 443.532 4.843 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C)C(=O)N3[C@@H](C)CCC[C@H]3C)c2Cl)cc1 9836519 KRYLFWDNMKMXPN-JZXOWHBKSA-N 431.964 4.536 0 40 IJAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NCc1ccccc1Cl 9885142 YVBLSRGVWLOYMN-HNNXBMFYSA-N 426.973 4.654 0 40 IJAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)no2)cc1 10232778 YLWIAABHIQQGQJ-UHFFFAOYSA-N 426.494 4.720 0 40 IJAB Cc1cccc2cc(C[C@@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 11852665 ZXRIGRCNEIIGGS-LJQANCHMSA-N 435.911 4.609 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1CC(=O)NCCNC(=O)/C=C/c1ccc(Cl)cc1 12569732 ISRMZNIQLQPZHE-DHZHZOJOSA-N 426.988 4.743 0 40 IJAB CCOCCOC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)c(OC)c1)CC2 12693873 KAAYSXPMBJXSSK-SDXDJHTJSA-N 433.504 4.932 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sc(-c2ccc(F)cc2)nc1C 12804622 SAYJJDHMPFWWHI-UHFFFAOYSA-N 447.919 4.630 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCN(c4ccccc4C)CC3)c2n1 13041760 VDPYLTXTLAJJEJ-UHFFFAOYSA-N 444.362 4.886 0 40 IJAB CCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc21 13610319 JGBXOIKJJHNQFZ-UHFFFAOYSA-N 438.574 4.802 0 40 IJAB Cc1[nH]nc(O)c1C(c1c(O)n[nH]c1C)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 14134639 HOHFVYMEWUBPLH-UHFFFAOYSA-N 447.926 4.997 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)c1 14152920 ARZAHBXNBXHYGM-UHFFFAOYSA-N 441.940 4.931 0 40 IJAB Cc1ccc(OCc2nc(C)c(C(=O)NCc3ccccc3CN3CCCC3)s2)cc1 14184797 YMDBOSFFLPNMBL-UHFFFAOYSA-N 435.593 4.865 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)/C=C/c1ccco1 14405192 RGWFJUWBJYBUKH-CCEZHUSRSA-N 426.476 4.986 0 40 IJAB CCOc1ccc(Br)cc1C(=O)Nc1ccc(I)cc1 14654449 MSWNKRSQESZSNC-UHFFFAOYSA-N 446.082 4.705 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)cc1 14665325 LEDTUASNKRSKLH-UHFFFAOYSA-N 440.521 4.575 0 40 IJAB Clc1ccc(-c2nnc3sc(-c4cncc(Br)c4)nn23)c(Cl)c1 15085367 FLIFNKKVOUAPFK-UHFFFAOYSA-N 427.114 4.984 0 40 IJAB COc1ccc(Cc2nc3c4c(C)c(C)n(-c5nc6ccccc6s5)c4ncn3n2)cc1 15842390 RYHGSUWGPQZTSL-UHFFFAOYSA-N 440.532 4.894 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(C)cc1 15892051 QHBWDNSYLWHXMW-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1cc2c(cc1Cl)[C@H](O)CC1(CCN(C[C@@H](O)c3c(C)[nH]c4ccccc34)CC1)O2 19125609 WSJFAQGUISZBKH-FGZHOGPDSA-N 440.971 4.822 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC(C)(C)C)C1 19448789 SXYPSPGHGHYHPE-MHZLTWQESA-N 435.612 4.861 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)noc2n1 19568754 PMVWBOXGGAVZEU-GFCCVEGCSA-N 435.450 4.590 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1Cl 20153018 AHRSFROUUQFLGE-UHFFFAOYSA-N 444.940 4.926 0 40 IJAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC[C@H](C)C3)c2c1 20381557 JIAXTVOTLIYPRM-HNNXBMFYSA-N 430.957 4.966 0 40 IJAB COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C2CCCCC2)CC1 23181721 GBYSIDGCWDOYHF-DVECYGJZSA-N 441.641 4.705 0 40 IJAB Cc1c(Cl)c(CSc2nc3ccccc3c(=O)n2CCCO)nc2ccccc12 23263824 NRLWOLSPSHDQMJ-UHFFFAOYSA-N 425.941 4.581 0 40 IJAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1ccccc1Cc1ccccc1 24760607 LTFFAPZQTQBEAP-UHFFFAOYSA-N 435.955 4.818 0 40 IJAB COc1ccc(Sc2cc3c(cc2NC(=O)c2ccc(C)cc2)n(C)c(=O)n3C)cc1 28049299 MMNBXUGSWGDSDP-UHFFFAOYSA-N 433.533 4.598 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cccc(Nc4ncccn4)c3)n2)cc1OC 28104664 QPKSPWCVNQBEIA-UHFFFAOYSA-N 433.493 4.613 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3)cc2)S(C)(=O)=O)cc1 30870686 HBUAWGKWAMTIHM-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4c(F)cccc4F)cc3)n2)cc1 32578878 CLWGDARKBBTGKK-UHFFFAOYSA-N 437.402 4.708 0 40 IJAB COc1ccc(-c2csc(NC(=O)C[C@H](NC(C)=O)c3ccccc3Cl)n2)cc1 32922337 HUJVCTCZVJQSOO-SFHVURJKSA-N 429.929 4.678 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)c(C)c1)C(c1ccc(C)cc1)=N2 35372588 XSALLLMGMVSIDX-UHFFFAOYSA-N 448.636 4.997 0 40 IJAB O=C(c1ccccn1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 35375723 WAAAXVMBZZKAGF-OHTANWTRSA-N 443.934 4.643 0 40 IJAB CNC(=O)c1ccc(C)c(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)c1 40133290 QYGLYVXEGLCNTN-UHFFFAOYSA-N 426.476 4.688 0 40 IJAB Brc1ccccc1-c1cn2c(COc3ccc4c(c3)OCO4)nnc2s1 45221587 QPAZMCRZQAVEKJ-UHFFFAOYSA-N 430.283 4.528 0 40 IJAB COc1ccc(-c2noc(C3CCN(CC(=O)Nc4cccc(C(C)C)c4)CC3)n2)cc1 49403450 YSTCNXFRJSZZME-UHFFFAOYSA-N 434.540 4.687 0 40 IJAB CC[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 57486984 VLNOBQLWOAAPLK-MRXNPFEDSA-N 448.445 4.895 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1cc(NCc2ccccc2Cl)ncn1 57505636 UVADXIWCFKFACK-UHFFFAOYSA-N 428.945 4.790 0 40 IJAB CCOc1ccccc1N1CCN([C@H](C)C(=O)Nc2ccccc2-c2ccccc2)CC1 58448478 RPGHBXFCZCAHEA-OAQYLSRUSA-N 429.564 4.902 0 40 IJAB CCN(C(=O)CS(=O)(=O)Cc1cccc(Br)c1)c1cccc2ccccc12 58692369 JZLQHGJJUSRKME-UHFFFAOYSA-N 446.366 4.570 0 40 IJAB COc1ccc(-c2nc(C)cc(SCC(=O)NCc3ccc(F)c(Cl)c3)n2)cc1 67257741 LPUXTLLFHRXAFD-UHFFFAOYSA-N 431.920 4.662 0 40 IJAB COc1ccc(Cl)cc1/N=c1\oc2ccc(Cl)cc2cc1C(=O)NC[C@@H]1CCCO1 67293078 ZNZSONRWKAABOH-DAAIQYDRSA-N 447.318 4.889 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)c2ccccc2)c1 71821946 CDIHSRHTPGZIAA-DNQXCXABSA-N 446.478 4.859 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC2CCCC2)CC1 72345017 AUWIWVRXOSIBQT-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB Cc1ccc([C@H](O)CN[C@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)cc1 95455527 XKHLZEVQOVFCAZ-VVZHRXSXSA-N 438.568 4.521 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3cccnc3)CC2)on1 100743877 IVFSFAMTKOCPOU-HDICACEKSA-N 433.556 4.836 0 40 IJAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 106736853 OLWKOIFCYIFMFT-ZDLGFXPLSA-N 449.887 4.658 0 40 IJAB CCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)cc1 108023893 UQFARYHBMMJZBB-UHFFFAOYSA-N 444.940 4.964 0 40 IJAB CCOc1ccc(CCC(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1OCC 219279630 XYWVGQYSAGCSBY-FQEVSTJZSA-N 427.541 4.844 0 40 IJAB CC(C)c1ccc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 220189423 GFTUHUQWYAHXIG-AWEZNQCLSA-N 428.476 4.622 0 40 IJAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc(OC)c(C)c1 223790532 BOKCSPQNOOQRRH-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223805167 SDZRLTIYNLVJJK-JOCHJYFZSA-N 436.596 4.939 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cc1C 224163629 DYHCTQUXJWFXSA-SFHVURJKSA-N 440.540 4.759 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224405372 WFCWGJRUDTWIGV-JOCHJYFZSA-N 446.950 4.724 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 224810174 CLIXDXJDUFJDBW-SFHVURJKSA-N 433.017 4.825 0 40 IJAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 225027062 BSQARFKXNVKBSO-YADHBBJMSA-N 433.533 4.955 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 225327154 WGLUINQJRNGWIV-VWLOTQADSA-N 436.596 4.884 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 225375629 ZVLVHDGKPOQZLV-ZWKOTPCHSA-N 430.976 4.613 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225575473 WSFORRXHARCUQS-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB O=C(Nc1ccc(OCCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 225580147 FBHGNBUHIARSAM-UHFFFAOYSA-N 442.987 4.892 0 40 IJAB Fc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1Cl 225825673 MKROJIGEFFJVJL-UHFFFAOYSA-N 441.713 4.778 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257277405 NXVKUTDUIMQHHQ-INIZCTEOSA-N 446.881 4.982 0 40 IJAB Cc1cccc(C2(C(=O)N3CCOC[C@@H](Cc4cccc5occc45)C3)CCOCC2)c1 257321671 WCRZRLOCQLXFCF-NRFANRHFSA-N 433.548 4.507 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408557561 NUISQZNXBCXPGJ-QGZVFWFLSA-N 446.931 4.672 0 40 IJAB O=C(O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409138372 ASJUNMPKCZBYGK-LZYBPNLTSA-N 438.288 4.693 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 409267699 XDUIRRBBEBRMNT-UHFFFAOYSA-N 429.369 4.830 0 40 IJAB O=C(C1CCC(c2ccccc2)CC1)N1CC[C@@H](Oc2cncc(Br)c2)C1 647790849 MKEQXFFTESQDGE-AFMYVXGZSA-N 429.358 4.798 0 40 IJAB CC(C(=O)N1CC[C@]2(C1)CN(c1cccc(F)c1)C(=O)O2)(c1ccccc1)c1ccccc1 1848355911 SXKPYBUHJRTXRU-MHZLTWQESA-N 444.506 4.760 0 40 IJAB Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccc4c(c3)OCO4)ccc12 661458 SNFLWTPFAPPSKJ-UHFFFAOYSA-N 425.416 4.805 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 865962 RWEPLADJJRKTBX-UKRRQHHQSA-N 439.800 4.983 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1C 943180 QIDWSXKGLTZKPR-UHFFFAOYSA-N 443.594 4.975 0 40 IJAB CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 946465 XCUZCHZYRSYAMY-GFCCVEGCSA-N 433.254 4.678 0 40 IJAB COc1ccc2cc([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)c(Cl)nc2c1 1247108 VZLSEQVYUSPMEP-FQEVSTJZSA-N 439.899 4.612 0 40 IJAB O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccc2c(c1)OCO2 1376447 LVNPKAYSAVROFC-UHFFFAOYSA-N 435.549 4.815 0 40 IJAB O=c1ccc(NS(=O)(=O)c2ccccc2Cl)cn1Cc1ccc(Cl)c(Cl)c1 1396491 PQAPPBPANKMKHC-UHFFFAOYSA-N 443.739 4.658 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Br)c2)cc1 1506146 YCCIHETVVVQJGN-UHFFFAOYSA-N 439.375 4.512 0 40 IJAB Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2s1 2632498 JTQPNHLBFHFLIB-UHFFFAOYSA-N 437.546 4.682 0 40 IJAB Cc1sc2nc(SCC(=O)N3CCc4ccccc43)n(-c3ccccc3)c(=O)c2c1C 2644530 PZDRSXIJPOTXNA-UHFFFAOYSA-N 447.585 4.745 0 40 IJAB COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NCc2ccco2)cc1 6577619 NYLLJJJIWQOELJ-UHFFFAOYSA-N 449.532 4.762 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)nnc1C1CC1 7618309 BCBXLQHLIOOPOT-UHFFFAOYSA-N 426.561 4.951 0 40 IJAB O=C(N[C@H](CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1)c1ccccc1Cl 8685396 RUWWJUPJFHLVBO-XMMPIXPASA-N 447.966 4.550 0 40 IJAB CC(=O)Nc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c(F)c1 8718838 JOAONQVSNRJNQX-UHFFFAOYSA-N 434.467 4.641 0 40 IJAB COc1cc(C)c(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OC 8770051 AQHCJXODOXJOEI-UHFFFAOYSA-N 438.549 4.830 0 40 IJAB COC(=O)c1ccc(COc2ccc3cc(-c4cc(OC)ccc4OC)c(=O)oc3c2)cc1 8791046 BRVGMMLTLXJHHB-UHFFFAOYSA-N 446.455 4.843 0 40 IJAB biogenic COC(=O)c1ccc(Cn2c([C@@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)cc1 8826110 DJEGMCNRBDPXTH-GOSISDBHSA-N 427.504 4.671 0 40 IJAB COc1ccc(C[C@@H](NC(=O)c2ccc(N3CCCC3=O)cc2)c2ccc(OC)cc2)cc1 9217991 VGMZFMFVORFFDT-RUZDIDTESA-N 444.531 4.544 0 40 IJAB COc1ccccc1C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1 9366805 CDBZBERJLOZXCD-UHFFFAOYSA-N 436.356 4.854 0 40 IJAB Cc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2Oc2ccccc2)c1C 9514851 MJWBVTAUKKSUDN-UHFFFAOYSA-N 431.521 4.802 0 40 IJAB Cc1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1NC(=O)c1ccco1 9666823 UCEORMVFQLBLAD-UHFFFAOYSA-N 441.487 4.704 0 40 IJAB O=C(CSc1[nH]c(-c2cccc(Cl)c2)nc1-c1ccccc1)NC[C@H]1CCCO1 9674087 SDKKXCKWNHZAMV-GOSISDBHSA-N 427.957 4.784 0 40 IJAB CCOc1ccc(NC(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1 9761517 YHHIPNSCTMDLEW-UHFFFAOYSA-N 431.517 4.515 0 40 IJAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)N(C)c3ccccc3)n2Cc2ccco2)c1 9790749 VAZYKXLSJNFCIF-KRWDZBQOSA-N 448.548 4.739 0 40 IJAB CCOc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3cccs3)CC4=O)nc12 10157491 MYCIAWMTUYUEPY-AWEZNQCLSA-N 431.521 4.845 0 40 IJAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(Cl)s2)cs1 10218272 WYJCNRFMRNBCDH-UHFFFAOYSA-N 426.972 4.718 0 40 IJAB COc1ccc(Cl)cc1N1C[C@@H](c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1=O 12415995 UOEJTHFEVRPUHW-LBPRGKRZSA-N 437.805 4.938 0 40 IJAB Cc1ccc(C(=O)N[C@@H](OC[C@@H]2CCCN3CCCC[C@H]23)C(Cl)(Cl)Cl)cc1 12661418 ZOLFVJQELZIKQS-SCTDSRPQSA-N 433.807 4.702 0 40 IJAB biogenic CCOc1ccc(C2=Nc3ccc(OCC)cc3C(c3ccc(OC)c(OC)c3)=NN2)cc1 12707508 SCRZPKHNAHQGDK-UHFFFAOYSA-N 445.519 4.935 0 40 IJAB COC[C@@H](C)n1c(SCc2ccc(OC(F)F)c(OC)c2)nc2ccccc2c1=O 12793348 HFYQCGQYNSNTFE-CYBMUJFWSA-N 436.480 4.506 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3C)C2)c2ccccc12 12942807 SZZYKHDCBBHBHJ-NRFANRHFSA-N 430.548 4.668 0 40 IJAB COc1ccc(CN(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)c(OC)c1OC 13016183 LYFXWTWGYCVCFG-UHFFFAOYSA-N 436.508 4.575 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ccc2nc(N3CCOCC3)sc2c1 13114302 NZAVYOJTKKWXKH-UHFFFAOYSA-N 449.576 4.613 0 40 IJAB Cc1cc(SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)nc2ccccc12 14094944 WIEHHSDMEDLRGE-UHFFFAOYSA-N 431.517 4.797 0 40 IJAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc(Cl)cc1Cl 14118325 CRXMIBDMTOYFQH-AWEZNQCLSA-N 434.367 4.955 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Cl)c1)N(CCCn1ccnc1)C3=O 15671138 MYKBFNPYSCKSCN-JOCHJYFZSA-N 447.922 4.895 0 40 IJAB COc1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)oc1ccccc12 16050410 LHPICZOUEHJHRB-UHFFFAOYSA-N 431.416 4.843 0 40 IJAB COc1ccccc1-n1nnc(C(=O)OCc2nc(-c3ccc(Cl)cc3)oc2C)c1C 16844367 MZNMWEOTFWAHEA-UHFFFAOYSA-N 438.871 4.558 0 40 IJAB Cn1c(C(=O)N2CCC(c3nc4cnccn4c3NC(C)(C)C)CC2)cc2cc(F)ccc21 19083160 FTDIIVZOXQLYTR-UHFFFAOYSA-N 448.546 4.590 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CCN(Cc3cccc(C)n3)C2)cc1 19236136 BMZDFGJCSUYEIR-NDEPHWFRSA-N 443.591 4.589 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1c1nnc(-c2nccc3ccccc23)o1 19559049 WNXXFZHRQRGNER-GOSISDBHSA-N 434.883 4.924 0 40 IJAB COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCCN(Cc3ccccc3Cl)C2)N(C)C1 19587555 FJMHRDVMGPGWHF-TXTKFYIRSA-N 442.003 4.520 0 40 IJAB COc1ccc(CC(=O)N2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1C 19704665 CHUQWWHIIOKRAV-GOSISDBHSA-N 439.943 4.518 0 40 IJAB COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(Br)cc2C)n1 19816364 CSJSFMNKLQTFAL-UHFFFAOYSA-N 430.302 4.778 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20153394 HJJIYOMRVIQGAH-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB COc1cc(CN(C(=O)c2cccc(OC[C@@H]3CCCO3)c2)C2CC2)ccc1OC(F)F 22877449 YSCWNTSQFJXGSD-FQEVSTJZSA-N 447.478 4.659 0 40 IJAB Cc1ccc(SCCNC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1C 25753856 JHLRLFRVQITWPE-UHFFFAOYSA-N 447.029 4.847 0 40 IJAB CSc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1C(=O)N1CCCCCC1 26120791 PDYMOJOCSCHXSJ-UHFFFAOYSA-N 438.659 4.816 0 40 IJAB CC(=O)Nc1cccc(Nc2nnc(S[C@H](C)c3nc(-c4ccco4)no3)s2)c1 29750008 PDIHZSHQTBEBII-SNVBAGLBSA-N 428.499 4.736 0 40 IJAB COc1cc(OC)cc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)c1 32126237 SDGUHQNRIYBBQR-UHFFFAOYSA-N 442.349 4.747 0 40 IJAB COc1ccc([C@H](NCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c2ccccc2)cc1 32718925 STMQRPQNWDCDIG-HSZRJFAPSA-N 431.561 4.751 0 40 IJAB COc1ccc(CN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H](C)C2CC2)cc1 32753982 GRGCPCDLKCZMDQ-YJJOXIQCSA-N 425.525 4.562 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(OCC(=O)Nc4ccccc4OC)c3)no2)cc1 33327414 SELPMBLDPIWYKT-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2CC)cc1 33738605 KZTLIXVRYFNXBI-MRXNPFEDSA-N 425.554 4.984 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1OC 35598358 AYOCKOPNTOXFTI-UHFFFAOYSA-N 442.515 4.804 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3cnccc3o2)c(O)c1 36355008 LTUVDPXSWPWFJV-UHFFFAOYSA-N 430.247 4.920 0 40 IJAB O=C(Nc1ccc(NC(=O)N(C[C@@H]2CCOC2)C2CC2)c(C(F)(F)F)c1)c1ccco1 48308551 CSGBLIOUURNCRJ-ZDUSSCGKSA-N 437.418 4.584 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1 57315291 YHYIWVJUFZQKGT-XMMPIXPASA-N 437.559 4.620 0 40 IJAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(C)C)c2=O)c1 57492783 LMTATYMRQCYWRJ-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 58058975 JRBAZROPNZBZQN-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB COc1cc(C)ccc1Oc1ccc(NC(=O)NC[C@@H](c2cccs2)N(C)C)cn1 58147572 IBSFWKSTGOIKTP-KRWDZBQOSA-N 426.542 4.677 0 40 IJAB C[C@@H](NS(=O)(=O)Cc1ccc(Br)cc1F)c1cccc(C(F)(F)F)c1 72232396 OSOZIODPNZNVSW-SNVBAGLBSA-N 440.256 4.788 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 72346713 MFFUTJJNRDFWSV-DEOSSOPVSA-N 427.552 4.721 0 40 IJAB CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 84726737 LVQPFMCHWHZNSC-QMHKHESXSA-N 434.577 4.668 0 40 IJAB COc1cccc([C@H]2CC(c3ccsc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC 89638866 QHRIQWZIGJBOQP-HXUWFJFHSA-N 442.562 4.614 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cs1)c1c(C)cccc1C 96635033 RQONXGPTRSINMQ-YBFXNURJSA-N 435.480 4.928 0 40 IJAB COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(OC(C)C)cc5)no4)c3CO2)cc1 97078104 QBOYPQBNCUKUOP-NRFANRHFSA-N 432.480 4.667 0 40 IJAB CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)C[C@H](C)C3)CC1 98003019 ANDQAIGGQILDPC-ODXGNSPJSA-N 439.559 4.662 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 106743066 YPMKGBDXYYRVNT-ZSOIEALJSA-N 426.277 4.853 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 222637390 WWTPECKQDVEMNU-OAHLLOKOSA-N 439.408 4.947 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 222837408 AGLNNNRZNAMCFG-XMMPIXPASA-N 440.584 4.529 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 222854858 LDTXMDAEMXXSLC-VQTJNVASSA-N 448.588 4.637 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222923351 JOEHELPJENXYKJ-KRWDZBQOSA-N 430.976 4.570 0 40 IJAB CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223245363 CNPZGOPHHIKMRP-NRFANRHFSA-N 438.549 4.686 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223357205 LAHFLRFELOPHIM-HXUWFJFHSA-N 437.367 4.542 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 223545898 FLPXEXZHBRWAOM-OAQYLSRUSA-N 430.614 4.831 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 223988053 OFTIWZVSRUBGJI-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c1 224162779 DQJRVXGBJJGABS-GOSISDBHSA-N 440.540 4.759 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2C)cc1 224322603 XBHKMECYTBHLEW-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 224736854 CIIAJQIXBRYASH-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB Cc1cccc(C(C)C)c1N(CCCC(=O)NC[C@@H](C)c1ccccc1)S(C)(=O)=O 224857828 VJCPYJXQJXTZNY-HXUWFJFHSA-N 430.614 4.585 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4ccc(O)nc4)CC3)C[C@@H]21 257207454 BHVCLKZRTULHKA-GHTZIAJQSA-N 442.943 4.612 0 40 IJAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCCCNC(=O)OC(C)(C)C)c1O)OC2(C)C 257278086 OASYKSBUGBNQKI-KBAYOESNSA-N 446.588 4.728 0 40 IJAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 260720957 VGYIBFPUEMRFLC-GOSISDBHSA-N 439.629 4.662 0 40 IJAB O=C(CN1CCC(C(=O)O)(c2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 408546932 HKZXYSWISYFXHU-UHFFFAOYSA-N 444.556 4.934 0 40 IJAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)c1 408629948 LAKYBDGOPLGNMH-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB COCCCNC(=O)c1nc(-c2cccc(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)n1 408692441 MORYGDIJMQPRHM-UHFFFAOYSA-N 439.730 4.661 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(C)cc3)n2)c1 408698486 QDDFKXRAZUBULH-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(C)cc2C)cc1 409028367 MFRPNWFFWPIACB-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1 998867 KBOQUVSKBAFJHQ-UHFFFAOYSA-N 428.444 4.900 0 40 IJAB CCOc1ccc(NC(=S)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1 1349340 GDACCMLQRWQFHR-UHFFFAOYSA-N 442.585 4.867 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(OC)c1OC 1416741 UIPUJCGITUDQCP-RQZCQDPDSA-N 437.876 4.741 0 40 IJAB CCOc1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12 2770380 UCJCYGVXMFAUQM-UHFFFAOYSA-N 438.434 4.994 0 40 IJAB FC(F)Oc1ccc(NC(=S)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 3257356 LPDPATBUIMPYHY-UHFFFAOYSA-N 437.324 4.783 0 40 IJAB O[C@](CCN1CCCCC1)(c1cccs1)[C@@](O)(CCN1CCCCC1)c1cccs1 4990876 HBXJXJWAEPGUAF-DNQXCXABSA-N 448.698 4.637 0 40 IJAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2 5434162 BIBNKTYEAZTMMJ-FUHWJXTLSA-N 449.938 4.829 0 40 IJAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NC4CCCCCCC4)ccc32)cc1 6767054 VARLFEWJVSGJHS-UHFFFAOYSA-N 426.582 4.589 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nc2nc(C)cc(C)n2n1)c1ccccc1 8750398 VWFUWLIAOAULEP-HXUWFJFHSA-N 433.537 4.530 0 40 IJAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccccc1I 9204987 SQAQHZFWZZDPGK-UHFFFAOYSA-N 443.697 4.552 0 40 IJAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1cccc(Cl)c1)[C@@H]3c1ccccc1 9235856 QTNYXYXSXJMQJH-IBGZPJMESA-N 428.883 4.866 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2cccc(OC)c2)cc1 9309417 PVCVWZRKZJDEJH-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OC(C)C)c2)no1 9450683 CLHQXOBCJVQMOT-NRFANRHFSA-N 434.423 4.766 0 40 IJAB CC(C)CO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Br)cc1 9465981 IJNQLPFYDYWLQX-CLOONOSVSA-N 426.291 4.782 0 40 IJAB O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 9521322 OAZUOJKLAFBAON-UHFFFAOYSA-N 442.496 4.951 0 40 IJAB O=c1cc(COc2cc(Cl)c(Cl)cc2Cl)nc2ccc(Br)cn12 9590860 WSNDIXBFNZJAQE-UHFFFAOYSA-N 434.504 4.996 0 40 IJAB Cc1cc(CSc2ccccc2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)no1 9596249 OFVAQIOEJPKAGD-UHFFFAOYSA-N 449.576 4.831 0 40 IJAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1cccc(Cl)c1 9644574 QKCYURZLOLKZEP-LBPRGKRZSA-N 437.352 4.820 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccccc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325299 BVHPKMZKNFQDGI-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2cccc(C)c2)C(C(=O)Nc2cc(C)on2)=C1C 10355083 PKODQAWUDXBEBS-JOCHJYFZSA-N 448.548 4.649 0 40 IJAB Cc1cc(C(=O)NCc2ccc(-c3nc(N(C)C)ncc3-c3ccncc3)cc2)cs1 12222991 NXVWDJYJIJSRIK-UHFFFAOYSA-N 429.549 4.572 0 40 IJAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OCC)[C@@H]2c1ccc(Cl)cc1 12600261 FGXDBYYURCRTOU-INIZCTEOSA-N 433.961 4.710 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1 12766971 CLZZMQQYCUULBV-UHFFFAOYSA-N 434.627 4.961 0 40 IJAB Cc1cc(Br)c(NC(=O)CN(C)Cc2ccsc2)c(Br)c1 12768238 WOVUDXJISPDUET-UHFFFAOYSA-N 432.181 4.652 0 40 IJAB c1ccc(Cn2c(SCc3csc(-c4ccccc4)n3)nnc2N2CCOCC2)cc1 13120744 HINPUOMVQLKRCG-UHFFFAOYSA-N 449.605 4.579 0 40 IJAB CNc1nnc(S[C@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)s1 13127780 QGIQDEXIADRJLL-GFCCVEGCSA-N 441.607 4.900 0 40 IJAB CC(C)CNC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccccc12 13137838 HLMNSCWTVBCAJB-UHFFFAOYSA-N 430.371 4.924 0 40 IJAB CCN(c1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1)S(C)(=O)=O 13164797 PJTMHIZSXPPKBO-UHFFFAOYSA-N 441.578 4.612 0 40 IJAB Cc1ccc2c(C)c(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)oc2c1 13750537 ONZFYUUHYUIROT-SFHVURJKSA-N 431.941 4.533 0 40 IJAB O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 15307075 JUXDLVAYKRZNHF-GOSISDBHSA-N 443.931 4.600 0 40 IJAB COc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1 15373183 DESOXTZMFKGAKK-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB Cc1cccc(-n2nnnc2SCC(=O)N(C)C(c2ccccc2)c2ccccc2)c1C 15512453 UMRYLOJQPVSDAO-UHFFFAOYSA-N 443.576 4.619 0 40 IJAB COc1cccc(CN2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)c1 19755851 CWGGFZLHIAPZNS-QHCPKHFHSA-N 446.551 4.782 0 40 IJAB Cc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCCC3)C2=O)cc1 19939362 SFBOZNPJZNZJQL-HSZRJFAPSA-N 443.469 4.605 0 40 IJAB CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 20458807 UVIAGXMCGNAZNV-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)NCCC4=CCCCC4)ccc32)cc1 20765927 GTKBYTDZQCTXLA-UHFFFAOYSA-N 438.593 4.757 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3)oc2c1 21596087 XKOXEFVNWXSSKV-UHFFFAOYSA-N 445.529 4.935 0 40 IJAB COc1ccc(C(=O)Nc2ccc3oc4ccccc4c3c2)cc1S(=O)(=O)NC(C)C 21705664 BHZXPUJBIMRVRJ-UHFFFAOYSA-N 438.505 4.534 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1occc1COc1ccccc1 22242789 UOVWSSCEVFKNOG-UHFFFAOYSA-N 446.425 4.978 0 40 IJAB Cc1ccc(NC(=O)NC(=O)[C@@H](C)Sc2nnc3cc(C)c4ccccc4n23)c(C)c1 24987741 OXUPBSSUGJXQIR-MRXNPFEDSA-N 433.537 4.637 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1C(=O)N1CCCC1 26114559 MKMINCXSRWHFLV-UHFFFAOYSA-N 426.563 4.599 0 40 IJAB COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1cc(C)cc(C)c1 28284456 WXOJHOVGSBKWHY-UHFFFAOYSA-N 425.506 4.845 0 40 IJAB Cc1cc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)ccc1Cl 32101211 JKXGPXGOUFODKZ-GOSISDBHSA-N 447.240 4.568 0 40 IJAB O=C(CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(Cl)cc1 33533968 RVBPPJJSABDUBA-UHFFFAOYSA-N 446.934 4.684 0 40 IJAB COc1ccccc1CC(=O)Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2 35655345 LVGYSLTXADHQGT-UHFFFAOYSA-N 437.879 4.532 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1 38487517 BRCYNUODFFSTLJ-KRWDZBQOSA-N 431.927 4.734 0 40 IJAB CCc1ccc(NC(=O)c2nnc3c(-c4ccc(Cl)cc4)c(COC)nn3c2C)cc1 39963895 IWWNWMYLYBPMBZ-UHFFFAOYSA-N 435.915 4.714 0 40 IJAB Cc1nc(S)sc1CC(=O)N(C)[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 40040451 IEECDGYOFIDODB-OAHLLOKOSA-N 425.579 4.755 0 40 IJAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCCCN1C(=O)c1cccs1 40051008 LOFUDGJBWKAGRC-GOSISDBHSA-N 428.941 4.973 0 40 IJAB COc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1 41089702 KJDVIXKEAFSSTI-UHFFFAOYSA-N 436.493 4.541 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCCc4ccccc43)cc2)CC1 44885536 SFKSVKCRSYJJDJ-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB Cc1cn(CC(=O)Nc2c(C(C)C)cccc2C(C)C)c(=O)n1-c1cccc([N+](=O)[O-])c1 63863873 CHQQFYHMDXSVSN-UHFFFAOYSA-N 436.512 4.741 0 40 IJAB CS(=O)(=O)Cc1ccc(NC(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)cc1 63984673 JHFBUGMGNXZNSQ-UHFFFAOYSA-N 441.361 4.914 0 40 IJAB O=C(N[C@H](c1nccs1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1ccccc1 72341447 GVPAEGKKXZWRBM-RXVVDRJESA-N 427.520 4.805 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cc(Cl)c3c(c2)OCO3)S1 96117990 DOXTWLHZNJHHNC-SJKOYZFVSA-N 435.933 4.575 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@H](CC(=O)Nc2cccnc2)c2ccccc2O3)o1 96242985 BGDUCXRHHUJPLU-IBGZPJMESA-N 445.519 4.553 0 40 IJAB CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1 100219456 RSSKZHKSEXSRGW-ZZKCDAPPSA-N 448.567 4.880 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220251930 HJRYHXRQOZBTAQ-ZDUSSCGKSA-N 429.369 4.910 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220743097 OGXDALAEDBIVLP-DYESRHJHSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 222652617 UVRITDREDQFTLC-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 222664805 JJHZRLITVCLLJA-OXJNMPFZSA-N 437.005 4.633 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 223125140 OYONIZKZDAVMPM-RBUKOAKNSA-N 428.548 4.660 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 223179239 LZQBYIDMXLPSGM-NRFANRHFSA-N 430.976 4.749 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C1CCCC1 223222068 UVIFVMLUFNVDLN-GOTSBHOMSA-N 425.646 4.539 0 40 IJAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc21 223264477 AAYQFIJOOJRCPS-UHFFFAOYSA-N 446.450 4.709 0 40 IJAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)o1 223632776 AXTPRYSKISUKFU-SFTDATJTSA-N 427.957 4.658 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223950618 QQTAETBUHDYYAX-INIZCTEOSA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224063965 UHXPZVXMMNUFBI-RUZDIDTESA-N 446.591 4.985 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 224701689 MXDVERILNNPHSZ-JOCHJYFZSA-N 445.003 4.915 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224837943 FBELVVDLYJUTDU-GOSISDBHSA-N 438.955 4.816 0 40 IJAB COC(=O)c1cc2cc(NC(=O)CCc3ncc(-c4cccc(OC)c4)o3)ccc2s1 224851525 GMBRZIYXBYZXAM-UHFFFAOYSA-N 436.489 4.923 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 224965209 DISBIBVFVQQCCI-XMMPIXPASA-N 438.612 4.613 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225067231 WYEDOKRWGGTPKH-DEOSSOPVSA-N 436.596 4.939 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 225149760 XISRNASRPMKGSE-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 225670494 KYTBKQVTDWIQBF-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccc(Cl)cc1Cl 225728235 QENOXZOPBWAPBC-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB COC(=O)c1ccc(OC)c(NC(=O)c2cccc(OCc3ccccc3Cl)c2)c1 225780371 MCFLWAJEBPKFEO-UHFFFAOYSA-N 425.868 4.967 0 40 IJAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 225907391 VXBVDHYSWJPTQY-SFHVURJKSA-N 449.378 4.950 0 40 IJAB CN1C(=O)C2(CCN(Cc3ccccc3N3CCCCC3)CC2)C[C@H]1Cc1cccc(F)c1 257202298 ALESNDXYIYNBKT-RUZDIDTESA-N 449.614 4.872 0 40 IJAB O=C(O)CN(Cc1ccc(F)c(Cl)c1)C(=O)c1ccc(OCc2ccccc2F)cc1 257212528 CDVRBGORBFONQM-UHFFFAOYSA-N 445.849 4.924 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@H]3CCN(C(=O)Cc4ccccc4OC)C3)c2)c1 257213590 CIFZGIQNORAVAZ-FQEVSTJZSA-N 431.536 4.709 0 40 IJAB Cc1cc2ccccc2n1CCC(=O)N1CCC[C@H](c2cccc(Nc3cnccn3)n2)C1 257253482 JZCCEWOHJKGGHH-NRFANRHFSA-N 440.551 4.675 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257255208 KGNWRAMXOXAVIZ-QHCPKHFHSA-N 443.482 4.624 0 40 IJAB COc1cccc(-c2cc(C)nc([C@H]3CCCN(C(=O)c4ccn(C(F)F)n4)C3)c2)c1 257265219 LXUCYUUZNMPLJE-KRWDZBQOSA-N 426.467 4.677 0 40 IJAB Cc1cccc(Nc2cccc([C@H]3CN(C(=O)CCCc4ccc(F)cc4)CCO3)n2)n1 257334798 YHKUQFTYVHVAPN-JOCHJYFZSA-N 434.515 4.591 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260926846 JSRSCCMQIOISPD-CYFREDJKSA-N 442.625 4.604 0 40 IJAB CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OC 408696780 FDMHWXWEPKYBML-UHFFFAOYSA-N 426.494 4.637 0 40 IJAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)S2)cc1 408779492 FMWHVQHUTDBSAA-OBVMJLIASA-N 434.517 4.895 0 40 IJAB COc1cc(Br)c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409008544 ZYPTUCUJFRURCD-WQRHYEAKSA-N 448.338 4.745 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)cc1 409181326 AZKGYOXDTAJCOY-BOPFTXTBSA-N 434.439 4.943 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)o2)cc1 409233628 GXBXXYDUJXNDPL-KGENOOAVSA-N 430.460 4.525 0 40 IJAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccc(Cl)c1 643567422 XAKCEXIEEGFXJW-OAQYLSRUSA-N 428.960 4.752 0 40 IJAB O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CC[C@H](C(F)(F)F)c2ccccc21 1534155697 VEKAWDLRFGJXHR-SFHVURJKSA-N 449.450 4.950 0 40 IJAB CC(C)CCC(=O)N1CCC2(CC1)CO[C@@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@H]1C2 2037875412 QKBOXKXBDROPCF-AMDXRBSFSA-N 443.584 4.825 0 40 IJAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3cccc(F)c3)CCCC[C@H]12 2037981122 WAJIKKKFBHYPPN-ILBGXUMGSA-N 440.559 4.510 0 40 IJAB COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1=C2CC[C@]2(C)C(=O)CC=C12 643120 KSTNJOSHCYXRCE-VWLOTQADSA-N 435.545 4.665 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 931459 UJMMLAILCZGMDI-JOCHJYFZSA-N 435.593 4.831 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1C 1357294 PMUFGLOBWHDACO-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCc5ccccc54)n12)CCCC3 1372298 SQLTYYRNDDUKLW-UHFFFAOYSA-N 449.605 4.598 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c1 1410975 POJHPHRLCJWLLZ-UHFFFAOYSA-N 430.529 4.982 0 40 IJAB CC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2=O 1448390 AMVZYPJVGACDLQ-VSGBNLITSA-N 430.592 4.706 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](CCC)NC(=O)OCc3ccccc3)ccc12 2094141 NWCRLYNIIHXQJX-NRFANRHFSA-N 437.492 4.746 0 40 IJAB biogenic COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccs2)cc1OC 2238499 DGQAUSHMFUXZGF-DHIUTWEWSA-N 444.516 4.570 0 40 IJAB Cc1nc(NCC(=O)Nc2ccccc2Br)c2c3c(sc2n1)C[C@H](C)CC3 3380239 JFXPUXDKTYQIPN-LLVKDONJSA-N 445.386 4.938 0 40 IJAB CCCN1CCC(C(=O)Nc2ccccc2)(N(CCC)C(=O)c2cccc(F)c2)CC1 6049231 URXYQSRGMALHNE-UHFFFAOYSA-N 425.548 4.561 0 40 IJAB O=C(/C=C/c1ccco1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 6260431 RZXULTACRPMXIS-DHZHZOJOSA-N 436.411 4.751 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238243 SHWDVGJZZXFRIT-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9238312 AXAHRYFXVOUNGJ-LEWJYISDSA-N 445.523 4.790 0 40 IJAB Cn1c(SCC(=O)Nc2cccc(/C=C/c3ccccn3)c2)nnc1-c1ccccc1F 9254559 SWIRQXOYIAYRLX-OUKQBFOZSA-N 445.523 4.917 0 40 IJAB CCOC(=O)c1c(C=O)oc2c(C)cc(OC(=O)c3ccccc3)c(Br)c12 9354643 KPTGLZCGRUUEOA-UHFFFAOYSA-N 431.238 4.712 0 40 IJAB COc1ccc2cc(CN(C)C(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)ccc2c1 9377875 GBODFIACRMPLCQ-QFIPXVFZSA-N 431.536 4.751 0 40 IJAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)cc1 9409049 DUMLBJNCILMNLS-RUZDIDTESA-N 449.551 4.933 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nccs2)cc1OC 9545354 AFUDJTMQELOXDS-PKNBQFBNSA-N 432.505 4.665 0 40 IJAB CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3[nH]2)nc1-c1ccccc1 10060488 WJXFKQZTUPEXOJ-UHFFFAOYSA-N 438.534 4.594 0 40 IJAB COCCCn1c(C)c(C)c(-c2nc3ccccc3[nH]2)c1NC(=O)c1cccc(OC)c1 11692098 LHRNZTWDDAVYEE-UHFFFAOYSA-N 432.524 4.946 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)c1 12181770 YBEIAYKDEWOMIP-IZZBFERCSA-N 446.542 4.505 0 40 IJAB Cc1cc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)ccc1N1CCCC1=O 12781462 GJPZLGREFISFTR-UHFFFAOYSA-N 440.503 4.601 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cs2)cc1 12783432 DSFSYEJKTCLDBZ-NRFANRHFSA-N 449.576 4.741 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(CSCC(=O)NCc3ccc(F)cc3)[nH]c(=O)c12 12817500 YHRJVNFWDVXFQA-CYBMUJFWSA-N 447.601 4.570 0 40 IJAB CCCCc1noc([C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2CCCOC)n1 12887111 YEHBYMOWQLNFHQ-ZDUSSCGKSA-N 436.965 4.665 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)c3cc(-c4cccs4)nn3-c3ccccc3)cc2NC1=O 13164476 UPABLNQQPQPYJI-CQSZACIVSA-N 430.489 4.573 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)o4)=NN32)c(C(=O)O)c1OC 13552316 BFKZXGUFEPNHIE-SBUREZEXSA-N 434.448 4.546 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)c(C)c1 14413724 QPOHTLACLCOVJE-UHFFFAOYSA-N 434.989 4.613 0 40 IJAB COc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)cn1 14801155 USEOLLZOOYKAAA-UHFFFAOYSA-N 432.911 4.585 0 40 IJAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c(OC)c1 16382432 MMCWBWFFCHILHC-KRWDZBQOSA-N 440.874 4.734 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1 17043613 ZIOUPGLLHMZKPL-UHFFFAOYSA-N 426.972 4.636 0 40 IJAB COc1ccc(Br)cc1C(=O)Nc1ccc(Cc2c(C)nn(C)c2C)cc1 17095714 UYIHUEIWZKDIJA-UHFFFAOYSA-N 428.330 4.651 0 40 IJAB CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2ccccc2OCc2cccc(F)c2)CC1 19020604 NBKPBIOOYBKYAD-MHZLTWQESA-N 447.554 4.889 0 40 IJAB Cc1ccc2c([C@@H](O)CN3CCC4(CC3)C[C@@H](O)c3cc(Cl)ccc3O4)c(C)[nH]c2c1 19219604 YJFWRHJPFLVMIQ-YADHBBJMSA-N 440.971 4.822 0 40 IJAB Cc1cccc(-c2ccccc2C[C@@]2(C(N)=O)CCN(C(=O)CCc3ccccc3)C2)c1 19235470 XPHFKVQDHOEEHV-NDEPHWFRSA-N 426.560 4.541 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1 19559053 WNXXFZHRQRGNER-SFHVURJKSA-N 434.883 4.924 0 40 IJAB Cc1nc2ccccn2c1CC(=O)N1CCC[C@H](c2ccc(Cc3cccc(F)c3)cn2)C1 19690190 HVQNLXBLRFGNFX-QFIPXVFZSA-N 442.538 4.716 0 40 IJAB O=C(C[C@@H]1CCCO1)N1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1 19690406 XRYSXDSXNKLPEZ-NRFANRHFSA-N 432.486 4.966 0 40 IJAB Cc1nnc2n1C[C@@H](c1cccc(C(=O)Nc3ncc(Cc4ccccc4F)s3)c1)CC2 19698208 AXUMLPSVCDFNLQ-IBGZPJMESA-N 447.539 4.755 0 40 IJAB Cc1cc(C)c(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccc4)nc23)c(C)c1 21663756 AZIPTDUWKTXSMH-UHFFFAOYSA-N 436.515 4.880 0 40 IJAB C[C@@H]1CCc2sc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2C1 21670185 XILMYTQVUOBKRQ-GFCCVEGCSA-N 443.922 4.903 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 22342731 FOMZDVLDXWAJKM-IBGZPJMESA-N 443.396 4.644 0 40 IJAB Cc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccccc3F)n3c2nc2ccccc23)cc1 23382099 XXXDKYCVPBUHDO-QFIPXVFZSA-N 428.467 4.601 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)cc2)cs1 24658252 SVGTXKMNNHAQEX-UHFFFAOYSA-N 442.968 4.835 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N3N=C(c4ccco4)C[C@@H]3c3cccs3)ccc12 32671850 UGXIYWVCVHYXID-GOSISDBHSA-N 434.473 4.513 0 40 IJAB O=C(CCc1nc(CSc2nc(-c3ccccc3)cs2)no1)Nc1nccs1 33270743 UTXCZIVPVBEKOY-UHFFFAOYSA-N 429.552 4.513 0 40 IJAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)C(c1ccccc1)c1ccccc1 33654240 CTESQRPDCRHNGC-CAPFRKAQSA-N 448.569 4.733 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2csc(-c3ccsc3)n2)cc1 40049394 IHJQWLDAQYQKDB-ZDUSSCGKSA-N 444.534 4.621 0 40 IJAB O=c1c2sccc2n2c(SCc3ccccc3F)nnc2n1Cc1cccs1 45924491 CYWFMRPYTFWJTP-UHFFFAOYSA-N 428.539 4.647 0 40 IJAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1 48331569 IXRLAMBQGIJWAC-QHCPKHFHSA-N 441.575 4.623 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c1 57330558 QFCQZRBQLJACFS-UHFFFAOYSA-N 447.554 4.782 0 40 IJAB CNc1nc2c(s1)[C@@H](c1ccc(OC)c(OCc3ccc(Cl)cc3)c1)CC(=O)N2 66091364 QPWVWHDURMBFJB-OAHLLOKOSA-N 429.929 4.900 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)CCc3ccc(OC)cc3)n2)s1 72375256 MPQWZFVGBWRMCE-LJQANCHMSA-N 437.569 4.544 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](c1ccccc1C(F)(F)F)C(F)(F)F 78989271 NFDIALRFQVCZOP-OAHLLOKOSA-N 440.361 4.878 0 40 IJAB O=C(NCc1ccccn1)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 79484497 NXRLBAKKNSFKGU-XMMPIXPASA-N 431.580 4.973 0 40 IJAB COc1ccc(SCC2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)cc1 90608282 WOYFDZQYQBEYPK-UHFFFAOYSA-N 425.594 4.774 0 40 IJAB CCCn1c(C)nnc1CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(C)cc1 95448517 PBOQAVOBSWJTDJ-UHFFFAOYSA-N 434.569 4.854 0 40 IJAB CN1CCC(Oc2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)CC1 219411587 LUQVPVHRYSCNRW-UHFFFAOYSA-N 442.003 4.664 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 220375607 VKOKGRPTXKIMLE-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB O=C(c1cc(Br)cs1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 220926925 WUOSNSFBSLCMRA-NSHDSACASA-N 438.372 4.717 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223130692 DDJHDLAGMURCEL-HXUWFJFHSA-N 445.003 4.978 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 223133923 OWCCXWWYGNIYRL-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223684593 LXYPPZTWOJWTJP-GOSISDBHSA-N 433.017 4.743 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2OC(C)C)cc1 223913107 OUJMZRYNHHOKAE-QNGOZBTKSA-N 436.533 4.954 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224231701 RTDSNKCDRJDPQN-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 224307163 XGPGDRQLFXWEPP-FQEVSTJZSA-N 436.577 4.630 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 224394285 YZEZOZMDCFSRPH-LJQANCHMSA-N 437.367 4.624 0 40 IJAB CCOc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1 224955803 UEELCWCWPYEFNW-NKFKGCMQSA-N 432.520 4.507 0 40 IJAB Cc1cc(NC(=S)NCCSCc2cccc(Cl)c2)ccc1N1CCCC1=O 225300798 XSDINWWRGXKHJL-UHFFFAOYSA-N 434.030 4.995 0 40 IJAB CC(C)c1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)cc1 225836520 QIABNWHOICSASR-UHFFFAOYSA-N 438.959 4.795 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(CC[C@H](C)c2ccccc2)C1 247941372 IMLRRYFTIZEGKX-RBISFHTESA-N 442.607 4.708 0 40 IJAB Cc1ccc(Cc2ccc([C@H]3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)nc2)cc1 257227870 FRHYTXQUACHFNQ-HHHXNRCGSA-N 439.559 4.995 0 40 IJAB Cc1cnc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4csc5ccccc45)CC3)o2)cn1 257239030 HNPJMNRWPPORPK-WKILWMFISA-N 433.537 4.754 0 40 IJAB Cc1nc2ccc(C(=O)N3CCO[C@H](c4cccc(Cc5ccccc5F)n4)C3)cc2s1 257249225 JHIKWQATNMBEAI-QHCPKHFHSA-N 447.535 4.943 0 40 IJAB O=C(O)CN(Cc1ccccc1Cl)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257265251 LXWSUHHPDPCOLV-UHFFFAOYSA-N 427.859 4.785 0 40 IJAB Cc1cccnc1Nc1cncc([C@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)n1 257300459 RUITZVADIORRQF-IBGZPJMESA-N 435.959 4.916 0 40 IJAB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OP(=O)(N5CC5)N5CC5)ccc4[C@@H]3CC[C@]12C 299845328 PBSTWSLCKDWMBB-LSDVVMKASA-N 444.512 4.593 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 408559137 VSYFFRKXDFRGHS-UHFFFAOYSA-N 438.549 4.928 0 40 IJAB O=C(O)CC[C@@H](c1ccccc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 408612136 UMZVTGLOKVYNJC-VWLOTQADSA-N 442.559 4.569 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)O)n[nH]1 408630546 BKSHAUFEINNEIS-UVTDQMKNSA-N 427.511 4.596 0 40 IJAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1cccc2ccccc12 408657739 NMVGXDJNLDOZCC-OTLGMJNYSA-N 427.500 4.867 0 40 IJAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 409198307 CDCDZYQYCGOQDP-BKUYFWCQSA-N 432.451 4.506 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3cc(C)cc(C)c3)[C@](O)(C(F)(F)F)[C@H]2C1 409360073 OQUOKIMIVIFHJF-TVTNDZMWSA-N 440.506 4.984 0 40 IJAB COC(=O)c1c(F)ccc(NC(=O)c2ccc(-c3noc(CC(C)(C)C)n3)cc2)c1C 514637507 PIUJFKAZKDUMPB-UHFFFAOYSA-N 425.460 4.812 0 40 IJAB Cc1nn(C)cc1C(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C 643582248 XOVVKVYZQCERTL-QFIPXVFZSA-N 432.568 4.790 0 40 IJAB CCCOc1ccc(-c2nc(C(=O)N[C@H]3CC[C@H](Oc4cnccn4)CC3)cs2)cc1 1643436944 IOKWLAUCXKLQEA-UAPYVXQJSA-N 438.553 4.509 0 40 IJAB O=C1c2ccccc2C(=O)N1CN(C(=O)C(F)(F)F)c1ccc(Oc2ccccc2)cc1 910498 AJGKLSQAMDYZNJ-UHFFFAOYSA-N 440.377 4.628 0 40 IJAB COc1ccc2c(c1)c(CC(=O)NCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1 1065379 KTOMTICQTNSWHR-UHFFFAOYSA-N 447.922 4.554 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 1375021 FTPGQUYZXSITJO-QFIPXVFZSA-N 436.604 4.782 0 40 IJAB CCCCOc1ccc(C(NC(=O)c2ccccc2)NC(=O)c2ccccc2)cc1OC 2172494 XYFPKRRCCRFMGS-UHFFFAOYSA-N 432.520 4.733 0 40 IJAB CC[C@H](C(=O)Nc1ncc2c(n1)C[C@H](c1ccc(OC)cc1OC)CC2=O)c1ccccc1 2402797 KXNNDYPHMSSKBY-HKUYNNGSSA-N 445.519 4.539 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1 2654522 CBFJVEZTFCXUIH-UHFFFAOYSA-N 427.548 4.772 0 40 IJAB CCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCC3 3266838 GPBRONPODTZJDD-UHFFFAOYSA-N 427.595 4.704 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 3275313 BAUQLWQUTUOIAX-MRXNPFEDSA-N 433.891 4.706 0 40 IJAB O=C(OCc1ccc(Br)cc1)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 3303621 SHBRJXKURRKQHR-VQTJNVASSA-N 442.353 4.888 0 40 IJAB Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)n2)cc1 4111658 ORIBZVGOESSEQS-UHFFFAOYSA-N 437.297 4.910 0 40 IJAB Cc1ccc(OCCCOc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)cc1 8426258 ZTRIMUHKUARGBY-ULJHMMPZSA-N 442.540 4.613 0 40 IJAB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1cccc(Cl)c1C)C(F)(F)F 8951268 HUAOPMOUSYFKCS-GOSISDBHSA-N 449.256 4.965 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2cc(C)ccc2C)cc1 9126129 ZPZBCINQOQIRJA-UHFFFAOYSA-N 429.472 4.533 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccco4)nc13)O2 9293753 SRSBJARWWIDVSG-HXUWFJFHSA-N 447.458 4.559 0 40 IJAB Cc1cc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)ccc1Br 9507855 DLVNHKUBTZBIPY-UHFFFAOYSA-N 446.157 4.838 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)NCc1ccc(C(=O)N2CCCCC2)cc1 9594624 AGGAYFRVPFPORD-UHFFFAOYSA-N 428.532 4.675 0 40 IJAB COc1cccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc(OC)ccc32)c1 9610781 MYPJPPWMRXRVBQ-UHFFFAOYSA-N 427.500 4.915 0 40 IJAB CC(C)Cc1ccc([C@H](NC(=O)c2nn(C)c(=O)c3ccccc23)c2cccs2)cc1 9647460 MLLAVPXTSLNMDV-QFIPXVFZSA-N 431.561 4.713 0 40 IJAB O=C(CCc1csc(NC(=O)c2ccco2)n1)Nc1nc2ccc(Cl)cc2s1 11835331 PWSGGMHQEFJTPD-UHFFFAOYSA-N 432.914 4.823 0 40 IJAB CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 12291846 SPQHSUSFFIITSE-UHFFFAOYSA-N 438.549 4.653 0 40 IJAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc(N2CCCC2)cc1 12534835 LNKOKPDVCZOFLA-UHFFFAOYSA-N 444.944 4.633 0 40 IJAB COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1 12583175 YNPRWONCPDCBPU-JOCHJYFZSA-N 432.476 4.766 0 40 IJAB CCOC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12645340 XXJUIJBHMZTXCV-JOCHJYFZSA-N 448.519 4.759 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)N2CCCc3ccccc32)n1 12799716 VPXVANSGROCJKH-CYBMUJFWSA-N 428.945 4.594 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1 12859042 HDWMZLOXEHLERX-KIKDMBQDSA-N 430.633 4.696 0 40 IJAB biogenic COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccc(Cl)cc1Cl)=N2 12951456 DSKAQZWJWWLBIU-UHFFFAOYSA-N 436.320 4.534 0 40 IJAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4ccccc4Br)cc3)nn2)n1 13009661 AWAPGDZCQMLWAT-UHFFFAOYSA-N 449.312 4.729 0 40 IJAB CCCCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NCCC 13635419 VUGOQHWIUWADPK-AREMUKBSSA-N 430.552 4.536 0 40 IJAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 13717392 VHKMDKJXANXIRL-UHFFFAOYSA-N 446.890 4.586 0 40 IJAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4c(C)[nH]c5ccccc45)[C@@H]3C2=O)c1 13770419 JLBMDPCAVYQBTR-SDHOMARFSA-N 437.499 4.836 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1C 13998039 NXQKPGTTZACRQC-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccccc2)cc1 14494167 CJFCMYHODWVTGP-UHFFFAOYSA-N 426.513 4.783 0 40 IJAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@H]1Cc2ccccc2S1 14506382 OKHFOHUNGOFBLA-XMMPIXPASA-N 425.557 4.932 0 40 IJAB Cc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2cc(F)ccc2F)cs1 14846669 RSWYCLHQXBCYHB-UHFFFAOYSA-N 434.489 4.818 0 40 IJAB Cc1cccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)c1C 15865411 FEAAZIGHESQULF-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CCOc1c(Cl)cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1OC 16262325 YXXZPDFNTHEBFY-GOSISDBHSA-N 434.323 4.654 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1C 19689808 DXVXJRPCRIBSBV-QHCPKHFHSA-N 432.543 4.872 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@H]1CN(Cc2ccc3ncccc3c2)CCO1 19702996 QGLCWSHYIHUCTC-OAQYLSRUSA-N 446.576 4.556 0 40 IJAB CC(C)(C(=O)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1F)c1ccc(F)cc1 19713176 GWYGWINOWZVKHQ-PKTZIBPZSA-N 440.534 4.815 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 20492197 GPHFLHRGLAFNBA-OAQYLSRUSA-N 442.968 4.803 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3)ccc21 20766359 CNEAQMMDJKTYBU-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB COc1ccc(/C=C/C(=O)N(C[C@@H]2CCCO2)c2nc3c(F)cccc3s2)cc1OC 22891743 SQOCIMNIZJLLLU-SOGBHIHOSA-N 442.512 4.678 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(Br)cc2)c2ccccn2)cc1OC 27663224 KFAMAPDVDTUTQK-UHFFFAOYSA-N 427.298 4.708 0 40 IJAB CC(C)(C)c1nc(CSc2nnc(COc3ccccc3F)n2-c2ccccc2)no1 28010923 YTPDNRXZPILCFS-UHFFFAOYSA-N 439.516 4.958 0 40 IJAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2c1cnc1nc(NCCc3ccccc3)[nH]c(=O)c21 30903384 BKNIAFXHJQSKQF-KRWDZBQOSA-N 444.922 4.539 0 40 IJAB CCOc1ccc(CCC2CCN(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1 32860225 NPJWNABZJZBWRJ-UHFFFAOYSA-N 438.568 4.530 0 40 IJAB Cc1ccc(NC(=O)COc2ccccc2-c2noc(COc3ccccc3C)n2)cc1 33324975 ZLLMFKWKQYOYRS-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB O=C(c1cnc2ccccc2c1Nc1ccc(Br)cc1)N1CCSCC1 64471859 PDYCGADNNDXDRL-UHFFFAOYSA-N 428.355 4.930 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1 67319547 VXDLAJMOCBXDNK-GOSISDBHSA-N 446.576 4.609 0 40 IJAB Cc1cccnc1Nc1ccc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)nc1 72353325 VBDPPJPDLUBNDK-IBGZPJMESA-N 425.536 4.959 0 40 IJAB NC(=O)c1sc2ccccc2c1C[C@H]1CCCN1C(=O)CCc1cccc(Cl)c1 72370306 RMTQBQNKAMKUFJ-QGZVFWFLSA-N 426.969 4.820 0 40 IJAB O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccccc1-c1ccccc1 89851211 OLNIGDGEYFCITA-UHFFFAOYSA-N 426.266 4.617 0 40 IJAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 95482499 NTGSFTKYHXOPCB-NRFANRHFSA-N 437.540 4.859 0 40 IJAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccc3)CC2)C12CCCC2 96344619 AYDPCKXJGPGYTQ-RUZDIDTESA-N 445.607 4.688 0 40 IJAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C)c2)n1CC 101189582 XSYKAPHJRFFTQX-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB O=C(O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)Nc1ccc(F)cc1 103194830 QIFMAUWREVQIHK-NJDAHSKKSA-N 440.858 4.680 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1 104090633 BDJINGCCAKRRRU-TWVWUCKLSA-N 445.401 4.598 0 40 IJAB CSc1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 113964766 ISZSNBBREXYCDR-UHFFFAOYSA-N 426.991 4.555 0 40 IJAB CCc1ccc(NC(=O)[C@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220701327 VOQCNUAUKNGZDV-SFHVURJKSA-N 429.369 4.739 0 40 IJAB C[C@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)c1ccc(C(C)(C)C)cc1 223089766 GLBFIHJTPFIXQV-SFHVURJKSA-N 440.609 4.750 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1 223123667 JHHDOGNYTQOQSO-MSOLQXFVSA-N 448.966 4.807 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223282832 TVWBRUNOMBKQLH-SFHVURJKSA-N 445.749 4.882 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 223508614 YRIIDVRJZVKTMZ-HXUWFJFHSA-N 446.613 4.532 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 223785958 RRLQZAANHCCZDK-RPWUZVMVSA-N 441.560 4.843 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C)c3)c(Cl)c2)cc1 224021996 YBDMBMWTQOUSNQ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1)c1ccc(C)cc1 224161472 JDAZDKXLARZZCQ-QFIPXVFZSA-N 440.540 4.840 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)c1 224416208 WLMJBZJHCPUHJL-HXUWFJFHSA-N 436.577 4.615 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 225138187 ZYKZHOWHRLPCIF-SFHVURJKSA-N 433.017 4.907 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(N3CCCC3=O)c(C)c1)CC(C)(C)O2 225684228 GHZYCRZUJWYHQM-LJQANCHMSA-N 439.581 4.719 0 40 IJAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(C(F)(F)F)n2)cc1 225932690 WVPXRRWACVIYRH-UHFFFAOYSA-N 434.443 4.783 0 40 IJAB Cc1ccc2c(C)c(C(=O)N3CCO[C@H](c4cccc(Nc5nncs5)n4)C3)oc2c1C 257255985 KJQRUPAZZKUXRM-SFHVURJKSA-N 449.536 4.562 0 40 IJAB O=C(N1CCC[C@H](Cc2cccc3ncccc23)C1)C1(c2cccc(F)c2)CCOCC1 257277116 NWMULNRMFAYMGB-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408593751 NHESISPXNQIPDK-FQEVSTJZSA-N 449.359 4.522 0 40 IJAB O=C([C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)N(C1CCCCC1)C1CCCCC1 408736398 BNRXZWFHNPOLTR-QFIPXVFZSA-N 426.557 4.808 0 40 IJAB Cc1cc(S(=O)(=O)NC[C@H](O)c2ccc(-c3ccsc3)o2)c(Cl)cc1Cl 575610492 OAWQALQZUAWRKZ-AWEZNQCLSA-N 432.350 4.635 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(Cc4ccnc(N5CCCCC5)n4)CC3)n2)s1 2037834992 PLEQLECCOXPJNJ-UHFFFAOYSA-N 449.628 4.750 0 40 IJAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCc3nccn3C)cc2)CC1 2037921674 BYIJYBJECQPFNK-HHHXNRCGSA-N 449.595 4.758 0 40 IJAB O=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)N1CCCc2ccccc21 896191 WHETUMDTKQHTLW-UHFFFAOYSA-N 436.537 4.964 0 40 IJAB CCOC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)Nc2c(C)cccc2C)c1 1069366 DRRCFWKNTIEVLG-UHFFFAOYSA-N 446.503 4.750 0 40 IJAB O=C1C[C@@](/C=C/c2ccccc2)(C(=O)NC2CCCC2)N1c1ccc(C(F)(F)F)cc1 1342100 WINALLQMVAPETP-NSFRLNINSA-N 428.454 4.953 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1 2254036 SLVHSMFRGOFXJB-UHFFFAOYSA-N 435.940 4.818 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)N(C)C)n1Cc1ccccc1 2664373 CTIIWGTVGKCKJG-INIZCTEOSA-N 444.004 4.642 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3c(F)cc(F)cc3c2=O)cc1 2687711 BDVNQWABPBTLHH-UHFFFAOYSA-N 449.453 4.966 0 40 IJAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)c1 2722233 UMWZDIAJCZNJQS-UHFFFAOYSA-N 436.508 4.550 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3ccccc3c2=O)c(C)c1 3223053 ONZROJISUCMQAU-UHFFFAOYSA-N 447.535 4.550 0 40 IJAB C[C@H](Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N[C@H]1CCCc2ccccc21 3378791 BJYPXOHCPPEOQG-JXFKEZNVSA-N 447.501 4.536 0 40 IJAB Cc1ccc(N2C[C@H](NC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2=O)cc1C 5187288 GAXRGBONJODEPJ-XMMPIXPASA-N 427.548 4.821 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)c2C)cc1 8935753 RMVLXNNHIRZABT-UHFFFAOYSA-N 439.943 4.601 0 40 IJAB COc1ccc(-c2noc(CNC(=O)c3ccccc3SCc3ccccc3)n2)cc1 9128776 VVAPTJBNWRATDQ-UHFFFAOYSA-N 431.517 4.968 0 40 IJAB COc1ccc2cc(CN(C)C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)ccc2c1 9377874 GBODFIACRMPLCQ-JOCHJYFZSA-N 431.536 4.751 0 40 IJAB Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)sc2cc1C 9388666 SVWSTTBGLPEMHJ-CQSZACIVSA-N 443.594 4.586 0 40 IJAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)Nc3ncccc3C)ccc2c1=O 9423600 XLARFTBQAVFXBF-UHFFFAOYSA-N 446.459 4.623 0 40 IJAB Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(SCc3ccccc3Cl)nn12 9483784 RHKBXUPQAXTWHI-UHFFFAOYSA-N 427.892 4.770 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9507397 LVBCDNIDHYPJRE-KRWDZBQOSA-N 430.533 4.656 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1 9914722 XXNBSYYTILMRIP-PBFDUQFTSA-N 425.513 4.746 0 40 IJAB O=C(CCc1ccc(-c2ccccc2)o1)OCc1cc(=O)n2c3c(sc2n1)CCCC3 9960535 FGUAGCZIEKOFNF-UHFFFAOYSA-N 434.517 4.571 0 40 IJAB COc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2ccc(C)cc21 10272828 ATEARGBZIUFCGF-UHFFFAOYSA-N 427.504 4.569 0 40 IJAB Cc1ccc(-n2c(S[C@H](C)C(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1C 10410361 DDBFDLHZUMHGTE-GOSISDBHSA-N 435.593 4.932 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccc4cccnc34)cc2)cc1 10426174 CLQLXWVMOSXPCD-UHFFFAOYSA-N 447.516 4.687 0 40 IJAB O=C(NC1CC1)[C@@H](Sc1nnc(-c2ccc(Br)cc2)o1)c1ccc(F)cc1 11475183 RXRBUNDGWAOJRV-INIZCTEOSA-N 448.317 4.750 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccnc1Cl 12408319 AXTCTHLRAJMPPO-UHFFFAOYSA-N 431.945 4.648 0 40 IJAB O=C(NN1CCN(Cc2ccccc2)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 12559457 UCHXOPYBZXEVCW-UHFFFAOYSA-N 439.481 4.835 0 40 IJAB O=C(Cc1c(F)cccc1Cl)Nc1nc(-c2ccc(N3CCCC3=O)cc2)cs1 12567549 DTCRDFSHFFEEHR-UHFFFAOYSA-N 429.904 4.911 0 40 IJAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@H]2C[C@H]2C)c1 12860711 PPAGDAGGNOMNME-XLIONFOSSA-N 428.554 4.556 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccc(C)cc1)C(=O)c1csnn1 12872267 PREQZSMHORQBFQ-LJQANCHMSA-N 442.610 4.597 0 40 IJAB O=C(c1cccs1)N1CCN(c2ccc(Nc3ccc(-c4ccccc4)nn3)cc2)CC1 12881736 XTMTVTHXQWLNNH-UHFFFAOYSA-N 441.560 4.911 0 40 IJAB CC[C@H](C)[C@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1 13061148 DATVPMCPZMIQJL-UUOWRZLLSA-N 436.552 4.671 0 40 IJAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1cc(C)ccc1C 13149524 SWOOVZXTTXMHPX-UHFFFAOYSA-N 431.488 4.647 0 40 IJAB COc1cc(/C=C(\Sc2nnc(C)[nH]2)C(=O)O)ccc1OCc1ccccc1Cl 13512036 PSTKUBVASLWVKF-ZDLGFXPLSA-N 431.901 4.572 0 40 IJAB Cc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c(Cl)c1 13576392 VORSUWCQXRZUPM-NRFANRHFSA-N 439.943 4.536 0 40 IJAB C[C@H](NC(=O)c1ccccc1I)c1ccc(Br)cc1 14391451 NZSHAERJIDVGNC-JTQLQIEISA-N 430.083 4.545 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)C(Cl)(Cl)Cl)c1C 14405639 CMHDHBMIFNECJN-UHFFFAOYSA-N 431.751 4.861 0 40 IJAB O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)Nc1ccc(Br)cc1F 15880582 WQXVJSHVPKPLJW-UHFFFAOYSA-N 449.305 4.870 0 40 IJAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(Cc3nc(-c4cccc(Cl)c4)no3)C2=O)cc1 16619220 PVXOQERHFVFOHZ-QHCPKHFHSA-N 438.915 4.655 0 40 IJAB CCCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@H]2CCS(=O)(=O)C2)cc1 16742513 OSSGUOPKCGZJMM-FQEVSTJZSA-N 449.638 4.845 0 40 IJAB Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1 19630755 PVPJVJXBAAJPFC-UHFFFAOYSA-N 439.903 4.648 0 40 IJAB COc1cc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc(OC)c1O 19889674 SKAMVMWZYLBXFR-UHFFFAOYSA-N 434.536 4.520 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 19933486 HVKPWGVQJGEYIE-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CCCCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)n2c1nc1ccccc12 21005923 LGWPNKLLLOBKAL-SFHVURJKSA-N 430.430 4.772 0 40 IJAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610665 ZADQKQIMQMTZDA-UHFFFAOYSA-N 449.016 4.645 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(C(=O)N2CCCC2)c1 30479632 ODIYONSYYVCBBZ-UHFFFAOYSA-N 427.863 4.931 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCCCCC3)nn1-c1ccccc1F)C2 32070701 NNQVOGKVMGSWRH-UHFFFAOYSA-N 435.499 4.616 0 40 IJAB COc1cc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)cc(OC)c1 32093264 FHWASPCUPHZCBN-GOSISDBHSA-N 440.887 4.701 0 40 IJAB O=C(COc1ccccc1Cl)Nc1cc(Br)c(O)c(Br)c1 32116657 LWIPMVLERJMCIG-UHFFFAOYSA-N 435.499 4.588 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290516 FOUNOMCREVQVTL-KRWDZBQOSA-N 434.927 4.605 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)CCc2ccccc2)CC1 72345272 XIIIFTOQFVLYPX-UHFFFAOYSA-N 446.616 4.945 0 40 IJAB Cc1cc2cc(CNc3ccc(N(CCO)Cc4ccccc4)cc3)c(=O)[nH]c2cc1C 72396173 OUESMCBUAZDTTH-UHFFFAOYSA-N 427.548 4.756 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N(Cc3ccoc3)Cc3cccs3)n(C)n2)c1 90612181 AWJTVBLDZHTUCF-UHFFFAOYSA-N 437.521 4.601 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1 222538645 DZGNXQQZTKZUIJ-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223000391 HAXSAJYHTZEBRF-WOJBJXKFSA-N 447.391 4.798 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223284778 IPKHAOUDJDOELH-GOSISDBHSA-N 425.381 4.639 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCCC1 223458021 HQBRFOQNVGEBJC-SFHVURJKSA-N 446.638 4.609 0 40 IJAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(OCCc3ccccc3)c2)c1 223843937 BXVSEUZJNQRQNS-UHFFFAOYSA-N 445.924 4.549 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1C 223864440 NYAQKTDXXGTKQC-IBGZPJMESA-N 442.987 4.812 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223867819 LYTIUQBYZUHIPY-GOSISDBHSA-N 428.573 4.535 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(OC(C)C)cc3)c2)c1 223949575 RDDWEFVCBKRCHN-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NCC(C)C)c1 224165143 CWVDVUKCMWSBAZ-OAQYLSRUSA-N 432.564 4.717 0 40 IJAB CN(c1ccc(C(=O)NC2CCCCC2)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224244354 OXMFFSXOTFIPFD-UHFFFAOYSA-N 441.380 4.881 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1 224551363 TVTRQJKCEBYKRJ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 225032008 UOCZMGWNABPFSQ-DHIUTWEWSA-N 446.576 4.574 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 225151411 AVBOEZJXNPEOGH-GOSISDBHSA-N 428.573 4.784 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225363305 QJOJTLZMFXYKPI-OAQYLSRUSA-N 449.016 4.774 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)Cc2ccccc2)CC1 257329339 XJLSHCOQLQVKOD-UHFFFAOYSA-N 446.616 4.945 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)Cc1ccc(Cl)c(Cl)c1 408614051 XSGXWXSINSHJHJ-UHFFFAOYSA-N 437.348 4.547 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CCCCC[C@H]2[C@@]1(O)C(F)(F)F 408948200 CGHHTNZEWPANMC-GSDQYQHOSA-N 439.261 4.790 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 408974401 ZIWFAVYLQAVTGA-AREMUKBSSA-N 444.556 4.958 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cccc(C)c2C)cc1 409317489 ULBONLITJIGUQX-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccco2)n1C 409331567 ONGWRYZYVSPZNR-UHFFFAOYSA-N 435.347 4.692 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)c1 409341821 CAMBJQWGNXYKGV-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@H](c5ccccc5)[C@@H]5CCC[C@H]54)c3)cc21 521086490 RYQBEUAQQCDSMZ-YTFSRNRJSA-N 438.531 4.749 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC3CCC3)Cc3ccccc31)N2C 643577215 ABEULSJWEZIFNB-PKTZIBPZSA-N 425.617 4.595 0 40 IJAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 1383563 OJFOGCLSKAVWTD-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720803 MCRZSZYPGQHZKV-UHFFFAOYSA-N 441.512 4.851 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 3215191 JGBYYRTYOCIMQU-UHFFFAOYSA-N 440.522 4.949 0 40 IJAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc(OC)c1OC 3433311 OEHHLIGORIYVDO-UHFFFAOYSA-N 438.446 4.974 0 40 IJAB COc1ccc(Cl)cc1-n1c(S[C@H]2CCOC2=O)nnc1-c1cccc(Cl)c1 3497117 VSSHAXVXCMNKLA-INIZCTEOSA-N 436.320 4.657 0 40 IJAB O=C1CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc2N1Cc1ccccc1 8840703 ZLCZOYLPJPPQJS-UHFFFAOYSA-N 440.952 4.761 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O)c1ccc(Cl)cc1 9233942 WCHUCRJYXQROMN-UBKPWBPPSA-N 436.272 4.641 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)N(C(=O)c3cccc(OC)c3)c3ncnn32)cc1 9288984 RCRARKSCECOVDH-ZEQRLZLVSA-N 440.503 4.677 0 40 IJAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c1 9442096 UOZNESJXJDRWOT-RMKNXTFCSA-N 443.805 4.571 0 40 IJAB COc1cc(/C=C/c2nc3sc4c(c3c(=O)o2)CCCC4)cc(Br)c1O 9509604 AGOUCLDYAIVKCV-VOTSOKGWSA-N 434.311 4.775 0 40 IJAB O=C(CSc1nnc(NCc2ccco2)s1)Nc1nc(-c2ccccc2)cs1 9593412 IYMIHNHYKZWLQB-UHFFFAOYSA-N 429.552 4.598 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 10220788 ITTOWZDCXZATOM-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB O=C(COC(=O)/C=C/c1ccc(Br)o1)NC(c1ccccc1)c1ccccc1 11194247 BRFGDXYUWMBKHK-WYMLVPIESA-N 440.293 4.504 0 40 IJAB CCCc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)cc1 11613134 YJLJGNRQZQJQOB-UHFFFAOYSA-N 434.561 4.638 0 40 IJAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 11865483 IYBSTHMSWBMYDF-MWTRTKDXSA-N 437.492 4.656 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCCCCC3)no2)cc1 11905283 LMUOPJJQCGDRLB-FQEVSTJZSA-N 425.554 4.759 0 40 IJAB CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)nc12 12226840 LFBAOERYOMTBIU-UHFFFAOYSA-N 426.567 4.513 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 12541101 JFTDKTZGZQNOOR-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(C)cc1Br)O[C@@H](C)C2 12739804 PSVMIFDKJVJPAK-UONOGXRCSA-N 433.346 4.919 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)c3cccc(F)c3)C3CCCCC3)n2)cc1OC 12843374 WJUIUSNOFXAYTE-UHFFFAOYSA-N 439.487 4.868 0 40 IJAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)C1CCCCC1 12983967 XFNWKGGPQUPVHA-UHFFFAOYSA-N 449.580 4.951 0 40 IJAB CCOc1ccc(-c2nc(CSc3nc(C)cc(C)c3C(N)=O)cs2)cc1OC 13029800 WQRKKGLLKSFWNW-UHFFFAOYSA-N 429.567 4.620 0 40 IJAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N3CCC[C@H](C)C3)ccc2c1=O 13569327 FLLKIIMJUUBJMS-KRWDZBQOSA-N 437.492 4.621 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(Cc3c(C)noc3C)o2)sc2c1CCCC2 13640987 NDDICZQZLAFYHT-UHFFFAOYSA-N 428.510 4.845 0 40 IJAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13805379 WFHMXRPZEIGOIW-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB COc1ccc([C@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2OC)cc1 15835479 NCWVNJSAIUKQEI-AREMUKBSSA-N 430.504 4.812 0 40 IJAB Cc1ccc(C)c(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)c1 15865445 IWXHGBSSZVIFCR-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1cccc2ccccc12 16050387 NPKSKFOZCNFTNW-UHFFFAOYSA-N 426.310 4.741 0 40 IJAB Cc1ccc2c(c1)C(c1ccc(O)c3ncccc13)(c1ccc(O)c3ncccc13)C(=O)N2 16348174 RQZZXIOXLNRYIV-UHFFFAOYSA-N 433.467 4.789 0 40 IJAB CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1 16729668 IYNOONXYXMIJRZ-MOSHPQCFSA-N 449.919 4.678 0 40 IJAB COc1ccc(CN(C)C(=O)c2cc(Br)c(Br)s2)c(OC)c1 17919234 SYPYCWLQYBJXOC-UHFFFAOYSA-N 449.164 4.563 0 40 IJAB Cc1cc(-c2cnc(-c3cccnc3)nc2C2CCN(C(=O)c3ccccc3C)CC2)on1 19236760 UVIABUIPSITLJO-UHFFFAOYSA-N 439.519 4.830 0 40 IJAB Cc1noc(C)c1CC(=O)N1CCC[C@@H](c2ccc(Cc3c(F)cccc3F)cn2)C1 19690241 BVFTTZOLBWHYNL-GOSISDBHSA-N 425.479 4.504 0 40 IJAB COc1ccc(CCN2CCO[C@@H](c3nccnc3-c3cccc(C(F)(F)F)c3)C2)cc1 19693256 OGOOBRICVIEVDL-OAQYLSRUSA-N 443.469 4.787 0 40 IJAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc(C)cc1 20458471 CFQQGDFJTQIVOW-FQEVSTJZSA-N 428.579 4.763 0 40 IJAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCCC[C@@H]1c1cccn1C 25712439 BHHZORZQFDQMLD-XMMPIXPASA-N 429.568 4.914 0 40 IJAB C[C@@H](Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1cccc2ncccc12 28502382 MGHAOHZQUMGGNX-CYBMUJFWSA-N 441.607 4.922 0 40 IJAB CCc1ccc(N(C(C)=O)c2nc(Cn3cnc4ccc(Cl)cc4c3=O)cs2)cc1 31740479 HSSDKFCVCUSEKL-UHFFFAOYSA-N 438.940 4.802 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1C 32905449 IAIUGJTWVXVXGJ-UHFFFAOYSA-N 426.516 4.813 0 40 IJAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 33663647 AXGNJDRJWMQNKV-BUESGFEBSA-N 446.475 4.817 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1ccc(F)cc1F 34687561 MAYVWBLMTOEIGX-CHHVJCJISA-N 442.365 4.659 0 40 IJAB CSCC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)Nc1nc2ccccc2s1 36575238 MMYGWPOPXCJLOW-HNNXBMFYSA-N 425.535 4.533 0 40 IJAB Cc1csc(N(C(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)c2ccccc2)n1 36783587 CGXNHYVXHWDACE-UHFFFAOYSA-N 436.924 4.938 0 40 IJAB CCc1ccc(-n2nnc(C(=O)NCc3ccc(SC)cc3)c2-c2ccncc2)cc1 49003500 OWSXNUVVWHYMAC-UHFFFAOYSA-N 429.549 4.544 0 40 IJAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(F)cc1 57316524 KNQVMQIFOMVGFK-UHFFFAOYSA-N 433.302 4.653 0 40 IJAB Cc1cc(-c2cncnc2)cc([C@@H]2CCCN(C(=O)c3ccc4[nH]c(C(C)C)nc4c3)C2)n1 72353766 RXIGJTNCRLHAHA-LJQANCHMSA-N 440.551 4.867 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2 100112072 KAHBSCLGVNGHHA-IRXDYDNUSA-N 438.471 4.707 0 40 IJAB O=C(CSc1nc(=O)c(Cc2ccccc2)c(O)n1-c1ccccc1)c1ccccc1 102882522 AYYHQFDNRMXUDG-UHFFFAOYSA-N 428.513 4.504 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(OC)c1 214975970 UWKZUDAQTDYTSN-RQZCQDPDSA-N 434.311 4.703 0 40 IJAB CC[C@H](NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O)c1ccc(C)cc1C 219158378 SXMQXDLTFJOJBF-QFIPXVFZSA-N 434.561 4.747 0 40 IJAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCOC)o2)cc1 223070608 MXUVITARRLDJLO-DHIUTWEWSA-N 437.565 4.749 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(CN(CC)S(=O)(=O)c3ccccc3)cc2)c1 224449602 WOCMKUQJMPHWSA-UHFFFAOYSA-N 438.549 4.548 0 40 IJAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 224535842 UMWXOHJUJHDICO-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB COc1ccc(CNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1OC 224543368 JBOSMLLEHYMVQW-UHFFFAOYSA-N 437.367 4.539 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 224583702 QSXLNDADNKTSNA-DEOSSOPVSA-N 438.612 4.879 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccc(Cl)cc1 224673323 WNERXOCDKOCPHD-UHFFFAOYSA-N 434.989 4.616 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224766674 GMQSDXYVAJDIRL-AREMUKBSSA-N 428.576 4.702 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224787317 VAWAYOYKOMXXRD-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 225164521 SHGIJOGYXBXNBX-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)ccc1Cl 225549286 PCDXUNGKYILZEM-INIZCTEOSA-N 437.367 4.623 0 40 IJAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225590982 FYYMHQNOLLKTDL-UHFFFAOYSA-N 444.978 4.556 0 40 IJAB FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccccc2)n1 225929413 HVTMILFJLAUBFS-UHFFFAOYSA-N 443.498 4.545 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)c1C 231424090 ILMCSMAQXDMNCW-UHFFFAOYSA-N 427.397 4.738 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1 257237458 HGOFCZLYRYZGCI-QFIPXVFZSA-N 432.564 4.750 0 40 IJAB O=C(N1CCC[C@H](Cc2nccn3cccc23)CC1)C1(Cc2ccccc2)CCOCC1 257277918 OAASIMGFKUSUDT-QFIPXVFZSA-N 431.580 4.545 0 40 IJAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1cccc(F)c1Oc1cccc(F)c1 257314888 UYZPAGJJGZWYIR-UHFFFAOYSA-N 437.851 4.838 0 40 IJAB Cc1cccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c1C 260943016 SSXZPXZOLMPOOY-HXUWFJFHSA-N 442.625 4.606 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)N1CCCCC1 408564066 XJWDUMKZZMJWDO-UHFFFAOYSA-N 428.341 4.812 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br 409244245 AABSKPHSGKUOSL-CRRKTRLDSA-N 429.314 4.719 0 40 IJAB Cc1nc(CC(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)cs1 643567659 OLCJIJCWTTYIKO-PKTZIBPZSA-N 440.657 4.718 0 40 IJAB Cc1ccccc1CN1CC[C@H](c2nc(C)c(CC(=O)Nc3ccccc3F)c(C)n2)C1 1848351795 HAVBWVOWQGUPGR-NRFANRHFSA-N 432.543 4.712 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccc(F)cc3)cc2c1 1327651 STYBKZKWAVMSBY-UHFFFAOYSA-N 435.455 4.893 0 40 IJAB C[C@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 1840705 PSCGFZKDBAPWLN-XLQGDHTPSA-N 445.563 4.529 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccccn2)cc1 2356719 AVRYEGMFPQQZMH-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1Cc1ccco1 2404003 HGXHYNZWJJETEE-IBGZPJMESA-N 436.261 4.894 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1 2633454 RHYDVGLOYUPNIR-QHCPKHFHSA-N 434.492 4.688 0 40 IJAB O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(COc2ccc3c(c2)CCC3)o1 2795714 IGWBJWXEHNSITC-UHFFFAOYSA-N 431.467 4.984 0 40 IJAB CC(=O)c1sc(NC(=O)c2ccc(I)cc2)nc1-c1ccccc1 3236307 JJAZDOZZRGOXEV-UHFFFAOYSA-N 448.285 4.870 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(Br)cc1Cl 3344164 IYTZSNXATGNWQS-UHFFFAOYSA-N 434.721 4.923 0 40 IJAB CCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@](CC)(C1CCCCC1)Cc1ccccc1-2 5093105 GWJQEGOXVQKVGA-DEOSSOPVSA-N 426.582 4.876 0 40 IJAB CC(C)CC(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 8673671 RVIHZKAWQTYHHH-UHFFFAOYSA-N 425.579 4.962 0 40 IJAB Cc1sc2ncn(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c2c1-c1ccccc1 8861150 XMXNOIZHPVQMFL-HXUWFJFHSA-N 429.545 4.627 0 40 IJAB COc1ccccc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 8900430 QPKUJJJRYBAIRU-UHFFFAOYSA-N 446.528 4.830 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(-c3ccccc3F)o2)C1=O 9217229 GTZIGCBUOGLQAE-KRWDZBQOSA-N 445.903 4.843 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)[C@H](C)Oc3ccccc3)C3CCCCC3)n2)cc1 9355740 VJIHKOHXJDCUMM-SFHVURJKSA-N 435.524 4.874 0 40 IJAB COc1ccc(C)c2sc(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)nc12 9381990 CDUQCAWONRTKDJ-UHFFFAOYSA-N 440.594 4.867 0 40 IJAB Cc1ccc(-c2csc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1 9414727 NSZIPSHGCCNBIY-UHFFFAOYSA-N 427.570 4.699 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1F)Nc1ccccc1C(F)(F)F 9461756 YBHKVDIEOWWECZ-UHFFFAOYSA-N 438.352 4.858 0 40 IJAB COc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)c2c1 9496241 CUXWXRQPZHAGQT-HNNXBMFYSA-N 439.471 4.882 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 9664029 XKGMRJNDFUYLOY-UHFFFAOYSA-N 437.496 4.947 0 40 IJAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 9886179 BPWSNHTYCUTIMT-OQLLNIDSSA-N 436.533 4.765 0 40 IJAB Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5o4)cc(=O)[nH]3)nc2c1 9938987 XXODWKRJVHOHNL-UHFFFAOYSA-N 430.493 4.507 0 40 IJAB COc1cccc(-c2nc(C(=O)Nc3ccc(Br)cc3F)cs2)c1OC 12779766 JMERIHXYKYHKFI-UHFFFAOYSA-N 437.290 4.981 0 40 IJAB CN(C(=O)CSc1nnc(-c2cccs2)n1C)C(c1ccccc1)c1ccccc1 12852517 FTFLZHBHMFCTRG-UHFFFAOYSA-N 434.590 4.884 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1F 12870028 JISPWFAOKHLGPA-IBGZPJMESA-N 444.507 4.509 0 40 IJAB O=S(=O)(NC[C@@H](Nc1ccc(F)c(F)c1)c1ccccc1)c1ccc(Cl)s1 13131878 NALKSBJIICUNRW-MRXNPFEDSA-N 428.913 4.811 0 40 IJAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)on1 13150013 WKWXVKYIMXWTHY-UHFFFAOYSA-N 437.525 4.603 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 13842801 BTHHVOMDGJYYHI-GOSISDBHSA-N 438.597 4.970 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)cc1C 13980914 ANBUXMYBKMHNSU-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 14164275 PBUVCKYENHDKKZ-UHFFFAOYSA-N 431.521 4.695 0 40 IJAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)N1CCC(Cc2ccccc2)CC1 14241944 KKWQDTHONHSJAJ-SFHVURJKSA-N 447.608 4.637 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(-c2ccc(Cl)cc2)o1 15367489 PSTCAVMJLGHAEM-INIZCTEOSA-N 437.927 4.796 0 40 IJAB O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2Cl)cc1 15756959 LCJJGSFCJYXIOK-UHFFFAOYSA-N 431.897 4.950 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)c(F)c1F 17095250 UTFGZLKNGRSIIP-UHFFFAOYSA-N 427.206 4.685 0 40 IJAB O=C(Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1)c1ccco1 18019519 DAKPIZJBMHTCKD-UHFFFAOYSA-N 432.255 4.749 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cc(C5CC5)n[nH]4)C3)noc2n1 19452050 YIYYLAPRTLVITP-ZDUSSCGKSA-N 447.461 4.985 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4ccc(COC)cc4)CC3)noc2n1 19522081 VIYLVBTUZLMDBH-UHFFFAOYSA-N 447.457 4.970 0 40 IJAB COc1ccccc1-c1cccc(C(=O)NCCn2cc(-c3ccncc3)c(C3CC3)n2)c1 19571699 JRJRXFJRNCXBMD-UHFFFAOYSA-N 438.531 4.928 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)CCc2ccccc2)C1 19591442 GHQRIRXYNUAUDT-MUUNZHRXSA-N 444.550 4.633 0 40 IJAB CCCc1nnc2sc(-c3cccc(NC(=O)COc4ccc(C(C)C)cc4)c3)nn12 20609691 OQKXFWXXSQHBAD-UHFFFAOYSA-N 435.553 4.946 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 22400887 TUBRWNZWNWJDQV-KRWDZBQOSA-N 446.569 4.577 0 40 IJAB C[C@H]1Oc2ccccc2N(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)C1=O 23126529 TVLQSBALLVOPRI-QGZVFWFLSA-N 427.460 4.630 0 40 IJAB O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 32837268 BMQTZKXKEHAPGN-NRFANRHFSA-N 438.430 4.607 0 40 IJAB O=S(=O)(Nc1ccc(Cl)c2cccnc12)c1c(F)cc(F)cc1Br 32906761 DOGRFKZCKVDRBH-UHFFFAOYSA-N 433.661 4.730 0 40 IJAB CC(C)Cn1c(SCCOc2ccc(F)cc2)nc2c(sc3ncccc32)c1=O 48989010 WZTJGKAIJWPGBT-UHFFFAOYSA-N 429.542 4.972 0 40 IJAB Cc1ccc2c(c1)[C@@]1(Nc3ccccc3C(=O)N1c1ccc(Br)cc1)C(=O)N2 49947079 LNKYGKCSHNPMIE-QFIPXVFZSA-N 434.293 4.635 0 40 IJAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)c3ccc(C(C)C)cc3)c2=O)cc1 57486222 ONHNUDIPWGGDLN-UHFFFAOYSA-N 432.545 4.588 0 40 IJAB CC1CCN(C(=O)[C@H](NC(=O)Nc2ccccc2Br)c2ccccc2)CC1 58363086 OSKMBXLIHRVPQN-LJQANCHMSA-N 430.346 4.570 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2ccccc2)cc1 59444130 ZGLDCJFOZKTFIX-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2cccc(NC(C)=O)c2)cc1 61719896 PYOHPQMIRYVLQG-UHFFFAOYSA-N 432.505 4.820 0 40 IJAB Clc1ccc(N2CCN(c3nc4c(-c5ccccc5)nnn4c4ccccc34)CC2)cc1 67263352 LOTJQJCQQAXUTH-UHFFFAOYSA-N 440.938 4.925 0 40 IJAB O=C(CCn1ccc2ccc(OCc3ccccc3)cc21)Nc1nnc([C@@H]2CCCO2)s1 71285703 BYXLGWHAKCYKKO-NRFANRHFSA-N 448.548 4.952 0 40 IJAB CC1(C)N=C(c2ccc(F)cc2)C(=O)N1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 71769016 RQIXXOXFLVOZME-UHFFFAOYSA-N 441.812 4.504 0 40 IJAB CCOC(=O)c1sc2ncnc(N[C@@H](CC(=O)OC(C)C)c3ccccc3)c2c1C 72307597 RNCVALBBVAJARA-INIZCTEOSA-N 427.526 4.671 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(N3CCCCC3)ncc2-c2cccnc2)C1 72338466 JRGHXVAYVDLXKU-OAQYLSRUSA-N 445.542 4.688 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(OC)c(OC)c1)[C@@H]3c1cccnc1 72342003 BQUSYSDGCGSRFJ-AREMUKBSSA-N 429.520 4.736 0 40 IJAB CCCN1CCN([C@H](C)CCCN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)C2CC2)CC1 78950819 IUQMNWSVELATIE-LJQANCHMSA-N 445.051 4.551 0 40 IJAB Cc1ccc(-n2nc3c4cc(C(=O)NCc5ccccc5Cl)ccc4[nH]cc-3c2=O)cc1 101281919 JSLKFXSWJUZNQF-UHFFFAOYSA-N 442.906 4.710 0 40 IJAB CCN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)c1oc(C(C)(C)C)cc1C)c1ccccc1O2 105698787 NTZRGWVGOPITLC-NIYFSFCBSA-N 438.568 4.910 0 40 IJAB O=S(=O)(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)c1ccc(F)cc1 206892247 GSUGXKFOCNPKKR-UHFFFAOYSA-N 426.498 4.889 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223918261 RDYBKPILIVAHQD-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3cc(C)ccc3C)c2)c1 224141793 DKOIQELBJZOZOJ-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 224198719 ZCJHBHCJBBLJEH-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 224239718 CCDQOZLFIAWASD-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224269856 SOSSZZQLQSOTBY-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224975784 BCPNRYJQXIQUKF-MSOLQXFVSA-N 433.017 4.905 0 40 IJAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225587652 VBMVICGOWGXHBJ-QHCPKHFHSA-N 430.951 4.894 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCC[C@H]1c1ccnc(-c2ccccn2)n1 257248511 JDYXMZFVKSYCBI-DEOSSOPVSA-N 427.552 4.502 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)N[C@H](CC)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 260592397 VUDSLNGENPMAJV-DHIUTWEWSA-N 446.613 4.514 0 40 IJAB CCn1c(S/C(=C\c2ccc(OC)c(O)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634643 TVMHVYPYSQRWRW-BOPFTXTBSA-N 431.901 4.550 0 40 IJAB O=C(C(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1c(-c2ccccc2)cc2ccccn12 408636545 RYPFSTWUXVOSRQ-FMIVXFBMSA-N 449.554 4.647 0 40 IJAB COc1ccc(C2=N/C(=C/c3ccccc3OC(=O)/C=C/c3ccccc3)C(=O)O2)cc1 408841989 HOJKINFXKDNWFW-JWJKVXABSA-N 425.440 4.659 0 40 IJAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 409024260 IRMKHJZKNMHKIS-UHFFFAOYSA-N 427.548 4.635 0 40 IJAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 409157799 NNOXXXKSABOFIV-BXUJETTOSA-N 428.485 4.678 0 40 IJAB COC(=O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)ccc1Cl 409368906 SAYVYPFBYXYKLI-KLDKWKSESA-N 433.891 4.522 0 40 IJAB C[C@H](NC(=O)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1)C(=O)N1CCCC[C@H]1C 606694209 MISJWYBMTLHRGQ-GJYPPUQNSA-N 425.495 4.732 0 40 IJAB O=C(c1cccnc1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643589001 ONROYTIAIGQEIG-LOSJGSFVSA-N 426.564 4.573 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCCc2ccccc21 902415 FELBJNIRDQVKSK-UHFFFAOYSA-N 441.556 4.516 0 40 IJAB Cc1cc(C)c2cc(CN(C3CCCC3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 914579 LGIXJKIJDKYPOW-UHFFFAOYSA-N 444.984 4.932 0 40 IJAB COc1cccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 920018 XQCRLFUBUUQTGN-UHFFFAOYSA-N 444.560 4.639 0 40 IJAB C[C@H](O)c1cccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)c1 999403 NGFZCYZIFJLMFQ-CXMBCZLWSA-N 436.459 4.911 0 40 IJAB O=C(CCc1ccccc1)N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359826 ITZNZPKMOARUQX-UHFFFAOYSA-N 445.950 4.781 0 40 IJAB COC(=O)c1ccc(OC(=O)/C=C/c2ccc(OCc3ccccc3C)c(OC)c2)cc1 1912579 YMGNLGHCUSAWQF-OQLLNIDSSA-N 432.472 4.988 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CC(C)(C)OC2 2261405 DDNKMUWJBAXESG-UHFFFAOYSA-N 438.343 4.791 0 40 IJAB O=c1c2c(nc(SCCO)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 2430709 OQBUZTJEIVJGJB-UHFFFAOYSA-N 432.589 4.801 0 40 IJAB biogenic Cc1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)cc1 2722232 NURBQZZZBRBHSQ-UHFFFAOYSA-N 436.508 4.550 0 40 IJAB CCCN(CC(=O)Nc1ccc2ccccc2c1)CC(=O)Nc1ccc(F)c(F)c1F 3584871 XHNYYSRLCNVOND-UHFFFAOYSA-N 429.442 4.546 0 40 IJAB CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(Br)cc1 4786915 CBXDYSKHIAMELZ-HXUWFJFHSA-N 439.357 4.956 0 40 IJAB CCN(CC)CCNc1ncnc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 4889403 BTXWRPJIAZWJSV-UHFFFAOYSA-N 427.618 4.968 0 40 IJAB COc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccc(-c3ccccc3)cc2)cc1 7060080 WAYYSPHIYJNSDP-QHCPKHFHSA-N 440.421 4.972 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 8645436 CNMLDRZSMUDXNH-AREMUKBSSA-N 429.520 4.677 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)[C@](C)(CC)Cc1ccccc1-2 8769712 VXMACXNDRZMLNQ-RUZDIDTESA-N 433.577 4.885 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1 8812530 LPSHPBKLMRPEIH-UHFFFAOYSA-N 439.537 4.942 0 40 IJAB CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 8836445 VCUXFEWUOLLNIT-UHFFFAOYSA-N 426.523 4.634 0 40 IJAB COc1cc(CSc2nc(CC(=O)N[C@@H](C)c3ccccc3)cs2)cc(OC)c1 8853653 PWCOASMRDFCQPN-HNNXBMFYSA-N 428.579 4.873 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c(Cl)c1 9011062 GUAUKTOANHQXKJ-UHFFFAOYSA-N 439.924 4.730 0 40 IJAB CN(C)c1ccc([C@@H](CNC(=O)COc2cccc(F)c2)c2c[nH]c3ccccc23)cc1 9127580 MZOFXPDRDWUBLC-HSZRJFAPSA-N 431.511 4.700 0 40 IJAB COc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 9273300 NPXZPMKLBWWHMD-UHFFFAOYSA-N 428.540 4.575 0 40 IJAB COc1ccc(/C=C\C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)cc1OC 9391604 PWQQTPPZIXYVFH-CLFYSBASSA-N 441.940 4.942 0 40 IJAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)c1C 9419777 HOESPTUKTGIQDK-UHFFFAOYSA-N 445.884 4.744 0 40 IJAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 9422196 LQKZKLFCIIATAJ-JAGQFSKZSA-N 448.950 4.597 0 40 IJAB COCCNC(=O)c1c(NC(=O)Cc2coc3cc(C)cc(C)c23)sc2c1CCCC2 9430872 GHIUFGKSYUEOPR-UHFFFAOYSA-N 440.565 4.547 0 40 IJAB CC[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1Cc1ccccc1)N(C)C 9465723 UDPMPOVSOJTZEY-JOCHJYFZSA-N 449.624 4.559 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1 9526072 ZTKOTTCJLTVGNJ-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)n1nc(-c2cccs2)nc1NCc1cccs1 9667675 NTMOLQYLHGJRHX-UHFFFAOYSA-N 436.971 4.571 0 40 IJAB CN(C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)[C@@H]1CCCc2ccccc21 9727303 CNZJBRBDDVJNOD-OAQYLSRUSA-N 429.545 4.661 0 40 IJAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1nn(-c2ccccc2)c(=O)c2ccccc12 9780547 HLOKIDLXADKADA-UHFFFAOYSA-N 439.471 4.680 0 40 IJAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 10220646 ZXRFAPLRYBQEIP-UHFFFAOYSA-N 427.353 4.809 0 40 IJAB Cc1nc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)sc1C 10413785 GYDGIRUOKZAVRT-UHFFFAOYSA-N 439.566 4.699 0 40 IJAB O=C(Nc1nnc(SCc2ccccc2)s1)C1=C(c2ccccc2)SCCO1 12388954 IYROCIFIMRXIAK-UHFFFAOYSA-N 427.576 4.901 0 40 IJAB COC(=O)c1cc(Br)ccc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 12549231 BGISWNNWTDFZJH-UHFFFAOYSA-N 426.694 4.685 0 40 IJAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(Cl)cc2Cl)cc1 12742908 UMZMGFOBNUDSML-UHFFFAOYSA-N 437.352 4.630 0 40 IJAB Cc1sc(NC(=O)c2ccc(CN3CCOCC3)cc2)nc1-c1ccc(Cl)cc1 12776188 DBHHRBHHVMDOPI-UHFFFAOYSA-N 427.957 4.856 0 40 IJAB CCN(CC)C(=O)[C@@H](OC(=O)c1sc2cccc(F)c2c1COC)c1ccccc1 12786536 OEVOZONUSABWEU-FQEVSTJZSA-N 429.513 4.953 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 12867836 GVVZIDYHXMRMCO-UHFFFAOYSA-N 440.897 4.521 0 40 IJAB C[C@@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)Nc1cccnc1Cl 12911600 QGYZHBXREXDJIJ-CYBMUJFWSA-N 434.945 4.626 0 40 IJAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1 12998788 LQMAAQWXTMENDD-HXUWFJFHSA-N 428.891 4.542 0 40 IJAB C[C@@H](NC(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc2c(c1)CCCC2 13112211 USQAHHWUTJFXTE-QGZVFWFLSA-N 443.576 4.664 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(OC)c1 13165050 JMCVPWPDKIXZEF-HSZRJFAPSA-N 436.508 4.865 0 40 IJAB CC(C)c1ccc(/C=C/C(=O)Nc2cc(-c3ccccc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 13692337 WLBRVJZWQHPRFI-KCQSEKJDSA-N 449.576 4.685 0 40 IJAB COc1cc(CNCc2ccccn2)cc(Br)c1OCc1ccc(F)cc1 16195542 KCEFCSYAFSTFHZ-UHFFFAOYSA-N 431.305 4.861 0 40 IJAB COC(=O)c1ccc(Cn2nc(-c3cccc(OC)c3)c(C)c2-c2cccc(OC)c2)o1 17097922 JPZCPKSPBZTMOE-UHFFFAOYSA-N 432.476 4.971 0 40 IJAB O=C(Cn1cc(SCc2cccc(C(F)(F)F)c2)c2ccccc21)N1CCOCC1 17200920 RORKULCAXDFEMO-UHFFFAOYSA-N 434.483 4.811 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccccc3C)C2)c2ccccc12 17964115 HWQNEVZEKISUPY-VQTJNVASSA-N 430.548 4.886 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c(C3CCN(C(=O)CCCn4ccnc4)CC3)noc2n1 19452123 CRQJSWGQTAEJEM-UHFFFAOYSA-N 449.477 4.748 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c(C3CCN(C(=O)CCc4ccno4)CC3)noc2n1 19452129 YVLJFAVYFLBSDW-UHFFFAOYSA-N 436.434 4.692 0 40 IJAB COCC(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(-c3ccc(F)cc3)cc2)C1 19592993 ARSCLKAEHBOKHS-HOFKKMOUSA-N 447.554 4.604 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2cnc(C(C)C)nc2)CCO1 19697596 LYGASQUJDBPIJW-IBGZPJMESA-N 438.597 4.526 0 40 IJAB COc1ccc(NC(=O)c2cnc(C)nc2CC2CCN(Cc3ccccc3)CC2)cc1 19756743 DKIJEQKBLZDVTF-UHFFFAOYSA-N 430.552 4.501 0 40 IJAB CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccc2c(c1)OCCCO2 21723320 ZCSMGIXKPBGBCM-UHFFFAOYSA-N 434.521 4.583 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C)c(C)c1 22279525 UWSKTPDJICIAEM-XMMPIXPASA-N 436.577 4.766 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 22342742 KSOCLHXSMVLNEC-IBGZPJMESA-N 443.396 4.644 0 40 IJAB CNC(=O)c1cccc(NC(=O)c2ccccc2OCc2ccccc2Br)c1 24039825 OSJPWHCASVBYNM-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1 28208565 JQCIXWXOOIVXPL-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB CCOc1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCCC2)cc1OCC 28305474 IIPXRAOZJIRUOX-UHFFFAOYSA-N 436.556 4.572 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(CCOc2c(Cl)cccc2Cl)CC1 32888417 GTNMYOUOVDRIPZ-UHFFFAOYSA-N 436.335 4.738 0 40 IJAB CCCc1ccc([C@H](NC(=O)COc2ccc3c(c2)CCC(=O)N3)c2cccs2)cc1 32906592 UKVKAWSRWUJPNX-VWLOTQADSA-N 434.561 4.870 0 40 IJAB COc1cc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(C)C 39757628 ZAGHHORQCQZFRK-UHFFFAOYSA-N 430.976 4.664 0 40 IJAB CC(C)C[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccccc1 44886457 DPDPABBTFPTVGM-QGZVFWFLSA-N 443.396 4.663 0 40 IJAB COc1cc(OC)c(OC)cc1CNC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 57747995 VZDKSOGGBJIURK-WANOEJIPSA-N 435.564 4.867 0 40 IJAB CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 58171852 RSHKBCKBQYZQDO-BSRJHKFKSA-N 436.577 4.826 0 40 IJAB C[C@@H](NC(=O)CN1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1)c1ccccc1Cl 58209310 QEBBOZLXHQHKGB-WBVHZDCISA-N 442.922 4.586 0 40 IJAB COc1c(Br)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1Br 59484427 GQICOIJNDAEBCL-NTEUORMPSA-N 437.087 4.565 0 40 IJAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCc2nc(-c3cccc(F)c3)sc2C1 72392016 VESRIXITGSEGNJ-HXUWFJFHSA-N 438.524 4.706 0 40 IJAB CCOc1cc(/C=C2/N=C(SCC)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O 97653915 AVYUQFJSRJGAOZ-LFIBNONCSA-N 434.464 4.889 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc(C)cc1C 220556166 VDLNLSSZVFEQAY-FGZHOGPDSA-N 430.614 4.732 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 222886828 BTXOCICOLJJYIU-XMMPIXPASA-N 440.584 4.529 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 223130605 KEBIEPZYAKIDGZ-NRFANRHFSA-N 432.564 4.861 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223725544 PZLIFKPPOMDHCJ-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)cc2)cc1 223987169 CHWXEZWYIBZPPV-SFHVURJKSA-N 438.549 4.604 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)c1 224084578 HFERWJWOFJTPMQ-GOSISDBHSA-N 430.589 4.699 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224304364 PEQDAUOBBRUNCM-IBGZPJMESA-N 436.527 4.547 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224393310 JKAGVSMIAWKRNW-IBGZPJMESA-N 425.331 4.619 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 224862283 SKIFGZHKCCZFSG-YADHBBJMSA-N 447.951 4.803 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224975747 BCPNRYJQXIQUKF-ZWKOTPCHSA-N 433.017 4.905 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1C 225153851 QGGNOQZHLHALLP-DHIUTWEWSA-N 433.581 4.563 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 225639201 VYRPLKLRGQDHNC-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3cnccc23)C1)C1(c2cccc(F)c2)CCCC1 257296882 REUPLCQQSNYLJL-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)c1ccccc1 408551323 KCSDXVSQVKLXEV-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3OC)c(Cl)c2)cc1 408557938 QULIMAQXMJYATO-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 408561736 KQKKUZRECLFPGR-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(C)C)cc1OC 408595232 LMGVDPWXPUVDOB-UHFFFAOYSA-N 437.359 4.717 0 40 IJAB O=C(Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408597598 VKRLSLJRXKZSTP-IBGZPJMESA-N 449.359 4.522 0 40 IJAB CCOc1cc(/C=C2/SC(=O)NC2=O)c(Br)cc1OCc1ccccc1 408850482 ATTPJVAVHXXWNQ-RQZCQDPDSA-N 434.311 4.751 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409241179 JGMAULCLUJVTRT-LICLKQGHSA-N 435.307 4.884 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C)c1 409411040 SQZRQQCSMHZFFP-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB Cc1ccc(-c2nnc(-c3cnccn3)o2)cc1OCc1csc(Br)c1 1118415173 HTAIYTRLKPGCII-UHFFFAOYSA-N 429.299 4.905 0 40 IJAB COCCn1cc2c3c(cccc31)N=C1CN(C(C)=O)C(O)=C1[C@H]2c1ccc(Cl)cc1 1547208513 LETABPUKEHEFIN-NRFANRHFSA-N 435.911 4.791 0 40 IJAB CCc1ccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 928178 JXSONAILBFBHIV-JOCHJYFZSA-N 435.593 4.777 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2Cl)n2nc(-c3ccccc3)nc2N1 949705 XIIFFPVJZXFAJO-OAQYLSRUSA-N 442.910 4.921 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1 959921 MBUJHODALBGKKM-UHFFFAOYSA-N 445.906 4.679 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1cccc(F)c1 1365877 ZPWONAKYMODWDP-KRWDZBQOSA-N 428.451 4.973 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)cc1 1370834 QQZPKVYHNUVLQW-UHFFFAOYSA-N 449.967 4.678 0 40 IJAB O=C(CSCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)N1CCCCCC1 2639039 MLIJSFBOAWDQJG-UHFFFAOYSA-N 448.013 4.941 0 40 IJAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(OC(F)F)cc1 3314483 OEZAKXRITSXNRK-UHFFFAOYSA-N 438.386 4.892 0 40 IJAB COc1cccc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccs3)CC2)c1 3353732 GHSYRNSIBWVKEB-UHFFFAOYSA-N 444.560 4.572 0 40 IJAB COCc1oc2c(cc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)c1C(=O)OC 3368411 JUDXMKLYABBVEJ-UHFFFAOYSA-N 439.489 4.628 0 40 IJAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)c1cccc(C)c1 8781765 JANYRMBCKKKXOH-UHFFFAOYSA-N 440.546 4.826 0 40 IJAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccc5)CC4)c(C)c3cc2c1C 8791665 LZSSTTOMFRSHBW-UHFFFAOYSA-N 444.531 4.746 0 40 IJAB biogenic O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 8825098 LQGLWQGNRTULNZ-HXUWFJFHSA-N 429.501 4.615 0 40 IJAB Cc1c(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc2n1Cc1ccccc1F 9187286 POLMKLCXIAOWNR-OYKKKHCWSA-N 439.515 4.907 0 40 IJAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)C1 9219402 BVBISGGNKNNRDQ-HOTGVXAUSA-N 441.984 4.636 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc2c1CCCCC2 9414640 KWXIPPOGZFLCKT-UHFFFAOYSA-N 441.578 4.868 0 40 IJAB CC(C)Oc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1 9458260 JDBREJHLOBKRDF-UHFFFAOYSA-N 429.343 4.853 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c1 9508766 HYSMEAWRZIBPGV-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N2 9569600 DTEWWOHODGGSKI-SFHVURJKSA-N 427.570 4.790 0 40 IJAB O=c1c2cc(Br)ccc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccccc1 9938701 KINPUSMDGGQHNN-UHFFFAOYSA-N 441.712 4.617 0 40 IJAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1Cc1coc(-c2cccs2)n1 9949082 DMNTVHGJKXVNEC-UHFFFAOYSA-N 443.528 4.679 0 40 IJAB COc1ccc(F)cc1C(=O)COC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12 10889492 XZCNSGSKERLUME-UHFFFAOYSA-N 438.411 4.595 0 40 IJAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1c[nH]c2ccc(Cl)cc12 12296704 JYSUTYWYSCPKFX-UHFFFAOYSA-N 438.911 4.536 0 40 IJAB biogenic Nc1c(C(=O)Nc2ccccc2)c2ccccn2c1C(=O)c1ccc(Br)cc1 12341988 ZTEGIFOIOUGUKX-UHFFFAOYSA-N 434.293 4.767 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)cs2)cc1 13012224 MAFGFTRULRPBMZ-UHFFFAOYSA-N 441.578 4.726 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13145594 JETSSBRJXDGOSR-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB COc1cc(/C=C/C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc(OC)c1OC 13164233 BYHKDARPIHTXJA-GTCGAKFVSA-N 435.545 4.961 0 40 IJAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13501138 GSZVNYMPOOYQOX-HSZRJFAPSA-N 434.588 4.834 0 40 IJAB O[C@@]1(C(F)F)CC(c2ccccc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 13642925 NXGNWPZRDOXDLU-GOSISDBHSA-N 440.397 4.792 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714992 TVKOMHXHRPJSQU-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13806442 KRABEFAWQGNOTJ-NJDAHSKKSA-N 440.833 4.669 0 40 IJAB CCCCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc2c1=O 14093134 FZSZDGROEHVULX-HZPDHXFCSA-N 427.545 4.694 0 40 IJAB O=C(CCC(=O)c1ccc2ccccc2c1)Nc1ccc2nc(N3CCOCC3)sc2c1 14184630 ZGBBDTWNCDXQLC-UHFFFAOYSA-N 445.544 4.888 0 40 IJAB COc1ccccc1N(Cc1cc(-c2ccccc2)on1)S(=O)(=O)c1cccs1 15552545 FNSPBFHGSRELFL-UHFFFAOYSA-N 426.519 4.807 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1 15880688 KFJWFLDGMFNYMW-CYBMUJFWSA-N 426.929 4.961 0 40 IJAB Fc1ccccc1NC(=S)NCc1ccc(CNC(=S)Nc2ccccc2F)cc1 16238009 RQMOFKAHMFJEFF-UHFFFAOYSA-N 442.560 4.938 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@]12C(c1ccccc1)[C@@]21C(=O)N(c2ccccc2)N=C1C 16607511 RWXPGIAXJOEUPA-NVCFSDIOSA-N 434.499 4.602 0 40 IJAB CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18117018 GIVHQZBGYVLNFQ-ZLNRFVROSA-N 448.906 4.790 0 40 IJAB CC(=O)Nc1ccc([C@@H]2CN(Cc3ccc(Cl)c(Cl)c3)C[C@]23CCCC(=O)N3)cc1 19022624 DPOBVECWBZMJJU-WMZHIEFXSA-N 446.378 4.590 0 40 IJAB COc1ccccc1CN1CCC([C@H](NC(=O)c2ccccc2C)c2ccccn2)CC1 19236877 YQRBOCRLDVCOFT-SANMLTNESA-N 429.564 4.782 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(=O)NC(C)C)CCN(Cc3ccccn3)C2)cc1 19449556 SAJBMDQPOOVXOI-MUUNZHRXSA-N 443.591 4.717 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc5ccccc5o4)C3)cc2n1 19522386 SEVNMSGMZSNBJA-AWEZNQCLSA-N 428.414 4.686 0 40 IJAB COc1ccc(CN(Cc2[nH]c3ccc(F)cc3c2C)C[C@@H]2CCCO2)c(OC)c1OC 19565422 GUEHJZSSWCASIZ-IBGZPJMESA-N 442.531 4.822 0 40 IJAB COc1ccc(C(=O)Nc2nc(-c3cn(C)nc3-c3ccc(F)cc3)cs2)c(OC)c1 19697062 NJVRZELISYNILM-UHFFFAOYSA-N 438.484 4.619 0 40 IJAB COc1c(C)cccc1CN1CC[C@@](Cc2cc(C3CCCCC3)no2)(C(=O)N(C)C)C1 19739239 RYTKHLJGMNEMON-SANMLTNESA-N 439.600 4.562 0 40 IJAB CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CCc1ccc(OC)c(OC)c1)C3 19882535 BFRRPTZLPNYZIT-UHFFFAOYSA-N 443.927 4.811 0 40 IJAB biogenic COc1cccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)oc12 19887880 RQQBZNVKKMJILL-UHFFFAOYSA-N 426.516 4.989 0 40 IJAB Cc1[nH]n(-c2ccccc2)c(=O)c1C(NCCc1ccccc1)(C(F)(F)F)C(F)(F)F 20266351 QURMFBVPLDVQRM-UHFFFAOYSA-N 443.391 4.626 0 40 IJAB CN(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)Cc1nc2ccccc2c(=O)[nH]1 24991199 IFDSUGLGBQPXKC-UHFFFAOYSA-N 430.455 4.697 0 40 IJAB NC(=O)N[C@H](CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)c1ccccc1Cl 30135268 TXIKNVXNOPNMSF-XLIONFOSSA-N 431.920 4.546 0 40 IJAB Cc1ccc(NC(=O)COc2cccc(-c3noc(COc4ccc(C)cc4)n3)c2)cc1 33327462 GTJIXIFEMQZXMV-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB CCOC(=O)c1cc2cc(NC(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)ccc2s1 40082378 GSHSQJXRXXCGAU-FQEVSTJZSA-N 434.517 4.981 0 40 IJAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(Cl)c5)CC4)nc23)c1 48989991 XZLDSPOKFQUIPC-UHFFFAOYSA-N 436.968 4.940 0 40 IJAB Cc1csc(Sc2c(Cl)cccc2NC(=O)C2CCN(c3ncccn3)CC2)n1 58104861 DPUYCCQWNVPVIN-UHFFFAOYSA-N 446.001 4.901 0 40 IJAB S=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1ccc2nccnc2c1 58268811 BYFWVZMJLNJJRJ-RUZDIDTESA-N 437.572 4.898 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1csc(-c2ncccn2)n1 71938268 JWIUKFHXVPYCQT-UHFFFAOYSA-N 433.459 4.862 0 40 IJAB CC1=C[C@@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nc2ccncc2[nH]1 72320944 FRWYBAKHDCDQMT-ONTIZHBOSA-N 432.568 4.550 0 40 IJAB biogenic,in-vitro Cc1cc(-c2cc(=O)n([C@H](C)C(=O)Nc3ccccc3F)nc2-c2ccc(C)s2)on1 72337724 FVIIVALCNLUNFG-CQSZACIVSA-N 438.484 4.582 0 40 IJAB C[C@@H]1[C@@H](NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)CCC[C@H]1C 102392161 PYIVBMXBCPYKRF-GJYPPUQNSA-N 439.556 4.558 0 40 IJAB CCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1 102518650 ALUAXSDSKNJEDY-PTRHGPIFSA-N 429.516 4.905 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 219096439 AQOWNIJUACZXMC-XMSQKQJNSA-N 430.614 4.715 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc2ccccc12 222669920 CYSRFAPKRAFOIZ-HNNXBMFYSA-N 445.346 4.689 0 40 IJAB Cc1cccc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223129808 ZNUZDJMRNWWVSY-FQEVSTJZSA-N 426.626 4.603 0 40 IJAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 223645326 WZLLUEDTBXOCSC-UHFFFAOYSA-N 449.912 4.959 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223902322 XRCGEGURWUQBGW-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2Cl)c1 224234358 HTJLPQQRBPEBAR-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 224270718 FWABIJYXURSWIL-NRFANRHFSA-N 449.016 4.525 0 40 IJAB Cc1ccccc1N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 224285484 MSBZCPJVCISCGS-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3ccccc3F)c2)cc1 224350115 WMSLKDMYEOAYEQ-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 224515989 UJSFJRVUNWQJBD-KRWDZBQOSA-N 435.395 4.768 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224767745 NQEAMEQLCLUGEW-AREMUKBSSA-N 428.576 4.702 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1cccc(Cl)c1Cl)S(C)(=O)=O 224900417 LUTYBHZDTYLQID-UHFFFAOYSA-N 437.433 4.871 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 225089209 YEJZVSSGOGKMEO-SFTDATJTSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 225095069 OHEIVIQOUDRKNJ-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225492948 WBPTYQRAJGXDNL-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NC3CCCCC3)n2)CC1 226008257 TVQHZDXIPDGELR-UHFFFAOYSA-N 430.666 4.568 0 40 IJAB CCC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(S(C)(=O)=O)cc2)C1 257251566 JRGVVEFLQGISNM-URVUXULASA-N 435.973 4.621 0 40 IJAB O=C(O)CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 408610663 RCSNRSHDZCUBFP-RUZDIDTESA-N 446.522 4.857 0 40 IJAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 409003857 LJRPUPBKEGIMLT-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 409177986 FMCAEDZKNSZORP-VGOFMYFVSA-N 442.924 4.801 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c(C)c1 409180865 SVTUVTAEDWGVHA-LICLKQGHSA-N 445.338 4.741 0 40 IJAB O=C(Nc1cccc(CNC(=O)C2c3ccccc3Oc3ccccc32)c1)c1ccccn1 515669317 VKQLVIJYBWYLMN-UHFFFAOYSA-N 435.483 4.888 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3[C@@H](C)Cc4cc(F)ccc4[C@@H]3C)o2)cc1 538795303 UGRDEOJNPVRMGZ-KBPBESRZSA-N 427.501 4.511 0 40 IJAB Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 575628212 CVWYNFXIKYHXNE-UHFFFAOYSA-N 448.013 4.814 0 40 IJAB Cn1ccnc1[C@H](CC(=O)N[C@@H](c1ccccc1)c1ccc2c(c1)CCCO2)C(F)(F)F 579337040 YWXLINFSBMLISU-UGKGYDQZSA-N 443.469 4.687 0 40 IJAB O=C(C[C@H]1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21)NC1CC1 2055803832 YLCSRWKGOLYULI-SFHVURJKSA-N 438.955 4.550 0 40 IJAB Cc1ccc(/N=c2\oc3c(Br)cc(Br)cc3cc2C(N)=O)cc1 984948 PLYVZVXZIMPQBS-FXBPSFAMSA-N 436.103 4.598 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2250818 OPIFFYDAEPHBBN-DNQXCXABSA-N 426.451 4.639 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)NC1CCCC1 2647005 ORLLJAPQGIOUSF-UHFFFAOYSA-N 430.936 4.878 0 40 IJAB CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc(C)c1-c1ccc(F)cc1 3272744 SNLOMESWQQGYRU-UHFFFAOYSA-N 444.509 4.600 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3)c2C)cc1 3448667 PCRCPKXGXQVPFK-JLVIMGNISA-N 431.536 4.749 0 40 IJAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1nnc(-c2ccc(Cl)cc2)o1 3448875 PKOUMJPZWQSOEH-UHFFFAOYSA-N 433.851 4.639 0 40 IJAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(-n4cccc4)cc3)c3ccccc32)cc1 4124732 SFPSRIDKKOSZBZ-MUUNZHRXSA-N 436.511 4.793 0 40 IJAB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1 5218752 IHCWICSXMPBRIK-OYDLWJJNSA-N 428.960 4.655 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 8645438 CNMLDRZSMUDXNH-SANMLTNESA-N 429.520 4.677 0 40 IJAB COc1ccc(-c2coc3cc(OCC(=O)N[C@H](C)CCc4ccco4)ccc3c2=O)cc1 8765215 TVMXZYPPVZXGGJ-QGZVFWFLSA-N 447.487 4.578 0 40 IJAB biogenic Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 8810675 MZIQTGODSNXHOX-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc(C(C)(C)C)c1O 9057913 XJRRHEQFQHPISA-UHFFFAOYSA-N 428.617 4.852 0 40 IJAB Cc1cccc(-c2noc(CNC(=O)COc3cc(Cl)c(Cl)cc3Cl)n2)c1 9095339 ARGPCPJDCJIZEI-UHFFFAOYSA-N 426.687 4.700 0 40 IJAB CCOc1cccc2c(C)nc(Nc3nc(C)c(Cc4ccccc4Cl)c(=O)[nH]3)nc12 9288025 DUYQJICSTJSHIK-UHFFFAOYSA-N 435.915 4.716 0 40 IJAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)Oc1ccccc1 9329017 QEXWUJJEVANQTF-ZFWWWQNUSA-N 431.587 4.631 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ccc(Cl)cc2)c1 9396785 DSUATJCSKHXIIN-UHFFFAOYSA-N 447.409 4.755 0 40 IJAB CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3ccccc3C)ccc21 9421760 UHTLKDYPFWJDJU-UHFFFAOYSA-N 447.564 4.773 0 40 IJAB COc1cc(-c2c(NC(=O)c3ccco3)sc3ccccc3c2=O)cc(OC)c1OC 9447122 WEYPNDDXQOVSTE-UHFFFAOYSA-N 437.473 4.800 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)c3cc(C)n(C)c3C)cccc2c1=O 9459486 NTSWPWYYBUKDKF-UHFFFAOYSA-N 429.472 4.763 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 9526220 XMTGPIJIGALMKA-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB COC[C@@H](C)n1c(C)cc(C(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1C 9663741 CIAMFWRWPSDSGN-QGZVFWFLSA-N 449.576 4.942 0 40 IJAB CCc1ccc([C@@H](NC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)c2cccs2)cc1 10447956 OVUNNWSTDVWPFY-MZNJEOGPSA-N 434.561 4.720 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1SCc1ccccc1 10690994 WOQYEGCTJYMOOG-UHFFFAOYSA-N 432.545 4.704 0 40 IJAB O=C(CN1C(=O)CSc2ccccc21)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 10695392 YRSYGKWAGFQQNO-HXUWFJFHSA-N 441.556 4.555 0 40 IJAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 12787332 JXFMKEGVSOUFNJ-UHFFFAOYSA-N 437.609 4.752 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870458 ZOVPTOKFXKEJMU-GOSISDBHSA-N 446.960 4.786 0 40 IJAB Cc1ccc(NC(=O)c2cc(C)n(C3CC3)c2C)cc1S(=O)(=O)Nc1ccccc1F 12978705 GEQSFNIWBRXPLP-UHFFFAOYSA-N 441.528 4.940 0 40 IJAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C1=O 13040919 RSUOIEBACRZDEH-JOCHJYFZSA-N 442.878 4.667 0 40 IJAB COc1ccc([C@H]2CC(O)=Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)cc1O 13552618 BGIDCMDJGYQRFC-GOSISDBHSA-N 441.491 4.784 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1C 13566140 DTTGIBCBSBWYSF-UHFFFAOYSA-N 437.927 4.765 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1nc(SCc2cccc(C)c2)ncc1Cl 13625500 WEIDILBRQAPFBE-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714269 HBNPJWRXWNPYQF-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)cc1Cl 14269654 HLQGIPJMZFKTTO-UHFFFAOYSA-N 443.750 4.555 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)COc2ccc(Br)cc2Cl)c1 14832635 FDFYIUXUEKKZCX-UHFFFAOYSA-N 439.737 4.602 0 40 IJAB CC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccccc3C)no2)cc1 15669946 OJOZJOIPHQUTNK-UHFFFAOYSA-N 427.460 4.932 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc12 16599093 KDTCHYINOBRULT-OAQYLSRUSA-N 436.556 4.626 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 16695656 VBYPLWXQCSEYKC-UHFFFAOYSA-N 442.441 4.829 0 40 IJAB O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2 17098114 PQKVJJPCDREGHA-HOTGVXAUSA-N 432.586 4.519 0 40 IJAB Cc1c(N2C(=O)[C@H](C)S[C@H]2c2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 17197795 XHYGQADZTOROSN-ZSEKCTLFSA-N 448.375 4.958 0 40 IJAB Cc1cc2c(cc1Cl)[C@H](O)CC1(CCN(C[C@H](O)c3ccc4c(c3)CCC4)CC1)O2 19125675 ZOZYMKYMRJACCR-PKTZIBPZSA-N 427.972 4.521 0 40 IJAB O=C(c1cccnc1)N1CCC(c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)CC1 19373333 XJHPWPWQDZGLDF-UHFFFAOYSA-N 436.519 4.697 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C2CCOCC2)C1 19448919 UGEUBSDEUXTAGA-RUZDIDTESA-N 426.626 4.743 0 40 IJAB CCCOc1ccccc1CN1CC[C@H](c2ncc(C(=O)Nc3ccccc3F)c(C)n2)C1 19758036 SBQHOOFBGLGDQN-FQEVSTJZSA-N 448.542 4.955 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20111594 HVLKIPUXJKUCQL-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccccc3C)N2C1=O 21936224 YWERSVVMNOFWCJ-UXHICEINSA-N 434.565 4.904 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@H](N[C@@H](CN1CCOCC1)c1ccccc1)c1ccccc1 22913338 UCGRXRYZBQJUJN-RRPNLBNLSA-N 439.559 4.755 0 40 IJAB COc1ccccc1OCC(=O)N(C[C@@H]1CCCO1)c1nc2c(C)ccc(Cl)c2s1 23108245 VBUYJTHEXDINQE-HNNXBMFYSA-N 446.956 4.858 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23763481 ZPZCOOYQHLVFEW-HNNXBMFYSA-N 440.897 4.607 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)o2)n1 28230628 PDUXPGAFEJPEKD-UHFFFAOYSA-N 437.931 4.909 0 40 IJAB CCCNC(=O)[C@H]1CN(C(=O)c2sc(-c3ccc(CC)cc3)nc2C)c2ccccc2O1 32740707 BCPKRPVJFHTHHQ-OAQYLSRUSA-N 449.576 4.615 0 40 IJAB Cc1nc2ccc(C(=O)Nc3ccnn3Cc3ccc(Br)cc3)cc2nc1C 32744759 NWLGVAXMUIIVPP-UHFFFAOYSA-N 436.313 4.506 0 40 IJAB Cc1noc([C@@H](C)Sc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)n1 32905970 ZFFALLUGSBRJNF-LLVKDONJSA-N 446.330 4.894 0 40 IJAB O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)c1ccccc1F 35131345 JSEMTCDJSMNAAJ-CXUHLZMHSA-N 439.295 4.599 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc(F)ccc2Br)cc1Cl 40090601 BKRWROIHVDLMHX-UHFFFAOYSA-N 427.701 4.976 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)cc1 40140049 JMCYCXAPPDPPTI-UHFFFAOYSA-N 429.270 4.832 0 40 IJAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)C(F)(F)F 40717443 TYPHYAGIKKHFAT-UHFFFAOYSA-N 432.139 4.600 0 40 IJAB CCN(c1ccsc1C(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 49004211 SBSJRQZJHZORJC-UHFFFAOYSA-N 426.991 4.633 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)Nc1cccnc1)CCCC2 58886070 HILFNQWILQZIGF-UHFFFAOYSA-N 441.940 4.945 0 40 IJAB CN1c2ccc(Cl)cc2-c2nc(SCc3cccc(Cl)c3)ncc2S1(=O)=O 67260119 HMBYIARGWUJNAW-UHFFFAOYSA-N 438.361 4.881 0 40 IJAB CC(=O)N1CCC(Cc2cc(-c3ccc(F)cc3)no2)(C(=O)N[C@H](C)c2ccccc2)CC1 72395295 JBHJHSIXAJTJNC-GOSISDBHSA-N 449.526 4.529 0 40 IJAB Cc1nn(C)c(C)c1CCC(=O)NCC1(c2cccc(Br)c2)CCCCC1 78899534 BXTINWHQEANDJM-UHFFFAOYSA-N 432.406 4.750 0 40 IJAB Cc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@@H]2[C@@]3(C)C(=O)c2ccc(F)cc2)cc1 100156243 HDNIEDLEUKFWRI-NYMACZPPSA-N 429.447 4.665 0 40 IJAB O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 102083498 MIUNNSDNXBZMPS-YAYZSULASA-N 447.362 4.545 0 40 IJAB COc1ccc(/C=C2/N=C(SCCOC(C)C)N(c3cccc(OC)c3)C2=O)cc1 104391854 GDOANOQTAUUSDQ-KGENOOAVSA-N 426.538 4.606 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 222537478 KNHMYKHAJYPJSY-JOCHJYFZSA-N 430.976 4.831 0 40 IJAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 223158723 OADVXGBVBFAPTE-FQEVSTJZSA-N 448.588 4.556 0 40 IJAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 223282092 JENICTSPHPCPNX-JWQCQUIFSA-N 441.604 4.560 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 223504309 DNNQBOPJAGGJFO-FQEVSTJZSA-N 440.584 4.531 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1 223753914 AWAZQMJBKLMPKD-ZEQRLZLVSA-N 441.560 4.761 0 40 IJAB CCOc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 224032638 SCMBAUOAKSEKLW-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CCc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224156895 FNCVYOFLBXMCQQ-UHFFFAOYSA-N 426.513 4.774 0 40 IJAB COC(=O)CSc1nnc(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)s1 224193010 DEKFUVBRJLWZIG-UHFFFAOYSA-N 445.591 4.656 0 40 IJAB C[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 224402514 LDAHBRJFTOWGHK-INIZCTEOSA-N 428.941 4.674 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 225048398 FGLZTNUGYVJDRH-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB CCCC[C@@H](CC)CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 225122277 SPJQSJBXUCMDQR-MNTXUITRSA-N 444.597 4.869 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)c1 225936544 OQRFSFKSAHZMAI-UHFFFAOYSA-N 440.609 4.501 0 40 IJAB COc1ccc2c(ccn2CCC(=O)N[C@H](CCSC)c2nc3ccccc3n2C)c1 248035220 MKZYXZSVUWGMKY-HXUWFJFHSA-N 436.581 4.537 0 40 IJAB Cc1cccnc1Nc1ccc([C@H]2CN(C(=O)c3cc4c(C)cccc4[nH]3)CCO2)nc1 257219291 DGIDBUCNWGVLFT-HSZRJFAPSA-N 427.508 4.532 0 40 IJAB Cc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccoc5c4)C3)CCOCC2)cc1 257231401 GGNTZCXLQRVEHN-QFIPXVFZSA-N 433.548 4.507 0 40 IJAB O=C1CCCC[C@]2(CN(Cc3ccccc3OCc3cccnc3)C[C@H]2c2ccccc2)N1 257262110 LKCBKJXSMLOHOB-LBNVMWSVSA-N 441.575 4.689 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)CCCN2CCCC2)CC1 257273532 NGZVMERTMYCBPY-WGSAOQKQSA-N 441.641 4.527 0 40 IJAB O=C(c1cccnc1-c1cncs1)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257278859 ODYKVMCGJNGXMG-GOSISDBHSA-N 430.533 4.804 0 40 IJAB CCCCC(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257331967 XVDNZWNWRNRERJ-HHHXNRCGSA-N 436.596 4.913 0 40 IJAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1OC 408588042 WMBGEBFBQOTVNX-UHFFFAOYSA-N 442.493 4.857 0 40 IJAB Cc1csc2nc(SCC(=O)Nc3ccc(Br)c(Cl)c3)nc(O)c12 408594896 CYKRXPMBTQZPTG-UHFFFAOYSA-N 444.763 4.852 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccncc2)c1 409105903 JVBANANTVJVTOR-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(Cl)c(Cl)c1 409257571 TVVDFEJGHSMQHG-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB Cc1ccccc1[C@@H](c1noc(C(F)(F)c2ccccc2OCC(=O)N(C)C)n1)C(C)C 573763542 PCZWRHAAVJMAFQ-NRFANRHFSA-N 443.494 4.773 0 40 IJAB CS(=O)(=O)c1cccc([C@@H](Nc2ncnc3ccc(F)cc23)c2cc(F)ccc2F)c1 608092490 RTSOFRALFQUXQO-OAQYLSRUSA-N 443.450 4.652 0 40 IJAB CC(C)C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570405 DGIDVHKDQUGQEM-UHFFFAOYSA-N 449.639 4.954 0 40 IJAB CC(C)[C@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)c1nncn1C 672110001 LCNBPUHWIJYFAA-QFIPXVFZSA-N 437.494 4.688 0 40 IJAB O=C(N[C@H]1CCN(C(=O)C2CCCC2)C1)c1csc(-c2ccc(Cl)cc2Cl)n1 675564752 KSHWVEJMBSEOTR-AWEZNQCLSA-N 438.380 4.638 0 40 IJAB Cc1ccc(C2(CNC(=O)N[C@@H]3CCN(c4ccc(Cl)c(F)c4)C3=O)CCC2)cc1C 1681116241 QGIILYLINFUZTD-OAQYLSRUSA-N 443.950 4.622 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)cc1 1848353265 DUQQARSJNJMDNV-GOSISDBHSA-N 440.927 4.712 0 40 IJAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](Cc1cccc(-c3cnc4ccccn34)n1)CO2 2037838445 HJENWGYSOZNBMV-IBGZPJMESA-N 448.567 4.745 0 40 IJAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2ccc(C)c(C)c2nc1Cl 786953 UDZBWZCRCFRMFH-UHFFFAOYSA-N 442.943 4.866 0 40 IJAB O=C1NC(c2ccccc2)=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2Cl)N1 956706 KKXTUCRXFGXLEE-FQEVSTJZSA-N 439.302 4.792 0 40 IJAB CCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nnc(-c2ccccc2C)s1 1345306 LEJYNEKRICYQRC-UHFFFAOYSA-N 427.526 4.596 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1375556 MFVDDRDZTZHNEQ-OAQYLSRUSA-N 448.571 4.633 0 40 IJAB CC(/C=C1\SC(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O)=C\c1ccccc1 1796754 BPNMBNQRFQQYLV-GEZYKDBCSA-N 431.517 4.672 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccccn2)cc1 2194884 GYUCTJJAHXEEBW-UHFFFAOYSA-N 449.511 4.516 0 40 IJAB CCCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2254575 WQTSVSQJXCWHHU-UHFFFAOYSA-N 440.594 4.838 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccc(Cl)c1 2437837 HDGHTTHJVVPUFT-UHFFFAOYSA-N 426.851 4.885 0 40 IJAB O=C(Nc1nn(Cc2ccccc2)cc1Cl)c1cc(-c2ccc(OC(F)F)cc2)[nH]n1 2729266 OPEWXNJLCJEIHM-UHFFFAOYSA-N 443.841 4.829 0 40 IJAB COc1ccccc1NC(=O)CSc1nccc(-c2ccc(Br)cc2)n1 2805566 RQHKJAOOVCCGKI-UHFFFAOYSA-N 430.327 4.646 0 40 IJAB Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1 3011217 MZDHYSBWENJSLQ-DNVCBOLYSA-N 444.413 4.833 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1C 3504157 LZDADFOEGHMFOA-UHFFFAOYSA-N 445.928 4.541 0 40 IJAB FC(F)(F)c1c(-c2nnnn2-c2ccccc2)cnn1-c1ccc(Cl)cc1Cl 8445468 KFBBEQFTZUEDOT-UHFFFAOYSA-N 425.201 4.841 0 40 IJAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C(C)(C)C)nc(-c2ccncc2)n1 8622998 LKBXNZFLUHTFIT-BDTNDASRSA-N 449.643 4.782 0 40 IJAB biogenic,in-vitro COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@@H]3CC3(Cl)Cl)CC2=O)c1 8871413 KDOXYKOMLWZQTR-CABCVRRESA-N 430.335 4.759 0 40 IJAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)oc2c(F)cccc12 9223108 PADFIYYVHLTEOQ-UHFFFAOYSA-N 438.480 4.958 0 40 IJAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238295 VQQKSLZENUGXGR-FGZHOGPDSA-N 441.560 4.905 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2 9239617 OBTIDEVKRCBFPP-VXKWHMMOSA-N 435.597 4.808 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2c(-c3ccccc3)noc2C)c1C 9245406 OZMNUYKYTZZTKY-NRFANRHFSA-N 447.535 4.527 0 40 IJAB Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c1 9293498 OOAADACSUPZIMW-YADHBBJMSA-N 431.858 4.678 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)ccc2ccccc12 9306055 CSQCXXFCCJYJKZ-OXQOHEQNSA-N 438.597 4.643 0 40 IJAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9409114 QWVATGKYPQPEQI-VWLOTQADSA-N 449.551 4.931 0 40 IJAB CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 9431861 SHYRRKJDDPPDAL-FGPFUNDFSA-N 435.998 4.779 0 40 IJAB O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nnc(NC[C@H]2CCCO2)s1 9836700 CDCAULLQFCICIS-OAHLLOKOSA-N 436.562 4.789 0 40 IJAB COc1cccc(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1 9908812 FCIFQRAZCNIIED-UHFFFAOYSA-N 428.897 4.684 0 40 IJAB CCCC(=O)n1nc(NCc2ccc(OCC)cc2)nc1NCc1ccc(OCC)cc1 9948625 IVBHGIUMFGDBSU-UHFFFAOYSA-N 437.544 4.740 0 40 IJAB COc1cccc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)c1OC 10186526 NDBSGWDGOAGMCW-UHFFFAOYSA-N 449.894 4.617 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nccs2)c1OC 10233183 WAUIWMIEOAYNNM-IBGZPJMESA-N 448.500 4.633 0 40 IJAB O=C(OCc1cc(-c2ccco2)on1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 11371262 UJHZJGLAMZGGGM-UHFFFAOYSA-N 436.424 4.740 0 40 IJAB CC[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)Nc1cc(C)on1 12106048 RLIUTWDSOVZRRE-LJQANCHMSA-N 433.537 4.664 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)c1C 12177380 FUNOTASLIOUAFT-UHFFFAOYSA-N 445.475 4.694 0 40 IJAB O=C(CN1CCC[C@@H](C(=O)Nc2ccccc2)C1)Nc1c(Cl)cccc1C(F)(F)F 12327784 RCWXZAYOLDAQIP-CQSZACIVSA-N 439.865 4.648 0 40 IJAB CCOc1ccc(NC(=S)N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 12499958 YYXBAGNBJSQFOR-UHFFFAOYSA-N 441.641 4.579 0 40 IJAB C[C@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)NC1CCCC1 12529685 TXESCXLZZZOBKC-CLVCIHKQSA-N 435.549 4.605 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccccc4Cl)CC3)s2)cc1 12555873 BDDHQPFRQSNJCV-UHFFFAOYSA-N 427.957 4.743 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2ccccc2Br)cs1 12587867 UUPGOSACFUTBGJ-UHFFFAOYSA-N 428.355 4.882 0 40 IJAB CC(C)CCn1c(=O)c2ccccc2n2c(SCCCC(=O)c3ccccc3)nnc12 12610080 MWFXZKFBYKYINT-UHFFFAOYSA-N 434.565 4.846 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c(C)c1 12636965 BSRXAXICQJCUSU-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB CCCOc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 12727483 AWHATFQHYBBROY-UHFFFAOYSA-N 445.548 4.849 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2sccc2C)c1 12874976 ZXOFSXKYMIAZQV-GOSISDBHSA-N 442.610 4.773 0 40 IJAB CCC(=O)N(c1nnc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)s1)C1CC1 12915272 CVLLBXXXYXCOOF-UHFFFAOYSA-N 446.598 4.615 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1cccnc1)N(Cc1ccccc1Cl)C(=O)c1ccco1 13025296 QXYULYJFFHQULL-JOCHJYFZSA-N 437.927 4.771 0 40 IJAB COc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)cc1 13075934 HGYJREZJCAIPRN-UHFFFAOYSA-N 441.487 4.652 0 40 IJAB Cc1nc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(Cl)cc1Cl 13112593 VRMHTDSIELDAOW-UHFFFAOYSA-N 445.335 4.557 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)cc2)n1 13141754 JKONMNGHCDVLDB-KRWDZBQOSA-N 446.532 4.797 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714776 GIMJTSKFRJZSIH-INIZCTEOSA-N 434.867 4.542 0 40 IJAB Nn1c(Cc2cccc3ccccc23)nnc1SCc1nc(-c2ccc(Cl)cc2)no1 14117025 AFBYAPFQTGBPHS-UHFFFAOYSA-N 448.939 4.732 0 40 IJAB Cc1ccc(OC[C@H](O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(C)c1 14247284 BTZAIWATBOSCNA-ZDUSSCGKSA-N 431.867 4.550 0 40 IJAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N[C@H]1CCSc2ccccc21 14250475 BXMRYYRVXKCKEN-GUYCJALGSA-N 438.496 4.862 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 15963723 FJHMSSKEBKPHCY-UHFFFAOYSA-N 436.533 4.906 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 16047958 FOBZDNLSSJOBDU-UHFFFAOYSA-N 440.908 4.951 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(Br)cc1Cl 17098722 SNMFLNGBZCECPJ-UHFFFAOYSA-N 434.142 4.891 0 40 IJAB COc1cc(C(=O)NCCSCc2cccs2)ccc1OCc1c(C)noc1C 18109609 ZWSCHMDSYDDBHR-UHFFFAOYSA-N 432.567 4.604 0 40 IJAB O=C(CN1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1)Nc1ccccc1Cl 18148447 GMUOUULKNNPEME-UHFFFAOYSA-N 449.938 4.529 0 40 IJAB CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCCN2Cc2cnn(C)c2)n1 19694385 DYUIABKNWFXEAO-FQEVSTJZSA-N 444.505 4.689 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)c1 20853176 WSDKOEIMJSAPAC-UHFFFAOYSA-N 436.508 4.691 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1cccs1)c1ccc(C)cc1 22398135 QWYWRNYCOCIAOM-LJQANCHMSA-N 446.569 4.658 0 40 IJAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)c(C)c1 22907938 MQHIHAQTPUEGFO-QFIPXVFZSA-N 440.634 4.751 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 25392960 NEXSLRBGBQFPIW-UHFFFAOYSA-N 427.448 4.524 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(-c2ccccc2)cc1 30866553 LZRJUZYVRVKFHZ-UHFFFAOYSA-N 429.501 4.802 0 40 IJAB CCCCCNC(=O)C1CCN(C(=O)/C(=C/c2ccccc2OC)c2ccccc2)CC1 32253793 JITFWEOYLPXROB-HIXSDJFHSA-N 434.580 4.781 0 40 IJAB Cc1nn(COc2cccc(F)c2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 32609850 LYQJDBWZKOSMJR-UHFFFAOYSA-N 425.485 4.630 0 40 IJAB CCN(Cc1ccc(Br)s1)C(=O)c1ccc(OC)c(Br)c1 32739515 GGYSTAIJOGUIQF-UHFFFAOYSA-N 433.165 4.944 0 40 IJAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1C 38772208 BQUWGIHKOZLURA-LJQANCHMSA-N 440.540 4.515 0 40 IJAB CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 39985622 SDXYMBIFRRXWIX-UHFFFAOYSA-N 444.940 4.782 0 40 IJAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2SCc1ccc(Br)cc1 41104806 USBAYHGNNUCSRQ-KRWDZBQOSA-N 435.387 4.725 0 40 IJAB COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C1(c2ccc(Cl)cc2)CCCC1 41107768 NORHFJLQXPYYIM-UHFFFAOYSA-N 447.915 4.603 0 40 IJAB CN(Cc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1)Cc1ccnc2ccccc12 55153665 LCVAOUWFCHMFHF-RUZDIDTESA-N 447.623 4.871 0 40 IJAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)c(C)c1 57492939 KNLPVXKQRPJJTE-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)-c1ccccc1C2)c1ccccc1 58111925 BEMQKIWAPYYCQR-MHZLTWQESA-N 435.527 4.860 0 40 IJAB COc1ccccc1NC(=O)C1CCN(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1 58844224 CQVJDJOPQAYKAB-UHFFFAOYSA-N 436.556 4.568 0 40 IJAB C[C@H](NC(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1)c1ccc2c(c1)NC(=O)CO2 65521235 KOZJKOVQSRMOAH-HNNXBMFYSA-N 440.519 4.808 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C(C)C 67192644 OJMULZGNNUIOSF-UHFFFAOYSA-N 435.553 4.584 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1 67206000 YUWMUSJRRXWQOC-FPYGCLRLSA-N 437.883 4.538 0 40 IJAB O=C(Nc1ccccc1-c1cccs1)N(CCCN1CCOCC1)Cc1ccncc1 72289414 BDDQYPOMDAQNQD-UHFFFAOYSA-N 436.581 4.567 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)c1 72328550 UINCDAWDZFSIMI-UHFFFAOYSA-N 430.533 4.947 0 40 IJAB COc1cc(OC)c(NC(=O)CSc2ncnc3c2[nH]c2ccc(C)cc23)cc1Cl 72331964 DAQQXVJWGJGLTR-UHFFFAOYSA-N 442.928 4.821 0 40 IJAB CC(C)Sc1ccc(CC(=O)NCCc2nc3c(c(C(F)(F)F)n2)CCCC3)cc1 77101224 HKVLGUZYHHEJAG-UHFFFAOYSA-N 437.531 4.776 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1CNc1ccc3nc(SC4CCCC4)sc3c1)[C@H]1C=C[C@H]2C1 104213417 VZBUWDULSRFIIS-OYUDYFSCSA-N 425.579 4.508 0 40 IJAB CCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(Br)c1OC 107618620 PGJAZUOBZJOFEO-UHFFFAOYSA-N 427.678 4.550 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222492566 LTWAPJSBGRCHHR-QFIPXVFZSA-N 445.003 4.976 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccc2ccccc2c1 222766268 OVBYLLOKBZZTJU-UHFFFAOYSA-N 444.556 4.736 0 40 IJAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223546956 QADBJFUYSYCNEZ-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1ccc(C)c(N2CCCCS2(=O)=O)c1)c1ccccc1 224397908 MSPIWWLUNPYEDH-VWLOTQADSA-N 448.588 4.753 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)c1 224525664 WOPRRDXANSMTSK-ZEQRLZLVSA-N 441.560 4.512 0 40 IJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559483 YLJRLBYEEKXFCH-JOCHJYFZSA-N 442.512 4.731 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2F)c(Cl)c1Cl 224628171 MTBXESCZHZYXOZ-UHFFFAOYSA-N 443.121 4.729 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1 224800664 NOXYUQYSMMOQIU-LJQANCHMSA-N 430.976 4.751 0 40 IJAB COc1ccc(CCC(=O)NCc2cncc(-c3cccs3)c2)cc1Br 225665003 QBWWOJHKGPJIEL-UHFFFAOYSA-N 431.355 4.830 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)Cc3cc(F)ccc3F)CC2)n1 257277792 NZJKEESOCXCGSR-UAPYVXQJSA-N 436.506 4.758 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)C4CCOCC4)CC3)C[C@@H]21 257328980 XHXJJEAAZSSTBD-PZJWPPBQSA-N 433.976 4.624 0 40 IJAB CCc1ccc(N([C@H](C)C(=O)N[C@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260945407 UXBWFNDMSOVCOW-HOYKHHGWSA-N 442.625 4.550 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)NC(=S)N1 408606113 ODVMTVJKTFRULP-QGZVFWFLSA-N 425.337 4.998 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)ccc21 408611127 RUMCDJDJZHOOTI-GOSISDBHSA-N 449.576 4.916 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1cccc(OC(C)C)c1)S(=O)(=O)c1ccccc1 408630437 UPMKNSUDWHJBOE-UHFFFAOYSA-N 438.549 4.616 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]12 408666909 AHBHIVFSWCUDTF-NBPAUJCUSA-N 440.421 4.659 0 40 IJAB O=C1c2cccnc2C(=O)N1c1cccc(C(=O)N(C2CCCCC2)C2CCCCC2)c1 408722190 RAQQKTHAQDFLRJ-UHFFFAOYSA-N 431.536 4.990 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 409001614 JNCSGSIZPKRRJQ-HSZRJFAPSA-N 430.504 4.706 0 40 IJAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCc1ccc(OC(C)C)cc1 524730729 UWAFLISLPAVYJA-UKILVPOCSA-N 430.633 4.536 0 40 IJAB biogenic COc1ccc(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3)n2)c(OCC(=O)O)c1 585264596 JQUZTTREYTYYRL-UHFFFAOYSA-N 432.451 4.877 0 40 IJAB O=C(NCCc1ccccc1)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643583420 CHYSTGPUDBJXIS-UHFFFAOYSA-N 428.576 4.902 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1 1339100 UQMFSSFHRPVISF-HSZRJFAPSA-N 435.499 4.646 0 40 IJAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(I)cc4)ccc1c23 1462975 FVSKQVZRFVUDLA-UHFFFAOYSA-N 442.256 4.677 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C)c(C)c1 2088970 NLZCXAXJWQROJP-NEPXVJNWSA-N 441.549 4.812 0 40 IJAB CN(C)CCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCCCC3 2214365 ITVDBANPMUGLQQ-UHFFFAOYSA-N 431.005 4.733 0 40 IJAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NC[C@@H]5CCCO5)ncnc4c23)CO1 2417141 DORNVAFGAGAUGV-ZDUSSCGKSA-N 436.537 4.942 0 40 IJAB CC1=C(C)SC(=c2sc3n(c2=O)[C@@H](c2ccccc2)C=C(c2ccccc2)N=3)S1 3186306 ILZZUBGVKDHEJZ-LJQANCHMSA-N 434.611 4.971 0 40 IJAB C[C@@H](Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N[C@@H]1CCCc2ccccc21 3378798 BJYPXOHCPPEOQG-OXQOHEQNSA-N 447.501 4.536 0 40 IJAB CCn1c(S[C@@H](C)C(=O)NC2CC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 8724753 QCJITYPDJFJOPZ-INIZCTEOSA-N 443.576 4.939 0 40 IJAB CCc1ccc([C@@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789851 URJUEIZDCMMAJU-DWACAAAGSA-N 441.575 4.704 0 40 IJAB biogenic C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 8852728 APDHZTJOKCUNND-BIAAXOCRSA-N 434.915 4.823 0 40 IJAB O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 9096832 XMHFHXOAFFHMJK-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 9244593 AFYRDWIOQABQGY-UHFFFAOYSA-N 431.517 4.578 0 40 IJAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCC)c(OCC)c1 9409266 YOQJFWFLNDBJCC-DEOSSOPVSA-N 435.524 4.925 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1 9454718 FFVBMKDOSLTQIY-KRWDZBQOSA-N 448.589 4.975 0 40 IJAB CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1 9671466 RSDRMZREEFYMGY-NRFANRHFSA-N 427.504 4.525 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)c1 9712706 SHSUZOIYXLVKJA-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-n3nc(C)cc3C)cc2)CC1 9767892 LYZQIPFKRMTPIH-UHFFFAOYSA-N 437.975 4.537 0 40 IJAB CC(C)CCNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10335686 TZJOWVJNPWEQJF-UHFFFAOYSA-N 443.396 4.736 0 40 IJAB Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)NC2CCCC2)nn1 10456016 SZSBUYUKDQXTTF-UHFFFAOYSA-N 428.558 4.866 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 11666673 MPNFCRMMSSJXAV-ACRUOGEOSA-N 438.405 4.757 0 40 IJAB O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc2ccccc12 12137351 XTWBIFFWODWYRB-UHFFFAOYSA-N 434.561 4.999 0 40 IJAB CCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCc3ccccc3C2)cc1 12341922 RMHHBDHGXGJPII-OAQYLSRUSA-N 434.565 4.605 0 40 IJAB CN(C)S(=O)(=O)c1ccc2oc(SCCOc3ccc(Cl)cc3Cl)nc2c1 12599685 FRKLQTXXDPMJSA-UHFFFAOYSA-N 447.365 4.556 0 40 IJAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 12634431 ZSMCXHQHHLNBJP-INIZCTEOSA-N 431.458 4.835 0 40 IJAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1 13496272 KORUVWUUVAQDGI-QHCPKHFHSA-N 433.918 4.662 0 40 IJAB O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 13592182 WAAAXVMBZZKAGF-QTZVNIFKSA-N 443.934 4.643 0 40 IJAB O=C(CCCc1ccccc1)Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1 14056618 WWHKEKHCTYCZDM-UHFFFAOYSA-N 434.503 4.815 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)n1nnc(-c2ccccc2Br)n1 14124086 JDGMVFAEIBJFCD-HNNXBMFYSA-N 448.324 4.969 0 40 IJAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3o2)c1 17201216 QZARVQZYDBGJDQ-UHFFFAOYSA-N 426.881 4.561 0 40 IJAB CCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18246894 JHEQNBXYJAKOBB-TXFWVUOCSA-N 445.559 4.782 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(Cc4cnc(N(C)C)nc4)C3)noc2n1 19452111 RVCNFROBSCVTCL-HNNXBMFYSA-N 448.493 4.601 0 40 IJAB Cc1noc2nc([C@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)(F)F)c12 19564219 PPSKZQDKLSOJSH-ZDUSSCGKSA-N 447.461 4.657 0 40 IJAB COc1cccc2ccc(CN3CCC[C@H](c4cc(C(=O)NC5CCCCC5)on4)C3)nc12 19568454 CHMXAXZWTBLSFG-IBGZPJMESA-N 448.567 4.674 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@H]4CCCN(CCc5ccccc5)C4)ccc23)n1 19742875 QBDCBTUXBDMGPI-NRFANRHFSA-N 426.568 4.696 0 40 IJAB COc1ccc(OC)c(-n2ccc3c(cnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)c1 19821279 NYXHZLWYYTYMCQ-UHFFFAOYSA-N 446.894 4.679 0 40 IJAB CCOC(=O)c1nnc2c(-c3ccc(OC)cc3)c(C)nn2c1CSc1ccc(C)cc1 20633623 GDBVTVZBCLEGFW-UHFFFAOYSA-N 448.548 4.886 0 40 IJAB Cc1ccc(C)c(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1 32910348 FSBYCSMJRVVEIM-UHFFFAOYSA-N 438.549 4.762 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)c2)cc1C 33028422 UDMRZZFRBRBKNU-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)c1ccccc1 34690282 XHKJUEWKCOKNRV-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCc4sccc4[C@H]3C)[C@H](c3ccco3)C2)cc1 36450917 XINSPSHBJVEYQQ-IERDGZPVSA-N 435.549 4.647 0 40 IJAB CC[C@H](C)c1ccc([C@@H](NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2cccs2)cc1 53517386 MFRRTMMMZDOFQG-NPMXOYFQSA-N 434.565 4.749 0 40 IJAB CC(C)Oc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57317320 XLEGBMANXDDXSI-UHFFFAOYSA-N 430.829 4.646 0 40 IJAB COc1cccc(-n2c(SCCOc3ccc(F)cc3)nc3ccsc3c2=O)c1 71327583 ZNOPBGMESCEXTH-UHFFFAOYSA-N 428.510 4.766 0 40 IJAB C[C@@H]1CN(C(=O)c2c(F)cccc2F)c2ccccc2N1C(=O)c1c(F)cccc1F 72307990 VDTUAHHMIQCMEZ-CYBMUJFWSA-N 428.385 4.939 0 40 IJAB CN(c1ccccc1)c1ccccc1NC(=O)N1CCOC[C@H]1C[C@@H](O)c1ccccc1 89365555 RMADWURTQDKHAY-RCZVLFRGSA-N 431.536 4.811 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3ccsc3)CC2)Oc2ccccc21 96243238 VPPVVWKDYKSIQP-IBGZPJMESA-N 426.582 4.548 0 40 IJAB C[C@H](C(=O)N(c1nccs1)C1CCCCC1)N(C)Cc1ccc(Br)o1 97287196 FANBFBQVMSICPZ-CYBMUJFWSA-N 426.380 4.685 0 40 IJAB Cc1onc(C(C)C)c1C(=O)NC[C@H]1CC[C@H](c2c(C(N)=O)sc3ncccc32)CC1 100688341 LKGRLUDXKUYEFR-GASCZTMLSA-N 440.569 4.519 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 106119965 DNSOUXQVGSBUFJ-UHFFFAOYSA-N 449.919 4.576 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 107996407 UGJTZSRWCJFLSP-YWZLYKJASA-N 448.947 4.786 0 40 IJAB COc1ccc(OC[C@@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)cc1 218874489 BGMQMMCCSIPGBM-OAHLLOKOSA-N 436.346 4.544 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)Oc1ccc(Br)cc1 219689567 RJJGNFQIORJIDJ-ACJLOTCBSA-N 434.330 4.644 0 40 IJAB CC(C)c1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220426600 KVFUIFZGWCFSEA-ZDUSSCGKSA-N 429.369 4.910 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220437273 QILQTWPAFYDPRQ-GJZGRUSLSA-N 443.396 4.642 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 222604595 WENSBTIDLWJYDL-PXDATVDWSA-N 446.591 4.983 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 222605547 RFKUPHHSTLLMFJ-WMZHIEFXSA-N 445.003 4.792 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 222887809 QEYHPZKBVHGATL-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 223082205 SAZLVZNAWYVWMH-NRFANRHFSA-N 426.626 4.952 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 223445335 KQXFOROGHZXTOK-NRFANRHFSA-N 448.579 4.920 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 223745755 LVPCNHWUAUHHNW-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 223801122 LZDLWENLUOXKBH-FQEVSTJZSA-N 446.613 4.532 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224028547 HUXNYUGPUWRHQH-UHFFFAOYSA-N 429.026 4.849 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C)ccc1NC(=O)C(C)C 224099626 JJDZCBCWELSMIN-YADHBBJMSA-N 433.581 4.500 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N(C)Cc3cccc(F)c3)c2)cc1 224105286 DAKZHBLWXFVGCA-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NCCOc2ccc(Cl)cc2)c(Br)c1 224251410 SJOJCAZZUWFANS-UHFFFAOYSA-N 440.765 4.974 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)c1 224300527 AMDJQAALHOBNRY-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB O=C(CCc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224566079 MFAXFNLYVZGMFG-UHFFFAOYSA-N 432.904 4.851 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1 225065182 IKTUQFYRSYHJBX-VWLOTQADSA-N 436.596 4.939 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 225168958 GMCHDCNSDOTSJK-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1 225216627 DNQODMLKAWFBBG-XMMPIXPASA-N 440.559 4.769 0 40 IJAB COC(=O)c1cc2cc(NC(=S)N[C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc2s1 225231720 SBCWPYBSYKYFHE-HNNXBMFYSA-N 448.953 4.844 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1 225563596 CFGHGOMAQVXSGQ-FCHUYYIVSA-N 436.606 4.761 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 225573141 YJONKVBQRNZCKG-RUZDIDTESA-N 446.616 4.863 0 40 IJAB FC(F)(F)c1ccnc(N2CCN(C3CCN(Cc4cc5ccccc5o4)CC3)CC2)c1 245053601 PCHPSANZHZHVQP-UHFFFAOYSA-N 444.501 4.633 0 40 IJAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccccc2OC(C)C)c1 257227177 FOAHMJPPXUYDFQ-UHFFFAOYSA-N 433.504 4.876 0 40 IJAB O=C([C@@H](c1ccccc1)C1CCCCC1)N1CCOC[C@H](Cc2ccc3nccn3c2)C1 257331277 XSCPIXUAYYPIMP-GJZUVCINSA-N 431.580 4.716 0 40 IJAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)c1 257341468 ZKMAALANEOGRRO-UHFFFAOYSA-N 427.859 4.882 0 40 IJAB COc1cccc(CN(C(=O)COc2c(F)cccc2C(=O)O)[C@H](C)c2ccccc2)c1 257344749 ZYNXSONCHGSRAX-QGZVFWFLSA-N 437.467 4.701 0 40 IJAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(C)cc2C)cc1 408697125 HRORIGDPZSVWEP-UHFFFAOYSA-N 425.488 4.899 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1O[C@H](C)CC 409104483 ZYDGVIUCXXONOJ-DYBVGFEPSA-N 441.933 4.514 0 40 IJAB COc1ccc(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)cc1 409216752 LEHTUFLPNPHOIU-UHFFFAOYSA-N 444.988 4.672 0 40 IJAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 409253272 AUFBXZRWMROOOI-UHFFFAOYSA-N 429.369 4.642 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)cc1 409360238 MKQPVZJWHNMTJX-UHFFFAOYSA-N 430.574 4.681 0 40 IJAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)C3CCCCC3)CC2)CN(C)C1=O 643564483 PZAGZFPZNHPFLU-OAQYLSRUSA-N 440.628 4.828 0 40 IJAB CC[C@H](C)Nc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1 719079 MLVDVYIKIPKMIS-VIFPVBQESA-N 441.788 4.935 0 40 IJAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 1104196 LVHWKRBAHJEIPR-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB CCOC(=O)[C@@H]1CCCN(c2c3c(nc4cc(-c5ccc(Cl)cc5)nn24)CCCC3)C1 1341514 VTRHERBUPYJVDY-QGZVFWFLSA-N 438.959 4.708 0 40 IJAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2F)cc1 2287976 SQNXUTNQYVHCST-ZEQRLZLVSA-N 426.451 4.639 0 40 IJAB COc1ccc(CN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 2363750 TUYHGVRWNAIGLM-HSZRJFAPSA-N 441.483 4.869 0 40 IJAB CCOc1ccccc1N1CCN(C(=O)CSc2ccc(Br)cc2C)CC1 3328938 WWDCBSATBQPNRP-UHFFFAOYSA-N 449.414 4.597 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3ccccc3[nH]2)c1C 6016898 CPLFGDFIXVUYFT-UHFFFAOYSA-N 448.548 4.850 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(Cl)c(Cl)c1 8897457 DZDLOHYNTROVSG-UHFFFAOYSA-N 440.377 4.901 0 40 IJAB CCN1C(=O)[C@](O)(CC(=O)c2c(C)c(C)c(C)c(C)c2C)c2cc(Br)ccc21 8921914 YPAVEKMZGLMFQN-QHCPKHFHSA-N 444.369 4.818 0 40 IJAB CCN1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Cl)cc2Cl)CC1 9119639 UDZGIEFDNMQOLM-UHFFFAOYSA-N 442.774 4.806 0 40 IJAB C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 9221207 TWJAFCRJWHPRJW-LBPRGKRZSA-N 445.894 4.710 0 40 IJAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc(Cl)c1OC 9283758 YVLFZJBGXWYQPT-ZZXKWVIFSA-N 444.698 4.859 0 40 IJAB COc1cc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1OC 9350362 FKFGVTSLBAVIMT-FQEVSTJZSA-N 435.911 4.947 0 40 IJAB COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(-c2ccco2)cc1 9514125 RTBFKJPXJQLABI-UHFFFAOYSA-N 429.472 4.660 0 40 IJAB Cc1c(C(=O)O[C@@H]2CCOC2=O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9562665 PVVBJRJNDJJZGG-LLVKDONJSA-N 427.425 4.824 0 40 IJAB CC(=O)N[C@H](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccccc1 9631649 MNBNPZWKSWGSAU-LJQANCHMSA-N 433.474 4.902 0 40 IJAB C[C@@H]1CCC[C@H](NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)[C@@H]1C 9633351 PYIVBMXBCPYKRF-MDZRGWNJSA-N 439.556 4.558 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1sc2ccccc2c1Cl 9666609 JVVQBBHHOLGUPK-UHFFFAOYSA-N 434.970 4.982 0 40 IJAB COc1cn(CC(=O)Nc2cccc(Cl)c2)c(CSc2ccc(F)cc2)cc1=O 9816050 HLPKNSOHYUZMDD-UHFFFAOYSA-N 432.904 4.580 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128625 NCEBPAGYLTXYSH-FQEVSTJZSA-N 449.359 4.522 0 40 IJAB Clc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)c1 10337120 JJBOCXGMUDQVLG-RTWAWAEBSA-N 449.301 4.935 0 40 IJAB Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1C 10410359 DDBFDLHZUMHGTE-SFHVURJKSA-N 435.593 4.932 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)c3c[nH]c4ccccc34)c2C)cc1 11319736 WTRHMMAHUQAPMC-OUKQBFOZSA-N 427.504 4.777 0 40 IJAB COc1ccc(C2=Nc3ccc(Br)cc3C(c3ccc(N(C)C)cc3)=NN2)cc1 12485648 LCJMAZBHEDPFDT-UHFFFAOYSA-N 449.352 4.958 0 40 IJAB CC1(C)Cc2cccc(OCC(=O)Nc3nc(-c4ccccc4)c(-c4ncc[nH]4)s3)c2O1 12507302 JYWODVHCCHXFOP-UHFFFAOYSA-N 446.532 4.931 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CS[C@@H](C)C(=O)Nc2ccccc2C(C)C)n1 12538126 QNVDJCBBIOGQML-INIZCTEOSA-N 436.585 4.890 0 40 IJAB O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(Br)s1 12548324 URZPGBUKJMFVBR-UHFFFAOYSA-N 440.369 4.688 0 40 IJAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N1CCc2ccccc21 13121379 SPYHPYQMZABWBD-LBPRGKRZSA-N 430.327 4.569 0 40 IJAB CCCCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NCCC 13635423 VUGOQHWIUWADPK-SANMLTNESA-N 430.552 4.536 0 40 IJAB CCCCC(=O)Nc1c(S(=O)(=O)c2ccc(F)cc2)c(C)c(C)n1Cc1ccco1 13692496 KGMDUPURVHILEI-UHFFFAOYSA-N 432.517 4.847 0 40 IJAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14200626 UNEAXFKABVCMHY-UHFFFAOYSA-N 445.494 4.525 0 40 IJAB COc1ccc(C[C@@H](N[C@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccc(OC)cc2)cc1 16694980 OIVBKIFJXRMZRF-MZNJEOGPSA-N 429.520 4.575 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccco2)cc1 16789583 BCZJIOFFYPJAPC-UHFFFAOYSA-N 434.521 4.884 0 40 IJAB C[C@H](c1ccccc1)n1c(S)nnc1-c1cc(-c2cccc(Br)c2)[nH]n1 17094750 CLSGMLWIIDVSQP-GFCCVEGCSA-N 426.343 4.996 0 40 IJAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)C4CCCCC4)cc3)C2=O)cc1 17102560 ZFGKWPKPPGNPDD-NRFANRHFSA-N 438.549 4.638 0 40 IJAB Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl 18190305 JINUOYVBKLCCIQ-QHCPKHFHSA-N 446.894 4.590 0 40 IJAB Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@@H](O)c3c(C)[nH]c4ccccc34)CC1)O2 19125619 WSJFAQGUISZBKH-FCHUYYIVSA-N 440.971 4.822 0 40 IJAB COc1ccc(CN2CCC[C@@](Cc3ccccc3-c3cccnc3)(C(=O)N(C)C)C2)cc1 19579507 IASHWTSKCHURHT-NDEPHWFRSA-N 443.591 4.670 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1C 20106388 UFSQJQCIKGWFHN-LJQANCHMSA-N 440.540 4.515 0 40 IJAB Cc1ccccc1OCC(=O)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20418970 WTXOPWBQEJNQGI-QFIPXVFZSA-N 433.895 4.983 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 20519569 QNWDUSMUDZYWSX-DUOVIKOCSA-N 426.541 4.505 0 40 IJAB Cc1cc2nc(CSc3ccccc3NC(=O)c3ccc(Cl)cc3)cc(=O)n2o1 20583214 AHPBUCVHNAYHJS-UHFFFAOYSA-N 425.897 4.794 0 40 IJAB O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(c2nc3ccccc3s2)CC1 23396452 UAZJPTUHIIMETD-UHFFFAOYSA-N 442.484 4.763 0 40 IJAB COc1ccc([C@H](CNc2nc(-c3ccncc3)nc3ccccc23)N2CCCC2)cc1 25165106 AISASLZQYRKFGN-DEOSSOPVSA-N 425.536 4.949 0 40 IJAB O=C1c2ccccc2S(=O)(=O)N1Cc1nc(-c2ccc3c(c2)-c2ccccc2C3)cs1 25667381 ZYOQYFMWGXSLNU-UHFFFAOYSA-N 444.537 4.726 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cc4cc(OC)ccc4nc3C)n2)c(OC)c1 25802022 ZWNJLEWKGUMNHW-UHFFFAOYSA-N 435.505 4.945 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1)c1nc2ccccc2nc1N1CCc2ccccc2C1 33273874 RNBAXTDCWPXASM-UHFFFAOYSA-N 449.963 4.820 0 40 IJAB O=C(NCCSCc1ccc(Br)cc1)c1ccccc1Br 33534502 ARZPMDGEWZYSND-UHFFFAOYSA-N 429.177 4.875 0 40 IJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 34887495 UVEBXGYMPQSVNE-JTDSTZFVSA-N 428.495 4.580 0 40 IJAB O=C(COc1ccc2cc(Br)ccc2c1)NC1CCN(CC2CCCC2)CC1 58004307 WGESUUSDMXRXEH-UHFFFAOYSA-N 445.401 4.752 0 40 IJAB Cc1csc([C@@](O)(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)C(F)(F)F)n1 58788935 QFYGRLZVZLCPPT-UGSOOPFHSA-N 441.500 4.565 0 40 IJAB Cc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 58833792 GDIKURUYKJVADT-WLGHQHAYSA-N 440.593 4.689 0 40 IJAB CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(C)cc5)cc4c3=O)c(C)o2)cc1 64977437 MXZYEWWFSKECDR-UHFFFAOYSA-N 440.503 4.882 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3C(C)C)cc2)c2c1CCCC2 72242365 YFNGSKWIQRIJGI-UHFFFAOYSA-N 425.554 4.684 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H](c1cccc(F)c1)N1CCOCC1 72296584 IFYFTVLCINHTJA-QHCPKHFHSA-N 431.467 4.646 0 40 IJAB O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1C[C@H](O)C[C@H]1c1ccc(F)cc1 95455862 OOECSKZFFVGRPU-GGAORHGYSA-N 447.535 4.714 0 40 IJAB O=C(N[C@@H](CCc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749195 SVHBVIFVZSOURL-QHCPKHFHSA-N 437.442 4.889 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)C[C@@H]3CCCO3)CC2)on1 100743912 JQXHEZXCVPUQJC-OTWHNJEPSA-N 440.588 4.697 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 222852486 YEWVNVYEJWZJLW-JOCHJYFZSA-N 428.598 4.509 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)ccc21 223009789 OENLOLFQAFPAKL-HNNXBMFYSA-N 430.595 4.562 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 223138489 GULQQDVUKBNMED-CYBMUJFWSA-N 426.376 4.795 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccccc2OC(C)C)cc1C(=O)N1CCCCC1 223791344 GGXYALJBDMHSKJ-UHFFFAOYSA-N 448.610 4.623 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1F 224066228 XUXDJEQHBPQGLO-SANMLTNESA-N 446.566 4.843 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224151656 SOXUKDDTAXJURF-QHCPKHFHSA-N 442.600 4.925 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C 224157142 SDHAYCLPVYOPRL-KRWDZBQOSA-N 445.401 4.632 0 40 IJAB COCc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 224411178 DIJXDYHAELHYLW-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NC3CCCCCCC3)cc2)cc1 224427869 BQOSMWJUPPVTQQ-UHFFFAOYSA-N 428.598 4.658 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224477329 UGQRAMNMHYNAFK-LJQANCHMSA-N 425.331 4.619 0 40 IJAB CCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C 224519811 OBAGOLLMQMPXKF-FQEVSTJZSA-N 445.401 4.714 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225121094 QSIHCMUDKJXFGZ-SFTDATJTSA-N 426.626 4.950 0 40 IJAB COc1cc(Cl)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225986937 IBIKKSHHLRIBOO-UHFFFAOYSA-N 425.385 4.981 0 40 IJAB COC(=O)c1cc(Br)c(-c2cc3ccccc3oc2=O)c(Br)c1 226357477 UKYYRQNAYIKKSB-UHFFFAOYSA-N 438.071 4.772 0 40 IJAB Cc1ccc(NC(=O)CN2CCC[C@H]2Cc2c(C(=O)O)sc3ccccc23)cc1F 257235393 GXQGAKLNYJDFRH-INIZCTEOSA-N 426.513 4.693 0 40 IJAB O=C(CC1CCCCC1)N1CCO[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 257238209 HJZNJODQZRJEDY-JOCHJYFZSA-N 431.964 4.555 0 40 IJAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C[C@@H]1Cc1ccccc1 257249367 JHYUCAVXLRBFQX-DEOSSOPVSA-N 430.592 4.581 0 40 IJAB O=C(N1CCC[C@@H](Cc2nccn3cccc23)CC1)C1(Cc2ccccc2F)CCOCC1 257294979 QWMPVQLDFNVYEJ-OAQYLSRUSA-N 449.570 4.684 0 40 IJAB COc1cc(OC)c(OC)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408634756 TYXIHIAGSYAXFW-MFOYZWKCSA-N 448.884 4.634 0 40 IJAB Cc1ccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1 408963596 HAZVHKSHYRNSKH-UHFFFAOYSA-N 427.298 4.627 0 40 IJAB CN(C(=O)c1cc(-c2ccccc2Cl)on1)[C@@H]1CCC[C@@H](Oc2cccc(F)c2)[C@@H]1O 585274768 ZJLDPMJRWHUVMR-KCZVDYSFSA-N 444.890 4.567 0 40 IJAB CC(C)(C)[C@H]1CC[C@](O)(CN2[C@@H](c3ccccc3)C[C@@]3(C)[C@@H](O)[C@@H](O)CCC[C@@H]23)CC1 585283324 NFWNTLYKJDGYBV-LPKPSGCPSA-N 429.645 4.681 0 40 IJAB Cc1cc(C(=O)N[C@H](CO)[C@H]2CCOC2)ccc1N[C@@H](C)c1cc(Cl)ccc1Cl 1546304643 LGEQMFREIYTVEY-WDUKFBBWSA-N 437.367 4.602 0 40 IJAB CNC(=O)[C@H](C)Oc1ccc(Br)cc1CNc1ccc(OC(C)C)c(C)c1 1655824864 JENOUKUCOSBDJK-HNNXBMFYSA-N 435.362 4.670 0 40 IJAB COc1ccc(-c2nnc(N3C[C@H](C)[C@H]4CCCC[C@H]43)n2CCCOCC(F)F)cc1 1768475262 NOMMGVDPATVLIB-PWIZWCRZSA-N 434.531 4.640 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NC3CCCCC3)cc12 878469 BWSDXFQANKFEGP-UHFFFAOYSA-N 434.609 4.749 0 40 IJAB COc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 1000710 OTRGSHLNICWZPW-UHFFFAOYSA-N 449.557 4.864 0 40 IJAB COc1ccccc1NCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1194332 QWSMVGJKFHYZAO-YBEGLDIGSA-N 435.368 4.729 0 40 IJAB CC(C)C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 3259723 OOHPOYNIOCXDGT-XMMPIXPASA-N 442.515 4.915 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 3468650 ZXVKPNJQEAKLNM-UHFFFAOYSA-N 436.368 4.820 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)Nc1ccccc1Cl 3584685 YDYHFKNPKLOHSZ-UHFFFAOYSA-N 434.245 4.521 0 40 IJAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 8753187 HQUDLZVNQVMGTL-GOSISDBHSA-N 445.494 4.784 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc3c(C)cc(C)cc3s2)c(F)c1F 8831123 TVBPMTGTLWLOFT-UHFFFAOYSA-N 443.447 4.605 0 40 IJAB CC[C@H](c1nnc(SCc2ccc(-n3cccn3)cc2)n1Cc1ccccc1)N(C)C 8880817 DDENCLMRZCHNRQ-JOCHJYFZSA-N 432.597 4.817 0 40 IJAB CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21 8959505 GPMBKNJTWLHJHE-UHFFFAOYSA-N 437.323 4.782 0 40 IJAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1 8961073 ORBWSHRDAQVOME-UHFFFAOYSA-N 438.505 4.659 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2 9197980 VDZSVGNDWJADFI-MOPGFXCFSA-N 427.961 4.509 0 40 IJAB CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c2ccccc21 9428100 JYOHOTAZQAGMLD-HKWRFOASSA-N 427.891 4.946 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 9507095 UUGSCHMCCGBKDE-UHFFFAOYSA-N 438.455 4.503 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(C4CC4)o3)n(-c3ccccc3)n2)cc1 9531903 PIELTRUBKSIBNV-UHFFFAOYSA-N 431.521 4.839 0 40 IJAB CCOc1c(Br)cc(C(=O)Nc2nc3ccc(F)cc3s2)cc1OC 9588312 FMLJLRLTZOYURL-UHFFFAOYSA-N 425.279 4.858 0 40 IJAB CCOc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)o2)cc1 9602391 NBFKNGVUEVWVOF-INIZCTEOSA-N 437.565 4.984 0 40 IJAB O=C(c1ccccc1)c1ccc(OCC(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1 9703562 PAUAHYVUOUKRTG-QFIPXVFZSA-N 435.545 4.566 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(F)(F)F)S(C)(=O)=O 10366007 KHTYNAUEUPVDDI-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)CC)c(Br)c1 10684202 CXAGNLUBOBVNEU-AWEZNQCLSA-N 433.346 4.557 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c3sc(C)nc23)c1 12232783 DDMKHYUESMEUPV-UHFFFAOYSA-N 449.561 4.751 0 40 IJAB CN(C(=O)c1ccc(F)cc1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12237232 PDYSLLNBQKDBRI-UHFFFAOYSA-N 435.524 4.915 0 40 IJAB CN(CCC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccccc1C(F)(F)F 12767327 VRUHXJLVNBWSMH-UHFFFAOYSA-N 448.272 4.911 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccs1 12769221 RARQGQFKKRBKLB-UHFFFAOYSA-N 447.560 4.557 0 40 IJAB O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccccc1Br 12822589 KGIJSEIOYRWEDI-UHFFFAOYSA-N 429.293 4.825 0 40 IJAB Cc1cc(-c2cc(O)nnc2C2CCN(C(=O)[C@H](c3ccccc3)C3CCCC3)CC2)on1 13226249 MAQZEUJOFBUNOJ-XMMPIXPASA-N 446.551 4.826 0 40 IJAB CCc1cc(C(=O)c2ccc(C)cc2)c(NC(=O)CN2CCN(c3ccccc3)CC2)s1 13511904 DMYATWVFBMOOOT-UHFFFAOYSA-N 447.604 4.611 0 40 IJAB Cc1nn2c(C)c(C(=O)Nc3ccc(F)cc3)nnc2c1-c1ccc(Br)cc1 13610784 QKUNXTIYTUQKDJ-UHFFFAOYSA-N 440.276 4.562 0 40 IJAB COc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1 14270656 KFFNQSIDDAQTGH-XNTDXEJSSA-N 443.528 4.708 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2nnc(CC(C)C)o2)cc2ccccc21 15881576 FGXHRWJHWQLBNN-UHFFFAOYSA-N 446.507 4.705 0 40 IJAB CCCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1 16060825 WKRWBEYARNSMSP-GFCCVEGCSA-N 436.364 4.699 0 40 IJAB CC(C)OC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@@H](C)C2 17094444 DJIJZVKZOQXTFP-CYBMUJFWSA-N 425.506 4.797 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]2C1 17987874 DCHFIUKDCSASNW-IAGOWNOFSA-N 428.410 4.803 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)CC1)N2 19214131 WBGUNZPNHRMHGT-JRGCBEDISA-N 446.542 4.505 0 40 IJAB CCOc1ccccc1CNc1ccc([C@@H]2c3ccsc3CCN2C(=O)COC)cc1 19520212 YXOGROSDBGGORB-RUZDIDTESA-N 436.577 4.879 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19578808 KXLVWDBEHHCPKM-LVXARBLLSA-N 436.621 4.845 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@H](c3ccc(-c4ccc(N)nc4)cn3)C2)ccc1F 19689281 PBBAYKOGYYYSOQ-QFIPXVFZSA-N 432.543 4.902 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)[C@@H]3CC(=O)Nc4ccccc43)c2)cc1 19690693 JDXHZAYNHCDYIX-RDGATRHJSA-N 441.531 4.855 0 40 IJAB O=C(CCCc1ccc(F)cc1)N1CCO[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 19693386 DBPBRGJIDNPLNR-OAQYLSRUSA-N 439.918 4.859 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@H](c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)s1 19767372 GBPLUNGAONJNIA-KRWDZBQOSA-N 438.528 4.566 0 40 IJAB CCc1nn2c(nnc3c(=O)n(-c4cccc(Cl)c4Cl)ccc32)c1-c1ccccc1 19821498 BOGNTPUJJYDRDW-UHFFFAOYSA-N 436.302 4.965 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859664 UIWOZCMINPITKI-SFHVURJKSA-N 442.968 4.674 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nc3ccccc3s2)C12CCCCC2 20738476 BHVJVYWPLPQDFK-NRFANRHFSA-N 449.576 4.824 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)NC4CCCCCC4)[nH]c(=O)c23)C1 21882592 BPQHLOYGRDAAQD-OAHLLOKOSA-N 429.630 4.907 0 40 IJAB CC(=O)N[C@@H](CC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccs1 32879138 XNAGFGIJHNSGIW-REWPJTCUSA-N 431.561 4.745 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 35361604 GDDGAZNOOMDCPW-DEOSSOPVSA-N 433.602 4.964 0 40 IJAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 36406061 SMIQCXYKJPZTIA-PGRDOPGGSA-N 436.515 4.547 0 40 IJAB O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)C1c2ccccc2Oc2ccccc21 43983724 RKWRAVQEBQITJD-UHFFFAOYSA-N 442.515 4.951 0 40 IJAB CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C(F)(F)F)c3)c2c1=O 48989616 UCUXJPBJDCYACX-UHFFFAOYSA-N 440.425 4.542 0 40 IJAB O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc2nsnc2c1 57312786 MKCLKQXFDPJPJG-UHFFFAOYSA-N 440.362 4.735 0 40 IJAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2nsnc2c1 57315821 MDXAJGOLJKQPIE-UHFFFAOYSA-N 431.502 4.626 0 40 IJAB CC(C)CCNc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12 57524049 YBVSDMXWSLHQHY-UHFFFAOYSA-N 437.569 4.692 0 40 IJAB O=C(CCn1cncn1)NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 58003714 XSANNKRXINNFFS-HSZRJFAPSA-N 435.531 4.765 0 40 IJAB COc1c(Br)cc(Br)cc1CNC1CC(C)(C)NC(C)(C)C1 61003151 NNOMVTJBQQYWOI-UHFFFAOYSA-N 434.216 4.619 0 40 IJAB O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2F)C1 72330546 WIKNMOMOZXXNER-KCWPFWIISA-N 431.555 4.923 0 40 IJAB CC(C)(C)OC(=O)Nc1cc(-c2c[nH]nc2[C@@H]2CCCN2C(=O)OC(C)(C)C)ccn1 72357485 PYTVNVFNNFZBFL-INIZCTEOSA-N 429.521 4.891 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 72380032 VWWZQSKYJHXXDB-GOSISDBHSA-N 447.489 4.868 0 40 IJAB Cc1ccc(C(=O)CCC(=O)CCC(=O)N(C)Cc2ccc(Br)s2)s1 84205046 AQMXVYPIPJRGTA-UHFFFAOYSA-N 442.400 4.851 0 40 IJAB O=C(COc1ccc(Br)cc1)N(CC(F)(F)F)[C@@H]1CCCc2cccnc21 95462410 HGZOSZZBUUREDF-MRXNPFEDSA-N 443.263 4.691 0 40 IJAB O=C(Cc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 100219394 DBMQZAIOTNKZII-TYKWCNGQSA-N 426.520 4.918 0 40 IJAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)[C@H](C)NC(=O)c1ccc(Br)s1 106866100 LQAVQFOHVRVYFG-USXIJHARSA-N 449.414 4.814 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 222635673 LIGGCLSGXNXRRM-GFCCVEGCSA-N 445.799 4.902 0 40 IJAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 223035206 MZNJHMSTOIBUFB-LJQANCHMSA-N 429.904 4.523 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223285218 SKKGUELZRUDJIY-LJQANCHMSA-N 439.408 4.780 0 40 IJAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223322994 LUTNSABCKBNJIU-IGKWTDBASA-N 449.576 4.892 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 223506072 BLFCGWJHPLLUFY-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB COc1cccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c1 223571958 YFHSGSPPWZFUCD-UHFFFAOYSA-N 446.613 4.530 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1 223868294 FXZDICWZTALWDS-GOTSBHOMSA-N 430.508 4.894 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c1 224144772 MLYUULQDPPRTDE-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224408827 PKGKMIXHOBYPDP-GOTSBHOMSA-N 430.508 4.894 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NCCC3CCCCCC3)cc2)cc1 224428198 IRICSAPZMAJVMT-UHFFFAOYSA-N 442.625 4.906 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)ccc1C 224631574 JSBYOLJFLSCLGP-DEOSSOPVSA-N 436.596 4.591 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1F 224894858 NCLXRNKSVNOZCA-TZYHBYERSA-N 436.556 4.687 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 225254624 AVZFSEKNPVYIPI-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB COc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225651725 OWSUJWXMVYDSTQ-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccccc3)CCCC2)c1 257232205 GJVGQEDSRLQIKF-HSZRJFAPSA-N 442.563 4.910 0 40 IJAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)Nc3nccs3)CCOCC2)cc1 257250705 JNRGDBGYZBWRDX-UHFFFAOYSA-N 426.513 4.936 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3cccnc3C)CC2)on1 257276683 NUSDBUQGWNUGDP-WGSAOQKQSA-N 433.556 4.971 0 40 IJAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F 408646557 PNZFYFGACVUWMR-UHFFFAOYSA-N 436.430 4.559 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 408665163 UZVOYDYWLHHPBL-UHFFFAOYSA-N 446.503 4.712 0 40 IJAB COCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408691980 AKEMUBVGBICJLB-UHFFFAOYSA-N 439.730 4.661 0 40 IJAB CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=C2/SC(=O)NC2=O)c1Cl 408807357 BYXKNQJPXXYGTO-YRNVUSSQSA-N 427.265 4.831 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 408908958 ZJRWHPJNEOXTCF-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(Cl)cc2C)cc1 409025553 RXJDWSFBDQQSLU-UHFFFAOYSA-N 449.016 4.991 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccccc1 409029010 WWQWYUCSTFKRIA-UHFFFAOYSA-N 440.590 4.805 0 40 IJAB CSc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 409237883 XRUHGEUBTLZFDP-UHFFFAOYSA-N 432.611 4.591 0 40 IJAB CCC[C@@H](C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409259767 DZPPKBYQGKVBHE-OAHLLOKOSA-N 443.396 4.802 0 40 IJAB Cc1cccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 409272671 RLGYLERECUCIJL-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1 687613 ALARQVTTWRFUFH-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB COc1ccc(Cl)c(NC(=O)c2cc(Br)cc(Br)c2O)c1 813248 AUVFIPVRNUCUSS-UHFFFAOYSA-N 435.499 4.832 0 40 IJAB O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(I)cc1 989433 CWIJMXCRPKYNCO-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 1019551 AUVJSPNSTYUXKM-CHWSQXEVSA-N 433.291 4.851 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccccc2O)cc1 1223795 JEATZGPMCRZPDP-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1 2402674 UIUYQMVXMSNAOQ-UHFFFAOYSA-N 434.521 4.745 0 40 IJAB CC[C@H]1CO[C@](C)(CCC(C)C)N1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2722907 LTPADVPULKMICK-QMHKHESXSA-N 427.570 4.621 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)NC2CCCC2)c1C 2762253 FTWBVLZXCNOCQU-UHFFFAOYSA-N 434.945 4.811 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 3261260 MLZQNWZHEAPLOX-MRVPVSSYSA-N 438.094 4.644 0 40 IJAB O=C(CCc1nc2ccccc2s1)OCc1nnc(-c2ccccc2Br)o1 3333826 HIWJIYIWLHAIPN-UHFFFAOYSA-N 444.310 4.785 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCc3ccccc3)cc12 6321955 SZUIWINEGOKOSI-UHFFFAOYSA-N 445.588 4.857 0 40 IJAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N(C)Cc2ccccc2N2CCOCC2)cc1 8133156 HKKRXFZASFYDGD-SANMLTNESA-N 429.564 4.643 0 40 IJAB CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1cccc2ccccc12 8565676 WOJSKVCVIGUWNI-LVWGJNHUSA-N 435.277 4.857 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(F)cc2)cc1 8595782 VGHIMCGNYSTFGE-JOCHJYFZSA-N 431.423 4.735 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239239 DDHPODDYMWGTPG-MOPGFXCFSA-N 445.951 4.729 0 40 IJAB COc1cc(CN(C)C(=O)c2ccc(N3CCCC3=O)cc2)ccc1OCc1ccccc1 9256393 UQHQPPMAEXIAAR-UHFFFAOYSA-N 444.531 4.673 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccncc2)N1Cc1ccccc1 9309734 DROLWBBJECMUFJ-HXUWFJFHSA-N 447.288 4.696 0 40 IJAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)ccc4C)nn23)cc1 9415228 LTVXMWDDXOJWFZ-UHFFFAOYSA-N 433.537 4.538 0 40 IJAB O=S(=O)(c1ccc(Oc2ccc(-c3nc4ccccc4s3)cc2)nc1)N1CCCC1 9492443 FRYQJXCLILZLRN-UHFFFAOYSA-N 437.546 4.935 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 9908883 USXHSTCKJOSQSA-UHFFFAOYSA-N 447.482 4.847 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C)c(-n2cccc2)c1 10228101 OJISNRIBYULAMX-UHFFFAOYSA-N 434.927 4.728 0 40 IJAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)C1CCN(C(=O)c2cccs2)CC1 10322113 OWPSUGNUIITCBM-UHFFFAOYSA-N 430.533 4.554 0 40 IJAB CCCCCNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10333952 WHWDDFUTRDUBOF-UHFFFAOYSA-N 443.396 4.880 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC1CCCCCCC1 11118352 KFGALDUMHMHAGA-UHFFFAOYSA-N 426.582 4.654 0 40 IJAB CCOc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1Br)O[C@@H](C)C2 11571466 ZWYHGKCANFYEKQ-NSHDSACASA-N 440.721 4.842 0 40 IJAB CSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 11913707 VTIMUBGNIHPXIR-JTSKRJEESA-N 435.545 4.856 0 40 IJAB O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=S)N1c1ccccc1 12558359 BYGFOIIQHVUPMM-JCMHNJIXSA-N 440.503 4.941 0 40 IJAB CCc1ccc(N2C(=O)C[C@]2(/C=C/c2ccccc2OC)C(=O)NC2CCCCC2)cc1 12638873 LHSKLRBUDSBRML-YJUNHESCSA-N 432.564 4.895 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(C)cc1F)CC2 12978586 CTBACGOYAGUMSP-AREMUKBSSA-N 434.511 4.738 0 40 IJAB CC(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1 13112464 LOHZFZWEOQASQT-UHFFFAOYSA-N 436.585 4.507 0 40 IJAB COC(=O)c1ccc([C@@H]2NC(=O)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2)cc1 13115218 GUILQLGWUIKXRN-QHCPKHFHSA-N 441.487 4.657 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccccc1)S(C)(=O)=O 13711311 HZVKNRLVRKGGNN-INIZCTEOSA-N 434.867 4.542 0 40 IJAB O=S(=O)(c1ccc(N[C@@H](c2ccc(F)cc2)c2cccs2)nc1)N1CCCCC1 14169820 MAEOXCYQVQBBJJ-NRFANRHFSA-N 431.558 4.658 0 40 IJAB Clc1ccccc1OCc1nnc(SC[C@@H]2COc3ccccc3O2)n1C1CC1 14201373 ONLBWVQGBVNYIK-HNNXBMFYSA-N 429.929 4.778 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1 16788672 WUGVCABBTVLSRT-UHFFFAOYSA-N 430.533 4.792 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)N1CCC(c2nc(-c3ccsc3)cc(=O)[nH]2)CC1 19376019 IZSVBIRZLVSXLO-UHFFFAOYSA-N 446.576 4.709 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N[C@H]3CCC[C@@H](C)[C@@H]3C)cc2)cc1 19646509 YAJYPWFLDBNJMO-XFQAVAEZSA-N 447.626 4.607 0 40 IJAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(OCC)cc(OCC)c2)cc1 19647273 MXJGMUMKTHXTDK-UHFFFAOYSA-N 448.519 4.903 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 19680904 NPPATYCYSYGESD-UHFFFAOYSA-N 435.749 4.902 0 40 IJAB Cc1ccc(C2(C(=O)N(C)Cc3cc(N(C)C)nc([C@H]4CCCCN4)n3)CCCCC2)cc1 19709880 YMQIKUHGNQRXFG-HSZRJFAPSA-N 449.643 4.526 0 40 IJAB COc1ccc([C@H]2C[C@@H](NC/C(C)=C/c3ccccc3)CC[C@]23CCC(=O)N3)cc1OC 19740324 WYMDAPOVCIGGKP-UFCIUPLRSA-N 434.580 4.682 0 40 IJAB Cc1cccc(CC(=O)N2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)c1 19764773 WSQAPVVPIGEUEU-HSZRJFAPSA-N 446.526 4.781 0 40 IJAB COC(=O)C[C@H](N[C@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1ccc(C)cc1C 20058058 ULHXJLRJVKEGRM-AZGAKELHSA-N 446.522 4.991 0 40 IJAB CC[C@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20447952 KISBDVVASDWMIX-HNNXBMFYSA-N 446.594 4.572 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449510 FWBWOTGWBWCIIW-AWEZNQCLSA-N 444.915 4.871 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1ccccc1OCc1cc(=O)n2cccc(C)c2n1 21156869 PPXZUCXSDAKDBR-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB CCc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 22277138 XXHDDMHCKSZLBP-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB O=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1ccc2c(c1)OC1(CCCCC1)O2 22703973 OFMVGFHHUKNBDT-UHFFFAOYSA-N 428.539 4.739 0 40 IJAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 24609549 DDPMRXHEZBLSLZ-UHFFFAOYSA-N 448.588 4.843 0 40 IJAB CCOc1cc(/C=C(\Cl)c2nnc(C(=O)NCc3ccc(C)cc3)s2)ccc1O 24754287 RAZWANXFFPWBTM-YBEGLDIGSA-N 429.929 4.618 0 40 IJAB O=C(Nc1ccccc1)C1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 24856837 MXKDNTBPEZJUSQ-UHFFFAOYSA-N 430.430 4.606 0 40 IJAB O=C(NCc1coc(-c2cccs2)n1)c1cn(-c2ccccc2)nc1-c1cccnc1 26065846 ABMMTLWAAOYJDA-UHFFFAOYSA-N 427.489 4.581 0 40 IJAB CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 28208709 YWYCQUDNBXSOKF-UHFFFAOYSA-N 448.588 4.962 0 40 IJAB O=C(/C=C/c1ccc(SC(F)(F)F)cc1)NC[C@@H](c1cccs1)N1CCOCC1 29846869 XUDAHTWJZKYCSP-JZLODUJNSA-N 442.528 4.563 0 40 IJAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1 30865793 ZEEOONBQCBCXTI-HNNXBMFYSA-N 438.952 4.535 0 40 IJAB CCN(CC)c1ccc2c(c1)Oc1cc(O)c(C(=O)O)cc1[C@@]21OC(=O)c2ccccc21 31361969 LJYFQGHCZXNILU-VWLOTQADSA-N 431.444 4.505 0 40 IJAB in-vitro COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(F)cc2s1 32125296 OOXROGPGYBZIGW-UHFFFAOYSA-N 430.313 4.878 0 40 IJAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1 32127521 KZUSRHUATRFJAN-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB Cc1occc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 32747756 JOUVWQCNZOOMEM-UHFFFAOYSA-N 425.293 4.948 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1C 38486867 PHYXFZTWQRSXTF-UHFFFAOYSA-N 446.511 4.531 0 40 IJAB CNC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 40047222 KQVASBZQKXSMMV-UHFFFAOYSA-N 426.476 4.914 0 40 IJAB CCCCCCn1c(S(=O)(=O)Cc2noc(-c3ccsc3)n2)nc2ccccc21 40152127 XYKZXERJWZLPBG-UHFFFAOYSA-N 430.555 4.702 0 40 IJAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 40717554 LQSHVCPTHYAYKD-UHFFFAOYSA-N 437.584 4.813 0 40 IJAB O=C(CCc1nc2ccccc2o1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57327297 GNLFUIHOCVCTRM-UHFFFAOYSA-N 440.547 4.721 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1 58148588 CYFMIWYPWMBOQZ-AWEZNQCLSA-N 447.516 4.633 0 40 IJAB Cc1ccc(NC(=O)CN2CCC[C@H]2[C@@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1 58434844 ZMFJFVWMLQEKEL-QPPBQGQZSA-N 426.004 4.964 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3sc4ncccc4c3N)n2C2CC2)cc1 64370087 VAABCNCHBOBKFF-UHFFFAOYSA-N 437.550 4.551 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3cc(C)[nH]c3c2=O)cc1 67237109 GWGYWXWZBWCFFZ-UHFFFAOYSA-N 432.549 4.678 0 40 IJAB COc1ccc(Cl)cc1/N=c1\oc2ccc(Cl)cc2cc1C(=O)NC[C@H]1CCCO1 67293082 ZNZSONRWKAABOH-ZLXSMEDCSA-N 447.318 4.889 0 40 IJAB CC(C)CC(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3ccccc3F)CC2)o1 72344938 FQPMAMJUMQDKCQ-NRFANRHFSA-N 428.552 4.688 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@@H](c4cc(Nc5ncccc5C)cc(C)n4)C3)nc2c1 72374996 XPHVILDLVRCISC-HXUWFJFHSA-N 440.551 4.813 0 40 IJAB COc1cccc(-c2nnc(SCc3nnc(-c4ccco4)o3)n2Cc2ccco2)c1 89471399 RUPIRDAFRYWQRZ-UHFFFAOYSA-N 435.465 4.530 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 118915633 YHGXHXTZNBXLKF-QPRFMUFBSA-N 430.629 4.877 0 40 IJAB in-vitro Cc1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc2)cc1 205706115 IUQPDPATISIQSL-UDWIEESQSA-N 425.506 4.562 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(C)c1 220259384 MXYSTGRLPIEBSI-GJZGRUSLSA-N 443.396 4.642 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1cccc(C)c1 222774725 KVKSPROTSYSUFJ-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 223081052 LSCXPXIDXNOQKM-FQEVSTJZSA-N 445.003 4.978 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 223115123 YSMJETUPDMGFDT-AREMUKBSSA-N 444.575 4.622 0 40 IJAB CCc1ccc(OCC(=O)NCCOc2cccc3ccccc23)c(Br)c1 223543170 IWSJUDPAIOYAMD-UHFFFAOYSA-N 428.326 4.739 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1 223814468 XHFJFXIWWCZXAJ-GOSISDBHSA-N 428.960 4.503 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 223844155 ATEDWIPLKJSLES-IRXDYDNUSA-N 432.368 4.788 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 223871559 SENGYUCHYAEHMZ-IBGZPJMESA-N 426.576 4.999 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)cc1Cl 223937088 XOIMMSADSATKPA-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 223966353 WTROMTZTEAWWLP-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C 224053822 TWNWUXOVSHTQNG-SFHVURJKSA-N 430.589 4.699 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224167619 VIMMKIIBHZYSSF-IBGZPJMESA-N 430.589 4.557 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c(C)c1 224175738 XGGHXGMINRIHEZ-SFHVURJKSA-N 440.540 4.759 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccccc2Cl)c1 224486589 FBLSELUHTNIITB-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 224593312 YVVZYESECXITJO-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)cc1C 224726321 MTIAAHRHDUFBIZ-GOSISDBHSA-N 445.401 4.550 0 40 IJAB COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccccc4)CC3)o2)cc1 224912349 LDDITNMNCRHJDO-UHFFFAOYSA-N 439.515 4.980 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)c1 225640881 CIKGKMGFCOMXDY-YADHBBJMSA-N 436.606 4.761 0 40 IJAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(=O)OC 225778562 LAHXWKMXTXUFMD-INIZCTEOSA-N 445.943 4.991 0 40 IJAB COc1ccc2[nH]cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccc(F)cc5)o4)C3)c2c1 257256154 KKHBJURMTWXDAM-KRWDZBQOSA-N 433.483 4.914 0 40 IJAB CC(C)(CC(=O)O)CC(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1 257344597 ZXYMFGDYUQNUSU-XCLQVSSVSA-N 449.975 4.697 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408597408 VEMMGLJUEHNPLU-LJQANCHMSA-N 449.359 4.522 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]21 408666911 AHBHIVFSWCUDTF-YDGZCJQPSA-N 440.421 4.659 0 40 IJAB O=C1N/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1c1cccc(Cl)c1 409067771 PUWIAOPETCDFEY-AWNIVKPZSA-N 428.069 4.559 0 40 IJAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CCOC)C3=O)o2)cc1 409202185 PTVYLYYTFJDGFU-XMHGGMMESA-N 429.494 4.586 0 40 IJAB O=C1S/C(=C/c2cc3ccccc3oc2=O)C(=O)N1Cc1cccc(Br)c1 409344086 GOQTTZLTDNCKGU-LICLKQGHSA-N 442.290 4.792 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1c(C)cccc1C 409349466 QGXXWWRGIFMVIU-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB CCOc1cc2nn(-c3cc(C)c(Br)cc3C)nc2c(Br)c1N 575414774 HOOGHXPTKMXLLW-UHFFFAOYSA-N 440.139 4.543 0 40 IJAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1ccc(F)cc1F)C2 643559325 FRPFGBSFYROGAY-RUZDIDTESA-N 442.506 4.570 0 40 IJAB CN1CCCCN(C(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562291 OGHJRGUFRBBTQX-GGAORHGYSA-N 442.506 4.663 0 40 IJAB O=C(NCCc1ccc(-c2cccs2)s1)C(=O)Nc1ccc(OC(F)(F)F)cc1 1889295573 MZKGCBLQIFXJLF-UHFFFAOYSA-N 440.468 4.673 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 885044 MFMDCKONIGVTPU-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 900204 VECZZUYURGYYNU-UHFFFAOYSA-N 445.548 4.518 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 914553 BTJPATDKPLSHSY-UHFFFAOYSA-N 438.574 4.598 0 40 IJAB CCOC(=O)c1ccc(NC(=S)N2CCS[C@H]2c2c(F)cc(F)cc2F)cc1 1101474 HXTOFUGBRUCIFV-KRWDZBQOSA-N 426.485 4.725 0 40 IJAB CCCCc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 3015408 LMJQNMRSXKHUEB-UHFFFAOYSA-N 445.563 4.818 0 40 IJAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)c1 5949461 ZZXUNOLJRHRULM-UHFFFAOYSA-N 443.547 4.608 0 40 IJAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1 6250864 ZSUHWPCPDKNNLQ-HNNXBMFYSA-N 448.466 4.997 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccc(F)cc3)cc2c1 6281516 VEINYEVONLNLJQ-UHFFFAOYSA-N 432.524 4.770 0 40 IJAB CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 8444576 LJFLXWUVAAVKBK-FZCLSBEQSA-N 427.522 4.666 0 40 IJAB COc1cccc(-n2c(-c3ccccc3F)nc3c(cnn3-c3ccc(C)cc3)c2=O)c1 8595151 MMMUPHMAKAEKDW-UHFFFAOYSA-N 426.451 4.695 0 40 IJAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(c2ccccc2Cl)CC1 8861993 KPTHKJISRJKPSY-UHFFFAOYSA-N 446.938 4.529 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1 9233110 GIFIIUSKYMFFBP-UHFFFAOYSA-N 448.548 4.846 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cc(C)cc(C)c1)S2 9239601 GURQFIFTQAWUAU-YADHBBJMSA-N 435.597 4.808 0 40 IJAB O=C1c2ccccc2N[C@H](c2c[nH]nc2-c2cccs2)N1Cc1ccc2c(c1)OCO2 9364734 KWGXGIZJUAJNJV-QFIPXVFZSA-N 430.489 4.634 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N[C@@H]1CCCc2ccccc21 9463500 JEKDMKUEGUNRHY-JOCHJYFZSA-N 441.560 4.615 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N3CCc4sccc4[C@H]3c3ccccc3)ccc12 9477834 QLKHYXRYPVKFFR-RUZDIDTESA-N 431.513 4.716 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 9524417 MZYDKDGLYDCDHP-UHFFFAOYSA-N 436.558 4.855 0 40 IJAB CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccc(F)cc1 9608636 MXCQOUBWDTUHGV-FQEVSTJZSA-N 438.528 4.870 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 9631225 GDLCVURJTTWYQT-UHFFFAOYSA-N 446.459 4.656 0 40 IJAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC(=O)NCc1ccco1 9631756 SLDYXYNEGRLNQH-UHFFFAOYSA-N 433.489 4.720 0 40 IJAB CC(=O)c1ccc(N2C(=O)N(Cc3cccc(Cl)c3)c3ccccc3S2(=O)=O)cc1 9663803 PHXKVZITLYJSMY-UHFFFAOYSA-N 440.908 4.878 0 40 IJAB O=C(Nc1ccccc1N1CCOCC1)c1cn(Cc2ccccc2)nc1-c1cccs1 9716842 CBEMOVZRKMEQKJ-UHFFFAOYSA-N 444.560 4.749 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)on2)cc1 9780828 VTZQZJUHIIVXTH-NRFANRHFSA-N 433.508 4.587 0 40 IJAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1 9855868 BCPPIZILZDEEMF-UHFFFAOYSA-N 442.490 4.881 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCC[C@H]2CCCC[C@H]21 10109590 SFZMVWHONSOLBC-IFMALSPDSA-N 447.608 4.662 0 40 IJAB COc1ccc(C(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCO4)oc3ccccc23)cc1 10246789 PZHOBTSTTQDBJZ-UHFFFAOYSA-N 430.416 4.675 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 10449869 SPKFRCVPKQZRNV-INIZCTEOSA-N 440.952 4.757 0 40 IJAB COc1ccc(C2(CNCc3cc(-c4ccc(Cl)cc4)c[nH]c3=O)CCOCC2)cc1 12187481 YBWPOMMVNNGYIU-UHFFFAOYSA-N 438.955 4.542 0 40 IJAB O=C(Nc1ccc(-c2nc(CN3CCOCC3)cs2)cc1)C12CC3CC(CC(C3)C1)C2 12374737 YCYMBZCRTPEZFE-UHFFFAOYSA-N 437.609 4.797 0 40 IJAB Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc(-c3ccc(F)cc3)cs2)n1 12442074 DDWJQUHZCUAAQP-UHFFFAOYSA-N 446.463 4.802 0 40 IJAB CCOc1cc(C(=O)N(CC)CC(=O)Nc2c(Cl)cccc2Cl)ccc1OC 12481651 RBKOKYANVPLJIO-UHFFFAOYSA-N 425.312 4.502 0 40 IJAB COc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c(Br)c2)c1 12554477 GSEWLSJDPKKIBR-FQEVSTJZSA-N 425.282 4.934 0 40 IJAB COc1ccc([C@H](NC(=O)COc2ccc(Br)cc2)c2ccccc2)cc1 12978090 BNJLCLJAPCHTOO-JOCHJYFZSA-N 426.310 4.742 0 40 IJAB COc1ccc(Cl)cc1-c1nn(CN(C)Cc2nc3ccccc3s2)c(=S)[nH]1 12990356 JRBOFVVQBSIIRI-UHFFFAOYSA-N 431.974 4.969 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2F)cc1 13026552 RVUCAOJTWWMTRS-HSZRJFAPSA-N 436.483 4.874 0 40 IJAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CCc2ccccc21 13113178 VBAJKQYGXHQACM-OAHLLOKOSA-N 429.549 4.831 0 40 IJAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2ccccc2)c1 13758652 WTGWVVNWSIZOJE-ZRBLBEILSA-N 448.906 4.708 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccc(F)cc1 14904531 OGOACDDLEXEMRV-DROCLJBVSA-N 443.503 4.885 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1 15979198 NOFXIBIPZGISKN-UHFFFAOYSA-N 445.515 4.957 0 40 IJAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)[C@@H]1C 15981456 QOFRJFYRVAOCNS-ZOCZFRKYSA-N 427.928 4.669 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccccc2F)c1 16128244 VARNNSDTHVYYCG-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CCOC(=O)c1c(CN2CCC(C(=O)OCC)CC2)nc2ccccc2c1-c1ccccc1 16476263 ZSZXUKBSLMOXAK-UHFFFAOYSA-N 446.547 4.854 0 40 IJAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccc(N2CCCC2)cc1 16763834 QHOVJHMLJIYEOQ-UHFFFAOYSA-N 428.608 4.994 0 40 IJAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1 17095114 OICXURZJNDQTGC-UHFFFAOYSA-N 426.731 4.568 0 40 IJAB COCC(=O)N[C@H](c1ccccn1)C1CCN(Cc2cccc(-c3cccc(F)c3)c2)CC1 19593001 BADVNBMYWJCSHO-MHZLTWQESA-N 447.554 4.604 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(C)cc1 19818594 BZOGSPRLFYSGHD-BJKOFHAPSA-N 439.515 4.660 0 40 IJAB CC(C)c1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3Cc1ccccc1Cl)C(=O)N2C 32105871 CLYVKDGUZROTRI-XMMPIXPASA-N 434.927 4.962 0 40 IJAB CCCN(CCC)C(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 33797401 TXKSOUSMZOMWQS-UHFFFAOYSA-N 428.476 4.768 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)cc1 35312164 QHLGGXVQUUHRCZ-UHFFFAOYSA-N 442.544 4.910 0 40 IJAB Cc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(C)cc3F)n3c2nc2ccccc23)cc1 39964004 FYQGPTBNQZXWDM-HSZRJFAPSA-N 442.494 4.909 0 40 IJAB COc1cc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)cc(OC)c1O 40267980 JWPGZVPGYVXQEX-AWEZNQCLSA-N 442.855 4.675 0 40 IJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 44900832 ZVODOUXYPHDVQF-XUZZJYLKSA-N 432.520 4.545 0 40 IJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 44900834 ZVODOUXYPHDVQF-QPPBQGQZSA-N 432.520 4.545 0 40 IJAB Cc1oc(C)c(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1Br 57986233 YOEQEJYMKXQWLE-UHFFFAOYSA-N 435.299 4.806 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2cccc(C)c2C)n1C 59176256 OSCZPJZILCGCQU-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C(C)=O)cc3)c2c1=O 65113482 DRFVWYSAKQDWAG-UHFFFAOYSA-N 442.519 4.506 0 40 IJAB COc1ccc(C2(O)C[C@@H]3CC[C@H](C2)N3Cc2c(C(F)(F)F)[nH]c3ncccc23)cc1 72393366 USFXCQGKFCHWTM-XVQYUUQNSA-N 431.458 4.605 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3cccc(C)c3)no2)CCN(Cc2cccc(O)c2)CC1 72393962 UKKYUWIAJJCBBK-UHFFFAOYSA-N 434.536 4.744 0 40 IJAB O=C(/C=C/c1cccs1)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O 89814384 BJSGHHPBSQQLMQ-JXMROGBWSA-N 434.926 4.560 0 40 IJAB CC(C)(C)OC(=O)COC[C@H](CCCCOCc1ccccc1)NC(=O)OC(C)(C)C 95080029 XXJJXELUSPCASI-FQEVSTJZSA-N 437.577 4.625 0 40 IJAB in-vitro COc1cc(OC)cc(-c2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4)cc3o2)c1 98086943 XIVHNGVTEHKQIW-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102164644 VWCIYGPHGXASEG-SAKMYQHLSA-N 441.549 4.894 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]2C1 102519477 DCHFIUKDCSASNW-DLBZAZTESA-N 428.410 4.803 0 40 IJAB COc1ccc([C@@H]2C3=C(O)C[C@@H](/C=C/c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 102712383 UAQNUKKWBAOTLT-NELULTBKSA-N 428.492 4.906 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)N[C@@H](C)[C@H]4C[C@H]5CC[C@H]4C5)c23)c1C 104070659 KOWNOLZIVWITDV-QXRTWZOPSA-N 433.556 4.847 0 40 IJAB CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)c1ccc(OC)cc1 107580231 RFCDUBURBHHYGS-UHFFFAOYSA-N 439.581 4.774 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O 138820367 SNEFXFCDBBEQNJ-UHFFFAOYSA-N 425.271 4.847 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 223222869 PURAVILKWAFHSM-LJQANCHMSA-N 430.976 4.833 0 40 IJAB Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224050710 RALQCHMKNXBVTC-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB O=C(NCc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224092226 WUYQJWFBBZERPD-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)ccc1NC(=O)C(C)C 224099577 JJDZCBCWELSMIN-VXKWHMMOSA-N 433.581 4.500 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2cccc(F)c2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224102151 OTBZYIYCLASTHZ-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@H](C)C(=O)NCC(C)C 224139890 NPOXRSMCOVRBLJ-LJQANCHMSA-N 430.589 4.557 0 40 IJAB CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 224171072 ZABXRPJOVZDUJH-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 224390769 VGTQZWOCQDXKEG-VWLOTQADSA-N 446.566 4.923 0 40 IJAB O=C(O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 225027217 KHHPUPUODZVNMV-YADHBBJMSA-N 433.533 4.955 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 225390282 IGGQNPPWIVGNIY-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 225574062 WJKANGCQTSOPNY-FQEVSTJZSA-N 440.559 4.623 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1 225582371 WJVWBAWJTPTPCU-UHFFFAOYSA-N 432.923 4.815 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225586231 FYEXNZFJQGUDTO-RXVVDRJESA-N 430.976 4.749 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 225587367 ZYRPIPXKHBOTRO-SANMLTNESA-N 428.576 4.622 0 40 IJAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc[nH]1)Nc1cccc2ccccc12 225698778 PWZRPRZNFCRGRY-BJKOFHAPSA-N 441.560 4.564 0 40 IJAB CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(N3CCCC3=O)cc2)cc1OCC 225751363 IJMQLXXATXILOT-MRXNPFEDSA-N 427.570 4.658 0 40 IJAB COC(=O)C(=Cc1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1)C(=O)OC 409049099 WFVXNURVBXXOAA-UHFFFAOYSA-N 429.683 4.955 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 409385050 GVBXUAMGOHULMT-UHFFFAOYSA-N 430.533 4.933 0 40 IJAB CN1C[C@H](NC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(F)cc2)CCC3)CCC1=O 524114290 YICQSZCOBKLYSC-XLEPWJDSSA-N 443.522 4.601 0 40 IJAB CC(=O)c1cc(Br)cc(F)c1OCc1nc(O)c2oc3ccccc3c2n1 558131026 BHRNBINPVJVEMJ-UHFFFAOYSA-N 431.217 4.765 0 40 IJAB CCN1CCCCCCN(C(=O)c2cscn2)[C@@H](C(C)C)COc2ccccc2C1=O 643584937 XIAPSIYYEYPRHM-OAQYLSRUSA-N 443.613 4.725 0 40 IJAB Cc1noc(C2(NC(=O)Nc3ccc(OCCCOc4ccccc4)c(Cl)c3)CC2)n1 1664941144 MTHVYCOCNKHIIZ-UHFFFAOYSA-N 442.903 4.690 0 40 IJAB COC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2[C@H]1c1cccc(Br)c1 628953 PYPZXWVDLJAFHU-IBGZPJMESA-N 426.314 4.878 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(Cl)cc1Cl 825518 UCOQBZBJDUHPLU-UHFFFAOYSA-N 431.039 4.918 0 40 IJAB COc1cccc(CN(Cc2ccco2)[C@H](c2nnnn2Cc2ccc(F)cc2)C(C)C)c1 1346045 RFMJBIUSDAUXOY-DEOSSOPVSA-N 449.530 4.862 0 40 IJAB COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1371277 BDDYJUKXKGNFCW-UHFFFAOYSA-N 431.492 4.981 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)c1ccco1)c1ccc(F)c(Cl)c1 1379993 CVQSJFQSLRIEOI-OAQYLSRUSA-N 441.890 4.914 0 40 IJAB CC(C)NP(=O)(OC1CC(C)(C)N(O)C(C)(C)C1)OC1CC(C)(C)N(O)C(C)(C)C1 1556660 NFAOJAZERDITBJ-UHFFFAOYSA-N 449.573 4.947 0 40 IJAB O=C(NC[C@@H](O)c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1 2119752 IPSYELIPXCQDCR-HSZRJFAPSA-N 425.463 4.986 0 40 IJAB biogenic CCCCCCn1c(N)c(C(=O)NCCc2ccc(OC)cc2)c2nc3ccccc3nc21 2427664 TVFQMIKYDCGXDU-UHFFFAOYSA-N 445.567 4.728 0 40 IJAB Cc1ccc(-n2ncc3c2ncn2nc(-c4cc5ccccc5cc4O)nc32)cc1Cl 2441149 KLZIOLTUCCWCQX-UHFFFAOYSA-N 426.867 4.951 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C3=O 2704095 IQLISJVTHBTEPX-HSZRJFAPSA-N 443.430 4.715 0 40 IJAB CCN1C(=S)N[C@@H](c2ccccc2OC(F)F)C(C(=O)Nc2ccccc2C)=C1C 3301432 QBJBOTFXDGDEDZ-IBGZPJMESA-N 431.508 4.760 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(F)cc2)c1 3412502 LURNTUGBKUXGRZ-UHFFFAOYSA-N 446.931 4.624 0 40 IJAB CCN(C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1 3431398 WWUJEHDXNSMXGL-LJQANCHMSA-N 443.572 4.979 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 8965865 JPPYKQJFNSHLIQ-UHFFFAOYSA-N 430.533 4.886 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)c(Br)c1 9031562 XETOYOFIINQOSM-UHFFFAOYSA-N 444.329 4.624 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1 9238254 YZOGMPNPODSHME-RTWAWAEBSA-N 427.533 4.651 0 40 IJAB Cc1cccc(NC(=O)CSc2ncnc3c2oc2nc4c(cc23)COC(C)(C)C4)c1 9348105 QACJRCSRGQLBKR-UHFFFAOYSA-N 434.521 4.662 0 40 IJAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCN(C(=O)c2ccc(F)cc2)CC1 9494410 ZRFUJOKSXSJEJW-UHFFFAOYSA-N 427.476 4.579 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)Nc4ccccc4N4CCOCC4)sc32)cc1 9716797 CDWAJLKZGVEMJC-UHFFFAOYSA-N 446.576 4.852 0 40 IJAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1ccc(F)cc1 9834616 OXTWBEXAWVSWQT-UHFFFAOYSA-N 449.463 4.654 0 40 IJAB CCOC(=O)c1ccccc1NC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 9876882 FWGRBFBCJCAKQM-UHFFFAOYSA-N 438.380 4.689 0 40 IJAB COc1ccc2oc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c(C)c2c1 9985142 CPYDCWQJIHIYBN-UHFFFAOYSA-N 442.777 4.613 0 40 IJAB Cc1cc(CSc2ncccc2C(=O)NCC2(N3CCCCC3)CCCCC2)no1 10218140 NFWOEXZHOZLOCR-UHFFFAOYSA-N 428.602 4.589 0 40 IJAB O=C(CCc1ccc2c(c1)OCO2)Nc1nc(-c2ccc(Br)s2)cs1 10574408 DATWQNFVQLQSFU-UHFFFAOYSA-N 437.340 4.934 0 40 IJAB COc1ccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCCCC2)cc1 12062320 LBTPVRMBNQOKOT-UHFFFAOYSA-N 439.581 4.619 0 40 IJAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)/C=C\c3ccccc3)n2)cc1OC 12442273 DOCOFJLHBBXLCV-XFXZXTDPSA-N 446.532 4.973 0 40 IJAB COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1 12583183 YNPRWONCPDCBPU-QFIPXVFZSA-N 432.476 4.766 0 40 IJAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 12634428 ZSMCXHQHHLNBJP-MRXNPFEDSA-N 431.458 4.835 0 40 IJAB COc1cc(OC)c2[nH]c(C(=O)NCCc3ccc(-c4csc(C)n4)s3)cc2c1 12788952 DEXOSUOJONPJGQ-UHFFFAOYSA-N 427.551 4.651 0 40 IJAB COc1ccccc1-c1noc(Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)n1 12982868 ZLDYNYJYQJCAAB-UHFFFAOYSA-N 444.516 4.849 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nc4nc(C)cc(C)n4n3)ccc21 13098636 ZJIBEUFIHKFUDY-UHFFFAOYSA-N 430.537 4.600 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)/C=C/c1ccc(F)c(Cl)c1 13109620 LQSJQRKOOQBOCB-PKNBQFBNSA-N 442.874 4.761 0 40 IJAB CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4)cc3)nc2s1 13368323 CAOAOFVXXCROOZ-UHFFFAOYSA-N 448.548 4.886 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494411 USJTWIMLLPRUJI-HSZRJFAPSA-N 444.583 4.732 0 40 IJAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(C)C1CCCCC1 13565023 HHBVVKZLNIYXIA-UHFFFAOYSA-N 439.531 4.927 0 40 IJAB Cc1sc(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 13574943 HTTSNJRRYWDZDX-UHFFFAOYSA-N 442.924 4.917 0 40 IJAB Cc1ccc(C(=O)[C@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 13856044 YUGKDERICMXFTB-WOIVNALZSA-N 435.907 4.610 0 40 IJAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccccn2)C1 19447278 VAXXCHCRWHNKDK-AREMUKBSSA-N 447.604 4.657 0 40 IJAB CCOc1ccc(CNc2ccc([C@@H]3c4ccsc4CCN3C(=O)COC)cc2)cc1 19533420 FIDVJDIZQZPBLJ-RUZDIDTESA-N 436.577 4.879 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccc(F)cc3)c2)CCN(C(=O)c2ccccc2)C1 19580155 VSPONZMQSAJOQN-MHZLTWQESA-N 430.523 4.656 0 40 IJAB Cc1nc([C@@H]2CCN(C(=O)CCc3ccccc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19766138 QKANXYTYKRYOLU-LJQANCHMSA-N 448.954 4.639 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860950 ZZLXABJRHXJCEC-GOSISDBHSA-N 434.989 4.644 0 40 IJAB Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C(=O)OC(C)C)o2)cc1C 20196953 PISGIMQMPFDFML-UHFFFAOYSA-N 439.537 4.573 0 40 IJAB COCc1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 21959673 LDNLGQREXDVGTE-UHFFFAOYSA-N 436.502 4.659 0 40 IJAB Cc1ccc(N2CCC[C@H](C(=O)NCc3nc(-c4ccc(Cl)cc4Cl)no3)C2)cc1 22255987 XKDMVCQTPJKFFJ-HNNXBMFYSA-N 445.350 4.885 0 40 IJAB CCc1nc2ccccc2n1CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 22558329 OXXZRHVUQREOMB-GOSISDBHSA-N 426.520 4.728 0 40 IJAB Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)c2c1cnn2-c1ccc(F)cc1 23137662 OUBJKSILSGPNFN-UHFFFAOYSA-N 427.892 4.647 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608547 KJMJTKGSTRTOKJ-UHFFFAOYSA-N 449.016 4.863 0 40 IJAB Cc1cc(NC(=O)C2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)no1 24653435 RLRFETIIAPWXEE-UHFFFAOYSA-N 446.551 4.565 0 40 IJAB COc1ccc(-c2nnc(SC[C@@H](O)Cn3c4ccccc4c4ccccc43)n2C)cc1 25089461 QPQUVLFAFHCMDI-SFHVURJKSA-N 444.560 4.752 0 40 IJAB COc1ccccc1CN(CC(=O)N1c2ccccc2NC(=O)C1(C)C)Cc1cccs1 25393523 HFHIMEDBDMZWHL-UHFFFAOYSA-N 449.576 4.523 0 40 IJAB COc1cccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCCC2)c1 27343151 TYSSLULBPGSSAP-NRFANRHFSA-N 425.916 4.571 0 40 IJAB CCOc1ncccc1CNC(=O)[C@@](C)(Cc1nc2ccccc2s1)c1ccccc1 30307861 HVLRBHCLJZNALO-VWLOTQADSA-N 431.561 4.907 0 40 IJAB Cc1ccc(-c2nc(CN3C(=O)[C@H](c4ccccc4)N(Cc4ccccc4)C3=O)no2)cc1 32818835 SCPBUQPRSRJQFX-QHCPKHFHSA-N 438.487 4.751 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c(C)c1 35429407 GETGEMHZRNKSDP-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB O=C(CCOc1ccc(F)cc1Cl)N[C@H]1CCCc2c1cnn2Cc1ccccc1 48286403 GWBHZORXCIFFBV-FQEVSTJZSA-N 427.907 4.687 0 40 IJAB O=C1CC2(CCN(c3nc(/C=C/c4ccccc4)nc4sc5c(c34)CCCC5)CC2)N1 57994853 JOBMYFZZBPZWCX-ZHACJKMWSA-N 430.577 4.599 0 40 IJAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 59176414 QVAAMOSLHVGHTB-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB CN(Cc1csc(Br)c1)C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 83862039 SJXZBFMBHCUSIP-CYBMUJFWSA-N 445.791 4.626 0 40 IJAB COc1ccccc1CCC(=O)NC[C@H]1CC[C@H](c2nc(C)ncc2-c2cc(C)no2)CC1 100743605 NCQLFOIRANJXQQ-TYKWCNGQSA-N 448.567 4.780 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(SC)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220694799 USIGPTAPYOBCQJ-KRWDZBQOSA-N 447.409 4.899 0 40 IJAB C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222920667 PXGMVEOXGSNAGW-OAQYLSRUSA-N 432.539 4.535 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 223411192 BVJUBPPVGPGEBF-RUZDIDTESA-N 432.539 4.535 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223541506 PRWYOKLEDWFBEZ-OAQYLSRUSA-N 430.614 4.831 0 40 IJAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223711274 SJLUQVRQXLPBTP-LVXARBLLSA-N 446.566 4.923 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2C)cc1 223943398 LVIOLBBXKCUEIM-UHFFFAOYSA-N 442.968 4.730 0 40 IJAB O=C(NCCOc1ccc(F)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 224543885 FBNZWDYLVJQKBB-UHFFFAOYSA-N 425.331 4.540 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1Cl 224955307 NDBLSWCLSZJCGL-SFTDATJTSA-N 426.973 4.876 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 225595400 FVYCDJOFWLZTPD-XMMPIXPASA-N 434.967 4.577 0 40 IJAB Cc1cc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)ccc1N1CCCC1=O 225660208 VMYNIGCCSPASBW-PGMHBOJBSA-N 445.544 4.593 0 40 IJAB Cc1ccc(CN(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226018052 QELVGFAEZSJGBJ-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB CC1(C(=O)N2CC[C@@H](Cc3cccc4ncccc34)C2)CCN(C(=O)c2ccccc2)CC1 257210538 BVCBTDVURDCMET-NRFANRHFSA-N 441.575 4.568 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)Cc4csc(C)n4)CC3)CO[C@H]21 257227060 FNLOYPPYJQVTDY-NZQKXSOJSA-N 440.609 4.860 0 40 IJAB CN(CC(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1)Cc1ccccc1F 257271642 MZDWLRHCJCSCIB-QHCPKHFHSA-N 439.506 4.729 0 40 IJAB CCc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1 408554056 YRJIULARNGXXKA-UHFFFAOYSA-N 444.940 4.964 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 408694084 ARTAOLNEMAUFHB-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB COc1cc2c(cc1C)-c1nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc1CC2 409051106 JEAPRPFJHHWIHJ-UHFFFAOYSA-N 440.521 4.504 0 40 IJAB CCON(Cc1ccccc1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 1629427350 YUBRZAOIZNZKFA-GOSISDBHSA-N 435.351 4.826 0 40 IJAB COc1cccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)c1OC 1360165 BRIHEXXTARKWKR-LJQANCHMSA-N 435.524 4.897 0 40 IJAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)CCNC(=O)OCc3ccccc3)c12 2094240 NQXXOFFHTZTIKF-UHFFFAOYSA-N 437.492 4.666 0 40 IJAB biogenic Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 2397467 CWPQETUYKLLSLY-UHFFFAOYSA-N 433.924 4.801 0 40 IJAB COc1ccc(CCNc2ncnc3c2oc2nc(C)c4c(c23)CC(C)(C)OC4)cc1OC 2445433 SJTGFJSVDJNABJ-UHFFFAOYSA-N 448.523 4.603 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 2637133 MQSLSWHPBUBASL-UHFFFAOYSA-N 432.505 4.555 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(F)cc1 2890295 JOZXJKAGMYIHOS-NRFANRHFSA-N 442.918 4.863 0 40 IJAB C[C@@H](NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccccc1 3244134 SAMQZJQLMKZODM-OAHLLOKOSA-N 443.425 4.878 0 40 IJAB Cc1ccccc1OCc1n[nH]c(SCC(=O)N[C@@H](C)c2ccc3ccccc3c2)n1 8724345 APEFRTSDKZRBJS-KRWDZBQOSA-N 432.549 4.815 0 40 IJAB COc1ccc([C@H](CN[C@@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc23)cc1 9258028 QNNUETBTSYFVHJ-CYFREDJKSA-N 439.559 4.876 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)Nc1ccccc1F 9283029 WSIFGVJYSOJSDM-UHFFFAOYSA-N 449.891 4.933 0 40 IJAB Cc1cccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c1 9354604 URHBHOMVXCQFML-UHFFFAOYSA-N 442.515 4.592 0 40 IJAB CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 9355746 VCCZTIYOJSXJSO-UHFFFAOYSA-N 426.325 4.563 0 40 IJAB COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3ccc(F)cc3)c2N1 9435659 WCPXDXZNZDZBFN-PKOBYXMFSA-N 448.420 4.621 0 40 IJAB Cc1ccc(CNC(=O)[C@@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 9586056 XSPDEHQXUDYFDA-MRXNPFEDSA-N 449.601 4.898 0 40 IJAB CC(=O)N1C[C@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)Oc2ccccc21 9593062 GNUWCPJAFZLUQY-OAQYLSRUSA-N 429.501 4.716 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nnc1-c1cccnc1 9632985 ZCDLFNPSKHFWTH-IMFGXOCKSA-N 435.597 4.671 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)cc1 9659756 GOIWCQDNUGBMDZ-UHFFFAOYSA-N 431.532 4.960 0 40 IJAB O=C(CSc1nnc2ccc(-c3ccccc3)nn12)Nc1cccc(C(F)(F)F)c1 9829035 YZHJJVGASZXVOU-UHFFFAOYSA-N 429.427 4.541 0 40 IJAB COc1ccccc1CNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12 9831134 LJRTUNGGCZJRNQ-UHFFFAOYSA-N 441.491 4.582 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1nc2ccc(F)cc2s1 9868374 BPTHHCRPMGOHJH-UHFFFAOYSA-N 431.543 4.821 0 40 IJAB C[C@@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(F)cc1 9933743 XFBUILPHCOPRTR-MRXNPFEDSA-N 443.486 4.937 0 40 IJAB Cc1sc2nc(SCC(=O)N(C(C)C)C(C)C)n(-c3ccc(F)cc3)c(=O)c2c1C 10138587 HGVAQYSPHHMQCJ-UHFFFAOYSA-N 447.601 4.941 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1 12051138 CZAIWWJUOKBQNG-UHFFFAOYSA-N 438.553 4.673 0 40 IJAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)CCCOc2ccccc2F)C1 12238401 YQOHJPZGAZMCQH-FQEVSTJZSA-N 434.515 4.667 0 40 IJAB COc1cc(NC(=O)c2sc(-c3c(F)cccc3OC)nc2C)cc(OC)c1OC 12408215 FHAYHPKUELWXTC-UHFFFAOYSA-N 432.473 4.544 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc12 12681502 NDWZMLULMUBYKT-UHFFFAOYSA-N 434.496 4.914 0 40 IJAB COCCN(CC(=O)Nc1ccc(-c2ccccc2)cc1)Cc1nnc(-c2cccs2)o1 13164021 CJBPFTVEFXBWRC-UHFFFAOYSA-N 448.548 4.552 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)N3c4ccccc4C[C@@H]3C)cc2)S(C)(=O)=O)cc1C 13668819 BUJOOTJRGWZIQO-FQEVSTJZSA-N 448.588 4.861 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2Cl)cc1 15981047 FHHAWDDRDXLHNR-QHCPKHFHSA-N 448.906 4.883 0 40 IJAB COc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)o2)cc1OC 16959979 XFJKZXKCXLJFDN-UHFFFAOYSA-N 449.326 4.852 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)N(C)Cc3cccc(Cl)c3)cc2)c1 18008763 YJQWHCMBHPVHKJ-UHFFFAOYSA-N 438.911 4.638 0 40 IJAB O=C(c1ccncc1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373141 BFWGRQKOJUFGQO-NRFANRHFSA-N 436.519 4.697 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2cc(C(C)(C)C)nn2C)n1 19525573 BIAVQLVBMCHTQD-HXUWFJFHSA-N 446.599 4.890 0 40 IJAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2scnc2C)C1 19528956 ODYKVISMBPZZHJ-AREMUKBSSA-N 447.604 4.638 0 40 IJAB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)COc1cccc(C)c1C 19644813 SMCGIEHNIKLVOH-UHFFFAOYSA-N 446.532 4.707 0 40 IJAB COc1ccccc1C(=O)N1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 19765038 WQIFORLBKLOVFE-NRFANRHFSA-N 448.498 4.552 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2Cl)CC1 20528998 UVSGXKNFEFXTGN-FMIVXFBMSA-N 425.960 4.687 0 40 IJAB CCOc1ccc2nc(Nc3nc(C)c(Cc4ccc(Cl)cc4)c(=O)[nH]3)nc(C)c2c1 20673302 VYWHIQVUTPHSGQ-UHFFFAOYSA-N 435.915 4.716 0 40 IJAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1 21124531 VISYESCESZBJKD-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB CCCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 22111839 JZKAXLIGNCVUTC-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)cc1 24878031 QEMSIRKGXIOIDO-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ncc(-c3c(F)cccc3F)o2)cc1OC 25618183 VBWCLYQKMMBUMX-SFHVURJKSA-N 442.462 4.933 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 35269887 HZKRDXMPKYDJPL-UHFFFAOYSA-N 439.924 4.728 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccccc2)c1C 35289122 JSLBPLHRGMFYSS-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4cc(Cl)ccc4Cl)CC3)n2)cc1 37171003 NEAJUWIAVKFVAR-HNNXBMFYSA-N 445.350 4.871 0 40 IJAB CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2cccc(C)c2)c1 38652927 MOYHRBJVSGXNFX-UHFFFAOYSA-N 432.592 4.856 0 40 IJAB CCn1c(SCc2csc(-c3cccc(OC)c3OC)n2)nnc1-c1ccncc1 40161773 GVZSKHADXPDZEL-UHFFFAOYSA-N 439.566 4.793 0 40 IJAB CCn1cnnc1CNc1nc(-c2ccccn2)nc2sc(C)c(-c3ccccc3)c12 48287225 YYMCWQKQOMYHSI-UHFFFAOYSA-N 427.537 4.952 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1ccccc1F 57417045 SEKHDSPOURJCAJ-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c1 57488223 BLXSYHFCSLARAF-CALCHBBNSA-N 441.622 4.661 0 40 IJAB C[C@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)N(C)Cc1ccccc1 69529892 WGHKATBAGNUMBI-CPJSRVTESA-N 441.531 4.584 0 40 IJAB O=c1[nH]c(SCc2nc(-c3cccc(Cl)c3)no2)nc2c(-c3ccccc3)c[nH]c12 72332559 JAXUJYUTSFKERW-UHFFFAOYSA-N 435.896 4.914 0 40 IJAB COc1cccc([C@H]2c3cc4c(cc3O[C@@H](N3CCCC3)[C@@H]2c2ccccc2)OCO4)c1O 73389470 SXAHPUYYJNJKLC-CMTIAEDTSA-N 445.515 4.860 0 40 IJAB Cc1csc([C@@](O)(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)C(F)(F)F)n1 95390004 QFYGRLZVZLCPPT-ACJLOTCBSA-N 441.500 4.565 0 40 IJAB Cc1ccc(-c2nc(CN3N=N[C@@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@@H]43)c(C)o2)cc1 101171940 HRFUSUUIXDJYED-FCHUYYIVSA-N 443.507 4.575 0 40 IJAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102757518 KGRDTHKAUXVLSN-UBFVSLLYSA-N 442.515 4.917 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 223066764 JADFIUWAVAHOCO-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc2N1CC(C)C 223120091 DGAHGQPAHGJPHW-UHFFFAOYSA-N 440.352 4.829 0 40 IJAB COC(=O)c1ccc(NCc2ccc(C)cc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223415014 VKOZOUFTNFKOIM-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 223676170 QQXJXCLSUFUDIE-HSZRJFAPSA-N 440.653 4.993 0 40 IJAB CCc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)c(C)c1 224222512 REIYQRFDLMSTRW-UHFFFAOYSA-N 438.549 4.643 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 224316940 CEJCGFOIASPXFY-HSZRJFAPSA-N 442.987 4.757 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224341426 ZXLGKIKUEHQHAV-JOCHJYFZSA-N 445.003 4.960 0 40 IJAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1 224524508 KZCSSOLQYPQQBW-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCc1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 224539010 FHYFLUZSCGGTRV-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB CN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCC2CCCCC2)S1(=O)=O 224575417 ZAHNZSDLWUZSQX-UHFFFAOYSA-N 444.984 4.576 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224695305 FDICMLVJSLVYMS-LJQANCHMSA-N 442.987 4.893 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225517907 LZSREXORHYGEDA-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225664746 GDRWXKXYJCGTMW-HTAPYJJXSA-N 448.579 4.920 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257242717 IDUUSRGMQLKVJM-LJQANCHMSA-N 448.954 4.983 0 40 IJAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3ccc(-c4cncnc4)nc3)CC2)n1 257307932 TUTKRBVACHGADF-UHFFFAOYSA-N 449.558 4.853 0 40 IJAB CCOc1ccc(CN2CCC(c3cc(Nc4ccccn4)cc(C)n3)CC2)cc1CO 257326401 WXCBJVJOMFPFTB-UHFFFAOYSA-N 432.568 4.799 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCCC[C@H]3C)n2)cc1 260715059 LQTYOBBHPMEKQA-LJQANCHMSA-N 438.645 4.641 0 40 IJAB O=Cc1cc(Br)c(OCC(=O)Nc2ccccc2Cl)c(Br)c1 389777316 UZRUHGVTOZPNEC-UHFFFAOYSA-N 447.510 4.695 0 40 IJAB CSc1ncc(/C=C/C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cn1 408530687 KCIXTYXNWVHAKD-FARCUNLSSA-N 433.356 4.736 0 40 IJAB CC1CCN(c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 408708606 RDWWRKTYCMFOQG-KRWDZBQOSA-N 445.485 4.933 0 40 IJAB Cc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 408972946 IGBNYXDPWIKERY-AREMUKBSSA-N 430.573 4.742 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 408999255 QJIBAQGYZLJVDY-NRFANRHFSA-N 434.517 4.686 0 40 IJAB CSc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 409258440 XNKURNLSVGDYOV-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1cc(Cl)ccc1Cl 409321213 RXGBWVWCXJKVJZ-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB Cc1cnn(-c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3C(F)(F)F)cc2F)c1 522899573 CGYIZWTXNJHQMI-UHFFFAOYSA-N 447.367 4.916 0 40 IJAB CCOC(=O)c1sc2[nH]c([C@H](C)N[C@H](C)c3ccccc3OC(C)C)nc(=O)c2c1C 572621644 IETQKMGDAMKIBZ-CABCVRRESA-N 443.569 4.669 0 40 IJAB C[C@@H](NC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1)c1cccc(C(F)(F)F)c1 607215820 XYDZPTRZCHLGJT-SNVBAGLBSA-N 435.855 4.613 0 40 IJAB CCOC(=O)c1ccc(Br)c2c(Br)ccc(C(=O)OCC)c12 1772714630 AFYGQHCESQLECG-UHFFFAOYSA-N 430.092 4.718 0 40 IJAB C[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)NC(c1ccccc1)c1ccccc1 624725 LVLKAKLERLINAL-SFHVURJKSA-N 428.561 4.869 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)c1 891187 SFTVGEIKDYMJTD-UHFFFAOYSA-N 449.576 4.749 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)N1CCCc2ccccc21 924503 MGYIISOPCZVSCF-UHFFFAOYSA-N 433.581 4.917 0 40 IJAB COc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)NC2CCCCC2)cc1 1287402 SEHXTZMSCRUFFY-UHFFFAOYSA-N 435.520 4.913 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N(C(=O)c1cnccn1)c1ccc(F)cc1 1333206 IZSCKIXHCOITTR-QHCPKHFHSA-N 444.441 4.782 0 40 IJAB O=C(C1CCCCC1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370842 DWFJEZBBVLJIQK-UHFFFAOYSA-N 441.988 4.636 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 1400881 KPINRQSGMPJGLV-UHFFFAOYSA-N 434.439 4.539 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1 2264635 KBLYHJDSZXHAPI-UHFFFAOYSA-N 427.595 4.728 0 40 IJAB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1Cc1ccc(Cl)cc1 2293110 TYVUVZDZZGGNSE-UHFFFAOYSA-N 433.943 4.931 0 40 IJAB Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 2407281 CIJKTYBYUDUHKX-UHFFFAOYSA-N 432.549 4.968 0 40 IJAB CCc1ccc(OCCOCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2411028 JDIDTNKRSSKSDC-UHFFFAOYSA-N 444.531 4.730 0 40 IJAB O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)C1c3ccccc3C2(Br)c2ccccc21 3062930 LZKZQEPVGVYEPX-LQDNNDEMSA-N 444.328 4.585 0 40 IJAB biogenic Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)sc2c1 3259774 AOIMRQNOZKQFHS-UHFFFAOYSA-N 441.509 4.797 0 40 IJAB CN(c1ccc(OCCOc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 3312759 MYWWMKSCAXXQHU-UHFFFAOYSA-N 435.904 4.762 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3334624 AEDNPCDBMVKCOS-XMMPIXPASA-N 446.572 4.636 0 40 IJAB Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 4574482 PWXIGFBSWXPZRS-SJORKVTESA-N 442.581 4.949 0 40 IJAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1Cc1ccccc1 4863305 SNZHGNKRRFMUBS-UHFFFAOYSA-N 427.544 4.916 0 40 IJAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 8604777 PAMIYFJKZNRYDE-UHFFFAOYSA-N 425.915 4.541 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o1 8606859 YLEKWVKEYNLMIN-QGZVFWFLSA-N 434.562 4.585 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 8810245 RNYIUERDXMTBOL-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)cc3C)cs2)cc1 8852947 IKBFPEIDBPPQEN-UHFFFAOYSA-N 425.579 4.980 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 8937588 NOLPAWNSOQYUMK-INIZCTEOSA-N 437.590 4.531 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1OC 8959982 AWFDIJCIWPXUPK-UHFFFAOYSA-N 440.540 4.754 0 40 IJAB CCn1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1ccc(Cl)cc1 9071488 BIZSPULBHLUJHC-OAHLLOKOSA-N 426.973 4.684 0 40 IJAB O=C(COc1ncnc2sccc12)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9120626 LFWCGJQPUHEMCT-KRWDZBQOSA-N 438.896 4.694 0 40 IJAB COc1ccc(-n2ccnc2SCC(=O)N[C@H](c2ccccc2)c2cccs2)cc1 9417643 QGSAJYNHBHHNMZ-JOCHJYFZSA-N 435.574 4.940 0 40 IJAB CCCCOc1ccc(NC(=O)c2c(S)n(-c3ccc(OC)cc3)c3cccc[n+]23)cc1 9445145 FRYKNRNADLBART-UHFFFAOYSA-O 448.568 4.945 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)nc1C 9509518 NIOWLLKSIXUHGA-UHFFFAOYSA-N 440.550 4.648 0 40 IJAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1ccccc1F 9518509 DMQICICKHXXPII-UHFFFAOYSA-N 432.407 4.848 0 40 IJAB COc1cc(OC)c(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1Cl 9593499 DUVWKEZOAUBDLY-UHFFFAOYSA-N 449.894 4.617 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1 9629816 OBXWRVUDZAILKM-UHFFFAOYSA-N 436.558 4.659 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1ccco1 9639277 NXJXQAXUQKTEGJ-CQSZACIVSA-N 442.928 4.802 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1NC(=O)c1ccco1 9663255 YXNTYHWYGZVMHV-UHFFFAOYSA-N 447.274 4.943 0 40 IJAB COc1ccc([C@@H](NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c2ccccc2)cc1 9741627 ANHUOAOHLYYPPE-QFIPXVFZSA-N 430.533 4.625 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1 9958363 OGNNHFBOJHOXCW-KOSHJBKYSA-N 448.519 4.610 0 40 IJAB COc1ccccc1/C=C(/C(=O)OCc1cc(=O)oc2cc(O)ccc12)c1ccccc1 10021973 KZSNDEPEFIONDF-LPYMAVHISA-N 428.440 4.791 0 40 IJAB CN(C)CCNC(=O)c1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 10312764 LKZXANNDKIEHCK-UHFFFAOYSA-N 436.364 4.752 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccccc3Cl)cc2)S(C)(=O)=O)c1 10358868 DCVJRKLFRROPTP-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB COc1cc(C(=O)[C@@H](CC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc(OC)c1OC 12531185 KDTRURNWJRLJKO-GOSISDBHSA-N 444.487 4.828 0 40 IJAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 12850462 LFCHEBWINLNLKS-ZDUSSCGKSA-N 437.853 4.571 0 40 IJAB Cc1ccc(C)c(NC(=O)C2(S(=O)(=O)c3ccc(Br)cc3)CCCC2)c1 13108205 BXAMISQJTVXLNJ-UHFFFAOYSA-N 436.371 4.791 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(Cl)cc12 13610101 ZTKJKXSKIHMIPG-UHFFFAOYSA-N 445.302 4.627 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N1CCC(Cc2ccccc2)CC1 13679651 DYCROLTYRLEYPC-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB COc1ccc(-c2c(C)c3ccc4c(c3oc2=O)CN(Cc2ccco2)CO4)cc1OC 13688306 MNQBBIHTVSIXKE-UHFFFAOYSA-N 433.460 4.731 0 40 IJAB biogenic CC(C)(C)N1C[C@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CC1=O 16902451 NUDYBWZNGQZHLK-MRXNPFEDSA-N 426.358 4.962 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 17095831 DSGQOSNKWFNUJZ-UHFFFAOYSA-N 428.488 4.937 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CSc3nnc4ccccn34)nc12 18474260 IVWDBSNAHYTGQR-UHFFFAOYSA-N 445.573 4.973 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccc(C)cc2OC)C1 19133939 XOBOPRUVAIUUDP-MUUNZHRXSA-N 443.591 4.637 0 40 IJAB COc1ccc(F)c(CN2CCC([C@H](NC(=O)c3cccs3)c3ccccn3)CC2)c1 19551473 BCOBPOORMYXPBZ-QHCPKHFHSA-N 439.556 4.674 0 40 IJAB CCc1nn2c(nnc3c(=O)n(-c4ccc(Cl)c(Cl)c4)ccc32)c1-c1ccccc1 19818961 NLFNKXWGZZUGTI-UHFFFAOYSA-N 436.302 4.965 0 40 IJAB O=C(Cc1csc(-c2ccco2)n1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 24578531 OSGPUMYHCIZDGU-HNNXBMFYSA-N 425.535 4.768 0 40 IJAB O=C(CCCc1nc(-c2ccccc2)no1)N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1 25146053 DJRNLNPQIPKEAA-VWLOTQADSA-N 437.503 4.841 0 40 IJAB Cc1cccc(-n2c(CNc3ccccc3)nnc2SCC(=O)NCc2ccccc2)c1 27753575 AWJSHEFCPWJJNT-UHFFFAOYSA-N 443.576 4.596 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl 27936265 VCMPDYNEEVHGGY-ZCFIWIBFSA-N 446.054 4.874 0 40 IJAB C[C@@H](Sc1n[nH]c(=O)n1C1CC1)c1nc2cc(Cl)ccc2n1Cc1ccccc1 28189762 XBVZUGDWFUAWFS-CYBMUJFWSA-N 425.945 4.811 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(Cl)cc2)cc(I)c1OCC 33397694 IYEAOVFHWJAKLC-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4cccc(F)c4)c3c2=O)c1 35400457 YHPPRACQZVEBDB-UHFFFAOYSA-N 431.442 4.735 0 40 IJAB CCCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 35898021 FOTQBDJFXVYFGN-NEPXVJNWSA-N 439.533 4.752 0 40 IJAB COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1 43120733 IJOLYFZBLJPKPI-UHFFFAOYSA-N 440.425 4.955 0 40 IJAB O=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1 48354208 ZMOONDBSBDXJBB-UHFFFAOYSA-N 448.495 4.935 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N[C@H]3CCc4ccccc43)nc3ccsc3c2=O)c1 57487483 KNAOANHZJHQRGY-IBGZPJMESA-N 447.585 4.651 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)N1CCN(c3ccccc3)CC1)oc1ccccc12 58137881 XNCRQGWCOVAVIF-GOSISDBHSA-N 429.520 4.744 0 40 IJAB Cc1cc2nc(C)c(CCC(=O)Nc3nc(-c4c(F)cccc4F)cs3)c(C)n2n1 58378185 YVJOFTHILWKZLZ-UHFFFAOYSA-N 427.480 4.628 0 40 IJAB O=C(c1cnc2ccc(F)cc2c1NCc1ccc(Br)cc1)N1CCCC1 67288252 YBGLUESVXUQKIK-UHFFFAOYSA-N 428.305 4.985 0 40 IJAB COc1ccc(CCCNc2cc(Cn3c(C)nc4ccccc43)nc(C)n2)cc1OC 72373281 MHLKXKOSXATHIG-UHFFFAOYSA-N 431.540 4.553 0 40 IJAB COc1ccc(-c2cc(N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)ncn2)cc1 77191849 KNRFZILBMYBIGX-UHFFFAOYSA-N 440.906 4.800 0 40 IJAB Cc1cnn(CC(=O)Nc2ccc3oc(-c4cc(F)ccc4Br)nc3c2)c1 84265126 GHZIRAJMHDXATJ-UHFFFAOYSA-N 429.249 4.540 0 40 IJAB COc1ccc(C(=O)N2N=C(c3cccc(OC)c3)C[C@@H]2c2ccc3nccnc3c2)cc1 89438717 YIVAGHIFOYCCMA-RUZDIDTESA-N 438.487 4.639 0 40 IJAB COc1cc(CNc2c(C)cnn2Cc2cc(F)ccc2F)cc(OC)c1OC(F)F 89702565 GWMGWIXXYXLTHW-UHFFFAOYSA-N 439.409 4.749 0 40 IJAB CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CN(C(=O)c3ncoc3-c3ccccc3Cl)C[C@@H]21 96010148 RUXMDDWLXWICLG-UWWQBHOKSA-N 445.947 4.760 0 40 IJAB COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)c1 102739057 WTGWVVNWSIZOJE-XPWALMASSA-N 448.906 4.708 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 205783799 BVCMWTYZFVBHQB-YBFXNURJSA-N 445.924 4.907 0 40 IJAB Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)n1 220793268 HHUJFYFTPHFTOG-IBGZPJMESA-N 441.535 4.540 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(C)c(C)c2)cc1OC 222662687 SXMZENMPVWXZFG-ZHZULCJRSA-N 436.533 4.792 0 40 IJAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 222941677 DKUJQJVJOKMKEN-NRFANRHFSA-N 437.540 4.859 0 40 IJAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353145 GESUNPYTFMHSTE-MHZLTWQESA-N 438.527 4.909 0 40 IJAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1Cl 223588130 HHSBHEHLVMFSOZ-UHFFFAOYSA-N 449.960 4.517 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223780399 QVPDNYHBFVRNOR-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223863114 LSUYOKQACANGMX-INIZCTEOSA-N 437.367 4.706 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2Cl)c1 223958865 CNUPKYCDWKDRNP-QGZVFWFLSA-N 442.968 4.983 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224975885 POCPIVUIZUNHDK-QZTJIDSGSA-N 433.017 4.905 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1C 225352141 AJMKZFYSXINXIV-VWLOTQADSA-N 436.596 4.802 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 225549789 GCUCYIOTWNBPRC-SFHVURJKSA-N 433.017 4.905 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 225619157 DWZZAEMTRLZLTP-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225935709 TZDGBCAURKSJRR-GFCCVEGCSA-N 443.926 4.872 0 40 IJAB C[C@H](NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 225986687 HBPYWXIGIMYLEG-KRWDZBQOSA-N 442.968 4.585 0 40 IJAB C[C@]12C[C@@H](c3ccccc3F)N(Cc3ccc(/C=C/C(=O)O)cc3)[C@H]1CCCCC(=O)N2 257268437 MLRQETJHXJXRGF-ZDJXLBKUSA-N 436.527 4.688 0 40 IJAB O=C1CCC[C@]2(CN(C(=O)Cc3ccc(-c4ccccc4)cc3)C[C@H]2c2ccc(F)cc2)N1 257279447 OGRYOXPRBPYAOT-LBNVMWSVSA-N 442.534 4.700 0 40 IJAB COc1cccc(N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 408624171 FVIZMDUKNXPUAL-UHFFFAOYSA-N 432.339 4.853 0 40 IJAB Cc1cccc([C@H](CC(=O)N[C@@H]2CCC[C@H]2c2ccc(C(F)(F)F)cc2)NC(N)=O)c1 538599111 NRNLEEPZJAYHPV-ZCNNSNEGSA-N 433.474 4.566 0 40 IJAB Cc1nc(CN2CCC3(CC2)C[C@H](Cc2cccc(F)c2)N(CC(C)C)C3=O)cs1 1615159395 WEAHJAFGRNCTCA-QFIPXVFZSA-N 429.605 4.672 0 40 IJAB Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)n1 1848355079 PXWBWMNPZOYNBN-SANMLTNESA-N 443.522 4.744 0 40 IJAB CCOc1cc(CNc2ccc(N3CCOCC3)cc2)cc(Br)c1OCC 623937 RGEGCNAFEBALIM-UHFFFAOYSA-N 435.362 4.695 0 40 IJAB COc1ccc2cc(CN(Cc3cccs3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 884770 SUXDTJJILHKSEO-UHFFFAOYSA-N 435.574 4.997 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccco1 915516 GWFIANJNUZRELX-KRWDZBQOSA-N 433.533 4.774 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3Cl)cc2c1 1327432 SPQKCXFIZUQITD-UHFFFAOYSA-N 448.910 4.819 0 40 IJAB Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1cnccn1 1332091 DQLJVEXNNPMZAM-QHCPKHFHSA-N 444.466 4.540 0 40 IJAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c12 2093612 WIDZCZADYHHCEZ-NRFANRHFSA-N 431.529 4.899 0 40 IJAB biogenic Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2Cc2ccco2)c(C)c1 2219856 FZERRLODFGUEHM-UHFFFAOYSA-N 438.578 4.919 0 40 IJAB CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 2399181 RKNWBJCBVZQIIY-UHFFFAOYSA-N 449.931 4.926 0 40 IJAB Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2C1=O 3079886 LCLXLCQWQBBXIE-UHFFFAOYSA-N 435.277 4.810 0 40 IJAB O=C(c1ccccc1)c1nn(-c2ccccc2)cc1[C@H]1SCC(=O)N1Cc1ccccc1 3277567 NZVMNBGLIXEIEK-AREMUKBSSA-N 439.540 4.878 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccccc2)c1 3364219 SNHDOXRNIOYVPQ-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB COc1ccc(CNC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)cc1 3438076 WHQDCMMLIMQYAT-XUZZJYLKSA-N 434.561 4.866 0 40 IJAB COc1ccc([C@H]2[C@@H](C(=O)Nc3nc4ccccc4s3)c3ccccc3C(=O)N2C)cc1 3657630 FEBCEFRBBZOSBA-VXKWHMMOSA-N 443.528 4.854 0 40 IJAB COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCCN2CCCCC2)cc1 8446276 CDHRQULCDNOWBM-UHFFFAOYSA-N 438.597 4.741 0 40 IJAB Clc1cccc(-c2noc(CSc3nnc([C@H]4COc5ccccc5O4)o3)n2)c1 8705502 VZIDNFPPKJBZMP-OAHLLOKOSA-N 428.857 4.578 0 40 IJAB COc1ccccc1C(=O)Nc1oc2c(C)cccc2c(=O)c1-c1ccc2c(c1)OCO2 9129604 PJHCXDNEVULZBD-UHFFFAOYSA-N 429.428 4.758 0 40 IJAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O 9130984 QYRRACPOWISWSK-UHFFFAOYSA-N 447.494 4.721 0 40 IJAB Cc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238362 SFHQPJYHHRWPAC-RTWAWAEBSA-N 445.523 4.790 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4Cl)n3C)oc12 9260652 TZAJOAGVUOHDSZ-UHFFFAOYSA-N 428.901 4.621 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccccc2)cc1 9307867 INXXWVHOERNTJN-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB CCCCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@](=O)C3)cc1 9413592 YFCSLLSSMJUOMN-PMERELPUSA-N 443.956 4.719 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(NCc4ccco4)s3)n2)cc1 9789332 OYOTVTZKUKBWOO-UHFFFAOYSA-N 443.579 4.906 0 40 IJAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1ccccc1SCc1ccccc1 9870109 FDGPRNNLONPFKJ-UHFFFAOYSA-N 437.546 4.886 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 9892017 JZYRDTBUWRDIQC-UHFFFAOYSA-N 430.529 4.982 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCc4cccc(F)c4)CC3)C2=O)cc1 10078988 WNRWXCIOLYBXKN-XMMPIXPASA-N 438.543 4.591 0 40 IJAB Cc1nc2cc(F)ccc2cc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 10859706 NSNXIZXEQCNTKR-UHFFFAOYSA-N 441.768 4.545 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)c1 12806765 QSFUXSVPNAKNQV-UHFFFAOYSA-N 440.952 4.850 0 40 IJAB COc1ccc(-c2ccc(CCC(=O)NC[C@H](c3ccccc3OC)N3CCCC3)o2)cc1 12817209 GTDVPXCDRYZAPI-XMMPIXPASA-N 448.563 4.850 0 40 IJAB COc1ccc(CCN(C)C(=O)c2csc(COc3ccc(Cl)cc3)n2)cc1OC 12939444 XSDVDKXJZXKUAD-UHFFFAOYSA-N 446.956 4.707 0 40 IJAB Cc1nc(-c2cc(C)n(CC(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)c2C)cs1 12949899 LUPGRCHKHGOXKP-UHFFFAOYSA-N 442.972 4.956 0 40 IJAB CC(C)c1ccc(CN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C2CC2)cc1 12974805 WZDZZLQTKBEHJC-UHFFFAOYSA-N 434.989 4.519 0 40 IJAB Cc1cc(OCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1Cl 13126074 KXORXAMGEXRWPB-UHFFFAOYSA-N 436.213 4.881 0 40 IJAB CCCN(CC(=O)Nc1ccc([C@H](C)CC)cc1)CC(=O)Nc1ccc(F)c(F)c1F 13134781 RNQIFNMNEXYRNB-OAHLLOKOSA-N 435.490 4.907 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712847 TYHRWXWNURVUIO-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB O=c1n(Cc2ccccc2)c2sc3c(c2c2nc(Cc4ccccc4)nn12)CCCC3 13729008 WGLMSJXFVUGJOP-UHFFFAOYSA-N 426.545 4.624 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(Br)c2)cc(Br)c1OC 16028208 MCBKVOJJCTVJBT-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB Cc1ccccc1N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1 16362901 NKLUBGYOBONJRX-UHFFFAOYSA-N 436.606 4.510 0 40 IJAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 17103204 XCCPFDZEVANMRT-RWCYGVJQSA-N 439.364 4.939 0 40 IJAB COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1 18044649 LBRWZPVCECDHRK-ZRBLBEILSA-N 448.906 4.708 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 18271090 SJFRSHAQNKQVNQ-UHFFFAOYSA-N 437.952 4.552 0 40 IJAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cccc(NS(=O)(=O)c2ccccc2)c1 20570375 BOAHJWWSCLCMSD-UHFFFAOYSA-N 428.513 4.992 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(-c4nccs4)c3C)c(Cl)cc12 21281506 PXJHBPUKJZUBKU-UHFFFAOYSA-N 428.897 4.881 0 40 IJAB COc1ccccc1CNC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1ccc(F)cc1 21361956 FYKCLHXNKCSRSU-UHFFFAOYSA-N 431.467 4.806 0 40 IJAB C[C@@H]1CCCN(Cc2csc(NC(=O)c3ccccc3NC(=O)c3cccs3)n2)C1 23074779 KEVQDHVNMIASAB-OAHLLOKOSA-N 440.594 4.941 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C 23127060 NROIRTDIZHCGLE-UHFFFAOYSA-N 439.537 4.840 0 40 IJAB Cc1cccc(-n2c(COc3ccccc3)nnc2SCC(=O)NCc2ccccc2)c1 28047351 CPBKDTOIFGHBEN-UHFFFAOYSA-N 444.560 4.563 0 40 IJAB CCCCC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@](O)(C(F)(F)F)C1 32100727 QWOBJHGFRPGUQO-QLJPJBMISA-N 427.250 4.790 0 40 IJAB Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4c(F)cccc4F)c12)OC(C)(C)CC3 32104288 RZECFNUTKJWDQP-UHFFFAOYSA-N 429.419 4.501 0 40 IJAB COc1c2c(c(NC(=O)c3cc(C)c(-c4ccccc4)s3)c3c1OCO3)CCN(C)C2 32124115 DJJOADAICIVHQG-UHFFFAOYSA-N 436.533 4.701 0 40 IJAB biogenic COc1cc(/C=C/C(=O)OCc2nc(-c3ccccc3OC)no2)ccc1OCC(C)C 32671751 OIBPDDSHRBVCKA-ZRDIBKRKSA-N 438.480 4.545 0 40 IJAB O=C(Nc1cccnc1Oc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 32832642 FCUNCVFCFNCVBW-BUHFOSPRSA-N 427.504 4.764 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccs2)sc(Cc2ccc3c(c2)OCO3)c1C 33670965 KECDYMXLZLGCBY-UHFFFAOYSA-N 429.519 4.867 0 40 IJAB Cc1cc(C)n(CCN(C(=O)Cc2cccs2)c2nc3c(F)cc(F)cc3s2)n1 35597621 LJUCYWNUYOUZQT-UHFFFAOYSA-N 432.521 4.725 0 40 IJAB Cc1ccc(N2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1C(=O)O 35648769 ZUPBJZAEAYGDRG-OVCLIPMQSA-N 434.336 4.862 0 40 IJAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc2O1 41158107 JRYBBWKNIYNLKD-HNNXBMFYSA-N 442.924 4.569 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](c2ccccc2)N(C)CC(=O)Nc2c(C)cccc2C)c1 57364656 UAAAHURWJIWQSX-AREMUKBSSA-N 443.547 4.756 0 40 IJAB CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)Cc1nc2ccccc2s1 57364832 JKOIGIWYGSJLON-KRWDZBQOSA-N 436.562 4.761 0 40 IJAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(Cl)cc4)ccn3n2)cc1 67260993 RCWHYLZYOKZJQH-UHFFFAOYSA-N 448.954 4.646 0 40 IJAB CN(C)CCN(Cc1cccnc1)C(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1 89314294 CDBBPDJPLPJVJD-UHFFFAOYSA-N 427.568 4.585 0 40 IJAB O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102139627 NROVJZZKBKVOJN-WEJAWSEMSA-N 435.479 4.617 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 113965890 DBWVVWKGIULDDA-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220582123 QVHZGWKBSBBWGJ-PKTZIBPZSA-N 430.614 4.752 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 222413977 FEALQSRAQUMRKA-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 222501440 QAUWUTRVDGONEP-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O 223190130 IRHIUWCLGXHKTI-KRWDZBQOSA-N 449.016 4.561 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1C 223432577 WBACYEAKPQCCBU-NRFANRHFSA-N 442.625 4.976 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1C 223864496 NYAQKTDXXGTKQC-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 223967959 UNCOBLDSHMTQGE-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1 224066356 KJFUQOBEWQJKMF-SANMLTNESA-N 444.575 4.540 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c1 224310652 QHPJROVVGQHNFH-UHFFFAOYSA-N 438.549 4.780 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 225166254 MYSBKNVHHLEEET-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 225407399 WAGYRMFYTRGADA-IBGZPJMESA-N 428.532 4.901 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 225525286 BXKNZEGLFVYMAG-IBGZPJMESA-N 436.577 4.706 0 40 IJAB CCc1ccccc1NC(=O)c1c(N)n(C(=O)c2ccc(OC)c(OC)c2)c2ccccc12 226819881 TZCYWQJMBGKZGS-UHFFFAOYSA-N 443.503 4.744 0 40 IJAB O=C(c1ccnc(-c2cncnc2)c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257302244 SCCIEDZLYUNNKK-QFIPXVFZSA-N 442.910 4.626 0 40 IJAB CC1(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)CC2)CCN(c2ncccn2)CC1 257323246 WJHXFSOCTRQPJN-NRFANRHFSA-N 443.595 4.503 0 40 IJAB CCC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)ccc1OC 408697700 LEQWTKLLUUWYOJ-UHFFFAOYSA-N 442.562 4.996 0 40 IJAB CC[C@@H](C)n1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc21 409376125 USRHOQRNUMIHLC-FPXKJXHESA-N 425.554 4.661 0 40 IJAB Cc1n[nH]c(C)c1[C@H]1CCCN1CC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 540242102 QBCVURRECZNEHG-RCZVLFRGSA-N 441.579 4.593 0 40 IJAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 874952 XBASZVPIAYWFRT-FQEVSTJZSA-N 439.556 4.662 0 40 IJAB Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2c1C 926545 APZVUHVBUKJKFL-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1C 931847 CSGVDHCOQRNDRD-UHFFFAOYSA-N 431.561 4.815 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1 2147013 AEJITQQRWBLFLV-UHFFFAOYSA-N 432.476 4.994 0 40 IJAB biogenic O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccccc1Br 2209193 WOFPJDNKHCWFCE-UHFFFAOYSA-N 425.311 4.553 0 40 IJAB Cc1nn(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(N1CCCCC1)O2 2270460 DLSZNADSRWMZGT-UHFFFAOYSA-N 432.368 4.735 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)Cc4ccccc4)nn32)cc1 2404421 XKETUDOVGBFJGT-XZOQPEGZSA-N 439.519 4.614 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 2704210 NQMCQITUXHRMHL-FQEVSTJZSA-N 448.500 4.797 0 40 IJAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N3CCCCCC3)cc12 3226815 QMYRYAIFUARJGG-UHFFFAOYSA-N 431.945 4.608 0 40 IJAB COc1ccc(CN2C(=O)/C(=C\Nc3nc4c(s3)CCCC4)c3ccccc3C2=O)cc1 3425658 HGWHNSNNPVQYFA-ZHZULCJRSA-N 445.544 4.666 0 40 IJAB CSCc1c(C(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)oc2ccccc12 3433577 GUQHVVDGJCTIOI-UHFFFAOYSA-N 437.473 4.718 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2nc(-c3cccc(C)c3)no2)C2CCCCC2)cc1 8612310 VIKJPQOQFXOLTK-UHFFFAOYSA-N 441.553 4.577 0 40 IJAB CCOc1ccc(-c2nc(CN(CC)CC(=O)Nc3ccc(OC)cc3)cs2)cc1 8708407 CZQVZMWQFVYPFE-UHFFFAOYSA-N 425.554 4.678 0 40 IJAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1 8845296 PENJESNWZMGDDB-RUZDIDTESA-N 449.551 4.933 0 40 IJAB CCOc1ccc(C(=O)N(c2ccc(C(C)C)cc2)[C@H]2C=CS(=O)(=O)C2)cc1OCC 8884119 QHTPQMLRLHIATK-NRFANRHFSA-N 443.565 4.565 0 40 IJAB COc1ccc(NC(=O)N[C@@H](COC(=O)Nc2ccc(OC)cc2)c2ccccc2)cc1 8888221 BLCHWOUYSUPBNM-QFIPXVFZSA-N 435.480 4.815 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@@H](C)c3ccc(Cl)cc3)n2)cc1OC 8944392 LSNPKPOOEOJRNR-ZDUSSCGKSA-N 431.945 4.770 0 40 IJAB CN1C(=O)c2cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc2Oc2ccccc21 8961086 MXKQLSJOHCHWIU-UHFFFAOYSA-N 428.897 4.664 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9238313 AXAHRYFXVOUNGJ-RTWAWAEBSA-N 445.523 4.790 0 40 IJAB CSc1nc(NCCN(C)C)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 9273922 DAHNBKUKXZYRCF-UHFFFAOYSA-N 425.583 4.684 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(C)n1C[C@@H]1CCCO1 9463238 CDQFLYNWFRESJM-KRWDZBQOSA-N 431.945 4.962 0 40 IJAB Cc1ccc(-c2n[nH]c(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)n2)cc1 9513949 NSMOZFKDUKUSLS-QGZVFWFLSA-N 449.561 4.905 0 40 IJAB CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1 9671465 RSDRMZREEFYMGY-OAQYLSRUSA-N 427.504 4.525 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1 9672521 HNDAWCCQTBFAFH-UHFFFAOYSA-N 436.515 4.788 0 40 IJAB C[C@H](OC(=O)CSC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 9884561 CTBMOGNQEYLJMR-KRWDZBQOSA-N 449.528 4.808 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2nc3ccccc3s2)nnc1-c1cccnc1 10231065 MBEUPNHRKOPFSD-AWEZNQCLSA-N 438.582 4.725 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)c1 12172740 AJXQLNKDOPVRIH-UHFFFAOYSA-N 439.415 4.503 0 40 IJAB O=C1c2ccccc2C(=O)N1CCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(F)c1 12577690 WKVNBCKRRDXNQX-UHFFFAOYSA-N 446.522 4.671 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)OCc3cc(=O)oc4cc(C)c(C(C)C)cc34)CC2=O)cc1 12700745 CCALJBFTPNIMOV-GOSISDBHSA-N 433.504 4.630 0 40 IJAB CCCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1nnc(-c2ccco2)o1 12790512 FEJVBPSYCOIODV-UHFFFAOYSA-N 446.507 4.759 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccc(C)s3)nc3onc(C)c13)CC2 12858310 LCYZMRSGVHCNLZ-UHFFFAOYSA-N 449.532 4.784 0 40 IJAB O=C(CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccccc1Cl 12891358 MSZUOUULBXZHJH-UHFFFAOYSA-N 447.288 4.558 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12975914 RNRADLIYKSLMPR-MRXNPFEDSA-N 441.549 4.781 0 40 IJAB O=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)NCCO 13128643 FQBOLPGUMSRPCK-UHFFFAOYSA-N 432.907 4.710 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2sc3nc4c(C)cccc4cc3c2N)nc1C 13503429 YTXVVVLNNAAYKT-UHFFFAOYSA-N 426.523 4.534 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)c1 13512578 PFWGRHCSWAVTSX-UHFFFAOYSA-N 446.532 4.828 0 40 IJAB COc1ccc(Cn2nnnc2[C@@H](c2cccc(C(F)(F)F)c2)N2CCC(C)CC2)cc1 13561745 KBTZEFZXABBRPD-OAQYLSRUSA-N 445.489 4.570 0 40 IJAB COc1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(C2CC2)C4)cc1 13722805 FRIAGDVNHSUKLM-UHFFFAOYSA-N 433.382 4.927 0 40 IJAB biogenic Cc1ccc2c(C)c(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)oc2c1 13752095 HCFMZKDVSNJRFB-QGZVFWFLSA-N 431.941 4.533 0 40 IJAB COc1cc([C@@H]2S[C@@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccc(F)cc1 13995185 KNCUOKNLHZJZOI-RBZFPXEDSA-N 427.501 4.608 0 40 IJAB O=C(c1ccccc1)C1CCN(C(=O)COc2ccc(OCc3ccccc3)cc2)CC1 14412178 YQTCVKDKEOCIAI-UHFFFAOYSA-N 429.516 4.766 0 40 IJAB Clc1ccccc1CN1CCO[C@H](CSc2nnc(C3CC3)n2-c2ccccc2)C1 15480327 MTBRUCQKWZARNV-FQEVSTJZSA-N 441.000 4.791 0 40 IJAB O=C(CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1)Nc1cccc(F)c1 15882539 ZDEKQZQMWCEUPU-UHFFFAOYSA-N 441.919 4.505 0 40 IJAB CN(c1ccc(OCCOc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1F 15910592 BUOIPNZXBKPQNG-UHFFFAOYSA-N 435.904 4.762 0 40 IJAB O=C1C[C@@H](N2CCC(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 18222855 OOHUTZJTXBMHHW-LJQANCHMSA-N 436.861 4.870 0 40 IJAB COc1cccc(CN2CCC([C@H](NC(C)=O)c3ccccn3)CC2)c1OC1CCCC1 19020591 HHEOVNSGBCOUEW-VWLOTQADSA-N 437.584 4.501 0 40 IJAB Cc1cccc(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c1 19234744 QCGVYZQSONWWKQ-QHCPKHFHSA-N 429.568 4.518 0 40 IJAB COc1ccc(CN2CCC[C@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1 19555093 JWGROBAGJQJLRC-SQJMNOBHSA-N 433.527 4.613 0 40 IJAB COc1ccccc1NC(=O)c1cc([C@@H]2CCCN(Cc3ccc(F)c(F)c3)C2)no1 19571286 UWKCMRHUOYQFGS-MRXNPFEDSA-N 427.451 4.593 0 40 IJAB O=C(Nc1ccc(CN2CCCC2)cc1)c1cc(I)ccc1Cl 19632546 DAOBCZIRDPFRPJ-UHFFFAOYSA-N 440.712 4.793 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccccc1 19820156 YCHCUTBWSPKGAD-ZEQRLZLVSA-N 439.515 4.660 0 40 IJAB COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20444178 CTGDPVJLAVDJMW-UHFFFAOYSA-N 429.611 4.582 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1C 20528760 PVDDFYMDFMQFQR-OQLLNIDSSA-N 439.559 4.918 0 40 IJAB O=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1ccc(F)cc1F 21721716 FKLIDZDLHAAMAH-UHFFFAOYSA-N 432.477 4.821 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2C)cc1 22316029 UDZQPWLJBNAWRB-XMMPIXPASA-N 448.588 4.693 0 40 IJAB Cc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)c(F)c3)n2)c1 23126888 ATQLLNPBDJMNBH-UHFFFAOYSA-N 447.488 4.877 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc(-n2ccnc2)cc1 24050280 LSCDKJAAVVZUEM-UHFFFAOYSA-N 433.515 4.997 0 40 IJAB COc1cccc(Nc2nnc(SCC(=O)N(C)[C@@H]3CCCc4ccccc43)s2)c1 32573843 YCCIHGYJCMHLDK-LJQANCHMSA-N 440.594 4.918 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)Nc3ccccc3F)n2C)ccc2ccccc12 33741166 IGASZOJKYCCTJX-UHFFFAOYSA-N 436.512 4.726 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)c1 36062708 DRGHUXISHWSAHR-JXFKEZNVSA-N 431.374 4.698 0 40 IJAB CCn1ncc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4C)c3n2)c1C 36614325 ZJLKEQCNQGRUAH-UHFFFAOYSA-N 445.470 4.962 0 40 IJAB O=C(OCc1csc(-c2ccco2)n1)c1ccccc1-n1ncc(Cl)c(Cl)c1=O 37143126 KOPOVZXHXCKASR-UHFFFAOYSA-N 448.287 4.613 0 40 IJAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(NC(=O)N2CCOCC2)cc1 40268053 SQAHPUSXJVPIQT-UHFFFAOYSA-N 443.547 4.503 0 40 IJAB COc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=C1/SC(=N)NC1=O 41077994 NLMXKKQVGNUZAG-CXUHLZMHSA-N 439.320 4.598 0 40 IJAB COc1ccc(-n2c(SCc3cc(F)cc(F)c3)nc3ccccc3c2=O)c(OC)c1 67258907 RGEYTWUKQJCMMM-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N(CCc1cccs1)Cc1ccoc1 90612424 FZFRBSDMOHPPPH-UHFFFAOYSA-N 429.485 4.935 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 222551386 KVBZNNUBGOXBJO-FQEVSTJZSA-N 437.367 4.704 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223052462 JSRSCCMQIOISPD-DVECYGJZSA-N 442.625 4.604 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1C[C@@H]1CCCO1 223301673 FLLKRGSUBZHCOZ-NYVOZVTQSA-N 438.984 4.677 0 40 IJAB CC(C)c1ccccc1OCCNC(=O)COc1ccc(Br)cc1Cl 223781660 BVKWAGADKFZGQF-UHFFFAOYSA-N 426.738 4.800 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)c2)cc1 224043579 JDUCVQPWWHMQNW-SFHVURJKSA-N 438.549 4.604 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)c1 224172176 XAOAMRQFWSXUSQ-NRFANRHFSA-N 426.626 4.726 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 224208846 JIIOXHCZBJQBCN-GOSISDBHSA-N 433.017 4.763 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224350182 KUZJXJANTNWSOJ-NRFANRHFSA-N 445.003 4.960 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224736859 DZXDDSAYIJVZOJ-VWLOTQADSA-N 444.575 4.539 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1cccc(Cl)c1 225003295 KEQDALHDFJYRTD-LJQANCHMSA-N 426.988 4.791 0 40 IJAB COc1cccc([C@H](CC(=O)O)NC(=S)Nc2c(C)cc(Br)cc2C)c1 225223875 SHSXSESVZINQLY-INIZCTEOSA-N 437.359 4.577 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225455153 AHHFKRFNCMWKAQ-NHCUHLMSSA-N 438.612 4.737 0 40 IJAB S=C(NCc1nc(-c2cccs2)no1)Nc1ccc(Br)c(Cl)c1 225827172 DBQVJMSHLQLZMQ-UHFFFAOYSA-N 429.752 4.701 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)c2ccc3c(c2)ncn3C)C1 257218039 DBPVEHGGXIRUBU-KRWDZBQOSA-N 446.576 4.556 0 40 IJAB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1 408730537 HQUSQARQKKFFKS-ZDLGFXPLSA-N 428.282 4.606 0 40 IJAB Cc1ccsc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 408875600 KMIHLMRYKQYRJT-ZSOIEALJSA-N 426.441 4.750 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 408929005 GJBYKBIRIOKBGE-ONDHQXCVSA-N 429.314 4.719 0 40 IJAB O=C1N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccc(F)cc1 409010292 BVNHHUCNPCHCGI-WQRHYEAKSA-N 441.256 4.941 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(Br)cc1O 409131286 NEEAHVMPYPHZAB-LZYBPNLTSA-N 426.332 4.780 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@@H](COc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 585266576 HZLJEJVZRSNYSW-CYBMUJFWSA-N 427.423 4.781 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1 924162 LGGLKEOKODDIEW-JPYJTQIMSA-N 449.620 4.707 0 40 IJAB Cc1sc2nc(C(C)C)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2c1C 1340377 WTFUSSMVJKXRFF-UHFFFAOYSA-N 429.567 4.934 0 40 IJAB Cc1nc2ccccc2c2nnc(SCC(=O)N(Cc3ccccc3)c3ccccc3)n12 1583586 KCYYAXYSUZPACU-UHFFFAOYSA-N 439.544 4.911 0 40 IJAB CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 2181958 GCQXAEONRVIQBD-UHFFFAOYSA-N 442.606 4.821 0 40 IJAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)Nc3c(C)cccc3C)sc2=S)cc1 3018647 POFPAORIXGTVCW-UHFFFAOYSA-N 427.551 4.896 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc2c(c1)CCC2 3360447 RXOZURLSVFULLL-UHFFFAOYSA-N 441.556 4.664 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)c1 4093289 OUDCDZONTZOKPH-UHFFFAOYSA-N 448.504 4.604 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCCC(C)C)n2[C@@H]2CCCC[C@@H]2C)cc1 5830237 WCJSQYATMBZVJM-FXAWDEMLSA-N 430.618 4.959 0 40 IJAB CC(C)N(C(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1)C(C)C 8725896 TUUZGBLMZFMTGY-GOSISDBHSA-N 447.624 4.691 0 40 IJAB O=C1C(=O)N(OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1ccc(Cl)c(Cl)c1 8762909 VFFZWQAVSHITFU-UHFFFAOYSA-N 448.089 4.723 0 40 IJAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(Cl)c3)cs2)cc1 8851494 XSXYPZAGHMYHOE-UHFFFAOYSA-N 447.969 4.717 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)N1c2ccccc2OC[C@@H]1c1ccccc1 8965692 XJYRHDUOUGBBLI-HXUWFJFHSA-N 429.501 4.996 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1C 9236937 FCSSPDVBPSPABL-YADHBBJMSA-N 441.560 4.960 0 40 IJAB C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9245389 IMTYMOHLXFKUQM-PLWJUESGSA-N 446.484 4.698 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1Cc1ccco1 9307560 HJMMDKAYRZNBKF-UHFFFAOYSA-N 448.548 4.943 0 40 IJAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9409104 YHZYAYJEHSNMHW-DEOSSOPVSA-N 435.524 4.541 0 40 IJAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 9409141 VRLVFMVMMPEBKQ-AREMUKBSSA-N 439.515 4.969 0 40 IJAB OCCn1c(CSc2nnc(Nc3ccccc3F)s2)nc2ccc(Cl)cc21 9492192 DVQZAEBBZLYNEF-UHFFFAOYSA-N 435.937 4.709 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCCc3ccc4c(c3)OCCO4)cccc2c1=O 9592935 XGYJBDPSJRNNQT-UHFFFAOYSA-N 441.483 4.512 0 40 IJAB CC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)c1 9595444 PIFMBAGQWFWDND-UHFFFAOYSA-N 448.338 4.732 0 40 IJAB COc1ccccc1NC(=O)c1cc2ccccc2cc1O[C@H](C)C(=O)Nc1cc(C)on1 9783543 VUFUTIZROXLAMV-MRXNPFEDSA-N 445.475 4.803 0 40 IJAB O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 10433965 KXOMQSQASJOGAI-QFIPXVFZSA-N 433.577 4.974 0 40 IJAB CCOc1ccccc1-c1noc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)n1 11329082 IPBCPQFZOFEZOY-UHFFFAOYSA-N 448.479 4.761 0 40 IJAB COc1ccc2c(c1)NC1(CCN(Cc3cc4c(cc3Cl)OCO4)CC1)c1cccn1-2 12117294 XYLHBDNMEUDLMQ-UHFFFAOYSA-N 437.927 4.785 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Cl)cc1Cl 12292980 VVGUEFJRDZQXRM-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(Cc2cccs2)CC1 12600604 JKIQXWFXJBETMG-UHFFFAOYSA-N 448.617 4.679 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 12636793 QGAWRIVCUWREHR-FQEVSTJZSA-N 440.594 4.745 0 40 IJAB O=C(NC1CCN(c2ncc(-c3cccs3)c(-c3nccs3)n2)CC1)C1CCCC1 13266513 GYFQQKFUEQWFKH-UHFFFAOYSA-N 439.610 4.604 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(CC)cc3)n2CC)cc1 13842261 KBQLCLJMJHDUFY-UHFFFAOYSA-N 440.569 4.569 0 40 IJAB Cn1c(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)nnc1-c1ccccc1 14184895 RROVXEQCQXDUKP-OAQYLSRUSA-N 442.544 4.741 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 14200491 SZGVXLVVBYHHAM-UHFFFAOYSA-N 430.548 4.763 0 40 IJAB Cc1ccccc1C(=O)Nc1nnc(SCc2cc(=O)c3cccc(Cl)c3[nH]2)s1 15787078 ATRUXCDKPUQCMW-UHFFFAOYSA-N 442.953 4.886 0 40 IJAB Cc1cc2sc(NC(=S)NC(=O)COc3ccc(Cl)cc3)nc2cc1Cl 16284249 UUHCPKZSUGZHQS-UHFFFAOYSA-N 426.350 4.804 0 40 IJAB Cc1cc(C)n(CC(=O)Nc2cccc(Cl)c2C)c(=O)c1-c1nc(-c2ccccc2)no1 16840323 ZGRCKABYVLZGLS-UHFFFAOYSA-N 448.910 4.783 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2cccs2)o1 17665755 JQKUPMACKQVBCS-KBPBESRZSA-N 440.550 4.540 0 40 IJAB CC(C)c1nc(N2CCC(NC(=O)[C@H](C)c3ccccc3)CC2)ncc1-c1ccncc1 19451562 SBIZGPFGZNNHGP-LJQANCHMSA-N 429.568 4.551 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)Cc2ccccc2)C1 19579999 GUBTXRZZQBUQIK-AREMUKBSSA-N 432.589 4.507 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccccc2)nc2c1CC(=O)N2CC1CCCCC1 19740320 ZEUWQMNBJMTNCM-QFIPXVFZSA-N 432.568 4.622 0 40 IJAB COc1ccccc1C(=O)N1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2F)c(C)n1 19764709 ISSFTIFFQMSDHJ-NRFANRHFSA-N 448.498 4.552 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccccc1OCC 19818210 JNHLJVVLTQCQGJ-PKTZIBPZSA-N 449.551 4.596 0 40 IJAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O 21936391 MZBCUEHGBGVCPE-FZKQIMNGSA-N 440.956 4.859 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610669 WPWIUGNVLIDKNI-UHFFFAOYSA-N 449.016 4.952 0 40 IJAB Cc1cnc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3cccc(C(F)(F)F)c3)cs2)cn1 24842988 GEGFGPFNWOBNLY-INIZCTEOSA-N 448.470 4.753 0 40 IJAB CCCOc1ccc2ccccc2c1CN(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 25078151 CTOZOBSQXHDOKY-UHFFFAOYSA-N 431.492 4.518 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 25739024 SBVAPMQOYSGSTK-UHFFFAOYSA-N 447.604 4.787 0 40 IJAB C[C@@H](c1ccccc1)n1c(SCCn2c(=O)oc3ccccc32)nc2ccccc2c1=O 26035034 PJBXFIQYDNTNNU-KRWDZBQOSA-N 443.528 4.706 0 40 IJAB Cc1ccc(F)c(NC(=O)c2cc(Br)ccc2I)c1 27396792 QJQJDWMYXPDECP-UHFFFAOYSA-N 434.046 4.754 0 40 IJAB Cc1ccccc1CN1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1 27991042 UKDZESXTSNBKRZ-UHFFFAOYSA-N 427.907 4.709 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107054 UOQTYUPTNMGECJ-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB COc1ccc(C[C@@H](NC(=O)Cc2c(C)nn(CC(C)C)c2C)c2ccc(OC)cc2)cc1 32768805 RJKHFVYIVPWGTC-AREMUKBSSA-N 449.595 4.816 0 40 IJAB COc1ccc(CCN2C(=O)/C(=C\c3ccc(Br)cc3)SC2=S)cc1 35040636 DORLYAZPFPVNMT-SFQUDFHCSA-N 434.380 4.902 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccnc1 35288845 WNOUMUSKGCKFEV-UHFFFAOYSA-N 446.374 4.552 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1c[nH]nc1-c1ccc(Cl)cc1)CC(O)=N2 36359757 GGRAZAQNGFCQAX-ZDUSSCGKSA-N 440.294 4.791 0 40 IJAB CCC(=O)c1ccc(OC[C@H](O)CN2CCc3sccc3[C@H]2c2cccs2)cc1 36392122 FSUBNWJVMYDHSU-HXOBKFHXSA-N 427.591 4.790 0 40 IJAB CC[C@@H](NC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O)c1ccc(Br)cc1 37117667 DZLJUNKISDORGX-NHCUHLMSSA-N 427.342 4.981 0 40 IJAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38854552 XPMZDGQWYZSBNF-FQEVSTJZSA-N 437.559 4.739 0 40 IJAB COc1ccc(C(=O)c2cn(-c3ccccc3)nc2C(=O)c2nc3ccccc3s2)cc1 39929974 USSYEZUTCVSWKA-UHFFFAOYSA-N 439.496 4.953 0 40 IJAB O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1ccc(Oc2ccccc2)cc1 44901437 PRXDAGDSNUAISC-UHFFFAOYSA-N 431.879 4.995 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1 49006718 LACHBRJPIRYXAI-UHFFFAOYSA-N 428.945 4.790 0 40 IJAB Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc(NC(=O)NC2CC2)cc1 58331370 YDYMITVVNTZXEE-UHFFFAOYSA-N 428.492 4.784 0 40 IJAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1 67292207 JESSHNROMFKQGN-UEAMBXKFSA-N 441.325 4.645 0 40 IJAB O=C(CSc1ncn[nH]1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 89821510 LSIJNKFABIXGQN-XAXZLRJXSA-N 429.549 4.720 0 40 IJAB Cc1cc(Br)cc(C)c1NCc1nccn1CC(=O)N1[C@H](C)CCC[C@H]1C 96012846 NLSMKIAOSKQFSE-IAGOWNOFSA-N 433.394 4.664 0 40 IJAB CC(C)CNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 96319087 FMNIADGZXCFEDS-UHFFFAOYSA-N 434.867 4.545 0 40 IJAB CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 102764604 OPQARVUTIOVVNJ-UBFVSLLYSA-N 442.515 4.753 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103717189 NLEWFFGIINIAOD-LBPRGKRZSA-N 441.247 4.768 0 40 IJAB C[C@@H](CNC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCc2ccccc2C1 105569092 HMNUYETUMYNSMX-OHLIWPPHSA-N 445.445 4.673 0 40 IJAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 214436057 UNQQAVZJLIMCCZ-FRKPEAEDSA-N 438.288 4.693 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCSCc1ccccc1Cl 219675227 RNRIEAYNOBNUCO-CYBMUJFWSA-N 428.779 4.919 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(OC(C)C)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220736047 GIEAUIDQHPPSCO-FQEVSTJZSA-N 438.977 4.619 0 40 IJAB CCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 222868802 SPGPCCKJTMIJFK-NRFANRHFSA-N 445.401 4.571 0 40 IJAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222893069 IPCRSNFMVFZMOV-GOSISDBHSA-N 428.548 4.660 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 223224562 APXLWGMYQNFEKM-SANMLTNESA-N 428.576 4.622 0 40 IJAB COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 223348598 JTDNENRODPBLTP-AREMUKBSSA-N 444.575 4.780 0 40 IJAB COc1cccc(CN(C(=O)CSc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224015021 STRGSKKHPRYWGN-LJQANCHMSA-N 440.609 4.572 0 40 IJAB Cc1c(Cl)cnc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)c1Cl 224025714 VZMQWQLYJBFTOR-UHFFFAOYSA-N 428.360 4.871 0 40 IJAB Cc1ccc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224078380 QQTHUONXAQFMFQ-OAQYLSRUSA-N 438.637 4.747 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 224311968 VQCXSVMMIRSSIF-NRFANRHFSA-N 433.017 4.825 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N[C@@H](C)c3ccccc3)c2)cc1 224339084 FZXOPBNGPRTODH-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 224517813 NJPODEYWWVAIGH-NRFANRHFSA-N 449.016 4.525 0 40 IJAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1 224562911 BRVPQTRAESQJPI-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)ccc21 225154548 GKWIQHMATGWWJM-UHFFFAOYSA-N 431.366 4.893 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 225164559 SHGIJOGYXBXNBX-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1 225591372 UQWDNQBOVOBILR-OAHLLOKOSA-N 434.939 4.586 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OC)c(OC)c2)cc1 408623040 CNCQCOCIMHJXLJ-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB CC1CCN(Cc2ccc(NC(=O)[C@](C)(O)c3ccc(F)c(Br)c3)cc2)CC1 1136279499 FAEBOKRCIPBGDK-JOCHJYFZSA-N 449.364 4.666 0 40 IJAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)COc1ccc(Oc2ccccn2)cc1 1287989418 XSPMJKGCJBQWKW-UHFFFAOYSA-N 431.448 4.549 0 40 IJAB O=C(Nc1nc([C@H]2CCCN2Cc2cncs2)cs1)c1ccc(Br)cc1 1615130803 SYUVSTKDGCVCEV-MRXNPFEDSA-N 449.399 4.952 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@@H]2Sc2ncccn2)cc1 797116 OITMRGUQXMGHLC-YADHBBJMSA-N 433.558 4.805 0 40 IJAB aggregator COc1cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)cc(OC)c1OC 798289 KYAWUDLEPXHMHZ-UHFFFAOYSA-N 427.478 4.700 0 40 IJAB COc1cc2cc(C)c(SCC(=O)Nc3nc4c(s3)CCCC4)nc2cc1OC 928275 VGLJFTVVKAGQES-UHFFFAOYSA-N 429.567 4.627 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccc(F)cc1 1320602 BDTLTPVDYRCJFJ-HSZRJFAPSA-N 427.834 4.626 0 40 IJAB O=C(CCCCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1Br 2183316 OQKLJYZSTOTKDE-UHFFFAOYSA-N 429.314 4.634 0 40 IJAB CC(C)(C)c1ccc([C@@H]2CC(=O)c3cnc(N[C@@H]4OC(=O)c5ccccc54)nc3C2)cc1 2412822 OUXINPKKHJXQRH-QMHKHESXSA-N 427.504 4.968 0 40 IJAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 2448895 XINMXMIHPLCSES-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)c1ccc(Br)cc1 2627066 SQIGVRJHXNBBFH-JTQLQIEISA-N 433.283 4.591 0 40 IJAB CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C(F)(F)F)oc2c1 3214002 MKWDDFNZPXMRPH-UHFFFAOYSA-N 426.318 4.685 0 40 IJAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N)c1cccc2ccccc12 3356176 AGWZFJQQBZCBHZ-UHFFFAOYSA-N 437.956 4.611 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1F)C(=O)N(C)c1ccccc1 3395742 WRHBYVMVQYPLMP-MRXNPFEDSA-N 433.512 4.612 0 40 IJAB CCCCCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 8384469 PCOYZUPPFVDGAQ-QHCPKHFHSA-N 443.609 4.648 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)cc1 8831208 HOVXTXMBFSDMGN-UHFFFAOYSA-N 443.576 4.981 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c12 8943375 SCULFNFMQMIMQS-SNVBAGLBSA-N 436.990 4.661 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)ccc1F 9169516 UIDAGTYDSDZQLT-UHFFFAOYSA-N 448.560 4.733 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc(Nc2ccccc2)cc1 9186043 KELXLAXVMUJZDB-UHFFFAOYSA-N 440.594 4.798 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238245 SHWDVGJZZXFRIT-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(N3CCOCC3)cc2)cc1 9422614 OQUQNMXRFCEGKD-RUZDIDTESA-N 429.520 4.693 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nnc1-c1ccc(Cl)cc1 9507807 VBDLAQUEXBBNJO-UHFFFAOYSA-N 432.977 4.658 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2cccnc2n(Cc2ccccc2F)c1=O 10188151 NAQRKALYAGMBAJ-UHFFFAOYSA-N 441.384 4.855 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccccc4Cl)ccc32)cc1 10327582 AONRKWIONSGBMF-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Cc1sc2nc([C@@H](C)Sc3nnc(NCCc4ccccc4)s3)[nH]c(=O)c2c1C 10776755 UMSDAGANPFYLHO-CYBMUJFWSA-N 443.623 4.961 0 40 IJAB O=C(NCCCCOc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1cccnc1 12392730 UALBNPUVKNSNKC-UHFFFAOYSA-N 430.483 4.662 0 40 IJAB COc1ccc(Nc2nnc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)s2)cc1 12524947 NCOCMFCJOSEGIX-GOSISDBHSA-N 426.567 4.746 0 40 IJAB CCCCc1ccc(-n2nnnc2SCC(=O)c2ccccc2Br)cc1 12619389 DFTQKXGMEJIOPV-UHFFFAOYSA-N 431.359 4.742 0 40 IJAB COc1cccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2ccco2)c2ccccc2)c1 12880906 RNBOAFHIEVTPMV-VWLOTQADSA-N 440.499 4.993 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1 12943404 XEJFXAGGUSLKLE-SXYIGIQMSA-N 445.401 4.903 0 40 IJAB COc1ccc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 13141443 MMWFXTYPSDMXTL-UHFFFAOYSA-N 429.929 4.829 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1 13502391 PGLFQOWMMDUVTQ-DEOSSOPVSA-N 428.536 4.622 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 13992484 YMRVXXCLNPILNC-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)Nc2ccc(C(N)=O)cc2)cc1 14094482 XZCAFPOCXQVFCU-UHFFFAOYSA-N 430.895 4.852 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 14428082 DIJXSPCCGZYQRA-UHFFFAOYSA-N 438.549 4.643 0 40 IJAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC 15081472 YEPMSFSPYFFYCG-CQSZACIVSA-N 427.453 4.744 0 40 IJAB COc1ccc(CC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)cc1 15778702 POCFEHBVOPTLMQ-JOCHJYFZSA-N 433.895 4.847 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccc3ncsc3c2)c(C)n1Cc1ccc2c(c1)OCO2 16045698 ARBQLRDDOANIGF-UHFFFAOYSA-N 448.500 4.531 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 16479564 SMYREJHIHRYXPT-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(CN2CCCCC2)cc1 18056499 FJSUZYLCWWNTNS-UHFFFAOYSA-N 427.976 4.735 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)n1 19239807 IURWBXAKUKMNTA-OAQYLSRUSA-N 442.972 4.725 0 40 IJAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1cccc(F)c1 19630747 DRIXQFVOKIDUSG-UHFFFAOYSA-N 439.903 4.648 0 40 IJAB CCc1cccc(C)c1NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 19677024 BCBBOGJIYSHGNR-UHFFFAOYSA-N 429.358 4.811 0 40 IJAB COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2 19692192 OEZULASAWNOPBB-UHFFFAOYSA-N 442.563 4.698 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860361 RRJPANMKJRJDKF-GOSISDBHSA-N 434.989 4.644 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1)c1ccccc1 20023908 NWGUYDPGCJZBRI-INIZCTEOSA-N 444.503 4.576 0 40 IJAB Cc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CCc3ccccc3)nc12 20743968 BCPJKETWZSCQKV-UHFFFAOYSA-N 444.000 4.556 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc2C)cc1 22275172 XBWCUIUVFJVPBV-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB FC(F)Sc1nc2ccccc2n1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 23842189 LRKBEAYOIFOMKM-UHFFFAOYSA-N 443.445 4.545 0 40 IJAB CCCn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1 27019045 UYOBNEITKRUJBH-FCQUAONHSA-N 427.595 4.644 0 40 IJAB O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1cccc2cccnc12 27937499 GXZOLPKUXSBGLA-UHFFFAOYSA-N 439.235 4.729 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)c1 27971899 RCWPFHXUMFQVLF-UHFFFAOYSA-N 429.476 4.856 0 40 IJAB CN1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 30879529 LQCCHLGDAOGDGN-SFTDATJTSA-N 431.471 4.596 0 40 IJAB biogenic,in-vitro CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(Br)cc3C)cc2)c1C 32818896 FKLKXLXWTRSAEK-UHFFFAOYSA-N 442.313 4.681 0 40 IJAB CCOc1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3cc(C)ccc3n2)cc1 33068192 SDYXNDYNOFTIEE-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc(C4CC4)n(C(C)(C)C)n3)n2)c1 36397649 NJSCGPYRQZMYNS-UHFFFAOYSA-N 426.542 4.909 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)Cc2cc(C)ccc2C)cc1 38753545 VQRWQRWHJNBXGF-UHFFFAOYSA-N 438.549 4.602 0 40 IJAB COc1ccc(CNC(=O)Cn2ccc3ccc(OCc4ccccc4)cc32)cc1OC 40286357 UKCQPAQGAZQVSH-UHFFFAOYSA-N 430.504 4.554 0 40 IJAB COc1cccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@@H]2c2ccc(C(=O)O)cc2)c1 40485633 PKGCAIZHCQOILC-QHCPKHFHSA-N 429.472 4.755 0 40 IJAB COc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(F)cc4)cc3)cn2)c1 49421832 ZRTBKZHJTVRKBI-UHFFFAOYSA-N 444.466 4.584 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3C)nc3ccsc3c2=O)c1 57487470 WVFHAKDPLICQIP-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)c2nn(CC(C)C)c3ncccc23)cc1 57774309 IZORZAQNEIXOBT-DEOSSOPVSA-N 442.563 4.739 0 40 IJAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(N[C@@H](C)c3ccccc3)cc2)no1 58226934 VFLGTHSJFRUSKL-IRXDYDNUSA-N 438.553 4.855 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)[C@H]1CCCN(C(=O)c2cccs2)C1 72271217 FBULOQBAJCNJQP-SFHVURJKSA-N 448.592 4.778 0 40 IJAB O=C1c2ccccc2N[C@@H](C2=Cc3cc(Br)ccc3OC2)N1CC(F)(F)F 84576902 KDCCBLQLYBXWPD-QGZVFWFLSA-N 439.231 4.681 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(CSc2nccn2C)CC1 90608191 UUHPSNKVJLQROC-UHFFFAOYSA-N 430.961 4.681 0 40 IJAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(CC[C@@H](O)c2ccccc2)cc1 95348892 WVAJXSAWWUEJHI-FYYLOGMGSA-N 432.545 4.794 0 40 IJAB O=S(=O)(N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1ccc(Cl)cc1C(F)(F)F 95953833 MJEZNMIOCCMIBI-DOTOQJQBSA-N 437.842 4.697 0 40 IJAB CC(C)[C@@H](O)C1(CNC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)CC1 95987348 NSKVMOQINCEJIJ-LJQANCHMSA-N 449.473 4.876 0 40 IJAB COc1ccccc1CCC(=O)NC[C@H]1CC[C@H](c2nc(C)ncc2-c2ccncc2)CC1 100738819 BCRYWFKDDKVZLE-UHGJSFDGSA-N 444.579 4.878 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c(C)[nH]c5ccccc45)[C@@H]3C2=O)cc1 101101979 IMAMIZIOEHBMBJ-GVAUOCQISA-N 437.499 4.836 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2CC)cc1 107980539 KRVKMGYZKTWJPI-HNNXBMFYSA-N 435.553 4.529 0 40 IJAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccccc1 216328947 YTTMDJROAKWIII-NRFANRHFSA-N 434.989 4.642 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(N(C)S(C)(=O)=O)c(C)c3)ccc21 222478354 HAMDZLZENIFYKX-UHFFFAOYSA-N 435.549 4.771 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 222531929 BBNGPIHKRKOMGD-HTAPYJJXSA-N 430.976 4.613 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222630524 ZYQZCMVGKZWFRH-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222630679 ZMRZFCNXJPJEGF-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 222765315 ZPHWEWGASQZLNX-OAHLLOKOSA-N 445.346 4.689 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C 223066919 GOQPIUHXYPTAKV-OALUTQOASA-N 430.976 4.668 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1cccnc1 223335821 AKBQIIBJELLRLX-GOTSBHOMSA-N 429.549 4.650 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Cl)cc2C)cc1 224010320 GIMGFWMYBYBWES-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 224630784 WQKRWIZYIBKWGV-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225583053 NUEISTFFMXRTBF-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 225656725 YVWNWIRVOGSGJA-CVDCTZTESA-N 428.548 4.543 0 40 IJAB CCOc1ccc([C@H](C)NC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1OCC 225751989 MJMVVSVOTAXVEM-KRWDZBQOSA-N 441.597 4.967 0 40 IJAB CCOc1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)cc(OCC)c1OCC 225756310 HPHUXIZTKBWWCP-UHFFFAOYSA-N 426.538 4.936 0 40 IJAB Cc1ccc(C2(C(=O)N3CCC[C@@H](Cc4ccc5cc[nH]c5n4)CC3)CCOCC2)cc1 257212946 CFNWDEGIUYWENH-OAQYLSRUSA-N 431.580 4.791 0 40 IJAB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)C2CCC2)CC1 257266857 MEWHYTVZTSRQBH-UHFFFAOYSA-N 430.592 4.916 0 40 IJAB O=C(Cc1ccccc1)N1CCO[C@@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 257309146 TZTNWTBPDTXNMD-HSZRJFAPSA-N 440.465 4.834 0 40 IJAB Cc1ccc(Nc2cc(C)nc([C@H]3CCCN(C(=O)c4cnn5cc(C)cnc45)C3)c2)cc1 257310646 UFYMONPBXJRUEH-FQEVSTJZSA-N 440.551 4.813 0 40 IJAB Cc1cccc(OCCNc2ncc(C(=O)O)c(COc3ccc(F)c(Cl)c3)n2)c1C 257330987 XQXCOTBGVYDHKK-UHFFFAOYSA-N 445.878 4.654 0 40 IJAB CCOc1ccccc1-c1nc(SCc2nc(O)c3c4c(sc3n2)CCCC4)n[nH]1 408583415 UJZMTBVCNNFZDP-UHFFFAOYSA-N 439.566 4.752 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408592987 LIRBSMGQIGUNDC-FQEVSTJZSA-N 449.359 4.522 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3C(=O)OC(C)C)C(=O)[C@@H]21)c1ccccc1 408625837 ZIAHTKYRTFHYSR-CHOVIJNXSA-N 427.500 4.647 0 40 IJAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc(O)nc2cc(F)ccc12)OCCO3 523496776 PQEAYEXDNFBSGZ-HNNXBMFYSA-N 448.494 4.880 0 40 IJAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc3c2ccn3C)c2ccccc21 1075997723 SMQIRDTZYWQTBV-OAQYLSRUSA-N 446.551 4.745 0 40 IJAB biogenic Cc1ccc(NC2=C(Cl)C(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 938205 PZMHKJZWPDHORV-UHFFFAOYSA-N 440.124 4.842 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1C 1357300 PMUFGLOBWHDACO-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB CCCCc1nc2sc3c(NCC(OC)OC)nc(SC)nc3c2c2c1CCC2 2409980 XJYVLUPSUTZWEO-UHFFFAOYSA-N 432.615 4.824 0 40 IJAB Cc1cc(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(C)n1Cc1ccco1 2659026 LUIGJULUBHPHTL-UHFFFAOYSA-N 431.275 4.532 0 40 IJAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1 4090961 LSALHDOLGVOJOO-NTCAYCPXSA-N 445.544 4.782 0 40 IJAB CCCCCN(CCCCC)C[C@@H](C)NC(=O)[C@H](C)n1cc(Br)c(C)n1 6398428 FGLYQBDHQHNYRX-AEFFLSMTSA-N 429.447 4.702 0 40 IJAB COc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)cc1 8751956 MIVVLOJCELFARM-UHFFFAOYSA-N 433.504 4.765 0 40 IJAB biogenic C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)c2C(N)=O)C1 8831609 SZDFBSKRVJPLKE-AWEZNQCLSA-N 449.601 4.766 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccccc3F)cc21 8959994 PIAXPUIYWNDRPF-UHFFFAOYSA-N 428.504 4.641 0 40 IJAB CCCN(CCC)C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(C)cc1 9238680 JVFMSYAGELZABS-LEWJYISDSA-N 435.597 4.661 0 40 IJAB COc1cccc(-c2noc(CSc3nnc(Cc4cccs4)n3C3CC3)n2)c1 9336828 PEVYTYWVGRKDNQ-UHFFFAOYSA-N 425.539 4.616 0 40 IJAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)Cc1ccc2c(c1)OCCO2 9579025 ZASPVEREOJSTLB-UHFFFAOYSA-N 442.309 4.681 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccnc2)cc1 9679305 LNFFEGLEOLLZEK-DEOSSOPVSA-N 438.487 4.707 0 40 IJAB Oc1c([C@@H](c2cccs2)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 9808590 HIFYIMCCPRITCP-GOSISDBHSA-N 434.546 4.966 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)c1 9969170 MMMMCPDCLXLFOE-UHFFFAOYSA-N 447.535 4.661 0 40 IJAB COc1cccc(C(=O)N2c3ncnn3[C@H](c3ccccc3OC)C[C@@H]2c2ccccc2)c1 10060391 KMZLTTWIRSLQHT-PKTZIBPZSA-N 440.503 4.677 0 40 IJAB Cc1ccc(C)c(OC[C@H](O)Cn2c([C@H](C)NC(=O)c3ccccc3)nc3ccccc32)c1 12506101 YWEQXIULSGOPDF-RBBKRZOGSA-N 443.547 4.584 0 40 IJAB COc1ccc(CCC2CCN(C(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)cc1 12820061 PIEJJBIOSKXLOT-UHFFFAOYSA-N 449.378 4.603 0 40 IJAB CCC(=O)Nc1ccc(-c2nc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)cs2)cc1 12825577 MUNOLCXKGZQOSC-UHFFFAOYSA-N 443.594 4.856 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1ccccc1C 12868242 AXSWVWISQVBKPD-SFHVURJKSA-N 428.583 4.601 0 40 IJAB O=C(Nc1ccccc1)[C@H]1CCCN1C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 12933585 WUEJSWNFJJOAEM-OAQYLSRUSA-N 442.544 4.844 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1SCC(=O)NCc1ccco1 13042422 WUZAKJGEMMVGCU-UHFFFAOYSA-N 444.940 4.911 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccco2)n1C)c1ccccc1 13114804 FOXXKDQEQVSHRN-FQEVSTJZSA-N 434.521 4.946 0 40 IJAB CC(=O)c1ccc(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 14075686 LSXSBFKZXFKTEB-UHFFFAOYSA-N 445.544 4.563 0 40 IJAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(C(C)(C)C)ccc2O)cc1 14185964 HKMVBGJVADRQHC-UHFFFAOYSA-N 426.542 4.648 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)c2nc3ccccc3s2)c1 14498032 PSLMXWLLBXLJQT-UHFFFAOYSA-N 436.558 4.589 0 40 IJAB Cc1cc(C)cc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)c1 15865446 KYXDAKPQOYJQKU-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB Cc1cc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)ccc1F 15942503 FJAAADCGZCPQJS-UHFFFAOYSA-N 430.501 4.786 0 40 IJAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)c(C)c3cc2c1C 15954301 HCOCIDUQXBEECN-HFJWLAOPSA-N 437.536 4.551 0 40 IJAB biogenic O=C(CCc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1ccc(F)cc1 16978041 LMKILAOILWBVEO-UHFFFAOYSA-N 432.908 4.829 0 40 IJAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)CC1 17097594 NUZMNVDZOFKXIB-UHFFFAOYSA-N 431.536 4.549 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C 17101175 COGVJHFAZIRBCR-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB CNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2cc(C(C)C)no2)C1 19212574 RUJBUOUSRQPKSX-HHHXNRCGSA-N 445.563 4.594 0 40 IJAB COc1cccc(CN2CCC[C@H]([C@@H](NC(=O)c3ccccc3C)c3ccccn3)C2)c1 19236829 FMJMGKYZQJTKMJ-BKMJKUGQSA-N 429.564 4.782 0 40 IJAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)NCCc1c[nH]c2ccccc12 19354868 XHONPUQFTFWAHA-UHFFFAOYSA-N 430.455 4.581 0 40 IJAB C[C@H](C(=O)NCCn1ncc(-c2ccc(Cl)cc2)c1-c1nccn1C)c1ccccc1 19459415 BETMOXVGGKHIIK-KRWDZBQOSA-N 433.943 4.524 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@@H]3CCCN(C(=O)Cc4ccccc4)C3)cc(C(F)(F)F)c12 19695768 OKVCJFHPOPQHLP-MRXNPFEDSA-N 445.489 4.746 0 40 IJAB Cc1ccc(N2CCN(CN3C(=O)S/C(=C/c4ccccc4F)C3=O)CC2)cc1Cl 19911710 CROLNNNUSBQXDZ-UDWIEESQSA-N 445.947 4.604 0 40 IJAB COc1ccc(N(Cc2ccccc2)C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 20896671 BEENECHUMUCXLV-UHFFFAOYSA-N 442.471 4.968 0 40 IJAB Cc1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 22274923 QQIXHDSUZJZEAE-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 22773713 XTCWXCVHLLWRCY-FMIVXFBMSA-N 427.548 4.748 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606490 RNAGDSDDRKOBKG-KRWDZBQOSA-N 442.562 4.580 0 40 IJAB Cc1cccc(N2CCN(CCCc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1 24992545 RCRMMCLJAQJPFZ-UHFFFAOYSA-N 430.474 4.819 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CSc2ccc(F)cc2)cs1 30702259 XTXJUYVMDZTWNA-UHFFFAOYSA-N 430.526 4.607 0 40 IJAB O=C1CCCc2cc(C(=O)CSc3nc(C(F)(F)F)nc4ccccc34)ccc2N1 32328233 JWRBGHPHUWNDKZ-UHFFFAOYSA-N 431.439 4.898 0 40 IJAB COc1cc(-c2nn(CN(C)[C@H]3CCCc4ccccc43)c(=S)o2)cc(OC)c1OC 32899415 SDVHCPGHTAAIBK-SFHVURJKSA-N 441.553 4.865 0 40 IJAB COc1cccc(NC(=O)Nc2ccc(CC3=NCCc4cc(OC)c(OC)cc43)cc2)c1 33892589 PMGGNRAIAPYQHZ-UHFFFAOYSA-N 445.519 4.944 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 35290129 DUVHBFYVQDJYHE-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB CNC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 44087656 VUDBXJLSMCLCJF-UHFFFAOYSA-N 436.762 4.793 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(c2ccc(Sc3ccccc3)nn2)CC1 45921599 XUCBKJZQCMFALH-FQEVSTJZSA-N 446.620 4.982 0 40 IJAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C(=O)c2c(C)nn(C)c2C)cc1 58574995 VYUONOVKMFZVQU-UHFFFAOYSA-N 427.888 4.703 0 40 IJAB CC(C)(C)OC(=O)N(CCCNC(=O)c1ccc(C(F)(F)F)cc1)Cc1cccnc1 59332618 HCEJIVVBAFIEIX-UHFFFAOYSA-N 437.462 4.658 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(NC(C)=O)cc1)[C@H]3c1cccnc1 72341995 ZHHDSRNSTGAMIO-SANMLTNESA-N 426.520 4.678 0 40 IJAB CC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](c2ccccc2C)[C@@H]2CCC[C@H](C)C2)c1C 84235011 WQRRTBKGNADZIP-GANZUKCXSA-N 435.568 4.884 0 40 IJAB Cc1ccccc1-c1nc(CN2N=C(c3ccccc3)c3ccccc3S2(=O)=O)c(C)o1 90610253 IPBSACZEOYIMTA-UHFFFAOYSA-N 443.528 4.915 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2c[nH]nc2-c2ccc(F)cc2)S1 96117229 GEKRGMOLZUIUON-KXBFYZLASA-N 441.532 4.722 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@@H]4CC[C@@H]3C4)ccc2Cl)c1C 100412451 UCGINXJBCJVAOB-QINHECLXSA-N 432.973 4.676 0 40 IJAB COC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2cccc3ccccc23)C1=O 106753174 KBIRFNAXLWARTP-BKUYFWCQSA-N 433.485 4.628 0 40 IJAB COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 107654099 XZGMYEPLUVGFEE-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 113885286 MUDSGWHHRVATAG-UHFFFAOYSA-N 443.135 4.669 0 40 IJAB CC[C@H](C(=O)Nc1ccc(OC(C)C)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220718322 CLMRSYNAOUMVIV-LJQANCHMSA-N 438.977 4.619 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222439457 MOZLQABUIVVUTK-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 222852874 YGLMTKXMGZFYIB-QHCPKHFHSA-N 442.625 4.818 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 223026697 ZXAFCGOWGYGQCZ-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 223081850 CJCWANUQACQJOF-KRWDZBQOSA-N 432.495 4.918 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 224338607 ZKDTZCJJVOOHIP-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559071 MFVJUHAUESBJHR-MRXNPFEDSA-N 442.512 4.595 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 224669119 ZWRBOGIPYYGQOY-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 224742695 YZHVTQMKXQGJHB-SFHVURJKSA-N 433.017 4.825 0 40 IJAB COc1ccc(-c2cnc(CCC(=O)Nc3cc(OC)c(Cl)cc3OC)o2)c(OC)c1 224872839 IHVPVGQHXGULMA-UHFFFAOYSA-N 446.887 4.601 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C 224880010 PBPFWJROYOVHNU-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1Cl 225003199 CNBUJZHMASCCBQ-LJQANCHMSA-N 426.988 4.791 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 225202625 QZYGLOBNOFELQM-JLPGSUDCSA-N 438.483 4.950 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1 225497899 QBOVOGHYBPVFTF-RUZDIDTESA-N 446.616 4.863 0 40 IJAB CCCCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nc2ccccc2c1=O 225530771 UFBWSIZHRBWINO-UHFFFAOYSA-N 436.537 4.938 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)CC(C)(C)c3ccccc3)ccc21 225716850 XUPGQGMSABUQNX-INIZCTEOSA-N 432.611 4.679 0 40 IJAB FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCc2ccccc2)n1 225929439 GFVJEGCBKUATCB-UHFFFAOYSA-N 429.471 4.502 0 40 IJAB Cc1noc(C)c1CC(=O)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 257233092 GNTHWLWEHRMVIF-UAPYVXQJSA-N 445.523 4.522 0 40 IJAB COc1cccc(CC(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)c1 257272357 NCDASCOHPFADGU-XUZZJYLKSA-N 441.955 4.813 0 40 IJAB COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4ccc5ncccc5c4)C3)CCOCC2)cc1 257296920 RFABFNSUSITMOP-QFIPXVFZSA-N 444.575 4.773 0 40 IJAB COc1ccc(-c2cc(C(=O)N(CCc3ccccc3)CC(=O)O)c3ccccc3n2)cc1 257317989 VMARCXBNYMJBCU-UHFFFAOYSA-N 440.499 4.680 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](CC)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 260592403 VUDSLNGENPMAJV-PKTZIBPZSA-N 446.613 4.514 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260951712 ZEDXFEPLGWZYDB-OPAMFIHVSA-N 449.016 4.559 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(OC)c1 408593514 AFXRJWUZOATDAX-UHFFFAOYSA-N 448.548 4.770 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 408630660 WQVFZMXSKFLFRI-UHFFFAOYSA-N 438.549 4.692 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)Nc4ccc(C)cc4C)c3)CC2=O)cc1 408641653 KWVWVFBBDDSSCM-NRFANRHFSA-N 441.531 4.856 0 40 IJAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1 409006211 YZKDICITNGHAFE-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccccc2Cl)cc1 409066082 VMSHQAYUMWBQCG-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 409128287 DLFPZVWDDZCZNO-JAIQZWGSSA-N 438.480 4.580 0 40 IJAB COC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 409135511 RTZILMXDDSMKHH-ZDLGFXPLSA-N 426.881 4.709 0 40 IJAB COc1ccc(C[C@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br 409161753 PITQUMOHDUPMDQ-MRXNPFEDSA-N 440.746 4.918 0 40 IJAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409351455 USYGXXFXYYQTOX-BOPFTXTBSA-N 445.338 4.687 0 40 IJAB O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)N1CCN(C(=O)C2CC2)CC1 524827959 FDMIJSUGJRVCLW-UHFFFAOYSA-N 433.430 4.584 0 40 IJAB O=C(Nc1ccc(Oc2cccnc2)nc1)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 551177533 OXKUSQOMPMDMDS-INIZCTEOSA-N 443.290 4.567 0 40 IJAB COc1cc(OC)cc(-c2nnc(N(C)Cc3c(C)noc3C)n2C[C@H]2CCC[C@H]2C)c1 1504118718 FQYNKHFQVHYBLQ-CRAIPNDOSA-N 439.560 4.640 0 40 IJAB Cc1cccnc1CN1CCC(N2C(=O)NCCc3ccccc3[C@H]2c2ccccc2)CC1 1615528510 ACCUEKHGWYWFMA-HHHXNRCGSA-N 440.591 4.712 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)C3c4ccccc4Oc4ccccc43)sc2c1 668718 ISDGWVBNVCKEKB-UHFFFAOYSA-N 436.514 4.576 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)Nc1cccc(Cl)c1 923630 SATVWVSLXVHJLQ-UHFFFAOYSA-N 449.967 4.967 0 40 IJAB Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2159359 XWYMYMZNIORHJY-UHFFFAOYSA-N 441.524 4.757 0 40 IJAB biogenic COc1ccccc1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 2631475 AKXMJHMECANYCI-UHFFFAOYSA-N 434.492 4.568 0 40 IJAB O=C(COC(=O)c1cccc(Cl)c1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3291452 BLEHVNWBPWHCIK-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cnc(Cl)c(Cl)c2)c2ccccc2)c1 3299765 WKYAWXRCLOLFDO-SFHVURJKSA-N 431.275 4.934 0 40 IJAB COc1cc(C(=O)NC(=S)NC2CCCCCCCCCCC2)cc(OC)c1OC 5188719 HOPNHZOIYSOMAH-UHFFFAOYSA-N 436.618 4.990 0 40 IJAB C[C@H](O)c1cccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 8444553 NGFZCYZIFJLMFQ-XNJJOIOASA-N 436.459 4.911 0 40 IJAB Cc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1 8686928 HDYVRWWHPKPOGI-UHFFFAOYSA-N 438.936 4.635 0 40 IJAB COc1ccccc1-c1noc(CSc2nnc(Cc3cccs3)n2C2CC2)n1 8723712 TVKUAYTYQPMYLB-UHFFFAOYSA-N 425.539 4.616 0 40 IJAB Cc1nc2nc(CC(=O)Nc3cccc(Cl)c3)nn2c(C)c1Cc1ccc(Cl)cc1 9305288 OMRKLTFNYVRHDJ-UHFFFAOYSA-N 440.334 4.820 0 40 IJAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Cl)cc1 9513988 LJBNKIFYDFJUEP-HNNXBMFYSA-N 426.973 4.827 0 40 IJAB CCS(=O)(=O)N1CCc2cc(-c3csc(Cc4nc5ccccc5s4)n3)ccc21 9605064 NQTFWCQLEQKXFU-UHFFFAOYSA-N 441.603 4.723 0 40 IJAB CC(=O)N[C@@H](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccccc1 9631648 MNBNPZWKSWGSAU-IBGZPJMESA-N 433.474 4.902 0 40 IJAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NCc2ccco2)s1 9863480 XZUZEDZWKGHMKB-GFCCVEGCSA-N 445.595 4.665 0 40 IJAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CSc2ccccc2-3)cc1 10253643 UECQEYHBSTVAKL-UHFFFAOYSA-N 430.576 4.850 0 40 IJAB Cc1ccc(SCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 10358427 WPDWXNHJZGXOGU-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB CCN(CC)c1ccc(NC(=O)CCCn2nc(-c3ccc(F)cc3)ccc2=O)c(C)c1 12440989 YWEJIJZJFGKSLG-UHFFFAOYSA-N 436.531 4.623 0 40 IJAB Cc1cc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2cccs2)c(C)c1 12638019 JWQFEIQFAFPYLG-IBGZPJMESA-N 442.610 4.828 0 40 IJAB O=C(NCc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 12798224 CAGQVEVPWWUHEM-UHFFFAOYSA-N 428.561 4.891 0 40 IJAB Cn1c(-c2ccccc2)c(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c2ccccc21 12814457 YNIONDCYZUINAP-QFIPXVFZSA-N 445.588 4.710 0 40 IJAB Cc1csc2nc(CSCc3nc(-c4cccc(C(F)(F)F)c4)no3)cc(=O)n12 12931280 RLYXLUJFQSJYIG-UHFFFAOYSA-N 438.456 4.567 0 40 IJAB CCCCNC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584093 AFKWGAMUUMXBPB-UHFFFAOYSA-N 430.595 4.706 0 40 IJAB O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 13592180 WAAAXVMBZZKAGF-TUGCOKMYSA-N 443.934 4.643 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13677885 JAABNCMAOKZEGR-UHFFFAOYSA-N 442.625 4.732 0 40 IJAB Cc1cccc2c(=O)n(CC(=O)N[C@@H](CCCc3ccccc3)c3ccccc3)cnc12 14183381 DSXRYDBNRUYHFE-DEOSSOPVSA-N 425.532 4.585 0 40 IJAB Cc1cc(C)c(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)c(C)c1 16839996 ROUALSBONGSBDK-UHFFFAOYSA-N 442.519 4.746 0 40 IJAB CCOC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4ccc(C)cc4)cc23)c1 17306661 WXDNLGCBWRPOCM-UHFFFAOYSA-N 446.532 4.612 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)no1 18022019 HBALSFOEUCUZRZ-UHFFFAOYSA-N 448.483 4.582 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(c2cc(C(F)F)c3c(C)noc3n2)CC1 19564708 MZXLHUOWIMMHMI-UHFFFAOYSA-N 429.467 4.816 0 40 IJAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccccc1NC(=O)c1ccc(Cl)cc1 24638159 JKKMXQNVBWDUSY-UHFFFAOYSA-N 448.862 4.716 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCC(c1ccccc1)c1ccccc1 24842826 CNLHSMCIVCRHSG-UHFFFAOYSA-N 429.516 4.759 0 40 IJAB C[C@@H](NC(=O)c1sc2cc(F)ccc2c1Cl)[C@@H](c1ccccc1)N1CCOCC1 25356409 KTUOLHGIWLZTFO-VLIAUNLRSA-N 432.948 4.886 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)[C@@H]2CCc3ccccc32)cc1 29483763 JDBGSVKWDGTJBV-HSZRJFAPSA-N 429.520 4.505 0 40 IJAB Cc1ccc(-c2noc(COc3ccccc3C(=O)NCc3cc(F)ccc3F)n2)cc1 32579118 SFOMGRRONWVXRL-UHFFFAOYSA-N 435.430 4.832 0 40 IJAB COc1cccc(CN(C)C(=O)c2csc(COc3ccc(Cl)cc3)n2)c1OC 32906835 VMDPPTXOHRCLLW-UHFFFAOYSA-N 432.929 4.665 0 40 IJAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSCc2cccc3ccccc23)c1C 32909390 OJIHOKBHLRNDST-UHFFFAOYSA-N 442.606 4.579 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 33380509 YAZMEOCBOBTNBG-CYBMUJFWSA-N 429.369 4.642 0 40 IJAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc4cc[nH]c4c3)c3ccccc3C(=O)N2C)cc1 40288159 FKEIQBHFUIJSNU-BJKOFHAPSA-N 425.488 4.726 0 40 IJAB O=C(Nc1ccc(Cl)cc1)Nc1ncnc2c1ncn2C(=O)Nc1ccc(Cl)cc1 44790145 TXKAFTOSSYYMOC-UHFFFAOYSA-N 442.266 4.857 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@@H]1CC=CC[C@H]1c1nc2ccccc2s1 48309325 ZUVAXDUREOXRQJ-NHCUHLMSSA-N 447.604 4.841 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 59435646 GTXYDCSXWFJWKM-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB Cc1ccc(C2=N/C(=C\c3cc(Br)c(O)c(Br)c3)C(=O)O2)cc1 59484459 WOXKMEFPRKYFKG-ZSOIEALJSA-N 437.087 4.570 0 40 IJAB O=c1c2ccccc2c(-c2nc(-c3ccccc3Br)no2)nn1-c1ccccc1 64949571 KCMPXAWYCJAWSJ-UHFFFAOYSA-N 445.276 4.865 0 40 IJAB COc1cccc(-c2ccc(=O)n(CC(=O)Nc3cccc4c3ccn4CCC(C)C)n2)c1 71285440 WVBQMFMSTWSDGR-UHFFFAOYSA-N 444.535 4.558 0 40 IJAB COc1cccc(OCCc2cc([C@@H]3CCN(Cc4ccc5ncccc5c4)C3)n[nH]2)c1 72371473 LFCZNMJQOQCOON-OAQYLSRUSA-N 428.536 4.578 0 40 IJAB O=C(c1ccncc1)N1Cc2ccccc2O[C@@]2(CCCN(Cc3ccccc3)CC2)C1 72394481 XGHTZCNFVWQLSW-HHHXNRCGSA-N 427.548 4.541 0 40 IJAB C[C@@H](CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)c1nc2ccccc2s1 78714312 OHXMHOKCIDAOTN-GTNSWQLSSA-N 431.970 4.673 0 40 IJAB Cc1cc(-n2cncn2)ccc1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 78878000 JVMACFIRROEKAR-UHFFFAOYSA-N 448.530 4.701 0 40 IJAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)COc1ccc(Cl)cc1Cl 95482185 RKYKCSWNFOGUEE-UHFFFAOYSA-N 426.687 4.734 0 40 IJAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 100943481 UXQUZXKOZPXCFG-ZLNRFVROSA-N 448.906 4.708 0 40 IJAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1 101182155 WETDZGATNOLJMJ-FKBYEOEOSA-N 434.492 4.599 0 40 IJAB CC(=O)c1ccc([C@@H]2C[C@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1 103081994 TYYDBWHWRWDCEA-FSIJUFHLSA-N 438.321 4.581 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCCc4ccccc43)c2C)cc1 216385538 GNYURUWGXNWTFI-XMMPIXPASA-N 434.561 4.912 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 222628744 XDMFARMHWANSEZ-KRWDZBQOSA-N 433.017 4.905 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc21 223117002 BIXAJIITACEWES-UHFFFAOYSA-N 439.459 4.685 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C 223200622 SYSHIWCLTZGCNC-ROUUACIJSA-N 445.401 4.632 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 223314616 OAHNMLIAQAGYDZ-HXUWFJFHSA-N 430.976 4.749 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223329411 IIQGPIWEJVPBFW-IBGZPJMESA-N 439.408 4.780 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223856282 WSMJEEJRUJNEGO-IBGZPJMESA-N 442.987 4.812 0 40 IJAB CC[C@@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc(F)cc1)S(C)(=O)=O 224310160 AIKADLNDIGDNOO-FQEVSTJZSA-N 440.496 4.908 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 224657146 JKDFLXMEHYMLOJ-XMMPIXPASA-N 438.612 4.879 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 224691565 HLQDQKYPGQWDQL-HXUWFJFHSA-N 440.559 4.769 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 224694709 VRQJGSXZMQYOMP-LJQANCHMSA-N 442.600 4.925 0 40 IJAB CSc1ccccc1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224882350 QCGYFXMCGCTWND-UHFFFAOYSA-N 446.638 4.685 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224973873 VNCYJCBONGHUDM-CVEARBPZSA-N 437.367 4.704 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)COc2ccc(C)c(C)c2)cc1 225227262 GFCNFNGVJNLOJN-ZOLHPDHPSA-N 432.520 4.559 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 225665450 HACVBNWKLDAVDP-HRAATJIYSA-N 434.939 4.580 0 40 IJAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cc1 225918616 QMRSIWUWMIAFGK-UHFFFAOYSA-N 434.330 4.927 0 40 IJAB CCOC(=O)c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 226317765 YMIOJFMYEYOGSU-UHFFFAOYSA-N 427.625 4.930 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN([C@H](C)C(=O)c4ccc(F)cc4)C3)cc2n1 253376680 UQSWUVNDHGSQJA-HIFRSBDPSA-N 434.437 4.510 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4cccc5cnccc45)C3)CCCC2)cc1 257206807 BEYLLHQDAYFVRC-NRFANRHFSA-N 444.575 4.773 0 40 IJAB Cc1cc(Cc2ccccc2F)cc([C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)n1 257343013 ZRBIDFAMUWYLQB-SANMLTNESA-N 443.522 4.744 0 40 IJAB O=C(NCCc1ccccn1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 257343087 ZRLFXUHQCPELJD-UHFFFAOYSA-N 436.502 4.725 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408689246 XZMPUEGRTUXTGL-CCKFTAQKSA-N 445.346 4.972 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(C)c4ccccc34)C2=O)c(C)c1 409182173 IVSYTDUXUKQBEH-MTJSOVHGSA-N 433.533 4.779 0 40 IJAB COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409188823 GPCCGLHKVPAYKP-KNHRRAQVSA-N 439.467 4.967 0 40 IJAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c(C)c1 409235884 CRFAZDLUEFFYQW-HXUWFJFHSA-N 436.577 4.914 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 409387776 BJZIYPPJXUMJMP-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1n[nH]c(C)c1[C@@H]1CCCN1CC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 540242108 QBCVURRECZNEHG-RDGATRHJSA-N 441.579 4.593 0 40 IJAB C[C@H](c1ccccc1)N1C[C@@]2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O 585104842 USVJYXWSPOVLSY-WZONZLPQSA-N 432.486 4.518 0 40 IJAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCc3nccn3C)cc2)CC1 2037921675 BYIJYBJECQPFNK-MHZLTWQESA-N 449.595 4.758 0 40 IJAB Cn1c(COc2ccccc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 894346 AFIYAWDVLDPTIA-UHFFFAOYSA-N 442.629 4.980 0 40 IJAB CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cc2ccccc2cc1O 896797 YSYCBKMXHGQCAJ-UHFFFAOYSA-N 444.560 4.895 0 40 IJAB Cc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n3c2c1C 903188 QENGFDNPKKOBRU-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)cc1 933830 ODENYFMWFHEQHI-UHFFFAOYSA-N 448.548 4.677 0 40 IJAB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 976885 DVHTXKZVRDOBBW-UHFFFAOYSA-N 438.940 4.932 0 40 IJAB Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 1078159 VJJDWGQRFPRZIL-UHFFFAOYSA-N 427.397 4.936 0 40 IJAB COc1cccc(Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(OC)c(OC)cc32)c1 2691641 PKMWQMSAGNEZLQ-UHFFFAOYSA-N 443.499 4.615 0 40 IJAB CC(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 3319162 HITDKZWDHBFAFB-UHFFFAOYSA-N 425.945 4.686 0 40 IJAB CC(C)NC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1 8622919 BEJMKDIAWWWFJB-BDTNDASRSA-N 449.599 4.509 0 40 IJAB biogenic,in-vitro CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c2ccccc21 8720946 BEXFMTROQQMDSB-XLNRJJMWSA-N 437.499 4.692 0 40 IJAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1Cl 9355973 SJRJRHHDKDDDNU-JOCHJYFZSA-N 442.924 4.968 0 40 IJAB COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)oc2c1 9435299 BDOHDRKYTUATSP-UHFFFAOYSA-N 438.911 4.536 0 40 IJAB O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 9668081 LCGRGAASRKSZAE-DHZHZOJOSA-N 435.911 4.547 0 40 IJAB Fc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1Cl 9762065 WJWDSXSCQWAYDU-UHFFFAOYSA-N 435.290 4.641 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@H]2CCCC[C@@H]2C1)c1ccc(F)cc1 10025515 QYKZLWWDIYYMQY-BSWQBHCVSA-N 447.554 4.687 0 40 IJAB CCOc1ccc(CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1OC 10219612 VJFYASIFWRQIJY-UHFFFAOYSA-N 442.519 4.614 0 40 IJAB CSc1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10328111 KCVOTSOGRIVUCB-UHFFFAOYSA-N 444.553 4.766 0 40 IJAB O=C(CCCSc1ccc(NC(=O)c2cccs2)nn1)Nc1cccc(Cl)c1 11794111 WMMDNVYUOPSIPK-UHFFFAOYSA-N 432.958 4.955 0 40 IJAB O=C(COc1ccc(OCc2ccccc2)cc1)OCC(=O)C12CC3CC(CC(C3)C1)C2 12619710 VSHVTZWIIRRZFL-UHFFFAOYSA-N 434.532 4.973 0 40 IJAB CSc1ccc(Cl)c(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 12750089 HOQVRTJNIAEXOQ-UHFFFAOYSA-N 431.941 4.568 0 40 IJAB Cc1c(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)[nH]c2c1C(=O)CC(C)(C)C2 13003729 LWFKFMKCVIMSFJ-OKILXGFUSA-N 428.602 4.665 0 40 IJAB COCCCn1c(SCc2noc(-c3ccco3)n2)nnc1-c1ccccc1Cl 13009244 BZWBBOHVALMEPV-UHFFFAOYSA-N 431.905 4.570 0 40 IJAB Cc1cccc(C)c1OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 13059570 PKPQYBRMVLPUEY-UHFFFAOYSA-N 443.547 4.771 0 40 IJAB C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13069969 DLFPQAULBXELBW-AWEZNQCLSA-N 445.407 4.873 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 13648646 NTLXPAGAOXZZIJ-IBGZPJMESA-N 442.625 4.958 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1C 13841879 YOJMESWZETVUCN-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 13847348 QFAULVWRRCHHBE-PGRDOPGGSA-N 432.520 4.982 0 40 IJAB CC(=O)c1cccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)c1 14242455 CUQTZYZWBMSVBW-RMKNXTFCSA-N 449.528 4.569 0 40 IJAB O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15417566 ZXGTZHNQMQCJAC-UHFFFAOYSA-N 428.941 4.533 0 40 IJAB O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)Nc1ccc(OC(F)(F)F)cc1 15880575 UIWWYKGFNZZCQB-UHFFFAOYSA-N 436.415 4.867 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCCN(C)C)C3=O 16749901 FICWBTBAASBCTF-HSZRJFAPSA-N 432.564 4.896 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)c(O)n2)cc1 16777485 MWUOEEHTEUJCOT-UHFFFAOYSA-N 438.553 4.671 0 40 IJAB CCCc1ncc(-c2ccncc2C)c([C@H]2CCCN2C(=O)c2cccnc2OCC)n1 19525685 QQTDSBUVNMCMCE-OAQYLSRUSA-N 431.540 4.571 0 40 IJAB Cc1ncc(-c2nc(NC(C)C)cc([C@@H]3CCCN(C(=O)c4scnc4C)C3)n2)s1 19562115 QSYOKVZERYHKBS-OAHLLOKOSA-N 442.614 4.514 0 40 IJAB CCN1CCC(CC(=O)N2CCC(c3cc(Cc4ccc(OC)cc4)cc(C)n3)CC2)CC1 19687114 PUOPZSJGMGDDDE-UHFFFAOYSA-N 449.639 4.817 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(Cc2cnn(C)c2)CC1 19700037 VCFFSCJEIBWQAA-UHFFFAOYSA-N 448.586 4.577 0 40 IJAB CCN(C(=O)c1ccc2ncccc2c1)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1 19712672 VXXDVZLCNFWEMJ-NOZRDPDXSA-N 445.563 4.755 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)Cc2ccccc2)nc2c1CCC(=O)N2CC1CCCCC1 19743140 VSSCNRIKMHQBBG-QHCPKHFHSA-N 446.595 4.551 0 40 IJAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3c(C)cccc3C(C)C)CC2)c1 19867777 NZESZKALDSMEBV-UHFFFAOYSA-N 428.598 4.607 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20153390 NZKWQMXWYRRNBN-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2 20445841 OERDQORNCQQOCY-PMACEKPBSA-N 441.988 4.899 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc(NC(=O)NCc2ccco2)cc1 21209732 BMEHDEHBTDZRRT-UHFFFAOYSA-N 431.492 4.692 0 40 IJAB COc1ccc(OC)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1 22240264 MMWKJVUJOUIHBQ-UHFFFAOYSA-N 425.794 4.814 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(C)ccc3C)c3ccccn23)cc1OC 22760318 KCYXMNHPEZPDGU-UHFFFAOYSA-N 443.503 4.639 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1 22834115 ZORKQYVSDBXIOQ-UHFFFAOYSA-N 441.000 4.528 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1 22933252 XYVVFOPBADJSMG-UHFFFAOYSA-N 448.636 4.998 0 40 IJAB CCCc1noc([C@@H](C)Sc2nc3sc(C)c(CC)c3c(=O)n2C[C@H]2CCCO2)n1 27771908 WBYKHUAYPUHQPA-ZIAGYGMSSA-N 448.614 4.697 0 40 IJAB Cc1ccccc1C(=O)N1CCC(C(=O)NCC(c2ccccc2)c2ccccc2)CC1 31422836 IQIUHLOEDYIOBA-UHFFFAOYSA-N 426.560 4.796 0 40 IJAB Cc1ccc(-c2nnc([C@H](C)Sc3nc(O)c4cnn(-c5ccccc5)c4n3)o2)cc1 32752773 WFPQFUKRMBGKSE-AWEZNQCLSA-N 430.493 4.733 0 40 IJAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1Br 32781193 GCFCVXQFMSEJKC-UHFFFAOYSA-N 425.729 4.636 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)[C@@H]1CC(=O)N(c2ccccc2[C@H](C)CC)C1 32960953 XWASFGNBWZOBTF-TZIWHRDSSA-N 449.595 4.739 0 40 IJAB CCNc1nc2c(s1)[C@H](c1ccc(OC)c(CSc3ccccn3)c1)CC(=O)N2 35327338 NSLKHCFFWQTPLK-HNNXBMFYSA-N 426.567 4.745 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)N(C2CC2)C(=S)N[C@@H]1c1cccc(Cl)c1 36785782 KVTPHWFDJKHBOU-HXUWFJFHSA-N 427.957 4.655 0 40 IJAB C[C@H]1CCCN(Cc2ccc(NC(=O)c3nc(N4CCCCC4)ncc3Cl)cc2)C1 40145530 HLHNBRYOXFSKLM-KRWDZBQOSA-N 427.980 4.605 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(C)c2)cc1 46078717 VAWZPYYHKQJAOR-UHFFFAOYSA-N 428.488 4.627 0 40 IJAB CC[C@@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C(=O)OC)c1 49005149 RSQVOBMEKCJHRA-LJQANCHMSA-N 432.524 4.873 0 40 IJAB O=C(CN1CCC[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1)NC1CCCCC1 72358592 XXDKXAMNNXLICV-SFHVURJKSA-N 446.517 4.791 0 40 IJAB COc1ccc2[nH]cc(C(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1 85902872 MIVKAQIIGPEGCQ-UHFFFAOYSA-N 439.559 4.766 0 40 IJAB COc1ccc(Br)c(C(=O)NCc2ccc(C(=O)c3cccs3)s2)c1 90610586 PVIQZLQDPIPRGS-UHFFFAOYSA-N 436.352 4.742 0 40 IJAB CC(C)CCN1Cc2cccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)c2C1 95466367 IWWTVVOIKDRHHT-UHFFFAOYSA-N 435.549 4.568 0 40 IJAB COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N1CCCC[C@@H]1CCc1ccccc1 95467089 GDVZCYMFEGEUEI-JOCHJYFZSA-N 435.568 4.950 0 40 IJAB Cc1nc(-c2ccccc2Cl)sc1CNC(=O)c1ccc(N2CCOCC2)cc1 96102830 CRKGWVUQHUNBSX-UHFFFAOYSA-N 427.957 4.539 0 40 IJAB CN(C(=O)c1ccccc1)C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnc(-c2ccccc2)s1 101986804 LRTUEBPDLJFEON-WCRBZPEASA-N 431.561 4.718 0 40 IJAB O[C@H](COCC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 102429648 XGYSHEBVTIRMJH-BVCVKUKASA-N 448.651 4.597 0 40 IJAB CC(=O)c1ccc([C@@H]2C[C@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 103081998 TYYDBWHWRWDCEA-NWRWZVFGSA-N 438.321 4.581 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3)ccc2Cl)cc1 107705505 FZPBFOYLEXHGQF-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2ccc(Cl)cc2)cc1OC 108990770 BPICEJSCMKAVOO-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1 113964357 IDNIYNDTIXFSPN-SFHVURJKSA-N 440.540 4.591 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 222492919 DXLQGNGWTKQRBE-JOCHJYFZSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)c(C)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222512416 HZWBQODGJSBETM-YWZLYKJASA-N 440.968 4.518 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 222685287 WLXVKNSQNBNEJO-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1cccnc1 223333981 CTKNNCKKGIHRHW-BJKOFHAPSA-N 443.576 4.709 0 40 IJAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)Cc1cccc(Cl)c1 223628932 UPAAEAKSVXMVFS-UHFFFAOYSA-N 433.961 4.649 0 40 IJAB Cc1cc(C(=O)NCCC2CCCCCC2)ccc1N(C)S(=O)(=O)c1ccccc1 224200898 AFEGFWUITXKWJB-UHFFFAOYSA-N 428.598 4.910 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c(C)c1 224277204 IZKNZGMMFZYSNL-IBGZPJMESA-N 430.976 4.525 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N(C)Cc3ccccc3)c2)cc1 224339163 YTOIFSZQPCRDDN-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(C)cc2C)cc1OC 224339696 OXOPFPDLWFDLFO-ZHZULCJRSA-N 436.533 4.792 0 40 IJAB CN(Cc1cccc(Cl)c1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224490306 BLBMLWCNPVDYNJ-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224503243 NETVAMRYSSBYMZ-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 224910935 NAVUMJFJVKJMCL-QHCPKHFHSA-N 442.625 4.508 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 225088690 FNTHHMHJVJQVRQ-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225234833 BKQSHIRINVVKCT-QZTJIDSGSA-N 448.966 4.807 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)c(Cl)c1Cl 225235193 GSKZZIOVNBARFN-UHFFFAOYSA-N 430.338 4.630 0 40 IJAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 225431585 WHMTXKJCVFAGNT-OAHLLOKOSA-N 425.916 4.695 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225548485 XSHVISFZZRQOKE-VWLOTQADSA-N 446.616 4.614 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 225643209 HCPBIORQLYCKAC-XMSQKQJNSA-N 430.589 4.781 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 225669523 YBLUDUYZSHUUMX-LJQANCHMSA-N 430.976 4.689 0 40 IJAB COc1ccccc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(C)=O)[C@H]2Cc1ccccc1 257223723 DYPRXDKUZKYCLQ-RJOFQKBRSA-N 446.591 4.701 0 40 IJAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CC[C@H](O)[C@@H](Oc2ccccc2F)CC1 257260391 LCQVHHMXOZAXFT-RXVVDRJESA-N 429.875 4.784 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)cc1 408546151 RARDOUKRHGXCMW-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1cccc(C(F)(F)F)c1 408628683 ZZGASRUMPYLCRM-UHFFFAOYSA-N 432.423 4.520 0 40 IJAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1 408652102 OJAJRKQOZWMGSV-MRXNPFEDSA-N 446.890 4.573 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409181988 HIVUFEOFNSYMHU-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409248544 LBRMGAFSSWRPIG-BKQORJHRSA-N 428.916 4.927 0 40 IJAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 409260001 IZNFMZXANHDKBI-UHFFFAOYSA-N 446.638 4.740 0 40 IJAB Cc1c(NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cccc1C(=O)N1CCCC1 501184062 TXPVKPJOUWNJNR-UHFFFAOYSA-N 431.540 4.519 0 40 IJAB Cc1sc(NC(=O)c2nc(N3CCCC3)ncc2Cl)nc1-c1ccc2c(c1)CCC2 608174402 IEKCVOQVWJPIFQ-UHFFFAOYSA-N 439.972 4.903 0 40 IJAB CN1CCC(N(C)C(=O)C2(Cc3ccc(-c4c(F)cccc4F)cc3)CCOCC2)CC1 643550607 KYJQCFXXWPAOEI-UHFFFAOYSA-N 442.550 4.524 0 40 IJAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)C1 643573690 IUYDRWYHLXRJFB-UHFFFAOYSA-N 449.639 4.712 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccncc2)cc1 872662 ZGBBRCMQIFPMPP-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 916483 QOOKXPHENYJYSD-OALUTQOASA-N 436.581 4.728 0 40 IJAB CCn1c(CNc2cccc(Cl)c2)nnc1S[C@H](C)C(=O)Nc1ccc(C)cc1 917346 WAUITEPKQZYPHC-OAHLLOKOSA-N 429.977 4.991 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCCc2ccccc21 925183 DAZLWYJENRGUEV-UHFFFAOYSA-N 440.572 4.930 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1 2616593 BFRZTCFFBOAWDG-UHFFFAOYSA-N 442.471 4.891 0 40 IJAB C[C@@H](Oc1ccccc1)C(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@@H]1c1ccc(F)cc1 2724498 QBDQRZGAMKCHEZ-CMJOXMDJSA-N 438.886 4.817 0 40 IJAB CCn1c(SCC(=O)c2ccc(F)cc2F)nnc1-c1ccc(OC(F)F)cc1 2793146 MBBXLSQSPRTYAS-UHFFFAOYSA-N 425.407 4.820 0 40 IJAB COc1ccc(C(=O)Oc2ccc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)cc2)cc1 3669933 IXUPJAMSECKEME-KGENOOAVSA-N 433.847 4.912 0 40 IJAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3cccc(C)c3)CC2=O)c1 8758505 LWOPWGABLDFYIE-FQEVSTJZSA-N 441.531 4.931 0 40 IJAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 8762963 OHPNSNVEQOAVGJ-QHFKBETQSA-N 439.596 4.783 0 40 IJAB biogenic Cc1ccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccnc2)c(C)c1 9086618 JDVMPDZYUYQGJU-UHFFFAOYSA-N 449.510 4.795 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 9166923 QPCXAQJHICNJDB-UHFFFAOYSA-N 449.507 4.886 0 40 IJAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)c1ccc(Cl)cc1Cl 9413676 XLUYCAYGXDOBOJ-HHHXNRCGSA-N 440.739 4.847 0 40 IJAB C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9515702 CTUSTLXBDKPERL-IBGZPJMESA-N 429.520 4.832 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(Cl)cc2)NC(=S)N1 9540544 GZDLPVDQSZWJNY-INIZCTEOSA-N 425.863 4.790 0 40 IJAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cccn(OCc2ccc(F)cc2)c1=O 9599670 MKGBPJAMKQNDBH-UHFFFAOYSA-N 441.673 4.829 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc2cc(C)ccc2[nH]1 9635266 XLFRKRUFNVEKBQ-UHFFFAOYSA-N 439.459 4.646 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1cccc(N2CCCC2=O)c1 9746815 ZXLNMGSKKURNOO-UHFFFAOYSA-N 444.516 4.629 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Br)cc1 9903410 HABHBQZEPQVXTB-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](CCC)NC(=O)OC(C)(C)C)c(Cl)cc12 11865480 GNWGMEBZQIULJM-INIZCTEOSA-N 437.920 4.998 0 40 IJAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4nc(C(C)(C)C)cs4)[nH]c(=O)c23)C1 12494143 JNIXNJVPYUPWOV-JTQLQIEISA-N 448.639 4.594 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 12849224 KEMYNGLTFVGWIK-GWCFXTLKSA-N 427.839 4.906 0 40 IJAB CC(C)c1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 12869708 LHUDXWXPKDWPHX-JOCHJYFZSA-N 449.580 4.503 0 40 IJAB C[C@H](NC(=O)Cn1nc(-c2cccs2)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2 13019944 FZLOZYCSXNJQKL-BTVKBFDZSA-N 447.604 4.846 0 40 IJAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OC)c1 13025897 XLFKPVGHZKWFBO-XMMPIXPASA-N 448.519 4.744 0 40 IJAB CCOCCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13497196 GDPAFXHEDKJRGQ-QFIPXVFZSA-N 446.588 4.946 0 40 IJAB COc1ccc(CNC(=O)[C@H](OC(=O)c2cc3sccc3n2C(C)C)C(C)C)cc1 13561548 OWVVBRJTWUEQEH-OAQYLSRUSA-N 428.554 4.790 0 40 IJAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4ccccc4c3)CC2)cc1 13847242 LCSTYRAHOJLGNI-UHFFFAOYSA-N 440.590 4.601 0 40 IJAB CC(C)N(C(=O)[C@H](C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C)C(C)C 16731623 CHCBULBJMLNABR-AWEZNQCLSA-N 447.601 4.927 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccc(C)cc2)nc(C2CC2)n1 19209934 NDZUITQIUSSKMX-HSZRJFAPSA-N 439.563 4.828 0 40 IJAB Cc1ccnn1[C@H](C)C(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19238257 CVSBLEVHIOEDJY-CABCVRRESA-N 449.502 4.696 0 40 IJAB CCOc1cc(CN2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)ccc1OC 19532015 BQVAIRUQIMGERU-KRWDZBQOSA-N 434.462 4.801 0 40 IJAB COc1ccc(Cc2ccc([C@@H]3CN(Cc4ccnc5ccccc45)CCO3)nc2)cc1 19692397 SRVKXKFSZQNDDU-MHZLTWQESA-N 425.532 4.803 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2cccnc2)nc2c1CCCN2Cc1cccc(F)c1 19752997 GCMVLPLRAKNJMQ-HSZRJFAPSA-N 445.542 4.639 0 40 IJAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)o1 19928461 MXHPPPGXXRTKSU-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB COc1cccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)c1 20192444 MRBWHVUGBKVYDH-NRFANRHFSA-N 426.538 4.640 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCCc1ccc(C(F)(F)F)cc1 21556698 BQTCSKMUKVRHDW-QFIPXVFZSA-N 440.465 4.926 0 40 IJAB CCOc1cc(C(=O)Nc2ccccc2Br)cc(Br)c1OC 22403040 VQQGGSJBIHGCDJ-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)[C@]1(C)CC1(Cl)Cl)CC2 23260266 SDLJZYLCKFZZOU-HKUYNNGSSA-N 426.365 4.823 0 40 IJAB Cc1cc2nc(C)c(CCC(=O)OCc3nc(-c4ccc(C(C)C)cc4)no3)c(C)n2n1 23329130 RKNJUOCEMZBOJH-UHFFFAOYSA-N 433.512 4.504 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)CCc2nc3ccccc3n2-c2ccccc2)c(C)c1 25040108 WIKMNNGXEWMVSW-UHFFFAOYSA-N 440.547 4.638 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Oc2ccc(NC(C)=O)cc2)c1 32717010 AURGPZKPEBVHIT-UHFFFAOYSA-N 441.487 4.785 0 40 IJAB CC(=O)N1CCC(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)CC1 32806371 NDZGJLVKYWNICO-UHFFFAOYSA-N 431.359 4.544 0 40 IJAB COc1cc(F)c(S(=O)(=O)N(C2CC2)[C@H](C)c2cccc3ccccc23)cc1OC 32911857 WWNUZQYMZIESGC-OAHLLOKOSA-N 429.513 4.910 0 40 IJAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2c(C)cccc2C)c1 33265075 RMQYUQBXDVWGTO-UHFFFAOYSA-N 436.581 4.750 0 40 IJAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2cccc(C)c2C)cc1 38654046 LZGKOVFCBSSZIB-UHFFFAOYSA-N 436.581 4.750 0 40 IJAB COc1ccccc1CN(C(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1)C1CC1 58342532 YLXGGDAMAYCZBW-IAGOWNOFSA-N 427.520 4.644 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@H](c3cccc(-c4cccc(NC(C)=O)c4)n3)C2)cc1 72349565 DIXAWWRCSIBEDC-QFIPXVFZSA-N 443.547 4.664 0 40 IJAB Cc1ccccc1CCNC(=O)C1(Cc2cccc([C@H]3CCCN(C)C3)c2)CCOCC1 72372274 UUWOBQIFUXWRNU-SANMLTNESA-N 434.624 4.502 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2n[nH]c3c2CCCCCC3)n1 72376640 PNTZJHVIVXTBLR-JOCHJYFZSA-N 444.583 4.569 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F 78989265 NFDIALRFQVCZOP-HNNXBMFYSA-N 440.361 4.878 0 40 IJAB C[C@@H](Sc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C)C(=O)c1ccc(N2CCCC2=O)cc1 100477076 XUSGQEOJMLTRJJ-DOLBFCBYSA-N 436.581 4.537 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3csc(C)c3)CC2)on1 100743955 NVKKCYPLBBMARK-CALCHBBNSA-N 439.585 4.580 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 113626160 NTCMXMIZSLFGBO-SFTDATJTSA-N 434.561 4.744 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1cn2c3c(cc(Br)cc3c1=O)CC2 223100098 KNIXQVKXHFSOFI-UHFFFAOYSA-N 438.108 4.879 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)N(C)Cc1ccc(Cl)cc1)S(C)(=O)=O 223119031 ARKYVVXHFPPZEB-UHFFFAOYSA-N 443.396 4.507 0 40 IJAB Cc1ccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224198761 HXSPUDDQOZFHBW-OAQYLSRUSA-N 426.626 4.808 0 40 IJAB CCN(Cc1ccc(C(=O)N2CCCc3ccccc32)cc1)S(=O)(=O)c1ccc(C)cc1 224458203 JWRPQYQITMLQLB-UHFFFAOYSA-N 448.588 4.799 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1OC 224485911 QVVVNQMQSMOGHP-OSVNEOKWSA-N 448.519 4.562 0 40 IJAB CC(C)c1ccc(CNC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)cc1 224517624 HMCUPMHGDYMCHY-UHFFFAOYSA-N 436.577 4.561 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C)cc1 224552003 MZTOVRJXBZQHFC-VWLOTQADSA-N 436.596 4.802 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 224694001 SNKPKZKZNIVIDJ-KRWDZBQOSA-N 446.950 4.642 0 40 IJAB CCS(=O)(=O)N(C)c1cccc(C(=O)Nc2ccccc2Sc2ccccc2)c1 225968572 VKOODATZUZSCOR-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)C1 247952234 CHAQSPHNEMXNLN-DBVXEYCVSA-N 448.632 4.557 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)cc1 257261603 LIAPNXILMDOZGE-SFHVURJKSA-N 440.927 4.712 0 40 IJAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1 408998395 LRJQFIJKACYJJS-DVECYGJZSA-N 436.577 4.994 0 40 IJAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc(C)c1 409203097 WIFUZSWPVKMHNW-HMAPJEAMSA-N 428.488 4.676 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409203544 WXZNBRIJRFKBES-RBYWHNRPSA-N 425.506 4.644 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2C(C)C)cc1 409218484 VOUDBOGIUUDINZ-UHFFFAOYSA-N 437.277 4.519 0 40 IJAB O=C(NCCn1ccc2cc(Cl)ccc21)NC[C@]1(Cc2ccc(F)cc2)CCC[C@@H]1O 1671617015 DOOKLSNEWVNZTF-LADGPHEKSA-N 443.950 4.507 0 40 IJAB Cc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1C 921630 RXCHPDPYGJMFOI-RUZDIDTESA-N 442.563 4.930 0 40 IJAB COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4OC)coc3c2)cc1OC 1447938 SSIIGYQVQNGEES-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic COc1ccc(C(=O)COc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)cc1 2104834 OGGULYHZXQOFQX-UHFFFAOYSA-N 444.439 4.502 0 40 IJAB biogenic Cc1ccc(S(=O)(=O)c2c(N)n(-c3cccc(C)c3)c3nc4ccccc4nc23)cc1 2230950 DHAXTPNBOXEMLB-UHFFFAOYSA-N 428.517 4.606 0 40 IJAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc(Cl)c1 2401108 IDRSFVXOFBAIEG-FQEVSTJZSA-N 429.875 4.946 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CC 2452825 UPRVFYRYDSZPNW-UHFFFAOYSA-N 430.961 4.824 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2[C@@H]2CCCC[C@H]2C)cc1 2626011 PNGBBZIFEPMSRD-RDTXWAMCSA-N 441.557 4.732 0 40 IJAB CCOc1ccc([C@]2(O)[C@H](C)[N+]3=C(CCc4ccccc43)N2c2ccc(OC)cc2)cc1 3185650 AWIWXPLUVISQRA-UZTOHYMASA-N 429.540 4.837 0 40 IJAB Cc1ccc(-c2csc(=S)n2CC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)cc1 3310990 RVPLHDQUNUNROY-UHFFFAOYSA-N 439.606 4.968 0 40 IJAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1c(F)cccc1F 3344499 NAYVQKIISJQIIL-UHFFFAOYSA-N 433.414 4.613 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1 8722514 QVDWPEGCZKVFHN-GUVUDGKYSA-N 435.351 4.522 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)N3c4ccccc4C[C@@H]3C)cs2)cc1 8852851 HSJWPBFJJJBYRQ-INIZCTEOSA-N 437.590 4.703 0 40 IJAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1c[nH]c2ccccc12 8965857 VZHCZUNDFIBGNQ-UHFFFAOYSA-N 449.555 4.849 0 40 IJAB COC(=O)c1c(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)sc2c1CCCC2 9063235 NSDIZYBZVHXGAQ-UHFFFAOYSA-N 447.000 4.918 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(Cl)ccc3C)ccc21 9167818 XGWRAZBAUCAWEW-UHFFFAOYSA-N 436.961 4.611 0 40 IJAB Cc1ccccc1C(=O)OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O 9354603 ZDFQCOULDPKYTB-UHFFFAOYSA-N 442.515 4.592 0 40 IJAB Cc1cc(C(=O)NCCSC2CCCCC2)ccc1NS(=O)(=O)c1ccccc1 10314971 ZPHRSMBRKHOXCG-UHFFFAOYSA-N 432.611 4.592 0 40 IJAB Clc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)c1 10337117 JJBOCXGMUDQVLG-NHCUHLMSSA-N 449.301 4.935 0 40 IJAB O=S(=O)(NCc1ccccc1COc1ccccc1)c1ccccc1Br 10681025 XTPWWBJBPHUFJC-UHFFFAOYSA-N 432.339 4.507 0 40 IJAB CCOc1ccccc1-c1noc(Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)n1 11329066 OISVKBQWNQHITP-UHFFFAOYSA-N 444.516 4.930 0 40 IJAB CC(C)c1ccccc1OCC(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12220493 LOMUHBKABJGNAG-OAQYLSRUSA-N 430.552 4.871 0 40 IJAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241745 WLVUZFCQZRQMRA-XZOQPEGZSA-N 446.551 4.535 0 40 IJAB Cc1ccc(NC(=O)[C@@H](OC(=O)C[C@H]2Sc3ccccc3NC2=O)c2ccccc2)cc1 13063627 UBIJZMSEFXUDRX-GGAORHGYSA-N 446.528 4.721 0 40 IJAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N1CCCCCC1 13121132 BJMNCAMWLHPIIO-HNNXBMFYSA-N 434.993 4.729 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccncc1 13513084 BCINXVWGWMMBIQ-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(Nc1ccccc1Cl)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1 13563195 XQNKGXJPOIMTMQ-UHFFFAOYSA-N 429.904 4.574 0 40 IJAB O=c1[nH]c2c(cc1CNCCc1ccccc1)c(-c1ccc(F)cc1)nn2-c1ccccc1 13564713 RVUFJQIAQVQZAX-UHFFFAOYSA-N 438.506 4.852 0 40 IJAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]32C)cc1 13583757 FGXUFWKNTABFFK-TZBSWOFLSA-N 448.906 4.790 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(OC)cc1 13691857 CJCZKYKUKXGWKG-UHFFFAOYSA-N 426.538 4.609 0 40 IJAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2)nc1-c1ccccc1 14093088 FMHTYHLSMDWYJC-RUZDIDTESA-N 436.559 4.603 0 40 IJAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 17097491 YSTBJMBEMIMPJK-HOTGVXAUSA-N 431.485 4.725 0 40 IJAB CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1 17097529 FTDDPVKMSNJKEX-UHFFFAOYSA-N 431.517 4.698 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)c4ccc5c(c4)CCC5)C3)cc(C(F)(F)F)n2n1 19129080 FCFQCUVWLIUADA-GOSISDBHSA-N 428.458 4.565 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC(C)(C)C)C1 19448791 DZLSJNSFRXBDIS-HHHXNRCGSA-N 435.612 4.861 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3C(=O)c3cc(C(C)C)on3)cc2N1 19520740 RZTLLTWDJXTQFY-SRCQZFHVSA-N 425.455 4.669 0 40 IJAB COc1ccc(CC(=O)N2CCC(c3noc4nc(C)cc(C(F)(F)F)c34)CC2)cc1 19569054 AKKWMVHVKJIGNW-UHFFFAOYSA-N 433.430 4.507 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)Cc2ccc3c(c2)OCCO3)n1 19691284 RADIDZZKVLRMQL-QHCPKHFHSA-N 432.495 4.874 0 40 IJAB CCc1ncc(CN2CCC[C@@H]2c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)cn1 19703761 ZAUHCGYFTSMSOE-OAQYLSRUSA-N 445.489 4.740 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nc(C)cc(-c3ccccc3)n2)c1 24174463 YLALWUWSUMEFBE-QFIPXVFZSA-N 449.576 4.925 0 40 IJAB Cc1ccc(-c2nc(CN(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)co2)c(C)c1 24832148 OHQFORKWZGLMLK-UHFFFAOYSA-N 433.430 4.928 0 40 IJAB COC(=O)c1cc2ccccc2cc1OC(=O)c1csc(-c2cccc(OC)c2OC)n1 29596722 VLINKTSJGWRADH-UHFFFAOYSA-N 449.484 4.986 0 40 IJAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(SCc2cn3ccccc3n2)cc1 32350812 OBUZTRKPWMVHBI-HXUWFJFHSA-N 445.544 4.539 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1cc(=O)c2ccccc2o1 32526172 BHAMDQVMLDMGME-UHFFFAOYSA-N 435.483 4.918 0 40 IJAB Cc1cc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)no1 32988037 OCKCWGCPBLTEDD-UHFFFAOYSA-N 431.901 4.739 0 40 IJAB COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccccc2Cl)c1 33767606 CPYZEIKAXZMMRX-KWOQKUFVSA-N 429.944 4.866 0 40 IJAB CCc1cc2oc(=O)cc(CN3CCC(C(=O)Nc4ccccc4O)CC3)c2cc1Cl 40002672 CPIGRQSUQFGLAN-UHFFFAOYSA-N 440.927 4.565 0 40 IJAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC)cc1 44899781 CYIDKIQZCWHQIN-HSZRJFAPSA-N 438.549 4.686 0 40 IJAB O=C(Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)c1ccc(Br)cc1 59482294 LCMZOLRJROWOIP-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)NC(C)(C)c1noc(C(C)(C)C)n1 65411540 DIPQSFKFTUXFAY-UHFFFAOYSA-N 432.521 4.515 0 40 IJAB COc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(CN(C)c4ccccc4)on3)C2(C)C)cc1 67890342 RDAROVHUYTZAOY-DVECYGJZSA-N 433.552 4.707 0 40 IJAB biogenic,in-vitro COc1ccc(CN(Cc2ccccc2)C(=O)[C@@H]2CCCN(C(=O)c3ccccc3)C2)cc1 72273349 VJYHQDDNQHXKNN-RUZDIDTESA-N 442.559 4.776 0 40 IJAB O=C(CN1CCC(c2cccc(Cc3ccc(Cl)cc3)n2)CC1)Nc1nccs1 72348916 OOGWCWSCPTZPPR-UHFFFAOYSA-N 426.973 4.600 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cn(C)c3cc(OC)ccc23)C1 72352283 DUZRUHRMIIGUGH-INIZCTEOSA-N 433.577 4.751 0 40 IJAB Cn1nc(-c2cccc(Cl)c2)cc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 72406197 GXZYSLHDSANVNQ-UHFFFAOYSA-N 430.335 4.518 0 40 IJAB CO[C@H](c1ccccc1F)[C@H](C)NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 95463365 AVOQADXXNHMXAQ-BVZFJXPGSA-N 448.538 4.724 0 40 IJAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4C(c5ccccc5Cl)=NO[C@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 100204678 VOBRPUMLTGDMEW-ZPOOQCFYSA-N 442.902 4.668 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)c1 108897417 UFOWVZDMFWWUJT-KGYLXKDPSA-N 426.582 4.659 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCC3CCCCC3)c2c1 215697518 QSEBUWLXSMEXMH-OYKKKHCWSA-N 431.536 4.644 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1Cl 220372737 SKQCWKYCWLHUCW-UWJYYQICSA-N 437.005 4.707 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 222413786 AEUMCRMUEONVSX-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223180409 WROXRDLXBIBDJN-JOCHJYFZSA-N 426.626 4.950 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224020976 GEYHDTNKLUPQQS-VWLOTQADSA-N 432.539 4.535 0 40 IJAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 224042013 KZZBHZSWIYFQQB-KRWDZBQOSA-N 436.533 4.996 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224380947 KAAWLFLODJMPPP-NRFANRHFSA-N 434.939 4.582 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224848667 MHUGFRFOWUGMJS-INIZCTEOSA-N 436.980 4.656 0 40 IJAB CCOc1ccc(CCCNC(=O)c2cc(Br)ccc2Cl)cc1OC 225072824 LWTSRWKLAINWIW-UHFFFAOYSA-N 426.738 4.872 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 225128022 PPXPJXJFDDULPZ-RTBURBONSA-N 430.589 4.699 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225612120 AOLGPIMPDAKSFE-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB CC(C)(C(=O)N1CCO[C@H](c2cccc(Cc3ccccc3F)n2)C1)c1cccc(F)c1 257204832 AWLWLEHCOHXRFR-DEOSSOPVSA-N 436.502 4.828 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3ccc(Cc4ccc(F)cc4)cn3)C2)cc1F 257273652 NHPGPORNICJLDC-FQEVSTJZSA-N 442.531 4.827 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2Cc1ccc(C(=O)O)cc1 257344003 ZVJQFNCRQYMALO-VABKMULXSA-N 436.552 4.610 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cccc(Cl)c1)S(C)(=O)=O 260830753 HGMFKNSSJSQAJY-OPAMFIHVSA-N 449.016 4.641 0 40 IJAB COc1c(Cl)cc(Br)cc1/C=C1/C(=O)N(c2ccccc2)C(=S)N1C 409029973 BCDXCNIAAYFSRE-DHDCSXOGSA-N 437.746 4.716 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409347483 MJLMBCBCMUQMLV-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB C[C@H](NC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1)c1cccc(C(F)(F)F)c1 607215819 XYDZPTRZCHLGJT-JTQLQIEISA-N 435.855 4.613 0 40 IJAB CC(=O)N1CCCCCCCN(C(=O)CCN(C)c2ccc(F)cc2)Cc2ccccc21 643553229 DPVVLGKPMREDKV-UHFFFAOYSA-N 439.575 4.998 0 40 IJAB Cc1ccnc(-n2c(SCC(=O)c3cccs3)nc3sc(C)c(C)c3c2=O)c1 642585 QFYFBQZVTSLAOT-UHFFFAOYSA-N 427.576 4.804 0 40 IJAB Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Cl)s3)nc2n1 680276 XEBBBFYGXJGWGS-UHFFFAOYSA-N 435.003 4.831 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)NC2CCCCC2)c1C 871249 UDOCIVWUCOEREC-UHFFFAOYSA-N 434.945 4.811 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N(C(=O)c1cnccn1)c1ccc(F)cc1 1333207 IZSCKIXHCOITTR-HSZRJFAPSA-N 444.441 4.782 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 1357431 KGIXJWYKQGLULP-OAQYLSRUSA-N 438.553 4.585 0 40 IJAB Cc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)n2)cc1 1368164 GKMWLAUPSKQMKW-UHFFFAOYSA-N 431.945 4.575 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@@H]4C)n12)CCCC3 1376490 RMQIFECYSKLTBE-AWEZNQCLSA-N 443.642 4.834 0 40 IJAB Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 1378167 BFGCDNOTHPGZTB-GOSISDBHSA-N 425.916 4.703 0 40 IJAB COc1cc(Cl)c(C)cc1-n1c(S[C@H]2CCCCC2=O)nc2ccccc2c1=O 2639462 DYIISXLPQVENAX-FQEVSTJZSA-N 428.941 4.960 0 40 IJAB Cn1c(SCc2cc(=O)n3c(-c4ccccc4)csc3n2)nnc1-c1ccccc1 3300138 QRDZVHCHSLTNOP-UHFFFAOYSA-N 431.546 4.511 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(-c2ccncc2)n1C)c1ccccc1 3308108 UHYBNNFWRSGGBS-NRFANRHFSA-N 445.548 4.666 0 40 IJAB C[C@H](Cc1nnc(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)o1)c1ccccc1 6176211 NDSYCSPWOCJBRS-NXTQRVMMSA-N 425.598 4.841 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1 8598077 VXRGIVNWXHCALR-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB c1ccc(C(Sc2nnc(N3CCOCC3)n2-c2ccccc2)c2ccccc2)cc1 8711014 YPOFLSOUAKPXGY-UHFFFAOYSA-N 428.561 4.986 0 40 IJAB COc1ccc(Br)cc1CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 8750697 MULHTXYUJVHFJG-JOCHJYFZSA-N 439.309 4.578 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)c(F)c3)cs2)cc1 8852938 MWVGPSHJGASUBC-UHFFFAOYSA-N 433.505 4.642 0 40 IJAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)[C@@H]1CCCN1C(=O)c1cccs1 9052902 DZMCZCXLJBSPJO-ZDUSSCGKSA-N 439.518 4.968 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189589 OJQQLLHDBPBLRA-SFHVURJKSA-N 439.972 4.958 0 40 IJAB biogenic Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2C)cc1 9237179 FGMDXZWIBYWVEE-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3nc(C)cs3)n2C(C)C)c(C)c1 9289853 QMOGUJWALQWWLG-INIZCTEOSA-N 445.614 4.939 0 40 IJAB CCn1c(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1cccs1 9390522 MWGYSFIWAVVMLM-VIFPVBQESA-N 428.370 4.848 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)Cn3ncc(Cl)c(Cl)c3=O)cc2)c(C)c1 9506850 DOQALXLCYGVKAG-UHFFFAOYSA-N 434.348 4.957 0 40 IJAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1)C1CC1 9533819 ZFKRKUHDOAQWGW-NSHDSACASA-N 446.878 4.688 0 40 IJAB C[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 9662776 SJYGPJJAGIJGEW-AWEZNQCLSA-N 445.947 4.671 0 40 IJAB CC(=O)Nc1cccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1 9712509 FYYDUOCTWVOBOO-OAQYLSRUSA-N 437.883 4.648 0 40 IJAB C[C@@H]1Sc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cc2NC1=O 12522239 VKVNYXLXMMDLFP-LBPRGKRZSA-N 435.471 4.991 0 40 IJAB CCOC(=O)c1c(NC(=O)CN[C@H](c2ccccc2)c2ccc(C)cc2)oc(C)c1C(C)=O 12615529 UYEJPPXVFPHTJL-XMMPIXPASA-N 448.519 4.593 0 40 IJAB Cc1ccc2cc(CN(CCCN(C)C)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 12703857 VRVYRXVPQARUQM-UHFFFAOYSA-N 440.975 4.784 0 40 IJAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nc(-c4ccc(F)c(F)c4)cs1)(C3)C2 12751939 XPCHDMFUYMEUPJ-NAZSJPOASA-N 431.508 4.502 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)n1 12823064 CLZTZZFMNWIJIP-MRVPVSSYSA-N 442.850 4.670 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1Cl 12870881 VSHPUDOEMQQEEX-GOSISDBHSA-N 446.935 4.633 0 40 IJAB Cc1cccc(C)c1N(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 12871377 AHPQBEAXGLQJJW-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB CCOc1ccc(Oc2ccccc2NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 12930513 FHOIXBDPZBEREU-UHFFFAOYSA-N 429.476 4.685 0 40 IJAB CCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(SC)c2)cc(Cl)c1OC 13097352 IQUNWPMWKGUVEU-CMDGGOBGSA-N 435.929 4.664 0 40 IJAB CCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 13112492 LLZPJPNRLOJOSC-INIZCTEOSA-N 433.961 4.708 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N4CCc5ccccc54)o3)cc2C1 13116223 UBCKUWSZNMXCEY-ZIAGYGMSSA-N 425.579 4.993 0 40 IJAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccnc3)=NN12 13143172 BAVNRKXIGOPEMT-HXUWFJFHSA-N 441.373 4.588 0 40 IJAB O=C(CC1c2ccccc2Oc2ccccc21)N1CCC[C@@H]1c1nc(-c2ccncc2)n[nH]1 13565806 PULZBABTHMPJFK-OAQYLSRUSA-N 437.503 4.858 0 40 IJAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1 14254368 JVIXMLXWTLXSNN-OAHLLOKOSA-N 433.474 4.667 0 40 IJAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(Br)c2)c1 14271297 BUGJEEYBKTWVKV-UHFFFAOYSA-N 440.750 4.578 0 40 IJAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 14368761 LJJPMIPKQDHAEF-UHFFFAOYSA-N 428.561 4.559 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CCCN2CCc1ccccn1 19706239 QBZCGEMZLOAJEZ-XMMPIXPASA-N 447.627 4.809 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cc(C)cc(C)c2)cc1 20235131 FJDZBVWYYXBURS-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2cccc(Cl)c2Cl)cc1 20744727 QPMQTWJIWDMWSN-IBGZPJMESA-N 445.306 4.683 0 40 IJAB CCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1Cl 22111822 MSCZCUHHQFDJNK-UHFFFAOYSA-N 425.341 4.969 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1C 22308616 WVTXVFKMTUUAJF-LJQANCHMSA-N 440.540 4.515 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22412649 WLYAWLOFXHJEEJ-GOSISDBHSA-N 434.989 4.504 0 40 IJAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N(C)Cc2ccsc2)cc1OC 22467000 KTELBKWGXIJLDB-UHFFFAOYSA-N 433.533 4.890 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)o2)cc1 22681084 PBHFREIZVCQJSO-HXUWFJFHSA-N 438.597 4.629 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(Cc2ccsc2)CC1 22811006 ZDHQJQXZRIKWRC-DEOSSOPVSA-N 435.593 4.563 0 40 IJAB CN(C)[C@H](CNC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)c1ccco1 23174858 CEGHYZGRNAHEGM-JOCHJYFZSA-N 448.954 4.878 0 40 IJAB Cc1cc(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 27663517 RFGBGLVHEIKVRL-OAHLLOKOSA-N 444.355 4.579 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)CSc2nc3cccnc3n2-c2ccc(F)cc2)cc1 35289344 WHHAEACPHIWAJW-UHFFFAOYSA-N 449.511 4.639 0 40 IJAB CCOC(=O)c1c(NC(=O)CN[C@H](c2ccc(F)cc2)C(C)C)sc(C(C)=O)c1C 57318515 GBOIMQVXKWJHMC-IBGZPJMESA-N 434.533 4.500 0 40 IJAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@H]2CCCC[C@@H]2C)c2ccccc23)cc1 57524188 GLEPKJJHIVBWDY-JXFKEZNVSA-N 449.580 4.663 0 40 IJAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)cc1O 61719991 ZGUHKCBRBZQGDJ-ZDUSSCGKSA-N 429.881 4.955 0 40 IJAB CCCCCSc1nc2ccc(NC(=O)c3ccc(CS(C)(=O)=O)o3)cc2s1 72295400 CFHDHDIWTPFLPF-UHFFFAOYSA-N 438.596 4.969 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]([C@H](NC(=O)c2cccs2)c2ccccn2)C1 72330436 KCQUFYKEMYKCRU-CVDCTZTESA-N 435.593 4.843 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1cc(C2CC2)on1 72370574 XVAXVWFKDNLFJO-MRXNPFEDSA-N 437.565 4.706 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)N2CCCC2)c2ccccc2O3)cc1 96053221 LIMRHUFWHFKOQU-QFIPXVFZSA-N 434.580 4.609 0 40 IJAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c(Br)cc1O 106697883 QCKRIXWNPKCBNZ-APSNUPSMSA-N 438.274 4.539 0 40 IJAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCSCc1ccccc1 219000775 BJTFUQAQPKEWKC-UHFFFAOYSA-N 446.370 4.781 0 40 IJAB CC1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c2)CC1 220000433 NSNFRDRFTGVAJF-LJQANCHMSA-N 442.625 4.896 0 40 IJAB CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220705580 VYAIQNFSMMQORQ-GOSISDBHSA-N 445.368 4.575 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 222652561 UVRITDREDQFTLC-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 223164388 ORMNDQQCHBWDGY-MHZLTWQESA-N 442.603 4.931 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)c(C)c1 224124297 YHDIZJGSUXEFNL-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)NCCSCc1ccc(Cl)cc1Cl 224258069 LNDLJPVYYPHEMP-UHFFFAOYSA-N 440.801 4.867 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 224313110 QEIDHCFMKGOSJJ-NRFANRHFSA-N 449.016 4.525 0 40 IJAB C[C@H]1CCCN(CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 225571452 RTQASLVHIYPFKV-FQEVSTJZSA-N 440.559 4.623 0 40 IJAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225651759 VZVYUJWFEPIUMA-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2n1Cc1ccc(Cl)cc1 225784600 WZPUGHRXVVMMEW-UHFFFAOYSA-N 448.928 4.705 0 40 IJAB Cn1nc([C@H]2CN(C(=O)CC3CCCCC3)CCO2)cc1CCOc1ccccc1Cl 257222112 DRZKEABFKPHILU-HSZRJFAPSA-N 445.991 4.565 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257308769 TYALBRGAHGIGJR-QFIPXVFZSA-N 445.910 4.748 0 40 IJAB CC1(C(=O)N2CC[C@@H](Cc3ccc4ncccc4c3)C2)CCN(Cc2ccccc2)CC1 257324901 WQRPSKCNFMVVBS-DEOSSOPVSA-N 427.592 4.928 0 40 IJAB O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc(Br)c2ccccc12 408599216 GAKGHQJDOKNMLJ-UHFFFAOYSA-N 439.338 4.914 0 40 IJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 408694249 HHWMOTMKVNJCHN-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB Fc1ccccc1CN(Cc1ccc(OCCN2CCOCC2)cc1)C1CCCCC1 1204286842 DWSRRAIKVHWANU-UHFFFAOYSA-N 426.576 4.872 0 40 IJAB CC1=C(C(=O)O)N(/C([O])=C(/C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)O1 1560408816 OPQGCOVZIBHJNG-UHFFFAOYSA-N 449.483 4.529 0 40 IJAB Cc1cc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 878932 KUARZQGOANDSBB-OAQYLSRUSA-N 439.556 4.662 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1C 1357329 KRTHVKUDNKSMCA-HXUWFJFHSA-N 440.594 4.663 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2)cc1 2410004 AYHGNLBFEWVGTC-HSZRJFAPSA-N 429.447 4.729 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1C 2658197 NPMABBMTUFQTPY-LFIBNONCSA-N 443.546 4.898 0 40 IJAB CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)nc21 2746273 MUWNFKWLMZJIBC-UHFFFAOYSA-N 438.582 4.627 0 40 IJAB O=C(NCc1cccc(CNC(=O)c2cc3c(s2)CCC3)c1)c1cc2c(s1)CCC2 3230805 XEUBVEZOHDHHHW-UHFFFAOYSA-N 436.602 4.647 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)N3CCCC[C@H]3C)n2CC(C)C)cc1 3263396 PMNQHFFWBGXQFS-GOSISDBHSA-N 430.618 4.569 0 40 IJAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccccc1Cl 3302982 VSDAFWAYMFQNED-UHFFFAOYSA-N 431.879 4.988 0 40 IJAB C[C@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1C(=O)c1ccccc1 3329358 NXGJZNPOZQNBSO-INIZCTEOSA-N 435.501 4.512 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 3468533 AUZYQCKZPBCBPY-UHFFFAOYSA-N 442.759 4.658 0 40 IJAB O=c1/c(=C\c2ccccc2OCc2ccccc2)sc2nnc(-c3ccccc3Cl)n12 9189071 YODXYCYEQNHZFJ-KGENOOAVSA-N 445.931 4.598 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239579 DANFXJWKBGTTAZ-OALUTQOASA-N 427.961 4.590 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1cccc(-n2cccc2)c1 9338982 MWZSDOMAZFDULS-UHFFFAOYSA-N 435.480 4.670 0 40 IJAB COc1ccc([C@@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC 9360576 ROTCUWUVLDPCSI-XMMPIXPASA-N 429.451 4.983 0 40 IJAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc4ccccc34)c2)cc1 9364883 NIGHSVAXQYTZGL-UHFFFAOYSA-N 446.528 4.926 0 40 IJAB Cn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccccc1Cl 9390390 HQBOTOICIDGALW-UHFFFAOYSA-N 428.764 4.935 0 40 IJAB CCc1cccc(CC)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SC 9390874 DIARYBHIIMLOJN-UHFFFAOYSA-N 438.641 4.947 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2Cc2ccco2)cc1 9442598 XROBGHZJLFLEFS-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB Cc1ccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1 9708866 CGQXQXFOYWSJTL-UHFFFAOYSA-N 431.327 4.811 0 40 IJAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1 9721566 WJGMDMOVIWZGSD-VWLOTQADSA-N 432.520 4.788 0 40 IJAB COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1Cl 9892187 FUSNOYGWDFHVOD-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB C[C@H](NC(=O)[C@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10275859 NMOQYCLSSUOZAV-HOTGVXAUSA-N 437.005 4.669 0 40 IJAB CCOC(=O)c1ccoc1CSc1nnc(COc2ccccc2Cl)n1C1CC1 11065302 IMJFMAGYERVQJV-UHFFFAOYSA-N 433.917 4.907 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 12195135 DBNRYTPLMPALOD-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB OCCn1c(CN2CCC[C@@H](c3nc4ccccc4s3)C2)nc2ccc(Cl)cc21 12549679 LYCZRLHZHQLHOM-OAHLLOKOSA-N 426.973 4.671 0 40 IJAB COC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)c(C)c1 12796922 UZBGGGFITGTTAS-NSHDSACASA-N 426.694 4.604 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)c1 12869452 XITIWFKXWDYAKC-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1ccccc1C(=O)NC1CCCC1 12915403 URTZGEXAJHUGBY-DEOSSOPVSA-N 433.577 4.738 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2cc(Cl)cc(Cl)c2N)o1 13007190 NEXXUXMMJMMIMC-UHFFFAOYSA-N 445.262 4.946 0 40 IJAB COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 14426504 IHLLQBOTFWQSRA-CALCHBBNSA-N 444.597 4.539 0 40 IJAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 15608018 IWAXDIOIQVQXFY-UHFFFAOYSA-N 431.458 4.614 0 40 IJAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1 16028059 YWTOGIDBSRSNAX-INIZCTEOSA-N 441.778 4.593 0 40 IJAB CCOc1ccccc1NC(=O)c1cc(Br)cc(Br)c1OC 17096275 WYBCGPGAGYRGPX-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB COc1ccc2c(COC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)cc(=O)oc2c1 18026352 DPPXVECQJGMYBZ-UHFFFAOYSA-N 425.437 4.506 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC([C@@H](NC(=O)CC2CCCC2)c2ccccn2)CC1 19083483 QTQAUOZZAIJVBB-XMMPIXPASA-N 437.632 4.752 0 40 IJAB CC[C@H](C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)n3nc(C)cc3n2)C1)c1ccccc1 19500538 HAMCEKZTNBTNSW-MSOLQXFVSA-N 430.474 4.956 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@@H](c4ccc(Cc5c(F)cccc5F)cn4)C3)nc2c1 19690345 WKMGSALIDPJSIV-LJQANCHMSA-N 446.501 4.927 0 40 IJAB O=C(CCn1cnc2sccc2c1=O)Nc1ccc(-c2nc3ccccc3s2)cc1 21415470 XEGVJBXTKXMPCL-UHFFFAOYSA-N 432.530 4.764 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1 22387020 ATUYORRHFFFSDL-UHFFFAOYSA-N 438.933 4.683 0 40 IJAB O=C(Nc1ccccc1OC(F)(F)F)c1cccc(N2C(=O)c3ccccc3C2=O)c1 27823274 HATIOJWDIRBHJQ-UHFFFAOYSA-N 426.350 4.638 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)NC1CCCCC1 32741821 BSSSVEZVOJHVKB-UHFFFAOYSA-N 435.553 4.609 0 40 IJAB Cc1noc([C@H](C)Sc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)n1 32905971 ZFFALLUGSBRJNF-NSHDSACASA-N 446.330 4.894 0 40 IJAB O=C(CSc1nnc(N2CCCC2)n1C1CC1)N1c2ccccc2CCc2ccccc21 32906029 NRCXIILSJUCEFA-UHFFFAOYSA-N 445.592 4.769 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1-c1noc(C2CCCCC2)n1 33013493 DALQOOPHPPBZLJ-UHFFFAOYSA-N 427.526 4.618 0 40 IJAB CCOc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc(Cl)c1OC 33786484 GMVHGDMKRBDTDA-UHFFFAOYSA-N 427.678 4.550 0 40 IJAB Cc1ccc(NC(=O)CCn2c(=O)cc(C(F)F)c3cn(Cc4ccccc4)nc32)cc1 36621532 LZQRBXHEALSLMI-UHFFFAOYSA-N 436.462 4.521 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4cc(Cl)ccc4n3)cc2)cc1 41086352 FDUFBOXIKUFGCJ-UHFFFAOYSA-N 449.894 4.578 0 40 IJAB CC[C@@H](C)c1ccc([C@@H](NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2cccs2)cc1 53517385 MFRRTMMMZDOFQG-IQMFZBJNSA-N 434.565 4.749 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccsc2c1=O 57425336 CPDVPZMSMDNJNV-UHFFFAOYSA-N 427.473 4.618 0 40 IJAB O=C(CCn1ccc2ccc(OCc3ccccc3)cc21)Nc1nnc([C@H]2CCCO2)s1 71285704 BYXLGWHAKCYKKO-OAQYLSRUSA-N 448.548 4.952 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)Cc1ccccn1 72370519 VETGSLYCJUQPPJ-IBGZPJMESA-N 435.593 4.601 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)CCC2CCCC2)nc2c1CCCN2Cc1ccccn1 72373790 KVGYPSFLLJGAQX-QHCPKHFHSA-N 433.600 4.767 0 40 IJAB CCCn1nc(C)c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1C 89960644 OQZHSNOITJRJEC-UHFFFAOYSA-N 443.960 4.907 0 40 IJAB O=C(c1ccc(-c2cccs2)cc1)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1 96104130 GHCCINWEWPNWIM-UHFFFAOYSA-N 429.538 4.633 0 40 IJAB COc1ccc(Cc2cc3[nH]cc(CO)c(=O)c3c(Cl)c2Cc2ccc(OC)cc2)cc1 98181630 ARWRQFSXEQSPHS-UHFFFAOYSA-N 449.934 4.873 0 40 IJAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccccc4)n3Cc3ccco3)cc21 100888076 WVRZNELFEUZZJW-HNNXBMFYSA-N 444.516 4.617 0 40 IJAB Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)c3c2CCC3)cc1 105932329 DTFULFUZQZLKIG-GOSISDBHSA-N 425.536 4.566 0 40 IJAB Cc1cccc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1C 113961382 DQAUWPRAWRPMNP-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2cccc(Cl)c2)cc1 197512437 FJMXLMGIWKFIOB-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220700674 OPXIEVZNSLKLNL-KRWDZBQOSA-N 445.368 4.575 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N(C)Cc3ccccc3)cc2)S(C)(=O)=O)c1 222385813 SSRYWKBMXQAXCP-UHFFFAOYSA-N 436.577 4.542 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 222445393 XJFBGIBBCPDYIO-XMMPIXPASA-N 432.564 4.859 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223150191 XQYUULRODLJTER-SFHVURJKSA-N 427.759 4.743 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224035542 JBHGHBJNFPIUSQ-INIZCTEOSA-N 428.941 4.940 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 224270662 FWABIJYXURSWIL-OAQYLSRUSA-N 449.016 4.525 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 224437563 WVVYNMWFCPRTMQ-IBGZPJMESA-N 436.577 4.706 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224748363 KZHYBLIPINEZRG-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224756721 OKDRJJGVSRBCBE-IBGZPJMESA-N 442.987 4.893 0 40 IJAB O=C(O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 225060468 NFOCGWLAEIPPDR-UHFFFAOYSA-N 443.830 4.792 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 245263538 APDHZTJOKCUNND-NJBDSQKTSA-N 434.915 4.823 0 40 IJAB Cc1c(C(=O)N2CCC[C@]3(CC2)CN(Cc2ccccc2)C(=O)O3)oc2ccc(F)cc12 257264114 LTABBCYPXFMTEQ-VWLOTQADSA-N 436.483 4.898 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257280373 OKPDRPXOLFTLAK-NRFANRHFSA-N 438.499 4.854 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1C[C@H]1CCCO1 260921124 OLTHQQSJZGWHMI-NPFVIJTESA-N 437.590 4.977 0 40 IJAB COCCCNC(=O)c1ccccc1NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 408574968 NISVRLFUFXYGGR-LYBHJNIJSA-N 444.531 4.641 0 40 IJAB COc1cc(C(=S)N2CCN(C)CC2)ccc1OCc1ccc(Cl)c(Cl)c1 408576744 QVQCTLUARNWJHA-UHFFFAOYSA-N 425.381 4.504 0 40 IJAB Cc1cc(-c2cc(C(=O)Nc3cccc(-c4ncn(C)n4)c3)c3c(C)noc3n2)c(C)s1 542179516 PZYVIAFYYQIXJH-UHFFFAOYSA-N 444.520 4.924 0 40 IJAB CN(C)C(=O)N1CC[C@@H](Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)C1 585262993 SWRDGLYMMWACFS-INIZCTEOSA-N 425.533 4.634 0 40 IJAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccc(F)cc1)CCOCCO2 643574406 VNQDOHGDSOCTEL-UHFFFAOYSA-N 447.550 4.959 0 40 IJAB Cc1cnc(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)nc1-c1ccccc1 1270779574 WDWLNFSSSWZNNB-UHFFFAOYSA-N 425.370 4.773 0 40 IJAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 797505 VWOUUXYGCOGVRM-UHFFFAOYSA-N 436.368 4.948 0 40 IJAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 916729 LLOKWYIGOVNCMP-HOTGVXAUSA-N 437.009 4.720 0 40 IJAB Cc1nn2c(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)nnc2c2ccccc12 1431636 LZUCKSUQSPWRJA-UHFFFAOYSA-N 427.439 4.556 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@H](C(C)(C)C)C2 1945719 WMBTTYMOEMVAAI-AWEZNQCLSA-N 431.554 4.955 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1 3187892 KHGONJVUNIQSIW-XMMPIXPASA-N 448.588 4.620 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 8824370 UXAFTPRVJPYARF-UHFFFAOYSA-N 434.448 4.804 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 8880847 FYELWFVPMHENHI-AWEZNQCLSA-N 433.480 4.568 0 40 IJAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2c(OC)ccc4ccccc24)N3)C1 8921416 IVTARLNUXIQKSA-FQEVSTJZSA-N 437.521 4.853 0 40 IJAB Cc1ccc(CC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1 9198739 GQAPOVALVBJUPY-INIZCTEOSA-N 440.956 4.510 0 40 IJAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCS[C@H]1c1ccccc1F 9207519 SCLYTNGKLCQCPN-NRFANRHFSA-N 440.569 4.650 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9237426 KZNPEWPRZWKTDL-HSZRJFAPSA-N 440.499 4.949 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 9664934 PFTKRWKOXGEVRV-UHFFFAOYSA-N 444.516 4.702 0 40 IJAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 9847523 NEFPLXCRVFJUGL-IAGOWNOFSA-N 445.608 4.516 0 40 IJAB C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1ccccc1-c1ccccc1 9869086 QKDXBLAJYKIADG-OAHLLOKOSA-N 433.512 4.584 0 40 IJAB O=c1c2ccc(Cl)cc2nc(SCCOc2ccc(F)cc2)n1C[C@H]1CCCO1 9962320 QAEATRBMWHOZNL-QGZVFWFLSA-N 434.920 4.539 0 40 IJAB O[C@H](CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccccc1 11476349 RGKJHMLUMPZHEY-HXUWFJFHSA-N 431.517 4.548 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)cc(OCC)c1OCC 12411424 OIRKLLNYZHPHGM-UHFFFAOYSA-N 434.492 4.761 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)c1C 12495748 SUNPBLLDAQDQHG-UHFFFAOYSA-N 443.576 4.930 0 40 IJAB COCCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nc2ccccc21 12524819 OSZIKLMJOIZRAF-UHFFFAOYSA-N 425.476 4.638 0 40 IJAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)o2)cc1 12556312 XDILZSYTHUFSAS-ZDUSSCGKSA-N 431.949 4.751 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1 12636756 UOPDXMGNTYHJCO-OAQYLSRUSA-N 438.553 4.585 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cn(Cc2ccccc2)nc1-c1cccs1 12676661 FVMFFDLEODQGMW-NRFANRHFSA-N 446.576 4.820 0 40 IJAB COC(=O)c1cn(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)c2ccccc12 12680602 WLDGKFADHAFZGS-UHFFFAOYSA-N 425.897 4.844 0 40 IJAB CC(C)(C)C(=O)N1CCC(C(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)CC1 12766612 KUXSBCCXAMQQEP-UHFFFAOYSA-N 439.625 4.840 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CCSc5ccccc54)c(=O)c23)cc1 13119673 DBKQYEXDSMPLNS-IBGZPJMESA-N 447.585 4.787 0 40 IJAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(C(C)(C)C)cc1 13673487 AMUUIPYXLMFYKB-MRXNPFEDSA-N 449.016 4.913 0 40 IJAB Cn1c(Cc2ccccc2)nnc1SCc1nnc(-c2ccccc2Br)o1 14086476 LNIMZYVTUJJUEI-UHFFFAOYSA-N 442.342 4.511 0 40 IJAB C[C@@H](NCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C)c1ccc(Br)cc1 14142419 GPQYTHZYJAPZCH-CYBMUJFWSA-N 447.764 4.792 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccccc3)c2C(N)=O)C1 14271578 ISZKYAZFLTVYBC-SAAWKEMMSA-N 441.622 4.524 0 40 IJAB COc1ccc([C@H]2CCCN2CCS(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)c1 15518882 VDHWYTIXULXMMQ-GOSISDBHSA-N 444.380 4.621 0 40 IJAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CCC3)cc1 15946029 IRBKKNKWSQXHHA-MRXNPFEDSA-N 441.597 4.558 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)cc1 16293474 CQVDOUKGRHYPMA-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COC(=O)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@@H](C)Nc3nc4ccccc4n32)cc1 16608255 XWJKIFFAXWAYSB-ZGNKEGEESA-N 425.488 4.725 0 40 IJAB CC(C)(C)N1C[C@@H](c2nc3ccccc3n2Cc2ccc(Br)cc2)CC1=O 16902449 NUDYBWZNGQZHLK-INIZCTEOSA-N 426.358 4.962 0 40 IJAB CCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)c2ccc(C)s2)C1 19528610 DGYNQVQRDILTED-AREMUKBSSA-N 447.604 4.720 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)cc(C)nc21 19632333 APNFSVFSNBCOPQ-UHFFFAOYSA-N 440.569 4.827 0 40 IJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc2sc3c(n2c1=O)CCCC3 20767673 MOTOWHOOFVPQLT-UHFFFAOYSA-N 427.835 4.559 0 40 IJAB COc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4ccc(C)cc4)nc3nc2C1 20796546 YFVGHCFBYBNDSC-QGZVFWFLSA-N 430.533 4.646 0 40 IJAB O=C(CN(c1ccccc1F)S(=O)(=O)c1cccs1)Nc1ccc(F)c(Cl)c1 22389670 PXPBUVHBTNPGRL-UHFFFAOYSA-N 442.896 4.514 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 22924354 LSPBUDHYJFFYGD-GYAHLDOBSA-N 429.539 4.837 0 40 IJAB Cc1sc2nc(CN3CCOCC3)nc(N[C@H]3CCSc4ccc(F)cc43)c2c1C 23968035 FRVSXMRRIWVAMD-KRWDZBQOSA-N 444.601 4.928 0 40 IJAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1OCc1cn2ccccc2n1 24925058 DPTQZUQPQKZKPP-UHFFFAOYSA-N 425.410 4.862 0 40 IJAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccc(C(F)(F)F)c2)o1 27025141 KAYALWUOXBNDFO-UHFFFAOYSA-N 435.398 4.546 0 40 IJAB O=C(Cc1cccc2ccccc12)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 31587596 KXWWFDBAYTZBJM-GOSISDBHSA-N 438.453 4.850 0 40 IJAB Cc1nc(NC(=O)c2ccc(Br)o2)sc1-c1nc(-c2ccc(F)cc2)no1 32103283 IREZYZYRIFBRJH-UHFFFAOYSA-N 449.261 4.915 0 40 IJAB COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H](C)Oc3ccccc3F)n2)cc1 32622968 MUOXPRLQTFUDTG-OAHLLOKOSA-N 433.439 4.957 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccncc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49611688 OZNQCXIUBUATLY-SHQCIBLASA-N 449.554 4.993 0 40 IJAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1)c1ccc(F)cc1 71120885 MICNVNHABVDCOC-AWEZNQCLSA-N 435.904 4.678 0 40 IJAB Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N1CCC[C@@H]1c1cccc2ccccc12 89499575 YJHRTTGQLCMMOE-XMMPIXPASA-N 438.531 4.590 0 40 IJAB O=C(Nc1cc(F)ccc1F)C1CCN(c2cc(-n3ccc4ccccc43)ncn2)CC1 96124044 IJZILXAZOHPWJB-UHFFFAOYSA-N 433.462 4.554 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)N1[C@@H](C)CCC[C@@H]1C 103298789 VAGBWCOECHETHL-FHWLQOOXSA-N 435.593 4.715 0 40 IJAB COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1Br 106781625 FKSYJXARWJIESC-PDGQHHTCSA-N 448.338 4.881 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220440900 HHRBOWQQEJDJSL-KUHUBIRLSA-N 443.396 4.724 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1O 222578146 UMAQSFPYIIQMLX-YMRXKLBXSA-N 434.359 4.538 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 222606832 YCDFYIXCJYVMNH-OFVILXPXSA-N 438.612 4.953 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222813077 YGLGFROWYVUCIR-IBGZPJMESA-N 445.003 4.976 0 40 IJAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)o1 222947142 MLGSPLWINYVFRO-YADHBBJMSA-N 435.549 4.757 0 40 IJAB Cc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224177997 RNBLRKFELSEWPX-OAQYLSRUSA-N 426.626 4.975 0 40 IJAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 224463876 VWSAVAOOGVUONT-SFHVURJKSA-N 442.585 4.820 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c1 224569062 GMCROJMHYOVVMS-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cccc(C)c1C 224640187 QOONMWHYZFPYKG-XMMPIXPASA-N 436.596 4.591 0 40 IJAB O=C(CSCc1ccc(Br)cc1)NCc1cccc(CN2CCCCC2)c1 224647490 GILAEVMOCYGXBT-UHFFFAOYSA-N 447.442 4.985 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 225160992 JHEKWUNQSKPODS-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 225446266 KKUFLQQLCMRARZ-NHCUHLMSSA-N 432.564 4.593 0 40 IJAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970205 VGYIBFPUEMRFLC-SFHVURJKSA-N 439.629 4.662 0 40 IJAB S=C(Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1)NC1CCCCCC1 226009861 PQVCJLKEGBFGGV-UHFFFAOYSA-N 436.629 4.606 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N)cc1Cl 227157122 QDOWOPQQGPEXLE-UHFFFAOYSA-N 434.515 4.708 0 40 IJAB Cc1cccc(Nc2cncc(C3CCN(C(=O)c4[nH]c5ccc(F)cc5c4C)CC3)n2)n1 257203145 AOWDERCSYLMPIH-UHFFFAOYSA-N 444.514 4.872 0 40 IJAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@@H](O)CC)n1 257284949 PEZTXFHSZQZQOD-FQEVSTJZSA-N 440.515 4.933 0 40 IJAB O=C1O[C@]2(CCN(Cc3ccccc3OCc3cccnc3)C2)CN1c1cccc(Cl)c1 257297599 RHZNZOFGGZRJQF-VWLOTQADSA-N 449.938 4.915 0 40 IJAB CSc1ccc([C@@H]2C(C(=O)Nc3cc(Cl)ccc3Cl)=C(C)N=C3N=CNN32)cc1 408559288 ZCJMREINOSWSQL-GOSISDBHSA-N 446.363 4.887 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408601694 BIRFYVDGYUDMEU-AVRWGWEMSA-N 434.561 4.805 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408604714 HWYXHWFBDZXPDZ-QGZVFWFLSA-N 442.968 4.892 0 40 IJAB CCn1c(S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408630775 AZQRSDLUWQHQKE-ATVHPVEESA-N 443.912 4.623 0 40 IJAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O 408642190 DSEYIWRNVNLJED-GOSISDBHSA-N 447.318 4.551 0 40 IJAB Cc1cccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c1C 408662540 JOZRVIBYLSWCKF-UHFFFAOYSA-N 430.504 4.930 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N[C@@H](C)Cc3csc4ccccc34)n(C)n2)c1 575622442 YURVSJNSMTXUDT-HNNXBMFYSA-N 435.549 4.680 0 40 IJAB CC1(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)CCCCC1 643571967 VDZPSMUWDPZUEA-UHFFFAOYSA-N 440.628 4.877 0 40 IJAB Cc1c(C(=O)Nc2ccnc(-c3cccc(Br)c3)n2)oc(=O)c2ccccc12 1130647729 VQWQVEDBCDFSQQ-UHFFFAOYSA-N 436.265 4.573 0 40 IJAB C=CC(=O)Nc1ccc(O)c(C(=O)N[C@H](C)c2ccc(OCc3ccc(F)cc3)cc2)c1 1136608899 RHDIFATXZNDDKB-MRXNPFEDSA-N 434.467 4.726 0 40 IJAB CCOC(=O)CSc1nnc(CNc2ccc(C)c(Cl)c2)n1Cc1ccccc1 650743 MDDQGVMDFLRTFM-UHFFFAOYSA-N 430.961 4.556 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2ccncc2)cc1 907653 NAAOSVXYINVGKX-UHFFFAOYSA-N 441.560 4.709 0 40 IJAB CN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1nc(-c2ccccc2)cs1 928233 GKEPXNQMCOJSQL-UHFFFAOYSA-N 426.498 4.754 0 40 IJAB CCCC(=O)N(Cc1ccccc1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 1345690 YRSIMQLDXRAFFF-UHFFFAOYSA-N 427.526 4.564 0 40 IJAB Cc1noc(C)c1C(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 1353792 XKBTZZIUDAEEIH-QHCPKHFHSA-N 435.499 4.877 0 40 IJAB CCCCCCOC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2263524 DEQQNPSKYSBUOV-UHFFFAOYSA-N 432.480 4.622 0 40 IJAB CC1(C)Cc2c(sc3nc(N)n4c(SCc5ccccc5Cl)nnc4c23)CO1 2381190 OTLNWIYSIJOEFN-UHFFFAOYSA-N 431.974 4.718 0 40 IJAB CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2434161 HJFSCZPWWMHGED-MGPUTAFESA-N 441.936 4.893 0 40 IJAB O=C1c2ccccc2C(=O)N1CSc1nnc(-c2ccccc2F)n1C1CCCCC1 3310579 JRBOTFKNXDYJRU-UHFFFAOYSA-N 436.512 4.935 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)o2)c2ccccc2)c1 3331833 FJDZONVBKXTBTC-IBGZPJMESA-N 442.265 4.782 0 40 IJAB CCOc1ccc(-c2nnc(NC(=O)COc3ccccc3Cc3ccccc3)o2)cc1 3354200 CKXFSGIJSRHFSF-UHFFFAOYSA-N 429.476 4.744 0 40 IJAB O=C(CNC(=O)c1ccccc1Br)Nc1ccc(Oc2ccccc2)cc1 3495721 UJHIGXJKFZGBBW-UHFFFAOYSA-N 425.282 4.610 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)c3cccc(CS(C)(=O)=O)c3)cc2)cc1 8752692 RVLMPCVFNYAYCY-UHFFFAOYSA-N 425.506 4.675 0 40 IJAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1 8928037 DOFXCIBTYRSKNS-HYGBKTPJSA-N 449.532 4.767 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1O 9232735 HMSQVPOVPCCQCB-CXUHLZMHSA-N 434.311 4.708 0 40 IJAB COc1ccccc1NC(=O)CSc1nc(C)cc(C)c1C(=O)Nc1cccc(C)c1 9250117 HKCPSZGHEZNVAL-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cccc(S(=O)(=O)CC)c1 9347394 LRLMMPRUIACFCX-UHFFFAOYSA-N 443.546 4.638 0 40 IJAB O=C(Nc1ccc2sccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9404736 FLPFZHJHFYZGLR-UHFFFAOYSA-N 448.569 4.901 0 40 IJAB Cc1cc(-c2csc(NC(=O)[C@H]3COc4ccccc4O3)n2)c(C)n1Cc1ccco1 9415017 ZXVXUTBUMXJCDD-OAQYLSRUSA-N 435.505 4.648 0 40 IJAB C[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 9540346 KXBWKHJQOUNDAT-XMEDORATSA-N 432.564 4.568 0 40 IJAB CCC[C@H](C)NC(=O)Cn1c([C@H](CC(C)C)NC(=O)c2ccccc2)nc2ccccc21 9561876 MYEHDGAIXSGQCO-UGKGYDQZSA-N 434.584 4.858 0 40 IJAB Cc1ccn2cc(-c3ccc(NS(=O)(=O)c4ccc5cccc6c5c4CC6)cc3)nc2n1 9572175 BNYAVZQJESLFEU-UHFFFAOYSA-N 440.528 4.757 0 40 IJAB COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccccc2)cc1 9601124 MJSYBTFTMAQUEX-UHFFFAOYSA-N 444.560 4.792 0 40 IJAB COc1ccccc1CNC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9663541 DMRPUUWLLHFBAS-OAHLLOKOSA-N 447.564 4.567 0 40 IJAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(Cl)cc2F)cc1 9670716 FLOGMPUEACUODY-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB COc1ccc(-c2cn3nc(CNc4ccc(NC(C)=O)cc4)n4c3c2CCCC4)cc1 9715205 MLZJMNBAKGDKMG-UHFFFAOYSA-N 429.524 4.718 0 40 IJAB Cc1ccc(OCC(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)c(C)c1 9730882 XBFPTYIMYULDDZ-UHFFFAOYSA-N 435.432 4.510 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2CC(C)C)cc1 9983467 DOTAHWQFBSORMD-UHFFFAOYSA-N 440.569 4.658 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1 11615775 PLMQVTXTBNRJNX-UHFFFAOYSA-N 425.462 4.792 0 40 IJAB Cc1ccccc1NC(=O)c1sc2ncn([C@H](C)C(=O)c3ccccc3)c(=O)c2c1C 11990627 GYHJTINBRVTZGP-MRXNPFEDSA-N 431.517 4.771 0 40 IJAB O[C@H](c1ccccn1)c1cccc(F)c1N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12089684 JHLLTRZZJVJEHS-QHCPKHFHSA-N 445.460 4.643 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)c(C(=O)O)c1OC 12660383 WQNPXEOURZCILV-NBGIEHNGSA-N 444.487 4.953 0 40 IJAB biogenic CCN(CC)Cc1nc(Oc2ccc(C(=O)OC)cc2OC)c2c(C)c(C)sc2n1 12777758 CDWNDGZKCLROSG-UHFFFAOYSA-N 429.542 4.737 0 40 IJAB O=C(Cc1csc(-c2ccsc2)n1)Nc1cccc(I)c1 12791595 BWRDLJWNKXVRLU-UHFFFAOYSA-N 426.304 4.657 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 12849230 KEMYNGLTFVGWIK-ZWNOBZJWSA-N 427.839 4.906 0 40 IJAB COC(=O)c1ccc(CN(C)CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)cc1 12940143 XSFCPWVPGDNCHD-HSZRJFAPSA-N 446.572 4.785 0 40 IJAB Cc1cc(C)cc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 13041836 AMRLHPDBVPFNGX-FMIVXFBMSA-N 427.566 4.625 0 40 IJAB COc1ccc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1Br 13116133 CKNMSYANDBYFSS-UHFFFAOYSA-N 444.354 4.891 0 40 IJAB CN(C(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1)c1ccccc1 13669730 XIDFQRNLEVKHER-UHFFFAOYSA-N 428.941 4.583 0 40 IJAB Cc1cc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2F)c(C)c1 15395511 OGSUWAYZNFWIKH-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB Cc1cccc(-c2nnc(S)n2CCC(=O)N[C@@H](C)c2ccc(Br)cc2)c1 17961473 OOEVIZYFMABITA-AWEZNQCLSA-N 445.386 4.572 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)c4ccccc34)sc2c1 18077018 JZYLPPSVRFDVKN-UHFFFAOYSA-N 446.937 4.524 0 40 IJAB COc1cccc(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)c1 19690434 LMWQOYTZLXQJBG-OAQYLSRUSA-N 436.943 4.849 0 40 IJAB CNC(=O)c1ccc(-c2cc(C)nc([C@@H]3CCCN3Cc3c(C)nn(C(C)C)c3C)c2)cn1 19690828 HBDLXFNNPKNHPM-VWLOTQADSA-N 446.599 4.543 0 40 IJAB COc1ccc(-c2cc(C)nc(C3CCN(C(=O)c4ccc5c(c4)ncn5C)CC3)c2)cc1 19691139 HURSEQZTZNQXKR-UHFFFAOYSA-N 440.547 4.972 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CCO[C@@H](c4c(C(=O)N(C)C)sc5ccccc45)C3)cc12 19697940 OZOBJMDGAPCURT-HXUWFJFHSA-N 447.560 4.607 0 40 IJAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC[C@H](C)C3)c2c1 20381744 DIWNAXYYNVVJGI-KRWDZBQOSA-N 440.565 4.711 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1 22276990 TVLFBACCBFFJLU-UHFFFAOYSA-N 441.380 4.510 0 40 IJAB Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)n(CC(C)C)c1C 23264650 ZSYXDSQGWNEIEI-GOSISDBHSA-N 426.542 4.812 0 40 IJAB COc1ccc(Cn2c(SCc3ccc(OC)c(F)c3)nc3ccccc3c2=O)cc1 23642699 YSQYIGZTOUDYLM-UHFFFAOYSA-N 436.508 4.893 0 40 IJAB S=C(Nc1ccccc1)N(C[C@H]1NCCc2ccccc21)C(=S)Nc1ccccc1 24717079 LUIPAYGZPOPPIA-JOCHJYFZSA-N 432.618 4.969 0 40 IJAB biogenic CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(C)cc2)sc2c1CC[C@@H](C)C2 32744886 DVPTYFOCWZISNE-HUUCEWRRSA-N 429.538 4.542 0 40 IJAB Cc1cc(-c2cc(C(=O)NC[C@H](C)CN3CCCC3)c3cnn(C(C)C)c3n2)c(C)s1 40152068 BCNFMALMLLCZHM-INIZCTEOSA-N 439.629 4.819 0 40 IJAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1ccc(CN2CCCCC2)cc1 44874852 SJCQXCJGRVGJCX-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB COC(=O)N(C)c1ccccc1C(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 58134880 NXMPEPZZQJSJKN-NRFANRHFSA-N 436.439 4.565 0 40 IJAB CC[C@H]1CCCCN1c1cc(SCC(=O)Nc2cccc(Br)c2)ncn1 67255865 UVEBUMQIYOGZPE-INIZCTEOSA-N 435.391 4.739 0 40 IJAB O=C(Nc1cccc(-c2ccc3ccccc3c2)n1)C1CCN(C(=O)N2CCCC2)CC1 72271965 GQLJWQAGMAQAMS-UHFFFAOYSA-N 428.536 4.768 0 40 IJAB O=C(Cc1cccc(Cl)c1)N1CCC2(CC1)C[C@@]1(CO2)Nc2ccccc2-n2cccc21 72327257 UVRYRJCLRDUUCQ-SANMLTNESA-N 447.966 4.776 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)CCOc3ccccc3C)n2)n1 72375614 BLTQNYONELDCSD-NRFANRHFSA-N 431.540 4.673 0 40 IJAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 101464443 CLLXHDYYNOMGRD-BMHXQBNDSA-N 442.298 4.567 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccc(Cl)cc1 102404952 UUHHEGJABMVQJV-CLROSIBMSA-N 445.924 4.625 0 40 IJAB CC(C)c1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220426527 KVFUIFZGWCFSEA-CYBMUJFWSA-N 429.369 4.910 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1Cl)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220683164 VUVPTBIGKGCAKG-HNNXBMFYSA-N 435.760 4.830 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222628901 MMEPXUXPWBTOKM-KRWDZBQOSA-N 433.017 4.905 0 40 IJAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)c(O)c(OC)c3)N21 222658149 UASQWRPMOHMDHC-CSMYWGQOSA-N 434.359 4.538 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222922772 TVBPCJVLPZQOAD-LJQANCHMSA-N 439.408 4.780 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223742848 ZZGMTOLKHAEMDB-LJQANCHMSA-N 442.987 4.975 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)Cc2cccc(C)c2)cc1C(=O)N1CCCCCC1 223893864 BAZCDIDUADQFNE-UHFFFAOYSA-N 446.638 4.554 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N[C@H](C)c3ccccc3)c2)cc1 224341191 FZXOPBNGPRTODH-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB CC1CCN(C(=O)c2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)CC1 224346206 XVFXHPPZCLUJPW-UHFFFAOYSA-N 441.380 4.691 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224348963 VJNKVPQYCSUPME-HXUWFJFHSA-N 436.980 4.656 0 40 IJAB CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 224552562 UKJUMLKDKMMMRF-UHFFFAOYSA-N 442.512 4.767 0 40 IJAB COc1cc(C(=O)Nc2cc(N3[C@@H](C)CCC[C@@H]3C)c(C)cc2N)cc(OC)c1OC 226331441 LNQPMHOSBCGKCK-HOTGVXAUSA-N 427.545 4.623 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257284222 PBUIUMSPLQAGCQ-IBGZPJMESA-N 438.499 4.507 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCCN3Cc3ccsc3)nn2c1C 257324218 WNSGIJNDCKZAGQ-QFIPXVFZSA-N 439.629 4.594 0 40 IJAB CCOc1cc(C(=S)N2CCN(C)CC2)cc(Cl)c1OCc1ccc(Cl)cc1 408571273 AVRLIEFLFXVKLB-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 408678160 GNRYSFRYELJSPQ-UHFFFAOYSA-N 438.549 4.972 0 40 IJAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 408702486 GXCBQASUKUMMBP-UHFFFAOYSA-N 438.549 4.902 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)cc1 408703894 VGAJMPSNGNRCGU-UHFFFAOYSA-N 448.516 4.764 0 40 IJAB O=C(NC1(c2nc(C3CCCC3)no2)CCOCC1)[C@@H](F)c1ccc(C(F)(F)F)cc1 585141852 GVCYHLQZBPSMFT-INIZCTEOSA-N 441.425 4.579 0 40 IJAB Cc1cc(-c2cc(C(=O)NCc3cccc(Cn4cccn4)c3)c3c(C)noc3n2)c(C)o1 617315797 FUOUOWOLRPXVKV-UHFFFAOYSA-N 441.491 4.583 0 40 IJAB COc1cc(Br)c([C@@H](C)NC(=O)c2cccc(Br)c2)cc1OC 668026 UBRQJRNYSGYVLV-SNVBAGLBSA-N 443.135 4.720 0 40 IJAB O=c1c([C@H](c2nnnn2C2CCCCC2)N2CCCCC2)coc2ccc(Cl)cc12 880771 FEZUZUHTWKQFEJ-HXUWFJFHSA-N 427.936 4.513 0 40 IJAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)c1 884153 DOUWMMHWJRVWAO-PMACEKPBSA-N 444.457 4.525 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 1359707 PRLDGCIKYQPSQZ-IBGZPJMESA-N 437.496 4.597 0 40 IJAB Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2cc(F)c(F)cc2Cl)n1 1391662 OUADNAYNVDLFHV-UHFFFAOYSA-N 437.851 4.682 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ccccc1 3356361 OVJMTQVEBNBZNT-GOSISDBHSA-N 428.945 4.508 0 40 IJAB CCCCCCOc1ccc(N2C(=O)C[C@@H](NCCc3ccc(Cl)cc3)C2=O)cc1 4553060 POOVOPHFEYQUJT-JOCHJYFZSA-N 428.960 4.763 0 40 IJAB CCc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(OC)c2)c2ccccc23)cc1 8594968 PWHMBDDBKAJKRG-SANMLTNESA-N 444.556 4.737 0 40 IJAB Cc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4c(C)ccc(C)c4[nH]3)s2)cc1 8598234 OYPFWOBPYHWCKG-UHFFFAOYSA-N 436.562 4.849 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1 8831607 WIBRVDBKIYBHTA-HNNXBMFYSA-N 443.638 4.687 0 40 IJAB O=C(CSc1nnc2n1CCCCC2)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9056190 SYPZJRRRXDVUCP-UHFFFAOYSA-N 444.564 4.588 0 40 IJAB CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 9111234 LEHDGEHPOHUFBQ-NVGWLYTESA-N 448.522 4.639 0 40 IJAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(Cc3ccccc3)n2-c2ccccc2)n1 9265226 ZLJDURIRMBWORL-INIZCTEOSA-N 435.578 4.742 0 40 IJAB Nn1c(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1C1CC1 9463097 YREVIYBLCQXUNS-INIZCTEOSA-N 434.352 4.648 0 40 IJAB COc1ccc(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)c(OC)c1 9509580 MWCLFZCUMYRTEI-UHFFFAOYSA-N 425.485 4.863 0 40 IJAB O=C(Nc1cc2c(cc1[C@H](O)c1ccccc1)OCCO2)c1cccc(Br)c1 9846181 MZWPSSSMGVIILG-OAQYLSRUSA-N 440.293 4.554 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cc2cc(Cl)ccc2o1 9952993 VMTJWDILSNMGJX-UHFFFAOYSA-N 438.867 4.969 0 40 IJAB Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3Cl)s2)c(C)c1 10022308 VVOSAXFDZICQEI-UHFFFAOYSA-N 448.957 4.981 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 10328512 VTWGZIKYJIDDKD-NSHDSACASA-N 435.760 4.748 0 40 IJAB CCCN(C(=O)c1cc(=O)c2cc(C)ccc2o1)[C@H](C)C(=O)Nc1cccc(Cl)c1 10806551 XFYCBUCTZSESKL-OAHLLOKOSA-N 426.900 4.634 0 40 IJAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1cc(C)cc(C)c1 11651578 PKOSNFFDKZCZSV-UHFFFAOYSA-N 434.492 4.590 0 40 IJAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1OC 12414885 KXMPICXQOBACDW-UHFFFAOYSA-N 431.535 4.710 0 40 IJAB O=C1C[C@@H](C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c2ccc(F)cc2N1 12779693 PZWRODQHEJZHGP-LLVKDONJSA-N 431.183 4.672 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N[C@H](C)c2ccc(F)cc2)cc1 12985772 VGRKKCOSBVLZPD-IAGOWNOFSA-N 435.499 4.764 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2ccoc2C)c1 13512353 LHUZXVKZFAVUEJ-UHFFFAOYSA-N 425.539 4.640 0 40 IJAB Cc1c(C)n(CCCN(C)C)c2ncn3nc(COc4ccc(C(C)(C)C)cc4)nc3c12 13629984 CBTLSEKDABAACJ-UHFFFAOYSA-N 434.588 4.524 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716180 MMOHCUANFLLYSG-GOSISDBHSA-N 428.476 4.506 0 40 IJAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 16610355 BHNHUFPORFLFDL-SNVBAGLBSA-N 441.336 4.996 0 40 IJAB COc1ccc(Cl)cc1CN(C(=O)Nc1ccccc1)c1nnc2n1CCCCC2 16769835 PRBGFGYPPWHARR-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CN=[S@](=O)(OCCCCCO[S@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 17062928 WVWZTMFOTWEAKM-ISILISOKSA-N 438.615 4.951 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3n2)cc1 17100839 JPIKVJTYAMFGJB-UHFFFAOYSA-N 436.899 4.879 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)COc3ccccc3C(C)C)C1)N2 19127944 GYTNHMDENWGSQE-YSIASYRMSA-N 446.542 4.623 0 40 IJAB Cc1cccc(C(=O)N2CCCC[C@H]2c2nc(O)c3c(n2)CN(C2CCCCC2)CC3)c1 19234415 PNYBYOVMVHVBMY-QHCPKHFHSA-N 434.584 4.549 0 40 IJAB COc1ccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4cccc(OC)c4)C[C@H]23)cc1 19557733 GCSHKFOZYZZBEF-ZONZVBGPSA-N 448.607 4.711 0 40 IJAB Cc1nnc2n1C[C@H](c1cccc(C(=O)Nc3ncc(Cc4ccccc4F)s3)c1)CC2 19698207 AXUMLPSVCDFNLQ-LJQANCHMSA-N 447.539 4.755 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccccn2)nc2c1CCCN2Cc1ccccc1 19706771 UEXISEOEFCRJRO-QHCPKHFHSA-N 427.552 4.500 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)Cc2ccccc2)nc2c1CCC(=O)N2CC1CCCCC1 19743141 VSSCNRIKMHQBBG-HSZRJFAPSA-N 446.595 4.551 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)ncc1C(=O)NCc1ccccc1 19766291 JSZHECSVDPHJOF-HSZRJFAPSA-N 439.563 4.576 0 40 IJAB Cc1cccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)n3c2nc2ccccc23)c1 19819444 TVCSSWQJMOZQNB-QFIPXVFZSA-N 446.457 4.740 0 40 IJAB CC[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc(C)cc1 20451495 HSZMTJPYXYBNSP-HSZRJFAPSA-N 436.577 4.842 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(Cc2cccs2)CC1 22919197 LLQHDRVKXVBOFY-DEOSSOPVSA-N 435.593 4.644 0 40 IJAB COc1ccc(OC)c(NC(=O)Nc2nn(Cc3ccc(C)cc3)cc2Br)c1 27917144 SKWCCRXZIXFQSM-UHFFFAOYSA-N 445.317 4.664 0 40 IJAB COc1ccccc1N(Cc1nc2n(n1)CCCCC2)C(=O)Nc1ccc(Cl)cc1 28527824 HKYDFYYOMZNEOM-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)NCc1ccc(-c2ccc(Cl)cc2)o1 29786914 PJXSXRVNAQGNAE-UHFFFAOYSA-N 426.925 4.745 0 40 IJAB CC(C)c1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3Cc1ccc(Cl)cc1)C(=O)N2C 32089784 NTERWJNXNZRPNQ-XMMPIXPASA-N 434.927 4.962 0 40 IJAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 32610410 UMZVDJQWMNWHIF-LSDHHAIUSA-N 440.327 4.673 0 40 IJAB O=C(CSc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 33000279 DWVGKCWXFJQNHW-UHFFFAOYSA-N 443.619 4.742 0 40 IJAB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N=C3O)cc2Cl)cc1 33716228 QZAOZUHOVMNOEZ-DHDCSXOGSA-N 425.940 4.745 0 40 IJAB COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1ccc(C(C)(C)C)cc1 35168406 SGSZHWIPXXVVDY-UHFFFAOYSA-N 442.515 4.893 0 40 IJAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)CCC3CCCC3)cc(=O)n2o1 35378628 MCPMARCVRKORGY-UHFFFAOYSA-N 429.904 4.737 0 40 IJAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(Cc4cccc(OC)c4)c3c2=O)cc1 35400638 IXAVVEMSGRTAIZ-UHFFFAOYSA-N 439.515 4.773 0 40 IJAB COc1ccc(C(C)=O)cc1COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 39481856 PYCJCGUCPJOKQS-QHCPKHFHSA-N 431.488 4.502 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2Oc2ccccc2)c1 48234920 IMTXGJXJCYOTTL-UHFFFAOYSA-N 428.485 4.557 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)cc1 59444132 IFILBQULJLNPGR-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB COc1cc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NCc2ccco2)cc(OC)c1 67293168 HAYLQWDMSDHBBP-RWEWTDSWSA-N 438.867 4.859 0 40 IJAB C[C@H]1CN(C(=O)c2c(F)cccc2F)c2ccccc2N1C(=O)c1c(F)cccc1F 72307991 VDTUAHHMIQCMEZ-ZDUSSCGKSA-N 428.385 4.939 0 40 IJAB COC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 77200044 XFUBVKVXYFFSBB-INIZCTEOSA-N 430.785 4.802 0 40 IJAB CCS[C@@H]1CCCC[C@@H]1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 79022002 MVCQEDMQWARRNW-GXTWGEPZSA-N 432.899 4.776 0 40 IJAB Cc1ccc(-c2ccc(=O)n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)n2)cc1C 85644378 HQDMQKVZTIKQQY-UHFFFAOYSA-N 426.398 4.644 0 40 IJAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccc(C)o5)cc34)co2)c1 96154358 VQHCMXFZYIFZAX-UHFFFAOYSA-N 429.432 4.990 0 40 IJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 219354086 HHNRQLQICJPXLL-JOCHJYFZSA-N 431.492 4.714 0 40 IJAB CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 219414309 SABXRAOTPJTQME-UHFFFAOYSA-N 444.988 4.712 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccccc1F)S(C)(=O)=O 220599000 NXMUREDVYPXZPD-HXUWFJFHSA-N 442.512 4.801 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1C 222861604 WTWVUMWXXNYEOD-GOSISDBHSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223326895 FZQLALNAQOXWOX-SFHVURJKSA-N 427.759 4.743 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223369783 JICXBBDJJFJOPA-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 223402095 HZYCVSVMCQDBHI-HXUWFJFHSA-N 434.939 4.580 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 223753589 POUYNAQIDBGEGD-BJKOFHAPSA-N 441.560 4.512 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223812778 GQPUMXSAOVSGTH-LJQANCHMSA-N 442.600 4.843 0 40 IJAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1cnc(Br)cn1 223978120 ZMVNJVHXQGRKMG-UHFFFAOYSA-N 425.783 4.691 0 40 IJAB CCc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224229094 JSXBSUPRYDOMDO-UHFFFAOYSA-N 428.941 4.980 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 224810135 CLIXDXJDUFJDBW-GOSISDBHSA-N 433.017 4.825 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1Br 224943894 UVLAWRHIIZNWBI-MOPGFXCFSA-N 427.371 4.668 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 225126258 FYVXYKDYKSWFRV-GOSISDBHSA-N 428.960 4.585 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1OC 225176064 KQGDUHWZOCKSRM-YADHBBJMSA-N 436.537 4.517 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 225243071 RYNAZQUQZNLLRK-RTBURBONSA-N 430.589 4.699 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 225670524 KYTBKQVTDWIQBF-INIZCTEOSA-N 437.367 4.562 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc(-c3ccccc3Cl)no2)CC1 225811494 QZFADKPIEQTCJD-UHFFFAOYSA-N 445.350 4.633 0 40 IJAB C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2cccnc2)n1 225940803 MJRRRQMVSLESOP-QGZVFWFLSA-N 434.569 4.529 0 40 IJAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccccc1)CN(C(=O)Cc1cccc(Cl)c1)CCO2 257200099 ABZCOIZUGOAWSC-HVCNVCAESA-N 427.972 4.914 0 40 IJAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(C(C)C)no1 257321225 WARBWXFMKUGBHC-VKIQVIDCSA-N 449.595 4.803 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1ccc(Cl)c(Cl)c1 408667899 SARLPFCDTPUZCV-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)c1 408969202 JCAHDNQWNPHVAO-UHFFFAOYSA-N 444.531 4.765 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(CSCc3ccc(C)cc3)n2C)cc1 409363626 UZOVJRBDCXXSRT-UHFFFAOYSA-N 426.611 4.850 0 40 IJAB CCCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1sc2ccccc2c1Cl 1666108453 IAFTWSGRFKMKNJ-AWEZNQCLSA-N 437.970 4.795 0 40 IJAB COc1ccc(-n2c(SCC(=O)O)nnc2-c2sc3ccccc3c2Cl)cc1 703933 YFIPIQGYNDLIOB-UHFFFAOYSA-N 431.926 4.988 0 40 IJAB Cc1cc2cc(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C 878965 XEWORGVZSFDUTC-WMZHIEFXSA-N 449.620 4.762 0 40 IJAB CCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1cc2ccccc2cc1O 896748 CZJVMUCYDJRIRO-UHFFFAOYSA-N 428.517 4.958 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 2704089 MDKIKCFVLXVVIW-QHCPKHFHSA-N 443.430 4.715 0 40 IJAB COC(=O)c1ccc(CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 3376528 GYPMUCHWKGEILY-AWEZNQCLSA-N 430.961 4.622 0 40 IJAB Cc1ccc(NC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1 3398661 XTZWQVBFMBELHZ-UHFFFAOYSA-N 427.456 4.872 0 40 IJAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C)c4ccccc4)c3n2)c1 8400461 LMZDWUSQIGTRRJ-CQSZACIVSA-N 440.425 4.915 0 40 IJAB Cc1cccc(C)c1N1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCCCCC2)CC1=O 8710292 RUDYBEAVSGOTBV-NRFANRHFSA-N 444.579 4.576 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCOCC4)c(C)c3cc2c1-c1ccccc1 8752005 ICXNZUHSCFGSTH-UHFFFAOYSA-N 431.488 4.533 0 40 IJAB Cc1cccc(Nc2nnc(SCC(=O)Nc3nnc(-c4ccccc4)o3)s2)c1C 8825864 WJKOOBGNOQERSO-UHFFFAOYSA-N 438.538 4.679 0 40 IJAB CC(=O)c1sc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)nc1-c1ccccc1 9056276 LSIZRRYGDZVHJM-UHFFFAOYSA-N 432.505 4.556 0 40 IJAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(-c4cccnc4)n3C3CC3)sc2c1 9218192 PGYOFLABXOJEKG-UHFFFAOYSA-N 436.566 4.632 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1 9466228 POBAPGRJLBLXEX-DEOSSOPVSA-N 436.508 4.769 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](Nc1cccc(C(=O)NC2CC2)c1)c1ccccc1 9717013 NKSZHFZTLHEFPI-XMMPIXPASA-N 429.520 4.769 0 40 IJAB Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1Cl 9762060 XWBLPFJZIPZYRS-UHFFFAOYSA-N 449.317 4.950 0 40 IJAB Cn1cccc1[C@H]1CCCN1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9834346 TUOYOQQMMMRICH-YADHBBJMSA-N 436.943 4.786 0 40 IJAB O=C(COc1cccc(Br)c1)Nc1c(-c2ccc(F)cc2)nc2sccn12 9865383 WTMWMNLANFISGL-UHFFFAOYSA-N 446.301 4.982 0 40 IJAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CCSc1cc(Cl)ccc1Cl 9868876 VWLSFINFOQMBGH-GOSISDBHSA-N 427.378 4.931 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1cccc(Cl)c1 10220783 YYEXIBMHXQWXNZ-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)O[C@@H](C)C(=O)c3ccc(F)cc3)s2)cc1OC 10694595 FBPOBLTWKKRHLJ-ZDUSSCGKSA-N 429.469 4.703 0 40 IJAB CN(C(=O)Cc1ccccc1F)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12237261 CXPWOXFKUSXYLP-UHFFFAOYSA-N 449.551 4.844 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(O)cc2)NC(=S)N1c1ccc(F)cc1 12554028 ZTNRIMCZPFXIJC-QFIPXVFZSA-N 433.508 4.880 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1csnn1 12638291 KTMONWKBKMKMSS-QGZVFWFLSA-N 449.001 4.551 0 40 IJAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1nc(C(C)(C)C)no1 12755630 AUPOKJCETIYTJJ-HNNXBMFYSA-N 444.580 4.926 0 40 IJAB C[C@H](NC(=O)CCC(=O)c1ccc(I)cc1)c1cccc(Cl)c1 12787743 LQBFFVFIGZOQEA-LBPRGKRZSA-N 441.696 4.785 0 40 IJAB COCCCn1c(-c2ccc(Cl)cc2)nn(CN2CCc3sccc3C2)c1=S 12869280 FASNTGODCPQMFG-UHFFFAOYSA-N 435.018 4.848 0 40 IJAB CC[C@H](C(=O)Nc1c(Cl)cccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714996 BTNDZWNMAJSYHO-OAHLLOKOSA-N 435.760 4.830 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c(C)c1 13879470 AUVSVIWZNPETRW-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc2ccccc2c1 14270910 XEGUBDUHKLUENQ-UHFFFAOYSA-N 441.491 4.840 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1ccc(Cl)cc1 16740756 UOCMWPVFOHKMJM-SFHVURJKSA-N 441.944 4.590 0 40 IJAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2ccc(F)cc2Cl)cc1OC 18253220 XOZRXJWJDVLKDK-UHFFFAOYSA-N 433.819 4.699 0 40 IJAB Cc1ccc2scc(CC(=O)N3C[C@@H](c4ccccc4F)[C@@]4(CCCC(=O)N4)C3)c2c1 19220665 ONDYOFAHLMSGPL-NBGIEHNGSA-N 436.552 4.556 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2OC)C1 19529045 YXTSMRIALMZLPG-NDEPHWFRSA-N 442.559 4.573 0 40 IJAB COc1cccc(Cc2ccc([C@H]3CCCN(C(=O)c4cn5ccc(C)cc5n4)C3)nc2)c1 19690348 LDOURCSSBSHYEB-QFIPXVFZSA-N 440.547 4.657 0 40 IJAB Cc1[nH]c2ccc(C(=O)N3CC[C@@H](c4c(C(N)=O)sc5ncccc45)C3)cc2c1C(C)C 19702430 BACOGMOLFLPKPE-MRXNPFEDSA-N 446.576 4.938 0 40 IJAB O=C([C@@H]1CC12CCC2)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1 19745051 YHUJKXLKSSJZLU-IBGZPJMESA-N 433.531 4.605 0 40 IJAB O=C(NCCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 19933554 OAIKAOLEVVYXPI-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB CC(C)Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1 20468837 UOISFZNLUIBWGF-UHFFFAOYSA-N 431.580 4.552 0 40 IJAB CCCCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)c1 20672457 UTKPPUSSKCDWME-QHCPKHFHSA-N 435.524 4.694 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)c(F)c2)cc1C 21353758 BGTRTYREYQFUFZ-UHFFFAOYSA-N 432.542 4.890 0 40 IJAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1 21786058 ITLQMIASOVDURB-MRXNPFEDSA-N 445.566 4.609 0 40 IJAB O=c1c2nc(N3CCCCC3)sc2c(-c2ccco2)nn1Cc1ccccc1Cl 23109133 NMKZDSVOQPZFMU-UHFFFAOYSA-N 426.929 4.805 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)cc1F 26090024 QAJYSXWRXDSSCU-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc21 28206598 VNNHZGXZWPBFRQ-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1nc(C(C)C)no1 29139162 OCTFLUAANQUTFK-UHFFFAOYSA-N 432.600 4.999 0 40 IJAB CCCCc1noc(CSc2nc3ccccc3c(=O)n2-c2cc(C)ccc2OC)n1 29491498 URZIONDGPFJNQV-UHFFFAOYSA-N 436.537 4.721 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)N(C)C3CCCCC3)cc2)S(C)(=O)=O)cc1C 30866027 HIXJBGAGEPGPBA-UHFFFAOYSA-N 428.598 4.674 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)[C@@H]1CCc2ccccc21 30979714 HJPZMGZLXIMKTA-HXUWFJFHSA-N 441.453 4.837 0 40 IJAB CCCOc1c(Cl)cc(C(=O)NCCc2nc3ccccc3nc2C)cc1OCC 32824306 CZFKLWIBHJOVJN-UHFFFAOYSA-N 427.932 4.752 0 40 IJAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 32907901 BWPNKUHSLCOVFM-QGZVFWFLSA-N 432.480 4.584 0 40 IJAB Fc1cc(CCNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c2c(c1)COCO2 32916253 BGBIRFFPDFGKME-UHFFFAOYSA-N 448.523 4.902 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)c1 36611661 RWWVOFNNXJUFFF-INIZCTEOSA-N 430.508 4.546 0 40 IJAB COc1cccc(/C=C/C(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)c1OC(F)F 36710197 ULYUIKIUFUNWOP-SXSDINLZSA-N 447.507 4.797 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3cccc(F)c3)ccc21 39976047 NETIZRMZCHKLQH-UHFFFAOYSA-N 446.511 4.660 0 40 IJAB O=C(CCCNC(=O)c1ccsc1)Nc1ccccc1N1CCc2sccc2C1 40134164 ZLZZAZKHNQECHK-UHFFFAOYSA-N 425.579 4.521 0 40 IJAB C[C@H](Nc1ccc2c(c1)OCO2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 57713344 IDTRETYEYJRGPY-IFXJQAMLSA-N 437.883 4.840 0 40 IJAB O=C(NC[C@H]1CCCN1c1nc2ccccc2o1)c1cc(Br)ccc1Cl 206774330 PAGBDHLTALZXJM-CYBMUJFWSA-N 434.721 4.643 0 40 IJAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)c(Br)c1 218871729 VJACGBYMFFKQEU-UHFFFAOYSA-N 445.357 4.826 0 40 IJAB CCc1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 220376232 TTXCSKLERAMOID-LBPRGKRZSA-N 448.894 4.714 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 222900871 WICJKVMXWKFYDS-QHCPKHFHSA-N 426.626 4.603 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSc2ccc(Cl)cc2)cc1 223769470 GDZOTCKFJAXFHW-QNGOZBTKSA-N 440.952 4.921 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224265385 RANRPOQCEBQOSV-LJQANCHMSA-N 430.976 4.525 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NCCC3=CCCCC3)ccc2C)cc1 224308367 FGOCPIAZGAOWDW-UHFFFAOYSA-N 426.582 4.749 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224380895 KAAWLFLODJMPPP-OAQYLSRUSA-N 434.939 4.582 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)c(OC)c1 224794878 KDSCJMNIGDKZGM-MOPGFXCFSA-N 431.970 4.991 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 225134063 BPSQAXOTQQKPRI-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB O=C(Nc1ccc(OCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 225550733 QGYXQFHGLBTXMO-UHFFFAOYSA-N 442.987 4.892 0 40 IJAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 225571923 QCUAVKGPAZFYFP-MRXNPFEDSA-N 430.936 4.848 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 225657913 JBPRHAIBTNZNHI-INIZCTEOSA-N 437.367 4.562 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 225667171 KWGBKZANZIENQI-YCRPNKLZSA-N 436.930 4.883 0 40 IJAB COc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225667246 YJWMGDHVWLSBHD-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 225693349 BWHVOIQDZKYIPH-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2ccc(OC(C)C)cc2)c1 257238284 HKHQTOIRIAGUOE-UHFFFAOYSA-N 433.504 4.876 0 40 IJAB Cc1ccc(C(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)cn1 257288322 PTTAFNVYKSCERM-JTAQYXEDSA-N 445.485 4.814 0 40 IJAB O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 261828153 BDVFQIOWTQUFQE-LAOBSVPGSA-N 426.491 4.734 0 40 IJAB O=C(CCc1c(Cl)cccc1Cl)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 390829737 GFAFSWINMDKRIC-UHFFFAOYSA-N 440.392 4.532 0 40 IJAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)cc1 408528750 HBILNIZEVYRUNY-ZHZULCJRSA-N 438.574 4.805 0 40 IJAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(F)cc1F 408594496 HLUJORFYJYQZPM-UHFFFAOYSA-N 440.475 4.556 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2cccc(OC)c2o1 409344674 IAELCRDWXRFXMB-UHFFFAOYSA-N 426.473 4.590 0 40 IJAB CC[C@@H](c1ccncc1)N(C)C(=O)[C@H]1CC[C@H](C(=O)N(C)[C@@H](CC)c2ccncc2)CC1 540869905 WCPRMSUOOLXJJM-ZJZGAYNASA-N 436.600 4.802 0 40 IJAB C[C@H](C(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(-c2ccccc2)c(F)c1 1889103557 SITNUWBOVRHZQP-FPOVZHCZSA-N 430.523 4.761 0 40 IJAB Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c12 926321 VMSIEAGRMSYDEL-UHFFFAOYSA-N 448.596 4.592 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2Sc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1 932068 ZJPAGPGJGYSEAV-INIZCTEOSA-N 442.548 4.797 0 40 IJAB CCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccc(OC)c(OC)c1 2722436 VAUFBZFZWSXHAS-UHFFFAOYSA-N 429.561 4.572 0 40 IJAB COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(Cl)cc2)cc1 2952836 UGOIZOKQOWYNMJ-COOPMVRXSA-N 449.894 4.775 0 40 IJAB O=C(Nc1nc2c(s1)CCCC2)C1CCC(C(=O)Nc2nc3c(s2)CCCC3)CC1 3258700 BEUYOBQVYUPRCO-UHFFFAOYSA-N 444.626 4.741 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCCCC3)n2Cc2ccco2)cc1 3444030 OELJYWZXNBKOTQ-UHFFFAOYSA-N 438.597 4.989 0 40 IJAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccccc4Cl)OC3=O)cc2)cc1 8407750 VOLNLCCSAFLEJE-STZFKDTASA-N 433.847 4.912 0 40 IJAB Cc1ccccc1-n1cnnc1S[C@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O 9126237 NBOKOLCBGWGEPV-IBGZPJMESA-N 440.956 4.543 0 40 IJAB O=c1/c(=C\c2ccccc2OCc2ccccc2)sc2nnc(-c3ccc(Cl)cc3)n12 9189123 GJPQAAPKGNSRCD-KGENOOAVSA-N 445.931 4.598 0 40 IJAB COc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)c1 9242940 FNPHXLHNNFJODT-VWLOTQADSA-N 425.488 4.579 0 40 IJAB O=C(/C=C/c1ccc2ccccc2n1)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F 9464869 BXZPOYIQWINIRN-JXMROGBWSA-N 449.356 4.877 0 40 IJAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccco3)cc2Cl)CC1 9668719 MITXCEURRTWGFX-PKNBQFBNSA-N 449.938 4.856 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1c(NCc2ccccc2)nc2ccccc21 9670550 QZMJRGOKTICWSR-UHFFFAOYSA-N 430.508 4.653 0 40 IJAB O=C(COc1ccc(Br)cc1Br)N1CCC[C@H]1c1ccccc1 9956807 ZGFLPKKJCJEJJC-INIZCTEOSA-N 439.147 4.954 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 12549583 YNBRZMKZDSKCPZ-CQSZACIVSA-N 448.748 4.853 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2nc3c(s2)CCCC3)[C@H]1c1ccc(OC)cc1 12691056 JYPQBPJZLVTEED-XMSQKQJNSA-N 441.597 4.749 0 40 IJAB O=C(Nc1cccc(Br)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12817495 QXAFMFCPWWJGCX-UHFFFAOYSA-N 426.314 4.528 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccc(C)cc1 12868615 GTHYUJWZZBQSOY-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N(C)Cc3ccsc3)nc3ccccc3c2=O)c1 12996867 ISPFWXPFPVNCOR-UHFFFAOYSA-N 449.601 4.815 0 40 IJAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NCCCN2CCCCC2)cc1 13003958 CCQDIMLZQGAODX-UHFFFAOYSA-N 437.559 4.907 0 40 IJAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(F)c2)c1 13025857 TZQFETDRLAMTGE-QHCPKHFHSA-N 436.483 4.874 0 40 IJAB CC[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714999 BTNDZWNMAJSYHO-HNNXBMFYSA-N 435.760 4.830 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)CC2CCCC2)CC1 19700131 SYEGSJIPCGDXQL-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 20040165 PJARYEMKQBGEER-SFHVURJKSA-N 438.549 4.686 0 40 IJAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccccc1Cl 20554789 MXWXSZIIVMAZOA-UHFFFAOYSA-N 428.945 4.588 0 40 IJAB Cc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)CC1 22231122 RNRQWECPMALKSA-UHFFFAOYSA-N 444.510 4.604 0 40 IJAB Cc1ccc(CN(C)C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 22513227 UHDPUWFMXQIZPI-UHFFFAOYSA-N 443.396 4.507 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccc(Cl)cc1 22749875 NOWMYNIXDUKPNV-QHCPKHFHSA-N 441.922 4.932 0 40 IJAB COc1ccc(-c2nc(CSCc3cccc(S(=O)(=O)N(C)C)c3)cs2)cc1 31413396 IZOOXTHNPYYKCI-UHFFFAOYSA-N 434.608 4.502 0 40 IJAB Cc1cc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)n(-c2ccccc2)n1 45335633 PYTLIQSUAUGONN-UHFFFAOYSA-N 429.451 4.568 0 40 IJAB C[C@H]1CN(c2ccc(NC(=O)N3CCC(c4ccc(O)cc4)CC3)cc2F)C[C@@H](C)O1 65515522 AMWRHPUUTHJYOC-CALCHBBNSA-N 427.520 4.556 0 40 IJAB O=C(CCCOc1cccc2ccccc12)NCc1cccc(NC(=O)c2ccncc2)c1 69925763 WNYDSUKFJMDUKQ-UHFFFAOYSA-N 439.515 4.963 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CCC(=O)NC1CCCCC1)CC2 72305738 SMKFBDXXQWWICK-XMMPIXPASA-N 428.598 4.552 0 40 IJAB COC(=O)C[C@H](c1cccc(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96113755 ILVAZCFSLFMKQV-HXUWFJFHSA-N 446.455 4.575 0 40 IJAB biogenic COC(=O)C[C@@H](c1ccc(C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96114202 MMMDMGIDPUTDKC-FQEVSTJZSA-N 430.456 4.875 0 40 IJAB biogenic COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(Cl)cc2)cc1 96335930 ROYPCJGGUNVCCY-NFBKMPQASA-N 447.874 4.987 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 107915639 NSUTZRSZICLABR-UZTOHYMASA-N 437.543 4.851 0 40 IJAB O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCS[C@@H](c2ccccc2Cl)CC1 206994931 MCAYTSVSYHPAFL-OAQYLSRUSA-N 441.940 4.779 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccccc3C)c2c1 215700497 JPVRQUQTSWZRII-OYKKKHCWSA-N 425.488 4.895 0 40 IJAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222916098 UUJNWSCOIOMHSZ-GOSISDBHSA-N 438.930 4.755 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 222969808 NEXQYBIFXGEFMZ-FQEVSTJZSA-N 436.980 4.574 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223130716 JDMIAWGVKXUCTQ-HXUWFJFHSA-N 438.612 4.737 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 223509091 DNQNGICLNIBPQS-SFHVURJKSA-N 430.976 4.615 0 40 IJAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1ccc(N2CCCCC2)nc1 224022464 SXWIPQDVGSKBMR-UHFFFAOYSA-N 445.032 4.760 0 40 IJAB Cc1cc(C(=O)N(C)Cc2ccc(Cl)cc2)ccc1N(C)S(=O)(=O)c1ccccc1 224201966 KJTUNOXUFFXKCY-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCN(c1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224365071 DEVKEZBRYQVAJH-FQEVSTJZSA-N 436.577 4.653 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224367258 FFKYDSTVQKUZNB-JOCHJYFZSA-N 428.573 4.784 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3cccs3)c(Cl)c2)cc1 224499468 KWZGOASLPPKACM-UHFFFAOYSA-N 448.997 4.807 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224973908 VNCYJCBONGHUDM-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 225192359 LQTCDJONJGIAGQ-IBGZPJMESA-N 430.589 4.783 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225210503 ILFIPYXMFLUZFK-JKSUJKDBSA-N 436.980 4.903 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 225231871 ZUFCZIYOFVLLLG-UXHICEINSA-N 428.548 4.625 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 225371474 BYTXPKQPNPYFHL-VQTJNVASSA-N 440.584 4.529 0 40 IJAB COc1cc(C)c(C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C(C)C 225669995 LYMPPVINBGXSFQ-UHFFFAOYSA-N 444.329 4.870 0 40 IJAB CCCc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3ccc(F)cc3)O2)c1 257339032 YZXAQRJUXYRXMN-ARNLJNQMSA-N 443.515 4.729 0 40 IJAB c1cnc(Oc2cccc(CN3CCOC[C@@H](Cc4ccc5ncccc5c4)C3)c2)nc1 257339035 YZXRILIUYILXCQ-QFIPXVFZSA-N 426.520 4.508 0 40 IJAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1 408593867 NTESLCKWHIRFMV-UHFFFAOYSA-N 437.949 4.557 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)c1 409329693 HAFJCGPVDCHTMF-UHFFFAOYSA-N 428.901 4.621 0 40 IJAB Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@H](c5ccccc5)[C@H]5CCC[C@H]54)c3)cc21 521086489 RYQBEUAQQCDSMZ-DNVJHFABSA-N 438.531 4.749 0 40 IJAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(C)cc1 917415 BIBZPLZVKFHFTG-UHFFFAOYSA-N 449.502 4.968 0 40 IJAB CCc1ccc2c(c1)cc(CN(C(=S)NC1CCCCC1)C1CCCC1)c1nnnn12 1346586 CKVZRZLRIJMENP-UHFFFAOYSA-N 436.629 4.792 0 40 IJAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@H](C)C2 1904714 UNMZWQQGPOMLGT-ZHZWZMEUSA-N 429.538 4.719 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccc1OC 2447612 ARSZGJNYEVWVAX-UHFFFAOYSA-N 446.960 4.675 0 40 IJAB COCCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nc2ccccc2c1=O 2619530 CMFMPODNOCAMDP-UHFFFAOYSA-N 438.578 4.844 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455735 MRUUWSYWSAJZEA-HOTGVXAUSA-N 433.501 4.869 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 8812525 DAMSPFLFWAVHNX-UHFFFAOYSA-N 439.537 4.942 0 40 IJAB Cc1cccc2cc([C@@H]3CC(c4cccs4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 8830049 FOANBJOTFCVPGN-INIZCTEOSA-N 427.913 4.801 0 40 IJAB COc1cccc(N(C(=O)c2ccc(S(C)(=O)=O)cc2)c2nc3ccccc3s2)c1 8878933 ZEKIXIMIWAWMPV-UHFFFAOYSA-N 438.530 4.687 0 40 IJAB COc1ccc(-c2noc(CN(C)C(=O)CC(c3ccccc3)c3ccccc3)n2)cc1 8995247 CCUNUARHKVTYRH-UHFFFAOYSA-N 427.504 4.926 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 9133915 KEMYNGLTFVGWIK-MFKMUULPSA-N 427.839 4.906 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)s1 9174246 TXQVKKTTYKVANU-UHFFFAOYSA-N 436.599 4.655 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)cc1C 9189604 FOUOTXZPRCJRTP-FQEVSTJZSA-N 433.581 4.921 0 40 IJAB biogenic Cc1ccccc1-n1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O 9283217 VWVKLLGINABUHQ-UHFFFAOYSA-N 433.577 4.793 0 40 IJAB COc1ccc(-c2nc(NC(=O)C3=NN(c4cccc(C)c4)C(=O)CC3)sc2C)cc1 9492047 UNZNKEUXVZGEBM-UHFFFAOYSA-N 434.521 4.557 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 9592445 PFWQLIUKMFAEDS-QFIPXVFZSA-N 427.529 4.661 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)[C@H]1COc2ccccc2O1 9642126 GQOAHWTZIKARHW-HSZRJFAPSA-N 439.533 4.524 0 40 IJAB O=C(NC1CCCCCC1)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 9661628 BHQCUSCUHVCHPA-UHFFFAOYSA-N 440.547 4.640 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2cccc(C)c2)cc1 9665587 ZGHZLWDLVUIRNI-UHFFFAOYSA-N 449.536 4.669 0 40 IJAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1 9832363 JZJKCEYZJCOMKS-UHFFFAOYSA-N 443.594 4.847 0 40 IJAB O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 12391948 YBQHSCWTXAOCFP-KRWDZBQOSA-N 430.335 4.643 0 40 IJAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)NCc1ccc(OC(F)(F)F)cc1 12865483 KDMHPJQUBQAGDT-UHFFFAOYSA-N 431.414 4.519 0 40 IJAB Cc1nc(NC(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(Cl)cc1Cl 12888910 ZDOCRODPTKYSQA-UHFFFAOYSA-N 431.703 4.690 0 40 IJAB C[C@H]1CCc2c(sc3ncn(Cc4csc(COc5ccc(F)cc5)n4)c(=O)c23)C1 12978176 ZPSKWQRJPKTFOX-ZDUSSCGKSA-N 441.553 4.806 0 40 IJAB COc1ccc(CCC(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc1OC 12981059 ZYFARVJCXUNMRT-UHFFFAOYSA-N 434.540 4.650 0 40 IJAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(F)cc1 13114392 YTYDCMGXYHOHSM-KRWDZBQOSA-N 431.533 4.584 0 40 IJAB CC(C)(C)c1ccc(C(=O)O[C@@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)cc1 13131798 CRXUTYKGPPFVNY-BJKOFHAPSA-N 449.572 4.785 0 40 IJAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1 13502242 AEMCHXYZDAVXLG-DEOSSOPVSA-N 447.535 4.516 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCc2sccc2[C@H]1c1cccs1 14128868 LHMYYJFSYNVLRK-FQEVSTJZSA-N 444.965 4.935 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)c1 14154223 YKAQOIUVJXTBNR-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 15796507 CNTMEWOFUMEWDV-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB COc1ccc(C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1OC 16959640 MNBFBFOEBIMCPN-UHFFFAOYSA-N 436.455 4.819 0 40 IJAB Fc1ccc(-c2cnc3c(c2)[C@@H](NCC2CC2)n2nc(-c4ccncc4)nc2S3)cc1 19336732 JZLATRPXUNVOGN-NRFANRHFSA-N 430.512 4.552 0 40 IJAB Cc1cc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1O 19370008 RNWIXHXHMGKHGF-UHFFFAOYSA-N 440.543 4.714 0 40 IJAB biogenic CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cccc(F)c2)C1 19591186 KFNMNQTZJRIMMW-HHHXNRCGSA-N 430.523 4.704 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)Cc3ccc4c(c3)OCCO4)c2)cc1 19690692 IVHRFVLWNDZRNI-XMMPIXPASA-N 444.531 4.743 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC[C@H](c2ncc(C(=O)NCc3ccccc3)c(C)n2)C1 19763520 UUVVAGFSTLWDDU-JYACYGOOSA-N 440.591 4.998 0 40 IJAB COc1ccc(Br)c(C(=O)O[C@@H](C)C(=O)Nc2cccc3ccccc23)c1 21141233 OIZQYMPQOAGEKB-ZDUSSCGKSA-N 428.282 4.795 0 40 IJAB O=C(Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 21221489 QMTUMABXZKREDA-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB CCCCn1nnnc1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 22109543 CCMJOSUAVBBPPE-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB COc1ccccc1CC(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1C 24768006 BVUOOCWOAVUMCF-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 26780683 CBPUGUZUVRCAPA-MSYGRNIXSA-N 442.566 4.666 0 40 IJAB Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccn(COc2ccccc2)n1 28231412 AQWSTYAVBHQLRT-UHFFFAOYSA-N 435.915 4.687 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)cc2F)c1[C@@H]1C(=O)Nc2c(Cl)cccc21 32087776 JEBIODZDDCTLLF-QGZVFWFLSA-N 428.847 4.662 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1[C@H](C)Oc1ccccc1 32604333 JSUBMMUVFUHLDU-AWEZNQCLSA-N 446.960 4.831 0 40 IJAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2cc(C)sc2C)cs1 32858218 UCEFZJUENQHHLH-LJQANCHMSA-N 438.578 4.656 0 40 IJAB CCc1ccccc1NC(=O)COC(=O)CSc1nnc(-c2ccc3ccccc3c2)o1 36391408 LUOQOVNCWVNGCO-UHFFFAOYSA-N 447.516 4.726 0 40 IJAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 38831448 AVWFQCKIFBILCM-UHFFFAOYSA-N 443.994 4.603 0 40 IJAB COc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)C23CCCC3)cc1 49546406 PYIZVCNWBVFDNY-DEOSSOPVSA-N 432.564 4.806 0 40 IJAB c1ccc(COc2ccc(-c3noc(CN4CCN(C5CCCCC5)CC4)n3)cc2)cc1 57427797 MHFHOAMMHJRVPY-UHFFFAOYSA-N 432.568 4.766 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487766 HYRWHCUMUBNCRS-UHFFFAOYSA-N 436.002 4.841 0 40 IJAB O=C(Cc1cccnc1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72357918 WFLVJINEMCGABL-QFIPXVFZSA-N 425.454 4.992 0 40 IJAB COc1ccc(CCC(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(F)cc2)cc1 72376995 AZPPFFSKQUZSGX-JOCHJYFZSA-N 434.515 4.560 0 40 IJAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@H]3C2=O)cc1 100031930 QEDNTYPEHCZCCK-VPBXCIAMSA-N 437.495 4.716 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cccc(C)c2C)cc1 113937942 NNBUQRXITLTIKO-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220723996 SMNDFBGHDQZWOY-YLJYHZDGSA-N 437.005 4.687 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 222643893 BYUZYMRMKYEOEB-QHCPKHFHSA-N 428.548 4.660 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 223137928 NBDFUICOXZPDHY-RTBURBONSA-N 442.575 4.834 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223281612 BUXOGMAZZFZZDK-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223499745 JBOIAWMKEOTDOL-OAQYLSRUSA-N 433.017 4.808 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 223884379 GJSISXGFHRTJFK-DNQXCXABSA-N 440.576 4.510 0 40 IJAB Cc1nc(NC(=S)NCc2ccc(F)cc2)c(Br)cc1Br 223945987 KCZSGZKIHZGDAC-UHFFFAOYSA-N 433.144 4.541 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 224516021 VRYRQVREHZPDNT-LJQANCHMSA-N 425.331 4.619 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 224517761 NJPODEYWWVAIGH-OAQYLSRUSA-N 449.016 4.525 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 224905755 PNJPYPQGUCCZHJ-QHCPKHFHSA-N 445.003 4.861 0 40 IJAB COc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224931699 IXPPBOADTAPBAL-IBGZPJMESA-N 440.609 4.654 0 40 IJAB C[C@H](CNc1ncc(C(=O)O)c(CCc2ccc(F)cc2)n1)Oc1ccccc1Cl 257206984 BFSIXCKATCLCMZ-CQSZACIVSA-N 429.879 4.632 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)N[C@H](C)CN4CCCC4)CCOCC3)c2)c1 257295142 QXEGKTAQOAVIHX-HSZRJFAPSA-N 434.624 4.910 0 40 IJAB Cc1nc2ccc(Cl)cn2c1C(=O)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257314460 UXCATAMBOVDKNJ-IBGZPJMESA-N 438.890 4.991 0 40 IJAB O=C1O[C@]2(CCN(C(=O)C(c3ccccc3)c3ccccc3)C2)CN1Cc1ccc(F)cc1 257335499 YKKLOXAJEQLVQX-MHZLTWQESA-N 444.506 4.581 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O 408628650 ZLQLRRSUFHWDAL-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB COc1ccccc1C1=N/C(=C/c2ccncc2)C(=O)N1c1ccc(Br)cc1 408842916 LVUDJULZVPMJMZ-XMHGGMMESA-N 434.293 4.687 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2c(C)cccc2C)N[C@H]1c1ccccc1 408988073 GUJMBKAPIXHXSN-QFIPXVFZSA-N 437.565 4.513 0 40 IJAB O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1 409195459 UTWFBSWLVKILCZ-WOJGMQOQSA-N 447.830 4.632 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409224347 KYXBGVYWOJPFSK-RQZCQDPDSA-N 434.876 4.553 0 40 IJAB O=C(CSc1nc2ccccc2nc1N1CCOCC1)c1ccc(Cl)cc1Cl 1554502544 JMRBRPPLJHFOAO-UHFFFAOYSA-N 434.348 4.748 0 40 IJAB Cc1ccc(F)cc1NC(=O)CN1CCC[C@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912058 DZERIMHYFIZHJZ-XMMPIXPASA-N 448.966 4.639 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1OC 1362475 UXSUFFXRYQFBCE-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC 1799593 PFNULZLFAQDYGB-ACCUITESSA-N 442.581 4.955 0 40 IJAB CCC(CC)COC(=O)c1c(N)n(Cc2ccccc2OC)c2nc3ccccc3nc12 2368553 YAGICGYWYYUSGY-UHFFFAOYSA-N 432.524 4.817 0 40 IJAB O=C(Nc1cccc(I)c1)c1ncc(Cl)c(Cl)c1Cl 2636030 NMBRTLJETWZOBZ-UHFFFAOYSA-N 427.456 4.899 0 40 IJAB CCCN(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1cccc(C(F)(F)F)c1 2652425 MHLQBOYQBYGCRQ-UHFFFAOYSA-N 442.503 4.670 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C[C@H](C)c3ccccc3)o2)c1C 2662759 QVZZYLFPFCGQLO-ZDUSSCGKSA-N 427.526 4.512 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1Cc1ccccc1 2664372 CTIIWGTVGKCKJG-MRXNPFEDSA-N 444.004 4.642 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(F)cc1 2890297 JOZXJKAGMYIHOS-OAQYLSRUSA-N 442.918 4.863 0 40 IJAB O=C(COC(=O)c1ccc(Cl)cc1Cl)COC(=O)c1ccc(Cl)cc1Cl 3283647 ZMDYRUZENOSSQA-UHFFFAOYSA-N 436.074 4.883 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccccc3N3CCOCC3)cccc2c1=O 3435330 ABNQKPBMIWFJGT-UHFFFAOYSA-N 440.499 4.857 0 40 IJAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 6134730 DAQVNURRPAKGLR-UHFFFAOYSA-N 437.927 4.710 0 40 IJAB CCOc1ccc2nc(NC(=O)CSc3ncnc4sc5c(c34)CCC5)sc2c1 6631240 HJWBZSNOFMIMOE-UHFFFAOYSA-N 442.591 4.919 0 40 IJAB Cc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1ccc(Cl)cc1 8598503 BACQURYVVIRMFV-UHFFFAOYSA-N 431.875 4.971 0 40 IJAB aggregator Cc1nc(-c2ccc(NC(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)cc2)cs1 8724369 CMNJVDKVEYZBGY-QGZVFWFLSA-N 444.603 4.650 0 40 IJAB COc1ccc2ccccc2c1[S@](=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8855456 JMDRPOIRYWIGDC-SSEXGKCCSA-N 434.483 4.712 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3Sc3ccccc32)cc1 8876602 XKYSJBLAMJFVGI-UHFFFAOYSA-N 431.546 4.892 0 40 IJAB COc1ccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9243804 HZFACFFPPMXGMJ-QFIPXVFZSA-N 426.472 4.559 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 9592299 PMMGKBQRCGIFOZ-IBGZPJMESA-N 436.464 4.764 0 40 IJAB Cc1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2Cc1ccc(F)cc1Cl 9599041 XTAORQVUMRWAQI-UHFFFAOYSA-N 428.916 4.731 0 40 IJAB O=c1[nH]c(CSc2nnc3n2CCCCC3)nc2scc(-c3ccccc3Cl)c12 9672020 UUPDLKVSJXNEGM-UHFFFAOYSA-N 443.985 4.915 0 40 IJAB COc1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(Cl)cc2Cl)cc1 12361531 NLLNWFHRSZDKLH-HXUWFJFHSA-N 437.348 4.597 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(C)[C@@H](C)c3ccccc3)cc2)cc1 12687252 LFGKMSYHEGZBCU-IBGZPJMESA-N 431.536 4.969 0 40 IJAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)NC(=O)c1cccs1 12782395 DDDGGIAVLBXMIG-UHFFFAOYSA-N 429.523 4.608 0 40 IJAB O=C(NCc1ccc(Cl)cc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 12883279 RLTGWMLPCJVTIM-UPVQGACJSA-N 441.918 4.608 0 40 IJAB biogenic Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cc1ccc2ccccc2c1 12925068 QAGLFLJJRIOYHO-UHFFFAOYSA-N 425.326 4.550 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 13014673 CYIQXZVUHPFPAB-UHFFFAOYSA-N 447.944 4.638 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1C 13100614 DEXLYIPJQZZBEK-UHFFFAOYSA-N 447.492 4.516 0 40 IJAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)C(C)(C)C)n(Cc2ccco2)c1C 13686367 CUSHPFVXRZAMAO-UHFFFAOYSA-N 432.517 4.703 0 40 IJAB Cc1cc(OC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)c2c(C)c(C)c(=O)oc2c1 16031287 PGNOOHBXSADRRU-JOCHJYFZSA-N 437.492 4.575 0 40 IJAB biogenic O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1Cc1ccncc1 16753550 VPUAZDJENDUCLM-FQEVSTJZSA-N 447.288 4.696 0 40 IJAB O=C(Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S)Nc1ccc(OC(F)F)cc1 16778012 VOKGCUBAKBROMU-UHFFFAOYSA-N 447.511 4.815 0 40 IJAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)Nc3nc4c(s3)CN(C)CC4)cc12 18103942 HRZVDHIKNVFDJB-UHFFFAOYSA-N 443.985 4.746 0 40 IJAB Cc1cccc(CN2CC[C@@](Cc3ccccc3-c3ccncc3)(C(=O)NCC(C)C)C2)n1 19236145 MERHISGXZXIWLW-NDEPHWFRSA-N 442.607 4.659 0 40 IJAB COc1ccc(CN2CCC(c3nnc(-c4sccc4C)o3)CC2)c(OC)c1OC 19238722 YPHPBDRVRCMFLV-UHFFFAOYSA-N 429.542 4.512 0 40 IJAB Cc1cc2nc3n(c2cc1C)[C@H](CS(=O)(=O)c1ccc(Br)cc1)CS3 19829153 BFCDTNYBVIEHQY-AWEZNQCLSA-N 437.384 4.536 0 40 IJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 19933152 RPCNDNXNIBHLFD-DEOSSOPVSA-N 439.515 4.961 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2c(C)cccc2C)S1(=O)=O 20063495 HCHGWVAHGZYPKR-UHFFFAOYSA-N 432.545 4.871 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1Cl 20610769 DUDBNKCYFMNQLI-UHFFFAOYSA-N 443.290 4.997 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccccc2Cl)cc1 22430832 ILDKHXZGMQGCLN-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 22799178 QNZHRSYXQQVZRL-KPKJPENVSA-N 441.575 4.535 0 40 IJAB C[C@H](NC(=O)Oc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181379 IENLYVGTSNQQPQ-MBSDFSHPSA-N 439.556 4.928 0 40 IJAB COc1ccc([C@@H]2[C@H](C(=O)NCCc3cccs3)CCC(=O)N2c2ccc(C)cc2)cc1 32988795 UTCKKHMJNRGUPY-ILBGXUMGSA-N 448.588 4.908 0 40 IJAB CCN(C[C@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1)C[C@H](O)c1cccc(O)c1 34800911 NCSPTPQAGTVGTB-BDYUSTAISA-N 449.591 4.513 0 40 IJAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4cccc(C)c4)c3c2=O)c1 35400444 SHSSLLDEMFHQCE-UHFFFAOYSA-N 427.479 4.904 0 40 IJAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccccc2N2CCc3sccc3C2)CC1 40134148 ISAWWKJWKMRFBH-UHFFFAOYSA-N 425.598 4.534 0 40 IJAB COc1cccc(CNC(=O)CSc2nc3ccccc3n2Cc2ccccc2C)c1 41076847 HCPBZQIWRHPYIF-UHFFFAOYSA-N 431.561 4.810 0 40 IJAB O=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)C1c2ccccc2Oc2ccccc21 44002182 KXUOUMMENXWFFR-VAWYXSNFSA-N 442.515 4.585 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2cc(C)ccc2OC)C1 44803728 DFHUNCRNILALON-GOSISDBHSA-N 434.540 4.591 0 40 IJAB COc1cccc(CN(Cc2ccco2)[C@@H](c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1 57614203 ZKWRDHCBHIAZKI-QHCPKHFHSA-N 449.530 4.961 0 40 IJAB C[C@@H]1C[C@@H](C)CN(CCCCNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)C1 57824405 MOQGNSOCPHZFED-WOJBJXKFSA-N 443.611 4.548 0 40 IJAB O=C(Nc1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1)N1CCCCCC1 58162402 HMMICKIEWLQQIK-UHFFFAOYSA-N 441.475 4.914 0 40 IJAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccnc1Cl 59557276 JTAVXOFREPHOMK-UHFFFAOYSA-N 441.362 4.963 0 40 IJAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3cc(F)ccc3Cl)oc12 67299055 ROXLMLZJCPSGHZ-ROMGYVFFSA-N 426.831 4.989 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1 67319552 VXDLAJMOCBXDNK-SFHVURJKSA-N 446.576 4.609 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)N1CCC(Sc2ccccn2)CC1 72298002 PPKHEXPOGHTCIX-UHFFFAOYSA-N 440.594 4.771 0 40 IJAB CC(C)CNC(=O)c1ccc(NC(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)cc1Cl 72309868 UNBJLCGNFYZGSO-UGKGYDQZSA-N 443.975 4.846 0 40 IJAB Cc1nc(CC(=O)N2CCC[C@H](c3cncc(-c4cccc(C(F)(F)F)c4)n3)C2)cs1 72359742 XQFOMOYXFVGNFV-INIZCTEOSA-N 446.498 4.876 0 40 IJAB CCOc1ccc(CN2CCC[C@H](c3cccc(Nc4cccc(C)n4)n3)C2)cc1CO 72376105 HZVABLYHAAVFTC-NRFANRHFSA-N 432.568 4.799 0 40 IJAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(Cl)cc2)cc1 96335929 ROYPCJGGUNVCCY-OFNKIYASSA-N 447.874 4.987 0 40 IJAB COCCn1nc(C)c(NC(=O)N2Cc3cc(OC)ccc3C[C@@H]2C2CCCCC2)c1C 97164757 AOFDBZMCSFLIMU-HSZRJFAPSA-N 440.588 4.694 0 40 IJAB Cc1ccccc1N(CCCC(=O)Nc1ccc(OC2CCCC2)cc1)S(C)(=O)=O 222561516 YHGWYVHJQNGNOA-UHFFFAOYSA-N 430.570 4.501 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 222904184 BKDDLMGFSDEWBU-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 223676965 YRNAPPRLGHSVEG-UHFFFAOYSA-N 442.924 4.953 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 223884326 GJSISXGFHRTJFK-BJKOFHAPSA-N 440.576 4.510 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2C)cc1C 223948269 MVCTXBFPMOKBTL-FQEVSTJZSA-N 436.577 4.946 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 224703112 XEMDKZAGRKMTFK-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1C 224846841 PSIIFFMRCCGJST-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB CCOC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc2ccccc2c1 225063859 OKMGIMOCKIYMKI-UHFFFAOYSA-N 438.332 4.905 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 225127161 ISTIFCPYXVQCSB-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@H](C)CC(C)(C)c3ccccc3)ccc21 225716873 XUPGQGMSABUQNX-MRXNPFEDSA-N 432.611 4.679 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225746498 AFTGUSMNFVDTLA-MHZLTWQESA-N 442.603 4.950 0 40 IJAB Cc1cc(CN2CC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@H]3C2)cc(C(=O)O)c1O 257249494 JIQAHXFTTPGBAM-COFNMNJVSA-N 437.536 4.538 0 40 IJAB COc1cccc(CN(C(=O)COc2c(OC)cccc2C(=O)O)[C@@H](C)c2ccccc2)c1 257293446 QPLNHKQMAODBKC-SFHVURJKSA-N 449.503 4.571 0 40 IJAB O=C(Cc1ccccc1)N1CCO[C@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 257309147 TZTNWTBPDTXNMD-QHCPKHFHSA-N 440.465 4.834 0 40 IJAB c1cnc(Oc2cccc(CN3CCOC[C@H](Cc4ccc5ncccc5c4)C3)c2)nc1 257339034 YZXRILIUYILXCQ-JOCHJYFZSA-N 426.520 4.508 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2CC)C2CCCCC2)cc1 408624374 SXIIUQAZVXSFRO-UHFFFAOYSA-N 444.597 4.610 0 40 IJAB CSc1nc(N2CCCCC2)c2cc(C(=O)NCc3ccc(Cl)cc3)sc2n1 408626010 YZIMXAUAPDDIDT-UHFFFAOYSA-N 433.002 4.987 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408639678 GTNKLAKLYMGKLP-OAHLLOKOSA-N 449.334 4.942 0 40 IJAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409123423 BTFJNTWDHOTREZ-XDHOZWIPSA-N 447.940 4.919 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc4ccccc4c3)n2C)cc1 649387 BAWXUAPRRSLKFZ-QGZVFWFLSA-N 432.549 4.975 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccccc2C)c1C 778381 SFJKMUBGRNEVLZ-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB Cc1cc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 887525 ROYFFIQSBKWATQ-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB COc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(C)c4)N3C2=O)cc1 2119621 SKPJULCXIVISIG-UKILVPOCSA-N 437.499 4.968 0 40 IJAB biogenic CCOC(=O)c1ccc(-n2c(N)c(C(=O)OCCC(C)C)c3nc4ccccc4nc32)cc1 2247979 KVUHLTWMBSDGCS-UHFFFAOYSA-N 446.507 4.536 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)s2)cc1 2660363 XOMGDJXUMQYDBS-SFHVURJKSA-N 426.567 4.576 0 40 IJAB C[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 3235276 FENDZLQEGSPOHH-CYBMUJFWSA-N 444.375 4.711 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2)cc1C 3351335 HDXJSVCRRKAYAK-UHFFFAOYSA-N 428.561 4.960 0 40 IJAB COc1cc2c(cc1NC(=O)COC(=O)c1ccc(Br)o1)oc1ccccc12 3368944 VSXRZNKBTOKGFA-UHFFFAOYSA-N 444.237 4.746 0 40 IJAB Cc1ccccc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 8405307 OUSONFSVSWXGSL-XMMPIXPASA-N 427.504 4.953 0 40 IJAB Cc1cc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c(C)n1Cc1cccs1 9442253 WFRCHOKCVWDSCN-UHFFFAOYSA-N 438.578 4.540 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(F)cc1 9509673 ZTQBIMBHZQRNPE-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnnn2Cc2cccs2)c2ccccc2)c1 9712235 SVYAZWXSNQXGRU-FQEVSTJZSA-N 435.578 4.872 0 40 IJAB C[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)N[C@H]1CCCc2ccccc21 9792694 RLWYSEHLGNUKTF-YWZLYKJASA-N 427.591 4.904 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccccc1N1CCCC1 9944929 AZRWBKQRRGRLIO-UHFFFAOYSA-N 445.548 4.858 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2sc(-c3cccs3)nc2C)N2CCCC2)cc1 9951588 GLEFMKNARKIYCY-GOSISDBHSA-N 427.595 4.756 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N4CCc5ccccc5C4)o3)cc2C1 9953269 BQKHXKOLCTYNSG-HUUCEWRRSA-N 439.606 4.988 0 40 IJAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1C 10009809 OJKUTQVOIBDPQH-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB COc1ccc(C2=Nc3ccc(Br)cc3C(c3ccc(OC)cc3)=NN2)cc1 12485267 IGXSVNAIVCWUHG-UHFFFAOYSA-N 436.309 4.900 0 40 IJAB O=C(CCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 12579035 VRNLEMDCRSLROV-UHFFFAOYSA-N 426.108 4.569 0 40 IJAB Cn1ccnc1[C@H](NC(=O)Cc1csc(-c2ccsc2)n1)c1ccc(Cl)cc1 12603196 QKGQCJGKGFGBOU-GOSISDBHSA-N 428.970 4.707 0 40 IJAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2C)cc1 12636637 AFRNLMXDTINZPC-HSZRJFAPSA-N 448.592 4.856 0 40 IJAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NC[C@H](c3ccco3)N(C)C)cc12 12785668 OFBUDCHHWVPOCO-QGZVFWFLSA-N 428.945 4.675 0 40 IJAB COc1ccc2c(C)c(CCC(=O)OCc3coc(-c4cccs4)n3)c(=O)oc2c1 12835595 NRKVWFXDGHREAY-UHFFFAOYSA-N 425.462 4.503 0 40 IJAB C[C@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N(C)Cc1ccc2c(c1)OCCO2 12913579 QNMQBNKPYKPMDI-CYBMUJFWSA-N 439.562 4.677 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)c1 13038812 LLOAOZSDYLGHCB-UHFFFAOYSA-N 430.529 4.823 0 40 IJAB CCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635376 XJSQMGKKNBIDLR-HHHXNRCGSA-N 442.563 4.678 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccco3)c2NC(=O)c2ccco2)cc1 13730014 UNWHEQFYCDNYJU-UHFFFAOYSA-N 438.505 4.733 0 40 IJAB CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1cnn2-c1ccc(Br)cc1 14000819 MSONIMVPCCEDCZ-INIZCTEOSA-N 442.313 4.516 0 40 IJAB O=C([C@@H]1CN(C(=O)CSc2ccc3ccccc3c2)c2ccccc2O1)N1CCCCC1 14128651 SLDMXRAFOIBOJT-DEOSSOPVSA-N 446.572 4.739 0 40 IJAB COc1cc2c(cc1NC(=O)Cn1nnc(-c3ccc(Cl)cc3)n1)oc1ccccc12 15572390 GPPKOSKGXIIPKQ-UHFFFAOYSA-N 433.855 4.540 0 40 IJAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1 17100660 ZRXDQXNFBWAUCP-UHFFFAOYSA-N 436.581 4.779 0 40 IJAB O=C(CCCOc1ccccc1F)N1CCCC[C@@H]1c1nc(-c2ccsc2)cc(=O)[nH]1 19350277 PYPJGLDNXPADIF-LJQANCHMSA-N 441.528 4.550 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CCCN2Cc1ccccn1 19706208 ABKNQZDUSRXACT-QHCPKHFHSA-N 433.600 4.767 0 40 IJAB Cc1ccc2c(c1)cc(C(=O)N1CCC[C@@H]1c1ccc(C(=O)Nc3nccs3)cn1)n2C 19708154 UJCUHJOUTVYMKW-HXUWFJFHSA-N 445.548 4.568 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)c3ccccc3)C2)nc2c1CCC(=O)N2CC1CCCCC1 19739417 OMNFQGUIJIOWOI-QFIPXVFZSA-N 446.595 4.664 0 40 IJAB Cc1nc([C@@H]2CCCCN2Cc2cn(C)c3ccc(F)cc23)ncc1C(=O)N1CCCCC1 19765708 YDEYMHCUSPOUCG-DEOSSOPVSA-N 449.574 4.769 0 40 IJAB O=C(C[C@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1cccc2ccccc12 20103592 ZJXYRKMRZLPDIC-DEOSSOPVSA-N 447.498 4.701 0 40 IJAB COc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CCCN(c2ccc(-c3ccco3)nn2)C1 23143050 WWDGCAHUIATCLO-CQSZACIVSA-N 446.429 4.619 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4ccoc4)C3)cc2)cc1 30617924 RWMCMIDFLIAZBU-SFHVURJKSA-N 434.492 4.962 0 40 IJAB COc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1Cl 32092818 WWFMIDHKNIIGKH-MRXNPFEDSA-N 428.851 4.831 0 40 IJAB CC(C)CC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@](O)(C(F)(F)F)C1 32100766 YXCIHGMGZOBDAP-QLJPJBMISA-N 427.250 4.646 0 40 IJAB COC(=O)c1cccc(NC(=O)c2ccccc2OCc2nc(-c3ccc(C)cc3)no2)c1 32578863 JCTKQUUNZZKTKT-UHFFFAOYSA-N 443.459 4.663 0 40 IJAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(C(N)=O)cc2)c2nc3ccccc3s2)c1 32910427 YDFNEDMQHAYXHW-UHFFFAOYSA-N 430.533 4.789 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 34933866 CUJWXYJZMXHHLZ-UHFFFAOYSA-N 441.270 4.812 0 40 IJAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)sc1C 35655226 CDVMHZPIAJFHDX-HNNXBMFYSA-N 436.566 4.522 0 40 IJAB O=c1/c(=C/c2ccc(OCCSc3ccccc3)cc2)sc2nc3ccccc3n12 41078060 FPEYXBWMBKUTMY-JWGURIENSA-N 430.554 4.628 0 40 IJAB Cc1ccc(CN(C(=O)c2cccc(CS(C)(=O)=O)c2)[C@H]2CCc3ccccc32)cc1 58108117 YQLCYYWAQYCFDQ-VWLOTQADSA-N 433.573 4.870 0 40 IJAB CCOc1ccc(-c2nc(CC(=O)Nc3ccc(C(=O)N(C)C)c(Cl)c3)cs2)cc1 58344565 FBENSIIJYASRQW-UHFFFAOYSA-N 443.956 4.745 0 40 IJAB CC(C)(C)c1ncc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cn1 58413234 KMLZUJCYLYUDPI-UHFFFAOYSA-N 441.885 4.696 0 40 IJAB COc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2OC)cc1F 67258451 ITNBRKXWPHOLIJ-UHFFFAOYSA-N 436.508 4.893 0 40 IJAB O=C(Nc1ccc(NC(=O)N(C[C@@H](O)c2ccccc2)C2CC2)cc1Cl)c1ccco1 72313609 XHQNDARVAINQLY-HXUWFJFHSA-N 439.899 4.915 0 40 IJAB CCOCc1ccc(C(=O)N2CCC[C@H]2c2cccc(Nc3nnc(CC)s3)n2)cc1 72375577 PCZIVPSWKNQYQD-IBGZPJMESA-N 437.569 4.753 0 40 IJAB COc1ccc(CCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2cccc(F)c2)cc1 72377002 CVRSQQZJEMKNRJ-QFIPXVFZSA-N 434.515 4.560 0 40 IJAB CC1CN(C(=O)c2ccnc(Cl)c2)c2ccccc2N(C(=O)c2ccnc(Cl)c2)C1 78899519 BHQCISYFCBMOHC-UHFFFAOYSA-N 441.318 4.727 0 40 IJAB O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)N1CCC(c2nnc3ccccn23)CC1 95476317 DMLSXQFTGXAWAS-OAQYLSRUSA-N 447.970 4.764 0 40 IJAB COCCN(C(=O)c1cncc(-c2ccc(Cl)cc2)c1)c1cccc(Br)n1 96011107 QNYBUIKQLMFSPY-UHFFFAOYSA-N 446.732 4.853 0 40 IJAB Cc1noc([C@@H](Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c2ccccc2)n1 97000562 JGOYUJFVGBJSEB-WMZOPIPTSA-N 439.566 4.759 0 40 IJAB Cc1ccc2scc(CC(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnccn5)o4)CC3)c2c1 100156148 MYBAQQIQROFAQU-CALCHBBNSA-N 447.564 4.682 0 40 IJAB CCOCc1ccc(C(=O)NC[C@H]2CC[C@H](c3nn(C)cc3-c3ccncc3)CC2)cc1 100744839 SYGHYEUWGFMWDS-IQGASKDCSA-N 432.568 4.722 0 40 IJAB COc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 103298803 FRAGRUPDGMWHPN-UHFFFAOYSA-N 444.487 4.989 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108881749 WSSPXDSLJIVZFS-JNLQPACOSA-N 446.926 4.823 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(Cl)c2)cc(I)c1OC 108898052 HXRADXZDNOLIBB-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 222471118 IPTSCLWHGMWARC-VGOFRKELSA-N 430.976 4.613 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222812711 FPIHWDWVQKDPKU-GOSISDBHSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223134573 QVKUALXRKIHQIH-QFIPXVFZSA-N 426.626 4.950 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1C 223473942 APRYLZMWHORHAI-SFHVURJKSA-N 437.005 4.689 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 223503313 AMDXZEIRFPOUFU-FQEVSTJZSA-N 448.563 4.561 0 40 IJAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1)c1ccccc1C 224045531 KGZLRPAEQWAZHG-QHCPKHFHSA-N 438.549 4.686 0 40 IJAB CC[C@@H](CNC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)Cc1ccccc1 224185552 YCQKABKKEKCNBS-GOSISDBHSA-N 442.606 4.572 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3)c2)c1 224487765 KWOSLWGUVRNLFM-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 225574112 AWNLHUQDFZTQKG-HXUWFJFHSA-N 440.559 4.766 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225575662 MJKONKJLYVQZKK-WIYYLYMNSA-N 430.976 4.749 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225675754 JWESBFCJEJRQNX-FQEVSTJZSA-N 438.612 4.867 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C(C)C)c1 225680827 OBAWOWFEAYHMAE-DNQXCXABSA-N 447.608 4.774 0 40 IJAB CCCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)OC 225777266 GVAPAEJXRSGJJN-UHFFFAOYSA-N 445.943 4.992 0 40 IJAB Cc1ccccc1CN(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 226032349 GHJSHHJPINBSMP-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)C2CCCCC2)c(C)c1 226042952 DWYMDSAROHOYLH-UHFFFAOYSA-N 446.588 4.737 0 40 IJAB Cc1ccc(CN2CCC(N3CCC(Oc4ccc(C(F)(F)F)cn4)CC3)CC2)s1 252495068 OMBNRXFUVPLURB-UHFFFAOYSA-N 439.547 4.978 0 40 IJAB c1ccc(COc2ccccc2CN2CCOC[C@@H](Cc3ccc4cnccc4c3)C2)nc1 257201916 AJQAPJYUUYCZAA-QHCPKHFHSA-N 439.559 4.900 0 40 IJAB O=C(O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1 408668829 FKCXQRLCGHXOLW-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB CCN1C(=O)S[C@H](Cc2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 409144385 JSBAHUKNJUHGGW-GOSISDBHSA-N 434.355 4.963 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 409157596 RESDEHMTAMLWEW-OAHLLOKOSA-N 428.533 4.696 0 40 IJAB C[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CCC[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C)C1 508912684 ASZVJVXHDHOTRK-DVJXIFHOSA-N 430.592 4.740 0 40 IJAB COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCC[C@@H]1c1ccc(C(C)(C)C)cc1 613373047 RSSQCMSAVRTOTL-DHIUTWEWSA-N 425.569 4.772 0 40 IJAB O=C1C[C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCOc2ccc(-c3ccccc3)cc2N1 1534646175 CWGPWFMVTAGBAJ-GOTSBHOMSA-N 427.548 4.998 0 40 IJAB CCOc1ccccc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCC1)c1cccs1 800222 PGTVLDKLTDTAOI-SFHVURJKSA-N 440.487 4.842 0 40 IJAB COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)N4CCOCC4)sc3n2)cc1 892336 PESVKRHEMOFBLS-UHFFFAOYSA-N 445.544 4.694 0 40 IJAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)c1ccccn1 1376607 OBFAALRUGGJRGU-VWLOTQADSA-N 439.515 4.683 0 40 IJAB COc1ccc(Oc2coc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1 2103158 ZGSANAXAKYDFFK-UHFFFAOYSA-N 432.384 4.542 0 40 IJAB biogenic Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 2290266 FZRCKFKJAGZSTR-UHFFFAOYSA-N 441.922 4.782 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)cs2)c1OC 2420153 WKQUSGMWGRKZFI-IBGZPJMESA-N 448.500 4.633 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(OC)cc1)cn2Cc1ccccc1OC 2692196 XULLAYVDPQZROS-UHFFFAOYSA-N 443.499 4.697 0 40 IJAB O=C(NCCc1cccc(Cl)c1)c1cccc(C(=O)NCCc2cccc(Cl)c2)c1 2748507 AECJOVFHRSFGCR-UHFFFAOYSA-N 441.358 4.938 0 40 IJAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CCOc3ccc(Br)cc3)C2=O)cc1 3320171 AQLCUIBCZGWWJC-QFIPXVFZSA-N 445.357 4.593 0 40 IJAB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc1 3418575 WBIGHSUWNNAIBF-UHFFFAOYSA-N 428.492 4.783 0 40 IJAB O=C(COC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1)c1ccccc1 4174053 GBSMDPMWDHZFPJ-UHFFFAOYSA-N 438.277 4.741 0 40 IJAB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccccc3)C2)cc1 6137763 AIBKAXBVHLFPQQ-PKOBYXMFSA-N 431.561 4.888 0 40 IJAB biogenic,in-vitro Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2 9037717 QPMQTABFUGAZJK-UHFFFAOYSA-N 435.911 4.850 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(-c3cccs3)n2N)c2ccccc2)c1 9053871 FXGGEUVOVUBXRW-LJQANCHMSA-N 435.578 4.809 0 40 IJAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)COc1ccccc1 9064573 AMKGVTAIVQLBPE-UHFFFAOYSA-N 444.512 4.660 0 40 IJAB C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(Cl)cc4)n3)c2)C[C@H](C)O1 9209504 NPXSDQZKPRZKDZ-GJZGRUSLSA-N 448.997 4.928 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(COC(=O)c3nc(-c4ccccc4)oc3C)cs2)cc1 9670251 MXQCWZPHEWXEFW-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB Cc1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)ccc1Br 10366693 XDAOEEONYUMWJO-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl 10473084 MARZYXCXIXWTTA-UHFFFAOYSA-N 439.737 4.650 0 40 IJAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc(Br)cc1 10499826 KCTVOJAIJWABEM-UHFFFAOYSA-N 444.354 4.662 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1cc2ccccc2o1 10681711 FPMRGJDLCJQCEO-UHFFFAOYSA-N 430.436 4.561 0 40 IJAB CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)cc1 11906474 YPZSNVMFHWLHGX-UHFFFAOYSA-N 435.549 4.599 0 40 IJAB CCn1c(C)c(C)c2cc(C(=O)N3CCC[C@@H](c4nc(-c5cccnc5)no4)C3)ccc21 12144213 KOPVXZMEEOREBU-HXUWFJFHSA-N 429.524 4.743 0 40 IJAB Cc1ccccc1N(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 12636451 SVAMMHPKWOWWCQ-JOCHJYFZSA-N 434.565 4.684 0 40 IJAB COc1ccc(-c2nsc3c(N4CCN(c5cccc(C)c5C)CC4)ncnc23)cc1 12639521 YOWPQFUVZDDMPW-UHFFFAOYSA-N 431.565 4.705 0 40 IJAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)NC2CCCCC2)cc1 12646117 WBSWEZXHANHAEP-UHFFFAOYSA-N 433.552 4.890 0 40 IJAB O=C(CCC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)N1CCC(c2ccccc2)=N1 13005897 ATEJJYBJVFNVST-SANMLTNESA-N 443.572 4.639 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(Nc2ccc(-n3nc(C)cc3C)nn2)cc1 13009870 RKQDBFJVJYZZPY-UHFFFAOYSA-N 448.914 4.937 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 13882219 ZVGISPQPEQGMCF-ATLSCFEFSA-N 427.522 4.586 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 14155155 BQIVFXABJMVUDK-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB COc1cccc(-c2nnc(SCc3nnc(-c4cc5c(s4)CCCC5)o3)n2C)c1 14169123 WBXXVPAVDMMEQG-UHFFFAOYSA-N 439.566 4.773 0 40 IJAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)Nc3cc(F)ccc3F)nc2c1 15865464 JWMBCMGLPPHBSF-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=S)Nc3cccc(C(F)(F)F)c3)sc2c1 16248572 BJZLITBAOWWGKX-UHFFFAOYSA-N 431.486 4.528 0 40 IJAB Cc1cc(CN2CCC[C@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O 19569986 ANWDYKFITUTCDM-WIOPSUGQSA-N 447.554 4.926 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CCC2CCCC2)C1 19579026 TXSIBZDEQUFNFW-NDEPHWFRSA-N 447.623 4.959 0 40 IJAB Cc1noc(C)c1C(=O)N1CC[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)NC(C)C)C1 19579765 UETVHODPBGRWSP-HHHXNRCGSA-N 445.563 4.558 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@H]3CCCCN3Cc3c[nH]c4cc(OC)ccc34)nc21 19741214 DQMZXVPYPGIACT-HSZRJFAPSA-N 447.583 4.691 0 40 IJAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(OCc2ccccc2)cc1 20528528 QBVHOBSSVDKWKR-UHFFFAOYSA-N 427.489 4.684 0 40 IJAB CC(C)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)cc1 21940200 XBYFBXNEFMGVGY-GOSISDBHSA-N 429.517 4.567 0 40 IJAB COc1ccc([C@H](c2sc3ncnn3c2O)N2CCC(Cc3ccccc3)CC2)cc1 22609420 DEZMOXDFNQNIBK-OAQYLSRUSA-N 434.565 4.549 0 40 IJAB CCc1nc(SCC(=O)N2CCc3sccc3C2)nc(N)c1-c1ccc(Cl)cc1 24987774 WOFLUSCUZSDUMW-UHFFFAOYSA-N 445.013 4.680 0 40 IJAB CC(C)(C)C1CCC(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 26780691 HSZPUMZIPKYLJG-NFOQDIRWSA-N 442.566 4.810 0 40 IJAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc2ccccc2c1)[C@H]1ON=C(c2ccccc2Cl)[C@H]31 33821753 VOBRPUMLTGDMEW-LJRZUCCGSA-N 442.902 4.668 0 40 IJAB O=C(Cn1cc(C(=O)C2CCCCC2)c2ccccc21)NCc1ccc2c(c1)OCCCO2 64987054 VXVFMDSOQNTRTN-UHFFFAOYSA-N 446.547 4.882 0 40 IJAB Cc1ccc(-c2cc3c(SCC(=O)N[C@@H]4CCc5ccccc54)nccn3n2)cc1C 67290039 GKBZHJGYERQKLI-OAQYLSRUSA-N 428.561 4.909 0 40 IJAB O=C(C1CCOCC1)N1CCCCC[C@@H]1C1CCN(Cc2cccc3cccnc23)CC1 69810270 YVZPLOOEQBLEKX-RUZDIDTESA-N 435.612 4.645 0 40 IJAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(C(=O)CCOc2cccc3ccccc23)C1 71821315 ORIQURXMRRUILN-SFHVURJKSA-N 437.927 4.534 0 40 IJAB COc1ccc2c(c1)N[C@]1(COC3(CCN(CCCc4ccccc4)CC3)C1)c1cccn1-2 72327206 XQVNUWKBBLYIRK-MUUNZHRXSA-N 443.591 4.994 0 40 IJAB Cc1cc2nc(C3CCN(Cc4cccc5cccnc45)CC3)cc(C(F)(F)F)n2n1 72340794 IIMJTGMLEPZMQY-UHFFFAOYSA-N 425.458 4.984 0 40 IJAB CCOc1ccccc1C(=O)N1CCC(Cc2ccccc2-c2ccccc2)(C(N)=O)CC1 72345107 CZOTVIRHIDWGCR-UHFFFAOYSA-N 442.559 4.703 0 40 IJAB Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(C(F)(F)F)cc2)c(C)n1-c1nccs1 89580151 MAEZRAUDNWTSDX-AEFFLSMTSA-N 435.471 4.518 0 40 IJAB Cc1ccc(CN2C(=O)CC[C@H]2C(=O)Nc2cc(Cl)c(C)cc2Br)cc1 97143833 UCMDYQCYJNQKQU-SFHVURJKSA-N 435.749 4.849 0 40 IJAB CNC(=O)c1ccc(/C=C\C(=O)N[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 98004792 ZSFTVJAXDWGZDA-OUXDILKSSA-N 436.458 4.567 0 40 IJAB CC(C)c1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)c1 98211478 RHTGDEUVCKYJTQ-UHFFFAOYSA-N 430.464 4.696 0 40 IJAB COc1cc(-c2nc(CC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cs2)cc(OC)c1OC 101303118 FODDSIUXGYECCQ-BXKMTCNYSA-N 444.597 4.806 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=S)SCC(=O)OC1CCN(C(=O)Nc2ccccc2)CC1 215746750 BIXQYYXESGHWBT-IRXDYDNUSA-N 449.642 4.507 0 40 IJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 216311940 RLXDHRSYZKPULN-OAQYLSRUSA-N 444.940 4.937 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)COc2cc(C)c(Br)c(C)c2)c1 218837597 GMYNKCUCVZVDSE-UHFFFAOYSA-N 426.694 4.523 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)c(C)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220556012 ZMLUMDCVKWPEIC-YADHBBJMSA-N 430.614 4.732 0 40 IJAB O=C(c1cc(-c2cccs2)on1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 220706103 HYUOGBLUTYTVJU-CQSZACIVSA-N 438.484 4.687 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)cc1 223067059 IKXDHRWQRYVJNB-ZWKOTPCHSA-N 430.976 4.613 0 40 IJAB CN(c1ccc2sc(C(=O)Nc3c(Cl)cccc3Cl)cc2c1)S(C)(=O)=O 223072336 ISLKQVVGVMWGDB-UHFFFAOYSA-N 429.350 4.856 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccn1)c1ccccc1 223415023 WLARSHVLJGAAOC-XMMPIXPASA-N 435.955 4.921 0 40 IJAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223470520 AUJFMNGDDAXNOJ-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB Cc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 223545668 DHWHVUDPKCTDSC-UHFFFAOYSA-N 430.614 4.830 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 223794945 VNHYDVNUGFLDKI-NRFANRHFSA-N 430.976 4.751 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 223887388 GLCNJIUVHQGSAF-DNQXCXABSA-N 440.576 4.510 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224197838 RBGVIOHORADICJ-OAQYLSRUSA-N 438.612 4.861 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224350618 RGYFUZXIHQXLED-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 224364075 QEZBCKLJNALMAU-QFIPXVFZSA-N 446.950 4.724 0 40 IJAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1OCC 224534812 YIGJRYLRDGZDKI-INIZCTEOSA-N 429.538 4.685 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)c1 224541993 PGJHQLZOJOIECQ-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 225048440 FGLZTNUGYVJDRH-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225445705 OFEQZINOBWEWPQ-XMMPIXPASA-N 438.612 4.739 0 40 IJAB Cc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225605023 SMYSYNFXCUMYIQ-VQTJNVASSA-N 440.569 4.592 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1NC(=O)c1cccc(Cl)c1 408551220 JLLIHEFIDYXOHD-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(OC)cc3)nc2-c2cccc(C)c2)cc1 408693810 FDLNXGJNNJHJQZ-UHFFFAOYSA-N 428.492 4.902 0 40 IJAB Cn1cc(CC(=O)N2CCC[C@]3(C[C@@H](Oc4ccc(Cl)cc4)CO3)C2)c2ccccc21 1848355679 DWVQJBFRWQIVKU-BWKNWUBXSA-N 438.955 4.603 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccccc2)sc2c1CC[C@@H](C)C2 827142 XLKMQCWQDDQCJM-IEZBTEQYSA-N 428.579 4.576 0 40 IJAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)NCC(C)C)cc1 884132 HEJMTDYVOVFVPS-UHFFFAOYSA-N 437.609 4.686 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1 2225055 GZAZQAUEDIOQDX-UHFFFAOYSA-N 448.548 4.792 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Cl)c2)N2C(=O)CCSC2=N1 2502031 GRBQACZSQJGKIQ-HXUWFJFHSA-N 426.925 4.734 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2cccc3cccnc23)cc1 2655799 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COc1ccccc1CNC(=O)c1sc2nc(-c3ccc(OC)c(OC)c3)ccc2c1N 661385 TXDDDYBPAZAARY-UHFFFAOYSA-N 449.532 4.501 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)NC3CCCCC3)cc2c1 880567 CYOIDOYJQPMQEG-UHFFFAOYSA-N 447.535 4.610 0 40 IJAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 2065669 LTQDLLFRDOIOKB-HNNXBMFYSA-N 431.330 4.538 0 40 IJAB O=C(Nc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3608083 VEKPXECHLFLDSZ-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB COc1ccc([C@H]2c3cc4c(cc3O[C@]3(N5CCCC5)CCCC[C@H]23)OCO4)c(OC)c1 5554753 NOXRJBMKQNUDGB-RFLWCCGPSA-N 437.536 4.939 0 40 IJAB C[C@H](NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2 8914103 NEJBPWSVNSBHDJ-MBBDBFLNSA-N 436.596 4.954 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1 9064900 FGORODXAWAPWRD-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9139978 KYWBHOQDWKBKLU-JOCHJYFZSA-N 442.544 4.835 0 40 IJAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238292 VQQKSLZENUGXGR-FCHUYYIVSA-N 441.560 4.905 0 40 IJAB Cc1nc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c2ccccc2n1 9245755 ZDWJUEBDQREOKT-LJQANCHMSA-N 425.941 4.905 0 40 IJAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)C(CC)CC)scc12 9381547 NRIYPOUCAHGKGZ-UHFFFAOYSA-N 447.944 4.652 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC)NC(=O)OC(C)(C)C)c(Cl)cc12 9459299 GNWGMEBZQIULJM-MRXNPFEDSA-N 437.920 4.998 0 40 IJAB CCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 9460102 TYHHPWQFONJODQ-QHCPKHFHSA-N 426.513 4.505 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc1OC 9488690 LLDXJAWHNLCLID-QFIPXVFZSA-N 446.459 4.555 0 40 IJAB CS(=O)(=O)N1CCCc2cc(-c3csc(Cc4nc5ccccc5s4)n3)ccc21 9591887 KEUQEIPAWHETHF-UHFFFAOYSA-N 441.603 4.723 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1NC(=O)c1ccco1 9712142 ZWLFQLOTBNXKIW-OAQYLSRUSA-N 446.503 4.979 0 40 IJAB Cc1sc2nc([C@@H](C)OC(=O)c3ncc(Cl)c(Cl)c3Cl)[nH]c(=O)c2c1C 9963043 ZXNBLPJNRHAZOL-ZCFIWIBFSA-N 432.716 4.875 0 40 IJAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O 9983894 PCNKFSULYAFBBQ-FQEVSTJZSA-N 433.316 4.858 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O 10331292 RNWZIPBLEZYABW-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 10365065 KWTUPAVLYXQJAL-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB Cc1ccc(OCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(Br)c1 11074862 TXFMOQSZBPYQHY-UHFFFAOYSA-N 425.326 4.934 0 40 IJAB CC(C)(C)OC(=O)NCCCC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 11867566 LKUMIRDUMYEYOA-UHFFFAOYSA-N 435.904 4.536 0 40 IJAB COc1ccc(Cl)cc1N1C[C@H](c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1=O 12415996 UOEJTHFEVRPUHW-GFCCVEGCSA-N 437.805 4.938 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1[C@H](C)CC 12418676 DGJUSSXEGHCDGU-QGZVFWFLSA-N 437.005 4.763 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CC=C(c2ccccc2)CC1 12543613 MYIAEKAJNFBGJC-UHFFFAOYSA-N 442.544 4.935 0 40 IJAB CC(C)[C@H](NC(=O)COc1ccc2oc3c(c2c1)CCCC3)c1ccc2c(c1)OCCO2 12848269 YOBLJCGFRIVZMJ-SANMLTNESA-N 435.520 4.975 0 40 IJAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(NCc2ccccc2)s1 13128250 LRFDCWVWIDQIRG-UHFFFAOYSA-N 438.534 4.830 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(C3CCCCC3)n2N)c2ccccc2)c1 13134605 XAVBKAUKLJQAAY-OAQYLSRUSA-N 449.580 4.714 0 40 IJAB CCN(C(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1CC)CCCC3)c1ccccc1 13137907 OMZAOZQRBULFPZ-HNNXBMFYSA-N 441.622 4.890 0 40 IJAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 13688793 APNUEJIQQDANNW-OYRHEFFESA-N 434.561 4.567 0 40 IJAB CC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccccc1)S(C)(=O)=O 13711462 DBJVKPQOMTTYSS-INIZCTEOSA-N 434.867 4.542 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(I)c(C)n1 13839321 OXOAKBMAMAEJDM-UHFFFAOYSA-N 437.064 4.562 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 13997862 HJHZKQCBPKWNLX-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 15960572 CWMWWEVAUYHAJG-UHFFFAOYSA-N 442.625 4.776 0 40 IJAB CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=S)N1 16606870 VMESKMPYMCCAKS-HSZRJFAPSA-N 447.535 4.836 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)NCc2cccs2)nc2cc(Cl)ccc2c1=O 16835260 ALXHMNCMUFRLKY-CYBMUJFWSA-N 436.002 4.564 0 40 IJAB COc1ccc(NC(=S)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)c(OC)c1 18129462 NNLZTXATJYKYHN-UHFFFAOYSA-N 430.961 4.810 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3cc(C)c(C)s3)C1)N2 19124688 BTALICGEQMKZCC-YQQAZPJKSA-N 426.508 4.710 0 40 IJAB CC[C@@H](C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)n3nc(C)cc3n2)C1)c1ccccc1 19500537 HAMCEKZTNBTNSW-QZTJIDSGSA-N 430.474 4.956 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(CC)cc2)cc1 19646288 UUDREJKMBCCSAU-UHFFFAOYSA-N 447.560 4.542 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)cc1 19755671 XWJYHHDGPKMJGB-HSZRJFAPSA-N 446.551 4.782 0 40 IJAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)Nc1cccc2ncccc12 22240901 JXWFMWSHYAIMPE-UHFFFAOYSA-N 445.350 4.831 0 40 IJAB O[C@H](CNC1CCCCC1)Cn1c2ccccc2c2cc(I)ccc21 26571066 HRBNJFVQPWXLAC-QGZVFWFLSA-N 448.348 4.682 0 40 IJAB O=C(Nc1cc(Cl)cc(Br)c1OC(F)F)c1cnc2ccccc2n1 32900696 NHGXTAVLAAUGCH-UHFFFAOYSA-N 428.620 4.899 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1 35429520 MWTBVYOCWNTICV-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)N1CCc2ccccc21 40143251 QHSQLFWPIHUPRT-UHFFFAOYSA-N 425.282 4.522 0 40 IJAB COc1cc(OC)c(NC(=O)N(Cc2cc(=O)[nH]c3ccccc23)C(C)C)cc1Cl 41077040 SZVOEMMMZHXPNP-UHFFFAOYSA-N 429.904 4.641 0 40 IJAB CNS(=O)(=O)c1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)s2)C(C)C)cc1 48355865 RURVKQJBPDCOFC-UHFFFAOYSA-N 446.569 4.513 0 40 IJAB Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1 57425502 BLLFICFOLGKAEW-UHFFFAOYSA-N 435.574 4.570 0 40 IJAB O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2nnc(-c3ccccc3)c(-c3ccccc3)n12 57742646 CBBQUKIJPJTLIH-UHFFFAOYSA-N 447.420 4.687 0 40 IJAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)Nc1ccc(F)cc1 59109410 BZELLZKXHOVLBJ-UHFFFAOYSA-N 443.194 4.927 0 40 IJAB Cc1cc(C(=O)N2CCN(C(=O)Nc3ccc(OCc4cccs4)cc3)CC2)c(C)o1 69516908 GUGWSRNAGRESBL-UHFFFAOYSA-N 439.537 4.527 0 40 IJAB Cc1cc(C)n(-c2cccc(NS(=O)(=O)c3cc4ccc(Cl)nc4cc3F)c2)n1 72301197 PBZWQQBATYABJZ-UHFFFAOYSA-N 430.892 4.631 0 40 IJAB CC(C)(C)OC(=O)Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21 72328620 OREKYWCKMPBZPU-UHFFFAOYSA-N 441.890 4.534 0 40 IJAB O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2)C1 72330557 AOLNUQZENUMDSL-HOFKKMOUSA-N 431.555 4.923 0 40 IJAB Cc1ccc2c(-c3ccccc3)nc(N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc2c1 79060713 NLWNRSBDKXFQPZ-WYMPLXKRSA-N 427.420 4.688 0 40 IJAB COc1ccc(-n2c(CN[C@@H](c3c(C)nn(C)c3C)C(F)(F)F)nc3ccccc32)cc1 84011942 IXSHQNQEVWBOST-QFIPXVFZSA-N 443.473 4.778 0 40 IJAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc(-c4ccc[nH]4)cc3)[nH]c(=O)c2c1C 95461561 ATNXCEJAQMXKFI-AWEZNQCLSA-N 438.578 4.857 0 40 IJAB CCn1cc(Cl)c(C(=O)N2CCN([C@@H](c3ccccc3)c3cc(C)ccc3C)CC2)n1 96183707 CRFBNEQIPPXMEZ-DEOSSOPVSA-N 436.987 4.721 0 40 IJAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 107663489 MHKSBGUKFOFPGK-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220710181 ZVDKRPRHRZGIRG-INIZCTEOSA-N 448.894 4.851 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223131948 NMRXBXZIHBWGAC-MRXNPFEDSA-N 435.395 4.910 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC3=CCCCC3)cc2C)cc1 224208763 JKAQJSJIXWQWNR-UHFFFAOYSA-N 426.582 4.749 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3)c2)cc1 224502322 KEIRSNAPKYGWDX-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1 224532932 XEYZCPVCUWMOCQ-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 224674063 MNNJSLVENJETHI-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225234910 BKQSHIRINVVKCT-MSOLQXFVSA-N 448.966 4.807 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C(C)C 225502392 OYINVOZGWKYFHR-RPWUZVMVSA-N 447.608 4.692 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225517791 MNYDBSCUPJVUBP-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 225642247 LVCGXYZNERBDEN-HRAATJIYSA-N 434.939 4.580 0 40 IJAB C[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](OP(=O)(N4CC4)N4CC4)CC[C@H]32)CC1=O 299811005 DACUNLDRGUVBLL-ZKQZTBORSA-N 434.561 4.969 0 40 IJAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CN2CCOCC2)cc1 408563849 BDMUEAVHJSKYAW-UHFFFAOYSA-N 434.923 4.656 0 40 IJAB CCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1C 408622075 MJEVCLOELHZKGM-UHFFFAOYSA-N 434.867 4.608 0 40 IJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408630620 VVWPKFGQRZDFHS-DXERTFODSA-N 436.577 4.752 0 40 IJAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408686276 RHDIFYROKFBQOQ-PKOBYXMFSA-N 443.330 4.892 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 408693166 FCRJMUQJXCXVTF-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1 409138261 ZDXAUEPXPAROPQ-CIAFOILYSA-N 433.485 4.848 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 409393090 VGTRBIACPLUNQB-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 618115604 IFARSUUPZIGKGQ-FQEVSTJZSA-N 449.510 4.988 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)C(F)(F)F 800080 ZNQABLQXZXYSRN-GOSISDBHSA-N 442.478 4.968 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccc(F)c1 812010 BSGABLXOJRPPRU-UHFFFAOYSA-N 443.931 4.755 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cccc(C(=O)N[C@H](C)c3ccc(OC)cc3)c2)cc1 827188 OFVZVCOOEXHNFQ-QZTJIDSGSA-N 432.520 4.686 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)cc2c1 926765 OJHKREQTVZDISG-UHFFFAOYSA-N 448.615 4.972 0 40 IJAB Cc1ccc(C)c(N2CCN([C@H](c3cccs3)c3nnnn3C3CCCCC3)CC2)c1 1328352 UQUOJCAAMRFMPK-HSZRJFAPSA-N 436.629 4.768 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Br)c1OCC 2312894 VPNQLHDJCSKTED-YBEGLDIGSA-N 434.261 4.730 0 40 IJAB COc1ccc(-n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1Cl 2352959 DTNFKCLZTUZYPA-UHFFFAOYSA-N 449.942 4.880 0 40 IJAB CCOC(=O)c1sc2nc(C)nc(SCC(=O)N3c4ccccc4C[C@H]3C)c2c1C 3289215 ITCRHEOEVQDYBG-GFCCVEGCSA-N 441.578 4.555 0 40 IJAB CCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCC)c(OCC)c2)cc1 6811489 FJULKWXOVKWJBX-UHFFFAOYSA-N 425.485 4.965 0 40 IJAB COc1ccccc1CCNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O 8612858 LQULMOKKDLKQAD-UHFFFAOYSA-N 433.504 4.765 0 40 IJAB COc1cc(/C=C2\C(=O)N(CN3CCCCC3)c3cc(Cl)ccc32)cc(OC)c1OC 9420040 ZUWYNBOYJLGENK-ODLFYWEKSA-N 442.943 4.696 0 40 IJAB CCOc1cccc2cc([C@H](C)NC(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)oc12 9499069 JCVKCUXMVBLPFX-BTVKBFDZSA-N 438.568 4.731 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)c1 9510686 MGVKUPAFJCNSAV-NRFANRHFSA-N 432.863 4.990 0 40 IJAB COc1ccc([C@@H](CNC(=O)N[C@@H]2CCSc3c(F)cccc32)N2CCCC2)cc1 10037550 SXNLTJPLHRTJLR-NHCUHLMSSA-N 429.561 4.508 0 40 IJAB CC(=O)N(c1nc(CSc2nc3ncccn3n2)cs1)c1c(C)cc(C)cc1Cl 10074438 CSTLGWPIPAPQMM-UHFFFAOYSA-N 444.973 4.828 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 10449691 XTYBFJOJYJZRFT-KRWDZBQOSA-N 440.952 4.513 0 40 IJAB Cc1cc(N2CCCC2)ccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 11571738 FNDZPKGDANUGIS-RUZDIDTESA-N 427.548 4.575 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)O[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)o2)cc1 11644818 MLBCCAFWOPVTSN-ZDUSSCGKSA-N 432.398 4.570 0 40 IJAB CC(C)(C)C(=O)CNC(=O)c1ccccc1SCc1cc(Cl)cc2c1OCOC2 12902366 OGJKCSHDIWMZGX-UHFFFAOYSA-N 433.957 4.844 0 40 IJAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 12927099 DWZIKCOLPSXRLB-UHFFFAOYSA-N 433.291 4.973 0 40 IJAB CC(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)c1C 13004208 AQEZYXBQKDVOGL-LLVKDONJSA-N 425.710 4.775 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 13115497 HXBYXVQKWMOCFB-UHFFFAOYSA-N 435.524 4.808 0 40 IJAB CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)Cc3cccc(C)c3)s2)CC1 13625162 MTUKDOVVNOYUEM-UHFFFAOYSA-N 435.615 4.756 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 13648844 DDHBLVTXQABFEN-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716182 MMOHCUANFLLYSG-SFHVURJKSA-N 428.476 4.506 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C2CCCC2)cc1 14015938 MTKMYFWQPVYEFT-INIZCTEOSA-N 435.549 4.834 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 15536923 NGWQRVCUYDHBLO-UHFFFAOYSA-N 430.460 4.537 0 40 IJAB CCc1oc2ccccc2c1/C=C/C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 15577179 BMMXRSKNFPRGRU-PKNBQFBNSA-N 426.519 4.660 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@H]3C)c3ccccc3n2)cc1 16050416 FXFXUZOZQQZUQO-HDICACEKSA-N 432.520 4.857 0 40 IJAB CCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1 16611395 OWVAEQAOZDETGQ-UHFFFAOYSA-N 446.499 4.954 0 40 IJAB O=C(CSc1nc(O)cc(-c2cccc(Cl)c2)n1)Nc1oncc1-c1ccccc1 16841375 MSUFVQLOYOSTMV-UHFFFAOYSA-N 438.896 4.888 0 40 IJAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)N(C)c4ccccc4)nc23)cc1 16846076 CCZUTOJLXHZNAR-UHFFFAOYSA-N 435.574 4.726 0 40 IJAB COc1ccc([C@H]2N(C(=O)c3oc4ccc(C)cc4c3C)CCC[C@]23CCC(=O)N3)cc1 19220412 DTTWRVUHIYPSSX-RSXGOPAZSA-N 432.520 4.684 0 40 IJAB O=C(NCc1cccnc1)c1cc(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)no1 19339672 NQCOENBRKIZCTF-UHFFFAOYSA-N 445.350 4.686 0 40 IJAB O[C@@H](c1cccnc1)c1ccccc1N1CCN(Cc2ccccc2C(F)(F)F)CC1 19349175 HNFQMJQWTWWAJL-QHCPKHFHSA-N 427.470 4.504 0 40 IJAB O=C(c1ccco1)N1CCc2c([nH]c3ccccc23)C12CCN(Cc1ccccc1)CC2 19371900 CHEBDLWKDNCBRN-UHFFFAOYSA-N 425.532 4.951 0 40 IJAB CCCc1ccc(C(=O)N2CCC(c3nc(NC(C)C)ncc3-c3ccncc3)CC2)o1 19525477 PKGWJZWEFFBIPE-UHFFFAOYSA-N 433.556 4.924 0 40 IJAB CCOc1ccc(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1OC 19533847 STTSQCJGOJUBJH-QFIPXVFZSA-N 447.583 4.739 0 40 IJAB COc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccccc4F)C[C@H]23)cc1 19557756 AJLJHYAXYCFPMO-RGSZASNESA-N 444.550 4.965 0 40 IJAB O=C(C[C@H]1CCCO1)N1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1 19690407 XRYSXDSXNKLPEZ-OAQYLSRUSA-N 432.486 4.966 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1c[nH]c2ccccc12 19818297 WBOIVVNZQTVTDZ-XZOQPEGZSA-N 444.535 4.679 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 20466351 UOOTXJCACVIGDF-GVGXLFMHSA-N 448.692 4.816 0 40 IJAB biogenic,in-vitro Cc1cn2c(=O)cc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc2s1 20859424 WLLKNHXYVAQKRJ-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4cc(C)cc(C)c4)n3)o2)cc1 21721562 PGYXHNAXUUXJCE-UHFFFAOYSA-N 449.536 4.908 0 40 IJAB Nc1c(-c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(F)cc1 22037829 VFVOIKNODUINII-UHFFFAOYSA-N 441.554 4.578 0 40 IJAB CCn1cc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c(=O)c2cc(Cl)ccc21 22235011 KVFJAOWKUMPHDX-LBPRGKRZSA-N 433.733 4.928 0 40 IJAB COC(=O)c1occc1CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 24886236 FOQYUWMLQSDNGP-UHFFFAOYSA-N 426.881 4.711 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@H]1CCCN(Cc2ccccc2Cl)C1 30941525 AKUQGGYHKCKNHJ-FQEVSTJZSA-N 439.987 4.817 0 40 IJAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1 31349032 INNPWMHUTVSZCW-UHFFFAOYSA-N 447.482 4.566 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)N1CCC[C@@H]1c1nnc2ccccn12 31503244 HDAUYAFJHFDWNW-OAQYLSRUSA-N 428.561 4.916 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@@H]1C(=O)Nc2ccc(Cl)cc21 32073460 LUJCKGHYVIWIGL-GOSISDBHSA-N 428.847 4.662 0 40 IJAB CCOc1cc(/C=C/C(=O)Nc2ccc(OC)c(OCc3ccncc3)c2)ccc1OC 32833924 XLCJRWNFZAQGMS-UXBLZVDNSA-N 434.492 4.728 0 40 IJAB CSc1cccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)c1 33068207 UWLGGMFPAMIHIX-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB CCOc1cc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)cc(OCC)c1OCC 36408657 JXMSIDPGTLUYCH-RBBKRZOGSA-N 438.568 4.639 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)c1nc(N2CCCC2)ncc1Cl 40119547 VTFBUQSFQPKXGV-UHFFFAOYSA-N 431.323 4.916 0 40 IJAB COc1ccc(-c2cnc(SCC(=O)N3CCCC3)n2-c2cccc(Cl)c2)cc1 44087254 JJSHTQIZKRYRMB-UHFFFAOYSA-N 427.957 4.916 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)cc1 46078600 QPAFBJRTMTYZMA-UHFFFAOYSA-N 427.504 4.799 0 40 IJAB COc1cc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2Cc2ccccc2)ccc1OC(F)F 48339795 VZDGIQIFTZVYEM-FCHUYYIVSA-N 425.431 4.828 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CN1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 49403431 NSQSPCOFPSIGLY-UHFFFAOYSA-N 428.895 4.656 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1 69927524 WDHNVJQWBTVFFK-QHCPKHFHSA-N 434.536 4.524 0 40 IJAB O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)c(C(F)(F)F)c1 98072954 YPSKGGUHUWBSIQ-UHFFFAOYSA-N 428.657 4.600 0 40 IJAB CCCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccccc1 102344431 FOTQBDJFXVYFGN-DKKFBQAASA-N 439.533 4.752 0 40 IJAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102707319 UXQUZXKOZPXCFG-DNVJHFABSA-N 448.906 4.708 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccccc1Cl 138937640 ZXFPOSDGDILNKZ-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB CSc1cccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 220060582 WTRLGYUWFOPGDT-UHFFFAOYSA-N 442.562 4.606 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 223208059 HAROEMCNWUPXCA-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 223565216 ZYKUSVZISOFCKI-KRWDZBQOSA-N 449.016 4.958 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 223675548 RXZKFPDZKMXCAP-QFIPXVFZSA-N 426.626 4.852 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc2c(c1)OCO2 224033945 DSWQYMFMAZRUJZ-PKTZIBPZSA-N 432.549 4.904 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224154839 FNYKIBBWOXNQEW-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 224576867 WJHUUPQFEVIQLN-JOCHJYFZSA-N 438.549 4.900 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 224985850 AKELAWASXYFYOM-UHFFFAOYSA-N 444.940 4.937 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225276014 SYDDDNJUXMDFGV-OAQYLSRUSA-N 434.552 4.532 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225513899 IYYPTIIDUNLXKC-RXVVDRJESA-N 430.976 4.749 0 40 IJAB COc1ccc(NC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)c(OC)c1 225832098 UTYADMKQJYXVCC-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)c3ccccn3)[C@H]1CCCCC(=O)N2 257206340 BCXNBLCVFNXSCA-IPJJNNNSSA-N 431.458 4.505 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1S(=O)(=O)NC1CCCCC1 408677866 RZRXABFGMQDLLH-UHFFFAOYSA-N 436.961 4.520 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3cc(OC)ccc3OC)nc2-c2cccc(C)c2)cc1 408697666 KUISKRNORHQLSI-UHFFFAOYSA-N 444.491 4.521 0 40 IJAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12 408732589 SDOXRMMLZNZKJJ-JFWNMISASA-N 449.506 4.825 0 40 IJAB CCOC(=O)Oc1ccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408806836 BVZCAPNLKYZCBV-UHFFFAOYSA-N 447.920 4.955 0 40 IJAB CCOc1cc(OCC)c(C[C@@H]2SC(=O)N(CC(C)C)C2=O)cc1Br 409139287 CDIFJEVUNFYMTL-INIZCTEOSA-N 430.364 4.509 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2C)c1 409408414 CJFDTXQIJGMYOG-UHFFFAOYSA-N 434.627 4.674 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@H](Oc2ncc(Br)cn2)C1 575612071 IYUIKPXNLJPBQN-LBPRGKRZSA-N 446.132 4.621 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cncc3ccccc23)C1)C1(c2ccc(F)cc2)CCCC1 1848355680 FGCBWEMDDQDLAR-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB COC(=O)c1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1 644056 IXIPWNVUOJLCTF-UHFFFAOYSA-N 448.544 4.847 0 40 IJAB O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)s1 1518717 MEWPRTAKSOPHRW-UHFFFAOYSA-N 433.308 4.993 0 40 IJAB Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CCCc1ccccc1 2211951 DANZDZXVQLEFFT-UHFFFAOYSA-N 448.573 4.694 0 40 IJAB CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(Br)cc3)coc2c1 2213512 MTXBSOOIYWXLRF-LBPRGKRZSA-N 433.254 4.678 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 2648041 ZAGMJXTWXWQYKQ-PMACEKPBSA-N 444.531 4.598 0 40 IJAB Cc1cccc(CN2CCc3c(OCC(=O)N4CCCc5ccccc54)cccc3C2=O)c1 2716541 RKDMRRYYCOSMEG-UHFFFAOYSA-N 440.543 4.552 0 40 IJAB Cc1cc(SCC(=O)OCC(=O)NC2CCCCCCC2)c(C)cc1Br 3227658 YXSWNDDSWQEUSH-UHFFFAOYSA-N 442.419 4.930 0 40 IJAB O=C(COC(=O)c1ccc(Br)o1)Nc1cc(Cl)c(Cl)cc1Cl 3252348 DDEQMYQEEPCGLU-UHFFFAOYSA-N 427.465 4.798 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1 3293596 OBUYPXAUAOMPQY-UHFFFAOYSA-N 445.592 4.809 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1Sc1ccccc1 3416403 XDLNPURGXLFWPA-UHFFFAOYSA-N 433.577 4.964 0 40 IJAB Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1 4087866 IGFJJWWTICOTKD-UHFFFAOYSA-N 437.952 4.956 0 40 IJAB COP1(OC)=NP(OC)(OC)=NP(OC)(OC)=NP(OC)(OC)=N1 4552090 ARRVRWOAGUFPRU-UHFFFAOYSA-N 428.196 4.956 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)Nc3ccc(Cl)cc3)C(C)C)n2)cc1OC 6190536 LPRWXAUILCODBX-UHFFFAOYSA-N 430.892 4.850 0 40 IJAB O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccccc1SCC(=O)N1CCCC1 7983475 DAGJBHKXNMPCMC-UHFFFAOYSA-N 426.626 4.737 0 40 IJAB COc1ccc(-c2nc(-c3ccccc3)c(SCC(=O)NC3CCCC3)[nH]2)cc1OC 8595048 OVBPRVLRVQACAY-UHFFFAOYSA-N 437.565 4.912 0 40 IJAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1 8611282 NPWPPNSJELPFFC-UHFFFAOYSA-N 433.552 4.749 0 40 IJAB C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1 8777264 FRXWKYNNFKAYIP-CQSZACIVSA-N 432.863 4.726 0 40 IJAB Cc1oc2cc3oc(=O)c(CC(=O)NCCc4c[nH]c5ccccc45)c(C)c3cc2c1C 8790984 LTHNTJMCQHHRHM-UHFFFAOYSA-N 428.488 4.847 0 40 IJAB biogenic CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1 8831425 ZBGIVOHXDRWQSX-UHFFFAOYSA-N 447.560 4.782 0 40 IJAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1 8844996 UMBGRVGPMHXRFL-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB CCc1cccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)c1 9225768 FOAPCKOUOSUBQY-VWLOTQADSA-N 432.520 4.868 0 40 IJAB COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccccc1C 9250161 KDMMBPKHZOOFJF-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 9304804 AFWDDKDQDXUDBS-HSZRJFAPSA-N 445.471 4.765 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c(C)c3)s2)c(C)c1 9365237 IWWANANVBNMZML-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB O=S(=O)(Nc1ccc(Br)cc1Br)c1ccc(Cl)s1 9441899 VQVVWMPPLRZMAT-UHFFFAOYSA-N 431.558 4.727 0 40 IJAB CC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccccc1 9469567 XHXPPOJXYYACHC-UXHICEINSA-N 441.645 4.525 0 40 IJAB COc1ccc(-n2nnnc2S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1 9507708 BVFHLIFJXIKUFH-JOCHJYFZSA-N 445.548 4.760 0 40 IJAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 9634100 KYRNCDARCSGZDQ-ZIAGYGMSSA-N 433.913 4.851 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1c2ccccc2OC[C@H]1c1ccccc1 9711748 AGKHAQXKMPLPSW-FQEVSTJZSA-N 432.549 4.749 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9730144 QZJAIMQOKBWZOQ-UHFFFAOYSA-N 426.524 4.726 0 40 IJAB CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc2Oc2ccccc21 9827882 AFLRIOMBRCUIGH-UHFFFAOYSA-N 432.860 4.662 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3ccccc3c2=O)cc1 9845768 HYIBZRVIBUTZHW-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB CCc1ccccc1-n1c(SCc2ncc(-c3ccccc3)o2)nnc1N1CCOCC1 9945358 BZJNWORDBKXLOX-UHFFFAOYSA-N 447.564 4.614 0 40 IJAB CCCN1C(=O)[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21 10058809 GHXMODYLDSCOFK-JOCHJYFZSA-N 430.342 4.592 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(Br)c3)c2)cc1 10363420 WGVLZSILUUCLLS-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cn1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c2ccccc21 10558952 KGXVDQHSYIHTBP-UHFFFAOYSA-N 425.517 4.796 0 40 IJAB O=C(CCc1ccc(NCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)cc1)N1CCCC1 12144108 JAUUKCQAYPKCPM-UHFFFAOYSA-N 435.955 4.862 0 40 IJAB NC(=O)[C@H](Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)c1ccc(F)cc1 12268824 ILEVZOOGBKPIEY-LJQANCHMSA-N 440.450 4.670 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3nc(-c4ccccc4)oc3C)n2)s1 13108278 NOGXUWCDGKMJRM-UHFFFAOYSA-N 438.534 4.723 0 40 IJAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(Cl)c2cccnc12 13128579 ABCDXVTTZQZRDQ-UHFFFAOYSA-N 442.928 4.817 0 40 IJAB O=C(NC1CCCCCCC1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13610052 HWHPXVZTRRVKDG-UHFFFAOYSA-N 426.582 4.671 0 40 IJAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(Br)c(C(F)(F)F)c1 14071351 ZDTRJZFUFXVWEX-UHFFFAOYSA-N 441.247 4.776 0 40 IJAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14091750 ARJSEMZOLBDMQP-UHFFFAOYSA-N 430.961 4.590 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 15306026 XDAQSTPOPNUUKY-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 15729833 IVCSAVDYDHALLU-CYBMUJFWSA-N 449.985 4.765 0 40 IJAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccccc2Cl)c2cccs2)ccc1F 15780973 YNXJESBCEMJXMM-IBGZPJMESA-N 437.945 4.794 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(OC)c(Cl)c4)c3)nn12 16162656 QKIKRDUPEFOVOE-UHFFFAOYSA-N 427.917 4.638 0 40 IJAB COc1ccc(OC)c(N(CC(=O)Nc2c(C)cccc2C)c2n[nH]c(=S)s2)c1 16769662 NTVWLTCNUGMSFJ-UHFFFAOYSA-N 430.555 4.612 0 40 IJAB Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccccc1C(F)(F)F 17011240 YYELMONQATUGJF-UHFFFAOYSA-N 438.409 4.669 0 40 IJAB O=C(CCc1cccc(F)c1)NCCn1ncc(-c2ccncc2)c1-c1ccc(F)cc1 19293758 SUYWWXCPQAHQPY-UHFFFAOYSA-N 432.474 4.639 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CCCCC2)C1 19447246 MMGXXKZQWKDVMT-NDEPHWFRSA-N 447.623 4.862 0 40 IJAB COc1ccc2c(c1)c(CN1C[C@@H](c3ccccn3)[C@@]3(CCCCC(=O)N3)C1)cn2C(C)C 19454792 FGNMLYCEXFBVQF-WNCULLNHSA-N 446.595 4.654 0 40 IJAB CCn1ncc(CN2CCC[C@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c1C 19523949 CAVUZEUCCQYWHG-SFHVURJKSA-N 432.490 4.518 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(N)=O)CCN(C(=O)CCC3CCCC3)C2)cc1 19571603 UQBXDJARKAUSLJ-MHZLTWQESA-N 434.580 4.579 0 40 IJAB O=C(Oc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)c1ccc(Br)cc1 19631052 SJMYODHUCWPKCL-UHFFFAOYSA-N 440.249 4.619 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccc(F)cc2)cc1 19631925 HQELHRZVVHJRIU-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)CCC3CCCC3)C2)nc2c1CC(=O)N2Cc1ccccc1 19744469 TVMSAKHLDMGXDH-QFIPXVFZSA-N 446.595 4.551 0 40 IJAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1 20035132 RKWNCRSOIIZLBS-FQEVSTJZSA-N 430.548 4.845 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(Cl)cc2)n2c1nc1ccccc12 20675544 SMIIPADXEIEACA-NHCUHLMSSA-N 439.943 4.995 0 40 IJAB Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4ccc(C)cc4C)n3)o2)cc1 21721634 FFBJLMZCWRUDDB-UHFFFAOYSA-N 449.536 4.908 0 40 IJAB CCOc1ccc(CCC2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1 22131095 ONTLCKNYRORYFP-QFIPXVFZSA-N 440.609 4.623 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 22512207 GFFUVBCVQBHSSE-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)NC12CC3CC(CC(C3)C1)C2 27526647 VINLPWNGKMMLGL-UHFFFAOYSA-N 439.629 4.616 0 40 IJAB CCn1c(SCC(=O)c2ccc(F)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 32579314 KKYOLEAUIDEIBY-HXUWFJFHSA-N 440.544 4.539 0 40 IJAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccnn1Cc1ccc(Cl)cc1Cl 32810415 DALCHZKZQDQUHC-UHFFFAOYSA-N 448.335 4.921 0 40 IJAB COc1ccccc1NC(=O)COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1OC 33013158 RSBAGEMABGCMFQ-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB Cc1cc(NC(=O)[C@H](Sc2nnc(C3CC3)n2Cc2ccco2)c2ccccc2)no1 48355281 YDGYSMMMSXDRFO-LJQANCHMSA-N 435.509 4.565 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 57472629 XHCLBXFDXRRRGQ-UHFFFAOYSA-N 444.000 4.839 0 40 IJAB CC1CCN([C@@H](CNC(=O)Nc2cnc3c(cnn3C(C)C)c2)c2cccs2)CC1 58079574 JOHVKIBZDOQEGU-IBGZPJMESA-N 426.590 4.668 0 40 IJAB Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc(OCc2nccn2C)cc1 58370910 TZFWZFTYDHDSBV-UHFFFAOYSA-N 440.503 4.812 0 40 IJAB O=C1c2cccc3cccc(c23)C(=O)N1CCCC(=O)N1CCCCC[C@H]1c1ccco1 72290577 IQXCUVWHBZVLCO-NRFANRHFSA-N 430.504 4.953 0 40 IJAB Cc1cccc(CN2CCC[C@H](c3ccc4c(NCc5cccc(C)n5)n[nH]c4n3)C2)c1 72374473 RDVNDHTWTGNUGP-NRFANRHFSA-N 426.568 4.961 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)Cc3c[nH]c4ccccc34)n2)s1 72375299 ICJPKFRGWFRIIP-IBGZPJMESA-N 432.553 4.627 0 40 IJAB COc1ccc(C)cc1CC(=O)N1CCCC[C@H]1c1nc(C)ncc1-c1ccncc1C 72390702 DFGODWGDJDRLLW-QHCPKHFHSA-N 430.552 4.769 0 40 IJAB CCC(CC)C(=O)N1CCC(N[C@@H]2CCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 95979804 KICFIIUOFUOIHQ-VSKRKVRLSA-N 435.653 4.571 0 40 IJAB Cn1nc(-c2ccccc2)c([C@H](c2ccccc2)c2c(-c3ccccc3)[nH]n(C)c2=O)c1O 101579845 XFCYGEPIJXRQAI-OAQYLSRUSA-N 436.515 4.667 0 40 IJAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccccc4C)CC3=Nc3ncnn32)c(OC)c1OC 102674856 JHZXHPQSFUGVKS-OYHNWAKOSA-N 446.507 4.678 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 103718320 XXTYJLYHIDAXBR-JTQLQIEISA-N 428.113 4.748 0 40 IJAB C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc(Cl)cc1Cl 108944051 CIIWDGHRVHEGFS-BHGWPJFGSA-N 442.730 4.855 0 40 IJAB CCc1ccc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 222380462 OAXUVZZAAJCTHA-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223062458 MHQXJSXDEQPNKN-GOSISDBHSA-N 428.598 4.509 0 40 IJAB O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353734 GZFBUHJNSISFDJ-MUUNZHRXSA-N 449.554 4.711 0 40 IJAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223354011 QNGKPEPQYVWTRS-HHHXNRCGSA-N 444.575 4.542 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223469741 WAPYVABEFCGNOB-DNQXCXABSA-N 425.561 4.748 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 223587108 NMWJYBNJMMVFQF-JOCHJYFZSA-N 442.625 4.651 0 40 IJAB CSc1cccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)c1 224293429 SWIQRKCZLZBZRP-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224316684 ORPVHSZMRZBZKE-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 224533714 SKRIICMIKKAQFX-OVCLIPMQSA-N 442.924 4.801 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1F 224894894 NCLXRNKSVNOZCA-NMNUPHIUSA-N 436.556 4.687 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(Cc4ccccc4Cl)C3)ccc21 225119981 GDTDHGNLLJYMSM-INIZCTEOSA-N 429.973 4.587 0 40 IJAB CC(C)[C@H](C)NC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 225228213 CXHNKBLGTNKXSM-AWEZNQCLSA-N 443.396 4.734 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)cc2)n1 225295371 ODNVZFLAPHZNLZ-UHFFFAOYSA-N 435.915 4.524 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 225422252 UYQFRCDQTMPBJH-RTWAWAEBSA-N 426.626 4.603 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)c1 225640816 ZFQKFSVZYQDDRG-LEWJYISDSA-N 436.606 4.761 0 40 IJAB O=C(N1CCC(Cc2cccc3cccnc23)CC1)C1(c2ccccc2F)CCOCC1 257277228 NWYQNNOLMRJWIC-UHFFFAOYSA-N 432.539 4.903 0 40 IJAB O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 260572570 DYJSFTCYONWDQR-WTOJCKNJSA-N 439.364 4.713 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408535793 WLYWUIQKYPKOPU-IBGZPJMESA-N 442.968 4.841 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)ccc21 408611128 RUMCDJDJZHOOTI-SFHVURJKSA-N 449.576 4.916 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)ccc1C)C1CCCCC1 408618261 DXFLHKZRWVRKCL-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB O=C(O)/C(=C/c1cc2c(cc1Cl)OCO2)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408635014 WMOSVYMVIYGMNS-UUASQNMZSA-N 436.276 4.725 0 40 IJAB Cc1cccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)Nc4ccc(C)cc4C)c3)CC2=O)c1 408641768 MSPAVBBROSBRIH-NRFANRHFSA-N 441.531 4.856 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(C)c1 409101445 XSSOTJQFDLOTAZ-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB Cn1ccnc1[C@H](NC(=O)N1CC[C@H](Oc2ccccc2Cl)C1)c1ccc(Cl)cc1 502630145 INRZTKDPHVHYEE-FXAWDEMLSA-N 445.350 4.679 0 40 IJAB CCCCC(=O)N1CCCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1 643561133 SDFPWLRPRAXFCD-HSZRJFAPSA-N 436.596 4.951 0 40 IJAB Cc1ccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc1 643583694 HTQLDIWSTICMBW-UHFFFAOYSA-N 435.612 4.968 0 40 IJAB Cc1ccc(CCC(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc1C 1565522940 CNOWBXDCFHXVGT-UHFFFAOYSA-N 438.587 4.910 0 40 IJAB CN1CCN(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)[C@@H](c2ccccc2)C1 1666170012 MLRHMNXFTJBTDQ-HSZRJFAPSA-N 442.968 4.810 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccc3ccccc3n2)C1 1848351726 RLYIKWKWKYMVSC-QFIPXVFZSA-N 439.563 4.610 0 40 IJAB COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2cccc3cccnc23)cc1 646769 OBCIXTGXUKFPGC-UHFFFAOYSA-N 432.501 4.588 0 40 IJAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 1378170 AJNGRHIMHVXONW-FQEVSTJZSA-N 425.916 4.703 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F 1404997 ZDHALWSDZOCQBX-UHFFFAOYSA-N 427.304 4.522 0 40 IJAB COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cccc(Cl)c1Cl 1794935 SICBDUNFXZZNJJ-HXUWFJFHSA-N 449.334 4.724 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2Cc1ccc(OC)cc1 2690311 XIBANUFUWLDUFZ-UHFFFAOYSA-N 427.500 4.997 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(Nc1ccccc1)c1ccccc12 2692317 OOPYHIXBTDXPHU-UHFFFAOYSA-N 435.896 4.507 0 40 IJAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 3225376 KBRZEPVXBLXYAF-UHFFFAOYSA-N 447.534 4.931 0 40 IJAB Cc1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3266610 LWDSJSOHINMECY-UHFFFAOYSA-N 429.398 4.948 0 40 IJAB CCCOc1ccc(/C=C2/N=C(c3ccc(OCC)c(OCC)c3)OC2=O)cc1OC 3316552 LNVXGKBDKBYWQR-QGOAFFKASA-N 425.481 4.626 0 40 IJAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)Nc3ccc4oc(=O)ccc4c3)c(C)c12 8764434 WQAMGRKLOWQZCY-UHFFFAOYSA-N 429.428 4.752 0 40 IJAB biogenic COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cc(C)cc(C)c3)cs2)cc1 8851571 RETOWOXPOXWCMX-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB COc1ccc(C(=O)Oc2ccc([C@@H]3NC(=O)c4c(sc5c4CCCC5)N3)cc2)cc1 8874810 KPLPTGSLPISCEZ-OAQYLSRUSA-N 434.517 4.709 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)NCCc1ccccc1 8884460 VPCXXXKIZVAOTQ-UHFFFAOYSA-N 426.438 4.859 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H](C)CCc4ccccc4)c(=O)c23)s1 8943345 BTXQHJJCQZNISP-HNNXBMFYSA-N 437.590 4.632 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(C)c(C)cc3C)ccc21 9167593 ZSTJXEVTNQTQBU-UHFFFAOYSA-N 430.570 4.574 0 40 IJAB Cc1cccc(C)c1OCCOc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1 9191230 OCFYZJMYUIHYKR-XQNSMLJCSA-N 442.540 4.532 0 40 IJAB COc1ccc2c(C)cc3nnc(S[C@@H](C)C(=O)N4c5ccccc5C[C@@H]4C)n3c2c1 9221055 HYUGQLJNOOGNNT-HOTGVXAUSA-N 432.549 4.658 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3C)CC2=O)cc1 9234540 HRKJYLAAXTYNGJ-LJQANCHMSA-N 427.504 4.547 0 40 IJAB COc1ccc(CC(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccc(OC)cc2)cc1 9353309 OICJJRPGILLKPY-UHFFFAOYSA-N 442.515 4.630 0 40 IJAB CC(C)Cn1c(SCc2cn3ccsc3n2)nc2sc3c(c2c1=O)CCCC3 9373576 ROGAIOYMYXJJSZ-UHFFFAOYSA-N 430.624 4.994 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3O)n2CC(C)C)cc1 9615083 IAKRELFKSDYFLM-UHFFFAOYSA-N 430.961 4.999 0 40 IJAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9642232 UPCAAGPGMQPXRJ-JOCHJYFZSA-N 429.907 4.920 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O 9666254 FKDNXRMUKAGCHP-UHFFFAOYSA-N 449.963 4.756 0 40 IJAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N[C@H]1CCSc2ccccc21 9714879 VJBKBLKIEYPEGK-FQEVSTJZSA-N 429.545 4.969 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)c1C 9715520 CJPNNGGZWAJPPY-UHFFFAOYSA-N 437.547 4.514 0 40 IJAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1 9855605 KWEZGXADACQKJT-UHFFFAOYSA-N 428.463 4.573 0 40 IJAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1 9906678 AYMGLZXXVOSLTN-MRXNPFEDSA-N 445.548 4.725 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 10060250 PMMGNIYWLHFDQO-QFIPXVFZSA-N 426.925 4.637 0 40 IJAB COc1ccc(OC)c2c1CN(c1ncnc3sc(-c4ccccc4)c(C)c13)C[C@@H]2O 10215909 XDKIOQUYLBCCMG-KRWDZBQOSA-N 433.533 4.738 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1 10217561 HNDFUCKQRFGFCU-UHFFFAOYSA-N 429.567 4.502 0 40 IJAB CC[C@H](Oc1ccc(OC)cc1)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241737 ZQEMCYIGKYBWBA-GOTSBHOMSA-N 446.551 4.535 0 40 IJAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)C3CCCCC3)n2)cc1OC 12442230 YBWHNNKZJSLAOY-UHFFFAOYSA-N 426.542 4.840 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)c1 12759814 KIMDKRROLHJJTG-JPYJTQIMSA-N 430.552 4.753 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1nc2ccccc2s1 12904270 RRHQROHHZMROKB-UHFFFAOYSA-N 447.545 4.927 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12992995 WXKYPTJUCKDAHU-HNNXBMFYSA-N 447.862 4.656 0 40 IJAB O=C(CCc1nc2ccccc2s1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1 13003957 SWROBEWNUNKJBA-UHFFFAOYSA-N 447.526 4.982 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2cccc(Cl)c2C)cc1 13673402 JGVXLLCEEGHATG-UHFFFAOYSA-N 442.968 4.815 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 13720533 QVGNWBMEMQAXCN-UHFFFAOYSA-N 444.362 4.782 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2C)c1 14155280 DEGTVAXFNMQQKX-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB COc1ccc(Cl)cc1NC(=S)NC(=O)c1cc(Br)cc(C)c1OC 14269673 PLQIDYWBDIKAPM-UHFFFAOYSA-N 443.750 4.555 0 40 IJAB Cc1ccc(Cn2nc(C)c(NC(=O)COCc3cc(-c4ccc(F)cc4)on3)c2C)cc1 15679201 ISYVSQOZOREMIT-UHFFFAOYSA-N 448.498 4.806 0 40 IJAB C/C=C/c1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc(OC)c1OC 16263272 NWIPEDDJMAVTLY-XJDXJNMNSA-N 425.916 4.643 0 40 IJAB COc1ccc(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)cc1OC 16363487 DBMWLIGXFNAHKQ-UHFFFAOYSA-N 439.475 4.578 0 40 IJAB COCCn1c(SCc2nc(-c3ccc(Cl)cc3)oc2C)nc2ccccc2c1=O 16840557 HJEWRPAEKLQOMC-UHFFFAOYSA-N 441.940 4.952 0 40 IJAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2csc(-c3ccccc3)n2)CC1 17365832 GCDMFSNMACMQGV-UHFFFAOYSA-N 426.973 4.858 0 40 IJAB CC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 19084737 GJXKBNCALZVQPX-UHFFFAOYSA-N 444.535 4.585 0 40 IJAB O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12 19374017 HJFCLLYJXCLLNU-UHFFFAOYSA-N 443.507 4.835 0 40 IJAB CC(C)n1c(CN2CC[C@@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)nc2ccccc21 19702122 WMOHLRWMLKZBHJ-QGZVFWFLSA-N 447.608 4.918 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCCN3Cc3nc4ccccc4n3CC)nc21 19741005 UKNGRPLODQZAET-QFIPXVFZSA-N 446.599 4.571 0 40 IJAB Cc1nc([C@@H]2CCN(Cc3ccc(Cl)c(F)c3)C2)ncc1C(=O)Nc1ccccc1F 19758029 YHMYHWNPYQBRHS-MRXNPFEDSA-N 442.897 4.958 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccc4c(c3)CC(C)(C)O4)C2)ncc1C(=O)N1CCCCC1 19763353 ZAGZVZIJUGTULT-NRFANRHFSA-N 448.611 4.504 0 40 IJAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)o1 19928467 UEKPWCFBFYJADG-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)C1 20049391 UFXDMQKMCIDSMB-SFTDATJTSA-N 426.626 4.956 0 40 IJAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1 20152667 DMXKYHOZNIRWTG-UHFFFAOYSA-N 430.913 4.618 0 40 IJAB CCc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1 20197114 PNKRPOGDTILFOS-UHFFFAOYSA-N 432.343 4.716 0 40 IJAB O=C(NCCCc1ccc(F)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20492862 MVHQEAHHQPZSSR-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 20528692 ZGRDBKDLDAXHBI-LICLKQGHSA-N 439.559 4.863 0 40 IJAB CSCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)Nc1nc2ccccc2s1 20734275 MMYGWPOPXCJLOW-OAHLLOKOSA-N 425.535 4.533 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccc(F)cc3)cc2c1C 21150933 ICZUXKZYICQSCH-LJQANCHMSA-N 431.485 4.583 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)[C@H]3CCCN(c4ccc(C)cc4)C3)C(C)C)n2)cc1 22256145 GFZWYYPQBRCENI-NRFANRHFSA-N 448.567 4.707 0 40 IJAB Cc1ccc(-n2c(C)nc3ccc(NC(=O)COc4ccccc4Cl)cc3c2=O)cc1 22498163 QVYRPDCJMPVLBJ-UHFFFAOYSA-N 433.895 4.673 0 40 IJAB O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCC(c2nnc3ccccn23)CC1 23695956 SYTUHDAYPHZUOT-QHCPKHFHSA-N 428.561 4.969 0 40 IJAB COc1ccc([C@@H](C)N(C)C(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1 32752819 HNCIJZIJNMVPFZ-CQSZACIVSA-N 428.330 4.785 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1C 32945505 KNGNSQYYBREKAH-UHFFFAOYSA-N 433.580 4.760 0 40 IJAB Cc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)NC(=O)CO5)c23)cc1 33466849 QEXBHDADZXISSO-UHFFFAOYSA-N 447.541 4.973 0 40 IJAB Cc1ccc(Cl)c(OCc2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1 33615966 LTPOHKLPRMIVLR-UHFFFAOYSA-N 449.761 4.940 0 40 IJAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1C 33715480 VHMVCKBLEBKFRU-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)ccc1Cl 33787431 FDIQNIJZEDAOES-QMMMGPOBSA-N 442.151 4.606 0 40 IJAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cc(C)n(C(C)C)n3)nc12 38508316 QBCPUQIEMQIJLE-UHFFFAOYSA-N 435.553 4.941 0 40 IJAB Cc1cn2c(=O)cc(COc3cc(NC(=O)c4cccc(Cl)c4)ccc3C)nc2s1 41077361 QLQDOJFUZVSMMD-UHFFFAOYSA-N 439.924 4.858 0 40 IJAB COc1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 44883957 DBWWNHNFYNICAT-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cc(C)ccc5C)CC4)nc23)cc1 56987118 OISWBHHYVPYYTC-UHFFFAOYSA-N 446.576 4.604 0 40 IJAB CC(C)(C)c1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1 64775209 RZDGYRMORXBKFQ-UHFFFAOYSA-N 447.413 4.858 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccccc4C)no3)c(C)c2c1 71761896 FSZWQRLVPWQXTF-UHFFFAOYSA-N 425.510 4.797 0 40 IJAB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)c1 72265274 USVVOJOLVWMFOF-VWLOTQADSA-N 428.532 4.549 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)n1 72374873 QZCIHMARJHJRHC-HXUWFJFHSA-N 444.535 4.628 0 40 IJAB O=C(NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)c1cc(Br)cs1 96120402 OECFMEDCBCSERT-UHFFFAOYSA-N 447.354 4.539 0 40 IJAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccccc1Br 96900966 VEXWSQLOOOOVTC-UHFFFAOYSA-N 449.924 4.932 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3cc(C)no3)CC2)cn1 100743838 WOSVBTIRJRDXFE-KDURUIRLSA-N 433.556 4.971 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(C)c1 220251533 NQZMCKZNHULINV-CQSZACIVSA-N 429.369 4.712 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@@H](Cc4cccn5ccnc45)CC3)CCOCC2)c1 221972826 XVMXRADPNRZGFG-HSZRJFAPSA-N 445.607 4.871 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 222459599 LTFNEXUDIZAXAP-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 223066954 IBZMTHUGSXJSMB-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223355656 WJDJWCLLFRNCCG-GOSISDBHSA-N 427.759 4.743 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1cccnc1)c1ccccc1 223419399 AJVKPUQVVNSHRM-QHCPKHFHSA-N 435.955 4.777 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1Cc1ccco1 223527463 PARVLEFNDZTPRE-BJKOFHAPSA-N 443.576 4.709 0 40 IJAB CC1(C)CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2O1 223661927 ZZKCJQWRMRNLBH-UHFFFAOYSA-N 442.581 4.654 0 40 IJAB O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224066950 QPZMZDWMJKSCGH-XEKQOVJPSA-N 439.364 4.713 0 40 IJAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)c1 224835046 ARYXUBDYWGGVFS-FCHUYYIVSA-N 436.581 4.832 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 225235836 QAXJXOCKTCJWSC-RBUKOAKNSA-N 428.548 4.660 0 40 IJAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(N)cc1Cl 227158590 PNZBHMWUGXRYQW-UHFFFAOYSA-N 448.542 4.773 0 40 IJAB CCOc1ccc(CN2CCC[C@@H]([C@@H](NC(=O)CC(C)C)c3ccccn3)C2)cc1OC 227306683 LXHUPULAFYZTFM-QFQXNSOFSA-N 439.600 4.605 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1)[C@H]1CCCO1 247485360 KMZXNDXAHDIQCF-YHYVQYDKSA-N 448.394 4.637 0 40 IJAB CCc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 260591894 MXXXSJASESHJTP-QZTJIDSGSA-N 430.614 4.578 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)cc1 408661023 ANPPCXDDMJWSBS-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB COc1ccc(-c2nc(Nc3cccc(Cl)c3Cl)sc2CC(=O)O)c(OC)c1 408887314 PKNQMMCOAGZBKB-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB CCOc1ccc(NCc2cc(I)c(OCC)c(OC)c2)cc1 409120447 VSMQUFFPKVJLGR-UHFFFAOYSA-N 427.282 4.709 0 40 IJAB COc1cccc(-c2ccc3c(c2)O[C@H]2CN(CCCc4ccccc4)C[C@H]2N(C)C3=O)c1 514290206 VTANEDZDTSWHJX-VPUSJEBWSA-N 442.559 4.512 0 40 IJAB biogenic,in-vitro Cc1cnc(N=c2cncc(C3CCN(Cc4ccc5c(c4)CC(C)(C)O5)CC3)[nH]2)s1 2037834741 JNGZOMQGPBKJBO-UHFFFAOYSA-N 435.597 4.500 0 40 IJAB CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1c(OC)ccc2ccccc12 641194 RNLLDTQWLQTKQM-HSZRJFAPSA-N 447.560 4.679 0 40 IJAB CC(C)OC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CC[C@@H](C)C2 650178 CAJLJXBJPMKUGL-CYBMUJFWSA-N 425.506 4.797 0 40 IJAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 2091762 JAXYCCAROQZPCI-FQEVSTJZSA-N 437.492 4.800 0 40 IJAB biogenic CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)C1=O 2153724 MFKUYGGSTLGCGH-JYFHCDHNSA-N 429.564 4.742 0 40 IJAB biogenic COc1ccc(-n2c(N)c(C(=O)N[C@@H](C)c3ccccc3)c3nc4ccccc4nc32)cc1 2310134 ZWEXRVVWWQFTCG-INIZCTEOSA-N 437.503 4.656 0 40 IJAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1 3259571 DQIMXBBKOCNVEZ-UHFFFAOYSA-N 439.375 4.639 0 40 IJAB Cc1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)c1Cl 3302887 UDEXLKRDJBQVDJ-UHFFFAOYSA-N 442.759 4.658 0 40 IJAB COc1ccc(CCNC(=O)CSc2cc(C)c(Br)cc2C)cc1OC 3418527 GXQSNQUQWLSARA-UHFFFAOYSA-N 438.387 4.534 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3)cc2c1 6090245 OPZNJXDIQDQTQO-UHFFFAOYSA-N 444.560 4.721 0 40 IJAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCCc2ccccc21 8670910 OBEMRKYCAAVCHH-QHCPKHFHSA-N 442.567 4.510 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(Cl)cc(Cl)c2)c1 8694177 FLAVGAKXUAJBMD-UHFFFAOYSA-N 435.760 4.930 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(Br)cc3)o2)c1 8758631 MQUITKWKCIGAKW-GFCCVEGCSA-N 446.326 4.821 0 40 IJAB O=C(Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)NCc1ccc(Cl)cc1 8851903 NLTPBDZQCIFOPU-UHFFFAOYSA-N 449.960 4.525 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)c1ccccn1)Nc1ccc(Cl)c(C(F)(F)F)c1 9257073 XKUXXKRLKDTODM-UHFFFAOYSA-N 437.805 4.628 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 9379109 JMPXBXGJSIFPNH-LJQANCHMSA-N 449.605 4.950 0 40 IJAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)C1 9445357 ATJGCCUEQJQMSG-CYBMUJFWSA-N 427.353 4.666 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3nc4ccccc4[nH]3)[C@H]2c2ccccc2)cc1 9468571 YPSRVNBEHQXKRB-HYBUGGRVSA-N 440.503 4.695 0 40 IJAB O=C(CSc1nnc2ccccn12)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 9502785 WZOZYNRNHKRSGH-UHFFFAOYSA-N 448.573 4.631 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OCC(=O)Nc4ccccc4OC)ccc3c2=O)cc1 9575317 ABWSYGQHTNJDJE-UHFFFAOYSA-N 445.471 4.803 0 40 IJAB biogenic CCOc1ccc2nc(NC(=O)Cc3csc(NC(=O)c4ccccc4)n3)sc2c1 9627786 PVAILRZAVCSHEU-UHFFFAOYSA-N 438.534 4.585 0 40 IJAB CC(C)n1ncc2c(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc(-c3ccccc3)nc21 9790144 BYLYWOKLAASVJQ-HSZRJFAPSA-N 443.551 4.839 0 40 IJAB CCCCc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(CCCC)C3)cc2)cc1 10461807 IHHRRHWBNDDWPR-OAQYLSRUSA-N 435.568 4.869 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)N[C@H](C)CC)c(Br)c1 10684203 CXAGNLUBOBVNEU-CQSZACIVSA-N 433.346 4.557 0 40 IJAB CC(C)N1CCc2c(sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2C(N)=O)C1 11667756 PKSAVONHHOSKTL-UHFFFAOYSA-N 435.549 4.658 0 40 IJAB COc1ccc(NC(=O)Cc2csc(-c3ccc(OC(F)(F)F)cc3)n2)c(OC)c1 11865881 VIUGLSLXTJSKAX-UHFFFAOYSA-N 438.427 4.907 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 12137715 KKFCMLXLDOJLNQ-UHFFFAOYSA-N 441.325 4.760 0 40 IJAB CC1(C)Cc2c(c(-c3ccco3)nc3oc4c(=O)n(CCc5ccccc5)cnc4c23)CO1 12321944 TXYLGZORIRPSGE-UHFFFAOYSA-N 441.487 4.892 0 40 IJAB CC(=O)c1ccc(OC[C@H](O)Cn2c([C@@H](C)Oc3ccccc3)nc3ccccc32)cc1 12551519 CRNPRMDZKNVWFO-TZIWHRDSSA-N 430.504 4.819 0 40 IJAB O=C(COc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 12565166 YOIWYXKTWBHLEJ-UHFFFAOYSA-N 447.804 4.505 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cc(F)cc(F)c1)CC2 12751759 RNKFJNRVFNETMU-QHCPKHFHSA-N 444.503 4.630 0 40 IJAB O=C(Nc1ccccc1)c1ccc(CN(c2nccs2)S(=O)(=O)c2ccccc2)cc1 12769088 NQHZMNJOWFOVMK-UHFFFAOYSA-N 449.557 4.791 0 40 IJAB CC[C@@H]1c2ccsc2CCN1C(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S 12794192 LJXSHAKCIKZZNY-QGZVFWFLSA-N 428.583 4.604 0 40 IJAB Cc1ccc(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 12852731 SUYPZZDCYPSSLG-HRFSGMKKSA-N 447.579 4.665 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4c(F)cccc4F)ccc32)cc1 13583708 HZCFDNSDTKBBMK-UHFFFAOYSA-N 442.487 4.667 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccc(C)cc1)S(C)(=O)=O 13713876 RRMAINAZSRHDOV-KRWDZBQOSA-N 448.894 4.851 0 40 IJAB CN(CC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1ccc(-c2ccc(Cl)cc2)o1 14184945 CYVBQVNRTKIWDY-UHFFFAOYSA-N 437.927 4.797 0 40 IJAB COc1cc(OC)c(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)cc1Cl 14261029 PZDPURCAHJCXLB-UHFFFAOYSA-N 436.899 4.867 0 40 IJAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCCc1nc2ccccc2s1 14570264 CKFMQUCXCLYBTD-UHFFFAOYSA-N 440.956 4.558 0 40 IJAB COc1ccc(NC(=O)c2sc3c(c2C)[C@H](c2ccc4c(c2)OCO4)CC(=O)N3)cc1 15106674 CKOQERWTXYSERI-INIZCTEOSA-N 436.489 4.520 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Oc1ccc(Br)cc1Cl 15656858 RAMQCNHEBDOVTM-UHFFFAOYSA-N 438.126 4.525 0 40 IJAB CCOc1c(Br)cc(Br)cc1CNCc1ccc2c(c1)OCO2 16688081 JUKBKBBQXNHEFY-UHFFFAOYSA-N 443.135 4.629 0 40 IJAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1 16752298 OSZRFOIREHWQTR-QHCPKHFHSA-N 435.520 4.680 0 40 IJAB O=C(NCc1ccncc1)c1cc([C@@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)no1 19292917 ZUNBFZSHAJXLFP-QGZVFWFLSA-N 445.350 4.686 0 40 IJAB COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2F)C1 19568947 RCCXDFAGLGPRER-NLFFAJNJSA-N 433.527 4.613 0 40 IJAB CC(=O)N1CCCCC[C@@H]2N(C(=O)Cc3csc(C)n3)[C@H](c3ccccc3)C[C@@]21C 19713551 ZGZMNVULRHVJTB-FIXSFTCYSA-N 425.598 4.517 0 40 IJAB O=C(Nc1ccc2c(c1)N(C(=O)c1cccnc1)CCC2)c1cccc(Br)c1 19819149 VQLKMHFAAJIXSS-UHFFFAOYSA-N 436.309 4.689 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1OC 20457151 LLSPZKYGNRTMCX-KRWDZBQOSA-N 442.581 4.839 0 40 IJAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccccc3F)N2C1=O 21936177 OLGBDXNXSOGKNQ-MOPGFXCFSA-N 438.528 4.735 0 40 IJAB Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3nnc(Cc4ccccc4)s3)c12 22240429 FSZFMJLKOXBSEQ-UHFFFAOYSA-N 433.518 4.954 0 40 IJAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2cccc3ncccc23)s1 23341277 SIGYWBHFVLADGV-ZDUSSCGKSA-N 437.550 4.958 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc(F)cc1Cl 26089768 VNFAZHZWQMHWOU-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB CCOc1cc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)ccc1OC 32812029 WCHPTRUKIMOVSM-HZHRSRAPSA-N 443.499 4.826 0 40 IJAB COc1ccc(-c2csc(NC(=O)C[C@@H](NC(C)=O)c3ccccc3Cl)n2)cc1 32922335 HUJVCTCZVJQSOO-GOSISDBHSA-N 429.929 4.678 0 40 IJAB CCCN1CCc2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(O)c2C1 33287193 LYRSWYUKKSYGHG-UHFFFAOYSA-N 430.961 4.859 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)c1 34895563 USJLSCRXQWMOEE-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC[C@H](C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)s1 35310827 ONFNCARTTVDCSS-AWEZNQCLSA-N 426.567 4.921 0 40 IJAB CC[C@H](C)c1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Br)c1 42783079 JXUIUTOZDVTVJG-NOLJZWGESA-N 442.350 4.804 0 40 IJAB CCc1cc(NC(N)=S)cc(C)c1NC(=O)c1cc(Br)ccc1Cl 45890581 SNRVUZFOSGBZDN-UHFFFAOYSA-N 426.767 4.881 0 40 IJAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N(C)[C@@H](c3ccccc3)c3ccccn3)c12 48264010 OSXSWKJDTYHVFS-DEOSSOPVSA-N 437.503 4.793 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)NC[C@H](c2c(F)cccc2Cl)N(C)C)cc1 58169368 OMDLYRIAJHRZTJ-OAQYLSRUSA-N 445.922 4.696 0 40 IJAB Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1 63308092 AECDBHGVIIRMOI-UHFFFAOYSA-N 439.563 4.916 0 40 IJAB in-vitro CNc1nc2c(s1)[C@@H](c1cccc(OC)c1OCc1ccc(Cl)cc1)CC(=O)N2 66091346 ZFZMKWLCRNAVEF-OAHLLOKOSA-N 429.929 4.900 0 40 IJAB O=C(CC1CCCC1)N1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72371407 ZDKAOSXDAPHBFD-QGZVFWFLSA-N 435.490 4.946 0 40 IJAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 77177404 MGXZNWHLJVOSMG-LJQANCHMSA-N 447.539 4.609 0 40 IJAB CC(C)[C@@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccccc1 95947437 QYMUGBWLWFWGPT-XMMPIXPASA-N 425.536 4.801 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)N2CCCC2)c2ccccc2O3)cc1 96053222 LIMRHUFWHFKOQU-JOCHJYFZSA-N 434.580 4.609 0 40 IJAB C[C@H]1CN(C(=O)c2cc(-c3csc(Cc4ccccc4)n3)n3ccccc23)C[C@@H](C)O1 96154872 LCRDNAZUFNLXOR-HDICACEKSA-N 431.561 4.903 0 40 IJAB O=C(c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 102795514 IRPULAJQASJBJI-SCTDSRPQSA-N 445.445 4.899 0 40 IJAB COc1ccc(NC2=C[C@@H](c3ccccc3)N(c3ccc(OC)c(OC)c3)C2=O)cc1OC 103753679 ZTIGBJUBGVOTDW-NRFANRHFSA-N 446.503 4.805 0 40 IJAB C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]1[C@H]2C 118936278 IVURHZJIYJKPLX-IOAUMHFXSA-N 432.645 4.765 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1cc(F)ccc1F 222967594 BSPRHEIFKNSQNL-UHFFFAOYSA-N 448.878 4.622 0 40 IJAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccco1 223337140 VIUDXXPQAYBSDY-GOTSBHOMSA-N 430.533 4.647 0 40 IJAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223453912 SYWWWLXJLWCMMM-DNQXCXABSA-N 425.561 4.748 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1-c1nccs1 223847303 UZMBMSVCLTXEKY-LEWJYISDSA-N 447.589 4.828 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224234682 SLBLAYTZZDYTGJ-MRXNPFEDSA-N 440.952 4.757 0 40 IJAB CN(Cc1ccc(C(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224433246 JBXULGYPFLRLAA-UHFFFAOYSA-N 447.000 4.781 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2C)c1 224828997 CIQFKESDILDHSZ-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB COc1ccc(-c2cnc(CCC(=O)Nc3ccccc3Br)o2)c(OC)c1 224867385 FGBLNRZZOYSEBP-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB CCOc1ccccc1CCCNC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225581729 UMCACQMAEJAMJA-UHFFFAOYSA-N 432.967 4.839 0 40 IJAB Cc1cc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1N1CCCC1=O 225587133 UJMMDXGMQZVIRD-UHFFFAOYSA-N 443.950 4.765 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225669579 KDGCPYIHDKBUIU-FQEVSTJZSA-N 445.003 4.997 0 40 IJAB CN(C(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 225863600 KZDGMTADHLXXPH-UHFFFAOYSA-N 440.952 4.758 0 40 IJAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 225938492 VNAKHRAZUJRDNB-UHFFFAOYSA-N 443.926 4.872 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCN(C(=O)c3cc4cc(F)ccc4n3C)C2)n1 257269280 MPIBYEXGRKYKRQ-MRXNPFEDSA-N 447.489 4.928 0 40 IJAB CCn1cc(CN2CCC(c3cncc(Nc4ccccn4)n3)CC2)c2cc(OC)ccc21 257335359 YJVKTQFQFKIJIM-UHFFFAOYSA-N 442.567 4.978 0 40 IJAB COc1cccc(C(=S)N2CCN(C)CC2)c1OCc1ccc(Cl)c(Cl)c1 408578122 VTDJXNOZRVBCPY-UHFFFAOYSA-N 425.381 4.504 0 40 IJAB Cc1ccc(N(C)C(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1C 408974270 DROUMBPAKODBCP-UHFFFAOYSA-N 441.512 4.990 0 40 IJAB CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)N(C)C1=S 409032650 CVSAGXWUWHSHSQ-BOPFTXTBSA-N 449.345 4.587 0 40 IJAB CCN(CC)C(=O)CN1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 409212548 QPTLFOPIVREPBH-AQTBWJFISA-N 446.613 4.892 0 40 IJAB O=C(CCc1ccc(Cl)cc1Cl)NC1(c2nc(C3CCCC3)no2)CCOCC1 585141873 HFRBYTXTHCFBHT-UHFFFAOYSA-N 438.355 4.789 0 40 IJAB O=C(c1cc(-c2ccccc2F)[nH]n1)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 2037724449 XLNFKQOMXLVMNY-JOCHJYFZSA-N 434.446 4.911 0 40 IJAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1 870495 GMJORSROMHCREX-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cc2ccccc2cc1O 896781 IXTFPABAYSYSBP-UHFFFAOYSA-N 444.560 4.501 0 40 IJAB CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(N2CCCCC2)cc1 949618 NSHKSSCLBOOMNI-UHFFFAOYSA-N 433.508 4.932 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1C 1357326 KRTHVKUDNKSMCA-FQEVSTJZSA-N 440.594 4.663 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(F)cc3)c2cc1OC 2691632 DCRVPWNYCKAAES-UHFFFAOYSA-N 431.463 4.746 0 40 IJAB CCCCOc1ccc(/C=C2/N=C(c3ccc(I)cc3)OC2=O)cc1 3115025 INRYIPHPAMFEEM-QGOAFFKASA-N 447.272 4.815 0 40 IJAB C[C@H](OC(=O)c1ccccc1Br)C(=O)Nc1nc(-c2ccccc2)cs1 3296385 BYHAKPWVXVCPJF-LBPRGKRZSA-N 431.311 4.757 0 40 IJAB CCCCN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)/C=C/c1ccccc1 3310229 URQODPVVXMEPFC-WYMLVPIESA-N 440.487 4.747 0 40 IJAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)Nc4ccc5c(c4)OCCO5)cc3)ccc12 3318176 ITOPAAWBBNSNOX-UHFFFAOYSA-N 443.455 4.704 0 40 IJAB CN(Cc1cccs1)C(=O)c1cc(Cl)cc(Cl)c1I 3353640 AKJSULXGWAYQLY-UHFFFAOYSA-N 426.106 4.932 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)c1 6284358 QJPQRCCWIWQBAW-HXUWFJFHSA-N 440.544 4.542 0 40 IJAB CCc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(OC)c2)c2ccccc23)cc1 8594966 PWHMBDDBKAJKRG-AREMUKBSSA-N 444.556 4.737 0 40 IJAB O=C1COc2ccc(C(=O)CSc3ncnc4sc(-c5ccccc5)cc34)cc2N1 8824442 PJWJAOPSEMZTOC-UHFFFAOYSA-N 433.514 4.664 0 40 IJAB O=C(CSc1nc(CC(=O)Nc2ccc(Cl)cc2)cs1)Nc1ccc(F)cc1 8851979 BVPKNBIPIVHLDC-UHFFFAOYSA-N 435.933 4.848 0 40 IJAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3)CC2=O)cc1 8871432 KKWSXFWZDRYNAX-IBGZPJMESA-N 427.504 4.644 0 40 IJAB CC(C)n1ncc2c(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)cc(C3CC3)nc21 8940598 ACKVPSGKLZDSDR-UHFFFAOYSA-N 440.931 4.634 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 9054303 UAYFKPDMAZDYST-NRFANRHFSA-N 435.973 4.656 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccccc1CC)S2 9239408 ZRVKCPVHHVGXMI-WOJBJXKFSA-N 441.988 4.844 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2Cc2ccco2)c1 9244509 HSHHDMXBCMMICW-UHFFFAOYSA-N 447.516 4.641 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc2)cc1 9246297 NOVFVZCZDNAECV-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2c1 9427634 OFOSDWLDWMXJCC-AWEZNQCLSA-N 443.594 4.586 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4cn[nH]c4c3)n2Cc2ccco2)cc1 9540579 QUNSPOFPUXPUFO-UHFFFAOYSA-N 444.520 4.502 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9632773 RJWGAZBYHDIEQE-UHFFFAOYSA-N 446.894 4.692 0 40 IJAB COc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9884491 FZPPOCCWQSAXLO-FROQITRMSA-N 444.459 4.681 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Cl)c2Cl)CC1 10010379 IPNOQFHBGPSVFK-UHFFFAOYSA-N 426.731 4.568 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1cc(Br)ccc1Br 11635161 FEDGLHUVUQAWEC-UHFFFAOYSA-N 439.556 4.974 0 40 IJAB CCc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2csnn2)C2CCCC2)cc1 12873425 NIMBFWUCEQNZRU-QHCPKHFHSA-N 448.592 4.543 0 40 IJAB CC(C)N(C(=O)Cn1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nc2ccccc21)C(C)C 13082940 LVAWKXYUGHXIEY-KDURUIRLSA-N 444.645 4.563 0 40 IJAB Cc1ccc2c(c1)C(=O)C[C@@H]([C@H]1CCCN(C(=O)c3ccc(Cc4c(C)noc4C)o3)C1)O2 13227509 LFPCSCJBSKYSGV-BVZFJXPGSA-N 448.519 4.670 0 40 IJAB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccncc1 13513086 HVNCUQPYTDWHSO-KRWDZBQOSA-N 445.548 4.766 0 40 IJAB CCOc1ccc2nc(NC(=O)[C@H](Sc3nnc(N)s3)c3ccccc3)sc2c1 13945444 FVMVZYKCKRIYFN-OAHLLOKOSA-N 443.579 4.601 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccc(F)c4)n3C)n2)cc1 13956258 UIGZJMLXONVSGE-UHFFFAOYSA-N 439.541 4.784 0 40 IJAB COc1ccc([C@H]2CC(=O)c3cnc4c(-c5ccc(F)cc5)c(C)nn4c3C2)c(OC)c1 14163809 CXDVNCIVTMPOAT-MRXNPFEDSA-N 431.467 4.774 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 16828992 BNROKHHNDMLYFJ-QGZVFWFLSA-N 443.503 4.835 0 40 IJAB CCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 18106505 FZZFVPLLCPFSKZ-QFIPXVFZSA-N 439.581 4.696 0 40 IJAB Cc1ccc(OCc2nc(C(=O)Nc3ccccc3C(=O)NC3CCCC3)cs2)cc1 18184792 OZUBQNDOVULNEX-UHFFFAOYSA-N 435.549 4.955 0 40 IJAB Cc1cc(-c2cnc(C)nc2-c2ccc(CNC(=O)c3c(C(C)C)noc3C)cc2)on1 19123912 LMGSYXMNMLNLFP-UHFFFAOYSA-N 431.496 4.765 0 40 IJAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCCN1C(=O)CCc1ccccc1 19239695 VHCQGIOEAJVTKA-HSZRJFAPSA-N 429.568 4.599 0 40 IJAB O=C([C@H]1CC=CCC1)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373278 BZSGHWCBCWUDBE-FPOVZHCZSA-N 425.536 4.954 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1 19689679 CXRKSKKJHNHNCG-HSZRJFAPSA-N 448.542 4.654 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN4C(=O)C4CCCCC4)nc32)cc1 19743134 JHPPPXVEZGKPCO-QHCPKHFHSA-N 446.595 4.817 0 40 IJAB COc1ccc(NC(=O)c2cnc(C)nc2CC2CCN(Cc3ccc(F)cc3)CC2)cc1 19756741 DFPIITKYIMCSID-UHFFFAOYSA-N 448.542 4.640 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)cc1 19764767 VQCABNXVIXRFTD-QHCPKHFHSA-N 434.515 4.912 0 40 IJAB CCOc1nc2ccccc2nc1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 20096053 YFFRMMYCVCDIJV-UHFFFAOYSA-N 428.895 4.676 0 40 IJAB CC(C)c1ccc(-n2nc3ccc(NC(=O)c4cncc(Br)c4)cc3n2)cc1 20610590 BXCCSZSRZIIUGO-UHFFFAOYSA-N 436.313 4.954 0 40 IJAB COc1ccc([C@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)cc1 20634857 XJPVRFGSWUPTQE-QGZVFWFLSA-N 425.492 4.702 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1C 20766748 DAWDUHKHKJUMKD-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB O=C(CSCc1cc(Cl)c2c(c1)OCCO2)Nc1ccccc1Br 28259281 MRDGEDBIHRMGIQ-UHFFFAOYSA-N 428.735 4.746 0 40 IJAB CCCCOc1ccccc1C(=O)NC[C@H](c1ccc(C(C)(C)C)cc1)N1CCOCC1 28292060 BAUUBHMLYWCSQJ-XMMPIXPASA-N 438.612 4.966 0 40 IJAB CCOCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 29630166 MRNKNKBDKSGUBG-UHFFFAOYSA-N 444.575 4.779 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N(C)Cc3ccccc3)c2)cc1 30857864 GGIBGFSHAVYEAE-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB O=C1Nc2ccc(Cl)cc2[C@]12CC(O)=Nc1c2cnn1-c1ccc(C(F)(F)F)cc1 32072068 PUZCHINMKOZNHG-IBGZPJMESA-N 432.789 4.774 0 40 IJAB COc1ccc(-c2nn3c(c2C)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2Cl)cc1 32074920 ZZQQJHCIDJQOBM-INIZCTEOSA-N 445.306 4.696 0 40 IJAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)Cc1cc(=O)n2cc(Cl)ccc2n1 32891629 LEVCZGFAWCZYCN-QGZVFWFLSA-N 446.938 4.793 0 40 IJAB CC(CNC(=O)CCc1nc(Cc2ccccc2)no1)(c1ccccc1)c1ccccc1 40131868 JEWNTGIVQZJCGZ-UHFFFAOYSA-N 425.532 4.715 0 40 IJAB Cc1cccc(-n2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2-c2cccnc2)c1 49003621 YGLOBXGLBWBRGH-UHFFFAOYSA-N 437.425 4.587 0 40 IJAB CC[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207471 ZCBFENXAXYGBOC-KRWDZBQOSA-N 443.345 4.759 0 40 IJAB CC(C)(C)OC(=O)Nc1cc(-c2c[nH]nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)ccn1 72357458 ZZLWFFMXBNUFAN-INIZCTEOSA-N 443.548 4.933 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2n[nH]c3c2CCCCCC3)n1 72376639 PNTZJHVIVXTBLR-QFIPXVFZSA-N 444.583 4.569 0 40 IJAB COC(=O)C[C@H](c1oc(CSc2ccc(Br)cc2)cc(=O)c1O)C(C)C 95480738 ZDTNFDYBDIEYNY-HNNXBMFYSA-N 441.343 4.703 0 40 IJAB O=C(NCc1cccs1)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1 96037429 BAIGZFQQNIEWPC-UHFFFAOYSA-N 427.533 4.777 0 40 IJAB CC(=O)Nc1cccc(O[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1 97960017 RCQHHSGMHVALAO-MRXNPFEDSA-N 436.122 4.804 0 40 IJAB COc1ccccc1O[C@H](C)C(=O)NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2C)CC1 100744850 NMIMXNYUOOAIOC-AQNXPRMDSA-N 448.567 4.646 0 40 IJAB CN(c1ccccc1C(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 101079109 MAKOPKXJXWLHNT-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn(Cc3ccco3)c1=N)O2 101120644 QHKYGRQFBTUILU-JOCHJYFZSA-N 435.487 4.784 0 40 IJAB O=C(CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1CCCCCC1 138716973 NFIQFFLKMBQMHY-UHFFFAOYSA-N 438.138 4.689 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1C 219523441 DAPNTQSIBGKCAI-HNNXBMFYSA-N 444.329 4.542 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 223044523 JAJPHOXZAQNKBQ-SFTDATJTSA-N 444.963 4.674 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223192656 INAIKAROHRNWSH-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223562070 YEHROQPSJHYGIJ-SANMLTNESA-N 430.548 4.534 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 223593083 BXMRWADMVAVLKB-XMMPIXPASA-N 440.584 4.578 0 40 IJAB CCC1(CC)C[C@H](NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)c2ccccc2O1 223987250 JFYIBXNSJHTJRP-SFHVURJKSA-N 436.961 4.524 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224028717 OVULAEIZHHGFMM-QGZVFWFLSA-N 429.026 4.851 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224050916 PBJUCHDDFALIAV-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3ccccc3C)c2)cc1 224349520 CWVFVVOLQPBFLW-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1 224789427 FRMMLBOLGWYYSU-IBGZPJMESA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225423865 YTZQLGYKXYTTEV-NRFANRHFSA-N 433.017 4.808 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)c1 225640904 CIKGKMGFCOMXDY-FCHUYYIVSA-N 436.606 4.761 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225682553 QPSONKQRAMLVJT-NRFANRHFSA-N 426.626 4.521 0 40 IJAB O=C1S/C(=C\c2cc3cc4c(cc3nc2O)OCO4)C(=O)N1c1cccc(Cl)c1 256055350 CSSSNIIGPLOZHA-FMQZQXMHSA-N 426.837 4.563 0 40 IJAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c2)o1 408599031 CVEPYRZTSHYZOB-UHFFFAOYSA-N 449.793 4.809 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408662587 KHQMAZRZCMCGMT-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1 408705877 PHNQOIAPMLHDDW-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c2ccccc2n1C 409175851 VVHVYPMDEBDMOI-ODLFYWEKSA-N 439.924 4.815 0 40 IJAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(C(C)C)cc1 409375630 NGSUGUZCLZJOJV-UHFFFAOYSA-N 444.597 4.747 0 40 IJAB O=C(Cc1cc(F)cc(F)c1)N1CCC[C@@]2(CCCN2Cc2cc(F)ccc2F)CC1 585100411 RGVFQYUHCKFYKK-XMMPIXPASA-N 434.477 4.833 0 40 IJAB COc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2)CC1 643570697 OQHWRZLXKFWMDN-UHFFFAOYSA-N 436.596 4.655 0 40 IJAB Cn1nc(NC(=O)c2ccccc2C(=O)c2ccc(Br)cc2)c2ccccc21 1647932141 XYQRMYCXMPTCEH-UHFFFAOYSA-N 434.293 4.819 0 40 IJAB CC1(C)CCC[C@H](c2cccc(NC(=O)NCc3cccc([C@]4(C)NC(=O)NC4=O)c3)c2)C1 1665235682 OAZSUKJMDRAZGT-SIBVEZHUSA-N 448.567 4.747 0 40 IJAB C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 2038189371 PZNPHSFXILSZTM-NHLHVEMDSA-N 432.645 4.765 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1nc2c(s1)CCN(C(=O)c1cccc(Cl)c1)CC2 2055785422 JWXSIOFZNXUGCI-UHFFFAOYSA-N 446.359 4.943 0 40 IJAB COc1ccc2cc(CN(Cc3cccs3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 884783 IYJVBWFNFVFUPQ-UHFFFAOYSA-N 449.601 4.675 0 40 IJAB Cc1cc(N2CCCC2=O)c(NC(=O)c2cccs2)cc1NC(=O)c1cccs1 1425452 VOQNGWSOIJLHEM-UHFFFAOYSA-N 425.535 4.749 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2094050 JKKDQHHUAFRPMQ-LJQANCHMSA-N 427.500 4.976 0 40 IJAB biogenic CC[C@H](C)COC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 2383493 RWWVNVYXZDYCGF-INIZCTEOSA-N 432.524 4.621 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1c(F)cccc1Cl 2711575 XTLRQVDBDVQWPZ-UHFFFAOYSA-N 434.945 4.926 0 40 IJAB COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc(C)cc1C 2889774 WSLSVEUQGYXLHG-UHFFFAOYSA-N 425.506 4.845 0 40 IJAB O=C(NCCC1=CCCCC1)c1ccc(CNC(=O)c2ccc(Br)cc2)cc1 3022915 UNJCFKVOKRPLAG-UHFFFAOYSA-N 441.369 4.999 0 40 IJAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1 3442529 IMHGDQHSKCFABB-MHZLTWQESA-N 449.595 4.578 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Cl)cc1 4109614 CLENTWRQZSAFMH-UHFFFAOYSA-N 425.941 4.616 0 40 IJAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 6177501 IZDAOJHPIRBIDL-KXBFYZLASA-N 441.988 4.770 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccccn2)cc1 8590368 KPUCNBGROJABCQ-HSZRJFAPSA-N 426.472 4.953 0 40 IJAB Cc1cccc(N2C(=O)[C@H](CC(=O)Nc3cccc(F)c3)N(Cc3cccs3)C2=O)c1 8591757 DMEPKPZQXQXTJS-FQEVSTJZSA-N 437.496 4.562 0 40 IJAB CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN31)C(=O)N2 8717677 KQKIOEMMNMQZGY-BKMJKUGQSA-N 425.488 4.606 0 40 IJAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1C[C@@H]1CCCO1 8741764 HKUHKRJFLLZKRF-CVDCTZTESA-N 439.968 4.946 0 40 IJAB CCOc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(C)cc2)n1 8852910 MBTUKENSBHFYLJ-UHFFFAOYSA-N 441.578 4.762 0 40 IJAB Cc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2Br)n1C 9058073 IYUIFUOAVJHHFU-AWEZNQCLSA-N 445.386 4.523 0 40 IJAB Cc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(F)cc3F)c2c1 9225113 PWWULLNOSXKTCY-UHFFFAOYSA-N 433.458 4.839 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)ccc2ccccc12 9306058 CSQCXXFCCJYJKZ-UZLBHIALSA-N 438.597 4.643 0 40 IJAB Cc1ccc(Cl)c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1Cl 9642525 NKLGBBKDJMTUNM-SNVBAGLBSA-N 436.364 4.837 0 40 IJAB COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4)cc(=O)c3c2)cc(OC)c1OC 9660222 GGFTUVZKLDOBDE-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)C1CCN(C(=O)c2cccs2)CC1 9789357 YPAGYOGHYPKDRQ-UHFFFAOYSA-N 438.524 4.848 0 40 IJAB CCn1c(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)nnc1-c1ccco1 9793213 RSJWBNZUHOAWTA-LJQANCHMSA-N 446.532 4.817 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)o1 9794538 JLVIXPLIENWSPT-UHFFFAOYSA-N 436.777 4.582 0 40 IJAB C[C@@H](Sc1nnnn1C1CCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 9832143 IJACMWOCPVICJX-SNVBAGLBSA-N 430.584 4.668 0 40 IJAB COc1ccc(C(F)(F)F)cc1NC(=O)CCCn1nc(-c2ccc(C)cc2)ccc1=O 12441151 PEJJXIZDMMBRMD-UHFFFAOYSA-N 445.441 4.665 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)C1CCC1 12649591 YDOAMIVVVNYZDJ-UHFFFAOYSA-N 447.988 4.870 0 40 IJAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 12902077 RUHWIOVIXXWJJM-UHFFFAOYSA-N 449.595 4.815 0 40 IJAB COc1cc(NC(=O)c2cc(-c3cccs3)nc3onc(C)c23)cc(OC)c1OC 12997970 HJWAFFPKLDYSQZ-UHFFFAOYSA-N 425.466 4.538 0 40 IJAB CN(Cc1ccccc1OC(F)(F)F)C(=O)C1CCN(c2nc3ccccc3o2)CC1 13012742 KWJCQSKZIFFCOS-UHFFFAOYSA-N 433.430 4.601 0 40 IJAB C[C@H](C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1)N1C(=O)c2ccccc2C1=O 13017605 XXDKXMJDYDNCCZ-SNVBAGLBSA-N 446.315 4.740 0 40 IJAB COc1ccc([C@H]2CCCN2CC(=O)N[C@@H](c2ccccc2)c2cccs2)c(OC)c1 13128717 OBOLPEWJMJSTOW-BWKNWUBXSA-N 436.577 4.808 0 40 IJAB CC[C@@H](C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 13513609 YRVXRAVSMWKHJD-SJLPKXTDSA-N 434.989 4.893 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)cc1C 13649762 FCADHKMQVBDKRF-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2nccs2)n1C1CCCCC1 13942631 FVBYVZCSCQFFGG-UHFFFAOYSA-N 429.571 4.646 0 40 IJAB CC(C)c1cc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c2cnn(C(C)C)c2n1 14252521 JHBIKYUKAYOLKI-UHFFFAOYSA-N 446.020 4.809 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1-n1cccc1 15882524 PYCKSUHKXMVWQI-UHFFFAOYSA-N 445.957 4.512 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1ccc(Cl)cc1 16740755 UOCMWPVFOHKMJM-GOSISDBHSA-N 441.944 4.590 0 40 IJAB CCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)c1 17097532 GBLMWSVOBHAQQF-UHFFFAOYSA-N 431.517 4.698 0 40 IJAB COc1c(Cl)cc(C(=O)Nc2ccc(I)c(C)n2)cc1Cl 17101030 AIJWDZGOPGXXNE-UHFFFAOYSA-N 437.064 4.562 0 40 IJAB Cc1c(N2C(=O)CS[C@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 17198135 OFUNBJVVEDQBIX-FQEVSTJZSA-N 434.348 4.570 0 40 IJAB Cc1nc([C@@H](Cc2c[nH]c3ccccc23)NCc2ccc(Cl)c(Cl)c2)cc(=O)[nH]1 19285161 MOKFMNPYTLUEFO-HXUWFJFHSA-N 427.335 4.940 0 40 IJAB Cc1ccc(CC(=O)N2[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H]3NC(=O)CCC[C@H]32)cc1C 19713924 FLNGLNIKYXGAMD-BHDDXSALSA-N 444.497 4.876 0 40 IJAB COc1cc([C@@H]2CC(=O)c3c(C)nc(Nc4ccc(F)cc4)nc3C2)cc(OC)c1OC 20101560 FGXSOSCWYBTVFD-AWEZNQCLSA-N 437.471 4.606 0 40 IJAB CCc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449469 XLKBIHHYSHEJKM-INIZCTEOSA-N 438.524 4.780 0 40 IJAB Cc1ccccc1C(=O)Nc1nc(-c2nnn(-c3cccc(C(F)(F)F)c3)c2C)ns1 20986695 FZKAZJDCPRSOIL-UHFFFAOYSA-N 444.442 4.674 0 40 IJAB Cc1cc(C)c2c(=O)cc(CSc3nnc(NC(=O)c4ccc(F)cc4)s3)[nH]c2c1 21099251 GUUIWVKBVDQXRI-UHFFFAOYSA-N 440.525 4.680 0 40 IJAB O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccc(CN2CCCC2=O)c1 21637516 TYEPSYOIHQZOJG-UHFFFAOYSA-N 425.941 4.762 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1C 22279938 LLUSNAHHTVVUJO-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB O=C(CN1CCC[C@H]1c1cccs1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 23259246 NFIWHKMMGHPAKP-IBGZPJMESA-N 440.590 4.951 0 40 IJAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2cccc(Cl)c2)cc1 28527532 WYXWMQAMMYKKDZ-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB COc1ccc2[nH]cc(C(=O)[C@@H](C)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 34688807 OJINZPAHBICLPA-OAHLLOKOSA-N 431.458 4.589 0 40 IJAB COCCOc1cc(C)ccc1NC(=O)c1nn(-c2ccc(C)c(F)c2)c2c1CCCC2 48290864 SPCJVXAMSFAUHR-UHFFFAOYSA-N 437.515 4.785 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccsc2c1=O 57426298 CDHWZMOATLTHRM-UHFFFAOYSA-N 441.500 4.864 0 40 IJAB O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)C(c1ccccc1)c1ccccc1 59294523 ITCJBDRALHIZQM-UHFFFAOYSA-N 438.965 4.990 0 40 IJAB O=C(CCn1c(-c2ccccc2)cc2ccccc21)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 71745158 YXXZWCFXRIVIPT-OFNKIYASSA-N 437.543 4.506 0 40 IJAB biogenic CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nc(-c2c(F)cccc2F)cs1 71891892 SWVNANQYUFEPAA-LJQANCHMSA-N 425.460 4.991 0 40 IJAB Cc1cccc(CN2CCC3(CC2)C[C@@]2(CO3)Nc3cc(Cl)ccc3-n3cccc32)n1 72327239 BRWYRFQOUCHKGW-VWLOTQADSA-N 434.971 4.910 0 40 IJAB Cc1nc(CC(=O)N2CCC[C@@H](c3cncc(-c4cccc(C(F)(F)F)c4)n3)C2)cs1 72359743 XQFOMOYXFVGNFV-MRXNPFEDSA-N 446.498 4.876 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@H]2CC=CCC2)C1 72391076 CUJDJJJMMZYZFR-CCLHPLFOSA-N 434.555 4.698 0 40 IJAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C2)c(OC)c1 95944700 GYXLMVDZEHZGFN-QHCPKHFHSA-N 436.533 4.552 0 40 IJAB CC(C)C[C@@H]1Nc2ccc(Br)cc2-c2nc(=O)c(-c3ccc(F)cc3)nn21 101523343 VRYLRODQHUHQCL-QGZVFWFLSA-N 429.293 4.844 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@H]1c1cccs1 103828683 LRHCSQBLLSQXJP-FQEVSTJZSA-N 443.594 4.574 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 113939715 UFYCRXJALLDWMF-SFHVURJKSA-N 437.005 4.689 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 113966208 IVLRZXFVZXKSLG-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB CC[C@H](NC(=O)CCCSc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 222696421 TXUNZVAMSFFVQD-IBGZPJMESA-N 426.003 4.883 0 40 IJAB Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 223058764 MXBAYWKGEMGOQE-AREMUKBSSA-N 428.576 4.907 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NC1CCCCCC1 223379359 GOSCFNGJNLURHX-UHFFFAOYSA-N 440.609 4.600 0 40 IJAB Cc1ccc(SCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224079509 PCZXPGCLBYVKGU-NRFANRHFSA-N 438.637 4.996 0 40 IJAB Cc1cc(C(=O)Nc2cccc(F)c2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224217909 SSQMRQJLWSCMGL-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)cc(C)c1C 224657104 JKDFLXMEHYMLOJ-DEOSSOPVSA-N 438.612 4.879 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225421714 OKKMKLPZIPZFJN-MSOLQXFVSA-N 433.017 4.807 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 225439318 MRVUSPMDECLALJ-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225446389 JCHPQXLJWBPHQF-WOJBJXKFSA-N 445.003 4.710 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc21 225710015 JVUKMPCUNDLNFP-OAHLLOKOSA-N 432.611 4.981 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257308768 TYALBRGAHGIGJR-JOCHJYFZSA-N 445.910 4.748 0 40 IJAB CCOc1cc(C(=O)Nc2c(C)cccc2CC)cc(I)c1OC 408619442 IJCRBKGNZJJNMR-UHFFFAOYSA-N 439.293 4.822 0 40 IJAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H](c1ccsc1)n1cccc1 524731962 QTVNFOROTIZFNV-QPTUXGOLSA-N 443.657 4.659 0 40 IJAB biogenic CCN1CCCCN(C(=O)c2cccc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550960 NCUGGGFDJITBBW-VWNXMTODSA-N 438.543 4.914 0 40 IJAB COC(=O)c1ccc(CNC(=O)c2ccc(Oc3cccc(Cl)c3)cc2)cc1OC 1519431269 LJMAOZASPUZYRZ-UHFFFAOYSA-N 425.868 4.858 0 40 IJAB CC(C)COC(=O)NC[C@@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)CO1 2056225559 QUUJGUAJWYJQNH-FQEVSTJZSA-N 442.522 4.849 0 40 IJAB Cc1cc2ccccc2n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc12 1223206 OAFRMIWQLHLTLM-UHFFFAOYSA-N 430.577 4.764 0 40 IJAB CN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1ccccc1Br 2653443 GTCSXCJNQCWGQC-UHFFFAOYSA-N 437.337 4.751 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2sc3c(c2c1=O)CCC3 3318693 JRPZFDPFLPAHKU-UHFFFAOYSA-N 427.595 4.650 0 40 IJAB Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)Nc1ccccc1OC(F)F 3373215 WVQBHBYKXXMRLN-UHFFFAOYSA-N 427.831 4.591 0 40 IJAB COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)[C@H](c3ccccc3Cl)C2)cc1 6924910 ZRTXJTLAOSANQF-QHCPKHFHSA-N 445.906 4.687 0 40 IJAB COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 8333390 YDSZRILZGDLSRG-UHFFFAOYSA-N 426.582 4.799 0 40 IJAB Cc1c(NC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 8765727 WRUACNQSKTXDCE-UHFFFAOYSA-N 445.906 4.621 0 40 IJAB CC[C@H](C)OC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 8871054 VCUNPOQRJRPERL-LBPRGKRZSA-N 439.313 4.874 0 40 IJAB COc1cc2c(cc1NC(=S)NC(=O)/C=C/c1ccc3c(c1)OCO3)oc1ccccc12 9111060 OHKKVCCSBWRVIB-VQHVLOKHSA-N 446.484 4.850 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2S(C)(=O)=O)cc1 9128657 FFGKRSUAUTWBQH-JOCHJYFZSA-N 446.532 4.551 0 40 IJAB CCCSc1ccc2[nH]c(NC(=O)CSc3nc(SCC)ns3)nc2c1 9290304 WCZIFUZGDDZCGC-UHFFFAOYSA-N 425.630 4.759 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(CCc2ccccc2)c2nc3ccccc3n21 9356395 ODLGHZXXSITSBU-JOCHJYFZSA-N 444.922 4.849 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1C 9729297 PBORRPNNCQOQCB-QGZVFWFLSA-N 443.592 4.832 0 40 IJAB C[C@@H](Oc1ccccc1)C(=O)n1nc(NCc2cccs2)nc1NCc1cccs1 9907569 WACHDALWNLVHBW-OAHLLOKOSA-N 439.566 4.733 0 40 IJAB O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)Nc1nnc(-c2ccccc2)o1 9958112 ASNSXHNXXVVWFA-OAQYLSRUSA-N 445.500 4.752 0 40 IJAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 10328890 LWDXWGTZNHHWPV-UHFFFAOYSA-N 438.549 4.630 0 40 IJAB C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 11405958 QCMBKVGVPDMBAO-FQEVSTJZSA-N 448.526 4.671 0 40 IJAB C[C@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(-n2ccnc2)cc1 12550840 ZYBOFYMMFIBWSA-ZDUSSCGKSA-N 434.721 4.544 0 40 IJAB CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(NC(=O)c3ccccc3C)s2)cc1 12629003 BRFLCXLJSXHXFJ-AWEZNQCLSA-N 442.566 4.617 0 40 IJAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2C)cc1 12643837 RJZLARCGVSNQEZ-UHFFFAOYSA-N 426.516 4.996 0 40 IJAB O=C(NCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccc(Cl)c(Cl)c1 12758284 DCRKSSOLAJOVBM-UHFFFAOYSA-N 448.375 4.739 0 40 IJAB CCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1C 13040256 OBWVSOCTEOVYKF-ZHACJKMWSA-N 443.906 4.851 0 40 IJAB COc1cc2c(cc1OC)CN([C@H](C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1)CC2 13100733 NTJMORPNHYCAGF-SANMLTNESA-N 444.531 4.645 0 40 IJAB Cc1nc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccc(F)cc2)sc1C 13512345 YSKQANCGUIFYJJ-UHFFFAOYSA-N 443.529 4.779 0 40 IJAB COc1ccc(NC(=O)[C@H](C)N2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1 13844439 IIGNUEFKRVNXGI-FYSMJZIKSA-N 425.488 4.749 0 40 IJAB COc1ccc(CN(Cc2ccncc2)Cc2cc3ccccc3nc2N(C)C)c(OC)c1 13989875 NUTRPIRZCHIQKV-UHFFFAOYSA-N 442.563 4.915 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)c1 13992587 UQILXYGJRIWQLW-LJQANCHMSA-N 438.549 4.819 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c3ccccc3n2)cc1 14784730 SQODXXZQEHMEMP-UHFFFAOYSA-N 432.501 4.566 0 40 IJAB COc1ccccc1CN1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 19755855 RBXMYCMIUQCNKW-QFIPXVFZSA-N 446.551 4.782 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)C2CCCCC2)cc1 20010511 URMJZDNRHJHWLN-XMMPIXPASA-N 440.609 4.512 0 40 IJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20042207 KKVQRUNXYIRCDV-NRFANRHFSA-N 446.475 4.562 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 20235254 SXHFYEFDZQXJRL-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB CCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cccc(Cl)c2C)CC1 22785122 KDQPKRGRBQSAQF-UZLBHIALSA-N 437.078 4.764 0 40 IJAB Cc1ccc2nc(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cn2c1 22926778 FIFABNSGRAQZSN-UHFFFAOYSA-N 432.518 4.828 0 40 IJAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)nc(Cn1ccc3ccccc31)n2C 31817719 WWCVVTQZBNMNRW-UHFFFAOYSA-N 440.503 4.602 0 40 IJAB COc1ccc([C@@H](NCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c2ccccc2)cc1 32718924 STMQRPQNWDCDIG-QHCPKHFHSA-N 431.561 4.751 0 40 IJAB CCCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)c3nc(C(C)(C)C)no3)nnc12 32754498 KPABBUPPRHOKKY-AWEZNQCLSA-N 440.573 4.768 0 40 IJAB CCOc1cc([C@H]2N[C@H](C(=O)O)CS2)cc(Cl)c1OCc1ccc(Cl)cc1 33479272 MUSJKISHMLSANV-YJBOKZPZSA-N 428.337 4.759 0 40 IJAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 36406059 INSMUWBXVWCOJN-QFBILLFUSA-N 442.544 4.609 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N[C@@H]2C)cc1 36635937 VCTQDRWMWVYQIC-DWGAWOTKSA-N 436.515 4.871 0 40 IJAB O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCN(Cc2ccccc2)CC1 38850742 UCJCPSHWMMOJSD-OAQYLSRUSA-N 446.422 4.550 0 40 IJAB COc1cccc(-c2nc(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)cs2)c1OC 40057526 JHGXZKSPTIGHAT-UHFFFAOYSA-N 440.521 4.620 0 40 IJAB COc1ccc([C@@H](NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C2CC2)cc1 48301841 SMJUXHQGCZZCRQ-NRFANRHFSA-N 449.473 4.823 0 40 IJAB Cc1ccccc1CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccn2c(C)nnc12 49405159 WGRKZYRJWGJCHX-UHFFFAOYSA-N 434.565 4.865 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1 57489447 DFWYYNMCDIBQPK-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 59372304 BRTJKEFRXHRMLY-NRFANRHFSA-N 430.614 4.831 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@H](c2nccnc2-c2cccc(Cl)c2)C1 72359126 FMXVNTYUTKPIKK-KRWDZBQOSA-N 425.891 4.721 0 40 IJAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)c1cccc(O)c1 95946746 INWQOABRXHGLPO-QCOUUILKSA-N 446.459 4.558 0 40 IJAB CCc1c(C)sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c1C(=O)Nc1ccccc1 102343308 QJCIPEZBXBFKNI-LNMJFAINSA-N 438.549 4.723 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCSCc1ccc(Cl)cc1 219675690 PJGJVYVFGLSUPD-ZDUSSCGKSA-N 428.779 4.919 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220571570 WDFJEVXPUABCEW-SFHVURJKSA-N 428.476 4.506 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 223745814 LVPCNHWUAUHHNW-GOSISDBHSA-N 428.960 4.503 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(Cl)cc3)c2)cc1 223959743 XIUTYEPPLDILMY-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224256596 LBZZJSHUNGSMCD-OAQYLSRUSA-N 430.976 4.588 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C)cn1 224558003 RYOOBTGSXARBIE-BJKOFHAPSA-N 441.560 4.761 0 40 IJAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1cccc(OC)c1 224593501 URJXQZYTZBYNJE-UHFFFAOYSA-N 434.492 4.884 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)C 224642658 QGEDCTZEBMHPLX-GOSISDBHSA-N 430.976 4.784 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 224736999 VGFWTUJJNQSIID-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 224813717 OHCFNLMRBJPZGX-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)S(C)(=O)=O 224844374 WDVGIAXMNBDFOQ-UHFFFAOYSA-N 440.609 4.754 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NC(C)(C)Cc3ccccc3)c2)cc1 224868866 IZHIHIHXOXQLCI-UHFFFAOYSA-N 436.577 4.571 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225041715 RNWJMYWZKWNIFX-RTWAWAEBSA-N 426.626 4.950 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 225056269 FPJHNEUIDINUQA-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)ccc1OC(C)C 225773533 XNIRDGPXEKWSRY-UHFFFAOYSA-N 425.525 4.646 0 40 IJAB Cc1ccc(-c2noc(CNC(=S)Nc3ccc(Br)c(Cl)c3)n2)cc1 225817412 CTWSRNQUOAKNEN-UHFFFAOYSA-N 437.750 4.948 0 40 IJAB Cc1nc([C@@H]2CCN(Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)NC1CCCCC1 257209763 BRTYZKLUOPIPPV-HXUWFJFHSA-N 441.019 4.728 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257246611 IUWCHHHSDIUPJD-MRXNPFEDSA-N 446.881 4.982 0 40 IJAB O=C(N1CC[C@@H](Cc2cccc3ncccc23)C1)C1(Cc2ccc(F)cc2)CCOCC1 257255643 KIIAEYZVRSDIDE-NRFANRHFSA-N 432.539 4.804 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4c(OC)cccc4OC)C3)c2)c1 257271698 MZKJFRKHQBUGJE-SFHVURJKSA-N 447.535 4.789 0 40 IJAB CCn1c(CN2CCO[C@H](c3cc(Nc4ncc(C)s4)cc(C)n3)C2)nc2ccccc21 257303593 SHWLGGLBEPZMJD-QFIPXVFZSA-N 448.596 4.842 0 40 IJAB Cc1cccc(OCCNc2ncc(C(=O)O)c(COc3ccccc3Cl)n2)c1C 257329417 XJXFFLLIFQIGJC-UHFFFAOYSA-N 427.888 4.515 0 40 IJAB Cc1nc2cc([C@@H]3CCN(CC4CCCCC4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C 257341716 ZLOVJNQMTMJSDG-OAQYLSRUSA-N 439.648 4.563 0 40 IJAB O=C(Nc1ccc2nc3c(nc2c1)CCCC3)c1ccc(OC(=S)N2CCCCC2)cc1 408974678 GPFVXPJQYQEIAM-UHFFFAOYSA-N 446.576 4.911 0 40 IJAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(Br)cc3)C2=O)c1 409248446 KICOXWCHGFAMDE-DEDYPNTBSA-N 436.309 4.641 0 40 IJAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c1 409331208 MRGHLKHOLSBHKY-ZDLGFXPLSA-N 430.913 4.722 0 40 IJAB Cc1ccccc1OCC(=O)N1CCC[C@]12CCCN(c1ccc(C(F)F)nc1)CC2 585100100 FSYMCVSPCACANP-DEOSSOPVSA-N 429.511 4.758 0 40 IJAB Cc1ccc(Nc2cccc(C(=O)N3CCC(C(=O)c4cc(F)ccc4F)CC3)c2)nn1 605504490 UGXLLICSLORTJV-UHFFFAOYSA-N 436.462 4.542 0 40 IJAB CCOc1ccc2nc(SCC(=O)NCc3cc(-c4cccc(F)c4)no3)sc2c1 1505840623 ZTRADIFACWNBCD-UHFFFAOYSA-N 443.525 4.898 0 40 IJAB CCCOC1CCN(C(=O)[C@@]2(Cc3ccccc3-c3ccccc3)CCCN2C(C)=O)CC1 2037834466 HBCDZJXMHPJXOV-NDEPHWFRSA-N 448.607 4.695 0 40 IJAB C[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)NC(c1ccccc1)c1ccccc1 624727 LVLKAKLERLINAL-GOSISDBHSA-N 428.561 4.869 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1ccc(C(=O)OC2CCCCC2)cc1 643657 ZCXKBUFTMAMQBZ-UHFFFAOYSA-N 432.314 4.956 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc12 878568 BWBYQZCLQCWUBS-HXUWFJFHSA-N 439.556 4.662 0 40 IJAB CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C 2057830 DXNQFRZZTTWUBB-LJQANCHMSA-N 435.307 4.586 0 40 IJAB CC(C)(C)c1ccc(/C=C/C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 2438367 HEBAEZFCXARGLU-MKGTUJQCSA-N 446.012 4.867 0 40 IJAB CC(C)(C)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 2627905 QDMBAVGDABAMCV-QFIPXVFZSA-N 448.350 4.697 0 40 IJAB O=S(=O)(NC[C@H](Nc1ccc(Br)cc1)c1ccccc1)c1ccccc1 2907929 WHURVJOYJYRSLH-FQEVSTJZSA-N 431.355 4.581 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1 3226842 ATASBFGHZFVBHS-UHFFFAOYSA-N 443.572 4.979 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3coc4ccc5ccccc5c34)sc2c1 3297650 UWJICVSZQZBVLK-UHFFFAOYSA-N 436.514 4.780 0 40 IJAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1c(F)c(F)c(F)c(F)c1F 3302877 SGDGSJMPBGNRRW-UHFFFAOYSA-N 449.331 4.802 0 40 IJAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(Oc3ccccc3)c2)c1 3340982 WSFSDGNWGDREFS-UHFFFAOYSA-N 431.521 4.802 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 4122806 MPQAVIRHGSOSIV-UHFFFAOYSA-N 443.547 4.608 0 40 IJAB CCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1ccc(Cl)cc1Cl 8748158 KKDJIEKALKAMKT-OAHLLOKOSA-N 448.327 4.826 0 40 IJAB O=C(CCC(=O)c1ccccc1)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1 9062084 CMCNWCOLSKTOTM-UHFFFAOYSA-N 440.459 4.591 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(C)cc4)cc3)o2)cc1 9062221 MBIXXBMIIYSTNG-UHFFFAOYSA-N 428.448 4.558 0 40 IJAB Cn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2sc3c(c2c1=O)CCCC3 9219407 PSJDIDNCYWGVNN-UHFFFAOYSA-N 428.623 4.751 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cccc(C)c1)S2 9239420 DPCHIFVHGDZRMS-RTBURBONSA-N 427.961 4.590 0 40 IJAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)N1CCc2ccccc21 9264804 IKCUMDBAYZPRMY-UHFFFAOYSA-N 442.544 4.528 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CC 9307768 OKGPGEPNUGDBBD-UHFFFAOYSA-N 446.960 4.660 0 40 IJAB CC(=O)n1c(S[C@@H](c2ccccc2)c2nc3ccccc3[nH]c2=O)nc2ccccc21 9374923 RGTHHWHVZREAEE-QFIPXVFZSA-N 426.501 4.815 0 40 IJAB CCCCCN(C(=O)Cn1cnc2ccccc2c1=O)c1nc(-c2ccccc2)cs1 9460084 QUADWAKTLGVXMI-UHFFFAOYSA-N 432.549 4.743 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)c1 9729538 ZOPIOBAHVZHWGY-UHFFFAOYSA-N 437.565 4.530 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(N2CCCC2=O)cc1 9847176 MQAGLLWYNOYFEY-UHFFFAOYSA-N 444.516 4.629 0 40 IJAB CC(C)c1ccc(-n2ccnc2SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 10380435 AHEBGDUNKHAXHW-UHFFFAOYSA-N 434.565 4.619 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C(=O)N[C@H](C)c3ccccc3)c2C)cc1 11370366 YMGDGUPCIFLPMT-JSVQFZOWSA-N 445.563 4.679 0 40 IJAB O=C(CCCSc1ccc(NC(=O)c2cccs2)nn1)NCc1ccccc1Cl 11794146 QWWHWQSNLBIQTN-UHFFFAOYSA-N 446.985 4.633 0 40 IJAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H]1CCCN1C(=O)c1ccccc1F 12085349 YMPMQPJZCOICBT-OAHLLOKOSA-N 432.417 4.773 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)C3CCCC3)C1)N2 12181806 FLRHCVDZHUGEJM-SOLBZPMBSA-N 426.527 4.897 0 40 IJAB COc1ccc2nc(-c3cccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3)cn2n1 12441316 GTPBMSKDKIZLSB-UHFFFAOYSA-N 449.319 4.513 0 40 IJAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12608237 AANHRKJAQBOKJA-ZDUSSCGKSA-N 428.838 4.601 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1 12651163 VILSKAGXQUXLEE-UHFFFAOYSA-N 446.657 4.834 0 40 IJAB Cc1cc(C(=O)COc2cccc3c2CCC[C@H]3O)c(C)n1C[C@@H]1COc2ccccc2O1 12786832 YJVDDRGFRSEAAO-AUSIDOKSSA-N 447.531 4.576 0 40 IJAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12887503 ASIPAEWBVNLIPI-MRXNPFEDSA-N 438.505 4.650 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2cccnc2)S1 13575129 MKYKGTUYIKLERV-BTZSEUGTSA-N 426.501 4.776 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCCC1 13583113 OQLYBTUBXXWHAE-UHFFFAOYSA-N 436.533 4.824 0 40 IJAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1cccs1 14094999 OAENHPFYHZQESD-UHFFFAOYSA-N 446.528 4.857 0 40 IJAB COc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cc2ccccc2c1Br 14273136 ZGEGTGQLFVNTOD-UHFFFAOYSA-N 441.325 4.700 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 15693623 SHOBHJPZYPYZBJ-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB CCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(Br)cc2)o1 15881421 GDVJGVGHPMUJGV-UHFFFAOYSA-N 425.286 4.655 0 40 IJAB COc1ccc([C@H]2CCCN2CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c(OC)c1 16382434 MMCWBWFFCHILHC-QGZVFWFLSA-N 440.874 4.734 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(F)cc3)no2)cc1 16847019 BUGQGVCWLUTIIR-UHFFFAOYSA-N 429.498 4.738 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cccnc2)C1 19448867 LZBHGUMAFLPQBE-MUUNZHRXSA-N 441.575 4.738 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@H]1CN(Cc2cccc3cccnc23)CCO1 19702978 OILFKRATBLECJS-HXUWFJFHSA-N 446.576 4.556 0 40 IJAB Cc1cccc(-c2nnc(CSc3nc(-c4ccc(Br)cc4)n[nH]3)o2)c1 19927916 ZLJJCOHXJMIHQO-UHFFFAOYSA-N 428.315 4.885 0 40 IJAB O=C(CCN1c2ccccc2Sc2ccccc21)N1CCN(c2ccccc2O)CC1 26526998 BFZTXCLTURQJGJ-UHFFFAOYSA-N 431.561 4.734 0 40 IJAB COc1ccc(-c2nsc(NC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1OC 27662383 SPLFGAFPFBDZNZ-UHFFFAOYSA-N 433.917 4.510 0 40 IJAB O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)Nc1ccccc1F 33068281 AFIFPZCANAMYJN-UHFFFAOYSA-N 438.846 4.710 0 40 IJAB COc1cc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCO3)cc(OC)c1O 35615966 MTBQYNUZRWUJTC-UHFFFAOYSA-N 439.855 4.850 0 40 IJAB O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(Br)o1 35647007 SALXTDAOCHTPRP-XFFZJAGNSA-N 428.105 4.696 0 40 IJAB CCCCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1 40915770 NHQDMHIRRNJKAX-QHCPKHFHSA-N 447.539 4.783 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1ccc(OC)c(Cl)c1 49545242 SHBFZYLUEFCJCP-QGZVFWFLSA-N 440.887 4.530 0 40 IJAB CC(C)N1CCC[C@H](CNC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)C1 60207145 RJZACSUAZGAWFS-OAHLLOKOSA-N 435.399 4.907 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)Cc3csc(N4CCNC4=O)n3)cc2)cc1C 71851780 QMPVUOMFULRIOF-UHFFFAOYSA-N 438.578 4.622 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359488 FVRYFFGKEWPAEC-MRXNPFEDSA-N 431.920 4.504 0 40 IJAB CCc1nnc(Nc2cncc([C@@H]3CCCN3Cc3ccc4c(c3)CC(C)(C)O4)n2)s1 72376405 CRCFWWWHQKKUEC-SFHVURJKSA-N 436.585 4.685 0 40 IJAB CC(C)[C@H](NC(=O)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)C(=O)OC(C)(C)C 95414228 XVCYXKVLCGIQEH-KRWDZBQOSA-N 435.908 4.673 0 40 IJAB O=C(COc1ccc2c(c1)OCO2)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 96487905 RRSDHIPJYHLRFR-DWHHXGELSA-N 446.459 4.803 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)[C@@H](C)C(=O)N5)o3)cc2C1 102700430 LGWBBPDBYAKTHG-NWDGAFQWSA-N 439.562 4.954 0 40 IJAB O=C(Nc1ccc(Br)cc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 103717028 BQMJNRDIDSFCDG-SNVBAGLBSA-N 445.210 4.599 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc(OC)c1O 214415351 UREXVWDZXNWVSS-FRKPEAEDSA-N 440.304 4.953 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccc(OC3CCCC3)cc2)S(C)(=O)=O)c1 219621098 NBCAMSXKIVKTEK-UHFFFAOYSA-N 430.570 4.501 0 40 IJAB C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 219753253 VUYKPBFZUIGWJM-IERDGZPVSA-N 449.016 4.668 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 222400720 MRPFHDYYRXWFJO-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223515885 IAYAAMKYCBARAF-GOSISDBHSA-N 433.017 4.808 0 40 IJAB Cc1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1N(C)S(=O)(=O)c1ccccc1 224198396 IAPHUIVCHZISJH-HSZRJFAPSA-N 434.561 4.628 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224358630 BARDXJDKTIOBLE-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224507523 WYCHDBXIJAYPQG-NRFANRHFSA-N 426.626 4.542 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COCc1ccccc1 224751356 IVQVFJXIKPGKNX-UHFFFAOYSA-N 448.538 4.904 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225015977 KTLZAMXUISEKLO-UXHICEINSA-N 442.625 4.569 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)Cc1ccccc1Cl 225150210 WFTVXQLNMHAKIE-UHFFFAOYSA-N 442.924 4.640 0 40 IJAB Cc1cc(NC(=S)NCCSCc2ccccc2Cl)ccc1N1CCCC1=O 225297409 PTABPPVZFWTXLH-UHFFFAOYSA-N 434.030 4.995 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C 225478047 VCTRJXUSXHEUQY-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 225571265 RXUYHXAHPFXGNJ-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)C1 247952241 CHAQSPHNEMXNLN-FDRRYCPKSA-N 448.632 4.557 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 253498755 PZNPHSFXILSZTM-YKRFVQTKSA-N 432.645 4.765 0 40 IJAB biogenic COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]1 255931762 JFIZZULTLFRRMY-UHFFFAOYSA-N 442.850 4.883 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257254696 KEGWIFVRXSKGTG-QFIPXVFZSA-N 434.927 4.941 0 40 IJAB CCCc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n(C)n1 257295926 RALVTVCGEBTJJT-KRWDZBQOSA-N 426.948 4.625 0 40 IJAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5cccc(F)c5[nH]4)C3)o2)cc1 257296341 RCJHNHOZMWGXEB-SFHVURJKSA-N 433.483 4.914 0 40 IJAB CC(C(=O)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1)(c1ccccc1)c1ccccc1 257299751 RRKMJMLNGVWLRT-NRFANRHFSA-N 439.559 4.587 0 40 IJAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O 409141326 HPSGHLOEJKDDAW-LDADJPATSA-N 448.338 4.711 0 40 IJAB CCOc1ccc(-c2c(C)s/c(=N\C(=O)c3cccc(Br)c3)n2C)cc1 409207602 YJTIDOPNUVWKLO-XDOYNYLZSA-N 431.355 4.964 0 40 IJAB Cc1nc2cccc(-c3noc(-c4cccc(NC(=O)[C@H]5Cc6ccccc6O5)c4)n3)c2[nH]1 556325703 NPYZGVRJXUAPIK-OAQYLSRUSA-N 437.459 4.531 0 40 IJAB CCOC(=O)C[C@@H](NC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1)c1cccc(OC)c1 604078285 XKXOCIOLKBUJMB-IFXJQAMLSA-N 438.446 4.769 0 40 IJAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN(Cc1ccccc1C(F)(F)F)CC1CC1 1654428183 UHQQATYQRLDBRH-UHFFFAOYSA-N 445.485 4.681 0 40 IJAB CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(F)c1 1671304233 GEONAEDUBFIORN-FQEVSTJZSA-N 434.330 4.998 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)cc1 650890 OCQRNORDLDNSRC-UHFFFAOYSA-N 445.544 4.877 0 40 IJAB COc1cc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)c(OC)cc1Cl 652953 ABTQBRZMBIKPQV-UHFFFAOYSA-N 432.761 4.527 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1 1376595 BWMHZOCFCQOHJB-XMMPIXPASA-N 443.478 4.514 0 40 IJAB COc1ccc(-c2csc(N3N=C(/C=C/c4ccco4)C[C@@]3(O)C(F)(F)F)n2)cc1 1411808 LKECYMUGOAETPH-MBNRZODZSA-N 435.427 4.942 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c1C 2626908 UUQNGTBGIKIIPX-UHFFFAOYSA-N 445.544 4.817 0 40 IJAB COc1ccc(Cn2cc3c(-c4ccc(OC)cc4)nnc-3c3cc4c(cc32)OCO4)cc1 2688480 HAKMKRCTXRRMBF-UHFFFAOYSA-N 439.471 4.997 0 40 IJAB CC(=O)c1cccc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 3225570 UYRZDXPCYCRJQN-UHFFFAOYSA-N 433.304 4.722 0 40 IJAB CCCC1=C(C(=O)OC)[C@@H](c2ccc(C(=O)OC)cc2)NC(=O)N1c1ccc(Cl)cc1 3348834 WTESNXZQYGYOQB-HXUWFJFHSA-N 442.899 4.625 0 40 IJAB O=C(NC1c2ccccc2Oc2ccccc21)c1ccc(I)cc1 4017314 VHHQUUJWLIFPOB-UHFFFAOYSA-N 427.241 4.916 0 40 IJAB COc1cccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)c1 8667113 DTABBKIZIHGZTM-HSZRJFAPSA-N 425.444 4.533 0 40 IJAB Cn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccc(C(C)(C)C)cc1 8825649 VCHFXAPHXCTVNX-UHFFFAOYSA-N 448.552 4.560 0 40 IJAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 8831738 PDWVARAKBPQGHP-UHFFFAOYSA-N 444.604 4.622 0 40 IJAB O=C(Nc1cccc(Br)c1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 8994074 BOJSCVQTGUVEJB-UHFFFAOYSA-N 440.341 4.604 0 40 IJAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1c(F)cccc1Cl)CCCS3 8994128 JHOVMYMHFBAGKL-UHFFFAOYSA-N 429.904 4.696 0 40 IJAB O=C(COC(=O)c1cccc(OCc2ccccc2)c1)Nc1ncc(Cl)cc1Cl 9125003 DJVSXXMABVLFKO-UHFFFAOYSA-N 431.275 4.763 0 40 IJAB COc1ccc(OC)c(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)c1 9224693 BTODQYLWBNYNCX-UHFFFAOYSA-N 439.475 4.578 0 40 IJAB COc1ccc(CC(=O)N2CCN=C2SCc2ccc(Cl)c(Cl)c2)cc1OC 9277554 RHUMSLJWLSPSDK-UHFFFAOYSA-N 439.364 4.685 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1OC 9304568 ONHHWIUNTKAARG-QFIPXVFZSA-N 444.487 4.621 0 40 IJAB Cc1cccc(-c2nc3scc(CCNC(=O)c4cccc(C(F)(F)F)c4)n3n2)c1 9568929 KOOWOCHZCVVORA-UHFFFAOYSA-N 430.455 4.758 0 40 IJAB COc1ccccc1[C@H]1[C@@H](C(=O)Nc2cccc(C)n2)CCC(=O)N1c1ccc(C)cc1 9671034 FLVDRADROLGCDU-OFVILXPXSA-N 429.520 4.830 0 40 IJAB CC(=O)Nc1cccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1 9712508 FYYDUOCTWVOBOO-NRFANRHFSA-N 437.883 4.648 0 40 IJAB O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccc(Cl)cc1)c1sccc12 9971125 XQSRSPWJSOLVCS-UHFFFAOYSA-N 441.925 4.569 0 40 IJAB COc1cc(C)c(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1OC 10236960 HQLKEUGKKUVMFP-UHFFFAOYSA-N 425.485 4.709 0 40 IJAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1=O 10461866 XAOXFEDFYZCSER-INIZCTEOSA-N 447.457 4.545 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(-c3cccs3)n2C)o1 10710411 RHGDSVRFSHBBIJ-UHFFFAOYSA-N 436.522 4.849 0 40 IJAB CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@@H]3CC(c4ccc(F)cc4)=NN31)C(=O)N2 12130231 STOVDFZFUJDFKB-BKMJKUGQSA-N 443.478 4.745 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 12643274 KUVCKLNWYNEHGS-HWTMRPIDSA-N 448.658 4.575 0 40 IJAB COc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NCc2ccco2)cc1OC 12706130 WCJJWBATJNVLOO-RWEWTDSWSA-N 438.867 4.859 0 40 IJAB Cc1ccc(F)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)c1 12797916 AEVPECUEGGOPMY-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1ccccc1 12867951 DMLSTMRBILFJPZ-IBGZPJMESA-N 442.972 4.884 0 40 IJAB O=C(Nc1ccccc1C(=O)NC1CC1)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 12993552 AJEPYHHUSNYQHZ-UHFFFAOYSA-N 446.894 4.930 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 13014611 HHRRGHLFGTWUKD-UHFFFAOYSA-N 449.981 4.537 0 40 IJAB COc1ccc(C(=O)N[C@H](C(=O)Nc2cc3oc4ccccc4c3cc2OC)C(C)C)cc1 13148016 BUVXBUGAAUMFDB-DEOSSOPVSA-N 446.503 4.996 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4F)n12)CC[C@@H](C)C3 13499711 USDFCIPKOMGRPX-LLVKDONJSA-N 441.557 4.642 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@H]4C)n12)CC[C@H](C)C3 13499808 AAMVMQWWPYQZOT-UONOGXRCSA-N 443.642 4.519 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(C(C)C)cc3)cs2)c1 15881034 AZIVEFPASFKAEX-UHFFFAOYSA-N 439.537 4.717 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1F 15997371 NGOMERCHDBFHOC-UHFFFAOYSA-N 438.952 4.615 0 40 IJAB CCOc1ccc(-c2cs/c(=N\c3ccccc3)n2N2CC(C)(C)NC(C)(C)C2)cc1 16740008 RSUAVJQZVPNGRI-RWEWTDSWSA-N 436.625 4.946 0 40 IJAB O=C1CC[C@]2(CCCN(C(=O)CCCc3c[nH]c4ccccc34)[C@@H]2c2cccc(F)c2)N1 19376021 UDNQABVBJRCXJX-FTJBHMTQSA-N 433.527 4.642 0 40 IJAB Cc1ncccc1C(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)CC1 19582826 JVUGTPZOYVPJEF-PKOBYXMFSA-N 449.521 4.724 0 40 IJAB CC[C@@H]1CCc2c(sc(NC(=O)C[C@@H](C)CC(=O)O)c2C(=O)NCc2ccccc2)C1 19636858 LMUCYDMVFFIYNG-HZPDHXFCSA-N 442.581 4.632 0 40 IJAB COc1cccc(Cc2ccc(C3CCN(C(=O)c4nc5ccc(F)cc5[nH]4)CC3)nc2)c1 19690523 FOHLZFSDWCHTMQ-UHFFFAOYSA-N 444.510 4.716 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)CC2CCCC2)CC1 19700133 CSVFCNRTQGTXNL-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@H]1CN(Cc2ccc(Cl)c(F)c2)CCO1 19703201 VLIRXINDJCJUCK-GOSISDBHSA-N 447.963 4.801 0 40 IJAB Cc1nc(C2CCN(CCCc3ccccc3)CC2)ncc1C(=O)NCc1ccc(F)cc1 19753124 GNXBQJKNMFJPBJ-UHFFFAOYSA-N 446.570 4.666 0 40 IJAB COc1ccccc1C(=O)N1CCCC[C@@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 19765036 WQIFORLBKLOVFE-OAQYLSRUSA-N 448.498 4.552 0 40 IJAB COc1cc(OC)cc(C(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1 20228102 IPUBAOACRGWQJC-OAQYLSRUSA-N 449.894 4.927 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(C)Cc2ccc(Cl)cc2)cc1 20456513 MVGUCBJSFAUMRK-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2Cl)cc1 20483519 FLCDTJSQWNCTNI-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB COc1ccc(-c2csc(CN3CCN(C(=O)c4cccc5ccccc45)CC3)n2)cc1 21687987 ONZYXMYPAUOBNJ-UHFFFAOYSA-N 443.572 4.930 0 40 IJAB CC(C)[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O 21936043 JNBSQYCIQZLEQW-ACJLOTCBSA-N 440.956 4.715 0 40 IJAB CCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccccc1 22109782 WEJHXBZINOXOAG-UHFFFAOYSA-N 433.375 4.978 0 40 IJAB CSc1ccc(CN(C)C(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1 23531246 FZEMYLUBTIECLI-LFCNWEHWSA-N 428.642 4.724 0 40 IJAB Cc1cc2oc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)c(C)c2cc1C 28287386 QZWUCCFQPGKLHK-NRFANRHFSA-N 426.944 4.815 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 29264552 DTYPGRZJWYVASR-DEOSSOPVSA-N 440.499 4.629 0 40 IJAB Cc1ccc(Cn2nccc2NC(=O)c2cc(-c3ccc(Br)cc3)on2)cc1 32593748 PFXRXOWNBXJRJM-UHFFFAOYSA-N 437.297 4.910 0 40 IJAB COc1ccc(C(=O)Nc2cnc(C)n2-c2nc(-c3ccc(F)cc3)cs2)c(OC)c1 32615881 MTIPVGRFFMMQDB-UHFFFAOYSA-N 438.484 4.713 0 40 IJAB Oc1ccccc1N1CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)CC1 32819316 PEIVOVGOMQNQNP-UHFFFAOYSA-N 432.955 4.766 0 40 IJAB Cn1c(SCC(=O)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 33787054 RTUXXLDGBFOTRG-UHFFFAOYSA-N 428.311 4.966 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2Cl)CC1 37526408 AMXHAOGNAFWPQN-UHFFFAOYSA-N 430.957 4.820 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)c1 38771467 IPOPYCQTEZHTGX-KRWDZBQOSA-N 434.989 4.622 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(CC)cc2Br)cc1Cl 44903510 KANRZVVETPBGKY-UHFFFAOYSA-N 440.721 4.859 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1Cl 57313307 DVEKIKHKNTXKNG-UHFFFAOYSA-N 427.913 4.929 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccsc3c2=O)cc1C 57428488 VGWSLRGXCNFAAU-MRXNPFEDSA-N 427.595 4.557 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1-c1nn2c(C)nnc2s1 59294437 XLMAPRZCLLXGFL-UHFFFAOYSA-N 434.308 4.729 0 40 IJAB COc1ccc(-n2c(SCc3ccc(F)c(F)c3)nc3ccccc3c2=O)c(OC)c1 67258925 CHBIVRLBJLRILE-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB NC(=O)c1sc2ccccc2c1C[C@H]1CCCN1Cc1ccc(Oc2ncccn2)cc1 72370310 YHHYGCBCOTZMLB-GOSISDBHSA-N 444.560 4.790 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1[C@@H](OC(=O)c1ccc2nccnc2c1)C(F)(F)F 95408859 ZFMVNEWTIOGJNG-HXUWFJFHSA-N 426.398 4.893 0 40 IJAB Cc1noc(C)c1[C@H](C)CC(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 95973678 RCVVFWKAQJBGAJ-CQSZACIVSA-N 428.510 4.620 0 40 IJAB COC(=O)c1c(C)n(C(=O)C(C)(C)Oc2ccc(Br)cc2)c2ccccc12 216934195 ORHVJCFHIUFUHH-UHFFFAOYSA-N 430.298 4.997 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 222496524 CILTYSZUXMLAMN-AOMKIAJQSA-N 448.966 4.752 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222505765 ZQEPFQPKDOOXDB-IBGZPJMESA-N 440.968 4.787 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2C)cc1 222764763 BDIZBWOEPILEGN-UHFFFAOYSA-N 436.577 4.855 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCSC3CCCCC3)c2)c1 223948304 JILKXFWJRMUCSS-UHFFFAOYSA-N 432.611 4.592 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccccc1 224034167 OYYISLBSLDRSJQ-QHCPKHFHSA-N 426.626 4.935 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224034619 IINLBIJUYUCIOK-QGZVFWFLSA-N 442.968 4.892 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 224358241 ACXGFAYFFRDKGY-QHCPKHFHSA-N 442.987 4.757 0 40 IJAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1cccc(Cl)c1 224493063 CHGSBVAKNMXAFH-UHFFFAOYSA-N 439.895 4.976 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl 224668681 UFYPJNHBGKQLFA-IBGZPJMESA-N 442.987 4.893 0 40 IJAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224983303 JZBSKKPICZZBIX-SANMLTNESA-N 446.566 4.841 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 225010320 PGNAVCJGRJKSAD-QGZVFWFLSA-N 449.016 4.774 0 40 IJAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccco1)Nc1cccc2ccccc12 225697878 UBWKQHJTVCWIKV-RPWUZVMVSA-N 442.544 4.829 0 40 IJAB O=C(N1CCC[C@@H](Cc2ccc3[nH]ncc3c2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 257340722 ZHHHEAIDJPYXBP-HXUWFJFHSA-N 449.570 4.913 0 40 IJAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)c(C)c1 260801717 LLPNTQMWSWPRLI-SIKLNZKXSA-N 449.016 4.625 0 40 IJAB CCOc1cc(C(=O)Nc2c(C)cccc2C)cc(I)c1OCC 408619535 IWLMJBOBSSQYKP-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)ccc1OCc1ccc(F)cc1 408633444 YLPAEJNMJFXOLL-UNOMPAQXSA-N 443.500 4.702 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O 409208218 ARHAIWMTPJIWMM-UOEVCUDDSA-N 425.506 4.644 0 40 IJAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409250974 ZDKPTJULJYDVHJ-DEDYPNTBSA-N 435.480 4.600 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 409344993 LWFZRSDOIYUTPI-CTFRJJSNSA-N 440.521 4.548 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2cccc(OC)c2o1 409349180 UVELKPBALHXJKE-UHFFFAOYSA-N 426.473 4.590 0 40 IJAB Cc1nc(C)n(C2CN(C(=O)c3c4c(nc5ccccc35)/C(=C\c3ccccc3)CC4)C2)n1 549739465 ASZBJUADVJFWAH-ZHZULCJRSA-N 435.531 4.627 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1C 649288 TVGGMQSJIWYKHU-UHFFFAOYSA-N 445.386 4.846 0 40 IJAB COc1ccc(CNC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 901046 ODPKYFRGIZHQLV-AWEZNQCLSA-N 447.482 4.968 0 40 IJAB COc1cccc(C2=N/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)O2)c1 1122714 UYPRYZJRIJFFMB-CIAFOILYSA-N 433.435 4.766 0 40 IJAB CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2098912 VGFWZHOJUZTKHR-SHACYNPGSA-N 447.487 4.673 0 40 IJAB biogenic Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccccc1 2429456 QNVHLVGBGAZRLQ-UHFFFAOYSA-N 448.935 4.701 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2cccnc2)c(C)c1 2622437 GWDQZTVTKKVBTG-UHFFFAOYSA-N 441.560 4.628 0 40 IJAB CCc1ccc(C(=O)c2cnc3ccc(OC)cc3c2S(=O)(=O)c2ccccc2)cc1 2712947 NXBPUNMCXLSFMF-UHFFFAOYSA-N 431.513 4.870 0 40 IJAB Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)c1 3062939 IVKLTXNLNLZXFR-LQDNNDEMSA-N 444.328 4.898 0 40 IJAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCc4ccccc43)c2)cc1C 3217410 XKSJITIZFNFYCK-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Br)o1)c1ccccc1 3223247 CJPSGLSLPSJPMY-LJQANCHMSA-N 444.281 4.978 0 40 IJAB O=C(COC(=O)COc1ccccc1-c1ccccc1)Nc1ncc(Cl)cc1Cl 3273576 ZZMCZCODVRFJPP-UHFFFAOYSA-N 431.275 4.616 0 40 IJAB O=C(COC(=O)c1cccc(OCc2ccccc2)c1)Nc1ccc(OC(F)F)cc1 3282076 NYIOXNUZWNRCSA-UHFFFAOYSA-N 427.403 4.663 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccccc3)cc2)cc1OC 3582164 ZVESEKVOHXVQQM-OQLLNIDSSA-N 426.476 4.603 0 40 IJAB aggregator,biogenic CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1 4418968 SKPGVCIOAUBKMJ-UHFFFAOYSA-N 428.598 4.517 0 40 IJAB CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 5099881 QSGAQKWTHIIAIA-QHCPKHFHSA-N 427.610 4.937 0 40 IJAB Cc1cc(=O)c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nn1-c1ccccc1Cl 5279310 OYGWLUGVBJWSJW-LJQCHSNASA-N 425.960 4.529 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1 8432847 CEVXNXJGTYHRCT-SHTUXQJQSA-N 435.351 4.522 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)Nc1ccc(N3CCOCC3)cc1)oc1ccccc12 8719990 PEVQOWZCRJIEJD-KRWDZBQOSA-N 445.519 4.870 0 40 IJAB CCC[C@@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(-c4ccccc4)coc32)oc1=O)C(=O)O 8877115 PMHJRDOEFQMISO-LJQANCHMSA-N 447.487 4.735 0 40 IJAB biogenic CCSc1ccccc1C(=O)N1CCN(c2nc3c(OC)ccc(C)c3s2)CC1 9346967 LMGSNCKUUXKKKW-UHFFFAOYSA-N 427.595 4.688 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NCc1n[nH]c(=S)n1-c1cccc(Cl)c1 9368568 DTLVTFMQZLYEMM-UHFFFAOYSA-N 443.743 4.585 0 40 IJAB COc1ccc(-c2cc(C(=O)NCC(=O)Nc3c(C)cccc3C)c3ccccc3n2)cc1 9442781 CKXKCIMFTAWKRH-UHFFFAOYSA-N 439.515 4.896 0 40 IJAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC 9972981 PEGPKIDGJQCETA-FBJMNJBLSA-N 442.899 4.501 0 40 IJAB COc1ccc2oc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nc2c1 10128931 ZIEULMCHWPTHKO-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB Cc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10336925 JKEHORYLNQVREQ-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CCOC(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3Cl)sc2c1 12378192 VQDSJDLQYALCSO-UHFFFAOYSA-N 425.293 4.797 0 40 IJAB COc1cccc(CNC(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)c1 12597209 PBJBMAABXFYMPX-UHFFFAOYSA-N 428.583 4.822 0 40 IJAB CCOc1ccc(-n2c(SCc3ccc(C(=O)OC)cc3)nc3ccccc3c2=O)cc1 13068506 ZWSAEUPITGQMAW-UHFFFAOYSA-N 446.528 4.863 0 40 IJAB COc1ccc(CN(C)c2nc(C)nc3sc4c(c23)CCCCC4)c(OC)c1OC 13075574 OGBZVQHPYHVQBX-UHFFFAOYSA-N 427.570 4.931 0 40 IJAB CCN(C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O)c1ccc(F)cc1 13113197 NEYPRIIEKQGTEV-UHFFFAOYSA-N 427.526 4.687 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)N(C)Cc1ccccc1 13114969 IEUXUEHFARBYDF-LJQANCHMSA-N 443.576 4.528 0 40 IJAB CC1CCN(c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2)CC1 13121461 OITNJZMMPGYPAU-UHFFFAOYSA-N 438.531 4.874 0 40 IJAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(Oc2ccccc2)cc1 13129158 HSQDQTWJQHBJRL-UHFFFAOYSA-N 430.485 4.780 0 40 IJAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13499270 SHFCTVSKHDCLAG-QFIPXVFZSA-N 448.571 4.715 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCCCC4)n12)CC[C@@H](C)C3 13499847 YNTUABNNPLCCJU-CQSZACIVSA-N 443.642 4.521 0 40 IJAB COc1ccc(Cc2nc3c4c(C)c(C)n(-c5ccc(C)c(C)c5)c4ncn3n2)cc1OC 15842360 ASPWBMCXOADYNA-UHFFFAOYSA-N 441.535 4.910 0 40 IJAB COc1ccc(Br)cc1[C@@H]1N=C(O)c2c(sc3c2CCN(C(C)C)C3)N1 15946332 KGZQGRZFBSIMRM-QGZVFWFLSA-N 436.375 4.715 0 40 IJAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1 16000580 AVXNEERVFPSCEX-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@H]4C[C@@H]4c4ccc(Cl)cc4)C3)cc2n1 19116986 IQAGSCYULMNRDZ-OIISXLGYSA-N 448.876 4.830 0 40 IJAB Cc1nc(-c2ccccc2)c(CC(=O)NCCn2cc(-c3ccncc3)c(C3CC3)n2)s1 19240606 APTRRFODMYJLFB-UHFFFAOYSA-N 443.576 4.613 0 40 IJAB Fc1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CCN(Cc4ccccn4)C3)n2)c1 19401534 ITCZWEIFDNOSRL-IBGZPJMESA-N 426.499 4.806 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)cc(C)nc21 19646215 SYKJOGQVQLFJDG-UHFFFAOYSA-N 447.543 4.627 0 40 IJAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 19694454 WOAISTCNAIICNT-JOCHJYFZSA-N 436.506 4.784 0 40 IJAB CCN(C(=O)c1cccnc1N)[C@H]1CCO[C@@H](c2ccccc2-c2cc(F)cc(F)c2)C1 19711907 KTBLCMXUIFCBJV-WMZHIEFXSA-N 437.490 4.991 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 20610831 SUDGVWCKYPGEIT-LFYBBSHMSA-N 434.883 4.743 0 40 IJAB CSc1nc2ccc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)cc2s1 22020204 VKCPRXZNQWETAZ-UHFFFAOYSA-N 444.559 4.837 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c(C)c1 22279934 YDERQUPQIIQEGU-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 27822939 CCAKNCPWLUAVDR-UHFFFAOYSA-N 437.005 4.728 0 40 IJAB Clc1ccc(-c2nc(CSc3nnc([C@H]4COc5ccccc5O4)o3)no2)cc1 28189648 HVVNOQDKDWKEML-OAHLLOKOSA-N 428.857 4.578 0 40 IJAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 32610408 UMZVDJQWMNWHIF-GJZGRUSLSA-N 440.327 4.673 0 40 IJAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(Nc4ccc5[nH]ncc5c4)c23)cc1 32717189 VTNPCISPGIFCEM-UHFFFAOYSA-N 442.548 4.810 0 40 IJAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1ccccc1N1CCCC1=O 32898976 MMBMKUAPNSSZSV-UHFFFAOYSA-N 425.485 4.549 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)S[C@@H](C)c1nc(N)nc(Nc2ccccc2)n1 40018160 UHKQLUGNULTMOV-KBPBESRZSA-N 442.976 4.981 0 40 IJAB O=C(Nc1ccc2[nH]c(-c3ccccc3Cl)nc2c1)c1ccc(N2C(=O)CCC2=O)cc1 40156228 PDTUATPHVYCWJD-UHFFFAOYSA-N 444.878 4.789 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)c4nccc5ccccc45)C3)cc(C(F)(F)F)n2n1 72340926 ZJRKDCCYFZQWJX-MRXNPFEDSA-N 439.441 4.625 0 40 IJAB Cc1cc(-c2cncnc2)cc([C@H]2CCCN(Cc3cc4ccccc4nc3N(C)C)C2)n1 72353672 OEEBMDGLRKSQCD-NRFANRHFSA-N 438.579 4.841 0 40 IJAB Cc1ncsc1C(=O)N1CCC([C@@]2(C)CCCCN(CCc3ccccc3)C2=O)CC1 72371984 XVIQFEZCJWJIRM-RUZDIDTESA-N 439.625 4.565 0 40 IJAB COc1ccccc1CNC(=O)c1cc2c(c3ccccc3n2C(C)C)n1C(=O)N(C)C 96037375 LBSUHCZERUPOOP-UHFFFAOYSA-N 432.524 4.645 0 40 IJAB Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(-c3cccc(Cl)c3)c(C)c2n1 96766513 KRTMOAYDJYYCHQ-UHFFFAOYSA-N 431.971 4.989 0 40 IJAB Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2cc(C)on2)cc1 96876555 QYUILYCHFKPZNW-VXLYETTFSA-N 433.489 4.697 0 40 IJAB C[C@H](C(=O)NC[C@H]1CC[C@H](c2nc(N(C)C)ncc2-c2ccncc2)CC1)c1ccccc1 100739124 JJDSQNONKPTIDD-SXWKCWPCSA-N 443.595 4.798 0 40 IJAB NC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCCCCCCCC2 102164389 BVGGTJJWFYUXAB-SAKMYQHLSA-N 446.613 4.752 0 40 IJAB CCOc1ccc(N2C[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 103716398 LUSDSPUYBUGAGH-GFCCVEGCSA-N 426.822 4.749 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)cc1O 222662729 XIROSBYMGIWNEX-ZUSMLRIVSA-N 448.386 4.928 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 222985405 DFOYEPSOSYQATO-IRXDYDNUSA-N 449.016 4.559 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223875083 XEGPKDWPRXQDFP-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224304616 LQYIYFHUDHLMFE-IBGZPJMESA-N 442.575 4.692 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](C)c3ccccc3)c(Cl)c2)cc1 224404441 FGNAAOOYFJGQLN-KRWDZBQOSA-N 442.968 4.983 0 40 IJAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 224410676 HXQLGWITVHCKDM-PKTZIBPZSA-N 429.524 4.643 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 225082841 GUWGTVWHAKFDEC-IBGZPJMESA-N 436.577 4.706 0 40 IJAB O=C(O)COc1cc2c(cc1-c1cc(-c3ccc(F)cc3)n(Cc3ccccc3)n1)OCO2 257213379 CHHYGRZPRNVDEP-UHFFFAOYSA-N 446.434 4.597 0 40 IJAB CCC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(S(C)(=O)=O)cc2)C1 257251565 JRGVVEFLQGISNM-RZUBCFFCSA-N 435.973 4.621 0 40 IJAB CCc1nn(C)c(C(=O)N2CCC[C@H](c3cc(-c4cccc(OC)c4)cc(C)n3)C2)c1C 257335708 YLMUYNQDNGLQLW-FQEVSTJZSA-N 432.568 4.690 0 40 IJAB CCn1c(S/C(=C\c2cc(OC)ccc2OC)C(=O)O)nnc1-c1ccc(Cl)cc1 408632342 DPFKHLFHCOXWPU-PDGQHHTCSA-N 445.928 4.853 0 40 IJAB O=C(N[C@H]1CCCN(c2ccc(C(=O)O)cc2)C1)OCC1c2ccccc2-c2ccccc21 521396605 PWVPDGFNVVUWFB-IBGZPJMESA-N 442.515 4.892 0 40 IJAB Cc1cc(C)cc(-c2nnc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)s2)c1 604264492 KRZNBYHUVGGCER-UHFFFAOYSA-N 433.537 4.818 0 40 IJAB O=c1c2ccccc2nc(SCc2csc(Br)c2)n1-c1cccnc1 643094234 CRESZBSLOCYWPS-UHFFFAOYSA-N 430.352 4.897 0 40 IJAB CCN1CCCCCN(C(=O)C2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583147 JBBGEFLMDRVOIH-QHCPKHFHSA-N 434.580 4.561 0 40 IJAB COc1ccc(Cc2nnc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)s2)cc1OC 804718 FSXOSRAWCKFORN-UHFFFAOYSA-N 447.944 4.596 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 824354 ZGTQBTWYLUEFPF-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CSc1nc(NC[C@@H]2CCCO2)c2sc3nc(C)c4c(c3c2n1)CC(C)(C)OC4 2253806 WGOBTZSQKZORIA-LBPRGKRZSA-N 430.599 4.712 0 40 IJAB CCCn1c(SCC(=O)OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2335883 YVJFVYYCENXVEJ-UHFFFAOYSA-N 426.582 4.734 0 40 IJAB biogenic CCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2427982 JWNAJZDDIINUNL-UHFFFAOYSA-N 448.523 4.910 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2C(C)C)cc1 2644708 VYSCNTDCYPVOOS-UHFFFAOYSA-N 426.542 4.657 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3ccc(OC)cc3c2=O)cc1 2687703 NCFWQVATFGMJDE-UHFFFAOYSA-N 443.499 4.697 0 40 IJAB CC[C@@H]1CO[C@](C)(CCC(C)C)N1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2722908 LTPADVPULKMICK-WAIKUNEKSA-N 427.570 4.621 0 40 IJAB C[C@@H](C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ncc(C(F)(F)F)cc1Cl 3134698 ILDZPNJBIOTOEO-GFCCVEGCSA-N 432.273 4.860 0 40 IJAB C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3274242 HIXFADKTNBHNNE-SECBINFHSA-N 442.759 4.957 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)NCCc1ccccc1 3330274 XRMQXNLGRGWEMT-UHFFFAOYSA-N 446.551 4.584 0 40 IJAB Cc1ccc(C)c(-c2nnc(OCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)c1 3398177 GNWIOAKDJQFDLW-UHFFFAOYSA-N 427.460 4.660 0 40 IJAB Cc1cccc(NC(=O)COC(=O)COc2c(C)cc(Br)cc2Cl)c1C 3406740 BKCLIGOWCVSTAY-UHFFFAOYSA-N 440.721 4.588 0 40 IJAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1 8845305 RMSOXBTYIBCEIL-CLOONOSVSA-N 447.535 4.685 0 40 IJAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(Oc2ccccc2)c1 9156491 FYPINTDGQZTBOP-UHFFFAOYSA-N 435.505 4.879 0 40 IJAB CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1 9172491 SNPCAFAOTVSORN-UHFFFAOYSA-N 444.597 4.848 0 40 IJAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1c2ccccc2OC[C@H]1c1ccccc1 9223473 FXJJBJHUZMXRJW-SFHVURJKSA-N 436.924 4.870 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)cc1C)S2 9239273 YDDQTKMGXKRZFL-RBUKOAKNSA-N 427.961 4.509 0 40 IJAB CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2N=CNC2=N3)cc1 9292330 VNKJAEUYKBMNEQ-PKTZIBPZSA-N 425.517 4.608 0 40 IJAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCC)cc1OC 9409231 VROHAKWAGKCPMY-XMMPIXPASA-N 435.524 4.925 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1 9594210 FWBDJRCQZWXSME-FQEVSTJZSA-N 432.476 4.589 0 40 IJAB CCOc1ccc(Nc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1 9613572 IOAYNVNYOYYGMI-UHFFFAOYSA-N 444.626 4.858 0 40 IJAB CN(C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1 9664985 DALOURKTEQFOMK-UHFFFAOYSA-N 448.523 4.741 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c(C)n1C[C@H]1CCCO1 9793157 WERCXWOYHWMBFE-MRXNPFEDSA-N 436.537 4.790 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1NC(=O)c1ccccc1F 10060016 VSODAKTZOCAXOS-UHFFFAOYSA-N 442.512 4.894 0 40 IJAB O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)N1CCN(c2ccccc2O)CC1 10262760 DTDXZBSWDFSROQ-HXUWFJFHSA-N 446.576 4.599 0 40 IJAB COc1ccc(-c2c(C)nn3c(=O)cc(CSc4nc5ccccc5s4)[nH]c23)cc1 10338907 ZNNZLSIALQIJHU-UHFFFAOYSA-N 434.546 4.909 0 40 IJAB Cc1ccc2cc(CCNC(=O)c3cc(Br)ccc3Cl)c(=O)[nH]c2c1C 11726476 NQNRREBLKHFRHP-UHFFFAOYSA-N 433.733 4.533 0 40 IJAB Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)c2cc(C(C)C)no2)n1 12089202 SBVZMAJQMOWDEW-UHFFFAOYSA-N 427.508 4.801 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2ccc(Cl)cc2c1=O 13116906 KLQYFWCJJXNYHI-OAHLLOKOSA-N 441.984 4.776 0 40 IJAB O=C1N[C@@]2(CCC[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]32)NN1c1ccccc1 13395465 UBLXJJQOWTZNHB-BIATYSSJSA-N 426.520 4.779 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13501136 TXOXHMMNOKDECT-JOCHJYFZSA-N 436.604 4.864 0 40 IJAB O=C1C[C@H](c2ccc(OCCc3ccccc3)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 13593279 FGMYBOJRKKMEST-JOCHJYFZSA-N 437.499 4.533 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br 13683780 GZPHHUCLOYRXAD-UHFFFAOYSA-N 439.737 4.506 0 40 IJAB CCOc1cc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O 13995377 CLPYRVOXZVNWJF-RNODOKPDSA-N 427.501 4.587 0 40 IJAB O=c1cc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)nc2ccc(Cl)cn12 16051143 NQPOPQQWWWNUHP-UHFFFAOYSA-N 449.923 4.540 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(S(=O)(=O)C4CCCCC4)C3)noc2n1 19522029 OHOQUIZHHBGNSQ-CYBMUJFWSA-N 445.507 4.646 0 40 IJAB CC(=O)N[C@H]1C[C@@H](c2ccc(NC(=O)c3ccc4c(c3)nc(C)n4C)cc2)O[C@@H](C(C)C)C1 19711782 XYJXKPUSEVOVCT-SDUSCBPUSA-N 448.567 4.515 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)CC2CCCC2)nc2c1CCC(=O)N2CC1CCCCC1 19743170 QUJXRLJTEZLQDE-JOCHJYFZSA-N 438.616 4.888 0 40 IJAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CN2CCCC2=O)cc1 20037096 BOEROGKHIBQMTK-UHFFFAOYSA-N 432.907 4.946 0 40 IJAB CC[C@@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 20104692 MGRAJPOPIGYLNM-SFTDATJTSA-N 437.005 4.788 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 20112090 BPFZFOSSQNJBCH-RCZVLFRGSA-N 432.545 4.861 0 40 IJAB Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1 20582768 PCHUQAZAQMLPBY-UHFFFAOYSA-N 442.953 4.657 0 40 IJAB CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(F)cc12 20647937 SWFYXSGFPPOEFB-AYPBNUJASA-N 440.927 4.916 0 40 IJAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 21007151 JBNNEZYGAXVWNT-QGZVFWFLSA-N 441.578 4.531 0 40 IJAB Brc1ccc(-c2c[n+](-c3ccc4c(c3)OCCO4)c3n2CCCCC3)cc1 27788692 VMILOJBVDCBRCV-UHFFFAOYSA-N 426.334 4.692 0 40 IJAB Cc1ccc(Cn2cc(Br)c(NC(=O)COc3ccc(Cl)cc3)n2)cc1 28230385 HZYXMAYROHYEDX-UHFFFAOYSA-N 434.721 4.673 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1C 29706164 VKISRBHOJFRUTG-UHFFFAOYSA-N 438.531 4.597 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3ccccc3c2=O)cc1 32691648 AYTRNVPFHGILBV-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB C[C@H](NC(=O)Nc1ccccc1)C(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 32721808 RLEXZKWYEBJHNW-OOXRCSQSSA-N 425.532 4.610 0 40 IJAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)c1cc(Br)ccc1F 32966507 XLWGSWHJXOVQRZ-UHFFFAOYSA-N 441.713 4.774 0 40 IJAB O=c1c2ccccc2n2c(SCc3ccc(F)cc3)nnc2n1CCc1ccccc1 33256482 LQNJDAXHQQUEMN-UHFFFAOYSA-N 430.508 4.718 0 40 IJAB CCn1ncc([C@@H](C)NC(=O)c2cc(C3CC3)nc3onc(-c4ccc(OC)cc4)c23)c1C 36619059 MASIPVTUMGGBOU-CQSZACIVSA-N 445.523 4.792 0 40 IJAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C(C)=O)c3)c2c1=O 48987113 HMRDKOSBJBLGDQ-UHFFFAOYSA-N 442.519 4.506 0 40 IJAB O=c1[nH]c(N2CCN(Cc3ccccc3)CC2)nc2c(-c3cccc(Cl)c3)csc12 48988960 WUWGJSBZAGCBAT-UHFFFAOYSA-N 436.968 4.627 0 40 IJAB C[C@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc2ccccc2c1 57383304 IOFOLEQWBJNING-HNNXBMFYSA-N 439.441 4.729 0 40 IJAB COC(=O)[C@@H](C)CN(Cc1ccccc1)C(=O)CCc1ncc(-c2ccccc2Cl)o1 58179555 QUVQYFJOYNEDBU-KRWDZBQOSA-N 440.927 4.766 0 40 IJAB Cc1nc(C(C)(C)C)nc2sc(C(=O)NCCc3cc(F)cc4c3OCOC4)c(C)c12 58393463 HEDIRUBLEGHWBE-UHFFFAOYSA-N 443.544 4.584 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1 69586585 PAKMKMPFXUUZOW-UHFFFAOYSA-N 437.899 4.526 0 40 IJAB COc1ccc(Cn2c(SCc3ccc(OC)c(F)c3)nc3ccsc3c2=O)cc1 71768753 JMUPNHMERNLRHR-UHFFFAOYSA-N 442.537 4.955 0 40 IJAB CC(=O)N1CC[C@H](c2c(C(=O)NCCOc3ccc(C)cc3C)sc3ccccc23)C1 72352587 YTMGMAZELFGQES-IBGZPJMESA-N 436.577 4.663 0 40 IJAB O=C(COc1ccccc1)N1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359484 PNKJFSJAFFPNBX-GOSISDBHSA-N 441.453 4.947 0 40 IJAB O=C(CCc1cccc(Cl)c1)N1CC[C@H](c2cc(CCOc3ccccc3F)[nH]n2)C1 72371710 SLJBYMUCDDDBKW-SFHVURJKSA-N 441.934 4.772 0 40 IJAB COc1cc2c(cc1CN1CCC[C@@H]1c1cccc(Nc3ncc(C)s3)n1)OCCO2 72375796 DKJHEBIRVAVNKI-GOSISDBHSA-N 438.553 4.707 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1 95451220 JAMWSSANMSMGEJ-LPHOPBHVSA-N 432.854 4.540 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 95949698 KHDFVMNZZGFNHI-NRFANRHFSA-N 441.575 4.623 0 40 IJAB COCCN(C)c1nc(C2CCN(Cc3ccc(F)cc3)CC2)cc2c1ncn2C(C)C 96100030 JIMKIHVWZRWFAB-UHFFFAOYSA-N 439.579 4.614 0 40 IJAB COc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2Nc2cccc(OC)c2)cc1 100894805 QMHFPZMSCVQBDW-UHFFFAOYSA-N 438.480 4.968 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@H]2C 118936233 QVZULXNXCIFMTL-VZOVEXCVSA-N 430.629 4.973 0 40 IJAB CSc1ccc(S(=O)(=O)NCCCc2ccc(Cl)cc2)cc1NC(=O)C(C)C 223167161 VCLMKNCGQSJVIO-UHFFFAOYSA-N 441.018 4.568 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 223239802 JVSJHFTYAIYYJJ-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 223785754 ALYKGXLFABXJSV-RPWUZVMVSA-N 441.560 4.843 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223831684 ZMZNXWIJJACDPV-LJQANCHMSA-N 430.976 4.588 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cc(C)cc(C)c1 223844637 IMJTUPCSSUHUNI-LJQANCHMSA-N 430.589 4.619 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223950441 WKDGVIZYLNVNLM-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCc3ccc(Cl)cc3)c2)cc1 223958237 IHAHOGNJMKOJDC-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224366328 ZTUOHCHXGPGDCY-JOCHJYFZSA-N 430.951 4.888 0 40 IJAB COc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NCC(C)C)c1 224450547 RFFBSFDAXDPYSC-OAQYLSRUSA-N 446.591 4.971 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N(C)Cc3ccc(F)cc3)ccc2C)cc1 224505901 SSEZYAIOOLXTAI-UHFFFAOYSA-N 440.540 4.540 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224848763 LMTQTOCSCMEIOI-INIZCTEOSA-N 436.980 4.656 0 40 IJAB Cc1ccc(SCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224979245 XJHXSXWLSQIWSU-NRFANRHFSA-N 438.637 4.996 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 225010368 PGNAVCJGRJKSAD-KRWDZBQOSA-N 449.016 4.774 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(C)c1 225261676 NOEOQWKGMYTMCK-GOSISDBHSA-N 445.401 4.634 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225279920 XVUQBHWZXNAXKA-JOCHJYFZSA-N 442.575 4.836 0 40 IJAB CNc1nc(-c2ccc(OC)c(NC(=O)c3sc(-c4cccnc4)nc3C)c2)cs1 226094560 IIBSZYYMVMCNDR-UHFFFAOYSA-N 437.550 4.940 0 40 IJAB COc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3cc(C)no3)CC2)ccn1 257276779 NVBFLWNVKDVXRV-IYARVYRRSA-N 449.555 4.671 0 40 IJAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@H](Cc4nccn5cccc45)CC3)c2)n1 257292694 QMOXXUARRQMDIN-NRFANRHFSA-N 427.552 4.622 0 40 IJAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccccc1)CN(C(=O)Cc1ccc(Cl)cc1)CCO2 257292857 QNFLTMBJJQFAOO-HVCNVCAESA-N 427.972 4.914 0 40 IJAB Cc1nc(Nc2cccc([C@@H]3CN(Cc4c(C)nc5c(C)cccn45)CCO3)n2)sc1C 257317846 VLKRTNZIEZBXMG-NRFANRHFSA-N 448.596 4.737 0 40 IJAB CCn1c(-c2ccc(C)cc2)c(C)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 408561523 JDRAAPBOPWNHMH-VHXPQNKSSA-N 426.538 4.620 0 40 IJAB O=C(Oc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408649753 AFXKSFGDPNYEKO-SNVBAGLBSA-N 429.097 4.714 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)cc1 408666245 XSNNHTMOZPZNPK-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CCN1C(=O)S[C@H](Cc2cc(Br)ccc2OCc2ccccc2F)C1=O 409143671 GZMWEPQXPFUFCK-QGZVFWFLSA-N 438.318 4.794 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(F)cc2F)cc1)c1ccccc1 409231443 KHRPCYVYKIFWAW-INIZCTEOSA-N 444.503 4.576 0 40 IJAB CCc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393967 ZOJVMGRSTGVPHI-OAHLLOKOSA-N 441.380 4.595 0 40 IJAB C[C@@H](NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cccc(N2CCCC2=O)c1 521344215 PDTYNLOCILFKMK-CYBMUJFWSA-N 426.314 4.548 0 40 IJAB CC1(C)CC[C@H]2C[C@@H](NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3cccc1c32 540635353 GWIDWOPIHWBMIO-PGRDOPGGSA-N 433.552 4.581 0 40 IJAB CCC(CC)C(=O)N1CC[C@H]2CC(=O)Nc3cc(C(F)(F)F)ccc3OCC[C@H]2C1 1534646154 CSIRBGJLMZMICV-HOTGVXAUSA-N 426.479 4.717 0 40 IJAB Cc1cc(C)c(CNC(=O)c2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2C)c(O)n1 1857524208 XHYKDXOCUIJBHL-UHFFFAOYSA-N 431.458 4.819 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@@H]3CN(Cc4cnc(C(C)C)nc4)CCO3)c2)c1 2037834643 YIACEQRBPUOKQM-DEOSSOPVSA-N 433.556 4.629 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2cccnc2)cc1 796440 IASJYWGETNVGHC-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)NCc3ccccc3)cc2c1 1327665 USBWCPYEXBJXAQ-UHFFFAOYSA-N 447.560 4.900 0 40 IJAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1 1376688 DQHDRFLHLBRNTI-HSZRJFAPSA-N 449.507 4.509 0 40 IJAB Cn1c(CN(Cc2nc3ccccc3n2C)Cc2nc3ccccc3n2C)nc2ccccc21 1580596 PVERJKNCKZHUDS-UHFFFAOYSA-N 449.562 4.549 0 40 IJAB Cc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccccc2)cc1 2086392 ZRKIUVRDSGIHCK-SLSDLSHTSA-N 429.545 4.794 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 2409194 UWQYXZASHBDFHN-UHFFFAOYSA-N 432.864 4.703 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)c(C)nn23)cc1 2423222 PRUTXULELFPVEE-UHFFFAOYSA-N 430.533 4.947 0 40 IJAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc(Cl)cc(Cl)c1 3586246 VCIFURUNJCIGAX-UHFFFAOYSA-N 432.145 4.835 0 40 IJAB COc1ccc(-c2nc(-c3ccccc3)c(SCC(=O)NCc3ccco3)[nH]2)cc1OC 4003542 ZHNMOWNSDLOTPL-UHFFFAOYSA-N 449.532 4.762 0 40 IJAB CCOC(=O)c1ccc(-c2ccc([C@H]3N=C(O)c4c(sc5c4CCN(C)C5)N3)o2)cc1 9065186 NRJAQTVOJFVTQB-FQEVSTJZSA-N 437.521 4.602 0 40 IJAB O=C(/C(=C/c1ccccc1OCc1ccccc1)c1nc2ccccc2[nH]1)N1CCOCC1 9468316 ZJSMWWWATUMCTK-RELWKKBWSA-N 439.515 4.541 0 40 IJAB C[C@@H]1CCN(C(=O)CSc2nnc(NCc3ccco3)s2)c2ccccc2S1 9514723 PNOMSZNSFXJLBJ-CYBMUJFWSA-N 432.596 4.753 0 40 IJAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1 9586611 RNTFJOIKOGNBCS-VGSWGCGISA-N 440.465 4.924 0 40 IJAB Cc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1C 9708834 MUMWWHAONNXGQY-UHFFFAOYSA-N 444.461 4.831 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccccc1 9761210 SUIQBGORIGUDAI-UHFFFAOYSA-N 433.558 4.667 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 9905432 PQHBLMXSDCKWRR-XMMPIXPASA-N 437.503 4.785 0 40 IJAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccncc2)o1 9938203 YMDWICPTHSAREG-UHFFFAOYSA-N 436.537 4.851 0 40 IJAB O=C(Nc1ccccc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128615 XGYMEIDOKNQDON-HXUWFJFHSA-N 449.359 4.522 0 40 IJAB CCOc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1O 12063451 UFBOQZJECCYPHF-XMMPIXPASA-N 445.475 4.533 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 12535447 ATEVBSFHDWFFRK-AWEZNQCLSA-N 439.899 4.897 0 40 IJAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccoc2)c1 12798201 RIKZKTKTVBPQTD-UHFFFAOYSA-N 440.521 4.807 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)[C@H](C)C(=O)Nc1ccc(C(C)(C)C)cc1 12876474 HKAPUZHAHFDHSN-OAHLLOKOSA-N 431.964 4.544 0 40 IJAB COc1cccc([C@@H](CNC(=O)c2cc3cc(Br)ccc3[nH]2)N2CCCC2)c1 13010747 UJWSXWZSDWIZMQ-OAQYLSRUSA-N 442.357 4.506 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)N1CCCC1 13112984 XCUGMZZZYDRZDP-QGZVFWFLSA-N 438.597 4.987 0 40 IJAB CC(C)(C)c1ccc(C(=O)O[C@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)cc1 13131796 CRXUTYKGPPFVNY-ZEQRLZLVSA-N 449.572 4.785 0 40 IJAB Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)n1 13387919 ZTVBWTMWNOZSJX-UHFFFAOYSA-N 437.590 4.996 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)c1cnsn1)c1ccc(F)cc1 13494336 DFURVQSRXXIABN-OAQYLSRUSA-N 438.528 4.514 0 40 IJAB CCOc1ccccc1-n1nnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 13510292 BIQQARRLNMQZEQ-UHFFFAOYSA-N 443.617 4.647 0 40 IJAB CCC(=O)c1ccc(OC[C@H](O)CN2CCc3sccc3[C@@H]2c2cccs2)cc1 14238390 FSUBNWJVMYDHSU-UZUQRXQVSA-N 427.591 4.790 0 40 IJAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)ccc2N1 14242591 JFEBUBBFSITLCF-UHFFFAOYSA-N 438.512 4.675 0 40 IJAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(Br)c(Br)s1 15176554 VRAQMUMYVWATED-UHFFFAOYSA-N 444.148 4.652 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cnn(C(C)C)c3)cc2n1 19452336 KZLHTLJOKFDGOG-KRWDZBQOSA-N 434.466 4.626 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccc2)C1 19580173 SCXNBFAUDPAIEH-MHZLTWQESA-N 430.523 4.656 0 40 IJAB O=C(NCc1cccnc1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2 20744407 CSXULSPLOYSMKW-DEOSSOPVSA-N 425.532 4.845 0 40 IJAB O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1cc(F)ccc1Br 24933721 SBDYUPIHINFMJD-LJQANCHMSA-N 428.305 4.640 0 40 IJAB Cc1nc(C)c(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@H](C)C3CC3)o2)s1 25459587 QMONVZALHMDXJQ-CQSZACIVSA-N 428.583 4.729 0 40 IJAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)NC[C@@H](c1cccs1)N1CCCC1 27607830 WNKUKBLMFJGQNB-KRWDZBQOSA-N 431.508 4.567 0 40 IJAB CCOc1ccccc1NC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1 27970691 RFRHKOOPDSCKAE-UHFFFAOYSA-N 428.330 4.962 0 40 IJAB COc1ccc(-c2noc(COc3ccccc3C(=O)Nc3cccc(OC)c3)n2)cc1 33012980 XTTGCOAPGXNKAS-UHFFFAOYSA-N 431.448 4.585 0 40 IJAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccs2)cc1 35598300 RJRDIIPBROHYFD-HXUWFJFHSA-N 439.533 4.593 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 38700084 MGNGNUHLSXCRTM-UHFFFAOYSA-N 446.572 4.959 0 40 IJAB COC(=O)c1cccc(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)c1C 38858192 HGDFFUTWMUHXFF-UHFFFAOYSA-N 435.351 4.939 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)CC1 39744512 QVDNLUDAPRAGSW-UHFFFAOYSA-N 441.575 4.776 0 40 IJAB COCc1nn2c(ncc3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c1-c1ccc(F)cc1 40397086 LFLKCINELUKWOY-UHFFFAOYSA-N 448.885 4.698 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 41091731 CIIUGRCPSDOAOP-UHFFFAOYSA-N 434.605 4.708 0 40 IJAB Cc1cc(CSc2ccccc2C(=O)N2CCC[C@@H](c3noc(C(C)C)n3)C2)on1 72232161 UDGMTVOYZFZLIM-MRXNPFEDSA-N 426.542 4.802 0 40 IJAB Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)n1 72345995 IEDMMLSKIVXZJL-GOSISDBHSA-N 440.469 4.693 0 40 IJAB CCc1ncc(CN2CCC[C@@H](c3cncc(-c4cccc(C(F)(F)F)c4)n3)C2)cn1 72359807 MYBUNULCRWMEPA-GOSISDBHSA-N 427.474 4.894 0 40 IJAB CN(C)c1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCN2Cc2cccnc2)n1 72376860 FRHXENJTUWQKPX-HXUWFJFHSA-N 427.474 4.961 0 40 IJAB COc1ccc(-c2cc(N3CCC[C@H](C(=O)Nc4cccc5cccnc45)C3)ncn2)cc1 77191941 CFTGCXDLOQHBRZ-FQEVSTJZSA-N 439.519 4.556 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(C)C)cc3)C2)c(C)c1 107950551 IOEIYYLVIUMPGU-NRFANRHFSA-N 428.598 4.775 0 40 IJAB O=C(CSc1ccc(F)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1 217373119 LDYZFSMLEMODEV-UHFFFAOYSA-N 446.563 4.591 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 220374157 OFIXPRGPXJTYHC-UTKZUKDTSA-N 437.005 4.687 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 222610280 QIOYGWOTAYIAFZ-CVDCTZTESA-N 444.616 4.824 0 40 IJAB CCC1(CC)C[C@@H](NS(=O)(=O)c2cc3c(cc2OC)CCCC3)c2ccccc2O1 222798705 WZUZQGTWNOHZSZ-HXUWFJFHSA-N 429.582 4.935 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223189527 KEYCNZLSHBDVDC-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 223652429 WRTSXQLJMPTHFG-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223891587 SJFVEDFLADNWJS-LJQANCHMSA-N 448.538 4.834 0 40 IJAB O=C(NCCCc1ccccc1Cl)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 223963033 CMLCDBGJZCWMII-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1 224022358 VWSCUIIBHGSHNJ-AREMUKBSSA-N 444.575 4.540 0 40 IJAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)c1 224229982 PXULYZBKMMYOTE-RPWUZVMVSA-N 425.561 4.812 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224342323 CYYADDAAIJDOEH-NRFANRHFSA-N 433.017 4.907 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)c1 224529300 NEGGGZTVXOZEBC-NTEUORMPSA-N 442.924 4.801 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224730582 TYXGJYFXDWJWOI-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB COc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224954173 XRRYLDMCWLURSW-GOSISDBHSA-N 442.987 4.757 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225488333 NVKKSXGARMLIEJ-GCJKJVERSA-N 430.589 4.781 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1 225563538 CFGHGOMAQVXSGQ-FGZHOGPDSA-N 436.606 4.761 0 40 IJAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245380994 ZTWPZFHRGYWZSE-WDNXAPGXSA-N 429.536 4.711 0 40 IJAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cc3ccsc3)C2)n1 257240736 HUXUBWKNIPETLV-SFHVURJKSA-N 441.000 4.873 0 40 IJAB c1cncc(COc2ccccc2CN2CCOC[C@@H](Cc3cnc4ccccc4c3)C2)c1 257247779 JALVGRXCLHCDBB-DEOSSOPVSA-N 439.559 4.900 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCN(C(C)=O)[C@H](c2ccccc2OC)C1 257339363 ZBJLXIUMOOZBPO-VWLOTQADSA-N 430.548 4.776 0 40 IJAB CCN(c1ccc(C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1)S(=O)(=O)CC 260943099 TXCKMEROPLGBOL-GOSISDBHSA-N 446.613 4.794 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1OC 408596694 SWNMOKHKYULVLQ-UHFFFAOYSA-N 448.548 4.770 0 40 IJAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@@H](C)Oc1ccccc1Cl 409170246 UIHMQSJHGQMAOE-BFYDXBDKSA-N 437.009 4.878 0 40 IJAB Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21 409226351 VGBOUXDTOHLGHA-QGMBQPNBSA-N 443.887 4.646 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409387449 AGPGFEXKTKBNRB-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB COC(=O)[C@H](NC(=O)c1cc2cc(C(C)(C)C)ccc2[nH]1)c1ccc(OC)c(Cl)c1 1296589346 YCVVDMHLWMMIEB-HXUWFJFHSA-N 428.916 4.772 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C 797544 BIDXNPGDSNJLHW-UHFFFAOYSA-N 436.368 4.773 0 40 IJAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)c1 884093 WCQKBTHHADHALD-RBUKOAKNSA-N 448.420 4.621 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 915504 DUFMVMUULKLSEU-UHFFFAOYSA-N 433.533 4.639 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)CNc1cc(Cl)ccc1N1CCOCC1 3340308 SWYHIRLCYSTANG-UHFFFAOYSA-N 431.964 4.533 0 40 IJAB O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nnc(-c3ccccc3Cl)n12 3651497 RIYJFFGOUOHXAV-STZFKDTASA-N 445.931 4.598 0 40 IJAB COc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1 8852478 MCIZKMVMFBNXSO-UHFFFAOYSA-N 447.969 4.717 0 40 IJAB O=C(c1ccccc1F)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 8995732 OVKUQQIFPNRCMN-QGZVFWFLSA-N 447.915 4.569 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3cccc(Cl)c3)o2)cc1 9062260 PHQMZYOVWQEGRQ-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1C)S2 9239650 FIAKFFQYMASSEC-PMACEKPBSA-N 441.988 4.899 0 40 IJAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2-c2ccccc2)sc1C 9265254 PMKQNHJIRVQDIU-CQSZACIVSA-N 425.539 4.720 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2OC(F)F)NC(=O)N1 9372973 PCPKEVRUZMKUNV-MRXNPFEDSA-N 441.356 4.573 0 40 IJAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc(-c2ccccc2F)o1 9884243 FSQTVBDHZKCZIV-FYWRMAATSA-N 449.482 4.545 0 40 IJAB C[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N1c2cccc3cccc(c23)S1(=O)=O 10111986 VKSGUUMQVSKVMU-SJORKVTESA-N 436.577 4.912 0 40 IJAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 10220642 GXFFBUWETRPPCZ-UHFFFAOYSA-N 427.353 4.809 0 40 IJAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(-c4ccccc4)cc2)CS(=O)(=O)C3)cc1 11726323 IGPWREZOFBZZBA-UHFFFAOYSA-N 443.528 4.528 0 40 IJAB O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCCC1 12521709 AWRLZPITMPTRCC-UHFFFAOYSA-N 439.865 4.718 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N(C)Cc2ccccc2N2CCOCC2)c1 12524875 UBTIMPPIKPDMAD-MHZLTWQESA-N 443.591 4.952 0 40 IJAB CCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(Cl)c1 12546861 ZWXIWCSJZHDWAE-UHFFFAOYSA-N 435.977 4.589 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1 12678779 WUEVBGBYYOBRLT-VWLOTQADSA-N 443.547 4.569 0 40 IJAB O=C1CCSc2ccc(C(=O)N[C@H](c3ccccc3)c3ccc4nc[nH]c4c3)cc2N1 12774171 QQLNQANBLHSPFJ-HSZRJFAPSA-N 428.517 4.517 0 40 IJAB CC[C@H](Sc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1)C(=O)Nc1cc(C)on1 12874586 NIKSZDVFRSBKAH-JXFKEZNVSA-N 448.548 4.812 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)nc1)c1cnn(-c2ccccc2F)c1C(F)(F)F 12908348 HMJSWYHEMMVBOE-UHFFFAOYSA-N 433.409 4.668 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1 12921477 UNIMFUVHKZDURF-FNORWQNLSA-N 447.318 4.613 0 40 IJAB O=C(c1ccccc1I)N1CC=C(c2c[nH]c3ccccc23)CC1 12950945 WBBOGWBURPHEDT-UHFFFAOYSA-N 428.273 4.702 0 40 IJAB CCOc1ccc(OCCCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 13112666 CAIBGTKQATVRFI-UHFFFAOYSA-N 434.540 4.868 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCCCCCC3)C2=O)cc1Cl 13149727 VPDRCDJJPQQMTE-UHFFFAOYSA-N 449.979 4.882 0 40 IJAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc1OC 14367065 NEXNFKOWJSCVSD-UHFFFAOYSA-N 434.370 4.820 0 40 IJAB COc1ccccc1-n1nnnc1S[C@@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1 14728985 VNHMQVCRASAARD-NSHDSACASA-N 448.430 4.593 0 40 IJAB O=C(c1ccccc1Br)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 16449253 LHNVBPDNDNHXIK-UHFFFAOYSA-N 430.733 4.613 0 40 IJAB Cc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1C 17052748 VDUMFVUSVRFSOM-UHFFFAOYSA-N 447.482 4.743 0 40 IJAB CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=S)NC(C)=O)cc1 17094317 WYSFZZJSFIEPIE-UHFFFAOYSA-N 425.337 4.598 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc21 17178219 FEPZFBCARDWEQH-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB COCCc1ncc(CN2CCC[C@H]2c2cc(Cc3ccc(Cl)cc3)cc(C)n2)cn1 19687012 CAOPXPIKFYJWKJ-DEOSSOPVSA-N 436.987 4.950 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC([C@@H]2CC=CCN(Cc3ccccc3)C2=O)CC1 19695737 WVUQGIQZBJQRDR-VWLOTQADSA-N 441.575 4.554 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)CC2CCCC2)nc2c1CCC(=O)N2CCc1ccccc1 19740748 DCRMLQVUDXTHGW-HSZRJFAPSA-N 446.595 4.551 0 40 IJAB Cc1ncc(C(=O)NC2CCCCC2)c([C@H]2CCCN2C(=O)c2cc3ccccc3o2)n1 19767267 AJSFPLINGWOHMU-HXUWFJFHSA-N 432.524 4.571 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)s1 22666525 MCHVDKBOSVSZEF-UHFFFAOYSA-N 432.592 4.766 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C 24173767 OTACOCAEYLZXQE-UHFFFAOYSA-N 430.961 4.649 0 40 IJAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCC[C@@H]1c1nnc2ccccn12 29073031 DJSZDGUTYUVLHR-MRXNPFEDSA-N 426.398 4.985 0 40 IJAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc(F)ccc1Br 32747986 UPKBAYWHDZJRDT-GOSISDBHSA-N 425.729 4.809 0 40 IJAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 32900653 XSOLDXNMRUBPRG-GOSISDBHSA-N 428.492 4.860 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)c2)cc1C 33028421 UDMRZZFRBRBKNU-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)c1 33378804 JZCRWSLSVKSDIQ-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(C)c(C)c3)nnc2c1-c1ccc(Cl)cc1 39963903 SHSIOQVJAQQAJZ-UHFFFAOYSA-N 435.915 4.769 0 40 IJAB Cc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(C)cc3F)n3c2nc2ccccc23)cc1 39964005 FYQGPTBNQZXWDM-QHCPKHFHSA-N 442.494 4.909 0 40 IJAB O=C([C@@H]1CCCCN1C(=O)c1cccs1)N1CCC[C@@H](c2nc3ccccc3s2)C1 40050999 HFGFFLVNARPKFW-AEFFLSMTSA-N 439.606 4.759 0 40 IJAB COc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2ccccc2F)cc1 40485771 CXCRRFAYVKVPLE-QHCPKHFHSA-N 433.435 4.616 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3cccc(C)c3)c2)cc1 44902465 UIHLCALUPGIXBX-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB Oc1ccc2c(c1)Oc1ncnc(NCCCn3ccnc3)c1[C@@H]2c1ccccc1Cl 44928707 UHPIRWWWTSCOTL-HXUWFJFHSA-N 433.899 4.820 0 40 IJAB CCCc1noc(-c2ccc(SCC(=O)Nc3ccc(Br)cc3)nc2)n1 49405554 KQTARPPWHGYBNE-UHFFFAOYSA-N 433.331 4.577 0 40 IJAB Cc1cc(C)nc(N2CCC[C@H](c3nc(N4CCC[C@H](C)C4)ncc3-c3cccnc3)C2)n1 57740125 NNFRDDVFWNVDQJ-AVRDEDQJSA-N 443.599 4.566 0 40 IJAB C[C@H](OC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)C(=O)Nc1ncccn1 58785061 KEILKCQVJLONSC-ZETCQYMHSA-N 430.700 4.836 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 59372526 PUBJOYCLDMKOHE-NRFANRHFSA-N 430.614 4.831 0 40 IJAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3ccc(C(F)(F)F)cc3)oc12 67294000 DKPMHUQZSQXCKY-BXLNZEQQSA-N 446.425 4.601 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2N(C)C(=O)OC(C)(C)C)cc1 72214536 METIIKIOSLQMSG-HXUWFJFHSA-N 445.585 4.677 0 40 IJAB O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1 95455863 OOECSKZFFVGRPU-GMAHTHKFSA-N 447.535 4.714 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3cccc(F)c3)CC2)Oc2ccccc21 96243244 FCKABTRDZCOOQP-FQEVSTJZSA-N 438.543 4.625 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(c1ccccc1)[C@@H]1C(=O)N(c2ccccc2)N=C1C 100365911 LAOAJQDORKNALF-DNQXCXABSA-N 436.515 4.848 0 40 IJAB Clc1ccc(Cc2nnc(C34C[C@H]5C[C@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1 102444636 BJHFNMWHBIGSAN-VKFLQFAXSA-N 430.339 4.806 0 40 IJAB CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102758648 GIVHQZBGYVLNFQ-DNVJHFABSA-N 448.906 4.790 0 40 IJAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 102987903 NUVMBBGVVOIKFU-USXZWKKNSA-N 439.511 4.947 0 40 IJAB CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(F)cc12 106022236 SWFYXSGFPPOEFB-CGYQNGNCSA-N 440.927 4.916 0 40 IJAB C[C@@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1)c1ccccc1 217454646 IJYJSJIZOSVAJF-QGZVFWFLSA-N 428.554 4.727 0 40 IJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 219351736 ZZKXOTJINQIKQJ-DHIUTWEWSA-N 425.550 4.668 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 222624849 AXKXFUYAJYYEKL-VGSWGCGISA-N 432.967 4.786 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)n1-c1cccnc1 223377874 PLEYXWAHFUJIAF-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223455422 ZCVMWQHGBPCXQZ-REWPJTCUSA-N 430.614 4.651 0 40 IJAB CC(C)c1ccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1 223477100 ITDVEQAHBDPQRG-UHFFFAOYSA-N 428.598 4.702 0 40 IJAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)o1 223632633 AXTPRYSKISUKFU-NHCUHLMSSA-N 427.957 4.658 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 223791716 IPUNIOOPNGPROW-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223963201 YDPQEIKLJKIQNL-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB Cc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224176369 RFDQBPUHEFMFBS-SFHVURJKSA-N 433.017 4.930 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224333246 QJFIHEQXAJEZJW-SANMLTNESA-N 446.566 4.925 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1 224562050 UIPSGLABCOCTIG-XZOQPEGZSA-N 430.533 4.710 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 224642541 TYYCNMSMPHEYDY-GOSISDBHSA-N 445.003 4.958 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224868122 WGABSLXCKPTQRK-LJQANCHMSA-N 426.576 4.999 0 40 IJAB CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225937029 SUBGOARLAJVPII-UHFFFAOYSA-N 436.577 4.695 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 225985241 FSZDMXPXAWNWTL-UHFFFAOYSA-N 436.577 4.927 0 40 IJAB COc1ccc2[nH]c(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(F)c5)o4)C3)cc2c1 257283073 OWRAVMMRHZVJJI-KRWDZBQOSA-N 433.483 4.914 0 40 IJAB COc1cccc(CN(C(=O)COc2c(OC)cccc2C(=O)O)[C@H](C)c2ccccc2)c1 257293445 QPLNHKQMAODBKC-GOSISDBHSA-N 449.503 4.571 0 40 IJAB Cc1cccc(CS(=O)(=O)N2CCC[C@H](c3ccc(Cc4ccc(F)cc4)cn3)C2)c1 257316370 VFHODUHYLMDOAR-QHCPKHFHSA-N 438.568 4.829 0 40 IJAB Cc1ccc(CNC(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)cc1 306129695 IKHBLPQUPRCNII-QHCPKHFHSA-N 438.531 4.550 0 40 IJAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408588092 CDKYRNFIUTUHAL-UHFFFAOYSA-N 449.882 4.937 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2ccc(F)cc2)N[C@H]1c1ccc(OC)cc1OC 408988759 JFRWOKGLLVHBOP-NRFANRHFSA-N 444.528 4.614 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 408999459 CXJDDLJARPDWRG-NRFANRHFSA-N 438.911 4.825 0 40 IJAB O=C(c1ccco1)N1CCCC[C@H]1c1nc(Cc2ccc(OCc3ccncc3)cc2)no1 564228183 QYSHBQMIXJVDDL-NRFANRHFSA-N 444.491 4.595 0 40 IJAB Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 930577 DJFKXYYTVPMATJ-UHFFFAOYSA-N 435.940 4.901 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4cccs4)no3)C2)cc1 1364366 GASXLVJZEJDDRQ-OAHLLOKOSA-N 431.583 4.664 0 40 IJAB CC(C)NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 2287861 IAENZIJVNOMJIH-WCBMZHEXSA-N 437.285 4.506 0 40 IJAB O=c1c2ccccc2nc(SCc2ccc(Cl)cc2)n1CCn1cc(Cl)cn1 2741085 DXJMNVQVIJBDKN-UHFFFAOYSA-N 431.348 4.892 0 40 IJAB O=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)NCc1ccccc1Cl 3230362 WFWRNFVCNADGJQ-LDADJPATSA-N 429.900 4.941 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)nc2ccsc12 3405424 KJPQNZRDLVYPPV-UHFFFAOYSA-N 435.509 4.664 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1 3427697 IBQGPUPEEGVEIR-UHFFFAOYSA-N 437.974 4.713 0 40 IJAB CCCCC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4121997 OAFJBNCFLNLIMH-UHFFFAOYSA-N 427.417 4.837 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2)c2ccccc12)c1ccc2c(c1)OCO2 9056217 CHEREDWNFOOFKL-INIZCTEOSA-N 443.528 4.995 0 40 IJAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C12CC3CC(CC(C3)C1)C2 9138256 YYXQBHNUYBVOKK-UHFFFAOYSA-N 437.005 4.670 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9196881 ZLMYXLWGGGRYPE-RBUKOAKNSA-N 427.961 4.509 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)cc1 9355920 CHJYIOWZHDMMDJ-UHFFFAOYSA-N 446.528 4.926 0 40 IJAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(Br)cc1F 9369911 XBRYMYVAACCLPS-UHFFFAOYSA-N 447.333 4.777 0 40 IJAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(NC[C@H]3CCCO3)s2)cc1 9376165 HHMMOPRNHUDTAK-GOSISDBHSA-N 426.567 4.674 0 40 IJAB Cc1cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c2c2occ(C(C)(C)C)c12 9429154 PNLSEFINMYJUSQ-FQEVSTJZSA-N 447.531 4.846 0 40 IJAB COc1cc(-c2c(NC(=O)c3cccs3)oc3ccccc3c2=O)cc(OC)c1OC 9488397 QHTFDWFVNAUYLD-UHFFFAOYSA-N 437.473 4.800 0 40 IJAB CCC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C[C@H]1c1cccs1 9489586 BJCACWVEQNCWOP-FQEVSTJZSA-N 439.562 4.637 0 40 IJAB CCCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nnc1-c1ccncc1 9499289 CANCXDHPOUYZAJ-UHFFFAOYSA-N 438.582 4.589 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(NCc2ccccc2)s1)C12CC3CC(CC(C3)C1)C2 9510163 PESVXXMBECYWPA-MBAYWBQQSA-N 442.654 4.963 0 40 IJAB COc1ccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2C)c2ccccc2)cc1Cl 9832089 GWZMWKIYWRVMNO-GOSISDBHSA-N 428.945 4.827 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCO3)cc1OC 9995878 RYFBUZFOHQDTJN-UHFFFAOYSA-N 443.459 4.538 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)NCc3ccc(Cl)cc3Cl)o2)cc1 11643734 ZIIGFXHQUUZUCP-UHFFFAOYSA-N 447.318 4.749 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)O[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)o2)cc1 11644420 ZIKPUQCZKJPQRL-ZDUSSCGKSA-N 448.306 4.855 0 40 IJAB CCOc1ccc(-n2c(-c3ccncc3)nn(CN3CCc4sccc4C3)c2=S)cc1 12513879 MEMMQAXPBNWNOS-UHFFFAOYSA-N 449.605 4.941 0 40 IJAB CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12564924 CDPCIOYJFLISLY-UHFFFAOYSA-N 444.597 4.566 0 40 IJAB COc1cc(-c2cc(C(=O)Nc3ccc(O)cc3)c3ccccc3n2)cc(OC)c1OC 12578232 VUYSSEQBALZIHX-UHFFFAOYSA-N 430.460 4.886 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)O)c(C)c3cc2c1-c1ccccc1 12869484 YSLJGPZWSIBFBK-HNNXBMFYSA-N 447.487 4.653 0 40 IJAB biogenic Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN(C)Cc2c(F)cccc2Cl)cs1 12985744 AYVUYMJKZHGBEB-UHFFFAOYSA-N 429.948 4.932 0 40 IJAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)nn2)n1 13009680 KUMDSSLMYXRWHF-UHFFFAOYSA-N 438.413 4.985 0 40 IJAB Cc1cccc(C)c1NC(=O)CCCS[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 13023886 JWMGNEPDNVJUMK-KRWDZBQOSA-N 428.554 4.554 0 40 IJAB COc1ccccc1CN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13026964 FOFCWEBPEMXRCG-XMMPIXPASA-N 432.520 4.731 0 40 IJAB CC1CCN(C(=O)Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc32)CC1 13082878 SAIWJSPUMBXHOY-UHFFFAOYSA-N 441.984 4.923 0 40 IJAB COC(=O)c1cccc(CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2C)c1 13096518 FVVGLUFOEAGONK-UHFFFAOYSA-N 440.521 4.880 0 40 IJAB O=C(Cn1cc(C(F)(F)F)ccc1=O)N1c2ccccc2SC[C@@H]1c1ccccc1 13112790 YQDQPRSELVWVKD-GOSISDBHSA-N 430.451 4.747 0 40 IJAB CCn1c(SCC(=O)N2N=CC[C@@H]2c2ccccc2)nnc1-c1ccc(Cl)cc1 13591395 GZDDJMFBMPHJGC-GOSISDBHSA-N 425.945 4.670 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 13678879 CCDIUUGYPSKMAW-UHFFFAOYSA-N 430.551 4.613 0 40 IJAB COc1ccc(CCNc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)cc1OC 14242724 LRJILEDSLGUGRP-UHFFFAOYSA-N 430.526 4.508 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)c1 14270281 AUILQAVAIMDHCN-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB Cc1cc2c(cc1Br)C(=O)[C@](CN1CCCC1)(Sc1ccccc1)CO2 15229080 ONFHZDXFGAFYSX-OAQYLSRUSA-N 432.383 4.960 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccccc3)cc2)cc1 15439074 KTNKMDDPXQGZOT-INIZCTEOSA-N 442.562 4.615 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 15511458 IAQHALKOWKZAFX-UHFFFAOYSA-N 436.411 4.638 0 40 IJAB O=C([C@H](Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1)N1CCCC1 17665771 LXRYGYJFLUYWMP-QGZVFWFLSA-N 444.354 4.955 0 40 IJAB CCN(CC)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)C2CCCC2)C1 19526170 DEYANONXILFYIN-HHHXNRCGSA-N 433.596 4.568 0 40 IJAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(C(C)C)cc1 19630503 PNNGGVZPCAUJDN-UHFFFAOYSA-N 439.610 4.515 0 40 IJAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)C2(c3ccccc3)CCCC2)CC1 20096576 SLHVKXIHXZPHJN-UHFFFAOYSA-N 439.987 4.849 0 40 IJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20104657 WFUNMXXKOQUKJO-QFIPXVFZSA-N 442.512 4.731 0 40 IJAB Cn1c(CN2CCN(c3ccccc3NC(=O)Nc3ccccc3)CC2)nc2ccccc21 20428262 FTEWKTOIQTVHSO-UHFFFAOYSA-N 440.551 4.540 0 40 IJAB CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1 20766011 OWBRTSSWQSAUSV-UHFFFAOYSA-N 434.561 4.951 0 40 IJAB C[C@H](NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccc(F)cc1F 21462513 GGWLQBIZUPJXRZ-AWEZNQCLSA-N 436.414 4.807 0 40 IJAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(C)cc1C 22342163 REAXKLHGLSTKNJ-KRWDZBQOSA-N 443.396 4.644 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)c1 24928553 KJUWUXNHIYHDKK-UHFFFAOYSA-N 442.924 4.557 0 40 IJAB COc1ccc(CC(=O)Nc2nnc(-c3ccccc3-c3cccc(C(=O)O)c3)s2)cc1 27914184 HQZWEAHPGBPLBL-UHFFFAOYSA-N 445.500 4.760 0 40 IJAB CCSc1nc2n(n1)[C@H](c1ccc(C)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 33085374 ORSMIZQCRKPOCJ-HXUWFJFHSA-N 435.553 4.635 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3oc(C(C)C)nc3c2)c1 33216721 BCEFRQSENOOHOR-UHFFFAOYSA-N 435.933 4.544 0 40 IJAB Cc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)N=C2S)cc1 34713756 KWKGPRNWBBAYAN-IOMXWXPKSA-N 433.577 4.787 0 40 IJAB O=C(NCc1ccco1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1cccnc1 35289024 ZSHHYRDWLLGMEU-HSZRJFAPSA-N 449.507 4.509 0 40 IJAB c1coc(Cn2c(COc3ccc4ccccc4c3)nnc2SCCN2CCCC2)c1 35313002 SUXZYOLTJIKCMY-UHFFFAOYSA-N 434.565 4.840 0 40 IJAB O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)C1c2ccccc2Oc2ccccc21 35589944 NVQSCIRWVMMCNV-UHFFFAOYSA-N 426.428 4.624 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1 43983688 USMQGYUPSYFERW-UHFFFAOYSA-N 430.932 4.525 0 40 IJAB Cc1ccc(-c2nc(Cn3nnc(C(=O)N[C@H](C)c4ccc(F)cc4)c3C)c(C)o2)cc1 44168625 MRRRCLIKIAFPOB-OAHLLOKOSA-N 433.487 4.537 0 40 IJAB COc1ccc(CN(Cc2ccccc2)C(=O)CSCC(=O)Nc2cccc(C)c2)cc1 48299614 NHKXMDRUXZJOKB-UHFFFAOYSA-N 448.588 4.904 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)CN[C@H](c2ccccc2)c2ccc(C)cc2)c1 57418737 QHDVNQDSDJTFIK-AREMUKBSSA-N 429.564 4.795 0 40 IJAB Cc1cnn(Cc2cc(F)ccc2F)c1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 63830250 ORBPKRONDVAVGK-UHFFFAOYSA-N 447.869 4.514 0 40 IJAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3cccc(Cl)c3C)oc12 67294063 QMKDZWOSYPKVAM-UYNDQYDWSA-N 426.900 4.544 0 40 IJAB COc1ccc(C2(CNC(=O)CCn3ccc4c(Cl)cccc43)CCOCC2)cc1 72325768 GJPMQAUHGVJRNC-UHFFFAOYSA-N 426.944 4.558 0 40 IJAB biogenic CCCCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1 72328668 BSEPUGXRLSTNJT-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB CC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)NCc2cccc(C)n2)sc2ccccc12 72370806 JPJKMFPWGRTLFP-HXUWFJFHSA-N 435.593 4.868 0 40 IJAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(Br)cc1 84893266 BMIIAKSAWZDOTE-UHFFFAOYSA-N 449.924 4.932 0 40 IJAB O=C(Cn1nnc2ccccc21)Nc1ccccc1-c1csc(-c2ccccc2F)n1 208011789 BEIAFMUUGHWPSE-UHFFFAOYSA-N 429.480 5.000 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=O)COc2ccc3ccccc3c2Br)cc1 218907146 LSTKUMGRURNWPA-MRXNPFEDSA-N 428.326 4.873 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 222732367 CGDKNYHTJQCYJD-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 223024646 FOZUAHXPTNTHEV-RPWUZVMVSA-N 428.561 4.644 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 223079581 ABUOELGZDAMBGZ-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C1CCCC1 223221961 UVIFVMLUFNVDLN-PKTZIBPZSA-N 425.646 4.539 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 223710406 APDAMHIRNYCJLA-JOCHJYFZSA-N 444.616 4.824 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 223718340 JVVKWWJRJWIEMW-NRFANRHFSA-N 432.967 4.786 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 223826550 YPPNEHRYXJNGLA-FQEVSTJZSA-N 430.614 4.907 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223973288 YUKJDMBXUFNJQA-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2cc(Br)ccc2OC)cc1 224009188 GDPIHIBPICQYKK-KRWDZBQOSA-N 442.375 4.532 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2C)cc1 224013181 PJOFHDCUWCTQSX-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224042559 RQYGRSKYTXBARM-GOSISDBHSA-N 430.976 4.668 0 40 IJAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1)c1ccc(C)cc1 224043783 ZGFOQFKADLSQCL-HSZRJFAPSA-N 438.549 4.686 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c1 224162835 DQJRVXGBJJGABS-SFHVURJKSA-N 440.540 4.759 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c(C)c2)c1 224219209 WKIXYXDJOPUJHJ-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224281552 ACOMHWGPVHYHML-IBGZPJMESA-N 430.589 4.806 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1F 224325167 KTTJFVRDBFBVPZ-JOCHJYFZSA-N 430.951 4.888 0 40 IJAB CCN(c1ccc(C(=O)NCCC2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 224365666 IGUVWUXYAJZWLQ-UHFFFAOYSA-N 428.598 4.992 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 224658928 QMCOEVWHJYNRTF-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccccc1C 224739543 ZXKKOBRJFTUSHT-FQEVSTJZSA-N 437.005 4.771 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224879246 YUUHSWHVXUSDHM-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225197961 ZWVWBYCKASGSSG-ICSRJNTNSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 225383683 SLLRACNKRQGGIM-VQTJNVASSA-N 442.625 4.818 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225424507 OPQQWWTYBUNXFS-QFIPXVFZSA-N 447.044 4.949 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225611497 BPPBRGWRTNPUOZ-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB COc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NC(C)C)c1 225664492 YLHKWMRRIMKFIE-HXUWFJFHSA-N 432.564 4.723 0 40 IJAB C[C@H](CCN1CCC[C@@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1)c1ccccc1 248212651 DZKQVSMRZAQSIM-HNVPCBRESA-N 428.580 4.854 0 40 IJAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1nccc2ccccc12 257214736 CNFICXVSMRJBBD-KAUKRTNFSA-N 425.576 4.981 0 40 IJAB COc1cccc(N(C)CCC(=O)N2CCC(c3ccc(Cc4ccccc4)cn3)CC2)c1 257344650 ZYEFEYMEVFDXNH-UHFFFAOYSA-N 443.591 4.914 0 40 IJAB CN([C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1)S(C)(=O)=O 260816663 YLTRIMMRMMYKFS-QFIPXVFZSA-N 440.590 4.550 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccc(F)cc2)cc1 409052873 IUZJPQURUFMFBL-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)N1 409060251 YRWGWQIPLWRVOH-VGOFMYFVSA-N 442.096 4.515 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccccc2C)c(C(=O)NCc2ccccc2)c1C 409112657 FOZMFBDHJHPMFB-UHFFFAOYSA-N 436.533 4.724 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 409349964 WPRUBIQETMJHJA-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB CC(=O)N1CCc2ccccc2[C@H]1CC(=O)N1CC(C)(C)Oc2ccc(C(F)(F)F)cc21 1134159015 RGYANSUVJAEHEQ-LJQANCHMSA-N 446.469 4.745 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(CNc3cccc(Cl)c3)o2)cc1 786261 QHXQPMFXNMOHTB-ZDUSSCGKSA-N 430.917 4.657 0 40 IJAB CCc1cc(I)ccc1NC(=O)c1ccc(Br)cc1 1255718 MCKYBISMAAPSRX-UHFFFAOYSA-N 430.083 4.868 0 40 IJAB O=C(Nc1ccccc1Cl)N(CCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 1340225 RNIOVCYSMDGFDZ-UHFFFAOYSA-N 432.911 4.853 0 40 IJAB COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CCCCC4)cc3c2=O)cc1 1363113 CYLSUJPQPUXOIW-UHFFFAOYSA-N 431.536 4.850 0 40 IJAB COc1ccc(-c2nnc(Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc23)cc1 2280004 QGWDUPUBONTDQT-UHFFFAOYSA-N 437.503 4.847 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1 2328037 XPZBXYJFNUBUJT-UHFFFAOYSA-N 429.476 4.679 0 40 IJAB CC(C)c1ccc(-n2c(N)c(C(=O)OC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1 2424111 VPPQVASAJHAJHI-GOSISDBHSA-N 430.508 4.615 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1c[nH]c2ccccc12 2617226 HPIQFQRBSKKUBU-VAWYXSNFSA-N 433.895 4.814 0 40 IJAB Cc1cccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1 4903530 JVKYUBJJYUFAAC-JOCHJYFZSA-N 425.532 4.940 0 40 IJAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1 8161765 HDSOTLYQLNCOAO-JOCHJYFZSA-N 427.614 4.748 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 8897724 HALFQOLFCWFHPV-SNVBAGLBSA-N 433.986 4.802 0 40 IJAB COc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)c(OC)c1 8917605 WIXKUDZAZYNBDJ-UHFFFAOYSA-N 433.892 4.831 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccc(OC)cc2)cc1 9427344 XRHXCDLASNUUEX-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ccnn1C1CCCC1 9953061 GGBKSQUFNVXLOJ-UHFFFAOYSA-N 447.568 4.804 0 40 IJAB CCOc1ccc2nc(NC(=O)c3ccc(=O)n(Cc4ccccc4Cl)c3)sc2c1 10187887 RIQAZTJISYPVIV-UHFFFAOYSA-N 439.924 4.811 0 40 IJAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(Oc2ccccc2)c1 10702911 LJWKAXPBMIYJSH-UHFFFAOYSA-N 431.492 4.538 0 40 IJAB CCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2c(OC)ccc(OC)c2s1 11025598 HEMGKUHKYPQOBX-UHFFFAOYSA-N 449.523 4.580 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2cc(-c3ccco3)on2)nc1 12532894 GVGLYOZAULYPIG-UHFFFAOYSA-N 433.555 4.575 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1C 12751102 BEUFFJYRMQTRDZ-MRXNPFEDSA-N 443.565 4.970 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)CC(=O)NC1c2ccccc2-c2ccccc21 12998544 ORCYRJPPKJUHOT-UHFFFAOYSA-N 427.548 4.532 0 40 IJAB CC[C@@H](C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 13513614 YRVXRAVSMWKHJD-AEFFLSMTSA-N 434.989 4.893 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)c1 13674145 XNEGFOXOYAYIET-UHFFFAOYSA-N 428.532 4.982 0 40 IJAB CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1 13696207 YAYNNXWRIYVAST-UHFFFAOYSA-N 426.563 4.704 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 14184324 RCVAKBSTCXMLAP-INIZCTEOSA-N 436.562 4.845 0 40 IJAB COc1cc(CN(C)CC(=O)Nc2ccccc2Cc2ccccc2)ccc1OC(F)F 15351726 QWJCREGTXRHUJN-UHFFFAOYSA-N 440.490 4.958 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc2F)cc1 16309782 IJHUNYWMLKKNAB-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1 17287981 NVOXCOFCPZJSKO-UHFFFAOYSA-N 437.974 4.541 0 40 IJAB C=Cn1ncc(CN2CCC[C@@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c1C 19219910 WDOYLMPLNPJVET-GOSISDBHSA-N 430.474 4.599 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)cc1 19563872 HRRWUIRPTZMIOM-MRXNPFEDSA-N 447.457 4.897 0 40 IJAB COc1ccccc1NC(=O)c1cc([C@@H]2CCCN(Cc3ccc4ncccc4c3)C2)no1 19571304 JNUIXUWXGFVFDA-HXUWFJFHSA-N 442.519 4.863 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccc2)C1 19580170 SCXNBFAUDPAIEH-HHHXNRCGSA-N 430.523 4.656 0 40 IJAB CCOc1ccc(CN2CCC[C@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1 19755023 FPKQJUUFDNAOCZ-DEOSSOPVSA-N 448.542 4.590 0 40 IJAB O=C(C[C@@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)NCc1ccccc1 19962086 LAECVOKKSVRCIJ-HSZRJFAPSA-N 428.536 4.521 0 40 IJAB COc1ccc([C@H](C)NC(=O)COc2ccc3ccccc3c2Br)cc1OC 20049501 AVBSNCGRVIIHQQ-AWEZNQCLSA-N 444.325 4.876 0 40 IJAB COc1ccc(CSCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20237876 BGGONOYZXXSPJE-UHFFFAOYSA-N 446.616 4.862 0 40 IJAB COc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20258824 XMLCQDDVPTUENH-UHFFFAOYSA-N 447.969 4.958 0 40 IJAB COc1cccc(CC(=O)N[C@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1 20274153 FHWQIWIGEHBILZ-JOCHJYFZSA-N 433.895 4.847 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(Cc3ccccc3)o2)o1 21262801 DRQBYGOIRXGFER-UHFFFAOYSA-N 431.477 4.966 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 24227148 YNRDKBGQEKAIHU-UHFFFAOYSA-N 439.519 4.848 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1Cc2ccccc2O1 26130171 ILABQJDLNMZUSS-LEWJYISDSA-N 437.421 4.791 0 40 IJAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)c1cc2ccccc2oc1=O 26403324 DOIAHANXDBVSBP-UHFFFAOYSA-N 438.527 4.986 0 40 IJAB COc1ccc(CNC(=O)CSc2nc3ccccc3n2CCC(C)C)cc1OC 27226657 CENUIVJWGLPHRQ-UHFFFAOYSA-N 427.570 4.508 0 40 IJAB COc1ccccc1[C@H](CNC(=O)c1oc2ccc(Br)cc2c1C)N(C)C 28232071 IHRBJTQXHUFEDX-KRWDZBQOSA-N 431.330 4.545 0 40 IJAB CCN1C(=O)COc2ccc(NC(=O)c3oc4ccc(Br)cc4c3C)cc21 28404405 PCQBEBIZURBMJV-UHFFFAOYSA-N 429.270 4.501 0 40 IJAB Cc1ccc(C(=O)CCC(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)s1 32740903 UFUIQHFZLJKUHL-INIZCTEOSA-N 427.595 4.535 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2Cl)cc1NC(=O)c1cccc(F)c1 32931490 XSIVFAPAERXJEE-UHFFFAOYSA-N 428.847 4.758 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c(-c3ccccc3)c[nH]c12 33169961 DVUPVWMSWYTUCO-UHFFFAOYSA-N 432.505 4.532 0 40 IJAB O[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@H](C(F)(F)F)C1 34864639 NLQXWOAIDVRQDA-FXAWDEMLSA-N 429.429 4.706 0 40 IJAB Cc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)NCCCc1ccccc1 38487604 WXYXSHFVJKLMHD-UHFFFAOYSA-N 435.528 4.509 0 40 IJAB CC[C@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccccc1 38752744 XPTGYVUIXLWMCG-QHCPKHFHSA-N 436.577 4.766 0 40 IJAB COc1cc(OC)cc(-c2nnc(NC(=O)NC(c3ccccc3)c3ccccc3)o2)c1 42381193 FTUYTDQLAKVUPB-UHFFFAOYSA-N 430.464 4.665 0 40 IJAB COc1ccc(C[C@H](NCc2nc3ccc(Cl)cc3c(=O)[nH]2)c2ccc(OC)cc2)cc1 49581000 HQPHILDAFOYDLI-QHCPKHFHSA-N 449.938 4.667 0 40 IJAB CCOC(=O)c1ccn(-c2ccc(NC(=O)c3ccccc3SC(F)(F)F)cc2)n1 58018836 AQPXPXAPUUJAJP-UHFFFAOYSA-N 435.427 4.913 0 40 IJAB Cc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207302 JKXGAPYJWVYBDG-UHFFFAOYSA-N 437.297 4.915 0 40 IJAB CCCCOc1ccc(-c2cc3c4nn(Cc5cccc(Cl)c5)c(=O)n4ccn3n2)cc1 67260524 OCONYKGBQWBEFZ-UHFFFAOYSA-N 447.926 4.691 0 40 IJAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)CCc2ccc(F)cc2)c1 72377266 VSDAIDFOGBIRDO-JOCHJYFZSA-N 434.515 4.560 0 40 IJAB O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1c[nH]c(=S)n1-c1ccccc1 84569567 OPAMFJFBHBNQPU-UHFFFAOYSA-N 427.957 4.666 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)NC2CCC2)c2ccccc2O3)cc1 96053392 BOZZERJYSNTJLY-OAQYLSRUSA-N 434.580 4.655 0 40 IJAB CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691112 MSUSJZYRPXAFDB-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)c(O)c(OC)c3)N21 222658206 UASQWRPMOHMDHC-JCURWCKSSA-N 434.359 4.538 0 40 IJAB Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1S(=O)(=O)Nc1ccccc1 222770576 YFNPGFLUBFZHJV-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 222812859 JAYRYBRTWVDDKG-QGZVFWFLSA-N 430.976 4.613 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1 223357149 LAHFLRFELOPHIM-FQEVSTJZSA-N 437.367 4.542 0 40 IJAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223557780 REOWOURNBYEPKU-AREMUKBSSA-N 430.548 4.534 0 40 IJAB CSc1ccc(S(=O)(=O)NC(C)(C)CC(C)(C)C)cc1C(=O)N1CCCCC1 224320549 RFYSDPRLNYIUDK-UHFFFAOYSA-N 426.648 4.528 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)n1-c1cccnc1 224427860 IAXPZBCQSHDMDA-XZOQPEGZSA-N 429.524 4.892 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1ccccc1OC 224578415 KCJFBTMNBYERLB-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2cccc(C)c2)cc1NC(C)=O 224983515 COOSPEDKKRJYTA-HSZRJFAPSA-N 440.590 4.743 0 40 IJAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 225027281 KHHPUPUODZVNMV-VXKWHMMOSA-N 433.533 4.955 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1 253608641 MRAVUJGLEKUTNH-SQGPQFPESA-N 449.521 4.626 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)CC(C)(C)C)CC1 257223153 DWCXNIYJLFYCBL-UHFFFAOYSA-N 435.612 4.861 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)[C@@H](C)c3ccccc3)CC2)on1 257301427 RYKDUZQQOGTYDL-ZJOUEHCJSA-N 447.583 4.700 0 40 IJAB CCOc1c(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cccc1OC 408634792 URHBCXZHBFNRNP-WJDWOHSUSA-N 431.901 4.750 0 40 IJAB COc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)c(OC)c1 408888049 WBUGADYTGZWELT-UHFFFAOYSA-N 449.326 4.961 0 40 IJAB O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(c2cccc(Cl)c2)CC1 409136427 YXSNURMCMFAENY-UHFFFAOYSA-N 445.994 4.861 0 40 IJAB O=C(O)c1ccc([C@H]2CC(=O)c3cc(Br)cc(Br)c3O2)cc1 526059774 CCWTUSLJHBFWRY-CQSZACIVSA-N 426.060 4.616 0 40 IJAB COc1ccc(-n2nnc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cn3)c2C)cc1 595183824 UWBYXRZEDPTPIS-UHFFFAOYSA-N 442.504 4.508 0 40 IJAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(c2nc3ccccc3s2)CC1 1327450 JWJRPJNIPQSULR-UHFFFAOYSA-N 426.485 4.883 0 40 IJAB COc1ccccc1-c1ccc(Cn2c(C)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1 1331508 SJHKPAGPNYYCIH-UHFFFAOYSA-N 439.515 4.777 0 40 IJAB CC(C)N(C(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)C(C)C 1339550 VWYWGPISHMIQKW-UHFFFAOYSA-N 443.642 4.833 0 40 IJAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)c(=O)[nH]c12 1346785 YXAUEIUCGWZISY-UHFFFAOYSA-N 444.462 4.547 0 40 IJAB CSc1nc(NCCCO)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2263536 CGJPOQYLZVQEFO-UHFFFAOYSA-N 432.615 4.730 0 40 IJAB C[C@@H]1CCCCN1C(=O)c1cccc(COc2ccc(I)cc2)c1 2754111 MAKHFATWCCVGRY-OAHLLOKOSA-N 435.305 4.885 0 40 IJAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1OCc1ccccc1Cl 3282161 RUTBYNOGEFHFMV-UHFFFAOYSA-N 437.879 4.917 0 40 IJAB Cc1sc2nc(SCC(=O)N(C(C)C)C(C)C)n(-c3ccccc3)c(=O)c2c1C 3321965 HXYWOLCFWHKGMF-UHFFFAOYSA-N 429.611 4.802 0 40 IJAB CC(=O)c1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)cc1 8609115 JHNFRCONYMLDAA-UHFFFAOYSA-N 431.879 4.558 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)c1 8666829 XMMRJXCOLDOYQR-GOSISDBHSA-N 428.583 4.519 0 40 IJAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccccc4Br)o3)cc21 8750953 LPXDEYDZLDXKJB-SNVBAGLBSA-N 444.310 4.530 0 40 IJAB Cc1ccc(NC(=O)CSc2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1 9118469 PJBNOHATMXRZAY-UHFFFAOYSA-N 435.593 4.939 0 40 IJAB O=C1C[C@H](c2ccc(OCc3ccc(F)cc3)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 9409738 CQDCWJCYLWGZSU-OAQYLSRUSA-N 441.462 4.629 0 40 IJAB CN(C)C(=O)[C@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccccc1 9745797 YJHHGOZIVORNMX-OAQYLSRUSA-N 432.524 4.995 0 40 IJAB Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)COc2ccc(Cl)cc2)cc1 10060263 ZHPCYYMVJCPSDS-UHFFFAOYSA-N 433.899 4.633 0 40 IJAB CCOc1ccc([C@H](C)NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1OCC 10544005 ORHLPDCSKKMFNF-ZDUSSCGKSA-N 432.369 4.971 0 40 IJAB O=C(COc1nncc2ccccc12)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12592574 IPLDHPRSJIQIMQ-FQEVSTJZSA-N 432.867 4.633 0 40 IJAB O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(OC(F)F)cc1 12980844 XTGKWWNKGFFQBL-KRWDZBQOSA-N 432.370 4.676 0 40 IJAB Cc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498494 RIWFLLIIDRWIEI-JOCHJYFZSA-N 436.604 4.720 0 40 IJAB CC(C)CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 14033256 PXQITLMAINQVCT-UHFFFAOYSA-N 445.566 4.621 0 40 IJAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2)nc1-c1ccccc1 14093089 FMHTYHLSMDWYJC-VWLOTQADSA-N 436.559 4.603 0 40 IJAB COC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1Cl 16194050 NWYAFNXZIXYAFB-BBITVKMKSA-N 443.886 4.523 0 40 IJAB CCOC(=O)[C@@H](OC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccccc1 16682203 LVDGINAITMTTPN-NRFANRHFSA-N 428.444 4.865 0 40 IJAB COc1ccc(-c2csc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)n2)cc1F 17579987 PTEGGPLKHPXEGX-NRFANRHFSA-N 441.509 4.525 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@H](C)Cc3cccs3)C1)N2 19127258 OXHUOTDOHLMMEI-HUHSQHJXSA-N 440.535 4.658 0 40 IJAB CCCN1CCN(Cc2cccnc2)C[C@H](Cc2ccccc2-c2ccccc2OC)C1=O 19503252 VXWLBOSCTJYCJZ-DEOSSOPVSA-N 443.591 4.670 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 20039213 NDLHELWMYRPTTD-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 20460782 JCOMNEHQEJMORR-UHFFFAOYSA-N 438.574 4.907 0 40 IJAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1C 22913825 MZJYKFCXMOVNLB-UHFFFAOYSA-N 428.532 4.982 0 40 IJAB COc1ccc(Sc2cc3c(cc2NC(=O)c2ccccc2C)n(C)c(=O)n3C)cc1 28049314 CHKYKFWTGFRBKM-UHFFFAOYSA-N 433.533 4.598 0 40 IJAB Cc1ccc2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)cc(=O)c2c1 28289900 SHWGUPJKZUVSAP-JOCHJYFZSA-N 432.564 4.966 0 40 IJAB COc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Br)cc1 28293056 VFWMVWMUMGSYGA-UHFFFAOYSA-N 448.317 4.931 0 40 IJAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(C)c2c1 28403318 UYNMYYJVLGFFEX-UHFFFAOYSA-N 441.534 4.813 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cc(-c2ccco2)nc2ccccc12 31506644 HDJCVQVDYICDPX-UHFFFAOYSA-N 427.504 4.604 0 40 IJAB COc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)SC2=S)c(OC)c1 35040653 KVQBSMDZELHGOT-CXUHLZMHSA-N 436.352 4.872 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3cccc(Cl)c3)cnc2c1-c1ccc(OC)cc1 38829755 PYYSLPFCSGMTHC-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB CC(=O)N1CCC(N2CCC[C@H](c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)C2)CC1 72350218 BXRKVQXRNSEWKL-FQEVSTJZSA-N 445.529 4.882 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc(Cl)c3c(c2)OCO3)S1 96117989 DOXTWLHZNJHHNC-SJCJKPOMSA-N 435.933 4.575 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 96295818 QBIYPRGFEDEOSX-DSITVLBTSA-N 442.515 4.835 0 40 IJAB CCCc1ccc([C@@H](C)NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 96299974 CXQOUNWHIZDHNJ-GOSISDBHSA-N 448.438 4.941 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220714071 CXHMGZJHNPLYJM-MRXNPFEDSA-N 448.894 4.851 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 223060574 UFKQYNYASFPCHJ-MOPGFXCFSA-N 430.976 4.831 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)CCCC2 223112105 JYZZJBDMTVGCRJ-DEOSSOPVSA-N 440.609 4.621 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223180350 WROXRDLXBIBDJN-QFIPXVFZSA-N 426.626 4.950 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224485506 WKVZWBTVTDGSKX-IBGZPJMESA-N 447.044 4.805 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(C)n1-c1cccnc1 224561445 JJXVYSMXDKCPBK-DNQXCXABSA-N 441.560 4.761 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1cccc(OC)c1 224589512 ZNWUUJOZSZGIRM-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 224726790 CKXFXBLMMJYYCI-HSZRJFAPSA-N 445.003 4.915 0 40 IJAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Cl)s1)Nc1ccccc1 225521070 PKBUTRFHABKWKF-VQTJNVASSA-N 442.997 4.798 0 40 IJAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC)c4ccccc34)CO2)cc1OC 225918250 PKIVEJFAWUVQBA-UHFFFAOYSA-N 437.492 4.556 0 40 IJAB CC1(C(=O)N2CCC[C@@H](Cc3ccc4ccncc4c3)CC2)CCN(c2ncccn2)CC1 257232397 GKSIQTLQNDOSQG-OAQYLSRUSA-N 443.595 4.503 0 40 IJAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2c[nH]c3ccccc23)C(=O)O)n[nH]1 408633459 YRTPFAOFIBIYIO-IUXPMGMMSA-N 426.885 4.833 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408682586 JRULHXRNOVAUPD-QGPMSJSTSA-N 445.346 4.972 0 40 IJAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CC[C@]6(C5)C(=O)Nc5ccccc56)(C4)C2)C3)cc1 681686104 NCISRIROBMNURG-GNJVBVGLSA-N 440.587 4.955 0 40 IJAB COC(=O)C1=C(c2ccccc2)S[C@]2(c3ccccc3)c3nc4ccccc4n3C(=O)[C@H]12 626912 XDBSXRJZGVQBNX-LVXARBLLSA-N 438.508 4.881 0 40 IJAB COc1ccccc1NC(=O)Cn1cnc2sc(C)c(-c3ccc(C)c(C)c3)c2c1=O 812749 GXRWQLZPQJWUGQ-UHFFFAOYSA-N 433.533 4.698 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2c(O)n(CCCC)c3ccccc3c2=O)cc1 2059146 BQNPIPSGXBQBDP-UHFFFAOYSA-N 436.508 4.716 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)c(Cl)cc12 2147114 BFCCXVNHMMWKKU-AWEZNQCLSA-N 443.883 4.619 0 40 IJAB biogenic Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1 2300970 RXEMZLBWKKZXLN-UHFFFAOYSA-N 443.526 4.974 0 40 IJAB COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 2349190 BDLOFNBNMNAGLG-ZLNRFVROSA-N 448.906 4.708 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 2628138 LFOBJCOQEDXJOO-UHFFFAOYSA-N 448.479 4.533 0 40 IJAB CC(C)(C)C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4122004 UBXINILVZFNEBT-UHFFFAOYSA-N 427.417 4.693 0 40 IJAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C)c4ccccc4)c3n2)c1 8400458 LMZDWUSQIGTRRJ-AWEZNQCLSA-N 440.425 4.915 0 40 IJAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 8622925 KDOIPGUGRFZXSC-XMMPIXPASA-N 445.991 4.601 0 40 IJAB COc1ccc(Cc2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC 8684697 WMIGXWGHAPRSGI-UHFFFAOYSA-N 435.958 4.530 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)o2)cc1 9062223 OIMDWYSXOOIWOW-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)COc3cc(C)c(Cl)c(C)c3)C(C)C)n2)cc1 9095272 ANWLAWIMLFWXAY-UHFFFAOYSA-N 443.931 4.831 0 40 IJAB Cc1ccccc1NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9234496 AEOHGVVOSZRCOZ-KRWDZBQOSA-N 447.922 4.892 0 40 IJAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(COc3c(C)cccc3C)n2C(C)C)n1 9303874 LANLZFIFWYJKJY-INIZCTEOSA-N 445.614 4.939 0 40 IJAB O=C(CSc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1 9442653 ZBFWRNQWEXFGFG-UHFFFAOYSA-N 430.879 4.926 0 40 IJAB C[C@H]1CCN(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c2ccccc2S1 9481674 NJRNFAACTMMVFD-LBPRGKRZSA-N 434.348 4.621 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccnn2C2CCCC2)n1-c1ccccc1 9712193 BRCRYAAHRHMILE-UHFFFAOYSA-N 448.552 4.878 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1 9850353 HZZGCLHFDDZKDR-UHFFFAOYSA-N 439.924 4.728 0 40 IJAB O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 9884471 IAICMIKKMGQQHR-FQEVSTJZSA-N 429.501 4.609 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3Cl)ccc2C)cc1 10329947 RLXBLCPTEFVIIY-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1cc(OC)c(C2=CCN(C(=O)CCSc3ccc(F)c(F)c3)CC2)c(OC)c1 11918853 SDOFWVRMIPCJOV-UHFFFAOYSA-N 449.519 4.789 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc2ccccc2n1-c1ccccc1 12529340 IGNFBWDLXRVDGG-UHFFFAOYSA-N 446.532 4.723 0 40 IJAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)[C@@H]1C 12653055 HEFBWWKAIOBIEH-CLCXKQKWSA-N 449.473 4.942 0 40 IJAB Cc1ccc(-c2csc(=S)n2CC(=O)N[C@H](c2ccccc2)c2nccn2C)cc1 12758173 JWJOSFBFFBHHKO-OAQYLSRUSA-N 434.590 4.894 0 40 IJAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)s1)C1CC1 12782897 IPGYSSDYVYXERL-SNVBAGLBSA-N 444.504 4.582 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C 12978711 GHSOZYQTGIJSEY-SNVBAGLBSA-N 444.866 4.913 0 40 IJAB C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13069967 DLFPQAULBXELBW-CQSZACIVSA-N 445.407 4.873 0 40 IJAB COCCCN1COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C(F)(F)F)oc3c2C1 13689133 OZXZSKBLHKAKLJ-UHFFFAOYSA-N 449.425 4.676 0 40 IJAB biogenic COc1cc([C@@H]2CC(c3ccc4c(c3)OCO4)=NN2c2ccccc2)cc(OC)c1OC 15277084 LSYVXBCVTIEYNV-FQEVSTJZSA-N 432.476 4.797 0 40 IJAB Cc1ccc(-c2csc(N3N=C4c5ccccc5OC[C@@H]4[C@@]3(O)C(F)(F)F)n2)cc1 16957636 IZUYGJHIILAGJL-MGPUTAFESA-N 431.439 4.602 0 40 IJAB COc1ccc(C2(CNC(=O)c3c(-c4ccccc4Cl)noc3C)CCOCC2)cc1 16969091 IZRJAJWAPXHDCI-UHFFFAOYSA-N 440.927 4.790 0 40 IJAB CCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1SC(=S)N1C[C@H](C)O[C@H](C)C1 17991138 WANRXLSBXQMZLB-OCAPTIKFSA-N 443.805 4.705 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)COc1ccc(Br)cc1Cl 18202874 BSPGGSUKLLYFEW-UHFFFAOYSA-N 448.748 4.600 0 40 IJAB Cc1nn(C(C)C)c(C)c1CN1CCC([C@H]2CC=CCN(CCc3ccccc3)C2=O)CC1 19698459 PLQCBQNYJPEVRC-AREMUKBSSA-N 448.655 4.940 0 40 IJAB c1ccc(-c2nc3sc4c(NCCN5CCOCC5)ncnc4c3c3c2CCCC3)cc1 19940189 MPKBFKCNOXLRJW-UHFFFAOYSA-N 445.592 4.529 0 40 IJAB COc1ccc(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1Br 22294984 FVPPJHCHLQGCTG-CHWSQXEVSA-N 438.391 4.644 0 40 IJAB CC(C)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 22391219 TXXKRWJDHIKHLV-UHFFFAOYSA-N 444.503 4.922 0 40 IJAB O=C(CCN1C(=O)COc2ccccc21)N[C@H](c1ccc2c(c1)CCCC2)c1cccs1 23199881 ZUKGZABIQKDZED-AREMUKBSSA-N 446.572 4.648 0 40 IJAB C[C@@H](NC(=O)c1ccc(CSc2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 24211796 QQLRFNKXUNNOIX-QGZVFWFLSA-N 425.575 4.873 0 40 IJAB O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1COc2ccccc2O1 27664590 XSJZDJZSMCBSGH-FQEVSTJZSA-N 432.407 4.603 0 40 IJAB CCc1c(C)sc2c1c1nc(Cc3ccccc3)nn1c(=O)n2Cc1ccc(F)cc1 32103434 ARXFFNQATUFHDB-UHFFFAOYSA-N 432.524 4.755 0 40 IJAB Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c1 32127096 LRCRQRJPVWWDID-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB CN(C(=O)CSc1ccc(C(=O)N2CCCC2)cn1)C(c1ccccc1)c1ccccc1 48314685 WGEGGOSABQULDJ-UHFFFAOYSA-N 445.588 4.658 0 40 IJAB C[C@@H]1CCc2sc3ncnc(N4CCN(CCOc5ccc(Cl)cc5)CC4)c3c2C1 54290472 DVULIVOJNMMJIE-MRXNPFEDSA-N 443.016 4.671 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)c4cc5ccccc5cc4OC)c3)nn12 57316906 MALFVVTWNASGNX-UHFFFAOYSA-N 429.505 4.829 0 40 IJAB O=C(Nc1cccc(OCc2cccc(F)c2)c1)N(C[C@@H]1CCCO1)C[C@@H]1CCCO1 58441264 XVFLWCMZDXGGQK-GOTSBHOMSA-N 428.504 4.597 0 40 IJAB COCCNC(=O)c1ccc(NC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cc1Cl 59877125 RLGGTLWBJBLGOV-HNNXBMFYSA-N 440.927 4.620 0 40 IJAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nc(C)c(C)s1)C(=O)OC2 62001708 MVWKIEITVGCDOT-KPKJPENVSA-N 444.553 4.664 0 40 IJAB biogenic Cc1nc(C)c(C(=O)N2CCCC[C@H]2Cc2c(C(=O)NC(C)C)sc3ccccc23)o1 72370582 MRPMLWJFMWNGCM-KRWDZBQOSA-N 439.581 4.882 0 40 IJAB COc1ccc(-c2noc(CCCC(=O)N(Cc3ccccc3)c3ccncc3)n2)cc1 95457250 BFAANEFOMFRNQV-UHFFFAOYSA-N 428.492 4.696 0 40 IJAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCCc5ccc6c(c5)OCCO6)(C4)C2)C3)cc1 100783524 WVYRNUAPDVKNSE-VHDHYXBKSA-N 447.575 4.663 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c(C)c1 219538948 KNDCLUMPLDNQDH-OAHLLOKOSA-N 444.329 4.542 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220724393 JTGPGIJVGHCUGE-QGZVFWFLSA-N 441.018 4.944 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220742475 QSKQHHBAZCCLQN-NHCUHLMSSA-N 437.005 4.769 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 222885756 LMPCXIAJTTXBSD-DEOSSOPVSA-N 448.563 4.559 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223054934 IXFUKHFKGMGZFT-AREMUKBSSA-N 428.576 4.786 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223271736 HFQBORVDKASUTD-GOSISDBHSA-N 448.966 4.808 0 40 IJAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)Cc1ccc(Cl)cc1Cl 223646463 KHCJCGLBQVGBRD-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cccc(C)c1 224107944 KUUBLYMGVWHGQF-UHFFFAOYSA-N 435.520 4.572 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccccc2)c1 225937201 UXXVHFHZRZOKPT-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)n1 257231498 GGYXJPUHROVUIQ-INIZCTEOSA-N 448.901 4.768 0 40 IJAB Cc1nc([C@H]2CCN(CC3CCCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1 257274914 NNEQYKRGOHNZQN-QHCPKHFHSA-N 432.612 4.677 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2ccccc2)CC1 257280502 OLCYCSUKEQFSNN-UHFFFAOYSA-N 446.616 4.945 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3c(C)nc4ccccc43)o2)c1 257282966 OWBIMDWUYANMMU-DEOSSOPVSA-N 444.535 4.686 0 40 IJAB COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)cc1 257331948 XUZVRZIMMJBLJY-DEOSSOPVSA-N 446.551 4.594 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)Cn2c(C)nc3ccccc32)o1 257344527 ZXRSMJBYHVPBDO-HSZRJFAPSA-N 444.535 4.686 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 260566936 ZVTJCBYRNKBFFY-GOSISDBHSA-N 440.540 4.528 0 40 IJAB CCOC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1)c1ccccc1 408976626 BIFQQFHOHFBVRV-SFHVURJKSA-N 425.510 4.635 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccco1 409342562 DVBJEXRBVZRBEQ-UHFFFAOYSA-N 441.738 4.705 0 40 IJAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1Cl 409361951 QPUACJDKXLMYRQ-UHFFFAOYSA-N 436.965 4.772 0 40 IJAB Cc1nc(CNC(=O)NCc2nc3c(s2)C[C@H](c2ccccc2)CC3)nc2ccccc12 546652983 NQKCULRDSVFUCY-GOSISDBHSA-N 443.576 4.667 0 40 IJAB Cc1nccn1Cc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3n[nH]cc3c1)C2 585261742 DWIAVKDSVRBQLV-ZEQRLZLVSA-N 439.563 4.742 0 40 IJAB CN1CCCCN(C(=O)c2c(F)cccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562065 LDARHZCYXOMLDN-IRLDBZIGSA-N 442.506 4.663 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC3CCCCC3)n2)cc1 890656 VJOQJYXUQRAKHW-UHFFFAOYSA-N 425.476 4.712 0 40 IJAB Cc1cc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2c2ccccc12 1927638 FWQZLOWDHVYSIT-UHFFFAOYSA-N 427.327 4.684 0 40 IJAB CC(C)COC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2062940 NBIZDFQEVMBBQY-HDLCADABSA-N 445.559 4.638 0 40 IJAB Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1 2143711 HESQLCIORTYLCJ-UHFFFAOYSA-N 448.036 4.898 0 40 IJAB COc1cccc(-c2c(NC(=O)c3ccccc3F)n(-c3ccc(C)cc3)nc(C)c2=O)c1 2241814 JIXAZOKNEJGLEI-UHFFFAOYSA-N 443.478 4.916 0 40 IJAB Cn1c(COc2cccc(C(F)(F)F)c2)c(Br)c(=O)n1-c1ccccc1 2534735 NLGUSAIPEHCZFQ-UHFFFAOYSA-N 427.220 4.536 0 40 IJAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c(C)n1C 2623262 JETBMKRAHVKXGS-UHFFFAOYSA-N 439.487 4.594 0 40 IJAB COc1ccc(-c2cc(-c3ccccc3Cl)nc3sc(C(N)=O)c(N)c23)cc1OC 2890795 ZMJKOWVXPHBNJN-UHFFFAOYSA-N 439.924 4.982 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)sc2c1 3225384 WHYQVMHILJGWOY-XVNBXDOJSA-N 427.334 4.659 0 40 IJAB CC(C)(C)c1cc(NC(=O)COc2ccc(Br)cc2)n(-c2ccccc2)n1 3248925 OZQRAKFLKQGCOM-UHFFFAOYSA-N 428.330 4.950 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 3261112 FPPZKGSJQKKGDK-UHFFFAOYSA-N 438.484 4.712 0 40 IJAB Cc1c(Cl)cccc1N(C(=O)c1nc2nccc(C)n2n1)c1nc2ccccc2s1 3355633 DYENSDCVPQHNKF-UHFFFAOYSA-N 434.912 4.983 0 40 IJAB CC(C)[C@H](C)NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 3511815 DZLQWKNYIGLKAR-AWEZNQCLSA-N 449.502 4.601 0 40 IJAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)NC1=S 3662721 OKDNYOVBKJSYRZ-PDGQHHTCSA-N 430.957 4.785 0 40 IJAB CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc(C(C)=O)cc1 6134511 IAUHLXXJUZNUHR-IBGZPJMESA-N 433.537 4.711 0 40 IJAB COc1cc(CSc2nc(CC(=O)Nc3ccccc3OC)cs2)cc(OC)c1 8853723 CEUBGAUCDJXGKI-UHFFFAOYSA-N 430.551 4.642 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc(-c3ccccc3)cn2N)cs1 9157051 BSJDAEPNQAMDHN-UHFFFAOYSA-N 435.578 4.502 0 40 IJAB CCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)c1 9184780 MIRXWCRVXPSBGS-RUZDIDTESA-N 440.503 4.712 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccco4)nc13)O2 9293754 SRSBJARWWIDVSG-FQEVSTJZSA-N 447.458 4.559 0 40 IJAB C[C@@H](NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(-n2ccnc2)cc1 9635259 KYVWPPZLSIWVQM-HXUWFJFHSA-N 427.504 4.821 0 40 IJAB O=C(c1ccc(-n2nncc2-c2cccs2)cc1)N1CCN(c2ccccc2Cl)CC1 9635528 RPSHZVRUIACKOM-UHFFFAOYSA-N 449.967 4.612 0 40 IJAB CCc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1 9708833 NWQNRKFSMMMOEV-UHFFFAOYSA-N 444.461 4.777 0 40 IJAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)Nc1cccc(Br)c1 10273854 RWIBXKSINWLOHF-UHFFFAOYSA-N 448.320 4.945 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 10904916 VOOPZQPWRQGIFS-UHFFFAOYSA-N 434.540 4.825 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cscn3)cc2n1 12230076 GEAAUPCGBMJHIQ-AWEZNQCLSA-N 437.491 4.870 0 40 IJAB CC(C)Oc1cccc(CN2CCC(O)(Cn3c(C(F)(F)F)cc4cccnc43)CC2)c1 12233806 UHLDWNRDVREMKJ-UHFFFAOYSA-N 447.501 4.869 0 40 IJAB COc1ccc(C2(O)CCN(c3ncc(-c4cc(C)no4)c(-c4ccoc4C)n3)CC2)cc1 12251532 XNKPIXGANOTMBF-UHFFFAOYSA-N 446.507 4.505 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)c2cccs2)cc1 12390680 BCUDZTVYPYONLS-UHFFFAOYSA-N 432.567 4.841 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@]31C 12863638 AQFHETGBBHLNDO-NRFANRHFSA-N 430.291 4.723 0 40 IJAB biogenic COc1cccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c1 13009741 RILGDPAIVWBELS-UHFFFAOYSA-N 428.496 4.592 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(OC)c(OC)c1 14083529 ALUWMNBFQNFJAU-UHFFFAOYSA-N 440.569 4.836 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCOc3ccccc3F)cc12 14120049 KSIWZQOTXLOEGH-UHFFFAOYSA-N 427.476 4.542 0 40 IJAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Cc1ccccc1 14188585 ZJNWXJFKEXQKED-SFHVURJKSA-N 441.984 4.557 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccco1 17838231 XEAFRCHPUFJDQX-UHFFFAOYSA-N 447.495 4.556 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cccnc3)cc2n1 19083824 IDMLJSKPXRMFLH-INIZCTEOSA-N 431.462 4.808 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]([C@@H](NC(=O)c2cccs2)c2ccccn2)C1 19235956 KCQUFYKEMYKCRU-WMZHIEFXSA-N 435.593 4.843 0 40 IJAB CC(C)[C@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccc4F)C3)cc2N1 19446126 DGEYAEWXJIDKTL-LSBZLQRGSA-N 438.469 4.986 0 40 IJAB Cc1ncccc1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)C1 19582854 QPWSMWKTBPIOKW-VDZJLULYSA-N 449.521 4.724 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@H](c2ccc(Cc3ccccc3F)cn2)C1 19692306 ZWMRPUWYUGZEFB-SANMLTNESA-N 443.522 4.826 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)c2ccccc2)CC1 19700385 FRUFUAMVSRXCKO-UHFFFAOYSA-N 426.560 4.873 0 40 IJAB COc1ccc(C(=O)O)cc1NC(=O)c1cc2ccccc2c(Br)c1OC 20139230 IGXWGRXXBCOYQS-UHFFFAOYSA-N 430.254 4.570 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1 20423865 WNIGWIJLIGQRDX-QGZVFWFLSA-N 433.821 4.878 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2Cl)CC1 21123655 ISFVJLMHDVOFLJ-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)s2)cc1 21846040 PWRHDUKPLJJBFU-OAHLLOKOSA-N 432.596 4.808 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)Nc1cccs1 22503697 NKLDLNYFEOGNII-UHFFFAOYSA-N 431.514 4.673 0 40 IJAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(Cc3nnc(-c4ccco4)o3)CC2)cc1 22792374 NRIQIPDADORNDG-UHFFFAOYSA-N 436.462 4.515 0 40 IJAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1nc(C(C)(C)C)no1 24755887 QLFHIFWGSHIFHQ-GXTWGEPZSA-N 448.976 4.763 0 40 IJAB COc1ccc([C@@H](CNc2nc(-c3ccncc3)nc3ccccc23)N2CCCC2)cc1 25165099 AISASLZQYRKFGN-XMMPIXPASA-N 425.536 4.949 0 40 IJAB CN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)[C@@H]1CCCc2ccccc21 26225351 NQKYBVMOPXESCU-HXUWFJFHSA-N 438.622 4.893 0 40 IJAB COc1cc(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc(Cl)c1OC(C)C 30176365 HHLNFBSHSWARQR-SFHVURJKSA-N 432.904 4.506 0 40 IJAB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)CCc1ccccc1 35683162 VGDSRRBNKYHYHH-UHFFFAOYSA-N 432.505 4.511 0 40 IJAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)cc2OC)N(c2ccccc2)C3=O)cc1 36619666 WXXYSHGPYRHSNG-RUZDIDTESA-N 441.487 4.852 0 40 IJAB COc1cc(CCC2CCN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc(OC)c1 40039007 PWFDAYBJTIOIFR-UHFFFAOYSA-N 431.916 4.571 0 40 IJAB Cc1c(C)c(C(=O)NCCc2ccccc2)c(C)c(C)c1C(=O)NCCc1ccccc1 59461444 YKIGNEJOUBHCDL-UHFFFAOYSA-N 428.576 4.865 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1NCc1ccccc1C(F)(F)F)N1CCOCC1 67288388 DSIDVJLWXUPXCC-UHFFFAOYSA-N 449.860 4.992 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1 72344797 KLLICURPMFZDPI-GOSISDBHSA-N 440.950 4.854 0 40 IJAB CC(C)(C)C(=O)N1CCC(c2nnc([C@@H]3CCCCN3C(=O)CCC3CCCC3)o2)CC1 72344867 SRSGZZYJIDKINX-FQEVSTJZSA-N 444.620 4.846 0 40 IJAB CCn1c(CN2CC[C@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)C2)nc2ccccc21 72352666 LZJODAYGHOXZCG-IBGZPJMESA-N 441.579 4.732 0 40 IJAB COc1cccc(-c2cncc(C3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)n2)c1 72359657 LGQJDSRZCRYIMH-UHFFFAOYSA-N 426.520 4.582 0 40 IJAB COC(=O)c1ccc(-c2nc(CN3C[C@@H](C)CN(C(C)=O)c4ccccc43)cs2)cc1 78970448 YUEFPNGIXYHHFU-MRXNPFEDSA-N 435.549 4.606 0 40 IJAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccnc1)CC(=O)O3 79193376 NQPLFOMDCWKAHF-XHVXHNNRSA-N 449.503 4.710 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)Nc1nnc([C@H]2CCCO2)s1 79464609 AEMJPCDJMHNGFK-UONOGXRCSA-N 442.368 4.847 0 40 IJAB Cc1c(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)sc2nc(C(F)(F)F)ccc12 84068071 UKAIWPDLNYMJGV-STQMWFEESA-N 430.517 4.750 0 40 IJAB O=C(Cn1ccc2cc(OCc3ccccc3)ccc21)NC[C@@H]1CCCN2CCCC[C@H]12 85874859 PWTXOOFLGULREE-UKILVPOCSA-N 431.580 4.601 0 40 IJAB biogenic Clc1cccc(NCc2csc(-c3ccc4c(c3)OCO4)n2)c1N1CCOCC1 95997202 PNHPVHCGSFYBEX-UHFFFAOYSA-N 429.929 4.641 0 40 IJAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1 100280656 IMGPHRPCORTNJR-CSVXOWDRSA-N 432.564 4.893 0 40 IJAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1 102750136 IOYKJNDKCHGIMR-DCEDVJGZSA-N 437.923 4.681 0 40 IJAB CCOC(=O)[C@H](C(=O)CSc1nccn1-c1ccccc1C(C)C)c1nc(C)cs1 103076391 SEUFRPCLZNNXGQ-LJQANCHMSA-N 443.594 4.769 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1c(Cl)cccc1Cl 222922715 TVBPCJVLPZQOAD-IBGZPJMESA-N 439.408 4.780 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 223031502 DYGRDKNXXQAHQB-FQEVSTJZSA-N 445.003 4.978 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 223034738 LYVNGQQWOMHHTG-IBGZPJMESA-N 430.589 4.701 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccccc1OC)c1ccccc1 223478780 DWWNGYOATADGSA-RUZDIDTESA-N 434.511 4.631 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 223504516 MRUZETGLBSFTHU-HXUWFJFHSA-N 442.625 4.652 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(C)c(Br)cc2Br)cc1 223942073 KVRHYUUEGJFOBK-UHFFFAOYSA-N 429.181 4.710 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)c1 224135289 FEHLBHMRLDHMQU-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cc1Cl 224155581 HTLLZVQSCFIFTQ-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224229664 OAHUBENGRFVBDO-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224504181 MLPTUARSQJQSBY-HXUWFJFHSA-N 445.003 4.731 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)COc2ccc(C)c(C)c2)cc1 225227228 GFCNFNGVJNLOJN-ORQKMDSUSA-N 432.520 4.559 0 40 IJAB CCCOC(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(N)c1 225440286 WFBXAALIPGYPSI-UHFFFAOYSA-N 429.564 4.747 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225481716 DZYUXCBZOIHYKY-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1 225523803 NSMTUHILENXNLZ-VWLOTQADSA-N 446.616 4.782 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225661386 LTTRIMVFCKOQHZ-HTAPYJJXSA-N 448.579 4.920 0 40 IJAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1cccc(Cl)c1Cl 225739615 JBQPYAIEBCCBFN-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB CCOC(=O)c1cc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)ccc1Cl 225741105 JFZVJKUJUOGHAO-HNNXBMFYSA-N 431.989 4.644 0 40 IJAB Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(C)c1 225742860 WPEDZHMTTTVHIB-UHFFFAOYSA-N 438.574 4.837 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2)c1 225937177 WYXOEDXTQGYVDH-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1)[C@H]1CCCO1 247485356 KMZXNDXAHDIQCF-WTOYTKOKSA-N 448.394 4.637 0 40 IJAB COc1cccc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)c1OCc1cccc(F)c1 257247776 JAKZIKCHSCQSHF-IEEQIXEPSA-N 427.516 4.938 0 40 IJAB CC(C)n1c(CN2CCO[C@H](c3cccc(Nc4ccccn4)n3)C2)nc2ccccc21 257338015 YVLOBZFUUUMISY-QFIPXVFZSA-N 428.540 4.724 0 40 IJAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 408603632 SCGLLHVXIFBLLM-LDADJPATSA-N 430.913 4.804 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 408661131 DJZRFPQEFALNBQ-UHFFFAOYSA-N 426.472 4.894 0 40 IJAB CCc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nnc2-c2ccncc2)cc1 409213190 SQYDCRFPDQOBDJ-UHFFFAOYSA-N 443.576 4.609 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)cc1 409410208 LIXUTQIOPDZQRY-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=C(O)c1cnc(N2CCc3ccccc3C2)nc1COc1cccc(Cl)c1Cl 585265363 KOGHGCPKZUDAFY-UHFFFAOYSA-N 430.291 4.623 0 40 IJAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)c1 884155 DOUWMMHWJRVWAO-WOJBJXKFSA-N 444.457 4.525 0 40 IJAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1Cl 2649036 KHXHGZVFPFHBDH-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2658517 DJGDLMJQHWMAAX-UHFFFAOYSA-N 443.805 4.512 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1 2888149 VQPSQXNAOXTWCA-NTEUORMPSA-N 431.875 4.798 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)NCC1CCCCC1 3234285 ABZNPTZWHQZCCY-UHFFFAOYSA-N 441.984 4.828 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nc2ccsc12 3348382 KRJZQCIGZZEUKX-UHFFFAOYSA-N 429.530 4.796 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2cccnc2Cl)n1-c1ccccc1 3389067 SCETVWNZWLPDDK-UHFFFAOYSA-N 425.901 4.615 0 40 IJAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)o1 3490599 CXZOGHFAGHSKHU-UHFFFAOYSA-N 426.881 4.711 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 4132967 VUQJVEVIOSKOOT-ZRDDSIGQSA-N 448.291 4.729 0 40 IJAB CC(C)Oc1ccc(OCCn2c(SCc3ccccc3)nc3c(N)ncnc32)cc1 8715498 KKWMPHHSQGPOAO-UHFFFAOYSA-N 435.553 4.567 0 40 IJAB CCc1ccc([C@@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789221 DXLRHAQUORYXON-DWACAAAGSA-N 443.591 4.808 0 40 IJAB biogenic COC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc2c1CCCC2 8816348 VSOPJZFKCJTIFH-UHFFFAOYSA-N 438.343 4.502 0 40 IJAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NC12CC3CC(CC(C3)C1)C2 8825081 SMJHCSVGVNBZSH-UHFFFAOYSA-N 444.910 4.579 0 40 IJAB CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Br)sc(C)c1C 8856866 BYBUOQCSHLPICN-UHFFFAOYSA-N 446.750 4.975 0 40 IJAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9219705 GECGZWLXVVRTGE-KRWDZBQOSA-N 445.441 4.580 0 40 IJAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)cc1 9365231 RUNIZNXXBMPPPF-UHFFFAOYSA-N 442.566 4.537 0 40 IJAB O=C([C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)c1ccccc1)N1CCCC1 9477964 KDYKFPSFQNWAPW-SFHVURJKSA-N 428.558 4.745 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1c(C)nn(Cc2ccccc2)c1Cl 9641745 WBIVOFCUVGXHJP-UHFFFAOYSA-N 447.970 4.685 0 40 IJAB O=C(NCc1ccc(Cn2cccn2)cc1)NCc1ccc(-c2nc3ccccc3s2)o1 9808101 MEOINLYDDUNGKV-UHFFFAOYSA-N 443.532 4.801 0 40 IJAB CCCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1N1CCOCC1 9907839 ZRJAVOKUINHEEN-UHFFFAOYSA-N 437.323 4.649 0 40 IJAB CCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1 9934076 CCKWWVURKUMZQT-HSZRJFAPSA-N 440.971 4.715 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1Cl 12491757 GOPMHABFRGRKTK-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB CCc1ccc([C@@H](NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2cccc(F)c2)cc1 12622400 WHAOGNNCWVRECX-RUZDIDTESA-N 447.510 4.521 0 40 IJAB COc1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc(Cl)c1OC(C)C 12793462 IDVPNUCYHBSHQA-SFHVURJKSA-N 431.916 4.884 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3ncsc3c2)cc1 12799075 YXRKCJWPFJPJHH-HUUCEWRRSA-N 429.567 4.500 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Cc3ccc(Cl)cc3)c2)cc1 12808972 VSLIIRDXORHRSQ-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB O=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cc(Cl)c2c(c1)OCCCO2 13098398 LVQXOAUGOLOEGG-UHFFFAOYSA-N 440.757 4.846 0 40 IJAB O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 13370201 YJIBAQUBWDPVLA-OEAKJJBVSA-N 436.467 4.978 0 40 IJAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1[C@@H](C)CCC[C@H]1C 13565026 MDCYZYMRRJENHL-HDICACEKSA-N 439.531 4.926 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712608 FWLAJXMBCJLRTM-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)c(C)c3)cc2)c(C)c1 13992400 LLLYPAUEQOCAHF-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc(Cl)c(Cl)c1 14118331 LOKTYMBCFJRCQB-AWEZNQCLSA-N 434.367 4.955 0 40 IJAB O=C1Cc2cc(C(=O)CSc3nc(C4CCCCC4)n(-c4ccccc4)n3)ccc2N1 14141891 AZOOFSLCZKLOOZ-UHFFFAOYSA-N 432.549 4.785 0 40 IJAB CCN(CC)Cc1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 16780037 SALOFKPIDSNMEH-UHFFFAOYSA-N 439.563 4.706 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc(F)c1 17101733 SZMNZASKOWHRTK-UHFFFAOYSA-N 437.902 4.694 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c1 17101778 YHUISZTXUYPBAF-UHFFFAOYSA-N 437.927 4.765 0 40 IJAB CCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)C=C2C 17102298 SRORUKIOUQBVGI-DEOSSOPVSA-N 438.524 4.699 0 40 IJAB CC(C)(C)[C@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4ccccc4F)C3)cc2N1 19082346 NJACFMAUYXMWJH-XWIAVFTESA-N 438.469 4.986 0 40 IJAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccccc1Br 20151763 LNFTYRQWNFKIGV-UHFFFAOYSA-N 445.338 4.637 0 40 IJAB COc1ccc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20483651 PNZQMNFTXANYQL-UHFFFAOYSA-N 432.589 4.721 0 40 IJAB O=C(COc1ccc(Br)cc1F)N1N=C(c2ccco2)C[C@@H]1c1ccco1 23223195 MJKJHXDDWPDLME-OAHLLOKOSA-N 433.233 4.531 0 40 IJAB Cc1ccc(-n2nnnc2S[C@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 25061829 JPGJSGQMZUSHRZ-GFCCVEGCSA-N 432.431 4.893 0 40 IJAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 27063939 ZJEITRRMKUUOKJ-BMRADRMJSA-N 448.544 4.701 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(-n2nncc2-c2ccc(Br)cc2)cc1 27515668 CLNHHQPXBCILJE-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)C1CCN(C(=O)c2ccoc2)CC1 28195051 ZZNKYWNCUACWQK-UHFFFAOYSA-N 449.473 4.780 0 40 IJAB Cc1nn(Cc2ccc(C(=O)Nc3nc(C(C)(C)C)cs3)o2)c(C)c1Br 28226988 VHRQMEXPGBAMLD-UHFFFAOYSA-N 437.363 4.910 0 40 IJAB CC1=C[C@@H](CN2CCC(CO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 30883388 FZZBBOAXORXYKG-FUDKSRODSA-N 441.591 4.977 0 40 IJAB biogenic,in-vitro Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N(Cc1cccnc1)C1CC1 32147238 XLNRQDOKKIEBKP-UHFFFAOYSA-N 429.351 4.925 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1OC 32895170 NMTHOTCZJLDRSC-QHCPKHFHSA-N 445.515 4.677 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1ccc(F)cc1F 35152638 ACUSADZEPSEXLD-VIZOYTHASA-N 442.365 4.659 0 40 IJAB Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 36007357 HCEUSCFZBUZVRP-GKIBHXGMSA-N 439.515 4.652 0 40 IJAB O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2 36352868 PPRUZZRCIFYJSG-DEOSSOPVSA-N 443.522 4.984 0 40 IJAB C=Cc1ccc(CN(c2ccc(CC)cc2)S(=O)(=O)c2cccn3c(C)nnc23)cc1 49405122 WLKCJFJEWTVUND-UHFFFAOYSA-N 432.549 4.639 0 40 IJAB COc1ccc(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)c3sc(=O)n(C)c32)cc1 49545288 MIIYIYYAVRJGOA-HNNXBMFYSA-N 435.332 4.963 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2cc(F)ccc2Cl)nc2ccsc2c1=O 57426297 OUKDVSGJYXRRNA-UHFFFAOYSA-N 425.938 4.637 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccsc3c2=O)cc1C 57487700 ABOYSGZWAAISEK-GJZGRUSLSA-N 441.622 4.661 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3ccccc3[S@](C)=O)ccc2OC(F)F)cc1 57892389 IYIBPFFETAIWFD-SSEXGKCCSA-N 431.460 4.953 0 40 IJAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)NCc1ccco1 59489642 ZMVYIJCXCOMBJF-UHFFFAOYSA-N 441.509 4.689 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1F 67209181 SMXNAQRTDLFQPR-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1cc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1F 67245625 JSXIOAFKMIGCOD-UHFFFAOYSA-N 438.933 4.926 0 40 IJAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3ccc(Cl)cc3C)oc12 67294068 CPZCNPWXAOEQOT-LTHSRMNQSA-N 426.900 4.544 0 40 IJAB O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1ccc(Oc2ccccc2)cc1 71283220 SFFGJIHVKUHDDW-UHFFFAOYSA-N 431.879 4.995 0 40 IJAB O=C(CCc1nc2ccccc2s1)N1CCC[C@@H]1c1cccc(Nc2cnccn2)n1 72375371 DKIFBBDQYVUVQD-GOSISDBHSA-N 430.537 4.521 0 40 IJAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)Oc2ccccc21 96243241 VDJRBYVLHOTSKQ-HXUWFJFHSA-N 438.543 4.625 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100724594 DGYIORVYEFFGSJ-HBMCJLEFSA-N 438.405 4.757 0 40 IJAB CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H]3C(Cl)(Cl)Cl)cc1 101875627 YIDCSLWNSCOSEK-SFHVURJKSA-N 437.714 4.665 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)N[C@H](C)[C@H]4C[C@H]5CC[C@H]4C5)c23)c1C 104070656 KOWNOLZIVWITDV-HUHSQHJXSA-N 433.556 4.847 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4cccc5ccccc45)c3)nn12 108277964 ZDDXKVYXMJCPMJ-UHFFFAOYSA-N 443.532 4.894 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 223734248 GXGYUYNMSOLOEO-NRFANRHFSA-N 430.976 4.751 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCC2CCCCCC2)c1 224126225 JVIZMFFILJWELV-UHFFFAOYSA-N 428.598 4.910 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1cccc(Cl)c1 224150056 QRZASJDXONFTQL-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCCCCC3)cc2C)cc1 224226339 QUYUTOOEYUGUTH-UHFFFAOYSA-N 444.597 4.671 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccccc2OC(C)C)cc1)S(=O)(=O)c1ccccc1 224366393 VSCLGNHKOXIUMX-UHFFFAOYSA-N 438.549 4.941 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)c1 224522774 MIIMZXQPQQYCTD-BJKOFHAPSA-N 441.560 4.761 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 224602109 BGNTZFWZKGYZEA-QHCPKHFHSA-N 442.987 4.757 0 40 IJAB CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 225008532 VVRQDUJMNNUIRM-NRFANRHFSA-N 445.401 4.714 0 40 IJAB CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C 225008570 VVRQDUJMNNUIRM-OAQYLSRUSA-N 445.401 4.714 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 225158934 VEQMKOSOAFAHRN-QHCPKHFHSA-N 442.987 4.975 0 40 IJAB C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCCCc2ccccc2)n1 225966635 KDQAMVTUBLHYLD-OAHLLOKOSA-N 437.535 4.793 0 40 IJAB COCCOc1ccc(C(=O)N2CCC[C@@H]2c2ccnc(-c3cccc(Cl)c3)n2)cc1 257285484 PHJBSDWPCHTSNT-JOCHJYFZSA-N 437.927 4.800 0 40 IJAB CC(=O)NCc1ccc([C@@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCCC2)nc1 257317553 VKFXYGWTEVFOFT-QHCPKHFHSA-N 439.987 4.937 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccccc2)cc1 260943120 UDOGMZVILNZJOM-HXUWFJFHSA-N 448.588 4.556 0 40 IJAB O=C(Oc1ccc(Br)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408649751 AFXKSFGDPNYEKO-JTQLQIEISA-N 429.097 4.714 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1 408666480 ZQEVIHSMBIMQOO-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB C[C@H](C(=O)N1CCCCCC1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 408683407 MUHWAHYAQNBPAG-MRVPVSSYSA-N 438.138 4.687 0 40 IJAB COc1ccc(OC)c(-c2nc(Nc3cccc(Cl)c3Cl)sc2CC(=O)O)c1 408884065 VUDBZWSJKVUPOM-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2CC)cc1 409154301 OIWCQQBYPANRAS-SQGPQFPESA-N 430.618 4.787 0 40 IJAB Cn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc21 409413473 BBBCUVRVWQGBDA-GIQFDAKRSA-N 431.624 4.923 0 40 IJAB O=C(NC[C@@H]1OCCc2cn(Cc3ccccc3)nc21)c1ccc(Oc2ccccc2)cc1 585111560 WFEZHVYXTCXGRP-VWLOTQADSA-N 439.515 4.768 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)NC(=O)N1CCC[C@H](N2CCCC2=O)C1 601322277 PMNJKYWPLZNCJT-YJBOKZPZSA-N 447.004 4.629 0 40 IJAB Cc1c(C(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)nnn1-c1cccc2ncccc12 1277315276 XTRQCVSHVGEAGT-UHFFFAOYSA-N 447.804 4.928 0 40 IJAB CCCC(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1 724981 PQMPBUQTNRRTJA-UHFFFAOYSA-N 431.989 4.520 0 40 IJAB COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc(Cl)c3)c(=O)c2c1C 791266 XFDMLBXLQSNDGP-UHFFFAOYSA-N 439.924 4.729 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)cc1C 929608 CCSGKZVSLUFPGA-GFCCVEGCSA-N 437.594 4.811 0 40 IJAB COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCCC(C)C)nnc12)CCC3 1297763 UNWBNDVFZWZHLD-UHFFFAOYSA-N 440.594 4.730 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1 2450461 ORBCPEGGOUMJMM-UHFFFAOYSA-N 439.928 4.517 0 40 IJAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccccc1 2720620 RMSQKSRRHAFQPV-UHFFFAOYSA-N 426.501 4.598 0 40 IJAB CCN(c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1)C(C)C 3252447 QTTNGLIARVFPID-UHFFFAOYSA-N 425.554 4.646 0 40 IJAB O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N1CCN(c2ncccn2)CC1 3287328 QRPREQREEHANGK-UHFFFAOYSA-N 427.744 4.614 0 40 IJAB CCOC(=O)CC(CC(=O)OCC)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1 3843489 BKXKVNWIGYKZAD-UHFFFAOYSA-N 428.525 4.524 0 40 IJAB biogenic COc1ccccc1C1=NN(c2nc(-c3ccc(F)cc3)cs2)[C@](O)(C(F)(F)F)C1 8711400 MKMPLSSJSHQOKW-LJQANCHMSA-N 437.418 4.823 0 40 IJAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)N(Cc1ccccc1)Cc1ccco1 8749036 LSKBCUJJGKGDIC-UHFFFAOYSA-N 442.302 4.525 0 40 IJAB COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 8829225 KQYDUKVEYUQFMH-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CCC)CC3)c(Cl)c2)cc1 8832511 WOXLSKKETSMPRQ-UHFFFAOYSA-N 443.975 4.830 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C(=O)N3CCCCC3)c3ccccc3)o2)c(OC)c1 8900933 IRYCBFDHJHTLMM-FQEVSTJZSA-N 439.537 4.600 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2ccc(Cl)cc2c1=O 8988552 UPHNKNVLTFNVQT-ZDUSSCGKSA-N 433.936 4.964 0 40 IJAB CC(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1 9100461 ULUDHVVGHILUTD-UHFFFAOYSA-N 425.488 4.965 0 40 IJAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 9237170 JLIRMWWVNHXXAR-LEWJYISDSA-N 445.523 4.790 0 40 IJAB O=C(c1ccccc1)N1CCCC[C@H](Sc2ncnc3sc4c(c23)CCCC4)C1=O 9434069 CIJKIYXJCHCXMJ-SFHVURJKSA-N 437.590 4.884 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1C 9444351 SIWSVOLLIUAUPB-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB Nc1nnc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)s1 9492392 BNDFFNNHEJOCPW-HXUWFJFHSA-N 445.573 4.744 0 40 IJAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1)C1CC1 9533820 ZFKRKUHDOAQWGW-LLVKDONJSA-N 446.878 4.688 0 40 IJAB Cc1nc(S[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)n(C2CCCCC2)c1C 9549854 LMTLVSYHFXRAJM-AWEZNQCLSA-N 446.642 4.774 0 40 IJAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9646118 NLRQFRSMXJWJRA-UHFFFAOYSA-N 441.988 4.723 0 40 IJAB Cc1cc2nc(C)c(CCC(=O)N3CCc4sccc4[C@H]3c3cccs3)c(C)n2n1 9647865 DWOXDHZDHIHVQY-QHCPKHFHSA-N 436.606 4.884 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc2noc(-c3ccccc3)c2c1 9716415 QKZPNNTUIHSCDJ-UHFFFAOYSA-N 427.504 4.604 0 40 IJAB O=C(Cn1nc(-c2cccs2)c2ccccc2c1=O)NCc1ccc(Cl)cc1Cl 9949176 NWDPXPIKVLUGAK-UHFFFAOYSA-N 444.343 4.748 0 40 IJAB Cc1cc(C)n(Cc2cccc(C(=O)N3CCC[C@@H](c4nc5ccccc5cc4N)C3)c2)n1 12088067 SVUVRBWFRWGANO-HSZRJFAPSA-N 439.563 4.698 0 40 IJAB Cc1cc(Br)cc(C)c1O[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCCC1 12137695 PKRRUZRVHSSNOF-INIZCTEOSA-N 445.357 4.708 0 40 IJAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)Nc1ccc(F)cc1F 12140488 XTWPIIXTWPTSSW-UHFFFAOYSA-N 436.281 4.915 0 40 IJAB O=C(CSc1nnc(-c2ccccc2O)n1CCc1ccccc1)OC1CCCCC1 12496752 KQIPOKNCRHXMPO-UHFFFAOYSA-N 437.565 4.861 0 40 IJAB O=C(Cn1c(-c2cscn2)nc2ccccc21)NCCc1ccc(Cl)cc1Cl 12530043 SQGCVRKQQVCGRF-UHFFFAOYSA-N 431.348 4.826 0 40 IJAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(SC(F)(F)F)cc3)n2)C[C@@H](C)O1 12908461 JNMDDXKSLRDQQS-TXEJJXNPSA-N 431.505 4.617 0 40 IJAB CC[C@@H](C)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12919865 YSQJFUPJZAKABA-GOSISDBHSA-N 440.609 4.728 0 40 IJAB COc1ccc(-c2cc3ncn(CC(=O)c4cc(C)n(C5CC5)c4C)c(=O)c3s2)cc1 13120616 XACVTMHEHPJOQA-UHFFFAOYSA-N 433.533 4.770 0 40 IJAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 13141216 LTGQAXACPDXMFV-DEOSSOPVSA-N 449.894 4.538 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4)n12)CC[C@@H](C)C3 13499746 QPLSAJUGLLPNFX-CYBMUJFWSA-N 437.594 4.757 0 40 IJAB Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(NC(=O)c2ccc(F)cc2)cc1 13880084 APARJJDFIHQVDU-UHFFFAOYSA-N 446.507 4.849 0 40 IJAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@H]2CCOc3ccccc32)c1 14141359 SZJUBJSSBBEMMI-QHCPKHFHSA-N 425.488 4.802 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N[C@H]1CCSc2ccccc21 14201760 QNFWYQCQVZFIHW-IBGZPJMESA-N 436.606 4.649 0 40 IJAB CN(Cc1ccccc1)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1 15673480 XEGUVHYUQNSRLL-VXKWHMMOSA-N 449.620 4.784 0 40 IJAB biogenic,in-vitro C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)Nc2ccccc2)C1 17102439 SKHQUMWPLOVAFG-UAGQMJEPSA-N 438.549 4.731 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)Cn4ccnc4C(C)C)CC3)noc2n1 19522063 ZRYNIMLJMTZQMR-UHFFFAOYSA-N 449.477 4.530 0 40 IJAB Cc1c(C(=O)N2CCC(c3nc4cnccn4c3NC(C)(C)C)CC2)[nH]c2ccc(F)cc12 19565351 RDPHSOQYYSUKSD-UHFFFAOYSA-N 448.546 4.888 0 40 IJAB Cc1c(C(=O)N2CCC(c3cc(N(C)C)nc(-c4ccncc4)n3)CC2)oc2ccccc12 19566035 VMZASBMSCGCBHT-UHFFFAOYSA-N 441.535 4.679 0 40 IJAB O=C(Nc1nccs1)c1cc([C@H]2CCN(C(=O)CC3CCCC3)C2)nc2ccccc12 19754402 LUWYNROUNMSRPU-KRWDZBQOSA-N 434.565 4.840 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)ncc1C(=O)Nc1ccccc1 19765307 IMMDUIPOGZVVBK-FQEVSTJZSA-N 446.526 4.515 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C[C@@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21 20103578 ANCPGPCJYJERCD-OAQYLSRUSA-N 445.910 4.510 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1 20423866 WNIGWIJLIGQRDX-KRWDZBQOSA-N 433.821 4.878 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 20458210 AOROLMFCDLQGEK-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@@H](NCc1ccccc1CN1CCOCC1)c1ccccc1 23968588 IUKIWEZWIACVNX-MHZLTWQESA-N 439.559 4.714 0 40 IJAB O=C(NCc1nc(-c2cccs2)no1)c1ccc(OCc2ccccc2Cl)cc1 24577362 BTSNTJOAVPUGLR-UHFFFAOYSA-N 425.897 4.961 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 27222935 AJMKXUROAAPKDW-UHFFFAOYSA-N 439.519 4.669 0 40 IJAB Cc1occc1-c1nc2s/c(=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c(=O)n2n1 28166595 GMMFLGAHSWUXFC-RQZCQDPDSA-N 444.299 4.834 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)[C@H]2CCc3ccccc32)cc1 29486107 HZZCHVXMZSQLGM-DEOSSOPVSA-N 429.520 4.505 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OCCC)c2)cc1OC 32115077 NVONSRJWFYZCFM-UHFFFAOYSA-N 443.569 4.740 0 40 IJAB O=C(CCc1nnc(-c2ccsc2)o1)Nc1ccnn1Cc1cccc(Cl)c1Cl 32908412 RNWGODVMSNIJNF-UHFFFAOYSA-N 448.335 4.921 0 40 IJAB CCNc1nc2c(s1)[C@@H](c1ccc(OC)c(CSc3ccccn3)c1)CC(=O)N2 35327343 NSLKHCFFWQTPLK-OAHLLOKOSA-N 426.567 4.745 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)c(C)c1)C(c1ccccc1)=N2 35372587 AVZRNWGBVJRWIR-UHFFFAOYSA-N 434.609 4.689 0 40 IJAB CC(C)c1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1 35372661 IQCBCLPFPALULV-UHFFFAOYSA-N 434.609 4.805 0 40 IJAB Cc1ccc(-c2nc(C)c(C(=O)N[C@H](CSCc3ccccc3)C(=O)O)s2)cc1 36584991 APUWXMGJJWYVLX-GOSISDBHSA-N 426.563 4.543 0 40 IJAB O=C(NCc1cccc(OCC(F)(F)F)c1)c1c[nH]c(=S)n1-c1ccc(F)cc1 40111917 BEGWCXBTPQDESK-UHFFFAOYSA-N 425.407 4.545 0 40 IJAB COc1cc(Cl)ccc1C(=O)OCc1nc(-c2ccc(OC(F)(F)F)cc2)no1 51315302 SWFKJRDCMBDJAK-UHFFFAOYSA-N 428.750 4.654 0 40 IJAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c1C 57527877 XHNRWAXEBOOKNA-UHFFFAOYSA-N 435.833 4.838 0 40 IJAB COc1ccc(CSc2nc3ccccc3c(=O)n2-c2cc(OC)cc(OC)c2)cc1 67258626 CMYFPWSBOHSWAQ-UHFFFAOYSA-N 434.517 4.704 0 40 IJAB CN1c2cc(Cl)ccc2-c2nc(SCc3ccc(F)cc3F)ncc2S1(=O)=O 67260236 TUDKJHOEAMIVKF-UHFFFAOYSA-N 439.896 4.506 0 40 IJAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3cccc(Cl)c3F)oc12 67299063 AHCSTLXIKUMNFA-ROMGYVFFSA-N 426.831 4.989 0 40 IJAB CCCN(CCC)C(=O)c1ccc(NC(=O)N(C)Cc2c(Cl)nc3sccn23)cc1 72309855 WDGADJKDKDYQEI-UHFFFAOYSA-N 447.992 4.975 0 40 IJAB Cc1cnc(Nc2cccc([C@H]3CCCN3C(=O)c3ccc4c(c3)CCCN4C)n2)s1 72375908 SFKJZNCKAXMMPF-OAQYLSRUSA-N 433.581 4.950 0 40 IJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 219391299 IUZAGXJCWQOLHI-SFHVURJKSA-N 431.945 4.928 0 40 IJAB CCCCc1ccc(NC(=O)[C@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 220673728 AWBVAJHOJYONLF-QFIPXVFZSA-N 432.586 4.611 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 222708832 ACSZCAJIAQPSEU-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1C 223969386 MDOVXVYMBIOTIM-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB CC[C@H](CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)Cc1ccccc1 224179879 XUMLJAOODYABKJ-FQEVSTJZSA-N 436.577 4.510 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 224673120 RIPMKBOGKUNZOF-GOSISDBHSA-N 428.573 4.702 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)ccc1Br 224935001 DOAYPHRPRYUPCW-RTBURBONSA-N 427.371 4.668 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225079931 WMASYKRXINOIQG-PMACEKPBSA-N 445.003 4.976 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225245482 RVJZFOSQMQUSBF-IBGZPJMESA-N 437.367 4.706 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225658300 DEKXNWCJWQTHKK-SFHVURJKSA-N 433.017 4.930 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225700219 ADJUBRDTDCZPNM-NRFANRHFSA-N 433.017 4.905 0 40 IJAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257258099 KSKNDLUYYLFMOU-KRWDZBQOSA-N 448.473 4.954 0 40 IJAB CCC(CC)C(=O)N1CCC[C@H](c2nc(C)c(CC(=O)Nc3ccccc3F)c(C)n2)C1 257325048 WRFPSOXOCVSJMM-IBGZPJMESA-N 440.563 4.556 0 40 IJAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 408924521 JNMXBZKZZJUEGK-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)cc1 409199646 CLDTWRPWYRYIED-UHFFFAOYSA-N 428.989 4.971 0 40 IJAB Cn1c(-c2cc(-c3ccco3)nc3ccccc23)nnc1N1CC[C@@]2(C1)OCc1ccccc12 508556656 JPXKTHHRJMGMJR-MHZLTWQESA-N 449.514 4.926 0 40 IJAB C[C@]12C[C@@H](Cc3ccccc3)N(Cc3cccc(Oc4ncccn4)c3)[C@H]1CCCC(=O)N2 585261738 DTAJNXAUENECEP-SHQBLQIYSA-N 442.563 4.513 0 40 IJAB O=C1NCCCc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccco2)CC1 2037978116 BRAGRNVWSLQWJE-AREMUKBSSA-N 429.564 4.991 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)c1 649287 SQMYHHZLYHKLBR-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)c1 903126 BGDJPULBMKCYEP-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB COc1ccc(C(=O)Nc2ccc3nc(C)n(Cc4ccc(Cl)cc4)c(=O)c3c2)cc1 1363138 JIDPGEVIUHKZPD-UHFFFAOYSA-N 433.895 4.668 0 40 IJAB Cc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1 1953701 KVKWXHLYQCGSFV-UHFFFAOYSA-N 437.927 4.811 0 40 IJAB CCOC(=O)c1[nH]c(C)c(C(=O)CSc2ncnc3sc4c(c23)CCCC4)c1C 3165676 QRERVFJVDSXGEF-UHFFFAOYSA-N 429.567 4.667 0 40 IJAB CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3260864 IQOLASYBLHYHBW-UHFFFAOYSA-N 425.312 4.637 0 40 IJAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cc(C)ccc1C)CCCC3 3416776 BULGCTSDWNPFBO-UHFFFAOYSA-N 428.579 4.598 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3c4ccccc4C[C@@H]3C)cc12 3530382 CVHLINGRWPRKOZ-HNNXBMFYSA-N 431.517 4.530 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)c2nnc(C)s2)cc1 3617992 SESNACBARBENBR-UHFFFAOYSA-N 428.366 4.857 0 40 IJAB O=C(Nc1ccccc1Br)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147012 BQWANNMOCIZZAZ-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB CCC[C@@H](C(=O)n1nc(C)cc1C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 8442241 XVDOZMYITBYVON-PKTZIBPZSA-N 439.581 4.585 0 40 IJAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc1O2 8961349 QLVNMIYKFSCCMP-UHFFFAOYSA-N 428.897 4.948 0 40 IJAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4Cl)s3)CC2=O)c1 9199260 HNLYDZQPNAJHMH-AWEZNQCLSA-N 426.929 4.581 0 40 IJAB CCCn1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc3ccc(C)cc3nc21 9308412 HOUBOJBFZUIPKQ-UHFFFAOYSA-N 434.496 4.581 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)Nc1ccc(F)cc1 9465415 LVFDSWNLQHKQSP-UHFFFAOYSA-N 449.891 4.933 0 40 IJAB O=C1COc2ccc(C(=O)CSc3nc4ccccc4n3CCc3ccccc3)cc2N1 9562262 DHFYEBMMTWTUEL-UHFFFAOYSA-N 443.528 4.585 0 40 IJAB CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nnc1-c1cccs1 9725437 QNIZJPQHHCKBAH-HNNXBMFYSA-N 426.611 4.875 0 40 IJAB Cc1ccc(-c2n[nH]c(SCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)n2)cc1 9778432 LPYDNEZDZICHKX-HXUWFJFHSA-N 438.553 4.979 0 40 IJAB Cc1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1C 10156495 YHYHSSGYVGULGP-UHFFFAOYSA-N 436.566 4.748 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)COc2ccc(Cl)cc2)c1 10186556 SIFFJGFFYLZMQL-UHFFFAOYSA-N 437.858 4.504 0 40 IJAB O=C(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccc(Br)o1 10186663 FCNHEHQDHPEFRJ-UHFFFAOYSA-N 427.302 4.742 0 40 IJAB CCOc1cc2c(cc1NC(=O)COc1ccc(Br)cc1Cl)O[C@@H](C)C2 11233331 VXXVRVDCUZYLGV-NSHDSACASA-N 440.721 4.842 0 40 IJAB C[C@@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2 12862201 VKKMTCXARHFRGL-DNVCBOLYSA-N 433.533 4.707 0 40 IJAB C[C@@H](Sc1nnc2c(n1)[C@]1(C)CC[C@H]2C1(C)C)C(=O)c1ccc(N2CCCC2=O)cc1 13566615 XUSGQEOJMLTRJJ-VNAOBRGMSA-N 436.581 4.537 0 40 IJAB O=C1N(Cc2ccccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1 15826635 GJVGKWMUVJCCKE-UHFFFAOYSA-N 430.888 4.810 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 16147535 PTVGMEOUZLATSX-UHFFFAOYSA-N 444.656 4.931 0 40 IJAB COc1cc(CNC(=O)c2ccccc2Br)ccc1OCc1ccccc1 18105771 QAQUHQFGHLJDOG-UHFFFAOYSA-N 426.310 4.967 0 40 IJAB CO[C@H]1CCC[C@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccncc2)C1 19286992 ADMCXSDCBWUGQJ-GOTSBHOMSA-N 430.552 4.581 0 40 IJAB NC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CCc2ccccc2)CC1 19700244 CXGWOARKRDICLN-UHFFFAOYSA-N 426.560 4.623 0 40 IJAB CN(C)C(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)C2(c3ccccc3)CCCC2)C1 19701961 SPFGAFSBXZAMCI-GOSISDBHSA-N 447.604 4.826 0 40 IJAB COCCn1cc(CN2CC[C@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)c2ccccc21 19704362 DUUUCFAUCSHOPE-IBGZPJMESA-N 448.542 4.718 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(C)cc1 19818597 BZOGSPRLFYSGHD-ZEQRLZLVSA-N 439.515 4.660 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1 20368277 MPNBISBCFYXWNJ-HXUWFJFHSA-N 439.924 4.766 0 40 IJAB COc1cc(C(=O)Oc2ccc3c(Cc4ccccc4F)noc3c2)cc(OC)c1OC 20724230 HNXFFBMVFFNSER-UHFFFAOYSA-N 437.423 4.803 0 40 IJAB CCc1ccccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22303073 CNPGOVVXRJLZAU-XMMPIXPASA-N 448.588 4.638 0 40 IJAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OC(C)C 24034310 IUEPTCGIDOIHBG-RUZDIDTESA-N 446.503 4.978 0 40 IJAB COc1ccc(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1OCc1ccncc1 24749166 OOHURGLSKPQPAJ-RUZDIDTESA-N 448.519 4.568 0 40 IJAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cc3c(C)cc(C)c(C)c3[nH]2)cc1OCC 25438549 BQKTXHWCZYCYJE-UHFFFAOYSA-N 437.540 4.601 0 40 IJAB Nc1c(-c2ccccc2)c(CN2CCN(c3ccccc3)CC2)nn1-c1ccc(F)cc1 27579000 KXLRWXPCIMHXHY-UHFFFAOYSA-N 427.527 4.583 0 40 IJAB CC(C)(C)c1ccc(Cn2nccc2NC(=O)c2cccc(CN3CCCC3=O)c2)cc1 29766287 DFRFCIKZKQULFK-UHFFFAOYSA-N 430.552 4.604 0 40 IJAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 35105524 AEVCZSOFDYYJDL-NRFANRHFSA-N 436.581 4.709 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1 35429548 WUNDZOZLPIBBQG-KRWDZBQOSA-N 449.532 4.603 0 40 IJAB CC(C)(C)c1cc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccc(O)cc32)cc(C(C)(C)C)c1O 35622718 HMWYLJGLRBQWBV-LEWJYISDSA-N 436.552 4.862 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)c(C)c1 57488590 YMMBXLGRVLXVSC-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3F)n(CCC(C)C)c(=O)c2[nH]1 67238090 HTLKNECHMPOUPS-UHFFFAOYSA-N 436.940 4.602 0 40 IJAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3ccc(Br)cc3)n2)cc1 67257611 PFULUYQPOGPEPV-UHFFFAOYSA-N 444.354 4.954 0 40 IJAB Cc1cccc([C@@H]2CCCN2c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1 71970479 SSYDKSYSPSLQPE-INIZCTEOSA-N 434.849 4.950 0 40 IJAB Cc1csc(Sc2ccc(NC(=O)N3CCN(c4ccccc4O)CC3)cc2)n1 84271360 PNLNFLWTUKGQHR-UHFFFAOYSA-N 426.567 4.662 0 40 IJAB O=C1CS[C@H](c2ccc(Cl)cc2Cl)c2c(O)nn(C3CCSCC3)c2N1 96116767 ZRSDVGJTSQXKMW-OAHLLOKOSA-N 430.382 4.738 0 40 IJAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 97954818 KGRDTHKAUXVLSN-SDHSZQHLSA-N 442.515 4.917 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNCc2cccnc2N(C)C)CC1 100657942 LLCARWOLICPJRZ-HDICACEKSA-N 436.625 4.786 0 40 IJAB Cc1nc(C)c(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3ccncc3)CC2)o1 100738902 KYJGFMAIQKMIOZ-PUZFROQSSA-N 433.556 4.971 0 40 IJAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CCC[C@H]1C 102227676 QOFRJFYRVAOCNS-XFQAVAEZSA-N 427.928 4.669 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 219110320 AIJIGWCJWHIIJI-KKSFZXQISA-N 434.577 4.545 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccc(C)cc1C 219969919 GRTQZBQDJXQWMY-HSZRJFAPSA-N 428.598 4.500 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223096329 BUVJMXLJUQUZNI-SFHVURJKSA-N 447.044 4.948 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 223438520 XZAZRHQGCPYMGV-JOCHJYFZSA-N 442.575 4.852 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224406773 IIZRQCPXEMJRBM-JOCHJYFZSA-N 430.951 4.888 0 40 IJAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1 224427406 KYYKDGMVYNGEGU-DHIUTWEWSA-N 429.524 4.643 0 40 IJAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 224535892 GCBDNWZBKGNZKF-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 224693661 ZBNCGZXSCZFCND-IBGZPJMESA-N 448.538 4.834 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 224756416 KDAXWLNLHCBIJQ-GOSISDBHSA-N 434.577 4.738 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 225666149 AJZNCBWLMDHEOO-DENIHFKCSA-N 428.548 4.543 0 40 IJAB C[C@H](CCN1CCC[C@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1)c1ccccc1 248212654 DZKQVSMRZAQSIM-VIICAESSSA-N 428.580 4.854 0 40 IJAB CCOC(=O)C(=Cc1ccc(OCc2ccc(Cl)cc2)c(OCC)c1)C(=O)OCC 408727034 XTXZFLVWCREJSY-UHFFFAOYSA-N 432.900 4.827 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 409051760 BOCVZPKUEPBGFC-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1cc(C)c(CC(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)c(C)c1Br 1631154659 FVVLGQXBDNWGLS-UHFFFAOYSA-N 444.369 4.744 0 40 IJAB COC(=O)c1cccc(-c2cc(-c3cccs3)cc(-c3cccc(C(=O)OC)n3)n2)n1 632279 IZJYKCDNWNVAOB-UHFFFAOYSA-N 431.473 4.507 0 40 IJAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 674301 JTHZGKSHNRNWBZ-GXTWGEPZSA-N 442.800 4.859 0 40 IJAB COc1cccc2cc(-c3nnc(Nc4ccc(Br)cc4)s3)c(=O)oc12 856281 XIZHCOUMIBGPTM-UHFFFAOYSA-N 430.283 4.826 0 40 IJAB COc1ccc(C(=O)CN2C(=O)CN=C(c3ccccc3)c3c2sc2c3CCCC2)cc1 924563 RNSGUUTVHXZGDS-UHFFFAOYSA-N 444.556 4.702 0 40 IJAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3cc(Cl)ccc3OC)c2c1 952864 VLNYARUFFYXNAN-UHFFFAOYSA-N 428.872 4.994 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 982884 IZVOFYATKXUYAB-VWLOTQADSA-N 445.544 4.672 0 40 IJAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)c1 1353432 RFRPXXUNLXPTLI-UHFFFAOYSA-N 441.560 4.835 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccccc1)C(C)(C)C(=O)Nc1ccc2c(c1)OCO2 1416764 MLLIEUSJLIVCFO-UHFFFAOYSA-N 444.531 4.712 0 40 IJAB O=C(c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCc2ccccc2C1 1462331 NAIVDFYIMVKGMB-MHZLTWQESA-N 442.584 4.702 0 40 IJAB Cc1ccc(C(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)cc1C 1810921 PTRBZXXNCLVYPC-UHFFFAOYSA-N 441.483 4.602 0 40 IJAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc(C)cc1 1927970 HMPPZUCTHSDZFE-UHFFFAOYSA-N 425.506 4.926 0 40 IJAB COc1ccc(CNC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)cc1 3220155 GLGSNKDOCZDCFC-UHFFFAOYSA-N 448.544 4.548 0 40 IJAB Cc1ccc(-c2nnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc23)cc1 3264044 DMMGZUJMKZDQAE-UHFFFAOYSA-N 438.531 4.656 0 40 IJAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1 3448393 NKPLBHPSWFGFAI-UHFFFAOYSA-N 446.623 4.700 0 40 IJAB COc1ccc(CCNC(=O)Cc2csc(SCc3ccc(C)cc3)n2)cc1OC 8936374 AGVZUWOWOOLGFE-UHFFFAOYSA-N 442.606 4.662 0 40 IJAB Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 9190021 LCTYRJPKCCEEEG-IBGZPJMESA-N 432.955 4.678 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9465107 VVHZPIHRAZXPNR-SFHVURJKSA-N 441.988 4.866 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2CCS(=O)(=O)c2cc(Cl)ccc2Cl)c1 9727048 NIDNIKGCAYAXQH-GOSISDBHSA-N 444.380 4.621 0 40 IJAB CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O 9751566 NIMGCCMVWWMBQU-UHFFFAOYSA-N 427.913 4.937 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9780528 ZSVOXHGYAXKLNC-HNNXBMFYSA-N 429.549 4.831 0 40 IJAB Cc1ccccc1NC(=O)CNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 9892740 JMLJRHOOERQBBI-UHFFFAOYSA-N 425.496 4.718 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cc(Cl)c(OC)c(OC)c3)CC2)cc1 9984069 GCFIULBOLWPEED-RUDMXATFSA-N 443.927 4.501 0 40 IJAB CCOc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1O 10032539 PCMWTHBPVDGOEA-BQYQJAHWSA-N 447.354 4.901 0 40 IJAB CN(C(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 10286141 OHRYUQOISCYEDI-UHFFFAOYSA-N 428.941 4.583 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12196542 AZZMOGNOGIIWKV-WIOPSUGQSA-N 444.487 4.733 0 40 IJAB COc1ccccc1CNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 12633832 JKSWPUCMAADAIV-UHFFFAOYSA-N 440.609 4.946 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc(O)c3cnn(-c4ccccc4)c3n2)c(C)c1 12772361 LETOJIGULPNSIO-MRXNPFEDSA-N 433.537 4.566 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 12998943 AGEUDPKPFQRHAH-RBUKOAKNSA-N 446.547 4.587 0 40 IJAB CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13008891 FVWQLDMMQRNFMY-UHFFFAOYSA-N 436.585 4.868 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1c(F)cccc1F)CC2 13056061 PEFSEMWRUCDTOP-QHCPKHFHSA-N 444.503 4.630 0 40 IJAB CC(C)n1ncc2cc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)cnc21 13117656 HPDIGXRPMDAPKQ-QFIPXVFZSA-N 426.476 4.719 0 40 IJAB O=C(c1cccs1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1 13502656 NQUZFPIJZJQOCV-UHFFFAOYSA-N 441.603 4.829 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccco3)c2NC(=O)C(C)(C)C)cc1 13727358 GUPFRSNTFOJTRE-UHFFFAOYSA-N 428.554 4.872 0 40 IJAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)c12 14900858 BHNZKNHKPAPYLK-UHFFFAOYSA-N 449.898 4.569 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 15591113 JXLSYVSCHRVGAL-UHFFFAOYSA-N 431.316 4.559 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 16491420 NVRKAANSGSWCBT-UHFFFAOYSA-N 441.380 4.956 0 40 IJAB C[C@@H](NC(=O)c1ccccc1F)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 16891130 ZMUYOBKNTITZLC-HXOBKFHXSA-N 441.547 4.708 0 40 IJAB Cc1cccc2c(-c3ccncc3)c([C@@H]3CCCN(C(=O)CCCN4CCCC4=O)C3)[nH]c12 19236519 FMWIHRNSGHEXEB-OAQYLSRUSA-N 444.579 4.647 0 40 IJAB CCc1cc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)on1 19522733 NBSZKWQDENFOLJ-LBPRGKRZSA-N 436.459 4.794 0 40 IJAB CN(C)c1nc2ccccc2cc1CN1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1 19713183 MYALTACRNSNXLN-FTJBHMTQSA-N 442.607 4.847 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)c(Cl)c2)cc1 20050707 LBJHKJFLECNWIX-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB CN(C(=O)Cn1cnc2c(-c3ccc(Cl)cc3)csc2c1=O)c1ccc(F)cc1 23126779 ZXQSAQVPRNUYCU-UHFFFAOYSA-N 427.888 4.581 0 40 IJAB O=C(Nc1ccc(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)s1)C1CC1 23455526 QCOWOYRSPCOFLO-UHFFFAOYSA-N 440.546 4.776 0 40 IJAB Cc1nc(C2CC2)nc2sc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)c(C)c12 26072828 CBGWMXUPGXKEGT-OAHLLOKOSA-N 432.553 4.599 0 40 IJAB Cc1nc(COc2cccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c2)cs1 29796953 NYFPVZBINIEJKJ-NRFANRHFSA-N 436.533 4.779 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)/C=C/c1ccc2c(c1)OCO2 32524933 VALBRNXHAMTONP-PKNBQFBNSA-N 437.927 4.602 0 40 IJAB Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 33412893 VTFPRVUPCJXOFP-UHFFFAOYSA-N 448.588 4.689 0 40 IJAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35897967 GWUDJFDDNGZWMP-BODMPHMZSA-N 443.496 4.581 0 40 IJAB COc1cc(OC)cc(-c2nc3c(Br)c(N)c(Br)cc3o2)c1 57326886 KFOLWONVYOGXJP-UHFFFAOYSA-N 428.080 4.619 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)CCN(C)c1cccc(C)c1 72370334 DIOKCINBUBEPAJ-FQEVSTJZSA-N 449.620 4.629 0 40 IJAB COc1cccc(CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 95749131 RPVNNQLYFQJIOS-XMMPIXPASA-N 431.488 4.620 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)NCC(C)C)c2ccccc2O3)cc1 96053521 RQJAPPBEIGJIHE-QFIPXVFZSA-N 436.596 4.758 0 40 IJAB Cc1ccc(C(=O)[C@@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100394752 YUGKDERICMXFTB-DJSHNRDVSA-N 435.907 4.610 0 40 IJAB CC(C)Oc1ccc(CN[C@H](c2cc(O)n3nc(-c4ccccn4)cc3n2)C(C)C)cc1 100744463 WFGLONACUPIZEB-VWLOTQADSA-N 431.540 4.771 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2 101323045 RGHGTNXRQMDKPK-GOTSBHOMSA-N 445.584 4.814 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccccc1 102344643 UJVSYIOZERQANX-CAMMJAKZSA-N 439.533 4.752 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 118913226 QOLRLLFJMZLYQJ-AOHUWMDTSA-N 430.629 4.973 0 40 IJAB in-vitro Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220255813 RKCBYCDQBKDATN-LSDHHAIUSA-N 443.396 4.642 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220572190 RQCXYAUFQMNYSX-SFHVURJKSA-N 429.369 4.794 0 40 IJAB Cc1ccccc1CN(C(=O)CCSCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C 222702183 CCUZAVSJSJBKQT-FQEVSTJZSA-N 426.626 4.950 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)cc1 223244706 VSTABODNYVJOBC-ROUUACIJSA-N 445.401 4.632 0 40 IJAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc(OC)c(C)c1 223790472 BOKCSPQNOOQRRH-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 223798806 JGVFVWWWWBWNIN-OAQYLSRUSA-N 430.614 4.831 0 40 IJAB CCCCOCc1cc(C(=O)Nc2ccc(I)cc2)ccc1OC 224436817 KXJLODXCFZLLHH-UHFFFAOYSA-N 439.293 4.869 0 40 IJAB COc1ccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)cc1 224696256 BDZCDCUVOKGNIU-UHFFFAOYSA-N 446.613 4.606 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 224910981 NAVUMJFJVKJMCL-HSZRJFAPSA-N 442.625 4.508 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1C 225149929 RGUIGNFPGGJVNE-PKTZIBPZSA-N 433.581 4.861 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 225382049 HYXPYFNNPACEHT-SJORKVTESA-N 449.016 4.773 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 225642348 BRUOJRDDSHSQLT-XMMPIXPASA-N 434.967 4.577 0 40 IJAB Cc1c(C)n(C[C@H](O)CN(C)Cc2ccc(OCc3ccccn3)cc2)c2ccccc12 257271463 MYKZTZCKZNUCFH-XMMPIXPASA-N 429.564 4.725 0 40 IJAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1 257337709 YUBSBNXCFRVEFA-JOCHJYFZSA-N 439.519 4.534 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]21 408666910 AHBHIVFSWCUDTF-SOHDHNSJSA-N 440.421 4.659 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)n(-c3cc(C)ccc3C)n2)c1 408697271 IIWBNUAASFCPQF-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 408774354 ZOTDGSVDCKNMGF-HXUWFJFHSA-N 448.588 4.769 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 408926477 UCHWCWKJPPIFIW-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1cc(OC)c(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1Br 409008452 YVVDLSSHKFFCKX-WQRHYEAKSA-N 448.338 4.745 0 40 IJAB CCOc1cc(Br)c(C[C@H]2SC(=O)N(CC(C)C)C2=O)cc1OCC 409139845 FVBKCDZFIOAWSB-MRXNPFEDSA-N 430.364 4.509 0 40 IJAB Cc1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c1C 409243961 ZRYFEJPKHGLXBB-FYJGNVAPSA-N 449.507 4.908 0 40 IJAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(CCCc1ccccc1)CC2 643563612 GGAOHOGGLQWFFA-UHFFFAOYSA-N 434.624 4.965 0 40 IJAB CNC(=O)c1cccc(CNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1 1561171854 FHBVZSDTKRLXKE-UHFFFAOYSA-N 430.614 4.895 0 40 IJAB O=C(CN1c2ccccc2Sc2ccccc21)NCC(=O)OCc1ccc(Cl)cc1 1632628112 AUVWRIRQTOCUSQ-UHFFFAOYSA-N 438.936 4.802 0 40 IJAB COc1ccc([C@H]2S/C(=C\c3ccccc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 1633745 ORVYVHFVRCCFLN-GJISQHIDSA-N 430.529 4.584 0 40 IJAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 2065670 LTQDLLFRDOIOKB-OAHLLOKOSA-N 431.330 4.538 0 40 IJAB COc1ccc(C(NC(=O)c2ccccc2Cl)c2ccc(OC)c(OC)c2)cc1OC 2291089 QLLCNWWFDSIULV-UHFFFAOYSA-N 441.911 4.894 0 40 IJAB O=c1c(S(=O)(=O)c2ccc(F)cc2)cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12 2692030 OCZHVELJXKDJBJ-UHFFFAOYSA-N 445.874 4.814 0 40 IJAB Cc1sc2ncnc(Sc3ccc(S(=O)(=O)N(C(C)C)C(C)C)cn3)c2c1C 3439437 DVVAIEMELPSNRW-UHFFFAOYSA-N 436.628 4.662 0 40 IJAB COc1ccccc1OCCC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1 3503892 OJUUAADQLXAOJC-UHFFFAOYSA-N 437.517 4.797 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1 4313129 IIZSWUVOWLYMPQ-UHFFFAOYSA-N 448.589 4.655 0 40 IJAB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 6232816 BHBACSUYJATBQB-LMGFAJPXSA-N 443.886 4.609 0 40 IJAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 8832573 VSNOVMYDLAJTHR-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)cc3C)cs2)cc1 8851562 HWMDMGPAKBMIMF-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc([C@H](C)Oc3ccccc3F)o2)c1 9050421 XZVHXUYGFYQDID-UONOGXRCSA-N 429.473 4.671 0 40 IJAB O=C(N/C(=C/c1cccs1)C(=O)N1CCCCCC1)c1cccc(Br)c1 9075786 ZQOLDRKIEMVHIS-NBVRZTHBSA-N 433.371 4.684 0 40 IJAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 9210485 KFTIHAPYYMWVRP-QHCPKHFHSA-N 436.471 4.715 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 9227701 QIBDLUHHLPUUJM-JOCHJYFZSA-N 436.577 4.750 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Nc1ccccc1F 9282900 XKYRHCLXYQNPGQ-UHFFFAOYSA-N 449.891 4.933 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1cccc(NC(=O)c3cccs3)c1)O[C@H](C)C2 9497685 JIRCNJHTDWGUKU-OAHLLOKOSA-N 436.533 4.653 0 40 IJAB O=C(CSc1ncnc2sccc12)N1N=C(c2cccs2)C[C@H]1c1ccco1 9500732 JHNKJIATOJIWSR-AWEZNQCLSA-N 426.548 4.816 0 40 IJAB CCc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 9730610 UQGWBEHXEGSFQR-GOSISDBHSA-N 438.549 4.835 0 40 IJAB CCOc1ccc(Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2S(=O)(=O)CC)cc1 9824767 LTXILHSRKNBVFW-UHFFFAOYSA-N 444.578 4.806 0 40 IJAB Brc1ccc(CNc2n[nH]c(NCc3ccc(Br)cc3)n2)cc1 9847122 UCCABIOHTZUHFS-UHFFFAOYSA-N 437.139 4.554 0 40 IJAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCC2)cc1 9933938 IXUSNUHUHGZQER-QFIPXVFZSA-N 435.524 4.502 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2ccccc2Cl)NC(=S)N1c1ccccc1 10352980 AGYVAKKJIHQETM-FQEVSTJZSA-N 438.940 4.985 0 40 IJAB Cc1nn2c(ncc3c(=O)n(-c4ccccc4)ccc32)c1-c1ccc(Br)cc1 12390395 MCUHHKRROIOKRJ-UHFFFAOYSA-N 431.293 4.771 0 40 IJAB COc1ccc(CCN(C)Cn2nc(Nc3ccccc3C)sc2=S)cc1OC 12513926 ZPYNDFWAJREQTJ-UHFFFAOYSA-N 430.599 4.875 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 12530419 HUUSOAARBLJAOJ-SFHVURJKSA-N 440.487 4.621 0 40 IJAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc3ncccc23)c1 12599482 INUZYVJMXWTFKV-KRWDZBQOSA-N 443.528 4.627 0 40 IJAB CCOc1ccc(CCNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)cc1OCC 12876883 GHBBKKLRRJQLBH-UHFFFAOYSA-N 435.568 4.627 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12939547 FMSYLEKJGVAOSS-UHFFFAOYSA-N 444.304 4.667 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1nc(-c2ccncc2)no1 12939763 ZWNBCMLIILPDQZ-INIZCTEOSA-N 441.520 4.687 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)c2ccco2)cc1 13026485 PRAHQXFIVFUVGU-VWLOTQADSA-N 446.547 4.773 0 40 IJAB COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cc(C)ccc1C)CC[C@@H](C)C3 13115869 XSXPCAHBBMDPIO-UKRRQHHQSA-N 442.606 4.842 0 40 IJAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 13141172 ORYRAMZTHNTFCP-QFIPXVFZSA-N 442.302 4.552 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712048 YPXGOOBGESNAES-INIZCTEOSA-N 434.867 4.542 0 40 IJAB CC(=O)Nc1cccc(C(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)c1 14228115 SJMMUPRATAJGKP-UHFFFAOYSA-N 427.298 4.940 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2Cl)CC1 14273421 GGUXBJZSZTYCJQ-UHFFFAOYSA-N 443.975 4.540 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)c2ccc(N(C)C)cc2)c1C 14405593 FQOYEUYSGJRYHI-UHFFFAOYSA-N 433.556 4.871 0 40 IJAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCc1coc(-c2ccccc2)n1 15279747 SKZBFEDITFRNLD-UHFFFAOYSA-N 426.472 4.971 0 40 IJAB CC(C)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)c2ccccc2n1 15812186 QIYPYENYRVZMFI-UHFFFAOYSA-N 425.554 4.639 0 40 IJAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(C(C)C)C(C)C)CC2=O)cc1 15922066 BEYHYVLAPLVQKC-HXUWFJFHSA-N 432.568 4.511 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 17095829 SGRPWYOGEHHVGK-UHFFFAOYSA-N 428.488 4.802 0 40 IJAB Cc1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)cs2)c2c(C)nn(C)c2n1 17096425 BBMPTHDRLZVBFH-UHFFFAOYSA-N 429.452 4.562 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(=O)N(C)C)CCN(Cc3cccc(C)n3)C2)cc1 19236137 BMZDFGJCSUYEIR-MUUNZHRXSA-N 443.591 4.589 0 40 IJAB Cc1nc2c(c(N(Cc3ccccc3)Cc3ccccn3)n1)CCN(Cc1ccccc1)C2 19286163 OMABULXEHWRQSB-UHFFFAOYSA-N 435.575 4.945 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)n3ccsc23)C1 19294203 XWTZTMQSXWHDHE-CRAIPNDOSA-N 428.533 4.554 0 40 IJAB O=C1CC[C@]2(CCCN(C(=O)c3cc4cc(Cl)ccc4o3)[C@@H]2c2ccc(F)cc2)N1 19336246 MVGBXGIFAMGNGL-GGAORHGYSA-N 426.875 4.851 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2ccc(N(C)C)cc2)n1 19525582 PBEMGJWEJGWHTO-QHCPKHFHSA-N 429.568 4.925 0 40 IJAB CN(CC(=O)N1CCC[C@@H]1c1ccc(Cc2ccc(F)cc2)cn1)Cc1ccccc1F 19688486 KEDAOYBKWBCSEM-RUZDIDTESA-N 435.518 4.746 0 40 IJAB Cc1nc([C@@H]2CCCN2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 19696170 KAHPXQVGJOTMIA-QHCPKHFHSA-N 448.517 4.880 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4F)cc3n2)cc1 20611055 PCPIMIRZEBIQRW-UHFFFAOYSA-N 447.514 4.732 0 40 IJAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1cc(=O)c2ccccc2o1 21226813 KQEWYQGRHYSYNP-RUZDIDTESA-N 432.403 4.897 0 40 IJAB CCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4S(=O)(=O)CC)cs2)cc1OC 21908548 QIRPJODFKBEZPO-UHFFFAOYSA-N 444.578 4.597 0 40 IJAB Cc1cc(C)c(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 22381459 RALQBHHNXRUULM-UHFFFAOYSA-N 438.549 4.809 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCCn1cnc2ccccc2c1=O 24691818 GTLAZSOMHMWEIN-UHFFFAOYSA-N 433.430 4.623 0 40 IJAB Cc1ccc(S(=O)(=O)C2(C(=O)Nc3nnc(C4CCCCC4)s3)CCCC2)cc1C 29056390 ILFCDDFUXORQHC-UHFFFAOYSA-N 447.626 4.928 0 40 IJAB CCCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1 31263006 LULBCSJCEPFOSZ-UHFFFAOYSA-N 425.348 4.552 0 40 IJAB COc1nn(C)c2nc(C)c(CCC(=O)N(Cc3c(F)cccc3Cl)C3CC3)c(C)c12 32818061 FCXDVZLSEAFNSV-UHFFFAOYSA-N 444.938 4.510 0 40 IJAB Cc1c(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cnn1-c1ccccc1F 32906993 IQQGEUIMPHQQLO-UHFFFAOYSA-N 428.439 4.898 0 40 IJAB O=c1c2ccccc2n2c(SCc3cccc(F)c3)nnc2n1CCc1ccccc1 33256481 LGYYTZQHCRYAAL-UHFFFAOYSA-N 430.508 4.718 0 40 IJAB CCOc1ccc(-c2ccc(OC(=O)c3ccc(OC)c(Br)c3)nn2)cc1 33941642 QGOCTNUNSNVUQI-UHFFFAOYSA-N 429.270 4.533 0 40 IJAB O=C(N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 40566535 ZNQAUDMHOJUTJL-XMMPIXPASA-N 444.462 4.841 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCc1ccc(F)c(Cl)c1 57487330 HPSMCCYVEUTAHX-UHFFFAOYSA-N 445.281 4.967 0 40 IJAB O=C(NCCc1ccc(F)cc1)[C@@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 72272634 PHDKLXGWICJSIX-AOYPEHQESA-N 430.523 4.665 0 40 IJAB CN(CCc1ccccc1)C(=O)c1cccc(-c2ccc(C[C@H]3CCCNC3=O)cc2)c1 72356297 GMFLIPBXDFQLCO-RUZDIDTESA-N 426.560 4.737 0 40 IJAB O=C(c1ccccc1S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1CCCCCC1 100912582 JPHCPOJYHPGKQD-FQEVSTJZSA-N 442.968 4.780 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c(C)[nH]c4ccccc34)C2=O)cc1 102740916 IMAMIZIOEHBMBJ-CCDWMCETSA-N 437.499 4.836 0 40 IJAB COc1c(Br)cc(C(=O)Nc2ccc(O)cc2)cc1OCc1ccccc1 108972746 LKCSDNZPHDJEHB-UHFFFAOYSA-N 428.282 4.995 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)/C(=C/c1ccco1)c1ccccc1 215823329 BIZQGGSTLZDFFW-XQNSMLJCSA-N 445.500 4.655 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1C 219523498 DAPNTQSIBGKCAI-OAHLLOKOSA-N 444.329 4.542 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)c(C)c1 220008001 NPYGGCSXTOTDET-HSZRJFAPSA-N 428.598 4.749 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 222501859 JKNNSVNNKRYDCV-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223152921 JYHDPCSVDVLULY-NRFANRHFSA-N 433.017 4.743 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1C 223432972 FXSPYHHQKOVXGU-SFHVURJKSA-N 449.016 4.931 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 223808810 JIQYFTWPSZLGNN-FQEVSTJZSA-N 434.939 4.582 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223976553 JEMRYUVJARIRPH-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225497186 ZJRUNJOCRHFYQD-RUZDIDTESA-N 446.616 4.614 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225570142 DNZRGUVBRLXHGW-INIZCTEOSA-N 436.980 4.654 0 40 IJAB Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)NC(c1ccccc1)c1ccccc1 225583226 BYJPFOGOTDBTSH-UHFFFAOYSA-N 425.536 4.515 0 40 IJAB O=C(c1ccc(-n2cccn2)nc1)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1 257286675 PMNIHTPQTWPHGP-IBGZPJMESA-N 443.482 4.614 0 40 IJAB C[C@@H](O)CC(C)(C)NC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 257298584 RMJGUHMCXSUXEL-QGZVFWFLSA-N 431.523 4.637 0 40 IJAB O=C(COc1ccccc1F)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257305338 SPMZKIHDNHLVBH-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)C2)cc1 260899503 LLQXECAPNGBTIR-FPOVZHCZSA-N 442.625 4.571 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 408669145 WTEWJRSIENYTOA-UHFFFAOYSA-N 436.430 4.613 0 40 IJAB CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=C2/SC(=O)NC2=O)c1Cl 408809746 IUFWWNZRIBEGCB-YRNVUSSQSA-N 427.265 4.831 0 40 IJAB COc1c(Cl)cc(Br)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O 409082109 PFXWQCYTIGBSNS-ZSOIEALJSA-N 429.767 4.501 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 409147092 UUNBRCZJFSCGFH-UHFFFAOYSA-N 429.369 4.523 0 40 IJAB O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409174404 SDMPZXBIKFRIIB-DEDYPNTBSA-N 448.862 4.715 0 40 IJAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)c(C)c1 409372506 DUHFAQCRWGDPIA-RGVLZGJSSA-N 433.533 4.779 0 40 IJAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 409378248 NXMPTVAJKYMNET-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB Cc1c(C(=O)N(C)C)sc(NC(=O)c2ccc(Cl)cc2Cl)c1C(=O)OC(C)C 668481 CHEIEPFHHASFFD-UHFFFAOYSA-N 443.352 4.883 0 40 IJAB Cc1ccc(N2C(=S)N[C@@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccccc2)cc1 671548 ZRKIUVRDSGIHCK-RQTOMXEWSA-N 429.545 4.794 0 40 IJAB O=C(Nc1nnc(-c2ccccc2Br)s1)c1ccc(Br)cc1 918755 MMGZFNLKUOQXQH-UHFFFAOYSA-N 439.132 4.982 0 40 IJAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)N5c6ccccc6C[C@@H]5C)nnc4c23)C1 929635 JXDBIAPTUGWNNI-KBPBESRZSA-N 449.605 4.534 0 40 IJAB O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1cccc(C(=O)O)c1 1332803 DGPYUFPAMRRQHX-UHFFFAOYSA-N 439.562 4.877 0 40 IJAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl 2626711 TUMBSLFFTOTRLT-UHFFFAOYSA-N 425.131 4.955 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(O)cc2)cc1 2704510 CYHQQADSLFGEQF-JOCHJYFZSA-N 447.874 4.906 0 40 IJAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3260003 VTUIRRCGKDBADE-UHFFFAOYSA-N 444.874 4.915 0 40 IJAB Cc1cc(Br)c(NC(=O)CN2c3ccccc3C[C@@H]2C)c(Br)c1 3385544 KSVPMPWRVQTAMX-LBPRGKRZSA-N 438.163 4.910 0 40 IJAB COc1cc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc(OC)c1OC 3423550 MFZNSAMBYDHGMQ-UHFFFAOYSA-N 446.507 4.957 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)c1 3566592 RHMKIEIVMWKNNC-UHFFFAOYSA-N 425.506 4.729 0 40 IJAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(=O)sc3c2)c(C)c1 3653758 VGVDMFQHNGRFGS-UHFFFAOYSA-N 439.514 4.507 0 40 IJAB Cc1ccc(NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1C 8434785 SETSYEAATDYINU-NRFANRHFSA-N 440.540 4.659 0 40 IJAB C[C@@H](O)c1cccc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1 8444426 JFAOHFRJMNEERR-ZNZDAUKMSA-N 430.430 4.849 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 8642031 JPXOOLINCQRIQZ-UHFFFAOYSA-N 427.595 4.728 0 40 IJAB O=C(N[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1)c1ccccc1Cl 8685397 RUWWJUPJFHLVBO-DEOSSOPVSA-N 447.966 4.550 0 40 IJAB COc1ccc(CCNC(=O)Cc2csc(SCc3ccc(Cl)cc3)n2)cc1 8854355 QSWSHHNZBXBVPY-UHFFFAOYSA-N 432.998 4.999 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@@H](C)c3ccccc3Cl)n2)cc1OC 8937147 UNJWUJQDYMCFOJ-ZDUSSCGKSA-N 431.945 4.770 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)Nc1ccc(OCc2ccccc2)cc1 9056806 PEDFEPPSLRWHSD-UHFFFAOYSA-N 434.496 4.716 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NCc1ccc(-c2ccc(Cl)cc2)o1 9217010 PKPOLYDOQAALKZ-UHFFFAOYSA-N 435.911 4.633 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccccc2OC)cc1 9360463 UHIGVWZZSKRJEE-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB CCCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12 9395562 GUDBQIOYRVSWCH-UHFFFAOYSA-N 433.562 4.870 0 40 IJAB Cc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)c3c2NC(=O)C[C@@H]3c2ccc(O)cc2)n1 9410323 NXVKZNJSNBKFSJ-LJQANCHMSA-N 445.910 4.779 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(C(F)(F)F)c1 9510441 SWEHJGITPNCREZ-UHFFFAOYSA-N 438.446 4.592 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCCC2)cc1C 11765259 BOGFCPYSAWXZMX-NRFANRHFSA-N 446.016 4.739 0 40 IJAB COc1ccc(C)cc1NC(=O)N1CCN(c2cc(Oc3ccc(C)cc3)nc(C)n2)CC1 12224313 TWVQABVSLKTBCV-UHFFFAOYSA-N 447.539 4.557 0 40 IJAB C[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)NC1CCCC1 12529684 TXESCXLZZZOBKC-TUQDCPSNSA-N 435.549 4.605 0 40 IJAB COc1ccc(-c2ccc(CCC(=O)NC[C@@H](c3ccccc3OC)N3CCCC3)o2)cc1 12817220 GTDVPXCDRYZAPI-DEOSSOPVSA-N 448.563 4.850 0 40 IJAB O=C(CCCSc1nc2c3ccccc3ncn2n1)Nc1ccc(Br)cc1 12863340 WKUFPMGCAILXLY-UHFFFAOYSA-N 442.342 4.551 0 40 IJAB COc1ccc(CN(CC(=O)NCCc2ccc(F)cc2)[C@H](C)Cc2cccs2)cc1 13001914 HHFKKUPWLWYWCV-LJQANCHMSA-N 440.584 4.688 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)on2)cc1 13109953 XJMIDTVOBMQRAG-UHFFFAOYSA-N 431.521 4.839 0 40 IJAB O=C(Nc1cccc(Cl)c1)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 13556535 VECWBFFJLFOIBP-UHFFFAOYSA-N 428.879 4.603 0 40 IJAB COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 13598579 BDLOFNBNMNAGLG-VJBWXMMDSA-N 448.906 4.708 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716637 YMZUBZZSHBFPNO-SFHVURJKSA-N 428.476 4.506 0 40 IJAB O=C(NCCSC1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14153384 UMTRIRIVGMVXAM-HSZRJFAPSA-N 444.622 4.850 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)cc1 15865425 RIUNQTPWNVDLLP-UHFFFAOYSA-N 445.544 4.621 0 40 IJAB CC(C)(C)C(=O)N[C@@H](C[C@H]1CCCCN1Cc1ccc2c(c1)OCCO2)c1ccccn1 19081732 WKRLUOBMVGYSDK-IRLDBZIGSA-N 437.584 4.501 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCN2C(=O)COc2ccc(C)cc2OC)n1 19525630 NEMKIOQOTGRIPF-NRFANRHFSA-N 446.551 4.551 0 40 IJAB COc1ccc(CN2CCC([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)cc1 19554963 HEJFRYUPGKFNHO-RUZDIDTESA-N 433.527 4.613 0 40 IJAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc21 19820288 IAFMUYOAAWAUKU-UHFFFAOYSA-N 427.913 4.851 0 40 IJAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1N1CCN(c2ccc(C)cc2C)CC1 20191266 GQQFNMSLNYDFGL-UHFFFAOYSA-N 426.568 4.606 0 40 IJAB Fc1ccc(COc2cccc(CNCCCSc3nnnn3-c3ccccc3)c2)cc1 22108925 TWEYAMRQRYTSGA-UHFFFAOYSA-N 449.555 4.652 0 40 IJAB C[C@@H](OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 25499724 QPCJYJXYVSYJBT-IIBYNOLFSA-N 442.909 4.620 0 40 IJAB CSCc1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)o1 29917790 MVWHFLNFGJINHD-MRXNPFEDSA-N 429.592 4.905 0 40 IJAB C[S@](=O)Cc1cccc(C(=O)/N=c2/sccn2Cc2ccc(Cl)cc2Cl)c1 31086824 VNGJAPKXPVWBBB-OLCXKCHLSA-N 439.389 4.524 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cccc2ccccc12 32126766 FOFKYDHEKMJLBI-UHFFFAOYSA-N 445.500 4.821 0 40 IJAB CN(C)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(Cl)cc1 32622663 ORRJLGJTTHRWLX-SFHVURJKSA-N 448.748 4.790 0 40 IJAB CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccccc1C 35684000 XNVRTYLHENLZDL-DEOSSOPVSA-N 447.560 4.884 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4)cc3F)sc2c1 40128196 IZNLSOLKKIJDGL-UHFFFAOYSA-N 426.494 4.758 0 40 IJAB Cn1ccnc1[C@H](NC(=O)CCC(=O)c1ccc2c(c1)-c1ccccc1C2)c1ccccc1 58111918 BEMQKIWAPYYCQR-HHHXNRCGSA-N 435.527 4.860 0 40 IJAB CC(C)Sc1ccccc1C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 59363088 TVUVRQVIMWHJBG-UHFFFAOYSA-N 425.550 4.693 0 40 IJAB CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@H](c1ccc(F)c(Cl)c1)N2 65298624 LHWUDZUQOONMAK-LJQANCHMSA-N 445.922 4.657 0 40 IJAB biogenic CC(C)Cc1noc(CN2CCC3(CC2)C[C@@H]3c2nc(-c3cccc(Cl)c3)no2)n1 69815116 RRMFOIYVMHAEHE-QGZVFWFLSA-N 427.936 4.741 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cnc2ccc(Br)cn2c1=O 71824168 KZBIVKCXPRWEMD-UHFFFAOYSA-N 428.330 4.956 0 40 IJAB COc1ccccc1OCC(=O)N1CCc2nc(-c3cccc(C(F)(F)F)c3)sc2C1 72391994 PGCHKGXLXVLNRX-UHFFFAOYSA-N 448.466 4.801 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 89858354 GVXCRWBFTJNZAN-JOCHJYFZSA-N 440.952 4.948 0 40 IJAB COc1ccc(CN(C(=O)c2cnc3c(c2)c(C)nn3C)[C@H]2CCCC[C@H]2C)cc1OC 95459181 HCSGYRYURNIQQS-IERDGZPVSA-N 436.556 4.515 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2C(=O)N(Cc3ccccc3)[C@]3(C)C[C@@H]2c2ccccc2O3)cc1 100835442 JKISLDIHZYPIGE-GYZWWNDVSA-N 426.516 4.875 0 40 IJAB COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 108947150 LDDYTDZNBVNWAB-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c(C)c1 216343685 LXWKKSASXHQUAE-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB CCc1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699627 ZFBOOKRTQVUCGO-SFHVURJKSA-N 429.369 4.739 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1cccnc1 223335714 AKBQIIBJELLRLX-PKTZIBPZSA-N 429.549 4.650 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223436400 CLPCVCIYMVUEPR-LJQANCHMSA-N 434.939 4.580 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3Cl)ccc2C)cc1 224057406 DJZIXSDOWKCVKL-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 224373361 UZENOTKHEVSQJZ-OAHLLOKOSA-N 440.546 4.687 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224386763 RGBCZOFKRDQCEB-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)c1 224542040 PGJHQLZOJOIECQ-DNQXCXABSA-N 442.544 4.764 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)c1 224705903 JXDWMQGOFNKRPJ-SFHVURJKSA-N 445.401 4.550 0 40 IJAB CCOc1ccc(-c2cnc(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1 224863182 SWOPESIUOKROCZ-UHFFFAOYSA-N 433.552 4.639 0 40 IJAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(C(N)=O)cc3)o2)cc1 224920463 KDDCMOHEGCYHAF-UHFFFAOYSA-N 427.460 4.759 0 40 IJAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1 225517536 AWKWSFXISFCTBG-ZEQRLZLVSA-N 445.592 4.609 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 225688673 MZZFLERUHXHDNZ-LJQANCHMSA-N 436.527 4.547 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1NC(=O)c1ccccc1 408603740 GYEYWBQRNLGQMO-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408668594 VEZXVAXVBLKZRP-UHFFFAOYSA-N 434.492 4.529 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2F)C2CCCCC2)c(C)c1 409367047 BPTYCFZAOKETRP-UHFFFAOYSA-N 432.561 4.713 0 40 IJAB Cc1c(C)n(C[C@H](O)CN(C)Cc2cccc(OCCN3CCCCC3)c2)c2ccccc12 585272017 IOQUEQCJFPUDBH-RUZDIDTESA-N 449.639 4.616 0 40 IJAB COc1cc([C@@H](C)NC(=O)NC[C@@H](O)c2ccc(C(F)(F)F)cc2)cc2ccccc12 1256125119 PXHVKDVHQYMHAG-JLTOFOAXSA-N 432.442 4.961 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 1374106 LQTVBMKBCRJYBJ-QFIPXVFZSA-N 436.604 4.864 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)NC2CCCC2)c1C 1439763 LJZXCOAECPWQRY-UHFFFAOYSA-N 434.945 4.811 0 40 IJAB CC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 1785013 UYJYFVLOMMNLMR-KRWDZBQOSA-N 439.581 4.618 0 40 IJAB CC(C)CCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 2370261 UHTHIKKBSFBNJX-UHFFFAOYSA-N 428.945 4.699 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1c(F)cccc1F 2632198 NDFSHMJMKPKSMO-UHFFFAOYSA-N 441.434 4.534 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2)cc1 3434574 NMUQDYDFMJIYII-UHFFFAOYSA-N 429.473 4.669 0 40 IJAB CCOC(=O)c1cc2c(s1)Sc1[nH]c(C(=O)OCC)c(N)c1[C@H]2c1ccccc1 3852161 PHZALIWEJMYMMQ-AWEZNQCLSA-N 428.535 4.657 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)c(C)c3)n2)c(OC)c1 8612750 GYVMJQMQQAWXIC-UHFFFAOYSA-N 437.525 4.552 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1)c1ccccc1 8810030 CUSJOIMQOFIAQJ-CQSZACIVSA-N 432.904 4.771 0 40 IJAB COC(=O)c1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1 8916726 GWROEKVCNDFEJD-UHFFFAOYSA-N 431.876 4.600 0 40 IJAB COC[C@@H](C)n1c(S[C@H](C)c2nnc(-c3cccc(C)c3)o2)nc2ccccc2c1=O 8942043 VMNAQYUTTAMDON-HZPDHXFCSA-N 436.537 4.816 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C)cc(C)c3o2)c1 9064904 JXVZPMDLFPTFKO-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)c3ccc(F)cc3)C3CCCCC3)n2)cc1OC 9095300 CZECUDYCPXHHTK-UHFFFAOYSA-N 439.487 4.868 0 40 IJAB Cc1cc(NC(=O)CN(c2cccc3ccccc23)S(=O)(=O)c2ccc(C)c(C)c2)no1 9317981 CEUDHLFCIYRNDX-UHFFFAOYSA-N 449.532 4.587 0 40 IJAB Cc1ccc(Oc2ccc(NC(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)cc2)cc1 9501903 UZNSFKDYLABMHI-UHFFFAOYSA-N 449.595 4.840 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2CC(C)C)cc1 9634959 AUELCHGOUBQDFZ-UHFFFAOYSA-N 440.569 4.732 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)cc2NC1=O 9647133 GGXAWBTYUOMHOH-CQSZACIVSA-N 430.489 4.573 0 40 IJAB CCc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3Br)n[nH]2)cc1 9669833 QOSHWACSQPEADV-LBPRGKRZSA-N 431.359 4.916 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2c(oc3ccccc32)c1=O 9752322 URMXJXIHNMEGNM-UHFFFAOYSA-N 427.913 4.855 0 40 IJAB C[C@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1ccccc1-c1ccccc1 9869078 QKDXBLAJYKIADG-HNNXBMFYSA-N 433.512 4.584 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2cccc(Cl)c2)cc1 10285521 BSTJXHCBNCZMFV-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)C2=Cc3ccccc3CC2)c(C(F)(F)F)c1)C1CC1 12605159 ALTJJEYZFLKING-UHFFFAOYSA-N 436.455 4.783 0 40 IJAB O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1n[nH]c(-c2ccccc2)n1 12628478 RJJHZEUYSCRDRI-UHFFFAOYSA-N 428.062 4.886 0 40 IJAB Cc1cc(OCC(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)ccc1Cl 12760467 GDTBLKHFFCWUQA-HXUWFJFHSA-N 436.943 4.709 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N(C)[C@@H](C)c1ccccc1 12911329 OMKIJCFPKBLTLN-KRWDZBQOSA-N 426.513 4.768 0 40 IJAB COc1ccc([C@@H](NC(=O)CSc2ccc3c(c2)OCCCO3)c2ccccc2)cc1 12983926 AFACSCWACADOJX-VWLOTQADSA-N 435.545 4.854 0 40 IJAB Cc1nc2c(=O)n(CC(=O)N(c3ccccc3)c3ccccc3)nc(-c3ccco3)c2s1 13010566 MMTVWQWMXSBJLU-UHFFFAOYSA-N 442.500 4.786 0 40 IJAB Cc1n[nH]c(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 13134637 SRAYNVFFUZGDRI-UHFFFAOYSA-N 430.965 4.784 0 40 IJAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 13575530 JYEIQLSTDINSJO-UHFFFAOYSA-N 441.483 4.605 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716678 NYXDQTJTRDJVNP-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1 15433845 REQUOCVOWIHONW-UHFFFAOYSA-N 448.588 4.607 0 40 IJAB O=c1c2sccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1 16843224 WSJUWNFFTFTQAX-UHFFFAOYSA-N 432.530 4.849 0 40 IJAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1 17269451 PPCSPYRKGWSCHR-HNNXBMFYSA-N 447.557 4.641 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccc(C)c2OC)C1 19235941 TXVDMGKWZMBNHZ-MUUNZHRXSA-N 443.591 4.637 0 40 IJAB Cc1n[nH]cc1C(=O)N1CCC[C@H](c2nc(Nc3ccccc3)n3c(C)c(C)sc23)C1 19582386 APTMCKMPHUWAAH-KRWDZBQOSA-N 434.569 4.808 0 40 IJAB Cc1oc(C2CC2)cc1C(=O)N1CCC(c2nc(NC3CC3)ncc2-c2ccncc2)CC1 19582534 AYJTUDDJICNPDF-UHFFFAOYSA-N 443.551 4.912 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC(Cc2nn(C)cc2C(=O)NCc2ccccc2)CC1 19756390 MVPHHKNCNPXJPC-OQKWZONESA-N 442.607 4.708 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccccc3-c3ccccc3F)C2)ncc1C(=O)N(C)C 19763068 IZIBCGCJWZEDLK-HXUWFJFHSA-N 432.543 4.673 0 40 IJAB Fc1ccc(-n2ccc(C3=NO[C@H](CNc4ncc(C(F)(F)F)cc4Cl)C3)n2)cc1 20404919 LQDIEEPWSQXNJN-AWEZNQCLSA-N 439.800 4.684 0 40 IJAB Cc1noc2nc(C3CC3)cc(C(=O)Nc3nc(CN4C[C@@H](C)C[C@H](C)C4)cs3)c12 22296501 ORMRJAHDLCKUPG-STQMWFEESA-N 425.558 4.595 0 40 IJAB CC(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1 22766849 QDDCVITYTXBQJG-XMMPIXPASA-N 447.604 4.726 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1nccs1 23876787 WJZJMEOSXZGTPU-UHFFFAOYSA-N 441.969 4.699 0 40 IJAB CCc1nc(C)c2c(C)c(C(=O)N(C)CC(=O)Nc3cccc4ccccc34)sc2n1 24856312 ARDUHMRVTXROKS-UHFFFAOYSA-N 432.549 4.734 0 40 IJAB CCCc1noc([C@H](C)Sc2nc3ccccc3c(=O)n2Cc2ccc(OC)cc2)n1 27810549 LFJCNJFTQVRVRC-HNNXBMFYSA-N 436.537 4.642 0 40 IJAB Cc1nn(CCC(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)c1Br 27969348 QLYAEDXOYUJYDO-UHFFFAOYSA-N 426.314 4.522 0 40 IJAB COc1ccc(OC)c(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2cccc(C)c2)c1 28527956 WNZVRSXMEXETHU-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1cc(Br)ccc1F)CC(O)=N2 32101004 OVMMDXWEQLLMBR-LLVKDONJSA-N 436.672 4.649 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c(C)c1 32125422 QLQUYZGNPZUHNA-UHFFFAOYSA-N 433.512 4.612 0 40 IJAB Cc1cc(C)c2c(n1)sc1c(N3CCC(C(=O)NC4CCCCCC4)CC3)ncnc12 32985998 NUDDNFDDYOZLDK-UHFFFAOYSA-N 437.613 4.912 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2ccccc2Cl)cc1OC 33760298 YNECNRUTJAVQAY-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4ccc(C)cc4)c3c2=O)c1 35400460 IZXLQKPEVVANCZ-UHFFFAOYSA-N 427.479 4.904 0 40 IJAB CCCN(C(=O)CCn1cnc2ccccc2c1=O)[C@H](C)c1ccccc1Br 36398544 JXHPBFGITBBMPO-MRXNPFEDSA-N 442.357 4.549 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 44880004 FGQIGEQKVCVVND-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB Cc1sc2nc(-c3ccccn3)nc(N[C@@H]3CCCCNC3=O)c2c1-c1ccccc1 48302500 MFVRLQOIRIFONU-GOSISDBHSA-N 429.549 4.809 0 40 IJAB CCc1ccc(N(Cc2ccccc2C)S(=O)(=O)c2cccn3c(CC)nnc23)cc1 49405037 ZEYGJHFBNQFJIH-UHFFFAOYSA-N 434.565 4.558 0 40 IJAB COC(=O)c1occc1CN(C(=O)c1ccc(Br)cc1)[C@H](C)c1ccccn1 58203517 RSPLDATWJDKTON-CQSZACIVSA-N 443.297 4.627 0 40 IJAB CN(C)CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cc(F)c(N(C)C)c(F)c1 64532042 GJVUPXUJPGFNEG-UHFFFAOYSA-N 444.448 4.645 0 40 IJAB CN1c2ccc(Cl)cc2-c2nc(SCc3ccccc3Cl)ncc2S1(=O)=O 67260117 XAFCWGWMYYQVNS-UHFFFAOYSA-N 438.361 4.881 0 40 IJAB O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CC[C@@H](OCCN2CCCCC2)C1 79105992 PGYUDBRIYGPPBJ-XMMPIXPASA-N 448.563 4.729 0 40 IJAB O=C(N[C@@H](CCc1cc(F)ccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749185 CMOCQWVOWRXWCO-QHCPKHFHSA-N 437.442 4.889 0 40 IJAB Cc1nc2ccccc2c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C(C)C 97104287 DAIFDZNOVLLSGZ-UHFFFAOYSA-N 445.972 4.823 0 40 IJAB CC(C)(C)c1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(C(C)(C)C)c1O 106764675 XQXYFPFNCUWASF-AQTBWJFISA-N 444.597 4.646 0 40 IJAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223357066 HASJYZUPWZWCKG-DHIUTWEWSA-N 430.533 4.647 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1NC(=O)C(C)C 223501472 DDNCPTCBABDWOQ-KRWDZBQOSA-N 434.627 4.968 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cc(C)cc(C)c1 223684648 LXYPPZTWOJWTJP-SFHVURJKSA-N 433.017 4.743 0 40 IJAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 224410764 HXQLGWITVHCKDM-DHIUTWEWSA-N 429.524 4.643 0 40 IJAB CC[C@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(C)cc1 224414850 RBRDHSUODFOYDA-DEOSSOPVSA-N 436.577 4.697 0 40 IJAB CCN(Cc1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224460999 LJZSFQMMWUEAAR-UHFFFAOYSA-N 434.989 4.567 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224696786 OTFWWYODNQIOEW-OAQYLSRUSA-N 436.596 4.802 0 40 IJAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 224804897 GBVVMMDOONELSG-UHFFFAOYSA-N 443.994 4.603 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225575686 MJKONKJLYVQZKK-GHTZIAJQSA-N 430.976 4.749 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]21 257198621 DQWLWHLGJIMHCR-UPPNCUKMSA-N 433.621 4.774 0 40 IJAB O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)[C@H](c2ccc(F)cc2)CN1 257306103 SSXOTKPZAUZYDP-DEOSSOPVSA-N 448.582 4.940 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c(C)c1 408554508 SMQPQZJADHHSIL-OAQYLSRUSA-N 428.598 4.577 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(C)=O 408559607 MUXAMUSFCVGCDY-UHFFFAOYSA-N 436.839 4.517 0 40 IJAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OCc1ccc(F)cc1 408632275 PMKIGSAJSXEXQW-UNOMPAQXSA-N 444.484 4.967 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)c(C)c1 408705777 NDZUYCCUMJBEMI-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB COc1ccc([C@H]2NC(SC(C)C)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408985376 ARSGHLCKODTSHR-OAQYLSRUSA-N 425.554 4.758 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(=O)O2)cc1 409009012 QNXVUPXLLOFPRW-KQWNVCNZSA-N 443.455 4.658 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409217408 UIUUSQWTMDMIHT-RGVLZGJSSA-N 443.496 4.640 0 40 IJAB O=C(Nc1ccc(NC[C@@H]2CCCO2)c(F)c1)c1cc2ccc(Br)cc2[nH]1 523517688 QEKDMCQBTCPHHJ-HNNXBMFYSA-N 432.293 4.913 0 40 IJAB CN1C[C@@H](NC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(F)cc2)CCC3)CCC1=O 524114289 YICQSZCOBKLYSC-PUWPPSGDSA-N 443.522 4.601 0 40 IJAB Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(Cc4c(F)cccc4Cl)CC3)n2)s1 1888920816 RJIWFORWYYBABJ-UHFFFAOYSA-N 446.979 4.688 0 40 IJAB Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(c4nc5ccccc5s4)CC3)n2)s1 2298124446 SXZBLUWQQOLSSV-UHFFFAOYSA-N 437.594 4.510 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 887803 STZBSSUCMWCKCO-UHFFFAOYSA-N 446.532 4.586 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc1 1326502 CZKJGMYFWGHPHD-RHSMWYFYSA-N 447.417 4.737 0 40 IJAB COc1ccc2cc(CN(Cc3cccnc3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 1327581 WJHGVOBBNUAWLI-UHFFFAOYSA-N 448.910 4.819 0 40 IJAB CCC(C)(C)n1nnnc1[C@H](c1cccs1)N1CCN(c2cc(Cl)ccc2C)CC1 1328324 CLLQENHUBJQBPG-FQEVSTJZSA-N 445.036 4.753 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1ccc(-c2ccc(OC)c(OC)c2)nn1 1332246 ZYKXAFGHMGUASG-UHFFFAOYSA-N 445.928 4.554 0 40 IJAB CCOc1ccccc1NC(=O)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 1349940 UFLRWMRLUWAHEO-UHFFFAOYSA-N 438.553 4.572 0 40 IJAB Cc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccccc2)cc1 2086393 ZRKIUVRDSGIHCK-HWBMXIPRSA-N 429.545 4.794 0 40 IJAB COc1cccc(CN(C)c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c1OC 3444218 NRBVTADGHLISSH-UHFFFAOYSA-N 432.549 4.896 0 40 IJAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(-n2cccc2)cc1 4121872 VBSRBYPVPRJLGH-MUUNZHRXSA-N 436.511 4.527 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@H]1CCC[C@@H](C)C1 8434830 SFKBXQJNPAPIKF-ANTHHZPCSA-N 427.328 4.752 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)n1C[C@H]1CCCO1 8686110 OCGOOLOLOULYMW-GOSISDBHSA-N 444.988 4.708 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 8790719 SOWNFUYKOJOTFG-STNVRERYSA-N 449.554 4.775 0 40 IJAB biogenic COc1cc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)ccc1O 8837827 JKNGDKUDURBWLR-UHFFFAOYSA-N 440.407 4.900 0 40 IJAB CCOc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccccn2)cc1 9119676 ALYHZABOSPKQTC-UHFFFAOYSA-N 428.521 4.897 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cccc(C)c1)S2 9239421 DPCHIFVHGDZRMS-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1 9282669 IOPFLZMNLOVWCD-QHCPKHFHSA-N 426.472 4.872 0 40 IJAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9478619 RPDKSXAYCPKRFZ-CQSZACIVSA-N 435.557 4.658 0 40 IJAB Cc1c(CCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(=O)oc2cc(O)ccc12 9530660 YOJJFMGALBXDLU-UHFFFAOYSA-N 448.544 4.756 0 40 IJAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1nc2ccccc2s1 9536586 MMBGZVCKFOAUKK-UHFFFAOYSA-N 448.523 4.758 0 40 IJAB COc1ccccc1NC(=O)c1cc2ccccc2cc1O[C@@H](C)C(=O)Nc1cc(C)on1 9783545 VUFUTIZROXLAMV-INIZCTEOSA-N 445.475 4.803 0 40 IJAB Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)s2)c1C 10211167 LYVNGBASOQCGRJ-AWEZNQCLSA-N 442.566 4.789 0 40 IJAB COC(=O)C[C@H](NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1)c1ccccc1 10737710 GSUCUSZLGRIQDN-QFIPXVFZSA-N 445.544 4.889 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(OC)c3)c3ccccc3n2)cc1 11398001 SLXMEHMYQUIUDK-UHFFFAOYSA-N 442.471 4.715 0 40 IJAB CCCc1cc(=O)[nH]c(S[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)n1 11443603 XDSMJZZSDSPRHS-SNVBAGLBSA-N 430.580 4.602 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3C)CC2)c2ccccc12 12920621 JTRVKEWOLVONPV-IBGZPJMESA-N 430.548 4.886 0 40 IJAB CC(C)c1ccc([C@@H](C)NC(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 13041267 AZQPNVAPHSZKCR-OAHLLOKOSA-N 436.383 4.865 0 40 IJAB NC(=O)c1c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)sc2c1CCCC2 14269832 VYWYUNJXEJVORW-UHFFFAOYSA-N 443.981 4.659 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 14271253 AJTHPXABNCBCMX-UHFFFAOYSA-N 445.500 4.821 0 40 IJAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)C1=O 14792027 VCUWVXFMCJGETI-AREMUKBSSA-N 443.503 4.583 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccccc2OC)cc1 17180215 FHYDLGVNXDRCPS-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 17987770 XXQCUJZVTCHZED-MORSLUCNSA-N 426.900 4.527 0 40 IJAB CCS(=O)(=O)N1CCC(C(=O)N[C@H](c2ccc(C3CCCCC3)cc2)C(C)C)CC1 19311678 BLNJXXXZJLWQOZ-QHCPKHFHSA-N 434.646 4.609 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19448695 CURQNQONOSSYAI-UFHPHHKVSA-N 445.607 4.615 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(C(C)C)no2)nc(C2CC2)n1 19452993 UMKZTDVLJMFXGC-HXUWFJFHSA-N 444.539 4.702 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 20455142 JWQBKXCAZCEJTP-QGZVFWFLSA-N 426.991 4.635 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 20534242 VDOQLMJXGBCKAP-UHFFFAOYSA-N 440.568 4.916 0 40 IJAB CCOc1cccc2c(C)nc(Nc3nc(C)c(Cc4cccc(Cl)c4)c(=O)[nH]3)nc12 20797994 DSLIAHYKWHVBMU-UHFFFAOYSA-N 435.915 4.716 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(CC)cc1 20802714 RAGXVRMIVMHYPV-PKTZIBPZSA-N 433.552 4.760 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1 21099576 KHLHGNBKIHAIDD-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)s1 23274352 IJYAOWHXIUUZDP-UHFFFAOYSA-N 444.582 4.716 0 40 IJAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc2cc(F)ccc2c1Cl 24943571 PAOFEOAHKMSLEB-UHFFFAOYSA-N 429.904 4.981 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccccc1F 28208718 CNONDJGGTOUORP-UHFFFAOYSA-N 438.524 4.539 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)c1nn(-c2ccccc2F)cc1Br 32932541 RYMDTDNIPGLIAK-UHFFFAOYSA-N 445.317 4.656 0 40 IJAB Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 35147356 ZSLWDTUWBYOFPY-HSZRJFAPSA-N 425.444 4.539 0 40 IJAB O=C(CCn1ccnc1)Nc1cccc(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1 40157997 SVODULZRYIMCOW-HSZRJFAPSA-N 448.523 4.632 0 40 IJAB Cc1cccc(C)c1-n1c(C)nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c1=S 40386930 XOXFWQODQRUYGP-OAHLLOKOSA-N 429.549 4.846 0 40 IJAB COc1cc(Br)c2oc(-c3cccc(I)c3)nc2c1 45920282 YCOMFCHRRIZJKN-UHFFFAOYSA-N 430.039 4.871 0 40 IJAB CSc1ccccc1NC(=O)CN(C)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 58161332 QNFVAYYGHVTJGZ-HSZRJFAPSA-N 437.540 4.798 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3CCCCN3Cc3ccccc3)cn2)CC1 72216429 OJWANKZRSCRGDO-HSZRJFAPSA-N 436.600 4.866 0 40 IJAB Cc1cc2nc([C@H]3CCCN(Cc4cccc5cccnc45)C3)cc(C(F)(F)F)n2n1 72340877 AQYACIRDNWGLNP-KRWDZBQOSA-N 425.458 4.984 0 40 IJAB Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1 72345917 PECKYNNNBAXRLX-QGZVFWFLSA-N 426.442 4.764 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)COc3c(C)cccc3C)n2)s1 72375574 JEKHZINVGPMGTB-GOSISDBHSA-N 437.569 4.598 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccc(F)cc1 102404926 LDXGQGGKZYDBHG-ZZCKCESHSA-N 443.496 4.501 0 40 IJAB CC(C)(C)OC1[C@H]2C=C[C@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C21OCCO1 104154271 YDKOGRMOVDFWMF-SOIZKOKUSA-N 426.167 4.633 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cccc(Cl)c1)S(C)(=O)=O 222960054 HGMFKNSSJSQAJY-AOMKIAJQSA-N 449.016 4.641 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1C 223438822 JTHMFUOSXFSWHI-KRWDZBQOSA-N 434.989 4.541 0 40 IJAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 223647620 NIPVKLXYNUDTTQ-UHFFFAOYSA-N 446.912 4.900 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223922190 LBOZERNMSHMWOZ-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223977190 BKCUFVNZMKCHTI-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccccc3)c(Cl)c2)cc1 224238059 ARDLXLVHZXKAJD-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 224331119 IHRHWRQBYXXKOY-OYDLWJJNSA-N 432.593 4.802 0 40 IJAB CN(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224433112 HTVSOOLSKFDHKI-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB O=C(O)C[C@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1Cl 225225182 FOVAGGRDCUBQMK-LBPRGKRZSA-N 449.157 4.653 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 225243137 RYNAZQUQZNLLRK-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 225243987 DLNSCEQUOMVZSL-JOCHJYFZSA-N 430.976 4.669 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)cc1NC(C)=O 225310755 AJAXVWSQKAWCRD-VQTJNVASSA-N 438.578 4.596 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225421641 OKKMKLPZIPZFJN-QZTJIDSGSA-N 433.017 4.807 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225591653 ARIPHWFSJDKXQH-SANMLTNESA-N 428.576 4.540 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 225620679 AOUWHQVCSWMIRA-LJQANCHMSA-N 433.570 4.716 0 40 IJAB COc1cc(Br)c2[nH]c(-c3ccc(I)cc3)nc2c1 226343287 FEVPUEBOCSFWHA-UHFFFAOYSA-N 429.055 4.606 0 40 IJAB Cc1c(C(=O)O)c2ccccc2n1C(=O)c1cc(I)ccc1Cl 226366945 MDSOBHVAXUONFR-UHFFFAOYSA-N 439.636 4.594 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)n(C)n1 257265695 LZWUMXQGUUUXNA-QGZVFWFLSA-N 426.948 4.796 0 40 IJAB COc1ccc(C(=O)N2CCC[C@]3(C[C@@H](Oc4cccc(F)c4)CO3)C2)c2ccccc12 257295053 QWSNDYQJLFSGMJ-IBVKSMDESA-N 435.495 4.830 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]21 408672967 PTAOGJMUKIXQEY-AZOIQLNYSA-N 428.410 4.659 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)N2N=C(c3ccc(F)cc3)C[C@]2(O)C(F)(F)F)c1 408958035 XFWLVVVNXBZPFM-NRFANRHFSA-N 438.421 4.524 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409243035 UPEXLTOXAMGOLG-LICLKQGHSA-N 435.307 4.884 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1 409271114 JWSYSPILFKANQM-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB Cc1c(Cl)cccc1N1CCCN(C(=O)c2oc3ccccc3c2CN(C)C)CC1 556471968 PLIIKMZXGZBQGQ-UHFFFAOYSA-N 425.960 4.809 0 40 IJAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1 905495 ABUPYAZYDUYJAW-UHFFFAOYSA-N 428.533 4.740 0 40 IJAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1Cc1ccccc1 2251362 PBVJJLMDGRMZKW-UHFFFAOYSA-N 441.922 4.798 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1C 2365167 GZALUGOYOPFASP-UHFFFAOYSA-N 448.548 4.846 0 40 IJAB Cn1nc(C(F)(F)F)c(Cl)c1-c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 2731533 SPPFCTFLAKMQLN-UHFFFAOYSA-N 439.854 4.599 0 40 IJAB O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ccc(OC(F)(F)F)cc1 3228023 GXXXRJHMWLVJRH-UHFFFAOYSA-N 425.378 4.718 0 40 IJAB CC(C)c1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 5944949 PEKIBBLULGSWPD-QFIPXVFZSA-N 449.580 4.503 0 40 IJAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 6078393 VSSKUPOHCREZSU-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C)c3nc(N)nc(N(C)C)n3)nc2c1 8728618 GWEZUVBIQSHCLJ-AWEZNQCLSA-N 432.553 4.597 0 40 IJAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C 8917999 ZEJRMEFSBLSGKA-KOVUFKRHSA-N 441.999 4.714 0 40 IJAB O=c1[nH]c(/C=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)nc2ccccc12 9119997 CDCUYMRVZWEVKA-ACCUITESSA-N 448.482 4.717 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3nc4cc(C)ccc4[nH]3)[C@@H](c3ccco3)C2)cc1 9202880 OWOPMVMKWOMBHT-OAQYLSRUSA-N 446.532 4.943 0 40 IJAB Cc1ccc(Nc2nc(N3CCN(c4cccc(Cl)c4)CC3)nc3c2cnn3C)cc1C 9212220 UHCGJEJBBSYYHO-UHFFFAOYSA-N 447.974 4.704 0 40 IJAB O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2[nH]c1=O)c1ccc(Br)o1 9260557 JGEIUAKVMQKWFR-UHFFFAOYSA-N 444.672 4.851 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 9424719 NHNLAJPTNUKKFF-KRWDZBQOSA-N 447.915 4.630 0 40 IJAB O=C(COc1ccc(Cl)cc1C(=O)Nc1ccccc1)NCc1cccc(Cl)c1 9512877 UEEOVCWMRFIHIA-UHFFFAOYSA-N 429.303 4.941 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(C)C)cc1S(=O)(=O)N1CCCCC1 9588241 NGWOULSXIGWZNP-WYMLVPIESA-N 442.581 4.645 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O 9752342 RERVAXYOZWDEIB-UHFFFAOYSA-N 431.876 4.686 0 40 IJAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1=O 10461865 XAOXFEDFYZCSER-MRXNPFEDSA-N 447.457 4.545 0 40 IJAB CC(C)N(C(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(C)C 12555345 GMKVBZJBXAMDCZ-INIZCTEOSA-N 436.025 4.647 0 40 IJAB Cc1cccc(N(C(=O)c2ccc(Cl)nc2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1 13563925 DFEKQORFJLZQFL-NRFANRHFSA-N 436.943 4.741 0 40 IJAB CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1ccc(Br)cc1 14000822 MSONIMVPCCEDCZ-MRXNPFEDSA-N 442.313 4.516 0 40 IJAB COc1cc2c(cc1/C=C/C(=O)N1CCC[C@H]1c1ccc3c(c1)OCCCO3)O[C@H](C)C2 14184159 YMPGQPLNFRVYDU-SMPOKDMHSA-N 435.520 4.557 0 40 IJAB COc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 16195437 VIRNYZDJXDJZRJ-KRWDZBQOSA-N 440.765 4.959 0 40 IJAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)sc(C)c1C 16806711 BTDWZDDWXVQVAO-OKILXGFUSA-N 440.569 4.842 0 40 IJAB CCc1c(C)sc(NC(=S)Nc2ccn(Cc3ccccc3F)n2)c1C(=O)OC 17098024 RMKDKGQCKSGOFD-UHFFFAOYSA-N 432.546 4.598 0 40 IJAB COCCc1ncc(CN2CCC[C@@H]2c2cc(Cc3ccc(Cl)cc3)cc(C)n2)cn1 19687010 CAOPXPIKFYJWKJ-XMMPIXPASA-N 436.987 4.950 0 40 IJAB Cc1cnc2c(C(=O)N3CCC[C@H](c4ccc(Cc5ccc(Cl)cc5)cn4)C3)cnn2c1 19690358 GVZPUKNPTSDHNF-FQEVSTJZSA-N 445.954 4.697 0 40 IJAB Cc1ccc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)cc1C 19694610 OXAWXIYSRKKHRE-XMMPIXPASA-N 443.595 4.653 0 40 IJAB CCOc1ccccc1CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 20461140 IWNTZGWNRWGGMM-AREMUKBSSA-N 446.572 4.790 0 40 IJAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(NS(=O)(=O)c2ccccc2)cc1 20571199 NMYFSOQPQXFVGF-UHFFFAOYSA-N 428.513 4.992 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 22709164 HJVKSHJYYKZTHY-MRVPVSSYSA-N 426.687 4.842 0 40 IJAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3cccc(-c4nnnn4C)c3)o2)cc1 23182046 FLCRDSSHACGJDB-UHFFFAOYSA-N 436.475 4.760 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1Cl 25396085 KJESLQSLFAPNJF-UHFFFAOYSA-N 447.720 4.807 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 27662855 UJHWKQUIPJTHGZ-HXUWFJFHSA-N 428.941 4.714 0 40 IJAB CCc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 27756343 NSXAYDFQRSOISN-VWLOTQADSA-N 447.600 4.597 0 40 IJAB COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCCC3)C[C@H]2C(C)C)c1 30881512 OGEABJIUMBVJFD-JTAQYXEDSA-N 427.589 4.684 0 40 IJAB biogenic,in-vitro O=C(C[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1Cl 30902137 JJECUIOINRLWED-JOCHJYFZSA-N 444.922 4.849 0 40 IJAB CCOc1ccc([C@@H](NC(=O)CCc2nc(-c3ccco3)no2)C(C)C)cc1OCC 32753543 ZSZYVMYHEQYFIE-QFIPXVFZSA-N 427.501 4.573 0 40 IJAB CCOC(=O)N1CCC(NC(=O)/C(=C/c2ccc(OC(F)F)cc2)c2ccccc2)CC1 32907939 ZLNLZJPZMAJDFF-LTGZKZEYSA-N 444.478 4.566 0 40 IJAB CCOCCCN(CC(F)(F)F)C(=O)c1cc(-c2ccccc2)nc2c1cnn2CC 32925863 UYWGWXQTBCARRG-UHFFFAOYSA-N 434.462 4.549 0 40 IJAB COc1ccccc1OCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 34799376 WFBRYCDXWIWMQX-UHFFFAOYSA-N 443.912 4.605 0 40 IJAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC[C@H](C)C3)c(O)n2n1 36370429 GXFVLAMSCDUJEK-BLLLJJGKSA-N 435.391 4.643 0 40 IJAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)c(C)c1 39964038 HMTHBFWVYBFNPY-XMMPIXPASA-N 438.531 4.812 0 40 IJAB CC(C)N(C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccccc1 40050155 ZOXQQYQPGWBROT-UHFFFAOYSA-N 436.577 4.682 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2ccc(C(C)C)cc2)cc1 44846655 SVIJZMJXPOHRCR-UHFFFAOYSA-N 428.598 4.715 0 40 IJAB Fc1ccccc1N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 57427829 PZBRJPBTRQSHHJ-UHFFFAOYSA-N 444.510 4.777 0 40 IJAB O=C(CN1CCN(c2ccccc2O)CC1)Nc1cc(Cl)ccc1Oc1ccccc1 58158772 YGBWQDRMNUCUHN-UHFFFAOYSA-N 437.927 4.599 0 40 IJAB COc1cc(CNC(=O)CSCc2c(Cl)cccc2Cl)cc(OC)c1OC 60825097 FAONXEATNOVTLX-UHFFFAOYSA-N 430.353 4.569 0 40 IJAB CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccn1 63298382 WFTZMAAMCVPJJT-UHFFFAOYSA-N 430.386 4.896 0 40 IJAB CC[C@H](NC(=O)c1oc2ccc(Br)cc2c1C)c1nnc2n1CCCCC2 72271642 AOJPPEBRPZVGLS-HNNXBMFYSA-N 431.334 4.703 0 40 IJAB Cc1cccnc1[C@H](O)c1cccc(F)c1N1CCN(Cc2ccccc2Cl)CC1 72340679 LRKOJXUUOOPIIG-XMMPIXPASA-N 425.935 4.586 0 40 IJAB CCn1cc(CN2CCC[C@H]2c2cccc(Nc3ncccn3)n2)c2cc(OC)ccc21 72375750 QNVJPMIQERAMQF-QHCPKHFHSA-N 428.540 4.936 0 40 IJAB CC(C)Oc1ccc(NC(=O)[C@H]2c3c(ncn3C(C)C)CCN2Cc2ccccc2)cc1 96147228 HTWDFFPQXOHMOK-RUZDIDTESA-N 432.568 4.989 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)cc2)C1=O)N1CCCCC1 108272865 SBNJXPPMRVCWIS-HKWRFOASSA-N 438.574 4.887 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)c(C)c1 219109327 PKZLPOSMCMZSDW-LEWJYISDSA-N 437.005 4.769 0 40 IJAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CCN(Cc2cccc(Cl)c2)CC1 219412349 NLIDZTIOMWYALP-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 219753417 VUYKPBFZUIGWJM-IIBYNOLFSA-N 449.016 4.668 0 40 IJAB COc1ccc2cc(C(=O)N3CCC[C@H](Cc4nc(-c5ccccc5C)no4)C3)[nH]c2c1 220810483 XJKBAQVEIFMHIP-QGZVFWFLSA-N 430.508 4.630 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 222604733 WENSBTIDLWJYDL-BWKNWUBXSA-N 446.591 4.983 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223241385 JULUWKZDBRYZPE-IBGZPJMESA-N 439.408 4.780 0 40 IJAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)cc1 223362909 ALUUEBHYHOUTOU-VXKWHMMOSA-N 445.500 4.806 0 40 IJAB C[C@@H](CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 223420627 ASJSKMHNTOIDIV-AFMDSPMNSA-N 430.573 4.994 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c(C)c1 223578311 BJAVLFCTCZBAEC-UHFFFAOYSA-N 427.570 4.780 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(OC(C)C)c3)cc2)cc1 223986327 SSKKBGDZARFTAF-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCC3)c2)N1c1ccc2c(c1)OCO2 224033835 DSWQYMFMAZRUJZ-DHIUTWEWSA-N 432.549 4.904 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224485735 HHXFYZGWDVNVAB-IBGZPJMESA-N 447.044 4.805 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1C 224670565 NEQKBIDMPQIIRD-IBGZPJMESA-N 442.987 4.812 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1Cc1cccnc1 225007726 MNGSATQYTLNWLP-DNQXCXABSA-N 431.609 4.858 0 40 IJAB C[C@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 225257897 JFLCJWADDZCQBT-HNNXBMFYSA-N 425.916 4.695 0 40 IJAB CC[C@@H](C)NC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC(C)C)c2)CCOCC1 257234171 GSLNXHVGGYFTTP-HXUWFJFHSA-N 436.596 4.746 0 40 IJAB CC(=O)NCc1cc([C@@H]2CCCN2Cc2cccc(OCc3ccc(F)cc3)c2)ccn1 257252776 JWCRAYUDSGXJOM-SANMLTNESA-N 433.527 4.773 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CN(C(=O)c3cccc4ncccc34)CCO2)n1 257263399 LPTKEEHTDFIRNL-DEOSSOPVSA-N 439.519 4.599 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)cc1 257267117 MGARIDXFWLHLGR-OAQYLSRUSA-N 426.900 4.670 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257279622 OHLCYQIYWZGGSK-IBGZPJMESA-N 432.854 4.940 0 40 IJAB CC(C)(NC(=O)c1ccccc1F)C(=O)N1CCC[C@H](Cc2ccc3cnccc3c2)CC1 257285083 PFOPMAXMQBOSAY-IBGZPJMESA-N 447.554 4.754 0 40 IJAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Br)cc(OC)c3OC)N21 260783960 UOYDCFULGWUGNR-BVGQSLNGSA-N 448.386 4.841 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1)N1CCCCC1 408561745 KVKIWSQZDYNABZ-UHFFFAOYSA-N 428.341 4.812 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1F 408597109 WALZEABJAAEJEC-UHFFFAOYSA-N 436.512 4.900 0 40 IJAB COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c(OC)c1OC 408634626 SOZJXVCARQMJDC-GDNBJRDFSA-N 448.884 4.634 0 40 IJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 408694468 ICLWNGHUZAUREF-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(N2CCCCC2)cc1 408703368 QKSNLNLSJTYROY-UHFFFAOYSA-N 435.549 4.730 0 40 IJAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OC(C)=O 408817795 MCHDELPBYZTDSU-MFOYZWKCSA-N 448.294 4.624 0 40 IJAB O=C(O)CN1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 409138030 YZCOQRAGHHCMHR-WSDLNYQXSA-N 442.496 4.964 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CC4(CCOCC4)[C@@H]3C3CC3)nn2-c2ccccc2)cc1 647418163 OOXXGIDLZLRKSG-VWLOTQADSA-N 443.547 4.579 0 40 IJAB CSc1ccc([C@@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc1 1427611 KPUVLMUTOJASNH-INIZCTEOSA-N 430.323 4.502 0 40 IJAB CCCCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1CC 2184446 UMQKFDKEHKPQAG-LFIBNONCSA-N 428.385 4.592 0 40 IJAB O=c1c(=O)n(Cc2nc3ccccc3s2)c2cc(Cl)ccc2n1Cc1ccccc1 2663935 QRBVKNYGNWTYIV-UHFFFAOYSA-N 433.920 4.523 0 40 IJAB Fc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)cc1 2803128 OXZLESPWMZQVTN-UHFFFAOYSA-N 436.450 4.848 0 40 IJAB O=c1cc(CSc2nc(NCCc3ccccc3)c3ccccc3n2)nc2ccccn12 2941489 KBSHMOIPVQELRV-UHFFFAOYSA-N 439.544 4.585 0 40 IJAB O=C(O)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1 3166211 JYZFNAQLLGUJEA-UHFFFAOYSA-N 440.293 4.760 0 40 IJAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)C(=O)c1ccccc1 3338855 UOHTXPHALYYYSZ-OAHLLOKOSA-N 443.908 4.569 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccccc2)cc1 6157246 CJPYGATXBOEWOU-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1cc2ccccc2o1 8784817 ZFTREIRIKOKFCU-UHFFFAOYSA-N 428.901 4.801 0 40 IJAB NC(=O)C1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCCC4)CC1 9119590 DIXDSFFZSNHBFS-UHFFFAOYSA-N 438.622 4.564 0 40 IJAB CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCO2 9601415 LASCAAUXSJFLGS-DEOSSOPVSA-N 442.581 4.737 0 40 IJAB CCOc1ccc(CN(CC)C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1OC 9713354 YXAPIMLWEXGTII-UHFFFAOYSA-N 436.508 4.910 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccccc3N3CCCC3=O)cc12 9730278 XBLQHCIMQWOAKM-UHFFFAOYSA-N 448.523 4.973 0 40 IJAB O=S(=O)(c1ccccc1)c1cnc2ccccc2c1N1CCN(c2ccccc2F)CC1 9971023 QYURQTUVPSCBCN-UHFFFAOYSA-N 447.535 4.533 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)CC2)c(F)c1 10057429 ZLZULVABSNSHLI-UHFFFAOYSA-N 425.891 4.501 0 40 IJAB COc1cc(OC)c(OC)cc1CNC(=O)N(CCc1ccccc1)Cc1ccccc1 10224957 WTCLTAXNWMZLOB-UHFFFAOYSA-N 434.536 4.667 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)c2cccc(F)c2)cc1 12321186 NWKOTBDQMODMRQ-UHFFFAOYSA-N 444.528 4.919 0 40 IJAB CC(=O)c1ccc(NC(=O)CCSc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)cc1 12523570 YSOBKZNNRCHARL-GFCCVEGCSA-N 440.594 4.722 0 40 IJAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CCC(C(=O)N2CCCCCC2)CC1 12567839 YKMPEFVYMQORHN-UHFFFAOYSA-N 446.016 4.647 0 40 IJAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 12659777 GUHALLWLYNNCQT-JASUGIPSSA-N 437.580 4.703 0 40 IJAB biogenic O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2cccs2)nc2ccccc12 12696769 HXBBKIFFMHQKRU-UHFFFAOYSA-N 436.562 4.504 0 40 IJAB COc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Br)o2)c1 12771168 RSZABTRQCYHVSX-NSHDSACASA-N 434.315 4.627 0 40 IJAB O=C(c1ccc(I)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12932177 ARVVYWHFZNIDAM-CQSZACIVSA-N 448.329 4.921 0 40 IJAB COc1ccc(CN(C)Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)cc1 12986492 FTOLWFGPVPMAJF-UHFFFAOYSA-N 425.941 4.946 0 40 IJAB C[C@H](NC1CCN(Cc2ccccc2)CC1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 13100547 JQAXTVFKXGKLCH-SFHVURJKSA-N 444.604 4.967 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494513 LWXWNIUITJBJNG-OAQYLSRUSA-N 448.571 4.633 0 40 IJAB COC(=O)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cc(=O)oc2c(C)c(OC)ccc12 13685053 YYQJAMALTPLDKY-NRFANRHFSA-N 430.456 4.793 0 40 IJAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1 14270587 LPHNEPYBLBWGPP-KPKJPENVSA-N 444.516 4.733 0 40 IJAB COc1ccc(OC)c(N2CC(=O)N(c3ccccc3)[C@H](c3ccc(C(C)C)cc3)C2=O)c1 15413264 FXMRAIRVRVORSK-AREMUKBSSA-N 444.531 4.948 0 40 IJAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Cc2nc3ccccc3s2)cc1 16014113 ZTQAJCLZTLROPZ-UHFFFAOYSA-N 440.528 4.695 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1O 16688760 NXPXQPZBDPHSTA-YVLHZVERSA-N 434.311 4.790 0 40 IJAB Cc1nc(C[C@@H](NCc2cnc(-c3ccccc3C)nc2)c2ccc(Cl)cc2)cc(=O)[nH]1 19237559 PQHHBVOHBXGPGL-HSZRJFAPSA-N 445.954 4.571 0 40 IJAB CC(C)c1nnc(CCC(=O)N2CCC(c3ccc(Cc4ccc(F)cc4)cn3)CC2)o1 19690464 ONXTUXIBTNHSPD-UHFFFAOYSA-N 436.531 4.657 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H]3c3nc(N(C)C)ncc3-c3ccc(F)cc3)c2c1 19694436 ZPWYVWYIYOLRTK-OAQYLSRUSA-N 444.514 4.511 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N[C@@H]2CCCC[C@@H]2C)c2ccccc23)c1 20355988 OQLKKCQTPNUZHC-QFBILLFUSA-N 449.580 4.718 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1 20611634 YPHUGGWSVSWLEK-UHFFFAOYSA-N 447.373 4.601 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@H](CC(C)C)c1ccccc1 22514190 HKGWVBNYOGZQLL-XMMPIXPASA-N 442.625 4.933 0 40 IJAB CCN(Cc1cccc(F)c1)C(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O 23745819 DZMBLQUURITVTN-UHFFFAOYSA-N 427.545 4.807 0 40 IJAB O=C(Nc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608512 BOTBDJXLWQMVKJ-UHFFFAOYSA-N 442.968 4.674 0 40 IJAB COc1ccc([C@@H](NC(=O)CSc2nc3c(c(C)c2C#N)CCC3)c2ccccc2)cc1 24851719 ZUTMYUXIDSTKIP-VWLOTQADSA-N 443.572 4.757 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)cc1 25066036 ICWXDIVRKCLHAP-UHFFFAOYSA-N 440.521 4.526 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1sc(NC(=O)c2ccco2)cc1C 25276911 ZYFLKKRUNVVHKU-UHFFFAOYSA-N 440.481 4.597 0 40 IJAB COc1ccc([C@H](CNC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)N2CCCC2)cc1 27992430 ILVSBAODZQUJLF-AVRDEDQJSA-N 430.976 4.686 0 40 IJAB CC(C)C[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 30871846 PWLOVOXXGNRXHC-SFHVURJKSA-N 443.396 4.663 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)o1)N1c2ccccc2OC[C@@H]1c1ccccc1 32558746 SYOOVLYWFLOVKY-OAQYLSRUSA-N 443.528 4.919 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1 32593884 VXJZBQGODOADDQ-UHFFFAOYSA-N 440.702 4.781 0 40 IJAB O=C1CCc2cc(Cl)c(S(=O)(=O)N[C@@H](c3ccc(F)cc3)C3CCCC3)cc2N1 36391239 WPHBUZFHRMGNKO-OAQYLSRUSA-N 436.936 4.574 0 40 IJAB O=C(NC1CCN(Cc2ccccn2)CC1)c1sc(-c2ccco2)nc1-c1ccccc1 48355091 WDWJQEISBZXUON-UHFFFAOYSA-N 444.560 4.860 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NC1CCCCC1 57488012 PELOFJGZHWCXSD-UHFFFAOYSA-N 433.986 4.642 0 40 IJAB COc1cc(CNC(=O)Nc2c(F)cc(F)cc2-c2ccccc2)cc(OC)c1OC 58048538 YTZPIVUELISIEV-UHFFFAOYSA-N 428.435 4.979 0 40 IJAB O=C(Nc1cc(NC(=O)N(C[C@@H]2CCCO2)C[C@@H]2CCCO2)ccc1F)C1CCCCC1 65477877 ZQWAJKLKBYNATA-PMACEKPBSA-N 447.551 4.536 0 40 IJAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(F)c3)n2CC(C)C)sc1C 72191906 BTDHXQBWVHWPSW-AWEZNQCLSA-N 433.578 4.933 0 40 IJAB COc1ccccc1OCC(=O)N1CCN([C@@H](c2ccccc2)c2cc(C)ccc2C)CC1 72260001 HLESPLVNTDXWCR-NDEPHWFRSA-N 444.575 4.625 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](c2c(C)nn(-c3ccccc3)c2C)C(F)(F)F)c(F)c1 72307498 MXVCJSGBRFYODE-IBGZPJMESA-N 441.450 4.519 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)c1 72328545 DJYHLQWQWSZNCH-UHFFFAOYSA-N 448.548 4.761 0 40 IJAB COc1cc(C)c(CN2CCC([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1C 72394589 DPDLHVBVYIHLGW-OAQYLSRUSA-N 429.630 4.884 0 40 IJAB CCCCc1nnc(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)s1 95948040 FYCZJAVAOSFPCL-VAWYXSNFSA-N 427.555 4.674 0 40 IJAB O=S(=O)(c1ccccc1)N1CCC[C@]2(CCCN2Cc2ccc(C(F)(F)F)cc2)C1 96071288 AEFQOIDPNCIDNS-OAQYLSRUSA-N 438.515 4.525 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cs1)c1ccc(F)cc1F 96635034 MESLTPPJHPDJKF-RQZCQDPDSA-N 443.406 4.590 0 40 IJAB O=C(CN1[C@H]2CC[C@H]1CC(O)C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 100949127 YQNBNPYNVPMQII-GJZGRUSLSA-N 434.483 4.822 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 108043512 NFWVSIBHEYYZMZ-GJUHEBOISA-N 446.475 4.817 0 40 IJAB CCc1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 113940621 FRJNCUJXVHBMTB-UHFFFAOYSA-N 446.931 4.876 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(OC(C)C)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220736201 ASFOGRNDLRCNTK-FQEVSTJZSA-N 438.977 4.619 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 222408143 TZUPFQRFFGXHFZ-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB Cc1cc(C(=O)NCc2cccc3ccccc23)ccc1NS(=O)(=O)c1ccccc1 222855420 WUWWQUWWXKBZIG-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 223424405 WCCPCIJDOAXMFC-QGZVFWFLSA-N 449.016 4.774 0 40 IJAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224192516 OVTDEDWTLCXYTE-VWLOTQADSA-N 446.566 4.923 0 40 IJAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 224694494 YRYJGMIFDXPZIO-LJQANCHMSA-N 440.559 4.804 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 225150683 MOADYYCKENOKCU-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 225191673 REFATZXDBRCNRZ-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225455193 AHHFKRFNCMWKAQ-LEWJYISDSA-N 438.612 4.737 0 40 IJAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccco1)Nc1cccc2ccccc12 225697920 UBWKQHJTVCWIKV-DNQXCXABSA-N 442.544 4.829 0 40 IJAB CCCC(=O)N1c2ccc([C@H](O)CN3CCc4c([nH]c5ccccc45)[C@H]3C)cc2C[C@H]1C 248146893 FJCOTXVZSZJLSV-QJMRKGMQSA-N 431.580 4.898 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(N)=O)CCN(C(=O)Cc4ccccc4F)CC3)cc2)c1 257222302 DSTOTBVNCHBOBP-UHFFFAOYSA-N 444.550 4.680 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 408552486 QAYLDHKIZXXSGS-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB COc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1NC(=O)c1ccccc1C 408586273 MXKJFXBBPSPOJH-UHFFFAOYSA-N 430.570 4.647 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]12 408673259 QUUGPDPAVYFJOF-VVFCZOMOSA-N 428.410 4.659 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(OC)c3)nc2-c2ccc(F)cc2)cc1 408696583 AXWCHFNHERXZMA-UHFFFAOYSA-N 432.455 4.733 0 40 IJAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 408922305 ZFBJCIQKUJYELQ-QGZVFWFLSA-N 426.563 4.748 0 40 IJAB CCOc1cc(Br)c(C[C@@H]2SC(=O)N(CC(C)C)C2=O)cc1OCC 409139843 FVBKCDZFIOAWSB-INIZCTEOSA-N 430.364 4.509 0 40 IJAB CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O 409218103 HFAIAEUWQKMHRB-DHDCSXOGSA-N 445.368 4.687 0 40 IJAB CCOC(=O)c1c(CNCSc2ccccc2)n(C)c2cc(Br)c(O)cc12 514265612 WLTGGQCCWIJOHV-UHFFFAOYSA-N 449.370 4.663 0 40 IJAB C[C@@H](Oc1ccc(F)c(F)c1)C(=O)NCc1ccc(Br)cc1C(F)(F)F 1584296147 MMFYOQUGCJOZFG-SECBINFHSA-N 438.190 4.830 0 40 IJAB CC(C)N1CCCCCCCN(C(=O)COc2ccccc2)c2ccc(C(=O)O)cc2C1 2037949667 NTXMJPWLTWQTPT-UHFFFAOYSA-N 438.568 4.971 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccccc2F)cc1 857936 QLLITMQNODDEOQ-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CC1(C)Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2N(Cc2ccccc2)C1=O 1355409 NXNGYQQMNBJMCO-UHFFFAOYSA-N 426.516 4.589 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cccn2-c2ncc(C(F)(F)F)cc2Cl)c1 1401709 FULZYJXWNYQDSI-UHFFFAOYSA-N 429.851 4.962 0 40 IJAB Cc1ncsc1CCN1C(=O)[C@](O)(CC(=O)c2cccc3ccccc23)c2ccccc21 1422639 HMESDXWSYXBUMH-SANMLTNESA-N 442.540 4.655 0 40 IJAB CCOc1cccc2c1Oc1nc(-c3cc(OC)c(OC)c(OC)c3)nc(S)c1C2 2691564 UQSRJHPPMHFTFY-UHFFFAOYSA-N 426.494 4.553 0 40 IJAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(-n4cccc4)cc3)c3ccccc32)cc1 4124735 SFPSRIDKKOSZBZ-NDEPHWFRSA-N 436.511 4.793 0 40 IJAB CCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)ccc2[nH]c1=O 6149765 HBCYNWPVNATDTQ-UHFFFAOYSA-N 437.609 4.564 0 40 IJAB Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 6245242 WYIREFATSVPUGL-UHFFFAOYSA-N 436.625 4.604 0 40 IJAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1OCC 8396036 IZVQHLYNZIVTOM-HMHNVIDESA-N 441.933 4.515 0 40 IJAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)s2)cc1 8745474 XETBSAKIHQIUPY-UHFFFAOYSA-N 448.569 4.660 0 40 IJAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 8758379 NDEKTFNMAUXRSD-OAQYLSRUSA-N 441.531 4.640 0 40 IJAB Cc1cc2oc(=O)c(CC(=O)NC[C@H]3CCCO3)c(C)c2c2occ(-c3ccccc3)c12 8791357 NVSPQMTUSNDPJB-GOSISDBHSA-N 431.488 4.661 0 40 IJAB biogenic CCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810594 PYBPTJJAGKCWGE-NSHDSACASA-N 433.332 4.852 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccc2c(c1)OCCO2 8862336 HFQWKBIPULAAKB-UHFFFAOYSA-N 440.525 4.545 0 40 IJAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCc1ccc2c(c1)OCO2 9119358 CMLZZSHEAUAZFQ-UHFFFAOYSA-N 443.528 4.881 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)c1 9189602 PAQKDNWLSMOHLS-FQEVSTJZSA-N 433.581 4.921 0 40 IJAB biogenic CCOc1ccc(C(=O)c2ccccc2C(=O)NCc2ccc(OC)cc2)cc1OCC 9223774 GDZQEKBOWPTYJZ-UHFFFAOYSA-N 433.504 4.654 0 40 IJAB Cc1c(CC(=O)N=c2[nH]c3ccccc3[nH]2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 9410839 HQVUTUDOKAVWNT-UHFFFAOYSA-N 449.466 4.994 0 40 IJAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1ccccc1 9465540 XJMPLUCHTPNDIV-UHFFFAOYSA-N 432.524 4.888 0 40 IJAB C[C@@H](Nc1ccc(N2CCOCC2)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9632303 OUXZFKBEHRUNLE-MRXNPFEDSA-N 432.549 4.661 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2 9779881 VZYIADQLTZTEKA-UHFFFAOYSA-N 446.334 4.638 0 40 IJAB O=C(COc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1)N1CCCC1 9951322 YCQCSDOCZSDDGG-RUZDIDTESA-N 445.494 4.598 0 40 IJAB COc1ccc([C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c2nccn2C)cc1 10750139 TUJWDBWKNUCRSA-QHCPKHFHSA-N 439.581 4.544 0 40 IJAB COc1cc([C@H]2c3cccn3CCN2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 12344747 QQSUHOQWKQZHTA-NRFANRHFSA-N 441.915 4.804 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)c2ccc(F)cc2)cc1 12389964 QUDKZQVNWWJILS-UHFFFAOYSA-N 444.528 4.919 0 40 IJAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)s1 12592341 PAMNDVOOJHDGHF-HZPDHXFCSA-N 442.610 4.908 0 40 IJAB Fc1ccc(-c2nnc(SCc3noc(-c4ccsc4)n3)n2C[C@H]2CCCO2)cc1 12913031 YVGKCGRUPDDUNL-MRXNPFEDSA-N 443.529 4.667 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)C[C@@H]4COc5ccccc5O4)cc3)o2)c1 12946308 PZUWEAGHCCRUFG-OAQYLSRUSA-N 441.487 4.624 0 40 IJAB O=C(COc1cccc(Br)c1)N1CCC(c2nc3ccccc3s2)CC1 12987433 PGZWNXBKAXTSAT-UHFFFAOYSA-N 431.355 4.844 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCC1CCCCC1 13098906 FREUDGLULNMIKU-UHFFFAOYSA-N 436.618 4.949 0 40 IJAB COc1cc2c(cc1OC)CN([C@@H](C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1)CC2 13100732 NTJMORPNHYCAGF-AREMUKBSSA-N 444.531 4.645 0 40 IJAB COc1ccc2cc(CN(C)CC(=O)Nc3ccccc3C(=O)NC3CCCC3)ccc2c1 14124641 JXVYMXYGUVHKIK-UHFFFAOYSA-N 445.563 4.591 0 40 IJAB Cc1c(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C 15627864 OJQRLMAQCHZOPT-UHFFFAOYSA-N 436.515 4.740 0 40 IJAB COc1ccc(CN2CCC([C@@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)cc1 19236862 UZASKQGDTFYXDG-AREMUKBSSA-N 429.564 4.782 0 40 IJAB Cn1cc(CN2CCC[C@@H](c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)C2)cn1 19290681 JKCGCQOAZZXAIV-OAHLLOKOSA-N 446.502 4.590 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2ccccn2)C1 19448841 KHTYGENNRCRXNV-NDEPHWFRSA-N 441.575 4.738 0 40 IJAB CCc1n[nH]c(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1C 19520938 HUKBYGVXJYAOHV-ZDUSSCGKSA-N 449.502 4.838 0 40 IJAB Cc1sc2nc(Cc3ccccc3)n(C3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1C 19561279 MGMSABMFTBPQAK-UHFFFAOYSA-N 447.560 4.736 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(C)c3)nc2c1 19645984 WCICAKMADUDAHF-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB CCc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)o1 19694601 MODQUQCHUCWBFO-LJQANCHMSA-N 437.519 4.575 0 40 IJAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCc2ccccc2C1 20239730 WWAZWZRUNGDMMP-AREMUKBSSA-N 428.557 4.659 0 40 IJAB Cn1c(=O)n(C)c2cc(SCc3ccco3)c(NC(=O)c3ccc(Cl)cc3)cc21 20853201 LQJNQXUEJMTWBS-UHFFFAOYSA-N 427.913 4.668 0 40 IJAB COc1ccc(CN2C(=O)N(c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1F 21658283 IRZPWIQRFDMFMX-UHFFFAOYSA-N 440.496 4.787 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 22431518 SEUFTKBLDMSHLS-IBGZPJMESA-N 440.540 4.515 0 40 IJAB COc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@@H]2c2ccccc2)cc1OC 28048097 IITZEVIUGKPVCH-QHCPKHFHSA-N 436.895 4.541 0 40 IJAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4cc(F)cc(F)c4)cc3)n2)cc1 32578898 OMUDHJYRROVYSG-UHFFFAOYSA-N 435.430 4.685 0 40 IJAB CCOC(=O)Nc1nn(CN2CCC(CCc3ccc(OC)cc3)CC2)c(=S)s1 32935501 HIFIWWJDQOOKNH-UHFFFAOYSA-N 436.603 4.553 0 40 IJAB NC(=O)N[C@@H](CC(=O)Nc1ccc(SC(F)F)cc1)c1cccc(Br)c1 32973833 JDAYQQPPXBPWIC-AWEZNQCLSA-N 444.301 4.502 0 40 IJAB CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)cc(Cl)c1OCc1ccc(Cl)cc1 33479264 MUSJKISHMLSANV-QAPCUYQASA-N 428.337 4.759 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc2C)cc1 44904608 ZJDOQBITSIWDTC-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2cc(NCc3ccccc3Cl)ncn2)c1 57505641 LZUAZXNGRJWLMU-UHFFFAOYSA-N 426.929 4.676 0 40 IJAB CCc1ccc([C@H](NC(=O)Cc2csc(NC(=O)C(C)C)n2)c2cccs2)cc1 58439441 BPANIWDMKKISJL-FQEVSTJZSA-N 427.595 4.810 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3sc(Nc4ccc(Cl)cn4)nc3C)CC2)c1C 71326437 UDKHLIBPSJWION-UHFFFAOYSA-N 441.988 4.823 0 40 IJAB NC(=O)c1cc(NC(=O)c2ccc(Oc3ccc(Br)cc3)c(F)c2)ccc1F 71823408 OGJWLGOFCFKFIP-UHFFFAOYSA-N 447.235 4.871 0 40 IJAB CC[C@@H](NC(=O)Nc1ccnn1CC(C)C)c1noc(-c2cccc(Br)c2)n1 72277756 ZAFDNBRDQBVYEE-OAHLLOKOSA-N 447.337 4.624 0 40 IJAB O=C(CCSc1ccccc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77099580 ITCRINPRCJHTHO-UHFFFAOYSA-N 433.455 4.864 0 40 IJAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 100712110 ZTJMXKJXJKCFMB-XPWALMASSA-N 448.906 4.708 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@H]3C2=O)cc1 102768386 IXPCHQBOAOQVFT-TZRRMPRUSA-N 446.478 4.666 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)nc2n1 105871641 OKLMXTVXJXTBCB-NTLWEQJWSA-N 435.597 4.588 0 40 IJAB COC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc3ccccc3c2)C1=O 106742469 WDFOSPMSCFUHDY-BKUYFWCQSA-N 433.485 4.628 0 40 IJAB CN(CCCNC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccccc1 218886196 CXAHPQSBRFGVIL-UHFFFAOYSA-N 433.390 4.768 0 40 IJAB COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223350151 IDXZCFUULGFWBX-VWLOTQADSA-N 430.548 4.738 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 223498992 LBKPNSWOUPLJNP-SANMLTNESA-N 446.566 4.761 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 223653727 IGGBCTZARCIEIG-RLWLMLJZSA-N 446.566 4.923 0 40 IJAB COCc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 224403223 JMIILWTZQIAKRQ-UHFFFAOYSA-N 430.913 4.540 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224507165 FNSYLOMIVOGCJP-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1C 224726275 MTIAAHRHDUFBIZ-SFHVURJKSA-N 445.401 4.550 0 40 IJAB O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN(Cc2ccccc2Cl)C1 224848805 PBXYRFHZNMYVKO-DEOSSOPVSA-N 440.031 4.854 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 224941222 XCWKDUSTOSQLHX-UHFFFAOYSA-N 449.576 4.511 0 40 IJAB O=C(NCCSC1CCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224969643 BADOCIRHJHOPOM-UHFFFAOYSA-N 439.002 4.546 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1F 225377849 NRIRXCCDUFDTJP-QHCPKHFHSA-N 440.559 4.503 0 40 IJAB Cc1cc(C)nc(Nc2ccccc2C(=O)NCCNc2ccnc3cc(Cl)ccc23)n1 225916672 PWLFPDMAGUCRKJ-UHFFFAOYSA-N 446.942 4.881 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)[C@@H]4C[C@H]5C=C[C@H]4C54CC4)C3)cc2n1 252331386 UMQJNCNCJVZIRZ-JOCBIADPSA-N 444.501 4.619 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ncccc5c4)C3)CCCC2)cc1 257242032 IATGJBACPOHFJJ-QFIPXVFZSA-N 444.575 4.773 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1C 260922741 RKFMYEUIGMSWOT-FGCOXFRFSA-N 432.593 4.641 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1 260927745 ZVVQUHPFKNSDBQ-HUVFLSCGSA-N 448.592 4.638 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)C2CCCCC2)cc1 408621656 NOWLEPAWJMVNPA-UHFFFAOYSA-N 444.597 4.664 0 40 IJAB Brc1ccc2ncnc(Nc3ccc(I)cc3)c2c1 949371 TWLCIUZUDMHZAV-UHFFFAOYSA-N 426.055 4.741 0 40 IJAB O=C1N=C(O)/C(=C/c2cnc(-c3ccccc3)nc2)C(=O)N1c1cccc(C(F)(F)F)c1 1182738 GZUGTPBRWRNASE-MFOYZWKCSA-N 438.365 4.669 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3ccccc3F)cc2c1 1366986 WLXASHXGQXHGTO-UHFFFAOYSA-N 444.506 4.951 0 40 IJAB Cc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 1442340 ZYWASLYFWPBFRS-JOCHJYFZSA-N 431.467 4.500 0 40 IJAB CCN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 1471073 RABOQRCFZNLQJO-GOSISDBHSA-N 442.968 4.520 0 40 IJAB CCCCN(CCCC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 2221515 HGDPQONFDLAIJD-UHFFFAOYSA-N 444.645 4.636 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2ccc(F)c(F)c2)nc2ccccc2c1=O 2630502 DHOXYSZQSMKGGR-UHFFFAOYSA-N 438.455 4.648 0 40 IJAB CCOC(=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1ccc(C)cc1)C(F)(F)F 3103358 YTCCUXNLLFHUDP-SFHVURJKSA-N 449.256 4.965 0 40 IJAB CC[C@@H](C)NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 4173395 FABGEGAGWQSJKM-WKPIXPDZSA-N 445.283 4.834 0 40 IJAB COc1ccc(CCNCc2ccc(OCc3ccccc3F)c(OC)c2)cc1OC 8493602 ZYURJUOKUWAYRE-UHFFFAOYSA-N 425.500 4.763 0 40 IJAB COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)CC1 8782268 XSNFSKAUNKPMCR-DTQAZKPQSA-N 428.532 4.636 0 40 IJAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl 8801750 QHHAGKKNDWKSAB-HXUWFJFHSA-N 437.883 4.676 0 40 IJAB COc1ccc(-c2coc3cc(OCC(=O)NCc4cccc(Cl)c4)ccc3c2=O)cc1 8990349 IJIJMBKWWFQHLS-UHFFFAOYSA-N 449.890 4.817 0 40 IJAB COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N2CCCCCC2)cc1OC 9075360 USEXEJVEHYSISN-HMMYKYKNSA-N 442.943 4.531 0 40 IJAB CCCC(CCC)C(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccccc3)c(=O)c12 9381289 DNWOVHABQVEILC-UHFFFAOYSA-N 441.553 4.779 0 40 IJAB O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1ccccc1C(=O)c1ccccc1 9436325 UHHQOTYDJYFTSJ-UHFFFAOYSA-N 430.435 4.867 0 40 IJAB O=C1O[C@H](C(=O)Nc2ccccc2C(O)(c2ccccc2)c2ccccc2)Cc2ccccc21 9493038 YRYVJBDWLYVRBM-SANMLTNESA-N 449.506 4.691 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1 9591333 FZURUBXJRIOYIA-KRWDZBQOSA-N 430.932 4.628 0 40 IJAB O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)Nc1ccc(SC(F)F)cc1 9597040 MDLYIYBQVGDWEI-UHFFFAOYSA-N 427.856 4.800 0 40 IJAB COc1ccc(Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc(OC)ccc32)cc1 9610799 IFENKTNCBRLYOE-UHFFFAOYSA-N 433.891 4.951 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(Cl)c(Cl)c1 9632618 NKAJAIWVQREDMO-UHFFFAOYSA-N 439.339 4.880 0 40 IJAB C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc2c(c1)OCO2 9646968 VMBQZONDEGISBU-AWEZNQCLSA-N 440.525 4.891 0 40 IJAB COc1cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)cc(=O)c3c2)cc(OC)c1OC 9660254 QQDJPUMBLPLGFC-UHFFFAOYSA-N 449.434 4.877 0 40 IJAB biogenic CCCCn1nc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2c1=O 9712152 MWZSHQZBVIYNKJ-QGZVFWFLSA-N 446.576 4.826 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCc3cccc(C)c3)c2C)cc1 10110804 UFVCMUBGBITASN-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB CSc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 11041993 DZKBAPVSGYBBLF-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB CO[C@H]1CCC[C@@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccccn2)C1 12089190 CDIOBOIXETZOBJ-YADHBBJMSA-N 430.552 4.581 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 12550395 YYPWUPMWGFMJDP-JOCHJYFZSA-N 430.483 4.762 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1cccc(C)c1C 12868827 MSPYWCGRQRGFHL-HXUWFJFHSA-N 440.569 4.749 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)cc1Cl 12886198 MMNOQYNSADAIPE-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB Cc1c([C@@H](C)NC(=O)CCc2ccc3c(c2)OCO3)cnn1-c1cccc(C(F)(F)F)c1 13014794 SQVRFPIYHRDFND-CQSZACIVSA-N 445.441 4.738 0 40 IJAB O=C(Cc1coc2cc3c(cc12)CCC3)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13096188 DYLCQBVBGCLKBZ-UHFFFAOYSA-N 428.454 4.832 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4nccs4)n12)CCCC3 13502538 GUUXWKNTZKYJBV-UHFFFAOYSA-N 444.611 4.529 0 40 IJAB COCc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@H](c1ccccc1OC)C3 13639363 SZUMQZJIDHLNBR-OAHLLOKOSA-N 448.910 4.512 0 40 IJAB COc1cc(Cl)ccc1NC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1cccc(F)c1 14108514 XEWAMYZBWWESMD-HXUWFJFHSA-N 429.879 4.629 0 40 IJAB CNC(=O)c1ccc(CN(C)C(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)cc1 14230513 DAPRFUSHFLJQKD-UHFFFAOYSA-N 425.488 4.640 0 40 IJAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3ccc(OC(F)F)cc3)n2)cc1 15239167 VSWPENHHTPCTHC-GFCCVEGCSA-N 431.464 4.861 0 40 IJAB CCc1cc(I)ccc1NC(=O)COc1ccc(Cl)c(C)c1 16161228 ANJZKZVHTOZREC-UHFFFAOYSA-N 429.685 4.833 0 40 IJAB FC(F)(F)[C@H]1C[C@@H](c2cccs2)Nc2cc(C3CCN(C[C@H]4CCOC4)CC3)nn21 19343890 KSRGQUPDGNEDTF-DKSSEZFCSA-N 440.535 4.821 0 40 IJAB CC(=O)N1CCc2cc(C(=O)Nc3nc(-c4ccc(OC(F)F)cc4)c(C)s3)ccc21 21597417 VAAXHERTRDKAGM-UHFFFAOYSA-N 443.475 4.881 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 21783016 BIASVVJIUBJTKW-WMZHIEFXSA-N 433.504 4.533 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](NCC2(N3CCOCC3)CCCCC2)c2ccccc2)c1 22770763 TUBAYJXQUIJIAA-VWLOTQADSA-N 435.612 4.608 0 40 IJAB Cc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3cccc(F)c3)n3c2nc2ccccc23)cc1 23382090 LXFVQOVXZXOIND-JOCHJYFZSA-N 428.467 4.601 0 40 IJAB CCCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1OCCC 25320451 RVTIBSHGJGIPTF-AZUAARDMSA-N 442.556 4.587 0 40 IJAB COc1ccc(CNC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)cc1OC 27972112 YWWXJVKGCRDIPI-UHFFFAOYSA-N 443.503 4.534 0 40 IJAB O=C(CN1CCCC[C@@H]1CNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1Cl 30590018 ISBGDVLGHKPKNK-MRXNPFEDSA-N 435.355 4.608 0 40 IJAB CC(=O)c1ccc(N2CCN(c3nccn4nc(-c5ccc(Cl)cc5)cc34)CC2)cc1 33266333 QXQBMJYQOYQOSN-UHFFFAOYSA-N 431.927 4.579 0 40 IJAB CCn1cc([C@@H](C)NC(=O)c2cc(C3CC3)nc3c2c(C)nn3Cc2ccccc2)c(C)n1 36613344 DXCWLRWXPNLLRZ-MRXNPFEDSA-N 442.567 4.681 0 40 IJAB CCOc1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 38773209 XKABEKJSYZTEKY-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3cccc(Cl)c3)nnc2c1-c1ccc(Cl)cc1 39963897 GVIAQDMNUQFMHF-UHFFFAOYSA-N 442.306 4.805 0 40 IJAB COc1ccccc1NC(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2Cl)CC1 44004912 KJSDAJGRGLPKHG-UHFFFAOYSA-N 436.339 4.676 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 44948570 NDLULEDIBOKIEO-SFHVURJKSA-N 438.549 4.604 0 40 IJAB COc1ccc(Cl)cc1/N=c1\oc2c(OC)cccc2cc1C(=O)NCc1ccco1 67299122 DEXFORRGBDPIPX-RWEWTDSWSA-N 438.867 4.859 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)Cc2ccccc2)cc1C 89643252 YXAMUFTUFYEAHC-UHFFFAOYSA-N 448.588 4.622 0 40 IJAB CC(=O)O[C@H]1[C@@H](CC(=O)O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118929789 ZCECNGOCGUYLHX-QKAIHEFKSA-N 434.573 4.593 0 40 IJAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 219475155 DZUUUXXVHKOGJO-UHFFFAOYSA-N 446.532 4.740 0 40 IJAB CN(c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)c1ccccc1 222528281 QIVAOEDBGXFAFY-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 222684829 IVMHZTLIDPUPGL-LBPRGKRZSA-N 445.799 4.902 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 222934866 RVFQKTGYEGGVMR-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223019684 JZCCGVZNBQJULU-PMACEKPBSA-N 446.498 4.510 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C 223178113 UWRGDEHFLZDNDY-SANMLTNESA-N 428.576 4.622 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224033347 NDVDPCZGZMHJKQ-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224070702 KSBYGUZWXGDFHK-HXUWFJFHSA-N 436.596 4.666 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)c1 224140241 IJIKBHMOYCMQSP-NRFANRHFSA-N 426.626 4.726 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 224583136 XTBQHFGIUVSRFB-HSZRJFAPSA-N 445.003 4.915 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1ccc(OC)cc1 224600372 CPUXZJHELWDLSB-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 224701029 HMVZHJCLQTXBLZ-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CSc1cccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)c1 224806694 LYHMAJTVCVYTFX-UHFFFAOYSA-N 446.638 4.685 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)ccc1F 224909372 FZMXOVOIRLPZOJ-RPWUZVMVSA-N 443.551 4.951 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224965064 LBKYDHTYFLVXMR-VWLOTQADSA-N 438.612 4.811 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 225082870 PYMQNBGDOLXLQV-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225125894 MVTCMHONPCYGTH-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245285370 WSSPXDSLJIVZFS-DKKFBCOVSA-N 446.926 4.823 0 40 IJAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)c3cccnc3)[C@H]1CCCCC(=O)N2 257273717 NHWKOCINNHMIFP-IPJJNNNSSA-N 431.458 4.505 0 40 IJAB CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2ccnc3ccccc23)C1)C1CCCCC1 257295615 QZEBGQFXRGOIOZ-HXUWFJFHSA-N 431.584 4.742 0 40 IJAB COCc1cc(CN2CCC[C@@H](c3cccc(Nc4cnccn4)n3)C2)ccc1OC(C)C 257297041 RFNLIEFAJHMDDH-OAQYLSRUSA-N 447.583 4.928 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1 257306286 STQFAKCRLCLBST-QFIPXVFZSA-N 442.563 4.885 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)NCC(C)C 408591512 JICNXTFLOSHYOF-UHFFFAOYSA-N 448.894 4.854 0 40 IJAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl 408648649 XPKYZIACAHTPBU-UHFFFAOYSA-N 437.323 4.847 0 40 IJAB CN(C)c1cccc(CCC(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)c1 527161541 WJNYGSMHSFCULT-UHFFFAOYSA-N 442.563 4.914 0 40 IJAB CC1(C)CC[C@H]2C[C@H](NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3cccc1c32 540635351 GWIDWOPIHWBMIO-AVRDEDQJSA-N 433.552 4.581 0 40 IJAB c1ccc2c(c1)CC1(CCOCC1)[C@@H]2NCCCN[C@H]1c2ccccc2CC12CCOCC2 575791537 ZSEXJSUHDPIFFZ-MKPDMIMOSA-N 446.635 4.744 0 40 IJAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccc1F)CCOCCO2 643583083 PZDQJYSOFADRHT-UHFFFAOYSA-N 435.495 4.526 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccc(F)c(F)c4)no3)c2)c1 1615610096 AESPNFQXPNNMEM-UHFFFAOYSA-N 427.432 4.791 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1 649344 YJSJYJHRYRTTSC-UHFFFAOYSA-N 448.548 4.677 0 40 IJAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2)cc1OC 843558 ODDXTSDEFAPTLN-JWQCQUIFSA-N 438.487 4.508 0 40 IJAB CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 1060066 GJVJESMKXGWWAT-UHFFFAOYSA-N 448.544 4.789 0 40 IJAB COc1cccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4)N3C2=S)c1 1322241 UCKCPSODOHUIHD-UPVQGACJSA-N 439.540 4.824 0 40 IJAB biogenic,in-vitro Cc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 1442337 MQLOMUANGAHIID-QFIPXVFZSA-N 431.467 4.500 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(OC)cc2)cc1 2200302 HMGRWWPSTLEMFO-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB COc1ccc(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)c(OC)c1 2436043 ZHOMNXMOKHFBAA-PXLXIMEGSA-N 428.488 4.961 0 40 IJAB CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2704583 KUDNVIXJMHPQGR-DEOSSOPVSA-N 441.483 4.951 0 40 IJAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)C3=COCCO3)cc2)cc1 3235794 CKTLEGBRDQGLJY-UHFFFAOYSA-N 425.481 4.536 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3CCCC3)n2-c2ccccc2C(C)C)cc1 3484221 OWTWOQNQHUCYNZ-UHFFFAOYSA-N 436.581 4.781 0 40 IJAB CC(=O)O[C@H]1C=C2C(C)=C[C@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 3881604 SDHHPVPFUVQWKY-GASPXHKJSA-N 428.569 4.938 0 40 IJAB biogenic CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(C)=O 8869830 HERXDMZGRGPLFY-DZFGPLHGSA-N 447.712 4.973 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc2c(c1)CCC2 8966076 FYZCWJSTPCZXQH-UHFFFAOYSA-N 426.545 4.852 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@@H](c2cccc(O)c2)N(Cc2ccccc2)C3=O)c1 9124113 CQMOGGNNCDXFLA-XMMPIXPASA-N 425.488 4.850 0 40 IJAB Cc1ccc2c(c1)CCCN2C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9171821 WHNCHBHBAOLITJ-UHFFFAOYSA-N 444.560 4.966 0 40 IJAB O=C(CSc1nc2ccccc2o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9254007 XNFVTHNHBNOJJR-UHFFFAOYSA-N 438.530 4.986 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccco1 9410417 MNKXZELRLBDQRL-DHZHZOJOSA-N 435.911 4.547 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2nc(Cl)ccc2Cl)cs1 9646270 MBZNPDOLXUSFEJ-UHFFFAOYSA-N 436.320 4.692 0 40 IJAB C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)c2ccccc2[C@H]1c1cn(C)c2ccccc12 9668407 OKHUIZGOHVROBC-GYCJOSAFSA-N 427.479 4.890 0 40 IJAB COc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1N1CCCCC1=O 10221000 PMTYIZHCAXIKRK-UHFFFAOYSA-N 437.721 4.880 0 40 IJAB C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCC[C@@H](c5nnc6n5CCCCC6)C4)cc3c2C1 11546691 BKAMMNOWSUPWRZ-PKOBYXMFSA-N 431.584 4.630 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1 12530687 ZSVPHYHGOFSCQM-UHFFFAOYSA-N 445.592 4.520 0 40 IJAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nc(-c2ccccc2)cs1 12788265 GOIJNNXOPUXTJJ-UHFFFAOYSA-N 428.579 4.968 0 40 IJAB CC(=O)c1ccc(OCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1 12814165 KFALPXHWGKVBRW-UHFFFAOYSA-N 428.941 4.937 0 40 IJAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cc(C2CC2)nn1-c1ccccc1 12824237 HEFFAXZODCBDLD-UHFFFAOYSA-N 429.442 4.759 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NC4CC(C)(C)NC(C)(C)C4)c(C)c3cc2c1C 12882862 UCPJIFLMFHPIQF-UHFFFAOYSA-N 438.568 4.741 0 40 IJAB biogenic CC(C)C(=O)Nc1cccc(CNC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c1 13019158 YEZPWVCNHUTDOS-UHFFFAOYSA-N 448.420 4.555 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cccc(Cl)c2)cc1 13940797 LDWPPLCZMSIOOH-UHFFFAOYSA-N 447.000 4.850 0 40 IJAB CCOc1cc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O 13995374 CLPYRVOXZVNWJF-RBZFPXEDSA-N 427.501 4.587 0 40 IJAB COc1ccc(N2C(=O)CN(c3ccccc3OC)C(=O)[C@@H]2c2ccc(C(C)C)cc2)cc1 15412417 YNIOJCBXGPZAGH-SANMLTNESA-N 444.531 4.948 0 40 IJAB COc1ccc(-c2nc(CC(=O)Nc3nnc(C4CCCCC4)s3)cs2)cc1OC 16723404 DQHQYLFXYNRNPB-UHFFFAOYSA-N 444.582 4.908 0 40 IJAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2Cl)N2C(=O)[C@@H](C)SC2=N1 16733896 IFFCNASMZGPEQY-BZNIZROVSA-N 427.353 4.841 0 40 IJAB COc1cccc(C(=O)Nc2nc(-c3ccc(Br)s3)cs2)c1OC 16960753 VFWRAWKRJJMAAB-UHFFFAOYSA-N 425.329 4.904 0 40 IJAB O=C(c1csc(-c2ccccc2)n1)N1CCN(Cc2ccc(Br)s2)CC1 18111831 RMOIYWQBKZNFJZ-UHFFFAOYSA-N 448.411 4.592 0 40 IJAB O=C(OCc1csc(-c2cccs2)n1)C1CCN(C(=O)Nc2ccccc2)CC1 18772861 NBWSGJMSKWUUCH-UHFFFAOYSA-N 427.551 4.859 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)Cc3ccccn3)cc2n1 19083820 RHXWNMQKZSLIPH-KRWDZBQOSA-N 445.489 4.737 0 40 IJAB CCCCN(CCN1C[C@H]2CC(Cl)=CC[C@H]2C1)CN1C[C@H]2CC(Cl)=CC[C@H]2C1 19327724 FUPHRLAFWMRUCX-UWHLTILDSA-N 426.476 4.975 0 40 IJAB CCCN1CCN(Cc2ccncc2)C[C@@H](Cc2ccccc2-c2ccccc2OC)C1=O 19503254 AQMOPDIZYIEXGN-XMMPIXPASA-N 443.591 4.670 0 40 IJAB CNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)CCc2ccccc2)C1 19591436 BOSDUPQKFCTMRQ-AREMUKBSSA-N 432.589 4.555 0 40 IJAB CCc1nn2c(nnc3c(=O)n(-c4ccc(C(C)=O)cc4)ccc32)c1-c1cccc(Cl)c1 22610689 MWENSOPUESELCM-UHFFFAOYSA-N 443.894 4.514 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CN(C)C[C@H]4COc5ccccc5O4)[nH]c(=O)c23)cc1 23955888 LXTQZGWCNFJXDI-SFHVURJKSA-N 447.560 4.540 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1C(=O)N1CCCCC1 26116075 ZDWVPDCBXUREDR-UHFFFAOYSA-N 439.002 4.797 0 40 IJAB CSc1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116576 WMSOFQWADZLCSC-UHFFFAOYSA-N 436.624 4.557 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 30942500 ULDYQHIUMJDRLN-GOSISDBHSA-N 427.976 4.719 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1C 31986972 APCUZYKGGKNOFQ-UHFFFAOYSA-N 428.467 4.646 0 40 IJAB CSc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCCCC3)cc2)cc1 33170755 QOFNFRAPLMKODU-UHFFFAOYSA-N 434.565 4.911 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)COc4cccc(C)c4C)cc3)cc(=O)n2o1 35429512 CNJHGUFIWACCSJ-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB CC(C)(C)OC(=O)NC1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1 36619572 UHDKASVVVFRQCY-UHFFFAOYSA-N 428.480 4.717 0 40 IJAB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Br)cc2)cc1 59502191 ZSEXHTMZPCDAGO-UHFFFAOYSA-N 449.304 4.658 0 40 IJAB CCOc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67292842 CYHJBEKPRVSWAI-HGFVNXKRSA-N 426.900 4.626 0 40 IJAB COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4cc(F)ccc4F)ncnc23)cc1 71328153 DJIWVVYWVGYVCL-UHFFFAOYSA-N 426.448 4.643 0 40 IJAB CCn1c(CNC(=O)c2sc3ccccc3c2[C@@H]2CCN(C(C)=O)C2)nc2ccccc21 72352602 HDBQXODTGSAZFN-QGZVFWFLSA-N 446.576 4.537 0 40 IJAB O=S(=O)(N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1ccc(Cl)cc1C(F)(F)F 95953832 MJEZNMIOCCMIBI-RDJZCZTQSA-N 437.842 4.697 0 40 IJAB Cc1ccsc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 205768819 ITAMXGUJEYHPBU-RIYZIHGNSA-N 441.315 4.898 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H](C)c1ccc(C)c(C)c1 219163460 DTCXAYLVWFUMBQ-LJQANCHMSA-N 434.561 4.665 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220196288 RADRQNOSLBXIKK-AWEZNQCLSA-N 442.503 4.623 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220674080 BCGMRFDDFFNCKD-GOSISDBHSA-N 445.368 4.575 0 40 IJAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 222991045 XACSTZVQCKKPAB-FGZHOGPDSA-N 435.549 4.901 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1 223123724 JHHDOGNYTQOQSO-ROUUACIJSA-N 448.966 4.807 0 40 IJAB CCc1ccc([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 223234501 VOIJBKVSNJSDGX-KRWDZBQOSA-N 437.005 4.634 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223703451 IPOAXGQRVFNHBN-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccc(F)cc3)c(Cl)c2)cc1 224093878 CQCRDCPHGMEMBO-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB CC(C)(Cc1ccccc1)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224182904 LQZUKZWSMATJCY-UHFFFAOYSA-N 442.968 4.892 0 40 IJAB CC(C)CCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224246499 NWSLBUMWBNWDGJ-UHFFFAOYSA-N 429.369 4.594 0 40 IJAB CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1NC(=O)C(C)C 224351917 UQFNJUSSNPJLMZ-UHFFFAOYSA-N 447.409 4.788 0 40 IJAB Fc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1 224427349 KYYKDGMVYNGEGU-XZOQPEGZSA-N 429.524 4.643 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224540778 ZSTLPPDRXCQVMR-XMMPIXPASA-N 438.612 4.869 0 40 IJAB COC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 224941732 LCKIRMJYNSILOB-UHFFFAOYSA-N 443.135 4.669 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC)cc1 225568441 OSKVIUSOUFWZHK-HHHXNRCGSA-N 442.603 4.876 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 225639283 VYRPLKLRGQDHNC-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)c1 225640744 ZFQKFSVZYQDDRG-RTWAWAEBSA-N 436.606 4.761 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccccc2C)cc1 225763832 MAOFNGXCBZQNDC-UQRWVXEISA-N 434.561 4.720 0 40 IJAB C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccccc2Cl)n1 225936626 PNNBEGIDSSAOQD-MRXNPFEDSA-N 445.036 4.596 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(Cl)cc3C)cc2)cc1 225984150 CHXPSMHEOGEHBC-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1 257294246 QTEWMDZCIVBELA-UHFFFAOYSA-N 425.897 4.539 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccccc2)cc1 408622760 RAVKXYJESZZTPT-UHFFFAOYSA-N 438.549 4.616 0 40 IJAB Cc1c(NC(=O)COC(=O)CCC(=O)c2ccccc2)ccc(Br)c1Cl 408667250 PXMIJNJHQXZIEE-UHFFFAOYSA-N 438.705 4.556 0 40 IJAB c1ccc2c(c1)CC1(CCOCC1)[C@@H]2NCCCN[C@@H]1c2ccccc2CC12CCOCC2 575791525 ZSEXJSUHDPIFFZ-KAYWLYCHSA-N 446.635 4.744 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2cn(C)nc2c(=O)n1CC(C)C 1565519520 VSOBLAFUYWINOA-UHFFFAOYSA-N 443.960 4.695 0 40 IJAB Cc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 665323 FNMUYZHVHLFYEC-OAHLLOKOSA-N 431.330 4.536 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccc(C)cc2)c1C 871349 VJHIHQJNDUEIAH-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3N2)cc1 900606 VCAKXPVLWFNIEB-VQTJNVASSA-N 425.483 4.873 0 40 IJAB COc1ccc2cc(CN(Cc3cccnc3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1327579 PWBIVDHQNFZBKY-UHFFFAOYSA-N 448.910 4.819 0 40 IJAB CCOC(=O)CCc1c(C)c2ccc(OCc3cccc(Br)c3)cc2oc1=O 2148119 NLTKDESKTIOUBB-UHFFFAOYSA-N 445.309 4.939 0 40 IJAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1 2418226 YSKHOXNIMBDHCH-QHCPKHFHSA-N 447.437 4.868 0 40 IJAB O=C(Nc1cnn(Cc2ccccc2)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769257 JTVZORFLBTTZCU-UHFFFAOYSA-N 444.445 4.831 0 40 IJAB O=C(CCCSc1ccccc1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 3422430 PAONZMLLJUHGKT-UHFFFAOYSA-N 448.544 4.856 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)cc1 3515523 USVVKWRTLSEAIW-LLVKDONJSA-N 441.119 4.820 0 40 IJAB COc1ccc(S(=O)(=O)NCCCc2cn(Cc3ccccc3)c3ccccc23)cc1 3765538 BRVHUUHLHAQLCW-UHFFFAOYSA-N 434.561 4.609 0 40 IJAB CCOc1cc(/C=C2/SC(=N)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 6498116 XDVOPDVDSGWZQX-XDHOZWIPSA-N 446.956 4.952 0 40 IJAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(OC)cc(OC)c2)cc1 8769050 IJLKONOWNUTPOM-UHFFFAOYSA-N 431.444 4.942 0 40 IJAB biogenic COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2cccc(C)c2)CC1=O 8828148 HFKQHNVHMSPXFX-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1 8829327 CVAVBGGSBZYRIH-UDWIEESQSA-N 426.428 4.571 0 40 IJAB aggregator CCCc1oc2cc(C)c(NS(=O)(=O)c3ccc(OC)cc3)cc2c1C(=O)OCC 8870350 HNFYGDLTYADSOU-UHFFFAOYSA-N 431.510 4.680 0 40 IJAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)c1 9225735 LKELOVXZPJOTNX-VWLOTQADSA-N 432.520 4.922 0 40 IJAB CCc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(OC)ccc3OC)c3ccccn23)cc1 9316753 CAZLXDBYKNQJJP-UHFFFAOYSA-N 443.503 4.584 0 40 IJAB CCCn1c(NC(=O)c2cc(Br)c(OCC)c(OC)c2)nc2ccccc21 9465341 XHACOMKGPIDJIU-UHFFFAOYSA-N 432.318 4.868 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2C2CC2)c1C 9669575 OUXDCDVGEGQFMU-CQSZACIVSA-N 428.583 4.776 0 40 IJAB COc1ccccc1N(Cc1coc(-c2cccs2)n1)S(=O)(=O)c1cccs1 9729976 XSUIHAILPNXNDN-UHFFFAOYSA-N 432.548 4.869 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)CCc3ccccc3)nc12 9829781 OHZHOWQGMFDRBU-UHFFFAOYSA-N 433.533 4.875 0 40 IJAB O=C(CSc1ncnc2ccccc12)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9865343 ZFGJEVXAAVUZHA-UHFFFAOYSA-N 449.557 4.788 0 40 IJAB Cc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(Cc3ccc(F)cc3)C2=O)c1 9934136 ODDMBFUFZPYDGI-JOCHJYFZSA-N 431.467 4.500 0 40 IJAB Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)sc2cccc(F)c12 10217108 KELOQYYBZHPONE-UHFFFAOYSA-N 440.496 4.568 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Cl)c1)N(CCCN(C)C)C3=O 10233082 CLLRQVWFRWABCS-FQEVSTJZSA-N 445.346 4.905 0 40 IJAB Cc1cc(Br)c(NC(=O)CN2CCc3sccc3C2)c(Br)c1 10341138 HKZZKZUEPPHPJN-UHFFFAOYSA-N 444.192 4.578 0 40 IJAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nc(C2CC2)nc2ccccc12 10946947 ICZBJQWEHCMHDK-UHFFFAOYSA-N 437.565 4.665 0 40 IJAB COc1ccc(CCNC(=O)c2cnc3c(c(C)nn3-c3ccc(C)cc3)c2Cl)cc1 11665724 BXJMIWWTWRZMDR-UHFFFAOYSA-N 434.927 4.672 0 40 IJAB COc1ccc2nc(-c3ccc(F)c(NC(=O)c4ccccc4C(F)(F)F)c3)cn2n1 11693537 QTFQFGKMBHPNHQ-UHFFFAOYSA-N 430.361 4.815 0 40 IJAB O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1cccc(Cl)c1 12376077 RPVBSJDYBSJVQC-NRFANRHFSA-N 449.860 4.560 0 40 IJAB COc1ccc(C(=O)N2N=C(c3ccccc3OC)C[C@H]2c2ccc3nccnc3c2)cc1 12422083 RSGIAMWOTGXHFQ-DEOSSOPVSA-N 438.487 4.639 0 40 IJAB CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccs2)cc1 12492540 CCBIDGAWFNBRHE-UHFFFAOYSA-N 432.545 4.989 0 40 IJAB CCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1 12637327 FZYOGONFDZTSKL-FQEVSTJZSA-N 440.544 4.542 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)o2)c1 12674058 ZDBUNZGWYPKKPA-NXTQRVMMSA-N 441.597 4.770 0 40 IJAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 12758197 IISUHWVWSIPBNP-XHBUVVKHSA-N 436.581 4.536 0 40 IJAB COc1ccc(CNC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1 12878815 PLNAVWYUIHWIHH-UHFFFAOYSA-N 444.969 4.528 0 40 IJAB Cc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(OCc2ccccc2)cc1 12955635 JVYOABIGPXAJTQ-UHFFFAOYSA-N 439.437 4.989 0 40 IJAB C[C@@H](C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1)N1C(=O)c2ccccc2C1=O 13017602 XXDKXMJDYDNCCZ-JTQLQIEISA-N 446.315 4.740 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Oc2ccccc2C(=O)Nc2ccccc2)c1C 13112299 YOPCDHXAUCYQNN-QGZVFWFLSA-N 434.492 4.711 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccccc1Sc1ccccc1 13583286 AWLLMVOXUQUIJD-UHFFFAOYSA-N 426.563 4.649 0 40 IJAB CCn1c(SCC(=O)N2N=CC[C@H]2c2ccccc2)nnc1-c1ccc(Cl)cc1 13591398 GZDDJMFBMPHJGC-SFHVURJKSA-N 425.945 4.670 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 14024216 QORZVPFADBVLRA-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB C[C@H]1CSC(N(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2)=N1 14180138 UIAYJRXHLGRPFU-YHVDPYDOSA-N 437.956 4.518 0 40 IJAB O=C(CSCc1ccc(F)cc1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 14801546 NZSZDMIJRKRQAA-UHFFFAOYSA-N 447.535 4.524 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1 17098423 AZXNAGJWCFRBPH-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)CC2CCCC2)C1 19579000 KBUBZVUWQDUCGA-MHZLTWQESA-N 433.596 4.568 0 40 IJAB COCc1ccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)cc1 19687468 CRYWBKDIHXIWJH-QHCPKHFHSA-N 448.542 4.863 0 40 IJAB Cc1cc(C)n2ncc(C(=O)N3CCC[C@@H]3c3ccc(Cc4ccc(Cl)cc4)cn3)c2n1 19687864 WYQQAQKCPADBBI-HSZRJFAPSA-N 445.954 4.963 0 40 IJAB Cc1nc([C@@H]2CCCCN2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccc1 19703793 ZWYGQWGGNWOVJW-DEOSSOPVSA-N 426.564 4.992 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)cc(C)c1)S2 20445856 OMANPMKCCGHYRA-PMACEKPBSA-N 441.988 4.899 0 40 IJAB COc1cccc(C(=O)Nc2cc(OC)c(OC)cc2-c2nc(-c3ccccc3)no2)c1 20733914 NPMLWYUJNZMXJR-UHFFFAOYSA-N 431.448 4.682 0 40 IJAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(Cc2cccc3ccccc23)CC1 20738743 ILWZBQMRNKDFCE-DEOSSOPVSA-N 433.939 4.918 0 40 IJAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1cc(C)n(CCc2cccs2)c1C 21979049 KCFQVNQABAJIRS-UHFFFAOYSA-N 446.956 4.693 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22428036 RQXFAIWTYGVWSZ-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)C2CCCCC2)CC1 23181725 GBYSIDGCWDOYHF-NTKDMRAZSA-N 441.641 4.705 0 40 IJAB Cn1ccnc1[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccc(F)cc1 23777808 QIEOSYFJKPYGPH-JOCHJYFZSA-N 449.507 4.578 0 40 IJAB Brc1cccc(OCCSc2nnc([C@@H]3COc4ccccc4O3)o2)c1 26436077 LEFQLHJEDJUNPM-INIZCTEOSA-N 435.299 4.516 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccncc2)c1 28047393 OLAGUHWKOIHWBK-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C1/C(=C/C=C/c2ccccc2)S[C@@]2(C(=O)Nc3ccccc32)N1c1ccc(O)cc1 32598124 YDTYFMLGIPQDHA-ASXRHWMQSA-N 426.497 4.874 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 33040219 TXNBPJKUKNZQBR-VWLOTQADSA-N 433.527 4.645 0 40 IJAB COc1cc(OC)c(NC(=O)CSCc2cc(=O)c3cc(C)cc(C)c3[nH]2)cc1Cl 33064063 DNVFJFQIBVFYJS-UHFFFAOYSA-N 446.956 4.687 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1cccc(F)c1 35291135 VEVADPSJLXYRAP-GOSISDBHSA-N 446.935 4.633 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C(=O)Cc1c[nH]c2ccccc12)C1CC1 35314385 SQUQMPLYEUSCGU-SANMLTNESA-N 445.563 4.597 0 40 IJAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCCCN1C(=O)c1cccs1 40051009 LOFUDGJBWKAGRC-SFHVURJKSA-N 428.941 4.973 0 40 IJAB CC(C)(C)c1ncc(C(=O)N2CCC[C@H]2C(=O)Nc2cc(Cl)cc(Cl)c2)s1 65475660 GBKVBUJBSFHODO-AWEZNQCLSA-N 426.369 4.991 0 40 IJAB COc1ccc(C(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)cc1OC 67206935 GIPMNTFKQYIDOF-UHFFFAOYSA-N 445.338 4.898 0 40 IJAB Cn1c(C(=O)N2CCC[C@@H]2c2cccc(Nc3nncs3)n2)cc2cc(Cl)ccc21 72375443 FLZMMIJFMKTPST-QGZVFWFLSA-N 438.944 4.799 0 40 IJAB Cc1cccc([C@@H]2CCCN2C(=O)C(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)c1 78648519 KXUGMQXVJGPYRH-FQEVSTJZSA-N 442.441 4.502 0 40 IJAB COc1cc([C@H](NC(=O)Cc2ccc3c(c2)CCCC3)C(F)(F)F)cc(OC)c1OC 95466233 WSKZOAROTGMYRS-QFIPXVFZSA-N 437.458 4.554 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 102081770 IHDHCYNVIBOMEP-YXXDYIONSA-N 435.351 4.522 0 40 IJAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 102518705 OFUAIQYDTHGBIH-JPMIEVGJSA-N 449.506 4.808 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccc(C)c(C)c1 220003644 FFCHMNJSYPSGKA-QHCPKHFHSA-N 428.598 4.605 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 222607065 QUJYOIRCUQRMFR-QPPBQGQZSA-N 438.612 4.755 0 40 IJAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1Cl 223309013 JKTFNPFZYZIRAW-UHFFFAOYSA-N 425.934 4.758 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1NS(=O)(=O)c1ccc(Cl)cc1 224052660 KMVOQSZWZFEWDQ-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)CC1 224066361 YFXHENVIFZLRNQ-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225497541 GWSDHHDUHWVYCD-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 225497671 RVHISPNCVJODCX-XMMPIXPASA-N 432.589 4.555 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225545475 CIZDDXMPIDYLTN-GHTZIAJQSA-N 430.976 4.749 0 40 IJAB CC[C@@H](NC(=S)Nc1ccc(Br)c(C)c1)c1ccc(S(C)(=O)=O)cc1 225723589 YDOBWWWWFFLYCB-QGZVFWFLSA-N 441.416 4.599 0 40 IJAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCc3ccccn3)CCOCC2)cc1 257222559 DTSQGUZILIYJCI-UHFFFAOYSA-N 434.511 4.552 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)c2ccc(OC)c(OC)c2)cc1 408625040 HVVPMCNALOSYQR-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB Cc1ccc(-c2csc(NC(=O)Cn3nc(COc4ccccc4)oc3=S)n2)cc1 409154129 JTSABPMMEXEESL-UHFFFAOYSA-N 438.534 4.855 0 40 IJAB Cc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409169306 XAJFEBLZBABXCF-UHFFFAOYSA-N 449.016 4.991 0 40 IJAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCc2ccc3ccccc3c2)C(=O)N(C)C1=O 409372474 ZITZOLIDBDAOFY-UHFFFAOYSA-N 449.507 4.586 0 40 IJAB Cc1nc([C@H]2CCCN(CCc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccccc1F 585166177 KXDOBQKBOIPUNN-QFIPXVFZSA-N 446.570 4.836 0 40 IJAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 585261856 VVFACWPHCLGONG-NRFANRHFSA-N 443.526 4.789 0 40 IJAB COc1ccccc1N1C[C@@H](C(=O)N2CC[C@H](c3ccccc3)c3ccccc32)CC1=O 1615055181 IISFYXPZWHMOAF-LEWJYISDSA-N 426.516 4.617 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCO[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 1848355621 UMAORMFNCUYUHS-VWLOTQADSA-N 445.950 4.950 0 40 IJAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4nc5c(s4)CCCC5)c23)C1 928904 YDEXNNKPWXNSPT-LLVKDONJSA-N 430.624 4.882 0 40 IJAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1Br)OCO3 929880 PEIBEIZMAHCKOK-UHFFFAOYSA-N 431.311 4.765 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)cc1 1377408 LPFLNHQMCDDAFF-UHFFFAOYSA-N 426.567 4.875 0 40 IJAB COc1cccc(Sc2nc(S(=O)(=O)Cc3ccc(C)cc3)nc3c2CCCC3)c1 1403603 CDVUDFZZNAEQAP-UHFFFAOYSA-N 440.590 4.798 0 40 IJAB Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(=O)OC(C)C 2082462 QFASAZCFUKOSCM-DHZHZOJOSA-N 433.501 4.978 0 40 IJAB CCCCn1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc3cccc(C)c3nc21 2604883 VZWLGASWSLDZNM-UHFFFAOYSA-N 448.523 4.971 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NC(=O)COc2cccc(C(F)(F)F)c2)c1 2658458 ZMHZQZIZFGMUDJ-UHFFFAOYSA-N 444.409 4.984 0 40 IJAB Cc1ccn([C@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1 2731509 BQDVWLXUXMICGG-GFCCVEGCSA-N 434.356 4.948 0 40 IJAB CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2F)cc1 3024758 CGBXINJXNCBEGZ-UHFFFAOYSA-N 438.524 4.953 0 40 IJAB Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1 3136424 SSGFBFOABAHLEO-MRXNPFEDSA-N 430.788 4.716 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 3343790 KFNAWWUFIQYLQD-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)n1C1CCCCC1 6140800 AHSAPUAAKJKMJC-UHFFFAOYSA-N 428.602 5.000 0 40 IJAB CC(C)CCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789814 CERDYJKHTQAUCM-IBVKSMDESA-N 449.982 4.899 0 40 IJAB biogenic CSc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 8810750 BQMNLBRPOMAILI-UHFFFAOYSA-N 434.489 4.740 0 40 IJAB O=C(Nc1cc2c(cc1Br)OCCO2)c1cc(C2CC2)nc2ccccc12 9349190 ZKVJLBXEAOQQFF-UHFFFAOYSA-N 425.282 4.898 0 40 IJAB Cc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1Cl 9414940 OKDGYOXNRFNVOK-UHFFFAOYSA-N 427.892 4.623 0 40 IJAB CSCC[C@H](NC(=O)c1cc2c(nc3sccn32)s1)c1nc2ccccc2[nH]1 9459840 AWSJNMNAXOCLIB-ZDUSSCGKSA-N 427.580 4.711 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)c1ccccc1 9580474 AMFFRMMZRBLSRO-MSOLQXFVSA-N 444.557 4.740 0 40 IJAB CN(C(=O)CSc1nnc(-c2ccco2)o1)[C@]1(c2ccccc2Cl)CCCCC1=O 9619820 BEXZRYGXDWYHBS-NRFANRHFSA-N 445.928 4.572 0 40 IJAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3)n2C)c2ccccc2)c1 9633203 OZQWRAGMTCDBRO-NRFANRHFSA-N 430.533 4.963 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10111881 KQDLBQTZAGLASY-INIZCTEOSA-N 437.005 4.589 0 40 IJAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1 10187518 BEAYRTUGDDVBRM-UHFFFAOYSA-N 436.558 4.855 0 40 IJAB C[C@@H]1CCCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)C1 10541758 KVCSVWPZYWGZGM-WAIKUNEKSA-N 428.985 4.986 0 40 IJAB CCOc1ccc(C(=O)N[C@@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C(C)C)cc1 11072677 HRNLXAONHIGIFD-RUZDIDTESA-N 445.563 4.637 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)c(Cl)c2)[C@H](c2ccc(Br)cc2)NC(=O)N1 12564114 ZZUDZZWXJRZEIY-KRWDZBQOSA-N 434.721 4.678 0 40 IJAB COc1ccc2occ(/C=C(\SCC(=O)O)c3nc4ccccc4s3)c(=O)c2c1 12634236 DRCJVPUZZHXKSC-LSCVHKIXSA-N 425.487 4.727 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)o2)cs1 12749505 KEWZZSVWVFOEMR-UHFFFAOYSA-N 427.526 4.666 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1 12793300 QWTBJGCGYIQVHR-UHFFFAOYSA-N 436.577 4.560 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccc(F)cc4)CC3)cc2)c1 12843158 LOXSDZDZMSKXAE-UHFFFAOYSA-N 447.554 4.782 0 40 IJAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)c1ccc2c(c1)-c1ccccc1C2 12847897 ZWODNPHQKVUBFN-NDEPHWFRSA-N 436.511 4.614 0 40 IJAB Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12997304 QXFUFDJJMGYMHG-SXYIGIQMSA-N 445.401 4.903 0 40 IJAB CCCCOc1ccc(/C=C/C(=O)NS(=O)(=O)c2cc(C)c(C)c(C)c2)cc1OCC 13129045 WXXXZPAYPHEMDM-ZRDIBKRKSA-N 445.581 4.708 0 40 IJAB CCn1c(SC)nnc1C1CCN(CC(=O)N(c2ccccc2)c2ccccc2)CC1 13565093 WOHVVUCXZIURKY-UHFFFAOYSA-N 435.597 4.564 0 40 IJAB O=C(c1c(Cl)cccc1Cl)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1 13967520 YGVRZDKWYHLJFT-UHFFFAOYSA-N 432.134 4.898 0 40 IJAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O 15397487 TZILNWQXFLEQID-AREMUKBSSA-N 439.471 4.506 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2OC(F)F)cc1 15602074 XROQXFVRZZSTHN-UHFFFAOYSA-N 440.402 4.547 0 40 IJAB COC(=O)c1ccc([C@@H]2N=C(O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1 15947315 KSIHBDUIWAKGBP-OAQYLSRUSA-N 433.533 4.522 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)s2)cc1 17028416 RWBGYCMGMBWLIJ-UHFFFAOYSA-N 449.985 4.715 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc(C(=O)O)ccc1Cl 17096663 HDFIZHAKCADUSA-ZZXKWVIFSA-N 429.712 4.871 0 40 IJAB O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCC2 17098115 PQKVJJPCDREGHA-HZPDHXFCSA-N 432.586 4.519 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 18210438 ZBUGVSRIXXTQOJ-KDOFPFPSSA-N 430.386 4.524 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)NCc2cccs2)c1 19170196 VMUYCSAXFRTBOS-UHFFFAOYSA-N 441.361 4.786 0 40 IJAB O=C(N[C@@H]1CCCc2c1cnn2Cc1cccc(Cl)c1)c1cccc(N2CCCC2=O)c1 19293447 KBSBSACOZCUDEU-JOCHJYFZSA-N 448.954 4.519 0 40 IJAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)C3CCCCC3)nc2s1 20583255 OABNRMHREWUSHI-UHFFFAOYSA-N 442.610 4.915 0 40 IJAB CCS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)cc1 22311956 VVXSJYLTDWIJAE-UHFFFAOYSA-N 441.534 4.614 0 40 IJAB Cc1ccc([C@@H](C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)o1 23955704 IWLXGMNJERNEGH-GDBMZVCRSA-N 426.586 4.723 0 40 IJAB Cc1cc(C)c(C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 26780632 JFKBSVVJEGXVBR-MHZLTWQESA-N 444.619 4.759 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccncc3)nn1-c1cccc(Cl)c1)C2 31818643 KWIKMFGKLIHLOO-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB O=C(NCCCOC1CCCCC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32748269 GYQBNNCSWLOMQH-UHFFFAOYSA-N 447.929 4.826 0 40 IJAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1SCC(=O)N1CCCC1 32967326 CZPHTWOAUNVBHA-UHFFFAOYSA-N 437.392 4.980 0 40 IJAB O=C(Nc1ccccc1Br)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 40128116 VZAMIKPUXOMWMR-GFCCVEGCSA-N 428.252 4.718 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1F)[C@@H]1Cc2ccccc2O1 40154982 QUIFINMMCYXHEL-LEWJYISDSA-N 426.285 4.798 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4ccc(C)c(F)c4)cc3)cc(=O)n2o1 41089724 PGCHDNYPRDHXSU-UHFFFAOYSA-N 438.484 4.980 0 40 IJAB Cc1nnc2sc(-c3ccccc3NC(=O)c3cc(Br)ccc3Cl)nn12 57313490 DFDQAKRCTBGFKJ-UHFFFAOYSA-N 448.733 4.829 0 40 IJAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(C)c2C)=N1 57401775 YYKHUGLBDWFSEB-UHFFFAOYSA-N 430.961 4.713 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 57428643 QSIOTFXOXRVXSK-HNNXBMFYSA-N 445.585 4.778 0 40 IJAB C[C@@H](CN1CCOCC1)N(Cc1ccccc1)C(=O)Nc1ccnc(Oc2ccccc2)c1 78937673 ICULMWXSNVDWAV-NRFANRHFSA-N 446.551 4.629 0 40 IJAB O=S(=O)(Cc1ccccc1)N1CC[C@@]2(CCN(Cc3ccc(-c4ccccc4)cc3)C2)C1 96071133 XIVFHMSBNMZJKA-HHHXNRCGSA-N 446.616 4.781 0 40 IJAB O=C1C[C@@H](c2ccc(F)cc2F)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96116059 BLHOCPCSVSHPNF-HNNXBMFYSA-N 436.366 4.590 0 40 IJAB biogenic CCCCCn1c(=O)c(C(=O)Nc2ccccc2Br)c(O)c2ccccc21 100536998 UULBSMDCTWMBLR-UHFFFAOYSA-N 429.314 4.912 0 40 IJAB CCOc1cc(/C=C2/NC(=S)N(Cc3ccccc3Cl)C2=O)cc(Cl)c1OC 102912757 UZRGYVYUKDJGNT-CXUHLZMHSA-N 437.348 4.659 0 40 IJAB CC1(C)[C@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1c4c(ccc5ccccc45)[C@@H]3[C@H]3C=C[C@@H]31)C2 104294023 BBDWXPQPWRNZJE-RFVFFKLVSA-N 439.559 4.660 0 40 IJAB CC[C@@H](C(=O)Nc1c(C)cccc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220690848 IDUDDMJQQYVUJB-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2cccc(Cl)c2)no1 223347281 RBOCFYBUIREZCS-HXUWFJFHSA-N 425.916 4.743 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223807564 UNXTUEJSHLUMHE-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 223826495 YPPNEHRYXJNGLA-HXUWFJFHSA-N 430.614 4.907 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1C 224039098 AHSMBEAFACMMBS-SFHVURJKSA-N 430.976 4.668 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)CCc3ccccc3)c2)cc1 224148327 SMDROYOWLSBAGE-FQEVSTJZSA-N 436.577 4.571 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 224269442 ZPWRSELAWVEANP-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224351600 JYRRYBMEXIKLEV-LJQANCHMSA-N 425.331 4.619 0 40 IJAB CCc1ccccc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224431278 CKVFXBYRFCRDHK-UHFFFAOYSA-N 442.968 4.975 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 224556830 OBOQLCTYQVZLBA-OAQYLSRUSA-N 449.016 4.774 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1c(Cl)cccc1Cl)S(C)(=O)=O 224927918 HCKABAAWKJSTBS-OAHLLOKOSA-N 437.433 4.872 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1F 225065370 BNNFAUNSFKPGDQ-QHCPKHFHSA-N 440.559 4.769 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(C)c1 225231647 RVXSIYLYKUEWMM-SFHVURJKSA-N 445.401 4.634 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2ccc(C)cc2C)cc1OC 225840371 DBURXVYNYFYYQC-OSVNEOKWSA-N 448.519 4.562 0 40 IJAB Cc1nc2ccccn2c1-c1nnc2sc(COc3ccc(Cl)cc3Cl)nn12 227143507 KMXUAOSQCXCRAI-UHFFFAOYSA-N 431.308 4.695 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cc(C)nc3onc(C)c23)o1 257203090 AOQNVECKMBRQBQ-FQEVSTJZSA-N 446.507 4.794 0 40 IJAB Cc1ccc2c(CC(=O)N3CCCC[C@@H]3c3n[nH]cc3C(=O)N3CCCCCC3)coc2c1 257329604 XKSAWTSWOJHXQI-JOCHJYFZSA-N 448.567 4.777 0 40 IJAB O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 261828142 BDVFQIOWTQUFQE-CHQSNSNVSA-N 426.491 4.734 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)cc1 408670827 JLXIASFHMWPKSF-FCJDFRRUSA-N 428.532 4.765 0 40 IJAB CCCCc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)cc1 408675021 FXOBHNYRELRDIO-UHFFFAOYSA-N 444.597 4.901 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1cccc(C)c1 409141827 KIEIVQXUJDRYOI-UHFFFAOYSA-N 438.553 4.569 0 40 IJAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409190368 XUBOUBHKHSERLL-RGPAXGPHSA-N 425.440 4.659 0 40 IJAB COc1cc(/C=C\C(N)=O)cc(Br)c1OCc1ccc(Cl)cc1Cl 409416208 GLQJWMJQNIAXPZ-DJWKRKHSSA-N 431.113 4.842 0 40 IJAB Cc1nc2cc(C(=O)N3C[C@H](c4ccccc4)[C@@H]4COCC[C@@H]43)ccc2n1-c1ccccc1 557563516 MNABSXVMBAJZDF-USZFVNFHSA-N 437.543 4.979 0 40 IJAB COC1CCC(Cc2cccc(-c3cccs3)c2)(C(=O)NC2CCN(C)CC2)CC1 643551099 WVZJUTGFVDTKNT-UHFFFAOYSA-N 426.626 4.743 0 40 IJAB O=C(NC[C@@H](Cc1ccccc1)c1ccccc1)NC[C@H]1CCN(c2ccccc2F)C1 1632395489 UYMRKRLAJPIGRR-ISKFKSNPSA-N 431.555 4.978 0 40 IJAB CCOc1cc(CNc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C 679371 IQONWZHODANIIE-UHFFFAOYSA-N 435.362 4.753 0 40 IJAB Cc1cccc2cc(CN(Cc3ccco3)C(=S)NCCc3ccccc3)c(=O)[nH]c12 1224269 COTQSKVBQKNYHM-UHFFFAOYSA-N 431.561 4.549 0 40 IJAB Cc1cccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 1268397 KFQAZCRJMRXJCR-UHFFFAOYSA-N 437.487 4.506 0 40 IJAB Cc1ccc(Cl)cc1N1CCN([C@H](c2cccs2)c2nnnn2C2CCCC2)CC1 1328330 AQTZSRWMEAWTBP-OAQYLSRUSA-N 443.020 4.723 0 40 IJAB Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccc(Cl)cc3)CC2)c(Br)c1 1336486 LHLVTDGFXMYJTL-UHFFFAOYSA-N 449.776 4.944 0 40 IJAB COC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc(C)cc2)S1 2404591 QUMRGUMSXLLHFN-QFIPXVFZSA-N 439.562 4.720 0 40 IJAB Cc1ccnn1[C@H](C)c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1 2731230 CFOAOTRCZZJCNG-GFCCVEGCSA-N 434.356 4.948 0 40 IJAB CN1CCN(c2ccc(-c3ccnn3C(=O)Nc3ccc(Cl)cc3Cl)cc2)CC1 3016081 MBOZWLOZLGQXTI-UHFFFAOYSA-N 430.339 4.689 0 40 IJAB CCOc1cc(/C=C2/SC(=N)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C 6498120 HKGHSFLSEQPQNR-XDHOZWIPSA-N 446.956 4.952 0 40 IJAB NC1=C(C(=O)Nc2cccc(F)c2)S[C@@H]2N=C(C(F)(F)F)C=C(c3ccccc3)[C@H]12 8742186 NICXPUZJHLHPHP-UZLBHIALSA-N 433.430 4.724 0 40 IJAB COc1ccc(OCc2nnc(S[C@H]3CCCCC3=O)n2-c2ccccc2F)cc1 8751810 BJPHICZNPBPHII-FQEVSTJZSA-N 427.501 4.598 0 40 IJAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCCCN3C(=O)c4ccccc4C3=O)n12 8844165 GCRZXQIJMMTALF-UHFFFAOYSA-N 430.533 4.586 0 40 IJAB COc1cc(C)ccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8852143 XSQZFYWDFVYGGP-UHFFFAOYSA-N 445.541 4.511 0 40 IJAB CCOCCCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nc2ccccc2c1=O 8855992 KFAYYNDWKKRMDP-UHFFFAOYSA-N 446.956 4.540 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccc(C)cc2)c1C 8926598 QMCIOYOVBJWRJH-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB COc1ccc(Cc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)cc1 9192316 KRKLLJNTTTUIAN-HSZRJFAPSA-N 436.471 4.715 0 40 IJAB O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)N[C@@H]1CCCc2ccccc21 9403875 ISTHVTLNEIVNKA-JOCHJYFZSA-N 437.499 4.647 0 40 IJAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)Nc4cccc(O)c4)ccc3c2=O)cc1 9484841 XJKUASZULVDYKP-UHFFFAOYSA-N 447.443 4.625 0 40 IJAB COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522592 HTMDNZHOOCFPCJ-UHFFFAOYSA-N 436.489 4.711 0 40 IJAB O=C(COc1ncnc2ccc(Br)cc12)NC(c1ccccc1)c1ccccc1 9634726 UTGUKRAXMCNREP-UHFFFAOYSA-N 448.320 4.677 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)c(C)c1 9796092 XQAMBSBALQGYJE-UHFFFAOYSA-N 446.576 4.998 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(C)c(Cl)c4)c3)nn12 10010202 KHHDWLOAITXBJP-UHFFFAOYSA-N 427.917 4.638 0 40 IJAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2)cc1OC 10246711 LNRUSJDLBFBEBG-UHFFFAOYSA-N 446.459 4.720 0 40 IJAB COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2C)c1 10275449 WFFRUMJTFCQJOM-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB CSc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10337577 LQGYPMAVSPUOMY-UHFFFAOYSA-N 426.991 4.555 0 40 IJAB CN(C)c1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)C2CCCCC2)n1 12089206 HNOCWFNLVXSCTI-UHFFFAOYSA-N 429.568 4.714 0 40 IJAB CCCCCn1c(-c2ccc3cc(OC)ccc3c2)nc2c1c(=O)[nH]c(=O)n2CCCC 12485064 XOGOWBWMVOPNIE-UHFFFAOYSA-N 434.540 4.705 0 40 IJAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 12525057 AJQKXWFCPOQZBO-UHFFFAOYSA-N 446.580 4.589 0 40 IJAB CCN1CCN(c2ccc(NC(=O)C3(c4cccc(Br)c4)CC3)cc2C)CC1 12527465 SGQFKYUVHLBECH-UHFFFAOYSA-N 442.401 4.570 0 40 IJAB O=C(NCc1nc(-c2ccncc2)no1)c1ccccc1Nc1cccc(C(F)(F)F)c1 12543678 JVXIORWRAGPVNL-UHFFFAOYSA-N 439.397 4.824 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)c3ccc(F)cc3)o2)c1 12553376 JNBMNKNTXCUCKI-AWEZNQCLSA-N 435.546 4.760 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)CSc3nnc4n3CCCCC4)cc2)cc1 12675822 SEFNGWGIHRTVMX-UHFFFAOYSA-N 438.553 4.926 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ccccc2C(=O)NCC(=O)C(C)(C)C)c1C 12752892 JZRSNTPNKLXMHI-INIZCTEOSA-N 442.581 4.543 0 40 IJAB CC(C)c1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2csnn2)cc1 12874538 MNPOBEAWFACZSQ-HXUWFJFHSA-N 440.569 4.553 0 40 IJAB CCOC(=O)c1c(NC(=O)COC(=O)CCC2CCCCC2)sc2c1CC[C@@H](C)C2 13148978 YNZIVQXUGKPZCD-OAHLLOKOSA-N 435.586 4.892 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4F)n12)CCCC3 13499898 OPZGZNVWKRAZQI-UHFFFAOYSA-N 441.557 4.650 0 40 IJAB O=C(Nc1ccccc1Br)c1ccc(NS(=O)(=O)c2cccs2)cc1 13679259 WLFVUKFNRUKSCH-UHFFFAOYSA-N 437.340 4.564 0 40 IJAB O=c1n(Cc2ccccc2F)c2sc3c(c2c2nc(-c4cccs4)nn12)CCCC3 13693234 RGBGGSMUDIQQCE-UHFFFAOYSA-N 436.537 4.900 0 40 IJAB CC[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714345 QZHKYCVIGCTDTI-KRWDZBQOSA-N 449.787 4.508 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o1 15974879 NNNGRQPMJFWTBN-MRXNPFEDSA-N 434.562 4.639 0 40 IJAB COc1ccc(Nc2nnc(SCc3cc(=O)oc4cc(OC)ccc34)s2)cc1 16051223 PPXFZXBKIKEMCE-UHFFFAOYSA-N 427.507 4.698 0 40 IJAB CSc1ccc(CN(C)CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 16378513 DKWKHBRFMMYLFT-XMMPIXPASA-N 428.598 4.515 0 40 IJAB O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 19370900 AOLNUQZENUMDSL-YIXXDRMTSA-N 431.555 4.923 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)c2ccccc2)C1 19529029 OGELIRBTJRKHKL-NDEPHWFRSA-N 442.559 4.573 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)cc1 19764765 VQCABNXVIXRFTD-HSZRJFAPSA-N 434.515 4.912 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccccc3C)c2)cc1 19932853 ZUSRHHYXVNIOPZ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20153400 HKIVIJOFGDSGAS-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB CCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 20412529 RBAXZMJRISRLDB-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccccc3Cl)c3nc(C)ccc3c2=O)cc1 20579585 DRLCEWOGADROCI-UHFFFAOYSA-N 445.906 4.536 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22458385 QEZTYIBPLFUHQE-QGZVFWFLSA-N 434.989 4.811 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1C(=O)N1CCCCCC1 26119610 GKIKFXCNFPBKCK-UHFFFAOYSA-N 432.611 4.842 0 40 IJAB Cc1ccc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 28231789 OTXBLKVUSSTNRT-HNNXBMFYSA-N 449.931 4.672 0 40 IJAB COc1ccc(Cn2ncc3c4sc(C)cc4n(Cc4ccc(F)cc4)c3c2=O)cc1 57720391 PLRJVFURBBDBST-UHFFFAOYSA-N 433.508 4.965 0 40 IJAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2ccc(N[C@H](C)c3ccccc3)cc2)no1 58226936 VFLGTHSJFRUSKL-IAGOWNOFSA-N 438.553 4.855 0 40 IJAB Cc1cn2nc(N3CCC4(CC3)C[C@@H]4c3nc(-c4cccc(Cl)c4)no3)sc2n1 69668733 BSESHAOHUSZZSP-OAHLLOKOSA-N 426.933 4.577 0 40 IJAB O=C(N[C@H]1CCCC[C@H]1n1cccn1)c1csc(-c2cc(Br)cs2)n1 72307216 FQUZQZFXSVWAND-GXTWGEPZSA-N 437.388 4.744 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)N(C)c4ccc(F)cc4)nccn3n2)cc1 72328564 FYPQYRHZWCSDQJ-UHFFFAOYSA-N 436.512 4.689 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)CC2CCCC2)CC1 72345200 NSHXORSQQNRHFQ-UHFFFAOYSA-N 436.571 4.970 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCN1C(=O)c1cc2cc(F)ccc2[nH]1 72370286 ZYSSPXBZWOIPNX-MRXNPFEDSA-N 435.524 4.729 0 40 IJAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 95915009 RIPKCRCUFJSKKD-NCJHWLKWSA-N 442.552 4.707 0 40 IJAB biogenic,in-vitro CC(=O)O[C@H]1[C@@H](CC(=O)O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118929785 ZCECNGOCGUYLHX-CEQOQNILSA-N 434.573 4.593 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C 195568262 LNMFVVSPTMXWJC-KEYYUXOJSA-N 430.010 4.851 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 222771560 JJXVATKDYIFJDL-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223000206 HAXSAJYHTZEBRF-PMACEKPBSA-N 447.391 4.798 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccco1 223336478 PHVKZUMLSFDXEA-PKTZIBPZSA-N 432.549 4.907 0 40 IJAB Cc1ccc(N(CCCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)cc1C 223434658 TXHGIBRKUQSXCZ-NRFANRHFSA-N 430.614 4.652 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1c1ccc2c(c1)OCO2 224034308 ANEZXDKQBHZPCR-DNQXCXABSA-N 440.528 4.778 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(COc3ccc(Cl)c(C)c3)c2)CC1 224208689 BTLVIZRXXRGSFG-UHFFFAOYSA-N 445.943 4.651 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(C)c1 224369693 KICDGLFFDAHJKK-AREMUKBSSA-N 446.566 4.843 0 40 IJAB O=C(NCCSC1CCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 224399360 OJKJNFVRFNQNER-DEOSSOPVSA-N 440.634 4.866 0 40 IJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559382 RJTBXMSXGZCKQO-OAQYLSRUSA-N 442.512 4.731 0 40 IJAB O=C(NCCOc1ccccc1Cl)C1CCN(Cc2ccc(Cl)cc2F)CC1 225589253 VXXVLUNWLTVYDZ-UHFFFAOYSA-N 425.331 4.540 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225721016 GHOZFBUGBBQAPE-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB COc1ccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OCc1ccncc1 257229524 FYKOTIBGUINWOU-JAOXZRTISA-N 438.568 4.830 0 40 IJAB O=C1CCC[C@]2(CN(C(=O)c3ccccc3-c3ccccc3)C[C@H]2c2ccc(F)c(F)c2)N1 257288058 PSQBYAXNWCTDND-WXVAWEFUSA-N 446.497 4.910 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1)S(C)(=O)=O 260760948 CRHPCMIUYXNVDV-HXUWFJFHSA-N 448.588 4.861 0 40 IJAB Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c1 601014386 HFTTVOUMAUUDGI-TWJOJJKGSA-N 440.543 4.931 0 40 IJAB COc1ccc(OCC(=O)Nc2c(C(=O)c3ccc(OC)cc3)oc3ccccc23)cc1 724095 IQHGNRJRDZGXKB-UHFFFAOYSA-N 431.444 4.699 0 40 IJAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C)cc2)C1=O 2107508 BVZKBNPYHCIANB-JYFHCDHNSA-N 429.564 4.742 0 40 IJAB biogenic COCCNC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 2303173 RBBRKVCWELAGBI-UHFFFAOYSA-N 427.353 4.562 0 40 IJAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 2414796 JWBHBKBWXWCEJG-FQEVSTJZSA-N 447.516 4.800 0 40 IJAB CCN1CCN(c2nc(SC)nc3c2sc2nc(C(C)C)c4c(c23)CCC4)CC1 2428349 LPJDMLUASCJHJH-UHFFFAOYSA-N 427.643 4.715 0 40 IJAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)cc3)cs2)cc1 3188317 DNCQNNFCHOSRHQ-UHFFFAOYSA-N 440.594 4.792 0 40 IJAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccccc1Br 3220315 DAEAMHDDVIDYFH-UHFFFAOYSA-N 428.355 4.716 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1 3247796 DGZGMCONIZKWJM-UHFFFAOYSA-N 443.528 4.628 0 40 IJAB CCCO[C@]1(C)Oc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C)OCO3 5759188 OXWNKSBSYVNVBT-PINLKFFASA-N 430.497 4.744 0 40 IJAB CCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6149786 CNHNMUJQIPRYAQ-UHFFFAOYSA-N 437.609 4.830 0 40 IJAB CCOCCCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 6600211 XCXOVCWISIFEEH-SFHVURJKSA-N 439.581 4.559 0 40 IJAB O=C(NC1CC1)[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1 8752743 KOGVLZOALHEYAH-HSZRJFAPSA-N 441.556 4.557 0 40 IJAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccs4)ccc3o2)cc1OC 8904011 GGORHHXGBXVLRM-UHFFFAOYSA-N 439.518 4.700 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1C 9306300 YEYHYSIVRRXDRK-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 9410604 OTVGQJUOYZEYPF-ZBEGNZNMSA-N 436.415 4.586 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1coc2ccccc2c1=O 9434115 QPYHGSSAADBPBY-UHFFFAOYSA-N 427.279 4.931 0 40 IJAB CCC(=O)N(c1nnc(SCc2csc(-c3cccc(OC)c3)n2)s1)C1CC1 9579096 NYEDEKSQQCZSAI-UHFFFAOYSA-N 432.596 4.868 0 40 IJAB COc1ccc(-c2nnc(SCc3nnnn3-c3ccccc3)n2C2CCCCC2)cc1 9873753 SHECDQZJEISORI-UHFFFAOYSA-N 447.568 4.727 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 10110295 YWXXKRXFFSSOPB-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB CC[C@H](Oc1ccccc1C)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241759 XSOKJDMCCYXYKW-VXKWHMMOSA-N 430.552 4.834 0 40 IJAB O=C(N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 12360112 YINSPGVAMGCOLB-UHFFFAOYSA-N 445.538 4.807 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2ccnc2)cc1 12773118 JXCXINXZNOJOJF-LBPRGKRZSA-N 429.851 4.584 0 40 IJAB CC[C@H](NC(=O)CCc1c(C)nc(SCc2ccccc2)[nH]c1=O)c1ccc(C)cc1 12814277 BUFRVRLXUOVNKJ-QFIPXVFZSA-N 435.593 4.879 0 40 IJAB Cc1cccc(C)c1N(C(=O)c1csnn1)[C@H](C(=O)NC1CCCC1)c1cccs1 12871445 HNDVSBWWHAXJCG-FQEVSTJZSA-N 440.594 4.663 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCCC2)cs1)c1cnccn1 13266703 RBGVOYIJNDZPND-UHFFFAOYSA-N 447.564 4.712 0 40 IJAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccncc1 13513087 HVNCUQPYTDWHSO-QGZVFWFLSA-N 445.548 4.766 0 40 IJAB CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)Nc3ccc(Cl)cc3)cc21 13532917 KZZQWVMCKSKTOO-UHFFFAOYSA-N 427.936 4.740 0 40 IJAB CCOC(=O)C1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1 13562744 BALOVQOFVZVZEM-UHFFFAOYSA-N 444.510 4.982 0 40 IJAB CCOc1cc(CNCCc2ccc(Cl)cc2)ccc1Oc1nnnn1-c1ccccc1 13721515 XIRPPBIQLXKQBZ-UHFFFAOYSA-N 449.942 4.839 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 14128522 RVPGFBSSKQUNML-UHFFFAOYSA-N 444.992 4.795 0 40 IJAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1O 16161848 NHMLLJKYAYDXTO-JZVSFUAJSA-N 449.370 4.715 0 40 IJAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)c1 16750420 QTYFTDVTORTBDS-AUSIDOKSSA-N 433.504 4.696 0 40 IJAB CCCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 17095454 VPKCKFASRBDMIN-IRXDYDNUSA-N 427.522 4.896 0 40 IJAB NC(=O)C1CCN(c2ccc3cccc(OCc4cccc(C(F)(F)F)c4)c3n2)CC1 17170697 BCPGHWRFZYRRPR-UHFFFAOYSA-N 429.442 4.534 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)C2CCN(C(C)C)CC2)n1 19525505 IBRHGQGWARFNIF-HSZRJFAPSA-N 435.616 4.665 0 40 IJAB Cc1c(C(=O)N2CCC(c3nc4cnccn4c3NC(C)(C)C)CC2)c2ccccc2n1C 19581722 OIWVNTCXWMODCT-UHFFFAOYSA-N 444.583 4.760 0 40 IJAB CNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc3ncccc3c2)C1 19591557 KQJWPGDQIIFZSS-LJAQVGFWSA-N 449.554 4.723 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)c(Cl)c1 20460470 RCHPQRFFQKVJBU-UHFFFAOYSA-N 447.112 4.950 0 40 IJAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccc(Cl)cc4)cnn32)cc1 20726047 NVWPXMXHYBLFHO-SFHVURJKSA-N 438.871 4.552 0 40 IJAB Cc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22112343 QWGXYUIBEIVFSG-UHFFFAOYSA-N 439.766 4.988 0 40 IJAB COc1ccc(CN(C(=O)Cc2csc(COc3ccc(F)cc3)n2)C2CC2)cc1 22357808 VWPFIYFYYBLIEO-UHFFFAOYSA-N 426.513 4.604 0 40 IJAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nccn1-c1cc(C)cc(C)c1 25055949 NHEDSTRZSHWONF-UHFFFAOYSA-N 439.581 4.647 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1C(=O)N1CCCC1 26114616 CUNVZRPARYBBDQ-UHFFFAOYSA-N 445.393 4.752 0 40 IJAB O=C(Nc1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1)c1ccc2c(c1)OCO2 27724914 KDVZYSHVFURPSQ-UHFFFAOYSA-N 429.407 4.607 0 40 IJAB Cc1nn(C[C@@H](O)Cn2c3c(c4cccc(Cl)c42)CCCC3)c(C)c1Br 28297132 XSVGBNKTQDJJKU-AWEZNQCLSA-N 436.781 4.810 0 40 IJAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)o2)cc1 32593553 AEGRYFAMOZWOBS-UHFFFAOYSA-N 432.910 4.936 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC(CN2CCCCCC2)CC1 32928013 PKZGOUSEHFOEJJ-UHFFFAOYSA-N 432.971 4.701 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccccc1Cl 33758954 GCEPFPCFCNSYRL-UHFFFAOYSA-N 441.965 4.891 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccccc2)nc2c1cnn2C 36616135 FZBYZZFUDVTPTI-UHFFFAOYSA-N 436.519 4.749 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)N[C@H]1CCC[C@H](OCC(F)(F)F)C1 40080990 MCSQUHONUWDWJM-GJZGRUSLSA-N 443.491 4.599 0 40 IJAB Cc1ccc(-n2c(C)nc3nc(N4c5ccccc5C[C@@H]4C)[nH]c(=O)c3c2=S)c(C)c1 40386932 FHLUOQYAXZLHKT-HNNXBMFYSA-N 429.549 4.846 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)c4ccccc4Cl)cc3)cc(=O)n2o1 41089734 TXHFTQKDJQJGHG-UHFFFAOYSA-N 425.897 4.794 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 43729656 QNWDUSMUDZYWSX-ONJIFJTESA-N 426.541 4.505 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)o2)c1 59179573 VWYQCOFSRIJQEJ-UHFFFAOYSA-N 427.526 4.820 0 40 IJAB C[C@H](COc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)cnc1Cl 60358847 XDVBCBHSYVDTGQ-SECBINFHSA-N 437.643 4.714 0 40 IJAB C[C@@H](NC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccc(Cl)cc1 68885880 QPOGQVJEZOHQLZ-LLVKDONJSA-N 425.790 4.721 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1)[C@@H]1CCCO1 72330574 KMZXNDXAHDIQCF-WTNAPCKOSA-N 448.394 4.637 0 40 IJAB Cc1ncc(-c2onc(C)c2C)c([C@H]2CC[C@H](CNC(=O)Cc3ccc(F)cc3)CC2)n1 100743991 AZMBWPCFEOOZAQ-BGYRXZFFSA-N 436.531 4.829 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 222506026 QECPNXMRANRILJ-HXUWFJFHSA-N 437.367 4.704 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222850443 IXMBUFFMINSGMU-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 222895751 WVQWCKPUTNGMBC-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 223227361 ZQBBYDHESYRHQY-FQEVSTJZSA-N 445.003 4.978 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 223446816 VKDSHVDKDCNQHE-NRFANRHFSA-N 428.548 4.543 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 223891163 BUHIGWBPCZDHLV-DNQXCXABSA-N 443.576 4.768 0 40 IJAB C[C@@H](CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 223918799 RXIFGPLAYGNQLZ-KRWDZBQOSA-N 442.968 4.699 0 40 IJAB C[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 223954682 QOQNBIMIOFGHHV-INIZCTEOSA-N 428.941 4.674 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223964018 PUPJHNQTPDLJQY-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CC(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 224079788 CYGXTEFWXJUHQM-UHFFFAOYSA-N 426.513 4.680 0 40 IJAB CSc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c1 224170990 RWVBMGUFIAXXGG-UHFFFAOYSA-N 430.526 4.625 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@@H](C)C(=O)NCC(C)C)cc1 224205355 LNIIVUSBWJFNQG-NRFANRHFSA-N 438.612 4.861 0 40 IJAB Cc1ccc(OCCNC(=O)COc2ccc3ccccc3c2Br)cc1C 224257150 CDJMLOKSKCNAMC-UHFFFAOYSA-N 428.326 4.793 0 40 IJAB Cc1cc(C)c2c(c1)N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccccc1-2 224558160 LSKGFWLGHWNQOI-UHFFFAOYSA-N 428.598 4.810 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 224567069 HMNZRLJCDKMTOH-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB COc1cccc(-c2cnc(CCC(=O)Nc3ccc(I)cc3)o2)c1 224845563 TWOOIMXQLJNZOQ-UHFFFAOYSA-N 448.260 4.526 0 40 IJAB COC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 225064562 UCLPYGONUHDOIX-UHFFFAOYSA-N 431.513 4.875 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225557325 YEHYCTVFHZMGFA-OFNKIYASSA-N 426.626 4.950 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1 225575370 HGNNNKZLDDJMKQ-DNQXCXABSA-N 447.608 4.774 0 40 IJAB O=C(O)/C(=C/c1ccc(Br)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 408632362 DYKAJMUGCSDAJW-XFFZJAGNSA-N 427.663 4.963 0 40 IJAB COc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc(Cl)c1O 408634813 VBCNVRKTNXGWJP-ZSOIEALJSA-N 438.292 4.711 0 40 IJAB O=C(CCCn1cccn1)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643557732 VIMNSVOCDGUEQX-UHFFFAOYSA-N 436.600 4.789 0 40 IJAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 681783014 COXVUTJTOTYDEP-OTRLYJQASA-N 449.554 4.589 0 40 IJAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccc(Cl)cc1 1020403 QNHFKFULIRNRPF-UHFFFAOYSA-N 447.969 4.500 0 40 IJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1 1262351 OGNBWPDJJJAMRE-FQEVSTJZSA-N 437.584 4.522 0 40 IJAB Cc1ccccc1NC(=O)c1sc2ncn([C@@H](C)C(=O)Nc3ccccc3)c(=O)c2c1C 1980425 NCILXDBECKFPHW-INIZCTEOSA-N 446.532 4.527 0 40 IJAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4nc(C)cs4)sc3n2)cc1OC 2313766 KKOLYPBOFALVLM-UHFFFAOYSA-N 426.523 4.580 0 40 IJAB CSc1nc(NC[C@@H](C)O)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2402744 UINUNSHWJNARAH-LLVKDONJSA-N 432.615 4.729 0 40 IJAB CCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2682870 AFONVDKZCHQNQF-NSHDSACASA-N 437.607 4.892 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1cccc(Cl)c1 3350095 POYRWJLQWMWNHB-CYBMUJFWSA-N 429.977 4.729 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)Nc1cc2c(cc1Br)OCCO2 3459266 PLMPBQVADXCICS-UHFFFAOYSA-N 440.293 4.905 0 40 IJAB CCOCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6195363 KDCIWOLGNSVORU-UHFFFAOYSA-N 443.638 4.510 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1)c1ccccc1 8810348 OECCRHZYIAEBQE-CQSZACIVSA-N 432.904 4.771 0 40 IJAB COc1cccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9123881 VOCBVTAVIWSOCG-QFIPXVFZSA-N 426.472 4.559 0 40 IJAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)c3ccc(C4CCCCC4)cc3)C2=O)cc1 9245029 TVCSPEMLWOXZTI-MHZLTWQESA-N 448.563 4.869 0 40 IJAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]32C)cc1 9272583 FGXUFWKNTABFFK-RQTOMXEWSA-N 448.906 4.790 0 40 IJAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nnc2-c2ccccc2)cc1 9982918 YBJLWLLDPWZALM-SFHVURJKSA-N 444.560 4.912 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 10042154 HNAMGIDKIOCVHA-JXMROGBWSA-N 449.370 4.539 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2cccs2)cs1 10219052 OOKWAPHQORFJBH-UHFFFAOYSA-N 426.972 4.718 0 40 IJAB CC(=O)c1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)c1 11689946 SBYAJWWMMXKLBC-UHFFFAOYSA-N 437.459 4.839 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccc(F)cc1 12539771 GLNNADFGLOJBMR-QHCPKHFHSA-N 433.458 4.797 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1c2ccccc2OC[C@H]1c1ccccc1 12696042 UDUZFJKJEHTWCU-KRWDZBQOSA-N 434.546 4.792 0 40 IJAB O=c1c2c3c(sc2nc(SC[C@H](O)c2ccccc2)n1Cc1ccco1)CCCC3 12928428 KLXLMUXXSFDUFF-SFHVURJKSA-N 438.574 4.804 0 40 IJAB O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 13145759 KNCMWJFFOOPVOJ-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB Cc1nc(SCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c(C(N)=O)c(C)c1C 14200773 WIQSSWZQTSFCBX-UHFFFAOYSA-N 439.556 4.687 0 40 IJAB COc1ccccc1OCCC(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 14245424 YIEBWRKRQMEZDJ-VWLOTQADSA-N 438.451 4.954 0 40 IJAB CC(C)[C@@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 15026918 LIMMFQRSBLLIAY-JOCHJYFZSA-N 446.341 4.697 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)c3ccccc3Cl)o2)cc(OCC)c1OCC 16047585 DBOMXLVSTZCRSV-UHFFFAOYSA-N 431.876 4.838 0 40 IJAB COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)cc2)c1 16838771 INXBQOYHTMMMFO-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB COc1cc2sc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)nc2cc1Cl 17094753 KSLFCYMGVCVTII-UHFFFAOYSA-N 426.350 4.667 0 40 IJAB Cc1noc2nc([C@H]3CCCN(C(=O)CCCc4ccncc4)C3)cc(C(F)(F)F)c12 19563849 YDDRSTFZAABXJR-INIZCTEOSA-N 432.446 4.674 0 40 IJAB COc1cccc(O[C@H](C)C(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)c1 19564476 HBOFKDWVBKHKTJ-CQSZACIVSA-N 445.466 4.651 0 40 IJAB Cc1nc([C@H]2CCCN2Cc2ccccc2OCC(C)C)ncc1C(=O)N1CCCCC1 19756131 BWGJTEMGDSFNMZ-HSZRJFAPSA-N 436.600 4.783 0 40 IJAB CCS(=O)(=O)N1c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2C[C@H]1C 20449164 XLRFWWIKOUKZDO-HXUWFJFHSA-N 448.588 4.630 0 40 IJAB Cc1nc2sc([C@H](c3ccc(Br)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 23157029 BFGPWIUEHZHZRY-MKBNYLNASA-N 435.391 4.635 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 24608842 GGIQOVWWOKWIIB-UHFFFAOYSA-N 428.598 4.518 0 40 IJAB Cc1ccc(C)n1-c1sccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 25606329 HWCFBILTTJXVKI-UHFFFAOYSA-N 434.487 4.532 0 40 IJAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(C)cc1 33411206 XAEDDMMRNCZYJB-OUKQBFOZSA-N 426.973 4.882 0 40 IJAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 33663649 AXGNJDRJWMQNKV-UZPSYVQNSA-N 446.475 4.817 0 40 IJAB Oc1cc(OCCN2CCN(c3ccccc3)CC2)ccc1-c1n[nH]cc1-c1ccccc1 39354034 GANYELQTBMJNLX-UHFFFAOYSA-N 440.547 4.650 0 40 IJAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc4cc[nH]c4c3)c3ccccc3C(=O)N2C)cc1 40288157 FKEIQBHFUIJSNU-DNQXCXABSA-N 425.488 4.726 0 40 IJAB O=c1c2sccc2n2c(SCc3cccc(F)c3)nnc2n1Cc1cccs1 45924508 AHSDOLKAJWABIG-UHFFFAOYSA-N 428.539 4.647 0 40 IJAB CC(C)c1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1 57327956 MHBBLZUACFTLMO-UHFFFAOYSA-N 430.533 4.818 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccccc3Cl)n2)cc1OC 57487164 JUWYAUVVDTXUIU-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@H]2CCCC[C@H]2C)c2ccccc23)cc1 57524195 GLEPKJJHIVBWDY-UZLBHIALSA-N 449.580 4.663 0 40 IJAB Cc1nc(Cn2c(C)nc3ccccc32)cc(NCC2(c3ccccc3)CCOCC2)n1 72373326 LHAICLYCXKIVIH-UHFFFAOYSA-N 427.552 4.652 0 40 IJAB CC(C)CN1CCC(N[C@@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)CC1 95982930 XMFTYNOZDDAUHA-ATIYNZHBSA-N 443.632 4.600 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)o2)cc1 95993291 ZWCFDTIUWGQDDU-NRFANRHFSA-N 441.535 4.774 0 40 IJAB CN(C)c1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)C2[C@@H]3CCCC[C@@H]23)n1 100152840 FYUQBNNNJXEJTB-NHCUHLMSSA-N 441.579 4.570 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 107830841 AIICDYFYACWAED-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)N(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 110570604 RSHKBCKBQYZQDO-YZZKKUAISA-N 436.577 4.826 0 40 IJAB C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 118913224 QOLRLLFJMZLYQJ-QKWXGYHRSA-N 430.629 4.973 0 40 IJAB in-vitro CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O 214663850 AEPXZENTMOLWOQ-KGENOOAVSA-N 432.501 4.914 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F 222650638 IIRPTJGNBCRDKM-UHFFFAOYSA-N 442.512 4.803 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccc(OC(C)C)cc2)c1 222965228 LDIDGZIIPXHRQD-BWAHOGKJSA-N 446.547 4.895 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 223176057 URGXJSKEBJXCSV-LJQANCHMSA-N 430.976 4.833 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 223407303 FUZJKQPSBJYYIO-RUZDIDTESA-N 448.994 4.967 0 40 IJAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl 223828572 ZROSGBDOOSJCHO-UHFFFAOYSA-N 428.215 4.600 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)ccc1Cl 224192708 PWNSBKFWESGQPT-QFIPXVFZSA-N 443.952 4.811 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccccc3)c(Cl)c2)cc1 224240168 ARDLXLVHZXKAJD-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1N1CCCC1=O 224377575 RCULPCBESQFTDV-UHFFFAOYSA-N 436.489 4.522 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 224909473 KYYHFWQSJROAFU-QFIPXVFZSA-N 448.966 4.610 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c(Cl)c1Cl 225144243 DHYFKVGCRXYRAE-UHFFFAOYSA-N 447.365 4.760 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(CC)cc1 225160328 CXUUDPRQCBBKPU-GOSISDBHSA-N 430.976 4.615 0 40 IJAB COC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)c1 225342079 LHJMCUMLMVPATJ-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)s1 225679619 QRVFTQDWHGJVDQ-YADHBBJMSA-N 436.606 4.761 0 40 IJAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1cc(Cl)cc(Cl)c1 225739756 LUNLKXVQOXCRHM-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc(Br)c1O 226243838 TWYSXZIYUXUQLH-UHFFFAOYSA-N 434.142 4.897 0 40 IJAB O=C(N[C@H]1CCN(Cc2ccccc2)C[C@@H]1CO)c1cc(-c2ccccc2)ccc1Cl 535632151 OIMVWMWLKYTPIZ-RDGATRHJSA-N 434.967 4.620 0 40 IJAB C[C@@H](NC(=O)NCC1CCN(c2ccncc2)CC1)c1cc(F)c(Cl)cc1Cl 536746286 FUHIOBPDBMCMTJ-CYBMUJFWSA-N 425.335 4.804 0 40 IJAB Cc1ncsc1CN1CCC(N2C(=O)NCCc3ccccc3[C@@H]2c2ccccc2)CC1 1615530631 ZRCWBLDRMYHGIF-VWLOTQADSA-N 446.620 4.773 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1 994699 VNSJUVJGNDXLTF-HXUWFJFHSA-N 446.532 4.563 0 40 IJAB O=C(c1ccccc1)N(CCc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1358870 IJYQCLXKPGQALO-UHFFFAOYSA-N 443.572 4.749 0 40 IJAB CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C 2206946 FIOFKPHCNSFDDC-HSZRJFAPSA-N 437.492 4.520 0 40 IJAB Cc1ccccc1NC(=O)Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 2320858 DNGMJIVDZHDKDW-UHFFFAOYSA-N 436.324 4.979 0 40 IJAB CCN(c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)cc1)C(C)C 3245454 LFKCJDRRLQRJFF-UHFFFAOYSA-N 431.536 4.754 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1 3371757 MTTJKGAZJYKXSX-UHFFFAOYSA-N 437.540 4.671 0 40 IJAB CCOc1ccccc1OCc1nn2c(-c3ccccc3Br)nnc2s1 8453216 LDULMVJLDKONHO-UHFFFAOYSA-N 431.315 4.593 0 40 IJAB Cc1oc2cc(OCC(=O)N[C@H](C)CCc3ccco3)ccc2c(=O)c1-c1ccccc1 9048662 XVUGDEGVFKPJJG-QGZVFWFLSA-N 431.488 4.878 0 40 IJAB biogenic CCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239238 DDHPODDYMWGTPG-RBUKOAKNSA-N 445.951 4.729 0 40 IJAB COc1ccc(-c2nsc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc1 9404043 BOPAPVLITKGSBU-UHFFFAOYSA-N 441.456 4.843 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1C 9412399 YEUJVYRJNNGACH-HUUCEWRRSA-N 431.627 4.603 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1OC 9478582 KUEIXXJLDFSUPW-UHFFFAOYSA-N 449.536 4.509 0 40 IJAB C[C@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)c1c[nH]c2ccccc12 9702941 ZXZQTUKWNZMPIM-KRWDZBQOSA-N 426.472 4.873 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1C 9738818 JVSLULRCVNLRSM-UHFFFAOYSA-N 426.563 4.759 0 40 IJAB CCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O 9751842 CLCUYSYROFSQOQ-UHFFFAOYSA-N 441.940 4.615 0 40 IJAB O=C(CSc1nncn1-c1ccccc1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9951352 KIPILLREEYSJOL-JOCHJYFZSA-N 434.952 4.919 0 40 IJAB COc1ccc(-c2n[nH]c(SCc3nnc(-c4ccccc4Br)o3)n2)cc1 9980423 UAEOMRZSJWUKHD-UHFFFAOYSA-N 444.314 4.585 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCSc2ccccc21 10031966 JTYCFRUQNFVZMN-UHFFFAOYSA-N 448.573 4.817 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccc(C)cc1 10060044 NYOBJCCTWQOVMA-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)c3ccccc3I)s2)cs1 10105323 QUFUMJRBUVQAKR-UHFFFAOYSA-N 440.331 4.715 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1C 10334406 MUUXPUCBYGKIPF-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CC[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(Cl)cc1 10917908 UCLFLCCKROQECQ-SFHVURJKSA-N 445.972 4.702 0 40 IJAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)[C@@H]1CCCN1C(=O)c1ccco1 10972369 GQTACSLLORGGPB-INIZCTEOSA-N 449.454 4.589 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC(C)(C)NC2(C)C 12378184 NENYNHJOCIIYSF-UHFFFAOYSA-N 440.487 4.965 0 40 IJAB CN(C(=O)CSc1nnc2c3ccccc3nc(-c3ccccc3)n12)c1ccc(F)cc1 12414102 IIMCABXKICJFPE-UHFFFAOYSA-N 443.507 4.839 0 40 IJAB O=C(OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2)c1ccncc1 12679356 OZQYOJPMZMYOGE-NRFANRHFSA-N 426.266 4.809 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)Nc1ccc(N2CCCC2=O)c(Cl)c1 12753875 PQCHSBCDVXKVSS-UHFFFAOYSA-N 447.322 4.891 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1cccc2c1CCC[C@H]2O)c1ccccc1 12864762 TXYUJDMZYNGSJQ-HOYKHHGWSA-N 444.531 4.565 0 40 IJAB CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)cc1 12873707 VMKBRPBATWCYII-QFIPXVFZSA-N 440.613 4.846 0 40 IJAB COc1ccc(-c2csc3ncnc(NCC4(N5CCOCC5)CCCCC4)c23)cc1 13109291 MCUYWBFJPGPZAS-UHFFFAOYSA-N 438.597 4.814 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(OC)c1 13165049 JMCVPWPDKIXZEF-QHCPKHFHSA-N 436.508 4.865 0 40 IJAB O=C(/C=C/c1ccccc1)OC[C@@H]1[C@H](COC(=O)/C=C/c2ccccc2)C1(Cl)Cl 13301697 OPEOMUGBUBKGGU-RSEWVQGVSA-N 431.315 4.920 0 40 IJAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](c1cccs1)C3 13638420 VCBLWQFJXQMZFJ-OAHLLOKOSA-N 449.532 4.534 0 40 IJAB COc1ccc(NC(=O)c2sc3c(c2C)[C@@H](c2ccc(O)c(OC)c2)CC(=O)N3)cc1 15106649 NQUVWCWKRODJCE-MRXNPFEDSA-N 438.505 4.506 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 15411513 GZZNHUPSCFMJAB-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB O=c1[nH]c2ccccc2nc1CSc1cc(C(F)(F)F)c2cc3c(cc2n1)OCO3 16525023 LMDGCUNVSBKVAW-UHFFFAOYSA-N 431.395 4.511 0 40 IJAB Cc1ccc(Cn2ccc(NC(=O)c3cc(C)nc4c3c(C)nn4-c3ccccc3)n2)cc1 17100311 AZFNOYIAWOTACR-UHFFFAOYSA-N 436.519 4.843 0 40 IJAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)NCc3cccs3)o2)cc1 18753998 FJKSZICKOFAEFI-UHFFFAOYSA-N 432.501 4.852 0 40 IJAB O=C(CCCn1ccnc1)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19344267 PLQAMCZWEATMGS-HNNXBMFYSA-N 449.502 4.607 0 40 IJAB CCOc1ccc(CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc1 19532805 FTUTWZZOQFQDBB-UHFFFAOYSA-N 429.467 4.816 0 40 IJAB COc1cccc(CNC(=O)c2cc([C@H]3CCCN(Cc4ccccc4Cl)C3)no2)c1 19565625 BFISQIDYWVUXOM-IBGZPJMESA-N 439.943 4.646 0 40 IJAB CNC(=O)c1ccc(-c2cc(C)nc([C@H]3CCCN3Cc3c(C)nn(C(C)C)c3C)c2)cn1 19690830 HBDLXFNNPKNHPM-RUZDIDTESA-N 446.599 4.543 0 40 IJAB Cc1nn2c(nnc3c(=O)n(-c4cccc(C(F)(F)F)c4)ccc32)c1-c1ccc(F)cc1 19962678 JNHSPSGBWUPGCF-UHFFFAOYSA-N 439.372 4.562 0 40 IJAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2ccc(C)cc2)cc1 22278610 SIQXCSILXVXJFB-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB C[C@@H](Sc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C)C(=O)N1CCCC1 23484336 QPFDNRBSJOMKHE-ZBFHGGJFSA-N 432.659 4.798 0 40 IJAB COc1ccc(CN(C(=O)/C=C/c2cc(Br)ccc2F)C2CC2)c(OC)c1 25761376 XKNAJLCXIKEXPS-ONNFQVAWSA-N 434.305 4.810 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccn(COc2ccccc2)n1 28231053 KZHMOUNEHIYUDP-UHFFFAOYSA-N 435.915 4.687 0 40 IJAB COc1cccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Br)c1 28293341 ZQGAYAZAQJOOQK-UHFFFAOYSA-N 448.317 4.931 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 29604041 RKUASSUEJXHIJS-UHFFFAOYSA-N 427.327 4.721 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 31004090 SYGFHWGSCZRPJQ-UHFFFAOYSA-N 432.446 4.915 0 40 IJAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 31077399 RNENIMPQMURNSH-UHFFFAOYSA-N 445.588 4.780 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)s2)ns1)c1cc(-c2ccccc2)on1 32593817 AEFGKHOAGBTJAS-UHFFFAOYSA-N 433.312 4.936 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccc(OC)cc3)cc2c1 35289708 FYLOEAAIDSSBDN-UHFFFAOYSA-N 447.491 4.763 0 40 IJAB CC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1/C=C/c1ccccc1 35684039 KZSCFDQRYVBJBE-PQORCFSTSA-N 445.544 4.526 0 40 IJAB CCOc1ccc(-c2noc(CSc3nc(O)cc(-c4ccccc4)n3)n2)cc1OC 38654256 UQDMDGFGDARGLA-UHFFFAOYSA-N 436.493 4.599 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc21 38699892 YEWUYGYSJAHSBA-UHFFFAOYSA-N 443.528 4.629 0 40 IJAB COc1ccc(C(=O)Nc2nc(C)cs2)cc1NC(=O)c1ccccc1C(F)(F)F 40150656 UYONPFZQXHKZQH-UHFFFAOYSA-N 435.427 4.984 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(F)c(Cl)c1 57486779 PVVUJMQQWNCJET-UHFFFAOYSA-N 445.281 4.967 0 40 IJAB COc1ccccc1N1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1 58450328 RTCYVGUYZKYPOO-UHFFFAOYSA-N 433.577 4.607 0 40 IJAB COc1ccc(CCC(=O)N2CCCC[C@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1OC 72272002 WUJPGMJPKHKAMJ-NRFANRHFSA-N 437.515 4.919 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@@H]2CCCN(C(=O)Cn3nc(C)cc3C)C2)n1 72354007 JUAPGKXAXDIZCM-JOCHJYFZSA-N 436.987 4.854 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1CC[C@]2(O)CCCC[C@H]2C1 95475160 UHICJOFSJNVULT-DJPFJPOOSA-N 426.384 4.659 0 40 IJAB CC[C@@H](Oc1ccccc1C)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 95482357 JLXYOICSVIZNCH-QGZVFWFLSA-N 444.329 4.624 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N3CCC[C@@H](c4n[nH]c(-c5ccccc5)n4)C3)o2)cc1 95993292 ZWCFDTIUWGQDDU-OAQYLSRUSA-N 441.535 4.774 0 40 IJAB O=C(N1CCC[C@H]1CS(=O)(=O)c1ccccc1)C1(c2ccc(Cl)cc2)CCCC1 96366828 UOZDHGIIRBLNSV-FQEVSTJZSA-N 431.985 4.617 0 40 IJAB O=C(/C=C\c1cn(Cc2ccccc2)nn1)N1CCc2sccc2[C@@H]1c1cccs1 96920721 XTVQYQCLWIBDEE-UFTUAFODSA-N 432.574 4.637 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c(C)c1 219538860 KNDCLUMPLDNQDH-HNNXBMFYSA-N 444.329 4.542 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C 222865170 WOGLHHXTAAUZED-SFHVURJKSA-N 430.589 4.699 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 222896704 SKPHUEBPJDFEPH-QHCPKHFHSA-N 440.584 4.529 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 223788669 UXEBMYZFAIREHP-RPWUZVMVSA-N 441.560 4.843 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 223792231 YUGJEXUIZNGIFE-OAQYLSRUSA-N 434.939 4.582 0 40 IJAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 224214087 QYJNUXFVZFLFLI-ZEQRLZLVSA-N 425.561 4.812 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 224313128 NBLAOTAIMIGFKU-IBGZPJMESA-N 442.575 4.692 0 40 IJAB COc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224423768 NVHXBOBRQNFHLC-QGZVFWFLSA-N 449.016 4.630 0 40 IJAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(Cc2ccc(Cl)cc2F)CC1 224641161 JGAMAMCDQBCTKZ-UHFFFAOYSA-N 443.994 4.603 0 40 IJAB CCSc1nnc(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)s1 224694240 QKSVOVFUJORKFQ-UHFFFAOYSA-N 431.414 4.808 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751279 PSWUPHVFZHMDTF-NRFANRHFSA-N 436.596 4.802 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225195388 WJJBZMPVNJECKK-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 225382561 YZGQBOMQRJKHJY-QHCPKHFHSA-N 442.625 4.652 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225459384 UVCIHVPLJCBGQX-REWPJTCUSA-N 426.626 4.950 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 225665476 HACVBNWKLDAVDP-IERDGZPVSA-N 434.939 4.580 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1sccc1C 225679556 RDEYHVMPBXXYIL-LEWJYISDSA-N 436.606 4.761 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225682616 QNHKWSUDWGBDCE-GOSISDBHSA-N 433.017 4.558 0 40 IJAB COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCCN(Cc3ccccc3Cl)C2)N(C)C1 248103556 FJMHRDVMGPGWHF-MZKRTTBSSA-N 442.003 4.520 0 40 IJAB O=C(N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1)C1(c2cccc(F)c2)CCCC1 257255995 KJRPLPVZHNNJBN-NRFANRHFSA-N 432.539 4.903 0 40 IJAB CC(C)C(=O)N[C@]1(C)C[C@H](c2ccc(OCc3nccn3C)cc2)O[C@@H]2C[C@H](C)CC[C@H]21 257262971 LNVMEWCETYIHMF-BQVKLXRGSA-N 439.600 4.796 0 40 IJAB CC1CCN(CCNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)CC1 257307239 SXUUCRRIQOKZFG-UHFFFAOYSA-N 438.587 4.680 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)c(C)c1 260622151 RHVZKIMATATHMF-UYAOXDASSA-N 449.016 4.543 0 40 IJAB COc1ccc(OC)c(-c2ccc(OC(=O)C(c3ccccc3)c3ccccc3)nn2)c1 408535422 YRTXXIPZNGWLET-UHFFFAOYSA-N 426.472 4.898 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O 408683616 LSZUAWPZCPHJDJ-UHFFFAOYSA-N 425.699 4.743 0 40 IJAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccccc1Cl 408971702 JVCNBVPXANSTDZ-UHFFFAOYSA-N 447.716 4.972 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(N(C)C)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409348982 QWBWJHKVKYNMEV-QLVMHMETSA-N 425.495 4.668 0 40 IJAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(NC(=O)CC)ccc2Cl)c1 679610 KESZQSQKYWVQHL-UHFFFAOYSA-N 449.960 4.613 0 40 IJAB COc1ccc(Cn2cnc3c(NS(=O)(=O)c4ccc(F)cc4)c(C)c(C)cc32)cc1 1391889 CWFFLBOGHRZSLD-UHFFFAOYSA-N 439.512 4.650 0 40 IJAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 2308459 KHNHWZMUOWMGQP-BJKOFHAPSA-N 426.451 4.639 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N 2368974 DCMQAYLVLAMEML-UHFFFAOYSA-N 429.977 4.649 0 40 IJAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2395975 GZQGBZYYXQZHMB-MRXNPFEDSA-N 435.904 4.534 0 40 IJAB COc1ccc2c(c1)[nH]c1c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc12 2407479 WKYBOVCPHXYNIE-UHFFFAOYSA-N 428.323 4.753 0 40 IJAB COc1ccc(C(=O)c2cnc3ccccc3c2S(=O)(=O)c2ccc(C)c(C)c2)cc1 2693537 CKLIMIKYQSFRMD-UHFFFAOYSA-N 431.513 4.924 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)c3ccc(C)c(C)c3)o2)cc(OCC)c1OCC 5169571 DELPYKCLJVBZEH-UHFFFAOYSA-N 425.485 4.802 0 40 IJAB O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cc(Cl)c(Cl)cc1Cl 6161589 IXZLEFBSEJIVMI-UHFFFAOYSA-N 433.788 4.590 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2F)s1 8827397 KIAZZQOJISYJME-KRWDZBQOSA-N 441.871 4.749 0 40 IJAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3)nc2c1 8830981 GXIHHTFYZJOMDF-UHFFFAOYSA-N 447.516 4.704 0 40 IJAB Cc1ccccc1-n1nc2c(c1NC(=O)C(c1ccccc1)c1ccccc1)C[S@](=O)C2 8919755 WBNJCAIJWPRWNM-JGCGQSQUSA-N 441.556 4.714 0 40 IJAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1 9288230 MDKYJADJRDEDQX-DEOSSOPVSA-N 440.503 4.981 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccccc1Cl)S2 9295104 ONOSLCJKUGCLMC-WOJBJXKFSA-N 441.988 4.844 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc12 9459913 HEEKXGQUDOLBAA-UHFFFAOYSA-N 448.567 4.929 0 40 IJAB O=C(c1ccc(F)cc1)c1cn(Cc2ccc(Cl)cc2)c2cc3c(cc2c1=O)OCCO3 9610731 OYAZRGIBJPRPSJ-UHFFFAOYSA-N 449.865 4.845 0 40 IJAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)cc1 9743753 ARPAYKMDBHACTN-UHFFFAOYSA-N 443.554 4.538 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9780526 ZSVOXHGYAXKLNC-OAHLLOKOSA-N 429.549 4.831 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1cccn(Cc2ccccc2Cl)c1=O 10187780 FGDLYNLDIVASJV-UHFFFAOYSA-N 435.680 4.704 0 40 IJAB CCOCc1c(C(=O)OCC(=O)c2ccc(OC)c(Br)c2)oc2ccccc12 11243096 QUOWASQXGFIYEA-UHFFFAOYSA-N 447.281 4.780 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc(OCC)c1OCC 11617408 ZTSVYLXDFXBSHX-UHFFFAOYSA-N 431.489 4.793 0 40 IJAB O=C([C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1)N1CCCC1 12593753 OSHIMQLJFGSJSI-QFIPXVFZSA-N 441.560 4.785 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCc1coc(-c2ccccc2)n1 12629795 CGMYWSQZVIOPJK-QHCPKHFHSA-N 426.472 4.946 0 40 IJAB COc1cc(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc(OC)c1Br 12754502 JQSCIESKARGUBG-UHFFFAOYSA-N 435.318 4.703 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](N[C@H](C)c1ccc(-n2cncn2)cc1)c1ccccc1 12780775 PLFZQWQVIPNSTO-CLOONOSVSA-N 441.535 4.615 0 40 IJAB COc1ccc([C@H](NCC(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1 12920917 VWUGVUOMYSIIEO-JOCHJYFZSA-N 443.316 4.915 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)Cc3csc(-c4ccc(C(F)(F)F)cc4)n3)cc2NC1=O 12946558 RCVVWPHRJXNADH-LLVKDONJSA-N 447.438 4.730 0 40 IJAB CC(=O)Nc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)c1C 13004209 AQEZYXBQKDVOGL-NSHDSACASA-N 425.710 4.775 0 40 IJAB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 13017625 HZQXPWPHBJYMSA-QHCPKHFHSA-N 435.907 4.945 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 14030950 MVCRLYLMIXSHHE-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB O=C(OCc1ccc(-c2ccccc2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 14424244 APKQJUZRVXJIJV-UHFFFAOYSA-N 441.574 4.559 0 40 IJAB CCN(CC)CCNC(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 14739157 UUAUXQSZYSLJNP-UHFFFAOYSA-N 443.547 4.635 0 40 IJAB C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1ccc(S(C)(=O)=O)cc1 15197384 UMIZFEPSNVJBDR-MRXNPFEDSA-N 448.519 4.935 0 40 IJAB O=C([C@H]1CCCO1)N1CCCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 19294051 IEAZFKILRCUZMF-FGZHOGPDSA-N 447.514 4.654 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc2F)cc1 19855590 PRLHZYWSTVTXSM-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1N1CCN(c2cccc(C)c2C)CC1 20191272 SGIQFJAAXBXPAM-UHFFFAOYSA-N 426.568 4.606 0 40 IJAB CCS(=O)(=O)N1c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2C[C@@H]1C 20449163 XLRFWWIKOUKZDO-FQEVSTJZSA-N 448.588 4.630 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1F 21935863 NCNOEDRBSONFSS-MOPGFXCFSA-N 438.528 4.591 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(C)c(C)c2)cc1 22430620 RPBLHXUMYZDARP-UHFFFAOYSA-N 428.598 4.598 0 40 IJAB COc1cccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)c1OC 23144753 JOYOELDRFJXKJO-UHFFFAOYSA-N 442.928 4.510 0 40 IJAB Cc1ccc([C@@H](OC[C@H](O)Cn2cnc3cc(Cl)ccc3c2=O)c2ccccc2)cc1 24060683 CNMNRNJJUNJWQU-QPPBQGQZSA-N 434.923 4.525 0 40 IJAB O=C(Nc1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1)[C@@H]1CCCO1 24928715 LNJJLKVKNOEJBY-QHCPKHFHSA-N 434.561 4.751 0 40 IJAB C[C@H](NC(=O)C1(c2ccc(Br)cc2)CCCC1)c1ccc(-n2cncn2)cc1 26065728 QAANUVVUCDGRPP-INIZCTEOSA-N 439.357 4.719 0 40 IJAB CC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 30881305 OMZVXPKHJJUTHR-HJOGWXRNSA-N 425.617 4.639 0 40 IJAB biogenic,in-vitro CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3Cc2ccccc2Cl)c2ccccc21 32102265 SMOLFNGWDIGKSM-DEOSSOPVSA-N 434.927 4.865 0 40 IJAB CN(C)c1ccc(N2C(=O)/C(=C\c3ccc(O)c(Br)c3)SC2=S)cc1 32790759 HDVQYEROQFWHKG-MHWRWJLKSA-N 435.368 4.627 0 40 IJAB Nn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1ccc(SC(F)F)cc1 32946479 STJGTBWXOOXOOI-UHFFFAOYSA-N 441.573 4.550 0 40 IJAB CC(C)n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc2c(c1)OCCCO2 33087551 JEQIHJZUCPQTQK-UHFFFAOYSA-N 442.516 4.557 0 40 IJAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1O)c1ccccc1Cl 39975545 CJCAEWRVHRFTER-OAQYLSRUSA-N 433.895 4.507 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N3CCCN(Cc4ccc(F)cc4)CC3)o2)cc1C 40051013 MMJWJXNQELPNJW-UHFFFAOYSA-N 435.543 4.765 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 48290790 YMSZTQNUQHZPBD-QHCPKHFHSA-N 431.561 4.676 0 40 IJAB CCN1c2ccccc2-c2nc(SCc3c(F)cccc3Cl)ncc2S1(=O)=O 67260075 QMTRSVPGESVDJC-UHFFFAOYSA-N 435.933 4.757 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)Cc4ccc(Cl)cc4)C3)cc(C(F)(F)F)n2n1 72340914 WOBPRFLOBSJJPN-OAHLLOKOSA-N 436.865 4.659 0 40 IJAB O=C(NCCc1ccccc1)c1ccc2c(=O)n(CCC3=CCCCC3)c(S)nc2c1 90430316 ARSAXROEUIKNGF-UHFFFAOYSA-N 433.577 4.548 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 100982673 YXEPNMZUECRAEI-HKBOAZHASA-N 449.304 4.500 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)ccc2C)cc1 102999637 NSFASMHBSJHZMY-KURKYZTESA-N 428.554 4.569 0 40 IJAB CCOc1cc(C(=S)N2CCOCC2)ccc1OCc1ccc(Cl)c(Cl)c1 138558633 KJENMQUIEPHDDF-UHFFFAOYSA-N 426.365 4.979 0 40 IJAB CCCOc1ccc2[nH]c(C(=O)N[C@H](CC(=O)OC)c3ccc(SC)cc3)cc2c1 199417154 MVBJTDWIGDFYFF-HXUWFJFHSA-N 426.538 4.713 0 40 IJAB O=C(COc1ccc(Br)cc1)NCCSCc1c(F)cccc1Cl 218814584 IZFUQUCKFYOYTQ-UHFFFAOYSA-N 432.742 4.670 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1 220680064 POVVNRGDZSIUHY-GOTSBHOMSA-N 446.613 4.534 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@@H](CC)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 220680849 VUDSLNGENPMAJV-GOTSBHOMSA-N 446.613 4.514 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 222495361 NYDSCNSNJIRWFF-VGOFRKELSA-N 430.976 4.613 0 40 IJAB Cc1nc(-c2ccc(F)cc2)ncc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 222585607 SDSMKLKHGJVLHG-UHFFFAOYSA-N 444.432 4.572 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 222653507 OXGKQVQVFMCUCZ-JOCHJYFZSA-N 442.575 4.834 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222979520 AVBVEIIABQLHIG-LJQANCHMSA-N 430.976 4.833 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 223084152 FFCOOGIXHOIKQE-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223153352 VJMDLBHHKDYUPE-IBGZPJMESA-N 439.408 4.780 0 40 IJAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCC2)c1C 223719846 PBNHJSGITYWFDZ-PKTZIBPZSA-N 440.613 4.541 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 224517925 PXUHCPUNXJIPRH-NRFANRHFSA-N 449.016 4.525 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224803150 GIBIXPOEQWRDTP-GOSISDBHSA-N 445.003 4.960 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1C 225619128 DWZZAEMTRLZLTP-XMMPIXPASA-N 434.967 4.577 0 40 IJAB O=C1O[C@@]2(CCN(C(=O)c3ccccc3-c3ccccc3)C2)CN1Cc1ccc(F)cc1 257323438 WKEFVCNHZFPGGT-AREMUKBSSA-N 430.479 4.730 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NC[C@@H]4CCCN(C)C4)CCOCC3)c2)c1 257339207 ZASJVASTMRMFPH-DEOSSOPVSA-N 434.624 4.768 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)s1 257340775 ZHNBLOFNBPAOLD-MRXNPFEDSA-N 428.533 4.621 0 40 IJAB CCCCc1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1CC 408560514 JIQQKILNPONNFQ-UHFFFAOYSA-N 425.396 4.751 0 40 IJAB CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(CC)cc1)CCCC3 409208180 BQVCDTDDYYPIGJ-UHFFFAOYSA-N 441.622 4.507 0 40 IJAB CN(C[C@@H]1CCCO[C@@H]1c1ccccc1)C(=O)Cc1cn2cc(Cl)cc(Cl)c2n1 586757571 JGHZFOHJNJKPTG-HRAATJIYSA-N 432.351 4.810 0 40 IJAB CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(Br)cc3)c(C)oc2c1 627246 VADJPSXSSTVREJ-UHFFFAOYSA-N 433.254 4.598 0 40 IJAB Cc1ccc(CNC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)cc1 682897 VBXNDDGSFPPUSE-GFCCVEGCSA-N 427.136 4.604 0 40 IJAB COc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccncc2)cc1 915305 BXBZIQJARYFVBS-UHFFFAOYSA-N 442.504 4.680 0 40 IJAB CCOC(=O)[C@](O)(c1ccc(N(C)C(=O)Nc2ccc3ccccc3c2)cc1)C(F)(F)F 2256948 JVFHMRADPDBHFM-JOCHJYFZSA-N 446.425 4.821 0 40 IJAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1cccc2ccccc12 2453682 RPLWEIOSFLNDQM-UHFFFAOYSA-N 425.517 4.759 0 40 IJAB O=S(=O)(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc2ccccc2c1 2790325 KLUJMRMZZXXLCU-UHFFFAOYSA-N 431.439 4.904 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2SC)ccc1C 3227779 KVESMBBKSRHENW-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)oc2cc(C)c(C(C)C)cc12 3515362 OONVNPYQEDSFGH-UHFFFAOYSA-N 436.537 4.810 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)n1-c1ccc(C)cc1 6280011 GYTXHBKIEJLDPB-UHFFFAOYSA-N 436.581 4.792 0 40 IJAB C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 6286469 FDJILNKMTUSLSI-DUXBZUBYSA-N 429.004 4.913 0 40 IJAB O=C(CNc1cc(Cl)ccc1N1CCCCC1)Nc1ccc(N2CCCC2=O)cc1 8163719 ARNSXIOZGQKSHD-UHFFFAOYSA-N 426.948 4.508 0 40 IJAB O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCc2ccccc21 8684501 QTHSBLZZBVBWJS-UHFFFAOYSA-N 435.940 4.516 0 40 IJAB aggregator COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)c1ccc(F)cc1 8781764 ZUADWSZKQKJGGS-UHFFFAOYSA-N 444.509 4.657 0 40 IJAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)c(C)c3cc12 8791628 RRPCMGQOEMEYOR-UHFFFAOYSA-N 448.494 4.577 0 40 IJAB biogenic Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1Cl 8831283 WDZPGDLOEPCFRZ-UHFFFAOYSA-N 448.688 4.519 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)N(C)Cc2ccccc2)nc2ccc(Cl)cc2c1=O 8893357 RQISMGBDVJMWDD-MRXNPFEDSA-N 444.000 4.845 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2Oc2ccccc21 8961103 TWEQAJNGFHCPCO-UHFFFAOYSA-N 430.432 4.538 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(OC(F)F)cc2)cc1 9441437 IWAIRKVLRSCKCJ-UHFFFAOYSA-N 432.448 4.650 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3nc4ccccc4[nH]3)[C@@H]2c2ccccc2)cc1 9468572 YPSRVNBEHQXKRB-YKSBVNFPSA-N 440.503 4.695 0 40 IJAB COc1cccc(Nc2nnc(SCc3cc(=O)oc4cc(OC)ccc34)s2)c1 9509147 YSZVZOSREAIQPO-UHFFFAOYSA-N 427.507 4.698 0 40 IJAB C[C@@H](Oc1cc2ccccc2cc1C(=O)NCc1ccccc1)C(=O)NCc1cccs1 9578591 HXIOAZKRFJLYCU-GOSISDBHSA-N 444.556 4.915 0 40 IJAB COc1ccc(CNc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)cc1OC 9662450 PFLFEYSVPHAJAV-UHFFFAOYSA-N 438.597 4.795 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sc(C)nc3c2)cc1 11617347 YHEOFOREFRNDPY-UHFFFAOYSA-N 431.583 4.668 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCCC2)cc1C 11765245 BOGFCPYSAWXZMX-OAQYLSRUSA-N 446.016 4.739 0 40 IJAB CN(Cc1ccc2ccccc2c1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 12745954 FRTISKCTUFXDIN-LJAQVGFWSA-N 449.554 4.919 0 40 IJAB CC(C)CCN1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12869874 YERCQOBOJFQDQM-SIBVEZHUSA-N 449.982 4.899 0 40 IJAB biogenic COc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878323 GYCDVMABYVANIP-UHFFFAOYSA-N 445.013 4.991 0 40 IJAB O=C(CCSc1ccccc1F)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 13002727 JLONISAKENNXNH-UHFFFAOYSA-N 447.535 4.773 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccccc1SC 13069564 JVOYRQAXDDWGPL-UHFFFAOYSA-N 426.369 4.614 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c1 13102115 ATBVZQHUNCLCQZ-UHFFFAOYSA-N 428.492 4.984 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1c(C(=O)OCC)oc2ccccc12 13138229 APINOSASRKQDLX-UHFFFAOYSA-N 448.441 4.878 0 40 IJAB FC(F)(F)c1cccc(N2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)c1 13330930 WPXSTPYDVNEEHY-UHFFFAOYSA-N 447.482 4.880 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712656 QWNXWNAPFBJKNL-INIZCTEOSA-N 435.760 4.830 0 40 IJAB Cc1c(Cl)cccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3cccs3)cc2C1=O 13856609 XDTNHBQJHLCCOY-UHFFFAOYSA-N 439.876 4.550 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SC[C@@H]1CCCO1)O[C@H](C)C2 14128594 VPVUECPBQDGVFM-APWZRJJASA-N 427.566 4.610 0 40 IJAB COc1cc(C)ccc1NC(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1 15880728 XLEGPVFYWOKULV-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1 15882201 UPODWDAOFDBKBK-UHFFFAOYSA-N 436.581 4.743 0 40 IJAB O=C(Nc1ccc(I)cn1)c1cccc(OCc2ccccc2)c1 17096743 MUWHZGCOWHSHAC-UHFFFAOYSA-N 430.245 4.518 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2ccc(C(C)C)cc2)cc1 17097991 TUEZEDWGQXDWLU-UHFFFAOYSA-N 432.520 4.994 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccco1)c1ccc(Br)cc1 17169618 XFIKAKQKSURXNP-UHFFFAOYSA-N 425.282 4.887 0 40 IJAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nc(NC2CC2)c2ccccc2n1 17736305 SDYCFZMYZQENQL-UHFFFAOYSA-N 430.936 4.747 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccccc1Cl 19825541 UMYWUZWTUBVSSJ-UHFFFAOYSA-N 435.940 4.773 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H]2CCCc3ccccc32)cc1 20481579 VQOLIQWQRSULRO-HSZRJFAPSA-N 434.561 4.628 0 40 IJAB COc1cc(-c2cc(C(=O)NCc3nc(C)cs3)c3ccccc3n2)cc(OC)c1OC 21482376 MKRVVXLOOROQCJ-UHFFFAOYSA-N 449.532 4.623 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCCc2ccccc21 26089891 WHVGOIJBQAMIGE-UHFFFAOYSA-N 433.558 4.519 0 40 IJAB COc1cc(F)c(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1OC 26534564 PDUBPTGAFDMHSV-UHFFFAOYSA-N 444.509 4.920 0 40 IJAB CCOc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccccc2OC)cc1 28527793 SLLRJEWYFUJJDO-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB CN(C)C(=O)c1ccc(NC(=O)COc2ccccc2-c2nc3ccccc3s2)cc1 32888483 JFXZBGIYMOGYES-UHFFFAOYSA-N 431.517 4.683 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCOc1ccc(Br)cc1 32960961 LQHXWZDVGHXZAM-UHFFFAOYSA-N 447.373 4.794 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)cc1C 34701581 ONZNTWWEFWPVIY-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)c1ccccn1 35312536 PXPKPWNCEYQSES-XMMPIXPASA-N 441.556 4.843 0 40 IJAB COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3cnccc3o2)c(O)c1 36353318 JPMROIWDRHDDAJ-UHFFFAOYSA-N 440.253 4.619 0 40 IJAB CN1C(=O)/C(=C\c2ccc(COc3ccc4cc(Br)ccc4c3)o2)N=C1S 36611152 WXKOWANKWSMJRM-VCHYOVAHSA-N 443.322 4.873 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1 38518389 AGIZCYJQBIDTKI-UHFFFAOYSA-N 438.871 4.966 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1OCC 39743920 PUDSKQYRKABDQK-GOSISDBHSA-N 428.548 4.713 0 40 IJAB Cc1occc1C(=O)Nc1nc(CC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cs1 40129594 CTIPQGWIWPMVME-UHFFFAOYSA-N 425.554 4.795 0 40 IJAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N(Cc3ccccn3)c3ccc(F)cc3)c12 48291109 HTULIJRJEGOEDP-UHFFFAOYSA-N 441.466 4.918 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1cc(F)ccc1F 57487552 GALCBYCBLHEPPI-UHFFFAOYSA-N 447.463 4.595 0 40 IJAB Cc1noc(C)c1CN(Cc1c(C)noc1C)[C@H](C(=O)N1CCCCC1)c1ccccc1 58355100 JPAVIWAPTBRNDY-DEOSSOPVSA-N 436.556 4.652 0 40 IJAB CC(=O)c1cccc(NS(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)c1 64317456 PQPAYYSWFZVUFX-UHFFFAOYSA-N 437.340 4.576 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n(CC(C)C)c(=O)c2[nH]1 67237883 ABHQQIGYAWKJAL-UHFFFAOYSA-N 439.368 4.727 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 72377148 NEWBXMJUQHKLRU-NRFANRHFSA-N 449.942 4.705 0 40 IJAB CCOC(=O)C1CCN(c2ccc(NCc3cc4cc(C)cc(C)c4[nH]c3=O)cc2)CC1 72396165 KXILREZWOMTYII-UHFFFAOYSA-N 433.552 4.537 0 40 IJAB CC(C)(C)OC(=O)Nc1cccc(CC(=O)NCCc2coc(-c3ccc(F)cc3)n2)c1 95459233 UBAIUERNAAVWGK-UHFFFAOYSA-N 439.487 4.729 0 40 IJAB CC[C@H](NC(=O)c1cccnc1SC(F)(F)F)[C@H](O)c1ccc(C(F)(F)F)cc1 95992924 HVFFAMQQQADFSN-UONOGXRCSA-N 438.393 4.954 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 102741081 LSSSCLSZTSZTQM-KMDXXIMOSA-N 441.462 4.667 0 40 IJAB Cc1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1 102834388 CGGNAHKRVUECAY-RKAKKKFESA-N 429.362 4.592 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c1 219181566 CCMSNAVEELXNGV-IBGZPJMESA-N 446.572 4.720 0 40 IJAB CC1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c2)CC1 220000487 NSNFRDRFTGVAJF-IBGZPJMESA-N 442.625 4.896 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)c(C)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220724553 IUPPKMMLPRIXMF-PXNSSMCTSA-N 437.005 4.687 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223193283 UGHWJTPPRCWEOW-FQEVSTJZSA-N 430.976 4.570 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223258020 SGSKHHLKXLWOHY-ATIYNZHBSA-N 444.575 4.620 0 40 IJAB OCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223594124 ZNKUDINNLMLJRT-RTBURBONSA-N 434.348 4.613 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224307312 PMJZEKLELROYDQ-FQEVSTJZSA-N 436.980 4.656 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224838181 ILXGIKCUGXQYEW-SFHVURJKSA-N 445.003 4.960 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 225377749 DZNATTFOUNMILV-VQTJNVASSA-N 442.625 4.569 0 40 IJAB CC(C)N(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(C)C 255935870 AGUBLBMTWBHNED-UHFFFAOYSA-N 429.977 4.720 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3c(C)noc3C)CC2)on1 257277615 NYSUAKBTWIGGDJ-IYARVYRRSA-N 437.544 4.872 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3OC)o2)s1 257307502 SYXFBNUZFWQTTK-SFHVURJKSA-N 440.569 4.838 0 40 IJAB COc1cccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccccc4Cn4ccnc4C)C[C@@H]32)c1 257328501 XFWOPAKCXPJUKT-LSCGWGKXSA-N 443.591 4.979 0 40 IJAB Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCCN(Cc3ccccc3Oc3ccccc3)C2)n1 257335718 YLNQXCHMQXHTPD-MHZLTWQESA-N 444.579 4.833 0 40 IJAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1OCC 408588687 XTRDXSNRJZPTHR-UHFFFAOYSA-N 433.313 4.761 0 40 IJAB CSc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 409320299 CPJXJXSQGVQBFN-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(C)c1ccccc1 409372879 RTVJULUERCLJEB-WNLYKICVSA-N 427.500 4.683 0 40 IJAB CCNC(=O)c1ccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 510055238 JWFRFRQEKMNKAN-KRWDZBQOSA-N 449.551 4.628 0 40 IJAB COC(=O)c1c(NC(=O)COc2cc(Cl)ccc2Cl)sc2c1CC[C@@H](C)C2 729934 DXQUBTOPJPBVDJ-SNVBAGLBSA-N 428.337 4.984 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2)no1 947654 UJZZLAACWUZYEZ-UHFFFAOYSA-N 449.488 4.828 0 40 IJAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 1105205 YPYFUXFHEQDTTI-UHFFFAOYSA-N 439.364 4.791 0 40 IJAB O=c1c2c3c(sc2n(Cc2ccc(F)cc2)c(=O)n1-c1cccc(Cl)c1)CCC3 2214541 VNUYUGVENPRLKZ-UHFFFAOYSA-N 426.900 4.543 0 40 IJAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1 2407928 RJVSYSMTEOLZRO-UHFFFAOYSA-N 435.531 4.578 0 40 IJAB O=S(=O)(NC[C@@H](Nc1ccc(Br)cc1)c1ccccc1)c1ccccc1 2907925 WHURVJOYJYRSLH-HXUWFJFHSA-N 431.355 4.581 0 40 IJAB COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)c1 3290470 INSNQNKHYRMMMO-HXUWFJFHSA-N 440.293 4.995 0 40 IJAB O=C(COC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)c1ccc(Cl)s1 3302443 CKZVDAJXGWVQKV-HZPDHXFCSA-N 431.941 4.523 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(C(F)(F)F)n1C)c1ccccc1 3440198 WMTJNXUITYZJNH-MRXNPFEDSA-N 436.459 4.623 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1 9207901 TYVXBQSIUAZVLC-MBSDFSHPSA-N 436.943 4.639 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1 9217154 IHDHUZFRUGOZJM-UHFFFAOYSA-N 433.552 4.786 0 40 IJAB CCCCN(CCCC)C[C@@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 9232713 OTUHFBWVPJZGPB-XMMPIXPASA-N 446.657 4.762 0 40 IJAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)c1cccc2ccccc12 9245547 AGUCHSMOKTUIKL-MUUNZHRXSA-N 434.495 4.713 0 40 IJAB Cc1cccc2nc(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCO4)n12 9289292 BOEITEYTXAFBGV-UHFFFAOYSA-N 428.492 4.619 0 40 IJAB COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)c1 9345140 LJEIAOFJAGIQLV-UHFFFAOYSA-N 431.448 4.682 0 40 IJAB O=C(c1ccccc1)N1CCCC[C@@H](Sc2ncnc3sc4c(c23)CCCC4)C1=O 9434070 CIJKIYXJCHCXMJ-GOSISDBHSA-N 437.590 4.884 0 40 IJAB Cc1cc(C(=O)COc2ccc(Br)cc2CO)c(C)n1Cc1cccs1 9442353 GXCQOWOOQIPSCH-UHFFFAOYSA-N 434.355 4.731 0 40 IJAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1Oc1cccc(C)c1 9493913 BEDFMAQKPYSWJY-UHFFFAOYSA-N 426.494 4.555 0 40 IJAB CC(C)Cn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccccc1F 9507137 ZICVTFOYUXXGIK-HNNXBMFYSA-N 430.524 4.849 0 40 IJAB CS(=O)(=O)Cc1ccc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)cc1 9822637 CNBYTMRISQIMGQ-UHFFFAOYSA-N 438.530 4.886 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)[nH]2)cc1 10076541 PUCBTRXTJZKJDN-UHFFFAOYSA-N 437.550 4.643 0 40 IJAB O=C(CSc1ccc(NC(=O)c2cccs2)nn1)Nc1ccccc1C(F)(F)F 11739366 IYOZKTSAUPOXHJ-UHFFFAOYSA-N 438.456 4.540 0 40 IJAB COc1ccc(-c2cc3nccc(C4CCN(C(=O)OC(C)(C)C)CC4)n3n2)cc1OC 12142662 PMDWVMNNAZVLAW-UHFFFAOYSA-N 438.528 4.528 0 40 IJAB Cc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)c1 12415509 QDNSQCCOQGJYIV-UHFFFAOYSA-N 448.910 4.783 0 40 IJAB COc1cc(C(=O)N[C@@H](C)c2ccncc2)cc(Br)c1OCc1ccccc1 12551671 UANCLDGIJDYYMF-HNNXBMFYSA-N 441.325 4.923 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)C3CCCCC3)cc2c1 12643948 HCBZTILXMGGPLI-UHFFFAOYSA-N 432.520 4.674 0 40 IJAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 12799127 SHKOKIJFIKOFLY-JOCHJYFZSA-N 443.576 4.563 0 40 IJAB Cc1ccsc1[C@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1cccc(C)c1C 12868958 JEMNNGBWARYDRF-GOSISDBHSA-N 442.610 4.828 0 40 IJAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4ccc5[nH]ccc5c4)ccc23)cc1 12893047 KUJNTYSYODCPFI-UHFFFAOYSA-N 440.455 4.967 0 40 IJAB biogenic O=C(c1ncoc1-c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13565392 PPHDJKATKOJSKJ-UHFFFAOYSA-N 429.545 4.951 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)NCc1cccs1 13955505 XAUHBQNAUFRPMQ-XMMPIXPASA-N 429.545 4.790 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c(C)c1 15936536 XPGVCGMHUZTFTC-UHFFFAOYSA-N 426.538 4.955 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)COc1c(C)cc(Cl)cc1C 16044054 UUEYENZUKAOMTJ-UHFFFAOYSA-N 426.738 4.765 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1 19500910 MRAVUJGLEKUTNH-MBOZVWFJSA-N 449.521 4.626 0 40 IJAB Cc1nc(CN(C)Cc2cccc(Cl)c2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 19698575 FCLWMBAHIKBRQF-UHFFFAOYSA-N 438.934 4.689 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)CCc2ccccc2)CC1 19700452 JQKUETNJJDBNLK-UHFFFAOYSA-N 440.587 4.884 0 40 IJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 20108106 QUJAUDDEDOMEGE-QFIPXVFZSA-N 442.512 4.731 0 40 IJAB N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c(-c3ccccc3F)coc2c1 20411578 RMUHLGNISUGGFC-JOCHJYFZSA-N 442.446 4.556 0 40 IJAB biogenic CC[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20453090 GHNFLAVUIJURRV-JOCHJYFZSA-N 440.540 4.597 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1cccc2ccccc12 20634807 GEJXANOZCRNCJN-NRFANRHFSA-N 428.488 4.669 0 40 IJAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Oc2ccccc2Cl)cc1 24401288 WROPVCCURZRLIP-UHFFFAOYSA-N 444.940 4.612 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc3n2)o1 32788506 NZTYBILDDFBUIS-UHFFFAOYSA-N 440.503 4.793 0 40 IJAB C[C@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1)c1ccc(-n2cncn2)cc1 32847956 NIOCKVARKBNYEO-INIZCTEOSA-N 428.458 4.975 0 40 IJAB COC(=O)c1cc(-c2ccccc2F)nc2c1c(=O)[nH]c(=S)n2[C@H](C)c1ccccc1 36617300 ZBGRZNLZTBRWOG-CYBMUJFWSA-N 435.480 4.656 0 40 IJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 44885832 ZUJCHXNEVTYPLR-JOCHJYFZSA-N 442.512 4.731 0 40 IJAB COc1cc(NC(=O)c2sc(-n3cccc3)nc2-c2ccccc2)cc(OC)c1OC 61718124 KSDHCINVGVUDEH-UHFFFAOYSA-N 435.505 4.879 0 40 IJAB Cc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1 64999086 JNDLDBQIVHDSOF-UHFFFAOYSA-N 427.460 4.550 0 40 IJAB O=C(NC[C@H]1COc2ccccc2C1)c1cccnc1Oc1cccc(Br)c1 69348641 QGYIXNOXBATNOF-HNNXBMFYSA-N 439.309 4.618 0 40 IJAB O=C(O[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F)c1ccnc(N2CCCCC2)n1 72310805 SSSDUDIOTCFGNQ-HNNXBMFYSA-N 433.352 4.946 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1Cl 72328718 WSSGFPNXCRMWKN-UHFFFAOYSA-N 438.959 4.708 0 40 IJAB CCCN(CCC)C(=O)c1ccc(NC(=O)NCCC[C@](C)(CC)C2OCCO2)cc1 79015160 RWIOEDUUIVSUBM-DEOSSOPVSA-N 433.593 4.640 0 40 IJAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)[C@@H](c1ccccc1F)N1CCOCC1 89814035 RSOHOQZATVIQFK-HXUWFJFHSA-N 445.947 4.538 0 40 IJAB O=C(Nc1ccc(OCc2ccccc2)cc1)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2 100863003 JGVXARAXALLHDY-ITYMFSOSSA-N 428.536 4.791 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cccc(C)c2C)cc1 113937676 FNPSRHFMZCBLMW-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CCc1ccc(OCC(=O)NCc2ccc(OC(C)C)c(OC)c2)c(Br)c1 218863465 ZSSMBBIVPNWTKY-UHFFFAOYSA-N 436.346 4.503 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 223991652 XHDXLVINWDLSAW-QHCPKHFHSA-N 442.625 4.901 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1 224123796 UHANFTAKLYOZFT-HSZRJFAPSA-N 434.561 4.628 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCCc1cccc(OC(C)C)c1 224926381 XAXHSJSSKUGBJY-BWAHOGKJSA-N 446.547 4.895 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 225423778 KFIZERFDJFMIOB-NHCUHLMSSA-N 426.626 4.852 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)C[C@@H]3CCCO3)CC2)on1 257251468 JQXHEZXCVPUQJC-FHWLQOOXSA-N 440.588 4.697 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)C2)cc1 260899506 LLQXECAPNGBTIR-TZIWHRDSSA-N 442.625 4.571 0 40 IJAB O=C(COC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccc1 408697904 MNBUXQCLXBHFPH-UHFFFAOYSA-N 435.842 4.767 0 40 IJAB Cc1ccccc1CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1 409062912 CTXFCOVJARMAKR-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409356883 HWKZLFYZYFOABE-VCHYOVAHSA-N 430.913 4.722 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409361848 QBGQIPWGNQMFOH-UHFFFAOYSA-N 444.601 4.989 0 40 IJAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)Nc1ccc2c(c1)OCCO2 1006924 YFEWUEAZUQJACP-UHFFFAOYSA-N 435.530 4.860 0 40 IJAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2094340 ZTYAPXDYSQSRBJ-IBGZPJMESA-N 429.513 4.517 0 40 IJAB biogenic Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CCCCCC3)CC(=O)N21 2109198 RPGHJCQAGNWENJ-IGKIAQTJSA-N 441.575 4.884 0 40 IJAB biogenic CCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Br)cc1 2389469 LVDVACQOTBFVQC-CLOONOSVSA-N 426.291 4.926 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cc2)n1 3406856 YDNANIFASJEVIX-UHFFFAOYSA-N 426.524 4.726 0 40 IJAB Cc1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)c1 3635625 ZTIWHKMQPBNHLG-UHFFFAOYSA-N 431.517 4.905 0 40 IJAB CCOC(=O)N(C)C1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 5829935 YDHQQGLVBFEOCO-UHFFFAOYSA-N 426.532 4.868 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c1 6146778 UKEANKLPKLCZBQ-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1ccc(F)cc1 8598669 HQMWEZAFTLZGCJ-UHFFFAOYSA-N 445.446 4.547 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 8810406 BPJUSNBHNQAPBO-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB Cc1cc(N2CCCC2)ccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 9216599 WSWDMOKNTAREKL-UHFFFAOYSA-N 435.549 4.648 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1ccc(Cl)cc1 9225773 SEGJENHKZZHTMI-HSZRJFAPSA-N 438.911 4.959 0 40 IJAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9283593 ITMRLWWSBLPSMT-SECBINFHSA-N 430.839 4.867 0 40 IJAB Cc1c(Cl)cccc1-n1c(SCc2cn3cccnc3n2)nc2ccccc2c1=O 9403786 RQCOOJRIMRIEDX-UHFFFAOYSA-N 433.924 4.683 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C)Cc3ccc(Cl)s3)c(=O)c12 9478195 UMOKYIHGOVODBG-UHFFFAOYSA-N 443.981 4.807 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N1CCC(c2ccccc2)=N1 9580446 RDOCAWQWVRIVNH-UHFFFAOYSA-N 435.553 4.772 0 40 IJAB C[C@H]1Cc2cc(-c3csc(Cc4nc5ccccc5s4)n3)ccc2N1S(C)(=O)=O 9796085 BSZSZBUMIZHXKB-ZDUSSCGKSA-N 441.603 4.721 0 40 IJAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 9950495 LZWKBDLQQPZBPD-CQSZACIVSA-N 437.550 4.519 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)c1cccs1 10024392 FBMGATDOEVNNBC-UHFFFAOYSA-N 428.560 4.625 0 40 IJAB O=C(NCCSc1ccc(Cl)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10332695 UHOVVMMNWKXSMK-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB Cc1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 12535941 SCQJKUZYHGPTIK-LRDDRELGSA-N 426.510 4.705 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)NCc4ccccc4Cl)c(=O)c23)cc1 12795260 HLTXYUPCNUXTLF-UHFFFAOYSA-N 437.952 4.793 0 40 IJAB C[C@@H](c1nc2ccccc2s1)N(C)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 12936630 BRPJJYSWNKTDKL-LMKMVOKYSA-N 444.560 4.867 0 40 IJAB Cc1nc2ncccc2c(=O)n1-c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 15729585 NDGRIVNGXGDJMR-UHFFFAOYSA-N 425.275 4.648 0 40 IJAB O=C1CC2(CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)Oc2ccccc21 16689618 MNCXSADLHVFAEP-UHFFFAOYSA-N 425.484 4.951 0 40 IJAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)ccc1O 16749763 SFQPSBJEJMAMBL-XMMPIXPASA-N 441.483 4.685 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCO)C3=O 16752024 DVVGUGHABKWLIC-NRFANRHFSA-N 439.939 4.980 0 40 IJAB O=C(Nc1cccc(Cl)c1)Nc1nc(CCC(=O)N2CCc3ccccc32)cs1 16849213 IEBUZDOMUAHVFV-UHFFFAOYSA-N 426.929 4.962 0 40 IJAB Cc1ccnn1[C@H](C)C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19238254 CVSBLEVHIOEDJY-HUUCEWRRSA-N 449.502 4.696 0 40 IJAB CCCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(C(=O)C2CCCC2)C1 19503532 UGVANFFPIOBOQG-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)n1 19585297 YXLDFTNGLHJMLT-LJQANCHMSA-N 442.350 4.889 0 40 IJAB CCCn1ncc2ccc([C@@H]3CCCN(C(=O)c4csc(Cc5ccccc5)n4)C3)nc21 19742466 KTZVUNSIFLYWRV-HXUWFJFHSA-N 445.592 4.908 0 40 IJAB Cc1ccccc1CN1CCC(c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)CC1 19766571 HZVVDPWGAGNGAS-UHFFFAOYSA-N 432.543 4.542 0 40 IJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20108749 HNVLEOQQWBDMQS-QFIPXVFZSA-N 444.597 4.664 0 40 IJAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1N1CCN(c2cc(Cl)ccc2C)CC1 20191259 RIEPODGXKSGDQY-UHFFFAOYSA-N 446.986 4.951 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)no2)cc1 20896639 OJIVICCEPUYODR-UHFFFAOYSA-N 436.518 4.729 0 40 IJAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 23605927 FUVXFYMUDFKHAM-UHFFFAOYSA-N 437.421 4.881 0 40 IJAB CCOc1ccc(C(C)=O)cc1CS[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 24520812 GQOMPBCLFAFKJD-INIZCTEOSA-N 440.565 4.674 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cn1 25458331 WHFATDXWSQDYNX-UHFFFAOYSA-N 436.320 4.750 0 40 IJAB Cn1c(NC(=O)c2ccc(COc3ccccc3Br)o2)nc2ccccc21 28229876 OTPPGZPVVLMKGE-UHFFFAOYSA-N 426.270 4.760 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CCN(C)C[C@@H]4c4ccccc4)cc3)o2)c1 30997457 ZFMLXPMACZKHEZ-XMMPIXPASA-N 438.531 4.841 0 40 IJAB CCn1ncc2c(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)cc(-c3cccs3)nc21 31269613 MUUSNBKAXGCZTI-QHCPKHFHSA-N 446.576 4.766 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1cccc(-c2nncn2C)c1 32028595 PWEDPFJJSLQEHH-UHFFFAOYSA-N 448.324 4.867 0 40 IJAB O=C(NC1CCCCC1)[C@H](/C(Cl)=C/c1ccccc1)N1CCN(c2ccccc2)CC1 34720011 CCYJKVSNKCOMKK-MKEBKOIESA-N 438.015 4.906 0 40 IJAB COc1ccc(Oc2ccc(CNC(=O)c3cc4cc(OC)ccc4nc3C)cn2)cc1 48302085 OLLPTMOAKFLTCE-UHFFFAOYSA-N 429.476 4.678 0 40 IJAB C[C@H]1CCc2sc3ncnc(N4CCN(CCOc5ccc(Cl)cc5)CC4)c3c2C1 54290474 DVULIVOJNMMJIE-INIZCTEOSA-N 443.016 4.671 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)c1 67216969 DJZGCBRZBQQXHU-UHFFFAOYSA-N 441.622 4.947 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)C45CC6CC(CC(C6)C4)C5)C3)cc(C(F)(F)F)n2n1 72340900 NCWBHZHHGUPEQD-QCYTXABWSA-N 446.517 4.979 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@@H]2CCCN(CC(=O)NCc3ccccn3)C2)n1 72353964 UVDFPTCINADTNA-JOCHJYFZSA-N 448.998 4.525 0 40 IJAB CCOc1ccc(CN2CCC[C@H](c3cccc(Nc4nc(C)cc(C)n4)n3)C2)cc1CO 72376111 GPDZNQAHGLHQOW-NRFANRHFSA-N 447.583 4.503 0 40 IJAB O=C(CNc1cccc2c1CN(c1ccccn1)C2)Nc1ccc(OC(F)(F)F)cc1 89883849 MFSRDGSQAQTOIK-UHFFFAOYSA-N 428.414 4.551 0 40 IJAB COc1cccc(-c2ccc3cc(C(=O)NCCc4ccncc4)c(-c4cocn4)n3c2)c1 96267050 DEWSWJOKCSSMGJ-UHFFFAOYSA-N 438.487 4.637 0 40 IJAB CC(C)CC(=O)NC[C@H]1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ccccc32)CC1 100657901 MHDSPFATWIIXRF-KDURUIRLSA-N 442.625 4.810 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108897444 YXQMNNQGQZIRQX-JVGYHMDPSA-N 447.000 4.624 0 40 IJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 219391235 IUZAGXJCWQOLHI-GOSISDBHSA-N 431.945 4.928 0 40 IJAB Cc1cccc(C)c1NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222379222 YLCZNTJWKSORDW-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223130659 JDMIAWGVKXUCTQ-FQEVSTJZSA-N 438.612 4.737 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1NC(=O)C(C)C 223501526 DDNCPTCBABDWOQ-QGZVFWFLSA-N 434.627 4.968 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223921948 OBJLERPCMOGZOA-HNNXBMFYSA-N 439.408 4.947 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(OC)cc1 223942407 CXWOGEHDYHGDOJ-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224425006 NMZTXFANAOTGOH-FQEVSTJZSA-N 442.625 4.675 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 224443940 YRUGWKNCWNIDNJ-UHFFFAOYSA-N 428.941 4.803 0 40 IJAB O=C(NCCOc1ccc(F)cc1)C1CCN(Cc2cccc(Cl)c2Cl)CC1 224541833 TWZDOIZFQNJUSE-UHFFFAOYSA-N 425.331 4.540 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224696642 ICAAPKVKEPJHOY-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224704943 OHADPYPFBNHMFX-LJQANCHMSA-N 442.987 4.893 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1Cc1cccnc1 225007764 MNGSATQYTLNWLP-RPWUZVMVSA-N 431.609 4.858 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1OC 225176109 KQGDUHWZOCKSRM-FCHUYYIVSA-N 436.537 4.517 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 225382252 WWISZGUQXPIZFC-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225611712 FSMPXAWJKMCWGS-RUZDIDTESA-N 448.994 4.885 0 40 IJAB Cc1cc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1Br 225772539 QZRFSBLNNXREBU-UHFFFAOYSA-N 448.430 4.717 0 40 IJAB COc1cn(-c2ccc(F)cc2)c(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1=O 226795231 VIGQXKCSEZVFMZ-UHFFFAOYSA-N 443.887 4.981 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 245239653 LLGMNZJAUKGBDU-RNIPGJKVSA-N 439.533 4.670 0 40 IJAB CC(C)(C)C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1 257344506 ZXQARFKSROHQPG-UHFFFAOYSA-N 435.008 4.776 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1 408701958 IDUHLXMTSDVOQN-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408921441 ADHXDVJHHBGSSW-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB COc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 408972803 FWKRMHXJZDSOOX-RUZDIDTESA-N 432.545 4.764 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@@H](C)C[C@@H]2[C@]1(O)C(F)(F)F 409052997 GAOKWIKVFOPNDW-YBXNYSAGSA-N 439.261 4.646 0 40 IJAB Cn1c(CN2CCCC[C@@H]2c2nnc(C3CCOCC3)o2)nc2cc(C(F)(F)F)ccc21 575955984 FMYSZYNCONLLBS-GOSISDBHSA-N 449.477 4.596 0 40 IJAB COc1ccc2[nH]cc(CCNC(=O)Cc3csc(-c4ccccc4Cl)n3)c2c1 603329026 OMMQDLBUCIORRM-UHFFFAOYSA-N 425.941 4.855 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccc(F)c1 643564549 RUZPRYYCGUBMIE-NRFANRHFSA-N 426.532 4.627 0 40 IJAB Cc1ccc(N2CCN(CC(=O)N(C)[C@H](c3ccccc3)c3ccc(F)cc3)CC2)c(C)c1 1560018667 AVSKDQQFGZSGAA-MUUNZHRXSA-N 445.582 4.813 0 40 IJAB Cc1cc(Br)c(O)c(NC(=O)c2nccnc2SCc2ccccc2)c1 1631609321 IVPQYSLTCCVARP-UHFFFAOYSA-N 430.327 4.798 0 40 IJAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc(C)c1Cl 2037912026 CMPWTUAPHRSVHZ-XMMPIXPASA-N 426.944 4.874 0 40 IJAB Cc1c(NC(=O)c2ccc(OCc3ccccc3Cl)cc2)c(=O)n(-c2ccccc2)n1C 719137 SHWARDRQEOLITO-UHFFFAOYSA-N 447.922 4.969 0 40 IJAB Cn1c(SCC(=O)Nc2cccc3ccccc23)nc2sc3c(c2c1=O)CCCC3 869094 XLTUEOXGXAHUPE-UHFFFAOYSA-N 435.574 4.758 0 40 IJAB O=C(COC(=O)c1ccccc1Br)c1ccc(OC(=O)c2ccccc2)cc1 992715 ATXPFSGADIBAAF-UHFFFAOYSA-N 439.261 4.708 0 40 IJAB CC1(C)Cc2nc3sc4c(SCC(=O)Nc5ccccc5)ncnc4c3cc2CO1 2220786 KWHJHWNOWUHWHW-UHFFFAOYSA-N 436.562 4.822 0 40 IJAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)sc(C)c1C 2437392 BTDWZDDWXVQVAO-KBPBESRZSA-N 440.569 4.842 0 40 IJAB CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 2632348 OZOKOODJXVECFX-UHFFFAOYSA-N 443.528 4.628 0 40 IJAB NC(=O)C1CCN(C(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)CC1 3265717 FDJQEFSCXXURFY-UHFFFAOYSA-N 435.527 4.906 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1 3346796 DAJIOAJIRMMUHK-INIZCTEOSA-N 443.347 4.991 0 40 IJAB O=C1c2ccccc2C(=O)N1CCSc1nnc(SCc2ccc(Cl)cc2)s1 3451326 FEJMYROCTSLTIW-UHFFFAOYSA-N 447.994 4.872 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 3501951 IAZWVBIIVOWSDS-UHFFFAOYSA-N 433.508 4.623 0 40 IJAB Cc1sc2nc(SCC(=O)N[C@@H](C)c3ccccc3)n(CC(C)C)c(=O)c2c1C 3542897 SFNIDHBBPSEGQY-HNNXBMFYSA-N 429.611 4.700 0 40 IJAB Clc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCO4)n2c1 4794047 JOJYQUSIRSQJTB-UHFFFAOYSA-N 448.910 4.964 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCCC(C)C)n2[C@H]2CCCC[C@H]2C)cc1 5830227 WCJSQYATMBZVJM-XLIONFOSSA-N 430.618 4.959 0 40 IJAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)c1cccc(Cl)c1 8432695 VDRWJWNLEATANY-OAHLLOKOSA-N 447.874 4.564 0 40 IJAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21 8589974 NFHRWJMXNCWJAE-JOCHJYFZSA-N 430.342 4.673 0 40 IJAB COc1cc(-c2nnc3sc(-c4cc(Cl)ccc4Cl)nn23)cc(OC)c1OC 8706339 SBINLIPSQLMGCA-UHFFFAOYSA-N 437.308 4.852 0 40 IJAB COc1ccc(NS(=O)(=O)/C=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1 8855431 NUOYRBICUUYOHJ-YPKPFQOOSA-N 443.496 4.835 0 40 IJAB Cc1ccc(/C=C/C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 8869698 CVNRTCPHJNDOCR-RBNVVWFDSA-N 425.594 4.522 0 40 IJAB Cc1csc(SCc2ccccc2C(=O)Nc2ccc(N3CCOCC3)cc2)n1 8893772 ZSBVSEGGYINJHV-UHFFFAOYSA-N 425.579 4.833 0 40 IJAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)cc1 9189595 IFALMAUIPVUORM-HXUWFJFHSA-N 449.580 4.703 0 40 IJAB biogenic O=c1[nH]c(CN2CCN(c3ccccc3Cl)CC2)nc2scc(-c3ccccc3)c12 9367940 INKUUAIUXJDYKJ-UHFFFAOYSA-N 436.968 4.627 0 40 IJAB COc1ccccc1-c1nc2c3c(C)c(C)n(-c4ccc(Br)cn4)c3ncn2n1 9419016 RCFPLRZKLZYMMB-UHFFFAOYSA-N 449.312 4.518 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1C)c1ccccc1 9466944 BPFJOYCGRZBHLD-QGZVFWFLSA-N 444.560 4.795 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccccc3OC)[C@H]2c2ccccc2)cc1 9683647 ZHWZUBSGKQAYHW-JYFHCDHNSA-N 444.531 4.505 0 40 IJAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(Cl)cc1Cl 9848716 ZVPDIYLILPDOAF-UHFFFAOYSA-N 435.380 4.723 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(OC)ccc4o3)cc2)c1 9892032 FSROYRJXNGJQEG-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB COc1cc(CNC(=O)CSCc2ccc(Cl)c(Cl)c2)cc(OC)c1OC 11680364 PCXXGVFHZDHMNH-UHFFFAOYSA-N 430.353 4.569 0 40 IJAB CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 12441065 MHOXSATZSXBOOE-UHFFFAOYSA-N 445.441 4.747 0 40 IJAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 12739108 SMIQCXYKJPZTIA-XMSQKQJNSA-N 436.515 4.547 0 40 IJAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc5ccncc5c4)c23)C1 13071142 IEMDYBLZNGXMQC-INIZCTEOSA-N 446.576 4.989 0 40 IJAB Cc1csc(=O)n1CCSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 14067201 UZQMYDDBQMKKDQ-UHFFFAOYSA-N 432.958 4.564 0 40 IJAB COc1ccc(C)cc1CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1 14170175 MHSJEEADMXRPEU-KRWDZBQOSA-N 430.957 4.838 0 40 IJAB CC(C)N(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1cccc(Cl)c1Cl 14188645 HDAFHPOFKSVWPJ-UHFFFAOYSA-N 426.325 4.643 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCc1cc(F)cc2c1OCOC2 14677984 OXQZDGDKDMXDMN-BQYQJAHWSA-N 428.847 4.596 0 40 IJAB CC(=O)c1cc(C(=O)O[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n(C)c1 16540269 AHDOXRALHGYNGU-HXUWFJFHSA-N 444.409 4.783 0 40 IJAB COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2Cl)c1 16960361 FHWHBCPIVUYCGR-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CN(CCCNC(=S)Nc1ccccc1Cl)C(=S)Nc1ccccc1Cl 19074937 CIPLUBBOSAPFKD-UHFFFAOYSA-N 427.426 4.999 0 40 IJAB FC(F)(F)c1cc(-c2cccs2)nc2cc([C@H]3CCN(Cc4ccncc4)C3)nn12 19344234 OJBRWNKSVQAHEX-HNNXBMFYSA-N 429.471 4.861 0 40 IJAB C[C@@H](C(=O)N1CCCC[C@@H]1c1nc(O)c2c(n1)CN(C1CCCCC1)CC2)c1ccccc1 19459282 UDSKOHHIQQRQEL-NTKDMRAZSA-N 448.611 4.730 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)n1 19525619 OOXYXQJPOVGDRY-OAQYLSRUSA-N 440.544 4.546 0 40 IJAB COc1cc(C)ccc1CN1CCC(c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)CC1 19763943 HVOMADBTONFHMK-UHFFFAOYSA-N 448.542 4.873 0 40 IJAB Cc1cc(C)cc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)c1 21100514 PPUKGBWDWHWNTQ-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB O=C(c1ccccc1Br)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1 21688337 PNVHMZHNTWYDGA-UHFFFAOYSA-N 442.382 4.531 0 40 IJAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 23504914 CXVRIESRDYEUOY-GFCCVEGCSA-N 445.516 4.684 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)N(CCCN1CCOCC1)Cc1cccs1 25056359 ZURDFDLDSIYFNJ-UHFFFAOYSA-N 434.605 4.709 0 40 IJAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccccc1I 27521708 UJJLINDPWPATBA-UHFFFAOYSA-N 427.241 4.775 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1nn(Cc2ccc(C)cc2)cc1Br 28229909 WMNGHZDWABREBM-UHFFFAOYSA-N 434.721 4.917 0 40 IJAB CC(=O)N(c1ccccc1)c1nc([C@@H]2NC(=O)c3sc4nc(C)cc(C)c4c3N2)cs1 28923139 KNHYYNWEFVSLBP-IBGZPJMESA-N 449.561 4.908 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 30861822 MCYQJOMIKOIQNY-UHFFFAOYSA-N 427.353 4.561 0 40 IJAB CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)c1C(=O)NC1CCCCC1 35897764 GXXZHGMRFZNRPE-PDWMJMLSSA-N 444.597 4.533 0 40 IJAB COC(=O)c1ccc([C@@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1 40485636 XLFAAEVTIITYTH-HSZRJFAPSA-N 447.462 4.674 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1 44005850 VOMPFBPCKWCZRF-UHFFFAOYSA-N 447.938 4.697 0 40 IJAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 44883541 BDNSHVCTXPUJOS-QHCPKHFHSA-N 442.625 4.642 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@H](c1nnnn1-c1cccc(C)c1)N1CCCCC1 57301771 WZXJOVMWSXKLNZ-LJQANCHMSA-N 432.355 4.861 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1C 57425499 YQXGNKLNDVAQAW-UHFFFAOYSA-N 435.574 4.854 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 57489293 JGIDYSKPPLGNCV-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3ccccc3N3CCOC3=O)cc(-c3cccs3)nc21 58166669 MNDQADRVZBSCRA-UHFFFAOYSA-N 447.520 4.950 0 40 IJAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 61997609 HHBJLWKLRDAXJH-XFLMGFCPSA-N 429.004 4.776 0 40 IJAB biogenic Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(C(=O)Cn3cnc4ccccc43)C2)n1 72374945 XORRPFSTXYGZLC-HXUWFJFHSA-N 440.551 4.593 0 40 IJAB O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCOC[C@@H]1C[C@H](O)c1ccccc1 89826187 QIINJAHMVDTYIO-WMZOPIPTSA-N 426.460 4.655 0 40 IJAB O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(F)cc1 101018656 IBFILKMOQMQUTO-OAQYLSRUSA-N 429.430 4.865 0 40 IJAB COc1cn(CC(=O)Nc2cccc3ccccc23)c(CSc2ccccc2)cc1=O 106675903 VXDQBMFIFVXCGJ-UHFFFAOYSA-N 430.529 4.941 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C(C)C)c(OC)cc3C)C2=O)o1 107721191 SUHJASHRQGUGNB-VXLYETTFSA-N 429.494 4.743 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2cccc3ccccc23)cc1 222842479 QOPXLTDGZUSMPC-UHFFFAOYSA-N 444.556 4.736 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 222895093 OZKVPOBOUYCDLE-MRXNPFEDSA-N 434.552 4.530 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCCCC1 222938804 PHVGNHRLOKSDPA-IBGZPJMESA-N 440.609 4.539 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223113553 DMDKJXVQVIHFMO-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCCc1ccccc1)c1ccccc1 223550819 XSFNTTKCORWZPI-HHHXNRCGSA-N 444.575 4.924 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 224064018 UHXPZVXMMNUFBI-VWLOTQADSA-N 446.591 4.985 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCSC2CCCCC2)c1 224119259 QWYWBYBRQVROIF-UHFFFAOYSA-N 446.638 4.616 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccc(C)c(C)c3)c2)CC1 224624078 UHJJFAQUSIZCMX-UHFFFAOYSA-N 439.552 4.696 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 225155225 JUOXPRKKURMJHA-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1C 225324893 VGIJVTMPIFYFJT-RUZDIDTESA-N 436.596 4.802 0 40 IJAB Cc1cccc(CN(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226019400 JSJNKFKBTMFRPR-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)C2)cc1 260899502 LLQXECAPNGBTIR-CTNGQTDRSA-N 442.625 4.571 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 260917428 DFOYEPSOSYQATO-SJORKVTESA-N 449.016 4.559 0 40 IJAB CC(C)COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408638817 DOVJKFPPCQURSE-FQEVSTJZSA-N 430.504 4.644 0 40 IJAB CC(C)COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408647868 XSPXEVPOYPCYMU-HNNXBMFYSA-N 449.334 4.798 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 408679941 XADRDHQSDFOTGD-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 409169451 PRJWXOSUVWUTBG-CYBMUJFWSA-N 434.924 4.787 0 40 IJAB COC1CCC(Cc2cccc(-c3cccc(F)c3)c2)(C(=O)NC2CCN(C)CC2)CC1 585263312 VOEJTDXXPPDFCE-UHFFFAOYSA-N 438.587 4.821 0 40 IJAB COc1ccc(O[C@@H](C)C(=O)N(CCCn2ccnc2)Cc2c(F)cccc2Cl)cc1 600326499 MCEGHXWOAWITTB-KRWDZBQOSA-N 445.922 4.571 0 40 IJAB Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c1 601014387 HFTTVOUMAUUDGI-UODIDJSMSA-N 440.543 4.931 0 40 IJAB COc1ccccc1N1C[C@@H](C(=O)N2CC[C@@H](c3ccccc3)c3ccccc32)CC1=O 1615055184 IISFYXPZWHMOAF-SFTDATJTSA-N 426.516 4.617 0 40 IJAB Cc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1F 800211 VWOMIXHPRJLODC-QGZVFWFLSA-N 428.451 4.891 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cc(Cl)ccc1Cl 882855 XEUAVHFWPVIKQZ-UHFFFAOYSA-N 430.320 4.853 0 40 IJAB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3c2c1 928402 AAVCPZOFBIWVDM-UHFFFAOYSA-N 446.454 4.949 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C)C3 958825 SEBGZWFSPQAELZ-HNNXBMFYSA-N 438.597 4.863 0 40 IJAB Cc1sc2ncnc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)c2c1C 1004581 AZGLAGAZBALYNQ-MRXNPFEDSA-N 429.542 4.761 0 40 IJAB Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12 1378171 GKSZNHIBMPVALX-HXUWFJFHSA-N 425.916 4.703 0 40 IJAB Cc1c(OC(=O)CNC(=O)OCc2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12 2148155 YELOOSQQRJCANG-UHFFFAOYSA-N 443.455 4.600 0 40 IJAB biogenic Cc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(Br)cc34)CC2)c1C 2355872 XYWZYIDIYMVSBX-UHFFFAOYSA-N 436.357 4.817 0 40 IJAB Cc1cccc(S(=O)(=O)c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)c1 2429582 SJHVVHJAQXJLLY-UHFFFAOYSA-N 442.544 4.551 0 40 IJAB CCC(CC)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 3317037 UFXWRYLRNQYVSI-UHFFFAOYSA-N 433.936 4.575 0 40 IJAB Cc1ccc(C)c(-n2c(S[C@H]3CCOC3=O)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 3505123 PYDMFPVHDFNMSJ-GUYCJALGSA-N 440.590 4.596 0 40 IJAB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1cccc(Cl)c1)NC1CCCCC1 6444588 OMGNGASEVHUKIR-UHFFFAOYSA-N 442.972 4.834 0 40 IJAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 8662351 GITPVCSPVKKYOS-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB C[C@@H](Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1ccc(N2CCOCC2)cc1 8708152 GOMBRJZYXJVIAP-CYBMUJFWSA-N 433.986 4.906 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCC[C@@H]2CCCC[C@H]21 8923008 DUVBTSXVCLWYQJ-RBBKRZOGSA-N 447.608 4.662 0 40 IJAB Cc1ccc2nc(Cl)c([C@@H]3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)cc2c1 9361284 URIDABCPOIWFLA-SFHVURJKSA-N 425.872 4.722 0 40 IJAB CCOc1ccc([C@@H]2CCCN2C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 9412541 UOPQLJODLAMWLA-DEOSSOPVSA-N 439.515 4.762 0 40 IJAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N(C(C)C)C(C)C 9540439 CYEAGUZOIMLAMG-UHFFFAOYSA-N 449.671 4.938 0 40 IJAB COc1cc(CN(C)C(=O)c2ccc(Br)o2)ccc1OCc1ccccc1 9638487 IOFCJLPEWNHRHQ-UHFFFAOYSA-N 430.298 4.902 0 40 IJAB CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)c3cc(C)c(C)cc3C)nnc12 9639606 YLHRWKWOYGBSQX-QGZVFWFLSA-N 434.565 4.743 0 40 IJAB CN(C)C(=O)[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 9647818 ASXKFHUQSGQHRF-HXUWFJFHSA-N 442.972 4.767 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nncn3-c3ccccc3)[C@H](c3ccco3)C2)cc1 9670853 FPFQACDGZFVNFM-NRFANRHFSA-N 443.532 4.639 0 40 IJAB COc1ccc(CN(Cc2cccs2)C(=O)c2cc(Cl)c3c(c2)OCO3)cc1OC 9685104 SYOJGWMCNKRIRB-UHFFFAOYSA-N 445.924 4.990 0 40 IJAB CCCn1c(SCc2cc3c(cc2Br)OCO3)nc2ccccc2c1=O 9726909 IDLMWLBRLVYFSU-UHFFFAOYSA-N 433.327 4.590 0 40 IJAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ncc(-c2ccc(Cl)cc2)o1 9814845 BVCZXZWHHJHPSY-UHFFFAOYSA-N 443.890 4.991 0 40 IJAB Cc1ccc(-c2noc(CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)n2)cc1 10037313 ZIBUEFJRVDZOFO-HNNXBMFYSA-N 438.532 4.680 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2nccs2)c1 10233046 OJLLNOYOVOFPMN-SFHVURJKSA-N 438.892 4.970 0 40 IJAB CC(C)N(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 10516854 UWNHLVMVNANTEQ-UHFFFAOYSA-N 426.325 4.643 0 40 IJAB COc1cccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(Cc2ccccn2)C4)c1 12442653 BUEUIUIPXUTEFY-UHFFFAOYSA-N 430.460 4.649 0 40 IJAB biogenic O=C(c1ccccn1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 12774075 LAHMMDAYVFPGGU-INIZCTEOSA-N 444.354 4.793 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13070908 YCYYOYNEJCWAHG-UHFFFAOYSA-N 438.549 4.665 0 40 IJAB COc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)cc1Cl 13108782 LZUPAUOPJWERRH-QGZVFWFLSA-N 439.737 4.504 0 40 IJAB Cc1cc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c(C)n1C[C@@H]1CCCO1 13119668 QQOIZEWSOMNTEY-IBGZPJMESA-N 447.560 4.605 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc2c3c(C)c(C)sc3nc(C(C)C)n12 13499975 AGNOLAMKYJGCBQ-UHFFFAOYSA-N 441.582 4.819 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1OC 13555865 IRZADHBFQPYTTP-DEOSSOPVSA-N 441.483 4.598 0 40 IJAB Cc1ccc2c(C)c(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)oc2c1 13750534 ONZFYUUHYUIROT-GOSISDBHSA-N 431.941 4.533 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2CC)cc1 13879597 VQGGKUXFLNCTST-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB COc1ccc(OC)c(N2CC(=O)N(c3ccccc3)[C@@H](c3ccc(C(C)C)cc3)C2=O)c1 15413261 FXMRAIRVRVORSK-SANMLTNESA-N 444.531 4.948 0 40 IJAB Cc1ccc(Oc2ccccc2NC(=O)CCNC(=O)CCC(=O)c2cccs2)cc1 15757154 DOZQLRSWLXTODJ-UHFFFAOYSA-N 436.533 4.957 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1 15961044 POLDPLBLKQUQBT-UHFFFAOYSA-N 444.597 4.637 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCN3C(=O)c3cnn(C(C)C)c3)cc2n1 19452338 KZLHTLJOKFDGOG-QGZVFWFLSA-N 434.466 4.626 0 40 IJAB Cc1cccc(CC(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)c1 19764775 WSQAPVVPIGEUEU-QHCPKHFHSA-N 446.526 4.781 0 40 IJAB O=C(c1ccc(Br)cc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605075 VGHWDVGAUUUCAU-UHFFFAOYSA-N 442.382 4.531 0 40 IJAB COCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(Cl)cc1 28362837 AQHOACYZBWOVPG-UHFFFAOYSA-N 430.961 4.593 0 40 IJAB COc1ccc(CC(=O)N[C@@H](C)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1OC 30785315 OZNLCIUDJAQXIT-AWEZNQCLSA-N 447.457 4.637 0 40 IJAB Cc1ccccc1C(=O)NC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)CC1 32305119 SJIDMGUOEXVFRL-QGZVFWFLSA-N 429.564 4.636 0 40 IJAB O=C(COC(=O)[C@H]1CCCN1C(=O)c1cccs1)c1ccc(C2CCCCC2)cc1 33659374 IQUSNVPINUKPEB-HXUWFJFHSA-N 425.550 4.827 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccccc2C)cc1OC 33728926 PMCYZQKPDKVPLB-UHFFFAOYSA-N 425.266 4.649 0 40 IJAB COc1ccccc1NC(=O)N1CCC(CNC(=O)C2(c3cccs3)CCCC2)CC1 44004934 QOTDRZMGMRBLNN-UHFFFAOYSA-N 441.597 4.629 0 40 IJAB CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1-c1cc2cccc(OC)c2o1 48513718 BJWGJDSBODRNIR-UHFFFAOYSA-N 428.558 4.603 0 40 IJAB CC(C)c1cccc(NC(=O)Cn2c(=O)cc(-c3nc(C4CC4)no3)c3ccccc32)c1 49401281 DQTGXQJAIDNTJT-UHFFFAOYSA-N 428.492 4.691 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccsc2c1=O 57426245 FTZGZFQTIOZHLW-UHFFFAOYSA-N 425.938 4.637 0 40 IJAB CC(C)(C)n1nnnc1[C@H](c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1 57613989 KLRQIRDBMCPPSR-NRFANRHFSA-N 436.947 4.861 0 40 IJAB O=C(Nc1ccc2nc(C3CC3)sc2c1)c1ccccc1S(=O)(=O)C(F)(F)F 63980900 GIRNKTCVEZYAAO-UHFFFAOYSA-N 426.441 4.720 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(Cc2cccc(OC)c2)CC1 72345014 NMZXUUZXDZETHC-UHFFFAOYSA-N 443.591 4.718 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CCCN(C(=O)c3cnccn3)C2)n1 72353842 QVDGJGYSTJNDKG-LJQANCHMSA-N 440.469 4.809 0 40 IJAB FC(F)(F)c1cc(Br)c(I)c(Br)c1 90413665 WSMOOVYBTJCTTQ-UHFFFAOYSA-N 429.799 4.835 0 40 IJAB in-vitro Cc1ccc(-c2csc(NC(=O)CN3C(=O)S/C(=C/c4cccs4)C3=O)n2)cc1 96557102 LNCFBTWSUSRIQP-CXUHLZMHSA-N 441.559 4.855 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2CCCCS2(=O)=O)cc1 109462967 REGLVJLMRIDAKC-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1C 219184005 VRKOIKRTUDZYNS-LJQANCHMSA-N 446.572 4.720 0 40 IJAB CN(c1cccc(NC(=O)c2cc(Cl)ccc2OCc2ccccc2)c1)S(C)(=O)=O 219764839 DZQNCDPZFQGUAF-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220727151 JLLWSHGDOCWLGQ-NRFANRHFSA-N 430.957 4.985 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 223471678 WAOWSQZSUZUBBW-IBGZPJMESA-N 428.598 4.511 0 40 IJAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCCc1ccccc1)c1ccccc1 223550877 XSFNTTKCORWZPI-MHZLTWQESA-N 444.575 4.924 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1C 224562056 IRKUVQUTYGEWBA-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225171530 KWNRAZZTCPSOQG-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 225333853 NGPHYYLCUCIWJQ-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 225446311 KKUFLQQLCMRARZ-RTWAWAEBSA-N 432.564 4.593 0 40 IJAB CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(=O)OC 225778644 OIJJJHGWNSWAHG-UHFFFAOYSA-N 445.943 4.992 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2F)cc1 225886544 NSJXMLMFTZTXLN-JCMHNJIXSA-N 438.524 4.548 0 40 IJAB CN(CC(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1)Cc1ccc(F)cc1 257229708 FZEZZPSVOVTIBD-QFIPXVFZSA-N 441.934 4.853 0 40 IJAB CCn1cc(-c2cc(C(=O)N3CCCC[C@H]3c3ncc(Cc4ccc(F)cc4)o3)on2)cn1 257319035 VQKLBLFFMXURDI-NRFANRHFSA-N 449.486 4.643 0 40 IJAB CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Oc5ncccn5)cc4)OCC[C@@]31C2 257337048 YRDMZOAIALCHDU-WMLBDHLOSA-N 435.568 4.924 0 40 IJAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408642070 NQBLKEHCLHGZEJ-NRFANRHFSA-N 436.552 4.616 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Cl)c1Cl)c1cccc(Cl)c1 408693952 CTSJSXNHXCWOFL-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1ccc(Cl)cc1 408699718 YTWLGSZTANMZPW-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 409084876 YCHVZOHMHGJHGP-SGPNVBEDSA-N 432.879 4.758 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C(=O)NC2CCCCC2)c1C 409113617 HYKGVIXPRVMNGF-UHFFFAOYSA-N 432.517 4.687 0 40 IJAB NC(=O)C1CCN(C(=S)c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)CC1 409197505 HFYOGQIHNVNZJZ-UHFFFAOYSA-N 446.403 4.869 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1F 409229039 ITTYTNKZFWMTOB-LPYMAVHISA-N 446.478 4.815 0 40 IJAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 686673 MLHAKKRPOFLASO-UHFFFAOYSA-N 430.961 4.590 0 40 IJAB O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCCC1)c1cccs1 851218 KPIZJYKGIGLXTD-SAPNQHFASA-N 433.371 4.684 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3cccc(C)c3)cc2c1 884836 BOLQKKDZQFIOKB-UHFFFAOYSA-N 444.560 4.639 0 40 IJAB Cc1ccc(C)c(N2CCN(C(=O)c3cc4cc(Cl)cc(Cl)c4oc3=O)CC2)c1 1073117 GWTLPZXEPCXVJN-UHFFFAOYSA-N 431.319 4.679 0 40 IJAB Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1 2731508 BQDVWLXUXMICGG-LBPRGKRZSA-N 434.356 4.948 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(OC(F)(F)F)cc1 3235847 ILGFAUCILXDNLF-UHFFFAOYSA-N 444.409 4.808 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N(C)C3CCCCC3)cccc2c1=O 3450678 PKVQOPJCAONCKX-UHFFFAOYSA-N 433.504 4.716 0 40 IJAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 3465827 YGZBVBVGRDEUMN-UHFFFAOYSA-N 432.505 4.520 0 40 IJAB COc1ccccc1CC(=O)NC[C@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 5688288 HYVDZFKEKMWRRR-HSZRJFAPSA-N 427.548 4.733 0 40 IJAB CCc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1 8444738 DHCVUADXJFZIIQ-PBSMCPNCSA-N 435.564 4.529 0 40 IJAB CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 9166087 RWOZPUZNVGDKTB-UHFFFAOYSA-N 430.570 4.556 0 40 IJAB O=C(O)c1cc(NCc2ccccc2OCc2ccccc2F)ccc1N1CCOCC1 9243423 OTQRTOWRNZPLCR-UHFFFAOYSA-N 436.483 4.552 0 40 IJAB COc1cc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1 9281231 RHUWECADOQVIMP-VFAHUECZSA-N 440.543 4.911 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccccc1Cl)S2 9294984 FIWYDTFIZBIORY-RTBURBONSA-N 427.961 4.590 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1 9539593 LYTDSGIOECYBPQ-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Nn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)cc1Cl 9583149 UPKPXKKFHFEMKR-UHFFFAOYSA-N 444.347 4.850 0 40 IJAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 9892411 ODJAFHIRCJAQJP-HSZRJFAPSA-N 449.551 4.892 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NC4CCCCCC4)cc3C[C@@H]2C)cc1 10326427 PTVMPMYKHITBQU-SFHVURJKSA-N 426.582 4.588 0 40 IJAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1ccc(Cl)cc1 10475630 GLUBHMFIJJEQSG-UHFFFAOYSA-N 438.734 4.807 0 40 IJAB COc1ccc(OC)c2[nH]c(C(=O)N3CCC(C(=O)c4nc5ccccc5s4)CC3)cc12 12131952 SRWRKZVFKREAIF-UHFFFAOYSA-N 449.532 4.530 0 40 IJAB O=C(Oc1ccccc1/C=C1\N=C2CCCCCN2C1=O)c1ccc(Br)cc1 12523890 HUVAERXKKGTYJH-JXAWBTAJSA-N 439.309 4.824 0 40 IJAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nc(-c2ccc(Cl)cc2)oc1C 12731544 NKMVRMAODYYNBL-UHFFFAOYSA-N 433.842 4.682 0 40 IJAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(C)cc1Br)O[C@H](C)C2 12739803 PSVMIFDKJVJPAK-ZIAGYGMSSA-N 433.346 4.919 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc(O)c3cnn(-c4ccccc4)c3n2)c(C)c1 12772365 LETOJIGULPNSIO-INIZCTEOSA-N 433.537 4.566 0 40 IJAB CC(=O)c1ccc(O[C@H](C)C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 12795844 BOGJTTPLJZBIET-OAHLLOKOSA-N 442.309 4.995 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1ccccc1Cl 12870817 PKUORQCFGLKJAG-SFHVURJKSA-N 446.960 4.786 0 40 IJAB Cc1coc2cc3oc(=O)c(CCC(=O)Nc4ccc5oc(=O)ccc5c4)c(C)c3cc12 12902454 QZTDFMLFTKCYPL-UHFFFAOYSA-N 429.428 4.834 0 40 IJAB biogenic COc1ccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)c(OC)c1 13164356 UPFQXTZPVPYGHE-UHFFFAOYSA-N 449.536 4.563 0 40 IJAB COc1cc(C(=O)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc(OC)c1OC 13568802 VDUVWQJVROJGFZ-UHFFFAOYSA-N 434.448 4.787 0 40 IJAB COc1cccc(-c2nc(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)c1 13725089 QSULVCLHMVXBMV-UHFFFAOYSA-N 427.957 4.743 0 40 IJAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 14126505 DOTPHHUNKFQLER-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2)cc1 14181820 VSCKSBPYZZDFBM-UHFFFAOYSA-N 429.476 4.896 0 40 IJAB COc1ccc(CN2CCC[C@H]([C@@H](NC(=O)c3ccccc3C)c3ccccn3)C2)cc1 19236823 WCILFSWZHNERAL-BKMJKUGQSA-N 429.564 4.782 0 40 IJAB O=C(CCc1ccncc1)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19344282 XQJMIUNDUXXZDH-MRXNPFEDSA-N 446.498 4.958 0 40 IJAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1 20039757 QIFNSGLESHNGRS-UHFFFAOYSA-N 430.913 4.543 0 40 IJAB O=C(Cn1ccc2ccc(Br)cc21)N1CCC(O)(c2ccc(Cl)cc2)CC1 20744519 PLUHFVQGRLUFDQ-UHFFFAOYSA-N 447.760 4.567 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cccc(C)c2C)cc1 22522446 IBRJERBFSTZYQS-UHFFFAOYSA-N 428.598 4.598 0 40 IJAB COc1ccc(-n2c(C)nc3ccc(NC(=O)c4c(F)cccc4Cl)cc3c2=O)cc1 23143834 KFSCWPXEDCZYJR-UHFFFAOYSA-N 437.858 4.748 0 40 IJAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 23555567 KYMGRLZBSPJQSH-VOJFVSQTSA-N 429.294 4.903 0 40 IJAB CN(CC(=O)Nc1ccccc1-c1cccs1)S(=O)(=O)c1ccc2ccccc2c1 24780103 LTZCWTAICGGMPM-UHFFFAOYSA-N 436.558 4.828 0 40 IJAB Cc1cccc(OCCC(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)c1C 24864503 KOQWWJIKRBJNRM-UHFFFAOYSA-N 441.531 4.538 0 40 IJAB CC[C@H](C)N(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 24985929 QOEWITDZCMRHEL-FQEVSTJZSA-N 436.577 4.953 0 40 IJAB Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccccc2F)N(CCCOC(C)C)C3=O)cc1C 27991725 VQVLRFRXEHYLAF-DEOSSOPVSA-N 437.515 4.899 0 40 IJAB Cc1cccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)c1 33063919 BKNIJBSLDWSIOP-UHFFFAOYSA-N 436.562 4.849 0 40 IJAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4cccc(F)c4)ccc3C)nc2c1 33068079 DXXMZTAZTZPXQS-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2 36352865 PPRUZZRCIFYJSG-XMMPIXPASA-N 443.522 4.984 0 40 IJAB CSc1cccc2sc(N3CCN(C(=O)c4cc(-c5ccccc5)on4)CC3)nc12 36704913 PREWDCLHFFRAQM-UHFFFAOYSA-N 436.562 4.636 0 40 IJAB COc1ccc2c(c1)c(C(=O)N[C@H](C)c1cc(OC)c(OC)c(OC)c1)c(C)n2C1CC1 40155173 XBZYNTOKEUFPLE-CQSZACIVSA-N 438.524 4.810 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(Cl)cc1 57487546 TVSYPLJLHVLBIN-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1 57488217 AFDQDBHBIZESTB-KRWDZBQOSA-N 441.622 4.947 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)cc1 57488516 PCINYVOEOXNESQ-UHFFFAOYSA-N 449.601 4.781 0 40 IJAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccccc1C(F)(F)F 59227879 HBLHKEMDLRBGBU-QGZVFWFLSA-N 434.805 4.550 0 40 IJAB Cc1cccc(CC(=O)NC[C@H]2CC[C@H](c3nc(N(C)C)ncc3-c3ccncc3)CC2)c1 100738952 HPDLXPCOCLVKNZ-UHGJSFDGSA-N 443.595 4.546 0 40 IJAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@H](c4cc(OC)cc(OC)c4)C3=C(O)C2)cc1 102745052 LKHWEYKXPUEDCQ-JLCFBVMHSA-N 448.479 4.724 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220255736 RKCBYCDQBKDATN-HUUCEWRRSA-N 443.396 4.642 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1F 222387404 LHZVGZKTFIGKBT-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 223135969 YEJOQQNCRUEFKZ-QFIPXVFZSA-N 442.625 4.651 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 224033476 NPABKGQILLBSNA-KRWDZBQOSA-N 449.016 4.814 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCC 224453638 DIYJAJPJTUYTLU-NRFANRHFSA-N 445.401 4.715 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 225413367 WEWZLDRAIAMMFO-MSOLQXFVSA-N 430.976 4.613 0 40 IJAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)s1 225618479 SMIDCXAVGYZWOO-UHFFFAOYSA-N 443.013 4.929 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225936880 ASULSFRIXRKOSP-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB COc1ccccc1O[C@H](C)C(=O)NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2C)CC1 257274714 NMIMXNYUOOAIOC-VAMGGRTRSA-N 448.567 4.646 0 40 IJAB CC1(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)CC2)CCN(c2ncccn2)CC1 257313537 UTAYIWOSVJVISY-NRFANRHFSA-N 443.595 4.503 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408679552 NTUFGATVFPEPKO-NRFANRHFSA-N 444.940 4.937 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409013495 NMJIPNAYZTUHEB-BXUJETTOSA-N 445.924 4.907 0 40 IJAB Cc1ccc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@@]2(O)C(F)(F)F)cc1C 409101889 XAWVSUGZYQLMCA-LUQKVYGDSA-N 426.479 4.594 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409365297 ZLUAQQPYMMYZPT-UHFFFAOYSA-N 430.574 4.735 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(CC(=O)Nc4ccccc4F)CC3)n2)s1 585262573 FSNVOUVLJFYVOA-UHFFFAOYSA-N 425.533 4.547 0 40 IJAB CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccccc1F 1656760634 WGJLNBPQXWRPKT-HXUWFJFHSA-N 434.330 4.998 0 40 IJAB CCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1cccc(OC)c1 710776 WVHZVALLRZJSNR-UHFFFAOYSA-N 435.520 4.810 0 40 IJAB COc1ccc([C@H]2CC(=O)N2C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1OC 1071229 OFEJOOAGCAXUGI-HXUWFJFHSA-N 436.552 4.936 0 40 IJAB Cc1cc2cc(C)c3nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n3c2cc1C 1223250 YAQGPHDLMPGXJK-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(C)c(C)c1 1256365 CYFSEPKWFJELQF-UHFFFAOYSA-N 438.334 4.597 0 40 IJAB CC(C)Cn1c(SCC(=O)N2c3ccc(F)cc3CC[C@@H]2C)nc2ccccc2c1=O 1329075 HGEYHEJKDZFIKR-INIZCTEOSA-N 439.556 4.652 0 40 IJAB CCc1nc2ccccc2n1C[C@H](O)COc1ccc2ccccc2c1Br 1471172 ZOYXISIRYJLHSP-INIZCTEOSA-N 425.326 4.954 0 40 IJAB CCCCOC(=O)c1ccc(N[C@H](NC(=O)c2ccccc2)C(=O)c2cccs2)cc1 2672386 NDQBTKKRDMWRQM-JOCHJYFZSA-N 436.533 4.756 0 40 IJAB C[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccccc1)N(C)C 2726079 XRFNPYYBZFZILP-AWEZNQCLSA-N 449.502 4.640 0 40 IJAB CC(C)OC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCC2 2746695 UDUBTFVIJHTICL-UHFFFAOYSA-N 447.944 4.936 0 40 IJAB Fc1cc(Br)ccc1CSc1nnc(-c2cnccn2)n1Cc1ccco1 3295792 JTTDEZPLRPXDQI-UHFFFAOYSA-N 446.305 4.570 0 40 IJAB C[C@@H](Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N[C@H]1CCCc2ccccc21 3378793 BJYPXOHCPPEOQG-UZLBHIALSA-N 447.501 4.536 0 40 IJAB CCOC(=O)C1=C(C)OC(N)=C(c2nc3ccccc3s2)[C@H]1c1ccc(N(C)C)cc1 3849123 QMSRNTGFNAJCLI-FQEVSTJZSA-N 435.549 4.641 0 40 IJAB biogenic Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1 4966763 JRYUPKAZVTWFMY-UHFFFAOYSA-N 430.596 4.753 0 40 IJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@H](n4cnc5c(SC)ncnc54)C(=O)[C@@]3(C)CC[C@@H]21 4994565 WEKJUFFUAKMWPX-NWDJMSLTSA-N 448.592 4.833 0 40 IJAB COc1ccc(/C=C2\N=C(S[C@@H](C)C(C)=O)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 8883022 WCZCBHBWHQMEJF-KVMVOAJRSA-N 444.940 4.812 0 40 IJAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(Cl)c(Cl)c2)N3)C1 8921650 GCJRJHWQKTYBBW-OAHLLOKOSA-N 426.325 4.998 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(F)cc3F)cc2)S(C)(=O)=O)cc1C 9144683 CDPSUBXJYPNFLR-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB Cc1ccsc1CN(C(=O)c1oc2ccc(Cl)cc2c1C)[C@@H]1CCS(=O)(=O)C1 9431303 FOCJTEBVQHCKBH-OAHLLOKOSA-N 437.970 4.594 0 40 IJAB C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1 9526172 FPPXVYCFSBYDPJ-OAHLLOKOSA-N 437.550 4.595 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1)c1cccs1 9548917 UWPISETXAPRUPU-IBGZPJMESA-N 434.517 4.749 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4ccc(F)c(F)c4)cc32)cc1 9738571 VUPMANAKZJHFFV-UHFFFAOYSA-N 442.487 4.667 0 40 IJAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(F)cc1 9855866 VZLJIUWJCYTGGU-UHFFFAOYSA-N 428.463 4.573 0 40 IJAB COc1cccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cccc3s2)c1OC 10381537 OQMCEBGQMOVXPO-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3c(CC)cccc3CC)cc2)CC1=O 10462254 FPHQQIQBUNZRSU-NRFANRHFSA-N 435.568 4.651 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c(F)c1 11007444 OBRAJDBYXDOKEC-UHFFFAOYSA-N 430.523 4.899 0 40 IJAB COc1ccc(-c2cc(C(=O)n3cccc/c3=N\C(C)C)c3ccccc3n2)cc1OC 11374313 GPANINNIHWDPQA-IMVLJIQESA-N 427.504 4.718 0 40 IJAB CC1CCN([C@H](CNC(=O)N2CCC(C(=O)c3ccccc3)CC2)c2cccs2)CC1 11607687 JTYRJXQODMIDFB-JOCHJYFZSA-N 439.625 4.826 0 40 IJAB c1ccc(CN2CC[C@@H](CNc3ncc(-c4cnccn4)c(-c4cccs4)n3)C2)cc1 12184763 VTDBGVLQHNQTHG-IBGZPJMESA-N 428.565 4.596 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(Cl)c(Cl)c2)c1 12568563 FBZBADUEAXCOIS-UHFFFAOYSA-N 436.744 4.897 0 40 IJAB COc1ccccc1NC(=O)CN(C)Cc1ccc(-c2ccc(Br)cc2)o1 12812622 XVCDEDRZFKNTFZ-UHFFFAOYSA-N 429.314 4.788 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)c1cccc(C(F)(F)F)c1 12898792 MNDQXSNPVCTNTR-INIZCTEOSA-N 441.247 4.711 0 40 IJAB COc1ccc(N/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)c3ccccc32)c(OC)c1 13063620 RYAWUTDYUWNSLZ-XSFVSMFZSA-N 434.879 4.997 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1 13114847 IATKSYSWFHKURM-UHFFFAOYSA-N 443.503 4.734 0 40 IJAB COc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 13936084 QFRCKDBZZDVWIS-UHFFFAOYSA-N 447.969 4.958 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1ccccc1-c1ccccc1 14095897 MLAIRNHORRLDAJ-OAHLLOKOSA-N 433.512 4.584 0 40 IJAB COCCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccc(Cl)cc1 14124479 SJGWEHUCWGWRFX-UHFFFAOYSA-N 427.957 4.709 0 40 IJAB C[C@@H](NC(=O)c1ccccc1I)c1ccccc1Br 14425897 RCMYRHHMMWKNFX-SNVBAGLBSA-N 430.083 4.545 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1Cl)c1nn2c(=O)c3ccccc3nc2s1 17100762 RTTPNMXVDBIPBZ-SECBINFHSA-N 436.718 4.860 0 40 IJAB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18091008 BPDUHMYHHKIDAT-VJBWXMMDSA-N 432.907 4.954 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3Cc3ccc(OC)c(OC)c3)cc2N1 19520775 BXJCGVMYFYUZRL-OXFYSEKESA-N 438.494 4.935 0 40 IJAB COc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(=O)c2ccccc2)c1 19565408 PKPUMEOGNVRMHB-ZONZVBGPSA-N 444.550 4.965 0 40 IJAB Cc1nc(CN(C)Cc2cccc(-c3cccc(F)c3)c2)nc2c1CCC(=O)N2CC1CC1 19698097 DAKMKHWQGYHAQZ-UHFFFAOYSA-N 444.554 4.912 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(OC(C)C)cc3)c2)cc1 20044445 IXOFBWWYHGCUQV-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc21 20765665 VWRLTBHFXQUOSI-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB O=C(Nc1cccc(I)c1)c1cccnc1SCC(F)(F)F 22522767 GGISEYBQPCFLDU-UHFFFAOYSA-N 438.212 4.593 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)s1 22666541 KLZQZANUSFRQGM-UHFFFAOYSA-N 426.563 4.704 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4oc(C)nc4c3)ccc2C)cc1 24837386 TZLXSJGFECHYLZ-UHFFFAOYSA-N 435.505 4.806 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 26119696 MVHAKJNVIWLNRD-UHFFFAOYSA-N 448.610 4.624 0 40 IJAB CN(C)C(=O)CSc1ccccc1C(=O)Nc1ccc(N2CCCCC2)c2ccncc12 30013218 FOOHBVPYKSKNNX-UHFFFAOYSA-N 448.592 4.658 0 40 IJAB O=C(O)c1ccc(-n2c(/C=C/c3c(Cl)nc4sccn34)nc3ccccc3c2=O)cc1 32548180 BCKDXFPBWGLEPR-MDZDMXLPSA-N 448.891 4.617 0 40 IJAB CCOc1cc(C(=O)Nc2cc(Cl)ccc2C)cc(I)c1OC 33601039 NEPNWHNOHDYBSN-UHFFFAOYSA-N 445.684 4.913 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@@H](c2nnc3ccccn23)C1 40011930 ZSHLDVNUFACXOY-CQSZACIVSA-N 439.878 4.505 0 40 IJAB O=C(Cc1coc2cc3c(cc12)CCC3)Nc1ccc(N2CCOCC2)cc1C(F)(F)F 40145431 HLMQCLQBKCIBGK-UHFFFAOYSA-N 444.453 4.958 0 40 IJAB CSc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 40160427 ORCLOFIKYCNYQP-UHFFFAOYSA-N 439.971 4.572 0 40 IJAB O=C(CCn1ccc2c(Br)cccc21)NC1CCN(Cc2ccccc2)CC1 40266551 GRMIJYLMLAVKAZ-UHFFFAOYSA-N 440.385 4.575 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1 44904794 ZCWUAMCJDDFOOZ-QFIPXVFZSA-N 430.614 4.753 0 40 IJAB Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)NCCN(C(C)C)C(C)C 48343249 BWARQYUEECLYOY-UHFFFAOYSA-N 425.404 4.573 0 40 IJAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(F)c(Cl)c3)o2)cc1C 51317371 KBLGTSFSGKQWLT-UHFFFAOYSA-N 435.904 4.593 0 40 IJAB COc1ccc([C@@H](C)Nc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 67288446 LBRBKJDCHRQFNM-OAHLLOKOSA-N 425.916 4.542 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CCC(=O)NC1CCCCC1)CC2 72305739 SMKFBDXXQWWICK-DEOSSOPVSA-N 428.598 4.552 0 40 IJAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)c1 72377079 BOLBEMGDAQOONK-QHCPKHFHSA-N 441.535 4.512 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)C[C@@H](C)n4cccn4)C3)noc2n1 72390256 FCCMXIQGTGYCCH-CABCVRRESA-N 449.477 4.919 0 40 IJAB COc1cc2c(cc1CN1CCC([C@H](NC(=O)C(C)(C)C)c3nccs3)CC1)CCC2 72394601 IFPXAOUUIKFRHF-QFIPXVFZSA-N 441.641 4.756 0 40 IJAB COc1cc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc2c1OCCO2 85412397 VMDHHQUSQJARHD-HXUWFJFHSA-N 429.542 4.738 0 40 IJAB O=C(CSc1ccc(Cl)cc1)NCc1nc(-c2cccc(Br)c2)no1 95481638 IGXIEKUORPHYFC-UHFFFAOYSA-N 438.734 4.561 0 40 IJAB COCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C)ccc21 100872334 HTKRUPQNNCNQQG-QPLCGJKRSA-N 430.529 4.630 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1C 107614716 KTZSKBSILLYQIQ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 222505979 QECPNXMRANRILJ-FQEVSTJZSA-N 437.367 4.704 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 223131893 NMRXBXZIHBWGAC-INIZCTEOSA-N 435.395 4.910 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 223467250 WXYJDHGWKPLBQJ-HXUWFJFHSA-N 440.584 4.531 0 40 IJAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223629817 GRZHCQDSTXVZBE-PMACEKPBSA-N 445.997 4.834 0 40 IJAB CCSc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 223986083 NQVMNBLJMSKLSY-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1N(C)S(=O)(=O)c1ccccc1 224298274 VRRFBYDKVNMQTH-HSZRJFAPSA-N 434.561 4.628 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225081234 ZIMDAXUDIDAKCW-SFTDATJTSA-N 426.626 4.950 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 225210917 XGOQRALRQBAFRK-OALUTQOASA-N 430.589 4.699 0 40 IJAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CC 225564538 WYRQKMJYBYMADM-NRFANRHFSA-N 445.401 4.715 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)Cc2ccc(C)cc2)CC1 257206262 BCQFTJRBYQDNIR-UHFFFAOYSA-N 440.587 4.802 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2ccc(Oc3ncccn3)cc2)C1 257238950 HNFNZWTXTAACNP-GOSISDBHSA-N 444.560 4.833 0 40 IJAB CC(C)Cc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)n(C)n1 257269016 MOFFCIHVQLGRRV-SFHVURJKSA-N 440.975 4.871 0 40 IJAB C/C(=C\c1ccccc1)CN1CCO[C@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 257288199 PTHSFYHGPACUDQ-WFTVZMDTSA-N 435.543 4.658 0 40 IJAB COc1cccc(CN2CC[C@@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)c1OC 257305176 SOSKRYTWKCSMSB-MRXNPFEDSA-N 433.430 4.762 0 40 IJAB Cc1cccn2cc(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(Cl)c5)o4)C3)nc12 257340293 ZFJWDQXKEGRGFF-SFHVURJKSA-N 434.927 4.895 0 40 IJAB Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)O)o1 408633155 WPDAFAYZURZMPI-YVLHZVERSA-N 447.310 4.937 0 40 IJAB Cc1cccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2ccc(Br)cc2)c1 408692468 NBVNYRDQELQAQA-UHFFFAOYSA-N 447.336 4.935 0 40 IJAB CCC(C)(C)C1CCC(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)CC1 408708968 VVQVKIQASXCGNS-HJOIGYKYSA-N 435.406 4.913 0 40 IJAB CCc1ccc(C2=NN(C(=O)c3ccccc3Br)[C@@](O)(C(F)(F)F)C2)cc1 409107276 QNUVUNVXEJJXOE-SFHVURJKSA-N 441.247 4.513 0 40 IJAB COc1ccc(C)cc1NC(=O)Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S 409165295 WAKVHMYVQIBPBX-UHFFFAOYSA-N 439.537 4.619 0 40 IJAB CC(C)c1cc(NC(=O)N[C@@H](Cn2ccccc2=O)c2ccccc2)n(-c2ccccc2)n1 565980722 LMFBCYQLPSKZKC-QHCPKHFHSA-N 441.535 4.720 0 40 IJAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc3cccnc23)c2ccccc21 575443502 ZPEUDWKSOGFZIW-OAQYLSRUSA-N 444.535 4.801 0 40 IJAB CN1CCCCN(C(=O)c2ccc3c(c2)CCCC3)CCOc2ccc(Cl)cc2C1=O 643556730 PIMLAMQFDGNBNI-UHFFFAOYSA-N 440.971 4.606 0 40 IJAB C[C@H](NC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)C1(C)C)C(=O)N1c2ccccc2C[C@H]1C 1681181249 PUPXHPUNTXLKSR-GJYPPUQNSA-N 441.522 4.609 0 40 IJAB COC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845258 VPQLNDXBJXTJLN-UHFFFAOYSA-N 434.599 4.618 0 40 IJAB CCOc1ccc(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 957098 LNJZKCQMXWIWQN-UHFFFAOYSA-N 433.327 4.989 0 40 IJAB CCOc1ccc(N2C(=O)C[C@@]2(/C=C/c2ccccc2OC)C(=O)NC2CCCCC2)cc1 1380452 JYAAECZNVFKAPS-FOHRATBMSA-N 448.563 4.732 0 40 IJAB Cn1c(CS(=O)(=O)c2ccccc2)cnc1SCc1c(Cl)cccc1Cl 1397445 XCJVVLDAGHGUFP-UHFFFAOYSA-N 427.378 4.993 0 40 IJAB CC(=O)Nc1ccc(Br)cc1-c1cc(Br)ccc1NC(C)=O 1600616 UXSMMZBXLLJTSI-UHFFFAOYSA-N 426.108 4.795 0 40 IJAB Cc1ccc(Nc2nc(CSc3nnc(Cc4ccccc4F)n3N)cs2)cc1 2655994 NBSWHTCVVQONHD-UHFFFAOYSA-N 426.546 4.523 0 40 IJAB CCc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(O)cc3)nc3ccccc23)cc1 3339780 UDZNESSKUPJVRY-UHFFFAOYSA-N 426.472 4.965 0 40 IJAB COc1cccc(-n2c(S[C@@H](C)C(=O)N(C)c3ccccc3)nc3ccccc3c2=O)c1 3362978 OLRJUSSJUUCROC-KRWDZBQOSA-N 445.544 4.538 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)Nc1cccc2ccccc12 3460147 FLMWWAGWXUGUQG-UHFFFAOYSA-N 429.442 4.758 0 40 IJAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 3511813 DZLQWKNYIGLKAR-CQSZACIVSA-N 449.502 4.601 0 40 IJAB Cc1ccc(N2C(=O)[C@H](C)S[C@]23C(=O)N(CN2CCC(C)CC2)c2ccccc23)cc1C 3638941 UEZYBTFBHMCMEP-RXFWQSSRSA-N 449.620 4.661 0 40 IJAB CCN1CCN(c2ccc(N[C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)cc2)CC1 8778542 GMTSARSITVSXRH-SANMLTNESA-N 444.579 4.629 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)n2)cc1OC 9095310 RNVHYTNBANPURM-UHFFFAOYSA-N 439.556 4.707 0 40 IJAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2ccc3c(c2)OCO3)N1 9139557 PASKRJCYRUXANN-JOCHJYFZSA-N 427.485 4.947 0 40 IJAB Cc1ccc(COc2ccccc2/C=c2/sc3nnc(-c4ccc(C)cc4)n3c2=O)cc1 9189395 YGEUPYBVGWQGPF-HZHRSRAPSA-N 439.540 4.562 0 40 IJAB Cc1ccc(C(=O)NCCCNC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cn1 9227302 QHHKGJTXPWWJCK-UHFFFAOYSA-N 432.307 4.507 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cc2cc(F)ccc2s1 9336510 OGBNVOAZPJQBTO-UHFFFAOYSA-N 438.480 4.923 0 40 IJAB O=C(CSc1nnc(NC(=O)c2cccc3ccccc23)s1)Nc1ccc(F)cc1 9365813 GRKGAGOWKIRLRC-UHFFFAOYSA-N 438.509 4.814 0 40 IJAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccc(F)c(Cl)c1 9540220 IDBFOSNVZHVLKA-UHFFFAOYSA-N 428.272 4.825 0 40 IJAB O=c1c2ccccc2c(-c2ccc3c(c2)OCCO3)nn1-c1ncc(Cl)cc1Cl 9540376 IZTNMNXQZXXBDJ-UHFFFAOYSA-N 426.259 4.526 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccco1 9632960 SGPNBNLXMYVEQC-UHFFFAOYSA-N 447.274 4.943 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc4cccnc34)c2)cc1 10426193 RXZJLESHMFPBCM-UHFFFAOYSA-N 447.516 4.687 0 40 IJAB COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(Cl)s1 12417482 FFGDGEHWIORHDT-UHFFFAOYSA-N 447.984 4.883 0 40 IJAB CN(Cc1ccccc1N1CCCCC1)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 12533226 VYGIFSBHFRCSMH-JOCHJYFZSA-N 434.584 4.579 0 40 IJAB CCc1ccc(-c2nc3n(n2)C(=O)N[C@](c2ccc(OC)cc2)(C(F)(F)F)S3)cc1 12788554 FTYKMGZTJDJXFK-IBGZPJMESA-N 434.443 4.595 0 40 IJAB Cc1sc(NC(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)nc1-c1ccc(F)c(F)c1 12825251 CDBLLAJLZOLLTK-SFHVURJKSA-N 443.475 4.767 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C)c(C)n1Cc1cccs1 13115414 YLDQVDPQSVVJEZ-UHFFFAOYSA-N 442.635 4.971 0 40 IJAB O=C(COc1ccc(Cl)cc1)NCCSc1ncc(C(F)(F)F)cc1Cl 13146168 WVZJUUKOOXZSMN-UHFFFAOYSA-N 425.259 4.695 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@@H]4C)n12)CC[C@H](C)C3 13499806 AAMVMQWWPYQZOT-KBPBESRZSA-N 443.642 4.519 0 40 IJAB COc1ccc2c(c1)c(CC(=O)NCc1ccncc1)c(C)n2C(=O)c1ccc(Cl)cc1 13523152 GHMSSPDYOULXDR-UHFFFAOYSA-N 447.922 4.554 0 40 IJAB Cc1c(CCC(=O)NC[C@@H]2CCCO2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13573644 PEEYTHZMWYYIOR-SFHVURJKSA-N 449.478 4.882 0 40 IJAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccccc1I 14208601 WMVFJNHRBCLFHO-UHFFFAOYSA-N 436.224 4.657 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 14400280 SJETWAVZTPYZCF-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c1 15081497 KXMZHCWWNNBSHZ-HNNXBMFYSA-N 427.453 4.744 0 40 IJAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 15638378 BVCNXPYNYCZOEU-QGZVFWFLSA-N 441.487 4.656 0 40 IJAB CN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC1 16712858 KANKOBXYVTXECR-UHFFFAOYSA-N 437.469 4.858 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)c4[nH]c5ccccc5c4C)C3)cc(C(F)(F)F)n2n1 19129072 RMUITJNZGZEYEH-OAHLLOKOSA-N 441.457 4.866 0 40 IJAB Cc1nc(C2CCN(C(=O)c3nsc(Cl)c3Cl)CC2)sc1-c1ccncn1 19560686 GOSSUEXPRTXQLB-UHFFFAOYSA-N 440.381 4.692 0 40 IJAB O=C(CCc1nc2ccccc2[nH]1)N1CCO[C@H](c2ccc(-c3cccc(Cl)c3)cn2)C1 19692492 GXWDMXIIPDQJCQ-QHCPKHFHSA-N 446.938 4.811 0 40 IJAB COc1c2c(cc3c1[C@H](CC(=O)c1cccc(/C=C/c4ccccn4)c1)N(C)CC3)OCO2 20310964 QFGJBGZVVRNWQO-CZQLGGELSA-N 442.515 4.791 0 40 IJAB biogenic CCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2ccccc2c1=O 20787332 LZMHLSZGBQFCLE-UHFFFAOYSA-N 446.370 4.608 0 40 IJAB Cc1csc2nc(COc3cccc(NC(=O)c4ccccc4Cl)c3)cc(=O)n12 21369051 LQKUYVUZCCXMBU-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB C[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22428487 BLJXYLCWAWQJLI-MRXNPFEDSA-N 446.931 4.552 0 40 IJAB COc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCc2c(C)noc2C)cc1OC 23476122 IZKTYXQHNFZNLS-UHFFFAOYSA-N 444.871 4.571 0 40 IJAB O=C(c1ccccc1Cl)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F 32101389 FCEPKMLTPRVWOO-INIZCTEOSA-N 447.638 4.604 0 40 IJAB COC(=O)c1cc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccc(Cl)cc2)ccc1Cl 40287811 DDJABVMTPJRVEH-IBGZPJMESA-N 445.306 4.683 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccccc3Cl)nnc2c1-c1cccc(Cl)c1 40385168 JUOBNKYTFWBZIL-UHFFFAOYSA-N 442.306 4.805 0 40 IJAB Cc1ccc(C)n1C1CCN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)CC1 62580221 TWYDJTSRNWEZPI-UHFFFAOYSA-N 426.948 4.995 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)NC(C)C)CCN(C(=O)[C@@H]3C[C@H]3C)CC2)c1 72345325 FSDUNSWFDXCSOL-PXDATVDWSA-N 432.608 4.994 0 40 IJAB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102712494 DOMCVTQHEFCIBE-BHDDXSALSA-N 436.870 4.839 0 40 IJAB Cc1cc(C)c(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c(C)c1 222388707 QSOLDXSZJZOFSN-UHFFFAOYSA-N 440.540 4.969 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 222501078 KAMBVGLTXZTXQO-XXBNENTESA-N 442.625 4.651 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 222604667 WENSBTIDLWJYDL-SQJMNOBHSA-N 446.591 4.983 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222901568 FIALLOPUSIFSOQ-JOCHJYFZSA-N 447.044 4.948 0 40 IJAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223039715 ATWYSIMHOKTTHQ-OAQYLSRUSA-N 449.016 4.561 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223831551 XDPOZIGTPKDYCH-GOSISDBHSA-N 430.976 4.786 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224354170 LQYWKFCMUFYFPV-HXUWFJFHSA-N 436.980 4.656 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc(N3CCCC3=O)c2)c1 224964941 WGSFLDJKIQNDLX-JWGURIENSA-N 445.544 4.593 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 225130780 REWZNZQRSGSLQZ-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225575697 QBSMMLYFEVXYHS-MRXNPFEDSA-N 436.980 4.903 0 40 IJAB COc1ccc(C)cc1NC(=O)CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12 257214109 CKNXRSYKLMGIPT-INIZCTEOSA-N 438.549 4.562 0 40 IJAB CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OC 408698260 OHAHZQRVTRMKQI-UHFFFAOYSA-N 436.839 4.517 0 40 IJAB O=Cc1cc(Br)c(OCc2ccccc2F)c(I)c1 408853361 NZOOEGXZXVGXES-UHFFFAOYSA-N 435.030 4.584 0 40 IJAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21 409131932 PSOLYDHRGGHOTL-STZFKDTASA-N 433.533 4.751 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1 409329802 GSGBZSHGBVCPHC-UHFFFAOYSA-N 437.443 4.961 0 40 IJAB COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5OC)coc4c32)cc1 524729237 KPFICKFNRDOYJA-QGZVFWFLSA-N 444.439 4.624 0 40 IJAB biogenic CCO[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1 575447353 KNRUJLMZLJVMAZ-IPMKNSEASA-N 439.291 4.527 0 40 IJAB Cc1ccccc1OCC(=O)N1CCC[C@@]12CCCN(c1ccc(C(F)F)nc1)CC2 585100101 FSYMCVSPCACANP-XMMPIXPASA-N 429.511 4.758 0 40 IJAB CCOC(=O)c1cccc(NC(=O)c2cc(Br)ccc2Br)c1 683073 WJCFOUTWGDSWJV-UHFFFAOYSA-N 427.092 4.641 0 40 IJAB COc1ccc(-n2c(SCCOc3ccccc3)nc3ccccc3c2=O)cc1OC 2618531 IALWXNPLYMXYHQ-UHFFFAOYSA-N 434.517 4.574 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc4C3)nnc2-c2ccccc2)cc1 2635950 DDUIJXPIJNCORP-UHFFFAOYSA-N 440.572 4.920 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C(=O)Nc2ccccc2)c1C 2769572 XZDRLCRURBQYDM-UHFFFAOYSA-N 426.494 4.948 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 3294187 IORHEIJTOMTRCX-UHFFFAOYSA-N 439.471 4.537 0 40 IJAB Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3c(Cl)cc(Cl)cc3Cl)nc2n1 3431006 CRIQQIYSFCGMQB-SECBINFHSA-N 430.748 4.821 0 40 IJAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(C)cc3Br)ccc12 3431093 ZOGLXTRYTYUNPO-UHFFFAOYSA-N 430.298 4.834 0 40 IJAB CC(C)n1c(SCC(=O)NCc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O 3439350 GWKKFBMNCMGAHU-UHFFFAOYSA-N 436.364 4.693 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(OCc3cn4cccc(C)c4n3)cc2)c1 8725269 OYXPTZFIZXYMLX-GOSISDBHSA-N 445.519 4.730 0 40 IJAB C[C@H](c1ccccc1)n1c(SCC(=O)N(C)c2ccccc2)nc2ccccc2c1=O 8852942 MRWWDLMMZFEXGB-GOSISDBHSA-N 429.545 4.761 0 40 IJAB O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(Cl)cc1 8984513 IYOVUJHBIDRBKG-UHFFFAOYSA-N 442.331 4.854 0 40 IJAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C)cc1 9237182 FGMDXZWIBYWVEE-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB COc1ccc(OC)c([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)c1 9310024 JFOORLYIFZDHGL-QHCPKHFHSA-N 436.533 4.552 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)c(Br)c1 9544764 DMUOUKVMCPJTAA-UHFFFAOYSA-N 426.307 4.561 0 40 IJAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)C(C)C)cc1 9613443 HUKRFPKQWLHSHF-NRFANRHFSA-N 432.549 4.764 0 40 IJAB Cc1ccc(-c2csc3ncnc(SCC(=O)N4CC(=O)Nc5ccccc54)c23)cc1 9765991 ZRMGICOGYXXOLN-UHFFFAOYSA-N 446.557 4.744 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(-c2ccccc2F)o1 9868185 ROYJXXSHQUBCFT-UHFFFAOYSA-N 448.450 4.968 0 40 IJAB CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OCC)cc1 10263670 PEIUOASTQLZECW-UHFFFAOYSA-N 430.961 4.605 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c(C)c1 10625825 MHFKAUQRPXHXPB-UHFFFAOYSA-N 431.945 4.669 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1F)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 10626220 IDDIYMGBQQMBCF-UHFFFAOYSA-N 442.299 4.536 0 40 IJAB O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 11758567 ADGSFXNJUZZCHG-UHFFFAOYSA-N 430.320 4.551 0 40 IJAB COc1ccc2c(c1)N[C@@]1(COC3(CCN(Cc4ccccc4F)CC3)C1)c1cccn1-2 12086174 FABKKBNFFPMMKZ-SANMLTNESA-N 433.527 4.701 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)c3csc(C)c3C)cc2)on1 12159310 OWVYVSKHOYCKAU-UHFFFAOYSA-N 447.564 4.781 0 40 IJAB Cc1c(C(=O)NCc2ccccc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12274482 CNOBQAUTBCCCJM-UHFFFAOYSA-N 443.894 4.967 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1cccc2c1CCC[C@H]2O)c1ccccc1 12864772 TXYUJDMZYNGSJQ-MHECFPHRSA-N 444.531 4.565 0 40 IJAB CCc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2F)cc1 12869855 KJBLCYBCUAYFRA-HXUWFJFHSA-N 440.544 4.542 0 40 IJAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)c1cccc2ccccc12 14017647 WZMPTNQGUYFEDS-UHFFFAOYSA-N 448.522 4.799 0 40 IJAB COc1ccc(OCCCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 14400733 HVOSMZIYBJXVCH-LJQANCHMSA-N 432.520 4.984 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 14462851 CNBADAZOIDYLKM-UHFFFAOYSA-N 436.961 4.554 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccccc1F 15892042 DGHRLXWICLIMCK-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1CCC1=CCCCC1 16031432 KXGJTPOHAWXRTK-SQHAQQRYSA-N 439.559 4.743 0 40 IJAB biogenic Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c(C)c1 17025994 WEQUKQOUJZIUCG-UHFFFAOYSA-N 437.569 4.546 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c1C 18355547 BOEXPSREIYYRKU-INIZCTEOSA-N 438.528 4.711 0 40 IJAB O=C(COc1ccc(Cl)cc1C(=O)Nc1ccccc1)Nc1cccc2nsnc12 19101228 FHZGJCHEXRSVKI-UHFFFAOYSA-N 438.896 4.615 0 40 IJAB CCCC(=O)N1c2ccc([C@H](O)CN3CCc4c([nH]c5ccccc45)[C@@H]3C)cc2C[C@@H]1C 19501710 FJCOTXVZSZJLSV-DPOKWSEZSA-N 431.580 4.898 0 40 IJAB CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19502679 MHVMGFCBUYMLHE-UIOOFZCWSA-N 448.607 4.552 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)Cc2ccccc2F)CC1 19700436 DKPAKIPGSVKZIC-UHFFFAOYSA-N 444.550 4.633 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@H]1CN(Cc2ccnc3ccccc23)CCO1 19702896 YZRPUFOEGDSLMK-OAQYLSRUSA-N 446.576 4.556 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@H]3CCCCN3Cc3cccc4ncccc34)nc21 19741210 AEDSZDOKWMPFLY-HSZRJFAPSA-N 429.568 4.750 0 40 IJAB CC(C)(C)c1ccc(-c2nc3nc4ccccc4nc3n2CCCN2CCOCC2)cc1 19891164 OUJCOZJOEOTZHS-UHFFFAOYSA-N 429.568 4.666 0 40 IJAB CC1CCN(c2nc3nccc(-c4ccccc4)c3c(=O)n2CC(=O)c2ccccc2)CC1 22606893 WOVVBRYQNJTBFX-UHFFFAOYSA-N 438.531 4.578 0 40 IJAB O=C(Cc1csc(-c2ccco2)n1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 24731290 DVYCMEDOZLXFDQ-FQEVSTJZSA-N 428.517 4.922 0 40 IJAB Clc1ccc(-c2nnc(Sc3ccc4nnnn4n3)n2C2CCCCC2)c(Cl)c1 24828565 QANZDIRHBHMQBW-UHFFFAOYSA-N 447.355 4.741 0 40 IJAB Cc1cc(-c2ccccc2)nc(SCCS(=O)(=O)c2ccc(Br)cc2)n1 24834297 YSQWVWJAMLXUPO-UHFFFAOYSA-N 449.395 4.781 0 40 IJAB Cn1cccc1[C@H]1CCCN1CC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 24988467 BGYVLNYLFFIPLT-JOCHJYFZSA-N 434.609 4.731 0 40 IJAB CC(=O)N1C[C@H](C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)Oc2ccccc21 25014126 WTXCFMPWECGBSQ-GOSISDBHSA-N 448.331 4.870 0 40 IJAB O=C(Cc1ccc(Br)cc1)Nc1cnn(COc2ccc(F)cc2Cl)c1 32609904 LIAZKZUYNWEOAU-UHFFFAOYSA-N 438.684 4.656 0 40 IJAB CCOc1ccccc1N1CCN(C(=O)COC(c2ccccc2)c2ccccc2)CC1 32896857 XRPMILDCNCXANF-UHFFFAOYSA-N 430.548 4.540 0 40 IJAB CCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 34793737 PIFWADKDOCSXQD-UHFFFAOYSA-N 435.760 4.516 0 40 IJAB O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NC(c1ccccc1)c1ccccc1 35315485 RHWUSBRGONWCPT-UHFFFAOYSA-N 430.523 4.626 0 40 IJAB COc1ccc(-c2nn3c(c2C)N=C(O)C[C@@H]3C(=O)Nc2ccc(F)c(Cl)c2)cc1 35684880 INDPQDWZAOOOHN-QGZVFWFLSA-N 428.851 4.831 0 40 IJAB COc1ccc2c(c1OC)[C@@H](Cc1ccccc1)N1CCc3cc4c(cc3[C@@H]1C2)OCO4 36372338 SKWMDAJIQZJZKL-FCHUYYIVSA-N 429.516 4.872 0 40 IJAB biogenic CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1csc(-c2ccc(Cl)cc2)n1 40059642 NAYBTDPISGITBN-UHFFFAOYSA-N 425.941 4.628 0 40 IJAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1ccc(CN2CCCCC2)cc1 44874817 SGPWFGOMFQWORY-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB CSc1ccccc1NC(=O)CSc1nnc(CCc2nc3ccccc3s2)o1 49029039 FGYXRQAOKOCERL-UHFFFAOYSA-N 442.591 4.917 0 40 IJAB O=C(CC1CCCCC1)Nc1ccc(Cn2cnc(C(=O)NCc3ccccc3)c2)cc1 49421839 ILVMKDMCIVCNOI-UHFFFAOYSA-N 430.552 4.770 0 40 IJAB C[C@@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1nc(C2CC2)n(-c2ccccc2)n1 58018663 AZQALPRADLJQID-ZDUSSCGKSA-N 437.443 4.578 0 40 IJAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)cc1Cl 67235698 VGNBLWLBOJOPSA-UHFFFAOYSA-N 441.318 4.656 0 40 IJAB CS(=O)(=O)NCCc1ccc(-c2csc(-c3ccc(Cl)c(Cl)c3)n2)s1 70011315 IFLMAQCGAQDNHL-UHFFFAOYSA-N 433.407 4.937 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cccc3cccnc23)C1 72352450 KZZULRPOLYQSQE-LJQANCHMSA-N 445.588 4.815 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN2C(=O)c2[nH]nc3c2CCCCC3)n1 72372595 ZMPXATUZJPSPSR-JOCHJYFZSA-N 430.556 4.806 0 40 IJAB COC(=O)c1nc(NC(=O)c2nc(C)sc2C(C)C)sc1-c1ccccc1OC 72403958 BIKFIZIZZOVZSJ-UHFFFAOYSA-N 431.539 4.746 0 40 IJAB CO[C@H](c1ccccc1F)[C@@H](C)NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 95463366 AVOQADXXNHMXAQ-CJAUYULYSA-N 448.538 4.724 0 40 IJAB O=C(Nc1ccc(F)cc1F)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 96062737 OOXLRTZPTHNNPI-UHFFFAOYSA-N 431.446 4.948 0 40 IJAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2ccccc2OC)C12CCCC2 96344598 DPTHWLYKCJIVGL-XMMPIXPASA-N 434.580 4.706 0 40 IJAB CCOc1ccc(CCC(=O)Nc2ccc(I)cc2)cc1OCC 216404080 KNSHKASJIFAMAQ-UHFFFAOYSA-N 439.293 4.660 0 40 IJAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(C)=O)cc1 223405166 SVPJTEAIXSLCKT-DEOSSOPVSA-N 436.939 4.755 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223820244 SRHKKPYPDUOLOW-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CCC(CC)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224247172 QBEVRRIPYWEIQB-UHFFFAOYSA-N 429.369 4.737 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)cc1C 224301334 HVZBSLGDLBIGOJ-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3F)cc2)cc1Cl 224572085 LKQHFXXYYIFEOF-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1C 224896986 UVDBOADXPCKDGD-DHIUTWEWSA-N 438.572 4.771 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 225080197 JVWTZWDNVRZQPV-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 225390401 RPPBVWABAATJCM-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cccc(C)n4)CC3)CO[C@H]21 257332395 XXDCTUMLTWJFBY-SIKLNZKXSA-N 436.552 4.570 0 40 IJAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O 408627731 PEZLOGXICKISBF-SFHVURJKSA-N 442.540 4.643 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)c2)c(C)c1 408637583 AMORAQAYHUDFMM-QFIPXVFZSA-N 441.531 4.543 0 40 IJAB C[C@@H](NC(=O)COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 408664837 KSRUEKXDVGRWLS-CQSZACIVSA-N 437.323 4.523 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(C)c(Cl)c2)cc1 409025491 RVFTWBZAGKYRHL-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc(Cl)c1 409316017 XDYLHCJZVHKJKE-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB O=C(c1ccc2c(c1)nc(O)n2C1CCCC1)N1CCC[C@H](n2ccc(C(F)(F)F)n2)C1 542091981 CGTVAXRWQVCOCM-INIZCTEOSA-N 447.461 4.550 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccccc1F 643564357 FXGMXXLEZKVWIO-IBGZPJMESA-N 426.532 4.627 0 40 IJAB C[C@H]1Cc2cc(-c3ccc(CNC(=O)c4nnn(C5CC5)c4C(F)(F)F)cc3)ccc2O1 677466097 JWIYEEYUQQJONB-ZDUSSCGKSA-N 442.441 4.552 0 40 IJAB Cc1noc(C)c1CCC(=O)NC[C@H](Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 1081814704 JYKFGJZRAPOZPT-SFHVURJKSA-N 436.943 4.896 0 40 IJAB O=C(Nc1nnc(C2CCOCC2)s1)NC1(c2ccc(C(F)(F)F)cc2)CCC1 1662290231 VMLCZMPIHYIXKA-UHFFFAOYSA-N 426.464 4.652 0 40 IJAB CC1(C)CCC[C@@H](c2cccc(NC(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c2)C1 1665235681 OAZSUKJMDRAZGT-NIYFSFCBSA-N 448.567 4.747 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 1903846432 QOLRLLFJMZLYQJ-PAGQWIJRSA-N 430.629 4.973 0 40 IJAB Cc1cc(OC[C@]2(O)CCCN(C(=O)c3c(C(C)C)noc3C)CC2)cc(C)c1Cl 2037912747 XZLLJISJLWLTIF-QHCPKHFHSA-N 434.964 4.813 0 40 IJAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1c(OCc2ccccc2)ccc2ccccc12 703520 ODBRWELMKJAEFD-HSZRJFAPSA-N 432.545 4.775 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2cccc(OC)c2)c1C 871319 LZCZRGAQWIPSCH-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB Cc1cc(O)ccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1Br 1017054 SGQAQKIIQXKUPE-SNVBAGLBSA-N 429.108 4.632 0 40 IJAB CN(C)C=C(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 1384906 GIXSQWQWTJHWGZ-UHFFFAOYSA-N 445.363 4.747 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1784954 PBTWKSYBRUAMHQ-CYBMUJFWSA-N 444.988 4.605 0 40 IJAB Cc1c(C)c2ccc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c(C)c2oc1=O 2091833 ZUIKATCYWPUHEE-HXUWFJFHSA-N 437.492 4.890 0 40 IJAB biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)C(=O)N32)c1 2157393 JAGMHCWWFUEGMY-UKILVPOCSA-N 437.499 4.655 0 40 IJAB biogenic COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)c(OC)c1 2285946 ZJXADUIYZQHNDH-DQEYMECFSA-N 438.487 4.508 0 40 IJAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1cccc2ccccc12 2397212 DIJPQKMPZJUSOK-UHFFFAOYSA-N 441.516 4.865 0 40 IJAB CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)NCc1ccco1 2969027 QORWRDKXOHRZOK-HXUWFJFHSA-N 443.532 4.725 0 40 IJAB CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3345746 WLBYUDNYNGKAIO-UHFFFAOYSA-N 445.894 4.590 0 40 IJAB COc1cccc(-n2c(SCc3cc(C(C)=O)ccc3OC)nc3ccccc3c2=O)c1 3437164 ZHUPUIKLMYBOJW-UHFFFAOYSA-N 446.528 4.898 0 40 IJAB O=C(Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)NCCC1=CCCCC1 8851851 IBJSGMOTBNJJNB-UHFFFAOYSA-N 433.574 4.562 0 40 IJAB COc1cc2c(cc1NC(=S)NC(=O)c1ccc(OC)c(OC)c1)oc1ccccc12 9076540 XEGYAPNTEQHAQX-UHFFFAOYSA-N 436.489 4.739 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9508905 RGOMNEWLXCQSEK-INIZCTEOSA-N 436.518 4.861 0 40 IJAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 9904259 AJUQPAULYBJENX-QGZVFWFLSA-N 426.563 4.915 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(C)cc2C)cc1 10449511 VISDKGRIWKJAJQ-UHFFFAOYSA-N 448.588 4.787 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)c(C(=O)O)c3c2)cc1 11615810 BTHONMYMTUQBBT-UHFFFAOYSA-N 437.473 4.998 0 40 IJAB CCOC(=O)Cc1csc(SCC(=O)Nc2c(CC)ccc(Cl)c2CC)n1 11646295 RLVQDXIASOGUBQ-UHFFFAOYSA-N 426.991 4.758 0 40 IJAB CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CCCc2ccccc2)n1 11854803 FAHYSPNYKKCTNY-UHFFFAOYSA-N 447.564 4.598 0 40 IJAB CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cc(Cl)ccc3C)n2)cc1 12441041 JNVJPRFRJIILQG-UHFFFAOYSA-N 425.916 4.690 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)NC45CC6CC(CC(C6)C4)C5)c(=O)c23)s1 12589626 SMMDVINVHMYOMM-UHFFFAOYSA-N 439.606 4.580 0 40 IJAB CCCc1nc2ccccc2c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1CC 12618038 NRQWZKKXTAPKPZ-UHFFFAOYSA-N 434.580 4.992 0 40 IJAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H]2CCSc3c(F)cccc32)cc1 12622343 VKORBIJJSQGBMO-KRWDZBQOSA-N 428.558 4.799 0 40 IJAB CS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2C2CCCCC2)c1 12756582 VDIJQKPCZVBDAR-UHFFFAOYSA-N 428.959 4.559 0 40 IJAB CSc1ccccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1ccccc1-c1ccccc1 12812515 JMBOOYMGDWUCBN-GOSISDBHSA-N 433.577 4.973 0 40 IJAB Cc1ccc(NC(=O)CN(C)Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)cc1 12812803 QBOXHNFMHBNQJN-UHFFFAOYSA-N 446.576 4.647 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1 12846986 ISJVKSJPHQWECV-UHFFFAOYSA-N 432.442 4.791 0 40 IJAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(OCC(F)(F)F)cc3)c12 12916677 QXBYWNNRHQQPLJ-UHFFFAOYSA-N 430.386 4.730 0 40 IJAB CCOc1ccc(-n2ccnc2SCC(=O)Nc2ccc(Br)cc2)cc1 13284029 PDGXVXOZFDSWKE-UHFFFAOYSA-N 432.343 4.764 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C 13668883 WLOCXWHSTQHBEQ-RTBURBONSA-N 430.614 4.633 0 40 IJAB Cc1ccc(-c2noc(CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)n2)cc1F 14196542 NRKKSSRTTAIVIB-UHFFFAOYSA-N 428.514 4.653 0 40 IJAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cccc(Br)c1 16386148 SYXHGADVWAFLTF-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccc(Cl)cc2)c1 16975531 ZKDXTCJWJKQSTQ-UHFFFAOYSA-N 438.936 4.885 0 40 IJAB Cc1nc(COc2cccc(C(=O)OCc3cc(=O)oc4c(C)c(O)ccc34)c2)cs1 17737435 AYBPFMASDJEHQI-UHFFFAOYSA-N 437.473 4.508 0 40 IJAB COc1cc(CN2CCC([C@@H](NC(C)=O)c3ccccn3)CC2)ccc1OC1CCCC1 19020505 XWOHWVMBFIETKK-AREMUKBSSA-N 437.584 4.501 0 40 IJAB CCc1ccccc1Nc1nc([C@H]2CCCN(C(=O)c3cncn3CC)C2)c2sccn12 19523110 AUFXTOPGJDIQAK-SFHVURJKSA-N 448.596 4.938 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2ccsc2)CC1 19530207 SRYUFWLTOSSJGK-UHFFFAOYSA-N 428.529 4.930 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)C3CCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1 19696085 YXWANZPMXTXYGJ-NRFANRHFSA-N 438.616 4.541 0 40 IJAB COc1c(C)cccc1C(=O)N1CC[C@H](c2ccc3c(NCc4ccccc4)n[nH]c3n2)C1 19705083 YLHHUUPLFFURDO-IBGZPJMESA-N 441.535 4.517 0 40 IJAB COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCc1ccccc1 20036292 CZAMFFNXSNWZJI-FYJGNVAPSA-N 432.451 4.506 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20045087 OFBHKOZNKCWGJE-KRWDZBQOSA-N 442.968 4.892 0 40 IJAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(O)C[C@@H](c3ccco3)CC2=N1 20058885 WSDVBNRMLTTZOW-GAJHUEQPSA-N 426.476 4.910 0 40 IJAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCOCC2)c1=S 23381597 HUCLDNLXHXWHLJ-UHFFFAOYSA-N 435.380 4.975 0 40 IJAB O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc(F)cc1Br 24933598 KGDNUZJQMYHKIO-IBGZPJMESA-N 428.305 4.640 0 40 IJAB CCCCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(Cl)cc3)nn2c1=O 26531727 YMQPPJXNQXIALE-HKWRFOASSA-N 439.968 4.978 0 40 IJAB COc1ccc(-c2nc(NC(=O)[C@H]3CCCCN3C(=O)c3cccs3)sc2C)cc1 30857737 JSHQVQYQLGORTH-QGZVFWFLSA-N 441.578 4.822 0 40 IJAB CC(C)N(C[C@@H]1CCCN(C(=O)c2cccc(Br)c2)C1)C(=O)OC(C)(C)C 40153021 NCBRFJOBIOMTKF-MRXNPFEDSA-N 439.394 4.947 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)Nc3nc4ccc(SC(F)F)cc4s3)CC2=O)cc1 40159430 GDZXYDIJPYTAIH-GFCCVEGCSA-N 433.505 4.911 0 40 IJAB CCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccsc2c1=O 57425372 PKAZNDGTYWMXKG-UHFFFAOYSA-N 428.366 4.906 0 40 IJAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2cc(Cl)cc(Cl)c2)c1 67246469 WCXDDUMAHQCUBX-UHFFFAOYSA-N 431.323 4.858 0 40 IJAB C=Cc1ccc(Cn2nc3c4cc(-c5ccc(OCCCC)cc5)nn4ccn3c2=O)cc1 67260505 UDXWYMZTXNPEAA-UHFFFAOYSA-N 439.519 4.681 0 40 IJAB Cc1ccc(CC(=O)N2CCC([C@@H]3CCCCN(Cc4ccccc4)C3=O)CC2)cc1C 72372045 VPMLXLIBZJZXFG-SANMLTNESA-N 432.608 4.913 0 40 IJAB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)C[C@@H]2C)c1 85866985 PRAKJIZVYUUZDJ-DZQVUDGASA-N 438.612 4.520 0 40 IJAB biogenic CC[C@@]1(C(=O)Nc2ccc(N3CCSCC3)cc2C)CCCN1C(=O)OC(C)(C)C 95458724 CSATUEVSTCKLJC-QHCPKHFHSA-N 433.618 4.666 0 40 IJAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1 95945130 WNJFCJFQFWXJSJ-JOCHJYFZSA-N 446.503 4.713 0 40 IJAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 96222135 SBCIBLCFTUJDCW-OAQYLSRUSA-N 430.504 4.718 0 40 IJAB biogenic CC(C)CNC(=O)C[C@@H]1CC2(CCN(C(=O)CC3CCCC3)CC2)Oc2ccccc21 96243363 DKHJYPFZLGEGOX-OAQYLSRUSA-N 426.601 4.657 0 40 IJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)[C@@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5 118936461 XCHXXLHWYKBVFJ-KPKWJXCCSA-N 446.628 4.544 0 40 IJAB COc1ccc(CNC(=O)CSCc2ccc(Cl)c(Cl)c2)c(OC)c1OC 216355749 XQZBKTDSXMQGBN-UHFFFAOYSA-N 430.353 4.569 0 40 IJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](CC)c1ccc(S(C)(=O)=O)cc1 219351938 ZZKXOTJINQIKQJ-GOTSBHOMSA-N 425.550 4.668 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 222653603 ASSBESGPCUWLMV-QFIPXVFZSA-N 428.548 4.660 0 40 IJAB C[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc2c(c1)OCCO2 222716797 YJUCVCSDKHSIKM-OAHLLOKOSA-N 449.378 4.854 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc2ccccc2c1)S(C)(=O)=O 222811377 KYOHICMQHBWEFM-UHFFFAOYSA-N 444.984 4.664 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 223087591 GEABZMQQVMJVNI-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1Cc1ccco1 223359687 SBSQMOSQFMECQE-NHCUHLMSSA-N 435.940 4.686 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 224210184 YMVQSJFXVZAWID-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1C 224263203 CHXKDMWUUMETIG-ZTCOLXNVSA-N 432.593 4.856 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OC(C)C)cc2)c1 224563838 OCJXGADXHAIPIG-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 224627878 FMFSLDGLQXJYPN-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)c2cc(C)ccc2C)cc1OC 224702733 SXFZJRSGBPFTGQ-OSVNEOKWSA-N 448.519 4.562 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)COc2ccc(F)cc2F)o1 257323917 WMKJJNVDVVTABN-FQEVSTJZSA-N 442.462 4.685 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)cc1 408597137 WYTWWIHTHBNGRP-UHFFFAOYSA-N 432.549 4.841 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCC(=O)c3cc(OC)ccc3OC)sc2C)cc1 409206644 ZEMRPYUYJYUSJT-UHFFFAOYSA-N 440.521 4.746 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 409213314 UKMQLOACQGMYRI-RBYWHNRPSA-N 425.506 4.644 0 40 IJAB COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br 409247728 NIOYPZUCFVUDAI-CXUHLZMHSA-N 435.705 4.512 0 40 IJAB O=C(c1cc2ccccc2[nH]1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643573419 DJEIUXIKZPDKKZ-UHFFFAOYSA-N 446.547 4.739 0 40 IJAB C[C@H]1Cc2cc(CCC(=O)N3CCC(c4cccc(Nc5nccs5)n4)CC3)ccc2O1 2037834783 NUCQFLSUGCWXTD-KRWDZBQOSA-N 448.592 4.944 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242692 INYUYPZFYPXCMY-DDOAZUFRSA-N 439.563 4.665 0 40 IJAB COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1 673481 STTBOJHRVXHRGX-UHFFFAOYSA-N 425.506 4.709 0 40 IJAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)NC2CCCCC2)cc1 916878 GRVNTLRKIUGOEG-UHFFFAOYSA-N 436.581 4.696 0 40 IJAB COc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)COc3ccc(C)cc3)n2)cc1 929143 LPPNMMLBLQFSKK-OAQYLSRUSA-N 438.549 4.718 0 40 IJAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1 994698 VNSJUVJGNDXLTF-FQEVSTJZSA-N 446.532 4.563 0 40 IJAB CCc1ccc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2250104 IULHCKDUZRFECY-UHFFFAOYSA-N 435.531 4.957 0 40 IJAB COC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2273122 LHNDDWJDDYAMNC-LLVKDONJSA-N 445.306 4.654 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(Cl)c1 2353211 AHDJKGBEWXAVBN-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB O=C1CSc2ccc(C(=O)OCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)cc2N1 3431284 CWQCTTRBNMXOSH-UHFFFAOYSA-N 442.496 4.919 0 40 IJAB COc1cc(-c2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)o2)cc(OC)c1OC 3444586 RCWUVCOFHFCWKX-UHFFFAOYSA-N 439.493 4.527 0 40 IJAB CCOc1ccc(-c2nc(COC(=O)c3cc(OC)c(C)c(OC)c3)cs2)cc1OC 3448550 WJDIADDJCPYGMM-UHFFFAOYSA-N 443.521 4.900 0 40 IJAB CCCCOc1ccc(C(=O)NCCSc2ncc(-c3ccc(OC)cc3)[nH]2)cc1 4315459 MUIBDXMZTTWWOJ-UHFFFAOYSA-N 425.554 4.786 0 40 IJAB CCCCN(Cc1ccccc1)C(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O 7570655 AZEAHNUCSWMMSX-UHFFFAOYSA-N 425.532 4.887 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 8703866 TWCJUOHDGXFQLT-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Clc1cccc(-c2noc(CSc3nnc([C@@H]4COc5ccccc5O4)o3)n2)c1 8705503 VZIDNFPPKJBZMP-HNNXBMFYSA-N 428.857 4.578 0 40 IJAB COc1cc(CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc(OC)c1OC 8778340 KTHKCLFWQRZYFZ-QGZVFWFLSA-N 426.538 4.618 0 40 IJAB CCN(CCCN1C(=O)CS[C@H]1c1ccc(OC(F)F)c(OC)c1)c1ccccc1 8826307 DOWKZEFPPFBZBG-NRFANRHFSA-N 436.524 4.787 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc4ccccc4oc3=O)ccc21 8959278 LVKLRAFTOGORRC-UHFFFAOYSA-N 448.519 4.843 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2ccccc2F)N(Cc2cccnc2)C3=O)c1 9243326 FQYQNEKUULWCKP-QHCPKHFHSA-N 428.467 4.679 0 40 IJAB Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3cccnc3)ccc12 9380732 SVEWOZKKVONMLQ-UHFFFAOYSA-N 425.311 4.955 0 40 IJAB COc1ccc(-c2cc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)ccc2OC)cc1 9548530 WEBJCQIRZHQAFF-UHFFFAOYSA-N 430.504 4.679 0 40 IJAB CCOc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(OC)cc1 9712817 SSLZANMHCXWAST-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB Cc1ccc(-n2cnnc2SCC(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 9797613 RKCVNQOSNDUKDG-UHFFFAOYSA-N 428.561 4.882 0 40 IJAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)cc1 9924859 JBBLJMGEXOMMHR-UHFFFAOYSA-N 444.560 4.660 0 40 IJAB COc1ccccc1-c1c(C(C)C)nn2c3c(nnc12)C(=O)C[C@H](c1ccccc1O)C3 10156959 VBOIMHZDOOGALX-OAHLLOKOSA-N 428.492 4.542 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(ccc3ccccc32)s1 10218866 FKUISKOFIZLBGK-UHFFFAOYSA-N 428.510 4.781 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NC[C@H](C)c3ccccc3)nnc2-c2ccncc2)cc1 10731233 SWVQKZBIJWLUQZ-IBGZPJMESA-N 443.576 4.650 0 40 IJAB CCOC(=O)C1=C(C)N(C)[C@@H]2C=CC(OC(=O)C(c3ccccc3)c3ccccc3)=C[C@H]12 11565799 IUPRIJXDPRTPLU-XZOQPEGZSA-N 429.516 4.583 0 40 IJAB COc1cccc(C(=O)Nc2ccc(-c3ccc4nnc(-c5cccs5)n4n3)cc2)c1 11665518 NLZPDWRGHFSKAX-UHFFFAOYSA-N 427.489 4.781 0 40 IJAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCN(c2nc3ccccc3o2)CC1 12048586 RVTDEOFUUXCEMP-UHFFFAOYSA-N 435.915 4.581 0 40 IJAB CCc1ccc2c(c1)[C@]1(Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN31)C(=O)N2 12130180 HPNHTGFEJNSXNI-BVAGGSTKSA-N 425.488 4.606 0 40 IJAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NC[C@@H]3CCCO3)o2)c1 12419166 WZOXVWHPLLCSSX-KRWDZBQOSA-N 432.929 4.727 0 40 IJAB COc1ccc(OC)c([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)c1 12500579 XEWAZZHINXVIHO-RLWLMLJZSA-N 444.487 4.717 0 40 IJAB CCOc1ccccc1N1CCN(C[C@H](O)COc2cc(C)c(Cl)cc2C(C)C)CC1 12537750 CQDOXWKVXQQDDA-FQEVSTJZSA-N 447.019 4.732 0 40 IJAB O=S(=O)(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccccc1C(F)(F)F 12652130 LFVKVXWTDSAIPW-UHFFFAOYSA-N 427.473 4.716 0 40 IJAB CCCc1noc([C@H](C)Sc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2C)n1 12863902 LQQNJZGICTWMKO-NSHDSACASA-N 430.530 4.990 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H](C)c1ccc(F)cc1 12980779 MOHLZOMFCAOBSI-UWVGGRQHSA-N 446.857 4.899 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)n2C)cc1 13120738 DGBMMXAQVUAZKD-HNNXBMFYSA-N 437.594 4.712 0 40 IJAB Cc1ccc(-c2cc(C(=O)N[C@@H]3CC(C)(C)Cc4nc(-c5ccncc5)ncc43)no2)cc1 13227112 YBWMJHRNNQLWTP-JOCHJYFZSA-N 439.519 4.946 0 40 IJAB CCCCc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1 13581682 RRZADALUGYQMMT-UHFFFAOYSA-N 444.597 4.855 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)c(Br)c1 13683868 FWSZISMRISSEJU-UHFFFAOYSA-N 433.346 4.557 0 40 IJAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 13688999 DOMCVTQHEFCIBE-FSSWDIPSSA-N 436.870 4.839 0 40 IJAB CCOc1ccc(Br)cc1C(=O)Nc1ccc(Br)cc1C(=O)O 13858022 KYCHUANYPPHBMY-UHFFFAOYSA-N 443.091 4.561 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 14123004 HXLVLGASNTVQID-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F 15049523 PTYCUMGYNKYVJY-NPDFUIFFSA-N 432.423 4.937 0 40 IJAB CCOc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)cc1Cl 15866390 ANZATPZEYWOANC-CVEARBPZSA-N 434.725 4.634 0 40 IJAB Cc1c(Cl)cccc1N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 16780689 JSOBWSPBBCRFRJ-QHCPKHFHSA-N 436.983 4.877 0 40 IJAB COc1c(C(=O)NC(=S)Nc2cccc(F)c2)cc2ccccc2c1Br 17098326 NMRKHJCDFHDCDY-UHFFFAOYSA-N 433.302 4.877 0 40 IJAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1 18192916 PRWRJGNDJHHWEO-HVCNVCAESA-N 426.516 4.971 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@@H](C)Cc3cccs3)CC1)N2 19128347 SJPRRYDZEKDKPB-DOPJRALCSA-N 440.535 4.658 0 40 IJAB CN(C)[C@H](C(=O)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1)c1ccc(F)cc1 19581570 RKQDOCOIOSHCNC-VFNWGFHPSA-N 448.464 4.730 0 40 IJAB Cc1cc(Cc2ccccc2)cc(C2CCN(C(=O)[C@@H]3CC(=O)Nc4ccccc43)CC2)n1 19691817 GZFURXGPQITIII-XMMPIXPASA-N 439.559 4.813 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2nc(C)c3c(n2)N(CC(C)C)C(=O)CC3)cc1 19741945 UNBYYFYRPBVPSX-QFIPXVFZSA-N 448.611 4.670 0 40 IJAB O=C(O)c1ccc(Cl)c(NC(=O)c2cc(I)ccc2Cl)c1 20138513 BDKFSKHXOIXKGX-UHFFFAOYSA-N 436.032 4.549 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1C 22535423 XGYXTEWXMAIKOQ-OAQYLSRUSA-N 442.625 4.813 0 40 IJAB COc1ccc([C@H](c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1 22870947 BBAJRFXAJHAPJE-AREMUKBSSA-N 427.548 4.891 0 40 IJAB CCNc1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)s1 23054887 KFONJEHWPMCHLH-MRXNPFEDSA-N 428.608 4.942 0 40 IJAB Cc1sc2nc(CN3CCOCC3)nc(N[C@@H]3CCSc4ccc(F)cc43)c2c1C 23968033 FRVSXMRRIWVAMD-QGZVFWFLSA-N 444.601 4.928 0 40 IJAB CCOc1ccc2nc(N3CCCCC3)c(/C=C3/N=C(c4ccccc4)OC3=O)cc2c1 27097528 GBPIQEDNPUNPFP-HAVVHWLPSA-N 427.504 4.968 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccnc3)nn1-c1cccc(Cl)c1)C2 32105837 ACSMDHCHKFTFCN-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB CN(C)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(Cl)cc1 32622665 ORRJLGJTTHRWLX-GOSISDBHSA-N 448.748 4.790 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)c1ccco1 32745421 ZPQLFNKZVORDHV-HNNXBMFYSA-N 447.520 4.630 0 40 IJAB COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(F)cc2)cc1 44087041 GJGAGQJDFOZLAL-UHFFFAOYSA-N 438.484 4.714 0 40 IJAB CN(C(=O)COc1ccc(-c2ccccc2)cc1Cl)C1CCN(c2ccccn2)CC1 58177799 MPVIOTHZPNBCNH-UHFFFAOYSA-N 435.955 4.908 0 40 IJAB CCN1CCN(c2ccccc2NC(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1 60460045 PZQNSOGYNZYBKL-UHFFFAOYSA-N 437.547 4.691 0 40 IJAB COc1cccc(CCC(=O)N(C2CC2)[C@@H](C)c2ccc3c(c2)OCCCO3)c1OC 72274687 PDPTUFOGOROSFO-KRWDZBQOSA-N 425.525 4.550 0 40 IJAB CCO[C@@H]1C[C@@H](NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)C12CCCCC2 72311488 KBVFPSVMNKQEIV-JWQCQUIFSA-N 448.607 4.936 0 40 IJAB COc1cccc(NC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)c1 96114372 KXTPMQQPVPSJJE-OQLLNIDSSA-N 439.508 4.599 0 40 IJAB biogenic O=C(Oc1ccc(Cc2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 102646417 OFUAIQYDTHGBIH-CNXCYTMISA-N 449.506 4.808 0 40 IJAB Cn1[nH]c(-c2ccc(Cl)cc2)c/c1=N\C(=O)CN[C@@H](c1ccccc1)c1cccs1 103931084 DCQQSCKZCOLXRP-CTHAODRQSA-N 436.968 4.542 0 40 IJAB CC[C@H](C(=O)Nc1cccc(SC)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220703244 XYEVGCCMYJOFJS-QGZVFWFLSA-N 447.409 4.899 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 222492864 DXLQGNGWTKQRBE-QFIPXVFZSA-N 430.976 4.668 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 222629107 CPCPBNHIJUMAIH-QGZVFWFLSA-N 433.017 4.905 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccccc1 223226056 DLVVURAXTNSDHW-RUZDIDTESA-N 446.616 4.863 0 40 IJAB Cc1cc(C(=O)Nc2ccccc2OC(C)C)ccc1N(C)S(=O)(=O)c1ccccc1 224201611 KXEYXUOXVWNSIC-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB C[C@@H](NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(F)cc1 224336307 MBSQIWMABJZKRP-OAHLLOKOSA-N 446.931 4.795 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccc(Cl)cc3)c2)CC1 224502792 SPKMYANGOIHBGQ-UHFFFAOYSA-N 445.943 4.733 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(C)C 224852598 YZFXIAJWPMFTRT-UHFFFAOYSA-N 430.614 4.591 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 225244233 XFHOMWTWIPWXCK-RTBURBONSA-N 428.548 4.660 0 40 IJAB CCc1ccc(OCC(=O)Nc2nnc(SCC(C)C)s2)c(Br)c1 225725654 IMKSISSRXPDNDT-UHFFFAOYSA-N 430.393 4.629 0 40 IJAB CCCCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1C(=O)OCC 225769522 KXLYUNPVPUBHMP-UHFFFAOYSA-N 425.525 4.729 0 40 IJAB C[C@H]1CCCCN1c1ccc(N)cc1NC(=O)c1cccc(I)c1 226259172 RVQGZNSEPJGBDJ-ZDUSSCGKSA-N 435.309 4.505 0 40 IJAB Cc1ncc(-c2onc(C)c2C)c([C@H]2CC[C@H](CNC(=O)Cc3ccccc3F)CC2)n1 257211158 BXSJXZHPEZUCPY-WGSAOQKQSA-N 436.531 4.829 0 40 IJAB NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)CCCc2ccccn2)CC1 257251314 JQFUAELIFZSXQA-IYARVYRRSA-N 435.593 4.808 0 40 IJAB Cc1cccc(Nc2cc(C)nc([C@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)c2)n1 257277970 OAEDCJBTIZEMDX-XMMPIXPASA-N 434.588 4.805 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl 408653575 JKLGSGFNPMGJGO-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB CCc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2)cc1 409086200 GKFSNGHOLQZXPI-UHFFFAOYSA-N 428.561 4.905 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2)cc1 409094460 DYNCIRANDHUXKS-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB CCCCOC(=O)c1cc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)ccc1Cl 409208925 AVEIVEHHFWZKOR-UHFFFAOYSA-N 447.959 4.995 0 40 IJAB O=C(O)c1cnc(N2CCC[C@H]2c2nc3ccccc3s2)nc1CCc1ccccc1 585267336 KNQMKNPAEAPLTL-FQEVSTJZSA-N 430.533 4.911 0 40 IJAB COc1cc(Cl)cc2cc(C(=O)N(C)[C@@H]3CCC[C@@H](Oc4cccc(F)c4)[C@@H]3O)oc12 585272056 ISDMUSWCEYDCQD-DBXWQHBBSA-N 447.890 4.667 0 40 IJAB Cc1ccc(CN2CCC(N3C(=O)NCCc4ccccc4[C@H]3c3ccccc3)CC2)cn1 1615529241 GUEMJGGLZKGISW-HHHXNRCGSA-N 440.591 4.712 0 40 IJAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)cc1 645012 ZQPPWFTVOVNXJU-UHFFFAOYSA-N 444.818 4.519 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)cc12 914666 MMDUTIODKWMSKR-UHFFFAOYSA-N 442.556 4.808 0 40 IJAB Brc1ccc(-n2nnnc2-c2cnn(-c3ccccc3)c2-c2ccccc2)cc1 1041331 UIYPDMQYSRBQCY-UHFFFAOYSA-N 443.308 4.945 0 40 IJAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1ccc(Cl)cn1 3370027 BDYSNGTUKCAYPI-UHFFFAOYSA-N 431.275 4.763 0 40 IJAB CCCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccccc1OCC 8432206 LBBKYQJCESTVRY-DEOSSOPVSA-N 445.519 4.786 0 40 IJAB COCCn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc21 8671367 LPHZQKMYLPRSMD-LLVKDONJSA-N 425.341 4.504 0 40 IJAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccoc4C)o3)n2)cc1 8738494 OCNSCIFTMNRAMZ-UHFFFAOYSA-N 428.495 4.501 0 40 IJAB CSc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1)=C(C)N2 8843519 YCFFHJBCQZGSLE-KRWDZBQOSA-N 445.470 4.946 0 40 IJAB NC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 9126708 YPZYYAKXKJUPDN-UHFFFAOYSA-N 428.517 4.573 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1-c1ccccc1 9209281 RDEOTLHHDGDJHE-SFHVURJKSA-N 444.560 4.912 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9469276 MBKXWUOKEJROCN-UHFFFAOYSA-N 435.578 4.505 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2cccs2)c1 9508685 WTYRRXIAPFCREB-ZRDIBKRKSA-N 428.535 4.518 0 40 IJAB COc1ccc([C@@]2(C)NC(=O)N(CCSc3cc(Cl)ccc3Cl)C2=O)cc1 9513264 KTJGHIKHMYUMOU-LJQANCHMSA-N 425.337 4.561 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)NCCCCc1ccccc1 9586700 GYRKRDWIPWFRRM-UHFFFAOYSA-N 426.948 4.521 0 40 IJAB COc1ccc(-c2nc(CC(=O)Nc3nc(-c4ccccn4)cs3)cs2)cc1OC 9657042 QLXZYZFMWLVQRL-UHFFFAOYSA-N 438.534 4.527 0 40 IJAB Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)c(C)c1 9708729 LJOBVPVLRRHHGR-NRFANRHFSA-N 433.577 4.532 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 9847220 WOMVHMNYPFIZFI-OAHLLOKOSA-N 437.544 4.794 0 40 IJAB O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 10037295 UXOWOKILYRPQNP-FQEVSTJZSA-N 444.622 4.599 0 40 IJAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1 10187634 KVGQZNZGKBFXFN-LJQANCHMSA-N 437.908 4.718 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cc(Cl)ccc4C)ccc32)cc1 10327694 MKILPYGZQOOFFR-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB CCOc1ccc2nc(N3CCC(N[C@H](C)c4nc5ccccc5[nH]4)CC3)nc(C)c2c1 11788953 DHHCRSSDBXOTHC-QGZVFWFLSA-N 430.556 4.533 0 40 IJAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N(Cc1ccccc1)c1ccccn1 12822956 CPISFNNKPRTOEE-UHFFFAOYSA-N 432.483 4.628 0 40 IJAB CC[C@H](Sc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1)C(=O)Nc1cc(C)on1 12874600 NIKSZDVFRSBKAH-UZLBHIALSA-N 448.548 4.812 0 40 IJAB Cc1ccc(N(Cc2ccco2)C(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1 12922892 IIGLDQZCVAVVJS-UHFFFAOYSA-N 433.895 4.943 0 40 IJAB Fc1ccc(N2CCN(c3nc(-c4cccnc4)nc4sc5c(c34)CCC5)CC2)cc1 13037889 GFKAKILBMAQZDH-UHFFFAOYSA-N 431.540 4.708 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@H]1C)C(C)C 13082906 YNLGHFKFJIDXOM-KDURUIRLSA-N 444.645 4.563 0 40 IJAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1 13102841 OUZWDRQTONNOMS-UHFFFAOYSA-N 438.934 4.500 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1 13141008 KBJDEFRLWHYKJS-UHFFFAOYSA-N 441.866 4.682 0 40 IJAB Cc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13151201 WCBRJFPUVHSTLK-XMMPIXPASA-N 433.577 4.827 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13501098 RSVGREGUWYZDSH-OAQYLSRUSA-N 436.604 4.864 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccccc1 13512425 CHNPVBRFAARLQS-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2=O)c1 13944228 XDDNTRUXKWFXRN-HNNXBMFYSA-N 426.929 4.581 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c(OC)c1 14250100 AKGFWESYRXLBCW-ZGBFETHSSA-N 443.927 4.895 0 40 IJAB CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccccc2I)c1 17096144 DDXMVSNSOUWUGH-UHFFFAOYSA-N 428.657 4.545 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](c2ccc(CC(C)C)cc2)C(C)C)cc1NC(C)=O 17334271 WTMZUDOXZFAHTE-QHCPKHFHSA-N 432.586 4.528 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC[C@@H]2c2nc(C)c3c(n2)N(CC(C)C)C(=O)CC3)cc1 19741947 UNBYYFYRPBVPSX-JOCHJYFZSA-N 448.611 4.670 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3cccc(-c4ccc(F)cc4)c3)C2)ncc1C(=O)N(C)C 19763400 RMAGXIVUHGKFLB-QFIPXVFZSA-N 432.543 4.673 0 40 IJAB CCOCCCNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20391676 CYMUYYHITDQVSB-UHFFFAOYSA-N 441.601 4.530 0 40 IJAB COc1cc(NC(=O)c2ccccc2OC)c(-c2nc(-c3ccccc3)no2)cc1OC 20717575 YBQXTTJBDWOOSM-UHFFFAOYSA-N 431.448 4.682 0 40 IJAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nnc(Cc4ccccc4)s3)c12 21565459 FEXHUFQFFCBQJY-UHFFFAOYSA-N 427.489 4.893 0 40 IJAB Cc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)NC(=O)CS4)s2)cc1Cl 22880618 ZWCJZYXGQGSJSD-UHFFFAOYSA-N 429.954 4.992 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23182839 SZPPYGIREJVTKN-UHFFFAOYSA-N 437.543 4.593 0 40 IJAB CCc1nc(C)c2c(C)c(C(=O)N3CCC[C@@H]3c3ccc(OC)c(OC)c3)sc2n1 26363306 IMIWITBERKLQPU-MRXNPFEDSA-N 425.554 4.865 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 38753909 JEHZALXKJFFNFT-KRWDZBQOSA-N 442.968 4.892 0 40 IJAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5ccccc5Cl)CC4)nc23)cc1 44168012 VQMMOTSSQBESSL-UHFFFAOYSA-N 436.968 4.940 0 40 IJAB CCSc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 44839203 AZEISWWDJXZFFC-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB Cc1ccccc1[C@@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1ccccc1 44902610 OSLSEFSGVDZBDT-NRFANRHFSA-N 430.367 4.967 0 40 IJAB CCc1cccc2c(C(C)=O)cn(CC(=O)N[C@H](CC)c3ccc4c(c3)OCCCO4)c12 64987088 ZMJYWFKQXGRKEX-JOCHJYFZSA-N 434.536 4.835 0 40 IJAB CCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 64998559 RCESHNKTGYBICS-UHFFFAOYSA-N 430.526 4.991 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(Cc3ccco3)c(=O)c2[nH]1 67236307 WPNDVVYCFRPXKP-UHFFFAOYSA-N 436.537 4.529 0 40 IJAB COc1ccc(CNc2nc3c(-c4ccc(F)cc4)nnn3c3ccccc23)cc1OC 67261391 HKYSREQLSPFFLK-UHFFFAOYSA-N 429.455 4.713 0 40 IJAB CC[C@H](NC(=O)Nc1cccc(OC)c1)c1noc(-c2cccc(Br)c2)n1 72275183 PCEMXRIMPJAERA-INIZCTEOSA-N 431.290 4.781 0 40 IJAB Cc1cc(N2CCSCC2)ccc1NC(=O)N(CC(C)C)C[C@H](O)c1ccc(F)cc1 72313634 MKWBLQYWZHCWDK-QHCPKHFHSA-N 445.604 4.911 0 40 IJAB CCCCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1 72328667 FHJJYRUADOBPRQ-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)c4cc5ncccn5n4)C3)c(-c3ccncc3)c2c1 72396812 DKHDHAAUSTZIEG-LJQANCHMSA-N 436.519 4.601 0 40 IJAB CC(C)(C)c1cc([C@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCOCC2)cc(C(C)(C)C)c1O 95476385 PZZQVFSSZAVUEZ-MRXNPFEDSA-N 441.572 4.952 0 40 IJAB CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3Cl)c2)CC1 219994744 UKVNUEBCQVTCDG-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(C)cc1 222637434 WWTPECKQDVEMNU-HNNXBMFYSA-N 439.408 4.947 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 223031168 BXRJSUNDXXHTJK-NHCUHLMSSA-N 427.957 4.922 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)o2)cc1 223403884 XOITYSIVJPBSKQ-UHFFFAOYSA-N 432.929 4.623 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1C 223404162 LQJRDVWYOCWCNH-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccccc2F)cc1 223590759 STVXTDWOSNAVRD-UHFFFAOYSA-N 434.577 4.660 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2Cl)cc1C 223969213 FIEBKHRZSOVZJD-UHFFFAOYSA-N 432.973 4.988 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2)cc1 224085991 MGXDKRFAYPOSKH-UHFFFAOYSA-N 446.981 4.793 0 40 IJAB Cc1cc(C(=O)N[C@H](C)CCc2ccccc2)ccc1N(C)S(=O)(=O)c1ccccc1 224200110 CVPPBEDPJFOTIK-HXUWFJFHSA-N 436.577 4.571 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1C 224574933 MGPSYIFLZRLJLK-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225350200 QMQBZZFXJXIUOB-VQTJNVASSA-N 442.625 4.818 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 225750351 MTZBELCWHPHQFO-PGRDOPGGSA-N 428.598 4.509 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 225792885 WVAAIOFLRTXTIM-GOSISDBHSA-N 438.549 4.604 0 40 IJAB C[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NC2CCCCCC2)n1 226009963 DXAWLTIGJMPAHN-SFHVURJKSA-N 430.666 4.855 0 40 IJAB COc1ccc([C@@H]2CN(Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)cc1 257216233 CTQOBDJVZDESIU-SANMLTNESA-N 430.548 4.776 0 40 IJAB CN(CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1)Cc1ccc(F)cc1 257229707 FZEZZPSVOVTIBD-JOCHJYFZSA-N 441.934 4.853 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(C)nc4onc(C)c34)o2)c1 257268334 MLEZKMBCCMQYNP-OAQYLSRUSA-N 446.507 4.794 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 260830818 IETJRVKACIIKKI-OPAMFIHVSA-N 449.016 4.641 0 40 IJAB CCN1CCN(C(=S)c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)CC1 408578606 ZFHVHIAYNMODRG-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1C(=O)N1CCCCC1 408620812 JXPXSRTZFNSZIL-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB CCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 408917822 BPWRGRPSJTZXLF-LZYBPNLTSA-N 438.288 4.935 0 40 IJAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)NC1=S 409082909 UCLYSNNWXVASPT-YVLHZVERSA-N 434.920 4.534 0 40 IJAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409129556 GNQPSJKNAXGEKR-XDHOZWIPSA-N 433.913 4.610 0 40 IJAB Cc1ccccc1-n1cccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 409222429 XAQZBCQPBCQSQF-DEDYPNTBSA-N 435.480 4.600 0 40 IJAB O=C(N[C@H](C(=O)N1CCc2cc(Br)ccc2C1)c1ccccc1)c1ccccc1 1296326665 OHKKZHOQWFYVPJ-QFIPXVFZSA-N 449.348 4.505 0 40 IJAB Cc1cc2cc(CN(Cc3cccnc3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C 878802 XIKFSZYGJWYNAP-UHFFFAOYSA-N 442.588 4.617 0 40 IJAB COc1ccccc1[C@H](c1c(NC(=O)c2ccco2)sc(C)c1C)N1CCOCC1 1448774 IPHYESYSJDBMDX-OAQYLSRUSA-N 426.538 4.640 0 40 IJAB Cc1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c(-n2nc3ccccc3n2)c1 2059457 KIHNGIYXYLPAHD-UHFFFAOYSA-N 434.304 4.803 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 2444829 KGFZWEDPHYAEHI-UHFFFAOYSA-N 430.320 4.853 0 40 IJAB Cc1ccccc1OCc1n[nH]c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)n1 2650040 PSTVDUDSNBCQTP-UHFFFAOYSA-N 436.537 4.727 0 40 IJAB Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2)c2ccccc21 2722257 INLLWCDAGNELMU-UHFFFAOYSA-N 436.508 4.550 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 3216084 YTRWOLSIJYABRD-SFHVURJKSA-N 449.934 4.865 0 40 IJAB CC(C)N(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(C)C 3338061 FDSONYYNBTTXFB-UHFFFAOYSA-N 439.943 4.995 0 40 IJAB CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3)c1ccccc1 3411082 JWCPRBNMVVAHLT-UHFFFAOYSA-N 427.595 4.502 0 40 IJAB O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccc(F)cc2)CC1 3451536 JQYPMAWMBDCPEJ-UHFFFAOYSA-N 432.524 4.702 0 40 IJAB COc1ccc(OCCCC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 3560540 ARNWURVRNGBSDD-UHFFFAOYSA-N 437.565 4.508 0 40 IJAB CC[C@H](C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 6821434 MFWUJRCOPGPCMV-INIZCTEOSA-N 434.989 4.893 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(C2CC2)nn1-c1ccccc1 8185997 YSRYLXJYOGIZEX-UHFFFAOYSA-N 425.536 4.541 0 40 IJAB COc1ccc(-c2csc3ncn([C@H](C)C(=O)Nc4ccccc4Cl)c(=O)c23)cc1 8717815 QZXYKTGBEXNFBG-CYBMUJFWSA-N 439.924 4.987 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1 8809110 VUXMFSOWXOQCAU-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB CCc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)c1 9116926 IXDGVZGFSYTUMK-UHFFFAOYSA-N 449.561 4.786 0 40 IJAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 9463094 KRQORUMZGUNJPE-ZRBLBEILSA-N 432.907 4.954 0 40 IJAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 9487676 YIJITDIIDABSIO-IBGZPJMESA-N 447.535 4.672 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9508907 RGOMNEWLXCQSEK-MRXNPFEDSA-N 436.518 4.861 0 40 IJAB C[C@H](Oc1cc2ccccc2cc1C(=O)NCc1ccccc1)C(=O)NCc1cccs1 9578589 HXIOAZKRFJLYCU-SFHVURJKSA-N 444.556 4.915 0 40 IJAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N[C@@H]1CCSc2ccccc21 9714876 VJBKBLKIEYPEGK-HXUWFJFHSA-N 429.545 4.969 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1C 9882624 SFZKGXMTASYRSC-UHFFFAOYSA-N 449.580 4.801 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3ccccc3CN(C)C)cc12 9914204 KCJJPVUYCLUBPU-UHFFFAOYSA-N 436.556 4.585 0 40 IJAB C[C@@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)N1CCc2ccccc2C1 11398380 QAMLOCHEEFHZNW-QGZVFWFLSA-N 426.472 4.625 0 40 IJAB O=C(NC[C@H]1CCCOC1)C1(Cc2ccccc2-c2coc3ccccc23)CCOCC1 12234964 BJASYPMGGSHKDB-HXUWFJFHSA-N 433.548 4.982 0 40 IJAB C[C@@]12COc3c(Br)cc(Br)cc3[C@@H]1c1sc(=O)[nH]c1SC2 12402615 AYCROMNCFXIXCY-OTYXRUKQSA-N 449.189 4.598 0 40 IJAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(F)cc3)cs2)c(OC)c1 12441994 MXQASSHTAQIPCK-UHFFFAOYSA-N 438.484 4.713 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 12447050 UQNYANLPGDWZBF-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 12636905 FXKSCGZIRMBCBF-HXUWFJFHSA-N 440.594 4.745 0 40 IJAB O=C(CCc1ccco1)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 12788666 UBUDJMKSYBQFSU-UHFFFAOYSA-N 439.320 4.959 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(C(=O)c1csnn1)c1cccc(C)c1 12868480 JIBULIOGWZTBNQ-GOSISDBHSA-N 442.610 4.909 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(C)cc1F)CC2 12995266 XAJCOOADOAKICS-DEOSSOPVSA-N 440.540 4.799 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)cc1 13870625 XNHHPNKBUDJHTQ-AWEZNQCLSA-N 446.960 4.738 0 40 IJAB C[C@H](NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccc(S(C)(=O)=O)cc1 15197782 DVYHZSOKOQOVDB-ZETCQYMHSA-N 442.151 4.590 0 40 IJAB COc1cc(-c2nnc(NC(=O)CCSc3ccc(Cl)cc3)o2)cc(OC)c1OC 15391536 MVOLKIPQAAJHBR-UHFFFAOYSA-N 449.916 4.537 0 40 IJAB CC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1 16033724 FMSTZFAFMSJVEQ-OAHLLOKOSA-N 425.938 4.920 0 40 IJAB O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 16047994 CFDYRXSNQGNAIU-UHFFFAOYSA-N 434.542 4.890 0 40 IJAB COc1ccc(OCC(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1 16284363 PIUDQNQOGZGFAI-UHFFFAOYSA-N 438.487 4.908 0 40 IJAB O=C([C@@H]1CC=CCC1)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373279 BZSGHWCBCWUDBE-CTNGQTDRSA-N 425.536 4.954 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3Cc3ccc(OC)c(OC)c3)cc2N1 19520776 BXJCGVMYFYUZRL-WRWLIDTKSA-N 438.494 4.935 0 40 IJAB Cc1c(C(=O)N[C@H](c2cc(O)n3nc(-c4cccnc4)cc3n2)C(C)C)oc2ccccc12 19566261 BALTXIRVJPFHRN-QHCPKHFHSA-N 441.491 4.679 0 40 IJAB CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)[C@@H](C(=O)O)C1 19641869 MOQMWPHXVZCLRE-ROUUACIJSA-N 444.597 4.639 0 40 IJAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2ccc(C)c(C)c2)cc1 19646312 LFZJUHAJPVIUFQ-UHFFFAOYSA-N 447.560 4.597 0 40 IJAB Cc1nc(C2CCN(C(=O)c3ccccc3)CC2)nc2c1CCC(=O)N2CC1CCCCC1 19739362 IYXIDDHBNRYNLE-UHFFFAOYSA-N 446.595 4.664 0 40 IJAB CC(C)NC(=O)c1cc([C@@H]2CCN(Cc3c[nH]nc3-c3ccccc3)C2)nc2ccccc12 19761889 RCVZYIZEXQPSFU-HXUWFJFHSA-N 439.563 4.753 0 40 IJAB O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 20100686 BOWBLFMOJGDGOD-UHFFFAOYSA-N 440.499 4.545 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CN(Cc2cccs2)C[C@@H]2CCCO2)o1 20954694 LLWOEVGRWFUAOJ-SFHVURJKSA-N 436.537 4.943 0 40 IJAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1 21272782 AGJQTJDZQCOXSR-UHFFFAOYSA-N 444.560 4.862 0 40 IJAB Cc1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 22274827 WXEWXMKGUAUQJL-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCSc4ccccc43)[C@@H](c3ccco3)C2)cc1 23814471 YYPYZURQAORUGO-OAQYLSRUSA-N 433.533 4.578 0 40 IJAB O=C(Cc1ccc2c(c1)OCCO2)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 26401837 RMIZJFUVQRETAR-UHFFFAOYSA-N 442.559 4.580 0 40 IJAB O=C(Nc1ccccc1N1CCCCCC1)c1ccc(CS(=O)(=O)c2ccccc2)o1 30993370 MRQXTYWZVQYFFJ-UHFFFAOYSA-N 438.549 4.886 0 40 IJAB C[C@H](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)C(c1ccccc1)c1ccccc1 31379601 RBZOUUNDHPDWOZ-YADARESESA-N 428.532 4.755 0 40 IJAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4cc(F)ccc24)CC3)cc1 31816038 DIHRHVSXHMRTDR-OAQYLSRUSA-N 437.496 4.623 0 40 IJAB CCCc1c(C(=O)NCc2ccccc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026864 LCVCOPLTEHLJPT-UHFFFAOYSA-N 437.503 4.958 0 40 IJAB Cc1c(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(-c4ccccc4)c23)cnn1C 36618419 LOUULNVOWJIFNR-UHFFFAOYSA-N 441.466 4.668 0 40 IJAB O=C(NCCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 36702531 AZBVIBCEJQXSDJ-ZNKOEICNSA-N 448.529 4.572 0 40 IJAB CC(=O)Nc1cc(NC(=O)c2cc(Br)c(Br)s2)ccc1F 40050344 SFXIOVAFLBHNCK-UHFFFAOYSA-N 436.100 4.623 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](C)c1cc(C)sc1C 40080845 UICAZWJDBOTUSS-SCLBCKFNSA-N 425.019 4.747 0 40 IJAB CC(=O)Nc1nc2ccc(NC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)cc2s1 40139120 AGSVQYNWBIXTKP-UHFFFAOYSA-N 440.525 4.532 0 40 IJAB O[C@H](CNc1nc(-c2ccncc2)nc2ccccc12)COc1cccc(Cl)c1Cl 63267016 YWKWGSGAELGKSD-OAHLLOKOSA-N 441.318 4.850 0 40 IJAB COc1cccc(-n2nc(-c3nc(-c4cccc(Cl)c4)no3)c3ccccc3c2=O)c1 64949726 QNDIOTJDPDSLTR-UHFFFAOYSA-N 430.851 4.765 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc4c(c3)nc(C)n4C)cc2)cc1 72071454 MWKKTOUEHPZPTK-UHFFFAOYSA-N 428.492 4.785 0 40 IJAB Cc1cc(-c2cc(=O)n([C@@H](C)C(=O)NCC3CCCCC3)nc2-c2ccc(C)s2)on1 72337715 QROBMOLWVCDOMN-INIZCTEOSA-N 440.569 4.501 0 40 IJAB CC(C)N1CCC[C@@H](c2cccc(CC3(C(=O)NCCc4ccccc4)CCOCC3)c2)C1 72372246 KQDWKMACJWGCBB-HHHXNRCGSA-N 448.651 4.973 0 40 IJAB CC(C)(C)c1cc([C@@H](c2ccc(F)cc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O 95351641 OKLZUMGNKSVRAO-XMMPIXPASA-N 442.619 4.826 0 40 IJAB O=C(O)C[C@H](CC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1cccs1 96024594 XYNJQBLDKJVZTQ-HNNXBMFYSA-N 440.546 4.600 0 40 IJAB CCOC(=O)/C(=C\c1cc(Cl)c(OC)c(OC)c1)c1nccn1Cc1ccccc1 97207233 HNKHEMLPWLTUDV-PDGQHHTCSA-N 426.900 4.706 0 40 IJAB Cc1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1C 101115051 YCPLYLACUXHNFJ-AJHHTPGJSA-N 429.362 4.592 0 40 IJAB O=C(Oc1ccccc1)c1ccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 102096336 OLVTUVGURROYJI-FGCOXFRFSA-N 425.484 4.979 0 40 IJAB C[C@@H](CCC(=O)[C@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 118931850 YTJNQAHVNWYWIX-VPDVRWDDSA-N 446.628 4.891 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c(C)c1C 223018689 BCIXCWVSEVNIHM-GOSISDBHSA-N 438.549 4.604 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 223044588 JAJPHOXZAQNKBQ-RTWAWAEBSA-N 444.963 4.674 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 223088605 FFTKAHHUFZSMRN-QGZVFWFLSA-N 430.976 4.613 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224077201 UQCYEYWSGUHYEI-GOSISDBHSA-N 433.017 4.763 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccccc3C(C)C)c2)cc1 224282445 MHITUSRSDVCTHU-UHFFFAOYSA-N 438.549 4.896 0 40 IJAB COc1cc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1OC(C)C 225585385 CGKUCVJCUZHWGE-UHFFFAOYSA-N 448.966 4.803 0 40 IJAB CCOc1cc(CNC(=S)Nc2ccc(Br)c(Cl)c2)ccc1OC 225770786 WFQSFBGOTADNSE-UHFFFAOYSA-N 429.767 4.996 0 40 IJAB NC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1 226341360 APQYSPZGTGIJDV-AATRIKPKSA-N 445.538 4.943 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCOC[C@@H](Cc4cccc5occc45)C3)CCOCC2)c1 257301490 RYQQOVSZTLYQCN-QFIPXVFZSA-N 447.575 4.816 0 40 IJAB COc1cc(CC(=O)N2CCC[C@]23CO[C@@H](c2ccc(F)cc2)[C@H](C(C)C)C3)ccc1O 257304656 SMOKGDKZQVVJBC-MZBJOSPHSA-N 441.543 4.877 0 40 IJAB O=C(COc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 257308869 TYOHCLRCHYLVJC-KESTWPANSA-N 442.519 4.754 0 40 IJAB COc1ccc(/C=C(/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1 408923682 ZWENIKOJDIFPNQ-HKOYGPOVSA-N 439.515 4.672 0 40 IJAB CCCCC(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 643562103 CNNIHBDPJIGJNJ-QHCPKHFHSA-N 436.596 4.951 0 40 IJAB Cn1cc(NC(=O)c2cc(-c3cccs3)n(-c3ccccc3)n2)c(-c2ccccn2)n1 675581581 BOGAJJGLWIZWRE-UHFFFAOYSA-N 426.505 4.649 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)N2C(=O)CCSC2=N1 702237 KIEUIMPWDWIOAS-HXUWFJFHSA-N 426.925 4.734 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 846512 VTEWTLHAOXSWSU-FQEVSTJZSA-N 438.405 4.551 0 40 IJAB COc1cc(-c2nnc(SCc3ccc(Br)cc3)o2)cc(OC)c1OC 1102708 RXLXUQNMRNCDGU-UHFFFAOYSA-N 437.315 4.817 0 40 IJAB Cc1ccc2c(c1)cc(CN(CCc1ccccc1)C(=O)NC1CCCCC1)c1nnnn12 1377019 RNXVNALBYYAICA-UHFFFAOYSA-N 442.567 4.673 0 40 IJAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC 1413698 SMGQPVORWPUSAZ-VWLOTQADSA-N 448.544 4.730 0 40 IJAB O=S(=O)(Cc1ccccc1)c1nc2ccccc2n1CCOc1ccc(Cl)cc1 1440005 YKISOLIPEGCPEG-UHFFFAOYSA-N 426.925 4.743 0 40 IJAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1 2474748 MJVVBWQZFWJWOP-HNAYVOBHSA-N 444.413 4.833 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(OC)cc1)cn2Cc1ccc(OC)cc1 2691898 UFBOYLXANMWSEW-UHFFFAOYSA-N 443.499 4.697 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 3231448 MHOSIDVGXGTCBL-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB Cn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccc(Cl)cc1 3365586 CFHFJZMEGMOATK-UHFFFAOYSA-N 428.764 4.935 0 40 IJAB CC(C)c1ccc([C@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 4111610 AFJANWBPFDEJLC-HJJDGDTKSA-N 446.584 4.533 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6146968 WTELCUHQPWSJNK-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Br 6878360 KYARKZMKUBRZMC-UHFFFAOYSA-N 435.322 4.597 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1 8824483 MAWLZWZAXASGJJ-JOCHJYFZSA-N 433.577 4.539 0 40 IJAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 8983356 VLJQGKXDBRJEDB-UHFFFAOYSA-N 446.528 4.926 0 40 IJAB Nc1nc(N)c2sc3nc4c(c(-c5ccc(Br)cc5)c3c2n1)CCCC4 9307185 TZHLRUBVTSHYQY-UHFFFAOYSA-N 426.343 4.712 0 40 IJAB CC(C)(C)c1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1 9408912 XNARGZFWVCNTQI-KOSHJBKYSA-N 431.536 4.804 0 40 IJAB O=C(NCCc1nnc2ccc(SCc3cccc4ccccc34)nn12)c1ccccc1 9578409 BVKNHMLSEBBXQX-UHFFFAOYSA-N 439.544 4.542 0 40 IJAB C[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc[nH]4)n(-c4ccccc4)c(=O)c23)C1 9664925 YWIKGKJHKYLTQQ-AWEZNQCLSA-N 435.574 4.875 0 40 IJAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N3CCc4ccccc43)nc3ccccc3c2=O)cc1 9684198 QEJLGRBYOYLOIX-SFHVURJKSA-N 441.556 4.764 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(CSc2nnnn2-c2ccc(Cl)cc2)cs1 9684617 LLUMOQISQLQILT-UHFFFAOYSA-N 442.957 4.749 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(N)cc3)n2-c2ccccc2)cc1 10059448 RJWQZEZITGUILP-UHFFFAOYSA-N 445.548 4.646 0 40 IJAB CCCCCNC(=S)Nc1ccc2c(c1)nc(CSc1nc(C)cc(C)n1)n2C 12323997 QGQYCPILMBYOND-UHFFFAOYSA-N 428.631 4.749 0 40 IJAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4C)c3C)c(C)o2)cc1 12414684 NCFTVOLDSUDGSO-UHFFFAOYSA-N 431.496 4.558 0 40 IJAB O=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccccc1 12580833 BLKKQXOLGNBLJM-UHFFFAOYSA-N 442.515 4.673 0 40 IJAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NC(C)C)C[C@@H](c3ccc(C)cc3)N12 12602914 LXLSIZDSSYSQEL-IODBPXAYSA-N 431.580 4.819 0 40 IJAB biogenic,in-vitro CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN(C)CCOc1ccc(Cl)cc1 12635057 IALJQMKSLOBGIN-UHFFFAOYSA-N 438.977 4.651 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NC2CCCCCC2)cc1 12641937 XQYZBCNQPJORPB-RUZDIDTESA-N 447.579 4.992 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccc(Cl)cc2)o1 12870431 XSUHFBFXMSWCMG-LJQANCHMSA-N 444.944 4.540 0 40 IJAB COC(=O)C[C@@H](NC(=O)Cc1ccc2ccccc2c1)c1ccc(Br)cc1 12907424 ATIXIJUKWPNPPM-HXUWFJFHSA-N 426.310 4.565 0 40 IJAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H]4CCC[C@@H](C)[C@@H]4C)c23)C1 13097107 YHJSWKLUVTWZPI-ZMMAXQRCSA-N 428.646 4.885 0 40 IJAB Cc1nc(-c2cccc(NC(=O)[C@@H](C)NC(=O)Cc3cccc4ccccc34)c2)cs1 14200580 USQYYFFMBVZCPD-MRXNPFEDSA-N 429.545 4.958 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2sccc2-c2ccc(C)cc2)N2CCOCC2)cc1 14241742 NUDPCKMMIAPYIN-HSZRJFAPSA-N 436.577 4.535 0 40 IJAB O=C(CSc1ccc(Br)cc1)Nc1ccc(I)cc1 15019144 HTYAWAVZDMWMRR-UHFFFAOYSA-N 448.123 4.785 0 40 IJAB Cc1ccc(C2=N/C(=C/c3cc(Br)cc(Br)c3O)C(=O)O2)cc1 16292160 HDJOMHIDNVSYCO-VGOFMYFVSA-N 437.087 4.570 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(CC)cc2)cc1OCC 16753873 BLJLXCFEQUIGJA-HNNXBMFYSA-N 425.485 4.502 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1 17098454 BDSXDTWGYGBFIL-UHFFFAOYSA-N 433.512 4.557 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccco1)c1cccc(Br)c1 17149844 GQQMJJFIXHSDQR-UHFFFAOYSA-N 425.282 4.887 0 40 IJAB O=C(N[C@H](c1nccs1)[C@@H]1CCCN(Cc2cccc(OC3CCCC3)c2)C1)C1CC1 19330878 YXLJGEURENODKU-OFNKIYASSA-N 439.625 4.944 0 40 IJAB CCc1n[nH]c(C(=O)N2CCC[C@@H](c3nc(Nc4ccccc4)n4ccsc34)C2)c1C 19520933 NVOVRYZLMMENRR-MRXNPFEDSA-N 434.569 4.753 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2[C@H](c3ccccc3)C[C@@]3(C)[C@@H]2CCCCCN3C(C)=O)cc1 19713509 JPPOIGUSQQEWTE-KLJDGLGGSA-N 447.579 4.782 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccc4ncccc4c3)C2)ncc1C(=O)Nc1ccccc1 19765146 KRXZBRDFZXJETJ-QFIPXVFZSA-N 437.547 4.965 0 40 IJAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCc1cccc(Br)c1 19929435 BXLFRSBEMRIBPY-UHFFFAOYSA-N 448.386 4.961 0 40 IJAB COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1OC 20258884 UFPBOYUUQCMZDU-NRFANRHFSA-N 449.894 4.927 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 20451609 RWUUCXBIWWQVAN-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB Cc1nn(C)c2ncc(C(=O)NC[C@@H](c3ccccc3Cl)c3c[nH]c4ccccc34)cc12 23746351 HWCAVBJNYQSCAH-FQEVSTJZSA-N 443.938 4.973 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C 23982364 HFEBTNVBLDCDSJ-UHFFFAOYSA-N 434.500 4.585 0 40 IJAB Cc1sc2nc(SCC(=O)N[C@H](C)c3ccco3)[nH]c(=O)c2c1-c1ccccc1 32745429 HNHWARLAMJKMSC-GFCCVEGCSA-N 425.535 4.523 0 40 IJAB COc1ccccc1[C@H](C)N(C)C(=O)c1cnn(-c2ccc(Br)cc2)c1C 32796626 AEOGSUXOJGDGJV-AWEZNQCLSA-N 428.330 4.785 0 40 IJAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1 33523932 YQSIEVACZHRJKQ-QNGOZBTKSA-N 430.529 4.879 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)c1 35302926 PWEMQUHNGGOHQF-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)c1 40140151 IJRCRIDGMUCCDH-UHFFFAOYSA-N 429.270 4.832 0 40 IJAB COc1ccc(/C=C/c2ccnc3nc(N4c5ccccc5C[C@H]4C)[nH]c(=O)c23)c(OC)c1 40388445 QRKSTKBOADFMGP-ROJDOSBLSA-N 440.503 4.588 0 40 IJAB O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc2nsnc2c1 59294364 BGHRUZWQMHOLJK-UHFFFAOYSA-N 449.195 4.567 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](N[C@H](Cn1cccn1)c1ccccc1)c1ccccc1 72294895 YYJLYNIWPJREAU-AOYPEHQESA-N 440.547 4.911 0 40 IJAB Cc1[nH]c2cccc(C(=O)N3CCC(c4ccc(C(=O)N5CCCCC5)cn4)CC3)c2c1C 72374413 BWAOHCWGGOZPLJ-UHFFFAOYSA-N 444.579 4.826 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)[C@@H](C)n4ccnc4)C3)noc2n1 72390248 WOUSWVCNXIZIKG-KGLIPLIRSA-N 435.450 4.529 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1 216279551 BLMDGTSFQOUERU-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1cccc(-c2noc(CN(C)C(=O)CCCN3C(=O)c4cccc5cccc3c45)n2)c1 219474866 CHEKELONBQTTRG-UHFFFAOYSA-N 440.503 4.597 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 222676491 IJSPNXVIZXEAPI-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 223280650 HNGYKCOBYIOMGN-LJQANCHMSA-N 430.589 4.701 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223856349 WSMJEEJRUJNEGO-LJQANCHMSA-N 442.987 4.812 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(C)C 223998812 UAOSMYRODPGNOS-NRFANRHFSA-N 428.579 4.984 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 224032864 YFWJGXRZXNHKCT-HSZRJFAPSA-N 426.626 4.853 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224169597 SOHFROZZEMGBFT-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224663741 PSCFYCYUBHLEPP-IBGZPJMESA-N 442.987 4.812 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 225149152 RBKZNWDCALGLCO-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(C)c1 225231611 RVXSIYLYKUEWMM-GOSISDBHSA-N 445.401 4.634 0 40 IJAB CN(c1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1 225981015 KDSHZNOTCUAAPC-UHFFFAOYSA-N 449.359 5.000 0 40 IJAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NC2CCCCC2)n1 226008431 AXZUTXVHWIRVOF-MSOLQXFVSA-N 430.666 4.711 0 40 IJAB CC(C)(CC(=O)O)CC(=O)N1CCC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]21 257253047 JXJRETCXOROHOY-VRVBVOGLSA-N 449.975 4.839 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@@H]21 408674396 ZRFLCKAETLVTSE-WJFKRZNGSA-N 440.421 4.659 0 40 IJAB CCN(c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1)S(=O)(=O)c1ccc(SC)cc1 408701118 RTGYDCMYWYBROJ-SGXKBVARSA-N 444.622 4.542 0 40 IJAB Cc1ccc2nc(NC(=O)[C@H](COCc3ccccc3)NC(=O)OC(C)(C)C)sc2c1 408979089 LDXCEQOPFLBLFV-SFHVURJKSA-N 441.553 4.653 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O 409010614 COEYAZJYLIQUTA-RBYWHNRPSA-N 425.506 4.562 0 40 IJAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C)C1=O 409098434 LONYTUYURLNKGA-WQRHYEAKSA-N 430.913 4.722 0 40 IJAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 409328303 RRZHKHHIVLWLRF-UHFFFAOYSA-N 448.548 4.595 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2C)c1 409409887 RSSOBPFSZGCYGC-UHFFFAOYSA-N 434.627 4.674 0 40 IJAB O=C(c1cc(Cl)sc1Cl)N1CC[C@H](c2ccccc2Cl)S(=O)(=O)CC1 575615907 GZVUVYREDXYYTG-CYBMUJFWSA-N 438.785 4.710 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCC[C@H](c4nc(-c5ccc(Cl)cc5)no4)C3)n[nH]2)o1 588114308 OFFJWEKBJYKEIR-HNNXBMFYSA-N 437.887 4.701 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1[C@H]2CC[C@H]1CC(n1cc(C(C)(C)C)nn1)C2 1775974377 ZZZFZBCCOGVAEM-IRXDYDNUSA-N 430.980 4.781 0 40 IJAB CC(C)C(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3F)cc2)s1 624938 ATWZMUAVVYARID-UHFFFAOYSA-N 430.530 4.816 0 40 IJAB O=C(c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)N1CCCCC1 798578 WKYFROXCBSDDIV-UHFFFAOYSA-N 434.561 4.708 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2cccc(C)c2)cc1 1224399 SXNSOTFXKMHRAG-UHFFFAOYSA-N 442.544 4.981 0 40 IJAB O=C(c1ccc(Br)cc1)c1cc(-c2ccccn2)c(N2CCOCC2)s1 1399998 DQEPTXTZVPTXIX-UHFFFAOYSA-N 429.339 4.640 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Br)cc2)CC1 1403800 HFIMBJKHXYDFCC-UHFFFAOYSA-N 440.790 4.862 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3c(F)cc(F)cc3c2=O)cc1 2687707 MMBSGXYHLVTCCU-UHFFFAOYSA-N 449.453 4.966 0 40 IJAB CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(Cc3ccccc3Cl)c2C)n1 3335815 LMZKQERHSPABQH-UHFFFAOYSA-N 429.973 4.817 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)COC(=O)/C(=C/c1cccs1)c1cccs1 3363813 AMXDEIRKERKOSK-GHRIWEEISA-N 441.530 4.709 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643868 NFNNPHFEMLLELE-IBGZPJMESA-N 447.516 4.916 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1 4400438 IXZNOXYOOPANQN-UHFFFAOYSA-N 446.532 4.828 0 40 IJAB COc1ccc(-n2c(COc3cccc4ccccc34)nnc2S[C@H](C)C(=O)O)cc1 6177452 HAYWXRVSUJCEJL-OAHLLOKOSA-N 435.505 4.573 0 40 IJAB C[C@@H](O)c1cccc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1 8444428 JFAOHFRJMNEERR-UPRAQXHNSA-N 430.430 4.849 0 40 IJAB COc1ccc(Cl)c2c1[nH]c1nc(SCC(=O)Nc3ccc(C)c(C)c3)nnc12 8446230 URWPKHPECGVEHE-UHFFFAOYSA-N 427.917 4.516 0 40 IJAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3cc(C)c(OCC)c(C)c3)ccc21 8840789 JOPWUIUKDIEWSG-UHFFFAOYSA-N 430.570 4.582 0 40 IJAB O=C(CSc1nc2cc(Br)cnc2[nH]1)Nc1cc(Cl)ccc1Cl 8972435 BTTIQDHOWUKEGS-UHFFFAOYSA-N 432.130 4.758 0 40 IJAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 9063592 LQVRRCJNENJMLV-UHFFFAOYSA-N 445.538 4.606 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN(C)Cc1ccco1 9125522 BQVBDNQUGHVVIS-UHFFFAOYSA-N 441.915 4.573 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2Cc2ccccc2)ccc1C 9315455 JCHUQXKHKBVQCX-UHFFFAOYSA-N 436.577 4.869 0 40 IJAB Cc1ccc(OCC(=O)Nc2c(C(=O)c3ccc4c(c3)OCO4)oc3ccccc23)cc1 9328402 VCEIJTONYBKGOG-UHFFFAOYSA-N 429.428 4.718 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccccc1SCC(=O)NCC1CCCCC1 9492036 SAVQWHMPXBLCQZ-SFHVURJKSA-N 440.609 4.975 0 40 IJAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9639021 QVDDNGAMUFLCSR-UHFFFAOYSA-N 448.926 4.962 0 40 IJAB O=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2SC[C@H]1c1ccccc1 9645200 LJQDPYOXAAGFAP-FQEVSTJZSA-N 445.573 4.635 0 40 IJAB Brc1cccc(CNc2n[nH]c(NCc3cccc(Br)c3)n2)c1 9847123 QRINLTNILPBFES-UHFFFAOYSA-N 437.139 4.554 0 40 IJAB O=c1c(Cl)c(N2CCC[C@@H]2c2cccs2)cnn1-c1ccc(C(F)(F)F)cn1 9847420 BNXDKFTUQGGCNG-GFCCVEGCSA-N 426.851 4.703 0 40 IJAB O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(Cl)cc1Cl 10186627 PHCXLLGSNXANAT-UHFFFAOYSA-N 429.307 4.539 0 40 IJAB CCCn1c(=O)c2ccccc2n2c(SCc3nc(-c4cccs4)oc3C)nnc12 10394096 TWYYSRRVXOYYOM-UHFFFAOYSA-N 437.550 4.771 0 40 IJAB CCOc1cccc2c1O[C@H](c1cccc(OC)c1OC)N1N=C(c3cccnc3)C[C@H]21 12196126 LQPPVHGLKZMDHE-CJFMBICVSA-N 431.492 4.740 0 40 IJAB Brc1ccc(-c2nc(SCc3nnnn3C3CC3)c3ccccc3n2)cc1 12737255 PNIOQDLFRKHGCB-UHFFFAOYSA-N 439.342 4.673 0 40 IJAB CCCNC(=O)[C@H](C)Sc1nc2scc(-c3cccs3)c2c(=O)n1CC(C)C 13021984 FCAQFCQTVRFMQV-ZDUSSCGKSA-N 435.640 4.849 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1 13098759 VLENHYYOZVQDLQ-UHFFFAOYSA-N 446.551 4.849 0 40 IJAB COc1ccc(Nc2nc(C)c3nnn(-c4ccc(OC)c(Cl)c4)c3n2)cc1Cl 13532908 GCVRZTSDDOHKLU-UHFFFAOYSA-N 431.283 4.587 0 40 IJAB C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 13685356 BKGMVHQYSCKWCW-SFHVURJKSA-N 425.488 4.571 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(CC)cc3)n2C)cc1 13871332 QSNWSGYOXWQXOA-MRXNPFEDSA-N 440.569 4.647 0 40 IJAB O=C(NC1CCC(O)CC1)c1cc(-c2cccc(Br)c2)nc2ccccc12 14138802 LOFLFDZIJSSDDW-UHFFFAOYSA-N 425.326 4.698 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 15411690 KXZTZRBQONZVHL-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)c1 16750412 QTYFTDVTORTBDS-CVDCTZTESA-N 433.504 4.696 0 40 IJAB CC(C)OCCCNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1 17113531 OIIKHWURAZQRKB-UHFFFAOYSA-N 446.511 4.515 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc(OCC)c1OCC 17247975 UYFKAXSGVBQGAS-UHFFFAOYSA-N 427.526 4.962 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3C)o2)c(OC)c1 18596876 LSFWZUOXGMRYQL-LBPRGKRZSA-N 433.917 4.835 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C[C@@H](C)c2ccccc2)C1 19456097 ZUUYYBLBKRDYCG-DFHRPNOPSA-N 427.592 4.923 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2ccc(OC)cc2OC)n1 19525585 VZCQKRJDFWKPCG-JOCHJYFZSA-N 446.551 4.876 0 40 IJAB COc1cccc(CNC(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c1 20274294 VXGDKIFUWJRTOC-NRFANRHFSA-N 448.910 4.987 0 40 IJAB COc1ccc(-c2csc(CN3CCN(C(=O)c4cc5ccccc5o4)CC3)n2)cc1 21687818 BPZFXGKSVNTUDX-UHFFFAOYSA-N 433.533 4.523 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 22616670 BBHWZSPFJFJQSM-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCOc1cc(CNCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1 23471889 XSLPWHMLXGRPTE-UHFFFAOYSA-N 441.797 4.731 0 40 IJAB CCN1CCN(c2ccccc2NC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)CC1 27060950 COVDZWIWJHQAIX-UHFFFAOYSA-N 435.597 4.580 0 40 IJAB O=S(=O)(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1cc(Cl)ccc1Cl 31721791 QYDAMFOQMWQGPZ-UHFFFAOYSA-N 434.366 4.511 0 40 IJAB O=C(CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)NCc1ccc(Cl)cc1 33325977 XQNUDYWMFKJXEH-SFHVURJKSA-N 427.957 4.710 0 40 IJAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 33490154 VNCZMZWOTGJSPR-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB COC(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1 34320246 USKYBFXFAZSNFB-UHFFFAOYSA-N 449.936 4.979 0 40 IJAB COc1cc(/C=C/C(=O)O)c(Br)cc1OCc1ccc(Br)cc1 35124917 RWXVPDQFIYAASU-QPJJXVBHSA-N 442.103 4.897 0 40 IJAB COc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1 35429632 ISAZFDJAAOGGNQ-UHFFFAOYSA-N 436.493 4.541 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2c(C)cccc2C)n1C 38535119 MUAZPVSBPRJHIV-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB CCc1ccccc1N1C(=O)/C(=C/c2cc(OC)c(OC(F)F)c(OC)c2)N=C1S 39976014 BZHXNIJTWZFXDW-ZROIWOOFSA-N 434.464 4.541 0 40 IJAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 40141774 NFJYRDQCGIVLPI-MRXNPFEDSA-N 429.488 4.772 0 40 IJAB C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 43757751 XBSQTYHEGZTYJE-NYRFPOIJSA-N 433.633 4.623 0 40 IJAB Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(F)cc34)CC2)c1 67288152 XJWZNMQIFTUZRW-UHFFFAOYSA-N 446.570 4.943 0 40 IJAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2cccc(C)n2)c(OC)c1 67295636 WOPPQADVWZOGOS-RFBIWTDZSA-N 445.475 4.647 0 40 IJAB O=S(=O)(c1cncc(Br)c1S)N(Cc1ccccc1)Cc1ccccc1 72210950 IGZCSNFBAFHKCY-UHFFFAOYSA-N 449.395 4.524 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(-n3cncn3)cc2)[C@@H]2CCCC[C@H]2C)cc1OC 95459184 ZJQAMIFXIWDTCQ-XMSQKQJNSA-N 434.540 4.506 0 40 IJAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(C)cc3)C2)c(OC)c1 95945248 WAIDPORTWCVFLU-QHCPKHFHSA-N 436.533 4.552 0 40 IJAB COCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(OC)ccc21 100873164 OGKZWVCAUBDIOT-QPLCGJKRSA-N 432.545 4.617 0 40 IJAB O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 103100282 YXSWDKBKANUSDC-FLTJSSMESA-N 440.927 4.980 0 40 IJAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Cl)ccc2Cl)CC1 107586308 MQZFKXXPWCNKGN-UHFFFAOYSA-N 440.758 4.958 0 40 IJAB O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCS[C@H](c2ccccc2Cl)CC1 206997457 XDDBJJZNNJQCSR-INIZCTEOSA-N 445.940 4.657 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)c(C)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699484 PZZIAKAIFUDZLN-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220700617 OPXIEVZNSLKLNL-QGZVFWFLSA-N 445.368 4.575 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccccc1Cl 223189181 VEEMZIBMDKGFHU-UHFFFAOYSA-N 444.940 4.533 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)c2)cc1 223192085 LLLYGRKMSOFPJM-GOSISDBHSA-N 434.561 4.776 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(OC)cc1 223781276 PJENJOZATDAKCJ-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB CC(C)Oc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224178436 NDBKGPYJJXBRQS-UHFFFAOYSA-N 442.512 4.690 0 40 IJAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224408781 PKGKMIXHOBYPDP-XZOQPEGZSA-N 430.508 4.894 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224975926 POCPIVUIZUNHDK-ZWKOTPCHSA-N 433.017 4.905 0 40 IJAB Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)c(I)c1 225011784 SBEQYVACIBTPFH-UHFFFAOYSA-N 431.726 4.775 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Br)cc2F)c(I)c1 225020452 OGOREDMMQGCIMV-UHFFFAOYSA-N 434.046 4.754 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 225191663 KYGJUERLLIHABR-LJQANCHMSA-N 442.575 4.836 0 40 IJAB CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc5c(cc4OC)OCCCO5)OCC[C@@]31C2 257213965 CJWOMVJSNGEVTO-YFVWANBLSA-N 443.584 4.655 0 40 IJAB O=C(N1CCOC[C@H](Cc2ccc3ccncc3c2)C1)C1(c2ccccc2F)CCCC1 257234279 GSVZVAMYFOJAEZ-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1 260916285 IHRHWRQBYXXKOY-HUVFLSCGSA-N 432.593 4.802 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260932868 NFJDCHFCLOPNHX-DVECYGJZSA-N 442.625 4.604 0 40 IJAB COCCn1c(C(C)C)nc2c1C1(CCN(C(=O)CC(C)C)CC1)Oc1ccccc1-2 306129813 INPLUUQSVJGHQQ-UHFFFAOYSA-N 425.573 4.576 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408686891 SQHGWLDPANTEIK-UAOJZALGSA-N 445.346 4.972 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409328941 AUSOQECUJODCLK-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB Cc1csc([C@@H]2CN(C(=O)c3cc(C(C)C)nc4c3c(C)nn4C(C)(C)C)CCO2)n1 514166235 ARRFUVHKVDDZKM-SFHVURJKSA-N 441.601 4.597 0 40 IJAB Fc1ccc(O[C@@H]2COC3(CCN(Cc4cccc(Oc5ncccn5)c4)CC3)C2)cc1 618016780 AQSHGANOCHBWLU-QHCPKHFHSA-N 435.499 4.611 0 40 IJAB Cc1[nH]nc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1C 672622430 IIDXOKBETGQBGA-UHFFFAOYSA-N 426.317 4.553 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1Cl 648670 RJBLEVMBSBSFOQ-UHFFFAOYSA-N 433.986 4.566 0 40 IJAB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21 990073 AXOKOZCVNRSQNA-NDEPHWFRSA-N 425.528 4.881 0 40 IJAB COc1cccc([C@H]2C3=C(NCCN=C3c3ccc(Cl)cc3)C(=O)N2c2ccccc2)c1 1409519 DJUIJYZSDOGVAN-VWLOTQADSA-N 443.934 4.783 0 40 IJAB Cc1cc(C)n(Cc2ccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)o2)n1 2730860 KKOXSTVBSSGGPW-UHFFFAOYSA-N 431.525 4.648 0 40 IJAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc(Br)ccc2Cl)C1 3226819 LWFYSWSZUZTMNJ-BFUOFWGJSA-N 428.754 4.687 0 40 IJAB CCCCC1CCC(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)CC1 4671409 GYTNKASOSQDWHR-XTXLOEGASA-N 426.022 4.852 0 40 IJAB CCCN(CC(=O)N(c1ccccc1)C(C)C)S(=O)(=O)c1c(C)c(C)cc(C)c1C 6587185 DEKVEWMEWICJRT-UHFFFAOYSA-N 430.614 4.763 0 40 IJAB CCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1 8763566 YTZQJBFGISVDSW-UHFFFAOYSA-N 427.503 4.530 0 40 IJAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc12 8764272 IBOJREPISZJSCT-HNNXBMFYSA-N 428.488 4.927 0 40 IJAB biogenic O=C(COc1ncnc2ccccc12)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9138688 PIMUZDPXAAHQLU-FQEVSTJZSA-N 432.867 4.633 0 40 IJAB CC(C)(C)C(=O)Nc1nnc(COc2ccc(Br)cc2Br)s1 9168303 YHIQXFSMIRZXIF-UHFFFAOYSA-N 449.168 4.627 0 40 IJAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1 9222408 TYQSDEPRIMSFLI-UHFFFAOYSA-N 440.315 4.897 0 40 IJAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1ccc(C(=O)OC)o1 9244459 DCKXMGBZRRDHHF-UHFFFAOYSA-N 446.579 4.872 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1CCc2sccc2[C@@H]1c1cccs1 9377463 KHPKDXFILAWCEF-OAQYLSRUSA-N 429.588 4.847 0 40 IJAB Cc1ccc(-n2c(S[C@H](C(=O)N(C)C)c3ccccc3)nnc2-c2cccnc2)c(C)c1 9647769 UPCHEVMEPVVAEW-QFIPXVFZSA-N 443.576 4.868 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCCc1ccccc1 9667322 KNRVACOFAWUZLC-SIBVEZHUSA-N 437.543 4.769 0 40 IJAB Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccc(F)cc3)cn12 9693196 MYXRJXIDZZIQOF-UHFFFAOYSA-N 438.503 4.612 0 40 IJAB CCOc1ccccc1NC(=O)CSc1ccc2nc(-c3ccc(OC)cc3)cn2n1 9712867 BVKDFTGGQFIJPC-UHFFFAOYSA-N 434.521 4.534 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(oc3ccccc32)c1=O 9751670 ZSXNMIIEZQHCAO-UHFFFAOYSA-N 429.448 4.562 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 9871339 NLLVGJGSVSRMTA-HNNXBMFYSA-N 439.610 4.598 0 40 IJAB CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc(C)cc3)c2=O)CCCC4)cc1 9937801 CSVIMWYUUNUTAE-UHFFFAOYSA-N 446.572 4.848 0 40 IJAB Cc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5cccc(Cl)c5)CC4)nc3C2)cc1 10076169 JSDNHFANFXSXJN-FQEVSTJZSA-N 446.982 4.986 0 40 IJAB COc1ccc(OC)c2c1CN(c1ncnc3sc(-c4ccccc4)c(C)c13)C[C@H]2O 10215905 XDKIOQUYLBCCMG-QGZVFWFLSA-N 433.533 4.738 0 40 IJAB CCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 12536204 RXRQIYSEWGHCAD-UHFFFAOYSA-N 438.549 4.548 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)sc(C)c1C 12624975 SLBNGRPTXKDEIC-UHFFFAOYSA-N 447.607 4.766 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc(C(C)(C)C)cc1 12876467 HKAPUZHAHFDHSN-HNNXBMFYSA-N 431.964 4.544 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)c3cccs3)CC2)c1 13163615 CQNOBVWJODXNGO-HSZRJFAPSA-N 433.577 4.503 0 40 IJAB C/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)O 13579373 MBAZKWHZBJESMH-FLIBITNWSA-N 439.320 4.694 0 40 IJAB CCCCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2ccccc2c1=O 14093132 FZSZDGROEHVULX-JKSUJKDBSA-N 427.545 4.694 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2C)cc1 14153831 KIVFDJFAJWHUQV-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB CCc1ccc(-c2nc(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)cs2)cc1 15639171 ZFLXDUMAMHGVTJ-GOSISDBHSA-N 435.549 4.534 0 40 IJAB COc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1N1C(=O)c2ccccc2C1=O 17096841 VYXHGYAOLPHFRV-UHFFFAOYSA-N 430.460 4.535 0 40 IJAB COc1ccc(C(=O)N2CCC(c3nc4ccc(F)cn4c3NC(C)(C)C)CC2)s1 19083113 LWYCCIMJJOWYNQ-UHFFFAOYSA-N 430.549 4.774 0 40 IJAB Cc1ccn(CCC(=O)N2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)n1 19238056 GWECCVCOQUNTCN-OAHLLOKOSA-N 449.477 4.666 0 40 IJAB O=C(N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1)C1(c2ccccc2)CCCC1 19369734 ZQLDKLPZMCSSAL-HXUWFJFHSA-N 447.604 4.722 0 40 IJAB CNc1cc([C@H]2CCCN(C(=O)c3oc4c(F)cccc4c3C)C2)nc(-c2ccncc2)n1 19565792 LCLHEVUCDOFNJI-KRWDZBQOSA-N 445.498 4.794 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CC2CCCCC2)C1 19579914 LNIDXKGHUCBPFA-MHZLTWQESA-N 433.596 4.568 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H](O)CN1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 19581644 PSRCSYBFNIBMGX-SFTDATJTSA-N 426.944 4.514 0 40 IJAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(-c2ccc(CO)o2)cc1 20144818 NAQPQDHYDAKFQK-UHFFFAOYSA-N 430.298 4.998 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1 20634790 FDKPADBGDQUHCV-SFHVURJKSA-N 446.425 4.534 0 40 IJAB O=C(c1ccc(OCCSc2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 22528575 HXCZDEHQFGIMRU-UHFFFAOYSA-N 436.552 4.959 0 40 IJAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccsc1 23133078 WNOHCUFMTIXYSY-QGZVFWFLSA-N 433.986 4.748 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(O)n2)c1C 24747116 SROSKYRIRKOBHY-UHFFFAOYSA-N 441.365 4.960 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)N[C@@H]1CCCc2ccccc21 27936552 AMCAPUZDMORIIU-BXUZGUMPSA-N 430.268 4.728 0 40 IJAB CCCOc1ccc(-c2nsc(NC(=O)COc3cc(C)cc(C)c3)n2)cc1OC 28287284 HYNSVUMYEUXHBV-UHFFFAOYSA-N 427.526 4.637 0 40 IJAB Cc1c(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)cnn1-c1cccc(C(F)(F)F)c1 31270576 GVTRHDPDCBNIGJ-JOCHJYFZSA-N 443.469 4.785 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)cc1OC 32114867 IYQBAJGINWZQBJ-UHFFFAOYSA-N 433.961 4.913 0 40 IJAB Cc1nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c2c(C)c(C)sc2n1 32830024 UKTKFPFHYNVJFM-UHFFFAOYSA-N 434.487 4.598 0 40 IJAB Fc1ccccc1N1CCN(c2ncccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1 33004413 YMQJUACZROPUPN-UHFFFAOYSA-N 435.890 4.918 0 40 IJAB COc1ccc(-c2noc3nc(C)cc(C(=O)Nc4cnn(Cc5ccccc5)c4)c23)cc1 36619276 PRPCSCHYPORZTC-UHFFFAOYSA-N 439.475 4.704 0 40 IJAB COc1ccc(CCCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 44907063 ADKTZGYEGWMQBB-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccco1 60510580 DTRNMIOUZXGRCO-UHFFFAOYSA-N 435.347 4.668 0 40 IJAB Cc1ccccc1N1CCN(C(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)CC1 71326454 VHTQNRXJMOUOCN-UHFFFAOYSA-N 427.961 4.514 0 40 IJAB COc1ccc(C2(CNC(=O)c3cccc4c5c([nH]c34)CC[C@@H](C)C5)CCOCC2)cc1 71823551 DCORJGPZEWGTRR-GOSISDBHSA-N 432.564 4.780 0 40 IJAB O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CC[C@H](OCCN2CCCCC2)C1 79105987 PGYUDBRIYGPPBJ-DEOSSOPVSA-N 448.563 4.729 0 40 IJAB Cc1oc(C)c(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c1Br 84008202 OIJKBZIMMUGEBY-UHFFFAOYSA-N 434.117 4.676 0 40 IJAB COC(=O)c1ccc([C@H](CC(=O)NCc2ccccc2)c2c[nH]c3cccc(OC)c23)cc1 85880054 NCRPHUOJDGUYES-NRFANRHFSA-N 442.515 4.802 0 40 IJAB biogenic Cc1ccc2nc(NC(=O)CN3CCC(c4nnc(-c5ccsc5)o4)CC3)sc2c1 96024422 PEPICHULAPJJKX-UHFFFAOYSA-N 439.566 4.534 0 40 IJAB O=C(Cc1ccsc1)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 100219419 ZTJAPEHTHYPVRM-UWUNEBHHSA-N 432.549 4.979 0 40 IJAB COc1ccc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccc3ccccc3c2)cc1 102898567 FSCPIIFZKWTHSB-CUBQBAPOSA-N 448.478 4.929 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3ccccc3OC)c3ccccc3C2=O)cc1 103005143 XTBKYIFBMNJXCC-LTGZKZEYSA-N 442.471 4.512 0 40 IJAB Cn1c(=O)c(C2=Nc3ccccc3N[C@H](c3ccc4c(c3)OCO4)C2)c(O)c2ccccc21 104827592 QHWIBGUVIPHIIT-IBGZPJMESA-N 439.471 4.651 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1 165567970 IJECXCDAEYHBAX-UHFFFAOYSA-N 434.989 4.683 0 40 IJAB Cc1cc(OCC(=O)NCCSCc2ccc(Cl)cc2)ccc1Br 218821761 VPBNISBOIDHMPC-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1C 219312110 UVDAQYFTAGSQGM-HNNXBMFYSA-N 444.329 4.542 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl 223270788 RRSVKVZDPSNOJC-KRWDZBQOSA-N 443.758 4.579 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 223587047 NMWJYBNJMMVFQF-QFIPXVFZSA-N 442.625 4.651 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223977530 AVUOONBYPSCEHZ-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB COc1cccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 224050061 SWUHGJLPBPRESD-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2C)cc1 224311381 HTHPXICBPFMDGU-XMMPIXPASA-N 448.588 4.936 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 224667594 ABIGAEKEGLSDPH-SFHVURJKSA-N 428.960 4.585 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 224844908 XVCIIYHBQYNQAM-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225494038 BHXJLVBVLXDEKH-NZQKXSOJSA-N 426.626 4.950 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl 225568954 BGADOOVTASLYQS-VWLOTQADSA-N 448.994 4.967 0 40 IJAB O=C(COc1ccccc1F)N1CCC[C@H](c2ccc(Cc3c(F)cccc3F)cn2)C1 257227388 FPBAKPIZKABXSW-SFHVURJKSA-N 440.465 4.875 0 40 IJAB COCCC(=O)N1Cc2ccccc2OC2(CCC(N(C)CC3CCCCC3)CC2)C1 257254738 KELPUCWKVOIEIO-UHFFFAOYSA-N 428.617 4.638 0 40 IJAB COc1ccc(-c2cccc([C@@H]3CN(C(=O)c4cccc5cccnc45)CCO3)n2)cc1 257309291 UAIPIGZFIWQHMV-DEOSSOPVSA-N 425.488 4.519 0 40 IJAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4cncc(-c5cncnc5)c4)C3)n2)c1 257337968 YVGKVWMHTZRYRB-NRFANRHFSA-N 435.531 4.929 0 40 IJAB CC(C)Oc1ccc(CN2C[C@H](c3nccs3)[C@]3(CCN(C4CCCC4)C3=O)C2)cc1 306123263 AITSJWHTYYFMJR-RDGATRHJSA-N 439.625 4.691 0 40 IJAB CCc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)C(=O)O)o1 408632597 RRBSCNJEHULIAN-DHDCSXOGSA-N 434.857 4.550 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1 408680214 PVZWSGIVUXXPPN-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)c1 409363532 UGQXDORKPBCHBV-UHFFFAOYSA-N 430.574 4.735 0 40 IJAB O=C(COc1ccc(Cl)cc1)NC1CCC(N[C@H]2C[C@H](c3cc(F)cc(F)c3)C2)CC1 513443037 KXOFKKKSDMTELF-FGKSUXNESA-N 448.941 4.960 0 40 IJAB CCCn1nccc1C(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2CCC(C)C 643567704 RFAKAUUTLHOJSN-PKTZIBPZSA-N 437.632 4.630 0 40 IJAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1 646603 OGCRNKFPSWNCQW-UHFFFAOYSA-N 427.448 4.772 0 40 IJAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)c1ccccc1 666096 AQMPGXYZXMZQRP-VQTJNVASSA-N 436.577 4.536 0 40 IJAB CC(C)OC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845229 NKQRZVKSMBWDLH-UHFFFAOYSA-N 428.208 4.743 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1 874658 NZFQIWYSOBXCRY-NRFANRHFSA-N 439.556 4.608 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cc1cccs1 1333769 BATGAQDSWSRGTI-JOCHJYFZSA-N 439.606 4.576 0 40 IJAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 2095802 LAFBUGNZZLMBFB-JYFHCDHNSA-N 429.564 4.776 0 40 IJAB biogenic CC(C)(C)OC(=O)c1c(N)n(CCc2c[nH]c3ccccc23)c2nc3ccccc3nc12 2256628 NHSXFPBRQDJNEU-UHFFFAOYSA-N 427.508 4.846 0 40 IJAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)O[C@@H](C)CC)c3nc4ccccc4nc32)cc1 2414247 FJPOCIPPVXDXBS-HNNXBMFYSA-N 446.507 4.678 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(=O)C(C)C)nc3N2)cc1 2423277 OFLRGKAEBZKDBM-RTBURBONSA-N 425.920 4.681 0 40 IJAB Cc1cc(C)n2c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nnc2n1 3224252 GXPMGCCCMQTAKB-UHFFFAOYSA-N 449.380 4.510 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3CCCc4ccccc43)cc12 3235616 CJBNFYPDZFVVFG-UHFFFAOYSA-N 431.517 4.532 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC)cc3OC)sc2C)cc1 3354896 DTTFFHJKIXIWGY-UHFFFAOYSA-N 426.490 4.789 0 40 IJAB CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)CC(C)C 4097911 KPLBOWKEQXYXSD-PKTZIBPZSA-N 430.497 4.552 0 40 IJAB biogenic,in-vitro O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc(F)c1 4119697 JCEUDQMAVJVVIF-UHFFFAOYSA-N 425.451 4.962 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F 8762322 ANLPFJCETUGQBK-UHFFFAOYSA-N 428.197 4.810 0 40 IJAB O=C(/C=C/c1ccco1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 8832589 WIWAYBMBJKUCLL-SOFGYWHQSA-N 441.940 4.609 0 40 IJAB O=C1Nc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)c3cccc1c23 8833983 YYKDYTYCVLMYNT-UHFFFAOYSA-N 442.540 4.839 0 40 IJAB O=C(CCCOC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)c1cccs1 8938041 GYYGEAPAIXWBDA-UHFFFAOYSA-N 436.485 4.570 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)NC2CCCCC2)ccc1Cl 9282872 NTWOGBUVTZGRBP-UHFFFAOYSA-N 437.949 4.604 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1NC(=O)c1cccc(Cl)c1 9288459 AYIVBKZDLRCSIP-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB Cc1c(CCC(=O)NC[C@H]2CCCO2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9348077 PEEYTHZMWYYIOR-GOSISDBHSA-N 449.478 4.882 0 40 IJAB OCCn1c(CN2CCC(c3nc4ccccc4s3)CC2)nc2ccc(Cl)cc21 9466428 JNVMAQVHMYJVND-UHFFFAOYSA-N 426.973 4.671 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(O)cc2)cc1 9679599 CQHBLFAUPOWKIU-JOCHJYFZSA-N 445.500 4.770 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(NC(=O)c2ccco2)cc1 9724054 HRDLGIUOCAZYQJ-UHFFFAOYSA-N 433.445 4.636 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)c(C)c1 9738494 GOVQLJLQHRAPLD-UHFFFAOYSA-N 437.565 4.648 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@H]2CCOc3ccccc32)cc1 9744123 PSDYQZKAGLCHTO-DEOSSOPVSA-N 439.515 4.861 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)o1 9789078 ZOHAEXQNMDDCSN-IBGZPJMESA-N 433.489 4.897 0 40 IJAB Cc1cc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c(C)s1 9798537 DELIYXHWMKRIOA-UHFFFAOYSA-N 426.611 4.907 0 40 IJAB O=C([C@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)c2ccccc2O1)N1CCCCC1 9949358 RNYGUHSEEACWHZ-RUZDIDTESA-N 440.543 4.625 0 40 IJAB CCOc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)cc1 10433573 HZHIWGATJCTCJF-UHFFFAOYSA-N 433.895 4.754 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NCC(=O)Nc2ccc(OC(F)F)cc2)cc1 12543581 UORWZCKLUGVYOS-UHFFFAOYSA-N 439.462 4.577 0 40 IJAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C(c1ccccc1)c1ccccc1 12688912 UZEMGUSLXZWTQV-UHFFFAOYSA-N 429.545 4.904 0 40 IJAB Cc1cccc(NC(=O)CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1C 12692628 CTPXOCDPZNCBGV-UHFFFAOYSA-N 444.560 4.645 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 13670603 ZTNMXVWBRPIIKS-KRWDZBQOSA-N 440.952 4.513 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4cccc(F)c4)c(C)c13)CCC(C)(C)O2 13689773 FDHQLLXCUQLOAP-UHFFFAOYSA-N 425.456 4.534 0 40 IJAB Cc1ccc(C(=O)[C@@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 13856043 YUGKDERICMXFTB-SKRFAOSISA-N 435.907 4.610 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(F)cc3)n2CC)cc1 13871521 NBDFPKWPKOJELF-OAHLLOKOSA-N 428.533 4.870 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3F)n2CC)cc1 13871527 CSMJDDIZXNLQNA-OAHLLOKOSA-N 428.533 4.870 0 40 IJAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)Nc1nccs1 15018899 YAHPATZGKCMIKB-UHFFFAOYSA-N 433.518 4.868 0 40 IJAB COc1ccccc1N1CCN(C(=O)CSCc2ccc(Cl)c(Cl)c2)CC1 15343389 UWRWJEISZANRTF-UHFFFAOYSA-N 425.381 4.584 0 40 IJAB Cc1cnc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccncc2)s1 15607412 SFAARVDBUMLTNY-UHFFFAOYSA-N 426.505 4.559 0 40 IJAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCC[C@H]1c1cccs1 16336241 CNVHQDKBJDWTID-HNNXBMFYSA-N 434.587 4.807 0 40 IJAB CCCn1cc(C(=O)N2CCC(c3noc4nc(CC)cc(C(F)(F)F)c34)CC2)c(C)n1 19526027 ALSBJXGWWWEIRV-UHFFFAOYSA-N 449.477 4.739 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2cccc(F)c2)C1 19529018 HGTJVQYLLGBZSF-RUZDIDTESA-N 436.552 4.765 0 40 IJAB CC(C)c1ccc(CN2CC[C@@H](c3c(C(=O)N4CCOCC4)sc4ncccc34)C2)cc1 19702157 DSRYVAIHGJFQFK-OAQYLSRUSA-N 449.620 4.882 0 40 IJAB CCN(C(=O)c1cnc(NC)nc1)[C@H]1CCO[C@@H](c2ccccc2-c2ccc(OC)cc2)C1 19711922 HFZFMORGLBNCQJ-GBXCKJPGSA-N 446.551 4.576 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)CC2CCCC2)nc2c1CCC(=O)N2CCc1ccccc1 19740746 DCRMLQVUDXTHGW-QHCPKHFHSA-N 446.595 4.551 0 40 IJAB COc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCCC3(CCCCC3)C2)cc1 20098411 AGABCGGCCUBXOQ-JOCHJYFZSA-N 437.613 4.927 0 40 IJAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc2ccccc12 21763290 WWWXZTKQTQTVHS-UHFFFAOYSA-N 442.437 4.896 0 40 IJAB COc1ccc(CNCc2ccc(OCC(=O)Nc3ccccc3Cl)c(OC)c2)cc1 22770981 PXMHDJUGZGFPJP-UHFFFAOYSA-N 440.927 4.665 0 40 IJAB Cc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)cc1 23119064 LCESUBUOCYDSOA-OAQYLSRUSA-N 437.492 4.774 0 40 IJAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 24525715 KXRYIILUFAQPOC-NRFANRHFSA-N 449.576 4.798 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(OC(C)C)c2)cc1C(=O)N1CCCCC1 26116688 CXAPCTJZLYUMRQ-UHFFFAOYSA-N 448.610 4.623 0 40 IJAB C[C@H](C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2[C@H]1c1cn(C)c2ccccc12 27561774 PVAMIUAGHCODQA-WINIVTDRSA-N 449.554 4.697 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnnn2-c2cccc(C)c2)c2ccccc2)c1 28611774 AWYPWUWVOAJBCN-QFIPXVFZSA-N 443.532 4.645 0 40 IJAB Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3cc(C)ccn3)no2)cc1 32906006 JSIVPRHXNRBXKL-UHFFFAOYSA-N 441.516 4.740 0 40 IJAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2cc(C)ccc2C)c1 33265074 YKIKOXITSPSCTP-UHFFFAOYSA-N 436.581 4.750 0 40 IJAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 38489439 XXVDOSBNZCUEIT-UHFFFAOYSA-N 443.526 4.573 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(-c2ccc(CNCCc3ccc(Cl)cc3)o2)cc1 40019949 HDEJLJHNIKVRSR-UHFFFAOYSA-N 432.973 4.619 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1ccc(F)cc1 57426101 BKNMGEWXHPCYHZ-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB Fc1ccc(N2CCN(Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)cc1 57427832 PGOHOHMASLGBPP-UHFFFAOYSA-N 444.510 4.777 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1F 57522930 VOXFEDGETCSWDR-UHFFFAOYSA-N 448.523 4.905 0 40 IJAB O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)CC1 84501934 MXHACFRSNRFZPG-IAGOWNOFSA-N 433.335 4.680 0 40 IJAB CC(C)(C)OC(=O)C1CCC(NC(=O)c2ccccc2NC(=O)c2ccsc2)CC1 95983023 ZPFCQFRLHNHYNM-UHFFFAOYSA-N 428.554 4.631 0 40 IJAB O=C(C[C@H]1CC2(CCN(C(=O)C3CCCC3)CC2)Oc2ccccc21)Nc1cccnc1 96079951 GURPNOIJHUQSAR-FQEVSTJZSA-N 433.552 4.528 0 40 IJAB CC(=O)Nc1ccc(NC(=O)N[C@@H]2CCN(C(C)C)[C@H]2c2ccc(Cl)c(F)c2)cc1 97046076 YVPCDJJNWZBXTP-RTWAWAEBSA-N 432.927 4.783 0 40 IJAB Cc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1Cl 101092424 XZVVTAAVYNYDOM-KAJWEHKCSA-N 448.350 4.982 0 40 IJAB C[C@@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)[C@@H]1C[C@H]2CC[C@H]1C2 101157593 OELLNEOIZQVBDK-OHFALNGGSA-N 428.458 4.970 0 40 IJAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCc1ncno1 104693166 VIFHPCKQURXCND-FXUDXRNXSA-N 429.521 4.669 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2Br)cc1 107694903 SREZZUWJPWGNIV-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1cc(OC2CCN(C(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(=O)o1 206972543 UBJWLRPCCNVRIB-UHFFFAOYSA-N 443.849 4.623 0 40 IJAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccc(F)cc2)CC1 222721542 CJPRQLQHUHRSGF-UHFFFAOYSA-N 430.936 4.848 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 223060513 UFKQYNYASFPCHJ-RBUKOAKNSA-N 430.976 4.831 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223477063 BUNMWFXIVFYTCO-VWLOTQADSA-N 434.511 4.631 0 40 IJAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)o2)cc1Cl 223633991 BMQDWNNYNZBQRQ-RTWAWAEBSA-N 427.957 4.658 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 224240108 DYUBZUCQPCSJQZ-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1 224360367 GMAYZNFBDIPDGG-UHFFFAOYSA-N 435.520 4.654 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224438243 PZWSDSDEVXCGBA-LJQANCHMSA-N 425.331 4.619 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)c1 224522672 MIIMZXQPQQYCTD-ZEQRLZLVSA-N 441.560 4.761 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2)cc1 224557676 SHXQKDCNLINOBK-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1F 225325099 LZMBOYSUEDQANJ-DEOSSOPVSA-N 440.559 4.633 0 40 IJAB Cc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225528302 APEAIMXYNBUINQ-LJQANCHMSA-N 430.976 4.749 0 40 IJAB Cc1cccc(C)c1C(=O)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 252507815 WUHBRRJDOMQNOO-UHFFFAOYSA-N 445.529 4.749 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C 260922542 HIIBWQZBJJINDC-MSOLQXFVSA-N 437.005 4.606 0 40 IJAB COc1cccc(CNC(=O)c2ccccc2NC(=O)c2cccc(Br)c2)c1 302764668 AJEZFJVHQQWYPP-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB COc1cc(C(=S)N2CCN(C)CC2)cc(Cl)c1OCc1ccc(Cl)cc1 408576697 QMCPUXOVBPDVBH-UHFFFAOYSA-N 425.381 4.504 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]21 408684739 NXEAIXKJIJGQEA-VOBQZIQPSA-N 443.330 4.748 0 40 IJAB O=C(NC1CCCCCCC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408701943 HPQUFTDIAUTRHF-UHFFFAOYSA-N 427.010 4.747 0 40 IJAB CCCNC(=O)c1c(-c2cnc3ccccc3c2C(=O)NCCC)cnc2ccccc12 408720228 JQEYBNKFIJYKQR-UHFFFAOYSA-N 426.520 4.730 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)cc1OC 408971580 JJYVXQYSPMSLBG-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccco1 409188501 CFLZAGRGNGKFOV-ATVHPVEESA-N 437.835 4.895 0 40 IJAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nc(-c4ccc5ccccc5n4)n[nH]3)c12 590408456 WYASBSVSPUZKMI-UHFFFAOYSA-N 447.458 4.784 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)c3ccc4c(c3)OCO4)ccc12 630256 ZXGTZCQHTFECGW-UHFFFAOYSA-N 442.467 4.991 0 40 IJAB biogenic CCOC(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C(=O)OCC)c1C 706301 OALUGZFGCVJUIW-UHFFFAOYSA-N 430.309 4.969 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 874821 ZNPYEWJGVXTJJB-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB Cc1cc(O)ccc1NC(=O)[C@H](C)Oc1ccc(Br)cc1Br 1017055 SGQAQKIIQXKUPE-JTQLQIEISA-N 429.108 4.632 0 40 IJAB Brc1ccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2cccnc2)cc1 1105469 BMSKSJWNYYVBDV-QGZVFWFLSA-N 431.359 4.753 0 40 IJAB COc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 1288283 CFYRBXWELCSVPY-UVMWJGKXSA-N 427.806 4.951 0 40 IJAB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 2372539 NMWPBVAOAYOZDC-HXUWFJFHSA-N 449.503 4.591 0 40 IJAB Cc1ccc(C)c(Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)c1 2692255 ZKKZMFCAIVAGHD-UHFFFAOYSA-N 439.483 4.778 0 40 IJAB CCOc1ccccc1[C@@H]1SC[C@H]2C(=O)N(c3ccc(Br)cc3)C(=S)N12 3330761 HCLAQHDYWHXUDQ-YJBOKZPZSA-N 449.395 4.596 0 40 IJAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 6177070 HJJLNGSRUPIKBB-GOSISDBHSA-N 445.494 4.784 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(Cl)cc2)cc1 8461776 IHBYOTTYXAXSJH-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 8644526 BZLBNCJLDMHCJT-VWLOTQADSA-N 445.544 4.634 0 40 IJAB O=C(COc1ccc(Br)cc1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1 8868735 XEVSRYUIHBYJGL-IBGZPJMESA-N 438.749 4.689 0 40 IJAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)Cc4ccc(Cl)cc4)s3)CC2=O)cc1C 9198240 PWMZCWGTUBZKMU-INIZCTEOSA-N 440.956 4.510 0 40 IJAB CCCCn1nc(C(=O)N[C@H](c2ccccc2)c2ccc(OC)cc2)c2ccccc2c1=O 9223401 IPDYSEZUVXGMJB-XMMPIXPASA-N 441.531 4.725 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(F)c(F)c1 9225762 FLCXWTPAMLOILW-QHCPKHFHSA-N 440.446 4.584 0 40 IJAB C[C@@H](c1nnc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(Cl)cc1)N(C)C 9368739 NWBZLMFAJUUODK-AWEZNQCLSA-N 440.960 4.886 0 40 IJAB COc1ccc(Cn2nnnc2S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1 9416161 OZPYXPQXPRALQV-QFIPXVFZSA-N 445.548 4.511 0 40 IJAB CC1=Nc2ccccc2N=C(NC(=O)CSc2nc(C)cc(C)n2)[C@H]1c1ccccc1 9698446 DVHOIEYTNIOVGL-JOCHJYFZSA-N 429.549 4.922 0 40 IJAB O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1cccc(Br)c1 9738949 RKDFCPFTCAVBIE-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB COc1cc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c(OC)cc1Cl 10255578 FCBZWIFPEKQMAP-UHFFFAOYSA-N 440.883 4.627 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)NC3CCCCCCC3)cc2)S(C)(=O)=O)c1 10336687 BWHXPTWKEFOLOY-UHFFFAOYSA-N 428.598 4.804 0 40 IJAB Cc1nc2scc(-c3cccc(NC(=O)[C@H](C)Oc4cccc(F)c4)c3)n2c(=O)c1C 11773391 GDZIEIUUOHUMCA-HNNXBMFYSA-N 437.496 4.585 0 40 IJAB Cc1ccc(P(=Nc2cc(Cl)ccc2Cl)(N2CCOCC2)N2CCOCC2)o1 12577269 NSUOBZHIFXGMMZ-UHFFFAOYSA-N 444.299 4.547 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(Cl)c1 12637941 RQHOTSFSJBCFCN-INIZCTEOSA-N 434.974 4.556 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)c3ccc4ccccc4c3)C(C)C)n2)cc1OC 12843389 KMEXMOSMOIOQFM-UHFFFAOYSA-N 431.492 4.958 0 40 IJAB Cc1nnc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)s1 13065310 PMPMVRQJCQNJNI-SNVBAGLBSA-N 433.628 4.830 0 40 IJAB CC[C@H](C(=O)Nc1c(Cl)cccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712851 NXZBCTFDYSMPGN-OAHLLOKOSA-N 435.760 4.830 0 40 IJAB O=C1S/C(=C\c2ccc(I)cc2)C(=O)N1CCc1ccccc1 13945531 FDQFBFZZTYSFJJ-VBKFSLOCSA-N 435.286 4.570 0 40 IJAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5ccc(C)cc5C)c4ncn3n2)cc1OC 15842333 LMHMMELGHCUWEA-UHFFFAOYSA-N 427.508 4.986 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1 16401396 VDAPNMZTYASJLU-UHFFFAOYSA-N 441.358 4.938 0 40 IJAB CCOC(=O)c1ccc(CN2C(=O)S/C(=C\c3cccc(Br)c3)C2=O)cc1 16683661 RODRBKRHKONTFM-BOPFTXTBSA-N 446.322 4.862 0 40 IJAB COc1ccccc1CNC(=O)CCc1csc(NC(=O)Nc2cccc(Cl)c2)n1 16849199 ZQOBEPVYQAKZQI-UHFFFAOYSA-N 444.944 4.698 0 40 IJAB CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2cccc(OCc3ccc(F)cc3)c2)CC1 19020566 WMGDKJUIALAPJY-MHZLTWQESA-N 447.554 4.889 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3ccncc3)cc2n1 19083828 NEIFITLQYWOZRQ-INIZCTEOSA-N 431.462 4.808 0 40 IJAB CCN(C(=O)Cn1cccn1)[C@H]1CCO[C@@H](c2ccccc2-c2cc(F)cc(F)c2)C1 19711909 FCDKCSLJABCEML-NZQKXSOJSA-N 425.479 4.597 0 40 IJAB COC(=O)[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1[C@@H](C)c1ccccc1)c1ccc(C)cc1C 19799042 LHQKHRFCDHODJW-QTLGCAHFSA-N 432.564 4.907 0 40 IJAB COc1cc([C@@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(N(C)C)cc2)ccc1O 20745740 LPBOQPXVLDXBSF-RUZDIDTESA-N 440.503 4.607 0 40 IJAB Cc1cc(C)c(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c(C)c1 22399494 FOCFEJDZHKOUFZ-UHFFFAOYSA-N 438.549 4.809 0 40 IJAB CCOc1ccc([C@H](NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)C(C)C)cc1OCC 22424237 OFFHFHMENUWILZ-WZONZLPQSA-N 428.504 4.562 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C 22539772 UYNIKDKDZDTXEB-GOSISDBHSA-N 449.016 4.543 0 40 IJAB C[C@H](Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1c(F)cccc1F 24720018 LJKLVHBOTSLFKL-JTQLQIEISA-N 426.539 4.652 0 40 IJAB O=C(COc1ccc(Br)cc1Br)N(Cc1ccccc1)C1CC1 24777075 AIJJWWYKBDEGRX-UHFFFAOYSA-N 439.147 4.782 0 40 IJAB Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)Nc2ccc(F)cc2)c2ccccc2n1C 27564065 XGXJQDRYVUSJHN-RUZDIDTESA-N 427.479 4.810 0 40 IJAB Cc1cnc(NC(=O)c2nc(SCc3ccccc3C)ncc2Br)s1 28403821 PPLWIPNNYHMUQK-UHFFFAOYSA-N 435.372 4.857 0 40 IJAB Cc1cc2occ(CC(=O)N(C)Cc3ccc(C(=O)NCC(F)(F)F)cc3)c2cc1C 29072393 BMVDCJLUGKVHQG-UHFFFAOYSA-N 432.442 4.543 0 40 IJAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Cl)cc1Cl 32126231 BCKFJLVNQKGCFX-UHFFFAOYSA-N 448.335 4.794 0 40 IJAB O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc2c(c1)OCO2 32126695 GAOIBAMQWIISNP-UHFFFAOYSA-N 433.514 4.819 0 40 IJAB CCOc1ccc(/C=C/C(=O)N[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1 32931132 BNMYJCPHBZASBJ-QYFOZDBKSA-N 446.469 4.597 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)cc1F 33026108 AOINHQNZZAGQMF-UHFFFAOYSA-N 433.508 4.995 0 40 IJAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)C)c3)c2=O)c1 57492337 PNRPLROVEAJMIR-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB COC(=O)c1occc1CN(C(=O)c1ccc(Br)cc1)[C@@H](C)c1ccccn1 58203516 RSPLDATWJDKTON-AWEZNQCLSA-N 443.297 4.627 0 40 IJAB Oc1cc(-c2ccccn2)nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1 65330940 BJKPMIHJVUEVTO-UHFFFAOYSA-N 431.399 4.605 0 40 IJAB Cc1nc(NCc2ccccc2OC(C)C)cc([C@@H](C)n2ncc3ccccc3c2=O)n1 72373343 UMIGVAYFOGFQOV-QGZVFWFLSA-N 429.524 4.504 0 40 IJAB CN(c1ccc(NC(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)cc1F)C1CCCCC1 89365340 MHAQWTSAZVLDQD-QGZVFWFLSA-N 440.567 4.544 0 40 IJAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c2)n1 95475481 NRMRYPKMACPQHU-UHFFFAOYSA-N 436.943 4.614 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C/c1ccccc1 98002365 XXNBSYYTILMRIP-BPWXPGAYSA-N 425.513 4.746 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](N)[C@]3(C)[C@H]1[C@@H]2C 122615530 IRWYOEWZLBXEDZ-RDFPVBOJSA-N 431.661 4.731 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccco1 223336601 PHVKZUMLSFDXEA-GOTSBHOMSA-N 432.549 4.907 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 223481413 ISMDQQJGBZOYQK-RBBKRZOGSA-N 430.614 4.651 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 223839386 SXUXPPDBIQEEJS-INIZCTEOSA-N 436.980 4.656 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223861470 MENSENQWKVJSTM-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223868064 PDUOMKLPMGDHKO-GOTSBHOMSA-N 430.508 4.894 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1NC(=O)C(C)C 224085509 KTJLVJVKRVRUEX-DHIUTWEWSA-N 447.608 4.809 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(F)c3)c(Cl)c2)cc1 224249945 KIYUZLFDALMBEP-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3F)cc2)c1 224568121 VISYFIIQLPNZTK-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224736906 DZXDDSAYIJVZOJ-RUZDIDTESA-N 444.575 4.539 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)c(OC)c1 224794834 KDSCJMNIGDKZGM-OALUTQOASA-N 431.970 4.991 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225104497 UNBJCKRYYWBVLT-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 225369271 KKAUUPTUHSAYLJ-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB CC(C)OC(=O)c1cc(N)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 225487713 VTIVKTNJPDLVMC-UHFFFAOYSA-N 429.564 4.746 0 40 IJAB COc1cc(/C=C/C(=O)Nc2cc3nc(-c4ccccc4)oc3nc2C)cc(OC)c1OC 225626396 GAAUPNJSCKMDKW-ZHACJKMWSA-N 445.475 4.876 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 225700186 XSKMRHVKYIWJPO-OAQYLSRUSA-N 433.017 4.905 0 40 IJAB S=C(NCc1ccccc1Cl)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225938926 JZGJNNNNIWYSIY-UHFFFAOYSA-N 430.364 4.790 0 40 IJAB CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1 226306718 XKCYHHPKHBQXOV-UHFFFAOYSA-N 444.119 4.976 0 40 IJAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257202031 AKECTZHABDWPPC-HHHXNRCGSA-N 447.506 4.532 0 40 IJAB Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCCN(Cc3ccccc3-c3ccccc3F)C2)n1 257285935 PJMACRBAGOWSJA-HHHXNRCGSA-N 446.570 4.847 0 40 IJAB C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2O1 257287718 PRFYXTCHFJDYIZ-MHZLTWQESA-N 447.506 4.532 0 40 IJAB CC1(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)CC2)CCN(c2ncccn2)CC1 257313538 UTAYIWOSVJVISY-OAQYLSRUSA-N 443.595 4.503 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 408672593 OATGOFRAZJTWCD-MRIDXKINSA-N 440.543 4.621 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)c3ccccc23)cc1 408721893 MOXWXONNMSMUJO-UHFFFAOYSA-N 442.496 4.750 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2cccc(F)c2)N[C@H]1c1ccc(OC)cc1OC 408990143 MWCBOHMGCNWXRR-NRFANRHFSA-N 444.528 4.614 0 40 IJAB COc1ccc(C(=O)Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1 409059287 VXRMXYCWLXTZHF-UHFFFAOYSA-N 431.311 4.746 0 40 IJAB COc1ccc(Br)cc1C[C@@H]1SC(=O)N(c2cccc(Cl)c2)C1=O 409141190 MMPYNAGHWRWREP-HNNXBMFYSA-N 426.719 4.922 0 40 IJAB Oc1nc(CCc2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)nc2ccccc12 598805563 NQOXXARSOSXVKK-UHFFFAOYSA-N 448.486 4.569 0 40 IJAB CCOc1cccc([C@@H]2C[C@H]2C(=O)NC[C@H](c2ccc(C(C)C)cc2)N2CCOCC2)c1 606422256 HVDJPSDUWVYLFQ-JIMJEQGWSA-N 436.596 4.502 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1Br 886795 AGWZJAKCZHYOGA-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccncc1 897230 NLMJLFFYZKAHQD-UHFFFAOYSA-N 431.546 4.799 0 40 IJAB Cc1cccc2cc(CN(C3CCCC3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c12 913607 ZLTPOAPFHUVSAU-UHFFFAOYSA-N 430.957 4.623 0 40 IJAB CCc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(C(=O)Nc4ccccc4)cc3)C2=O)cc1 950274 OHDUIJGSXBIRSW-UHFFFAOYSA-N 445.906 4.937 0 40 IJAB COc1ccc(CCNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1OC 1078017 JDRANMLJADVOAH-UHFFFAOYSA-N 435.549 4.694 0 40 IJAB CCCCCn1c(O)c(C(=O)Nc2ccc(Br)cc2)c(=O)c2ccccc21 2272486 MWSMGJXZVSKQBF-UHFFFAOYSA-N 429.314 4.912 0 40 IJAB Cc1cc2nnc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)n2c2ccccc12 2479665 NSOHYQYEABCGBL-GOSISDBHSA-N 434.565 4.763 0 40 IJAB CC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1 2655227 QEMNRPJHJFNFOI-UHFFFAOYSA-N 442.924 4.620 0 40 IJAB Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1 3011222 MZDHYSBWENJSLQ-BEFAXECRSA-N 444.413 4.833 0 40 IJAB C[C@@H](NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)c1ccc(Cl)c(Cl)c1 8631629 GDLRWAVYZNAJJQ-MRVPVSSYSA-N 427.637 4.705 0 40 IJAB O=C(NC1CC1)[C@@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)c1ccccc1 8720147 GFJBOICLPWGXAY-SFHVURJKSA-N 428.355 4.951 0 40 IJAB O=S(=O)(c1ccc(SCc2csc(-c3ccccc3)n2)nc1)N1CCCCC1 8724629 GIGNNRAHXPHXEZ-UHFFFAOYSA-N 431.608 4.672 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc2c(c1)CCC2 8747554 MLTCCCWFSVPPSN-UHFFFAOYSA-N 430.508 4.932 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC[C@H](O)c4ccccc4)c(C)c3cc2c1C 8790731 REEWWDSBENMUFY-QFIPXVFZSA-N 433.504 4.555 0 40 IJAB biogenic O=C1CCc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2N1Cc1ccccc1 8840634 HVSZNRIDJABPOW-UHFFFAOYSA-N 426.925 4.620 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@H](C)c3ccc(Cl)cc3)n2)cc1OC 8944401 LSNPKPOOEOJRNR-CYBMUJFWSA-N 431.945 4.770 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2c(-c3ccccc3)noc2C)c1C 9245408 OZMNUYKYTZZTKY-OAQYLSRUSA-N 447.535 4.527 0 40 IJAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)coc2c1C 9430911 JMVATBDKPXGFMY-UHFFFAOYSA-N 440.565 4.651 0 40 IJAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 9468603 AMAFWKORHBPSKO-UHFFFAOYSA-N 431.517 4.856 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc(OCC)c1OCC 9471844 DFSDNZXHDFXJGI-UHFFFAOYSA-N 431.876 4.838 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9487061 MGEKAUFTVFYLFQ-JOCHJYFZSA-N 430.460 4.800 0 40 IJAB C[C@@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)c1c[nH]c2ccccc12 9702942 ZXZQTUKWNZMPIM-QGZVFWFLSA-N 426.472 4.873 0 40 IJAB O=C(NCCSc1ncc(-c2ccc(Cl)cc2)[nH]1)c1ccc(Br)o1 9713847 YRXTUDPFXJLKEP-UHFFFAOYSA-N 426.723 4.608 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)ccc12 9883993 AFYPXRGSOJSRNE-UHFFFAOYSA-N 428.416 4.521 0 40 IJAB C[C@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(F)cc1 9933742 XFBUILPHCOPRTR-INIZCTEOSA-N 443.486 4.937 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9981653 XZRUJKVBELVKGT-UHFFFAOYSA-N 440.912 4.920 0 40 IJAB CCCCN1C(=O)[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21 10058885 XXOWTJUCJYFQOR-HSZRJFAPSA-N 444.369 4.982 0 40 IJAB COc1cc(OC)c(NC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1Cl 11602158 POOAAXCNTASGGO-UHFFFAOYSA-N 432.933 4.616 0 40 IJAB Cc1cc(S(=O)(=O)Nc2c3c(nc4ccccc24)CCCC3)ccc1Br 12546664 SIQGIAVSCTYCBC-UHFFFAOYSA-N 431.355 4.985 0 40 IJAB OCCn1c(CSc2nnc(Cc3cccs3)n2C2CC2)nc2ccc(Cl)cc21 12559990 ZHORVHRJRFUZRN-UHFFFAOYSA-N 446.001 4.553 0 40 IJAB Cc1cc(C)cc(C(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)c1 12794373 RQOMRGMQDLMNDY-UHFFFAOYSA-N 441.325 4.940 0 40 IJAB Cc1cnc(C(=O)OCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)cn1 13100474 PAZMTFBDXMRSPP-NRFANRHFSA-N 441.281 4.512 0 40 IJAB Cc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 13540164 FGIYHNXMIJHZJO-QRXMYIDTSA-N 440.568 4.814 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C 13668886 WLOCXWHSTQHBEQ-OALUTQOASA-N 430.614 4.633 0 40 IJAB COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 13770311 AFWDDKDQDXUDBS-QHCPKHFHSA-N 445.471 4.765 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 13841867 LKVJKTFAXCXQTF-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB Cc1cc(C(=O)CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)s1 14200042 ABBZMFNNRXSUIE-UHFFFAOYSA-N 448.610 4.531 0 40 IJAB CCc1ccc(N(C(=O)Cn2cnc3ccccc3c2=O)c2nc3ccccc3s2)cc1 14373478 CQJRFMDRXSTNQA-UHFFFAOYSA-N 440.528 4.934 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2cccnc2n(Cc2ccccc2)c1=O 15883308 QUPRVIUEUKDNHP-UHFFFAOYSA-N 439.393 4.596 0 40 IJAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(Cl)c2Cl)N3)C1 15947026 ZOGMQQUKBVPMJE-OAHLLOKOSA-N 426.325 4.998 0 40 IJAB COc1ccc(-c2ccc(CCC(=O)N[C@H](c3ccc(OC)cc3)c3nccn3C)o2)cc1 16476769 XKQVEMLXYWQKOD-RUZDIDTESA-N 445.519 4.536 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)ccc1F 17011197 JSBOGURBJXCESG-UHFFFAOYSA-N 430.526 4.589 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3cccc(OCCOC)c3)cc2n1 19522344 CNEOGMOMVOUQAP-HXUWFJFHSA-N 448.489 4.673 0 40 IJAB CC(C)n1c(CN2CCO[C@@H](c3nccnc3-c3cccc(F)c3)C2)nc2ccccc21 19693408 DEABVTHBNOUGJL-JOCHJYFZSA-N 431.515 4.787 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCCc3ccccc3)cc1)CC(O)=N2 20745805 CPPCDHNSHNKCOV-OAQYLSRUSA-N 425.492 4.716 0 40 IJAB O=c1c(-c2ccccc2)coc2c3c(ccc12)OCN(C[C@@H]1CCCN2CCCC[C@H]12)C3 20763354 BSKACKTYAIEHIH-GBXCKJPGSA-N 430.548 4.876 0 40 IJAB biogenic O=C(c1ccccc1Nc1ccccc1)N1CCN(c2ccc(Br)cn2)CC1 28026160 LTYFBGMKZYNFMY-UHFFFAOYSA-N 437.341 4.550 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 30942503 ULDYQHIUMJDRLN-SFHVURJKSA-N 427.976 4.719 0 40 IJAB Cc1cccc(N2N=C(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CCC2=O)c1 32891685 PKYNUHQMEFZZEH-UHFFFAOYSA-N 441.491 4.761 0 40 IJAB Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)n2)cc1 33012669 NJPZKLWQVKXSJK-LJQANCHMSA-N 438.487 4.704 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCc1ccccc1C#N 35144633 IESLCWTZCBQKFD-QFIPXVFZSA-N 431.517 4.905 0 40 IJAB Cc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 35352600 KAYINXCTBAJFBS-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1NC(=O)c1ccccc1 35403997 HNLGKLWWXRJEAY-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1cccc(OCCn2cccn2)c1 40134876 VOTDGUMQQCEEMX-UHFFFAOYSA-N 436.899 4.842 0 40 IJAB Cc1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 40157704 BLBFKYNWZYAMSF-LOSJGSFVSA-N 444.531 4.532 0 40 IJAB CC(=O)c1ccc(OCCC(=O)NCc2ccc(CN3CCc4ccccc43)cc2)cc1 48290856 OKNYQTGYHFYEGA-UHFFFAOYSA-N 428.532 4.537 0 40 IJAB O=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 58407503 GHRQMDGPZJUKOA-INIZCTEOSA-N 447.347 4.755 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1 59047247 WSDLLZYDQNHXAG-UHFFFAOYSA-N 444.560 4.792 0 40 IJAB COC(C)(C)C(=O)N1CCCCC[C@@H]1Cc1c(C(=O)NC(C)C)sc2ccccc12 72370710 ZNGPBCMXPABQET-QGZVFWFLSA-N 430.614 4.778 0 40 IJAB COCc1cc(CN2CCC[C@@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C 72376120 UDODKVNPNSKJEI-OAQYLSRUSA-N 447.583 4.928 0 40 IJAB O=C(Nc1ccc2c(c1)OCCO2)NC1(c2nc(-c3ccsc3)no2)CCCCC1 77197580 YTEUZEBIWIDGKM-UHFFFAOYSA-N 426.498 4.550 0 40 IJAB CCOCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2[C@@H]1c1ccc(Cl)cc1 78549895 HMALFACQQKFOIQ-QFIPXVFZSA-N 425.916 4.711 0 40 IJAB O=C1c2ccccc2N[C@H](C2=Cc3cc(Br)ccc3OC2)N1CC(F)(F)F 84576903 KDCCBLQLYBXWPD-KRWDZBQOSA-N 439.231 4.681 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1 89272025 GSOMQVAYHVKYKX-IVYUTVGYSA-N 445.471 4.750 0 40 IJAB CN(Cc1ccccn1)C(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1 96154331 WMQAYERHMDDITR-UHFFFAOYSA-N 428.423 4.956 0 40 IJAB COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC 102974462 UWRQLAGOUKFNKV-QQSVUBKYSA-N 425.569 4.889 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(C)c(C)c2)cc(I)c1OCC 108233370 IVLKGVBZUXNHLK-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 216319674 YSQOHIMVQKQMQL-GOSISDBHSA-N 442.968 4.721 0 40 IJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 216323504 ZLJUITQGKUTOTG-GOSISDBHSA-N 438.549 4.764 0 40 IJAB Cc1ccccc1CN(C(=O)CCSCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C 222702251 CCUZAVSJSJBKQT-HXUWFJFHSA-N 426.626 4.950 0 40 IJAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222907544 LSOFLDBWSJEJCE-CQSZACIVSA-N 425.331 4.966 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccccc2)c1C 223050428 VHEXLXPMNOODAA-RPWUZVMVSA-N 434.609 4.557 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223892641 KDUDGADCBSJWAC-HXUWFJFHSA-N 440.559 4.606 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223899345 MJVBNXOGTULALQ-IBGZPJMESA-N 442.600 4.843 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 224040988 XQLNFILWJGSDTJ-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)NC(C)C 224225786 HOUMDBAVQWIRHH-UHFFFAOYSA-N 438.505 4.534 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 224879021 DQAPUFNRQVVVSN-HSZRJFAPSA-N 442.625 4.508 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(OCC)cc3)o2)CC1 224921174 BGJWVJGEMCRTKB-UHFFFAOYSA-N 448.519 4.823 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 225011888 DDZKUNALTXUIDD-HXUWFJFHSA-N 436.577 4.630 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C 225478083 VCTRJXUSXHEUQY-GOSISDBHSA-N 433.017 4.824 0 40 IJAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1[C@H]2CC[C@H]1CC(Oc1ccncc1)C2 245026700 NHEZTICICLQDGY-STQMWFEESA-N 446.878 4.517 0 40 IJAB COc1ccc(F)cc1-c1ccc2nc([C@H]3CCCN(C(=O)c4cccs4)C3)nn2c1 306132895 LVKMYUWKOLVBHM-INIZCTEOSA-N 436.512 4.625 0 40 IJAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408624495 QMDNEVARXNOVAD-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408656425 MHWMSNVALZFQLK-PEYKTXOXSA-N 425.912 4.675 0 40 IJAB O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)N1 408916968 JTJWDEFYCUVWDQ-VGOFMYFVSA-N 442.096 4.515 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3)cc2)c1 408923158 AGVBOHJWEKDFAY-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(Br)o3)cc2)cc1 409176961 CLJAAAKPFXZZFI-UHFFFAOYSA-N 443.249 4.609 0 40 IJAB Cc1nc(CNC(=O)NCc2nc3c(s2)C[C@@H](c2ccccc2)CC3)nc2ccccc12 546652984 NQKCULRDSVFUCY-SFHVURJKSA-N 443.576 4.667 0 40 IJAB Cc1cccc(Nc2cc(C)nc([C@@H]3CCCN(C(=O)/C=C/c4c(C)nn(C)c4C)C3)c2)n1 585292425 MCUFIRXPVUOERD-RJRNSMGGSA-N 444.583 4.607 0 40 IJAB COc1ccc([C@H](C)NC(=O)Cc2noc([C@H](C)c3ccccc3C(F)(F)F)n2)cc1 683607365 PDZJJJUNTLTBHU-KGLIPLIRSA-N 433.430 4.669 0 40 IJAB Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)C1 1565196357 MYKJEHCWEULGCN-FVJLSDCUSA-N 445.485 4.707 0 40 IJAB C[C@H]1CCCN(C(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)C1 905093 LBBCLGGGRYDSRE-KRWDZBQOSA-N 445.608 4.885 0 40 IJAB CCOC(=O)CSc1nnc(COc2ccc(Cl)c(C)c2)n1Cc1ccccc1 916394 LYDDDYPYFVSOCH-UHFFFAOYSA-N 431.945 4.522 0 40 IJAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1ccccc1Cl 958637 KIRGJONKAMXFSR-UHFFFAOYSA-N 440.883 4.627 0 40 IJAB NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)c(C(F)(F)F)c1 2634789 RUKUOYCOGNRYBZ-UHFFFAOYSA-N 447.269 4.837 0 40 IJAB Cc1cc2oc(=O)cc(COC(=O)c3ccc(OCc4c(C)noc4C)cc3)c2cc1C 2640479 SGMVWVXVDAJBEG-UHFFFAOYSA-N 433.460 4.951 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)C(c3ccc(Cl)cc3)=NC23CCCCC3)cc1 2713169 VUYRMNMISXNBAV-UHFFFAOYSA-N 439.943 4.669 0 40 IJAB C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(OCc2ccccc2)cc1 3408337 VAECUGBCWSQTOK-ZDUSSCGKSA-N 436.459 4.532 0 40 IJAB CC(C)CC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4122002 HIWITSKLVJBJDD-UHFFFAOYSA-N 427.417 4.693 0 40 IJAB COc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccc(-c3ccccc3)cc2)cc1 7059509 WAYYSPHIYJNSDP-HSZRJFAPSA-N 440.421 4.972 0 40 IJAB FC(F)(F)c1cccc(-c2nc(-c3cccnc3)ncc2-c2nnnn2-c2ccccc2)c1 8445471 SEZHNBJQZAKKKT-UHFFFAOYSA-N 445.408 4.867 0 40 IJAB Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)cc1 8599336 HAYWMRHPSKMVQI-UHFFFAOYSA-N 428.561 4.998 0 40 IJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 8810840 QERUBBBPEARIDS-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1nn(-c2ccccc2)c(=O)c2ccccc12 8901858 KXMHIGRLJSGXQW-UHFFFAOYSA-N 438.256 4.540 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)[C@@H](C)Oc3cccc(Cl)c3)C(C)C)n2)cc1 9095264 BJSNQQVXOYHYFN-OAHLLOKOSA-N 429.904 4.603 0 40 IJAB CSc1nc(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(=O)[nH]1 9120226 PNCGHQNANYOZJM-UHFFFAOYSA-N 441.969 4.685 0 40 IJAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(Cc4cccs4)n3C)c2)cs1 9223238 DRSBHKAILANVMT-UHFFFAOYSA-N 441.607 4.630 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(-c2ccccc2F)o1 9223333 ONFUFOXIAOVOJS-UHFFFAOYSA-N 443.481 4.595 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccccc1Cl)S2 9294986 FIWYDTFIZBIORY-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)n2C)cc1 9305099 MGDKQXSPAGROEI-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB COc1ccc(NC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)cc1Cl 9441564 ZTFSTSHZLOVTLX-FQEVSTJZSA-N 439.899 4.879 0 40 IJAB Cc1ccccc1NC(=O)COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 9459730 DQMBIUSBVASDAH-UHFFFAOYSA-N 427.456 4.872 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccc(C)cc5)c4c3)CC2)cc1 9529656 OHQWKLMRLKZJKY-UHFFFAOYSA-N 439.515 4.968 0 40 IJAB C[C@@H]1Oc2c(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cccc2[C@H]1C 9744524 PFSHLICEUJLCDA-GJZGRUSLSA-N 440.496 4.763 0 40 IJAB Cc1sc2nc(CN3CCCC3)nc(NCC(=O)Nc3cccc(Cl)c3C)c2c1C 9873154 ADRLHSZSSCHNDF-UHFFFAOYSA-N 444.004 4.916 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Nc3ccc(F)cc3)s2)c(C)n1C[C@@H]1CCCO1 9909403 FWNPTNBKNKQBDV-KRWDZBQOSA-N 446.573 4.993 0 40 IJAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1Cl 9963895 HKXGLZBCFLHSIC-UHFFFAOYSA-N 442.759 4.877 0 40 IJAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)Cc3ccc(Cl)s3)nc12 10061612 IQVPCPZBZJFHRI-UHFFFAOYSA-N 438.018 4.856 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 10729374 LMTWZVCMTBJIDH-SNVBAGLBSA-N 436.213 4.961 0 40 IJAB Cc1nc(-c2cccc(NC(=O)COC(=O)c3cc4ccc(F)cc4nc3C)c2)cs1 10924447 KQRIXUJHRDOZEG-UHFFFAOYSA-N 435.480 4.910 0 40 IJAB Cc1sc2nc(C3CC3)n(C3CCN(C(=O)c4ccccc4F)CC3)c(=O)c2c1C 12184944 IHWRCWVDGPJXGV-UHFFFAOYSA-N 425.529 4.569 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N3[C@@H](C)CCC[C@H]3C)c2Cl)cc1 12599912 KRYLFWDNMKMXPN-SOLBZPMBSA-N 431.964 4.536 0 40 IJAB O=C(Cc1cc2c(cc1Br)OCCO2)Nc1nc(-c2cccs2)cs1 12944947 XJNUFYVGNZFDAC-UHFFFAOYSA-N 437.340 4.587 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccccc3)[C@H]2c2ccccc2OC)cc1 13114605 ISTVWKYPLFGXAJ-JYFHCDHNSA-N 444.531 4.505 0 40 IJAB Cc1cccc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(C)nn3c2C)c1 13635773 RCLYDASXMYYEDK-UHFFFAOYSA-N 436.313 4.731 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714824 HGFFFLZLUJVTEN-HNNXBMFYSA-N 435.760 4.830 0 40 IJAB COc1ccc(-c2nc(CC(=O)Nc3nc(CN4CCC(C)CC4)cs3)cs2)cc1 14248239 PVKLRFLVNHYFJB-UHFFFAOYSA-N 442.610 4.688 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(Br)c1 15001186 VMWMZVFWUZJWBZ-UHFFFAOYSA-N 429.236 4.569 0 40 IJAB CCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 19502973 HOUJIMFSWJIUMS-IZZNHLLZSA-N 448.607 4.552 0 40 IJAB CCCN1CCN(C(=O)c2c(C)noc2C)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19503191 KEBXBSDYOYFFQS-HSZRJFAPSA-N 445.563 4.512 0 40 IJAB CSc1ccc([C@@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 20010268 PHRRBOYZHKVVCN-GOSISDBHSA-N 446.638 4.609 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 20234683 JFYXSSCJPNBLPR-SFHVURJKSA-N 442.968 4.721 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)CC1 20241837 VDZNAOUMJMAPGC-OAQYLSRUSA-N 429.564 4.508 0 40 IJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 22509983 YBEPMQPZTWRLQY-UHFFFAOYSA-N 437.565 4.751 0 40 IJAB CC(C)(C)c1ccc2c(c1)N(Cc1nc(-c3ccc(Br)cc3)no1)C(=O)CO2 23126525 IJAXONFTZVMDDK-UHFFFAOYSA-N 442.313 4.722 0 40 IJAB CCOc1ccc(NC(=O)CN(C)Cc2coc(-c3ccc(C)cc3C)n2)cc1OCC 24843141 AVUJALOCCPJBRD-UHFFFAOYSA-N 437.540 4.826 0 40 IJAB O=C(NC[C@H](O)c1ccccc1)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 32095055 PJBLCLSEQAXZLO-DQEYMECFSA-N 446.591 4.721 0 40 IJAB COc1cc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc(OC)c1 32104531 BZMIXMWBMZYICR-GOSISDBHSA-N 440.887 4.701 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)N2CCCCC2)cc1 32623504 TYQBVIJOJVUGEE-XMMPIXPASA-N 433.552 4.924 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C 33272014 UMSNBJHURVRATJ-UHFFFAOYSA-N 442.924 4.715 0 40 IJAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1OC 33345560 JAAYTPVLUWPKIQ-PXLXIMEGSA-N 430.504 4.730 0 40 IJAB Cc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c(C)c1 34771342 XUSNEDIBOVBPPG-UHFFFAOYSA-N 435.760 4.668 0 40 IJAB O=C(NCCSC1CCCCC1)C1CCN(Cc2ccc(Br)cc2)CC1 38852844 ZMIDVRREEIARGS-UHFFFAOYSA-N 439.463 4.843 0 40 IJAB CCN(CC)Cc1ccc(C(=O)N(Cc2ccc(OC(F)F)c(OC)c2)C2CC2)cc1 40088108 GEDCSFBBNKSYIV-UHFFFAOYSA-N 432.511 4.943 0 40 IJAB C[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2N1 67197414 NXPPIUCXYHIVBE-XLKFXECMSA-N 436.217 4.537 0 40 IJAB CCOC(=O)c1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2nccs2)cc1 67295876 KQDFYKKWAPXPEM-DAFNUICNSA-N 449.488 4.559 0 40 IJAB CCOC(=O)c1c(CC(=O)c2ccccc2)c(-c2ccccc2)n(CCCC(=O)O)c1C 67340073 KYPHHYVJAUXKRP-UHFFFAOYSA-N 433.504 4.930 0 40 IJAB Nc1nc2c(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)c(Cl)ccc2s1 72230247 HNXKEPRZCRXTOA-UHFFFAOYSA-N 441.771 4.801 0 40 IJAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(-c4ccc[nH]4)cc3)[nH]c(=O)c2c1C 95461562 ATNXCEJAQMXKFI-CQSZACIVSA-N 438.578 4.857 0 40 IJAB CC(C)(O)c1nnc(NC(=O)c2ccccc2Oc2cccc(Br)c2)s1 95992830 RYJVWQFOBOJCBI-UHFFFAOYSA-N 434.315 4.573 0 40 IJAB CCOC(=O)Cc1ccc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1 96315517 KCFYVLRBJKUWDA-UHFFFAOYSA-N 449.507 4.897 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)CC[C@@H]3CCCO3)CC2)on1 100743873 JTKTVBAWWRESQW-ZCNNSNEGSA-N 440.588 4.913 0 40 IJAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(C(C)(C)C)cc1)n2CCOC 100872408 VXGXSOFYPDZJMZ-BZZOAKBMSA-N 440.565 4.565 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3ccc(OC)cc3)c3ccccc3C2=O)cc1 103005030 NKMPNTWVOAGTLT-XQNSMLJCSA-N 442.471 4.512 0 40 IJAB C[C@@H](NC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F)[C@@H]1C[C@H]2CC[C@H]1C2 104738577 IZSJLZXGFYQSGR-UHXUPSOCSA-N 446.395 4.859 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 107915632 NSUTZRSZICLABR-PPHZAIPVSA-N 437.543 4.851 0 40 IJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 216343323 NTGKCRUQPNNVCG-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CC[C@H](C(=O)NCCCc1ccc(C(C)C)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220584545 GIGJDRDOQVCKKZ-XMMPIXPASA-N 444.641 4.720 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220710246 ZVDKRPRHRZGIRG-MRXNPFEDSA-N 448.894 4.851 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222772814 YETAJICUPNLDPP-LJQANCHMSA-N 445.003 4.976 0 40 IJAB CN(c1cccc(C(=O)NCc2ccc3ccccc3c2)c1)S(=O)(=O)c1ccccc1 222813313 MBHNOONLSDLPHK-UHFFFAOYSA-N 430.529 4.595 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc4ccccc34)cc2)cc1 222849025 WRWDEGFDGIHPAR-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB COc1ccc(CN(C(C)=O)[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1 223258087 BXLXTLFNYJVHTP-SANMLTNESA-N 434.580 4.662 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224004191 QIPYOLCDBMXPJI-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl)N1CCCCCC1 224019019 KSAJIYKULZDICV-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N(C)Cc3ccccc3F)c2)cc1 224105209 LHDCDMGNAWDQPV-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2)cc1 224558024 OOFRMRGQQJLDQK-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 224590530 LTXTWVQTIKESRZ-VWLOTQADSA-N 432.564 4.725 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1Cl 224668895 PGIODZNYDMADJX-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224762573 DHJXKRDTUZBXNL-HSZRJFAPSA-N 428.548 4.564 0 40 IJAB O=C(CCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 225357240 ZCTQHMVHAVVEOU-UHFFFAOYSA-N 428.319 4.890 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225488819 YCKHAEOGAAISJS-REWPJTCUSA-N 426.626 4.950 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 225693374 BWHVOIQDZKYIPH-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c(C)c1 225936861 GYGHEIXFXXOCMK-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@H]3CCN(CC(=O)Nc4ccc(C)cc4C)C3)cc2N1 253608770 PWZBKINEXBLNDF-QKLQHJQFSA-N 449.521 4.626 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCCCN3Cc3ccccc3C)nn2c1C 257219696 DHTKOXXOPSNTLR-RUZDIDTESA-N 447.627 4.841 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)CCC3CCCC3)CC2)on1 257268276 MKYVWOYDKQTPMM-MXVIHJGJSA-N 439.604 4.866 0 40 IJAB CCN(C(=O)c1c[nH]nc1C1CCN(C(=O)[C@H](C)c2ccc(C)cc2)CC1)c1ccccc1 257332458 XXKAZXLSYAGHKG-HXUWFJFHSA-N 444.579 4.895 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)n1 257342210 ZNOGELHPPUTEPE-KRWDZBQOSA-N 434.874 4.725 0 40 IJAB CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccc(F)cc1 408632095 SOQOBIAABQSGIO-ODLFYWEKSA-N 430.457 4.713 0 40 IJAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 408669153 WXMBOTOBJPZDFV-AFMUBRCDSA-N 445.437 4.732 0 40 IJAB COc1ccc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409139248 ASBMNPLTHGVLKN-HNNXBMFYSA-N 426.719 4.922 0 40 IJAB CCc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 409380295 BKSHXPNTRPVKCC-UHFFFAOYSA-N 435.760 4.614 0 40 IJAB Clc1ccc(Oc2ccccc2CNC2CN(c3ccncn3)C2)c(Br)c1 1651459203 XVSIXUCHHBVETE-UHFFFAOYSA-N 445.748 4.663 0 40 IJAB COc1cccc(CN2C[C@H]3C[C@H](Oc4ccccc4F)[C@@H](n4ccnc4C)C[C@H]3C2)c1 2332242519 GNOKMHKHIQNDSU-IMBWNBOCSA-N 435.543 4.870 0 40 IJAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 800221 VPZYZDLSZOHCDA-GOSISDBHSA-N 440.487 4.842 0 40 IJAB COc1ccc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCCCC2)cc1 866341 KTMIZYCZODNWAG-UHFFFAOYSA-N 434.355 4.838 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(C)cc2)c1C 871388 LZZIXDXJIHBULB-UHFFFAOYSA-N 428.535 4.647 0 40 IJAB COc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 2902392 PFUVIYMDPVOIAM-UDWIEESQSA-N 431.419 4.706 0 40 IJAB O=C(N[C@@H]1C=Nc2ccc(Cl)cc2NC1=O)[C@@H](c1ccccc1)c1ccccc1Cl 5722855 MQLJQWXJBSGWQS-RTWAWAEBSA-N 438.314 4.965 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 8861179 IVQXDBYSQPJYTG-UHFFFAOYSA-N 431.521 4.695 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)N1c2ccccc2C[C@H]1C 8893373 RGAGZEQQEPWKRY-SJORKVTESA-N 433.577 4.970 0 40 IJAB CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C)cc2C)c2cc(Br)ccc21 8920301 CEDFPADUFBABBM-QHCPKHFHSA-N 444.369 4.982 0 40 IJAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 8942531 ZTZBHKUWBKQTAB-CYBMUJFWSA-N 437.384 4.627 0 40 IJAB COc1ccccc1OCC(=O)N(Cc1nc(-c2ccc(C)cc2)no1)C1CCCCC1 9031568 LIHKJXCTVSOSPG-UHFFFAOYSA-N 435.524 4.794 0 40 IJAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1 9115622 WKYFODVDMUMHHS-UHFFFAOYSA-N 443.878 4.803 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(F)c1 9127282 KIRFVZFAVVLXSN-CQSZACIVSA-N 447.967 4.722 0 40 IJAB CC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccc(Cl)cc1 9328573 SUDNDTQPBMICMQ-UHFFFAOYSA-N 441.000 4.932 0 40 IJAB O=C(O)CC/C(=C\c1ccccc1OCC(=O)N1CCCC1)c1nc2ccccc2s1 9481550 XFNFGNAUJYQIGV-OBGWFSINSA-N 436.533 4.703 0 40 IJAB COc1ccc(-c2c(NC(=O)c3cccc(C)c3)n(C)c3ccccc3c2=O)cc1OC 9580646 OCSWASYZKTXSKY-UHFFFAOYSA-N 428.488 4.783 0 40 IJAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)C1 9671185 OEHHBFCZZKDJEX-HOTGVXAUSA-N 441.988 4.579 0 40 IJAB O=C(CSc1ccc(Cl)cc1)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 9686011 JKINWEPEMULVKW-UHFFFAOYSA-N 449.985 4.688 0 40 IJAB CCc1ccccc1NC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 9789556 MXZHPBPNVDIMJA-UHFFFAOYSA-N 430.533 4.532 0 40 IJAB CC(C)n1ncc2c(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc(-c3ccccc3)nc21 9790142 BYLYWOKLAASVJQ-QHCPKHFHSA-N 443.551 4.839 0 40 IJAB COc1cccc2c1O[C@@]1(C(=O)Nc3ccccc31)N1N=C(c3ccc(Cl)cc3)C[C@H]21 12193344 YBCHQPJTKSIVRH-YKSBVNFPSA-N 431.879 4.697 0 40 IJAB CC1=CC[C@](C(=O)O)(C(=O)NCc2ccccc2)[C@@H](c2ccc(Br)cc2)C1 12416763 MQIMVMXYDUSLQN-DENIHFKCSA-N 428.326 4.660 0 40 IJAB Cc1cc(C)c2nc(C)cc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2c1 12421890 JYKZDASTUFDEJW-UHFFFAOYSA-N 437.565 4.587 0 40 IJAB C[C@H](NCc1ccccc1CN1CCCCC1)C(=O)Nc1ccc(N2CCCCC2)cc1 12525033 INROXQRQIHMQOO-QFIPXVFZSA-N 434.628 4.780 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(C)c2)cc1 12636669 XNKDGNZDPMKQKJ-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1SCc1cccs1 12795462 RMNIEGMOZXRGJA-UHFFFAOYSA-N 426.563 4.668 0 40 IJAB C[C@H](NC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)c1ccc(F)cc1 12799934 FWJCJLCVVIUVBR-ZDUSSCGKSA-N 441.915 4.795 0 40 IJAB CSc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12911621 ZEDZXYSFKZTUGZ-UHFFFAOYSA-N 431.579 4.911 0 40 IJAB Oc1ccccc1N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CC1 13031388 DAYQSRRYOHGTNI-UHFFFAOYSA-N 443.576 4.664 0 40 IJAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 13109952 VBRKULZPWVFOKQ-UHFFFAOYSA-N 444.564 4.678 0 40 IJAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1ccc2ccccc2c1 13116272 FUEOJCOVFKZIBM-UHFFFAOYSA-N 439.441 4.510 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccc(C)cc1)S(C)(=O)=O 13713874 RRMAINAZSRHDOV-QGZVFWFLSA-N 448.894 4.851 0 40 IJAB O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 14083795 RMSQSFPZKQSRGU-FQEVSTJZSA-N 437.586 4.809 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@]1(C(=O)Nc3ccccc31)N1C=C(Cl)C=C(Cl)C1=N2 14246087 HECWYAKGACOJON-HSZRJFAPSA-N 448.313 4.939 0 40 IJAB O=c1c2ccccc2c(-c2ccccc2)nn1C[C@H](O)COc1cc(Cl)ccc1Cl 14251397 SMXJGLUMLAJEDS-KRWDZBQOSA-N 441.314 4.810 0 40 IJAB COc1cccc(OC)c1C(=O)N[C@@H](c1nnc(-c2ccccc2)o1)c1ccccc1Cl 16228107 KZEPJBYWEPFMNR-OAQYLSRUSA-N 449.894 4.927 0 40 IJAB O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(F)c1 17098386 YEEAYTZHCDQPCC-UHFFFAOYSA-N 433.464 4.951 0 40 IJAB O=C(C1CCCCC1)N1CCCc2cc([C@H](O)CN3CCC(C(F)(F)F)CC3)ccc21 19345568 RFYSZQLAGPXDGT-JOCHJYFZSA-N 438.534 4.854 0 40 IJAB CC(=O)N1CCC[C@@H]1c1nc(CN(C)Cc2ccc(-c3ccccc3)cc2)cc(N(C)C)n1 19760176 NXDXYMOPUNJPGH-RUZDIDTESA-N 443.595 4.525 0 40 IJAB CCN(CC)C(=O)c1cnc([C@@H]2CCCCN2C(=O)c2oc3ccc(C)cc3c2C)nc1C 19765529 UOWRTRMUHXYJOI-NRFANRHFSA-N 448.567 4.997 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 20241859 OUTPYNYGZNUROY-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB O=C(Nc1ccc(Br)cc1F)C1CCN(C(=O)c2ccccc2Cl)CC1 20612040 QCLORTYPMNSQTP-UHFFFAOYSA-N 439.712 4.733 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)cc1Cl 21595984 VSFCIBUVEVJWNS-UHFFFAOYSA-N 443.912 4.629 0 40 IJAB CCOc1ccc([C@@H](NCC(=O)Nc2cc3c(cc2Cl)OCO3)C(C)C)cc1OCC 24832695 OVHLHDCMIRFEKO-QHCPKHFHSA-N 448.947 4.792 0 40 IJAB CCCc1noc([C@H](C)Sc2nc3sc(C)c(CC)c3c(=O)n2C[C@H]2CCCO2)n1 27771914 WBYKHUAYPUHQPA-UONOGXRCSA-N 448.614 4.697 0 40 IJAB O=C1CN(C(=O)c2cc3ccccc3oc2=O)[C@@H](c2ccccc2)c2ccc(Cl)cc2N1 28047874 QXWGQQDOBLBXLZ-QHCPKHFHSA-N 444.874 4.630 0 40 IJAB O=C(c1csc(COc2ccc(Cl)cc2)n1)N1CCN(c2cccc(Cl)c2)CC1 32906312 TVIVHOOITMLKSG-UHFFFAOYSA-N 448.375 4.991 0 40 IJAB CSc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)cc2)cc1 40133767 CZEPHZPICOTWHU-QGZVFWFLSA-N 425.575 4.873 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)C1CCN(Cc3ccc(Cl)cc3)CC1)CC(C)(C)O2 44855528 UCKVMRVRLLIJOL-JOCHJYFZSA-N 442.987 4.979 0 40 IJAB COc1ccc2c(c1)CCCN2C(=O)c1cnc2c(cnn2Cc2ccccc2Cl)c1 48275780 TUIQMGAUCHADPE-UHFFFAOYSA-N 432.911 4.735 0 40 IJAB CCCN(C(=O)c1cc(-c2ccco2)nc2onc(C)c12)[C@H](C)C(=O)Nc1ccccc1 58159162 NWCGJHWUODQLPM-MRXNPFEDSA-N 432.480 4.671 0 40 IJAB COc1cccc(Cn2c(SCc3ccc(OC)c(F)c3)nc3ccccc3c2=O)c1 67258800 VWWMEMLAKOLOIF-UHFFFAOYSA-N 436.508 4.893 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2)CC1 72345101 PZOLSDUGPHHTBA-UHFFFAOYSA-N 426.560 4.955 0 40 IJAB Cc1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)Cc3sc(C)nc3C)CC2)n1 100148327 LBEJBNJHVKFXAK-KDURUIRLSA-N 435.597 4.553 0 40 IJAB CC(=O)N(C)c1ccc(NC(=O)N[C@@H]2CCN(C(C)C)[C@@H]2c2ccc(Cl)c(F)c2)cc1 108479892 POPRSSXUIMKIPQ-FGZHOGPDSA-N 446.954 4.807 0 40 IJAB CCOc1c(OC)cc(Br)cc1[C@H]1[C@@H](c2ccccn2)N=C2S[C@@H](C)CN21 222576265 GPHKNJOHIUJAFB-RZAIGCCYSA-N 448.386 4.841 0 40 IJAB CCOc1ccccc1N(CCCC(=O)N[C@@H](CC)c1ccc(C)cc1C)S(C)(=O)=O 222615813 LPQFSJAVCQENEB-NRFANRHFSA-N 446.613 4.516 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C1CCCCC1 223222159 MYURDWLKHCOWMZ-DNQXCXABSA-N 439.673 4.929 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223330184 DOCODJKERMOXQD-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223371041 YLZUKVVSIZFDMI-GOSISDBHSA-N 445.749 4.882 0 40 IJAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223489689 ATWMCFPLVZLJGC-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224028762 OVULAEIZHHGFMM-KRWDZBQOSA-N 429.026 4.851 0 40 IJAB Cc1cc(OCC(=O)NCc2cccc(CN3CCCCC3)c2)cc(C)c1Br 224674816 IYHBZDOGOVRZKU-UHFFFAOYSA-N 445.401 4.747 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 224694657 VRQJGSXZMQYOMP-IBGZPJMESA-N 442.600 4.925 0 40 IJAB CCOc1ccc(-c2cnc(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)o2)cc1 224863246 QXCLHXGTLBFPMU-RMKNXTFCSA-N 445.563 4.531 0 40 IJAB CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(OC)c(Br)c1 224886136 AGHFQIQUCBXTKD-UHFFFAOYSA-N 439.158 4.980 0 40 IJAB CC(C)[C@@H](C)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 225195206 QLSGHHVPQPXXOZ-HXUWFJFHSA-N 436.577 4.856 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 225669427 XFPHTARVOXQPNW-LJQANCHMSA-N 430.976 4.525 0 40 IJAB COc1ccc(SCCCNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 225803790 FUDMUOPUEMGNHE-UHFFFAOYSA-N 429.611 4.599 0 40 IJAB COc1ccccc1[C@@H]1CCCN1c1ncc(C(=O)O)c(CCCN(C)c2ccccc2)n1 257267284 MGPZAXBLHABNPL-QHCPKHFHSA-N 446.551 4.594 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@H]2CN(C(=O)c3scnc3C)CCO2)n1 257302856 SESFGFAWTVUQBB-HXUWFJFHSA-N 427.957 4.613 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]2C1 408689059 XYHDOQMEOKJACP-OALUTQOASA-N 439.309 4.547 0 40 IJAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C2=O)cc1 408960068 IZCRNDDPDWNNGK-QJOMJCCJSA-N 447.560 4.967 0 40 IJAB COc1cc(OC)cc(C(=O)/N=c2\sc(C)c(-c3ccc(Br)cc3)n2C)c1 409194671 LDLDDVTWCDGNFW-XDOYNYLZSA-N 447.354 4.583 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)Cc1ccccc1 409367277 PPFSEWYOBZOOBH-UHFFFAOYSA-N 444.940 4.533 0 40 IJAB O=C(N[C@@H](Cc1ccccc1Cl)c1ccccc1)c1cccc(C(=O)N2CCCC2)n1 1519539669 UEKPCWDDTBTBCN-QHCPKHFHSA-N 433.939 4.685 0 40 IJAB Cc1cccc(CN2CCC(N3C(=O)NCCc4ccccc4[C@H]3c3ccccc3)CC2)n1 1615529691 LZAKJHWEEXIKDL-HHHXNRCGSA-N 440.591 4.712 0 40 IJAB Cc1cnc(Nc2cccc([C@@H]3CN(Cc4cn(C)c5ccc(F)cc45)CCO3)n2)s1 2037834416 BGZQTJZQOOTIEZ-NRFANRHFSA-N 437.544 4.794 0 40 IJAB Cc1ccc(OCC(=O)Nc2cccc(NC(=O)COc3ccc(C)cc3C)c2)c(C)c1 683045 VTPHYQIWUGNIGX-UHFFFAOYSA-N 432.520 4.955 0 40 IJAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3)nnc2-c2ccc(O)cc2)cc1 874350 INIDBDUHAMAFNT-INIZCTEOSA-N 446.532 4.768 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 876325 CUADQDMZRXNRFC-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CCOc1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1Cl 1346497 XJPYBBYEAGRHRT-UHFFFAOYSA-N 439.928 4.598 0 40 IJAB COc1cccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4ccccc4C)cc3c2=O)c1 1363219 DRZLZMVPCBQYEA-UHFFFAOYSA-N 439.515 4.892 0 40 IJAB CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1Cl)C(F)(F)F 2050631 ACRFUPJWBLIXNF-QGZVFWFLSA-N 435.229 4.657 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCCc1ccccc1 3033261 QCTVCDJVNPNFCB-UHFFFAOYSA-N 426.545 4.657 0 40 IJAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3ccccc3F)nnc12 3473455 KPYQHILTHWLTTJ-UHFFFAOYSA-N 446.507 4.533 0 40 IJAB COCCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nc2ccccc21 8861722 VFVNHOGBUKAMHL-ZDUSSCGKSA-N 438.380 4.959 0 40 IJAB COc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 9019309 JPEXNVDDTWRGBR-UHFFFAOYSA-N 434.540 4.828 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(C(F)(F)F)c1 9064715 FPFHFRCXESDHEC-UHFFFAOYSA-N 447.276 4.912 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C)c(Cl)c3)ccc21 9167813 HFHDCZMTWHXUKG-UHFFFAOYSA-N 436.961 4.611 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)S2 9239562 SAOWBFHCLXGKMQ-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB O=C(OCc1csc(-c2ccccc2)n1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9283865 UXRQCMRKSFNPEB-UHFFFAOYSA-N 444.468 4.556 0 40 IJAB CCCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 9398842 ZWRBRHABRAOLSA-HUUCEWRRSA-N 429.973 4.818 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)c1ccc2c(c1)OCCO2 9478012 WWUZADGHXNJKJT-UHFFFAOYSA-N 425.510 4.790 0 40 IJAB CCOc1cccc2cc(-c3cc(=O)oc4cc(OC(=O)N(CC)CC)ccc34)c(=O)oc12 9517230 GOEOIFUMVWYUJM-UHFFFAOYSA-N 449.459 4.806 0 40 IJAB biogenic CCCCc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1 9684609 HDWAHCHMSQFAOG-LBPRGKRZSA-N 435.475 4.542 0 40 IJAB Cc1ccc(Cn2ncc3c(C(=O)Nc4ccc5c(c4)OCCCO5)cc(C)nc32)cc1 9817936 ZDOXELKZVLBNCJ-UHFFFAOYSA-N 428.492 4.510 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(Cl)c(Cl)c1 9850584 GFMJCAAHZRCVTM-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB O=c1c2cc(Br)ccc2n(Cc2cccc(Cl)c2)c(=O)n1-c1ccccc1 9938705 LYZPEZJBDCSTAA-UHFFFAOYSA-N 441.712 4.617 0 40 IJAB CSc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccccc1 10326270 RBHGUZGUEXEHPI-INIZCTEOSA-N 438.574 4.801 0 40 IJAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SC[C@H]4CCCO4)nnc23)cc1 11598259 QROHYUBSZAJEDN-QFBILLFUSA-N 434.565 4.818 0 40 IJAB O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(=O)c(OCc2ccccc2)c[nH]1 12168119 WSOLGCMPMZKRFQ-UHFFFAOYSA-N 438.527 4.906 0 40 IJAB CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12508229 JNRNAHISCXWDRI-FQEVSTJZSA-N 426.563 4.699 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1(c2ccccc2)CCCC1 12533212 SHNQCJGLLUISPP-UHFFFAOYSA-N 438.568 4.771 0 40 IJAB O=S(=O)(c1ccc(Sc2nnc(-c3ccccc3)c3ccccc23)nc1)N1CCCC1 12534901 SNLYDUQQDDWVRI-UHFFFAOYSA-N 448.573 4.628 0 40 IJAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c2ccccc2)cc1 12623508 KUTFZWQTLWHQAY-RUZDIDTESA-N 448.588 4.607 0 40 IJAB CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(Br)c1OC 13138745 HPDOOJSGENNJES-NVNXTCNLSA-N 436.689 4.854 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713822 TYZYVJZKYLUAKL-JOCHJYFZSA-N 438.549 4.971 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2Cn2nc(-c3ccc(F)cc3)n(C)c2=S)c1 14185889 NKHPGOHMLRQWSR-LJQANCHMSA-N 428.533 4.569 0 40 IJAB O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc2c(c1)OCCO2 14269419 FPBXCRWWIKYKRX-UHFFFAOYSA-N 447.541 4.861 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c(OC)c1 15829984 MMAMDWGDCOGHQM-QPGLYAHGSA-N 431.916 4.751 0 40 IJAB Cc1cc(Br)ccc1NC(=O)Cc1csc(NC(=O)c2ccccc2)n1 15880959 RSNIGDUXDGAGGM-UHFFFAOYSA-N 430.327 4.648 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1 16047970 UNQTVNKSVNZDDO-UHFFFAOYSA-N 440.521 4.905 0 40 IJAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)cc2Cl)CC1 16681570 UKOXDBITKLXTMY-UHFFFAOYSA-N 445.032 4.732 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 17195076 GKLITLDOZOJUFD-UHFFFAOYSA-N 438.534 4.523 0 40 IJAB O=C(C1CCCCC1)N1CCCc2cc([C@@H](O)CN3CCC(C(F)(F)F)CC3)ccc21 19345566 RFYSZQLAGPXDGT-QFIPXVFZSA-N 438.534 4.854 0 40 IJAB CN(C)[C@@H](C(=O)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1)c1ccc(F)cc1 19581566 RKQDOCOIOSHCNC-QVKFZJNVSA-N 448.464 4.730 0 40 IJAB CNC(=O)c1ccc(-c2cc(C)nc([C@@H]3CCCN3Cc3cn(C)c4ccccc34)c2)cn1 19690924 LUJRBXYPZNCZAE-SANMLTNESA-N 439.563 4.640 0 40 IJAB Cc1c(C(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2ccccc2F)c2ccccc2n1C 19713790 VAMVLNHHUDTPDR-RPWUZVMVSA-N 447.554 4.812 0 40 IJAB COc1cccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3Cl)c2=O)c1 20151692 KOFJAEKBUVFRIA-UHFFFAOYSA-N 426.925 4.541 0 40 IJAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc21 20766797 JXEKNKQQOQQHKT-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB N[C@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl 21301621 NOFAPHVIBWLHAO-VWNXMTODSA-N 435.907 4.581 0 40 IJAB CS(=O)(=O)c1cc(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)ccc1Cl 21319534 ZXLZDKJZQHOVRV-UHFFFAOYSA-N 431.926 4.601 0 40 IJAB C[C@H](NC(=O)Nc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182699 JMUYSAXUESGRJN-MBSDFSHPSA-N 438.572 4.961 0 40 IJAB Cc1nc2ccccc2nc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 28191284 HBZZALFGOJETAK-HXUWFJFHSA-N 435.549 4.555 0 40 IJAB C[C@@H](NC(=O)C(C)(C)C)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 32902047 OUIPJXWUMGURFX-QAPCUYQASA-N 425.960 4.620 0 40 IJAB CC(C)Cc1ccc(-c2cnc(CCC(=O)N[C@H](C)c3ccc4c(c3)NC(=O)CO4)o2)cc1 33119784 SNCFEYJBLOKUCX-QGZVFWFLSA-N 447.535 4.681 0 40 IJAB NC(=O)c1cccc(CN(Cc2ccccc2)Cc2nc(-c3cccc(Cl)c3)no2)c1 40149549 FIJSPAXZYNBDOF-UHFFFAOYSA-N 432.911 4.691 0 40 IJAB O=C(O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl 40287370 XOFCORYPDQIUQJ-GOSISDBHSA-N 431.279 4.594 0 40 IJAB Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)c(OCc2ccccc2)c1 48236054 UNSVIMSGGONRQE-UHFFFAOYSA-N 447.535 4.774 0 40 IJAB C[C@@H](C(=O)Nc1nc2ccc(Cl)cc2s1)n1nc(-c2ccc(F)cc2)ccc1=O 49059710 ULRRLGDMMVAQBZ-NSHDSACASA-N 428.876 4.512 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OC2CCCC2)cc1 54360542 XILXUNKLSTXEPL-UHFFFAOYSA-N 443.550 4.518 0 40 IJAB CCc1ccc([C@@H](NCC(=O)Nc2ccc(N3CCCC3=O)cc2)c2cccc(F)c2)cc1 57273662 KOXKOCSGGMVKAH-HHHXNRCGSA-N 445.538 4.833 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(CN3CCSCC3)cc2)cc1Cl 58178729 MEYUXYVRNZBRFX-UHFFFAOYSA-N 446.016 4.623 0 40 IJAB CC(C)[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ccccc2)no1 58428135 ZFBWLEINVPDKAH-GOSISDBHSA-N 427.888 4.678 0 40 IJAB CCN(C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(C)cc1)c1cccc(C)c1 67236983 BOXPWYUXCHRFEZ-UHFFFAOYSA-N 446.576 4.784 0 40 IJAB O=C([C@H]1CC=CCC1)N1CCC2(CC1)C[C@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 72327343 LSBXNAQJELHBLU-AVRWGWEMSA-N 437.971 4.889 0 40 IJAB COc1ccc(Br)c(C(=O)NCc2ccc([C@@H](O)c3cccs3)s2)c1 90613656 VKYSQTOPNIGJBA-KRWDZBQOSA-N 438.368 4.592 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cccc(Br)c2)S1 96117263 FOEGDMFUOOPDHB-GOEBONIOSA-N 436.375 4.955 0 40 IJAB Cc1ccc(OCC(=O)N2CCN([C@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 96183694 WFHRWFKJFGIWKW-MUUNZHRXSA-N 428.576 4.924 0 40 IJAB CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccc(Br)cc3)C(=S)N21 96306149 PRPKFSKXGARBKF-KRWDZBQOSA-N 440.366 4.724 0 40 IJAB CC(=O)Nc1ccc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 96315926 RICPGCUGDSLSLZ-XMMPIXPASA-N 444.583 4.599 0 40 IJAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 106744005 GFQFFRKBUSYQPZ-BKUYFWCQSA-N 433.485 4.628 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220197467 KQUMSLPQABHPSA-HNNXBMFYSA-N 442.503 4.930 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 222892266 QZUAOLPMLXEURS-SFHVURJKSA-N 442.575 4.834 0 40 IJAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCOC)o2)cc1 223070785 MXUVITARRLDJLO-GOTSBHOMSA-N 437.565 4.749 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)cc1 223188361 OIQCJMDKXJQJHY-MSOLQXFVSA-N 445.401 4.632 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1 223228383 OXDVBOSEBITLHL-AREMUKBSSA-N 428.576 4.704 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223477278 XCQSWHUFTZQXDV-AREMUKBSSA-N 448.538 4.673 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCCSC2CCCCC2)c1 223937861 PHUYXSYCGBAZPQ-UHFFFAOYSA-N 432.611 4.592 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 224103144 WWJKRLGBBNGWKR-JOCHJYFZSA-N 436.596 4.509 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224314760 OUDQGQUIPAQDSA-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224337219 LIHOQCSLYDZPCQ-UHFFFAOYSA-N 442.968 4.827 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 224350794 IAAKPOXIPXIQSG-INIZCTEOSA-N 437.367 4.562 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1 224778921 VCTYWTFMUPVFQE-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccccc1C(F)(F)F)S(C)(=O)=O 224781716 LDAUZSIEFMADMX-MRXNPFEDSA-N 436.540 4.584 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225157651 PGRRSFJMVXVVQI-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 225157704 PKHOGODMYYHNDW-IBGZPJMESA-N 430.976 4.833 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccs1 225541335 LJFIMADBOIAEQN-FGZHOGPDSA-N 436.606 4.707 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 225792907 WVAAIOFLRTXTIM-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CS(=O)(=O)N[C@@H](CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1 225947580 PSRQCRUHNVMLOJ-FQEVSTJZSA-N 444.553 4.596 0 40 IJAB COc1ccc(C(=O)Nc2ccc(N3Cc4ccccc4C3=O)cc2Br)cc1 226288283 WPAVUYJQOGZMTO-UHFFFAOYSA-N 437.293 4.870 0 40 IJAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1cc(Br)ccc1Cl 408571810 GCXGJGREQMYOHJ-UHFFFAOYSA-N 441.763 4.542 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1 408598069 ZIFVDIQSSVSHAA-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCOC(=O)c1c(NC(=O)COc2ccc(C=O)cc2)sc2c1CC[C@H](C(C)(C)C)C2 408598791 BHGYLRYSGWBOGS-INIZCTEOSA-N 443.565 4.906 0 40 IJAB CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)ccc1OCc1ccccc1 408631513 JWWWWFWFIKGNHF-UYRXBGFRSA-N 425.510 4.563 0 40 IJAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2)cc1 408685672 PVIWFEZMEIMDEM-JOCHJYFZSA-N 426.921 4.947 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1ccncc1 409202281 QODHYEFWCNWRSA-XQNSMLJCSA-N 446.528 4.948 0 40 IJAB O=S(=O)(c1cccc2nsnc12)n1nc(Nc2ccccc2)cc1Nc1ccccc1 575443586 VUQNZGSLCQOUIT-UHFFFAOYSA-N 448.533 4.612 0 40 IJAB O=C([C@@H]1CCCN(c2ccccc2)C1=O)N1CC[C@](F)(c2cccc(C(F)(F)F)c2)C1 1634784299 DPELJRWVRQYBCY-SIKLNZKXSA-N 434.433 4.546 0 40 IJAB O=C([C@@H]1CCCN(c2ccccc2)C1=O)N1CC[C@@](F)(c2cccc(C(F)(F)F)c2)C1 1634784301 DPELJRWVRQYBCY-UGKGYDQZSA-N 434.433 4.546 0 40 IJAB CCc1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 640200 ACJJZWJMRXYBES-UHFFFAOYSA-N 440.590 4.805 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1)c1ccccc1 3224357 GJUXZXVZQCRGHH-HSZRJFAPSA-N 442.540 4.895 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3c(Cl)ccc(C)c3Cl)cc2)n1 3331732 CCTNWXIZSAUDGZ-UHFFFAOYSA-N 432.307 4.900 0 40 IJAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810427 IPZCXGVTLABKLY-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB COc1cc(C(=O)COC(=O)CSc2cc(C)c3ccccc3n2)ccc1OC(F)F 8825766 HVUNNFAHFJPZKV-UHFFFAOYSA-N 447.459 4.671 0 40 IJAB COc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccs1 9125958 LGOYIDNOXDBWTH-UHFFFAOYSA-N 448.573 4.686 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(Cl)c1OCC 9259889 CXWGIXGWJFSJMR-XNTDXEJSSA-N 441.933 4.515 0 40 IJAB CC1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)nc(N)c23)CO1 9282749 XBFLKIWPSSVNFH-UHFFFAOYSA-N 434.974 4.509 0 40 IJAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 9283776 SXAKIGBFONMMSL-LLVKDONJSA-N 441.500 4.881 0 40 IJAB Cc1ccc(Nc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCC5)s2)cc1 9507705 SUKXHVFLRAANQK-UHFFFAOYSA-N 427.580 4.669 0 40 IJAB CCCCCC(=O)Nc1ccc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1 9633294 LUDMQNHZVAFGGD-UHFFFAOYSA-N 428.838 4.922 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc(N2CCCC2=O)c1 9730025 PEACYMOZAJAEOP-UHFFFAOYSA-N 442.338 4.952 0 40 IJAB Cc1cc(CNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc(C)c1O 9984141 BKQGMSGBJSGTRD-UHFFFAOYSA-N 438.597 4.511 0 40 IJAB O=C(Nc1ccccc1)[C@H]1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1 11165723 XXQHERWZHXDJMQ-INIZCTEOSA-N 430.430 4.606 0 40 IJAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@]2(CO3)Nc3ccccc3-n3cccc32)sc1C 12086216 CCIUZTSTHILOQR-VWLOTQADSA-N 433.577 4.872 0 40 IJAB Cc1cc(-c2cc(=O)n(CC(=O)Nc3cccc(-c4ccc(C)o4)c3)nc2C(C)C)on1 12186762 SCTFOULIGHSWOK-UHFFFAOYSA-N 432.480 4.537 0 40 IJAB CCCOc1c(Cl)cc(C(=O)N2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1OC 12739706 FOIJDIHWKFOJLK-UHFFFAOYSA-N 445.943 4.881 0 40 IJAB O=C(Cn1ncc2ccccc2c1=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 12908684 FFXLBBXDEXDHSE-UHFFFAOYSA-N 438.512 4.826 0 40 IJAB Cc1c(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)[nH]c2c1C(=O)CC(C)(C)C2 13003731 LWFKFMKCVIMSFJ-KBPBESRZSA-N 428.602 4.665 0 40 IJAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cs1 13096578 UIJLNZITKUDXJZ-DFNIBXOVSA-N 440.565 4.883 0 40 IJAB CC(C)Cc1ccc([C@H](C)NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 13112427 VBIYVFHPBMAANO-INIZCTEOSA-N 445.489 4.774 0 40 IJAB CCCc1cc(=O)oc2c(C)c3c(cc12)CN(C1CCN(Cc2ccccc2)CC1)CO3 13609427 JMQMWOGPJFMOIW-UHFFFAOYSA-N 432.564 4.870 0 40 IJAB CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1 13810767 OPQARVUTIOVVNJ-SDHSZQHLSA-N 442.515 4.753 0 40 IJAB COc1ccc(CCNC(=S)Nc2ccc(Br)c(Cl)c2)cc1OC 13840890 PLFFXHZNBOEECB-UHFFFAOYSA-N 429.767 4.649 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15418694 UZBPTTYCOPBRHL-UHFFFAOYSA-N 446.878 4.786 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(C(C)C)cc2)cc1OCC 16753004 JZJVBXJLVKGRRI-UHFFFAOYSA-N 425.485 4.675 0 40 IJAB O=C(Cn1nc(-c2ccc(Cl)cc2)n(-n2cccc2)c1=S)Nc1ccc(F)cc1 16807140 XNKOOPKVFDCERV-UHFFFAOYSA-N 427.892 4.625 0 40 IJAB COc1cc(CN(C(=O)c2ccc(C(C)C)cc2)C2CCCCC2)ccc1OCC(N)=O 17102635 UQCJDZQFOICCGW-UHFFFAOYSA-N 438.568 4.658 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)COc2ccc3c(C)cc(=O)oc3c2)cs1 18235600 XLISZTDAKPCITQ-UHFFFAOYSA-N 432.501 4.501 0 40 IJAB Cc1ccc([C@@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)CC2)cc1 19135773 VRZCCJBMMAECDP-LSTHTHJFSA-N 434.506 4.830 0 40 IJAB Fc1ccc(C2=CCN([C@@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1 19371463 QAYFMBTUVCIBAD-DEOSSOPVSA-N 445.567 4.995 0 40 IJAB Cc1nc([C@@H]2CCCN2CCc2ccccc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 19696172 VBCKUXCECNLOAP-DEOSSOPVSA-N 444.554 4.783 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 20489207 GZSPFYOOEGRIHK-LBPRGKRZSA-N 449.787 4.599 0 40 IJAB CC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1 20611628 MXFYSMKRJKCVTF-HNNXBMFYSA-N 433.346 4.715 0 40 IJAB Cc1ccc(CN(C)C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 22428394 HMWGOKXINGEFMB-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB O=C(c1cccnc1Oc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 24355298 DAZLVYFXWSFRKY-UHFFFAOYSA-N 442.441 4.640 0 40 IJAB O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 24859566 PMDJTHCMAJLNQR-UHFFFAOYSA-N 437.805 4.958 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1C(=O)c1ccc(F)cc1 24993427 LWKRWEFCCWHBBX-UHFFFAOYSA-N 427.479 4.789 0 40 IJAB Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)Nc2ccc(F)cc2)c2ccccc2n1C 27564068 XGXJQDRYVUSJHN-VWLOTQADSA-N 427.479 4.810 0 40 IJAB COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)cc1OC(F)F 29606430 KNLYZHFWHZYFQC-UHFFFAOYSA-N 438.434 4.806 0 40 IJAB NC(=O)C1CCN(C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)c2cccs2)CC1 32907851 MWQLNNPFRHHXBK-HAVVHWLPSA-N 446.572 4.592 0 40 IJAB CCc1ccccc1OCc1nnc(SCc2cc(=O)c3cccc(F)c3[nH]2)n1CC 33067712 YFEWKIMLFFMTRO-UHFFFAOYSA-N 438.528 4.712 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)C1CCN(c2ncnc3c2oc2ccccc23)CC1 33290414 PGCOGTUIVFLAOJ-UHFFFAOYSA-N 434.927 4.605 0 40 IJAB O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccc(Br)c1 33739353 KEAVRLPURNKTQF-UHFFFAOYSA-N 438.778 4.830 0 40 IJAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc(C(=O)O)cc1 35647157 FNPAHNXULVIQJE-VGOFMYFVSA-N 426.803 4.949 0 40 IJAB O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)[C@H]1CC(c2c(F)cccc2Cl)=NO1 36615436 JOHPJOWTMUZHLG-QGZVFWFLSA-N 433.270 4.509 0 40 IJAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1ccc2ccccc2n1 40141398 GSTVWGXBNAMKHE-UHFFFAOYSA-N 425.414 4.632 0 40 IJAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1C1CCCC1 57584848 XXXFONKVVLABDK-DEOSSOPVSA-N 442.567 4.550 0 40 IJAB C[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccc2O)CC1 58123634 NRENEBHZGDGMTM-LBPRGKRZSA-N 428.747 4.502 0 40 IJAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1 58434847 XWKDQQVRUVBGJJ-UHFFFAOYSA-N 433.549 4.635 0 40 IJAB O=C(Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1)c1cccc2ccccc12 59167701 XXBCQLZSYNOEJF-JLPGSUDCSA-N 448.503 4.829 0 40 IJAB Cc1cc(F)ccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1C 67209327 NLWPAMPVBWXKGW-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(OCc2csc(C)n2)cc1 69626288 ZDEVGGKIPWUSRA-UHFFFAOYSA-N 426.538 4.710 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCN1C(=O)CCN(C)c1cccc(C)c1 72370333 DIOKCINBUBEPAJ-HXUWFJFHSA-N 449.620 4.629 0 40 IJAB COc1ccc(COCc2cccc(NC(=O)N3CC[C@@H](CN4CCCCC4)C3)c2)cc1 95946261 YVORLFCOUREFIT-QHCPKHFHSA-N 437.584 4.752 0 40 IJAB CC(=O)N1CCC2(CC1)C[C@@H](CC(=O)N[C@@H]1CCCc3ccccc31)c1ccccc1O2 96156852 MLMZAQQDVHZGOO-ZJSXRUAMSA-N 432.564 4.518 0 40 IJAB O=C(Nc1nc2ccccc2s1)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O 100906622 UDAOUOYTDMADRZ-UHFFFAOYSA-N 427.485 4.617 0 40 IJAB O[C@@H](COCC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 102429651 XGYSHEBVTIRMJH-NNTQFHGGSA-N 448.651 4.597 0 40 IJAB CC(C)C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccccc1 220002605 RUODFSIKQZAROX-HSZRJFAPSA-N 428.598 4.624 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220544595 KORKWWUWQOVCMI-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)N[C@@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 220681082 BRKWEZCGTOOPIK-XZOQPEGZSA-N 446.613 4.514 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222737345 JPBTVUYCXOQPGP-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225549596 XPFSOHAWRMBMBY-GOSISDBHSA-N 430.976 4.784 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 225639621 QYNAMMURKGNPBC-UZLBHIALSA-N 434.939 4.580 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCCC3)n2)cc1 225943290 IDAHQOHINKHIHQ-UHFFFAOYSA-N 438.645 4.642 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CN(C(=O)c3ccncc3)CCO2)n1 257275365 NPAGKWBIDQTUKH-QFIPXVFZSA-N 441.453 4.608 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)Oc3cccc(F)c3)CC2)n1 257291302 QGLCGMBPRMVABF-CUWPLCDZSA-N 448.542 4.844 0 40 IJAB CCN(C(=O)CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)c1cccc(C)c1 257340022 ZEDWNDKIEGEWLB-SFHVURJKSA-N 436.577 4.968 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NCCCN2c3ccccc3C[C@H]2C)cc1Cl 260735446 IJVSJVRKGXYFRZ-OAHLLOKOSA-N 431.989 4.644 0 40 IJAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cccc4ccccc34)C(=O)O)n[nH]2)c1 408630684 ADFOPRAWSHMVRV-NDENLUEZSA-N 433.489 4.860 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 408671163 KBJGNVQKHRQOIP-RXOWOHSCSA-N 440.543 4.621 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)cc2C)N[C@@H]1c1ccccc1 408988091 GWEAZYWTWPXIKI-JOCHJYFZSA-N 437.565 4.513 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c(C)cc1OC 409042170 BSQLYDRIBLSOBB-STZFKDTASA-N 427.522 4.826 0 40 IJAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409228768 DUOZZTUJSISNBE-VCHYOVAHSA-N 425.897 4.805 0 40 IJAB Cc1cc(NC(=O)N2CCCCC[C@@H]2c2noc(C(C)C)n2)nn1-c1cccc(F)c1 502173374 KAJRLXQUUZGUJZ-GOSISDBHSA-N 426.496 4.975 0 40 IJAB CN(CCC(F)(F)F)[C@H](CNCc1cc(-c2cccnc2)n[nH]1)c1ccc(Cl)cc1 551581809 OZGKSMFVQWJMSW-HXUWFJFHSA-N 437.897 4.840 0 40 IJAB Cc1cccc(-n2ncc(NC(=O)c3ccccc3OCCN3CCCC[C@H]3C)c2C)c1 1585727539 BUAOWMXLKVAZAA-HXUWFJFHSA-N 432.568 4.995 0 40 IJAB Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 930578 USDSLKAAORBFFN-UHFFFAOYSA-N 435.940 4.901 0 40 IJAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2151981 JVSGGFUSVMNQTN-FQEVSTJZSA-N 437.492 4.719 0 40 IJAB biogenic CCc1ccc(CN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 2382017 YXZIUBPXVAYUEU-AIIPKAINSA-N 439.621 4.776 0 40 IJAB COC(=O)c1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 4836006 ZGQZHPDHUDOOLH-UHFFFAOYSA-N 425.550 4.742 0 40 IJAB Cc1cc(C(=O)CSc2nnc(CN3CCCC3)o2)c(C)n1CCC1=CCCCC1 8076203 GEBPJUSCYIUFFK-UHFFFAOYSA-N 428.602 4.949 0 40 IJAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N(Cc1cccnc1)c1ccc2c(c1)OCO2 8825424 OJUVKUPUFPXJGJ-UHFFFAOYSA-N 438.487 4.720 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(N2CCCS2(=O)=O)cc1 8879099 PCIVBRQYWRFHPQ-UHFFFAOYSA-N 449.557 4.756 0 40 IJAB COc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 9064946 ICNIJYPTYJFYLC-UHFFFAOYSA-N 447.310 4.550 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2nc3ccccc3s2)c1 9377825 PEWITJVVWKNFOT-UHFFFAOYSA-N 444.560 4.928 0 40 IJAB O=C(OCc1cc(=O)oc2cc(Br)ccc12)c1cccc(OC(F)F)c1 9395923 GMQXLRMDDXLWMI-UHFFFAOYSA-N 425.181 4.514 0 40 IJAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 9665493 VPQBMHURCOITJC-UHFFFAOYSA-N 445.386 4.772 0 40 IJAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 9707776 NEDOGJWVTRWFDN-UHFFFAOYSA-N 426.563 4.735 0 40 IJAB O=C(c1cccs1)N1CCN(C(=O)[C@@H]2CCCC[C@@H]2c2nc3ccccc3s2)CC1 9712111 RIKRWRYSEIRTES-DLBZAZTESA-N 439.606 4.616 0 40 IJAB O=C(CSc1nnc2ccc(-c3ccccc3)nn12)Nc1ccccc1C(F)(F)F 9829034 BAARUZOBSQOCDN-UHFFFAOYSA-N 429.427 4.541 0 40 IJAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 9886196 MSJOTVHNMKQUGP-OQLLNIDSSA-N 436.533 4.765 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)CC1 9991436 OYIMHOHQAJGCTC-QHHAFSJGSA-N 446.330 4.899 0 40 IJAB CC(C)CC(=O)Nc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 12525813 BVUOVROWBZFVHG-UHFFFAOYSA-N 447.301 4.513 0 40 IJAB O=C(N[C@H]1CCSc2c(F)cccc21)c1ccc(NS(=O)(=O)c2cccs2)cc1 12548631 ZFGWMVMZAGEGIZ-KRWDZBQOSA-N 448.566 4.655 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)c1csnn1)c1ccccc1C 12868214 RLABDVAQKNGKNX-NRFANRHFSA-N 436.581 4.848 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 12998941 AGEUDPKPFQRHAH-RTBURBONSA-N 446.547 4.587 0 40 IJAB CCCCC1CCC(C(=O)Nc2cc(=O)n(-c3ccc(C)cc3)nc2C(=O)OCC)CC1 13010267 WBYNNKLHJMWRJZ-UHFFFAOYSA-N 439.556 4.653 0 40 IJAB Cc1nc(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c2c(C)c(C)sc2n1 13114260 MFBSFYQNPBYRGG-UHFFFAOYSA-N 437.594 4.553 0 40 IJAB O=C([C@H](Sc1ncnc2c1cnn2-c1ccccc1)c1ccccc1)N1CCCCC1 13117954 LLUGWEJSKJXBFX-OAQYLSRUSA-N 429.549 4.661 0 40 IJAB O=C(N[C@H]1CCSc2ccc(F)cc21)c1nn(Cc2ccccc2)c(=O)c2ccccc12 13164722 NNQSDURDLBJYFK-NRFANRHFSA-N 445.519 4.551 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(-n3ccnc3)cc2)c(OC)c1 14094553 BMOZCIRCVYHVDT-XMMPIXPASA-N 426.476 4.661 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](NCc1ccc2c(c1)OCO2)c1ccccc1 16045339 YUKDZJACLOCLAY-NRFANRHFSA-N 428.410 4.904 0 40 IJAB CCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1 16611362 BXZDUXVDGNVQCI-QGZVFWFLSA-N 442.781 4.941 0 40 IJAB CC(=O)O[C@@H](COc1ccc(N(C)C(C)=O)cc1)Cn1c2ccccc2c2ccccc21 16890338 OIOSADXFLGHWFY-JOCHJYFZSA-N 430.504 4.788 0 40 IJAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c3ccnc(Cl)c32)cc1 19556650 XHNUTFIUDGDOBL-UHFFFAOYSA-N 437.858 4.707 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccccc2)nc2c1CC(=O)N2CC1CCCCC1 19740322 ZEUWQMNBJMTNCM-JOCHJYFZSA-N 432.568 4.622 0 40 IJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20037222 CDPUMOGWEHYUQW-JOCHJYFZSA-N 444.597 4.664 0 40 IJAB COc1cccc(CNC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)c1 20274298 PXQBCHMSOWKILC-NRFANRHFSA-N 448.910 4.987 0 40 IJAB Cc1nc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)sc1-c1ccccn1 23499868 CIVBPAQYMBQIJZ-SFHVURJKSA-N 448.573 4.555 0 40 IJAB Cc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 28208682 QAHDSBCUSSEJTH-UHFFFAOYSA-N 434.561 4.708 0 40 IJAB COc1cc2sc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)nc2cc1Cl 32126292 JZDTZEUQGDEGBV-UHFFFAOYSA-N 435.958 4.872 0 40 IJAB Cc1c(-c2ccccc2)nn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1 35684858 ZPSQVDLRZKQAFA-MRXNPFEDSA-N 430.386 4.929 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(OC)cc3)cnc2c1-c1ccc(Cl)cc1 38829783 ZPEPVKRGNRMHIN-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB C[C@H](NC(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1)c1ccccc1 40142834 MIGDILZCNYANGJ-AWEZNQCLSA-N 427.298 4.810 0 40 IJAB O=C(NCCCn1ccc2ccccc21)C1CCN(C(=O)c2cccc3ccccc23)CC1 49590053 JGBBJSKRHNDVMT-UHFFFAOYSA-N 439.559 4.853 0 40 IJAB C=Cc1ccc(CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)cc1 67260200 ZRHARQBCESDUDT-UHFFFAOYSA-N 429.954 4.871 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)CCOc3cccc(F)c3)C2)n1 72376669 CJEICIMBUYECNJ-HXUWFJFHSA-N 448.542 4.524 0 40 IJAB Cc1ccc(NC(=O)CN2CCC(N(C)Cc3cccc(C(F)(F)F)c3)CC2)c(C)c1 84133385 YGHOYUXPBHHCRR-UHFFFAOYSA-N 433.518 4.857 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(Cl)c1)S(C)(=O)=O 222508878 YIWFWNSLSMUOPX-UHFFFAOYSA-N 430.913 4.780 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 222652197 XOZWRNFAZMKUDA-OAQYLSRUSA-N 434.552 4.530 0 40 IJAB COc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NC(C)(C)C)cc1 223083071 MVXGFDYVRXGBHT-IBGZPJMESA-N 448.563 4.559 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)c(C)c1 223116753 NMSTWRQHKNRGFF-SANMLTNESA-N 428.576 4.622 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223978819 RQPRDECLXBTWHP-QGZVFWFLSA-N 442.968 4.892 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224016073 NPPPRXYYABEXGZ-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccccc3F)c2)cc1 224104901 MNUACQGLMAFPAJ-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 224307694 XBTIQPQIBGLSTP-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224551749 DQFSJPDHAUXZSU-QFIPXVFZSA-N 430.589 4.639 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 224997499 GURLXSBHZJKWAV-HXUWFJFHSA-N 438.612 4.869 0 40 IJAB COC(=O)c1cc(NC(=S)NCCSCc2cccc(Cl)c2)ccc1Cl 225299967 NJMXITYNNQBVOU-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 225382371 KCGGBUYXKIDSSQ-XMMPIXPASA-N 440.584 4.531 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225553688 HXWJCAZRCWOWND-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 225660155 NGIPAFMTEAVFEF-WMZHIEFXSA-N 442.575 4.852 0 40 IJAB O=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1)c1cc(-c2ccc(F)cc2)c[nH]1 225756262 LVIXZMKPZQWQIQ-UHFFFAOYSA-N 435.528 4.671 0 40 IJAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCCN(Cc2ccccc2)C1 225902209 BMVHSNLKXVZXQP-FQEVSTJZSA-N 436.987 4.719 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 225980884 QLLBGCBZCFQADH-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB Cc1ccn2cc(C(=O)N3CC[C@@H](c4c(C(=O)NC(C)C)sc5ccccc45)C3)nc2c1 257201279 AGZVQCQXBNAHJU-QGZVFWFLSA-N 446.576 4.625 0 40 IJAB CC(=O)N[C@]1(C)C[C@H](c2cccc(OCCCN3CCCC3)c2)O[C@@H]2C[C@H](C)CC[C@H]21 257269608 MQRCLXISWUALEB-LFCPLDRDSA-N 428.617 4.712 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 306139802 UAZCCXSKVAJDPY-UHFFFAOYSA-N 441.922 4.830 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 408645688 ALJYKLXHVUOUBI-FHQLIMNDSA-N 425.912 4.675 0 40 IJAB Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2C=O)c(C)c1 409267832 WMQCPYXTXJRIHN-UHFFFAOYSA-N 441.119 4.658 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccccc2O)c(C)c1 409412471 NHWBGEPFSHHPOU-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB Cc1cc2cc(CNC(=O)CC(C)CC(=O)NCc3ccc4[nH]c(C)cc4c3)ccc2[nH]1 561459151 PZKXWASBGCUVMK-UHFFFAOYSA-N 430.552 4.615 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(C(=O)CCn4ncc5ccccc54)CC3)n2)s1 585262615 IOMYCTQNMGDXJZ-UHFFFAOYSA-N 446.580 4.736 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccncc1)c1cc(O)nc2ccc(Br)cc12 606163622 IEKYTWIUPURRBM-OAQYLSRUSA-N 434.293 4.617 0 40 IJAB Cc1ccc2oc(CN(Cc3ccco3)C(=O)c3cncc(-c4cnn(C)c4)c3)cc2c1 606856280 XTLXUYXPDKZMBO-UHFFFAOYSA-N 426.476 4.972 0 40 IJAB Clc1cc(Cl)cc(-c2nnc3ccc(N4CC[C@]5(CNc6ccccc65)C4)nn23)c1 683460048 ZOUYKYFBXDYPQX-QFIPXVFZSA-N 437.334 4.672 0 40 IJAB C[C@@H](COCc1ccccc1)Cn1c(-c2ccc[nH]2)nnc1N1CC(C)(C)OC(C)(C)C1 1541887110 CYJDDAONBUDEOE-LJQANCHMSA-N 437.588 4.520 0 40 IJAB CC(C)(C)c1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)COc2ccc(Cl)cc2Cl)nn1 1776009894 XOLWDUQNALXTDA-XYPWUTKMSA-N 437.371 4.656 0 40 IJAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ncc(C)s1 686601 VMZKXZQFECJGKK-UHFFFAOYSA-N 445.614 4.805 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C 862213 PWDQQOIGNQFRKM-UHFFFAOYSA-N 431.359 4.538 0 40 IJAB O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc(-c3cccc(Cl)c3)nn12 2384422 BXHLMCJCAZMHOF-MOSHPQCFSA-N 431.904 4.811 0 40 IJAB O=C(COC(=O)c1cccc(I)c1)c1ccc(-c2ccccc2)cc1 2593161 FZELUFUNRJLNPR-UHFFFAOYSA-N 442.252 4.998 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)cc12 2632258 PTLXXNXRIAWYKE-UHFFFAOYSA-N 443.887 4.983 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 2648039 ZAGMJXTWXWQYKQ-UXHICEINSA-N 444.531 4.598 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 2704261 ZEBFXNSYTYTNHG-QFIPXVFZSA-N 447.874 4.906 0 40 IJAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2704277 IOFIUMTZWYNTOY-QFIPXVFZSA-N 447.874 4.906 0 40 IJAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3cccc(C(F)(F)F)c3)C2=O)cc1 8400776 UKXXVXURDCEXBG-DEDYPNTBSA-N 425.410 4.897 0 40 IJAB CCc1ccc([C@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789222 DXLRHAQUORYXON-DFHRPNOPSA-N 443.591 4.808 0 40 IJAB biogenic CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc2Oc2ccccc21 8961133 BCSCMGGMBWAFMG-UHFFFAOYSA-N 430.432 4.538 0 40 IJAB CCc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1 9197101 PNTXWNUXXXUDNC-UXHICEINSA-N 441.988 4.763 0 40 IJAB COc1ccc(NC(=O)Cn2c([C@H](C)Oc3ccccc3)nc3ccccc32)cc1OC 9255097 AHVMAHGDXAUEEK-KRWDZBQOSA-N 431.492 4.832 0 40 IJAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9349185 WIJPMGFMBJFVNW-JLHYYAGUSA-N 447.560 4.679 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccnn2C2CCCC2)[C@@H]1c1ccc(OC)cc1 9463365 KEFWOKCAQOPUPN-QPPBQGQZSA-N 438.572 4.725 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9545155 DXITXTGEILQHAY-UHFFFAOYSA-N 445.972 4.567 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)c1 9594024 BLUIYMDMDOBHJX-UHFFFAOYSA-N 435.553 4.919 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1 9619546 DAZIIYRXKGQZFV-UHFFFAOYSA-N 447.564 4.782 0 40 IJAB COCCCn1c(SCc2cc(C)on2)nc2sc(-c3ccccc3)cc2c1=O 9684193 BCFNAVRZZUAXJD-UHFFFAOYSA-N 427.551 4.750 0 40 IJAB CC1=Nc2ccccc2N=C(NC(=O)CSc2nc(C)cc(C)n2)[C@@H]1c1ccccc1 9698448 DVHOIEYTNIOVGL-QFIPXVFZSA-N 429.549 4.922 0 40 IJAB Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 9824013 LCJWPECXMOUHBI-UHFFFAOYSA-N 425.275 4.648 0 40 IJAB O=C(Oc1coc(CSc2ncccn2)cc1=O)C1(c2ccc(Cl)cc2)CCCC1 9829299 QCYXMAQWGGTATD-UHFFFAOYSA-N 442.924 4.793 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1C 10220786 CUCLLFYBBWLNJN-UHFFFAOYSA-N 426.563 4.759 0 40 IJAB C[C@H]1Cc2nc(SCC(=O)c3ccc(Cl)cc3)n(Cc3ccccc3)c(=O)c2S1 11726643 YIQGLYJTCYJFNI-AWEZNQCLSA-N 442.993 4.957 0 40 IJAB CN(C)c1ccc(CC(=O)N2CCC[C@H](c3nc4ccccn4c3NC(C)(C)C)C2)cc1 12088131 PSIXLHYYFGUKDW-FQEVSTJZSA-N 433.600 4.559 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cc1Cl 12113185 PWXPXWDAOJWBMV-UHFFFAOYSA-N 427.957 4.545 0 40 IJAB Cc1ccc2nc(CNc3cc(C(F)(F)F)ccc3OCC(F)(F)F)cc(=O)n2c1 12526841 OHMYXTRGIOMZFJ-UHFFFAOYSA-N 431.336 4.575 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1csc(-c2ccccc2)n1 12989049 POEDGJOLPJVXHZ-UHFFFAOYSA-N 433.455 4.930 0 40 IJAB COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cc(C)ccc1C)CC[C@@H](C)C3 13115870 XSXPCAHBBMDPIO-HIFRSBDPSA-N 442.606 4.842 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N(C(C)C)C(C)C)n12)CC[C@H](C)C3 13499816 BKIFWFLOGJATLG-AWEZNQCLSA-N 445.658 4.764 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccncc1 13513072 AHMUYEQPRNLWMP-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(F)c(Cl)c1 13579643 HRUOCXQRIUZTNZ-IAGOWNOFSA-N 444.915 4.666 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccc(F)cc4F)ccc32)cc1 13583705 VZDJOUADBJPVSR-UHFFFAOYSA-N 442.487 4.667 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716674 IFDUKNIRRSRJNC-SFHVURJKSA-N 429.369 4.794 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)N1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1 13983805 UUUNLRDBPNBVKQ-PWHKKFIBSA-N 429.347 4.781 0 40 IJAB CCOc1cc2c(cc1CN(Cc1ccncc1)C1CC(C)(C)NC(C)(C)C1)OCO2 13992719 ARXXBGNMMSUIPQ-UHFFFAOYSA-N 425.573 4.520 0 40 IJAB C[C@@H](NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(Cl)cc1Cl 15760461 RZKZKKDXSQLTON-GFCCVEGCSA-N 435.332 4.533 0 40 IJAB CSc1cccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)c1 15865470 YLEBVKKZRHINIQ-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)c2ccccc2)nc2cc(C(=O)O)ccc2c1=O 16043990 HWNQKIVIBWLYJL-INIZCTEOSA-N 444.512 4.756 0 40 IJAB COc1cc(C(=O)N2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)ccn1 19452075 DECRPMVBDQZMGO-AWEZNQCLSA-N 448.445 4.788 0 40 IJAB CCN(Cc1ccccc1)[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1C1CCCC1 19526633 SABSUWGCMZRQHV-DEOSSOPVSA-N 442.567 4.550 0 40 IJAB COc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(-c4ccccc4)cc3)CC1)C[C@H]2O 19563045 KWJNFTLACQOOPU-CLJLJLNGSA-N 445.559 4.746 0 40 IJAB COc1cccc(CC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccc(Cl)cc3)o2)c1 20274151 FHWQIWIGEHBILZ-QFIPXVFZSA-N 433.895 4.847 0 40 IJAB COc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1 20841321 OZARKGIVYSABIS-UHFFFAOYSA-N 449.601 4.736 0 40 IJAB CCOc1cc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1OC(F)F 21705588 DVUKQWFREQQGRX-WGLAMXGCSA-N 445.462 4.835 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 22316999 ZGMCMLHOTWILSJ-VWLOTQADSA-N 448.588 4.693 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 22428342 FUEFIGMXHLGPFO-GOSISDBHSA-N 442.968 4.721 0 40 IJAB COc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2NCc2ccc(F)cc2)cc1 22574223 VCLGDUUWJVJCNK-UHFFFAOYSA-N 440.471 4.967 0 40 IJAB COc1ccc(CN(C)C(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)cc1F 24731982 NACMLLRGCPBJAT-UHFFFAOYSA-N 439.556 4.650 0 40 IJAB COc1cccc(NC(=O)[C@H](N[C@@H](C)c2ccc(-n3ccnc3)cc2)c2ccccc2)c1 24984883 NAVMWSPOZJOVBZ-UQBPGWFLSA-N 426.520 4.912 0 40 IJAB C[C@H](SCCC(=O)Nc1ccccc1Cl)c1nc(N)nc(Nc2ccccc2)n1 27189065 PSKCTHHIMTWDIM-ZDUSSCGKSA-N 428.949 4.674 0 40 IJAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1cccs1)c1ccccn1 27794868 FXOUIWZWJHOCAA-UHFFFAOYSA-N 441.306 4.859 0 40 IJAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(SCc2cn3ccccc3n2)cc1 30893917 SVVVLSSPMYOKFW-UHFFFAOYSA-N 431.517 4.628 0 40 IJAB CC(C)Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccco1 32691751 JDHODTVDUFSJGS-UHFFFAOYSA-N 437.550 4.709 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1 32808867 BOYIYBUYEJTCNX-UHFFFAOYSA-N 429.499 4.515 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](Sc1nc2sccc2c(=O)[nH]1)c1ccccc1 32865458 ZATDEPCSHDJITK-SFHVURJKSA-N 437.546 4.855 0 40 IJAB CCOc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1 35429433 ZUOBFWYWEAHMHD-UHFFFAOYSA-N 435.505 4.539 0 40 IJAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 38830724 JKANFVCGRMDJDH-XMMPIXPASA-N 440.031 4.854 0 40 IJAB COc1ccc(Cc2nnc(NC(=O)Cc3csc(-c4ccccc4F)n3)s2)cc1 40283950 RWFNHWQGYRYGTP-UHFFFAOYSA-N 440.525 4.581 0 40 IJAB Cc1nc(/C=C/C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cs1 48324220 QDFNRKKMDNGBGB-MDZDMXLPSA-N 428.355 4.851 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1 57317116 CTOPUTYVWZTKLT-UHFFFAOYSA-N 446.016 4.766 0 40 IJAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c1 57317146 ZJENPGNKIAYMSA-UHFFFAOYSA-N 437.584 4.813 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N[C@@H]3CCc4ccccc43)nc3ccsc3c2=O)c1 57487482 KNAOANHZJHQRGY-LJQANCHMSA-N 447.585 4.651 0 40 IJAB CN(C(=O)c1cccc(NC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1)c1ccccc1 69946549 SFLQXCDXDOJCIY-QHCPKHFHSA-N 433.483 4.708 0 40 IJAB O=c1c2sccc2nc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1 71327557 YESGFIJOVCDQLT-UHFFFAOYSA-N 430.501 4.956 0 40 IJAB CCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 71761864 BJFDPSORGWNETI-UHFFFAOYSA-N 438.519 4.586 0 40 IJAB CCOCc1ccc(C(=O)NCc2cccc(-c3n[nH]cc3-c3ccncc3C)c2)cc1 72344995 NBKHOXASMFJGSP-UHFFFAOYSA-N 426.520 4.914 0 40 IJAB O=C(Cc1ccccn1)N1CCC[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72358866 NRMHYVBVUYRZPM-QGZVFWFLSA-N 426.442 4.506 0 40 IJAB C[C@@H](C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 100789181 NLJKTOFSZHHYJC-RYRKJORJSA-N 445.950 4.886 0 40 IJAB biogenic COc1cc(Cl)c(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 106782803 IXLCLEQFJHHNSU-ODLFYWEKSA-N 433.913 4.781 0 40 IJAB O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccnc2ccccc12 215738224 FTFCEQJNBYGLQV-XDJHFCHBSA-N 428.879 4.944 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)c(C)c1 219636686 CANGUUCBGDNQJR-OAQYLSRUSA-N 437.005 4.771 0 40 IJAB CCc1ccc(NC(=O)[C@@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220701261 VOQCNUAUKNGZDV-GOSISDBHSA-N 429.369 4.739 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 222727282 OSMGLYFYBXDFIW-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 223224867 FHNICDVJUVRNAG-MHZLTWQESA-N 442.603 4.931 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223817983 LGFMENJLIZXENT-OAQYLSRUSA-N 436.930 4.884 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 224528141 HLXFBWPYVYSDJX-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2C)S(C)(=O)=O)cc1 224643523 LGJAYMKHJJFUOG-FQEVSTJZSA-N 430.614 4.907 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224787427 WGTFRYJGPUANRZ-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2cccc(C)c2)cc1NC(C)=O 224983482 COOSPEDKKRJYTA-QHCPKHFHSA-N 440.590 4.743 0 40 IJAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1 225590845 MOIQMSHSUMSASW-UHFFFAOYSA-N 443.013 4.929 0 40 IJAB C[C@H](O)c1ccc(C2(CNS(=O)(=O)c3ccc(C(F)(F)F)cc3)CCCC2)s1 225684220 LASLSOXEOPHZRK-ZDUSSCGKSA-N 433.517 4.611 0 40 IJAB CC(C)Oc1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 225826186 VDLHHKUZQSESML-UHFFFAOYSA-N 447.358 4.773 0 40 IJAB c1cnc(Oc2cccc(CN3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)c2)nc1 257225971 FIQBKIVNGBQBPO-QFIPXVFZSA-N 426.520 4.508 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1NC(=O)c1cccc(Cl)c1 408555161 FAYYHSLOPHTJJO-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc4c(c3)oc3ccccc34)CC2=O)c1 408686239 RBGJDOBHBOJIFL-OAHLLOKOSA-N 430.460 4.595 0 40 IJAB CCC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1OC 408699578 XYXVUONGSUQHBJ-UHFFFAOYSA-N 426.494 4.637 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 408702095 BTWFCJBVTFXETO-IBGZPJMESA-N 438.549 4.819 0 40 IJAB COc1ccc(-c2nnc(CN(C)C(=O)C(c3ccccc3)c3ccccc3)o2)cc1OC 408714245 MBJCUJNMQPESMS-UHFFFAOYSA-N 443.503 4.544 0 40 IJAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409244366 BOLZDKKAWIPRDP-BKQORJHRSA-N 428.916 4.927 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2CC)cc1 409338184 FLCQRPLUVXEYFD-UHFFFAOYSA-N 428.533 4.618 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@@H]2CN(C(=O)CCc3ccc(N(C)C)cc3)CCO2)n1 2037834636 XMGWFYCVWCIOPZ-SANMLTNESA-N 429.564 4.656 0 40 IJAB CCOC(=O)c1ccc(Nc2nnc(-c3cc4cccc(OCC)c4oc3=O)s2)cc1 856300 CVBIVCXQEWTLKO-UHFFFAOYSA-N 437.477 4.631 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1 997533 LMWSKJYQXXBDRR-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB O=C(O)c1ccccc1NC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12 1009151 TVBUDTLKKNCTRP-UHFFFAOYSA-N 427.485 4.727 0 40 IJAB COc1ccc(CNC(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)cc1 1329715 QEJSISCIUZYHJV-UHFFFAOYSA-N 432.549 4.659 0 40 IJAB CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1NCc1ccccc1OC 1341172 LWZXFWINYPALGO-UHFFFAOYSA-N 432.524 4.905 0 40 IJAB CC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(F)c4)C3)n2)cc1 1359983 HMCZWBZJTMHSMU-GOSISDBHSA-N 429.517 4.567 0 40 IJAB Cc1nc2ccc(NC(=O)CCc3ccccc3)cc2c(=O)n1Cc1ccc(Cl)cc1 1363163 YICTUZZQWUIKOF-UHFFFAOYSA-N 431.923 4.978 0 40 IJAB CCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4 2271798 OUTRWAFAGPSIPX-UHFFFAOYSA-N 440.594 4.875 0 40 IJAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(Br)cc1 3234903 YIRFWXPRSLSSNZ-UHFFFAOYSA-N 439.335 4.914 0 40 IJAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)n2N)cc1 3278695 QHIGDCUUZLQUTE-QGZVFWFLSA-N 445.548 4.879 0 40 IJAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(C)n1C[C@@H]1CCCO1 3384737 NPVOVGIGPQEZRK-FQEVSTJZSA-N 436.581 4.717 0 40 IJAB CCCCn1c([C@@H](C)Oc2ccc(Cl)cc2Cl)nc2cc(S(N)(=O)=O)ccc21 6488864 FSYLYSSBGQSPHH-GFCCVEGCSA-N 442.368 4.931 0 40 IJAB Cc1c(CCC(=O)NC[C@H]2CCCO2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 8791585 FHXVQQUNNVGCTH-GOSISDBHSA-N 431.488 4.742 0 40 IJAB biogenic CN(C(=O)CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C1CCCCC1 8801946 IOZDANKKISHPMB-JOCHJYFZSA-N 446.576 4.542 0 40 IJAB CCn1c(SCC(=O)c2cc(OC)c(OC)c(OC)c2)nnc1-c1ccc(Cl)cc1 8876622 AEIKAEJWVKLGTJ-UHFFFAOYSA-N 447.944 4.619 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N[C@H](C)c2cccc(Cl)c2)cc1 9125262 HWTVPPFCXWBLDQ-QGZVFWFLSA-N 435.907 4.914 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)c2ccc(OC(F)F)cc2OC(F)F)n1C 9591983 JAWHUBSSPSHQRW-UHFFFAOYSA-N 445.394 4.561 0 40 IJAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 9665065 UPIRTYMMWKDGOZ-LJQANCHMSA-N 443.576 4.916 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)OCC(=O)c1ccc[nH]1 9672147 IRTVYKPEDZHQAR-UHFFFAOYSA-N 439.924 4.584 0 40 IJAB Cc1ccc(C(=O)n2nc(NCc3ccc(F)cc3)nc2NCc2ccc(F)cc2)cc1 9907517 CTGUHBSDBLOKGQ-UHFFFAOYSA-N 433.462 4.777 0 40 IJAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1 9934287 WUZGKWWXHRITTC-NRFANRHFSA-N 433.533 4.677 0 40 IJAB Cc1ccc(Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(Br)ccc32)cc1 9935558 KPQAATYWDHPINN-UHFFFAOYSA-N 427.342 4.788 0 40 IJAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)Nc1ccc(I)cc1 11328359 BUYQQKCVJCSEIZ-UHFFFAOYSA-N 436.224 4.657 0 40 IJAB COc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1 12140947 LBSKFPYSTWZERG-UHFFFAOYSA-N 448.386 4.666 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)CC3CCCCC3)cc2)on1 12159200 VHQAVQRNVWIICH-UHFFFAOYSA-N 433.556 4.760 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1SC[C@@H]1CCCO1 12615997 RYJOQZACRIBQMT-NRFANRHFSA-N 435.593 4.749 0 40 IJAB COc1cccc([C@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)N(C)C)c1 12768009 XPSBKUPNAUWUAT-QFIPXVFZSA-N 446.576 4.642 0 40 IJAB C[C@@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N(C)Cc1ccc2c(c1)OCCO2 12913583 QNMQBNKPYKPMDI-ZDUSSCGKSA-N 439.562 4.677 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(C)cc1C)CC2 12939580 UKJHNUDHLICREK-RUZDIDTESA-N 436.577 4.968 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1 12940185 HNEORLITIXZMKR-QGZVFWFLSA-N 436.817 4.932 0 40 IJAB C[C@H](NC(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc2c(c1)CCCC2 13112212 USQAHHWUTJFXTE-KRWDZBQOSA-N 443.576 4.664 0 40 IJAB Cc1ccc2c(c1)C(=O)C[C@@H]([C@@H]1CCCN(C(=O)c3ccc(Cc4c(C)noc4C)o3)C1)O2 13227507 LFPCSCJBSKYSGV-CJAUYULYSA-N 448.519 4.670 0 40 IJAB O=C(COc1ccccc1)NC1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 13565478 CYLDYCFULZQQKH-UHFFFAOYSA-N 427.957 4.628 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1C 13841880 DVQQWGZJHBUHHT-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019376 WEMUVMWYZGCWLP-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Cl)c(Cl)c1 14291338 MCOGPLGLKQSWGF-UHFFFAOYSA-N 434.308 4.729 0 40 IJAB CN(CCCNC(=S)Nc1ccc(Cl)cc1)C(=S)Nc1ccc(Cl)cc1 16188536 TVZNDEIPVNMZOI-UHFFFAOYSA-N 427.426 4.999 0 40 IJAB COc1ccc(C[C@H](N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccc(OC)cc2)cc1 16694979 OIVBKIFJXRMZRF-XDHUDOTRSA-N 429.520 4.575 0 40 IJAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2ccc(C(C)C)cc2)cc1 17097986 SSGDQADNSVBENU-UHFFFAOYSA-N 432.520 4.994 0 40 IJAB C[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCc1cccs1 21674853 RLHPFXIPVVESKX-GFCCVEGCSA-N 427.576 4.510 0 40 IJAB CC[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 22335085 MLZFORILBRSELL-IBGZPJMESA-N 443.396 4.644 0 40 IJAB COc1cccc(CNC(=O)Nc2ccc(C)c(NC(=O)NCc3cccc(OC)c3)c2)c1 22386098 CXWWOCSNLYGFHI-UHFFFAOYSA-N 448.523 4.656 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCC(C)CC3)cc2)CC1 22524475 HWUVVDYTQPDXKR-UHFFFAOYSA-N 426.004 4.843 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(NC(=O)c3ccco3)s2)c(OC)c1 23699262 KKJXJCKTQBJUFJ-INIZCTEOSA-N 426.494 4.588 0 40 IJAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)cc1Cl 27546225 RZPRPYMUZIADRW-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NC[C@@H](c1cccs1)N1CCOCC1 29843209 ANQYZIWKGLBVNK-YXMMZVCTSA-N 444.906 4.623 0 40 IJAB Cc1ccc(N(CCCC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1C 30849264 XMRNDOPNQNJNHD-HSZRJFAPSA-N 430.614 4.753 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 30943825 LHOSOUGOSXVPNS-GOSISDBHSA-N 429.402 4.799 0 40 IJAB Cc1cc(Br)cc(C)c1OCC(=O)Nc1nnc(SC2CCCC2)s1 32501691 GNLBHGTZTBKQAS-UHFFFAOYSA-N 442.404 4.970 0 40 IJAB CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(c2cc(Cl)ccc2C)CC1 32642893 MMWAPRKNSFNBGS-UHFFFAOYSA-N 438.959 4.712 0 40 IJAB COc1ccc(-c2cc(C(F)F)nc(NCc3cnn(-c4ccccc4)c3)n2)cc1OC 36618638 AAORTPOZKQUMHG-UHFFFAOYSA-N 437.450 4.896 0 40 IJAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1OC 39753438 ZTQLNAOYEXKDMK-UHFFFAOYSA-N 445.003 4.708 0 40 IJAB Cc1cc(C)c2nc(NC(=O)Cc3csc(NC(=O)c4ccoc4C)n3)sc2c1 40128355 ZBRDDQLXKNLUPW-UHFFFAOYSA-N 426.523 4.705 0 40 IJAB NC(=O)COc1cc(-c2ccc(Cl)cc2)nc2ccc(NC(=O)c3cccc(F)c3)cc12 44167088 GCVITVBAYNXIQW-UHFFFAOYSA-N 449.869 4.811 0 40 IJAB COc1ccc([C@@H]2CC(O)=Nc3c2cnn3Cc2ccccc2Cl)c(OC)c1OC 49547323 JLRQOYKWHSFPRA-HNNXBMFYSA-N 427.888 4.734 0 40 IJAB Cc1ccccc1-c1cc(NC(=O)c2ccccc2)n(CCOC(=O)c2ccccc2)n1 58404257 QIPZSDUZDRAVQE-UHFFFAOYSA-N 425.488 4.968 0 40 IJAB CN(c1ccsc1C(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1 67245620 KHUJEOZDIFBQRI-UHFFFAOYSA-N 442.896 4.757 0 40 IJAB Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCCC4)cnc4ccc(F)cc34)CC2)c1 67287978 BEFUOUNWGIICQL-UHFFFAOYSA-N 432.543 4.553 0 40 IJAB CCOc1cc(C(=O)OC)cc(NC(=S)Nc2cc(Cl)ccc2OC)c1OCC 71761627 WYRXAAQGZANITJ-UHFFFAOYSA-N 438.933 4.742 0 40 IJAB CC[C@@]1(C)CCCN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)C1 72304372 HKBGKNRWSIXNFC-QHCPKHFHSA-N 425.529 4.840 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)COc2ccc(F)cc2)n1 72372661 ZGBOYVKOBAKIIC-HXUWFJFHSA-N 426.517 4.780 0 40 IJAB Cc1nn(-c2ccccc2)c2nc([C@H]3CCCN3C(=O)COc3ccccc3F)ccc12 72374572 FELKMIXNQSCPSJ-JOCHJYFZSA-N 430.483 4.611 0 40 IJAB Cc1ccnn1[C@H](C)C(=O)N1CCC[C@@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 72390266 XIQRYSYUTGMHCB-HUUCEWRRSA-N 449.477 4.837 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2cnc(C(C)(C)C)nc2)n1 72390657 UXXOTBJEICRQPM-NRFANRHFSA-N 444.583 4.946 0 40 IJAB O=C(Nc1c(F)c(F)c(F)c(F)c1F)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102574553 WERLURZLUWJOSE-ZQMYNYCQSA-N 446.807 4.561 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 113940119 GJHGIJMDWODQTF-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]2C(=O)N1c1ccccc1 170621091 AYRFJQUKJWQLHI-ACRUOGEOSA-N 449.304 4.500 0 40 IJAB C[C@@H]1CCCN(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)cc2)C1 219241980 JHYJCGKJHIDDHC-QGZVFWFLSA-N 438.959 4.894 0 40 IJAB CC(C)C[C@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1 219633022 VJRXAVDYTXUAAI-NRFANRHFSA-N 437.005 4.790 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(OC(C)C)cc3)c2)cc1 222547232 KLOIPICCBSASCR-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB Cc1ccccc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccccc1 222830406 ZGIQQJFSXPAPPH-UHFFFAOYSA-N 444.556 4.660 0 40 IJAB CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222844420 SUQOJKNSKAXIIB-FQEVSTJZSA-N 445.003 4.621 0 40 IJAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)cc1 223362773 ALUUEBHYHOUTOU-FGZHOGPDSA-N 445.500 4.806 0 40 IJAB COC(=O)c1ccc(Nc2ccc(C)cc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223415746 DKUXJIBAWMJVHS-UHFFFAOYSA-N 430.913 4.979 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 223844770 SWEYJSOTGAPPKZ-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223921772 UOHRJPXSEGCXEH-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 224308530 MNOPQHMAHARRQC-OAQYLSRUSA-N 430.976 4.786 0 40 IJAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821491 ASPIYUKUTYTBGX-AREMUKBSSA-N 428.576 4.702 0 40 IJAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)Cc3cn(C)c4ccccc34)C2)n1 225540615 KJHIMJWFXTYIFR-LJQANCHMSA-N 428.536 4.561 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 225659651 UVVXMQNBPSPRAJ-JTSKRJEESA-N 448.966 4.888 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)ccc1OCC(C)C 225776205 BXUQWSCPMWPXAM-UHFFFAOYSA-N 443.515 4.724 0 40 IJAB CC1(C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)CCN(Cc2ccccc2)CC1 257251484 JQYNECHGJZAYNR-QHCPKHFHSA-N 446.591 4.753 0 40 IJAB C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3ccc(F)cc3)CC(=O)O)ccc2O1 257255980 KJQKBUIQSWXIRL-HHHXNRCGSA-N 447.506 4.532 0 40 IJAB Cc1ccc(F)c(S(=O)(=O)N2CCC[C@@H](c3ccc(Cc4cccc(F)c4)cn3)C2)c1 257297004 RFJDONFEXOAJCA-HXUWFJFHSA-N 442.531 4.827 0 40 IJAB CCc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 408545334 KKLRXHHZWOYDTM-UHFFFAOYSA-N 430.614 4.550 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1 408643455 BBIZGVLHEPVSCI-UHFFFAOYSA-N 431.488 4.567 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408643806 RWWCQAZWPLPAKQ-CQSZACIVSA-N 435.307 4.550 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1 408668429 SXZPZUDQKPHQDP-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB CC(C)(C)[C@H]1CC[C@](O)(CN2[C@@H](c3ccccc3)C[C@@]3(C)[C@@H](O)[C@H](O)CCC[C@@H]23)CC1 585283320 NFWNTLYKJDGYBV-AJARFYLLSA-N 429.645 4.681 0 40 IJAB O=C(N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)[C@@H]1CCN(c2ccccc2Cl)C1 1527111462 MWIQXRZDVNIXOD-CABCVRRESA-N 438.786 4.868 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@H]3CN(Cc4cnc(C(C)C)nc4)CCO3)c2)c1 2037834644 YIACEQRBPUOKQM-XMMPIXPASA-N 433.556 4.629 0 40 IJAB O=C1CC2(CCN(Cc3ccccc3N3CCCCC3)CC2)[C@H](c2cccc(F)c2)CN1 2037845388 BNTNOLPURRRUTG-DEOSSOPVSA-N 435.587 4.702 0 40 IJAB COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(Cl)cc1 651713 BXJSPBSOGHNSCO-OAQYLSRUSA-N 437.952 4.933 0 40 IJAB COc1ccc(CN(CC[C@]2(c3ccccc3)CCOC(C)(C)C2)C(C)=O)cc1OC 856839 PEKCMKQLYHFDRC-SANMLTNESA-N 425.569 4.969 0 40 IJAB biogenic O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1C[C@@H]1CCCO1 953992 HKUHKRJFLLZKRF-WMZHIEFXSA-N 439.968 4.946 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NCc1ccco1 976347 JFOSPBFMRRPQCX-UHFFFAOYSA-N 438.940 4.513 0 40 IJAB Cc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(C)n1-c1cccnc1 1005833 JUYFQOTZHUMDJM-BKUYFWCQSA-N 437.496 4.744 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1 1360157 XHOFCFJVSUIXTD-LJQANCHMSA-N 435.524 4.897 0 40 IJAB CCCOc1ccccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 2104426 RIKIEYLVIGBXOE-QFIPXVFZSA-N 436.537 4.884 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc1 2219873 CCFOKORIGAXYFN-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB CSc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2434159 HJFSCZPWWMHGED-YWZLYKJASA-N 441.936 4.893 0 40 IJAB COc1ccc(Br)c(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1 2626133 MBNQYVGFONWOGG-KRWDZBQOSA-N 434.359 4.558 0 40 IJAB CCOc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc(OCC)c1OCC 3231721 VMJWEQHGMFTAFA-UHFFFAOYSA-N 429.513 4.603 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)NCc1ccc(Cl)cc1Cl 3328521 MUAMGYANKNVPKQ-UHFFFAOYSA-N 444.347 4.531 0 40 IJAB COc1cccc([C@@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@@H]2C)OCO4)c1OC 5956650 ZTDFKWAUUJWEMX-OJJCTEDXSA-N 434.492 4.536 0 40 IJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1 6353988 QMNBLPBMJWNWRV-MRXNPFEDSA-N 425.554 4.664 0 40 IJAB Cc1nc(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)n(C2CCCC2)c1C 7178875 LHXQPUUJMCPNKJ-INIZCTEOSA-N 426.586 4.860 0 40 IJAB Fc1cc(F)cc(-c2c(-c3nnnn3-c3ccc(Cl)cc3)cnn2-c2ccccn2)c1 8445486 PVCOPPBWIRYSOM-UHFFFAOYSA-N 435.825 4.509 0 40 IJAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NCC1CCCCC1 8720695 YARDKXBKZUHVNT-MRXNPFEDSA-N 439.560 4.646 0 40 IJAB O=C(CSc1ccccc1C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 8774484 GHAKOAFIOJUDAL-UHFFFAOYSA-N 434.605 4.794 0 40 IJAB O=C(Nc1ccccc1Cl)[C@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189600 JOGAHSIPWPPRKX-GOSISDBHSA-N 439.972 4.958 0 40 IJAB biogenic Cc1cccc(C(C)C)c1NC(=O)COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 9245676 QIGXGJQFMRYHIM-UHFFFAOYSA-N 437.540 4.544 0 40 IJAB CC(C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F 9289873 MSURZZKCHRLKLZ-ZDUSSCGKSA-N 428.489 4.513 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)c2nc3ccccc3n21 9356394 ODLGHZXXSITSBU-QFIPXVFZSA-N 444.922 4.849 0 40 IJAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)C(C)C)nnc2-c2ccccc2)cc1Cl 9507822 QKFFAMBGTGBOPZ-HNNXBMFYSA-N 444.988 4.849 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)c1 9924813 BCUGZYLRXUCMOD-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2ccc(O)cc2)NC(=S)N1c1cc(C)ccc1C 10360401 HQHUOGCMJMYMIM-QFIPXVFZSA-N 448.548 4.654 0 40 IJAB Cc1sc2nc(C(C)C)n([C@H]3CCCN(C(=O)Cc4ccccc4F)C3)c(=O)c2c1C 12184159 FVVSKSDFZSMDPS-SFHVURJKSA-N 441.572 4.744 0 40 IJAB COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@H](Oc1nccc(C)n1)C(=O)O 12345641 LDXKKFOAZVUGIH-GOSISDBHSA-N 433.291 4.514 0 40 IJAB COc1cc(-c2nnc(CSc3nc(C)c(C)n3C3CCCC3)o2)cc(OC)c1OC 12548193 OZUQFBHZWIKNCB-UHFFFAOYSA-N 444.557 4.983 0 40 IJAB CCOc1ccc(C(=O)[C@@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 12554101 JPVZIMHVYRLXCF-JKSUJKDBSA-N 442.560 4.791 0 40 IJAB Cc1cc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)c(C)c1 12637998 LWDDOPRXWFGDBF-HXUWFJFHSA-N 440.569 4.668 0 40 IJAB COc1ccc([C@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)c2ccccc2)cc1 12697846 KLQZOXXBTAZQSK-YADARESESA-N 434.923 4.607 0 40 IJAB CCN(CC)CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 12711414 MWDVGWAHCPYNCD-UHFFFAOYSA-N 438.547 4.742 0 40 IJAB C[C@@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)Nc1ccc(Br)cc1 12737233 VHJBYAAKEVQULY-GFCCVEGCSA-N 436.737 4.668 0 40 IJAB Cc1ccsc1[C@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1c(C)cccc1C 12871476 UEKXFZBGMFBCHO-GOSISDBHSA-N 442.610 4.828 0 40 IJAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(Br)cc1Cl 12910864 HYGBAJIRAYWVJD-CQSZACIVSA-N 443.794 4.784 0 40 IJAB CCOc1ccc(NC(=O)NCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1OCC 12925671 WZCXJSQSSFMHFV-UHFFFAOYSA-N 449.551 4.955 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 13671489 BBLISPNZRCSYOH-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CCc1nnc2sc(-c3cccc(N(C)C)c3)nn12 13691395 IEOZQBPHMRNQHV-UHFFFAOYSA-N 443.580 4.507 0 40 IJAB CCOC(=O)Cc1nc(Nc2ccc(C(=O)OCC)cc2)c2c3c(sc2n1)CCCC3 16682897 RXUBHUPCSFVBJA-UHFFFAOYSA-N 439.537 4.596 0 40 IJAB O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1-c1ccccc1 17043926 BOPIOBMJKRWEIL-UHFFFAOYSA-N 430.817 4.999 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21 17316396 ADEAXPUQSGSDIE-UHFFFAOYSA-N 434.561 4.637 0 40 IJAB Cc1noc2nc(C3CCN(C(=O)CCCc4ccccn4)CC3)cc(C(F)(F)F)c12 19564658 JJBNGMNGLAPWOB-UHFFFAOYSA-N 432.446 4.674 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1 19689681 CXRKSKKJHNHNCG-QHCPKHFHSA-N 448.542 4.654 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1-c1ccc(CO)o1 20152269 QKKPKQAQTPBVJP-UHFFFAOYSA-N 432.501 4.728 0 40 IJAB CC(C)C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O)c1ccccc1 21991690 HNQNCMNLDYVOGH-KCWPFWIISA-N 443.547 4.510 0 40 IJAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 22357255 QUSGDVHNDMQMOR-NSHDSACASA-N 447.347 4.533 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(NC(=O)c3ccco3)s2)c(OC)c1 23699265 KKJXJCKTQBJUFJ-MRXNPFEDSA-N 426.494 4.588 0 40 IJAB O=C(NCc1csc(-c2ccccc2)n1)c1cccc(OCc2cn3ccccc3n2)c1 25583157 WBXOLRLZPVFNPZ-UHFFFAOYSA-N 440.528 4.967 0 40 IJAB O=C(Nc1ccc2c(c1)OCCO2)c1ccn(COc2ccc(-c3ccccc3)cc2)n1 28230103 RGLGZDDOCFJSGV-UHFFFAOYSA-N 427.460 4.610 0 40 IJAB CCOC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)C1 28287208 ABUDCZKYIXYLHE-IBGZPJMESA-N 428.492 4.731 0 40 IJAB CC(C)CC1=NN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)[C@](O)(C(F)(F)F)C1 32100769 YXCIHGMGZOBDAP-MGPLVRAMSA-N 427.250 4.646 0 40 IJAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)no4)cc3)CC2=O)c1 46018662 UDODZIWMAMPENH-FQEVSTJZSA-N 438.487 4.704 0 40 IJAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3ccccc3C(F)(F)F)oc12 67293996 NIPFXPOBNTYJSI-JTWLMRIYSA-N 446.425 4.601 0 40 IJAB CN(CC(=O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)Cc1ccccc1 85221808 JLBMOVVERRRQAA-UHFFFAOYSA-N 439.552 4.904 0 40 IJAB O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)N1CCC(c2nnc3ccccn23)CC1 95476316 DMLSXQFTGXAWAS-NRFANRHFSA-N 447.970 4.764 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(F)c(F)c1F)C(=O)OC2 96115585 HXPRSVJVIJGADP-NYYWCZLTSA-N 449.425 4.705 0 40 IJAB biogenic CCc1ccc(N([C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 220263638 KRCXEIJATMKJCL-GOSISDBHSA-N 438.549 4.835 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 222886772 BTXOCICOLJJYIU-DEOSSOPVSA-N 440.584 4.529 0 40 IJAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223119969 IBDXDTYYINLJEG-VWLOTQADSA-N 434.967 4.659 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 223831823 SUEALIHZQVMNTR-GOSISDBHSA-N 433.017 4.907 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 223876476 VQHAECLYXPKMBM-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 223892781 VBLVWHDNKNBXLM-LJQANCHMSA-N 442.600 4.925 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1Cl 224038258 UXGSGVUSIGLTRW-SFTDATJTSA-N 443.956 4.839 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1cccc(Cl)c1 224148001 QGKPNVUIMIOTQN-UHFFFAOYSA-N 425.868 4.951 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224200127 GAYLBDMIPVKDPW-LJQANCHMSA-N 430.589 4.557 0 40 IJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 224555593 CZXWPCGLBTVGMK-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 224555964 SZKOKCPVSDFRDU-HSZRJFAPSA-N 426.626 4.808 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)cc1 224576114 XROCTMDIDGBSKB-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613137 HEYZNNRWVVNTCL-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 224879749 OCKISDQORBHLRF-QHCPKHFHSA-N 442.625 4.757 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 224905792 PNJPYPQGUCCZHJ-HSZRJFAPSA-N 445.003 4.861 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 225166586 KUHVVYZTHPIWSX-FQEVSTJZSA-N 440.559 4.851 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 225218534 AKWIQTALVAUOOD-QHCPKHFHSA-N 428.523 4.764 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225583072 NUEISTFFMXRTBF-GCJKJVERSA-N 430.976 4.749 0 40 IJAB CN(C(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 225844327 RRGPUNTUMXEJIX-UHFFFAOYSA-N 444.915 4.507 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257270400 MUBRSEQYIJJSDB-QFIPXVFZSA-N 434.446 4.911 0 40 IJAB Cc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccccc1)O2 257296715 REBILDIPPPCJBB-MUUNZHRXSA-N 443.543 4.701 0 40 IJAB O=C(O)c1ccc(CN2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)cc1 257304435 SLQPUPWFXHZYNB-RBBKRZOGSA-N 427.928 4.933 0 40 IJAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCc2ccccc21 408560557 KSWDASCJUDHUPJ-UHFFFAOYSA-N 428.561 4.723 0 40 IJAB O=C(NC1CCCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408584378 OWRBAGNXNFLXSM-OAHLLOKOSA-N 447.428 4.623 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2C)c1 408626077 LHDVHPDOPONEBT-FQEVSTJZSA-N 436.577 4.855 0 40 IJAB CCOc1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408705991 SGIYTFVLYSNILM-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB COc1ccc(NC(=O)CNC(=O)c2sc3c(OC)c(Cl)ccc3c2Cl)cc1 409379470 YBFZHGWUKPGFOJ-UHFFFAOYSA-N 439.320 4.594 0 40 IJAB CC[C@@H](NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)[C@@H](c1ccc(C)cc1)n1cncn1 533744601 QRXYDSIMRVQZQE-FYYLOGMGSA-N 449.942 4.622 0 40 IJAB COc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643584307 ZKMRYYHOKBHDIM-UHFFFAOYSA-N 444.575 4.868 0 40 IJAB CCOC(=O)c1sc(NC(=O)COc2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C 633203 FBGWTSFTXLYSPM-UHFFFAOYSA-N 447.553 4.725 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)C(F)(F)F 800086 YJWXQYTWKYZVNV-IBGZPJMESA-N 438.515 4.872 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccccn2)c1 1362508 LTRQHCDYKLGUPU-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(C)c1CS(=O)(=O)c1ccccc1 1400589 CGDTWAYEHDXKMC-UHFFFAOYSA-N 429.851 4.530 0 40 IJAB O=C(Nc1noc(-c2ccccc2)n1)c1ccccc1CNc1noc(-c2ccccc2)n1 1856945 LCWVYDJPKIOMNG-UHFFFAOYSA-N 438.447 4.651 0 40 IJAB O=c1/c(=C/c2ccc(-c3ccccc3Cl)o2)sc2nc(-c3cccc(Cl)c3)nn12 2403606 NBUHPHMLMVYPMS-WQRHYEAKSA-N 440.311 4.933 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(-c3ccccc3)nn12 2969411 XQIQZZCCMZGYCQ-UHFFFAOYSA-N 425.517 4.984 0 40 IJAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 6135584 DTJLPDQZRVBTCQ-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB CCN(CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2ccc(Cl)cc2s1 8590832 YMDLYHZKULCRDK-UHFFFAOYSA-N 445.972 4.725 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(Cl)c3)on2)sc(C(C)=O)c1C 8592772 JJBKMRIAQXROCG-UHFFFAOYSA-N 432.885 4.997 0 40 IJAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)coc2c1C 8611913 OZXXDSKFNGKXOY-KRWDZBQOSA-N 440.565 4.794 0 40 IJAB aggregator COc1cc(CSc2nc(CC(=O)NCc3ccc(Cl)cc3)cs2)cc(OC)c1 8853657 ZHXFFMYGELWTAE-UHFFFAOYSA-N 448.997 4.965 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1 8916702 GHVZXQGAPMFDRE-UHFFFAOYSA-N 426.929 4.941 0 40 IJAB CCOCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(F)ccc21 8998181 GFWXGDFJTRKYQP-RFBIWTDZSA-N 448.519 4.851 0 40 IJAB CCSc1ccccc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3C)C2)s1 9224813 KFDCFHQDABXNLW-HNNXBMFYSA-N 438.578 4.731 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC 9273312 AAWYDRUEZCIQJE-QHCPKHFHSA-N 442.471 4.572 0 40 IJAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2c1 9427635 OFOSDWLDWMXJCC-CQSZACIVSA-N 443.594 4.586 0 40 IJAB O=C(c1csc2nc(-c3ccc(F)cc3)cn12)N1CCN(c2ccccc2Cl)CC1 11902150 YEQFTTYGDRDPMC-UHFFFAOYSA-N 440.931 4.818 0 40 IJAB Cc1cc(Br)ccc1NC(=O)c1cc2cc(Br)ccc2oc1=O 11991134 FZEYGEAAKVKRMT-UHFFFAOYSA-N 437.087 4.879 0 40 IJAB CCCN(C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)[C@H]1CCS(=O)(=O)C1 12631212 FCXTWAGBSXLNMT-IBGZPJMESA-N 438.014 4.672 0 40 IJAB O=C(/C=C/c1ccc(-c2ccccc2)s1)NCc1nnc2ccc(C(F)(F)F)cn12 12927247 XOYASMGBJLKOSM-DHZHZOJOSA-N 428.439 4.806 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(Br)cc1 14071261 XYUZHDYDWOQDCU-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 14122009 RVLQTQXXDJDNAA-UGKGYDQZSA-N 431.561 4.967 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4CC=C(c5ccccc5)CC4)c(=O)c23)s1 14124576 MOOIQSDUEAUUKP-UHFFFAOYSA-N 447.585 4.811 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 15518703 MEQPUIURZRZVHT-INIZCTEOSA-N 428.337 4.681 0 40 IJAB COc1cccc(C(=O)N2CC[C@@](Cc3ccc(-c4cccs4)cc3)(C(=O)N(C)C)C2)c1 19580128 LDTDMIVBNDCBQU-SANMLTNESA-N 448.588 4.587 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19641685 LCPISKHTZASENC-QGTPRVQTSA-N 444.597 4.541 0 40 IJAB COc1cccc2ccc(CN3CCC(c4cc(-c5cnn(C)c5)cc(C)n4)CC3)nc12 19692197 LCVSEOGAACYOMQ-UHFFFAOYSA-N 427.552 4.727 0 40 IJAB Cc1cccc(CC(=O)N2CC[C@@H](c3ncc(C(=O)Nc4ccc(Cl)cc4)c(C)n3)C2)c1 19760231 SWSFFSHVSINOFV-LJQANCHMSA-N 448.954 4.558 0 40 IJAB Cc1ccccc1OCC(=O)N[C@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20418974 WTXOPWBQEJNQGI-JOCHJYFZSA-N 433.895 4.983 0 40 IJAB COc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 20453259 UNDNFGMADBQDCE-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc([C@@](O)(CCNc2nc(-c3cccnc3)nc3ccccc23)C(F)(F)F)o1 22406369 KZVSTQGPYVJNGR-NRFANRHFSA-N 428.414 4.845 0 40 IJAB CCC(=O)Nc1ccc(-c2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)cc1 24751480 ZMCULJIREJKGHD-UHFFFAOYSA-N 441.578 4.538 0 40 IJAB CCCc1ccc([C@H](NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)c2cccs2)cc1 32759782 WKPBAFASBJUPLX-QFIPXVFZSA-N 442.606 4.900 0 40 IJAB O=C(COc1cccc(C(=O)NCc2ccccc2)c1)Nc1ccc(N2CCCCC2)cc1 32957539 UNOOSSGWLVGQMM-UHFFFAOYSA-N 443.547 4.624 0 40 IJAB FC(F)(F)c1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(C(F)(F)F)c1 33808193 YRGJGDNXQUQAIS-UHFFFAOYSA-N 434.409 4.638 0 40 IJAB FC(F)(F)c1cccc(-n2c(SCCN3CCCCC3)nnc2-c2ccncc2)c1 36646223 MTDSEXNAKAJSBZ-UHFFFAOYSA-N 433.503 4.926 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2nn3c(-c4cccc(Cl)c4)nnc3s2)cc1 41076558 IGXXZQFCQVXRII-UHFFFAOYSA-N 441.944 4.821 0 40 IJAB C[C@@H](CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N(C)c1ccccc1 46809438 OVFZRCVKCJQDME-AWEZNQCLSA-N 436.865 4.799 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 57489296 RBIUSEHRDLWOLW-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB CC1=C2C[C@@H]3[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 61992868 NYTKWYJBHXSECR-AFFJLAOCSA-N 429.004 4.920 0 40 IJAB biogenic COc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)c1 68713025 FKDCUFXTZBPYAU-RUZDIDTESA-N 435.907 4.664 0 40 IJAB Cc1cc(=O)c(C(=O)O[C@H](C)c2ccc(F)cc2F)nn1-c1ccccc1C(F)(F)F 72272970 JKJQBPQAFFKHKL-GFCCVEGCSA-N 438.352 4.756 0 40 IJAB COc1ccc(C(C)(C)C(=O)N2CCC[C@H](c3cc(Nc4cnccn4)cc(C)n3)C2)cc1 72375070 GQJYERDRKZYTFP-IBGZPJMESA-N 445.567 4.616 0 40 IJAB CC(C)[C@H]1CCCN1c1ccc(NC(=O)c2cc(N3CCNC3=O)ccc2Cl)cc1F 95465584 WFBBRFGVMFNZMN-HXUWFJFHSA-N 444.938 4.886 0 40 IJAB C[C@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)NCc3nnc4ccccn34)c2C1 96856791 ALOOARVTXWDLET-LXMVLSBBSA-N 449.514 4.923 0 40 IJAB CCC(CC)C(=O)NC[C@H]1CC[C@H](c2nc(N3CCCC3)ncc2-c2ccncc2)CC1 100739145 UOQRCAKJAMXRDD-IQGASKDCSA-N 435.616 4.965 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@@H]1c1ccccc1 104732090 RRXXDOZTVRJXIO-HXUWFJFHSA-N 443.956 4.549 0 40 IJAB COc1cccc(CCCNC(=O)COc2ccc3ccccc3c2Br)c1 218904901 KXTARQAYPQMYRH-UHFFFAOYSA-N 428.326 4.739 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(C)c1 220259256 MXYSTGRLPIEBSI-LSDHHAIUSA-N 443.396 4.642 0 40 IJAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)c3cc(-c4ccccc4)n[nH]3)C2)n1 220790272 KOCRFNWGNNQWNU-GOSISDBHSA-N 427.508 4.530 0 40 IJAB CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 222796826 AKOSYPIBPGGMEU-OALUTQOASA-N 427.371 4.627 0 40 IJAB CC(C)C(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223059545 NHAMZFPNLVLKDM-AREMUKBSSA-N 428.576 4.641 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223107483 BBKNQEJGFJLGOG-DEOSSOPVSA-N 442.625 4.688 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)cc2)cc1 223181397 TYKSUFTVVIYOGU-GOSISDBHSA-N 434.561 4.776 0 40 IJAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223470342 GFWZUOHKHWUBOZ-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccccc1 223514318 BCWLVDCXOFUPII-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCC2)c1C 223719790 PBNHJSGITYWFDZ-GOTSBHOMSA-N 440.613 4.541 0 40 IJAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1 224057369 JLWSCWXTSDTZLV-UHFFFAOYSA-N 436.577 4.641 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](C)C(=O)NCC(C)C)c1 224165557 IIMUQNRXYIXPMV-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1 224366283 VELBHMGSYTXEOU-UHFFFAOYSA-N 434.511 4.766 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)nc1 224391665 YSKMZEBWTIWXHB-XZOQPEGZSA-N 429.524 4.892 0 40 IJAB Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 224551651 KROAEDWOSOBBSQ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224740297 QHCPRENPJSAYGL-QFIPXVFZSA-N 430.589 4.639 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 225231803 ZUFCZIYOFVLLLG-WOJBJXKFSA-N 428.548 4.625 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1 225428080 UZEHKDVRPZFVPJ-HNNXBMFYSA-N 434.939 4.586 0 40 IJAB C[C@H](Oc1cccc2c1CCCC2)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225499572 QOKRCCQHVLZAQZ-KRWDZBQOSA-N 432.486 4.700 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)s1 257205223 AYDFONBJJWNSDS-MRXNPFEDSA-N 428.533 4.621 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257243342 IGNJTRMWMWKYCE-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB CCn1cc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)cn1 257311109 UHZAXDWVHJKNCM-PZJWPPBQSA-N 443.975 4.728 0 40 IJAB O=C(NCC[C@H]1CCCCN1C(=O)c1ccnc(Oc2cccc(F)c2)c1)c1ccccc1 257335277 YJLBUUVIOFPGFJ-JOCHJYFZSA-N 447.510 4.828 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3c4ccccc4C[C@H]3C)cc2C)cc1 260561568 KEBSFGSINBWDQD-LJQANCHMSA-N 434.561 4.720 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(Cl)cc2)cc1 409024311 JOTRGGOSQBKRGP-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCCCC)c(OCC)c2)C1=O 409211428 NSVSIYXLEBAHFX-RGEXLXHISA-N 435.542 4.644 0 40 IJAB COc1ccc(-c2[nH]c(-c3cccn3-c3ccncc3)nc2-c2oc(C)cc(=O)c2O)cc1 1547212452 XHPLFZGLKAPSGY-UHFFFAOYSA-N 440.459 4.572 0 40 IJAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C)c1nccc(N)n1 1656002772 SAIRILDDKXBHNG-JSGCOSHPSA-N 428.631 4.920 0 40 IJAB CC(C)(C)c1cc(C(=O)NCCOc2ccc(Cl)cc2)n(Cc2ccc(F)cc2)n1 2037846171 SQFFXSSBBQSGFK-UHFFFAOYSA-N 429.923 4.830 0 40 IJAB COc1ccc(CCNC(=O)[C@H]2CC2(c2ccccc2C)c2ccccc2C)cc1OC 635595 MCFNYBYPWHDVPO-XMMPIXPASA-N 429.560 4.986 0 40 IJAB Cn1c(COc2ccccc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 933558 GFTXVLSNRUOODU-UHFFFAOYSA-N 430.533 4.851 0 40 IJAB C[C@@H](NC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12)c1ccccc1 2353853 SXSKZELZPLBHEQ-MRXNPFEDSA-N 439.494 4.845 0 40 IJAB CCn1c(SCc2ccc(Br)cc2)nc2nc3c(cc2c1=O)CCCC3 2368987 UDQARBHJPGWTNC-UHFFFAOYSA-N 430.371 4.745 0 40 IJAB O=c1c2c3c(sc2n(CCc2ccccc2)c(=O)n1-c1ccc(Cl)cc1)CCCC3 2379012 SYZXZOMJAMZGDV-UHFFFAOYSA-N 436.964 4.989 0 40 IJAB O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccc(F)c(F)c1F 2629280 XVHHAYQFZSCOGN-UHFFFAOYSA-N 440.468 4.768 0 40 IJAB Cc1ccc(C2=NC3(CCCC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 8690961 HUSWRZYJZGRIBF-UHFFFAOYSA-N 435.549 4.610 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 8880849 FYELWFVPMHENHI-CQSZACIVSA-N 433.480 4.568 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)c1c[nH]c2ccccc12 9120290 INBBHQCRENTNCI-UHFFFAOYSA-N 429.476 4.981 0 40 IJAB CCN(C(=O)COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12)c1ccccc1 9487097 HVRUGJDERVWGRU-UHFFFAOYSA-N 441.483 4.978 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1c[nH]c2ccccc12 9633077 UMXPORRKVXVADW-UHFFFAOYSA-N 429.476 4.981 0 40 IJAB CC(C)n1c(SCc2cc3c(cc2Br)OCO3)nc2ccccc2c1=O 9727435 JSCSMWINJWPMLB-UHFFFAOYSA-N 433.327 4.761 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)CC)cc3s2)cc1 9849821 MLKFPIFWCJWJNO-UHFFFAOYSA-N 443.550 4.552 0 40 IJAB Cn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nnc1-c1ccco1 9871922 LECGTVAWWWJBGN-UHFFFAOYSA-N 428.533 4.668 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 9948762 ZFCXPOYGWQYXRX-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB O=c1nc(SCc2ccc(Cl)cc2Cl)c2c(n1C[C@@H]1CCCO1)CCCC2 10255569 MGFHRRNLMZHRDC-HNNXBMFYSA-N 425.381 4.900 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2c(F)cccc2Cl)cs1 11028497 OBDGZDZSMSOJGQ-UHFFFAOYSA-N 432.904 4.711 0 40 IJAB Cc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)n2)cc1 11120827 MOPFJMFRTIQKBU-UHFFFAOYSA-N 430.489 4.689 0 40 IJAB O[C@@H](c1ccccn1)c1cccc(F)c1N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12089683 JHLLTRZZJVJEHS-HSZRJFAPSA-N 445.460 4.643 0 40 IJAB COc1ccc(CC(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2cc(C)no2)cc1 12183063 MOKXNEWONOATGU-UHFFFAOYSA-N 442.519 4.529 0 40 IJAB O=C(NC1CC1)[C@@H](Oc1ccc(Br)cc1Br)c1ccc(F)cc1 12257123 OWXZYACXYDONQB-INIZCTEOSA-N 443.110 4.749 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc2ccccc2c1 12360496 QAPVEXZYJZHMQK-MHZLTWQESA-N 425.459 4.986 0 40 IJAB Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc(-c3ccccc3)cs2)n1 12441799 JXXBKIXUOIVZDB-UHFFFAOYSA-N 428.473 4.663 0 40 IJAB O=c1c2c(-c3cccs3)csc2nc(CN2CCOCC2)n1CC1CCCCC1 12614035 QMCBSHCBXADDIE-UHFFFAOYSA-N 429.611 4.599 0 40 IJAB Cc1cc(C)nc(O[C@H](C(=O)O)[C@@](OCC(C)C)(c2ccccc2)c2ccc(F)cc2)n1 13893194 XCUYKALSSARVQE-RCZVLFRGSA-N 438.499 4.681 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 15398088 MNPQEENXYGNTSY-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)C(C)C)n2[C@@H]2CCCC[C@@H]2C)cc1 16044120 HNUYMRHVXZBNGA-SQGPQFPESA-N 430.618 4.958 0 40 IJAB COc1ccc(-c2cccc(CN3CCC([C@@H](NC(C)=O)c4ccccn4)CC3)c2)cc1 19020571 OGTBHVGRZZFYOF-HHHXNRCGSA-N 429.564 4.847 0 40 IJAB CC(=O)OCc1ccc(CN2CCCCC[C@@H]2c2cc(-c3ccc4c(c3)OCO4)on2)o1 19023027 VYDZBRVBPSXIDS-OAQYLSRUSA-N 438.480 4.844 0 40 IJAB O=C(C1CCC1)N1CCC[C@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1 19294070 PJRHUWYHQMTDBZ-IBGZPJMESA-N 431.515 4.927 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cc(C5CC5)on4)C3)noc2n1 19521988 PLAKSFZRRWFWCP-LBPRGKRZSA-N 434.418 4.689 0 40 IJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20037226 CDPUMOGWEHYUQW-QFIPXVFZSA-N 444.597 4.664 0 40 IJAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1 20611626 NZXAFSMWSSWJFB-UHFFFAOYSA-N 433.346 4.573 0 40 IJAB O=C(NCCCc1nnc2ccccn12)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 20744582 LSBOZEOKUNFRAZ-UHFFFAOYSA-N 441.922 4.961 0 40 IJAB COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2cccc(Cl)c2Cl)cc1 20744728 QPMQTWJIWDMWSN-LJQANCHMSA-N 445.306 4.683 0 40 IJAB Cc1nn(Cc2ccc(C(=O)Nc3cccc4cccnc34)o2)c(C)c1Br 27980716 CXKUQGSEJXNWCP-UHFFFAOYSA-N 425.286 4.704 0 40 IJAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccccc2C)cc1OC 28534828 QUCAEHBZFSQGIF-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)on2)cc1 31419777 ZDADZXBTPHYLQC-UHFFFAOYSA-N 444.318 4.555 0 40 IJAB COc1ccccc1[C@H](C)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 32461398 YEEKFAHPISGUMY-SFHVURJKSA-N 438.549 4.638 0 40 IJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(-n2cnnc2)c1 32646829 BRNIMOVMBJLUOY-CQSZACIVSA-N 429.318 4.561 0 40 IJAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 33705573 SIUHFGRAHTXLAV-OAQYLSRUSA-N 436.581 4.709 0 40 IJAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)c3cccs3)c3nnnn3c12 35288833 DCBYKMBCVKAISK-UHFFFAOYSA-N 431.496 4.629 0 40 IJAB COc1cc2cc3c(N)c(C(=O)NCCc4c[nH]c5ccccc45)sc3nc2cc1OC 35288908 PJUKBDDMKUGQED-UHFFFAOYSA-N 446.532 4.503 0 40 IJAB COc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4cccn4)ncn3)cc2)cc1Cl 35597388 ODAUEKXZVDMUNM-UHFFFAOYSA-N 435.875 4.712 0 40 IJAB O=C1C[C@@H](c2ccc3c(c2)OCO3)N1C1(C(=O)Nc2ccc3[nH]ccc3c2)CCCCC1 38856592 OWVNNSJTFJFIIR-FQEVSTJZSA-N 431.492 4.512 0 40 IJAB COc1cc(C)ccc1Oc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cn1 48235841 RHXKMYSSEQRBRU-KRWDZBQOSA-N 427.501 4.529 0 40 IJAB COc1cc([C@H]2CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)cc(OC)c1OC 49548543 WCPHWTGUGPQKNG-MRXNPFEDSA-N 427.888 4.734 0 40 IJAB COc1ccc(-c2nc(C)cc(SCC(=O)NCCc3ccc(Cl)cc3)n2)cc1 67257652 VMUTXFUMWMORPV-UHFFFAOYSA-N 427.957 4.565 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](N[C@@H](Cn1cccn1)c1ccccc1)c1ccccc1 72294893 YYJLYNIWPJREAU-AZGAKELHSA-N 440.547 4.911 0 40 IJAB CC[C@H](C)n1nc(O)c2c(C3CCN(C(=O)c4ccco4)CC3)cc(C(F)(F)F)nc21 72343116 OBNYBWMQHCKNFR-LBPRGKRZSA-N 436.434 4.740 0 40 IJAB CCOc1cc(C(=O)N[C@@H]2CCCO[C@@H]2c2ccc(C)cc2)cc(OCC)c1OCC 78967000 VQKXAALWEVTYLV-NFBKMPQASA-N 427.541 4.841 0 40 IJAB COc1ccc(C(=O)N(C)C[C@@H](c2cccs2)N2CCOCC2)cc1-c1ccccc1 83859029 NIESZAJSJCMBCI-QFIPXVFZSA-N 436.577 4.569 0 40 IJAB COc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccc3ccccc3c2)cc1 102898564 FSCPIIFZKWTHSB-RBJSKKJNSA-N 448.478 4.929 0 40 IJAB CC(C)(C)OC1[C@H]2C=C[C@@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C21OCCO1 104154265 YDKOGRMOVDFWMF-IDZLTAOVSA-N 426.167 4.633 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 118913225 QOLRLLFJMZLYQJ-AZVFYNCFSA-N 430.629 4.973 0 40 IJAB in-vitro COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3C[C@@]4(C)CCC[C@@H]3C4)c2c1 215700857 HWQQEKKMLPQIAM-NWDNMQEKSA-N 443.547 4.739 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1cccc(C)c1)S(C)(=O)=O 220512025 HCEOOTQXLFPSIV-QFIPXVFZSA-N 438.549 4.971 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 222644249 KKXZHVZZXLEUHS-JOCHJYFZSA-N 430.589 4.781 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1C 223477727 AFBBLHSXNWAQIU-HXUWFJFHSA-N 428.598 4.523 0 40 IJAB COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)c1 223677505 STLXUJCPMOWSCN-UHFFFAOYSA-N 449.912 4.959 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 224238982 OICWAYHKGATJHK-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224425001 MHFAZXZQYHAFJX-VWLOTQADSA-N 446.566 4.923 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)ccc1F 224889821 OVUDKSDYAYPIAA-PKTZIBPZSA-N 429.524 4.892 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225092353 KLAZBWYWQLZGIH-JOCHJYFZSA-N 430.976 4.833 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 225192169 SOVYQBFFKXTSNJ-IBGZPJMESA-N 428.548 4.662 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 225387705 JFIOAYCANYUMNM-HSZRJFAPSA-N 440.584 4.531 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 225639771 ABQBKMNXFDEAOV-KKSFZXQISA-N 434.939 4.580 0 40 IJAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3Cc3ccc(/C=C/C(=O)O)cc3)O[C@H]21 257205228 AYDILGNUGWCLDS-DLLQAMMMSA-N 449.547 4.685 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257252443 JUUAHCYIUJPFNU-IBGZPJMESA-N 448.954 4.983 0 40 IJAB Cc1cc(Nc2cccc(F)c2)cc([C@H]2CCN(C(=O)c3ccc4c(c3)OCCO4)C2)n1 257341978 ZMPMQERNGHEBQY-SFHVURJKSA-N 433.483 4.674 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 260937255 PTSPCZXWZLSIGX-UTKZUKDTSA-N 437.005 4.687 0 40 IJAB COc1cc(Br)c([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408556562 KRBXGRQRIOHVIA-QGZVFWFLSA-N 428.735 4.898 0 40 IJAB CCOc1ccc(NCc2cc(I)c(OC)c(OCC)c2)cc1 409110513 DEVVZMZVFOOLLZ-UHFFFAOYSA-N 427.282 4.709 0 40 IJAB CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409167078 JBPDSNXUYJHFFQ-MHWRWJLKSA-N 435.705 4.594 0 40 IJAB CC(C)c1nc2n(n1)C[C@H](NC(=O)c1cc(Cl)ccc1Sc1ccccc1)CC2 546851546 OXDLHKOPNRCNRF-MRXNPFEDSA-N 426.973 4.951 0 40 IJAB COc1ccc(CCN(Cc2ccccc2)C(=O)c2ccc(Cn3ccnc3)cc2)cc1 589125754 VBSJDLPSUZQWBB-UHFFFAOYSA-N 425.532 4.825 0 40 IJAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCc2sccc2[C@@H]1c1ccccc1 1615584334 RRPVPJIGSZKDQA-CLOONOSVSA-N 447.604 4.559 0 40 IJAB Cc1cc(OCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(C)C)cc1Br 674730 IEQACVZZHMWYJH-UHFFFAOYSA-N 439.375 4.676 0 40 IJAB Cc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 829947 RKMRAKZHMRJXAJ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 843531 VZADEPCNSULOFT-DQEYMECFSA-N 438.487 4.508 0 40 IJAB COc1cc(CNC(=O)c2sc3nc(-c4cccc(OC)c4)ccc3c2N)cc(OC)c1 1026493 SCMISDHQZSOBCO-UHFFFAOYSA-N 449.532 4.501 0 40 IJAB Fc1ccc(-c2cc3nc4c(c(N5CCN(c6ccc(F)cc6)CC5)n3n2)CCCC4)cc1 1341468 YQVSXUVIXLOIKE-UHFFFAOYSA-N 445.517 4.880 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c(C)c1 1368146 NOXVWKYOKJUPOH-NSHDSACASA-N 427.595 4.765 0 40 IJAB O=C(CN(Cc1cccs1)C(=O)c1nsc(Cl)c1Cl)NC1CCCCC1 1380312 IUJZTBAIVWEESB-UHFFFAOYSA-N 432.398 4.603 0 40 IJAB Cc1ccc(CSc2nnc(CNC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1 1392467 OMWMHLOLKKMFDE-UHFFFAOYSA-N 432.524 4.937 0 40 IJAB Cc1cc(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(C)n1C[C@@H]1CCCO1 2618219 LTOJKOHILZLEAS-NRFANRHFSA-N 427.516 4.661 0 40 IJAB COc1cc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1OCc1ccccc1 3352899 ZQOCMKBCRSFBIX-UHFFFAOYSA-N 442.414 4.915 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccc(Br)cc1C(C)=O 3433679 ABNVOWRYQORBAA-UHFFFAOYSA-N 434.330 4.975 0 40 IJAB Nn1c(Cc2ccccc2F)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 3447545 WWQQGYRHUNAFNM-UHFFFAOYSA-N 431.949 4.791 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1-c1ccccc1 8861106 APSJLLFZXNAZBU-MRXNPFEDSA-N 430.533 4.906 0 40 IJAB COc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3nc(C)sc23)cc1OC 8955740 KDVHUIUQXAOEPX-UHFFFAOYSA-N 427.913 4.547 0 40 IJAB CCOc1ccc(N2C(=O)CN(c3cccc(C)c3C)C(=O)[C@H]2c2ccc(OC)cc2)cc1 9130065 OIHVAYVGZFNVSN-AREMUKBSSA-N 444.531 4.832 0 40 IJAB CCN1C(=O)c2cc(NC(=O)c3cc4ccccc4oc3=O)ccc2Oc2ccccc21 9134656 WVTDTSNKKPFCMT-UHFFFAOYSA-N 426.428 4.818 0 40 IJAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SC2CCCC2)cc1 9382875 AURBBJUHCDOEOE-UHFFFAOYSA-N 438.578 4.735 0 40 IJAB CN(C)S(=O)(=O)c1cc(NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1Cl 9490898 MHGSRKBSTPUHJO-UHFFFAOYSA-N 438.789 4.706 0 40 IJAB C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1 9526171 FPPXVYCFSBYDPJ-HNNXBMFYSA-N 437.550 4.595 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)NC1CCCCC1 9664060 QDJZKAFXLVVLSF-UHFFFAOYSA-N 445.947 4.719 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)c1 9712716 DWBGCKVLXCAPPX-UHFFFAOYSA-N 448.327 4.880 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NCCc1cccs1 9790180 YEQPLENUVCVLOG-UHFFFAOYSA-N 438.553 4.586 0 40 IJAB COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1 9850939 BLBGQLOHFFBHQJ-UHFFFAOYSA-N 425.282 4.962 0 40 IJAB CSc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)c1 10327605 FHYJIZDNLLRTMM-UHFFFAOYSA-N 438.574 4.721 0 40 IJAB Cc1ccc2sc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C 10381622 DAYWUYQXBAGNGS-UHFFFAOYSA-N 448.548 4.618 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1Cl 10672800 MIYKYMQQJBCMLT-UHFFFAOYSA-N 428.901 4.621 0 40 IJAB O=C(OCc1nnc(-c2ccc(Br)o2)o1)c1ccccc1NCc1ccco1 11330246 DMTKPVNFEHSYGN-UHFFFAOYSA-N 444.241 4.654 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccco3)c2NC(=O)CC(C)C)cc1 12323229 RUKUZJWCFMSHKS-UHFFFAOYSA-N 444.553 4.572 0 40 IJAB COc1ccc(Nc2nn(CN3CCC(C(=O)c4ccccc4)CC3)c(=S)s2)cc1 12553627 YXPKRMBLODKWKJ-UHFFFAOYSA-N 440.594 4.979 0 40 IJAB COc1cc(NC(=O)CN2CCc3cc(-c4csc(C)n4)ccc32)c(OC)cc1Cl 12594824 KBCLNDAVTWEEED-UHFFFAOYSA-N 443.956 4.790 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cccnc1Sc1ccc(Br)cc1 12695709 TZWYCUBAHDJEMQ-UHFFFAOYSA-N 429.295 4.976 0 40 IJAB O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)Nc1ccccc1C(=O)NC1CC1 12737538 RNXPPBAONDUQBO-UHFFFAOYSA-N 445.466 4.902 0 40 IJAB O=C(NC1CC1)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccccc1 12972607 ZDINYZUCXVSGSN-JOCHJYFZSA-N 445.519 4.637 0 40 IJAB COc1cc(CN(C(=O)c2ccc(Br)cc2)C2CC2)ccc1OC(F)F 12985056 QHIAHNRPZKKTCZ-UHFFFAOYSA-N 426.257 4.864 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 12993930 QLETUPHUPUVNSM-QHHAFSJGSA-N 447.318 4.613 0 40 IJAB CCOC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)N(C)c3ccccc3)c2c1C 13134792 BIGGDEYMFOTRGA-CYBMUJFWSA-N 429.567 4.628 0 40 IJAB COc1ccccc1N1CCn2c(nc3cc(NC(=O)CCc4ccccc4)ccc32)C1 13730992 MKVOHFOAGLKJEM-UHFFFAOYSA-N 426.520 4.636 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 16047981 NIJJEJQXCNALRY-UHFFFAOYSA-N 440.521 4.905 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccccc2Cl)cc1 16309365 WHSOGUZHNQUKRG-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ncccc1O 17098740 WELCPDBTGMXYRQ-GQCTYLIASA-N 434.304 4.880 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2cccc(OC)c2)cc1 17196242 BJINRMYZZDUDAO-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)C1)N2 19214143 PEMQDTJGQKLLKZ-RMVXJAJNSA-N 446.542 4.505 0 40 IJAB COc1ccc(CN2CCC[C@@H]([C@@H](NC(=O)c3ccccc3C)c3ccccn3)C2)cc1 19236822 WCILFSWZHNERAL-ATIYNZHBSA-N 429.564 4.782 0 40 IJAB O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 19370357 BDXRNJPTNZUEFA-QFQXNSOFSA-N 435.518 4.672 0 40 IJAB COc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccccc4)C[C@H]23)cc1 19557744 RJAPVTGSUAPXMJ-ZONZVBGPSA-N 426.560 4.826 0 40 IJAB COc1ccccc1NC(=O)c1cc([C@H]2CCCN(Cc3ccnc4ccccc34)C2)no1 19571329 MWMAGOJDEXNTNA-IBGZPJMESA-N 442.519 4.863 0 40 IJAB O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1 19646915 RPLQEGGEFLZVOJ-UHFFFAOYSA-N 448.367 4.709 0 40 IJAB CCc1nnsc1C(=O)Nc1ccc([C@@H]2C[C@H](N(CC)CC)C[C@H](C(C)C)O2)cc1 19711864 XERAMTRFLQHFOM-NRSPTQNISA-N 430.618 4.939 0 40 IJAB CCOc1ccc2nc(N3CCCCC3)c(/C=C3\N=C(c4ccccc4)OC3=O)cc2c1 19950329 GBPIQEDNPUNPFP-QJOMJCCJSA-N 427.504 4.968 0 40 IJAB Cc1nn2c(nnc3c(=O)n(-c4cccc(Cl)c4Cl)ccc32)c1-c1ccc(F)cc1 19962713 YVRPMNKXRQPZRN-UHFFFAOYSA-N 440.265 4.850 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccccc2Cl)n2c1nc1ccccc12 20675893 GRBIOJRFJWJGFP-RTWAWAEBSA-N 439.943 4.995 0 40 IJAB CCCCn1nnnc1NCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl 22109568 OHSWEPSPHGAHTC-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22427860 HNNSQASMXIWABN-XMMPIXPASA-N 436.577 4.766 0 40 IJAB Cc1cc(C)cc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 22428097 NKCPHOWZYGDWIA-IBGZPJMESA-N 440.540 4.515 0 40 IJAB O=C(Nc1cccc(CNCc2ccccc2CN2CCOCC2)c1)c1ccc(Cl)cc1 24828931 WPMKHDJVOJKTFD-UHFFFAOYSA-N 449.982 4.714 0 40 IJAB Cc1cc(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(C)c1Cl 26780720 NOMMCXMTZNAAHY-IBGZPJMESA-N 442.909 4.538 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)c1 27970084 AULSCSISWCAIQF-UHFFFAOYSA-N 444.329 4.580 0 40 IJAB CN(Cc1ccsc1)C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 32748208 VKZCCHNXFWPSTR-UHFFFAOYSA-N 438.933 4.614 0 40 IJAB O=C(Cc1ccccc1)NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 33784247 IPUKJWCADHFYRC-UHFFFAOYSA-N 437.528 4.629 0 40 IJAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccs2)cc1 35598301 RJRDIIPBROHYFD-FQEVSTJZSA-N 439.533 4.593 0 40 IJAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)/C(=C/c1ccccc1)c1ccccc1 59344179 PDLIFGOWQCWDSL-DNQXDJSBSA-N 426.516 4.775 0 40 IJAB CC[C@@H](NC(=O)Cn1cc(C(=O)C(C)C)c2ccccc21)c1ccc2c(c1)OCCCO2 64987078 PKPSLKSAYSCBRN-OAQYLSRUSA-N 434.536 4.909 0 40 IJAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccccc2C(F)(F)F)c1 67246331 SKEPSQCUHBVDJH-UHFFFAOYSA-N 430.430 4.570 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C(C)=O)c4)nccn3n2)cc1 67290448 SKZDFXLSMBGYMV-UHFFFAOYSA-N 446.532 4.728 0 40 IJAB COc1ccc(Cl)cc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1nccs1 67298230 WBMCNHBUNWQUAZ-NMWGTECJSA-N 427.869 4.742 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3cccs3)s2)cc1Cl 70635350 CYLMJTYZFICMTD-UHFFFAOYSA-N 439.975 4.936 0 40 IJAB CN(C)c1cccc(C(=O)N2CCCCC[C@@H]2Cc2c(C(N)=O)sc3ccccc23)c1 72370715 YLYDWNUPBMGHDR-LJQANCHMSA-N 435.593 4.694 0 40 IJAB COCCn1c(C)c(CN2CCC[C@H]2c2cccc(Nc3ncccn3)n2)c2ccccc21 72375780 CXBXDJWBTQLUTE-DEOSSOPVSA-N 442.567 4.862 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(C(=O)[C@@H]2CC=CCC2)CC1 72393998 GXDJAEIORUBAOU-LJQANCHMSA-N 440.515 4.551 0 40 IJAB O=C(CSc1nc2ccccc2c2nc(-c3cccs3)nn12)NCc1cccc(F)c1 89872977 ZLQGDSOLNCVUBZ-UHFFFAOYSA-N 449.536 4.554 0 40 IJAB Cc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Cl 95929309 VHRLQHUMNVKTDK-JOCHJYFZSA-N 432.911 4.610 0 40 IJAB COc1cc(OC)c([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccccc4)CC(O)=C32)cc1OC 102832986 ZIRQMJOMGXZTBH-PEBXRYMYSA-N 448.479 4.724 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(F)cc3F)cc2)S(C)(=O)=O)c1 113965264 QTBLMADSEWLGPS-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1O 214594013 UBXJBWSUFDXNMR-CXUHLZMHSA-N 434.311 4.708 0 40 IJAB CCCOc1ccccc1CCCNC(=O)COc1cc(C)c(Br)c(C)c1 218843165 VZNHEERUIIWURG-UHFFFAOYSA-N 434.374 4.983 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 220600574 OPSZWGLGVAQNSW-OXJNMPFZSA-N 434.577 4.545 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC)cc1 222532527 YZGBYVMRERWZQF-AREMUKBSSA-N 446.566 4.707 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 223139658 JZZNQPQJHKLYPF-IBGZPJMESA-N 430.589 4.701 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 223630989 LOIHKEHIHVINNA-QFIPXVFZSA-N 442.625 4.818 0 40 IJAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 223788704 UXEBMYZFAIREHP-BJKOFHAPSA-N 441.560 4.843 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1 223959791 LYQIAMCHAKZNAV-RTBURBONSA-N 428.970 4.932 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1 224022409 VWSCUIIBHGSHNJ-SANMLTNESA-N 444.575 4.540 0 40 IJAB Cc1ccc(CN2CCC(C(=O)Nc3nnc(SCc4ccccc4)s3)CC2)cc1 224061870 JQQPLRKJPPKOFR-UHFFFAOYSA-N 438.622 4.990 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224164151 VGPZDAITBIEHSZ-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC(C)(C)C3)c(Cl)c2)cc1 224243246 ZQNSYDHAOZMCHF-UHFFFAOYSA-N 434.989 4.736 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NC3CCCCCCC3)ccc2C)cc1 224311938 WXQHSICONSGQFL-UHFFFAOYSA-N 428.598 4.971 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224840392 FCOIPMRYEHBCMN-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 225193704 YORRAQINNLVFSW-QGZVFWFLSA-N 434.552 4.532 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225281317 USDIOZRJYPIWLZ-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB O=C(Nc1ccccc1F)c1cc(C2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n[nH]1 225561827 MBUACINQWSSCOS-UHFFFAOYSA-N 444.869 4.613 0 40 IJAB CCOc1ccccc1C(=O)N1CCC(c2noc(-c3cc(-c4cccs4)n[nH]3)n2)CC1 253473162 RVRUYFWLRWFSAV-UHFFFAOYSA-N 449.536 4.607 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 260565763 UHANFTAKLYOZFT-QHCPKHFHSA-N 434.561 4.628 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260943108 TZBNXTFUXFLMBV-KSFYIVLOSA-N 449.016 4.641 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1cccc(Cl)c1 408663207 MEUASHWOSRRYAP-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409109145 YLCZWEBXZWOLFV-IAISJRAMSA-N 447.295 4.974 0 40 IJAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 409347312 PGEVDYIXUKFRBX-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB COc1cc(OC)c(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC 683172 HCMAAZVJJBMNKK-UHFFFAOYSA-N 425.868 4.849 0 40 IJAB CCOC(=O)n1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21 1397822 FJDCTDALAAFGOL-UHFFFAOYSA-N 444.112 4.925 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2[C@H]2CCCC[C@@H]2C)cc1 2626012 PNGBBZIFEPMSRD-KSSFIOAISA-N 441.557 4.732 0 40 IJAB C[C@@H](SCC(=O)N1CCCCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 2655139 DJHZJHJUQSURBW-CYBMUJFWSA-N 433.624 4.910 0 40 IJAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2cccc(Cl)c2)c2ccc(F)cc12 2691105 OSTORHRKYHJUNP-UHFFFAOYSA-N 427.884 4.675 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2)no1 2699329 MTGCJJOOQDFNIT-UHFFFAOYSA-N 449.488 4.828 0 40 IJAB COc1ccc([C@@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)O)cc2)cc1 2751006 AOFVNEWOAJMCCZ-XMMPIXPASA-N 439.471 4.842 0 40 IJAB COc1cc(CC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc(OC)c1OC 3225535 WNONBTJVKOZBMQ-UHFFFAOYSA-N 426.509 4.729 0 40 IJAB Cc1ccc(C)c(-n2c(S[C@@H]3CCOC3=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 3505129 PYDMFPVHDFNMSJ-CXAGYDPISA-N 440.590 4.596 0 40 IJAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCC1 3661746 GMLVXALEFAFMCN-UHFFFAOYSA-N 441.380 4.638 0 40 IJAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(Nc3ccccc3S2)S1 3671248 BJQTWPBQPOWFHS-QGZVFWFLSA-N 436.356 4.708 0 40 IJAB O=C(COC(=O)c1ccccc1OCCOc1ccccc1)NC1CCCCCCC1 5785840 OXJNMJRJRPYJOX-UHFFFAOYSA-N 425.525 4.530 0 40 IJAB COc1ccc(Cl)cc1-n1c(SCC(=O)NC2CC2)nnc1-c1cccc(Cl)c1 8720364 HZYRFZNZRRORPI-UHFFFAOYSA-N 449.363 4.620 0 40 IJAB CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2CCC(C)C 8840960 XDSALKZAMYSPMD-UHFFFAOYSA-N 430.570 4.520 0 40 IJAB C[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCC1CCCCC1 9119834 KTCWGRWISMGWCF-CQSZACIVSA-N 427.595 4.829 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1cccnc1 9220323 YTYVAIOYDCULKL-UHFFFAOYSA-N 448.552 4.654 0 40 IJAB COc1ccc(-n2nc3c(c2NC(=O)COc2ccc4ccccc4c2)CSC3)cc1 9390976 ZZICNYPLLCESJZ-UHFFFAOYSA-N 431.517 4.798 0 40 IJAB Cc1ccccc1C(=O)NCCn1cc(SCC(=O)NC2CCCC2)c2ccccc21 9394502 ZMRCMHLQZMLQAC-UHFFFAOYSA-N 435.593 4.531 0 40 IJAB CC(=O)c1ccc(NC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1 9727052 SGGVBQCXWSSLOI-UHFFFAOYSA-N 429.451 4.525 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC(OCc2ccccc2)CC1 10756542 MIJCRHBJAPDVDQ-UHFFFAOYSA-N 433.879 4.729 0 40 IJAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)Nc1ccccc1I 11326577 MLZKZIOZWIFXMS-UHFFFAOYSA-N 436.224 4.657 0 40 IJAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 12758195 IISUHWVWSIPBNP-QQYMGJJXSA-N 436.581 4.536 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)c1csnn1)c1ccc(C(C)C)cc1 12869702 DTHCXYZVELIHRH-HXUWFJFHSA-N 440.569 4.947 0 40 IJAB Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccc(O)cc1 13126040 OZIXMFGXDGEHDZ-UHFFFAOYSA-N 442.544 4.743 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1 14273398 MYGXBFDJUADUSB-UHFFFAOYSA-N 440.758 4.958 0 40 IJAB CCc1ccccc1Nc1nc(N)nc(CS[C@@H](C)C(=O)Nc2ccc(C)cc2C)n1 15492946 OKFGMKFWIXAHLY-INIZCTEOSA-N 436.585 4.637 0 40 IJAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 17103206 XCCPFDZEVANMRT-DFVUYQKZSA-N 439.364 4.939 0 40 IJAB CC[C@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1 19500909 MRAVUJGLEKUTNH-UWVAXJGDSA-N 449.521 4.626 0 40 IJAB CCn1cc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 19524758 KEPPBOCTQJOAGO-JWQCQUIFSA-N 434.580 4.662 0 40 IJAB O=Cc1cn(CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc12 19631206 JYSZUFRSSZMBMW-UHFFFAOYSA-N 440.322 4.979 0 40 IJAB CCc1c(C)sc(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1 19632077 KZXSFHJRRITBNS-FUICEZJUSA-N 440.565 4.947 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)o1 19694369 BUZKLZXTURWGFX-IBGZPJMESA-N 439.947 4.835 0 40 IJAB COc1cccc(C(=O)N2CCC(Cc3cccc(-c4ccccc4C)c3)(C(N)=O)CC2)c1 19700403 OPPZUVGSCLCEGQ-UHFFFAOYSA-N 442.559 4.621 0 40 IJAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19861039 MFBHCIGNQHKUAR-FQEVSTJZSA-N 449.016 4.863 0 40 IJAB COc1ccc(CCN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1 20390760 JSEGXZSWCXGALJ-UHFFFAOYSA-N 425.912 4.728 0 40 IJAB COc1ccccc1-c1nnc(S[C@H]2CCc3ccccc3NC2=O)n1-c1ccccc1 20717905 HPUYPXVHXXNHRX-QFIPXVFZSA-N 442.544 4.989 0 40 IJAB O=C(Nc1nc(CC(=O)N(Cc2cccs2)Cc2cccs2)cs1)c1ccco1 24466755 CYWUDKFSIRLVNF-UHFFFAOYSA-N 443.575 4.883 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 24598236 RMFPKWSIDIHTSK-UHFFFAOYSA-N 434.923 4.899 0 40 IJAB COc1ccc(CN(C(=O)c2ccccc2Br)c2ccccn2)cc1OC 27662682 TXIKAJPQAVPQGP-UHFFFAOYSA-N 427.298 4.708 0 40 IJAB O=S(=O)(Nc1ccc(-c2nnc(SCCc3ccccc3)o2)cc1)c1ccccc1 34791443 GBUCNCAWBOGYAB-UHFFFAOYSA-N 437.546 4.872 0 40 IJAB COc1ccc([C@H](NC(=O)c2ccc(OCc3nccn3C)cc2)c2ccccc2)cc1 40119420 ZVLRNBKMTKAIHG-RUZDIDTESA-N 427.504 4.527 0 40 IJAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3ccccc3)nc12)Nc1ccccc1Cl 40484878 RBNIUBMQVKUPSF-UHFFFAOYSA-N 428.879 4.608 0 40 IJAB COc1ccc(-c2cnc(SCC(=O)NC(C)C)n2-c2ccc(OC(F)F)cc2)cc1 44088143 HQXIEGSREDFDII-UHFFFAOYSA-N 447.507 4.766 0 40 IJAB CN(C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C1CCCCC1 57486983 LWSXSJLKNLUCFE-UHFFFAOYSA-N 448.445 4.895 0 40 IJAB COc1c(F)cc(NC(=O)N(CCN(C)C)Cc2ccc(C(F)(F)F)cc2)cc1F 64531995 CEQASAVCCSGROB-UHFFFAOYSA-N 431.405 4.588 0 40 IJAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 70017601 JDPXGEHBMDPCEV-QFIPXVFZSA-N 426.476 4.600 0 40 IJAB Cc1nc(C2=CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc(N2CCOCC2)c1C 72339602 YIFXCHWXSXDIAS-UHFFFAOYSA-N 433.383 4.526 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)CCC2CCCC2)C1 72396016 DIHFUYZKAZGGFD-SANMLTNESA-N 437.584 4.552 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)Nc3cccc4c3CN(c3nccs3)C4)n2)cc1 95444059 CRYGPWCZNKWZFB-UHFFFAOYSA-N 431.521 4.593 0 40 IJAB Cc1sc(Br)cc1S(=O)(=O)Nc1c(F)cc(F)cc1Br 95964808 VTEXDKLQSCGXBV-UHFFFAOYSA-N 447.120 4.661 0 40 IJAB CC[C@H](Oc1cccc2ccccc12)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 219343833 RCOZMJUCOHWEQY-NRFANRHFSA-N 431.492 4.714 0 40 IJAB CC[C@@H](C(=O)NC1CCCCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220687840 VHKHOTFJOWUQKK-KRWDZBQOSA-N 435.417 4.767 0 40 IJAB CN(c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1)S(=O)(=O)c1cccs1 222785994 DSWDQYXSTFPGND-UHFFFAOYSA-N 436.558 4.656 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 223032594 JCHAWJPXPYIGCW-OAQYLSRUSA-N 426.626 4.952 0 40 IJAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1C 224095882 HFDFYQMVZZEQNB-UHFFFAOYSA-N 435.520 4.572 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 224125534 NSTUGYRLIAXRJS-QGZVFWFLSA-N 445.401 4.714 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(OC(C)C)c3)c2)c1 224140888 XVVOKDXOVKIDCN-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 224182733 UOYUCZVYTCUTDM-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCCCCC3)cc2C)cc1 224212399 PZYYIOAILWEROO-UHFFFAOYSA-N 428.598 4.971 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224317368 NTHKFERZCUSBGP-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB C[C@@H](NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl)c1ccccc1 224328802 XRFNVJISXQITNB-MRXNPFEDSA-N 428.941 4.656 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1 224673079 RIPMKBOGKUNZOF-SFHVURJKSA-N 428.573 4.702 0 40 IJAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820712 AHSQBXBYXFVLLD-SANMLTNESA-N 446.566 4.841 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1F 224889608 UMOKZRWHNFINLF-GOTSBHOMSA-N 429.524 4.892 0 40 IJAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 225022424 XSSOLRTVVMXDHF-ZEQRLZLVSA-N 431.609 4.853 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225555963 IUWFVUXSRONHKF-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225556333 XHKOQTWRJJZXNT-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB O=C(Cc1ccc(F)cc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 257223905 DZKJCPJXMYSFBE-LVXARBLLSA-N 435.518 4.672 0 40 IJAB COc1cc(C(=S)N2CCN(C)CC2)ccc1OCc1ccc(Cl)cc1Cl 408577897 VNUMNCNQAMQVPJ-UHFFFAOYSA-N 425.381 4.504 0 40 IJAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408619946 OWJYQORWMLPOEK-UHFFFAOYSA-N 434.989 4.764 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]21 408684738 NXEAIXKJIJGQEA-UAOJZALGSA-N 443.330 4.748 0 40 IJAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cc(Br)cc2C)c1 409120538 WJOGWKGYXMDVLK-UHFFFAOYSA-N 445.386 4.994 0 40 IJAB CCCCNC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O 409210501 KORXAHMYSUHGNL-HMAPJEAMSA-N 447.560 4.642 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)c1 409365348 ZSAHWYFAQXYESZ-UHFFFAOYSA-N 430.574 4.735 0 40 IJAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)Nc1ccc(OCc2ccccc2)nc1 604615988 LOXVBVCPPZWLSG-UHFFFAOYSA-N 435.871 4.686 0 40 IJAB O=C(COc1ccccc1)Nc1nnc(SCc2ccccc2Br)s1 624691 GAHVUNYBLFNRLS-UHFFFAOYSA-N 436.356 4.610 0 40 IJAB COc1ccc(-n2c(SCCN3CCCCC3)nc3sc(C)c(C)c3c2=O)cc1 925047 VSABQABLRCWPOJ-UHFFFAOYSA-N 429.611 4.651 0 40 IJAB O=C(Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2sccc21)c1ccccc1 1324406 CPFRCCHUVDGNQO-UHFFFAOYSA-N 443.572 4.544 0 40 IJAB CCc1ccccc1NC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 1350020 KHKRZUBSLGJAQD-UHFFFAOYSA-N 438.622 4.900 0 40 IJAB CCCSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 2331830 NVIILMKLXMVCOG-UHFFFAOYSA-N 436.318 4.801 0 40 IJAB CC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 3306290 NUWROYAJDRNFOD-UHFFFAOYSA-N 428.897 4.596 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3340403 NOBOUIBPRNTHCG-OAQYLSRUSA-N 447.000 4.712 0 40 IJAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1 8845138 OZCAYUMAAGJHRZ-VWLOTQADSA-N 440.503 4.712 0 40 IJAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)N1CCc2ccccc21 8893474 JOSBLUQENNGDFP-KRWDZBQOSA-N 430.533 4.656 0 40 IJAB Cc1cc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)ccc1Br 9125761 XNDTYANABMOPIZ-UHFFFAOYSA-N 448.320 4.768 0 40 IJAB Cc1nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)c1Cc1cccc2ccccc12 9483710 HFXYQOAXBCLBIS-UHFFFAOYSA-N 444.966 4.802 0 40 IJAB Cc1ccc(-c2nnc(S[C@@H](C)C(=O)NC[C@H]3CCCO3)nc2-c2ccc(C)cc2)cc1 9516716 RNSSLXLVIQPNDP-GHTZIAJQSA-N 448.592 4.598 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3ncnc4ccccc34)[C@@H](c3ccco3)C2)cc1 9794750 ZPTSKFZNMBSAGV-OAQYLSRUSA-N 444.516 4.701 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)n1-c1ccccc1 9864500 WXMFMYJRMROZTD-AWEZNQCLSA-N 444.516 4.866 0 40 IJAB O=C(CSc1nc2ccccc2o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 10140851 BLAMHNOCGACQGF-UHFFFAOYSA-N 440.912 4.815 0 40 IJAB O=C(CNc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(N2CCCCC2)cc1 12525039 DTYROHBHKLDFIB-UHFFFAOYSA-N 428.536 4.980 0 40 IJAB O=C1OCC[C@H]1Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1 12557409 AWLIMMBMGZQEEY-OAHLLOKOSA-N 437.468 4.796 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nc(-c4cccs4)n[nH]3)cs2)cc1 12748629 XRGDPFLONNJXOW-UHFFFAOYSA-N 427.580 4.772 0 40 IJAB O=C(N[C@@H](C(=O)NCc1ccc(-c2ccc(F)cc2)o1)c1ccccc1)c1cccs1 12810146 TWTGEFGOVBBLMB-JOCHJYFZSA-N 434.492 4.935 0 40 IJAB O=S(=O)(c1cc(Br)ccc1Br)N1CCC[C@@H]1c1ccccc1 12902528 AHTBITDQTUDCRF-OAHLLOKOSA-N 445.176 4.737 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 13646557 HQJFLZNPDABQDE-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1 13668900 ZDFCEKBMSDEPHO-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 13690411 OWICZQQVWCEZCO-QGZVFWFLSA-N 430.335 4.643 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCCCC1)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 14241168 LUYCBXOIIVIUSW-RAFMOHDBSA-N 434.671 4.925 0 40 IJAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 15618375 IDWABLBHHPRTIZ-BETUJISGSA-N 442.915 4.822 0 40 IJAB CCOC(=O)c1ccc(/N=c2\scc(-c3ccccc3F)n2C[C@H]2CCCO2)cc1 15912610 WKEXOYTZFFSXIA-LIJORCRASA-N 426.513 4.944 0 40 IJAB CCOc1cc(CNC[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 16688427 JVBHQHHPTQPHDI-ZDUSSCGKSA-N 428.754 4.551 0 40 IJAB Cc1cc(NC(=O)CC2CCCCC2)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1 17011768 BGWZVSOEQJKBOJ-UHFFFAOYSA-N 449.946 4.872 0 40 IJAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)[C@@H]2C(=O)N1Cc1ccccc1 18228623 FLZQMQNJFHDFPB-BDTNDASRSA-N 436.870 4.526 0 40 IJAB Cc1ccc(OC(C)(C)C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)cc1 19210742 NIGIJCQHIWFDCG-YZGWKJHDSA-N 446.542 4.587 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@H](c4cc5nc(C(F)(F)F)ccc5[nH]4)C3)nc2c1 19238168 JKSRPLQHOWHUAQ-AWEZNQCLSA-N 427.430 4.558 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCCC[C@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373037 UXDSVSJGONWVLD-GOTSBHOMSA-N 443.551 4.905 0 40 IJAB COc1ccc(Cn2nnnc2[C@@H](C(C)C)N(Cc2ccco2)Cc2cccs2)cc1 19446045 SKFFGZOVPVEBGT-JOCHJYFZSA-N 437.569 4.784 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2ccsc2)C1 19580035 USMRNCBXLHBSEM-AREMUKBSSA-N 432.589 4.507 0 40 IJAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 19646685 LTKKNGLKBYXBCX-OQUILHJVSA-N 447.940 4.931 0 40 IJAB CN(C)c1ncc(-c2cccc(Cl)c2)c(C2CCN(C(=O)C[C@H]3CCCCO3)CC2)n1 19695335 RUVLHCVNGSTEEZ-HXUWFJFHSA-N 442.991 4.528 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1 19765079 PVZHPMFBFVAARV-HSZRJFAPSA-N 434.515 4.912 0 40 IJAB CCOc1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20045785 BAWBXBIBXSJBQB-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C)cc2)cc1 20062782 XWQADIVHRCEPGG-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB CC(=O)Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1 20310555 RVORPEYXARCZBV-YVLHZVERSA-N 432.295 4.611 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1 21156620 IRNFZXZOBZRNBB-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 23507674 RZVJPGOLEMTDMI-CQSZACIVSA-N 448.466 4.738 0 40 IJAB Cc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1C 27663651 ALAAVSXKHGUDSY-UHFFFAOYSA-N 449.576 4.586 0 40 IJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 30755807 PVTSHCUASIAION-SFHVURJKSA-N 438.549 4.764 0 40 IJAB C[C@H](c1nnc(SCCCC(=O)c2ccc(F)cc2)n1-c1ccc(F)cc1)N(C)C 32691321 ANBONTRYBWMROQ-OAHLLOKOSA-N 430.524 4.923 0 40 IJAB Cc1ccccc1N1C[C@H](C(=O)Nc2cccc(-c3nc(-c4ccccc4)no3)c2)CC1=O 33012728 XNFVKVFHIUIRNM-HXUWFJFHSA-N 438.487 4.704 0 40 IJAB CSc1ccc(CNC(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1 33169558 XOADMTVENSPIHH-UHFFFAOYSA-N 432.549 4.631 0 40 IJAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)c2c(C(C)(C)C)nn(C)c2-3)c(C)c1 33808226 IZXOKPPVXCRWMP-UHFFFAOYSA-N 437.565 4.655 0 40 IJAB CCc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)c1ccc(C)cc1)c1nnnn12 35290166 AAKCERSPDSYJHO-UHFFFAOYSA-N 425.492 4.584 0 40 IJAB Cc1ccc(NC(=O)N(CC(=O)Nc2sc(C)c(C)c2C(N)=O)C2CCCCC2)cc1 35292410 RPRGRFBCONOQFW-UHFFFAOYSA-N 442.585 4.578 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2ccc(OC)c(OC)c2)sc2c1CCCC2 38771589 ZDZBUBONEFTHRI-UHFFFAOYSA-N 435.567 4.552 0 40 IJAB COC(=O)c1cccc(NCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)c1 57529698 ORWDVZQMXYAGML-HXUWFJFHSA-N 443.459 4.602 0 40 IJAB Cc1ccc2cc([C@H]3CC(c4ccsc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 71924226 MUDKNNVHOLCUPS-GOSISDBHSA-N 427.913 4.801 0 40 IJAB Cc1ccn2cc(C(=O)N3CCc4nc(-c5cccc(C(F)(F)F)c5)sc4C3)nc2c1 72392012 MVGOELMXRVTVKG-UHFFFAOYSA-N 442.466 4.984 0 40 IJAB COC(=O)c1ccc(-c2nc(CN3C[C@H](C)CN(C(C)=O)c4ccccc43)cs2)cc1 78970454 YUEFPNGIXYHHFU-INIZCTEOSA-N 435.549 4.606 0 40 IJAB CN(C)Cc1cc(CNC(=O)Nc2cccc(C[S@](=O)c3ccccc3)c2)ccc1F 83851181 RKHAFIJZPPAABO-WJOKGBTCSA-N 439.556 4.517 0 40 IJAB FC(F)(F)c1cc(N2CCC[C@@H]2c2nc(-c3ccccc3)n[nH]2)nc(-c2cccnc2)n1 89851320 XOQLJCBHGOGAOL-MRXNPFEDSA-N 437.429 4.684 0 40 IJAB CCc1ccc(N(CC(=O)N[C@H](CC)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 216303004 NQFRBYBFSVIOBU-XMMPIXPASA-N 436.577 4.712 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220196461 YVDNGQNAJLETSS-AWEZNQCLSA-N 428.476 4.622 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222901358 JPXSREJGLCPEFH-QFIPXVFZSA-N 447.044 4.948 0 40 IJAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1 223225524 UVKHVENEGSHURR-KRWDZBQOSA-N 433.552 4.997 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl 223963894 NMJSWEQTRWFQQL-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 225032117 UOCZMGWNABPFSQ-GOTSBHOMSA-N 446.576 4.574 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 225054819 QBKOSZFENPMZAF-SFTDATJTSA-N 426.626 4.869 0 40 IJAB Cc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225508268 HRMHJFRIDXZVQU-IBGZPJMESA-N 430.976 4.749 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(OCc2ccc(F)cc2)cc1 225534741 QXNGCHDEYJOFNU-UHFFFAOYSA-N 435.904 4.545 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@@H](c2ccccc2)c2cccc(C)c2)ccc1Cl 225687584 FIEYCYGQPHLFPI-NRFANRHFSA-N 429.925 4.503 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(=O)NC(C)C)CCN(C(=O)[C@H]4C[C@H]4C)CC3)cc2)c1 257210883 BWNVORSMKWOWJO-BWKNWUBXSA-N 432.608 4.994 0 40 IJAB Cc1ccc2c(CC(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnc(C)cn5)o4)CC3)coc2c1 257225618 FHAKJCHJAYNURN-IYARVYRRSA-N 445.523 4.522 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)COc4ccccc4Cl)C3)o2)c1 257254007 KBFJNBRGWDKPDI-GOSISDBHSA-N 440.927 4.712 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Oc2ccccc2)cc1 408561823 VSLJIVORLFMFSG-SFHVURJKSA-N 446.528 4.938 0 40 IJAB Cc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 408663141 LNFKCGJXOHGAIP-UHFFFAOYSA-N 432.476 4.688 0 40 IJAB COc1ccccc1C1=N/C(=C/c2ccncc2)C(=O)N1c1cccc(Br)c1 408842232 JHEVYKCZLOLWTB-CPNJWEJPSA-N 434.293 4.687 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409109146 YLCZWEBXZWOLFV-RVZJWNSFSA-N 447.295 4.974 0 40 IJAB O=C(O)C[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1nc2ccccc2[nH]1 514289293 KWOAKMBWFCPRRK-IRXDYDNUSA-N 431.458 4.737 0 40 IJAB biogenic,in-vitro COc1ccc(/C=C/c2nn3c(CSCCc4ccccc4)nnc3s2)cc1OC 1501039955 PLTQFHGLUHCUNK-PKNBQFBNSA-N 438.578 4.849 0 40 IJAB O=C1NCCCc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccco2)CC1 2037978117 BRAGRNVWSLQWJE-SANMLTNESA-N 429.564 4.991 0 40 IJAB Cn1nnnc1SCC(=O)Nc1ccc(SCc2ccc(Cl)cc2Cl)cc1 637747 OALIAJNXRWDBOL-UHFFFAOYSA-N 440.381 4.540 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 2381432 BXUWOEYSIXGIEF-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB CCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3c(C)cc(C)cc3C)cc12 2497221 XKLDKAMMUWCFJZ-UHFFFAOYSA-N 443.521 4.585 0 40 IJAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Cl)c3ccccc32)cc1 2752342 QUGYKSNBEDWQIV-VUUXHMSQSA-N 429.903 4.832 0 40 IJAB CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2F)cc1 3024990 BUBMBKKBTRDJGM-UHFFFAOYSA-N 444.503 4.819 0 40 IJAB Brc1ccc(-c2nnc(-c3nnc(-c4ccc(Br)cc4)o3)o2)cc1 3147307 XHDJPZOAYSGXGW-UHFFFAOYSA-N 448.074 4.979 0 40 IJAB Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNCCCO 5587500 XTNOKCDCEPLPQP-DEOSSOPVSA-N 428.576 4.925 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccccc1 6078318 GFGZUSSYWRIVPH-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N(C)c3ccccc3)c3ccccc23)cc1 8590381 WECGTOTUIBCYJH-UHFFFAOYSA-N 432.545 4.587 0 40 IJAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8726273 PTCPWYKBLKVLPT-UHFFFAOYSA-N 436.430 4.534 0 40 IJAB C[C@@H](NC(=O)Cc1csc(NC(=O)c2cccs2)n1)c1ccc2c(c1)CCCC2 8749792 BJNLXJOECREHFA-CQSZACIVSA-N 425.579 4.756 0 40 IJAB Cc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2c1 8770374 VNVBZCLVQQCTOS-VWLOTQADSA-N 439.515 4.733 0 40 IJAB CC[C@H]1CCc2sc(-c3nnc(SCc4nc5ccsc5c(=O)[nH]4)n3C)cc2C1 8900650 AOUPAONVKQTRLN-NSHDSACASA-N 443.623 4.649 0 40 IJAB COc1ccc(-c2cc(OC(=O)c3ccncc3)c3c(C)oc(C)c3c(=O)c2)cc1OC 9135254 VGVHQDTWPZXCNM-UHFFFAOYSA-N 431.444 4.708 0 40 IJAB Cc1nnc(SCC(=O)N[C@H](c2ccccc2)c2cccs2)n1Cc1ccccc1 9252845 YQZSOLGEJWRDRC-JOCHJYFZSA-N 434.590 4.694 0 40 IJAB Cc1ccnc(-n2c(C)c(C)c3c2ncn2nc(CSc4nc5ccccc5o4)nc32)c1 9344418 ICEKGRRUGYMJIN-UHFFFAOYSA-N 441.520 4.822 0 40 IJAB O=C(CSc1nncs1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9376194 PLOYQKHHXRCTKT-UHFFFAOYSA-N 438.456 4.540 0 40 IJAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)cc1 9427640 TUMLOLKPSYRUCZ-UHFFFAOYSA-N 431.583 4.586 0 40 IJAB O=C(Oc1cc(-c2ccc(Cl)cc2)c2oc(=O)sc2c1)[C@H]1COc2ccccc2O1 9430763 VNSGTZVWZFFQAK-GOSISDBHSA-N 440.860 4.920 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2c1 9450976 CXVCPDYLYUKKML-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1-c1ccc(Cl)cc1 9575989 FTQKJPRBQAYFTG-UHFFFAOYSA-N 426.881 4.896 0 40 IJAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc2c(c1)CCCC2 9884051 WXAWGCPGKDJTAM-KRWDZBQOSA-N 448.592 4.521 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1)c1cccs1 10037422 CDDQMWURUGBUQE-QFIPXVFZSA-N 433.577 4.718 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 10286909 IJSNFJAQOJGIBB-UHFFFAOYSA-N 425.517 4.816 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc4cnn(C(C)C)c4nc3C)n2)cc1 10413444 YXQYFCHPTQUOLC-UHFFFAOYSA-N 434.525 4.655 0 40 IJAB COc1cc(-c2nc(CC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cs2)cc(OC)c1OC 12406696 FODDSIUXGYECCQ-XDHUDOTRSA-N 444.597 4.806 0 40 IJAB CC(C)c1noc(CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)n1 12778056 XSMCRDOROUXHOB-UHFFFAOYSA-N 432.981 4.705 0 40 IJAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)N[C@@H]1CCCc2ccccc21 13018028 PYPLXMKWPVBEEE-SMLSOGCJSA-N 445.650 4.726 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccco2)cc1 13026493 VZUFCLDUIOJRKQ-QFIPXVFZSA-N 438.549 4.792 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1OC 13071498 RWNZFQNKMDXYEO-UHFFFAOYSA-N 444.475 4.514 0 40 IJAB COCCCn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1-c1ccccc1Cl 13117943 AKNDSZNEMBIKQC-OAHLLOKOSA-N 430.961 4.754 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(OC)cc1 13693613 HOSCWOOTFRTJJQ-UHFFFAOYSA-N 440.565 4.917 0 40 IJAB C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 13849562 AHEOXAGHKPXZAV-LBPRGKRZSA-N 437.352 4.993 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2Cn2nc(-c3ccc(F)cc3)n(C)c2=S)c1 14185887 NKHPGOHMLRQWSR-IBGZPJMESA-N 428.533 4.569 0 40 IJAB CCOc1ccc2nc(NC(=O)Cn3c(-c4cccc(C)c4)n[nH]c3=S)sc2c1 14244211 HQJSRGFKKIITPB-UHFFFAOYSA-N 425.539 4.563 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1cc(C)ccc1C 15746557 TUIANXONBNCETF-OHQAAIJDSA-N 441.549 4.812 0 40 IJAB O=S(=O)(c1ccccc1)N(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 16491457 WQJOVEJLIUJQEY-UHFFFAOYSA-N 442.345 4.578 0 40 IJAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 17043564 JPQCIMDWVYHHEA-UHFFFAOYSA-N 441.361 4.838 0 40 IJAB CCc1ccccc1Nc1nc([C@@H]2CCCN(C(=O)c3cncn3CC)C2)c2sccn12 19523109 AUFXTOPGJDIQAK-GOSISDBHSA-N 448.596 4.938 0 40 IJAB COc1ccccc1-c1nnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1OC 19571535 JJCVHLWHSZIUFC-UHFFFAOYSA-N 442.475 4.564 0 40 IJAB CCc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449467 ADLCQXMMGVOONL-INIZCTEOSA-N 438.524 4.780 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 20487600 GXZCWYAJMPYJJN-NRFANRHFSA-N 436.577 4.685 0 40 IJAB C[C@@H](c1nnc(-c2ccc(F)cc2)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22912556 MKMQJCNQBLJXCT-HNNXBMFYSA-N 434.437 4.773 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)n2)cc1 23080964 AGCAYTQXARGCBT-HXUWFJFHSA-N 438.597 4.629 0 40 IJAB COc1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)cc1Cc1ccccc1 23700760 SFLWJHOWNFMQKA-UHFFFAOYSA-N 429.476 4.809 0 40 IJAB O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1SCc1cccs1 24572798 HZRQVUTYSLNHGS-UHFFFAOYSA-N 438.618 4.803 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c(Cl)c1 25062398 KADDTPLKLVTRRG-UHFFFAOYSA-N 440.352 4.951 0 40 IJAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(SCc2cscn2)cc1 25903839 LDPUOINKXZFTDI-UHFFFAOYSA-N 427.942 4.922 0 40 IJAB O=C(c1ccccc1NS(=O)(=O)Cc1c(Cl)cccc1Cl)N1CCCCCC1 26111042 PRSXEZXUGSWKKZ-UHFFFAOYSA-N 441.380 4.952 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccccc2OCc2nc(-c3ccc(C)cc3)no2)cc1 32578856 YDBARRLJPBNDLR-UHFFFAOYSA-N 443.459 4.663 0 40 IJAB O=C(COc1ccc2oc3ccccc3c2c1)NC1CCN(C(=O)c2ccccc2F)CC1 32926457 BZUZCCKROPACGV-UHFFFAOYSA-N 446.478 4.525 0 40 IJAB Cc1ccccc1NC(=O)COc1ccccc1-c1noc(COc2ccccc2C)n1 33325023 PTJZQWVMCSZZCL-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 33498320 NFYDWNDCJLUSMS-UHFFFAOYSA-N 434.924 4.534 0 40 IJAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 34763121 UFEJYDYTEKJPAG-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3cccs3)nc12 35597622 ZPOOVKGGKIZVQZ-UHFFFAOYSA-N 426.567 4.917 0 40 IJAB CCc1nnc2c(S(=O)(=O)N(Cc3cccc(C)c3)c3cccc(Cl)c3)cccn12 49405061 YOYCPAJBNMCOKD-UHFFFAOYSA-N 440.956 4.649 0 40 IJAB Cc1nnc2c(S(=O)(=O)N(Cc3cccc(F)c3)c3ccc(C(C)C)cc3)cccn12 49405174 WOONZOGVRWGFEV-UHFFFAOYSA-N 438.528 4.696 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccncc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49611689 OZNQCXIUBUATLY-IGKIAQTJSA-N 449.554 4.993 0 40 IJAB CCCCN(CC)Cc1cccc(CNC(=O)Nc2cc(C(=O)NC3CC3)ccc2C)c1 79073086 WNBMOJUDXUPWBN-UHFFFAOYSA-N 436.600 4.831 0 40 IJAB CN(C)c1c(Cl)cccc1NC(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1 97212285 KOTUQXKGGGBYPX-UHFFFAOYSA-N 425.838 4.804 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 100743733 VEIVDJNVXHMMRN-SESVDKBCSA-N 448.567 4.914 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc([C@@H](O)c2ccco2)s1 206685064 ZBJYHRYVPRICAP-FQEVSTJZSA-N 428.897 4.970 0 40 IJAB Cc1ccc(-c2noc(CN(C)C(=O)C3CCN(Cc4cccc(Cl)c4)CC3)n2)cc1 219412653 FXLXBLTUTUSORE-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CC(C)Oc1ccccc1C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 219747245 QLRPLESCDJLLIF-UHFFFAOYSA-N 430.302 4.559 0 40 IJAB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 220755047 DYYWWKKFCDMXMZ-LJQANCHMSA-N 446.956 4.685 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1OC 222578556 VEKZNRXCZWBWCO-UYHISHBKSA-N 448.386 4.841 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 223138045 NBDFUICOXZPDHY-MOPGFXCFSA-N 442.575 4.834 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1C1CCCCC1 223264289 KOPDWSQQYCYKRW-XZOQPEGZSA-N 425.646 4.539 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1 223271388 LLTJHSDGTYTAFM-XMMPIXPASA-N 434.967 4.659 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 223280917 ZTPGVZSHZODJSU-SFHVURJKSA-N 443.758 4.579 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 223471624 WAOWSQZSUZUBBW-LJQANCHMSA-N 428.598 4.511 0 40 IJAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(O)cc1 223849456 WJEIPKACLZRGMU-DNQXCXABSA-N 442.544 4.764 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224042510 RQYGRSKYTXBARM-SFHVURJKSA-N 430.976 4.668 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1C 224241470 RVTJMBJZHDPBJK-IBGZPJMESA-N 430.976 4.525 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224756768 OKDRJJGVSRBCBE-LJQANCHMSA-N 442.987 4.893 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc(Cl)c1 225002244 XUCQLRZOTSUNAC-IBGZPJMESA-N 442.987 4.628 0 40 IJAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(I)cc3)ccc21 225133948 TVPIMZHEDDVZBD-UHFFFAOYSA-N 438.290 4.501 0 40 IJAB Cc1ccc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4ccc(F)c(Cl)c4)CC3)o2)cn1 257258918 KWCACRACXRQQOA-SHTZXODSSA-N 428.895 4.936 0 40 IJAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(OC)c1 408560639 MKUJMTLXOQNXNZ-UHFFFAOYSA-N 432.549 4.781 0 40 IJAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl 408627662 OKPNEYJJODRMHU-UHFFFAOYSA-N 433.316 4.808 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)cc1C 408703620 URCCUBVNGLJIPZ-UHFFFAOYSA-N 438.549 4.902 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCc2ccco2)o1 409008498 ZHWCWZHOVFANBZ-JTQLQIEISA-N 428.297 4.518 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 409021584 ONKPNALZWXHNIM-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB O=C(N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1)c1cccc(OCc2ccccc2)c1 585304710 FOVJQTRBCPKJAA-HXUWFJFHSA-N 441.453 4.688 0 40 IJAB CCC(CC)C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@H]1Cc1ccccc1 643561114 PWOLCBCFRJMXAU-HSZRJFAPSA-N 436.596 4.807 0 40 IJAB COc1ccccc1-c1cc(C)nc([C@H]2CN(C(=O)CCc3ccccc3F)CCO2)c1 2037834458 GLBKCOVPLKBLBC-RUZDIDTESA-N 434.511 4.737 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)cc1 707417 ZGBTVOSWFFUSNF-XMMPIXPASA-N 444.556 4.759 0 40 IJAB COc1cccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CCCCC4)cc3c2=O)c1 1363218 ZIFKLHITGNGYFB-UHFFFAOYSA-N 431.536 4.850 0 40 IJAB COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1 2078911 KVOYTZKMLJZFBO-UHFFFAOYSA-N 447.487 4.941 0 40 IJAB CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nccs1 2146229 WCVWHIXWIDXLCK-UHFFFAOYSA-N 440.019 4.572 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)c1 2218337 FTLABKNRYKOYBG-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB CCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1 2369918 DCUTXYJFDIFGER-OXQOHEQNSA-N 445.585 4.672 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1 2638717 HNYCSMXXFOBUPF-UHFFFAOYSA-N 431.359 4.836 0 40 IJAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2C1 3263647 JTGVQSBTNRXGEY-GFCCVEGCSA-N 444.318 4.857 0 40 IJAB Cc1c(OCC(=O)NCCc2ccccc2)ccc2c(=O)c(Oc3ccccc3)coc12 3289915 RZBBYRXWLLTSMW-UHFFFAOYSA-N 429.472 4.631 0 40 IJAB Cc1ccc(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 3334565 IAVLUUBTSPNXOI-RUZDIDTESA-N 441.531 4.630 0 40 IJAB O=c1cc(CSc2nnc(NCc3ccccc3)s2)nc2sc3ccccc3n12 3486948 SHEVQZNZPLJNLK-UHFFFAOYSA-N 437.575 4.665 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1 4122649 KBKFTTPHROOQKJ-UHFFFAOYSA-N 425.598 4.978 0 40 IJAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)NC(c1ccccc1)c1ccccc1 8747106 QZNCHTJBQFIYSO-GOSISDBHSA-N 444.560 4.662 0 40 IJAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2cccc(OC)c2o1 8884864 WELDDHQCTVDPBZ-UHFFFAOYSA-N 443.554 4.524 0 40 IJAB C[C@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NCc1ccc2c(c1)OCO2 8899054 ZHPCFKKFTDMPRY-AWEZNQCLSA-N 449.557 4.884 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCCc3ccc(-n4cccn4)cc3)cccc2c1=O 9112185 ADVHIHGSRVTVKM-UHFFFAOYSA-N 449.510 4.927 0 40 IJAB CN([C@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1cccc(Cl)c1Cl 9219799 UCWQZOKYDDUWML-QGZVFWFLSA-N 444.771 4.790 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2C)c1 9305625 OGLMDXZCNNPFLY-UHFFFAOYSA-N 445.386 4.901 0 40 IJAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 9308313 UPZSUSZREWLIQC-UHFFFAOYSA-N 444.347 4.912 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 9444223 VPSCYGFESWHIBK-DEOSSOPVSA-N 428.488 4.637 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9578261 WWOBJTCLHYTEOW-UHFFFAOYSA-N 433.851 4.639 0 40 IJAB O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccc(Br)cc2)on1 9597810 WRMRDHGPXDYTPS-UHFFFAOYSA-N 438.075 4.825 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2ccc3ccccc3c2s1 10218864 KWUUUKPXPJUGKB-UHFFFAOYSA-N 428.510 4.781 0 40 IJAB CCOc1cc(C(=O)N2CCN=C2SCc2ccc(C)cc2)cc(OCC)c1OCC 11757714 ZIGGIBSNIKCOOL-UHFFFAOYSA-N 442.581 4.936 0 40 IJAB Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)c(C)c1 12342380 VKDUGJXFNQIFII-JOCHJYFZSA-N 447.604 4.528 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12466559 QMJQOLLTWGYRMA-GFCCVEGCSA-N 439.773 4.500 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1Br 12753350 XOZJOPKNJGAKHI-QGZVFWFLSA-N 432.314 4.596 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2sc(-c3ccc(F)cc3)nc2C)c(C)c1 12979737 IVXGILQMUHDWJG-UHFFFAOYSA-N 425.529 4.894 0 40 IJAB COc1ccc(NC(=O)CCC(=O)c2ccc(I)cc2)cc1Cl 12981911 VAQYRYHPULYBLG-UHFFFAOYSA-N 443.668 4.555 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1 13083808 WERAEMIDPDADKO-KRWDZBQOSA-N 443.544 4.742 0 40 IJAB COc1ccc(C)cc1C(=O)CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13108956 NKVYZHZJGNBQFA-UHFFFAOYSA-N 432.524 4.590 0 40 IJAB O=C(Nc1nc2ccccc2s1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 13958922 AHQREMMHDQZCFZ-UHFFFAOYSA-N 429.383 4.870 0 40 IJAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN(Cc2ccccc2)CC(F)(F)F)C1=O 14189779 MUNACASYBPQNEE-QHCPKHFHSA-N 441.453 4.629 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1C 14405465 YXPIBCNSZSWFFB-UHFFFAOYSA-N 440.569 4.662 0 40 IJAB C[C@H]1CCCCN1C[C@@]1(C)COc2c(Br)cc(Br)cc2C1=O 16608976 LPOZMPDPRTXQTO-GTNSWQLSSA-N 431.168 4.667 0 40 IJAB CCSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2 17316850 BNTUNBHAUBZVSV-HXUWFJFHSA-N 435.553 4.635 0 40 IJAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 18243937 XIAWKANNUUCSBD-IAGOWNOFSA-N 432.303 4.935 0 40 IJAB Cc1cc2c(cc1Cl)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc4c(c3)CCC4)CC1)O2 19125671 ZOZYMKYMRJACCR-DHIUTWEWSA-N 427.972 4.521 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CC[C@H](c4nc(N(C)C)ncc4-c4cccc(F)c4)C3)cc12 19695071 RWWMDFFNVDSEPP-SFHVURJKSA-N 443.526 4.768 0 40 IJAB Cc1ccc2c(c1)cc(C(=O)N1CCC(c3ccc(C(=O)NC4CCCC4)cn3)CC1)n2C 19705879 COHZOVQYUAZMIO-UHFFFAOYSA-N 444.579 4.574 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C)c(Cl)c2)cc1 20492683 OLGLQRPBSMOIBQ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(Cl)c2)n2c1nc1ccccc12 20638414 XGYVWIHICWWXPS-UXHICEINSA-N 425.916 4.605 0 40 IJAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21 20766686 QRYMERRGBQOQAS-UHFFFAOYSA-N 442.556 4.588 0 40 IJAB CCN(CC)c1ccc(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1 21173915 CFYPOWZCNSVISL-UHFFFAOYSA-N 437.565 4.836 0 40 IJAB CCn1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(=O)c2cc(Cl)ccc21 22234937 RDNSFJNTKHNQPZ-UHFFFAOYSA-N 444.362 4.599 0 40 IJAB C[C@@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22796609 ZVJFLTLRDFVZJN-YKSBVNFPSA-N 440.657 4.627 0 40 IJAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)C2CCCCC2)CC1 23181733 GBYSIDGCWDOYHF-YADARESESA-N 441.641 4.705 0 40 IJAB O=C(Cn1c([C@@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)N1CCOCC1 27697779 GLNQEWICQRPBMD-VWLOTQADSA-N 443.572 4.777 0 40 IJAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N1CCC(Cc2ccccc2)CC1 27794847 SNTFQGQNNAPCII-UHFFFAOYSA-N 426.310 4.650 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2C)cc1 30751789 HCBUWGZPXTYATJ-QHCPKHFHSA-N 434.561 4.912 0 40 IJAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CCCN1C(=O)c1cccs1 32996035 NWHLLDMOIVPJPA-REWPJTCUSA-N 443.572 4.782 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1Cl)OC2=O 36636119 OXGQAQDAVHBZOQ-NRFANRHFSA-N 435.863 4.833 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 44883628 ABBZOPMMORFCGV-HSZRJFAPSA-N 440.952 4.979 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c(C)c1 44899815 DOMOMZBWPBUIPW-SFHVURJKSA-N 449.016 4.868 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc(C(N)=O)cc1 45231693 CTSQNHFAVYXDCA-AWEZNQCLSA-N 446.507 4.654 0 40 IJAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4F)cc3)cn2)cc1 49422174 HFMPELUIZXIVEV-UHFFFAOYSA-N 444.466 4.584 0 40 IJAB O=C(C1CCOCC1)N1CCCCC[C@@H]1C1CCN(Cc2c(F)cccc2Cl)CC1 69842489 WLBJATSDSYOELI-HSZRJFAPSA-N 436.999 4.889 0 40 IJAB COc1ccc(CCC(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1OC 72272001 WUJPGMJPKHKAMJ-OAQYLSRUSA-N 437.515 4.919 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)c1C 95425190 OTTFJUUDHFVKSF-CQSZACIVSA-N 447.413 4.612 0 40 IJAB O=C(N[C@H](CCc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749199 JSQRFDWFUHWLOE-HSZRJFAPSA-N 437.442 4.889 0 40 IJAB COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3cccs3)C2)c(OC)c1OC 97105011 KLVLUTXHXAFYRO-HNNXBMFYSA-N 428.535 4.827 0 40 IJAB CCOCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(Br)ccc21 100873407 YATPOLWIHGMKJB-XDOYNYLZSA-N 433.371 4.860 0 40 IJAB CCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 102641083 ALUAXSDSKNJEDY-ZRGHVXQMSA-N 429.516 4.905 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108897447 YXQMNNQGQZIRQX-VIRVFLBCSA-N 447.000 4.624 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1C 111867338 QIWBBHIKMGEESC-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1cccc(C)c1NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 113963433 JVMSPBSWZQFIPW-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 222559264 JQMNRCJXRPLRJM-ZHRRBRCNSA-N 448.966 4.752 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1 222563832 PJTFZBJOTXBIHW-NZQKXSOJSA-N 426.626 4.684 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 222646562 QTMCMRYJECLFDJ-OAQYLSRUSA-N 434.552 4.530 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222808690 SATHXLNMEUOPBT-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 223179301 LZQBYIDMXLPSGM-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(SCC(=O)Nc2ccccc2Cl)cc1 223395177 OQCMKCXFYYLDFF-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223470479 AUJFMNGDDAXNOJ-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 223708250 PMNQPWJJLKIYOM-HSZRJFAPSA-N 438.612 4.755 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@@H](C)C(=O)NC2CCCC2)c1 223807090 GJNMBDLNNTXJHW-NRFANRHFSA-N 436.596 4.973 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C 225067271 WYEDOKRWGGTPKH-XMMPIXPASA-N 436.596 4.939 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225612182 MNNLQWHRPVXBMJ-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 225631824 BADIGHRDLBHXPD-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225746079 XSDBAQLGQVDJNL-AREMUKBSSA-N 446.566 4.781 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nnc2-c2ccncc2)cc1 245228190 JOXSWMRZTUMBJG-JBYIUTFZSA-N 449.624 4.925 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245285369 WSSPXDSLJIVZFS-CUOUOBHDSA-N 446.926 4.823 0 40 IJAB C[C@@H](C(=O)N1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1)N1CCCC1 257205199 AYAZAOWZMJGPJJ-SFHVURJKSA-N 445.529 4.882 0 40 IJAB Cc1ccc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4cc5cc(F)ccc5[nH]4)CC3)o2)cn1 257227425 FPFHNMLVYMWOLD-WKILWMFISA-N 433.487 4.764 0 40 IJAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4ccc5ccccc5n4)C3)o2)cc1 257243976 IJJXNHBSUWCBPV-FQEVSTJZSA-N 427.504 4.842 0 40 IJAB CCOc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccncc3)CC2)cc1 257291007 QFEZNYFBDXAGMB-AFARHQOCSA-N 444.579 4.878 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccc(F)cc2)cc1 408607295 JSDOKLCMEMODSF-UHFFFAOYSA-N 446.588 4.554 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408649064 XEHZOQNIAOABIT-HNNXBMFYSA-N 449.334 4.942 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408686894 SQHGWLDPANTEIK-XMCHAPAWSA-N 445.346 4.972 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C(F)(F)F)cc1 408701294 VSNHBADBIVQEIO-UHFFFAOYSA-N 440.487 4.831 0 40 IJAB COCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1 409096966 HELKIIJBYYWRTL-UHFFFAOYSA-N 437.352 4.629 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O 409098701 OTMRATWZHVBQMR-SVZNOHIVSA-N 434.517 4.596 0 40 IJAB CCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCc1cccc2ccccc12 409201760 XUHLQBPUSQFVPB-UHFFFAOYSA-N 448.588 4.690 0 40 IJAB CSc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 409255787 IVJVWYXGOUFCGK-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cccnc2)CC1 585269787 JCWLIJLQUJIJJP-UHFFFAOYSA-N 443.591 4.792 0 40 IJAB CC(=O)N1CCCCCCCCN(C(=O)CCc2nc(C(C)C)no2)Cc2ccccc21 643553230 DSDJYYLPCXYRQI-UHFFFAOYSA-N 440.588 4.862 0 40 IJAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)NCC(C)C)cc1 884166 PLIJFDRIFNIIAL-UHFFFAOYSA-N 437.609 4.686 0 40 IJAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccccn1 1362481 MEWGZUQLDOEZGQ-QGZVFWFLSA-N 445.548 4.766 0 40 IJAB Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 1378169 AJNGRHIMHVXONW-HXUWFJFHSA-N 425.916 4.703 0 40 IJAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 2078720 BEYYAGCQOUEDDW-WWEJGBHESA-N 430.287 4.748 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1CCC1=CCCCC1 2092609 KXGJTPOHAWXRTK-RPLLCQBOSA-N 439.559 4.743 0 40 IJAB biogenic CC(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCC3 2655372 BYGJAQYGWQIBPD-UHFFFAOYSA-N 448.013 4.987 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 3287002 ZSJMWVUJYMAQIC-UHFFFAOYSA-N 439.471 4.537 0 40 IJAB O=C(COC(=O)c1ccc(Cl)c(Cl)c1)COC(=O)c1ccc(Cl)c(Cl)c1 3298067 QHXCHPBASYWHCS-UHFFFAOYSA-N 436.074 4.883 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)N(C3=N[C@@H](C)CS3)c3ccc(Cl)cc3)CC2=O)cc1 3354852 DZOYJXXCGRVJOY-RDJZCZTQSA-N 441.984 4.780 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc2c(c1)CCC2 3393791 PEUNVOROBISBQE-UHFFFAOYSA-N 441.560 4.608 0 40 IJAB O=C1c2cccc3cccc(c23)C(=O)N1NC(=S)Nc1ccc(SC(F)F)cc1 3414837 ZNYAPHLMUXNGAF-UHFFFAOYSA-N 429.473 4.652 0 40 IJAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@@H]3C2=O)cc1 4084025 QEDNTYPEHCZCCK-NGSHPTGOSA-N 437.495 4.716 0 40 IJAB COc1ccc(OC)c(NC(=O)Cc2c(C)c3cc4c5c(oc4cc3oc2=O)CCCC5)c1 8791395 GCHYBQCOVZRPAV-UHFFFAOYSA-N 447.487 4.925 0 40 IJAB biogenic Cc1ccc(OCCOc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)cc1C 8837518 MABGLGXXAGIJAB-LFVJCYFKSA-N 442.540 4.532 0 40 IJAB COc1ccccc1[C@@H]1c2c(ncn(CCCN(C)C)c2=N)Oc2ccc3ccccc3c21 9043074 KHVKOBAMWJJULB-DEOSSOPVSA-N 440.547 4.762 0 40 IJAB CCCC1=C(C(=O)OCC)S[C@]2(SC(C(C)=O)=NN2c2cccc(Cl)c2)N1C 9430989 OWJWBECETMSCTE-IBGZPJMESA-N 439.990 4.660 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)c1C 9463846 WRSMDVSKIRMDOS-UHFFFAOYSA-N 432.977 4.851 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1 9466226 POBAPGRJLBLXEX-XMMPIXPASA-N 436.508 4.769 0 40 IJAB COc1cc(OC)c(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(C)cc2)cc1Cl 9614951 ZOYKULNFKSDGGR-UHFFFAOYSA-N 445.972 4.975 0 40 IJAB Cc1ccc2cc([C@H]3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 9640448 RPTXOSFNKBTVEG-GOSISDBHSA-N 425.872 4.722 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)c2ccccc2F)s1 9805669 QUBWNVJFKFAZNH-UHFFFAOYSA-N 436.921 4.622 0 40 IJAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1C(=O)N1CCCCC1 9870371 SGPKCGKDYXNKGD-UHFFFAOYSA-N 442.515 4.561 0 40 IJAB COc1ccc(-c2cc(NC(=O)[C@H]3CC(=O)N([C@H](C)c4ccccc4)C3)ccc2OC)cc1 10027866 NEYJBQCHPXWMHX-NQIIRXRSSA-N 444.531 4.919 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3cccc(N4CCCC4=O)c3)cc(-c3ccco3)nc21 10855413 WULQBUIDTWVOBL-UHFFFAOYSA-N 429.480 4.651 0 40 IJAB C[C@@H](SC1CCCC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11445060 MKVVPGSXCBKSMD-CQSZACIVSA-N 431.023 4.517 0 40 IJAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2C[C@H](C)O[C@H](C)C2)cc1OC 12418085 XIEANIJBMXCTAL-OKILXGFUSA-N 438.446 4.589 0 40 IJAB COc1ccc(C(=O)CSc2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)cc1 12444201 FKHUBTCANSNTKX-UHFFFAOYSA-N 432.954 4.961 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(F)cc1 12636192 VMXJGJXGOVTOIN-OAQYLSRUSA-N 438.528 4.514 0 40 IJAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 12639169 LMIFHYKHAKFJRS-UHFFFAOYSA-N 434.496 4.972 0 40 IJAB Cc1nc(C2(NC(=O)c3cc4c(C)nn(Cc5ccccc5)c4s3)CCCCC2)no1 12760590 ZOFNGDVXRVNKFI-UHFFFAOYSA-N 435.553 4.735 0 40 IJAB Cc1sc2ncn(CC(=O)N(Cc3ccccc3)C(C)C)c(=O)c2c1-c1ccccc1 12786624 YAHLAXIKLGVWMP-UHFFFAOYSA-N 431.561 4.871 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)no1 12815301 JWRVPPZMUCWHHD-UHFFFAOYSA-N 427.869 4.709 0 40 IJAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)c3ccccc3)CC2)c1=S 12924931 AZYVHDWDVSLPLL-UHFFFAOYSA-N 426.973 4.824 0 40 IJAB O=C(CSc1ccccc1C(=O)N[C@@H]1CCSc2ccccc21)NCc1ccco1 13027269 LRDNHCIKRJLJLA-LJQANCHMSA-N 438.574 4.655 0 40 IJAB CCCCNC(=O)CSc1nc(-c2ccccc2F)nc2c1cnn2-c1ccccc1 13561694 RDPALFWBVCMENC-UHFFFAOYSA-N 435.528 4.630 0 40 IJAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccoc3)c(-c3ccoc3)n2)cc1 13570045 VFHNROPHKOBNSM-UHFFFAOYSA-N 434.477 4.715 0 40 IJAB Cc1ccccc1NC(=O)c1nnc2c(-c3ccc(Br)cc3)c(C)nn2c1C 13635799 WLWTYQLJDUUGOT-UHFFFAOYSA-N 436.313 4.731 0 40 IJAB COc1ccc(CC(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccccc2OC)cc1 13758612 WWOVVLFJUXKIQB-UHFFFAOYSA-N 442.515 4.630 0 40 IJAB CN(Cc1cccc(Cl)c1Cl)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 15518867 MKSKMHOOLZWEEG-ZHACJKMWSA-N 431.363 4.904 0 40 IJAB Cc1cc(-c2ccsc2)nc(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)n1 19118505 YUMNXDHIWXRQOE-UHFFFAOYSA-N 435.549 4.581 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1 19286841 RIWIBYUOLXZHPZ-GOSISDBHSA-N 426.442 4.886 0 40 IJAB O=C(c1ccccn1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373127 HWBVPXBIQCHJEE-HXUWFJFHSA-N 436.519 4.697 0 40 IJAB CC[C@@H](C)c1ccc(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 19635611 ZCOKUYPXTXPRKT-CYBMUJFWSA-N 442.428 4.623 0 40 IJAB CCn1ccnc1CN1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(C(F)(F)F)cc1 19713433 LDUUCJNFCRATOM-NFBKMPQASA-N 448.533 4.858 0 40 IJAB CCn1cc(CN2CCC[C@@H](c3ncc(C(=O)N4CCCC4)c(C)n3)C2)c2ccc(F)cc21 19762973 XKNDSFIABMYRCR-LJQANCHMSA-N 449.574 4.514 0 40 IJAB CCOc1ccccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(CC)S1(=O)=O 20063507 VENIUIKMRNXYOG-UHFFFAOYSA-N 448.544 4.653 0 40 IJAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccc3ccccc3c2)o1 20928747 LBZOSFOVDZWYLE-UHFFFAOYSA-N 439.471 4.521 0 40 IJAB Cc1cc(C)c2c(=O)cc(CSc3nnc(NC(=O)c4cccs4)s3)[nH]c2c1 21099256 KWOCQVAQPFSPFC-UHFFFAOYSA-N 428.564 4.603 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)o2)cc1 22681081 PBHFREIZVCQJSO-FQEVSTJZSA-N 438.597 4.629 0 40 IJAB Clc1ccc(CN2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)cc1 22923529 YXTZSFQRJUECPO-UHFFFAOYSA-N 427.957 4.510 0 40 IJAB C[C@@H](Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1c(F)cccc1F 24720016 LJKLVHBOTSLFKL-SNVBAGLBSA-N 426.539 4.652 0 40 IJAB COc1cccc(NC(=O)[C@H](N[C@H](C)c2ccc(-n3ccnc3)cc2)c2ccccc2)c1 24984893 NAVMWSPOZJOVBZ-KBMIEXCESA-N 426.520 4.912 0 40 IJAB O=C(c1cc(=O)c2cc(F)ccc2o1)N(Cc1cccc2ccccc12)C[C@@H]1CCCO1 27988939 AJGPZJCIUUNAPD-FQEVSTJZSA-N 431.463 4.907 0 40 IJAB O=c1c(Nc2ccc(F)c(Cl)c2)nnc(SCc2ccccc2)n1-n1cccc1 28536138 WEYJHIHUXDKXTN-UHFFFAOYSA-N 427.892 4.580 0 40 IJAB CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)[C@H]1CCc2ccccc21 30978222 VJGFNTAHFBXRCG-NRFANRHFSA-N 447.000 4.664 0 40 IJAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4ccc(F)cc4F)c3)cc(=O)n2c1 33068171 ZBASABZJSZKMTD-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB C=C[C@@H](C)N1C(=O)S/C(=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C1=O 33792665 PITFSLSSSSOCTD-OJSPLJLUSA-N 436.533 4.932 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](CC(C)C)c1ccccc1 44902341 AATBSOMBUSFESX-QHCPKHFHSA-N 428.598 4.687 0 40 IJAB COc1cccc([C@H]2CCCN2C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)c(F)c2)c1 48280000 UXSFFIBVFWPHET-HYFFOGBASA-N 427.520 4.817 0 40 IJAB O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)Nc1cccc2cccnc12 49029063 UMMBEZCJAKVJGI-UHFFFAOYSA-N 447.545 4.744 0 40 IJAB CCOc1ccccc1NC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)C12CCCCC2 49544968 MBSRLCPXVGFIJF-HSZRJFAPSA-N 436.552 4.613 0 40 IJAB CC(C)c1c(C(=O)N(C)Cc2nccn2CC(F)(F)F)cnn1-c1cccc(Cl)c1 60376528 UQNAJCZAYMGXAL-UHFFFAOYSA-N 439.869 4.680 0 40 IJAB O=c1c2ccccc2c(-c2nc(-c3cccc(Br)c3)no2)nn1-c1ccccc1 64949554 MPEDFWXBPRXOKB-UHFFFAOYSA-N 445.276 4.865 0 40 IJAB CCOC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2cccc(C)n2)cc1 67296745 LRBWOCQAQSLHCD-PNHLSOANSA-N 427.460 4.798 0 40 IJAB O=C(CN1CCC[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1)NC1CCCCC1 72358591 XXDKXAMNNXLICV-GOSISDBHSA-N 446.517 4.791 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1 72372739 KAICQRNUIWSZPZ-HXUWFJFHSA-N 434.544 4.640 0 40 IJAB COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc2c1OCCO2 85412392 VMDHHQUSQJARHD-FQEVSTJZSA-N 429.542 4.738 0 40 IJAB Cc1cccc(NC(=O)[C@H]2CSCN2C(=O)c2cnc(-c3ccccc3F)s2)c1C 97549003 VVTJZLJMDKYRIP-GOSISDBHSA-N 441.553 4.720 0 40 IJAB CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 100112341 VDGHBABJLAMNGG-CZBREUMFSA-N 444.575 4.683 0 40 IJAB COc1cccc([C@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c1 100932653 GCMPOJXQRBLRKU-VJTSUQJLSA-N 442.515 4.672 0 40 IJAB O=C(Oc1ccccc1-c1ccccc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 102518633 AHAFJNZAJBZWIA-OTLGMJNYSA-N 435.479 4.884 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCSC(C)(C)C)cc2)S(C)(=O)=O)c1 113965261 HQNKAESOUUINTC-UHFFFAOYSA-N 448.654 4.531 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 220250091 GBFWYZPNOPTVDI-NSHDSACASA-N 435.760 4.748 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1C 222821609 OYDLDHYESGBMSH-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1 223329009 DKFVMHMFKNSBDF-SFHVURJKSA-N 425.381 4.639 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2C)cc1 224060344 ALQHRWKTJKMYQM-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@H](C)C(=O)NCC(C)C 224133490 XMBKARTZBBXHEC-HXUWFJFHSA-N 445.003 4.834 0 40 IJAB CCN(Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 224455729 LAJQAEMOWGLRBO-UHFFFAOYSA-N 430.614 4.616 0 40 IJAB Cc1cc(C(=O)NCc2ccc(C(C)C)cc2)ccc1N(C)S(=O)(=O)c1ccccc1 224496449 VELRDPJVOUMDAX-UHFFFAOYSA-N 436.577 4.874 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1 224603511 RHUICPULGJTQPA-QHCPKHFHSA-N 442.987 4.628 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 225280002 IXFQNRYGINWEFM-JOCHJYFZSA-N 428.548 4.662 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1)N1CCCCCC1 408596191 RNYSGWKBSXPBBB-UHFFFAOYSA-N 441.475 4.914 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408637804 AFCDVEHEWHUKFA-QGZVFWFLSA-N 428.916 4.679 0 40 IJAB O=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)Nc1ccc(Br)cc1 409155205 CNNIMRXSPNNPCU-VDHUBAETSA-N 443.322 4.680 0 40 IJAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N(C(C)C)C(C)C)cc1 409218361 UOQAKIIJANVRKR-UHFFFAOYSA-N 438.597 4.604 0 40 IJAB O=C(Cc1cccc2ccccc12)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1 585147538 IHRZOTXJMCVJOL-UHFFFAOYSA-N 437.543 4.545 0 40 IJAB C[C@@]12C[C@H](c3ccccc3)N(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)[C@@H]1CCC[C@@H](O)[C@H]2O 585284113 RJMWHHOLDDKRIK-PPNURWPLSA-N 449.635 4.803 0 40 IJAB CN(C[C@H]1CCCO[C@H]1c1ccccc1)C(=O)Cc1cn2cc(Cl)cc(Cl)c2n1 586757572 JGHZFOHJNJKPTG-IERDGZPVSA-N 432.351 4.810 0 40 IJAB COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)c(C)cc3cc2C)CC1 932974 IHWFGOUWIZRBAY-UHFFFAOYSA-N 435.593 4.610 0 40 IJAB COc1ccccc1/C=C/[C@@]1(C(=O)NC2CCCCC2)CC(=O)N1c1ccc(C)c(C)c1 1378782 ZPBMMQOLZTVEQB-VHRAYMLOSA-N 432.564 4.950 0 40 IJAB Cc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1 2182824 SHNZSZZHFNZHMO-CSJROMOCSA-N 448.591 4.936 0 40 IJAB COc1cc(-c2nnc(S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC 2323427 VYFNERBLMCKEOZ-UHFFFAOYSA-N 445.850 4.921 0 40 IJAB CCCCCCNC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 2366075 UVVFXSZMLGXFFD-UHFFFAOYSA-N 445.567 4.728 0 40 IJAB CCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2682869 AFONVDKZCHQNQF-LLVKDONJSA-N 437.607 4.892 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)s2)cc1 3290798 BETPXFWVIVTCNV-UHFFFAOYSA-N 438.481 4.623 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1ccccc1 3356362 OVJMTQVEBNBZNT-SFHVURJKSA-N 428.945 4.508 0 40 IJAB CCn1c(=O)c(C)nc2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)ccc21 5243623 FRZRSNKLKVWWTO-UHFFFAOYSA-N 425.532 4.677 0 40 IJAB Cc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8385330 DPLPPLZBRXZILW-INIZCTEOSA-N 433.982 4.693 0 40 IJAB Nn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1Cl 8646763 CWHVXXXKIJHTDR-UHFFFAOYSA-N 435.940 4.710 0 40 IJAB COc1ccc(CCNC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)cc1 8654551 CSBXPPPYFYHGHJ-UHFFFAOYSA-N 433.504 4.683 0 40 IJAB biogenic Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 8971565 BBGOCYJOOMOVRJ-UHFFFAOYSA-N 447.925 4.569 0 40 IJAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)N1CCCc2ccccc21 9090282 DVZAWBQKZMYNPD-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB Cc1ccccc1OCc1nnc(S[C@@H](C)C(=O)NCc2ccco2)n1-c1ccccc1 9111749 SLZIEJZXFNULHX-SFHVURJKSA-N 448.548 4.545 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1cccs1 9126049 NJSWVIYYDMVAIR-FQEVSTJZSA-N 432.549 4.761 0 40 IJAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)c1C 9189591 METQLNGQBRUKDG-HXUWFJFHSA-N 433.581 4.921 0 40 IJAB biogenic CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)[C@@H]2CC=CCC2)c1 9223584 JABQHBWQZWXEPF-GOSISDBHSA-N 428.554 4.804 0 40 IJAB COc1ccc(-c2cc(-c3cc(C)ccc3C)nc3sc(C(N)=O)c(N)c23)cc1OC 9543072 VNXDIBKZCKFXPP-UHFFFAOYSA-N 433.533 4.945 0 40 IJAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1OC(F)F 9634866 ZRIMWUBHMGLPIV-LBPRGKRZSA-N 448.447 4.604 0 40 IJAB C[C@H](Sc1nnnn1C1CCCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 9832141 IJACMWOCPVICJX-JTQLQIEISA-N 430.584 4.668 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Cl)cc3)CC2)cc1 10078321 BYMYYIHXNCHWMW-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc(-c2ccc(Cl)cc2)n[nH]1 10422268 XJEBPJTZYVJVEW-UHFFFAOYSA-N 432.915 4.967 0 40 IJAB COc1cc(C(=O)N2CCC(CCc3ccccc3)CC2)cc(OC)c1Br 11453734 XCSFOZVSWZXZCW-UHFFFAOYSA-N 432.358 4.951 0 40 IJAB CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 11566010 NPIWGEABGJXICT-UHFFFAOYSA-N 430.614 4.808 0 40 IJAB Cc1cc(C)cc(NC(=O)Cn2nc(C(C)C)c3cnn(-c4ccc(C)c(C)c4)c3c2=O)c1 11613300 QNHDESMEPUJQBH-UHFFFAOYSA-N 443.551 4.578 0 40 IJAB COc1cccc(-n2c(C)nc3ccc(O[C@@H]4CCc5ccccc5N=C4O)cc3c2=O)c1 12296841 YEJAZSGONZQRKK-XMMPIXPASA-N 441.487 4.685 0 40 IJAB biogenic COc1ccc(-c2cc(-c3nn4c(-c5cc(Cl)ccc5OC)nnc4s3)n[nH]2)cc1 12323737 FDZAGBQYKIBBKU-UHFFFAOYSA-N 438.900 4.581 0 40 IJAB CC(=O)c1ccc(NC(=O)CCSc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)cc1 12523571 YSOBKZNNRCHARL-LBPRGKRZSA-N 440.594 4.722 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(OC(C)C)cc2)c1 12687324 SSUMVCRPRKBNMP-UHFFFAOYSA-N 448.585 4.544 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3oc(C)nc3c2)c1 12727892 CLOKGHTUBGBYLD-UHFFFAOYSA-N 435.505 4.604 0 40 IJAB FC(F)(F)c1ccc(Cl)c(NC(=S)N2CCCC[C@@H]2CCN2CCOCC2)c1 13686486 UHPHHCWTLGAMAT-OAHLLOKOSA-N 435.943 4.632 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 13871275 XNQJOIIOACQDTG-CQSZACIVSA-N 430.961 4.902 0 40 IJAB COC[C@H](C)n1c(SCc2cc(-c3ccc(OC)cc3)no2)nc2ccccc2c1=O 14084591 FBURWKOBGDQQKW-HNNXBMFYSA-N 437.521 4.560 0 40 IJAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 14091747 WENOJAILFGWCJS-UHFFFAOYSA-N 432.549 4.781 0 40 IJAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 14251785 XOXBNMLQHXVNLA-QGZVFWFLSA-N 429.954 4.829 0 40 IJAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2SCc2ccsc2)c1 15720107 NFBNOEPDOYHZGC-UHFFFAOYSA-N 432.592 4.543 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1 17248355 IKJBHMMMEQZRMX-UHFFFAOYSA-N 448.504 4.520 0 40 IJAB Cc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 19209706 TUTWYCFGDMYPAB-HSZRJFAPSA-N 429.568 4.518 0 40 IJAB CC(C)Oc1cccc(CN2CCC[C@@H]([C@@H](NC(=O)c3ccccn3)c3ccccn3)C2)c1 19450864 PAXPZFAIOXDMHG-ATIYNZHBSA-N 444.579 4.647 0 40 IJAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)c2c(C(C)C)noc2C)c1 19690076 ZYTLZURFJCIOKN-FQEVSTJZSA-N 449.555 4.615 0 40 IJAB Clc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1 19799186 KRQLDZUZHDOEEW-UHFFFAOYSA-N 435.380 4.699 0 40 IJAB C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O 20466521 WOWBAEALFHAJRZ-WVGCIGGVSA-N 446.676 4.570 0 40 IJAB biogenic,in-vitro COC(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1 22855252 UTTSQQBGLANJKX-UHFFFAOYSA-N 439.443 4.603 0 40 IJAB C[C@H](NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 22917428 CHHLQRABSXGNGI-NRFANRHFSA-N 448.010 4.924 0 40 IJAB O=C(CN1C(=O)CCOc2ccccc21)Nc1cccc(-c2nc3ccccc3s2)c1 26999210 JCRKPKBNSVPDQJ-UHFFFAOYSA-N 429.501 4.718 0 40 IJAB COc1ccc2cc(CNC(=O)c3ccc(OCc4cscn4)c(OC)c3)ccc2c1 30621052 MBSWALXIKRQHBZ-UHFFFAOYSA-N 434.517 4.823 0 40 IJAB CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3Cc2ccc(Cl)cc2)c2ccccc21 32101750 KCLNQULTKRBEPS-DEOSSOPVSA-N 434.927 4.865 0 40 IJAB Cc1cccc(C)c1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccc(F)cc3)nc12 40484862 WTGTVVZKUKCIQY-UHFFFAOYSA-N 440.478 4.711 0 40 IJAB COc1cccc(N2CCN(C(=O)[C@@H]3CC=CC[C@H]3c3nc4ccccc4s3)CC2)c1 48340174 IYDULPRDFLCZRK-NHCUHLMSSA-N 433.577 4.704 0 40 IJAB CCOc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4)cc3)cn2)cc1 49421962 KIRSJGYFHFOGHU-UHFFFAOYSA-N 440.503 4.835 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57314351 KGORPWRQBUKVFR-UHFFFAOYSA-N 449.982 4.988 0 40 IJAB Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc(OCC(F)(F)F)nc1 58314782 HSWRFTZSLSBFEK-UHFFFAOYSA-N 429.398 4.836 0 40 IJAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 61997610 HHBJLWKLRDAXJH-GVSOOPAKSA-N 429.004 4.776 0 40 IJAB biogenic Cc1cc(-c2cc(C(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)c3c(C)noc3n2)c(C)o1 70014932 QVRJLZFSOSOPEO-IBGZPJMESA-N 446.507 4.624 0 40 IJAB COc1cc2c(cc1OC)[C@@H](CCc1c(C)noc1C)N(C(=O)c1cccs1)CC2 72342718 DJAXFDSHBSKRDS-LJQANCHMSA-N 426.538 4.743 0 40 IJAB COc1cc(OC)c([C@@H]2SC(C)=Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1OC 95475783 ONKNYEDOFQMTNP-DJJJIMSYSA-N 447.557 4.631 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H](O)c3ccc(OCCc4ccccc4)cc3O2)C1 96319619 MPYDYYQIRLHPIQ-BWKNWUBXSA-N 425.525 4.504 0 40 IJAB CCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102759768 YHWRGPPHBFCXQM-XPWALMASSA-N 448.906 4.790 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)ccc2C)cc1 102999641 NSFASMHBSJHZMY-KZNAEPCWSA-N 428.554 4.569 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc(F)cc3F)cc2)S(C)(=O)=O)c1 113963131 PWDUYVIJXKMKFT-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB CCOc1ccc(CCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1OCC 216382240 VVAOBMGZYHKXMF-UHFFFAOYSA-N 446.547 4.985 0 40 IJAB Cc1ccccc1N(CCCC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222558788 XFLOFCDWUQNBJZ-IBGZPJMESA-N 430.614 4.716 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCc3cccc(OC(C)C)c3)c2)c1 223951324 BBGFTNIPOKXHIG-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccccc2F)cc1NS(=O)(=O)c1ccc(Cl)cc1 224102076 XFOMWXKHLSUKJK-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccccc1Cl 224107273 YKWLQNRMHRAFGQ-IBGZPJMESA-N 426.988 4.791 0 40 IJAB Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)ccc1N(C)S(=O)(=O)c1ccccc1 224193832 WBGPDSNLCZSCHH-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3F)c(Cl)c2)cc1 224240550 GXAFMCRRGCUNIN-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224272935 FGXUFGVZOKHMIG-VWLOTQADSA-N 436.596 4.802 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 224316886 CEJCGFOIASPXFY-QHCPKHFHSA-N 442.987 4.757 0 40 IJAB CC(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cc1 224490002 HKYRBARVHSAKTO-UHFFFAOYSA-N 440.540 4.704 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224686884 BMVMBOMSGDXSRF-KRWDZBQOSA-N 431.374 4.519 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 225233942 VBSRLYHCHOBNBD-GOSISDBHSA-N 445.401 4.715 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 225594648 UQUFSNMBJYPOSP-CQSZACIVSA-N 425.331 4.617 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3nccc4ccccc34)C2)o1 257210604 BVIIVUQLTALJTN-HXUWFJFHSA-N 427.504 4.842 0 40 IJAB CCn1cc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4ccccc4)o3)on2)cn1 257239305 HOSJPWQSIBNPQK-OAQYLSRUSA-N 431.496 4.504 0 40 IJAB Cc1nc([C@H]2CCCN(CC3CCCCC3)C2)nc(C)c1CC(=O)NC1CCCCC1 257243764 IILQKWNHJXYZPD-QFIPXVFZSA-N 426.649 4.845 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCCN1Cc1ccc2ccccc2n1 257253653 JZSXPEZWZHVIMT-RUZDIDTESA-N 439.563 4.957 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)NC1CCCCC1 408676502 OKUXFSXSVPWCAB-UHFFFAOYSA-N 430.570 4.682 0 40 IJAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)S2)cc1 408779494 FMWHVQHUTDBSAA-WNOSOOIWSA-N 434.517 4.895 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Br)[C@@](O)(C(F)(F)F)[C@H]2C1 409101921 XCJYLWIJGKVXBC-YNKQFZHNSA-N 447.295 4.974 0 40 IJAB CCn1cc(C(=O)Nc2ccc(OC)c(NC(=O)c3ccc(Cl)cc3F)c2)c(C)n1 1542143633 ULIKLDUZDLZBRU-UHFFFAOYSA-N 430.867 4.517 0 40 IJAB COC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)Nc4ccccc4)cc3s2)cc1 813304 UQKNWKDPYJSLJM-UHFFFAOYSA-N 431.473 4.588 0 40 IJAB Cc1ccc2cc(CN(Cc3ccccc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 883243 UFXTUZVPXAVYHL-UHFFFAOYSA-N 441.600 4.956 0 40 IJAB CCNCc1cc(Nc2nc(NC3CCC(N(C)C)CC3)c3ccccc3n2)ccc1OC 1555746 NEPAOVPWVCVYHI-UHFFFAOYSA-N 448.615 4.776 0 40 IJAB CCc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 1965146 XNDQLWIOYLSGMT-UHFFFAOYSA-N 442.544 4.860 0 40 IJAB CCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)CNC(=O)OC(C)(C)C)CCC3 2153072 RBMZBLNJUMAZNK-UHFFFAOYSA-N 443.540 4.835 0 40 IJAB biogenic O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)c1ccc(Cl)cc1 2719978 CAFBVZPTJBZDMV-UHFFFAOYSA-N 432.929 4.648 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)ccc2C)cc1 3346835 KGGLULVDVIWLAL-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC(C)Cn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 3454655 KBRXQCITRNEQJZ-OAHLLOKOSA-N 429.973 4.675 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NCc1cccs1 3597683 RVURZWGFFXHRNR-UHFFFAOYSA-N 426.592 4.525 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1OC 6162706 XQPLCUCZJLKJTG-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB Cc1ccccc1-n1nnnc1SCC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 8901641 QIOINEQUQOYZLL-GOSISDBHSA-N 429.549 4.607 0 40 IJAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C 8918000 ZEJRMEFSBLSGKA-LBHAFVRUSA-N 441.999 4.714 0 40 IJAB biogenic COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(F)ccc4O)c3[C@@H]2c2ccccc2)cc1 9124138 NWJSPVDMIRWQLK-VWLOTQADSA-N 443.478 4.718 0 40 IJAB O=C(CCC1CCCC1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9203455 ZONSUQIWYWTFEY-UHFFFAOYSA-N 444.553 4.558 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)n2C)c(C)c1 9261560 BWTGQYZGFBROAZ-UHFFFAOYSA-N 436.581 4.621 0 40 IJAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4cccc(Cl)c4)nn23)cc1 9415246 JBAUUEWVQZVFOH-UHFFFAOYSA-N 439.928 4.574 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c(C(=O)O)c1OC 9439067 GDDGMYWOJBGGIB-YADARESESA-N 448.450 4.783 0 40 IJAB CCc1ccc(-c2nc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cs2)cc1 9581775 FCPJNIKOHAULIV-UHFFFAOYSA-N 425.598 4.627 0 40 IJAB COc1ccc(-n2c(SCC(=O)NC3CCCC3)nnc2-c2ccccc2)cc1Cl 9632836 WXTPXFDOYJKTNK-UHFFFAOYSA-N 442.972 4.747 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)[C@H]2c2ccccc2)cc1 10035217 BKMTZQMILSMAHU-HSZRJFAPSA-N 435.549 4.622 0 40 IJAB COc1cc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2cc1OC 10066071 UJEUVXIWDKLGIO-UHFFFAOYSA-N 435.549 4.675 0 40 IJAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SC)cc1 10511835 PETYUMMWZHEVFQ-UHFFFAOYSA-N 440.590 4.872 0 40 IJAB CCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 11613881 UYUROKZRRVAHEO-UHFFFAOYSA-N 437.005 4.565 0 40 IJAB CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N3CCCC3)CC2=O)cc1 12062220 GTXMUDYDALMGMQ-OAQYLSRUSA-N 444.579 4.522 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4cccnc4)C3)cc2N1 12183520 QFNNCKCQENOQFH-RYQLBKOJSA-N 435.494 4.632 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)s2)sc2c1CC[C@@H](C)C2 12274390 XPGBFEFSJQSKEP-GFCCVEGCSA-N 427.547 4.877 0 40 IJAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)CCC2CCCCC2)CC1 12389484 JBPWVNJEXZUUBK-UHFFFAOYSA-N 441.591 4.873 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1 12532481 OJILTUWBNRADGS-UHFFFAOYSA-N 447.516 4.539 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)c1 12637102 MZLIBAJTZFHNDZ-GOSISDBHSA-N 428.583 4.519 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 12748712 RKOSRRUEFITAHA-UHFFFAOYSA-N 446.981 4.709 0 40 IJAB Cc1oc(-c2cccs2)nc1CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 12939535 QWSLATNYHWXSQL-UHFFFAOYSA-N 433.537 4.878 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(SCn3nnc4ccccc4c3=O)nc2c1 13013960 UUSJBQFUXZDCOH-UHFFFAOYSA-N 426.501 4.765 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 13040768 NNZCKNYKPGWWRA-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NCc2ccccc2OC)c1 13075388 CKAQHUGAKCMDQA-UHFFFAOYSA-N 427.504 4.795 0 40 IJAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)c1 13117567 XQMDQLIVVCKBCS-UHFFFAOYSA-N 437.565 4.648 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(Cc4ccccc4)o3)cs2)cc1 13165003 HRFLSFYRXHPTSD-UHFFFAOYSA-N 436.562 4.899 0 40 IJAB CC(C)(C)c1csc(NC(=O)CSc2nc(-c3ccccc3F)nc3[nH]cnc23)n1 13561666 CZNWBTSJGXZMPM-UHFFFAOYSA-N 442.545 4.644 0 40 IJAB O=Cc1cccc2c1ccn2C(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 13575886 OYSSNNVVQYAPDO-UHFFFAOYSA-N 439.467 4.967 0 40 IJAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC[C@@H](C)C3)c(O)n2n1 16690032 GXFVLAMSCDUJEK-WBMJQRKESA-N 435.391 4.643 0 40 IJAB COc1ccc(-c2cc(O)nc(SCc3nc(-c4ccccc4Cl)no3)n2)cc1 16954641 IDZSVKMXSLRJGZ-UHFFFAOYSA-N 426.885 4.854 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4ccc(COC)cc4)C3)noc2n1 19521992 MXILPCHUFKRLMV-INIZCTEOSA-N 447.457 4.970 0 40 IJAB COc1ccc2c(c1)OC1(CCN(C[C@H](O)c3ccc(-c4ccccc4)cc3)CC1)C[C@@H]2O 19563048 KWJNFTLACQOOPU-UIOOFZCWSA-N 445.559 4.746 0 40 IJAB CN(C)c1nc2ccccc2cc1CN1CC[C@H](c2cc(COc3ccccc3F)n[nH]2)C1 19704712 CIBSDLCRSBRJRB-IBGZPJMESA-N 445.542 4.732 0 40 IJAB O=C(Nc1sc2c(c1[C@@H](c1ccccn1)N1CCOCC1)CCCC2)c1ccccc1 20192905 NGILJVYBLDUJKV-HSZRJFAPSA-N 433.577 4.696 0 40 IJAB CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(Oc2ccccc2)c1 20637525 ROZGUSSLRWGWCC-FGZHOGPDSA-N 427.460 4.549 0 40 IJAB C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N1CCC(CCc2ccc(OCC)cc2)CC1 21470229 LWKDLKNOGFZZAM-FQEVSTJZSA-N 432.564 4.772 0 40 IJAB Cc1cc(-c2cc(C(=O)OCc3nnsc3Cl)c3cnn(C(C)C)c3n2)c(C)o1 21597438 ZPNRGSHFCDCIGV-UHFFFAOYSA-N 431.905 4.751 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 22521553 CWPANUCAHQLATL-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1Cc1ccccc1 22773957 KPVOMXWJBSEOSM-NTEUORMPSA-N 425.576 4.547 0 40 IJAB CC(=O)NCCc1ccc(C(=O)[C@H](C)Sc2nccn2-c2ccc(Cl)cc2)cc1 26042468 WAUYHIXKSYGSEK-HNNXBMFYSA-N 427.957 4.568 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)N4CCC[C@@H]4c4cccnc4)c(=O)c23)cc1 29300761 FTLDNZCQALHFKU-OAQYLSRUSA-N 444.560 4.582 0 40 IJAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N[C@H](c1ccccc1)c1cc2ccccc2o1 32845955 VTVNPNVASTXUAM-JUYOQADGSA-N 442.559 4.971 0 40 IJAB O=C(c1cc(Br)ccc1Cl)N1CCc2nc(-c3ccccc3)ncc2C1 32913593 OINPXPHDYXLCTK-UHFFFAOYSA-N 428.717 4.758 0 40 IJAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(C(N)=O)cc1 36214017 HGNFQLLCMVHBRO-MRXNPFEDSA-N 442.544 4.962 0 40 IJAB COc1ccc([C@@]2(O)c3c(ccc4c3O[C@@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1 49180745 CPWPNTRWIIAFEG-DOEKTCAHSA-N 449.547 4.809 0 40 IJAB biogenic,in-vitro CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1 57313829 YXFKJKRXENHMDL-FYWRMAATSA-N 429.520 4.657 0 40 IJAB Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)c1 67207305 WHPLCDYMDDPJTK-UHFFFAOYSA-N 437.297 4.915 0 40 IJAB COc1ccc2c(c1)N[C@@]1(COC3(CCN(Cc4ccc(C)s4)CC3)C1)c1cccn1-2 72327213 AFLMLYHICJSJNX-VWLOTQADSA-N 435.593 4.932 0 40 IJAB O=C(c1ccc(-c2ccsc2)cc1)N1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 96103465 CUDMHHRFXODWMM-HXUWFJFHSA-N 431.966 4.757 0 40 IJAB O=S(=O)(NCc1ccc(Cl)cc1)c1cc(Br)cc(C(F)(F)F)c1 98071672 KZPNHWZSTVMQDX-UHFFFAOYSA-N 428.657 4.600 0 40 IJAB CN(C)CCNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 100657909 ZZRDIYFMTFNNPO-HDICACEKSA-N 443.657 4.629 0 40 IJAB CCCc1cc(C(=O)NC[C@H]2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)CC2)no1 100658065 WKSPCFXUVQCVGT-HDICACEKSA-N 448.567 4.581 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 101189071 YVQBNAIXGYPVKK-UHFFFAOYSA-N 448.548 4.595 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(F)c3)C2=O)cc1 102764071 WMNHFELYSHGHNV-KMDXXIMOSA-N 446.478 4.666 0 40 IJAB C[C@@H]1C(=O)Nc2cc(C(=O)N[C@H](CC(F)(F)F)c3ccc(Cl)cc3)ccc2N1C 108460785 CWYQBCAAWVCLKE-BDJLRTHQSA-N 425.838 4.540 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CS(=O)(=O)N2CCCC2)cc1 216365883 QCYNVLRXSWXMMA-UHFFFAOYSA-N 446.878 4.537 0 40 IJAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CCN(Cc2ccccc2Cl)CC1 219410728 GVNWWCUNDGFSOV-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB COc1ccc(C(C)C)cc1S(=O)(=O)NCCCNc1ccnc2cc(Cl)ccc12 223014633 HLMKMFPUVYCXJV-UHFFFAOYSA-N 447.988 4.801 0 40 IJAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223039877 BDCQYIZVXBBZJT-OAQYLSRUSA-N 449.016 4.561 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223134663 QVKUALXRKIHQIH-JOCHJYFZSA-N 426.626 4.950 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223312651 IQSFSJMULUBNNN-FQEVSTJZSA-N 437.367 4.542 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCCCOC(C)C)cc1 223423406 NHFVOOPHRPRWAX-UHFFFAOYSA-N 448.585 4.588 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 223516529 KOHWNHVKXKFMPO-LJQANCHMSA-N 447.044 4.949 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1-c1nccs1 223525554 VSKPHVMFZYVOQB-NHCUHLMSSA-N 446.605 4.513 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224042886 HXWBPHRIJLFDSB-IBGZPJMESA-N 445.003 4.976 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2c(C)cc(C)cc2C)cc1OC 224240931 YHNWJHUPNABGOX-ZHZULCJRSA-N 434.492 4.632 0 40 IJAB O=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 224554179 HIDIQUACCARRAM-UHFFFAOYSA-N 426.563 4.749 0 40 IJAB CSc1ccccc1N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)S(C)(=O)=O 224880741 PZUQXCGAHMSCHS-UHFFFAOYSA-N 444.622 4.605 0 40 IJAB COc1cccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224954868 NEEGFZOPDCCIQO-OAQYLSRUSA-N 436.596 4.721 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225575744 MJKONKJLYVQZKK-RXVVDRJESA-N 430.976 4.749 0 40 IJAB COc1ccc(-c2noc(CNC(=O)c3cccc(OCc4ccccc4Cl)c3)n2)cc1 225781179 FNOZBKUHSXEYKB-UHFFFAOYSA-N 449.894 4.908 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1NC(C)=O 225878958 NINPLQRASSNBMV-QHCPKHFHSA-N 440.590 4.743 0 40 IJAB Cc1cccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1C 225986903 LRIQQOFTJMEXBM-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB COc1ccccc1CN(C(=O)COc1c(OC)cccc1C(=O)O)[C@H](C)c1ccccc1 257285305 PGNUTZIFRRMFSR-GOSISDBHSA-N 449.503 4.571 0 40 IJAB O=C(NC1CCCCC1)c1nc(-c2ccc(F)cc2)n(-c2ccc(Br)cc2)n1 408692055 CJFQGZRWGFHHCN-UHFFFAOYSA-N 443.320 4.898 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)c1ccccc1 408843431 MQHSMVLJFOTGGM-RCCKNPSSSA-N 443.455 4.658 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 409029175 YWZXFJGUSFTVNK-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)cc1 409199440 DGFXXKUQUBGZAO-UHFFFAOYSA-N 428.561 4.960 0 40 IJAB O=C(COc1cccc(Cl)c1)N1CCC[C@@]2(CCCN2Cc2cccc(F)c2)CC1 585099961 BIEYKFDKWZZFBW-XMMPIXPASA-N 430.951 4.905 0 40 IJAB Cc1cc(C)n([C@@H](CNC(=O)CCc2ccccc2Br)c2cccs2)n1 585369166 QOIHWKJDUOABDG-SFHVURJKSA-N 432.387 4.662 0 40 IJAB COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3)CC2)cc1 643570534 IOTSGZWMIJGDRP-UHFFFAOYSA-N 436.596 4.655 0 40 IJAB O=C(Nc1ccc2c(cnn2C(F)F)c1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 676596546 XTYPSJAPOYTWFJ-OAQYLSRUSA-N 448.429 4.626 0 40 IJAB C[C@H]1CN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)ccn2)c2ccccc2C(=O)N1 1266649462 LHJQNADZWQTWBB-AWEZNQCLSA-N 425.410 4.546 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)cc1 898599 XFTIRRWXNOKSBH-UHFFFAOYSA-N 444.560 4.945 0 40 IJAB COc1cc(C)c(C(=S=O)S(=O)(=O)c2ccc3ccccc3c2)c(C)c1C(C)C 1000232 VUDKUOCXEJEMEU-UHFFFAOYSA-N 428.575 4.754 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2 1341538 ULNIYVUNTHRJJL-XMMPIXPASA-N 446.503 4.845 0 40 IJAB Cc1ccc(CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1 1355414 QZKQWVMQCHDHMV-UHFFFAOYSA-N 440.543 4.898 0 40 IJAB CSc1ccc([C@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc1 1427610 KPUVLMUTOJASNH-MRXNPFEDSA-N 430.323 4.502 0 40 IJAB CCCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CC[C@@H](C)C2 2092784 APRROCUMRVKTDW-VIIAAUOXSA-N 427.522 4.820 0 40 IJAB Cc1oc2cc3oc(=O)c(CCC(=O)Nc4ccc5c(c4)OCCO5)c(C)c3cc2c1C 2095627 MBSZFWLGPGBQEK-UHFFFAOYSA-N 433.460 4.807 0 40 IJAB biogenic COc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc(OC)c(OC)cc3c2=O)cc1 2691251 ROJQHBGUQJLHOL-UHFFFAOYSA-N 443.499 4.615 0 40 IJAB CCc1nc(SCC(=O)c2cc(C)n(CCOC)c2C)c2c3c(sc2n1)CCC3 2890955 YDTYGDUNXJFQMP-UHFFFAOYSA-N 429.611 4.782 0 40 IJAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2cccnc2)cc1 4142129 RMGDBFVOOVAVQD-NRFANRHFSA-N 436.309 4.844 0 40 IJAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Cl)cc2Cl)c2cccnc2)cc1 8718005 NTQPRLZNNPDVAY-HXUWFJFHSA-N 449.359 4.642 0 40 IJAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccc(F)cc3)CC2=O)c1 8758524 PCRBZFFIJQHUFL-GOSISDBHSA-N 445.494 4.761 0 40 IJAB O=C(CSc1nnc(C2CCCCC2)o1)Nc1ccccc1C(=O)NC1CCCC1 8980335 SQFXRUHYMSUZMB-UHFFFAOYSA-N 428.558 4.521 0 40 IJAB O=C(COC(=O)c1ccccc1COc1ccccc1)Nc1ncc(Cl)cc1Cl 9125020 KJDZSELTKJTEHQ-UHFFFAOYSA-N 431.275 4.763 0 40 IJAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)N1CCN(c2cccc(C)c2)[C@@H](C)C1 9193106 PHIPCQWLNYIXEY-INIZCTEOSA-N 438.503 4.535 0 40 IJAB COc1ccccc1CNC(=O)c1cc(OC)c(OC)cc1NC(=O)CCC1CCCC1 9441834 CCDRGWGBNJGJPH-UHFFFAOYSA-N 440.540 4.551 0 40 IJAB CCSc1nnc(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)s1 9603228 KZUPEBDVBFHTLN-UHFFFAOYSA-N 433.559 4.809 0 40 IJAB COc1ccc(C[C@H](NC(=O)c2ccc(Br)o2)c2ccc(OC)cc2)cc1 9703924 FJKPLZJHJGDQOT-SFHVURJKSA-N 430.298 4.773 0 40 IJAB CC(C)OCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9850456 BHIDEVVUVCESQE-HKUYNNGSSA-N 443.009 4.622 0 40 IJAB Cc1ccc(C(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc32)cc1 10156767 STQZZTORAQLWIF-UHFFFAOYSA-N 439.298 4.651 0 40 IJAB COc1cc(C(=O)O)c([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc1OC 12192916 HRFVOVVFIBYZIV-YKSBVNFPSA-N 430.460 4.644 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 12788170 MOPCKWKQGKURPL-CHWSQXEVSA-N 446.960 4.621 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OCC 13002546 CJULPMPJKFQHHM-INIZCTEOSA-N 446.594 4.662 0 40 IJAB COc1ccc(NC(C)=O)cc1/N=C/c1cc(Br)cc(Br)c1O 13137904 QMONVQAHJQFLDA-UFWORHAWSA-N 442.107 4.635 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccoc3)c(-c3ccoc3)n2)cc1C 13570047 GGNHEHKANFSBLP-UHFFFAOYSA-N 434.477 4.633 0 40 IJAB Cc1ccc(/C=C/c2nn(CN(C)Cc3ccc(Br)s3)c(=S)[nH]2)o1 14197736 MLONLKDJHLRNDT-VMPITWQZSA-N 425.377 4.926 0 40 IJAB CCNC(=O)c1cccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2ccc(C)cc2)c1 15024241 ZYVJUOJLYJPBSU-UHFFFAOYSA-N 442.494 4.989 0 40 IJAB Oc1nc(-c2ccncc2)nc2c1CCN(Cc1ccccc1OCc1cccc(F)c1)C2 19349378 CZJFIXLLFJXHRI-UHFFFAOYSA-N 442.494 4.521 0 40 IJAB COc1ccccc1-c1ccc(CN2CCCC[C@H]2c2ncc(C(=O)N(C)C)c(C)n2)cc1 19765572 JHPWYDWEEIGAQN-DEOSSOPVSA-N 444.579 4.890 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cc(F)ccc3F)cc2)cc1 20024329 VJHINGYUMQRUFB-UHFFFAOYSA-N 430.476 4.645 0 40 IJAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 20062047 XKGPDAOCOHWBEG-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB CC(C)[C@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1ccc2c(c1)OCCO2 21449015 NHEMCIURXIYXNY-DEOSSOPVSA-N 442.462 4.837 0 40 IJAB CC[C@H](C)N(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256602 DDNJEHUEXXQETL-HNNXBMFYSA-N 449.960 4.696 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1 28206592 KFCKNNIHMXZJQV-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cc(F)ccc4F)cc3)n2)cc1 32578513 ZMZQKRFGAHLTMY-UHFFFAOYSA-N 437.402 4.708 0 40 IJAB O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290511 GWWWNHZZKHJFPK-OAHLLOKOSA-N 438.890 4.701 0 40 IJAB COC(=O)c1ccc(C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)cc1 36773821 FINSNSVGVWLFKK-VMPITWQZSA-N 429.472 4.605 0 40 IJAB CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(C(=O)c2cc3cc(OC)ccc3nc2C)c2ccccc21 58292278 ZDFSZARWODGXDG-QQMNAOGKSA-N 445.563 4.989 0 40 IJAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccc(C(F)(F)F)cc2)c1 67246463 WKPRMEMDSALCCX-UHFFFAOYSA-N 430.430 4.570 0 40 IJAB COc1cc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc(OC)c1 67289859 XKQXSBOQKVMHIN-UHFFFAOYSA-N 448.548 4.761 0 40 IJAB Cc1nc(C[C@@H]2CCCN(C(=O)c3cccc(F)c3F)C2)cc(Nc2ncc(C)s2)n1 72382926 LFGWNECBUXFKIA-HNNXBMFYSA-N 443.523 4.667 0 40 IJAB CCS(=O)(=O)c1ccc(Sc2ccccc2C(=O)NCc2ccc(C)cc2)cc1 78932132 NXLCPBHBIMOYKG-UHFFFAOYSA-N 425.575 4.870 0 40 IJAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@@H]4c2ccccc2)cc1 85879973 NHXLEVQANUCFRQ-GOSISDBHSA-N 428.440 4.918 0 40 IJAB biogenic Cc1nnc(-c2ccc(C(=O)N3CCC[C@H](Cc4nc(C5CCCCCC5)no4)C3)cc2)o1 89736373 NNEOIUYBDJWVKM-GOSISDBHSA-N 449.555 4.961 0 40 IJAB Cc1ccc2c(-c3cc4c(CN5CCCC[C@H]5CCO)cnc(C)c4o3)cc(=O)oc2c1 95479064 SAEDMNIMEGEWFI-IBGZPJMESA-N 432.520 4.955 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc(C)cc1C 219125164 COECQJDXVVHXKG-XZOQPEGZSA-N 430.614 4.732 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(C)cc1 220724156 HAWLXMIFZNBAQS-VQTJNVASSA-N 437.005 4.769 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222505698 ZQEPFQPKDOOXDB-LJQANCHMSA-N 440.968 4.787 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 222575340 MEVHXQALCBYBMC-HSZRJFAPSA-N 430.614 4.734 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 222627041 NOVOYQRUICYBOQ-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 222989739 PRPSHKGWOBFMKK-IBGZPJMESA-N 442.625 4.551 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 223424816 SVYVPJKHRQOAFY-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)c1 223997092 WBBNWYHKPQVVMK-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 224406131 JJPNWZBPHYJMJV-HSZRJFAPSA-N 440.559 4.688 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225279953 XVUQBHWZXNAXKA-QFIPXVFZSA-N 442.575 4.836 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)s1 225583985 HJZMGRSHDVNHFL-LEWJYISDSA-N 440.569 4.592 0 40 IJAB COc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225651703 OWSUJWXMVYDSTQ-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3C[C@@H](C)C[C@@H](C)C3)cc(C(F)(F)F)n2)cc1 225946288 NYBFTSXKFDOQLO-GASCZTMLSA-N 437.535 4.773 0 40 IJAB O=C(COc1cccc(F)c1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257217480 CZDLYEOGBZCZSA-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB COc1ccccc1CCC(=O)NC[C@H]1CC[C@H](c2nc(C)ncc2-c2cc(C)no2)CC1 257272504 NCQLFOIRANJXQQ-XUTJKUGGSA-N 448.567 4.780 0 40 IJAB COc1ccccc1CN(CC(=O)O)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257274668 NMAJJTQOVOCGKQ-UHFFFAOYSA-N 449.551 4.596 0 40 IJAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 408669157 WXMBOTOBJPZDFV-LRGYGIHKSA-N 445.437 4.732 0 40 IJAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S1 408810530 TWBRIUQVMIMGQE-UHFFFAOYSA-N 435.481 4.725 0 40 IJAB O=Cc1cc(Br)c(OCc2ccc(F)cc2)c(I)c1 408860242 ZDTGEABPLJJTJX-UHFFFAOYSA-N 435.030 4.584 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1cccc2ccccc12 409126990 GNQDWDUXXUBRAC-CIAFOILYSA-N 449.484 4.548 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1ccc(C)cc1 409131811 OXQDHRJEQCJQKT-KGENOOAVSA-N 427.522 4.655 0 40 IJAB Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCCC2)cc1C 409214118 RGJWRGRTYIQVQQ-UHFFFAOYSA-N 434.609 4.774 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1[C@@H](C)NC(=O)N1CCC[C@H](N2CCCC2=O)C1 601322276 PMNJKYWPLZNCJT-QAPCUYQASA-N 447.004 4.629 0 40 IJAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@H](CO)c1ccsc1 681201193 KJYBVHJDWQIQKB-OAQYLSRUSA-N 426.488 4.957 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCO[C@H](c2cccc(Cc3c(F)cccc3F)n2)C1 1848355633 YFZKOMJETDZXAM-VWLOTQADSA-N 447.485 4.575 0 40 IJAB COc1ccc(CC(=O)Nc2cscc2S(=O)(=O)c2ccc(Cl)cc2)cc1F 2037845514 HGFDZEVUHPOXDS-UHFFFAOYSA-N 439.917 4.563 0 40 IJAB COc1cc(-c2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)cc(OC)c1OC 632752 TWEZJKUVZHPKFN-UHFFFAOYSA-N 436.415 4.564 0 40 IJAB O=C(COC(=O)c1cccc(NC(=O)c2ccccc2Br)c1)c1ccccc1 836537 YUAUYHFRFONGOB-UHFFFAOYSA-N 438.277 4.741 0 40 IJAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 915973 WVCZXPLEDVDBMM-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CCc1ccc2c(c1)cc(CN(C(=S)NCc1ccccc1)C1CCCC1)c1nnnn12 1346597 YRKOVCPUQLFMDH-UHFFFAOYSA-N 444.608 4.659 0 40 IJAB CCN(CC)CCOC(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1 1664913 DXHFLIWWQFYXBI-UHFFFAOYSA-N 434.334 4.592 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 2234892 IMAQVEMXJXPLLV-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB CCOc1ccccc1NC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)ccc2c1N 2328681 JDESGFCFUBWXJO-UHFFFAOYSA-N 433.489 4.925 0 40 IJAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 2616930 SRRMCADEJPEMCY-UHFFFAOYSA-N 441.915 4.716 0 40 IJAB Cc1ccc(C(C)(C)C)c(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1 3281697 PZGQQYCPMDUPDB-UHFFFAOYSA-N 434.513 4.889 0 40 IJAB C[C@@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl 3328269 HNIDOZIRNJMWLC-SNVBAGLBSA-N 431.703 4.770 0 40 IJAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(Br)cc1F 3330291 WMRFMKSLQCXING-UHFFFAOYSA-N 439.284 4.584 0 40 IJAB COCCn1c(S[C@H](C(=O)c2ccccc2)c2ccccc2)nnc1-c1ccncc1 3332757 DOAUXYYTFPSZJA-QFIPXVFZSA-N 430.533 4.703 0 40 IJAB COc1ccccc1-n1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2ccccc2c1=O 3362735 RVEKAQOWPPKNHV-KRWDZBQOSA-N 445.544 4.538 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 3372493 TUHMIPGSDVRLFU-UHFFFAOYSA-N 439.924 4.730 0 40 IJAB O=C(CCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1 4627510 UPTFIIZNASIFGX-UHFFFAOYSA-N 429.845 4.678 0 40 IJAB Cn1c(Cc2ccccc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 6223861 MFNCRCDKYGGUIG-UHFFFAOYSA-N 426.630 4.992 0 40 IJAB COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)[C@@H](c3ccccc3Cl)C2)cc1 6924946 ZRTXJTLAOSANQF-HSZRJFAPSA-N 445.906 4.687 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](N[C@H](C)c2ccc(-n3cncn3)cc2)c2ccccc2)c1 7664635 MNWKOVXZYAPSDN-NLFFAJNJSA-N 425.536 4.915 0 40 IJAB COc1cccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)c1 8667114 DTABBKIZIHGZTM-QHCPKHFHSA-N 425.444 4.533 0 40 IJAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1OC 8903835 SUQCRCLGWFOJRL-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccccc1 8926212 NNCBEIGAASGNDG-AQTBWJFISA-N 444.288 4.641 0 40 IJAB C[C@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9111707 CZOCTTWUQNRYRT-SFHVURJKSA-N 430.533 4.966 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccccc3F)cc21 9174430 ALJFGWVVPIZLFP-UHFFFAOYSA-N 448.560 4.565 0 40 IJAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1Cc1ccccc1 9376162 SUPPRAZVLFOFOR-UHFFFAOYSA-N 434.590 4.789 0 40 IJAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1 9465688 PPFOIUIOKLJPHK-UHFFFAOYSA-N 441.516 4.644 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(Cl)cc1 9513989 LJBNKIFYDFJUEP-OAHLLOKOSA-N 426.973 4.827 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1cccc(Cl)c1 9536151 CXTFYZIHSKLXSL-GOSISDBHSA-N 446.935 4.647 0 40 IJAB CCCCCn1nc(C(=O)OCC(=O)Nc2ccccc2[C@@H](C)CC)c2ccccc2c1=O 9561768 IWODFJPKXPSSAN-SFHVURJKSA-N 449.551 4.896 0 40 IJAB Cc1csc(SCc2cc(=O)c(OC(=O)COc3ccc(C(C)C)cc3)co2)n1 9739749 BIVYOQSNOYDWGF-UHFFFAOYSA-N 431.535 4.805 0 40 IJAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(N(CC)CC)cc2)n1-c1ccccc1 10072958 GDSQDEYCWMTXAO-GOSISDBHSA-N 437.613 4.787 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)c1 10110297 JSLMXWKADLGSSZ-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 10755988 CBHMJYOVDQYDAX-QGZVFWFLSA-N 442.562 4.580 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)c(C)c1 11111709 QGFDXQUISGIKKB-KBXCAEBGSA-N 446.956 4.639 0 40 IJAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2cccc3ccccc23)n1 12007787 PKCBRGRHPINDJJ-UHFFFAOYSA-N 439.475 4.745 0 40 IJAB CCOC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1OC 12413600 GZYWNKRXPQCTJH-UHFFFAOYSA-N 447.535 4.905 0 40 IJAB O=C(Nc1ccccc1O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 12507914 FVGUCSCTUWFONP-UHFFFAOYSA-N 437.304 4.752 0 40 IJAB O=C(Nc1ccc2c(c1)OCCCO2)c1cc(Br)c(Br)s1 12921872 TVMCYEHNRHLCFV-UHFFFAOYSA-N 433.121 4.687 0 40 IJAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccc(F)c(F)c1F 13038706 HCYROJPKKXXKCI-UHFFFAOYSA-N 448.272 4.700 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccc(OC)cc2)cc1 13686284 FDJZELPCVFLZPD-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB C[C@@H](NC(=O)c1ccccc1I)c1ccc(Br)cc1 14391449 NZSHAERJIDVGNC-SNVBAGLBSA-N 430.083 4.545 0 40 IJAB O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15351331 RNBDJUMTNNLAFC-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)Nc3cccc(C)c3C)nc2c1 15865441 HIYRBJIHUPTGSP-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB O=C(Nc1cccc(CNCc2ccccc2CN2CCOCC2)c1)c1ccccc1Cl 17318141 FLUSHTUMKWZGDO-UHFFFAOYSA-N 449.982 4.714 0 40 IJAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1Cl 19631275 FGQIPUOTICLDSB-UHFFFAOYSA-N 440.352 4.723 0 40 IJAB CN1CCc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 20392435 JLSDQMWNIVHVFZ-UHFFFAOYSA-N 433.602 4.770 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2cccc(C)c2)no1)CC(C)C 22256546 YDINXFRXDRXONN-UHFFFAOYSA-N 449.960 4.554 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c(C)c1 22279930 YDERQUPQIIQEGU-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB COc1ccccc1[C@@H](CNc1nc(-c2ccncc2)nc2ccccc12)N1CCCC1 25165175 QTSACRKCWAFQPI-HSZRJFAPSA-N 425.536 4.949 0 40 IJAB Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3c(F)cccc3F)cc21 28049133 GLKBIHLZCYJVRV-UHFFFAOYSA-N 425.460 4.559 0 40 IJAB O=C(Nc1nccs1)c1nc(SCc2ccc(Cl)cc2)ncc1Br 28403483 MPSLAMCEIZCESS-UHFFFAOYSA-N 441.763 4.894 0 40 IJAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc5c(c4)OCCO5)cc3)n2)cc1 32578478 QYPCVLYKGRWXSJ-UHFFFAOYSA-N 443.459 4.501 0 40 IJAB CC[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C12CC3CC(CC(C3)C1)C2 36614110 BWFDCTPRWWBZFE-ZTYFUTMOSA-N 433.596 4.848 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(C)cc1 38754799 RFHPEGYOXINNNH-FQEVSTJZSA-N 437.005 4.771 0 40 IJAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 40071025 UIWSGYSQMDQOPN-UHFFFAOYSA-N 438.449 4.971 0 40 IJAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Nc1cccc(-c2nnco2)c1 72311281 GNFPGWDXICGLDX-UHFFFAOYSA-N 438.875 4.883 0 40 IJAB Cc1cccc(Nc2cccc([C@H]3CCCN3S(=O)(=O)Cc3cccc(Cl)c3)n2)n1 72375690 BBAXHPNOUJUEDC-HXUWFJFHSA-N 442.972 4.849 0 40 IJAB CCOC(=O)COc1ccccc1[C@@H]1CC(c2ccsc2)=NN1C(=O)c1ccccc1 95945195 DVOHZZCVAGLQMX-NRFANRHFSA-N 434.517 4.682 0 40 IJAB Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3I)C2=O)cc1 106701604 MMBAFADKPOXFPR-YBEGLDIGSA-N 435.286 4.836 0 40 IJAB CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 223268512 FSXJYBNNNIXIMU-MRXNPFEDSA-N 438.574 4.801 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccccc1 223878502 NCVXAZDXYAOXRC-CQSZACIVSA-N 425.381 4.639 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccs3)c(Cl)c2)cc1 224093945 IDIRTUBVUMNZJH-UHFFFAOYSA-N 434.970 4.783 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 224838245 KMEXBSKSIGETTB-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 225197374 DNCNOTJZWOIYKF-RTBURBONSA-N 430.976 4.668 0 40 IJAB Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCCN(Cc3cccc(-c4cccc(F)c4)c3)C2)n1 257216312 CTZFPAFPLUOICF-HHHXNRCGSA-N 446.570 4.847 0 40 IJAB O=C(N1CCC[C@H](Cc2cccc3cccnc23)C1)C1(c2ccccc2F)CCOCC1 257324035 WMWPCKBUHTYVFJ-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB CCN1CCN(Cc2ccc3cc[nH]c3c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 257331819 XUKAGJVTQGTFTB-RUZDIDTESA-N 438.575 4.753 0 40 IJAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl 408648676 XZNHCLRTZUVLSC-UHFFFAOYSA-N 437.323 4.847 0 40 IJAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c1 408662482 IYMHOZCLEPIQKJ-UHFFFAOYSA-N 444.487 4.516 0 40 IJAB Cc1cc(C)cc(-c2nnc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)s2)c1 604263692 HGEZJCXHDPNFRP-UHFFFAOYSA-N 445.548 4.511 0 40 IJAB CC(C)n1cc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cn1 1671300512 DVNLSBMHKFOHNM-HXUWFJFHSA-N 448.386 4.637 0 40 IJAB O=C(O)COc1cc2c(cc1-c1cc(-c3cccc(F)c3)n(Cc3ccccc3)n1)OCO2 2037872797 VDXBYKOEZVVUQC-UHFFFAOYSA-N 446.434 4.597 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2Cl)n2nc(-c3ccccc3)nc2N1 949706 XIIFFPVJZXFAJO-NRFANRHFSA-N 442.910 4.921 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1327125 IMJSZOFECYGIOR-NRFANRHFSA-N 439.943 4.957 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@H](c2c(OCc3ccccc3)ccc3ccccc23)NC(=O)N1 1467301 MZMNWWVJFDSNNT-XMMPIXPASA-N 430.504 4.998 0 40 IJAB COc1ccc(-c2coc3cc(OC(=O)c4c(OC)cccc4OC)ccc3c2=O)cc1 2157743 YXFFMCCVVBFNGF-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3269125 CLLWWWRNSAKSLM-UHFFFAOYSA-N 441.620 4.785 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccccc3OC(F)F)s2)cc1 3352282 RMPFLMNTDDEUNT-UHFFFAOYSA-N 438.481 4.623 0 40 IJAB Nc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1 4124752 JJIUBUHFVZBAKC-QHCPKHFHSA-N 441.314 4.583 0 40 IJAB O=C1CCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2N1Cc1ccccc1 8840643 VFNJIOHOBWPWSY-UHFFFAOYSA-N 426.925 4.620 0 40 IJAB O=S1(=O)C[C@H]2N=C(SCc3cccc4ccccc34)N(c3ccc(Cl)cc3)[C@H]2C1 9060788 IUUISDBAXDFPHJ-RTWAWAEBSA-N 442.993 4.768 0 40 IJAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1cccc3ccccc13)N2c1ccc(Cl)cc1 9060791 IUUISDBAXDFPHJ-LEWJYISDSA-N 442.993 4.768 0 40 IJAB Cc1ccc(CN2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1 9063139 ICZVWBBZMMHPAX-UHFFFAOYSA-N 441.575 4.776 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)c1cc(C)n(C)c1C 9129185 RTRLOFGLILTOOL-ZHACJKMWSA-N 439.943 4.596 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C(C)C)no3)n2Cc2ccco2)c1 9167888 FSMUMOGGHSLSNJ-UHFFFAOYSA-N 437.525 4.737 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3Cl)cc21 9172464 WWFWSFUZXRSKGN-UHFFFAOYSA-N 436.961 4.548 0 40 IJAB COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)o1 9233220 JGPNPHVZQFXCQG-RQZCQDPDSA-N 435.885 4.597 0 40 IJAB CCOc1ccccc1S(=O)(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C 9278566 BIJCVQOQZBXTBF-UHFFFAOYSA-N 425.535 4.866 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3cccc(OC)c3)c3ncnn32)cc1 9288979 RCRARKSCECOVDH-RPWUZVMVSA-N 440.503 4.677 0 40 IJAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1c2ccccc2C[C@@H]1C 9320673 UEKRRFZNYAHPEY-HNNXBMFYSA-N 427.547 4.650 0 40 IJAB CCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)c1 9408948 PJXBAKDZVSGSIS-CLOONOSVSA-N 447.535 4.685 0 40 IJAB Cc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2cc3oc4c(c3cc12)CCCC4 9435898 LDMHTRFBTNZGOG-UHFFFAOYSA-N 433.479 4.767 0 40 IJAB CCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccccc1OC 9464370 FRIGJEPTXJISNB-UHFFFAOYSA-N 438.372 4.773 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)c1 9518809 VFJNXVOPTBCMNM-UHFFFAOYSA-N 442.338 4.840 0 40 IJAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(NC(=O)c2cccs2)c1 9647717 PZPKBRPYJOFZEV-UHFFFAOYSA-N 425.598 4.919 0 40 IJAB Cc1c([C@@H](c2cccs2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 9673303 WLUZGSBRFCYGCR-OAQYLSRUSA-N 444.512 4.538 0 40 IJAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1 9783448 XVLDSTUWZAIYDW-DEOSSOPVSA-N 426.520 4.856 0 40 IJAB COc1cccc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)c1 9908828 VQXMZRPESNMLLL-UHFFFAOYSA-N 446.887 4.823 0 40 IJAB O=C(CSc1ccc(NC(=O)c2cccs2)nn1)Nc1cccc(Cl)c1Cl 11739530 UKLHLUCUQKXPDP-UHFFFAOYSA-N 439.349 4.828 0 40 IJAB CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3c(F)cccc3F)nc12 12140864 XVGPSKBRBIKTKT-UHFFFAOYSA-N 433.524 4.962 0 40 IJAB Cc1[nH]c(SCC(=O)N2CCC(c3nc4ccccc4o3)CC2)nc1Cc1ccccc1 12549844 SFLQECDSGYWGSH-UHFFFAOYSA-N 446.576 4.948 0 40 IJAB O=C(Nc1ccccc1)C1CCN([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 12680550 NWWFEAQIIXZYHW-XMMPIXPASA-N 431.511 4.856 0 40 IJAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1 12704975 ICGVFHQYTDCWDD-UHFFFAOYSA-N 434.584 4.911 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)NCC(=O)Nc3cccc(Cl)c3C)o2)cc1C 12736426 VMFAHBJSUMBTSE-UHFFFAOYSA-N 425.916 4.608 0 40 IJAB C[C@H](OC(C)(C)C)[C@@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)C(=O)OC(C)(C)C 12769502 LNMFVVSPTMXWJC-JJRVBVJISA-N 430.010 4.851 0 40 IJAB Cc1cccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500254 OPGLLCYNVQXQQK-QFIPXVFZSA-N 448.571 4.571 0 40 IJAB CC[C@H](C(=O)Nc1cccc(Cl)c1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712659 KLCZXIXYMMAYNR-OAHLLOKOSA-N 435.760 4.830 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 13770398 GXKIREHZUOTFOE-SGNDLWITSA-N 446.478 4.666 0 40 IJAB COc1ccc(OC)c(CN(Cc2coc3ccc(Cl)cc3c2=O)C[C@@H]2CCCO2)c1 13994867 FZOQSZZZUDGWMH-FQEVSTJZSA-N 443.927 4.645 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2CC)cc1 14126571 PDHFKGTTZPOFKV-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CCn1nc(-c2cccs2)oc1=O 14245719 HFKJTGJRYKWLOH-UHFFFAOYSA-N 443.912 4.527 0 40 IJAB C[C@H](NC(=O)c1ccccc1I)c1ccccc1Br 14425898 RCMYRHHMMWKNFX-JTQLQIEISA-N 430.083 4.545 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccc(F)cc1)c1ccccc1Br 15373173 NVOAGWHPQYXNOT-UHFFFAOYSA-N 427.273 4.771 0 40 IJAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 15591358 NKOKCQRSZSIRQM-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1ncc(NCCC4=CCCCC4)c(Cl)c1=O)(C3)C2 16382988 VYUMNGISHXLUDJ-WDXRGRCHSA-N 431.964 4.579 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21 17178206 BDOQSJSGEFQVDC-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB COc1ccc(N2C(=O)/C(=C/NCCc3c[nH]c4ccccc34)c3ccccc3C2=O)cc1 19820051 OLCLXMZHKQZWER-JJIBRWJFSA-N 437.499 4.537 0 40 IJAB O=C(C[C@@H](C(=O)O)N1CCN(Cc2ccccc2)CC1)c1ccc(C2CCCCC2)cc1 20469939 UDFFFKINGMRYOI-VWLOTQADSA-N 434.580 4.578 0 40 IJAB Cn1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(=O)c2cc(F)ccc21 22236495 PQAAVMYUQRWMMR-UHFFFAOYSA-N 434.854 4.814 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C)c(C)c1 22279529 UWSKTPDJICIAEM-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 23137327 LREHHFSRXOFKCQ-UHFFFAOYSA-N 437.512 4.848 0 40 IJAB O=C([C@H](Sc1nnc(COc2ccc(F)cc2)o1)c1ccccc1)N1CCCCC1 24107705 OAPCAYUPYCRTQL-HXUWFJFHSA-N 427.501 4.634 0 40 IJAB CC(C)c1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 26781386 GRXJTADCJJQQRC-HHHXNRCGSA-N 444.619 4.957 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccco2)cc1 27061478 JQWCMJJBHOKGQB-XMMPIXPASA-N 431.517 4.915 0 40 IJAB CC[C@@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1)c1ccc(OC)cc1 30866225 ARHXVROMUQDNKT-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB CC(C)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2Cl)c2cc(F)ccc21 32104462 WUGGVSPIQKILEY-HSZRJFAPSA-N 438.890 4.945 0 40 IJAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)cc2)cc1 32910680 FBEBNCIELRDDDU-SANMLTNESA-N 449.551 4.826 0 40 IJAB Cc1nc(NC(=O)[C@@H](C(C)C)n2cnc3ccccc32)sc1Cc1ccc2c(c1)OCO2 32932084 FEJDGSSGVCXBHK-JOCHJYFZSA-N 448.548 4.957 0 40 IJAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 38854946 CGNQGFRXTBVDBZ-QFIPXVFZSA-N 445.538 4.606 0 40 IJAB O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57270839 FTJJZTAIDNCSKA-UHFFFAOYSA-N 445.538 4.750 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)cc1C 57428491 JSAWVIXFUBZPOC-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)N[C@H](C)c1ccc(OCC(F)(F)F)cc1 58159493 RDJXPHAKQIZTPN-MRXNPFEDSA-N 437.462 4.586 0 40 IJAB CC(=O)NC1(c2ccccc2F)CCN(Cc2c(C3CCCC3)[nH]c3ncccc23)CC1 72393716 NKHYOZNVEXTIEK-UHFFFAOYSA-N 434.559 4.987 0 40 IJAB COc1cc([C@@H]2SC(C)=Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc(OC)c1OC 95478039 BIRKSJKFKIWXDT-KUHUBIRLSA-N 447.557 4.631 0 40 IJAB CN1CCCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)CC1 96154668 OKCHBVJRSLNTOH-UHFFFAOYSA-N 436.512 4.535 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 219095422 BNBWVVYPILUFGE-SFTDATJTSA-N 437.005 4.769 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 222493672 SGPQXAPZCYKZHW-QHCPKHFHSA-N 426.626 4.950 0 40 IJAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)c(OC)cc3OC)N21 222647189 BUCGMKFKAJUVIQ-YXKWSERDSA-N 448.386 4.841 0 40 IJAB CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222761134 BCVMRDFVAAWENH-QZTJIDSGSA-N 432.318 4.846 0 40 IJAB COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCCc2ccccc2)c2ccccc2)cc1 223555357 ZXMIMHKULULQTM-SANMLTNESA-N 444.575 4.780 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 224039274 SSDJHJWECWDZIT-GOSISDBHSA-N 430.976 4.831 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3C)cc2)cc1 224535705 MBQPHVFQIIIBAK-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 224700986 HMVZHJCLQTXBLZ-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224767110 XBIHRCJAEASRJJ-AREMUKBSSA-N 444.575 4.539 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 225439365 ZFUKGDVIDMELNO-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB Cc1cccc2nc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5N(C)[C@H]4Cc3ccccc3)cn12 257277883 NZWPXAYGLGDJTE-CPIYQPHESA-N 442.607 4.731 0 40 IJAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)cn1 257306916 SWOFVJUIDSFLSO-HXUWFJFHSA-N 443.503 4.655 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1C[C@H]1CCCO1 260912178 FLLKRGSUBZHCOZ-QIJUGHKUSA-N 438.984 4.677 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1 408550207 BKMPKKCXUPKCDK-JOCHJYFZSA-N 442.625 4.776 0 40 IJAB COc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4ccccc4Cl)cc3)C(=O)O2)cc1 408981752 BHDQTHKSKFWSMO-KGENOOAVSA-N 433.847 4.912 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C1=O 409012933 RYACMFUMJXDIQK-NEIHUHTASA-N 448.544 4.986 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1 409137791 YWLIBZTXEWYJGW-UHFFFAOYSA-N 444.578 4.522 0 40 IJAB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C1=O 409149011 VUHDGDUDNJCKIZ-LDADJPATSA-N 448.338 4.711 0 40 IJAB COc1ccc(-c2nc(-c3cc4ccccc4nc3O)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547138208 BFDAJAVIZZCECP-UHFFFAOYSA-N 441.443 4.640 0 40 IJAB biogenic Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)c(=O)[nH]c2c1C 875364 NPELCXNMJQDPJQ-UHFFFAOYSA-N 425.573 4.817 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCc1cc(=O)[nH]c2c(C)cc(C)cc12 881626 CEUUYZMWILNMMR-UHFFFAOYSA-N 434.565 4.936 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)CCCC4 925306 GKUOWYKTVNWTOJ-UHFFFAOYSA-N 443.985 4.910 0 40 IJAB CCc1c(C)sc(NS(=O)(=O)c2ccc(Br)cc2)c1C(=O)OC(C)C 995293 YWNZXCJGSHCAQV-UHFFFAOYSA-N 446.388 4.747 0 40 IJAB CCCc1cc(=O)n2c(C(=O)Nc3ccccc3C)c(C(=O)Nc3ccccc3)sc2n1 1320834 BHHZPQRBPGSQMQ-UHFFFAOYSA-N 446.532 4.522 0 40 IJAB CCOc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)Nc1cc(C)on1 1355596 DVUVFPQDMGRFQP-UHFFFAOYSA-N 434.521 4.965 0 40 IJAB Cc1cc(Oc2coc3cc(OC[C@@H](O)CN4CCCC4)ccc3c2=O)cc(C)c1Cl 1810991 NKZUEHSHUVZSNA-KRWDZBQOSA-N 443.927 4.691 0 40 IJAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)c(C)c3cc2c1C 2109595 HCOCIDUQXBEECN-WXTAPIANSA-N 437.536 4.551 0 40 IJAB biogenic COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 2208340 PBMFHAKQNLZEKR-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB COc1ccc2c(Cl)c(C(=O)OCC(=O)N3CCc4ccccc43)sc2c1Cl 3262022 FRDFREYHSNVJBV-UHFFFAOYSA-N 436.316 4.963 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 6177281 IZDAOJHPIRBIDL-BEFAXECRSA-N 441.988 4.770 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCSc2ccccc21 8745767 FONHVRHQEQEIKA-UHFFFAOYSA-N 445.573 4.560 0 40 IJAB Cc1cc(C)nc(O[C@H](C(=O)O)C(OCCC(C)C)(c2ccccc2)c2ccccc2)n1 8983447 LPWBLANPHANKDT-HSZRJFAPSA-N 434.536 4.932 0 40 IJAB CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2c(F)cc(F)cc2s1 9151942 OEINEQDGNLEWQJ-UHFFFAOYSA-N 432.521 4.783 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc(OC)c2)cc1 9288283 YTLPGVJYAQJOAK-DEOSSOPVSA-N 440.503 4.981 0 40 IJAB Cc1ccc2c(c1)C1=C([C@H](c3cccc(Cl)c3)O2)[C@H](c2cccnc2)N2NC=NC2=N1 9291372 LFLPEGFPVWIPBS-GOTSBHOMSA-N 427.895 4.848 0 40 IJAB C[C@H](Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)C(=O)NC[C@@H]1CCCO1 9467285 FNHGIHZGBWBQSX-YJBOKZPZSA-N 429.973 4.514 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NCCc1csc(-c2cccc(F)c2)n1 9569536 RAGSDOIXVLIYTG-UHFFFAOYSA-N 425.312 4.994 0 40 IJAB CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3c(Cl)cccc3Cl)cc2)C1 9659703 XBQPVBLBOYPNOY-OAHLLOKOSA-N 435.351 4.698 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2cccc(F)c2)c2ccccc23)c1 9829922 LUKFPNSVFMSOLD-UHFFFAOYSA-N 447.495 4.610 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(CC)cccc3s2)cc1 9832370 PPUVOFXSOITLEB-UHFFFAOYSA-N 445.610 4.922 0 40 IJAB COc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccc(F)cc3)c2=O)c1 9959552 QPBIHNRKUXCTAY-UHFFFAOYSA-N 432.476 4.563 0 40 IJAB COc1cccc(NC(=O)[C@@H](Nc2ccc(N3CCCC3=O)c(OC)c2)c2ccccc2)c1 10184740 BGQFQDWMFITEEV-VWLOTQADSA-N 445.519 4.623 0 40 IJAB COc1ccc(Oc2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)ccc2OC)cc1 11294041 FOSZEZYASSAOGF-UHFFFAOYSA-N 432.476 4.875 0 40 IJAB O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(NC(=O)c2ccco2)c1 11361154 ODPVUTQFFMMVOL-UHFFFAOYSA-N 443.488 4.644 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cccc(OC)c4)=NN32)cc1 12196687 NZBTVZASNQQZPX-RCZVLFRGSA-N 444.487 4.733 0 40 IJAB O=C(Cn1c(SCc2ccccc2)nc2ccccc21)N[C@H]1CCOc2ccccc21 12520442 KBXZBQLAPLOZGX-FQEVSTJZSA-N 429.545 4.969 0 40 IJAB COc1ccc(-n2c(-c3ccncc3)nn(CN(C)Cc3ccc(C)cc3)c2=S)cc1 12552326 QIKKVLMFHUGDTN-UHFFFAOYSA-N 431.565 4.872 0 40 IJAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)[C@@H]1C 12565314 RWNYMRMYYVQYHZ-PMAPCBKXSA-N 449.526 4.776 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(OC)c(Br)c2)sc2c1CCCC2 12579356 UHWYZTQSDVQPJT-UHFFFAOYSA-N 438.343 4.827 0 40 IJAB CC[C@@H](Sc1nc(-c2ccc(Br)cc2)n[nH]1)C(=O)Nc1ccc(F)cc1 12779139 IDJXHWPHOZCJBK-OAHLLOKOSA-N 435.322 4.883 0 40 IJAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)[C@@H]1CCCCN1C(=O)c1cccs1 12822647 ZBTAWJPNQORTNK-KRWDZBQOSA-N 429.542 4.568 0 40 IJAB COc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1 12872108 PXRIXNRHWPEURU-UHFFFAOYSA-N 435.549 4.569 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 13579799 JYFMIVXVMPBZSJ-SZPZYZBQSA-N 434.561 4.996 0 40 IJAB CCCCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 14135325 UASFSWAKSGRAJB-UHFFFAOYSA-N 436.577 4.859 0 40 IJAB CC[C@H](Oc1ccc(OC)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14397873 FFSWRIUEMQYMPN-SANMLTNESA-N 444.575 4.786 0 40 IJAB CC(C)n1ncc2cc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3Cl)cnc21 14712230 FXUWZJBFWHNIQI-UHFFFAOYSA-N 429.311 4.816 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 16741497 MYWOCFOWVDBXGK-HXUWFJFHSA-N 448.500 4.639 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(Br)cc2I)c1 17096734 YQQTVCKQMRGXMM-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)cc1 17098413 OYMYOSZQCULXMX-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)C3CCCC3)CC1)N2 19084101 WQMRSYRQFVNGFL-FUHWJXTLSA-N 426.527 4.897 0 40 IJAB CCc1onc(C)c1C(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2 19521126 JTMIUODIYBPKJS-UKPHBRMFSA-N 439.482 4.807 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)c2cccnc2)C1 19528670 WDFHQQZWHGPOFM-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB Cc1nn(-c2ccc(Cl)cc2)c2nc3c(cc12)CN(CCCc1ccccn1)C(=O)O3 19565656 FKFATSDZDZUCQI-UHFFFAOYSA-N 433.899 4.725 0 40 IJAB CNC(=O)[C@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)c2csc(C)c2)C1 19571601 LCPHNVJSPAJEPE-SANMLTNESA-N 448.588 4.553 0 40 IJAB CN(C)C(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)CC2CCCCC2)CC1 19700408 BPYLDMOXRNJQSU-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB CC(C)(C(=O)N1CCC(c2ccc(C(=O)NC3CCCC3)cn2)CC1)c1ccc(F)cc1 19708400 QMXMFFYVTMDANV-UHFFFAOYSA-N 437.559 4.577 0 40 IJAB CCN(C(=O)c1ccc(N)nc1)[C@H]1CCO[C@@H](c2cccc(-c3cc(F)cc(F)c3)c2)C1 19712002 YLVLDFRRERFNKY-XZOQPEGZSA-N 437.490 4.991 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C(=O)c3ccccc3)CC2)sc1CCOc1ccccc1 19738735 HKVWTKKPNVSSQH-RUZDIDTESA-N 436.577 4.587 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CCc2ccccc2F)ncc1C(=O)Nc1ccccc1 19755859 WPDJWCMLEUJRBS-HSZRJFAPSA-N 446.526 4.863 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC[C@@H](c2ncc(C(=O)NCc3ccccc3)c(C)n2)C1 19763517 UUVVAGFSTLWDDU-KZTQLJDNSA-N 440.591 4.998 0 40 IJAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(CS(=O)(=O)N2CCCC2)cc1 19931587 KADYQRQJWFFPHB-UHFFFAOYSA-N 447.771 4.825 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1 20061428 MMTPRIQKDUPSEZ-UHFFFAOYSA-N 448.588 4.622 0 40 IJAB Cc1noc2nc(C3CC3)cc(C(=O)Nc3nc(CN4C[C@H](C)C[C@@H](C)C4)cs3)c12 22296496 ORMRJAHDLCKUPG-CHWSQXEVSA-N 425.558 4.595 0 40 IJAB Cc1ccc(-n2nc(C)c(NC(=O)c3cc(C)nc4c3nc3n4CCCCC3)c2C)cc1 24841625 OEVXLAIDKJCWNB-UHFFFAOYSA-N 428.540 4.829 0 40 IJAB CCn1c(CSc2nc3ccccc3s2)nnc1SCc1ccoc1C(=O)OC 24968161 UPMQPKHTURNXRZ-UHFFFAOYSA-N 446.579 4.872 0 40 IJAB CCOc1cc(CN[C@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccccc1 25357253 ZEZMCMPIRSBUIC-QFIPXVFZSA-N 432.520 4.716 0 40 IJAB COc1ccc(CN(C(=O)c2cnn(-c3ccc(Br)cc3)c2C)C2CC2)cc1 25477520 OAUHENOEMMJBEG-UHFFFAOYSA-N 440.341 4.757 0 40 IJAB CC(=O)NCCc1ccc(C(=O)[C@H](C)Sc2nccn2-c2cccc(Cl)c2)cc1 26047990 CSIQRXRIJAYZLK-HNNXBMFYSA-N 427.957 4.568 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)c(Br)c1 30753582 PZYCLGBNKKGVGT-UHFFFAOYSA-N 445.357 4.891 0 40 IJAB Cc1ccc2oc(C(=O)Nc3nc(-c4ccc(Br)s4)ns3)cc(=O)c2c1 32593925 WRIJICAPXXZCPB-UHFFFAOYSA-N 448.323 4.696 0 40 IJAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)c(Cl)c1 39964166 CLIFWFCUIUSCPX-OAQYLSRUSA-N 445.910 4.510 0 40 IJAB CSc1ccc(CNC(=O)c2nnn(Cc3nc(-c4ccc(C)cc4)oc3C)c2C)cc1 44168646 CDNDLRXBKIWILS-UHFFFAOYSA-N 447.564 4.559 0 40 IJAB Cn1c2c(sc1=O)[C@H](c1ccccc1OC(F)(F)F)CC(=O)N2c1ccc(F)cc1 49544877 ICFLVBBTITUGRN-AWEZNQCLSA-N 438.402 4.685 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1 57317144 FMBVEOBSCKPXNS-UHFFFAOYSA-N 437.628 4.926 0 40 IJAB COc1ccc(CC(=O)N[C@H](Cc2ccccc2)c2nn(CC(C)C)c3ncccc23)cc1 57774308 IZORZAQNEIXOBT-XMMPIXPASA-N 442.563 4.739 0 40 IJAB COc1ccc(C)cc1[C@H](C)NC(=O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1 58005085 XFFVKLQKZUPCIU-HNNXBMFYSA-N 449.532 4.616 0 40 IJAB O=C(CCCNC(=O)c1ccco1)NC1(Cc2ccc(Br)cc2)CCCCC1 58245685 PXAJTPXWMNDRPH-UHFFFAOYSA-N 447.373 4.614 0 40 IJAB CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)N(C(C)=O)c1ccccc1N2c1ccccc1 59121586 SNXYOABUFQWUKC-XMMPIXPASA-N 428.517 4.958 0 40 IJAB COc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2cccc(Cl)c2)C1 95116593 MEYPHKZVIGXCAQ-OAQYLSRUSA-N 426.925 4.889 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)C3[C@@H]4CCCC[C@@H]34)cc2)c1C 100152045 WKDSYQNDHLKHCO-WOJBJXKFSA-N 445.567 4.534 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 222503271 JICYXHQNFUKELV-CVDCTZTESA-N 442.625 4.900 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222624924 BLOZNIDZEWRPQN-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB COc1cccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 223050309 BLBIHUSHUNSYOR-LJQANCHMSA-N 442.625 4.651 0 40 IJAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCCOC(C)C 223125384 ITTKZTQXADPHNF-HSZRJFAPSA-N 445.003 4.621 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(C)(C)Cc3ccccc3)cc2C)cc1 223206204 VJJFDBQFLIDHBV-UHFFFAOYSA-N 436.577 4.855 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccccc1)S(C)(=O)=O 223332698 USDGOWMFBJETRQ-PGRDOPGGSA-N 446.613 4.549 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 224062257 RLKUMNYTMXBCMZ-GOSISDBHSA-N 434.577 4.738 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)nc1 224423435 SLCZFWDWEVEACV-XZOQPEGZSA-N 429.524 4.892 0 40 IJAB CC(C)C(NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C 224432526 FGJBAHIMLDXIJX-UHFFFAOYSA-N 437.005 4.571 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 224845692 KXBBLDBNPPRQAG-SFHVURJKSA-N 430.976 4.786 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 224923841 UDLIHTVEIVAQBJ-HNNXBMFYSA-N 437.433 4.872 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(OC)cc1 225123456 RGXFIGAPJAAYLN-VWLOTQADSA-N 436.596 4.802 0 40 IJAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4CCCC4)n3)CCCC2)cc1 225978848 KARLDTZYKPUSFV-UHFFFAOYSA-N 433.984 4.668 0 40 IJAB CCCc1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)no1 257213012 CFVONQYDCJAGDR-SAABIXHNSA-N 445.523 4.929 0 40 IJAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cc(C)on4)CC3)CO[C@H]21 257251746 JSBKIUBYNQDNMD-GHTZIAJQSA-N 440.540 4.553 0 40 IJAB CCn1cc(CCc2nc(NCCOc3ccc(F)cc3)ncc2C(=O)O)c2ccccc21 257294986 QWNDXZBCQXCHKK-UHFFFAOYSA-N 448.498 4.565 0 40 IJAB COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1S(=O)(=O)NC1CCCCC1 408680044 YBAOQTIXOFUFJP-UHFFFAOYSA-N 436.961 4.520 0 40 IJAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccc(Br)cc1 408973560 UHVQEZGBCQTMMZ-UHFFFAOYSA-N 447.716 4.972 0 40 IJAB CCOC(=O)COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OC 409212414 MBKHPLCFHVVCLD-WOJGMQOQSA-N 447.896 4.531 0 40 IJAB COc1ccc(Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)c(Cl)c2)cc1 585152217 BGMDGVCHRPCBBN-MTJSOVHGSA-N 434.904 4.911 0 40 IJAB Cc1cc(F)ccc1-c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)cc1F 604942009 GUDGJVUMKADVSL-XMMPIXPASA-N 434.486 4.560 0 40 IJAB CC(C)N1CCOCCOc2ccc(C(=O)NC3CCCC3)cc2Cc2cccc(c2)C1 643579617 DJZTYUTVFTWLPE-UHFFFAOYSA-N 436.596 4.569 0 40 IJAB Cn1cc(-c2ccnc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)n2)cn1 1261216352 RAVNHFHFPFTHNI-UHFFFAOYSA-N 440.894 4.998 0 40 IJAB Cc1ccc(-c2noc(C3=C(c4ccccc4)c4ccccc4S(=O)(=O)N3C)n2)cc1 1889303153 NQPQDUWRXCDPIV-UHFFFAOYSA-N 429.501 4.596 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)o1 905441 WYMGSEMEHIYCGN-UHFFFAOYSA-N 425.554 4.876 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1 920530 NOACGFZBPSWQOA-UHFFFAOYSA-N 438.431 4.588 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)c(C)c1 925308 BWPMGXADJMLHSK-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1105953 RRVYYKPAVGTXKK-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB Cc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@@]3(C)C(=O)c2ccc(F)cc2)cc1 1441872 HDNIEDLEUKFWRI-MZBJOSPHSA-N 429.447 4.665 0 40 IJAB COc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1 2122844 FMLIWRBWDKUAGV-ZCYQVOJMSA-N 437.499 4.968 0 40 IJAB biogenic COCCOC(=O)c1c(C)n(C)c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc12 2429597 PHMUTYQAMKBEFI-UHFFFAOYSA-N 443.368 4.564 0 40 IJAB biogenic CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F)c1ccccc1 2625346 AWZRCRLYVACNBU-UHFFFAOYSA-N 433.512 4.614 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc12 3238715 WTBLYDDHGWDDOE-UHFFFAOYSA-N 430.577 4.790 0 40 IJAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(Cl)cc4)c(=O)n3n2)cc1 3649143 QVOBBFMKCDTNHA-HKWRFOASSA-N 439.968 4.978 0 40 IJAB Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccccc3)c2)c2ccccc2c1=O 3652336 MFWLNDKPPZNEDW-UHFFFAOYSA-N 438.531 4.843 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@@H](c3ccccc3)C(C)C)n2)cc1OC 8937163 PRCHVKMCBISYNL-JOCHJYFZSA-N 425.554 4.753 0 40 IJAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCc3ccccc32)cc1OC 9139681 BHCKDRKRWIMQIJ-NRFANRHFSA-N 447.560 4.506 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cccc(Cl)c1C)S2 9239646 FIAKFFQYMASSEC-WOJBJXKFSA-N 441.988 4.899 0 40 IJAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1cccc(C(F)(F)F)c1 9254293 VSAYGRFOILNNRI-KXBFYZLASA-N 446.494 4.985 0 40 IJAB CCN(Cc1ccccc1)C[C@@H](O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1 9283105 WEXBZFNAXBELQT-XMMPIXPASA-N 435.564 4.693 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)ccc2ccccc12 9306064 LWXOGXXCGWYJQW-GOSISDBHSA-N 446.576 4.825 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NC1CCCCCC1 9309937 LVQLHUNXBWLWKM-QHCPKHFHSA-N 435.568 4.532 0 40 IJAB COc1ccc(OC)c(NC(=O)c2c(N)c(C(=O)c3ccc(Cl)cc3)n3ccccc23)c1 9316749 HAJDDHNYUIPARF-UHFFFAOYSA-N 449.894 4.675 0 40 IJAB CCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9435447 BGHPAZHBRPQECS-UHFFFAOYSA-N 442.556 4.538 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(-c3ccccc3)nc21 9461683 BXARGCSFIJPEJA-UHFFFAOYSA-N 441.535 4.768 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nc4ccccc4[nH]3)[C@@H]2c2ccccc2)cc1 9468574 YPSRVNBEHQXKRB-RDPSFJRHSA-N 440.503 4.695 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 9487824 QLICHYSDIVNPBM-UHFFFAOYSA-N 432.545 4.536 0 40 IJAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)s1 9509086 LPAPDSUGVZWHHQ-WMLDXEAASA-N 440.594 4.965 0 40 IJAB Cc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2-c2ccccc2)cc1 9559071 ACRMRFUKUGUNGR-UHFFFAOYSA-N 446.528 4.850 0 40 IJAB CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](c2cccs2)C(C)C)cc1 10853445 QEWJRXAHVMDKSY-IBGZPJMESA-N 430.599 4.971 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cccc(C(=O)N[C@H](C)c3ccc(OC)cc3)c2)cc1 12401880 OFVZVCOOEXHNFQ-HDICACEKSA-N 432.520 4.686 0 40 IJAB COC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2cccc(OC)c2)cn1 12798988 ACUNBKCOLYCSTD-UHFFFAOYSA-N 446.381 4.940 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2Cc2cc(=O)oc3cc(Br)ccc23)c1 12852973 YWWVPJYQPBJKOL-LJQANCHMSA-N 444.325 4.910 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2ccccc2Br)n[nH]1 13000895 IFMGUKDOORPKII-UHFFFAOYSA-N 442.100 4.559 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 13613342 SWMLNHBROQSPFQ-KRWDZBQOSA-N 440.952 4.513 0 40 IJAB COCCCN(Cc1cc(=O)[nH]c2ccccc12)C(=S)Nc1ccc(C(F)(F)F)cc1 13686905 GQCKNANWURUHSB-UHFFFAOYSA-N 449.498 4.782 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1 14291125 ZGJKROFKDFEPJY-UHFFFAOYSA-N 443.975 4.684 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)Cc3ccccc3)CC2)cc1 14291197 GWKQSZUYPJIAGJ-UHFFFAOYSA-N 447.966 4.792 0 40 IJAB CCc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 14398134 JKPYELUSLZOSLU-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB Cc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)c2ccccc2C(=O)c2ccccc2)c1 14404608 UMFUQWFHQNSYNU-UHFFFAOYSA-N 438.487 4.762 0 40 IJAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cc3ccc(OC)c(OC)c3)c2C(N)=O)C1 19641914 FCSLLVOCVHWLOF-HNNXBMFYSA-N 444.597 4.587 0 40 IJAB CC(=O)N1CCO[C@@H](c2c(C(=O)N3CCC(C(C)(C)C)CC3)sc3ccccc23)C1 19696703 RJYUJYPHMPUPEW-LJQANCHMSA-N 428.598 4.719 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3n2)cc1 20610078 SWESPCYVANEMKO-UHFFFAOYSA-N 436.899 4.717 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccccc2OCC)n2c1nc1ccccc12 20675934 YAANSEHZMNVKNA-DHIUTWEWSA-N 449.551 4.741 0 40 IJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 22530664 CNOGZRLKDMXENB-QFIPXVFZSA-N 438.549 4.900 0 40 IJAB C[C@H]1CCCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)C1 28406117 QGKGEANJRXVLFF-INIZCTEOSA-N 428.496 4.524 0 40 IJAB Cc1noc(C)c1CCC(=O)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 29255435 GMAYZXIYQNMXEW-UHFFFAOYSA-N 444.000 4.950 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C1CC1)Nc1cccc(Br)c1 32604139 ZVIJGYXXVZBEPJ-UHFFFAOYSA-N 447.333 4.912 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cc(-c2cccs2)nc2ccccc12 33683944 BPERLEJQOVBZRV-NRFANRHFSA-N 449.601 4.828 0 40 IJAB CCN(CC)CCN(C(=O)c1ccc(Br)o1)c1nc2c(F)cccc2s1 36641249 WEFKAPYVBIOTPP-UHFFFAOYSA-N 440.338 4.780 0 40 IJAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)/C=C/c3ccc(OCC(C)C)c(OC)c3)c2)n1 40122446 ZUWKYEQSCFIVNH-ZRDIBKRKSA-N 447.535 4.695 0 40 IJAB C[C@@H]1Cc2ccccc2N1c1nc(N)c(C(=S)Nc2cc(Cl)cc(Cl)c2)c(=O)[nH]1 40385641 KURMCNPNUTXJBK-SNVBAGLBSA-N 446.363 4.529 0 40 IJAB Cc1csc(-c2ccc(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)cc2)n1 58142645 UCBBYNLIPIALSM-UHFFFAOYSA-N 436.562 4.817 0 40 IJAB COc1cccc(CN(C(=O)Nc2nnc(C3CCCCC3)s2)C2CCC(O)CC2)c1 65584744 FVIMWKNTRHFGEW-UHFFFAOYSA-N 444.601 4.932 0 40 IJAB CC1=C[C@@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2c(C)cccc2[nH]1 77262194 MLECKZPOWRGTQV-UFYCRDLUSA-N 425.573 4.640 0 40 IJAB biogenic,in-vitro COc1ccccc1[C@@H]1C[C@@H]1C(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1 78729628 FRBXVHPTVVPPBX-ZEQRLZLVSA-N 444.531 4.513 0 40 IJAB C[C@H](CN1CCOCC1)N(Cc1ccccc1)C(=O)Nc1ccnc(Oc2ccccc2)c1 78937681 ICULMWXSNVDWAV-OAQYLSRUSA-N 446.551 4.629 0 40 IJAB Cc1ccccc1[C@H]1CCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)CCS1 219295299 JRPCWUMNVJPLQU-OAQYLSRUSA-N 444.000 4.597 0 40 IJAB C[C@@H](NC(=O)COc1ccc(I)cc1)c1ccc(C(C)(C)C)cc1 219833279 LHRZIMKGBFHUKX-CQSZACIVSA-N 437.321 4.845 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(OC)cc1 223781218 PJENJOZATDAKCJ-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1)c1ccccc1C 224178700 BXCXFTPCTGHEJG-QHCPKHFHSA-N 440.540 4.840 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)cc1C 224239772 CCDQOZLFIAWASD-XMMPIXPASA-N 436.596 4.857 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1COc1cccc(OC)c1 224589583 PTWBXSYCJRMTKU-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 225128649 WIEYBMGMUFMIOU-SFTDATJTSA-N 426.626 4.869 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@@H]4C[C@H]5C=C[C@H]4C54CC4)C3)noc2n1 248335483 MZJFRHZTLHPHRY-KLHDSHLOSA-N 431.458 4.858 0 40 IJAB Cc1cccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccnc5[nH]ccc35)C4)CCOCC2)c1 257213669 CIPRXIMNDBBZLB-ZEQRLZLVSA-N 443.591 4.932 0 40 IJAB Cn1cc(-c2cc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccc5ccncc35)C4)ccn2)cn1 257214570 CMMNPLCAJGRCBL-ZEQRLZLVSA-N 437.547 4.656 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCCCC1 257299518 RQKJDEASXLDVJG-OAQYLSRUSA-N 441.019 4.681 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@H](c2cccc(Cc3ccccc3)n2)C1 257302966 SFEPSJCSAKEFLU-SANMLTNESA-N 425.532 4.686 0 40 IJAB Cc1nc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3N2)sc1C(C)(C)C 257307906 TUPXTKYIPYYZJM-SEKVZVFISA-N 438.597 4.676 0 40 IJAB CCN1CCN(Cc2ccc3[nH]ccc3c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 257309656 UBVJSMDVJXCCKH-VWLOTQADSA-N 438.575 4.753 0 40 IJAB COc1cccc2cc(CN3CCO[C@H](c4ccc(Nc5nc(C)cc(C)n5)cn4)C3)oc12 257312785 UPLWPXBFNPTWRS-QHCPKHFHSA-N 445.523 4.560 0 40 IJAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1cccc(Br)c1 408614738 HBQOYGAJBMZZDY-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccccc2Cl)c2ccccc2)cc1 408982500 YCWWKBCJVMFCOW-OAQYLSRUSA-N 428.941 4.697 0 40 IJAB Cc1ccc(-c2c(C)s/c(=N\C(=O)c3ccccc3I)n2C)cc1 409206373 IWOBSIASNWVZOQ-VZCXRCSSSA-N 448.329 4.716 0 40 IJAB CC(C)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409227947 XWZLDLRRFWEKQI-VXLYETTFSA-N 428.485 4.536 0 40 IJAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 409272333 PRMCPAMMZCHQSD-UHFFFAOYSA-N 429.369 4.642 0 40 IJAB CCO[C@]1(c2nnc(N(CC)C(C)C)n2[C@H]2C[C@H](c3cccc(Cl)c3)C2)CCOC1 1296562677 JQPCZQOIVHUFDT-KKLQWCBXSA-N 432.996 4.937 0 40 IJAB CCC(=O)N1CCC2(CCCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1 2037949615 CURLQJBFOSREQK-QFIPXVFZSA-N 428.617 4.732 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccc2ccccc12 915497 YRSPSHZXVPYFCO-UHFFFAOYSA-N 441.512 4.922 0 40 IJAB COc1ccc(-c2csc3ncn([C@H](C)C(=O)Nc4ccc(C)cc4)c(=O)c23)cc1OC 937705 BLDUHMVZBNFORP-OAHLLOKOSA-N 449.532 4.650 0 40 IJAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CC)NC(=O)OCc3ccccc3)ccc12 2093531 BLBZKRVJIUMZCQ-HXUWFJFHSA-N 437.492 4.664 0 40 IJAB biogenic COc1ccc(-c2c(NC(=O)c3ccc(C)cc3)n(-c3ccccc3)nc(C)c2=O)cc1 2346326 AWCFSOZPODDTKE-UHFFFAOYSA-N 425.488 4.777 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)s1 2377266 NTWSTYBGXHEPFM-GOSISDBHSA-N 437.908 4.919 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccn4)n3C)ccc21 2383564 RUOXFYWNWAEBMF-UHFFFAOYSA-N 442.548 4.736 0 40 IJAB O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 2630721 BHEKJSGENYLREU-UHFFFAOYSA-N 425.469 4.863 0 40 IJAB CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=c1\sc2nc3ccccc3n2c1=O 4048108 JECZTVCZQUEOIK-QTUMOOBRSA-N 435.574 4.671 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1 4355096 XZGNQPWVGNHGDK-UHFFFAOYSA-N 448.548 4.829 0 40 IJAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2 5410449 ZGABRWPVICTERM-FXAWDEMLSA-N 426.541 4.990 0 40 IJAB biogenic,in-vitro COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC 8446304 BAMIFFLVBLBVJB-UHFFFAOYSA-N 449.454 4.910 0 40 IJAB COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccccc3F)c3ccccc32)c1 8590503 COCBXCGBHIQZPF-UHFFFAOYSA-N 432.451 4.667 0 40 IJAB aggregator COc1cc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c(OC)cc1Cl 8724724 YDBXPDFAMPVLDL-UHFFFAOYSA-N 430.888 4.722 0 40 IJAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc6c(c5c4)CCCC6)ccc1c23 8870291 OSQBMNPANJCQAL-UHFFFAOYSA-N 432.501 4.856 0 40 IJAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)Cc4ccc(Cl)cc4)s3)CC2=O)cc1C 9198237 PWMZCWGTUBZKMU-MRXNPFEDSA-N 440.956 4.510 0 40 IJAB O=C(CSc1nc2cc(Br)cnc2[nH]1)Nc1ccc(Cl)c(Cl)c1 9210882 ZRHOPLNIKXWFLD-UHFFFAOYSA-N 432.130 4.758 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(O)cc1)N(c1nnc(CC(C)C)s1)C3=O 9216157 XPSWKAUBEFRVDJ-HXUWFJFHSA-N 447.516 4.607 0 40 IJAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1F 9664378 JKZMWTYIGRVRTR-QPJJXVBHSA-N 446.194 4.802 0 40 IJAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)sc2n1 9866170 OIORDDNDQCOKOM-CQSZACIVSA-N 432.505 4.676 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 12799359 WPZGAJRRVURYOL-UHFFFAOYSA-N 449.454 4.728 0 40 IJAB Cc1ccc(-c2noc([C@H](C)N3CCN(c4ncnc5cc(Cl)ccc45)CC3)n2)cc1 12855483 MPIXYLSQIOPLQM-INIZCTEOSA-N 434.931 4.525 0 40 IJAB C[C@H](c1ccccc1)N(C)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12859480 ZDKHKWFDEASJMT-QGZVFWFLSA-N 427.566 4.770 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccccc1C 12868263 AXSWVWISQVBKPD-GOSISDBHSA-N 428.583 4.601 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c(C)c1 12884712 KDCXOSQTEZCFGC-UHFFFAOYSA-N 425.916 4.608 0 40 IJAB CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13646661 UJJHMRPIKNPDGJ-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]2CSCN21 13814238 BJMYFYDEORNQRJ-AALWMKDKSA-N 440.568 4.814 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3OC)n2CC)cc1 13871561 SVGSZYKZWDXSHC-MRXNPFEDSA-N 440.569 4.740 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3C)CC2)c(C)c1 14413716 LLJRHXBEDMUIIH-UHFFFAOYSA-N 434.989 4.613 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1 15738761 ZFDLGGMLXBYDQA-UHFFFAOYSA-N 441.380 4.658 0 40 IJAB C[C@H](NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccc(S(C)(=O)=O)cc1 16109676 NVSSWCHUJGTQIH-LBPRGKRZSA-N 432.394 4.508 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1Br 16226691 HJMKXUJRMKVFNO-UHFFFAOYSA-N 434.142 4.891 0 40 IJAB COc1ccc(OCC(=O)Nc2cc3nn(-c4ccc(C(C)C)cc4)nc3cc2C)cc1 17096967 HDBIOKOUAHCAOQ-UHFFFAOYSA-N 430.508 4.878 0 40 IJAB Cc1c(N2C(=O)[C@H](C)S[C@H]2c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 17197852 GECYBCMROHAYJI-ZSEKCTLFSA-N 448.375 4.958 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 19694032 FOJIUPMMMWPMRK-FQEVSTJZSA-N 439.563 4.640 0 40 IJAB COc1cc(CN(C(=O)c2cnc3onc(C(C)C)c3c2)C2CC2)ccc1OC(F)F 22877397 IUVFDMWLUNVOCL-UHFFFAOYSA-N 431.439 4.761 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(OC)c1OC 23570822 QTVVZKGWPHBITC-UHFFFAOYSA-N 445.519 4.632 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)c2oc3ccccc3c2C)cc1 23592971 UZVHFWVLQXLTLI-UHFFFAOYSA-N 433.460 4.894 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1ccc(NC(N)=O)cc1 25884677 OHRHZCWLEBFRPU-UHFFFAOYSA-N 425.286 4.562 0 40 IJAB CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1 32115187 FLXMZXDBKPMGIG-UHFFFAOYSA-N 441.597 4.609 0 40 IJAB CCOC(=O)c1cccc(NC(=O)c2ccccc2OCc2nc(-c3ccccc3)no2)c1 32578647 OZWXALMLWKIZBL-UHFFFAOYSA-N 443.459 4.745 0 40 IJAB COc1cc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)ccc1OC(C)C 32740896 IGYDOXHDEQNTAM-KRWDZBQOSA-N 439.581 4.611 0 40 IJAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1 32904434 MIVANYVWEKUMIJ-UXHICEINSA-N 431.565 4.526 0 40 IJAB CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/SC(=N)NC3=O)cc2OC)cc1 33417800 IBSMUBGYMWLVHM-HBBMIWKISA-N 426.538 4.805 0 40 IJAB C[C@H](c1ccccc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1C=Cc3ccccc3[C@@H]21 34807271 NXPZNUXKWLSULU-BIUWRGFISA-N 448.522 4.642 0 40 IJAB biogenic O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(N2CCCCC2)c2ccncc12 36697885 FASUXZSZHUXNLJ-UHFFFAOYSA-N 433.537 4.908 0 40 IJAB CC(=O)Nc1cc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C(C)(C)C)ccc1F 40132645 CRASYKKMTMWXFH-UHFFFAOYSA-N 425.508 4.968 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccccc1 41078049 TWOIFJWCKNAVEL-OQKWZONESA-N 429.472 4.888 0 40 IJAB COc1ccc(Br)c(C(=O)NCc2ccc([C@H](O)c3cccs3)s2)c1 90613652 VKYSQTOPNIGJBA-QGZVFWFLSA-N 438.368 4.592 0 40 IJAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1csc(-c2ccccc2)n1 96103609 FCXAJIDVRZWACC-UHFFFAOYSA-N 429.501 4.854 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3cscn3)CC2)on1 100743827 PHFOXBILQCCCPQ-IYBDPMFKSA-N 425.558 4.724 0 40 IJAB CCc1ccc(OCC(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c(Br)c1 218867605 QRNWRAUSUPJIDN-SFHVURJKSA-N 448.357 4.818 0 40 IJAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 222557551 ZVBQUCCHVNLINP-UHFFFAOYSA-N 438.549 4.972 0 40 IJAB C[C@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 222658107 GYYXMSHDVXRTIY-KRWDZBQOSA-N 434.577 4.547 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1 222718191 ZYEBUDMZMNKWDL-UHFFFAOYSA-N 448.338 4.838 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222751043 DHTVVOLIWNMSIE-IBGZPJMESA-N 442.625 4.569 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223609798 SALMYDWSSNTWDP-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2C)cc1C 224419027 VGSLHAGPOPZLGQ-UHFFFAOYSA-N 446.638 4.818 0 40 IJAB Cc1ccc(CN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224847055 VOHRJLMUIWYWMU-SANMLTNESA-N 446.566 4.841 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 225148876 XPBSRKKLYLOCIY-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F 225650701 DPFGGHXLYYVYBN-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 225750764 KNRHQDDOUHMSEG-CVDCTZTESA-N 442.625 4.651 0 40 IJAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C)ccc2OCC(=O)O)C1 257228458 FTXUCLFWEBDFCK-XJUOHMSHSA-N 431.916 4.599 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)CC[C@@H]3CCCO3)CC2)on1 257252071 JTKTVBAWWRESQW-UFYCRDLUSA-N 440.588 4.913 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 408610889 UZAHVRNTKMWHHH-UHFFFAOYSA-N 444.597 4.557 0 40 IJAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2Cl)CC1=O 408643933 GPVUFVZFLLEXAU-GFCCVEGCSA-N 440.710 4.734 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1OCC 408693958 CYZGBFQKEVWSLJ-UHFFFAOYSA-N 434.739 4.701 0 40 IJAB O=C(Nc1cccc(NC(=O)c2ccnn2C2CCCC2)c1)c1ccnn1C1CCCC1 508332412 QKQADTRWYHSHOQ-UHFFFAOYSA-N 432.528 4.814 0 40 IJAB Cc1cc(C)n([C@H](CNC(=O)CCc2ccccc2Br)c2cccs2)n1 585369165 QOIHWKJDUOABDG-GOSISDBHSA-N 432.387 4.662 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccccc1COc1ccccc1 623329551 ALRRIHXBALFEBN-UHFFFAOYSA-N 438.911 4.638 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 648672 OMCVORQICXIKGW-UHFFFAOYSA-N 441.622 4.729 0 40 IJAB Clc1ccc(Cn2ncc3c(N4CCN(C5CCCCC5)CC4)ncnc32)c(Cl)c1 820884 CBWDHMZAMVQBGS-UHFFFAOYSA-N 445.398 4.636 0 40 IJAB Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3N2)cc1 900601 VCAKXPVLWFNIEB-PMACEKPBSA-N 425.483 4.873 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2CC)cc1 916132 BPUNMDKMYQZXHD-UHFFFAOYSA-N 436.581 4.511 0 40 IJAB COC(=O)c1ccccc1SCC(=O)N1CCC(c2nc3ccccc3s2)CC1 1403826 GCFMBYKGCGNCPD-UHFFFAOYSA-N 426.563 4.581 0 40 IJAB CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2313352 WPQCZKRFIWZCIM-MRXNPFEDSA-N 440.594 4.613 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1 2642833 QHIOEXPFYDBKQH-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 2704598 UOIPAJOXDCMQFJ-QHCPKHFHSA-N 427.456 4.561 0 40 IJAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccccc1 3247112 VHJHPDBOACETCX-BUHFOSPRSA-N 429.501 4.796 0 40 IJAB COc1ccc(Nc2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)s2)cc1 3346568 GVDMQKYTJUCKIX-STQMWFEESA-N 432.546 4.787 0 40 IJAB O=C1c2ccccc2C(=O)N1CCCCSc1nnc(-c2ccc(OC(F)F)cc2)o1 3446376 LSFGCYWPMJRXEK-UHFFFAOYSA-N 445.447 4.507 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1Cl)c1ccc(F)cc1 8836397 MUMTYXAKZBBUPE-UHFFFAOYSA-N 442.903 4.835 0 40 IJAB CCN(CC)C(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 8936302 USVUXMUENZUSIR-UHFFFAOYSA-N 439.562 4.668 0 40 IJAB O=C(NC1CC1)c1cccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1 9217075 ZQPYQXLLKLTZFC-UHFFFAOYSA-N 442.544 4.804 0 40 IJAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2ccc(C(C)C)cc2)N(CCCO)C3=O)cc1Cl 9242982 MJROCMIFQPULHE-HSZRJFAPSA-N 439.943 4.795 0 40 IJAB Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(C)n1-c1nccs1 9254429 APUDTORSNUHMQO-UHFFFAOYSA-N 430.913 4.593 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(-c2ccc(Br)cc2)o1 9275157 XZIHCOKQSZQZBK-UHFFFAOYSA-N 443.084 4.823 0 40 IJAB Cc1c(C)n(-c2nccs2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 9303458 PDWJROUWYMXXRH-UHFFFAOYSA-N 433.522 4.575 0 40 IJAB COc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2c[nH]c3ccccc23)cc1 9382508 CXLUONSDUITDSU-UHFFFAOYSA-N 447.564 4.529 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2Cl)c1 9508930 PITKEZPYQUHZPN-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1 9518585 AIJIZJWFJVWRDF-UHFFFAOYSA-N 443.956 4.926 0 40 IJAB CCN(CC)CCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(C)cc(C)cc2s1 9521049 RZFXPTXWQNQBFY-UHFFFAOYSA-N 439.581 4.559 0 40 IJAB COc1cccc(-n2cnnc2SCCOc2ccc(Cl)cc2Br)c1 9703549 WIJWVCNGRPNUBT-UHFFFAOYSA-N 440.750 4.863 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N(C)C)c3ccccc3n2)cc1OC 9714422 MTTQKEUKWURFMB-QFIPXVFZSA-N 445.519 4.545 0 40 IJAB CC(=O)N[C@@H](CC(=O)Nc1c(-c2ccc(F)cc2)nc2cc(C)ccn12)c1ccc(C)cc1 10126603 MXDADWCRPQNLMJ-QFIPXVFZSA-N 444.510 4.963 0 40 IJAB CSc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 10992699 ZAXKSKINRWQZTF-UHFFFAOYSA-N 431.517 4.851 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12466593 IPRADQMEGNKXSK-LBPRGKRZSA-N 439.773 4.500 0 40 IJAB O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cc4nc5ccccc5s4)cc3)ccc2N1 12561195 VJHPSNOECDVWER-UHFFFAOYSA-N 449.557 4.573 0 40 IJAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)c1 12608206 SVCIJDFUWKPHOV-UHFFFAOYSA-N 439.512 4.673 0 40 IJAB O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12758037 QCKNPLCYHSUFTJ-ZTLYHTANSA-N 434.502 4.529 0 40 IJAB CCCn1c(C)cc(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)c1C 13039033 KZJAKEWLMHSQOL-UHFFFAOYSA-N 446.594 4.663 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 13042538 UYSHJXMGQOTEKN-QFIPXVFZSA-N 431.916 4.549 0 40 IJAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)c3ccc(Cl)s3)C2=O)cc1C 13150103 KWWKOXBDRXJGKI-HSZRJFAPSA-N 438.936 4.697 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccc(F)cc1 14904529 OGOACDDLEXEMRV-VYGFSGDLSA-N 443.503 4.885 0 40 IJAB CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)OCc2ccco2)cc1 15944881 FVQKYYSBHYITCH-BKUYFWCQSA-N 447.487 4.820 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cc(C(F)(F)F)ccc3Cl)CC2)cc1 15976082 URISMLQAQRWPDB-RUDMXATFSA-N 436.861 4.923 0 40 IJAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1 16044074 KMYHCCPCCQRBNA-UHFFFAOYSA-N 445.515 4.917 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)c1 16789239 VLOHLZVBTSAEPX-UHFFFAOYSA-N 434.521 4.538 0 40 IJAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 17098994 JWDCJYRNVMKNOL-RMKNXTFCSA-N 434.543 4.768 0 40 IJAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)c1ccc(N2CCCC2=O)cc1 18961262 PJRIOIAGDXJVSV-UHFFFAOYSA-N 431.439 4.750 0 40 IJAB CCc1cc(C(=O)N2CCCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)no1 19522654 VOBZKFUTAXWOJY-JCGIZDLHSA-N 439.482 4.745 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2ccccc2F)CC1 19700297 RLGRBSHOEYQMOY-UHFFFAOYSA-N 444.550 4.633 0 40 IJAB Cc1nc([C@@H]2CCN(C(=O)CC3CCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19753216 JDQOGXILSXGJCE-QGZVFWFLSA-N 426.948 4.587 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 20038969 RKYWYBMNBISGCQ-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 20493487 HAVMGXZTMYAJBE-NRFANRHFSA-N 430.548 4.990 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(CC)cc2)n2c1nc1ccccc12 20675674 VXHMBSRURXCDSI-XZOQPEGZSA-N 433.552 4.904 0 40 IJAB Fc1ccc([C@H](CNc2ncnc3sc4c(c23)CCCCC4)N2CCOCC2)cc1 21742370 JZBDKFXXHTXLPE-IBGZPJMESA-N 426.561 4.585 0 40 IJAB Cc1ccc(CNC(=O)c2ccc3c(O)nc4c(-c5ccc(Cl)cc5)nnn4c3c2)cc1 21867301 ZDYOLFMBPTXZQK-UHFFFAOYSA-N 443.894 4.542 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)c3ccc(CNC(=O)C(C)(C)C)s3)o2)cc1 22027024 DAHQUDAZOJLINS-UHFFFAOYSA-N 429.567 4.744 0 40 IJAB COc1cc(C(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc(Cl)c1OCC(N)=O 22241326 TULUGEYPWZAHJP-UHFFFAOYSA-N 426.296 4.517 0 40 IJAB CCCN1C(=O)c2ccccc2N[C@H]1c1csc(N(C(C)=O)c2cccc(OC)c2)n1 22815332 DIZYMWHKBYMVAS-OAQYLSRUSA-N 436.537 4.813 0 40 IJAB CN1CCN(CC[C@H]2CCCCN2C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1 22935560 DSUFEMBATMYMGG-MRXNPFEDSA-N 448.986 4.548 0 40 IJAB COCCCNC(=O)c1c(NC(=O)c2oc3ccc(F)cc3c2C)sc2c1CCCC2 24641201 NABDYHBAXAZDRQ-UHFFFAOYSA-N 444.528 4.839 0 40 IJAB CCc1ccc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCCC3)cc(=O)c2c1 28288441 NMVBGNUCPZMPNP-OAQYLSRUSA-N 438.955 4.966 0 40 IJAB CSc1cccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccccc4n3)cc2)c1 33067793 JVRLLDAIHMPDNM-UHFFFAOYSA-N 432.505 4.639 0 40 IJAB CC(C)N(C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C)c1ccccc1 36631346 BUOTXHBCNMUJMI-UHFFFAOYSA-N 445.386 4.778 0 40 IJAB O=C(Nc1ccc(CNC(=O)c2cnc3ccccc3c2N2CCCC2)cc1)c1ccco1 40088122 YUSJXPHYWZBAEI-UHFFFAOYSA-N 440.503 4.610 0 40 IJAB CCCc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)OCCCO4)c(Cl)cc12 41105509 CRWZPGUIFRQUDM-UHFFFAOYSA-N 428.868 4.822 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 44901419 UKVZUYGLAOYTMP-GOSISDBHSA-N 438.549 4.686 0 40 IJAB Cc1nn([C@@H](C)c2nn3c(-c4cc(F)ccc4Cl)nnc3s2)cc1Br 49546978 RLARICWCUZWPBJ-QMMMGPOBSA-N 441.717 4.522 0 40 IJAB CCN(c1ccc(NC(=O)CSc2nnc(-c3sc(C)nc3C)o2)cc1)C(C)C 57919423 FBACHYYXEIVGIW-UHFFFAOYSA-N 431.587 4.775 0 40 IJAB Cc1ccc(OCc2nc(CC(=O)Nc3cc(C)nn3Cc3ccccc3)cs2)cc1 58643586 UPWQSDVBKFWKLE-UHFFFAOYSA-N 432.549 4.765 0 40 IJAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccccc2OC)C4)cc1 61997637 RBVDZTWBFHDXCZ-UHFFFAOYSA-N 429.472 4.829 0 40 IJAB biogenic COc1ccc(Cn2cnc3sc(-c4nc(-c5cccs5)no4)c(C)c3c2=O)cc1 67260384 AQBDKCPHGKPYMA-UHFFFAOYSA-N 436.518 4.602 0 40 IJAB O=S(=O)(Nc1cc(-n2nnnc2C2CC2)ccc1F)c1ccc(C2CCCCC2)cc1 72301054 JFULBVCKPGBJSH-UHFFFAOYSA-N 441.532 4.527 0 40 IJAB COc1ccc([C@@H]2c3cnn(C(C)(C)C)c3NC3=NC(=O)N(c4ccc(F)cc4)[C@@H]32)cc1 78546673 FVQVAWZSAUIDSB-WOJBJXKFSA-N 433.487 4.751 0 40 IJAB CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 96118841 LGHJYRHZFDWANT-UHFFFAOYSA-N 448.426 4.747 0 40 IJAB CC(C)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 113941043 MYPHDVMCANEDES-ZDUSSCGKSA-N 429.369 4.910 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1CCS[C@H](c2ccc3c(c2)OCO3)CC1 219193194 RPJVEEURKCBQEW-IBGZPJMESA-N 440.348 4.808 0 40 IJAB COC(=O)c1c(NC(=O)CCCN2C(=O)c3cccc4cccc2c34)sc2c1CCCC2 219461324 JPFQJUYCLVUJFH-UHFFFAOYSA-N 448.544 4.946 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220259659 OQATWGQGRZSDPH-LIRRHRJNSA-N 443.396 4.724 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 222861752 BWYUUTZHHLPYJY-GOSISDBHSA-N 430.976 4.668 0 40 IJAB C[C@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222941231 JXEAMHXGIJKILR-SFHVURJKSA-N 442.625 4.506 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 224341232 NOCOGFIDRBXJTM-QFIPXVFZSA-N 438.955 4.816 0 40 IJAB CCN(Cc1ccc(C(=O)NC2CCCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224456570 WIKQZIGYGSUXSX-UHFFFAOYSA-N 428.598 4.658 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 224477562 JLNNTOBBZIGEST-LJQANCHMSA-N 437.367 4.624 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224771757 UOSFADWKDPOLIY-JOCHJYFZSA-N 448.579 4.778 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 224910732 OHLRZOIARUIAGO-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C)c(C)c1 225024395 XRIPMBNFXAZRAI-RUZDIDTESA-N 436.596 4.939 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)cc1 225677189 QNZXFHJFEIPNEO-LJQANCHMSA-N 430.589 4.557 0 40 IJAB Cc1ccc(CS(=O)(=O)N2CCC(c3cccc(Nc4ccccn4)n3)CC2)cc1C 257280444 OKWPBBMPWRNWCF-UHFFFAOYSA-N 436.581 4.546 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5cc(OC)ccc5[nH]4)C3)o2)c1 257327646 XCENDKVMGOJWEC-SFHVURJKSA-N 445.519 4.784 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c1 408591380 LSKOPIGGQXLCQL-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccc(OC)c(N(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccccc2)c1 408628346 XJQQCEINSIYAIO-UHFFFAOYSA-N 435.904 4.892 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccncc2)c1 409095265 AJMMRWACMJQIHI-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB COc1ccc(Br)cc1C[C@H]1SC(=O)N(c2cccc(Cl)c2)C1=O 409141193 MMPYNAGHWRWREP-OAHLLOKOSA-N 426.719 4.922 0 40 IJAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409355202 JPSLKXRKRMGGEZ-NPRIEWAGSA-N 440.521 4.548 0 40 IJAB O=C(Nc1ccc(NC[C@H]2CCCO2)c(F)c1)c1cc2ccc(Br)cc2[nH]1 523517689 QEKDMCQBTCPHHJ-OAHLLOKOSA-N 432.293 4.913 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1 931461 RLNNOLHJYAHVOM-OAQYLSRUSA-N 439.556 4.662 0 40 IJAB O=C(COC(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 992957 SXIRUZZMTIZRTQ-UHFFFAOYSA-N 445.290 4.770 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3c(c2=O)SCC3)cc1 2719879 HKLUVFUUYCVZRH-UHFFFAOYSA-N 444.965 4.518 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@@H]3C2=O)cc1 2752340 QUGYKSNBEDWQIV-ZQFKLAOWSA-N 429.903 4.832 0 40 IJAB COc1cccc([C@@H]2C[C@@H](c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC 2919494 SHZHDSDHTWCNTP-GJZGRUSLSA-N 436.846 4.696 0 40 IJAB CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1c(C)cccc1C(C)C 3449323 JTMYFBCOKWYHKI-UHFFFAOYSA-N 446.389 4.780 0 40 IJAB O=C(Cn1c(SCCOc2ccccc2Cl)nc2ccccc21)N1CCCCC1 8586862 PZBVXYDVWRWYEC-UHFFFAOYSA-N 429.973 4.873 0 40 IJAB COc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc1OC 8612867 KMJATTASBVBUTG-HSZRJFAPSA-N 445.471 4.765 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2ccc(Cl)cc2c1=O 8862474 WOAHISDZFLWSRQ-HNNXBMFYSA-N 429.973 4.850 0 40 IJAB COc1ccc(OC)c(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)c1 9100561 JARHHTYYGWEXNN-UHFFFAOYSA-N 443.503 4.780 0 40 IJAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cc(OC)c(Cl)cc2OC)CC1=O 9126482 FSDLJFJLUBFQJO-GJZGRUSLSA-N 430.932 4.862 0 40 IJAB Cc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1 9153604 WHYRMTBOGAIKRS-UHFFFAOYSA-N 443.934 4.963 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239566 WWWPBXUYFAKFAA-ZWKOTPCHSA-N 447.486 4.647 0 40 IJAB CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccncc2)cc1 9283537 XQVJQQFZLBNLFX-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccc3nc(-n4c(C)ccc4C)sc3c2)CC1 9422894 MFRRFBFEWSBIBQ-UHFFFAOYSA-N 446.576 4.675 0 40 IJAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9498472 ZISOLKBVHSHIAV-HXUWFJFHSA-N 441.528 4.767 0 40 IJAB Cc1cccc(OCC(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)c1C 9668129 IQTDJPGDPIFEHT-UHFFFAOYSA-N 431.989 4.839 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 9669714 PGZIFKGOBQBBNC-UHFFFAOYSA-N 436.515 4.992 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1 11001361 DWWGUGQTLABUCX-MRXNPFEDSA-N 429.476 4.912 0 40 IJAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccco1)C1=CCCCC1 12803778 NICCYDCBQXMDNI-UHFFFAOYSA-N 439.493 4.637 0 40 IJAB O=C(c1cc2sccc2n1Cc1ccccc1)N(Cc1ccccn1)C[C@H]1CCCO1 13083071 SPXMCIKYOXTLHT-OAQYLSRUSA-N 431.561 4.968 0 40 IJAB C[C@@H](NC1CCN(Cc2ccccc2)CC1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 13100546 JQAXTVFKXGKLCH-GOSISDBHSA-N 444.604 4.967 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(C4CC4)n3C)n(-c3ccccc3)n2)cc1 13110030 SVEKVFYCLGRMPS-UHFFFAOYSA-N 444.564 4.584 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 13673811 XGUSPELAIVGNRR-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB C[C@H]1CCCN(C(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)C1 13674317 YAIPIHXXTODXLH-NRFANRHFSA-N 448.588 4.954 0 40 IJAB O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2cc3ccccc3o2)C1 15674280 UBTNKGFQZBBLES-QAPCUYQASA-N 445.397 4.689 0 40 IJAB biogenic,in-vitro COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 16215855 XFVAADUVARDRSR-SDNWHVSQSA-N 428.517 4.765 0 40 IJAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16429163 OCAMLVLKEIOJPE-UHFFFAOYSA-N 449.768 4.950 0 40 IJAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1 16575677 LMJHYTPAIYHHPI-UHFFFAOYSA-N 427.309 4.606 0 40 IJAB CCOCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 16687984 ADXGCOIWJSWMJE-UHFFFAOYSA-N 426.326 4.692 0 40 IJAB COc1ccc(-c2cc(OCC(=O)Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1 16843078 JOICTQZANQZXJD-UHFFFAOYSA-N 444.487 4.945 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)n2)cc1 17340931 CWTANFHABREGLE-UHFFFAOYSA-N 443.912 4.836 0 40 IJAB COc1cccc(-c2nccnc2[C@H]2CN(Cc3nc4ccccc4n3C(C)C)CCO2)c1 19693407 NJLPYURKMVWEQL-HSZRJFAPSA-N 443.551 4.656 0 40 IJAB O=C(CCc1ccc(F)cc1)N1CCC[C@H]1c1cc(CCOc2ccccc2F)[nH]n1 19703770 VATHIVBWPOSIQQ-QFIPXVFZSA-N 425.479 4.606 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O 20494073 CEOOINRWCHZUKW-SFHVURJKSA-N 440.540 4.591 0 40 IJAB CCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2occc2COc2ccccc2)cc1 22276500 YTMKZZRPWDZLPP-UHFFFAOYSA-N 442.537 4.532 0 40 IJAB COc1cccc([C@H](CNC(=O)Cc2csc(-c3ccc(C)cc3C)n2)N2CCCC2)c1 27342160 AMRAPMWORWIZLK-DEOSSOPVSA-N 449.620 4.931 0 40 IJAB O=C(NC1CC1)c1ccc(CN(Cc2ccco2)Cc2nc(-c3ccc(F)cc3)no2)cc1 27576122 OSHLSZWZHGWARN-UHFFFAOYSA-N 446.482 4.563 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)Nc1ccc2c(c1)OCO2 32869818 JOAWIGMZXFCDMY-UHFFFAOYSA-N 426.904 4.594 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)N1CCC[C@H](c2nnc3ccccn23)C1 32904361 GWUNWDYNDDJMCR-QFIPXVFZSA-N 442.588 4.958 0 40 IJAB Cc1nnc(SCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)n1-c1ccccc1 32960758 QQKIQZGZYPEHCY-SFHVURJKSA-N 435.578 4.641 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325620 QFZPCELKMPLYDI-NRFANRHFSA-N 437.565 4.594 0 40 IJAB CCCCc1ccc(NC(=O)c2sc3ncn(Cc4ccncc4)c(=O)c3c2C)cc1 35672018 XXKOAEMCGQVXRM-UHFFFAOYSA-N 432.549 4.805 0 40 IJAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1cccc(C(F)(F)F)c1 36849038 DSQBCDLUNCCYEL-UHFFFAOYSA-N 446.498 4.857 0 40 IJAB COc1cc(NC(=O)c2ccc(C)c(F)c2)c(C(=O)N2[C@@H](C)CCC[C@H]2C)cc1OC 40087644 XHJMXYJZROLZMW-IYBDPMFKSA-N 428.504 4.807 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccsc2c1=O 57426388 FDJLXTNGMHUVOD-UHFFFAOYSA-N 425.938 4.781 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)cc1OC 71326381 GLIKPPPPFRBRQY-LLVKDONJSA-N 432.933 4.752 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2cnc(C(C)(C)C)nc2)n1 72390658 UXXOTBJEICRQPM-OAQYLSRUSA-N 444.583 4.946 0 40 IJAB O=C(Nc1ccc(SC2CCCC2)cc1)N1CCN(Cc2nccn2C(F)F)CC1 78975188 PZIVZGOYGWZDNQ-UHFFFAOYSA-N 435.544 4.663 0 40 IJAB Cc1cc(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)n(Cc2ccccc2)n1 84104885 RZBHRQVXEABFPE-UHFFFAOYSA-N 426.561 4.509 0 40 IJAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H](C)c2ncn[nH]2)cc1F 95467784 GJBQVVPTAROJPZ-KRWDZBQOSA-N 434.519 4.826 0 40 IJAB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 96183751 ICWSHNFIPXHIIW-VWLOTQADSA-N 438.568 4.538 0 40 IJAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@H](c4cccc(OC)c4OC)C3=C(O)C2)cc1 102738891 GKMTWSNGBRALMJ-SPLOXXLWSA-N 448.479 4.724 0 40 IJAB CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 103716524 OZJCDTBROUKRFW-CQSZACIVSA-N 435.749 4.965 0 40 IJAB O=C(N[C@H](CCOCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 104841222 IYYLJDCIQNUTTJ-XMMPIXPASA-N 431.488 4.585 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 205780339 JUFJUFXFJMPMLO-YBFXNURJSA-N 445.924 4.907 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 219095357 BNBWVVYPILUFGE-RTWAWAEBSA-N 437.005 4.769 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1Cl 222888621 XSKFQMOJSCHIBR-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223019805 JZCCGVZNBQJULU-VQTJNVASSA-N 446.498 4.510 0 40 IJAB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)N[C@H](C)c4ccc(F)cc4)cn1c23 223109252 BWZLWPFJCPCYMH-NWDGAFQWSA-N 429.289 4.511 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223175255 WOWWYDXVQDPKEF-NRFANRHFSA-N 430.589 4.781 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1NS(=O)(=O)c1ccccc1 223192599 CQUBGDVVLUQLSI-SFHVURJKSA-N 434.561 4.776 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cccc(C)c3)c2)cc1 224069787 NSKGPJCRVLAZDP-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N(C)Cc3cccs3)c2)cc1 224105436 LXSHZJGNZYPVFT-UHFFFAOYSA-N 434.970 4.783 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 224565064 UVBMSKZTIOWEML-QHCPKHFHSA-N 442.987 4.757 0 40 IJAB CCOCc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OCC 224701513 KYCLLOHVUINMAC-UHFFFAOYSA-N 436.474 4.603 0 40 IJAB Cc1c(Cl)cccc1N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)S(C)(=O)=O 224775046 LSRCRGFWMXJTRA-UHFFFAOYSA-N 447.000 4.845 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224978079 XGMOABBGMZSKDH-SANMLTNESA-N 446.566 4.841 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 225138149 ZYKZHOWHRLPCIF-GOSISDBHSA-N 433.017 4.907 0 40 IJAB O=C1CCCN1c1cccc(CNC(=S)Nc2ccc(Br)c(Cl)c2)c1 225646605 RISDOGFTNLQCSE-UHFFFAOYSA-N 438.778 4.716 0 40 IJAB O=C1S/C(=C\c2cc3cc4c(cc3nc2O)OCO4)C(=O)N1c1ccc(Cl)cc1 256055389 FEBHFXSSZASPEF-IDUWFGFVSA-N 426.837 4.563 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)[nH]n1 257239176 HOFQODYXSRRHEZ-MRXNPFEDSA-N 426.948 4.959 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)c2)c(C)c1 408637582 AMORAQAYHUDFMM-JOCHJYFZSA-N 441.531 4.543 0 40 IJAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 408696781 FDPFNOQERZLFAS-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1 408976927 SZTMYCNRHLOGGJ-UHFFFAOYSA-N 444.450 4.836 0 40 IJAB O=S(=O)(Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1csc2ccccc12 506640023 SBICPQMLJTVDNB-UHFFFAOYSA-N 425.413 4.771 0 40 IJAB CC1CCN(c2nc(O)cc(-c3cc4cc5c(cc4oc3=O)N(C)C(C)(C)C[C@@H]5C)n2)CC1 618256531 JITXEHWWOPJTFO-INIZCTEOSA-N 448.567 4.914 0 40 IJAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CC(C)C)Cc2cc(F)c(F)cc21 643581417 QOOIOOJAIALQIL-UHFFFAOYSA-N 437.575 4.587 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 829941 GCOIWTNHVNECDI-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB COc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c(OC)c1 912323 QIDCSLHESISIPS-LBPRGKRZSA-N 429.567 4.564 0 40 IJAB CC(C)c1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2 2404514 MYNPUNRLVWAFAP-UHFFFAOYSA-N 438.578 4.853 0 40 IJAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(c3ccccc3)N(C)C(=S)N2C)cc1 2616080 OCVGZQXDEGAEEZ-XMMPIXPASA-N 443.572 4.948 0 40 IJAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)cc2Cl)n1-c1ccccc1)N(C)C 2726022 HRQUWEDKYDUERH-LJQANCHMSA-N 444.004 4.973 0 40 IJAB COc1ccccc1Cn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 8586966 BKJRSANPIJHPQH-LJQANCHMSA-N 427.504 4.622 0 40 IJAB C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)Nc4ccccc4C(F)(F)F)c(=O)c23)C1 8926992 PAIBDTSJQSBQLA-NWDGAFQWSA-N 435.471 4.801 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2 8961406 VRMUGQGXVWATCE-UHFFFAOYSA-N 432.860 4.946 0 40 IJAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(C)cc3C)[C@@H](c3ccsc3)C2=O)c1 9129933 NQFWENKCAJQBHK-QHCPKHFHSA-N 436.533 4.503 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccs1 9245289 PJTSMALZNNQTIG-UHFFFAOYSA-N 443.579 4.500 0 40 IJAB Cc1noc(C)c1COc1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc1 9339134 JXGHJLXYGJPWOM-HYBUGGRVSA-N 433.508 4.616 0 40 IJAB COc1ccc(CSc2nnc(SCC(=O)N3CCc4ccccc4C3)s2)cc1 9442857 MHMYUCFKEVTSBE-UHFFFAOYSA-N 443.619 4.516 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9461316 VPFVSHLPYAZBIR-GFCCVEGCSA-N 437.352 4.552 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccnn2C2CCCC2)[C@@H]1c1ccc(OC)cc1 9463368 KEFWOKCAQOPUPN-URXFXBBRSA-N 438.572 4.725 0 40 IJAB CN1CCC2(CC1)C[C@@H](NC(=O)c1ccc(COc3ccccc3)o1)c1ccccc1O2 9465015 QZYQPBJZCCRNCH-JOCHJYFZSA-N 432.520 4.577 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1-n1cccc1 9738340 NJCBXUVGHTUSBZ-UHFFFAOYSA-N 447.564 4.921 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCC(c2ccccc2)=N1 9908986 OOXKMQADNQPOKH-UHFFFAOYSA-N 439.544 4.663 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@H](C)c3ccc(Br)cc3)n2)cc1 9951386 VRDVDNCEOXTZBO-CYBMUJFWSA-N 446.370 4.871 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccncc1 10231090 UFEJJXBLAFHPDX-ZDUSSCGKSA-N 433.940 4.908 0 40 IJAB O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cc(F)ccc1F 11758700 PHSXTSLXUNZIOB-UHFFFAOYSA-N 448.438 4.628 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 12550397 YYPWUPMWGFMJDP-QFIPXVFZSA-N 430.483 4.762 0 40 IJAB Cc1ccc(CNC(=O)c2nnc(CNC(c3ccccc3)c3ccccc3)s2)cc1 12762993 UGQUAHHOSMWAKS-UHFFFAOYSA-N 428.561 4.656 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)o2)cc1 12825148 BEUJGKYGYFDCDT-LJQANCHMSA-N 446.547 4.882 0 40 IJAB COc1c(C)cccc1C(=O)Nc1cc(I)ccc1C(F)(F)F 12843134 BNGBMFKJVCEXDI-UHFFFAOYSA-N 435.183 4.879 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3nc(NC(=O)c4ccco4)nc3N2)cc1 13811070 NMAKJCSTXJIZLA-OALUTQOASA-N 449.898 4.932 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3F)n2CC)cc1 13871526 CSMJDDIZXNLQNA-HNNXBMFYSA-N 428.533 4.870 0 40 IJAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(SC(F)(F)F)cc1 14196902 ACGHRAZJEJWAMC-UHFFFAOYSA-N 440.487 4.643 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 15565542 NZSDHQDUDZEPJF-UHFFFAOYSA-N 447.560 4.766 0 40 IJAB CCc1ccc2[nH]c(CSc3nnc(COc4ccccc4CC)n3C)cc(=O)c2c1 15865354 SFDFKWJQZGLOGH-UHFFFAOYSA-N 434.565 4.653 0 40 IJAB CCCCOc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1OC 16262005 LLQSWAIPUZIVPG-OAQYLSRUSA-N 427.932 4.780 0 40 IJAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N(C)CC(=O)Nc1ccccc1Cl 16589554 WZPAVKHNWJDGIP-SFHVURJKSA-N 435.955 4.505 0 40 IJAB CCc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc1 16742017 BBMJCHDSJQCXQB-NRFANRHFSA-N 439.577 4.750 0 40 IJAB CCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3C3CC3)n2)cc1 16845821 HZYJPXXOGHOPGO-UHFFFAOYSA-N 426.523 4.534 0 40 IJAB Cc1ccc(-c2cc(-c3ccc(F)cc3)nn2CCNC(=O)c2sc(C)nc2C)nc1 19216188 VSLLYMVGYZXYJT-UHFFFAOYSA-N 435.528 4.563 0 40 IJAB FC(F)(F)c1cc(-c2cccs2)nc2cc([C@@H]3CCN(Cc4ccncc4)C3)nn12 19344231 OJBRWNKSVQAHEX-OAHLLOKOSA-N 429.471 4.861 0 40 IJAB O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 19370912 WIKNMOMOZXXNER-WNCULLNHSA-N 431.555 4.923 0 40 IJAB O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C(F)(F)F)c1)CCCC2 19631483 WKDAVCMUMOKQOE-UHFFFAOYSA-N 440.443 4.701 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 19694031 FOJIUPMMMWPMRK-HXUWFJFHSA-N 439.563 4.640 0 40 IJAB Cc1ccc(-c2ncc(CN3CC[C@H]4[C@H]3CCCCC(=O)N4Cc3ccccc3)cn2)cc1 19713162 URPXUXQZTIXPNR-FTJBHMTQSA-N 440.591 4.998 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19909174 UHKXJRRZFQSQMC-UHFFFAOYSA-N 449.982 4.694 0 40 IJAB COc1ccc(C2=NC3(CCN(C(=O)Nc4ccc(C)c(C)c4)CC3)N=C2SC)cc1 20578232 DJBBAAMVDFUSHA-UHFFFAOYSA-N 436.581 4.900 0 40 IJAB C[C@H](NC(=O)c1sc2cc(F)ccc2c1Cl)[C@H](c1ccccc1)N1CCOCC1 25356404 KTUOLHGIWLZTFO-VBKZILBWSA-N 432.948 4.886 0 40 IJAB CC(C)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1 32623820 NPOHDODTIUQTOH-UHFFFAOYSA-N 448.903 4.586 0 40 IJAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cccc(OCc2cccs2)c1 32914459 LZGAWTDIXXMHKT-INIZCTEOSA-N 429.563 4.564 0 40 IJAB CC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)s1 35310833 FLZJEFPHYCUSQM-UHFFFAOYSA-N 426.567 4.921 0 40 IJAB Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CCC4)c(Br)c1 40154885 IGGQSHFPFMZZSY-UHFFFAOYSA-N 430.327 4.721 0 40 IJAB Cc1ccccc1C[C@@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 40155936 VJMHNEDMCONXOI-JPYJTQIMSA-N 445.588 4.626 0 40 IJAB Cc1ccc(-n2ncc(C(=O)NCCCCN3C[C@@H](C)C[C@H](C)C3)c2C(F)(F)F)cc1 58971279 JVLCOLYSNOGJTC-ROUUACIJSA-N 436.522 4.687 0 40 IJAB COc1ccc(-c2noc(-c3ccc(NC(=O)c4cc(OC)cc(OC)c4)cc3)n2)cc1 64580027 HKHMGBISHVLRRU-UHFFFAOYSA-N 431.448 4.682 0 40 IJAB COC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(C)c(C)c3)cc12 67289770 BGFPTRJYQWDRDS-UHFFFAOYSA-N 446.532 4.531 0 40 IJAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCOc3ccc(Cl)cc3)c3ccccc32)s1 68713272 MYIWBJKOQDRXIL-QHCPKHFHSA-N 441.936 4.596 0 40 IJAB CCC(CC)C(=O)N1CCC(NC(=O)c2cccc(-n3nccc3-c3ccccc3)c2)CC1 69927137 XPCAQXFGVHTQNM-UHFFFAOYSA-N 444.579 4.696 0 40 IJAB CC1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 71979886 QJDHUBSCSIKUDD-DPBGWIHLSA-N 439.352 4.556 0 40 IJAB O=C(CN1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)Nc1nccs1 72348918 UOXVHNYJENKFKU-KRWDZBQOSA-N 426.973 4.600 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1NC(C)=O 89677852 AXAKCUXPQFUIOB-UHFFFAOYSA-N 426.494 4.555 0 40 IJAB CC(C)CCN(CCC(C)C)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 96422583 DCLPITULUQKVLM-SANMLTNESA-N 437.584 4.528 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NCc1ccccc1 100167408 NKVOCSCXBJQULQ-QGDZQMKYSA-N 445.902 4.548 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691854 QVAIBNDGHFZKMG-INIZCTEOSA-N 435.760 4.830 0 40 IJAB CCc1ccc(N(CCCC(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 222640263 BVAGVXDGMADHAB-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB Cc1cccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)c1C 223798557 RCHRDWKUWDXNSF-UHFFFAOYSA-N 430.614 4.830 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCC2)c1 223805676 WBIDPXJXIYSYEG-LJQANCHMSA-N 442.987 4.812 0 40 IJAB COCc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 223953459 SXDACEANJVLFQQ-UHFFFAOYSA-N 438.549 4.811 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224301908 BGBLSKZLDUUXGQ-GOSISDBHSA-N 448.966 4.828 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 224518967 JCHSJYBLRVEPCH-HSZRJFAPSA-N 442.625 4.508 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225555945 IUWFVUXSRONHKF-SFHVURJKSA-N 433.017 4.824 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccnc3[nH]ccc13)C2)C1(c2cccc(F)c2)CCOCC1 257225711 FHKWQNMKKQRMML-GOTSBHOMSA-N 447.554 4.763 0 40 IJAB Cc1ccc(NC(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1C 408976443 QZBKXTXZGBVVCZ-UHFFFAOYSA-N 427.485 4.966 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccccc2)c(C)c1 409061776 HVRFREHNAVDPEV-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB Cc1cc(C)c(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)c(C)c1 409119893 UGCNVYFYQPHYLR-HOIFWPIMSA-N 440.506 4.902 0 40 IJAB Cc1c(F)cccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 409165625 AGONMXMQSBSDHQ-CYBMUJFWSA-N 434.924 4.787 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCOCC1)/C(=C/c1ccccc1Cl)c1ccccc1 409263453 MTDQKLSWNAGLPZ-RELWKKBWSA-N 446.934 4.992 0 40 IJAB C[C@@]12C[C@H](c3ccccc3)N(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)[C@@H]1CCC[C@H](O)[C@@H]2O 585284103 RJMWHHOLDDKRIK-LBQSTVINSA-N 449.635 4.803 0 40 IJAB O=C(N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)c1c[nH]nc1-c1ccccc1Cl 622372969 AJJIFOCSNGTYII-MRXNPFEDSA-N 448.876 4.753 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2ccc3c4c(cccc24)CC3)CC1 622761317 LFSHGYWNEIOCFI-UHFFFAOYSA-N 430.573 4.908 0 40 IJAB CCc1ccc(CN2CCOc3ccccc3Oc3ncccc3C(=O)N(CC)CC2)cc1 643571814 MAMZHIJNJJBYGW-UHFFFAOYSA-N 445.563 4.793 0 40 IJAB O=C1C[C@@H]2CCN(Cc3cc(-c4ccccc4)no3)C[C@@H]2CCOc2ccc(F)cc2N1 1534646139 CPKKQMYPDQGZRT-OALUTQOASA-N 435.499 4.730 0 40 IJAB Cc1nc(C(=O)N2CCC[C@]23CN(c2cccc(F)c2)C(C)(C)C3)c(C(F)(F)F)o1 2037988546 UAHDXSVWSVGHTN-FQEVSTJZSA-N 425.426 4.805 0 40 IJAB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1cccc(Cl)c1 649341 FAVRKNCWOSQMLK-UHFFFAOYSA-N 438.940 4.932 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 943249 NVIDCDOUPCEVNA-HXUWFJFHSA-N 438.405 4.551 0 40 IJAB CC(C)CNC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 999605 AKMGOLQNAPHUMG-CABCVRRESA-N 445.283 4.692 0 40 IJAB CCN1C(=O)c2cccc3c(NC(=O)c4ccccc4I)ccc1c23 1514520 JDBNFPIFVSKWBZ-UHFFFAOYSA-N 442.256 4.677 0 40 IJAB CCC(CC)COC(=O)c1c(N)n(-c2cccc(C(C)=O)c2)c2nc3ccccc3nc12 2336044 ZKMXOGJMQAFKKP-UHFFFAOYSA-N 430.508 4.952 0 40 IJAB Cc1nn(C)cc1-c1csc(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)n1 2728638 JGGSRZRHSMKQKQ-UHFFFAOYSA-N 442.438 4.521 0 40 IJAB Cc1ccc(Cn2c(SCC(=O)N[C@H](C)c3ccccc3)nc3ccccc3c2=O)cc1 3491916 CKWSTSWRYRWXQB-LJQANCHMSA-N 443.572 4.723 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3OC)n2)cc1OC 8906092 RLRGPZHEVUBXKS-UHFFFAOYSA-N 449.326 4.851 0 40 IJAB Cc1nc2c(=O)n(CC(=O)Nc3cccc4ccccc34)nc(-c3cccs3)c2s1 8955975 HSMYFXFVSVNWFL-UHFFFAOYSA-N 432.530 4.682 0 40 IJAB COc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)c(OC)c1 8990715 OZLDXTABEKRJQO-UHFFFAOYSA-N 445.471 4.803 0 40 IJAB biogenic CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2cccnc2)o1 9171502 RZIIFTMFGLTWNX-UHFFFAOYSA-N 436.537 4.851 0 40 IJAB CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC)C(=O)C(C)(C)CO3)cc1 9171815 UUOCYKCCWOQRMX-UHFFFAOYSA-N 430.570 4.602 0 40 IJAB CC(=O)c1ccc(OCCCC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 9461758 MCJZWWCYGFYJBE-UHFFFAOYSA-N 438.505 4.582 0 40 IJAB O=C(OCc1nc2ccccc2s1)c1ccc(NS(=O)(=O)c2cccs2)cc1 9561882 RDFSFLGDFVNHTM-UHFFFAOYSA-N 430.532 4.516 0 40 IJAB COc1cccc(Nc2nnc(SCC(=O)Nc3ccc(N4CCCC4)cc3)s2)c1 9729129 BQJJMSFUWFBLOO-UHFFFAOYSA-N 441.582 4.621 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(C)ccc2OC)ccc1C 9779340 FEHIEFAABWOJQS-UHFFFAOYSA-N 438.549 4.780 0 40 IJAB CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 9812358 SQRZIMBUSAANRX-UHFFFAOYSA-N 426.567 4.911 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1C1CC1 9951983 ZXICKWSSRHKRFN-JKSUJKDBSA-N 426.611 4.960 0 40 IJAB COc1cc2c(cc1NC(=O)COC(=O)Cc1c[nH]c3ccccc13)oc1ccccc12 9963770 GCNFPHUJUSSGLI-UHFFFAOYSA-N 428.444 4.800 0 40 IJAB O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2 10003519 DPHOITFCGVIXBL-UHFFFAOYSA-N 433.514 4.819 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(OC)cc2)cc1 10060195 HVBVCNBUBBASAC-DEOSSOPVSA-N 440.503 4.981 0 40 IJAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(NC(=O)c2cccs2)cc1 11751888 YGGZVBVLPDNEJB-UHFFFAOYSA-N 437.502 4.634 0 40 IJAB C[C@H](c1nnc(SCc2nc(C(C)(C)C)no2)n1-c1ccc(F)cc1)N1CCCCC1 12537804 MLXLNZHGXHFFCH-OAHLLOKOSA-N 444.580 4.926 0 40 IJAB Cc1ccc([C@H](NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2cccs2)cc1 12821764 WFUWDICBNIDTDH-DEOSSOPVSA-N 448.569 4.624 0 40 IJAB C[C@H](Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccc2oc(=O)ccc2c1 12923207 IZEZVZZQWGJNME-QGZVFWFLSA-N 439.558 4.677 0 40 IJAB COC(=O)CSc1nc2nc(-c3ccc4ccccc4c3)cc(-c3ccccc3)n2n1 13637436 JUUBHQPLXRNMKQ-UHFFFAOYSA-N 426.501 4.877 0 40 IJAB Cc1cccc2c(=O)n(CC(=O)N[C@H](CCCc3ccccc3)c3ccccc3)cnc12 14183382 DSXRYDBNRUYHFE-XMMPIXPASA-N 425.532 4.585 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cccs3)CC2)cc1 14291191 ZDQYLRFIRYZBKI-UHFFFAOYSA-N 439.968 4.925 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1 15881915 SFDNGCMQGCQLGZ-UHFFFAOYSA-N 437.956 4.674 0 40 IJAB CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(-c3ccccc3)csc2c1=O 16845071 BGBPBNOJZREJLA-UHFFFAOYSA-N 449.601 4.862 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1OC 17095739 FCJXEYUMYOVXKS-UHFFFAOYSA-N 428.382 4.641 0 40 IJAB COc1cc(CN2CCC(O)(c3cccc(C)c3)CC2)ccc1OCc1c(C)noc1C 19234518 ZPAXIIYXACZNTQ-UHFFFAOYSA-N 436.552 4.671 0 40 IJAB Cc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2F)cc(N(C)C)n1 19240858 CKDDCBVIHWMZGI-QHCPKHFHSA-N 445.542 4.504 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4cc(C(C)C)n[nH]4)C3)noc2n1 19521973 MUPASTVQRBSKDT-GFCCVEGCSA-N 435.450 4.670 0 40 IJAB Cc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCCN2Cc2ccnc3ccccc23)n1 19766696 HGVCMMZACGAFPW-RUZDIDTESA-N 437.547 4.600 0 40 IJAB CC(=O)Nc1sc2c(c1[C@H](c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2 19938414 CXEQWULPHNOXAL-FQEVSTJZSA-N 436.524 4.608 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007791 RCJYOAKTXRUCIO-XMMPIXPASA-N 448.519 4.507 0 40 IJAB CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)n1nnnc1C(C)(C)N1CCOCC1 21486940 VSLJBRUOVBWFNV-KOEDOTQGSA-N 438.403 4.848 0 40 IJAB CC1CCC(NC(=O)c2ccc3c(O)nc4c(-c5ccc(Cl)cc5)nnn4c3c2)CC1 21867332 GILSOEXCAAAULL-UHFFFAOYSA-N 435.915 4.612 0 40 IJAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)C1 22523463 UQGDYLQIKAJUKV-IBGZPJMESA-N 431.536 4.694 0 40 IJAB CC(C)n1ncc2c(C(=O)N3CCN(Cc4ccsc4)CC3)cc(-c3ccccc3)nc21 23982912 OALYOZZLXDSCDY-UHFFFAOYSA-N 445.592 4.699 0 40 IJAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)N[C@H](C)c1ccc(F)cc1 25894126 OULRTHJBNFRNBP-ZIAGYGMSSA-N 448.951 4.545 0 40 IJAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)Nc1ccc(CN2CCCC2)cc1 27840608 FASSNRDADDDDIR-UHFFFAOYSA-N 443.573 4.747 0 40 IJAB O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@@H]1CS2)c1ccc(Cl)cc1 32597596 IDPAFACLHAHOLN-ACJLOTCBSA-N 429.950 4.692 0 40 IJAB COc1ccc([C@H]2[C@@H](C(=O)NCCc3cccs3)CCC(=O)N2c2ccc(C)cc2)cc1 32988793 UTCKKHMJNRGUPY-ZCYQVOJMSA-N 448.588 4.908 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4cccc(Cl)c4)cc3)o2)cc1 39765918 OFCPQVVHYZVIDA-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB CCCSc1nnc(NC(=O)COc2ccc(C(C)C)cc2Br)s1 40992946 XOONHHFVNLNWQG-UHFFFAOYSA-N 430.393 4.944 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 44949992 PGMAYBDTGJOLOQ-QGZVFWFLSA-N 434.989 4.704 0 40 IJAB CCc1ccc(-c2cc3c(SCC(=O)Nc4cc(OC)cc(OC)c4)nccn3n2)cc1 46005349 VPPSEADHJJNUGR-UHFFFAOYSA-N 448.548 4.707 0 40 IJAB Cc1cccc(C2(CNc3cc(Cn4c(C)nc5ccccc54)nc(C)n3)CCOCC2)c1 72373286 PYGCTWTVOSQNBV-UHFFFAOYSA-N 441.579 4.960 0 40 IJAB COc1ccc(-c2cc3nc([C@H](C)NC(=O)c4oc5ccc(C)cc5c4C)nn3cn2)cc1 72389765 UMPMJVCNKXIXAX-INIZCTEOSA-N 441.491 4.654 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)C[C@H](C)n4cccn4)C3)noc2n1 72390258 FCCMXIQGTGYCCH-GJZGRUSLSA-N 449.477 4.919 0 40 IJAB O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)c2ccc(F)c(C(F)(F)F)c2)CC1 84367941 WOGOXSFICCYMSS-UHFFFAOYSA-N 443.828 4.878 0 40 IJAB Cc1ccc([C@@H](NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2cccs2)cc1 95347405 MVUIVABVLDBQOH-QFQXNSOFSA-N 448.588 4.870 0 40 IJAB CC[C@H](Oc1ccc(C)cc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 95482454 XRRGXYKAOVMKAO-SFHVURJKSA-N 444.329 4.624 0 40 IJAB COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114873 FIAVFUXYPQFIJS-SFHVURJKSA-N 446.455 4.575 0 40 IJAB biogenic Cn1ccnc1C1(O)C[C@H]2CC[C@H](C1)N2C(=O)N1c2ccccc2Sc2ccccc21 100127712 FMRKKFFKHLULPV-IAGOWNOFSA-N 432.549 4.657 0 40 IJAB C[C@H](NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)[C@H]1C[C@@H]2CC[C@@H]1C2 100860168 ODIIVLYKLUMYRF-XOSAIJSUSA-N 428.458 4.970 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102538930 ZLZHNQRLPSBGAY-HZVDNRATSA-N 443.330 4.582 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 113943341 MZHTWWVIJGQUET-FQEVSTJZSA-N 428.598 4.523 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220431119 FDPZSHPTWFREQZ-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(C)C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 220749772 WGMGJSVYBNCMAW-LJQANCHMSA-N 438.977 4.655 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 222503141 JICYXHQNFUKELV-WMZHIEFXSA-N 442.625 4.900 0 40 IJAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223198108 JIWBHSOPZGCSGP-SANMLTNESA-N 446.566 4.925 0 40 IJAB COC(=O)c1cc2cc(NS(=O)(=O)c3cc(Cl)ccc3SC)ccc2s1 223440229 GIFWEXNATRNJLA-UHFFFAOYSA-N 427.956 4.864 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223725463 INEMEAZMEMCXHQ-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223878903 JSDKUHZNEWGXIL-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB Cc1ccccc1CSCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1 224078191 GOSVADULVDRBJZ-NRFANRHFSA-N 438.637 4.747 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 224283162 OBXLEKICDUJQQW-QFIPXVFZSA-N 428.960 4.585 0 40 IJAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)c1 224295874 SWGNLCPDAGBSAD-ZTCOLXNVSA-N 432.593 4.856 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cccc(C)c1 224329946 AKLYAIJGPFZXFA-SANMLTNESA-N 446.566 4.843 0 40 IJAB CCOc1ccc(C(=O)N2CCN(C)CC2)cc1COc1ccc(-c2ccccc2)cc1 224558144 XRMVVHFSSFQMCN-UHFFFAOYSA-N 430.548 4.719 0 40 IJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 224572798 MTCMGQOCULYQAI-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225452348 GELQEWSOPISWKZ-NRFANRHFSA-N 435.395 4.912 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C 225476983 YUGNZVAUBPPKAC-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB CC(C)(C)c1ccc(-c2noc(CNC(=O)Cc3cccc(Br)c3)n2)cc1 225624162 UJZZERITYAFXBU-UHFFFAOYSA-N 428.330 4.656 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 225764987 SXEFYPJGWCSGTN-MRXNPFEDSA-N 428.579 4.627 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CCCC2)CC1 257237292 HFWQBTMBSJILIU-UHFFFAOYSA-N 436.571 4.970 0 40 IJAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@H](O)CC)n1 257291222 QGDXLHDHOBETDI-LJQANCHMSA-N 426.488 4.543 0 40 IJAB Cc1ccc(C)n1-n1c(CCCN2CCCC[C@@H]2C)nnc1CCCN1CCCC[C@H]1C 260572306 NGXXJAIUSAFSLE-SZPZYZBQSA-N 440.680 4.622 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1C 409329641 GVMCWBLCTCSQHL-UHFFFAOYSA-N 438.597 4.655 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)cc1 650611 QOHREESKVDKLOJ-UHFFFAOYSA-N 446.960 4.660 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc2ccccc12 807629 FPJFUKJKZGJPGP-UHFFFAOYSA-N 425.488 4.648 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1 931479 PLULIPNKFIKUQZ-AUSIDOKSSA-N 449.620 4.762 0 40 IJAB CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 1224972 VWOMIUIFETXUPH-NRFANRHFSA-N 435.593 4.777 0 40 IJAB COC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CCCC2 1896127 QVOMIPFILQZNPZ-UHFFFAOYSA-N 447.607 4.766 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 2409892 SMEMKEHDCXYLTK-UHFFFAOYSA-N 448.935 4.951 0 40 IJAB CC(C)(C)c1ccc([C@H]2CC(=O)c3cnc(N[C@@H]4OC(=O)c5ccccc54)nc3C2)cc1 2412823 OUXINPKKHJXQRH-WAIKUNEKSA-N 427.504 4.968 0 40 IJAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(C)cs2)c1 2623798 PILHMXUZLBPSQM-UHFFFAOYSA-N 429.567 4.699 0 40 IJAB Cc1ccccc1CN1CCc2c(OCC(=O)Nc3cccc(C)c3C)cccc2C1=O 2716591 QRSCKIJPNGRUFQ-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N[C@H](C)CCc1ccccc1 3351402 RBFHRTUKBDFBDB-OAHLLOKOSA-N 426.900 4.598 0 40 IJAB Cc1cccc(N2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@H]2C)c1 8687852 FANPYBKYEYLWDK-NVQXNPDNSA-N 441.575 4.594 0 40 IJAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3cccc(C)c3)CC2=O)cc1 8871427 IGDGXAXFUAREKN-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9118976 SGLIHOKMLRNNFZ-UHFFFAOYSA-N 442.556 4.620 0 40 IJAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCC1CCCCC1 9119833 KTCWGRWISMGWCF-AWEZNQCLSA-N 427.595 4.829 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccc(Cl)cc1 9328288 TXNLJIPEVXQBFN-JOCHJYFZSA-N 438.955 4.950 0 40 IJAB CCc1ccc2oc(C(=O)N(Cc3sccc3C)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 9431307 CTQKKGPNMXJVBF-KRWDZBQOSA-N 431.579 4.503 0 40 IJAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12 9462057 NSQWRSCZQQLLHZ-FQEVSTJZSA-N 426.358 4.805 0 40 IJAB Cc1ccc(-n2c(S[C@H](C(=O)N(C)C)c3ccccc3)nc3ccccc3c2=O)cc1 9512896 JKIGJSIYYWGCCL-QFIPXVFZSA-N 429.545 4.616 0 40 IJAB Cc1ccc(CSc2nnc(CCNC(=O)c3ccccc3)n2-c2ccccc2)cc1 9526158 PXGWRPAWSYCSIH-UHFFFAOYSA-N 428.561 4.841 0 40 IJAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9666829 LNOQLIANSDKQDU-QHCPKHFHSA-N 426.472 4.520 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Nc1cccc(C(=O)NC2CC2)c1)c1ccccc1 9671255 DXCBMJNCDVERNR-XMMPIXPASA-N 429.520 4.688 0 40 IJAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 9712682 SLXRNESSHQIJBG-UHFFFAOYSA-N 429.520 4.768 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O 9749313 BJVSABDUGZUXSJ-UHFFFAOYSA-N 425.485 4.813 0 40 IJAB O=C(c1cccc(Cl)c1)n1nc(NCc2cccs2)nc1NCc1cccs1 9907573 ZLGTXJBBEMLOIN-UHFFFAOYSA-N 429.958 4.967 0 40 IJAB CCc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10434079 GCAGXMNIAFGRBD-UHFFFAOYSA-N 426.513 4.607 0 40 IJAB COc1ccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCC[C@@H]2C)cc1 12062318 PUHXYZSEBGMATF-SFHVURJKSA-N 439.581 4.617 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)[C@@H](C)c4ccccc4)C3)cc2n1 12257529 WWMZVRIFIVOROT-DOTOQJQBSA-N 430.474 4.820 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 12292605 QDUHCOHSFYVOAO-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1ccccc1OCc1nnc(SC[C@@H](O)COc2ccccc2)n1-c1ccccc1 12558209 LLHPHEJHMDREOP-NRFANRHFSA-N 447.560 4.687 0 40 IJAB Cc1cccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)s2)c2ccccc2)c1 12753889 TXGFJSXHWRVUCO-UHFFFAOYSA-N 448.997 4.564 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)c1 13006453 KLKKLPCKQPLCRO-UHFFFAOYSA-N 441.361 4.697 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccncc1 13513052 UOCKHVBCIMYEQQ-UHFFFAOYSA-N 445.548 4.767 0 40 IJAB CCc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 13513473 KMJOFSKFCDJDQS-QGZVFWFLSA-N 448.009 4.947 0 40 IJAB COc1ccc(NC(=O)CNC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1 13941796 KVUYUJPWZXIBIY-UHFFFAOYSA-N 439.320 4.594 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)c1 13992584 UQILXYGJRIWQLW-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 14155504 DSAIZXMJCZYAAI-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccccc3)cc2)cc1 15439073 KTNKMDDPXQGZOT-MRXNPFEDSA-N 442.562 4.615 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)CS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1 16048009 SIOZFYJDAIYVOG-UHFFFAOYSA-N 440.521 4.823 0 40 IJAB COc1cc(CNCc2ccccn2)cc(Br)c1OCc1ccccc1F 16195874 FCVRPLAIELXZSD-UHFFFAOYSA-N 431.305 4.861 0 40 IJAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)cc1 16749740 ZMCIOQGPXAYHKZ-HSZRJFAPSA-N 435.520 4.944 0 40 IJAB COc1ccccc1-c1ccc(CN2CCC[C@@H]2c2nc(C)c3c(n2)N(C)C(=O)CC3)cc1 19742110 SLVGZMSTGWQWEB-HSZRJFAPSA-N 442.563 4.707 0 40 IJAB COc1ccccc1C(=O)N1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2F)c(C)n1 19764707 ISSFTIFFQMSDHJ-OAQYLSRUSA-N 448.498 4.552 0 40 IJAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19962151 YCXJXNQRXPSBBY-DEOSSOPVSA-N 438.531 4.758 0 40 IJAB CCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)nnc2c1-c1ccc(F)cc1 20672747 UYKDLOYLPCSBSV-UHFFFAOYSA-N 439.878 4.716 0 40 IJAB C[C@H]1CCCN(Cc2csc(NC(=O)c3ccccc3NC(=O)c3cccs3)n2)C1 23074781 KEVQDHVNMIASAB-HNNXBMFYSA-N 440.594 4.941 0 40 IJAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608508 ABCQVBXQFLSSMF-UHFFFAOYSA-N 442.968 4.674 0 40 IJAB COc1cc(CNC[C@H](c2ccccc2Cl)N2CCCC2)cc(OC)c1OC(F)F 25358442 MAVIJJHEQMTSEA-GOSISDBHSA-N 440.918 4.885 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 30868914 QAPXMXPDWIENMX-GOSISDBHSA-N 440.540 4.591 0 40 IJAB Cc1sc2ncn(CCC(=O)N(C)[C@@H](C)c3ccc(Cl)cc3Cl)c(=O)c2c1C 31337099 XDCQKZNXKGOPMT-LBPRGKRZSA-N 438.380 4.991 0 40 IJAB COc1ccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)n2C[C@H]2CCCO2)cc1 32384210 UUQDREAPKRFRBQ-JOCHJYFZSA-N 447.564 4.611 0 40 IJAB Cc1ccc(N2C(SCc3ccc(Cl)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32640540 PUVPIZCLTOTEMO-MSOLQXFVSA-N 441.405 4.577 0 40 IJAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 32902365 UVEBXGYMPQSVNE-GJYPPUQNSA-N 428.495 4.580 0 40 IJAB Cc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)c1nnnn12 35290159 YNXLOGYDHFNUJI-UHFFFAOYSA-N 431.883 4.675 0 40 IJAB CCCCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1 49003681 RNKSBIRDAUOLKY-UHFFFAOYSA-N 437.853 4.922 0 40 IJAB CCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4ccc(C(F)(F)F)cc4)C3)nc2c1 49169140 DUFCDONSDHASKW-HNNXBMFYSA-N 438.471 4.630 0 40 IJAB biogenic,in-vitro Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1C 57487563 LWURVBMVEZJUQE-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB COc1ccccc1CCC(=O)NCCn1ncc(-c2ccncc2)c1-c1ccc(F)cc1 57774608 ZPZVIDDBHKSTSC-UHFFFAOYSA-N 444.510 4.509 0 40 IJAB Cc1cc(NC(=O)C2CCN(C(=O)c3cc4c(s3)CC[C@H](C(C)(C)C)C4)CC2)no1 58482083 QULXOGPPRZFIHS-KRWDZBQOSA-N 429.586 4.686 0 40 IJAB Cc1ccc(-n2ncc(C(=O)NCCCCN3C[C@H](C)C[C@@H](C)C3)c2C(F)(F)F)cc1 58971285 JVLCOLYSNOGJTC-QZTJIDSGSA-N 436.522 4.687 0 40 IJAB CC1CCN(c2nccnc2Oc2ccc(C(=O)NCc3ccc(F)cc3F)cc2)CC1 67334488 ZDVSVKQARGOFHV-UHFFFAOYSA-N 438.478 4.713 0 40 IJAB COc1ccc2c(CN3CCC[C@H]3c3cc(Nc4cnccn4)cc(C)n3)cn(C)c2c1 72372696 MXQFNCIGEHXJMV-QHCPKHFHSA-N 428.540 4.761 0 40 IJAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2c2cc3ccccc3[nH]2)c1 78797173 ZJHKLKCKMNFEEI-QHCPKHFHSA-N 439.581 4.564 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(Br)cc4)c3)C(=O)[C@H]2C1 102644489 FCVOJQGHGGDHIQ-VMDGZTHMSA-N 442.309 4.594 0 40 IJAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 103024883 YZEOIRMAFMECAO-ROUUACIJSA-N 426.900 4.636 0 40 IJAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCC[C@H](c3ccc(Cl)cc3)C2)cc1 206879536 KTHUSOOOCQXYNM-FQEVSTJZSA-N 434.001 4.861 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1ccc(C)cc1C 219478356 WDTQTZSPCREWEF-IBGZPJMESA-N 448.588 4.919 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220431195 FDPZSHPTWFREQZ-NSHDSACASA-N 435.760 4.748 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 222483067 NKWKLLLPTGEYKH-XMMPIXPASA-N 434.967 4.577 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)c2)cc1 222550115 ZNLXRBYRKAWMOD-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 222597301 HWHMXYAFPHCUHF-KRWDZBQOSA-N 444.988 4.712 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 222989340 UYTBEJBPHYIFPZ-IBGZPJMESA-N 428.598 4.613 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc21 223116249 QPLMTWLKKIGFSR-UHFFFAOYSA-N 440.352 4.973 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223132027 FXZMWXDCJMNLEJ-INIZCTEOSA-N 435.395 4.910 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C 223145314 QSLZXHAMVUPIKG-SFHVURJKSA-N 438.549 4.604 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223867810 XZEFIFSINIAYKN-GOTSBHOMSA-N 430.508 4.894 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2C)cc1 224100561 OUTAUDWINJIKBY-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224230070 HJDGTSYCZWZFRV-FQEVSTJZSA-N 445.003 4.997 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC[C@@H](C)c3ccccc3)c2)cc1 224400689 SPPNWGDGYIXGTB-QGZVFWFLSA-N 442.968 4.983 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224793239 BLLHEMSZXAGTTO-AREMUKBSSA-N 446.566 4.841 0 40 IJAB CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 224837605 ATSDCQQLNGKYPD-UHFFFAOYSA-N 439.577 4.751 0 40 IJAB CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224997166 CMPUWHKHOCCBEC-OAQYLSRUSA-N 436.596 4.537 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225133239 HCBPGLJZTZNMFW-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC 225771920 FHZDFHIPKMTXLN-GOSISDBHSA-N 425.525 4.646 0 40 IJAB COC(=O)c1cc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)ccc1Cl 225861440 RILWNTBXQZBHLA-UHFFFAOYSA-N 448.972 4.900 0 40 IJAB CC(C)c1nc2ccccc2n1CC(=O)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 257240147 HSEZCQUDXAYJTE-SANMLTNESA-N 446.551 4.568 0 40 IJAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(Cl)c(F)c2)C1 257245995 ISABNYRPRUPRTK-ZVDOUQERSA-N 426.315 4.983 0 40 IJAB CCOc1ccc(OC)cc1-c1ccc(C(=O)N(C)CCO)c(CCc2ccccc2)c1 257340073 ZEIQHWANSVMYIU-UHFFFAOYSA-N 433.548 4.610 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2C)c1 408546199 CSGFDSKIVIYLDN-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCCC1 408561976 MHCFXXOIHZLCGM-UHFFFAOYSA-N 428.341 4.812 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1C(=O)N1CCCCCC1 408693469 VVVNZOHWCFQJSW-UHFFFAOYSA-N 430.570 4.636 0 40 IJAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(C)cc2)cc1 408698259 OGXJERVBEAHHNG-UHFFFAOYSA-N 441.487 4.681 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 409028249 KKGXXPDODAVSQE-RUZDIDTESA-N 430.529 4.916 0 40 IJAB CCc1ccc(C2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@](O)(C(F)(F)F)C2)cc1 409096220 KDWMNGZRFONANY-HSZRJFAPSA-N 448.485 4.947 0 40 IJAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 409221233 NBCNLJYRKZQFIP-WOJGMQOQSA-N 448.903 4.943 0 40 IJAB O=C(Nc1ccccc1)Nc1cccc2c1CCN(C(=O)c1cnc(O)c3ccccc13)C2 526048824 BROKQYGPDWMDOO-UHFFFAOYSA-N 438.487 4.783 0 40 IJAB O=C(NCc1ccc(Sc2ccc(F)cc2)cc1)N[C@@H]1COc2cc(F)ccc2C1 1564430672 SFTCWWGFBBULQO-IBGZPJMESA-N 426.488 4.919 0 40 IJAB C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(F)c2)c1 1666148246 VXQGKRLQPLFCNI-KOSHJBKYSA-N 446.526 4.720 0 40 IJAB Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)n1 1848355078 PXWBWMNPZOYNBN-AREMUKBSSA-N 443.522 4.744 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@@H](c2cccc(-c3cccc(F)c3)n2)C1 1848355573 BGYPCGMUOYTFIW-RUZDIDTESA-N 429.495 4.902 0 40 IJAB Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(Br)cc4)c3)nc12 936129 JHHHMJIPAMAZRV-UHFFFAOYSA-N 442.338 4.873 0 40 IJAB CC(=O)Oc1cc2c(C(=O)N3CCN(c4ccccc4F)CC3)c(C)oc2c2ccccc12 937973 JGNUYWKUFDKWJV-UHFFFAOYSA-N 446.478 4.921 0 40 IJAB CCc1cc([C@@H](c2cccc(OC)c2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1235992 PMZANMIIAKZVIC-XMMPIXPASA-N 449.620 4.908 0 40 IJAB CCOc1ccccc1NC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1337219 WAOVJOVXNHZUKN-UHFFFAOYSA-N 426.517 4.702 0 40 IJAB c1ccc(Cn2nnnc2[C@@H](c2cccs2)N(Cc2cccnc2)Cc2ccco2)cc1 1337863 IWYKLHLVJGBWQE-HSZRJFAPSA-N 442.548 4.563 0 40 IJAB Cc1ccc2c(c1)cc(CN(Cc1cccs1)C(=O)Nc1ccccc1)c1nnnn12 1376991 GZIAOBSOPONCEC-UHFFFAOYSA-N 428.521 4.882 0 40 IJAB CCOC(=O)[C@@H](C)Oc1cc(C)c2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1 1509379 UVRZWCIBFHQSOD-QGZVFWFLSA-N 432.476 4.593 0 40 IJAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(N2C(=O)CCC2=O)cc1 1518535 VYEAGFMTDYKNTQ-UHFFFAOYSA-N 427.485 4.869 0 40 IJAB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 2372538 NMWPBVAOAYOZDC-FQEVSTJZSA-N 449.503 4.591 0 40 IJAB Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2626665 VOLJJTQLYXFYRH-UHFFFAOYSA-N 431.414 4.758 0 40 IJAB O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Cl)cc1C(F)(F)F 2655424 KIMMYHDOZRCZJL-UHFFFAOYSA-N 426.572 4.510 0 40 IJAB Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=S)NC[C@@H]1CCCO1 2809047 TYJNYZDHJDWXRV-QFIPXVFZSA-N 436.581 4.806 0 40 IJAB Cc1c(CC(=O)NCc2ccncc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 8997199 IATRKRDZNFVRTH-UHFFFAOYSA-N 442.446 4.908 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1C 9236934 FCSSPDVBPSPABL-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB COc1cc(NC(=O)c2cccc(-n3cccc3)c2)c(OC)cc1NC(=O)c1ccccc1 9417407 CZHXMBRJOPPTFD-UHFFFAOYSA-N 441.487 4.999 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 9449235 NWDZRTYFZRNZTK-FQEVSTJZSA-N 436.533 4.995 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3sccc3C)cc2)cc1 9464163 XEURLINADQLYOL-UHFFFAOYSA-N 437.565 4.778 0 40 IJAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3ccoc3C)n2C)c2ccccc2)c1 9512418 FJGMBKOCNFGMOI-HXUWFJFHSA-N 434.521 4.864 0 40 IJAB Cc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1 9708870 HFQGYKXLQRYJKU-UHFFFAOYSA-N 430.434 4.523 0 40 IJAB Fc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C[C@H]2CCCO2)cc1 9911603 AXBLBXSTHYNAHH-GOSISDBHSA-N 437.500 4.606 0 40 IJAB COc1ccc(C(C)=O)cc1CSCC(=O)NCCc1ccc(Cl)cc1Cl 9912444 KQCPFWIJUQSIPA-UHFFFAOYSA-N 426.365 4.797 0 40 IJAB Cc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)c1 10337046 RXRUOCLMAXQFQH-YADHBBJMSA-N 428.883 4.590 0 40 IJAB CCOc1ccc(CC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1 11649516 KIEUBJWSDWWTNV-UHFFFAOYSA-N 434.492 4.536 0 40 IJAB CCCCCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 11691951 HSUKLMMUYBWFQD-UHFFFAOYSA-N 432.524 4.961 0 40 IJAB Cc1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1-c1ccccc1 12054866 PSZRXBKJXKFPIT-UHFFFAOYSA-N 437.750 4.722 0 40 IJAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)c2cccnc2Cl)n(C(C)C)c1C 12391844 DGYNOSRPRPHKDK-UHFFFAOYSA-N 449.935 4.958 0 40 IJAB O=C(Nc1ccccc1Cl)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 12421595 HUAXBEMVKJOORC-UHFFFAOYSA-N 428.879 4.603 0 40 IJAB CCOc1ccc(CC(=O)Nc2cc(-c3cn4nc(OC)ccc4n3)ccc2Cl)cc1 12441284 ALUYVPYAOURDQK-UHFFFAOYSA-N 436.899 4.638 0 40 IJAB CCOc1ccc(C(=O)[C@@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 12554098 JPVZIMHVYRLXCF-HZPDHXFCSA-N 442.560 4.791 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12604362 RXKJABFNAGNCAN-HUUCEWRRSA-N 435.446 4.790 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NCc1ccc(Oc2ccc(F)cc2)cc1 12625439 XSYZMDAGXWHQPF-UHFFFAOYSA-N 445.494 4.651 0 40 IJAB COCCn1c(SCC(=O)c2c(C)cc(C)cc2C)nc2sc(C)c(C)c2c1=O 12787640 WVASNBKLJOLMQU-UHFFFAOYSA-N 430.595 4.622 0 40 IJAB COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c(OC)c1 12947047 OFHSDLSMXXZRGY-MRXNPFEDSA-N 449.878 4.902 0 40 IJAB Cc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Br)c1 12981682 UXKGRERFBRWAQY-CSKARUKUSA-N 427.342 4.648 0 40 IJAB Cc1c([C@H](C)NC(=O)CCc2ccc3c(c2)OCO3)cnn1-c1cccc(C(F)(F)F)c1 13014797 SQVRFPIYHRDFND-AWEZNQCLSA-N 445.441 4.738 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccnc2)c1 13513220 MDOLFBNAMIVMRC-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1cccc(N(C(=O)c2ccc(Cl)nc2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1 13563923 DFEKQORFJLZQFL-OAQYLSRUSA-N 436.943 4.741 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 14411607 ZOINZXHPGKTNTO-UHFFFAOYSA-N 429.369 4.830 0 40 IJAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1Cl 14428804 SOYWZPJFLRCRJW-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)cc1 18210233 UVZHTUDICVMEQI-PKOBYXMFSA-N 446.429 4.813 0 40 IJAB C[C@@H]1Cc2cc(CN3CCC([C@@H](NC(=O)c4cccs4)c4ccccn4)CC3)ccc2O1 19498177 USYBJAWRWPWPSO-IQGLISFBSA-N 447.604 4.850 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCCN2C(=O)CC2CCCCC2)c1C 19558274 APYZEMGYAMCLQI-HXUWFJFHSA-N 425.577 4.838 0 40 IJAB COc1ccc(CCC(=O)NCCSCc2c(Cl)cccc2Cl)cc1OC 20110746 OTRLHQFLJYHWRU-UHFFFAOYSA-N 428.381 4.993 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2)CC1 20241852 BQQRLOSMIQEIDX-UHFFFAOYSA-N 429.564 4.887 0 40 IJAB CC(C)c1ccc(/C=C/S(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1 20405720 QIKOFXUZXMXLTF-JXMROGBWSA-N 447.910 4.879 0 40 IJAB CC[C@H](C(=O)N1CCN(Cc2nc(-c3ccc(OC)cc3)cs2)CC1)c1ccccc1 21688052 XASSPPXMSROFEZ-QFIPXVFZSA-N 435.593 4.657 0 40 IJAB CC[C@@H](C)N(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256598 DDNJEHUEXXQETL-OAHLLOKOSA-N 449.960 4.696 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)c1 22972968 IBABQSKXMFQRCV-UHFFFAOYSA-N 438.524 4.680 0 40 IJAB CCOc1cc(/C=C/C(=O)Nc2cccc(CN3CCCC3=O)c2)ccc1OCC(C)C 23149457 JADHOADISLGMJO-ACCUITESSA-N 436.552 4.894 0 40 IJAB O=C(Cc1nc(COC(=O)C2(c3ccccc3)CCCC2)cs1)NCc1ccccc1 25247218 BCCJDSVYOFEORT-UHFFFAOYSA-N 434.561 4.557 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1C(=O)N1CCC(C)CC1 26118181 IUXUMDXNINFLDU-UHFFFAOYSA-N 432.611 4.698 0 40 IJAB Cc1c([C@@H](C)NC(=O)c2ccc(-n3ccnc3)cc2)cnn1-c1cccc(C(F)(F)F)c1 30649247 YDPLLJPEJFQTLL-OAHLLOKOSA-N 439.441 4.876 0 40 IJAB Cc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccccc4)nc32)cc1 32948629 UVNLTTNTBGVJPI-UHFFFAOYSA-N 440.575 4.544 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1nccs1 33013612 PTTHJHMXLDIXCY-UHFFFAOYSA-N 427.942 4.775 0 40 IJAB Cc1ccc2nc(COc3ccc(NC(=O)Nc4ccc(C)c(F)c4)cc3)cc(=O)n2c1 33068198 JHGBTAKPCYJZTB-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1NC(=O)c1ccccc1F 33726727 ALCAVMBZKMZJOF-UHFFFAOYSA-N 428.485 4.504 0 40 IJAB Cc1ccc2c(c1)cc(CN(CCc1ccccc1)C(=O)c1cccs1)c1nnnn12 35288982 IKQDAUADCLNILJ-UHFFFAOYSA-N 427.533 4.533 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1 36708949 LHSLGMOSTBFKCK-UHFFFAOYSA-N 446.429 4.728 0 40 IJAB O=c1/c(=C\c2cccc(Oc3ccccc3)c2)sc2nc(/C=C/c3ccc(F)cc3)nn12 39835535 BYVUEUMHBYKMAS-KJNJSDGNSA-N 441.487 4.801 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)C1CCCCC1 57487959 ALZZHILEUURONL-UHFFFAOYSA-N 448.013 4.984 0 40 IJAB O=C(NC1(c2cccc(Br)c2)CCOCC1)c1ccccc1C(F)(F)F 60034320 KSUGGEQPDLLYIM-UHFFFAOYSA-N 428.248 4.904 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2ccsc2c1=O 67209169 PMSYQCSHLPRZSV-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB Cc1cccnc1Nc1ccc(C2CCN(C(=O)[C@H](C)n3ccnc3C(C)C)CC2)nc1 72374329 JTNZNALHWZQSGC-IBGZPJMESA-N 432.572 4.816 0 40 IJAB O=C(c1csc(-c2ccccc2)n1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607508 XPTJVLHEWUZGRZ-UHFFFAOYSA-N 433.455 4.908 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1 95451219 JAMWSSANMSMGEJ-APWZRJJASA-N 432.854 4.540 0 40 IJAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)[C@H]1C[C@H]2CC[C@H]1C2 102149309 DODUMQNAZHSEGL-FAPUVCABSA-N 432.973 4.695 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)[C@@H]1C[C@H]2CC[C@H]1C2 104694231 XSQXMVSRJIJHPG-YXMPFFBPSA-N 425.385 4.812 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)nc2n1 105871643 OKLMXTVXJXTBCB-WKRCXCSHSA-N 435.597 4.588 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1 216460061 WTUWLQFGZOETCY-LJQANCHMSA-N 438.549 4.819 0 40 IJAB C[C@@H](C(=O)Nc1cccc2ccccc12)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220190026 DYYUIJWAUSQHDM-AWEZNQCLSA-N 436.455 4.652 0 40 IJAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)c(OC)cc3OC)N21 222647322 BUCGMKFKAJUVIQ-GESALYCCSA-N 448.386 4.841 0 40 IJAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)cc(OC)c3OC)N21 222660076 UOYDCFULGWUGNR-MORSLUCNSA-N 448.386 4.841 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 223068970 DIPHXXAJRCJEEL-LEWJYISDSA-N 425.579 4.835 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 223079528 ABUOELGZDAMBGZ-CVEARBPZSA-N 437.367 4.704 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 223125734 FTXTYOGKLUMJSM-OALUTQOASA-N 430.589 4.781 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 223870543 CBBIIWNMRPBKFA-GFCCVEGCSA-N 443.824 4.745 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccccc3)c(Cl)c2)cc1 224238141 YFZZMWBBEWMIQO-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 224307111 XGPGDRQLFXWEPP-HXUWFJFHSA-N 436.577 4.630 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224819764 TVMQYODXOUDMTR-GOSISDBHSA-N 428.573 4.784 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224847348 BMEMXAFYMUPOPI-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB Cc1cc(NC(=S)NCCCSCc2ccccc2F)ccc1N1CCCC1=O 225613386 KUWDJGPCZQLRSG-UHFFFAOYSA-N 431.602 4.871 0 40 IJAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C)c1ccc(OC)c(OC)c1 225656909 SYKQEEBGPNNGOD-YVUGPFRESA-N 448.519 4.644 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)c1 225683527 RZBLKDRPTYHITD-LJQANCHMSA-N 428.554 4.769 0 40 IJAB O=C(c1cc(Br)ccc1Cl)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225730455 WNNGBFUTGXRQIY-GFCCVEGCSA-N 449.654 4.810 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(Br)c3nc(NN)sc3c2)c1 226313245 AAMHVUJQEIOYIV-UHFFFAOYSA-N 449.374 4.794 0 40 IJAB CCc1cccc(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](C(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 245232368 UPEJILJPQGRMRK-YJEDKTMASA-N 427.932 4.583 0 40 IJAB O=C(c1cccc2cccnc12)N1CCC[C@@]2(CC1)CN(c1cccc(Cl)c1)C(=O)O2 257199803 AAWGKYXBGMOJGZ-XMMPIXPASA-N 435.911 4.910 0 40 IJAB Cc1nc2cc([C@@H]3CCCN3C3CCCCC3)nn2c(C)c1CCC(=O)NC1CCCC1 257295477 QYLIBFGTVIXMPO-DEOSSOPVSA-N 437.632 4.807 0 40 IJAB CC[C@@H]1OC2(CCN(C(=O)c3ccoc3C)CC2)Cn2c(-c3ccc(OC)cc3)cnc21 306137349 QTZANQPGMLJNNU-QFIPXVFZSA-N 435.524 4.616 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)N1CCCC1 408561930 LSMZJAWKEBEZCK-UHFFFAOYSA-N 449.576 4.705 0 40 IJAB CCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccccc1 408563151 UFVAHXHAFDHYKW-VHXPQNKSSA-N 426.538 4.566 0 40 IJAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCC 408588025 WBXUNNWQKHBJNQ-UHFFFAOYSA-N 433.313 4.761 0 40 IJAB Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2)cc1 408648512 YTRSCKZMOYJLJV-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)c1ccccc1 408750127 KQLQKLONARCXTP-LATRNWQMSA-N 446.553 4.583 0 40 IJAB CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccc(Br)cc1 409164600 KWSUKNWOADCXPT-BBRMVZONSA-N 437.407 4.515 0 40 IJAB CCCN(CCC)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1 409202620 SFDHPSBAGDPECO-UHFFFAOYSA-N 438.597 4.607 0 40 IJAB COc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 409242676 SDCYKXVFJZKHBU-UHFFFAOYSA-N 439.364 4.791 0 40 IJAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 409362694 SJSWSZVXYGESJI-UHFFFAOYSA-N 430.574 4.910 0 40 IJAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCO[C@H](c4cccc(F)c4)C3)c12 589529964 FOSNRSCFSTZKSU-NRFANRHFSA-N 435.430 4.690 0 40 IJAB O=C(c1ccc(-c2cncnc2)nc1)N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 1848352676 LRRAZAPCKQTTBW-IBGZPJMESA-N 439.494 4.760 0 40 IJAB COc1ccc(-c2noc(CCCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1OC 2227714 LSKVRVKWKUIWRQ-UHFFFAOYSA-N 435.402 4.734 0 40 IJAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1cccc(C(F)(F)F)c1 2317727 RUJPFRDGBPMDTK-UHFFFAOYSA-N 441.203 4.988 0 40 IJAB CCc1cccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1 2360973 KMMJXTHJJINIOQ-UHFFFAOYSA-N 427.533 4.710 0 40 IJAB Nn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(Cl)cc1 2388543 WXTVLMBIOVVIQI-UHFFFAOYSA-N 435.940 4.710 0 40 IJAB O=C(Nc1nccs1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 2663636 WKMYPFPNJBEQQU-UHFFFAOYSA-N 449.557 4.791 0 40 IJAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 2748716 DKRLEBCCJUYVOY-UHFFFAOYSA-N 438.553 4.730 0 40 IJAB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(F)cc3)cs2)cc1 3188345 BDYJHLNONGPHGX-UHFFFAOYSA-N 428.558 4.922 0 40 IJAB CCN(c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)cc1)C(C)C 3338648 FXWCFKUJNNHOKY-UHFFFAOYSA-N 426.542 4.711 0 40 IJAB O=C(Oc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 3409316 USDJLIASTXBEQF-UHFFFAOYSA-N 448.755 4.653 0 40 IJAB Cc1ccc2[nH]c(SCC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)nc2c1 8065742 JGJDCXCGUUQIBL-JOCHJYFZSA-N 425.554 4.638 0 40 IJAB CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1 8656526 OEKLOWQFBYIIJG-UHFFFAOYSA-N 448.426 4.737 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 9172671 TYQPQPIBOSTYME-UHFFFAOYSA-N 442.990 4.610 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccccc1C)S2 9295004 NGCYFWLHSCUHFM-RTBURBONSA-N 427.961 4.590 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)NC(=S)N1 9444233 VUAABBYKSDIDLQ-DEOSSOPVSA-N 444.556 4.802 0 40 IJAB C[C@@H]1CCN(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c2ccccc2S1 9481670 NJRNFAACTMMVFD-GFCCVEGCSA-N 434.348 4.621 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(OC)cc1 9483328 SNHFSFQVMLGVSH-UHFFFAOYSA-N 438.553 4.687 0 40 IJAB COC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(F)cc2)n(C)c2ccccc12 9504933 URCUYJXQIVDKBW-RUZDIDTESA-N 428.463 4.703 0 40 IJAB Cc1ccc(-n2ncc3c(SCC(=O)N4CCCc5ccccc54)ncnc32)c(C)c1 9517739 ACZVJJISEWUSMC-UHFFFAOYSA-N 429.549 4.504 0 40 IJAB COc1ccc([C@@H](CN[C@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc23)cc1 9579411 QNNUETBTSYFVHJ-NTKDMRAZSA-N 439.559 4.876 0 40 IJAB CCOc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(C3SCCS3)cc2)C(C)C)cc1 9634375 FKQLBCONMNHKRF-FQEVSTJZSA-N 445.606 4.924 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(N4CCCC4=O)c3)c2n1 9672752 DADVDPYUIFAYCV-UHFFFAOYSA-N 444.318 4.994 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cc3c(F)cccc3s2)c1C 9987937 PDLUYWDEJSHBGJ-QGZVFWFLSA-N 440.540 4.917 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)c1 10970036 JBMHIBYULWFVKJ-UHFFFAOYSA-N 448.894 4.950 0 40 IJAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(-c3cccs3)cs2)cc1OC 11693796 DTCGIZXDKVVFNT-UHFFFAOYSA-N 426.523 4.635 0 40 IJAB CCOC(=O)[C@H](C)Oc1ccc2oc(=O)c(-c3ccc(Br)cc3)c(C)c2c1 11866271 ONIAAMBJPDTGAT-ZDUSSCGKSA-N 431.282 4.861 0 40 IJAB biogenic COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(Cl)ccc3OC)c3ccccn23)cc1 12342144 FINQLXFBCPPRMM-UHFFFAOYSA-N 449.894 4.675 0 40 IJAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4cccc(Br)c4)C3=O)ccc2c1 12575714 FTHANNKVYMDOLM-QFIPXVFZSA-N 439.309 4.578 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C2CC2)nc2onc(C)c12 12784543 UYNNOUUDXMYUES-UHFFFAOYSA-N 435.402 4.705 0 40 IJAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(SC(F)F)cc1 12882429 LPAFDESHWMTOAR-UHFFFAOYSA-N 442.487 4.949 0 40 IJAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccc(OC)c2)cc1 13025889 OGOAILWEXIBLDV-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 13578961 FUGKKGZENJXXHW-QGZVFWFLSA-N 433.533 4.988 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C 13635622 ZWRNZGKZMACZFY-UHFFFAOYSA-N 442.306 4.976 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1 13717037 PKUATYIAAIWEDX-UHFFFAOYSA-N 436.577 4.878 0 40 IJAB CCOc1ccc(-n2c(CN[C@H]3CCCc4ccccc43)nc3ccccc3c2=O)cc1 16047203 SMKOYBMBPBQLKV-DEOSSOPVSA-N 425.532 4.952 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)c3csc(C)c3C)CC1)N2 19128968 BCCJIPCWQGKHMR-DLBZAZTESA-N 426.508 4.710 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2cc(C(F)F)c3c(C)noc3n2)C1 19134224 KVCIZLXTFKZJNF-HNNXBMFYSA-N 445.466 4.571 0 40 IJAB O=C(c1ccncc1)N1CCC(c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)CC1 19373335 LGMYBFFCQAYCNG-UHFFFAOYSA-N 436.519 4.697 0 40 IJAB COc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4cccc(F)c4)C[C@H]23)cc1 19557724 HZZRHAMWPQNTKU-ZONZVBGPSA-N 444.550 4.965 0 40 IJAB Cc1cc(CN2CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)cc(C)c1O 19569992 FSKZJEKNOIJYHI-NZQKXSOJSA-N 435.593 4.849 0 40 IJAB COc1ccccc1C(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(=O)N(C)C)C1 19580197 GJSPMNCWHRBLOT-MUUNZHRXSA-N 442.559 4.525 0 40 IJAB O=C(Nc1ccccc1F)c1cnc(-c2ccccc2)nc1CCNC(=O)C1CCCCC1 19697461 IJZUQTYUQDPJBM-UHFFFAOYSA-N 446.526 4.774 0 40 IJAB Cc1nc(C2CCN(C(=O)CCC3CCCC3)CC2)nc2c1CCCN2Cc1ccccn1 19705746 IGLVVUOUSRACQQ-UHFFFAOYSA-N 447.627 4.809 0 40 IJAB CCOc1ccccc1C(=O)N1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2)c(C)n1 19755886 AQFVJZGZTNQWBM-JOCHJYFZSA-N 444.535 4.803 0 40 IJAB Cc1nc([C@H]2CCCCN2Cc2cccc(F)c2)ncc1C(=O)NCc1ccc(F)cc1 19764973 RXORZGCTARXXRA-HSZRJFAPSA-N 436.506 4.720 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl 20451825 SOVAZTIKZBYITA-UHFFFAOYSA-N 428.941 4.554 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1 20457318 YEXJCNUVBMPDTC-UHFFFAOYSA-N 427.548 4.887 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)o2)c(OC)c1 21571216 YKSVDSWZHQJLBE-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)cc1C 21643854 GUXQRALWYLIBSU-FQEVSTJZSA-N 434.565 4.680 0 40 IJAB COc1ccc(CCNC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1 22504861 AHFAPVCAYFNGSA-UHFFFAOYSA-N 429.520 4.652 0 40 IJAB C[C@H](OC(=O)CCc1nc(-c2cccs2)no1)C(=O)Nc1ccccc1-c1ccccc1 24204232 QORQBCFQZPJLKH-INIZCTEOSA-N 447.516 4.968 0 40 IJAB COC(=O)c1occc1CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 24973437 JECSJTWDXJVZJK-UHFFFAOYSA-N 429.885 4.912 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1C(=O)N1CCCCCC1 26120238 ZSHKIXJVYNTARP-UHFFFAOYSA-N 440.537 4.504 0 40 IJAB CCCSc1ncc(Br)c(C(=O)Nc2nc3ccc(OC)cc3s2)n1 27794794 OAOAOXWSVMZJOP-UHFFFAOYSA-N 439.360 4.612 0 40 IJAB CC(C)[C@@H](NC(=O)CSc1nc(COc2ccc(Cl)cc2)n[nH]1)c1ccccc1 29404395 KUAYHVPQNOUPIY-HXUWFJFHSA-N 430.961 4.643 0 40 IJAB CCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4c(c3)OCCO4)nc21 36614379 LRDRYEFOPQEAPC-UHFFFAOYSA-N 437.443 4.711 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 36617058 FTRWZONZLWVVCH-INIZCTEOSA-N 430.508 4.546 0 40 IJAB Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)[nH]c(Nc2cc(Cl)cc(Cl)c2)n1 39383692 MDULVTHDYOCKQK-UHFFFAOYSA-N 445.354 4.822 0 40 IJAB CC(C)c1ccc(N(Cc2cc(F)cc(F)c2)S(=O)(=O)c2cccn3cnnc23)cc1 49404993 AWUYKPXESMVWAP-UHFFFAOYSA-N 442.491 4.526 0 40 IJAB O=C(Nc1ccc(N2CCN(C3CC3)CC2)cc1)c1cc2c(s1)-c1ccccc1OC2 58309097 VEULWSKCRBCDQW-UHFFFAOYSA-N 431.561 4.844 0 40 IJAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1 71768941 STWDOFCCWPQIRS-UHFFFAOYSA-N 439.943 4.587 0 40 IJAB Cc1ccc2c(CC(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnc(C)cn5)o4)CC3)coc2c1 100156238 FHAKJCHJAYNURN-HDICACEKSA-N 445.523 4.522 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 107915637 NSUTZRSZICLABR-WINIVTDRSA-N 437.543 4.851 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=O)COc2ccc3ccccc3c2Br)cc1 218907233 LSTKUMGRURNWPA-INIZCTEOSA-N 428.326 4.873 0 40 IJAB Cc1ccc(C)c(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 219077994 WXMLPHCXJJXVNH-HNNXBMFYSA-N 444.329 4.542 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220684007 RLLVDPDXLSVCPR-INIZCTEOSA-N 445.368 4.575 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 222500943 KAMBVGLTXZTXQO-AUSIDOKSSA-N 442.625 4.651 0 40 IJAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(Cc4ccccc4Cl)C3)n2)c1 222596745 BWFGYIJSJYMQRA-HXUWFJFHSA-N 438.959 4.569 0 40 IJAB COC(=O)c1ccc(Nc2ccc(OC)cc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223415896 NGNIUJPFEVTESX-UHFFFAOYSA-N 446.912 4.680 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 224013697 ATYJINIMPVZQND-AREMUKBSSA-N 428.576 4.704 0 40 IJAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1cccc(Cl)c1 224150801 IXZNSLDRBAAFRF-UHFFFAOYSA-N 425.868 4.586 0 40 IJAB Cc1cccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 224157309 CUOSWULUZOROHX-QGZVFWFLSA-N 445.401 4.632 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COCc1ccccc1 224751214 IXEQFWIONXOEOZ-UHFFFAOYSA-N 430.548 4.765 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 225036239 VQNTZRJQLPYPOH-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 225167663 UIZHCJOHQISZDY-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2ccccc2Cl)no1 225353369 YTRNHTZWUYRHKT-HXUWFJFHSA-N 425.916 4.743 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225586204 FYEXNZFJQGUDTO-NQIIRXRSSA-N 430.976 4.749 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(C(=O)CCc1nc2ccccc2[nH]1)C3 257210745 BVZHPNCHEZGSTE-UQBPGWFLSA-N 445.563 4.581 0 40 IJAB CC(=O)NCc1cc([C@H]2CCCN2Cc2ccccc2OCc2cccc(F)c2)ccn1 257278286 OBPFTBDZWWCVPL-RUZDIDTESA-N 433.527 4.773 0 40 IJAB COCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(C(F)(F)F)c4)OCC[C@@]31C2 257305442 SPZMNDVNESJULQ-FPIWTNIKSA-N 425.491 4.741 0 40 IJAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2cc(Cl)cc(Cl)c2)o1 408559684 BAJKINHVRITCSZ-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCCC1 408611503 XFAFHKKVOREJHG-UHFFFAOYSA-N 446.878 4.704 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 408623607 SELVLTUACYKTSE-UHFFFAOYSA-N 438.549 4.692 0 40 IJAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 409115011 JNCMLWDCTFXPOA-WQRHYEAKSA-N 430.913 4.722 0 40 IJAB O=C(Nc1nc([C@@H]2CCCN2Cc2ccccn2)cs1)c1ccc(Br)cc1 585272241 MFNONYFKHIIYBS-SFHVURJKSA-N 443.370 4.890 0 40 IJAB COC(=O)CCc1ccccc1C(=O)N[C@H](c1cccc(C(F)(F)F)c1)C(F)(F)F 1546175319 MBNWPCVYPLWYTK-QGZVFWFLSA-N 433.348 4.844 0 40 IJAB O=C(NCc1ccc(Sc2ccc(F)cc2)cc1)N[C@H]1COc2cc(F)ccc2C1 1564430673 SFTCWWGFBBULQO-LJQANCHMSA-N 426.488 4.919 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)N1CCc2ccccc21 642507 VWGXKEGJMJSWJN-UHFFFAOYSA-N 440.572 4.599 0 40 IJAB O=C(Cn1c2ccccc2n2nc(-c3ccccc3)nc12)c1ccc(Br)cc1 729062 GSPVZEBVCZRZDC-UHFFFAOYSA-N 431.293 4.996 0 40 IJAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 868912 JZUVYXBEGYOSDN-UHFFFAOYSA-N 436.533 4.893 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)cc1 915912 JKLCXJGJTWZAKE-UHFFFAOYSA-N 436.581 4.696 0 40 IJAB Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1 1105872 NQXTYNDUTNKAHW-NRFANRHFSA-N 433.895 4.645 0 40 IJAB COc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 1224262 UEILUKOACWHXTA-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c(C(=O)O)c1OC 1294370 KLFLEULUQSYIPS-YADARESESA-N 430.460 4.644 0 40 IJAB COc1ccc2cc(CN(Cc3ccc(C)cc3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1 1327538 BBLXHEPVWCSRIH-UHFFFAOYSA-N 433.552 4.890 0 40 IJAB Cc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cc(C)ccc2C)c1 1357495 CNVQGPHLARYWAB-QHCPKHFHSA-N 448.592 4.910 0 40 IJAB C[C@@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccnc2ncnn12 1389701 SPOQBUQNFHKVCK-GFCCVEGCSA-N 433.821 4.922 0 40 IJAB Cc1nn(CCC#N)c2c1P(c1ccccc1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2 3175622 BLHTZROTTGQJKU-ZNTNEXAZSA-N 439.503 4.893 0 40 IJAB C[C@@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3421259 VRXMSKADMMXGAI-CYBMUJFWSA-N 443.286 4.803 0 40 IJAB COc1cccc(Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3oc4ccccc4c32)c1 8589115 IZMKHHVAXKUOGS-UHFFFAOYSA-N 426.472 4.572 0 40 IJAB C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 8818262 PSCGFZKDBAPWLN-CLPYNLIWSA-N 445.563 4.529 0 40 IJAB O=C1CCc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2N1Cc1ccccc1 8840632 ZYPOYURNOKZUFV-UHFFFAOYSA-N 426.925 4.620 0 40 IJAB COc1cccc(NC(=O)[C@@H](C)Sc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c1 9091482 ARQCATVCODEQPI-CQSZACIVSA-N 445.972 4.834 0 40 IJAB O=C(CCSc1ccccc1Cl)OCc1cc(=O)n2c(n1)sc1ccccc12 9119262 YQWXOZQLBOEHIC-UHFFFAOYSA-N 430.938 4.788 0 40 IJAB CCOC(=O)c1c(C)n(-c2ccc(I)cc2)c2ccc(OC)cc12 9271736 BZXDHIAMABDNQW-UHFFFAOYSA-N 435.261 4.729 0 40 IJAB Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9293296 LXWOAUWGBPDMFG-FCHUYYIVSA-N 431.858 4.678 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccc(Cl)cc1)S2 9294988 WNVKRQDMYHCVTB-RTBURBONSA-N 427.961 4.590 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1Cc1ccccc1 9465239 DNLVFGLFLLNVRE-UHFFFAOYSA-N 447.516 4.907 0 40 IJAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(C(=O)C4CC4)CC3)c2c1C 9711816 WZYXMPTVXYOXER-UHFFFAOYSA-N 438.622 4.659 0 40 IJAB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)N1CCCCCC1 9847481 OWTPIZWEKFUVDX-SFHVURJKSA-N 438.572 4.880 0 40 IJAB O=C(CNC(=O)C1CCCCC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9963008 ICRIWFPRVYCHAU-UHFFFAOYSA-N 447.457 4.593 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc(Cl)ccc2Cl)CC1 10010382 IYDGGSOGVQFKPM-UHFFFAOYSA-N 426.731 4.568 0 40 IJAB COc1ccc(-c2cc(NC(=O)[C@@H]3CC(=O)N([C@H](C)c4ccccc4)C3)ccc2OC)cc1 10027859 NEYJBQCHPXWMHX-WIYYLYMNSA-N 444.531 4.919 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccc(Cl)cc2)cc1 10263700 RXRAWGBYEYWEJS-UHFFFAOYSA-N 442.972 4.701 0 40 IJAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(CC)CC)CC2=O)cc1 12062077 ONFYTOQPHTUDGC-NRFANRHFSA-N 446.595 4.768 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 12180365 CDFFFAXMKIZWQP-UHFFFAOYSA-N 440.952 4.875 0 40 IJAB CCC(=O)N1C(=O)[C@]2(SCC(=O)N2c2ccc3c(c2)oc2ccccc23)c2ccccc21 12418299 WUPLRQAVFZBSBM-RUZDIDTESA-N 442.496 4.802 0 40 IJAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)Nc3ccc(F)cc3)o2)cc1 12565727 GJACRGHHYVRNOU-QFIPXVFZSA-N 449.507 4.720 0 40 IJAB C[C@H](NC(=O)Cc1coc2ccc3ccccc3c12)[C@@H](c1ccccc1)N1CCOCC1 12781435 NFNIPJBICOBPEU-PPHZAIPVSA-N 428.532 4.707 0 40 IJAB Fc1ccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3cc2CCN2CCOCC2)cc1 12958268 GOFUPAWCAKFHKC-UHFFFAOYSA-N 436.918 4.731 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 13141037 LACQZDHSECDRJG-UHFFFAOYSA-N 432.505 4.520 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 17287965 FZRDUBLLDRKIPK-UHFFFAOYSA-N 448.548 4.513 0 40 IJAB O=C(C[C@@H]1SC(c2cc3ccccc3oc2=O)=NC1=O)Nc1cc(Cl)cc(Cl)c1 18992440 CQZIXCZVUDGKAX-INIZCTEOSA-N 447.299 4.517 0 40 IJAB O=C(Cc1cccs1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19343194 CWQAUYZNDYROJJ-FQEVSTJZSA-N 441.560 4.611 0 40 IJAB CCc1nc(-c2cncnc2[C@@H]2CCN(Cc3cn(C(C)C)c4ccc(OC)cc34)C2)no1 19693726 ACAINRFRPDBBJL-QGZVFWFLSA-N 446.555 4.623 0 40 IJAB CC(C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19860722 YIILBSGKTSFJLJ-IBGZPJMESA-N 434.989 4.644 0 40 IJAB Cc1cc(NC(=O)c2cccc(I)c2)ccc1-c1ccc(CO)o1 20137960 IZJXZMGNQJTHCE-UHFFFAOYSA-N 433.245 4.604 0 40 IJAB O=C(CSc1nccc(C(F)(F)F)n1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 22614444 LCKFAVKINYOBCD-GFCCVEGCSA-N 438.456 4.620 0 40 IJAB Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4oc3=O)sc2c1 23144826 FNJXSQZWURWITI-UHFFFAOYSA-N 444.516 4.563 0 40 IJAB O[C@@H](COC(c1ccccc1)c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1 23873134 VRJIARCVQYLUSK-RUZDIDTESA-N 436.983 4.629 0 40 IJAB CC1(C)CC(=O)C2(Cc3ccc(Cl)cc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)C1 25183454 AJVZIVMLCWYTSE-JOCHJYFZSA-N 436.983 4.532 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)no2)cc1 27662607 BXABKFWCWZRXID-UHFFFAOYSA-N 447.516 4.976 0 40 IJAB CCOc1ccc(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)cc1OC 28293818 BGEYQEHFSSIOIN-UHFFFAOYSA-N 434.315 4.627 0 40 IJAB O=C(CCSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccccc1-c1ccccc1 32871269 MTNJDDAGPVZBMJ-KRWDZBQOSA-N 440.594 4.917 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)[C@H]1CC(=O)N(c2ccccc2[C@H](C)CC)C1 32960950 XWASFGNBWZOBTF-CTNGQTDRSA-N 449.595 4.739 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccccc4n3)cc2)cc1Cl 33067773 JZOURVAFOWDWHF-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB CCOc1ccccc1N1CCN(c2nccn3nc(-c4ccc(C)cc4C)cc23)CC1 67285122 LQZCUFDKEACRRN-UHFFFAOYSA-N 427.552 4.738 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)Cc2cccc(C)c2)CC1 72345096 PBKUADMIRWWHAA-UHFFFAOYSA-N 440.587 4.802 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@@H]2c2cccc(Nc3nc(C)cc(C)n3)n2)cc1 72375252 CJQJMSURJOXRFB-JOCHJYFZSA-N 431.540 4.537 0 40 IJAB C[C@H]1CN(Cc2ccccc2)c2ccccc2N(C(=O)c2cn(Cc3ccccc3)nn2)C1 84715221 AALGJQUCTWRVDI-NRFANRHFSA-N 437.547 4.630 0 40 IJAB CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1 84758357 NGKFLYGSJDSBQC-QUCCMNQESA-N 431.554 4.772 0 40 IJAB in-man COC(=O)c1nc(NC(=O)[C@@H](C)c2ccc(C[C@H]3CCCC3=O)cc2)sc1CC(C)C 95472616 YQFWMYDVEBTQBX-MAUKXSAKSA-N 442.581 4.782 0 40 IJAB CC1=C(CC(=O)Nc2cnn(C)c2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 95480661 YMFRMDBTSNRJFK-DPMSRWDOSA-N 435.524 4.653 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cnc(Cl)c(Br)c2)c(Cl)c1Cl 95944086 KNMPYUMUSJHJEM-UHFFFAOYSA-N 446.537 4.614 0 40 IJAB CC(C)NC(=O)c1ccc(Cl)c(NC(=O)[C@@]2(C)CCCCN2C(=O)c2ccccc2)c1 96006702 CIMAMRJWKSIHGU-XMMPIXPASA-N 441.959 4.502 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)c3ccccc3)c2)cc1 224069243 FPXWATHTFDPHTN-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224144000 SUYBCVZEDVAVGJ-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 224846411 AYOOVRYIQQRWKE-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224959826 PNSKAFZREXEJJY-SANMLTNESA-N 446.566 4.923 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC(C)(C)CC(C)(C)C)cc1OC 225110609 XTZKTVYGVJUAJK-JXAWBTAJSA-N 444.597 4.867 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225244137 CAVDAKDHERXECV-MOPGFXCFSA-N 442.575 4.834 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225553812 WTWKPWWSTLYHCD-GOSISDBHSA-N 445.003 4.958 0 40 IJAB CCOc1ccc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1OCC 225585363 BCECLKVPMPKMJT-UHFFFAOYSA-N 448.966 4.805 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225586174 FYEXNZFJQGUDTO-GHTZIAJQSA-N 430.976 4.749 0 40 IJAB COCC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1Cl)C[C@@H]2c1ccccc1 257201253 AGWXKOKYZXWTCX-OAQYLSRUSA-N 447.406 4.848 0 40 IJAB CN(CC(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccc1F 257217065 CXGJTOLIROBNLG-JOCHJYFZSA-N 441.934 4.853 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257275504 NPRCSOXJORHQIQ-QFIPXVFZSA-N 434.927 4.941 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)[C@@H]2CC=CCC2)CC1 257297241 RGMGSISOZAXZFM-XMMPIXPASA-N 430.592 4.997 0 40 IJAB CCc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)C2)cc1 409102226 VKEJQWIFQCOGRO-SFHVURJKSA-N 441.247 4.513 0 40 IJAB CC(=O)N1C[C@@H]2[C@@H](CCC[C@H]2NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1 558319510 LUWDIQXDRQUALR-MTNREXPMSA-N 430.470 4.749 0 40 IJAB CC(=O)N1C[C@@H]2CCC[C@H](NC(=O)Cc3c(C)nc4ccccc4c3-c3ccccc3)[C@H]2C1 574118966 VCAANWHXSNROQH-CVJWPJSTSA-N 441.575 4.516 0 40 IJAB Cc1cccc(CN2CCC(Cc3ccccc3-c3cccnc3)(C(=O)N(C)C)CC2)c1 585166192 SXKQAJAEJJJANJ-UHFFFAOYSA-N 427.592 4.970 0 40 IJAB CC(C)CN1C(=O)C2(CCN(C3CCN(C(C)C)CC3)CC2)C[C@@H]1Cc1ccc(F)cc1 1615155811 RYZFQHNVAUIQIL-VWLOTQADSA-N 443.651 4.580 0 40 IJAB O[C@H]1CCN(Cc2cccc3ccccc23)CCCCCc2cc(F)ccc2OC[C@H]1O 1615158795 FMUXEAITKKIVMM-IZZNHLLZSA-N 437.555 4.698 0 40 IJAB COC(=O)c1c(NC(=O)COc2ccc(Br)cc2C)sc2c1CCCC2 674996 QKOKQZOACPPGON-UHFFFAOYSA-N 438.343 4.502 0 40 IJAB C[C@@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1)c1ccccc1 890843 JBXMLNNDOZBOCC-MRXNPFEDSA-N 449.576 4.637 0 40 IJAB CCc1ccccc1NC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 894914 VELPZCXXODPEER-NRFANRHFSA-N 435.593 4.777 0 40 IJAB Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(Br)cc3F)ccc12 2151615 OMJOZQZFXJLVHF-UHFFFAOYSA-N 435.245 4.518 0 40 IJAB biogenic CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 2395742 JGXDXVOOAMEUID-QGZVFWFLSA-N 429.513 4.579 0 40 IJAB Cc1sc2nc(SCC(=O)N3CCCCCC3)n(-c3ccccc3)c(=O)c2c1C 2628122 IJLLHUNEYHXRLQ-UHFFFAOYSA-N 427.595 4.559 0 40 IJAB Cc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2ccccc2)cc1C 3303747 BRNUSGGLEFBVMP-UHFFFAOYSA-N 445.573 4.913 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCc1ccc(Cl)cc1 3491010 GRHDCIOCKMXTJG-UHFFFAOYSA-N 449.963 4.507 0 40 IJAB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCc3cc(=O)n4ccsc4n3)c2C1 3542786 LGLCVVHNDDRCSE-OAHLLOKOSA-N 447.560 4.812 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCc1cccs1 3580283 QWIVNZHERVIJKS-UHFFFAOYSA-N 441.965 4.509 0 40 IJAB CCCOC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C)C2 6156137 QBWZGJRQQICDTF-LBPRGKRZSA-N 427.975 4.894 0 40 IJAB Cc1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 8810342 SABMTDCZCPONAO-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1 8871462 SBXOWPLRHRYHQM-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 9119049 HONDKRGLFOFFST-UHFFFAOYSA-N 442.556 4.538 0 40 IJAB Cc1ccc2c(c1)c1c(c(=O)n(-c3cccc(Cl)c3)c(=O)n1Cc1ccccc1C)n2C 9153601 FPQSJLXKVFLIFI-UHFFFAOYSA-N 443.934 4.963 0 40 IJAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1c2ccccc2C[C@H]1C 9320677 UEKRRFZNYAHPEY-OAHLLOKOSA-N 427.547 4.650 0 40 IJAB O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1 9327341 HSJRGLIOSIPPCL-UHFFFAOYSA-N 428.513 4.504 0 40 IJAB COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)S(=O)(=O)c1ccc(C)cc1 9431041 ROLQRELERKKPAX-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB Cc1ccc(-c2cc(-c3nnc(SCc4c(Cl)cccc4Cl)n3N)[nH]n2)cc1 9488518 ARTNYTRBDZXAMQ-UHFFFAOYSA-N 431.352 4.957 0 40 IJAB COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)s2)c1 9615890 YHZKUIGGTLXOSF-IFXJQAMLSA-N 440.594 4.965 0 40 IJAB CCCOc1ccc(-c2csc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)n2)cc1 9616069 CIWUOIWQAFUJGY-UHFFFAOYSA-N 444.578 4.574 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCO4)n2Cc2ccco2)c1 9633895 LNZVABLXVUVVJN-UHFFFAOYSA-N 433.489 4.599 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1C 9691898 TWHHMUVCWJMFSQ-UHFFFAOYSA-N 439.581 4.551 0 40 IJAB O=c1[nH]c(Cn2cc(C(F)(F)F)cc(Cl)c2=O)nc2scc(-c3ccccc3)c12 9981881 CTVRYUBAYIUBRQ-UHFFFAOYSA-N 437.830 4.534 0 40 IJAB Cc1cc(C)cc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 10111966 CWKHFRYAXFJXOI-RBUKOAKNSA-N 430.614 4.633 0 40 IJAB COc1ccc(Cl)cc1CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S 10279957 XDALGXQUEICGHL-UHFFFAOYSA-N 437.352 4.582 0 40 IJAB Cc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3ccc(C)s3)CC2)on1 12156574 ZTOBNLSJWVGBPF-UHFFFAOYSA-N 425.558 4.650 0 40 IJAB Cc1cc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n(-c2nc(-c3ccccc3)cs2)n1 12441730 SMNKOMJYVSKOQZ-CSKARUKUSA-N 430.489 4.685 0 40 IJAB CC(=O)c1ccc(-c2ccc(C(=O)NC[C@@H](c3c(F)cccc3Cl)N(C)C)o2)cc1 12676838 SROSJTCIOCMSKE-IBGZPJMESA-N 428.891 4.974 0 40 IJAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 12802546 IRTOCSBJMUOGCI-GOSISDBHSA-N 429.564 4.900 0 40 IJAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1csc(-c2ccc(F)cc2)n1 12983747 CQQHGULEWUOAQN-UHFFFAOYSA-N 437.418 4.679 0 40 IJAB Cc1ccccc1N1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1 13056947 CIJOXHWWKGTVCS-UHFFFAOYSA-N 447.966 4.640 0 40 IJAB CCCOc1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1OCCC 14892677 IZWQVVUCXIWKSN-UHFFFAOYSA-N 432.904 4.854 0 40 IJAB O=C(OC[C@H]1CC1(Cl)Cl)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 15354703 TTWWFGDBKCAKTB-OAHLLOKOSA-N 440.282 4.991 0 40 IJAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@H](C)C3)sc3c2CCC3)cc1 15946031 IRBKKNKWSQXHHA-INIZCTEOSA-N 441.597 4.558 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)cc(C(=O)O)c2c1 18243985 BYZMWBPAPOOQPR-DJKXOVBDSA-N 428.488 4.834 0 40 IJAB Cc1ccnn1[C@@H](C)C(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19238255 CVSBLEVHIOEDJY-GJZGRUSLSA-N 449.502 4.696 0 40 IJAB Cn1cc(Cl)c([C@H]2CCCCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)n1 19290032 JCKPCMDNQHCOHM-MRXNPFEDSA-N 448.905 4.689 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19373202 ZQGOTYNXCCPQQR-YADHBBJMSA-N 429.524 4.515 0 40 IJAB CCc1nccn1C[C@@H](C)C(=O)Nc1ccc(Oc2cc(C)nc(C3CCNCC3)c2)cc1 19523593 WGAFELKVPCGLAT-GOSISDBHSA-N 447.583 4.683 0 40 IJAB COC(=O)C[C@H](N[C@@H]1c2ccccc2C(=O)N1[C@@H](C)c1ccccc1)c1cccc(F)c1 19808931 NXBINCCJBLFLIN-XPEQFSOGSA-N 432.495 4.935 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)cc4)cc3n2)cc1 20610234 LCRFMNKYDTTXOH-UHFFFAOYSA-N 437.297 4.834 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1oc2ccc(F)cc2c1C 20675166 NQFRULVPPMSNCN-UHFFFAOYSA-N 442.487 4.767 0 40 IJAB CC[C@H](C)N(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256554 WANBKSGBIVOWTN-HNNXBMFYSA-N 449.960 4.696 0 40 IJAB Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 22899462 YXYCZRSGFFZYJS-UHFFFAOYSA-N 440.546 4.757 0 40 IJAB C[C@@H](Sc1ccccc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23039023 POOOJISTNNXEMI-CYBMUJFWSA-N 429.895 4.583 0 40 IJAB O[C@H](COc1cccc(Oc2ccccc2)c1)CN1CCN(c2ccc(Cl)cc2)CC1 23109846 LSJSTZRULOBPQL-QFIPXVFZSA-N 438.955 4.694 0 40 IJAB O=C(O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3Br)c2)cc1 27260903 BFPQHNQPZXVMID-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)[C@H]1CCc2ccccc21 30979717 HJPZMGZLXIMKTA-FQEVSTJZSA-N 441.453 4.837 0 40 IJAB COc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OCC(C)C 32095716 FRBLSJWHFDEGLX-HNNXBMFYSA-N 441.919 4.791 0 40 IJAB CSc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)cc1 32774181 GIWZGHNSCPIJFT-OAQYLSRUSA-N 428.579 4.503 0 40 IJAB CCN(CC)CCn1c(NC(=O)c2cc(Br)ccc2F)nc2ccccc21 32988932 WZPQFFZXPLVNLA-UHFFFAOYSA-N 433.325 4.532 0 40 IJAB CCn1nc(C)c2c(C(=O)N[C@H](Cn3cccn3)C(C)(C)C)cc(-c3ccc(C)cc3)nc21 36616746 UVYQBJCZEPPGLG-JOCHJYFZSA-N 444.583 4.776 0 40 IJAB O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)[C@@H]1CC(=O)N(C2CCCCC2)C1 46018681 CFZFPIXMEZWFDW-LJQANCHMSA-N 430.508 4.523 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc(-n3nccc3C)c2)cc1 58004526 RGZHTFPFMHWXLG-UHFFFAOYSA-N 446.532 4.542 0 40 IJAB Cc1cc(Cl)ccc1OCCCC(=O)N[C@@H](c1nc(-c2cccnc2)no1)C(C)C 58246797 UUSGEXDKLGCVCT-HXUWFJFHSA-N 428.920 4.766 0 40 IJAB CCOC(=O)c1cc2cc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)ccc2s1 58440727 UZRSIUWRJSZRIS-IBGZPJMESA-N 439.537 4.686 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(N(C)C(=O)COc3cccc(C)c3)c(F)c2)c1 72300841 RDVXCUCGLBCMDD-UHFFFAOYSA-N 436.483 4.502 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(Cc2cnn(C)c2)CC1 72345120 NKDDGFKIOGBMHG-UHFFFAOYSA-N 448.586 4.576 0 40 IJAB CCOC(=O)C[C@@H](O)C[C@H](O)/C=C\c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 85475857 MAUQAXOHCVNUMX-AGRJFBDXSA-N 449.522 4.997 0 40 IJAB CCN(CC)C(=O)C[C@@H]1CC2(CCN(Cc3ccc(OC)cc3)CC2)Oc2ccccc21 96053474 ONQRUUSOMSDKBC-JOCHJYFZSA-N 436.596 4.855 0 40 IJAB CCN1c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C(=O)N2CCCC[C@@H]21 97161341 XFVJOUFDUOJIME-LJQANCHMSA-N 433.430 4.630 0 40 IJAB CCN1c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C(=O)N2CCCC[C@H]21 97161342 XFVJOUFDUOJIME-IBGZPJMESA-N 433.430 4.630 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)cc1Cl 98072927 RLXSGBRXYOEFLJ-UHFFFAOYSA-N 444.656 4.931 0 40 IJAB CCOC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 113895086 LRJYFRXZCNFJBP-UHFFFAOYSA-N 430.353 4.875 0 40 IJAB CC[C@H](NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O)c1ccc(C)cc1 219183891 JOHRGHAGEAHVKE-QFIPXVFZSA-N 446.572 4.802 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 222587647 ZSEWOGVBNLDIKK-JOCHJYFZSA-N 430.976 4.831 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 223138401 SASUMMYAGMDAIJ-OALUTQOASA-N 428.548 4.660 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1S(=O)(=O)Nc1ccccc1 223181692 WYBBZIUUWIGMMY-GOSISDBHSA-N 434.561 4.776 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223545749 KCWVHWFEGXEVBU-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223830980 MAOHXGGFXRMIQJ-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CCc1cccc(C)c1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(OC)cc2)c1 224282606 CWCYXZSNMGXVQA-UHFFFAOYSA-N 438.549 4.643 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1 224560868 IHGANOFFVRGKOH-ZEQRLZLVSA-N 441.560 4.512 0 40 IJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 224577041 JNGYNNIELNPNSX-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O 224864710 USSRJCZJEYUAIN-MRXNPFEDSA-N 436.540 4.584 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)ccc1Br 225156405 HQEXOSACOAYPCE-UHFFFAOYSA-N 435.343 4.732 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225579204 UZRCCCCGKMNGKW-UHFFFAOYSA-N 443.950 4.566 0 40 IJAB NC(=O)CCc1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226342215 QVCAUSSNFPXIPO-UHFFFAOYSA-N 447.554 4.862 0 40 IJAB COc1cc(OC)c(Nc2ncncc2-c2nc(-c3ccccc3F)no2)cc1Cl 252485342 GRTHEIYVLQDDCJ-UHFFFAOYSA-N 427.823 4.747 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257274888 NNBHJJAZDYAIJA-HXUWFJFHSA-N 430.426 4.815 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2C)cc1C 408546181 CPVBADISSDPKOU-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)Nc1cccc(C)c1C 408546567 FJFVGHYXKSLMHF-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB O=C(Nc1ccc2sc(C(=O)N3CCOCC3)cc2c1)c1cccc(C(F)(F)F)c1 408713036 HMAYSAVUYNUTRH-UHFFFAOYSA-N 434.439 4.645 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccccc3)cc2)c1 408923375 CFZRFSLKRNOMSE-KRWDZBQOSA-N 426.563 4.915 0 40 IJAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1 409233736 HPMRTCAJTABWTA-QNGOZBTKSA-N 448.500 4.599 0 40 IJAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(C)c3ccccc3)[C@H]2C1=O 409372872 RTVJULUERCLJEB-LDTXMFMOSA-N 427.500 4.683 0 40 IJAB C[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(F)c2)c1 1666148247 VXQGKRLQPLFCNI-MHECFPHRSA-N 446.526 4.720 0 40 IJAB COc1ccc(CN2C[C@H]3C[C@H](Oc4ccccc4F)[C@@H](n4ccnc4C)C[C@H]3C2)cc1 2332242602 CKISVFYBUIDHKO-IMBWNBOCSA-N 435.543 4.870 0 40 IJAB O=C(CN(C(=O)c1nsc(Cl)c1Cl)c1cccc(F)c1)NC1CCCCC1 1372016 CXZKHNRSKNIKJH-UHFFFAOYSA-N 430.332 4.685 0 40 IJAB CCC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2102681 PVZFLEMAYCYKHT-NRFANRHFSA-N 447.487 4.817 0 40 IJAB biogenic CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 2427930 IEHNTENWONFARM-UHFFFAOYSA-N 432.505 4.685 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1 3216599 UUWDJRYDQLWHNO-UHFFFAOYSA-N 439.309 4.672 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)NCc2ccc(Cl)cc2)s1 3274311 WNXMHTYZSQDAIR-UHFFFAOYSA-N 434.974 4.742 0 40 IJAB CCCc1nc2sc3c(NCCN(CC)CC)ncnc3c2c2c1COC(C)(C)C2 4911034 LLUWERNPAXWCKJ-UHFFFAOYSA-N 427.618 4.797 0 40 IJAB O=S(=O)(Nc1cc(O)nc(SCc2c(Cl)cccc2Cl)n1)c1ccccc1 6121949 FBUQOHSYTGRQIC-UHFFFAOYSA-N 442.349 4.582 0 40 IJAB COc1ccc2nc(SCC(=O)N3N=C(c4ccc(C)o4)C[C@@H]3c3ccco3)[nH]c2c1 9222904 BBZBOUWYXUHEEY-GOSISDBHSA-N 436.493 4.536 0 40 IJAB COc1ccc(-c2cc(NC(=O)CCc3c(C)nc4cc(C)nn4c3C)ccc2OC)cc1 9446147 JWWJUNXKVYOMNJ-UHFFFAOYSA-N 444.535 4.910 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)NCc1cccs1 9631737 XBRDEJWYZFRYDW-UHFFFAOYSA-N 438.553 4.603 0 40 IJAB CCOc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCC(=O)N1CCCCC1 9779414 QGQGTTMPIVUAJI-XDHOZWIPSA-N 440.927 4.623 0 40 IJAB COc1ccccc1N(Cc1ncc(-c2ccccc2)o1)S(=O)(=O)c1cccs1 10032279 KJRNIIVVNOHAAQ-UHFFFAOYSA-N 426.519 4.807 0 40 IJAB Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)cc1 10337035 UZCVFKYSSPHPOG-FCHUYYIVSA-N 428.883 4.590 0 40 IJAB CCOc1ccc(CC(=O)N2CCN=C2SCc2ccc(Br)cc2)cc1 11757693 QKUOBAJOJOUTIU-UHFFFAOYSA-N 433.371 4.522 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCc4sccc4[C@H]3C)c2)c1 12561140 KABODHAYFHHEEQ-MRXNPFEDSA-N 426.563 4.617 0 40 IJAB Cc1ccc(C(=O)N2CC[C@H](C)Sc3ccccc32)cc1S(=O)(=O)N1CCCCC1 12761031 HVRKNGANUPVPSD-SFHVURJKSA-N 444.622 4.701 0 40 IJAB COc1ccccc1CNC(=O)[C@@H](C)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 12772202 CMSQLGHDDDWAAZ-OAHLLOKOSA-N 444.000 4.843 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCSc3ccccc32)c1 12781480 CZASRZQJWUAWHM-UHFFFAOYSA-N 439.002 4.513 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3ccc(OC)c(OC)c3)n2)cc1 12805486 HWBSTWWYEKHFFY-UHFFFAOYSA-N 432.567 4.525 0 40 IJAB CC(C)C(=O)N1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 12871548 XQVGKMHNYYRRCX-UHFFFAOYSA-N 443.576 4.725 0 40 IJAB COc1cc(C(=O)OCc2cc(C)ccc2C)ccc1OCC(=O)Nc1ccc(F)cc1 13075103 KBSQXSJWFSBAHY-UHFFFAOYSA-N 437.467 4.826 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C)c(C)n1Cc1ccco1 13112337 AONJLDWQSXABDL-UHFFFAOYSA-N 426.567 4.502 0 40 IJAB O=S(=O)(NC[C@@H](NCc1ccccc1Cl)c1ccccc1)c1ccc(Cl)s1 13149384 AWXOQVDCLGUAAK-QGZVFWFLSA-N 441.405 4.864 0 40 IJAB O=C(NCCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2nccnc2c1 13512729 XHYBFJGPPABBQN-UHFFFAOYSA-N 426.501 4.579 0 40 IJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 14024265 AKHQWHHSGDYJRA-QFIPXVFZSA-N 438.549 4.900 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15591030 POHKSNYITJCENQ-UHFFFAOYSA-N 446.931 4.672 0 40 IJAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCOC)cc1 16750170 BKBWFBNQCNJYMI-QHCPKHFHSA-N 435.520 4.944 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3cccc4ccccc34)o2)c(OC)c1 19423736 HMCLIVSCOOARSW-OAHLLOKOSA-N 449.532 4.877 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)COc4ccccn4)C3)noc2n1 19452034 ZVLVADLLTPYPOC-AWEZNQCLSA-N 448.445 4.545 0 40 IJAB S=C(Nc1ccc(Cl)cc1)NN1CCN(C2c3ccccc3-c3ccccc32)CC1 19682522 DNTFQRIDTCRRDQ-UHFFFAOYSA-N 434.996 4.929 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)c1 20110548 HOWCSSGKPQKKSM-HXUWFJFHSA-N 428.598 4.668 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1Br 20142384 HVCZGAVSSRKRKK-UHFFFAOYSA-N 446.297 4.861 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N[C@@H]2CCCC[C@H]2C)c2ccccc23)c1 20355987 OQLKKCQTPNUZHC-VQIMIIECSA-N 449.580 4.718 0 40 IJAB CC[C@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 20448220 HDFNOQDRGBFXBM-HNNXBMFYSA-N 446.594 4.572 0 40 IJAB C[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22428490 BLJXYLCWAWQJLI-INIZCTEOSA-N 446.931 4.552 0 40 IJAB O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 26416879 VKCKOLUTBBOKAC-UHFFFAOYSA-N 433.552 4.848 0 40 IJAB Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)n(C2CC2)c1C 32830978 HYHGQDYYYCPCSA-QGZVFWFLSA-N 426.567 4.959 0 40 IJAB CC(=O)N[C@H](CC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccs1 32879143 XNAGFGIJHNSGIW-NFBKMPQASA-N 431.561 4.745 0 40 IJAB O=C(NCc1ccc(F)c(Cl)c1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290514 IXHMQPWOGFIVQB-HNNXBMFYSA-N 438.890 4.701 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(C)s4)c3)o2)cc1 39741414 KBXPDYIHYBCEOS-UHFFFAOYSA-N 434.477 4.620 0 40 IJAB COc1ccc(-c2noc(C3CCN(CC(=O)Nc4cc(Cl)ccc4C)CC3)n2)cc1 49403491 RCPBSCHOVMGXPB-UHFFFAOYSA-N 440.931 4.525 0 40 IJAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)C)c3)c2=O)cc1C 57491267 LVIVAJSJXKTZQM-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB O=C(Nc1ccccc1Br)Nc1c(N2CCCC2)c2ccccc2oc1=O 57630879 YQRUHLKVNLKAAY-UHFFFAOYSA-N 428.286 4.800 0 40 IJAB CC(C)C(=O)[C@@]1(C(=O)Nc2ccccc2)O[C@@]1(C(=O)c1ccc(F)cc1)c1ccccc1 65734421 AAEQXEDPVFIFDK-FTJBHMTQSA-N 431.463 4.537 0 40 IJAB in-vitro CC(C)c1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc2n1 70040652 QXXKLFXTXLLXGF-UHFFFAOYSA-N 445.607 4.859 0 40 IJAB COc1ccccc1-c1ccc(CN2CCC[C@@H]([C@H](NC(C)=O)c3nccs3)C2)cc1 72337764 QLGIEBAFAJBLPT-QPPBQGQZSA-N 435.593 4.908 0 40 IJAB CC(C)(C)C(=O)N1CCC(c2nnc([C@H]3CCCCN3C(=O)CCC3CCCC3)o2)CC1 72344868 SRSGZZYJIDKINX-HXUWFJFHSA-N 444.620 4.846 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)COc3c(C)cccc3C)n2)s1 72375573 JEKHZINVGPMGTB-SFHVURJKSA-N 437.569 4.598 0 40 IJAB O=C(C[C@H]1CCCN1c1cc(C(F)(F)F)nc(-c2cccnc2)n1)c1ccc(F)cc1 95467628 KYZPWQQTWNBUIL-QGZVFWFLSA-N 430.405 4.938 0 40 IJAB Cc1ncc(Cn2cnc(Cl)c2Cl)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95478825 SJNLGFHVXZKNFR-UHFFFAOYSA-N 444.274 4.690 0 40 IJAB COc1ccc(C(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)cc1 107934722 FKRVCGVTUZJJBN-UHFFFAOYSA-N 433.533 4.839 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O 205738177 IGEAPZNHEWHBIA-WOJGMQOQSA-N 431.897 4.518 0 40 IJAB CCc1ccc(N(CC(=O)N[C@@H](CC)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 216302957 NQFRBYBFSVIOBU-DEOSSOPVSA-N 436.577 4.712 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 220364857 VNLBCEULKAECTM-NSHDSACASA-N 435.760 4.748 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 222946020 AATXSCQEDFNTMI-OAQYLSRUSA-N 435.395 4.910 0 40 IJAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223355283 YXLPNMMRZDFQIA-DNQXCXABSA-N 443.576 4.704 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223548583 NMJHUJCXRTZXFS-NRFANRHFSA-N 438.612 4.739 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 223808837 HJFPLOYHQFLYIC-NRFANRHFSA-N 434.939 4.582 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 224053564 UDEOXBNCTXDTMP-HNNXBMFYSA-N 436.980 4.903 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 224110680 GFFCBLAZRZAJHJ-SANMLTNESA-N 444.575 4.540 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)c2)cc1 224149040 AMGCDIMTGWOOKK-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 224267440 JYZGEPVLTSXJBF-INIZCTEOSA-N 437.367 4.562 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 224662451 PRPHAXVHYGXHQN-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 224694556 BQBMWYLWFRUPNF-IBGZPJMESA-N 430.976 4.588 0 40 IJAB COc1cc2c(cc1S(=O)(=O)Nc1nnc(-c3ccc(Cl)cc3)s1)CCCC2 224872859 MQNWKQWTODEIJY-UHFFFAOYSA-N 435.958 4.547 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 225750476 XCXJJJIVXZWNBG-WMZHIEFXSA-N 442.625 4.818 0 40 IJAB CCOc1ccc(CC(=O)NC[C@H]2CC[C@H](c3ncncc3-c3ccncc3)CC2)cc1 257305258 SPDPEYPJZDCBSY-AQYVVDRMSA-N 430.552 4.570 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 409001846 LCKIRZQDSOAUIG-OUOWLKGYSA-N 433.552 4.700 0 40 IJAB COc1cc(C(=S)N2CCCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409249271 SWOSLIZGWBEAMB-UHFFFAOYSA-N 432.973 4.836 0 40 IJAB COc1ccc([C@@H]2CCN(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)C2)cc1 506650956 GNNBNKNYUXVGKK-HSZRJFAPSA-N 443.547 4.689 0 40 IJAB O=C(Nc1cnn(Cc2cc(F)ccc2Cl)c1)[C@@H]1CCN(c2ccccc2Cl)C1 1276811556 FXDCMHFJPAZMGQ-CQSZACIVSA-N 433.314 4.842 0 40 IJAB Cn1cnc(-c2cccc(NC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)c2)n1 1296311835 GHEYVFBXWSAIPR-UHFFFAOYSA-N 438.413 4.892 0 40 IJAB C[C@@H](C(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1cccc(Oc2ccccc2)c1 1889109338 PCCHQRLNCOCMOB-IRLDBZIGSA-N 428.532 4.747 0 40 IJAB Cc1nc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)c(C(F)(F)F)o1 2037988527 RDIJGSGCFOFMTE-CJNGLKHVSA-N 425.426 4.661 0 40 IJAB N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1 858801 GXFUZNHIKQMEJC-UHFFFAOYSA-N 431.367 4.598 0 40 IJAB O=C(Nc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 880297 QTGBUOAWIVPLRJ-UHFFFAOYSA-N 433.508 4.666 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 924159 LGGLKEOKODDIEW-FDDCHVKYSA-N 449.620 4.707 0 40 IJAB CCOc1cc(NC(=O)c2ccccc2C(=O)O)c(OCC)cc1NC(=O)c1ccccc1 1223655 NCOOAMVWOOHLLZ-UHFFFAOYSA-N 448.475 4.687 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC3CCCCC3)cc2c1 1223828 PPFFLJFXGRGQAI-UHFFFAOYSA-N 439.581 4.729 0 40 IJAB Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccc(F)c3)C2=O)cc1 1443894 NHGNIHZRRUZUCQ-QFIPXVFZSA-N 449.457 4.639 0 40 IJAB O=C1C(Cl)=C(Nc2cccc(Br)c2)C(=O)N1Cc1ccc(Cl)cc1 1786221 NTSDDORHKPKYEE-UHFFFAOYSA-N 426.097 4.534 0 40 IJAB Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2098873 ZGHHRATWMKESAF-UHFFFAOYSA-N 447.487 4.818 0 40 IJAB biogenic CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc12 2497232 VJJGIVJILQDFQK-UHFFFAOYSA-N 439.489 4.881 0 40 IJAB Cc1cc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c2ccccc2n1 2639954 YCQVRUMECPRBRW-UHFFFAOYSA-N 442.519 4.822 0 40 IJAB Cc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3313307 WLTPBWPPRRRTAA-UHFFFAOYSA-N 429.398 4.948 0 40 IJAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)o1 3516870 MRAOUSYCZDRLSB-UHFFFAOYSA-N 426.881 4.711 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccccc2)cc1 6157269 KELGXGWPNRBSCE-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccccc1 8750163 RUTWYOKQRNCTMF-UHFFFAOYSA-N 435.936 4.829 0 40 IJAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)Nc2ccc(F)cc2)nn1 8875961 NFYUDSRMWGFGTD-UHFFFAOYSA-N 437.525 4.840 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 8900511 JWBJNJSTDGWOGK-KGLIPLIRSA-N 425.579 4.993 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 8915393 YOEFSLPNSJHXFF-QFIPXVFZSA-N 449.434 4.678 0 40 IJAB Cc1nc2c(=O)n(CC(=O)Nc3cccc(Cl)c3)nc(-c3ccc(Cl)cc3)c2s1 8955319 ASVBZNGMLDVKCW-UHFFFAOYSA-N 445.331 4.774 0 40 IJAB COc1ccc(-c2nn(Cc3cccc(Cl)c3)c(=O)c3nc(C)sc23)cc1OC 8955746 GZGNXYSGKBXGDS-UHFFFAOYSA-N 427.913 4.547 0 40 IJAB Cc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(Cc3cccc(Cl)c3)c2=O)c1 9153580 ZJNIUIIVFLOWPQ-UHFFFAOYSA-N 443.934 4.963 0 40 IJAB C[C@@H](NC(=O)COc1cccc(C(=O)NCc2ccccc2)c1)c1cc2ccccc2o1 9387948 DJYCTQHENZUXSJ-GOSISDBHSA-N 428.488 4.619 0 40 IJAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)NC3CCCCC3)c3ccccc32)cc1 9391863 RPHNFKYEEUCYMR-UHFFFAOYSA-N 449.620 4.921 0 40 IJAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Cl)c(Cl)c1 9409055 PPTVLHFOOINDAT-HXUWFJFHSA-N 432.307 4.671 0 40 IJAB CCOc1ccc(OCCNCc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1 9466627 REARCDQLMPVHIK-UHFFFAOYSA-N 428.536 4.561 0 40 IJAB O=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccc(Cl)c(Cl)c1 9599779 HUGNIRIWTPJSJQ-UHFFFAOYSA-N 436.349 4.890 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnnn2Cc2cccs2)c2ccccc2)c1 9712234 SVYAZWXSNQXGRU-HXUWFJFHSA-N 435.578 4.872 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCc2ccccc2C1 9795558 QHHGJYCDYIWXSW-UHFFFAOYSA-N 446.601 4.597 0 40 IJAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(Cl)cc(Cl)c1 10010121 ZFHHEOOHVRNYPU-UHFFFAOYSA-N 445.393 4.509 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3OC)c3ccccc3n2)cc1 11398029 LITGJIPNUCIBGB-UHFFFAOYSA-N 442.471 4.715 0 40 IJAB COc1ccc2nc(NC(=O)c3c(C)nn(Cc4ccc(F)cc4)c3Cl)sc2c1 11807014 TWDSLOLXVIPPDB-UHFFFAOYSA-N 430.892 4.903 0 40 IJAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(N4CCCC4)cc3)c2c1 12082491 WXDNPTMLPZCVBE-UHFFFAOYSA-N 433.508 4.932 0 40 IJAB Cc1nn2c3ccccc3n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2nc1=O 12371994 QKDITUBNLCLOTO-UHFFFAOYSA-N 446.551 4.536 0 40 IJAB COc1ccc(-c2nc(CSc3nnnn3-c3cccc(C)c3C)cs2)cc1OC 12805491 FWYNIBQBXZYYPU-UHFFFAOYSA-N 439.566 4.712 0 40 IJAB O=C(c1cccc(I)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 12974974 DCJQWVPQNYDXJL-AWEZNQCLSA-N 448.329 4.921 0 40 IJAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1ccc(Br)s1 13120804 GKFARSFZERRLQB-UHFFFAOYSA-N 449.326 4.971 0 40 IJAB COc1cc([C@H]2S[C@@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1F 13995176 NLVHQWOOUXVVJV-RNODOKPDSA-N 427.501 4.608 0 40 IJAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14121515 IVPFMZRCVPMHHL-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB COc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(OC)c1OC 15108701 MDXGFWLLBZDQIB-UHFFFAOYSA-N 449.326 4.851 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)c1ncc(C(F)(F)F)cc1Cl 15171563 OROACBLUELYVJO-UHFFFAOYSA-N 436.659 4.900 0 40 IJAB CCCCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 18245431 GJGOIIFICJMFKA-INIZCTEOSA-N 427.545 4.702 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@H]1c1cc(CCOc2ccccc2F)[nH]n1 19703628 UTYNISNDQTYKOH-QHCPKHFHSA-N 432.499 4.558 0 40 IJAB Cc1ccc(CN2CCC[C@@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1C 19755000 UCZBLPDOMDOIEV-XMMPIXPASA-N 432.543 4.808 0 40 IJAB CC1(C)CC(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)nc2Nc2ccccc2)C1 20028230 AJNZZMBFYOWEIU-UHFFFAOYSA-N 441.579 4.698 0 40 IJAB COc1ccc(CNCc2cc(Br)c(OCc3cccnc3)c(OC)c2)cc1 22107448 GNRAJSSNHLNOTO-UHFFFAOYSA-N 443.341 4.730 0 40 IJAB CCc1ccc(-c2nc(C)c(C(=O)NC[C@H](c3cccs3)N3CCOCC3)s2)cc1 22357546 PEADUJDWWBKUCT-LJQANCHMSA-N 441.622 4.546 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@H](c1ccccc1)N(C)C 25420010 AOEQWWLIVAMGEY-XMMPIXPASA-N 440.547 4.581 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)c1nn(-c2ccc(Br)cc2)ccc1=O 27795245 BUSNSHFVHARABF-UHFFFAOYSA-N 439.096 4.554 0 40 IJAB CN(c1ccc2sc(C(=O)N3CCCCCC3)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209168 POLJIWRMYUBGIW-UHFFFAOYSA-N 446.569 4.882 0 40 IJAB O=C(c1cc(=O)c2ccccc2o1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 30181489 SOLGXZRUUOZGCG-UHFFFAOYSA-N 448.519 4.619 0 40 IJAB CCOC(=O)c1c(CSc2nnc(-c3ccncc3)n2CC)nc2ccccc2c1C 31642297 VFMLYWFTGVZQDV-UHFFFAOYSA-N 433.537 4.686 0 40 IJAB COc1ccc(OC)c(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)c1 32578475 KSFAKKCNZSTOCS-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 32692474 CGFUCYBSJSLGAE-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)N1CCc2ccccc2C1 34872292 QVFDUJRTIASYAP-QGZVFWFLSA-N 434.561 4.977 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 35104531 QIBWFDCQVQVACJ-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCCN(Cc3ccccc3Cl)C1)CC(C)(C)O2 44855472 VAOLLWUNFIZNCR-XMSQKQJNSA-N 442.987 4.979 0 40 IJAB NC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)CCc1cccc(Cl)c1 72370305 RMTQBQNKAMKUFJ-KRWDZBQOSA-N 426.969 4.820 0 40 IJAB CC(C)N1CCc2c(O)nc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)C3CCCC3)nc2C1 72398783 QLOBMSMQOHMTDO-ZEQRLZLVSA-N 448.611 4.586 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCc1nc(-c2cccs2)cn1C 90606972 KEMXDQXIBXACBB-UHFFFAOYSA-N 426.929 4.738 0 40 IJAB COc1ccc(/C=C2/N=C(SCCCCO)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 96032923 ORIISAYYLTZDAJ-CPNJWEJPSA-N 446.956 4.607 0 40 IJAB COc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)cc1 96099617 ZRBBZFIOTVSKNS-UHFFFAOYSA-N 441.574 4.502 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)NCc1ccccc1 103014136 NKVOCSCXBJQULQ-RMUDUWAUSA-N 445.902 4.548 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 222846996 CEPOHFUPAJCISZ-HSZRJFAPSA-N 440.584 4.529 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222931202 LMIZGFIFQTXPIB-QHCPKHFHSA-N 445.003 4.874 0 40 IJAB CCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223339564 ZNMJPXDUKLKQEZ-AREMUKBSSA-N 430.548 4.534 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 223360248 NTTJVCZLSJTGIL-FQEVSTJZSA-N 430.976 4.749 0 40 IJAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)c1 223374536 KZWSWSFZQUWSNY-CQSZACIVSA-N 439.961 4.607 0 40 IJAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223528616 YTNGXOHWJVVHQZ-DNQXCXABSA-N 425.561 4.748 0 40 IJAB O=C(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(-c2ccccc2)cc1 224258288 CZQRRSALAKKOFX-UHFFFAOYSA-N 435.531 4.723 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224274655 BKPOPGWPFXSGCQ-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1C 224311913 VQCXSVMMIRSSIF-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB CC(C)Oc1ccccc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1 224417218 LSXAGCLKFAAOAP-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cccs1 224539116 GESJWNDLAWCBSM-UHFFFAOYSA-N 437.340 4.564 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224696681 ICAAPKVKEPJHOY-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(C)C 224928343 SMQUOVNDYLCRLR-UHFFFAOYSA-N 437.005 4.600 0 40 IJAB O=C(CSCc1ccc(Cl)cc1F)Nc1ccccc1C(=O)NCc1cccnc1 224980109 ONYMTFRMJUWSCB-UHFFFAOYSA-N 443.931 4.676 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)CSCc3ccc(Br)cc3)ccc21 225077882 OJRVNTLCFINVOT-UHFFFAOYSA-N 437.384 4.717 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 225155351 GUBJZQCFAHKWKA-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB S=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1nccc(-c2cccs2)n1 225220586 KWNRFTIBGKMWTP-UHFFFAOYSA-N 440.985 4.805 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225282768 WCXRPHNNVYZPTL-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB COc1ccccc1[C@H]1CCCN1c1ncc(C(=O)O)c(CCCN(C)c2ccccc2)n1 257267283 MGPZAXBLHABNPL-HSZRJFAPSA-N 446.551 4.594 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cc1 257290742 QEDITFBAHSPDGQ-NRFANRHFSA-N 426.900 4.670 0 40 IJAB Cc1ccc(Nc2cc(C)nc([C@@H]3CCCN(C(=O)c4cn5cccnc5n4)C3)c2)cc1 257298534 RMDBGUQCWILXCJ-LJQANCHMSA-N 426.524 4.505 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4S[C@H]4C=CC=C[C@H]43)n2)cc1 408541559 BZSJDBNJLPZTOO-MJGOQNOKSA-N 448.573 4.575 0 40 IJAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1 408584252 NMFKTHMYAUVLJA-UHFFFAOYSA-N 437.565 4.532 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408592988 LIRBSMGQIGUNDC-HXUWFJFHSA-N 449.359 4.522 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1 408667303 SLVMLMRSZQQOSF-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)cc2)cc1 408679059 HYFWLQDAYRLOTC-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 408839012 LPRYPGZQYIKIID-RCCKNPSSSA-N 443.455 4.658 0 40 IJAB Cc1cc(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)ccc1Br 409158733 YUDRPCDAESELMN-UHFFFAOYSA-N 448.342 4.803 0 40 IJAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 409268782 AIHHQOHXAHZGPQ-UHFFFAOYSA-N 429.369 4.642 0 40 IJAB CCCc1ccc(OCCCc2nc(N(C)CCc3ccccc3)ncc2C(=O)O)cc1 585265723 PXNXVWFNOUPOCH-UHFFFAOYSA-N 433.552 4.818 0 40 IJAB O=C(N1CCC[C@@](O)(COc2ccc(F)cc2)CC1)C1(c2cccc(F)c2)CCCC1 2037912189 GKYWXBAMESLVAM-DEOSSOPVSA-N 429.507 4.599 0 40 IJAB COc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 933902 RURDEJWFOLGCIL-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB CC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)CC1 1332451 BVJUPDIUKBUYKP-UHFFFAOYSA-N 426.973 4.559 0 40 IJAB CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1 1371576 KDBIDHRAHDXKKU-HSZRJFAPSA-N 432.568 4.663 0 40 IJAB CC(C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 1377102 NVPPEHFLRSCGOO-HNNXBMFYSA-N 440.638 4.963 0 40 IJAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 2150205 MTJZDILDVUINMG-RPWUZVMVSA-N 429.564 4.628 0 40 IJAB biogenic CCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@@H](C)C4 2409354 JGDCVAIAIMWBAC-LLVKDONJSA-N 430.986 4.985 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cc(C)ccc2C)cc1 2427302 YSFQADNKXDIKGI-UHFFFAOYSA-N 444.531 4.785 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)OCC)c1C 2742009 OMAXOVHPHQHWQI-UHFFFAOYSA-N 430.309 4.969 0 40 IJAB CC(C)CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O 2973793 STYQQTVHFIJQHK-UHFFFAOYSA-N 440.407 4.544 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2)c1 3224074 XQENRSIWPDXGJB-BVYAJCBJSA-N 443.455 4.554 0 40 IJAB C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1 3501970 FUZITSDCPHYVNR-KRWDZBQOSA-N 447.535 4.553 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1cccnc1 4762618 BBYIYPJGMLDLIZ-AEYMSQMJSA-N 445.607 4.620 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 8728314 NMOUYZMNGZBHSJ-UHFFFAOYSA-N 432.505 4.653 0 40 IJAB CCCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)c1 9409077 PVMUFGLQKRQVRM-RUZDIDTESA-N 449.551 4.933 0 40 IJAB CCc1ccc(-c2noc(CSc3nnc(-c4cccc(C)c4)n3CCOC)n2)cc1 9478365 ZAZADYPTVNRSBF-UHFFFAOYSA-N 435.553 4.805 0 40 IJAB COc1ccccc1C(=O)n1nc(NCc2ccc(C)cc2)nc1NCc1ccc(C)cc1 9948618 RTOOEEDVQVEVAE-UHFFFAOYSA-N 441.535 4.816 0 40 IJAB Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NS(=O)(=O)c1ccccc1 10112917 GPTWKBDMMRKBBK-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB O=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1 10273495 UCBCPLXNBDCMTH-UHFFFAOYSA-N 434.851 4.954 0 40 IJAB Cc1ccccc1N(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 10286540 IRBRWFWUABPXJE-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 10512874 JPRCOTYAOYVBDX-AWEZNQCLSA-N 444.940 4.678 0 40 IJAB O=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N(Cc1ccccc1)Cc1ccccc1 10585002 FZZFGWDVCDDSMO-QFIPXVFZSA-N 433.939 4.857 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2c[nH]c3ccccc23)cc1 12806555 ZAKRIQPHAIPLHM-OAQYLSRUSA-N 429.520 4.886 0 40 IJAB Cc1cc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(C)n1-c1nccs1 13013939 DPRIMZXVQGTACF-UHFFFAOYSA-N 435.578 4.984 0 40 IJAB O=C(CCc1nc(-c2ccco2)no1)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 13020448 GRXMERXTOJXJMB-UHFFFAOYSA-N 449.307 4.861 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)[C@H]2CCCc3ccccc32)cc1 13108123 OYVUMZPHGLILIM-DEOSSOPVSA-N 443.547 4.895 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)c2C)no1 13113086 XNIFIRXMPGZXAG-UHFFFAOYSA-N 433.537 4.824 0 40 IJAB C[C@@H](Sc1nnc2n1CCCCC2)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 13120788 YPDFIGQBRXPSJL-LLVKDONJSA-N 429.596 4.884 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 13579797 JYFMIVXVMPBZSJ-FGZHOGPDSA-N 434.561 4.996 0 40 IJAB O=C1CCCN1CCCNc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12 14183643 VYLGEDHYSKPIOZ-UHFFFAOYSA-N 429.549 4.845 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ccc(Cl)cc1C 14242791 OWNISXYWCTURDD-UHFFFAOYSA-N 428.838 4.533 0 40 IJAB O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1(c2ccccc2)CCOCC1 16985301 XVVZZDHTYXZWRU-UHFFFAOYSA-N 440.587 4.669 0 40 IJAB O=C(Nc1cccc(Cl)c1)N(Cc1nnc2n1CCCCC2)c1ccc2c(c1)OCO2 17150009 CEKUGLXLFVMAOJ-UHFFFAOYSA-N 439.903 4.625 0 40 IJAB NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)CCc2ccccc2)C1 19370710 DZRRGCFRMWCRQT-SANMLTNESA-N 432.589 4.685 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC2CCCC2)C1 19528515 VFPOFEQTLLUUKF-MHZLTWQESA-N 433.596 4.616 0 40 IJAB CCOCc1ccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1 19531280 NVNBOSHTPXESCD-HSZRJFAPSA-N 445.567 4.509 0 40 IJAB O=C(NCc1ccccc1-n1ccnc1)c1ccc(OCCSc2ccccc2)cc1 20111592 GKAOHVBOSVULOI-UHFFFAOYSA-N 429.545 4.973 0 40 IJAB Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1N1CCCC1=O 20457248 OCVXXHOWWDAAMB-UHFFFAOYSA-N 434.561 4.513 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 20483462 NSLXEYXGXHCSFO-LJQANCHMSA-N 440.540 4.515 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22280822 AQCSTKTZDISIEO-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CC[C@@H](NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccc(Cl)cc1 24255867 HHAAPZXEMHYNTG-QAPCUYQASA-N 439.865 4.687 0 40 IJAB COc1ccc(NC(=O)[C@@H](Sc2ncnc3c2cnn3-c2ccccc2)C(C)C)cc1 24770312 DXYNWIZFSBTNCS-FQEVSTJZSA-N 433.537 4.580 0 40 IJAB Cc1cc2oc(C(=O)NC[C@H](c3cccs3)N3CCCCC3)cc(=O)c2cc1Cl 28288927 JIABOKAOAXHMKK-QGZVFWFLSA-N 430.957 4.773 0 40 IJAB O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 32809452 CSIHXCGXBZHRPV-UHFFFAOYSA-N 448.519 4.619 0 40 IJAB Cc1ccc(C)c2c(=O)cc(CSc3nnc(COc4ccccc4Cl)n3C)[nH]c12 33067691 BYYZRLJSLQFYRI-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)N1CCc2ccccc2C1 34799011 QQXHJMZSROOALA-ZDLGFXPLSA-N 447.343 4.615 0 40 IJAB Cc1ccc(-c2n[nH]c(NC(=O)c3csc(COc4ccc(Cl)cc4)n3)n2)s1 40158559 OHYYUCAGXTVZQY-UHFFFAOYSA-N 431.930 4.783 0 40 IJAB Cc1cccc(-c2nc(SCC(=O)Oc3cc(C)ccc3C(C)C)n3[nH]c(=O)cc3n2)c1 41078212 DYZFXVSEMICHQW-UHFFFAOYSA-N 448.548 4.523 0 40 IJAB Cc1cn2c(=O)cc(COc3ccccc3NC(=O)c3ccccc3Cl)nc2s1 41085762 LQWVGLWYXNBEOM-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C(=O)OC)c1 49005151 RSQVOBMEKCJHRA-IBGZPJMESA-N 432.524 4.873 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2 49030372 JNJZCHXCQHYHEG-GOSISDBHSA-N 442.943 4.913 0 40 IJAB Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CSCc2ccccc2)C3)cc1 56911535 NTDBFRCSCANDFN-UHFFFAOYSA-N 428.561 4.747 0 40 IJAB Cc1cc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)ccc1F 57428668 VHLGOYYRXVINKQ-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB COc1cc2c(cc1CN1CCC[C@@H]1c1ccc(Nc3cccc(C)n3)cn1)OCCO2 72353195 HDVLHJGCMPRERQ-OAQYLSRUSA-N 432.524 4.646 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCCN2C(=O)CCn2ncc3ccccc32)n1 72372562 PCXCKGQUSIXTCK-QHCPKHFHSA-N 444.514 4.771 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)COc3c(C)cccc3C)n2)n1 72375570 KJKPKSSEIZDGJO-NRFANRHFSA-N 431.540 4.591 0 40 IJAB COc1ccc(CCC(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccccc2F)cc1 72376999 CLRPVOINNUXACA-JOCHJYFZSA-N 434.515 4.560 0 40 IJAB CC(C)c1noc(CCC(=O)N2C[C@H](C)CN(C(=O)OC(C)(C)C)c3ccccc32)n1 78985874 CXVGKDZJNBREGT-INIZCTEOSA-N 428.533 4.550 0 40 IJAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(CC[C@@H](O)c2ccccc2)cc1 95348894 WVAJXSAWWUEJHI-GGAORHGYSA-N 432.545 4.794 0 40 IJAB Cc1ccc2nc3c(cc(C(=O)Nc4ccccc4Cl)n3Cc3ccccc3)c(=O)n2c1 96347340 JWLMFJQZIRCNLN-UHFFFAOYSA-N 442.906 4.912 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 216286025 AZKUEAXYGXCIKW-NRFANRHFSA-N 440.952 4.948 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220196204 RADRQNOSLBXIKK-CQSZACIVSA-N 442.503 4.623 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4cc(Cl)ccc4C)ccc32)cc1 223375669 PAHMBWUMUMUPKE-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 223512748 CWXSHNQRUXWSKK-FQEVSTJZSA-N 440.584 4.531 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223867764 LYTIUQBYZUHIPY-SFHVURJKSA-N 428.573 4.535 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223904816 YZNPVHYRKRLENS-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223978323 UMEHJYLPESPOHJ-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1 224408723 IOXPEBVOIJHRJI-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCCC3=O)cc2)c1 224438563 GIEWFMPQCIVOAD-JWGURIENSA-N 445.544 4.593 0 40 IJAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)c1 224827648 NUDZWTBEKPDIMC-OALUTQOASA-N 431.970 4.991 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225484056 FRZXNNIQDWJZIO-AVRDEDQJSA-N 430.589 4.781 0 40 IJAB CCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 253617130 JOLKBUSRBZYZEH-UMTRSEBASA-N 430.585 4.552 0 40 IJAB Cc1cc(Nc2cc(C3CN(C(=O)OC(C)(C)C)C3)nc(-c3ccccc3Cl)n2)[nH]n1 257285377 PGUHBLOOWMEHFF-UHFFFAOYSA-N 440.935 4.906 0 40 IJAB Cc1nc([C@@H]2CCCN(CCc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 257288269 PTOMRKJROPHPGV-JOCHJYFZSA-N 446.570 4.836 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC2CCCCC2)CC1 257308211 TVVVTUWLUIVZTL-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB Cc1ccccc1CCN(CC(=O)O)C(=O)CCn1c(C2CCCCC2)nc2ccccc21 257329918 XLZWDODKSJCOPH-UHFFFAOYSA-N 447.579 4.938 0 40 IJAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 408669159 WXMBOTOBJPZDFV-LVNJIZSUSA-N 445.437 4.732 0 40 IJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408695349 SBVWUNUQUQFZAJ-LJQANCHMSA-N 426.866 4.865 0 40 IJAB Cc1cc(C(=O)N2c3ccccc3OC[C@H]2C)cc(C(=O)N2c3ccccc3OC[C@H]2C)c1 510443412 SITBTRIDKOJYEX-RTBURBONSA-N 442.515 4.850 0 40 IJAB CC(=O)c1cccc(C(=O)N2C[C@H](C)N(C(=O)c3cccc(C(C)=O)c3)c3ccccc32)c1 538556777 NCHUMQHKWFKNMI-KRWDZBQOSA-N 440.499 4.788 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C3CC3)Cc3ccccc31)N2CCC(C)C 2037942968 TZUFYPMBNJCHFC-RPWUZVMVSA-N 439.644 4.841 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)NC2CCCC2)c1C 815765 DSQVRJDZQNVOCE-UHFFFAOYSA-N 434.945 4.811 0 40 IJAB NC(=O)[C@@H](c1ccc(Sc2ccc(F)cc2F)nn1)c1c(Cl)cccc1Cl 1390268 HKERPLHTDSCJFB-KRWDZBQOSA-N 426.275 4.830 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2415967 PNBQEQWHOSILCL-HXUWFJFHSA-N 447.516 4.664 0 40 IJAB CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2cc(OC)c(OC)c(OC)c2)n1 2420591 QONMUQQQGWQTIP-UHFFFAOYSA-N 433.464 4.890 0 40 IJAB COP(=O)(OC)c1nc(C(c2ccccc2)c2ccccc2)oc1NCc1cccnc1 8846114 YRCPYIQDAXFGQK-UHFFFAOYSA-N 449.447 4.973 0 40 IJAB O=S1(=O)C[C@@H]2N=C(SCc3cccc4ccccc34)N(c3ccc(Cl)cc3)[C@H]2C1 9060789 IUUISDBAXDFPHJ-SFTDATJTSA-N 442.993 4.768 0 40 IJAB O=C1C[C@@H](c2ccc(OCc3ccccc3F)cc2)c2c(nc(-c3ccccc3)[nH]c2=O)N1 9410020 QCBRPYZTAPSBDJ-FQEVSTJZSA-N 441.462 4.629 0 40 IJAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1-c1ccccc1 9491754 KUJSUKKOKPFYTL-QGZVFWFLSA-N 430.533 4.906 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 9510152 YSDCYDQVCJQNIR-MRXNPFEDSA-N 441.984 4.591 0 40 IJAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccco1 9869430 AFBYWGGAGDGPFZ-HNNXBMFYSA-N 430.599 4.998 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)C12CC3CC(CC(C3)C1)C2 9981909 LVMKFOXDYVVILO-UHFFFAOYSA-N 445.588 4.717 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3ncsc3c2)cc1 10217319 HUKDHSSQSAZGNQ-UHFFFAOYSA-N 429.567 4.502 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1 10218970 MVAOQUAYHSFHCP-UHFFFAOYSA-N 425.525 4.609 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(F)cc4F)cc3C[C@H]2C)cc1 10326799 TUKWWSBAVFJECS-OAHLLOKOSA-N 442.487 4.665 0 40 IJAB CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)Cc3ccc(F)cc3)sc2c1 10381587 UAGQYHSWKVNDAC-UHFFFAOYSA-N 438.528 4.697 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 12342536 UIRIBKYVCCGJGW-UHFFFAOYSA-N 442.562 4.541 0 40 IJAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 12568162 CWVKIXSUGRXKSW-UHFFFAOYSA-N 436.515 4.596 0 40 IJAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1coc(-c2cccs2)n1 12568210 XOUKNODTQYAJOF-DEOSSOPVSA-N 429.501 4.593 0 40 IJAB O=C(Cc1cc2c(cc1Br)OCCO2)NC(c1ccccc1)c1ccccc1 12793849 FGEKBKGGFHGRCD-UHFFFAOYSA-N 438.321 4.669 0 40 IJAB COC(=O)c1c(Cn2cnc3sccc3c2=O)nc2ccccc2c1-c1ccccc1 12812877 IHPRMHQIRWWTDJ-UHFFFAOYSA-N 427.485 4.508 0 40 IJAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(C)n1C1CC1 12846215 GPGOGVLLIVBDNJ-UHFFFAOYSA-N 429.586 4.645 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccccc1)c1cccs1 12862399 SUYBFMPXAKKBAI-GOSISDBHSA-N 438.368 4.587 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CC(c1ccccc1)c1ccccc1 12992000 GWDAHTZWKULRIH-UHFFFAOYSA-N 433.504 4.756 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 13041306 OALNOKMPQVEBCU-UHFFFAOYSA-N 425.554 4.852 0 40 IJAB Cc1cc(C)nc(N2CCN(c3nc(-c4ccccc4)nc4c3oc3ccccc34)CC2)n1 13110754 WYZIVMINDABJNT-UHFFFAOYSA-N 436.519 4.776 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc(F)c(F)c1F 13148369 ZSXGMVXDWJIXRT-UHFFFAOYSA-N 444.232 4.647 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCCC2)cc1OC 13759432 JQUAADMGJYJERB-UHFFFAOYSA-N 434.536 4.829 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(CC)cc4)cc3n2)cc1 14269878 OLZCPKNJBDSQPP-UHFFFAOYSA-N 445.548 4.508 0 40 IJAB CCOC(=O)COc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 15016173 ZXLCPQOMZIDKGQ-NTKDMRAZSA-N 434.517 4.932 0 40 IJAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(C)c1 16031554 UVNIKMNZFFNZQS-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(F)cc2)cc1C 17247807 KRTQOYXHCNHHLN-UHFFFAOYSA-N 436.512 4.799 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(=O)NC(C)C)CCN(Cc3ccccn3)C2)cc1 19449554 SAJBMDQPOOVXOI-NDEPHWFRSA-N 443.591 4.717 0 40 IJAB Cc1nn(C[C@H](C)C(=O)N[C@H](CCc2ccccc2)c2ccc3c(c2)OCCO3)c(C)c1C 19556881 DADDDBWHFZTTAZ-MHECFPHRSA-N 447.579 4.706 0 40 IJAB CN(C)c1nc2ccccc2cc1CN1CCO[C@H](c2ccc(Cc3ccccc3)cn2)C1 19686946 QDILRXUDVCLPQN-MHZLTWQESA-N 438.575 4.860 0 40 IJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20042377 SMWLQTZOMZDXFZ-QHCPKHFHSA-N 444.597 4.664 0 40 IJAB Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 20766760 NPVFOIREBLNKAN-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB CCOc1cc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)ccc1OCC(C)C 20893008 NJYDOHVMDQKBHG-UHFFFAOYSA-N 439.430 4.934 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)Nc3ccc(N4CCN(C)CC4)cc3C)o2)cc1C 21403873 VJAUGCOVMFRBSE-UHFFFAOYSA-N 432.568 4.590 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)N4CCc5ccccc5C4)[nH]c(=O)c23)C1 21882611 KASOHZISGGVRRF-SFHVURJKSA-N 449.620 4.653 0 40 IJAB CCOc1ccc([C@H](NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)C(C)C)cc1OCC 22424243 OFFHFHMENUWILZ-FDDCHVKYSA-N 428.504 4.562 0 40 IJAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc34)CC2)cc1F 23968768 XCWKWGJIVKBEJF-UHFFFAOYSA-N 445.494 4.601 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1 27945162 HFAHGUJXOVZMEE-JXFKEZNVSA-N 431.989 4.520 0 40 IJAB COC(=O)c1ccc(CN(C)C(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)cc1 30205807 OEMHYUDMGHTTKW-UHFFFAOYSA-N 441.487 4.771 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1 32127496 RJZMNEDBZUGKGM-UHFFFAOYSA-N 443.912 4.629 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cnc4ccccc4c3)cc2)cc1 32894219 UNUGUPYMLZMPOD-UHFFFAOYSA-N 431.517 4.621 0 40 IJAB COc1cc(-c2noc(-c3ccc(C)cc3)n2)ccc1OCC(=O)NCc1ccc(C)cc1 33013207 XHYODVFGWZGHGK-UHFFFAOYSA-N 443.503 4.724 0 40 IJAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc2ccccc2c1)[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]31 33821751 XJTZTFVJBLOQKJ-JNRMQSIKSA-N 442.902 4.668 0 40 IJAB Cc1ncc(NC(=O)C(=O)c2c[nH]c3ccccc23)n1-c1nc(-c2cccs2)cs1 35682761 VCBDRPYHEKULRN-UHFFFAOYSA-N 433.518 4.668 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3cccc(OC)c3)cnc2c1-c1ccc(Cl)cc1 38829787 FZWLCFXWYGPHLT-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 39986693 WZKLVUWROZMHNW-UHFFFAOYSA-N 444.597 4.658 0 40 IJAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 40033785 RTSLRABLSQCTFT-UHFFFAOYSA-N 447.535 4.744 0 40 IJAB CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c(C)c1 44912146 NFJYHSFGDQDSMG-UHFFFAOYSA-N 432.923 4.815 0 40 IJAB CCC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(Cc2ccccc2)CC1 49007712 ZZOILJIXVBZDOE-UHFFFAOYSA-N 434.565 4.649 0 40 IJAB CC[C@@H](C)n1nc(O)c2c(C3CCN(Cc4cccnc4)CC3)cc(C(F)(F)F)nc21 72343117 XOMVKXFXDAONEV-CQSZACIVSA-N 433.478 4.901 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N[C@H]3CCCc4c3[nH]c3ccc(Cl)cc43)ccc12 96222678 UHTXFHNDHGCPCF-FQEVSTJZSA-N 436.895 4.809 0 40 IJAB biogenic Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1 108929623 NTSXTWKNCKHTSK-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)c(C)c1 223067871 FGICTCHZOFSPTQ-VXKWHMMOSA-N 441.000 4.843 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C 223257053 JDJMIHHKXYHLJD-QZTJIDSGSA-N 445.401 4.632 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1C 223362564 NILYKRYTGGLBRK-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CCCCCNc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(OC)cc1 223427832 UEQOEZNNVDTPHT-UHFFFAOYSA-N 434.558 4.663 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 223699408 PESIVKLNTJJPEP-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224066994 QPZMZDWMJKSCGH-QUJCMNEKSA-N 439.364 4.713 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1)c1ccccc1 224175871 KYBHHPHQTOEUSF-QFIPXVFZSA-N 426.513 4.532 0 40 IJAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 224177783 ZSSWJKPLWRBKTM-PKTZIBPZSA-N 440.528 4.748 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccccc2SC)cc1)S(=O)(=O)c1ccccc1 224361486 NYJIKRNHURGMHD-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 224565105 UVBMSKZTIOWEML-HSZRJFAPSA-N 442.987 4.757 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1cccc(OC)c1 224590631 KZWSZJRMWAVRTG-UHFFFAOYSA-N 434.492 4.884 0 40 IJAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 225011932 DDZKUNALTXUIDD-FQEVSTJZSA-N 436.577 4.630 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)cc1 225563417 ARQMCPMVIRDEKX-RTWAWAEBSA-N 436.606 4.761 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225720470 DTIZHFPOBQDFKK-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCCCc3ccccc3)n2)C1 225966614 YBUJEHMBZWRNEO-HNNXBMFYSA-N 437.535 4.651 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1F 408574951 MWAQMZOPLVVIEO-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H](C=C3C)[C@@H]2C1=O 408674432 ZVJCFYIPRYVSSE-NKRSRWBGSA-N 428.532 4.765 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1C 409326580 CIABZJXYNLNUHR-UHFFFAOYSA-N 438.597 4.655 0 40 IJAB Cc1ccc2nc(COC(=O)[C@H](Oc3ccc(Cl)cc3C)c3ccccc3)cc(=O)n2c1 1124891121 ZEUOHYLGUKYGHS-XMMPIXPASA-N 448.906 4.828 0 40 IJAB Cc1ccc(N2CCN(CC(=O)N(C)[C@@H](c3ccccc3)c3ccc(F)cc3)CC2)c(C)c1 1560018668 AVSKDQQFGZSGAA-NDEPHWFRSA-N 445.582 4.813 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1OC 686658 RHZJWGKHJDDZED-UHFFFAOYSA-N 440.569 4.740 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)N2C(=O)CCSC2=N1 702238 KIEUIMPWDWIOAS-FQEVSTJZSA-N 426.925 4.734 0 40 IJAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)c1 884091 WCQKBTHHADHALD-RTBURBONSA-N 448.420 4.621 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2c(C)cc3ccc(C)cc3n12 903025 ZEQBBMHYYLXTPR-UHFFFAOYSA-N 426.929 4.892 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1243016 JKWQIZONLKQHEN-JOCHJYFZSA-N 446.503 4.713 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 1353350 NLSJEKQTIIIWBE-UHFFFAOYSA-N 438.959 4.620 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 1518420 UEIXFRWGVWLNJM-UHFFFAOYSA-N 449.557 4.888 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(Cc4cccc(Br)c4)c(=O)c23)C1 1785006 MPBRCMJVZLUMRG-CYBMUJFWSA-N 432.387 4.815 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3cc(C)cc(C)c3)c3nc4ccccc4nc23)cc1 1965134 BOHHMOLODJCJBI-UHFFFAOYSA-N 442.544 4.914 0 40 IJAB COc1ccc(CCNc2nc3c(-c4cccc(C)c4)nnn3c3ccccc23)cc1OC 2694171 BAYABUFJZJKJLA-UHFFFAOYSA-N 439.519 4.925 0 40 IJAB Cc1ccc(CN2CCc3c(OCC(=O)Nc4ccc(C)cc4C)cccc3C2=O)cc1 2716423 UVTVNDSZRUHQNF-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3[nH]2)cc1 3403957 VWSRRLJTFFWTOQ-UHFFFAOYSA-N 446.532 4.863 0 40 IJAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(C=C(c3ccccc3)OC2=O)[C@H]1c1ccccc1 8430778 JSEIHGWIRWYXJK-HOFKKMOUSA-N 438.483 4.546 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1 8716838 PAXMDXNWLXOUPC-NCELDCMTSA-N 433.511 4.758 0 40 IJAB COc1ccccc1C(=O)C[C@]1(O)C(=O)N(Cc2ccccc2C)c2ccc(Cl)cc21 8922635 OCDOEEVDRSDHNW-RUZDIDTESA-N 435.907 4.664 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2 8959345 UJSXSTHUGQMMKA-UHFFFAOYSA-N 439.899 4.937 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccc(Cl)cc3)cc21 8959740 VXGMUPMHZVOEDA-UHFFFAOYSA-N 430.932 4.765 0 40 IJAB CN1C(=O)c2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc2Oc2ccccc21 8961084 BOOYVNZJRWQQRF-UHFFFAOYSA-N 428.897 4.664 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(O)cc2)cc1 9288272 PACYPQUTGBMEIU-QHCPKHFHSA-N 426.476 4.678 0 40 IJAB CCOC(=O)COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3)C2)cc1 9349052 KMCJEGPFEVTBQJ-OAQYLSRUSA-N 434.517 4.682 0 40 IJAB COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 9354718 WOBUTDYUDOVMSO-RUZDIDTESA-N 442.515 4.979 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3)n2)cc1 9464454 RDLSUXPPGDIHEG-UHFFFAOYSA-N 446.326 4.549 0 40 IJAB O=c1c2ccccc2nc(CSc2nc(-c3ccccc3)n[nH]2)n1Cc1ccccc1 9495032 ZLAQTQOLBBXWEI-UHFFFAOYSA-N 425.517 4.522 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc2ccccc2o1 9633149 UDYXXJDBFFEYAI-UHFFFAOYSA-N 426.416 4.603 0 40 IJAB Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)c(F)cc32)cc1 9859138 FBKUWXVMTZTRMU-UHFFFAOYSA-N 439.483 4.778 0 40 IJAB O=C(COC(=O)c1ccc(F)cc1Cl)Nc1nc(-c2c[nH]c3ccccc23)cs1 10029371 UFPSGGTWKIEYEW-UHFFFAOYSA-N 429.860 4.879 0 40 IJAB CCCCn1c(S[C@H](C)C(=O)Nc2cccc(OC)c2)nnc1-c1ccc(OC)cc1 11488804 HQFOTXVLNFKKQN-MRXNPFEDSA-N 440.569 4.882 0 40 IJAB CC(=O)N(c1nc(CSc2ncnc3c2cnn3C)cs1)c1c(C)cc(C)cc1C 11683334 YCVRPCKRUHELHS-UHFFFAOYSA-N 438.582 4.722 0 40 IJAB Cc1cccc2cc(C[C@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 11852666 ZXRIGRCNEIIGGS-IBGZPJMESA-N 435.911 4.609 0 40 IJAB CCN(CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)NC1CCCCC1 12705988 HGQVVCFNWDMPTO-UHFFFAOYSA-N 440.632 4.721 0 40 IJAB COc1ccccc1[C@H](CNC(=O)CCCSc1nc2ccccc2s1)N(C)C 12737972 FNJIOXMDXIKLHY-SFHVURJKSA-N 429.611 4.596 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870478 BIGNXLDJHNNAOS-MRXNPFEDSA-N 434.974 4.556 0 40 IJAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C 13114608 CZWFTWWUKVTRPI-UHFFFAOYSA-N 442.560 4.849 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(C)cc(C)c3)o2)cc1 15513871 VGFWSAOOECUFJU-UHFFFAOYSA-N 425.510 4.651 0 40 IJAB C[C@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 15796625 ZTXLEZOICKETDZ-AWEZNQCLSA-N 426.460 4.521 0 40 IJAB CCCN(Cc1ccc(OCC)c(OCC)c1)C[C@H](O)COCc1ccccc1Cl 16043575 PFEXWQNZPWYETR-NRFANRHFSA-N 435.992 4.927 0 40 IJAB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1cc(Br)ccc1Cl 17095628 UQSYLFAFNMIXEA-UHFFFAOYSA-N 427.795 4.532 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Cl)c1)c1ccc(F)cc1 17252042 WGMOFZXYFXCVCR-UHFFFAOYSA-N 428.876 4.967 0 40 IJAB CNC(=O)[C@@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)c2ccc(C)s2)C1 19216810 PZKCVIFPZHYGMS-AREMUKBSSA-N 448.588 4.553 0 40 IJAB CCn1cc(CN2CCO[C@@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)c(C)n1 19692367 ULZIKFKODCCBFS-HSZRJFAPSA-N 444.501 4.790 0 40 IJAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1 19928390 CSOORLFKVRXKSN-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc(Cl)cc1C(F)(F)F 19937704 WDDLKSSWRLXNFI-UHFFFAOYSA-N 442.224 4.944 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)cc1OC 20452095 KTVCIAKWHULYTM-AWEZNQCLSA-N 426.003 4.887 0 40 IJAB C[C@@H](Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1ccc(F)cc1F 22020039 JKSCYJIZCOJBDG-SNVBAGLBSA-N 426.539 4.652 0 40 IJAB CN1CCN(CC[C@@H]2CCCCN2C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1 22935559 DSUFEMBATMYMGG-INIZCTEOSA-N 448.986 4.548 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1C(=O)N1CCCC1 26115279 AAYJIBGHFBEMHC-UHFFFAOYSA-N 445.393 4.752 0 40 IJAB COc1cccc(Cn2cc(NC(=O)c3cccc(Cn4nc(C)c(Cl)c4C)c3)cn2)c1 28229654 SMDQZZJJKWUJIW-UHFFFAOYSA-N 449.942 4.707 0 40 IJAB CCOc1cc(CNC2CCCC2)cc(Br)c1OCC(=O)Nc1ccccc1 36612283 WVMQJXNULZEJDH-UHFFFAOYSA-N 447.373 4.898 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)Nc2ccccc2F)c[nH]1 40115341 IPAYXTFXECSVRV-UHFFFAOYSA-N 428.272 4.514 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(CC)cc2Br)cc1 40942711 XPHKPJHOIJDMIR-UHFFFAOYSA-N 434.330 4.986 0 40 IJAB CC(C)n1ncc(C(=O)N[C@@H](C)CCc2ccc(Br)cc2)c1C(F)(F)F 60337260 KRKLQXUQDMNIKB-LBPRGKRZSA-N 432.284 4.996 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c(-c4cccc(C)c4)c[nH]c23)cc1 71328137 BRYVITYIIJEPRQ-UHFFFAOYSA-N 431.521 4.623 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)NC[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)o2)cc1 72297677 QHCKCIQRVBUXDK-OAQYLSRUSA-N 449.551 4.965 0 40 IJAB O=C([C@H]1C[C@H]1c1cccc(Br)c1)N1CCc2c(CN3CCCC3)cccc21 72306397 MLZFOGDWMGRRAS-SFTDATJTSA-N 425.370 4.738 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(F)c(F)c4)nccn3n2)cc1 72328561 KWRYZKMXVQMZCU-UHFFFAOYSA-N 440.475 4.804 0 40 IJAB O=C(Cc1ccccn1)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72357947 DFVKKZRQMIIZEW-QFIPXVFZSA-N 425.454 4.992 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C)cc3)C2=O)cc1 102730551 QBIYPRGFEDEOSX-CCDWMCETSA-N 442.515 4.835 0 40 IJAB Clc1ccccc1[C@H](CNc1nc(-c2ccncc2)nc2ccccc12)N1CCOCC1 106048073 FZHQLQSTCNRPMZ-QHCPKHFHSA-N 445.954 4.831 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 113946092 AMDWSOLZRVMEKR-KRWDZBQOSA-N 428.579 4.681 0 40 IJAB CC(=O)Nc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 136134021 YFUYPNOVLVHURP-PCLIKHOPSA-N 438.495 4.763 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)ccc21 219975680 GPIHVMDNQNGORW-UHFFFAOYSA-N 447.560 4.851 0 40 IJAB CCOc1ccc(NC(=O)[C@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220692680 JABFECXCUMQQBX-SFHVURJKSA-N 445.368 4.575 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223039549 OKGKCDCDZBJWTG-OAQYLSRUSA-N 449.016 4.561 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 223080713 FQOHGRUSWQFLDQ-IEBWSBKVSA-N 430.976 4.668 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223225060 BPRWIUHNVDGPAF-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 223274933 GQYKJPCPSOBYPE-KRWDZBQOSA-N 434.552 4.532 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)c1 223806837 LERIZJBLCFYSSY-LJQANCHMSA-N 442.600 4.843 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224316744 RSSNKHQNVHNLEU-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB C[C@@H](O)c1ccc(C2(CNS(=O)(=O)c3ccc(C(F)(F)F)cc3)CCCC2)s1 225684246 LASLSOXEOPHZRK-CYBMUJFWSA-N 433.517 4.611 0 40 IJAB O=C(CCc1ccccc1Br)NC[C@@](O)(c1ccsc1)c1cccs1 238822136 CWZSRWAKKSFOBZ-LJQANCHMSA-N 436.396 4.557 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 239402953 RIPKCRCUFJSKKD-KFBZHQGCSA-N 442.552 4.707 0 40 IJAB endogenous,in-man Cc1c(C)c(C)c(S(=O)(=O)NC[C@](O)(c2ccsc2)c2cccs2)c(C)c1C 244998654 KOGVAIQCUMDJRE-NRFANRHFSA-N 435.636 4.566 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)(C)C)ncc3-c3cc(C)no3)CC2)on1 257310687 UGCWABCUDOWPDD-QAQDUYKDSA-N 437.544 4.738 0 40 IJAB CCCc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(F)c4F)CC3)ccn2)[nH]n1 257344412 ZXCJKTCOJYTELL-UHFFFAOYSA-N 439.510 4.874 0 40 IJAB Cc1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 409052616 HILSZZPZTVCAEQ-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCC(c2ccccc2C(=O)O)CC1 682185454 BFXUEFIHTCVEJA-UHFFFAOYSA-N 438.505 4.620 0 40 IJAB COC(=O)c1ccccc1NC(=O)CSc1nc(C(C)C)nc2sc(C)c(C)c12 1340348 WRFWYNIEFDHSJD-UHFFFAOYSA-N 429.567 4.949 0 40 IJAB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc2c(c1)OCO2 2130437 SEAWKEDAGUOXED-KWKQFXLSSA-N 449.547 4.722 0 40 IJAB biogenic,in-vitro COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3F)cc2O)cc1OC 2337032 SJAGYUWZVSPGKJ-UHFFFAOYSA-N 447.466 4.834 0 40 IJAB biogenic CCOC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1 3239290 DTNBVQSVHHHGLA-UHFFFAOYSA-N 438.336 4.808 0 40 IJAB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)c1 3290472 INSNQNKHYRMMMO-FQEVSTJZSA-N 440.293 4.995 0 40 IJAB COC(=O)c1sc2nc(C)nc(SCC(=O)c3ccc(OC(F)F)cc3)c2c1C 3309926 LQBLBATVPPYKOP-UHFFFAOYSA-N 438.477 4.671 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1cccnc1 3342478 ZGEADJRWZJVKGX-UHFFFAOYSA-N 449.967 4.700 0 40 IJAB CCCCN1C(=O)c2ccc(C(=O)OCc3csc(Nc4ccc(C)cc4)n3)cc2C1=O 3352471 ISGQIRIETHQQJP-UHFFFAOYSA-N 449.532 4.948 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccncc1 3405897 WROUOJZCMSOHSP-UHFFFAOYSA-N 441.866 4.763 0 40 IJAB CC[C@@H](CCCN(CC)CCc1ccccc1)OC(=O)c1cc(OC)c(OC)c(OC)c1 5607711 XCMDZEPCYMTNGM-QFIPXVFZSA-N 443.584 4.993 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6146427 WEBWHDSLJDANKV-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1cccc(Cl)c1 6444318 AZVFEAISHKWTHE-UHFFFAOYSA-N 426.851 4.979 0 40 IJAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)o1 8922959 RXPKYAKTJXRVIQ-QFIPXVFZSA-N 430.287 4.902 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(F)cccc3s2)cc1 8956189 NIIZBVVLXSYJNX-UHFFFAOYSA-N 441.509 4.797 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC[C@H]3CCCO3)n2C2CCCC2)cc1 9056357 XOWZPDUSGSISRV-HXUWFJFHSA-N 442.629 4.745 0 40 IJAB COc1cccc(-n2cnnc2SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)c1 9056800 OVFLDHKWKSOBMD-SFHVURJKSA-N 444.560 4.912 0 40 IJAB O=C(COc1ccccc1)Nc1nnc(SCc2ccc(Br)cc2)s1 9366794 YBAXNKUGSSUXFR-UHFFFAOYSA-N 436.356 4.610 0 40 IJAB CC(C)(C)SCCNC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 9556666 LNRNJQRAILIEEF-QHCPKHFHSA-N 442.650 4.765 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(Cl)cc1 9569449 BXYZCMPGAGHFMG-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(NC(=O)c3cccs3)c2)c(OC)c1 9690127 PUBRNIOEPMSXNR-FQEVSTJZSA-N 436.533 4.995 0 40 IJAB CCCCc1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1 9716475 SHIDEWFJGHAHKO-UHFFFAOYSA-N 432.520 4.563 0 40 IJAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccccc1-c1ccccc1 9950215 DLCDYDJNRWNUDB-UHFFFAOYSA-N 449.532 4.519 0 40 IJAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc1 10253063 SMXFRUJRMGQJLN-UHFFFAOYSA-N 436.558 4.938 0 40 IJAB O=C(CCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1ccc(Br)cc1 10544977 ZBIOQQWUCWMNEN-INIZCTEOSA-N 440.341 4.695 0 40 IJAB O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)C1CCN(C(=O)C2CC2)CC1 11520702 RNSJUTGOYMTMMD-UHFFFAOYSA-N 438.380 4.628 0 40 IJAB CCc1ccccc1N1CCN(C(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1 11565638 NTRIUCWNCAPVJV-UHFFFAOYSA-N 431.319 4.625 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)s2)cc1OC 11585721 AAMALLVSTLUCKT-GOSISDBHSA-N 448.548 4.989 0 40 IJAB CCCCCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c2ccccc12 11613811 LWSMGAOLYDVMGX-UHFFFAOYSA-N 427.522 4.616 0 40 IJAB Cc1nc(SCC(=O)N2CCC[C@H](c3nc4ccccn4c3NC(C)(C)C)C2)oc1C 12088153 LFKBGWHGQWGOEI-KRWDZBQOSA-N 441.601 4.648 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)CC[C@@H]3CCCO3)cc2)on1 12159180 OJRZMUGJTBFNOA-FQEVSTJZSA-N 434.540 4.806 0 40 IJAB Cc1noc(C)c1C(=O)N1CCC(c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)CC1 12160344 ZMLQHKZQQTYMND-UHFFFAOYSA-N 449.477 4.670 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C)N1C(=O)c2ccccc2C1=O 12384989 WVYOPITZNFHVDY-STSQHVNTSA-N 439.515 4.650 0 40 IJAB CC1(C)CC(=O)C(C(c2cccc(C(F)(F)F)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 12506189 MYRCCLFQTRHMDE-UHFFFAOYSA-N 436.470 4.938 0 40 IJAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 12592113 ZSWWCBCJBWRTPH-KRWDZBQOSA-N 444.564 4.515 0 40 IJAB COc1ccc(NC(=O)c2cccnc2SCc2c(C)noc2C)cc1OC(F)F 12776081 IQBNRRQWXAJQCU-UHFFFAOYSA-N 435.452 4.841 0 40 IJAB COc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC 13098693 KTDWZFXHZOAIKR-UHFFFAOYSA-N 442.471 4.596 0 40 IJAB Cc1c([C@H](c2cccs2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 13471250 WLUZGSBRFCYGCR-NRFANRHFSA-N 444.512 4.538 0 40 IJAB C[C@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)N1CCc2ccccc21 13579173 FYMYWZWRMMUPJS-INIZCTEOSA-N 446.528 4.707 0 40 IJAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3CC(=O)N(C)C)c3ccccc3n2C)cc1 13945675 GTYLNSJODVCBJQ-MHZLTWQESA-N 437.543 4.787 0 40 IJAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccn(C)n3)c2c1C 14066234 NDDKTHBPPPKESL-UHFFFAOYSA-N 439.566 4.946 0 40 IJAB Cc1sc2nc(CN3CCCC3)nc(N3CCC(C(=O)Nc4ccccc4)CC3)c2c1C 14094225 NEPQZHRONSYWHA-UHFFFAOYSA-N 449.624 4.759 0 40 IJAB Cc1csc(N(C(=O)CSc2nnc(Cc3cccs3)n2C)c2ccccc2)n1 14235030 ZYNUGYGMYGBAGG-UHFFFAOYSA-N 441.607 4.689 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 14463208 NNNJYEFGSMNACW-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2cccc(-c3csc(C)n3)c2)c(OC)c1 15518983 WOYMVQNVIPZXRF-QFIPXVFZSA-N 437.565 4.911 0 40 IJAB FC(F)(F)c1cnc(N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)c(Cl)c1 16565687 YVAZYCUFZGPXNH-UHFFFAOYSA-N 448.272 4.596 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(C)c2)n2nc(-c3cccc(C)c3)nc2N1 17135537 RNMSZTRPULJSHE-QHCPKHFHSA-N 436.519 4.885 0 40 IJAB O=C(c1ccco1)N1CCCc2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 17169614 VYNFPOVDLROEEV-UHFFFAOYSA-N 436.533 4.552 0 40 IJAB O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1 19370373 DFWWUGIMIGGTDE-HFZDXXHNSA-N 435.518 4.672 0 40 IJAB CC(C)Nc1ncc(-c2ccccn2)c(C2CCN(C(=O)c3c(F)cccc3F)CC2)n1 19450272 DXNBRRDBPSMVPB-UHFFFAOYSA-N 437.494 4.657 0 40 IJAB Cc1c(C(=O)N[C@@H](c2cc(O)n3nc(-c4ccccn4)cc3n2)C(C)C)oc2ccccc12 19566252 KFIFERRWAFWVRU-HSZRJFAPSA-N 441.491 4.679 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CN(Cc2nc3ccccc3n2C(C)C)CCO1 19696778 IXPMSCAVOIOSCJ-HXUWFJFHSA-N 448.592 4.765 0 40 IJAB COc1ccc(CN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1OC 19882418 WJDGBMFIEZIKLQ-UHFFFAOYSA-N 441.911 4.695 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCOCC1)c1sc2cccc(Cl)c2c1Cl 19902042 ZSBFHMGVORNFRG-ZDUSSCGKSA-N 425.337 4.604 0 40 IJAB CCn1c(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)nnc1-c1ccco1 21238384 BRSVUSZKASBFHE-UHFFFAOYSA-N 434.481 4.864 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(-c3ccccc3)c[nH]c2c1=O 23119025 ROTGNHIHIHYHOK-UHFFFAOYSA-N 432.549 4.759 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1 24596766 GKYJMSCDAYKSMX-UHFFFAOYSA-N 430.533 4.573 0 40 IJAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN(C(=O)c6ccccc6)CC5)(C4)C2)C3)cc1 28896322 UHHJYIWTSWJHKP-RJAVSUSUSA-N 442.603 4.818 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)OCc2ccc(OC)c(F)c2)[C@@H]1c1ccc(OC)cc1 32719124 ZPFVEQPVEBPTBC-YKSBVNFPSA-N 443.515 4.666 0 40 IJAB CN(C(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C)c1ccc(F)cc1 33262623 AHPXCWZMTNXAMU-UHFFFAOYSA-N 439.537 4.556 0 40 IJAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S 35039920 KUVMIIKIGAZPHR-QJISPJEISA-N 446.506 4.699 0 40 IJAB O=C([C@H]1CCCCN1C(=O)c1cccs1)N1CCC[C@H](c2nc3ccccc3s2)C1 40051002 HFGFFLVNARPKFW-FUHWJXTLSA-N 439.606 4.759 0 40 IJAB CCOc1ccc(CCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1OCC 44900892 VGNYJLOEJKXNRO-UHFFFAOYSA-N 431.554 4.782 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H](C)c1ccccc1 46004159 GWFATHSOZVRGFZ-GOSISDBHSA-N 434.561 4.863 0 40 IJAB CCCCN(c1ccc(N2CCOCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 48289849 CJAFNBBFYHPJCA-UHFFFAOYSA-N 443.396 4.825 0 40 IJAB COC(=O)CC1=CC(SCC(=O)Nc2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1 49421652 FQWDOGPRNBLWLU-UHFFFAOYSA-N 449.454 4.980 0 40 IJAB CCn1nc(C)c2nc(SCc3cccc(C(F)(F)F)c3)n(Cc3ccco3)c(=O)c21 64817521 GLPSGJUZZSCACH-UHFFFAOYSA-N 448.470 4.874 0 40 IJAB COc1ccccc1-c1noc(-c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)n1 64949897 GFAXXKFKENLRQG-UHFFFAOYSA-N 430.851 4.765 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)c(Cl)c1 67238070 JQJBIHQXVSWWTC-UHFFFAOYSA-N 432.977 4.772 0 40 IJAB COc1ccc(OCC(=O)N2CCN([C@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 72260002 IJWUIGZXAQWAER-MUUNZHRXSA-N 444.575 4.625 0 40 IJAB CCOCc1ccc(C(=O)N2CCCC[C@@H]2Cc2c(C(N)=O)sc3ccccc23)cc1 72370453 APQNHCMZURKUSF-LJQANCHMSA-N 436.577 4.774 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1 72372747 IDFPLCPUEQEECQ-GOSISDBHSA-N 440.573 4.701 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccncc2)nc2c1CCCN2CCc1ccccc1 72380165 LLPXWDJHWMDAKZ-XMMPIXPASA-N 441.579 4.543 0 40 IJAB Cc1csc(C2(NC(=O)Nc3ccc(N4C[C@H](C)O[C@@H](C)C4)c(F)c3)CCCC2)n1 89705453 PBIYLBYLDNNLMH-HOTGVXAUSA-N 432.565 4.795 0 40 IJAB CCOC(=O)[C@H]1CCN(C(=O)COc2ccc(C3SCCS3)cc2)c2ccccc21 97103623 FDPXVYCHUFJHOH-IBGZPJMESA-N 443.590 4.628 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)[C@@H]2CC=CCC2)CC1 100205701 HJLNTJCRAXOMBQ-QHAWAJNXSA-N 440.632 4.828 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(Br)s2)c1[C@H]1C(=O)Nc2ccccc21 101616991 WOTQZKAWTDXARQ-HNNXBMFYSA-N 431.311 4.685 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@@H]1c1cccs1 103828678 LRHCSQBLLSQXJP-HXUWFJFHSA-N 443.594 4.574 0 40 IJAB O=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 105346610 QNWDUSMUDZYWSX-ZGXDEKTJSA-N 426.541 4.505 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C)c(C)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742969 OGXDALAEDBIVLP-LAUBAEHRSA-N 437.005 4.687 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 222803961 WMQHLVMJGUUXAN-QFIPXVFZSA-N 428.598 4.509 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1nccs1 223334371 GUPOPZUMCZKBAN-WOJBJXKFSA-N 435.578 4.711 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 224187245 CYJOEEIXFJQUPY-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB Cc1cc(C(=O)NC2CCCCCC2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224217965 PQIUHQCZYULLKL-UHFFFAOYSA-N 434.989 4.926 0 40 IJAB CCOc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224268311 QXFHQPOPKNUFLC-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)c(C)c1C 224319823 UTPIMXXKNRCGKO-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB CSc1ccc(S(=O)(=O)NC[C@@H](C)c2ccccc2)cc1C(=O)N1CCCCCC1 224327452 ZWZIKUFATGTFMP-GOSISDBHSA-N 446.638 4.507 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224844586 SLRAIZDTNDWGBZ-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1 224950842 VBEXNXLEXMNMHP-LJQANCHMSA-N 431.536 4.849 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225274215 WYTVOUNNYVEQRU-NRFANRHFSA-N 448.966 4.808 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc12 225568861 OVPCDHKYABHVJH-GOSISDBHSA-N 438.955 4.814 0 40 IJAB Cc1ccsc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225583854 GWYNIFYXAMZWQK-UXHICEINSA-N 440.569 4.592 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1 225687277 PMAJLLUIOOUZEU-KRWDZBQOSA-N 434.945 4.724 0 40 IJAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 225728825 DMISDXCEKKCVGY-AREMUKBSSA-N 428.576 4.641 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)ccc1OC(C)C 225777404 DQZZUIZFKGLFQU-UHFFFAOYSA-N 445.943 4.991 0 40 IJAB COc1cc(-c2nc3cc(Br)cc(Br)c3[nH]2)cc(OC)c1OC 226343582 ONOWGHXWHZHFQB-UHFFFAOYSA-N 442.107 4.781 0 40 IJAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4ccccc4F)C3)cc2N1 248155600 DGEYAEWXJIDKTL-UCLAIMLFSA-N 438.469 4.986 0 40 IJAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccccc3CN3CCCC3)n2)cc1 257212247 CCMWFTDMCBKCER-VWLOTQADSA-N 442.563 4.725 0 40 IJAB CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1 257245715 IQTKFNZOARQNJE-WGSAOQKQSA-N 435.593 4.679 0 40 IJAB CCOc1ccc(COC)cc1CN1CCO[C@@H](c2ccc(Nc3ncccc3C)cn2)C1 257279335 OGCYEYCIYPXTHC-RUZDIDTESA-N 448.567 4.647 0 40 IJAB CN(CC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1)Cc1ccccc1F 257333714 YCTCBZADBLKSKB-HSZRJFAPSA-N 439.506 4.729 0 40 IJAB CCn1cc(CN2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)c(C)n1 257342352 ZOFWMTMDYBUCSS-QHCPKHFHSA-N 444.501 4.790 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)c(C)c1 409180722 ZIAUXQWBUMRIHS-YVLHZVERSA-N 434.439 4.997 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)c1C 409365869 YZIKHFOJBVOPEF-LICLKQGHSA-N 445.338 4.741 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1Br 817498 GIQPLFSDEOSQHK-UHFFFAOYSA-N 446.082 4.705 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(CNc2ccc(Cl)cc2)n1C 906755 NGDANLXUBQKUQH-OAHLLOKOSA-N 429.977 4.817 0 40 IJAB Cc1sc2ncn([C@H](C)C(=O)Nc3ccc(F)cc3)c(=O)c2c1-c1ccc(F)cc1 937714 QUDKODYCZCMYNO-GFCCVEGCSA-N 425.460 4.911 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)c1 1006597 NNEDQWZSMFTWGY-NSHDSACASA-N 441.119 4.820 0 40 IJAB Cc1ccc2c(c1)cc(CN(Cc1ccc(F)cc1)C(=O)c1ccccc1)c1nnnn12 1376956 IDWNQDNEDUHQMS-UHFFFAOYSA-N 425.467 4.568 0 40 IJAB CCCCOc1ccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2065452 MXDHDYXDFTUWBG-UHFFFAOYSA-N 428.488 4.766 0 40 IJAB Cc1ccc(Cn2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1 2234938 OXYYSLGBXODGFO-UHFFFAOYSA-N 449.558 4.886 0 40 IJAB CCOC(=O)c1ccc(N[C@H](c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2270704 XQAMWVABHLSOCJ-RUZDIDTESA-N 441.531 4.863 0 40 IJAB CCOc1ccc(NC(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1 2328380 UISUWWQTYOYHRY-UHFFFAOYSA-N 437.503 4.866 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1F 2365124 FSJPKNNNKCMUEQ-UHFFFAOYSA-N 435.322 4.597 0 40 IJAB COc1ccc(OC)c([C@H](O)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)c1 2383223 DOFHKWMKGXFOFC-WVXBCFDCSA-N 433.485 4.714 0 40 IJAB CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)C)cc2)c2cc(Br)ccc21 2478961 VHTSPGSRKUHMAQ-JOCHJYFZSA-N 430.342 4.790 0 40 IJAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccccc1-c1ccccc1 2657651 CIDSAGKLGSDYRN-OQKWZONESA-N 428.513 4.820 0 40 IJAB O=C1CN(C(=O)c2ccccc2Br)[C@H](c2ccccc2)c2cc(F)ccc2N1 2724742 SRTJACMWGVMESL-OAQYLSRUSA-N 439.284 4.772 0 40 IJAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(F)cc5)cc4)nc3c2c1C 2804791 AGFRXWBFRUFDDU-UHFFFAOYSA-N 448.479 4.819 0 40 IJAB O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1cc(Cl)nc(Cl)c1 3240472 DUDKQMSSSDNRIH-UHFFFAOYSA-N 443.330 4.817 0 40 IJAB Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)n2N)cc1 3278692 QHIGDCUUZLQUTE-KRWDZBQOSA-N 445.548 4.879 0 40 IJAB O=C(CSc1nnc(NC2CCCCC2)s1)N1CCC(Cc2ccccc2)CC1 3313996 CRVAWNMMJZWCPA-UHFFFAOYSA-N 430.643 4.856 0 40 IJAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Sc2ccccc2)cc1 3478506 NWWLXULLXZPNCL-UHFFFAOYSA-N 449.561 4.553 0 40 IJAB O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2 5415061 NGJAPYOCHQUNMW-LAUBAEHRSA-N 426.541 4.990 0 40 IJAB biogenic,in-vitro NC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc2c1CCCCCCCCCC2 8456224 BVGGTJJWFYUXAB-OHQAAIJDSA-N 446.613 4.752 0 40 IJAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1Cl 8614954 MIKXWPXDKBWDMZ-UHFFFAOYSA-N 427.863 4.848 0 40 IJAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccccc1C(=O)NC1CCCC1 8777285 KMRLQNVYFUVICE-MRXNPFEDSA-N 436.581 4.600 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)C1C[C@@H]3CCC[C@H](C1)C3=O)oc1ccccc12 8825721 SDOZHDDVMUVXGY-VPSFDDGASA-N 449.503 4.860 0 40 IJAB COc1ccc(OCC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1 8959312 XGAXHVPTDLGIBV-UHFFFAOYSA-N 440.540 4.510 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 9037014 VDUMXIKQXIPUJP-UHFFFAOYSA-N 426.925 4.861 0 40 IJAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccc2ccccc2c1 9368234 XQZFQHCPYATTEP-UHFFFAOYSA-N 446.557 4.625 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2c(F)cccc2Cl)NC(=O)N1 9372949 ZYERPMZJGPKZGU-INIZCTEOSA-N 427.785 4.765 0 40 IJAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4OC)cc(=O)c3c2)cc1OC 9660221 NGYFIMLTHSNUEP-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3C)[nH]2)cc1C 9699429 DKTZZFJGMCYBJU-UHFFFAOYSA-N 431.359 4.890 0 40 IJAB Cc1nc(COc2ccc(C(=O)NCc3ccccc3CN3CCCCC3)cc2)cs1 9870017 RMUFSGVJIGGVGW-UHFFFAOYSA-N 435.593 4.946 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1Br 10275712 UKYYFRQRBDQZMY-CYBMUJFWSA-N 426.376 4.795 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(NCCc3ccccc3)s2)c1 10773159 RCYAUWDUHDNKOG-OAHLLOKOSA-N 426.567 4.515 0 40 IJAB CN(C)c1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)C2[C@H]3CCCC[C@@H]23)n1 12089228 FYUQBNNNJXEJTB-KEVCNVLYSA-N 441.579 4.570 0 40 IJAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc(-c3ccc(F)cc3)cs2)n1 12442032 XIYKCHHQPGDGTB-UHFFFAOYSA-N 426.448 4.600 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc2c3ccccc3nc(-c3ccccc3)n12 12463114 XYBUJBDODIXBKH-UHFFFAOYSA-N 425.517 4.984 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 12539682 RUJLDKJSLTXSFM-GOSISDBHSA-N 438.572 4.820 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Br)cc1F 12816709 KZLUTCSKIFBMRW-UHFFFAOYSA-N 436.199 4.885 0 40 IJAB CCc1cccc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12972248 BHNTYOQXVQUHAI-UHFFFAOYSA-N 428.598 4.693 0 40 IJAB COc1ccc(CC(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)c(OC)c1OC 12994080 FBNSFUNEWZIWPK-UHFFFAOYSA-N 437.521 4.807 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 13057029 MVOYWVBZTNUQBO-UHFFFAOYSA-N 428.476 4.895 0 40 IJAB COc1ccccc1C(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1ccccc1OC 13646199 VCEBTGXLKQVECH-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712069 SVQUEWOSJXEGGP-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 15643432 OFSYJJWPTQWHJH-UHFFFAOYSA-N 438.524 4.532 0 40 IJAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1 16048018 SYWHSMLGVYWGEE-UHFFFAOYSA-N 426.494 4.515 0 40 IJAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3C[C@H](C)O[C@H](C)C3)o2)cc1 17720089 AXIBNHGLXOYOHJ-IYBDPMFKSA-N 446.956 4.750 0 40 IJAB CS(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)ccc1Cl 18120632 CPBLNPQJGRLGSP-UHFFFAOYSA-N 446.878 4.615 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 18247197 YTCLHUBKKIDIGF-ZNZDAUKMSA-N 442.309 4.594 0 40 IJAB Cc1ccn(CCC(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)n1 19238067 FGUZKKDFCMSSIK-OAHLLOKOSA-N 449.502 4.525 0 40 IJAB O=C(c1cccs1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19342647 UJBDINJYAZJDLG-LJQANCHMSA-N 427.533 4.682 0 40 IJAB Cc1c(C(=O)N2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)oc2ccccc12 19566109 DBHNWFLSIXUUJC-LJQANCHMSA-N 441.535 4.679 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)N[C@@H]3CCCc4c3cnn4Cc3ccccc3)cc2)n1 19574671 FIWSUVCNVIOHQA-XMMPIXPASA-N 425.536 4.541 0 40 IJAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCC[C@H]1c1cccs1 21846537 WRINHXYZEOVLJZ-INIZCTEOSA-N 449.001 4.565 0 40 IJAB Cc1ccc(CC(=O)N(CCCN2CCOCC2)c2nc3c(C)cccc3s2)cc1C 22714640 MKYGEYGWCKSDQK-UHFFFAOYSA-N 437.609 4.520 0 40 IJAB CCOc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)cs2)cc1 23956853 KGGIEDUTQDYEEB-RUZDIDTESA-N 447.560 4.665 0 40 IJAB CC(C)c1ccc([C@@H](NC(=O)Cc2csc(N3CCCC3=O)n2)c2cccs2)cc1 24221150 XRUUPOCBSZPSDR-JOCHJYFZSA-N 439.606 4.903 0 40 IJAB CCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3CC)ccc2OC)cc1 24833111 WYGHRMREJCMXDT-UHFFFAOYSA-N 438.549 4.873 0 40 IJAB COc1ccc(CN2C(=O)/C(=C\N[C@H]3CCCc4ccccc43)c3ccccc3C2=O)cc1 25784662 USOCTKFDTKJRKX-XCGQMGKMSA-N 438.527 4.886 0 40 IJAB CC(C)CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209185 SIKIKIYAQXKKDR-UHFFFAOYSA-N 434.558 4.641 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccccc3F)nc3onc(C)c13)CC2 31239906 ORIVNJONTWSIHV-UHFFFAOYSA-N 447.466 4.553 0 40 IJAB O=C(Nc1nc2ccc(F)cc2s1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1 32593702 ZLRIXWAFZJUEFM-UHFFFAOYSA-N 436.873 4.767 0 40 IJAB O=C(CCCc1nc2ccccc2s1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 32768989 UUYYRPZQJUQPIZ-UHFFFAOYSA-N 448.514 4.772 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1cccs1)N(C(=O)c1ccccn1)c1ccccc1 35314091 ODZKYPXHINVKCM-QHCPKHFHSA-N 427.529 4.848 0 40 IJAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3ccccc3)CC2)sc2c1CCCC2 39768065 ZKEISDUMTQPDOP-UHFFFAOYSA-N 426.582 4.654 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)cc1 44903776 ONGKYLPYEXUJTL-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CCSc1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 44949344 ZPJNTIUQVPBBNP-UHFFFAOYSA-N 448.610 4.624 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 57428472 AAUSJMALIBAGTL-QGZVFWFLSA-N 441.622 4.947 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(Cl)c2)c2ccccc23)cc1 57524138 YDUMXWYKBYHPMR-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB COc1cc(C(=O)NCc2ccccc2-c2cnn(C)c2)ccc1OCc1ccccc1 89756589 UXRAAGBHVYZVIR-UHFFFAOYSA-N 427.504 4.605 0 40 IJAB Clc1ccc(Cc2nnc(C34C[C@@H]5C[C@@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1 102444628 BJHFNMWHBIGSAN-LDSOLPTJSA-N 430.339 4.806 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)CCO[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1 104489218 JWVAOALUHCXZOL-VRVWEWRLSA-N 435.052 4.753 0 40 IJAB CCCN(CCC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 215785678 NJTIKBHYPLOHNH-UHFFFAOYSA-N 429.977 4.723 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742817 SSTVSNHSUBANDL-SFHVURJKSA-N 441.018 4.944 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C)c(C)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222512476 HZWBQODGJSBETM-MGPUTAFESA-N 440.968 4.518 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NC(C)(C)C)cc1 222772600 NRWILIBQIDHMQO-FQEVSTJZSA-N 432.564 4.859 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223758759 MHCROPWMKPFCEZ-INIZCTEOSA-N 437.367 4.542 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223811985 BYEYRYGQFYQGDK-SFHVURJKSA-N 428.960 4.503 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(OC)c(COc3ccc(Cl)cc3)c2)cc1 224155301 UHSSVPCMQPDAMB-UHFFFAOYSA-N 425.912 4.909 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 224771714 UOSFADWKDPOLIY-QFIPXVFZSA-N 448.579 4.778 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3c(C)cc(Br)cc3C)CC2)cc1 226095232 QVNDAOSIFRELKG-UHFFFAOYSA-N 445.357 4.565 0 40 IJAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(C(C)(C)C)n[nH]1 257247078 IXICUJFESPVTQR-MMDQYGTHSA-N 434.628 4.796 0 40 IJAB Cn1nc([C@@H]2CN(Cc3ccc(Cl)c(F)c3)CCO2)cc1CCOc1ccccc1F 257296452 RCXANDUOXYSCMP-QHCPKHFHSA-N 447.913 4.547 0 40 IJAB Cc1ccc(CNC(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)cc1 306129694 IKHBLPQUPRCNII-HSZRJFAPSA-N 438.531 4.550 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1 408550208 BKMPKKCXUPKCDK-QFIPXVFZSA-N 442.625 4.776 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@H]2C1 408673203 QEJLOJFHMVZIAH-FMKPAKJESA-N 430.426 4.883 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)o2)cc1 409012504 IKNQNYSVNZINKR-UHFFFAOYSA-N 431.945 4.946 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C 409163431 RJTYIKLIGFIXSI-UHFFFAOYSA-N 440.569 4.565 0 40 IJAB CCC(=O)Nc1cc(OC)c(C(=O)OCC(=O)c2cccc3ccccc23)cc1Cl 409176754 WQHOVWSTDVRENG-UHFFFAOYSA-N 425.868 4.890 0 40 IJAB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409246936 LIKBQAFUUMKXML-DEDYPNTBSA-N 441.505 4.809 0 40 IJAB Cc1noc(C)c1CCC(=O)N1CCC(c2ccc3cc(-c4ccncc4)cnc3n2)CC1 1891460920 YQPSDZLALYGORA-UHFFFAOYSA-N 441.535 4.635 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCc3ccccc3)cc12 878463 YVDOHSGQFMRDQO-UHFFFAOYSA-N 442.588 4.617 0 40 IJAB COc1ccc(C(=O)Nc2ccc3nc(C)n(Cc4ccccc4Cl)c(=O)c3c2)cc1 930655 GFPFVRMYZZTAOB-UHFFFAOYSA-N 433.895 4.668 0 40 IJAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1 2093430 KTIRBLVXQUYOFW-RPLLCQBOSA-N 441.575 4.919 0 40 IJAB biogenic O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(F)cc1 2317653 LKSFOORHESWBHS-UHFFFAOYSA-N 432.480 4.573 0 40 IJAB O=c1c2sccc2nc(SCc2cccc(F)c2)n1Cc1ccc2c(c1)OCO2 2909057 NVWAOBLWGUWZFS-UHFFFAOYSA-N 426.494 4.666 0 40 IJAB O=C(Cc1sc(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccccn2)CC1 3310049 NVPGONNUXOECCY-UHFFFAOYSA-N 446.601 4.825 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(OC(C)C)cc3)cc2)cc1 3375510 NDVNOKLRXZALSO-UHFFFAOYSA-N 439.533 4.827 0 40 IJAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)C(C)(C)C)cc1 3511947 YVIYGZLTYSHACQ-WQRHYEAKSA-N 436.533 4.816 0 40 IJAB Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N4CCOCC4)cc3)nc2c1 4126275 ZFDUVAYQRBLULS-UHFFFAOYSA-N 442.519 4.661 0 40 IJAB O=C(Nc1ccc(N2CCCCCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 8132694 IBCWRAYIWCSVDD-XNTDXEJSSA-N 431.580 4.958 0 40 IJAB CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(C)=O)cc1)C(Cl)(Cl)Cl 8440235 AODKWGZBOYZKPF-OAHLLOKOSA-N 438.808 4.568 0 40 IJAB CCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1ccccc1C(F)(F)F 8748644 FOIUKCZAVWELJE-OAHLLOKOSA-N 447.434 4.538 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 9323350 SOXZLPGAUPGCKT-HYARGMPZSA-N 428.488 4.676 0 40 IJAB Cc1cccc(Oc2ccc(NC(=O)CNC(=O)c3ccccc3Br)cc2)c1 9335551 BAYHWYOSDAYUQW-UHFFFAOYSA-N 439.309 4.918 0 40 IJAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)ccc21 9548905 KMJDLWJOQBINTE-UHFFFAOYSA-N 449.557 4.538 0 40 IJAB O=C(c1ccco1)N1CCN(C(=O)c2sc(-c3ccccc3)nc2-c2ccccc2)CC1 9579077 YBPMKAYOVOWECR-UHFFFAOYSA-N 443.528 4.668 0 40 IJAB COc1ccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3OC)C[C@@H]2c2ccccc2)cc1 10060388 HJBSSOIXXIZYPH-DHIUTWEWSA-N 440.503 4.677 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1 10326314 KRUBVEWYDDEKHY-VQTJNVASSA-N 448.588 4.578 0 40 IJAB O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 11692849 LHPQSRRKPNSPDW-UONOGXRCSA-N 429.303 4.675 0 40 IJAB COc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCC[C@H]2C)c1 12062311 LVTCGAKGTIOUIM-GOSISDBHSA-N 439.581 4.617 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 12509522 FIKFLPAKJRDOAY-QGZVFWFLSA-N 445.519 4.979 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2Cl)cc1NC(C)=O 12544891 RQIBHSFGRMWVQV-UHFFFAOYSA-N 446.912 4.900 0 40 IJAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(Cl)cc2)cc1 12870428 REAIHSQYLBCPAK-IBGZPJMESA-N 442.972 4.803 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCO)c(C)c3cc2c1-c1ccccc1 12887047 KKXPNINSCJMYSC-UHFFFAOYSA-N 433.504 4.563 0 40 IJAB biogenic O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1nc(-c2ccc(F)cc2)cs1 13076157 LSNQPMFXHXQYEX-XCVCLJGOSA-N 448.422 4.746 0 40 IJAB COc1ccc(Cn2nnnc2S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1 13128239 YZGDZQZSYJQMOA-QGZVFWFLSA-N 445.548 4.516 0 40 IJAB Cc1ccc(-c2nc3c(c(SCC(=O)NCCc4ccccc4)n2)COC(C)(C)C3)cc1 13556319 ZAMMXXZXFVHQSU-UHFFFAOYSA-N 447.604 4.754 0 40 IJAB COc1ccccc1-c1nc(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cs1 13721555 GIRPNDKAOPPHAX-UHFFFAOYSA-N 442.968 4.525 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1 13810910 FDYFVRRXFIMSNS-OALUTQOASA-N 449.898 4.932 0 40 IJAB Cc1[nH]c2ccc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2c1C 15383270 NTNQDPXBNZLXEU-UHFFFAOYSA-N 436.865 4.814 0 40 IJAB COc1cc(NC(=O)/C=C/c2cc(Br)ccc2OC)c(OC)cc1Cl 15474617 TVVXYTWROGAWST-QPJJXVBHSA-N 426.694 4.780 0 40 IJAB CCOc1cccc2c(C)nc(Nc3nc(CSc4ccc(C)cc4)cc(=O)[nH]3)nc12 17879157 LROYKEKWEGCWFD-UHFFFAOYSA-N 433.537 4.765 0 40 IJAB Cc1ccn(CCC(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)n1 19238068 FGUZKKDFCMSSIK-HNNXBMFYSA-N 449.502 4.525 0 40 IJAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O 19296809 FVVPYIDNWADPBY-OAQYLSRUSA-N 435.307 4.512 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)cc4)cc3n2)cc1 19638649 QVVGNTPJFYIDKQ-UHFFFAOYSA-N 443.551 4.901 0 40 IJAB Cc1ccc(Cc2ccc([C@@H]3CN(C(=O)c4cc5cc(F)ccc5n4C)CCO3)nc2)cc1 19692363 JWNBPRDSFUNTNY-SANMLTNESA-N 443.522 4.825 0 40 IJAB COc1ccc(CN2CCC(c3ncc(C(=O)Nc4ccc(F)cc4)c(C)n3)CC2)cc1 19763964 YLDORQLQYXIGHD-UHFFFAOYSA-N 434.515 4.565 0 40 IJAB Cc1ccc(CN(C)C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 20461999 ZTBCEBYNCOMICG-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB C[C@@H]1[C@@H](NC(=O)C2CCCCC2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@@H]12 20466524 WOWBAEALFHAJRZ-XPLLTLKCSA-N 446.676 4.570 0 40 IJAB biogenic,in-vitro CCCn1c(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)nc2ccccc21 21597489 MINNFRKIRATCMZ-SFHVURJKSA-N 444.988 4.590 0 40 IJAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1 22293833 JEOPSVRQWKSYSC-IRXDYDNUSA-N 429.586 4.621 0 40 IJAB CCNc1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)s1 23054888 KFONJEHWPMCHLH-INIZCTEOSA-N 428.608 4.942 0 40 IJAB Cc1ccc([C@H](OC[C@@H](O)Cn2cnc3cc(Cl)ccc3c2=O)c2ccccc2)cc1 24060680 CNMNRNJJUNJWQU-XUZZJYLKSA-N 434.923 4.525 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610629 ZKTSIMPRJLGMJM-UHFFFAOYSA-N 449.016 4.863 0 40 IJAB Cn1c(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)cc(Br)c1Br 27581573 UVVQASJXSUDISX-UHFFFAOYSA-N 441.938 4.691 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCc3ccccc32)c1 31532573 BUSBECKMTKWOSI-UHFFFAOYSA-N 426.925 4.690 0 40 IJAB O=C(CSc1nc2ccccc2n1Cc1ccc(F)cc1)Nc1ccc2c(c1)OCO2 35289691 VVRLYQGDFUZFKP-UHFFFAOYSA-N 435.480 4.683 0 40 IJAB C[C@@H](NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)c1ccc(Cl)cc1 40017319 GQGKIAKOWHUKGD-CQSZACIVSA-N 426.365 4.957 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1 46078477 GXKSGMGVDZSBOI-UHFFFAOYSA-N 428.488 4.709 0 40 IJAB CCN(CC)[C@H](CNC(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1)c1ccsc1 48236634 SVUCECOKXTYINC-JBYIUTFZSA-N 430.618 4.566 0 40 IJAB O=C(CCC(=O)c1cccs1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57270693 OQNAYQKTFTYISF-UHFFFAOYSA-N 433.577 4.672 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)C1CCCCC1 57487812 OGQUPCXXWBCIGP-UHFFFAOYSA-N 448.013 4.984 0 40 IJAB COc1cc2nc(CSc3ccc(Cl)c(C(F)(F)F)c3)[nH]c(=O)c2cc1OC 57875048 LHNOSWLXKUHOCO-UHFFFAOYSA-N 430.835 4.905 0 40 IJAB COc1ccccc1CN(C(=O)Nc1ccc(N2C[C@H](C)O[C@H](C)C2)c(F)c1)C1CC1 58342530 YLXGGDAMAYCZBW-CALCHBBNSA-N 427.520 4.644 0 40 IJAB Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67292206 JESSHNROMFKQGN-FGGSVNHKSA-N 441.325 4.645 0 40 IJAB CC1(C)[C@H](Cc2cc(COC(=O)c3cccs3)on2)C[C@@H]1NC(=O)c1cccs1 67889725 ISSBDZGFZQLZFP-ACJLOTCBSA-N 430.551 4.542 0 40 IJAB biogenic,in-vitro Cc1nc(C)c(C(=O)N2CCCC[C@H]2Cc2c(C(=O)N(C)C)sc3ccccc23)s1 72370554 MHUQZPFUSVZCEG-INIZCTEOSA-N 441.622 4.914 0 40 IJAB CCn1cc(CN2CC[C@H](c3cc(CCOc4cccc(C(F)(F)F)c4)[nH]n3)C2)c(C)n1 72371597 PZTPFGUUIPTLNK-KRWDZBQOSA-N 447.505 4.564 0 40 IJAB COc1ccc(CCC(=O)N2CCC(c3ccc(Nc4cccc(C)n4)cn3)CC2)cc1 72374210 RCTGSFGKARZIDA-UHFFFAOYSA-N 430.552 4.876 0 40 IJAB O=C1CN(C(=O)c2ccc(COc3ccccc3Br)cc2)c2ccccc2N1 84583001 RTAYZVFZCPUUQP-UHFFFAOYSA-N 437.293 4.627 0 40 IJAB CSc1ccc(/C=C/C(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 96120404 OIHWAWBHEQSNGA-DHZHZOJOSA-N 434.561 4.837 0 40 IJAB Cc1ccc(-c2csc(/C=C3/SCC(=O)N3CC(=O)N3[C@@H](C)CCC[C@H]3C)n2)cc1 96833434 MQYQSXHZQVTKEY-BGONGROMSA-N 441.622 4.782 0 40 IJAB CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)c2C(=O)OC)cc1 102343750 JVKANJCYQYCWFL-CAMMJAKZSA-N 439.533 4.534 0 40 IJAB COc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2C[C@@H](C)C[C@H](C)C2)c1 102894437 XWRVZWIVFZCVJE-YZVOILCLSA-N 438.553 4.832 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O)N1CCCCC1 106756030 XCVOTCOJUJWUHZ-PDGQHHTCSA-N 430.913 4.649 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc(Br)cc1 107712556 UIKHEQDAXJAKDA-UHFFFAOYSA-N 446.370 4.923 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1ccc(F)cc1 210809878 XLDLPXMOIDDRFY-RIYZIHGNSA-N 425.268 4.808 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220689523 GCBIIHCHPDWYMY-SJCJKPOMSA-N 447.359 4.555 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O 222385289 OAECPTYERGJCIQ-UHFFFAOYSA-N 440.609 4.890 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223143638 FZELNSWEHJNPRV-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223183459 LKRUCPUMCXPXEC-OAQYLSRUSA-N 430.976 4.570 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 223466327 MLZPLBLOSRQLQX-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223595679 JARVUSIOCHTPEB-DEOSSOPVSA-N 432.564 4.942 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223962535 KDCQTSJTIMUBHK-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc4ccccc34)cc2)cc1 223980843 KZKBFKSPKKUOAC-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(C)c1 224021964 SGGHNRKQWYDPGT-AREMUKBSSA-N 428.576 4.704 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)c(C)c1 224192267 RTRHMRDRRGLQLZ-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 224589453 JKPXBRJSMMBTGC-QHCPKHFHSA-N 442.987 4.757 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225120981 QSIHCMUDKJXFGZ-NHCUHLMSSA-N 426.626 4.950 0 40 IJAB C[C@@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1)c1ccccc1 225958305 HVDDNQXPKFSWDY-LJQANCHMSA-N 438.645 4.895 0 40 IJAB Cc1nc([C@H]2CCN(Cc3ccccc3Cl)C2)nc(C)c1CC(=O)NC1CCCCC1 257237995 HJDCXMBMEYTHTI-FQEVSTJZSA-N 441.019 4.728 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)n(C)n1 257334270 YFEZMLHBQQIPFY-QGZVFWFLSA-N 426.948 4.796 0 40 IJAB CCn1c(S/C(=C\c2ccc(C(=O)O)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408633101 LNDJTUVLEAQLKF-WJDWOHSUSA-N 429.885 4.534 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)Nc1cccc(Cl)c1 408665977 MYJXFKOJRZOYAF-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@H]12 408673756 UWIXASORJUQGCA-ZXYWRSMDSA-N 428.410 4.659 0 40 IJAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(C)C)c2)sc2c1CCCC2 408681481 WRHQYGGGAVXGTL-UHFFFAOYSA-N 437.583 4.736 0 40 IJAB O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408701558 ZQNLUSZRFICHOW-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB O=C(c1cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2s1)N1CCCCC1 408713324 SOXRLDHKHFOKES-UHFFFAOYSA-N 434.970 4.982 0 40 IJAB Cc1cc2nc3s/c(=C/c4ccc(OCc5ccc(F)cc5)cc4)c(=O)n3c2cc1C 408985586 NNQZMFHEYCIZOV-YDZHTSKRSA-N 430.504 4.792 0 40 IJAB C[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(F)c2)c1 1666148248 VXQGKRLQPLFCNI-UUOWRZLLSA-N 446.526 4.720 0 40 IJAB N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)cc3)cc(-c3ccc(C(=N)N)cc3)c2)cc1 2048532923 VLFQDGSJIWRBTQ-UHFFFAOYSA-N 432.531 4.540 0 40 IJAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 873162 YBIMSTTUKPOPJC-UHFFFAOYSA-N 433.940 4.742 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 1255990 IYECGQYOZCVZSJ-UHFFFAOYSA-N 449.576 4.750 0 40 IJAB Cc1ccc2[nH]c(=O)c(-c3nc4cc(C)ccn4c3NCc3ccc4c(c3)OCO4)cc2c1 1330231 MCEGNEXGKMLZBZ-UHFFFAOYSA-N 438.487 4.800 0 40 IJAB c1ccc(Cn2nnnc2[C@H](c2cccs2)N(Cc2cccnc2)Cc2ccco2)cc1 1337859 IWYKLHLVJGBWQE-QHCPKHFHSA-N 442.548 4.563 0 40 IJAB O=C(c1ccc(Br)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCCC1 1359086 RGGBVDPJSKVTIR-UHFFFAOYSA-N 440.341 4.661 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(Cl)c1 1378422 SNUKMKDJKLQXFJ-GOSISDBHSA-N 446.985 4.700 0 40 IJAB O=C(CS(=O)(=O)c1cn(Cc2ccccc2Cl)c2ccccc12)N1CCCCCC1 2461725 UADXFGMNFDZKPQ-UHFFFAOYSA-N 444.984 4.519 0 40 IJAB COc1ccc(NC(=O)CNc2cc(C(F)(F)F)ccc2N2CCCCC2)c(OC)c1 3222806 GPSLXBOPSWPTJL-UHFFFAOYSA-N 437.462 4.764 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccc4ccccc4c3)sc2c1 3234406 DHTHGIRPTDQXPN-UHFFFAOYSA-N 428.560 4.584 0 40 IJAB Cc1sc2ncnc(Sc3nnc(-c4cccs4)n3C[C@H]3CCCO3)c2c1C 3423097 UTAVVODYGWKRQC-CYBMUJFWSA-N 429.596 4.958 0 40 IJAB CCCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=C3S[C@H](CC)C(=O)N32)cc1 3637567 GJMFISPIIIYZSM-QUCCMNQESA-N 430.570 4.857 0 40 IJAB Cc1ccc([C@@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 4083658 UONDFHMNEAUERX-IDISGSTGSA-N 429.564 4.554 0 40 IJAB biogenic CCOc1nc(OC)c(Cc2c(OC)nc(OCC)c3c2CCCC3)c2c1CCCC2 5499864 LRUJIGCPYQZFQS-UHFFFAOYSA-N 426.557 4.640 0 40 IJAB Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 8596823 OXJMWCBKGWMHAF-UHFFFAOYSA-N 448.947 4.544 0 40 IJAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1 8745782 KYAMXPHJSRIOGI-UHFFFAOYSA-N 440.547 4.786 0 40 IJAB CCOC(=O)c1c(NC(=O)c2nc(SC(C)C)ncc2Cl)sc(C(C)=O)c1C 8916971 NNSFBJOIKHCZFX-UHFFFAOYSA-N 441.962 4.632 0 40 IJAB COc1ccc([C@H]2c3c(ncn(CCCN(C)C)c3=N)Oc3ccc4ccccc4c32)cc1 8995431 OCGBLEKJUWHNJO-HSZRJFAPSA-N 440.547 4.762 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3cccc(C(N)=O)c3)cc12 9053906 MAPCZALQQJAGEN-UHFFFAOYSA-N 444.438 4.765 0 40 IJAB Cc1ccc2nc(COC(=O)c3cc(-c4cccs4)nc4ccccc34)cc(=O)n2c1 9446797 VLBHNIQPHVZPCD-UHFFFAOYSA-N 427.485 4.637 0 40 IJAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)NC[C@@H]3CCCO3)nc2-c2ccc(C)cc2)cc1 9516715 RNSSLXLVIQPNDP-NQIIRXRSSA-N 448.592 4.598 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2[C@H]2CCCC[C@@H]2C)cc1 9662092 FMEZVMGZZMUUTN-JXFKEZNVSA-N 440.569 4.706 0 40 IJAB Cc1cc(-c2csc(NC(=O)CSCC(=O)Nc3ccccc3F)n2)c(C)s1 10520615 AWUFEOYZIAYVQY-UHFFFAOYSA-N 435.571 4.938 0 40 IJAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 12017595 MXDJBYWEIIEIQR-XPWALMASSA-N 448.906 4.708 0 40 IJAB CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(C)c1Cl)c1ccc(C)cc1 12413176 IPXPWJNHUDYXGN-INIZCTEOSA-N 430.353 4.583 0 40 IJAB COC(=O)c1ccccc1NC(=O)Cc1csc(-c2cccc(Br)c2)n1 12800474 FBXANMRNVVWDKE-UHFFFAOYSA-N 431.311 4.540 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1cc(C)cc(C)c1 12869397 GTDARZJZLWULTK-FQEVSTJZSA-N 440.569 4.749 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)N(C)Cc4ccccc4C)c(=O)c23)cc1 12992417 CKOKJVXVZOPNMR-UHFFFAOYSA-N 431.561 4.791 0 40 IJAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2)c1OC 13026088 QXYXSSVVGRALIM-QHCPKHFHSA-N 448.519 4.744 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1 13083089 WMQRRILUBDSGPF-UHFFFAOYSA-N 449.551 4.861 0 40 IJAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1cc(-c2cccs2)nc2ccccc12 13101012 SVIBCTSQZVLUBG-UHFFFAOYSA-N 429.501 4.853 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1)S(C)(=O)=O 13671124 WIRLVTHCEORYTE-IBGZPJMESA-N 434.561 4.553 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(CC(=O)NCc3cccs3)cc2)cc1 13716714 XXIOSOVUAIFTFR-UHFFFAOYSA-N 436.577 4.922 0 40 IJAB Cc1[nH]c2ccccc2c1CCNC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 13729958 SPSMIVINZNHXRN-UHFFFAOYSA-N 445.607 4.985 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccccc3c2=O)cc1C 14017339 HFMYBJSFBFWQBY-UHFFFAOYSA-N 435.593 4.886 0 40 IJAB CCC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1 15304141 PECQNDQJSZOQRQ-UHFFFAOYSA-N 427.456 4.916 0 40 IJAB CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 15363999 HTLFFCUMSBNWGN-UHFFFAOYSA-N 432.895 4.780 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N(C)[C@@H](C)c3ccccc3)ccc2Cl)C1 15574995 KHKIMAMHXXRYJP-IRXDYDNUSA-N 434.989 4.594 0 40 IJAB COc1cc(CN(C(=O)c2cccc(Br)c2)C2CC2)ccc1OC(F)F 15616277 BLJXVOUJEPCHJR-UHFFFAOYSA-N 426.257 4.864 0 40 IJAB CCOc1cc(C)ccc1OCC(=O)N1CCC[C@@H]1c1nc(C)ncc1-c1ccncc1C 19532244 FTMIBVMANAXZTL-JOCHJYFZSA-N 446.551 4.605 0 40 IJAB COc1ccccc1NC(=O)c1cc([C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)no1 19571292 SFGJUEXXCQPBQG-QGZVFWFLSA-N 425.916 4.969 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2cccc(OC)c2)C1 19591196 VTBXOYKMHOQULN-AREMUKBSSA-N 448.588 4.635 0 40 IJAB Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 19898566 LRAJZVWFDZARBM-OAQYLSRUSA-N 433.895 4.645 0 40 IJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 19932033 RZDKRHGCWYJYRQ-INIZCTEOSA-N 442.512 4.595 0 40 IJAB COc1ccc(CN(C)C(=O)COc2ccc3ccccc3c2Br)cc1OC 20489598 MCYMWDFSUJICIW-UHFFFAOYSA-N 444.325 4.657 0 40 IJAB CC(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)c(C(F)(F)F)c1 22314166 MXIQICUAOSKDQL-UHFFFAOYSA-N 433.260 4.833 0 40 IJAB Cc1nnc(SC(C)(C)C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)s1 22636560 UTDFDBZTDIPTDM-UHFFFAOYSA-N 441.604 4.639 0 40 IJAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 25466676 ZOGYXBJWPBZNQF-UHFFFAOYSA-N 428.517 4.578 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@H]1Cc2ccccc2O1 26130181 ILABQJDLNMZUSS-NHCUHLMSSA-N 437.421 4.791 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1 27921074 CGRAUZLAMOGCCO-UHFFFAOYSA-N 435.709 5.000 0 40 IJAB O=C(Cc1nc(CSc2nnc(C3CCCCC3)o2)cs1)NCc1ccccc1 28188730 IZAARYNPEUVMFC-UHFFFAOYSA-N 428.583 4.725 0 40 IJAB CCc1c(C)sc2c1c1nc(-c3ccncc3)nn1c(=O)n2Cc1ccc(Cl)cc1 31819666 BOPKCISBXOUCSQ-UHFFFAOYSA-N 435.940 4.740 0 40 IJAB O=C(COc1ccccc1Cl)Nc1nc(-c2ccc(Br)s2)ns1 32594244 QBWSRLWVPDEKHR-UHFFFAOYSA-N 430.736 4.700 0 40 IJAB CN1CCc2nc3ccccc3c(C(=O)OCc3csc(Nc4ccccc4)n3)c2C1 33410634 KULVDXYBSUAOSX-UHFFFAOYSA-N 430.533 4.780 0 40 IJAB CC[C@@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 36063225 ARBGZBHXBJZMHR-DHUDBDOYSA-N 426.576 4.789 0 40 IJAB O=C(NC[C@@H](O)c1ccccc1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCC2 36356874 AITDBXZSZYVUAR-JWQCQUIFSA-N 440.543 4.593 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1CC(C)C 57426311 GNVMNELVEOYWDX-UHFFFAOYSA-N 437.974 4.507 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1cccc(F)c1 57489142 SJFFMVXFCMWBOV-UHFFFAOYSA-N 445.566 4.632 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1 59132862 NKWXFPQOBDJDDO-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCN(CC)CCn1ccc2cc(NC(=O)Nc3cccc(C(=O)N4CCCC4)c3)ccc21 72282528 QKCGXGIFHBFUOW-UHFFFAOYSA-N 447.583 4.863 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)[nH]n2)cc1 72331241 GLEDRTYEXQKJFN-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB Cc1nn(C)c(C)c1CCC(=O)N1CCC(c2onc3c2C[C@H](C(C)(C)C)CC3)CC1 72392427 WVRYZSUPLGLVHK-LJQANCHMSA-N 426.605 4.515 0 40 IJAB CCN(C(=O)Cn1cccc1-c1nc(-c2ccc(OC)c(F)c2)no1)c1cccc(C)c1 98211388 OFWLRHQJBMLZPO-UHFFFAOYSA-N 434.471 4.714 0 40 IJAB CCc1cccc(C)c1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC)c(F)c2)no1 98211458 VOKSFDNXQKMWEB-UHFFFAOYSA-N 434.471 4.862 0 40 IJAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 103057794 WSSPXDSLJIVZFS-SKENRDBWSA-N 446.926 4.823 0 40 IJAB Cc1ccc(C)c(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 138722079 FMMHAEJLSMXHBB-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB Cc1ccc(CSCCNC(=O)COc2ccc(Br)cc2Cl)cc1 218942889 MJNBJRQFZMPICY-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB CC[C@H](Oc1cccc(C)c1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 219319904 VTMKVQKCILPFJF-SFHVURJKSA-N 444.329 4.624 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 222495770 REMIOVRLPMHYBU-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB CN(c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)c(Cl)c1)S(C)(=O)=O 222517197 PITRJNPDDOOXIQ-UHFFFAOYSA-N 430.913 4.780 0 40 IJAB CN(c1cccc(C(=O)NCCCc2ccccc2Cl)c1)S(=O)(=O)c1ccccc1 222535278 YOJMOCSQHHEHMH-UHFFFAOYSA-N 442.968 4.528 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1C 222850072 IQJVFUOPVPRLAT-UHFFFAOYSA-N 429.513 4.509 0 40 IJAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC(C)C)o2)cc1 222946680 KZVKNQNFNCKXKX-FCHUYYIVSA-N 435.549 4.757 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 223434212 IWJQWJSIAUCLPW-QFIPXVFZSA-N 428.548 4.707 0 40 IJAB Cc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 223722929 ABXBADACLGZKNJ-UHFFFAOYSA-N 434.577 4.660 0 40 IJAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1)c1ccccc1C 223987508 PPFVVIIOKBBOID-QHCPKHFHSA-N 438.549 4.686 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224144854 YUIRIUUWKXAPND-NRFANRHFSA-N 426.626 4.726 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 224230041 WZAGNZJCCOGGAT-XMMPIXPASA-N 436.596 4.857 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2Cl)cc1 224235093 HYMWOXKYKUWFHC-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224944739 CIUCSAMATQIDFS-NRFANRHFSA-N 436.596 4.802 0 40 IJAB COC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(SC)cc1 224977039 OIIWXNMIAIJCHH-UHFFFAOYSA-N 443.546 4.569 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225460481 RQSWQUCTKPGMSJ-AUSIDOKSSA-N 442.625 4.651 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225516136 IFIBCVLWOOQILO-INIZCTEOSA-N 437.367 4.623 0 40 IJAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCc2cccnc2)n1 225940821 MJRRRQMVSLESOP-KRWDZBQOSA-N 434.569 4.529 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257284223 PBUIUMSPLQAGCQ-LJQANCHMSA-N 438.499 4.507 0 40 IJAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4c[nH]c5ccc(OC)cc45)C3)o2)cc1 257298561 RMGKQAOESMYHRS-SFHVURJKSA-N 445.519 4.784 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccccc1F)S(C)(=O)=O 260932720 MJYHGYKAVQUBHF-YADHBBJMSA-N 446.588 4.517 0 40 IJAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1cccc2ccccc12 408622806 RIWPOXRSTDJRMI-UHFFFAOYSA-N 444.556 4.512 0 40 IJAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(C)C)CC2)cc1 408678906 JWDWLKWZTMQBAU-UHFFFAOYSA-N 432.611 4.571 0 40 IJAB O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408874200 AEQUMCLYGLTRBI-JOCHJYFZSA-N 440.952 4.799 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2cccc(C)c2)cc1 409063693 BAXZXPIWINAWAT-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 409357579 AELRYBUETDCCNJ-UHFFFAOYSA-N 426.611 4.905 0 40 IJAB O=S(=O)(N[C@H](c1cccs1)C1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1 585149431 RSJYWTLGAVQMOS-INIZCTEOSA-N 439.908 4.867 0 40 IJAB C[C@@H]1CN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)ccn2)c2ccccc2C(=O)N1 1266649463 LHJQNADZWQTWBB-CQSZACIVSA-N 425.410 4.546 0 40 IJAB O=C1O[C@@]2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CN1c1cccc(Cl)c1 1848355704 HZMQLJXPTFRKFY-HXUWFJFHSA-N 440.849 4.587 0 40 IJAB O=C1NCCOc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2cccs2)CC1 2037978154 DUVUPKCTXAREAX-RUZDIDTESA-N 447.604 4.906 0 40 IJAB Brc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 633939 VBJCFRBXAOWCOU-HOTGVXAUSA-N 434.135 4.949 0 40 IJAB COc1cc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc(OC)c1OC 691603 WXZSLOWTSCTYBP-UHFFFAOYSA-N 441.553 4.816 0 40 IJAB COc1ccc(NC(=O)c2cnn3c2N[C@H](c2cccc(OC)c2)C[C@@H]3C(F)(F)F)cc1 884341 TVEXXCALKWRGSH-RBUKOAKNSA-N 446.429 4.813 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(Cc4ccc(Br)cc4)c(=O)c23)C1 1784992 BPNCURRXFOYNOZ-CYBMUJFWSA-N 432.387 4.815 0 40 IJAB COc1ccccc1[C@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1c1nc(C)cs1 2235272 YHCJDMAPNOBGRK-SFHVURJKSA-N 438.892 4.970 0 40 IJAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 2356365 MBHITVXQEDWVIT-UHFFFAOYSA-N 436.468 4.516 0 40 IJAB CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 3227378 WPHPWPDRJWYQIU-UHFFFAOYSA-N 429.929 4.755 0 40 IJAB COc1cc(SC)ccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3429837 NZRAQWAUDBPSMX-UHFFFAOYSA-N 426.460 4.525 0 40 IJAB CCCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=C3S[C@H](CC)C(=O)N32)cc1 3637569 GJMFISPIIIYZSM-UYAOXDASSA-N 430.570 4.857 0 40 IJAB CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)Nc3ccccc3)nn2)cc1 8299291 ZQBJGYWBEGXODV-ZTCOLXNVSA-N 443.595 4.592 0 40 IJAB biogenic,in-vitro COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(C)cc4)nn32)cc1 8587317 UOZMOXJVTBIOOH-HSZRJFAPSA-N 437.503 4.903 0 40 IJAB CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1 8690221 KLVKZULLJLUZEV-UHFFFAOYSA-N 447.510 4.918 0 40 IJAB O=C(CSc1nc(CC(=O)Nc2ccc(F)cc2)cs1)Nc1ccc(Cl)cc1 8852457 JGCJHNIWTOWURG-UHFFFAOYSA-N 435.933 4.848 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(SCc3cc(=O)n4c(C)csc4n3)[nH]c(=O)c12 8943405 PJEOGLZFDOCKDN-JTQLQIEISA-N 446.623 4.552 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccccc3Br)ccc21 8958944 JXAXYBNNVCYBOM-UHFFFAOYSA-N 431.330 4.863 0 40 IJAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCN(C(=O)c2ccco2)CC1 9402969 RUYVNRIOJSTTFM-UHFFFAOYSA-N 440.952 4.824 0 40 IJAB COC[C@H](C)n1c(C)cc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c1C 9646537 OUIVYQURYRVDLW-INIZCTEOSA-N 435.549 4.634 0 40 IJAB O=C(NCc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9670131 XSITYDHPNMPEQD-UHFFFAOYSA-N 441.361 4.786 0 40 IJAB O=c1[nH]c(CSc2nnc3n2CCCCC3)nc2scc(-c3ccc(Cl)cc3)c12 9882710 ZVAFCAVWRQUYOA-UHFFFAOYSA-N 443.985 4.915 0 40 IJAB Cc1cccc(Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(Br)ccc32)c1 9935565 JSPNCTLFRWOJPE-UHFFFAOYSA-N 427.342 4.788 0 40 IJAB O=C(Cc1csc(NC(=O)c2ccco2)n1)N[C@H](c1ccc(F)cc1)c1cccs1 10291426 FWPVDGSRDYAQNC-LJQANCHMSA-N 441.509 4.637 0 40 IJAB CCCOc1c(Cl)cc(C(=O)O[C@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1OCC 12254047 UWQDBCCWJPSQFG-FQEVSTJZSA-N 449.906 4.843 0 40 IJAB CCCOc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)N(CC)c2ccccc23)cc1 12411319 ZPHMEQNLOSTUJW-AREMUKBSSA-N 427.504 4.767 0 40 IJAB COc1ccc([C@@H]2[C@H](C(=O)Nc3cccnc3)CCC(=O)N2c2ccc(C)cc2)cc1OC 12516938 ZIPNPWIIEWELGJ-PXDATVDWSA-N 445.519 4.530 0 40 IJAB CCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(Cl)cc1 12546787 IYTNEZWIRIXBNL-UHFFFAOYSA-N 435.977 4.589 0 40 IJAB COc1ccc(-c2nc(CSc3nccn3-c3ccc(Br)cc3)no2)cc1 12742553 AIEYMVIUGTYWQS-UHFFFAOYSA-N 443.326 4.986 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C4CC4)n3C3CC3)cs2)cc1 12750964 KQAUQIOEEIWYNN-UHFFFAOYSA-N 425.583 4.729 0 40 IJAB O=C(CCN1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(N2CCCC2=O)cc1 12759495 OGNSZXZATPDSLK-FQEVSTJZSA-N 434.565 4.589 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)cc1C 12869299 KZFYHZKARBXJQC-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB Cc1cc(C)nc(O[C@@H](C(=O)O)C(OCCC(C)C)(c2ccccc2)c2ccccc2)n1 13143786 LPWBLANPHANKDT-QHCPKHFHSA-N 434.536 4.932 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1 13502390 PGLFQOWMMDUVTQ-XMMPIXPASA-N 428.536 4.622 0 40 IJAB Cc1nc(-c2ccccc2)nc2sc(C(=O)N3CCOCC3)c(OCc3ccccc3)c12 13734965 ULYOLAGDRHOKCV-UHFFFAOYSA-N 445.544 4.718 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15014835 CYTAVBCPFPBOAJ-UHFFFAOYSA-N 431.316 4.559 0 40 IJAB C[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 17099323 KMHYLCRFZNRQDT-GFCCVEGCSA-N 434.945 4.972 0 40 IJAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 17248257 ABNAFSPWAWLNJN-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)c1 19569666 ACMAONHZRGTUFR-JRGCBEDISA-N 446.542 4.505 0 40 IJAB Cc1nc([C@]2(O)CCCN(C(=O)C(C)C)CC2)sc1CCOc1ccc(Cl)cc1 19738725 YFVZHXCIQRFAED-QFIPXVFZSA-N 437.005 4.583 0 40 IJAB CC(C)c1nnc(NC(=O)CC2CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)s1 19748749 VQZUPRRELQZRTE-UHFFFAOYSA-N 440.613 4.741 0 40 IJAB Cc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(C)c(Cl)c4)CC3)C2=O)cc1 20266073 KYOVOKJOYOCSDP-FYJGNVAPSA-N 441.984 4.773 0 40 IJAB CCCCn1nnnc1NCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 22109677 PMXWLZRNXKAADF-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB COc1cccc(-n2ccnc2SCc2nnc(-c3ccc(Br)o3)o2)c1 22133830 GVLPRARLLSHZOZ-UHFFFAOYSA-N 433.287 4.579 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)Cc3csc(-c4ccccn4)n3)n2)c1 22558913 LTOYWWQJOGBXMV-UHFFFAOYSA-N 438.534 4.527 0 40 IJAB COc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2C[C@H](C)C[C@@H](C)C2)c1 22852451 XWRVZWIVFZCVJE-CLCXKQKWSA-N 438.553 4.832 0 40 IJAB Cc1ccc2c(=O)cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)oc2c1 28291269 RGZYQRCBYKWMNC-JOCHJYFZSA-N 432.564 4.966 0 40 IJAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)Cc2ccc(Cl)cc2Cl)cc1 30228597 IIULGRLYAKXESK-UHFFFAOYSA-N 431.319 4.718 0 40 IJAB O=c1c2ccccc2nc(SCc2cc(-c3cccs3)on2)n1Cc1cccnc1 30569436 CKZZMNAASKNMRF-UHFFFAOYSA-N 432.530 4.849 0 40 IJAB CCCCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)cc21 32593474 LUFONDPDWRWPFE-UHFFFAOYSA-N 425.872 4.773 0 40 IJAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4nc(-c5ccccc5)oc4C)C3=O)ccc2c1 32899379 HALBIFXOIDKZJU-AREMUKBSSA-N 441.487 4.779 0 40 IJAB COc1ccc(CN2[C@H](c3cccc(Cl)c3F)Nc3ccccc3S2(=O)=O)cc1 32986936 OHSWYPSLWTYVRD-OAQYLSRUSA-N 432.904 4.803 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N1CCCCCCC1)CC2 38306316 JUDKCNUPDLCOON-XMMPIXPASA-N 428.598 4.506 0 40 IJAB COc1cn(-c2ccccc2)nc1C(=O)NCc1ccc(-c2nc3ccccc3s2)o1 40024677 WCCIFUJWXJTEJZ-UHFFFAOYSA-N 430.489 4.681 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NCc1ccc([C@@H](C)O)cc1 58414764 PEHIPOONIKJTQB-OAHLLOKOSA-N 425.326 4.803 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCc1nc2cc(F)ccc2s1 79095385 IQLLPCLTJKVBOD-UHFFFAOYSA-N 446.910 4.754 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(c2ccc(O)cc2)CC1 97027864 OHODXUSLACPSSY-UHFFFAOYSA-N 429.929 4.594 0 40 IJAB COc1ccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(OC)c(OC)c2)cc1 101192121 TZVNYUAKPNQVII-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB COc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O 106785025 NMAAXGZNNCPWKC-PDGQHHTCSA-N 448.338 4.881 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 113963556 JLMCSTIFLJQHKV-UHFFFAOYSA-N 444.553 4.766 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1 216585881 PPMQZFZNKBJICO-HUVFLSCGSA-N 443.547 4.702 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222509380 MFFIZSJGNXRNKK-YWZLYKJASA-N 440.968 4.518 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc(OC(C)C)c2)cc1 222666646 LEWKCJWLLUIIBX-JCMHNJIXSA-N 436.533 4.954 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 223211300 LMQAFXHJUMCZEZ-MHZLTWQESA-N 442.603 4.931 0 40 IJAB CC(C)C[C@H](NC(=O)[C@@H](C)c1ccc(C[C@H]2CCCC2=O)cc1)c1nnc2ccccn12 223237946 QTLQUXLPEDJJEU-BWAGFHJFSA-N 432.568 4.648 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2C)c(C)c1 223972213 WLNWWLMUDNJGLN-FQEVSTJZSA-N 436.577 4.946 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223977461 KZBJZHRYUGDLOC-QFIPXVFZSA-N 440.952 4.948 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 224662409 PRPHAXVHYGXHQN-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 225387104 CQONJPHXVKZZBU-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 225494003 BHXJLVBVLXDEKH-NFBKMPQASA-N 426.626 4.950 0 40 IJAB CCOC(=O)c1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c(C)c1 225687639 ADRZTGCLINMGPW-IBGZPJMESA-N 428.554 4.769 0 40 IJAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)c3ccccc3-c3ccccc3)CC[C@H]21 257223750 DYRFMCWOYDZUQD-ZONZVBGPSA-N 442.534 4.969 0 40 IJAB CCOc1ccc(COC)cc1CN1CCO[C@H](c2ccc(Nc3ncccc3C)cn2)C1 257279336 OGCYEYCIYPXTHC-VWLOTQADSA-N 448.567 4.647 0 40 IJAB Cn1cc(CCC(=O)N2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c2ccccc21 257307458 SYSGSRLAWZDMOW-AREMUKBSSA-N 449.526 4.658 0 40 IJAB CC(C)Cc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n(C)n1 257329888 XLXZQBGJNBOQMC-SFHVURJKSA-N 440.975 4.871 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCCC2)c1 408675010 FUQHUCIVJUSKSI-UHFFFAOYSA-N 444.597 4.683 0 40 IJAB COc1ccc(OC)c(-c2nc(Nc3cccc(C(F)(F)F)c3)sc2CC(=O)O)c1 408890523 VBFTXXDKBTWGFB-UHFFFAOYSA-N 438.427 5.217 0 40 IJAB O=C1N/C(=C\c2cc(Cl)cc(Br)c2O)C(=O)N1Cc1ccc(Cl)cc1 408931608 NWGFBFONJKOEHO-NSIKDUERSA-N 442.096 4.554 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CCCCC[C@H]2[C@]1(O)C(F)(F)F 408948196 CGHHTNZEWPANMC-BFCNOCSMSA-N 439.261 4.790 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 409004634 PJODWYJCLJJCDK-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 409335389 ZNMWGLXIHOZFDX-UHFFFAOYSA-N 443.326 4.722 0 40 IJAB Cc1ccccc1-c1cc(C(=O)N2CC(=O)Nc3c(F)cccc32)c2cnn(C(C)C)c2n1 541249478 NFMLQVPOKLXFIJ-UHFFFAOYSA-N 443.482 4.726 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccc2[nH]ccc12 643584005 HOTXEUUOTWNKPO-FQEVSTJZSA-N 447.579 4.970 0 40 IJAB CCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccc(C)cc1 1083102836 HIDGNRJVNHGCJC-CMDGGOBGSA-N 438.261 4.675 0 40 IJAB CC1(C(=O)N2CCC[C@@H](Cc3cncc4ccccc34)CC2)CCN(c2ncccn2)CC1 2037845817 LIXREXGNAJOWMC-OAQYLSRUSA-N 443.595 4.503 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccccc2C)c1C 778359 ZJGOCCIUXPOJCJ-UHFFFAOYSA-N 428.535 4.647 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)cc1C 929607 CCSGKZVSLUFPGA-LBPRGKRZSA-N 437.594 4.811 0 40 IJAB CCc1ccc2c(c1)[C@]1(Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN31)C(=O)N2 934751 KQKIOEMMNMQZGY-NVQXNPDNSA-N 425.488 4.606 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4CCCCCC4)ccc3c2=O)c1 1522246 RCALKYDTYRCCOC-HXUWFJFHSA-N 437.536 4.818 0 40 IJAB O=C(Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1)c1ccco1 2930852 DFWDOPKITCDLSW-UHFFFAOYSA-N 440.253 4.923 0 40 IJAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1c(OC)ccc2ccccc12 3102020 POVJSFFVOHYLEQ-XMMPIXPASA-N 430.504 4.952 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1CC(=O)NCCNC(=O)c1cc(Cl)cc(Cl)c1 3228009 RURPSVICCOMWKL-UHFFFAOYSA-N 435.395 4.996 0 40 IJAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4Cl)c(=O)n3n2)cc1 3649001 FVXWHRIYJOEVHE-RGEXLXHISA-N 425.941 4.588 0 40 IJAB O=S(=O)(Nc1ccc(Br)c(Br)c1)c1ccc(Cl)cc1 3991763 OIZGKVGNTIEUPY-UHFFFAOYSA-N 425.529 4.666 0 40 IJAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC[C@@H]1CO 4029084 PUWRAXNZOZMMTO-METQABKXSA-N 435.649 4.793 0 40 IJAB biogenic CC[C@H](C)COC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 9678821 QVVAWWQCKYLLLL-MBSDFSHPSA-N 434.536 4.932 0 40 IJAB CCCc1ccc(-c2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2C)cc1 9963011 ZBYAZFAXZDJNLN-UHFFFAOYSA-N 444.582 4.678 0 40 IJAB COc1ccc(C(=O)Nc2c(C(=O)Nc3cc(OC)ccc3OC)oc3ccccc23)cc1 10246500 HCDVPAFKWXTVEM-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2cccc(C)c2)cc1NC(C)=O 12557098 LNPGKNQPJFVHJA-UHFFFAOYSA-N 426.494 4.555 0 40 IJAB C[C@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)c1nnc(-c2cccs2)o1 12587275 SJWBWXQDKYAQOE-QMMMGPOBSA-N 439.353 4.931 0 40 IJAB C[C@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2 12862230 VKKMTCXARHFRGL-KXBFYZLASA-N 433.533 4.707 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1sc(-c2ccccc2)nc1C 12901344 XCBASXIKNCJBFD-UHFFFAOYSA-N 444.354 4.558 0 40 IJAB CC(C)(C)NC(=O)CSc1nc2ccccc2n1CC(=O)Nc1cccc2ccccc12 13082937 KLCMNKMFUXTOBA-UHFFFAOYSA-N 446.576 4.835 0 40 IJAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1 13129009 JKKVPQGVWUDGCR-UHFFFAOYSA-N 443.543 4.904 0 40 IJAB COc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1c(C)noc1C 13130159 ILKJCYDOOPBPKF-UHFFFAOYSA-N 435.568 4.633 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccccc1 13141254 RPISHLLUFPABCE-UHFFFAOYSA-N 438.940 4.648 0 40 IJAB Fc1cccc(-c2cc3nc4c(c(N5CCN(c6ccccc6)CC5)n3n2)CCCC4)c1 13562824 CCYVISZVDWOPNY-UHFFFAOYSA-N 427.527 4.741 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)c(C)c3)cc2)cc1C 13992377 DDHRJPSJUPMILP-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 14739388 CNFCPRFHLFLXKH-UHFFFAOYSA-N 434.989 4.811 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)CC1 16024769 BEXNRMBMXUNHOC-UHFFFAOYSA-N 435.138 4.666 0 40 IJAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc(C(=O)O)c1 17095160 QXQRRCSAJQLYMY-PKNBQFBNSA-N 426.881 4.825 0 40 IJAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C2CC2)cc1 18965102 QGCGISGAJNXCCU-OAHLLOKOSA-N 435.549 4.689 0 40 IJAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CCCCC2)C1 19447244 MMGXXKZQWKDVMT-MUUNZHRXSA-N 447.623 4.862 0 40 IJAB Cc1ncccc1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)C1 19582851 QPWSMWKTBPIOKW-HHXXYDBFSA-N 449.521 4.724 0 40 IJAB COCCC(=O)N1CCCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 19593158 XBBZLGBPTCHNIS-OAQYLSRUSA-N 435.503 4.511 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccccc3)c(Cl)c2)cc1 20106002 OBRPPSLRJXNSNK-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)c1 20766140 IAOQUVUCZWDGNC-UHFFFAOYSA-N 448.544 4.591 0 40 IJAB COCCn1c(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)nc2ccccc21 21275161 ALCDOWKXRJFGLD-UHFFFAOYSA-N 447.520 4.988 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2cc(-c3ccco3)nc3onc(C)c23)c(OC)c1 23313278 FMTWCINFTIABSF-IBGZPJMESA-N 433.464 4.786 0 40 IJAB CC(=O)N[C@@H](CC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccccc1 24637947 LDWQDDAMALRTAH-QFIPXVFZSA-N 435.911 4.798 0 40 IJAB O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NC[C@@H](c1cccs1)N1CCOCC1 27146144 UAOQGHWYTOODRG-MURVUTHMSA-N 448.588 4.530 0 40 IJAB COc1cccc(-c2ccc(SCc3nc(-c4ccc(OC)c(OC)c4)no3)nn2)c1 33262479 APUJUJFZZWIUNZ-UHFFFAOYSA-N 436.493 4.512 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(F)c(Cl)c1 35290864 DMPMFUPXGFCKSL-SFHVURJKSA-N 446.935 4.633 0 40 IJAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)N(C)Cc3ccco3)o2)cc1 36874439 VFQHNLOKRKTWFH-UHFFFAOYSA-N 430.460 4.725 0 40 IJAB CCN1C(=O)/C(=C/c2cn(CCOc3ccc(OC(C)C)cc3)c3ccccc23)NC1=S 39556307 UFBYGDFLFAAXPM-JCMHNJIXSA-N 449.576 4.585 0 40 IJAB CCCN([C@@H](C)c1ccccc1Br)S(=O)(=O)c1ccc(NC(C)=O)cc1 40123008 QYCAEOCBSQBSEZ-AWEZNQCLSA-N 439.375 4.569 0 40 IJAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C3CC3)[C@H]3CCc4ccccc43)nc12 40155486 IGGZIFQPYBPSIW-NRFANRHFSA-N 445.592 4.700 0 40 IJAB O=C(N[C@H](Cc1cccc2cc[nH]c12)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320816 MQRCRFONZFKBEI-HSZRJFAPSA-N 426.472 4.702 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 56908027 PMBBRDCMILSCKU-UHFFFAOYSA-N 443.473 4.862 0 40 IJAB CC(C)c1c(C(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)cnn1-c1ccc(F)cc1 58161793 GQLGKQFOLGCJCZ-UHFFFAOYSA-N 444.551 4.512 0 40 IJAB COCCCn1c(C)cc(C(=O)CN2C(C)=N[C@@H](Cc3c[nH]c4ccccc34)[C@@H]2C)c1C 70503707 FPJRAOJSVAYQHH-DFBJGRDBSA-N 434.584 4.539 0 40 IJAB Cc1ccc(C)c(N2CCN(C(=O)c3sc(Nc4ccc(Cl)cn4)nc3C)CC2)c1 71326439 LNEYRTHXILUYCH-UHFFFAOYSA-N 441.988 4.823 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN2C(=O)c2[nH]nc3c2CCCCC3)n1 72372594 ZMPXATUZJPSPSR-QFIPXVFZSA-N 430.556 4.806 0 40 IJAB O=C(Nc1ccc2cc[nH]c2c1)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2 72401224 CKGQXHUMUFHAOR-HYBUGGRVSA-N 443.547 4.838 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 77101162 UOUJHDQJORWEOT-UHFFFAOYSA-N 429.442 4.897 0 40 IJAB O=C(N[C@@H](CCc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749200 JSQRFDWFUHWLOE-QHCPKHFHSA-N 437.442 4.889 0 40 IJAB COCc1nc(NCc2nnc(C3CC3)n2C2CC2)c2c(-c3ccccc3)csc2n1 95941771 RFFVOTVWOCSUJF-UHFFFAOYSA-N 432.553 4.921 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(NCc2csc(COc3ccc(C)cc3)n2)c1 95946958 LTZVFRDHUCTNOK-UHFFFAOYSA-N 445.610 4.673 0 40 IJAB C[C@H]1CC[C@H](Cc2nc(C(C)(C)S(=O)(=O)c3ccc(Br)cc3)no2)C1 97141557 MRFVEBXRLHTZPX-STQMWFEESA-N 427.364 4.520 0 40 IJAB COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1 98071665 NZYHTINYJWXDPQ-UHFFFAOYSA-N 444.656 4.931 0 40 IJAB O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Cl)cc1Cl 102083496 MIUNNSDNXBZMPS-SLSXCVKXSA-N 447.362 4.545 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 108897443 YXQMNNQGQZIRQX-OBUYZQBDSA-N 447.000 4.624 0 40 IJAB CCOC(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Br)c1C 218856512 MTFKWTDBYPHYLE-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 223549529 OXXKNNUDJXRDGD-NRFANRHFSA-N 426.626 4.686 0 40 IJAB CC[C@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccccc1 224427635 SIODIEGISMNVLU-DEOSSOPVSA-N 436.577 4.697 0 40 IJAB CCCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 225198932 DXTNKRSZDVSSGT-MOHJPFBDSA-N 448.588 4.975 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 225348506 UIJDYUBEQRQADA-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225445628 DTXLRRWVMPDAST-JOCHJYFZSA-N 445.003 4.712 0 40 IJAB Cc1cccnc1Nc1cccc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 257233667 GQEDJQALTRTEJC-LJQANCHMSA-N 425.536 4.959 0 40 IJAB O=S(=O)(c1ccccc1Cl)N1CCC(c2ccc(Cc3ccccc3)cn2)CC1 257274796 NMRRHCAECQMFEA-UHFFFAOYSA-N 426.969 4.894 0 40 IJAB O=C(N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1)C1(c2cccc(F)c2)CCCC1 257275204 NOIMICNOPPSZGD-NRFANRHFSA-N 432.539 4.903 0 40 IJAB CCCOc1ccc(C(=O)O)cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1 257317724 VKWSLWPXOALSOH-WMTXJRDZSA-N 429.488 4.800 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc23)C1 257327852 XDAGNGXYSVCENT-JOCHJYFZSA-N 443.591 4.552 0 40 IJAB C[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](OP(=O)(N4CC4)N4CC4)CC[C@H]32)CC1=O 299811003 DACUNLDRGUVBLL-LURFLNFASA-N 434.561 4.969 0 40 IJAB CCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(Br)cc2)cc1OC 408569033 YERVXTMDNITJKQ-VZUCSPMQSA-N 433.298 4.686 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 408660611 BEPLDPUCDBPTRE-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)C1=O 409216034 DJHOCWQHLOTSIZ-LFIBNONCSA-N 441.933 4.517 0 40 IJAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCC(F)(F)F)CC2)C1 643570387 CIMCMIVOEPTBNK-UHFFFAOYSA-N 426.523 4.675 0 40 IJAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)N1CC[C@]2(C1)C(=O)Nc1ccccc12 681783018 COXVUTJTOTYDEP-YDIRPFNVSA-N 449.554 4.589 0 40 IJAB CC1CCN(Cc2ccc(NC(=O)[C@@](C)(O)c3ccc(F)c(Br)c3)cc2)CC1 1136279500 FAEBOKRCIPBGDK-QFIPXVFZSA-N 449.364 4.666 0 40 IJAB COc1ccc2c(c1)[C@H]1O[C@@H](CCc3ccc(F)c(F)c3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 2037872914 YJSOPUHWZKWIRU-HBCLNWRISA-N 432.463 4.924 0 40 IJAB Cc1ccc(O)c(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)c1 1017061 ADWRDHPKAVTSKL-JTQLQIEISA-N 429.108 4.632 0 40 IJAB COc1ccccc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCCC1)c1cccs1 1365854 OZZFAFJFVVNNJF-SFHVURJKSA-N 440.487 4.842 0 40 IJAB COc1c(Br)ccc2c1sc1ncnc(NCCc3ccc(O)cc3)c12 1512576 BTRVSOYDXBKSIN-UHFFFAOYSA-N 430.327 4.976 0 40 IJAB CCC[C@@H]1Cc2c(sc3nc(SCC(=O)Nc4ccc(C)cc4)nc(N)c23)CO1 2239026 IKRFZFXFKNOYKW-CQSZACIVSA-N 428.583 4.554 0 40 IJAB COc1ccc(-c2ccnc(SCc3nc4c5c6c(sc5ncn4n3)CCC6)n2)cc1 2788900 GUGAZWPJJFZKJH-UHFFFAOYSA-N 446.561 4.586 0 40 IJAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N3CCCCCC3)cc12 3265194 NPAZXTLLBFYLPW-UHFFFAOYSA-N 431.945 4.608 0 40 IJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 3333145 CAQXRVNNYSGBAR-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB NC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc2c1CCCCCCCCCC2 8456225 BVGGTJJWFYUXAB-PDWMJMLSSA-N 446.613 4.752 0 40 IJAB Cc1coc2cc3oc(=O)c(CCC(=O)NCC4(CC(=O)O)CCCCC4)c(C)c3cc12 8764314 CSEPBLNLFGHQLM-UHFFFAOYSA-N 439.508 4.630 0 40 IJAB biogenic COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)cc3C)cs2)c1 8851097 GQSBSDWBMNKPHB-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1 9169498 HSZBFTOGYCUKMY-UHFFFAOYSA-N 444.597 4.902 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)[nH]2)cc1 9261678 RNGLYFOUSIAGNQ-UHFFFAOYSA-N 447.358 4.590 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c(C)c1 9283326 ZGVUSQBMUMZXDK-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3ccc(CN4CCCC4=O)cc3)ccc2OC)cc1 9337043 PAPPQCZXUMOBOC-UHFFFAOYSA-N 430.504 4.746 0 40 IJAB O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Br)cc1 9403958 UJZJGYSRASZPPX-UHFFFAOYSA-N 446.351 4.922 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 9487196 WGTIQMJBZMCVKS-QFIPXVFZSA-N 430.435 4.784 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 9517624 BJXVISIXWZTDQL-UHFFFAOYSA-N 430.320 4.853 0 40 IJAB O=C(c1ccc2nc(-n3cccc3)sc2c1)N1CCC(O)(c2ccc(Cl)cc2)CC1 9531896 HPDUCZFKPPYAHM-UHFFFAOYSA-N 437.952 4.864 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2ccc3nc(C)sc3c2)c1 9613519 ICHJWLGIWRUQIH-UHFFFAOYSA-N 448.639 4.753 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)Cc4cccc(F)c4)C3)cc2n1 12220357 VFIQWVKQURQMMC-INIZCTEOSA-N 448.464 4.959 0 40 IJAB Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(N5CCCCC5)nc4)cc3)nc12 12544515 JTLSHVHMPWFENL-UHFFFAOYSA-N 441.535 4.859 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)c1 12559938 WQHPIFJFRAUSIA-AWEZNQCLSA-N 439.512 4.639 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(OC)cc3)c3ccccc3C2=O)cc1 12603253 NKMPNTWVOAGTLT-KQWNVCNZSA-N 442.471 4.512 0 40 IJAB Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1 12630326 WLCKCZRHLPCDJY-UHFFFAOYSA-N 428.583 4.815 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1c[nH]c2ccccc12 12631797 HCUISSVWLLUVKT-KRWDZBQOSA-N 436.512 4.720 0 40 IJAB COc1ccc2nc(NC(=O)CSc3nc(C)nc4sc(C)c(C)c34)sc2c1 12636671 ADBSXXHNZVAUHV-UHFFFAOYSA-N 430.580 4.966 0 40 IJAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(Cl)c(OC)cc2OC)cc1 12914638 PAUAXZYLYGVPJC-HXUWFJFHSA-N 432.948 4.922 0 40 IJAB Cc1ccc(-n2ncc3c(SCC(=O)c4ccccc4Br)ncnc32)cc1 13811056 PLIAWTJEFLGEMT-UHFFFAOYSA-N 439.338 4.861 0 40 IJAB COc1cc(-c2nnc(NC(=O)c3cccc(Oc4ccccc4)c3)o2)cc(OC)c1OC 15391376 ZJWIBYDFVMBSMR-UHFFFAOYSA-N 447.447 4.807 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1Cl 15840620 ZXCCZDQVIGAZHL-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC(=O)Nc1cccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)c1 15880731 DOVZIUIQHLGQSX-UHFFFAOYSA-N 443.916 4.580 0 40 IJAB O=c1oc2ccccc2cc1-c1csc(SCCCn2c(=O)[nH]c3ccccc32)n1 16525680 QCENYIBCSFFNOK-UHFFFAOYSA-N 435.530 4.742 0 40 IJAB O=C(COc1ccc(F)cc1Cl)Nc1ccnn1Cc1ccc(C(F)(F)F)cc1 16700746 KZPZRRRCZHOQFZ-UHFFFAOYSA-N 427.785 4.760 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3cc(C)n(Cc4cccc(C)c4)n3)cc(C)nc21 17097073 FNBWVLSHCYTXHI-UHFFFAOYSA-N 430.556 4.962 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 17987767 XXQCUJZVTCHZED-FSPWUOQZSA-N 426.900 4.527 0 40 IJAB COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2sccc2C)C1 19238619 SVWNNNQRULKZAG-NTKDMRAZSA-N 435.593 4.843 0 40 IJAB CNC(=O)c1ccc(-c2cc(C)nc([C@H]3CCCN3Cc3cn(C)c4ccccc34)c2)cn1 19690925 LUJRBXYPZNCZAE-AREMUKBSSA-N 439.563 4.640 0 40 IJAB COc1cc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC(C)CC3)c2cc1OC 20381300 LWJIPMYFWMFNHE-UHFFFAOYSA-N 440.565 4.630 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c(C)c1 20450735 PZPBIFRQEJBUOU-FQEVSTJZSA-N 428.598 4.523 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)OCc1cc(-c2ccc3c(c2)OCCO3)on1 22769112 LPHSKQZIVWFYPQ-UHFFFAOYSA-N 436.247 4.542 0 40 IJAB CCCn1c(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)nc2ccccc21 23258730 DFIRGHBBQYUFSM-UHFFFAOYSA-N 437.503 4.706 0 40 IJAB COc1ccccc1-c1cc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)on1 26234568 BLNFFWFFPBUXCM-UHFFFAOYSA-N 445.500 4.994 0 40 IJAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)Nc3ccccc3C(=O)NC3CC3)cc2)o1 26998026 WSPLXQYMYDDFEY-UHFFFAOYSA-N 438.487 4.857 0 40 IJAB COc1cc(C(=O)N(Cc2c(F)cccc2Cl)c2ccccn2)cc(OC)c1OC 28289648 RDJWOULSGDUNEU-UHFFFAOYSA-N 430.863 4.747 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccccc1 30867500 NTAGXGBMWBDOST-NRFANRHFSA-N 428.941 4.539 0 40 IJAB CCc1cc2c(CN3CCN([C@@H](C)c4nc5ccccc5s4)CC3)cc(=O)oc2cc1O 32759554 JELFTJCTKBIQNF-INIZCTEOSA-N 449.576 4.550 0 40 IJAB CCOC(=O)c1c(NC(=O)c2oc3c(Cl)cccc3c2C)sc(C(=O)NC)c1C 32842538 FCVNBJVPCQERMK-UHFFFAOYSA-N 434.901 4.553 0 40 IJAB Cc1cc(SCC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)nc2ccccc12 32910629 BNWMQXJOEHBIEI-UHFFFAOYSA-N 447.541 4.601 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 38753595 FGORFOHFXAPUMR-AWEZNQCLSA-N 447.969 4.655 0 40 IJAB O=C(NC1(C(=O)O)CCN(c2ccccc2)CC1)OCC1c2ccccc2-c2ccccc21 39927910 VPJKOYSEQREAEK-UHFFFAOYSA-N 442.515 4.649 0 40 IJAB O=C(NCc1cccc2ccccc12)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 43990863 FFXFQVRSYCHPBR-UHFFFAOYSA-N 441.531 4.938 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(Cl)c2)cc1 46078893 FRPUWUUNDWCABV-UHFFFAOYSA-N 448.906 4.972 0 40 IJAB Cn1c2c(sc1=O)[C@H](c1ccccc1F)CC(=O)N2c1ccc(OC(F)(F)F)cc1 49549397 AWWCRZRLRSHZNE-AWEZNQCLSA-N 438.402 4.685 0 40 IJAB CCc1cc(=O)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(-c2cccc(Cl)c2)n1 57527828 AWBGYMISKKKFRZ-UHFFFAOYSA-N 435.833 4.784 0 40 IJAB Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1 65476614 WCCVAEBGUIKQAX-UHFFFAOYSA-N 432.421 4.898 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)NCc3sc(-c4cccs4)nc3C)[nH]n2)c1 90592715 MCJBSEHFZKVEMZ-UHFFFAOYSA-N 440.550 4.517 0 40 IJAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)O[C@@H]1CCCc2ccc(Br)cc21 95466575 MMEUIKXKMUHDBI-LJQANCHMSA-N 441.325 4.629 0 40 IJAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(C)cc3)C2)c(OC)c1 95945249 WAIDPORTWCVFLU-HSZRJFAPSA-N 436.533 4.552 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cs1)c1ccccc1F 98002332 CHGHJQUTOXRHJF-LICLKQGHSA-N 441.871 4.965 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 104748335 LSHIRHUDKAJAGG-XHRGMSINSA-N 436.621 4.958 0 40 IJAB CC1(C)O[C@H]2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C[C@@H](O)[C@H]2O1 149985749 HZWCKFPVWSCREB-UODIDJSMSA-N 428.528 4.816 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OC 215268348 JUSSSYVQIWJVTQ-FBCYGCLPSA-N 447.896 4.713 0 40 IJAB O=C(CSCc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 216463011 FIYISKDGYDBZFC-UHFFFAOYSA-N 434.580 4.993 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1 222943089 RGVROTQJBPOXRD-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB Cc1cccc(C(=O)N2CCCc3cc(C(=O)Nc4ccc5c(c4)OCCO5)ccc32)c1 223084294 UYGJUHDMDXCAKH-UHFFFAOYSA-N 428.488 4.612 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 223357111 JUTUILWGOKBBIH-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1cccnc1)c1ccccc1 223419361 AJVKPUQVVNSHRM-HSZRJFAPSA-N 435.955 4.777 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224447440 BVWBKNVQFDAJLY-UHFFFAOYSA-N 446.931 4.942 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 224554109 BZDYBQPBOQTBLO-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 225127202 ISTIFCPYXVQCSB-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225350235 QMQBZZFXJXIUOB-UXHICEINSA-N 442.625 4.818 0 40 IJAB Cc1cc(OCC(=O)Nc2cc(Br)c3nc(N)sc3c2)cc(C)c1Cl 226312367 XJCPXGPHZATXEX-UHFFFAOYSA-N 440.750 4.929 0 40 IJAB COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@@H]32)cc1 257231943 GIULJJZSHKSWJA-QIGHUWCUSA-N 429.564 4.671 0 40 IJAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccc(C(=O)O)cc4)CC[C@@H]3O[C@H]21 257286838 PNHJFEJOXQHHEI-LCKKVJLRSA-N 437.536 4.533 0 40 IJAB CN(CCCc1nc(N2CCC[C@H]2c2cccc(F)c2)ncc1C(=O)O)c1ccccc1 257306087 SSVKZTDODCLQOQ-QHCPKHFHSA-N 434.515 4.724 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)[C@H]3CC(=O)Nc4ccccc43)C2)n1 257306235 STJWIMAKOUQDPQ-REWPJTCUSA-N 425.532 4.889 0 40 IJAB COc1cccc(-c2ccc3nc([C@H]4CCCN(C(=O)c5ccccc5F)C4)nn3c2)c1 306125511 CSWDUVWBHLNBTP-IBGZPJMESA-N 430.483 4.564 0 40 IJAB COc1cc(C(=O)Nc2ccc(Br)cc2C)cc(Br)c1OC 408558703 VHTLLMBFPWMZPT-UHFFFAOYSA-N 429.108 4.790 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408676216 AMDGEHDKCGAXSQ-IQGAEYHTSA-N 443.330 4.582 0 40 IJAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1 409157473 VRBCSAWQGPQJNM-ZHZULCJRSA-N 440.521 4.549 0 40 IJAB CCCNC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 409209495 FXKUZSOOZAKJRH-SXGWCWSVSA-N 439.320 4.816 0 40 IJAB COC(=O)c1cc(C)nc2nc(SCc3csc(C4CCCCC4)n3)nc(O)c12 524467508 XFPWOISGQKGIAJ-UHFFFAOYSA-N 430.555 4.622 0 40 IJAB Cc1noc(C)c1CN1CC[C@@]12CCCN(C(=O)c1ccc(Oc3ccccc3)cc1)C2 585101766 DZOKGEHJSIDWEV-AREMUKBSSA-N 431.536 4.964 0 40 IJAB COc1ccc(CC(=O)N2CCOCCOc3ccc(C)cc3Cc3cccc(c3)C2)cc1 643573223 WEZMYFXRLUTVOO-UHFFFAOYSA-N 445.559 4.575 0 40 IJAB O=C(CCOc1cccc(F)c1)NCc1c(-c2ccc(F)cc2)nc2ccc(F)cn12 1517510380 OECCPMAVRZSLBM-UHFFFAOYSA-N 425.410 4.504 0 40 IJAB O=C(c1ccnc(-c2cncnc2)c1)N1[C@H]2CC[C@H]1CC(Cc1ccc3cnccc3c1)C2 2037846176 TZBRRLZTOJPUOU-DQEYMECFSA-N 435.531 4.713 0 40 IJAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1CCCc2ccccc21 933835 ZMHUDEGZRMTUFQ-UHFFFAOYSA-N 444.560 4.619 0 40 IJAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 1380062 FDNCJEPSEDYOFE-JOCHJYFZSA-N 436.533 4.991 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CCC2 1896133 WCHXDUDTBAWQCO-UHFFFAOYSA-N 447.607 4.766 0 40 IJAB CCCOC(=O)c1ccc(N2COc3c(cc4c5c(c(=O)oc4c3C)CCCC5)C2)cc1 2117339 RAHCYEDGLHRDEB-UHFFFAOYSA-N 433.504 4.904 0 40 IJAB biogenic CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12 2148693 UNZSZOBGCCIVEG-SFHVURJKSA-N 431.529 4.899 0 40 IJAB biogenic COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccccc1 2198213 BHZGLRSSVXANIU-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB O=c1[nH]c(CSc2nnc(Nc3ccccc3F)s2)nc2sc3c(c12)CCCC3 2632388 RBNWPVJEAPGKFY-UHFFFAOYSA-N 445.570 4.890 0 40 IJAB Cc1ccccc1Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)ccc21 2691762 SBIVWPFJJARJAG-UHFFFAOYSA-N 441.911 4.984 0 40 IJAB Cc1ccc(C(=O)[C@@H]2Sc3nnc(C(F)(F)F)n3N[C@H]2c2ccc(Cl)cc2)cc1 3258156 SRKWPRWSDGVEGZ-GOEBONIOSA-N 438.862 4.901 0 40 IJAB COc1ccc(OC)c(NC(=O)Cn2c(COc3ccc(C)cc3)nc3ccccc32)c1 3345866 PHXPCEHNMWTYNN-UHFFFAOYSA-N 431.492 4.580 0 40 IJAB COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccc3c(c1)OCO3)oc1ccccc12 3369132 DIXMRLGENRWHFP-VQHVLOKHSA-N 445.427 4.518 0 40 IJAB CCOCCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 4160791 FRZNPUCFVYMOQV-UHFFFAOYSA-N 429.630 4.581 0 40 IJAB c1ccc([C@H]2OC[C@@H]([C@H]3O[C@@H](c4ccccc4)O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]43)O2)cc1 4403248 YZYKMYZMAYASBX-UBFNPNKOSA-N 446.499 4.698 0 40 IJAB O=c1cc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)c2ccccc2[nH]1 8685416 IDNXUYUSAUIOAG-UHFFFAOYSA-N 440.528 4.980 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(CC)cc3)sc2c1 8903292 UZNRWPYAJQQNTJ-UHFFFAOYSA-N 441.578 4.942 0 40 IJAB COc1ccccc1OCC(=O)N(Cc1nc(-c2cccc(C)c2)no1)C1CCCCC1 9031565 GGRUULWUHSXQLA-UHFFFAOYSA-N 435.524 4.794 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12 9114656 AYAFRAWJLWWCNY-ZEQKJWHPSA-N 425.536 4.505 0 40 IJAB CN(C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21)C1CCCCC1 9152318 VODCGHOADAMLKN-UHFFFAOYSA-N 442.556 4.545 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)c(C)c1 9349141 ODGZAUZXJGFEFY-UHFFFAOYSA-N 437.565 4.731 0 40 IJAB COc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 9545431 DKQUUPZNXBBBCN-UHFFFAOYSA-N 428.847 4.758 0 40 IJAB CCOc1ccc(-c2nc(NC(=O)c3ccc4c(c3)nc(C)c(=O)n4CC)sc2C)cc1 9703796 FJLVKYONEMSOSM-UHFFFAOYSA-N 448.548 4.808 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1 10220781 QQYHDWVKSOEOTA-UHFFFAOYSA-N 426.563 4.759 0 40 IJAB COc1cc(C(=O)N(C(=O)N2CCCCC2)c2ccc(Cl)cc2)cc(OC)c1OC 10254553 JFRZTERNEHCBHV-UHFFFAOYSA-N 432.904 4.619 0 40 IJAB COc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCCCC2)c1 11667452 HDEDKVHIFVHXQT-UHFFFAOYSA-N 439.581 4.619 0 40 IJAB COc1ccc(C[C@H](C)NC(=O)C(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1OC 12401815 MLBCOIVRWNHKQS-KRWDZBQOSA-N 442.515 4.782 0 40 IJAB O=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2 12499964 UMUGWHYRLTXCTC-UHFFFAOYSA-N 432.033 4.834 0 40 IJAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccco2)c1 13025810 CGHVAZYAVURYGV-JOCHJYFZSA-N 438.549 4.792 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 13063538 KJQGKCIDFFJGAL-IRXDYDNUSA-N 443.927 4.548 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc1 14154254 YUHILSVSMOSIMR-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CCn3cnc4sc(C)c(C)c4c3=O)n2)s1 14236762 MMUCJQGAPTXIIG-UHFFFAOYSA-N 430.580 4.597 0 40 IJAB Cc1cccc(OCc2nnc(SCc3cc(=O)c4cc(Cl)ccc4[nH]3)n2C)c1C 15865339 VPXBEYZUMSWFJE-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB Cc1ccsc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)c1csnn1)c1ccccc1 15936117 XIQWPJALJKQGPW-FQEVSTJZSA-N 448.573 4.613 0 40 IJAB CCCN(Cc1ccc(OCC)c(OCC)c1)C[C@@H](O)COCc1ccccc1Cl 16043574 PFEXWQNZPWYETR-OAQYLSRUSA-N 435.992 4.927 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1 16321477 ICHULVMWVFVEII-UHFFFAOYSA-N 426.567 4.679 0 40 IJAB Cc1cccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)c(C)n3)o2)c1 16349854 XPZWZNZKOJHNLE-UHFFFAOYSA-N 430.327 4.848 0 40 IJAB Cc1ccc(Nc2nc(N)nc(CSc3nc(C)nc4sc5c(c34)CCC5)n2)cc1 16678037 QSWRCTFWQQIGNG-UHFFFAOYSA-N 435.582 4.600 0 40 IJAB COc1ccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(OC)c2)CN3C(=O)C(C)(C)C)cc1 19081622 CGPKGHNLVRBRPY-UBFVSLLYSA-N 436.596 4.566 0 40 IJAB O=C([C@@H]1CC=CCC1)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373277 BZSGHWCBCWUDBE-TZIWHRDSSA-N 425.536 4.954 0 40 IJAB O=C(c1cccc2ncccc12)N1CC[C@@H](c2ccc3c(NCc4ccccc4)n[nH]c3n2)C1 19704978 MXXBXEYKMVWLOQ-LJQANCHMSA-N 448.530 4.748 0 40 IJAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2ccccc2OC)cc1OCC 22072143 VZHAURKJJQBQLY-UHFFFAOYSA-N 435.524 4.795 0 40 IJAB Cc1ccc(N2CCC[C@@H](C(=O)NCc3nc(-c4ccc(Cl)cc4Cl)no3)C2)cc1 22255981 XKDMVCQTPJKFFJ-OAHLLOKOSA-N 445.350 4.885 0 40 IJAB C[C@H](NC(=O)C1CCCCC1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23181459 KTDAXBSSWSYASF-FDDCHVKYSA-N 429.605 4.836 0 40 IJAB Cc1ccc2nc(CSc3nnc(COc4ccccc4)n3CCC(C)C)cc(=O)n2c1 23820033 VHECRCWJSVZSMZ-UHFFFAOYSA-N 449.580 4.512 0 40 IJAB O=C(c1c(Cl)nc2sccn12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25326165 KMRLAEDGWNPRIZ-UHFFFAOYSA-N 436.968 4.597 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)Cc4ccc(OC)cc4)c3)no2)cc1 28221856 IFBQEIJENNPCAQ-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB COc1ccc(C[C@H](NC(=O)Cc2c(C)nn(CC(C)C)c2C)c2ccc(OC)cc2)cc1 32768807 RJKHFVYIVPWGTC-SANMLTNESA-N 449.595 4.816 0 40 IJAB CCN1CCN(Cc2ccc(-c3cc4c(N[C@@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1 33196300 OONFNUWBHFSNBT-FQEVSTJZSA-N 440.595 4.936 0 40 IJAB in-vitro COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc(OC)c1OC 34955330 ZPINJJOPURFFNV-DQEHQXCCSA-N 432.513 4.823 0 40 IJAB biogenic,in-vitro CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[C@H](OCC(F)(F)F)c1ccccc1 48343438 LRDBAHVOEHDCDQ-QGZVFWFLSA-N 449.256 4.711 0 40 IJAB COc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)cc1Cl 67293075 DEJOZPYUXFGOCJ-ZLXSMEDCSA-N 447.318 4.889 0 40 IJAB Cc1cn2c(CN(C)CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)c(C)nc2s1 89702083 PSVBGEHDTFLSTO-OAQYLSRUSA-N 442.585 4.551 0 40 IJAB CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1 101182152 WETDZGATNOLJMJ-BDTNDASRSA-N 434.492 4.599 0 40 IJAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@H]2C1=O 102723825 UZHWSKWLWRXIMO-YPAWHYETSA-N 436.870 4.839 0 40 IJAB COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(O)=C32)c(OC)c1 102736144 HEFZQNHGJHJKDW-LRTDBIEQSA-N 436.443 4.855 0 40 IJAB COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1NC(=O)c1ccc(Cl)cc1 108195710 IMHVLXPFUXGJDU-UHFFFAOYSA-N 448.972 4.770 0 40 IJAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 223119282 FFNZSOVBIJDQSN-VWLOTQADSA-N 434.967 4.925 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 223226914 OANXBECSHLJHQQ-IBGZPJMESA-N 430.976 4.669 0 40 IJAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223489795 ATWMCFPLVZLJGC-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(OC(C)C)c2)c1 224124999 GVYFRPBJWMKPSM-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB Cc1cc(C(=O)N[C@@H](C)CCc2ccccc2)ccc1N(C)S(=O)(=O)c1ccccc1 224200056 CVPPBEDPJFOTIK-FQEVSTJZSA-N 436.577 4.571 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224764719 LYJOWFDUGXMHPN-AREMUKBSSA-N 444.575 4.539 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1cccc(Cl)c1 224847486 RAUWFRGBVYCQAZ-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3cc(C)ccc3C(C)C)n2)cc1 225005802 NRMUPSAGDXJOAJ-SFHVURJKSA-N 437.540 4.993 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 225274701 JFBKWJOHQUBAFZ-HSZRJFAPSA-N 428.548 4.662 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@H](Cc2cccc3cnccc23)CC1 257325467 WTAHSCNVBLVTBM-QFIPXVFZSA-N 443.591 4.552 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257342138 ZNFLAMYILHWVAP-OAQYLSRUSA-N 448.954 4.669 0 40 IJAB CCOc1ccc(-c2cc(C(=O)Nc3ccccc3-c3cn4c(n3)SCC4)n(C)n2)cc1 390827324 GCGBHCUZNFTHPQ-UHFFFAOYSA-N 445.548 4.707 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3O)nnc2-c2ccccc2O)c(C)c1 408542283 IEBNSEZQAZFCIK-UHFFFAOYSA-N 446.532 4.693 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)N1CCCC1 408594413 RMXPYSLCZYOHEH-UHFFFAOYSA-N 447.866 4.787 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1-c1ccc(Br)cc1 409163476 SBAWKAAOOWBIIC-UHFFFAOYSA-N 449.349 4.906 0 40 IJAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1C(C)C 409209990 KEMLJEWFMLOLPY-SDLDRHLBSA-N 430.570 4.564 0 40 IJAB O=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)Nc1ccccc1Br 409338092 CXWVWGPXTWBPDG-CGVLLOTDSA-N 443.322 4.680 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCC(c2nc(-c3cccc4ccccc34)no2)CC1 1247653140 VLUPNYXKLPLCGF-UHFFFAOYSA-N 437.496 4.597 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 829949 RWSOEFNPTPZOEQ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2cccc(C)c2)c1C 871395 ABGIDQKMZWYIDL-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB CN(C)CCSCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 2049839 MJHJZMVBSGYNDO-UHFFFAOYSA-N 446.407 4.720 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1OC 2253936 HGNUEJHNYAKQGS-DHIUTWEWSA-N 444.516 4.570 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1-c1ccccc1 3442886 RTXIYLGGGGGVEB-UHFFFAOYSA-N 437.927 4.525 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CCC[C@@H](C)C1 8434832 SFKBXQJNPAPIKF-OMXAPOSASA-N 427.328 4.752 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1cccc(C(F)(F)F)c1 8880309 OXCDJFCVFXVGFE-HXUWFJFHSA-N 445.441 4.855 0 40 IJAB CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 8899966 SCOMKRGTYVHVJI-UHFFFAOYSA-N 438.578 4.789 0 40 IJAB CCc1ccc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc1 9254483 FVFJZZAMXZLVKQ-UHFFFAOYSA-N 431.579 4.678 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1C(=O)O 9287793 SUUXSIHNPYXDLZ-QMMMGPOBSA-N 433.085 4.860 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccn2)N1Cc1ccccc1 9309676 BVQYHFKCTFIUHK-HXUWFJFHSA-N 447.288 4.696 0 40 IJAB CCc1ccccc1Nc1nnc(SCC(=O)Nc2ccnn2C2CCCC2)s1 9512869 AULQLNCEVDPADP-UHFFFAOYSA-N 428.587 4.887 0 40 IJAB C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 9530704 MJARKIUGZZPHII-OAHLLOKOSA-N 435.911 4.656 0 40 IJAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)c1cccc(N2CCCC2=O)c1 9548664 YETZETKZHDLGDR-UHFFFAOYSA-N 428.514 4.523 0 40 IJAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccn(OCc2ccc(F)cc2)c1=O 9599668 NQOPMAAXPGEPST-UHFFFAOYSA-N 440.780 4.541 0 40 IJAB O=C(CCN1C(=O)COc2ccccc21)Nc1cccc(-c2nc3ccccc3s2)c1 9779820 WEMNUMKRFCLHFX-UHFFFAOYSA-N 429.501 4.718 0 40 IJAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1 9912052 JMSPNPIOHZWVND-UHFFFAOYSA-N 436.558 4.741 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(N2CCCS2(=O)=O)c1 10309487 IMVYTIHRZWYFCS-UHFFFAOYSA-N 449.557 4.756 0 40 IJAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1 12476211 HDBIUBZZAAAIIB-DEOSSOPVSA-N 440.609 4.871 0 40 IJAB O=C(CNc1ccc(C(=O)NCC(F)(F)F)cc1)Nc1ccc(Oc2ccccc2)cc1 12538986 BMLHIPBNOSXMPC-UHFFFAOYSA-N 443.425 4.822 0 40 IJAB O=C(COc1ccc(Br)cc1Cl)N1CCC[C@H]1c1nc2ccccc2[nH]1 12578556 SFSIJJVJOQYALC-INIZCTEOSA-N 434.721 4.721 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc(Br)o1)CC2 12792418 CACIKOSQAHZPSY-LJQANCHMSA-N 448.338 4.909 0 40 IJAB CCc1sc(-c2nnc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)o2)cc1C 13028096 XBBXPGAVFJKOLX-UHFFFAOYSA-N 428.495 4.740 0 40 IJAB COc1cc(C(=O)OCCCC(=O)c2ccc(F)cc2)ccc1OCc1c(C)noc1C 13100838 MMHLVZZAOJFIFN-UHFFFAOYSA-N 441.455 4.838 0 40 IJAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1c[nH]c2ccccc12 13121247 QAONQUWZLWKLDT-UHFFFAOYSA-N 437.956 4.977 0 40 IJAB O=c1/c(=C/c2cccc(OCc3ccccc3)c2)sc2nnc(-c3ccccc3Cl)n12 13547067 RXXSAJUNVIQUOF-STZFKDTASA-N 445.931 4.598 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)cc1C 14153582 VZQWKALVZGXROJ-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc2ccccc2o1 15018969 XZQRAXKMRCZLDQ-UHFFFAOYSA-N 432.427 4.978 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 15982633 QJQJMQZQBGBEHP-UHFFFAOYSA-N 438.524 4.680 0 40 IJAB COc1ccccc1CN(Cc1cccs1)C(=O)c1cc(OC)c(OC)cc1OC 16015070 SHLMJGSWGCOQGT-UHFFFAOYSA-N 427.522 4.625 0 40 IJAB CCCCOc1cccc(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 17095746 HLTPBAGMWKBRAM-UHFFFAOYSA-N 428.401 4.523 0 40 IJAB Cc1nc(C2CCN(Cc3cccc4ncccc34)CC2)ncc1C(=O)Nc1ccccc1 19764261 QZAJWXDHZKZQGS-UHFFFAOYSA-N 437.547 4.965 0 40 IJAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 19859651 DRYLBMQCXNERAS-GOSISDBHSA-N 434.989 4.644 0 40 IJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 19932035 RZDKRHGCWYJYRQ-MRXNPFEDSA-N 442.512 4.595 0 40 IJAB COc1ccc(SCC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1OC 20459752 QOYZRZLBCWZLIC-UHFFFAOYSA-N 441.524 4.830 0 40 IJAB Cc1cc(C)cc(NC(=O)CCc2nc(CSc3nnc(-c4cccc(C)c4)o3)no2)c1 21721657 GSLOAZFWPXUOTF-UHFFFAOYSA-N 449.536 4.908 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc21 21755571 GQUTZBMKMVWCGK-UHFFFAOYSA-N 440.952 4.875 0 40 IJAB CC(=O)N[C@H](CC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1)c1cccs1 24641603 SLBOCRPTULMPLZ-LJQANCHMSA-N 441.940 4.860 0 40 IJAB COc1cc(CNC(=O)c2cccc(Nc3ncccn3)c2)ccc1OCc1ccccc1 24979258 ZHBKNNNCVHHXMM-UHFFFAOYSA-N 440.503 4.738 0 40 IJAB O=C(Cn1c(=O)oc2ccccc21)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 25349563 SQEJVFJOTUEMDD-GOSISDBHSA-N 445.906 4.678 0 40 IJAB Cc1cc2oc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c(C)c2cc1Cl 27990668 VLKDFKDYZQNRED-UHFFFAOYSA-N 434.926 4.969 0 40 IJAB Cc1noc2ncc(C(=O)N[C@@H](C)c3cnn(-c4cccc(C(F)(F)F)c4)c3C)cc12 29295451 KCUBRTMXIXUWRJ-NSHDSACASA-N 429.402 4.535 0 40 IJAB Cc1ccccc1-n1ccnc1SCC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C 32526098 DPCRLJYWGCIWLH-UHFFFAOYSA-N 445.592 4.734 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCc2ccc(C#N)cc2)c1 33741330 RAAYHOZWSHPKNK-JOCHJYFZSA-N 431.517 4.905 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(C)nc3ncnn23)sc(C)c1-c1ccc(C)c(C)c1 36619301 XUWNVDPPDOBYHJ-UHFFFAOYSA-N 449.536 4.515 0 40 IJAB COc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1OCc1ccncc1 40087961 JEHLAJFRYLJFIH-UHFFFAOYSA-N 427.298 4.613 0 40 IJAB CN(Cc1cc(Cl)ccc1OCc1cccnc1)Cc1ccccc1N1CCOCC1 40135436 WBZYOJDVLJYKEE-UHFFFAOYSA-N 437.971 4.783 0 40 IJAB O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)C1c2ccccc2Oc2ccccc21 44006705 XQQFFKQWRFEEKT-UHFFFAOYSA-N 444.506 4.732 0 40 IJAB O=C(c1cc(Nc2ccc(Br)cc2)c2ccccc2n1)N1CCSCC1 44169723 UCCYKYFPXMGYRL-UHFFFAOYSA-N 428.355 4.930 0 40 IJAB CCOc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)cc2)cc1 59502172 XKYLICJVLQDQAW-UHFFFAOYSA-N 434.879 4.639 0 40 IJAB O=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(Cc2cccc3cccnc23)CC1 69810269 YVZPLOOEQBLEKX-VWLOTQADSA-N 435.612 4.645 0 40 IJAB COCCCN1Cc2cccc(NS(=O)(=O)c3csc4ccc(Cl)cc34)c2C1 96013482 XUMJHTXOORFKIF-UHFFFAOYSA-N 436.986 4.708 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1ccc(Cl)cc1 103828432 FRODPVJSAHQSJT-FQEVSTJZSA-N 443.956 4.549 0 40 IJAB Cc1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1C 113963552 ZQGBHKNFPNWNMN-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2ccccc2)c1C 223077244 KVVXTXOGFOIQBT-DNQXCXABSA-N 434.609 4.807 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1Cl 223177234 SPTXYJHYCZZQHC-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 223466372 MLZPLBLOSRQLQX-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB CCSc1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 223791027 KQAHTZJZEGLNMA-UHFFFAOYSA-N 436.624 4.557 0 40 IJAB COc1ccc(NC(=O)c2cc(N(C)S(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 224340613 YDGYCMUAWIHTRC-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 225186049 DNYRPPQENYXCNN-QFIPXVFZSA-N 430.976 4.669 0 40 IJAB COc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2c1 225565774 AQICPQQTRNEPMU-UHFFFAOYSA-N 446.528 4.579 0 40 IJAB CS(=O)(=O)N[C@@H](CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Cl)cc1 225952692 IBVXGVFWMKFBQQ-FQEVSTJZSA-N 444.940 4.751 0 40 IJAB COC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226327111 JVWXLLQNUZHZQT-UHFFFAOYSA-N 437.060 4.964 0 40 IJAB Cc1c(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc(Br)c1Cl 408649603 YLWQOLNMELJNNA-LLVKDONJSA-N 425.685 4.542 0 40 IJAB COc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)n2)cc1 408693848 FYZJBIWONRNOPM-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 409027445 IBTYVYKTWPMTEJ-UHFFFAOYSA-N 441.380 4.638 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 409207029 ZAKOAUGFPWROLN-UHFFFAOYSA-N 449.787 4.905 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1O[C@@H](C)CC 409212025 PENMEAQTSAQIRE-PTKRALEFSA-N 435.542 4.641 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1 409385215 IBYSHLXCLVNPLH-UHFFFAOYSA-N 444.516 4.573 0 40 IJAB Cc1ccc(F)c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1 409388924 YAIDYCGLYJVIQX-UHFFFAOYSA-N 434.496 4.818 0 40 IJAB C[C@H](NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cccc(N2CCCC2=O)c1 521344216 PDTYNLOCILFKMK-ZDUSSCGKSA-N 426.314 4.548 0 40 IJAB COc1ccc([C@@H]2CC(=O)N2C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1OC 1071231 OFEJOOAGCAXUGI-FQEVSTJZSA-N 436.552 4.936 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc2ccccc12 1093346 XDXZSZKZNCIDLY-UHFFFAOYSA-N 440.540 4.941 0 40 IJAB CC[C@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2c(F)cccc2Cl)C1=O 1328842 SSMVXRYBCJEAAF-HXUWFJFHSA-N 441.890 4.685 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1 1362427 DZSBCRBTPGBCQQ-UHFFFAOYSA-N 443.576 4.990 0 40 IJAB O=S(=O)(c1cccc2ccccc12)N1CCC[C@@H](c2nc(-c3cccs3)no2)C1 1364339 YPPOITTWHGRDRJ-MRXNPFEDSA-N 425.535 4.520 0 40 IJAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CC)NC(=O)OCc3ccccc3)c12 2091939 SDHASOISXVTUKX-LJQANCHMSA-N 437.492 4.664 0 40 IJAB biogenic CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2095908 BSNCZPVZRHAGLL-LJQANCHMSA-N 437.492 4.719 0 40 IJAB biogenic CC(C)CNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2256474 MWUGVPBKCISVCG-UHFFFAOYSA-N 427.430 4.561 0 40 IJAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@@H](C)CC)c3nc4ccccc4nc32)cc1 2265120 YYRQIMZRSBVKEA-HNNXBMFYSA-N 446.507 4.536 0 40 IJAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1F 2335783 AARHZMVBYAIZJF-UHFFFAOYSA-N 426.448 4.761 0 40 IJAB O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccco1)c1ccccc1OCc1ccccc1 2746552 LJBIODDHZZQLAB-DEOSSOPVSA-N 439.471 4.770 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1Cl 3202993 TXBKDXZSEJHDQB-UHFFFAOYSA-N 435.760 4.930 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2ccc(Cl)cc2)cc1 3354695 GCWHRTJPSZXURG-UHFFFAOYSA-N 437.927 4.671 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccc(Cl)cc1 3361479 LSRLAOMGKJXYOF-UHFFFAOYSA-N 438.887 4.951 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)N1CCc2ccccc21 3447588 CILFAMJVGVVLMS-UHFFFAOYSA-N 439.968 4.846 0 40 IJAB COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC 6922836 UWRQLAGOUKFNKV-LJGDZFJRSA-N 425.569 4.889 0 40 IJAB biogenic CCCOc1ccc([C@@H](C)NC(=O)COc2ccc(-c3nnco3)cc2)cc1OCCC 8883269 LACYYMHUKSJCCO-QGZVFWFLSA-N 439.512 4.570 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)ccc12 9034132 PZVPXAHYXGURMS-UHFFFAOYSA-N 437.492 4.748 0 40 IJAB biogenic COc1ccc([C@H](CN[C@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc23)cc1 9258030 QNNUETBTSYFVHJ-DVECYGJZSA-N 439.559 4.876 0 40 IJAB O=C(COc1ccc2ccccc2c1)Nc1nnc(SCC(=O)c2ccccc2)s1 9391022 DFGHVRQFIDHYRB-UHFFFAOYSA-N 435.530 4.684 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(-c3cccs3)n2N)c2ccccc2)c1 9644530 AWZXSNPJSXIBNL-IBGZPJMESA-N 435.578 4.809 0 40 IJAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Cl 9647068 DRGPHOZJJOGAJS-CQSZACIVSA-N 448.951 4.893 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4nc(C)sc4c3)c2)cc1 9714815 BBKPOOBXTWJXMJ-UHFFFAOYSA-N 437.546 4.966 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCC(c2nc3ccccc3s2)CC1 9781134 GGQAVGUGWPMYDR-UHFFFAOYSA-N 435.578 4.580 0 40 IJAB COc1ccc2nc(NS(=O)(=O)c3ccccc3)c(Nc3ccc(C)c(F)c3)nc2c1 9858034 GEGIROWDSXIYIG-UHFFFAOYSA-N 438.484 4.630 0 40 IJAB COc1cc(-c2nc3cc(NC(=O)COc4ccccc4C)ccc3o2)cc(OC)c1OC 10120264 TZOZCLMCQDOQDP-UHFFFAOYSA-N 448.475 4.847 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCCCC2)cc1 10332016 TVSFTAUBHGYDKC-UHFFFAOYSA-N 449.576 4.726 0 40 IJAB O=C(Nc1sccc1-c1nc2ccccc2s1)c1cccc(N2C(=O)CCC2=O)c1 10694902 PKWDIBAMYPBTCA-UHFFFAOYSA-N 433.514 4.931 0 40 IJAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)CC1=O 11744081 YNHFFACERBRGOK-MJGOQNOKSA-N 433.552 4.627 0 40 IJAB O=C(CSc1nnc2c3ccccc3nc(-c3ccccc3)n12)Nc1ccccc1F 12377055 PPBDQVYXHCEOIB-UHFFFAOYSA-N 429.480 4.814 0 40 IJAB Cc1[nH]c2ccccc2c1CCNC(=O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1 12391674 NPKTYCHBIBAKCB-UHFFFAOYSA-N 439.559 4.841 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N[C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 12509514 FIKFLPAKJRDOAY-KRWDZBQOSA-N 445.519 4.979 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)cc1Cl 12737321 ZXZXIWULFCCKDY-UHFFFAOYSA-N 429.933 4.557 0 40 IJAB COc1ccc([C@@H]2[C@@H](C(=O)NCCC(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC 12766908 JHAPTVLKEOWTNI-SQJMNOBHSA-N 438.568 4.659 0 40 IJAB C[C@H](Oc1cccc(I)c1)C(=O)Nc1ccccc1C(F)(F)F 12799605 IFVMJMDCASBGKI-JTQLQIEISA-N 435.183 4.716 0 40 IJAB CCc1cccc2c(C(=O)[C@@H](Sc3nnnn3C[C@H]3CCCO3)c3ccccc3)c[nH]c12 13163935 XEDJIPGIKYRRQX-JPYJTQIMSA-N 447.564 4.612 0 40 IJAB Cc1ccc(N(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13494324 LXYJVHUXBTVVJW-JOCHJYFZSA-N 434.565 4.684 0 40 IJAB Cc1oc2cc3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c3cc2c1C 13609220 FJEUJCBSGJRZLF-UHFFFAOYSA-N 446.478 4.986 0 40 IJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 13998050 HNQUXSGHIVKXHV-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccc(Cl)cc1 14077613 YSTVRJRVJGEMKP-IBGZPJMESA-N 426.973 4.981 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 14239055 VCRJFAQVRLSXOH-AREMUKBSSA-N 449.982 4.733 0 40 IJAB COc1ccc(N2CC(=O)N(c3ccc(C)c(C)c3)[C@H](c3ccc(C)cc3)C2=O)c(OC)c1 15412923 MUWDZUUOVWYATK-AREMUKBSSA-N 444.531 4.750 0 40 IJAB Cc1cc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)ccc1Br 15441550 YSSILXBZRXHDCW-UHFFFAOYSA-N 428.311 4.541 0 40 IJAB Cc1cc(C)cc(C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c1 15781010 CCFOZFBWBMJSBQ-OAQYLSRUSA-N 431.554 4.757 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1 16740368 PDROCMRJAZBSIS-INIZCTEOSA-N 426.538 4.568 0 40 IJAB COc1ccc(Cc2nc3c(n2C(C)=O)SC(c2ccc(C)c(C)c2)=NN3C(C)=O)cc1 16807120 QPYXPQWSXJRSPD-UHFFFAOYSA-N 448.548 4.580 0 40 IJAB COc1c(C(=O)NC(=S)Nc2ccccc2F)cc2ccccc2c1Br 17098327 MGWZOWLFOWLCAI-UHFFFAOYSA-N 433.302 4.877 0 40 IJAB C[C@H]1Cc2cc(CN3CCC([C@@H](NC(=O)c4cccs4)c4ccccn4)CC3)ccc2O1 19498178 USYBJAWRWPWPSO-AVRWGWEMSA-N 447.604 4.850 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)s1 19560073 YZBGZUVWHRMMCO-NUEKZKHPSA-N 441.523 4.877 0 40 IJAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC 20110954 ZXTKKFDTUFHFGV-MRXNPFEDSA-N 442.581 4.886 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 20767922 DOYLVQWVZWZLSP-UHFFFAOYSA-N 433.386 4.833 0 40 IJAB COc1ccc(OC)c(NC(=O)COC(=O)C2(c3cccc(Cl)c3)CCCCC2)c1 22978215 ILQTVCPSAWMVNI-UHFFFAOYSA-N 431.916 4.741 0 40 IJAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c2C)n1 24488862 XGYMTRYDCSHAPY-UHFFFAOYSA-N 427.508 4.869 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cs2)cc1 24865866 VLQWSADUCIREIZ-UHFFFAOYSA-N 445.470 4.925 0 40 IJAB CC(=O)Nc1cccc(-n2c(SC[C@@H](O)c3ccc(Cl)cc3)nnc2C2CC2)c1 26142175 RFJTYKRLIVBUIN-LJQANCHMSA-N 428.945 4.582 0 40 IJAB Cc1sc(NC(=O)CCn2c(C)nc3ccccc3c2=O)nc1-c1ccc(Cl)cc1 29763923 BEHHEISEZDOWLT-UHFFFAOYSA-N 438.940 4.819 0 40 IJAB C[C@@H]1CCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccco2)c2ccccc2S1 32950219 MOIFTPFGPCUUDZ-OAHLLOKOSA-N 440.594 4.806 0 40 IJAB CCc1ccc2nc(NC(=O)Cc3csc(NC(=O)c4ccoc4C)n3)sc2c1 40129461 XACCIPPYIZIDLD-UHFFFAOYSA-N 426.523 4.650 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1SCc1cc(=O)n2oc(C)cc2n1 41085585 DNDHVOLQONUMMH-HXUWFJFHSA-N 449.532 4.684 0 40 IJAB Cc1ccccc1-c1csc2c(=O)[nH]c(N3CCN(c4ccccc4Cl)CC3)nc12 48990011 YNEMGMRECGZDDQ-UHFFFAOYSA-N 436.968 4.940 0 40 IJAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(Cl)cc2)=N1 57401816 VLWISLJDXPSTRC-UHFFFAOYSA-N 437.352 4.749 0 40 IJAB O=C(CSc1nc2ccccc2n2cnnc12)Nc1cc(C(F)(F)F)ccc1Cl 64948881 FBAAUNPHAISQJC-UHFFFAOYSA-N 437.834 4.681 0 40 IJAB O=C1CCCN1c1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)c[nH]2)cc1 72290226 SHBMFDRUQWKYAH-JOCHJYFZSA-N 448.954 4.763 0 40 IJAB CCNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)CC2CCCCC2)C1 72395978 OCKRHYHTHMJZRX-SANMLTNESA-N 437.584 4.599 0 40 IJAB C[C@@H](CNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)c1nc2ccccc2s1 78714303 OHXMHOKCIDAOTN-APPDUMDISA-N 431.970 4.673 0 40 IJAB Cc1c(CSC(C)C)cccc1NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 78878353 DHDLGRBIZDUJTD-UHFFFAOYSA-N 446.638 4.649 0 40 IJAB O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCCCC[C@H]1c1ccncc1 89847933 HVMYQPJJNNAAJS-KRWDZBQOSA-N 425.330 4.992 0 40 IJAB CC[C@]1(C(=O)Nc2ccc(N3CCSCC3)cc2C)CCCN1C(=O)OC(C)(C)C 95458723 CSATUEVSTCKLJC-HSZRJFAPSA-N 433.618 4.666 0 40 IJAB O=C(NCc1ccc(F)c(F)c1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 96037764 DAKZFTBBQSVMTH-UHFFFAOYSA-N 445.473 4.625 0 40 IJAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Cl)cc12 100889959 VEVNXOADTPNPEO-ZWOKBUDYSA-N 437.348 4.717 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)C1C[C@@H]3CCC[C@@H](C1)C3=O)oc1ccccc12 103097616 SDOZHDDVMUVXGY-PMPSAXMXSA-N 449.503 4.860 0 40 IJAB Cc1cc(C)nc(Nc2ccc(C(=O)Nc3ccc(I)cc3)cc2)n1 170569466 MBOMJZKYAAYMFM-UHFFFAOYSA-N 444.276 4.694 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220543881 SKNKSBXLHDLACU-KRWDZBQOSA-N 428.476 4.506 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222486020 OHAXBAPHZODOSZ-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 222563302 GTZUHTWEMFDUHM-OFNKIYASSA-N 426.626 4.852 0 40 IJAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 222597247 HWHMXYAFPHCUHF-QGZVFWFLSA-N 444.988 4.712 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 222935172 VJKKOZFIHVDESJ-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1NC(C)=O 222960635 VMHBUQHXKZTSQS-HSZRJFAPSA-N 440.590 4.743 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1C 223326152 QMRZIHJEGKQHSH-LJQANCHMSA-N 437.367 4.542 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 224705990 LQUPIGQKTOVGJL-GOSISDBHSA-N 433.017 4.825 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 224730016 IQVRUBPPBJQXRQ-QFIPXVFZSA-N 445.003 4.915 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225529606 OGZBEHHTCMJOCW-IBGZPJMESA-N 430.976 4.586 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cncs4)CC3)C[C@@H]21 257218673 DEBAXSWJFJWLCH-QFBILLFUSA-N 432.973 4.968 0 40 IJAB COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC(C)C)cc2c1OCCO2 257236295 HBNIININJLDPRU-ZNHGYEJNSA-N 443.584 4.511 0 40 IJAB Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCCN(Cc3cccc(-c4ccc(F)cc4)c3)C2)n1 257242753 IDZHDHGSSDJPLX-MHZLTWQESA-N 446.570 4.847 0 40 IJAB Cc1cccc(Nc2cccc([C@@H]3CN(C(=O)CCCc4ccc(F)cc4)CCO3)n2)n1 257334799 YHKUQFTYVHVAPN-QFIPXVFZSA-N 434.515 4.591 0 40 IJAB O=Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 320019396 ATPSAOCEPOGSAK-UHFFFAOYSA-N 447.510 4.695 0 40 IJAB CCC[C@@H](C)NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1 408558432 RTDSECFHCPPWQF-GFCCVEGCSA-N 445.368 4.721 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]12 408672916 PGWKNBWQLYVKLN-NBPAUJCUSA-N 440.421 4.659 0 40 IJAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(O)c(I)c1 409102778 VZRSSKYRRZIBIS-WZUFQYTHSA-N 431.151 4.508 0 40 IJAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)N1CCCCC1 409139912 CKKHRXWTXLEDHB-JCMHNJIXSA-N 445.544 4.895 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)cc1 409208271 BRHMZZDMRWKXSL-UHFFFAOYSA-N 442.588 4.883 0 40 IJAB CCCCCC(=O)N1CC[C@H]2CC(=O)Nc3cc(C4CCOCC4)ccc3OCC[C@H]2C1 1534646237 FCWMEVODSMSDKI-VXKWHMMOSA-N 442.600 4.737 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccccc2)c1C 714995 VTXFWRLAQJCNTM-UHFFFAOYSA-N 426.469 4.877 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 869096 ARXAAGUEDIKEAJ-UHFFFAOYSA-N 433.986 4.566 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(C)c(Cl)c3)n2C)cc1 917281 FQYKQNXFRFZXJS-OAHLLOKOSA-N 429.977 4.817 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(O)cc3)n2)cc1 920506 BOHICRUXCPLFCG-UHFFFAOYSA-N 449.454 4.998 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)c(C)c1 1222487 DXEUHUFEBMWHGE-UHFFFAOYSA-N 438.593 4.895 0 40 IJAB O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(I)cc1 2373776 QREOKNKTWWLIJU-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2376651 RXLHARUYJJDEBR-NRFANRHFSA-N 449.503 4.591 0 40 IJAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(C)cc4)c(C)c(C)cc32)c1 3133403 SWDNSBFZWCOTCZ-UHFFFAOYSA-N 435.549 4.819 0 40 IJAB C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(Oc2ccccc2)cc1 3272143 IIJZMFQEPVMKIS-INIZCTEOSA-N 431.521 4.789 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)n2cnc3scc(-c4ccccc4)c3c2=O)cc1Cl 8717824 XQJFQSKYULYFLB-CYBMUJFWSA-N 439.924 4.987 0 40 IJAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1 8747105 QZNCHTJBQFIYSO-SFHVURJKSA-N 444.560 4.662 0 40 IJAB CC(C)c1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1 8921848 IABVJBSXLJBMDH-UHFFFAOYSA-N 425.550 4.564 0 40 IJAB COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)cc1OC 9090771 LEZKQRDXKPUQSE-QHCPKHFHSA-N 426.476 4.503 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 9365344 IXWOJWQQKLUHLW-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB Cc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)nc12 9367354 VCGVIXANMATSLQ-HUUCEWRRSA-N 443.594 4.524 0 40 IJAB COc1cc(/C=C/C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc(OC)c1OC 9391014 RCSUYTUPYKYVEP-RUDMXATFSA-N 431.901 4.536 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)n1N 9545063 CXJUBQJJFVLMQS-UHFFFAOYSA-N 429.958 4.566 0 40 IJAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnnn2Cc2cccs2)cs1 9712265 ABIJBADANBMEKO-UHFFFAOYSA-N 442.595 4.525 0 40 IJAB Fc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C[C@@H]2CCCO2)cc1 9911600 AXBLBXSTHYNAHH-SFHVURJKSA-N 437.500 4.606 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OC 10038173 HKZWHRHXNIUPMT-QRURKXGXSA-N 430.504 4.847 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10336543 BQERCBRPAWZOEL-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1 10337031 UZCVFKYSSPHPOG-YADHBBJMSA-N 428.883 4.590 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2cccc(C)c2C)cc1 10449820 CCLUYXLPCZAEHR-FQEVSTJZSA-N 448.588 4.785 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c(C)c1 12636929 ZTSUJYGJLULTAU-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13097827 YAQCHCQVLBXXKG-UHFFFAOYSA-N 436.865 4.517 0 40 IJAB O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCCC1)c1ccccc1F 13370430 JSNOBFPYWUKOSM-HMMYKYKNSA-N 445.332 4.762 0 40 IJAB O=C(OCC1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1 13397123 ZOCRWZUZPJLZHJ-CQSZACIVSA-N 448.228 4.821 0 40 IJAB O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCC(Cc2ccccc2)CC1 13554851 LHNZLAIWDJBFDM-UHFFFAOYSA-N 443.591 4.684 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2cccc(C)c2C)cc1)S(=O)(=O)c1ccccc1 13584911 NHMSMAXCMGVKDL-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)c(Cl)c1Cl 14186297 IYPZGPLGYPUIDR-UHFFFAOYSA-N 440.801 4.867 0 40 IJAB Cc1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2n1 15317268 PAIWQWVLHAHRCX-UHFFFAOYSA-N 435.833 4.926 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1Br 16226685 FUUIDTUCSHEVIU-UHFFFAOYSA-N 434.142 4.891 0 40 IJAB CCOc1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(OCC)cc2)cc1 19015559 XNDGIOOMIZTRMV-UHFFFAOYSA-N 442.560 4.988 0 40 IJAB CSc1cccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1 20063307 YFKATGXVHDXZCW-UHFFFAOYSA-N 444.965 4.876 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H]3CCCc4ccccc43)c2)CC1 20111189 YJWDZKPBAFXGPK-QFIPXVFZSA-N 447.000 4.568 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1 22907121 NIFRPQHATNVNLG-FQEVSTJZSA-N 425.326 4.572 0 40 IJAB COc1cccc(-c2nnc(SCc3noc(C(C)(C)C)n3)n2Cc2ccco2)c1 24843633 GHGZBVZIUJEUHF-UHFFFAOYSA-N 425.514 4.568 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4nc5c(C)c(C)ccc5n4c3=O)o2)cc1 27549141 LWCINESZSACHRW-FYJGNVAPSA-N 444.512 4.510 0 40 IJAB Cc1noc2ncc(C(=O)N[C@H](C)c3cnn(-c4cccc(C(F)(F)F)c4)c3C)cc12 29295446 KCUBRTMXIXUWRJ-LLVKDONJSA-N 429.402 4.535 0 40 IJAB CC(=O)c1ccc(C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)s1 32912913 CDQZWCXUEYRUIM-UHFFFAOYSA-N 433.577 4.521 0 40 IJAB CCN(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 33398043 BGIHLWDJFQSCKK-UHFFFAOYSA-N 429.369 4.568 0 40 IJAB CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccccc1 35684042 AUNAENDQDHCUJT-QHCPKHFHSA-N 433.533 4.575 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 44791831 ITRKENQAKVHTHA-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N(C)[C@H](c3ccccc3)c3ccccn3)c12 48264012 OSXSWKJDTYHVFS-XMMPIXPASA-N 437.503 4.793 0 40 IJAB CC(C)CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ccsc2c1=O 57426053 XURGKVNSLONGLA-UHFFFAOYSA-N 436.002 4.566 0 40 IJAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2ccc(OC)cc2OC)cc1 67297567 WJYJKPWWZHYHBR-RFBIWTDZSA-N 430.460 4.943 0 40 IJAB CCCNS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3sc(C)c(C)c23)cc1 95949004 PPCDTXJDNWXUQN-UHFFFAOYSA-N 444.504 4.759 0 40 IJAB O=C(O)C[C@@H](CC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1cccs1 96024596 XYNJQBLDKJVZTQ-OAHLLOKOSA-N 440.546 4.600 0 40 IJAB COc1ccc(Br)c(C(=O)N2CCC[C@@H](c3nnc(-c4ccsc4)o3)C2)c1 96119039 PRTDHYHWBKKRDM-GFCCVEGCSA-N 448.342 4.589 0 40 IJAB CC(=O)N(c1cccc(Cl)c1)c1nc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cs1 97987528 RPLNARLGVHCPHX-VCHYOVAHSA-N 441.871 4.965 0 40 IJAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222912253 DNKXSPXFAASUJL-AWEZNQCLSA-N 425.331 4.822 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C1CCCC1 223222012 UVIFVMLUFNVDLN-XZOQPEGZSA-N 425.646 4.539 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1Cc1ccco1 223359746 SBSQMOSQFMECQE-SFTDATJTSA-N 435.940 4.686 0 40 IJAB CCn1c(=O)sc2cc(S(=O)(=O)N[C@H](C)c3cc(C(C)C)c(OC)cc3C)ccc21 223390793 DIPOHFFWPMLVBS-OAHLLOKOSA-N 448.610 4.563 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223406567 YFRCAWIEOAMCRS-SANMLTNESA-N 444.575 4.771 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2N2CCCCCC2)cc1 223423078 SDFLERLATSFFKC-UHFFFAOYSA-N 430.570 4.741 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223546136 CWOQDOPTYIGPTD-AREMUKBSSA-N 446.547 4.500 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223918324 RDYBKPILIVAHQD-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2C)c1 223941830 QTYSGJVEYFATSF-UHFFFAOYSA-N 442.968 4.730 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 224040518 ZQAOGMUYFPOMHG-SFHVURJKSA-N 442.987 4.757 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCc4ccccc43)cc2C)cc1 224211331 LJHJBVNJYXGSMJ-UHFFFAOYSA-N 434.561 4.722 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224543734 AEUKPFAUONACGA-CQSZACIVSA-N 448.903 4.686 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 224590482 LTXTWVQTIKESRZ-RUZDIDTESA-N 432.564 4.725 0 40 IJAB O=C(NCCSCc1c(F)cccc1Cl)c1cccc(I)c1 224961848 OAGMPAPZJASMEC-UHFFFAOYSA-N 449.716 4.747 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)COc3ccc(C(C)C)cc3Br)ccc21 225101632 RDBBLIUCLCSGOV-UHFFFAOYSA-N 449.370 4.986 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2ccccc2)CC1 257230405 GCEDAXDHYDMXKD-UHFFFAOYSA-N 432.589 4.555 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)N[C@@H](C)CN4CCCC4)CCOCC3)c2)c1 257295143 QXEGKTAQOAVIHX-QHCPKHFHSA-N 434.624 4.910 0 40 IJAB Cc1cccn2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5N(C)[C@@H]4Cc3ccccc3)nc12 257331302 XSGNFGYPQVNMJC-KAUKRTNFSA-N 442.607 4.731 0 40 IJAB CC(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408619135 GGIUTMKFNANOPZ-MQSUGXTHSA-N 437.495 4.648 0 40 IJAB O=C(c1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1)N1CCN(c2ccccc2)CC1 408975978 DHNZBGMSQRRVME-UHFFFAOYSA-N 448.530 4.582 0 40 IJAB COc1ccc(C(=O)Oc2ccccc2/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1 409191881 PMAYJPCLEUJSRX-ZHZULCJRSA-N 433.847 4.912 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc(C)c(C)c3c2=O)cc1 409211283 NIBNVPJBJZRVBQ-UHFFFAOYSA-N 441.622 4.731 0 40 IJAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 409237963 YFRJJFBSGZRYMS-XQNSMLJCSA-N 441.487 4.573 0 40 IJAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c1OC 409360278 ZQJIVNDIIVHZFS-DEDYPNTBSA-N 448.500 4.532 0 40 IJAB COc1ccccc1-c1cccc(CN2CCOC[C@@H](Cc3ccc4cc[nH]c4n3)C2)c1 585261956 NIYJZVZLFHQOLX-NRFANRHFSA-N 427.548 4.930 0 40 IJAB O=C(NCc1cc(-c2ccc(F)cc2F)on1)NCc1cc(-c2ccc(F)cc2F)on1 1638121948 YOJMKLURVBKEDC-UHFFFAOYSA-N 446.360 4.552 0 40 IJAB Cc1cccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)c1 660173 BDTRDDUDFLCKQF-UHFFFAOYSA-N 427.298 4.627 0 40 IJAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)NC2CCCCC2)c1C 872046 KWHHEIVNHGDRLJ-UHFFFAOYSA-N 448.972 4.740 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1C 903360 NHRJXZPHZONXJY-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB COC(=O)CSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 1239390 PYVORJXQTJOZIL-UHFFFAOYSA-N 431.583 4.554 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3-c3ccccc3)C2)cc1 1325268 LMWKSIWAPCCADK-OAQYLSRUSA-N 434.561 4.701 0 40 IJAB Cc1sc2nc(C(C)C)n3c(SCC(=O)N4CCc5ccccc54)nnc3c2c1C 1336244 PCQSJCMSYCGQNE-UHFFFAOYSA-N 437.594 4.761 0 40 IJAB Cc1cccc(-n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 2424825 OVOBFFOKWQVCIN-UHFFFAOYSA-N 442.544 4.914 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ncc(Cl)cc1Cl 3270306 KOYUJCGORYAPCN-UHFFFAOYSA-N 430.291 4.611 0 40 IJAB O=C(O)c1cc(S(=O)(=O)Nc2cccc(Oc3ccccc3)c2)ccc1Br 3292798 VREWUUJDYBREOE-UHFFFAOYSA-N 448.294 4.740 0 40 IJAB CCCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 3667433 VLVLARXXANXMPS-MQSUGXTHSA-N 437.495 4.650 0 40 IJAB COc1ccc(-c2c3c(nc4sc5c(=O)n(-c6ccccc6)nnc5c24)CCCC3)cc1 8450786 CFSHJCUSPMDHPE-UHFFFAOYSA-N 440.528 4.945 0 40 IJAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(OC[C@H]2CCCO2)cc1 8769021 HCMPGECOHRAWMW-GOSISDBHSA-N 445.541 4.780 0 40 IJAB C[C@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 8818261 PSCGFZKDBAPWLN-XKCAEOMCSA-N 445.563 4.529 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(C)c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c1 9120414 CFMWJWANCGMFCI-UHFFFAOYSA-N 443.576 4.934 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239576 DANFXJWKBGTTAZ-RTBURBONSA-N 427.961 4.590 0 40 IJAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2cccc(O)c2)N(Cc2ccco2)C3=O)cc1Cl 9242985 DGRQFBCHZGUSKI-QFIPXVFZSA-N 435.867 4.788 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4SC)n3C)oc12 9263512 DKVUQZFMNZYBLW-UHFFFAOYSA-N 440.550 4.690 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)cc1 9280906 MNKPPGLCQXXWTP-OAQYLSRUSA-N 432.863 4.990 0 40 IJAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 9283554 VRAWJUNZEZUATR-VIFPVBQESA-N 429.325 4.814 0 40 IJAB CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(C)c4C)ccn3n2)cc1 9319685 PPTOUGXWTDSVCV-UHFFFAOYSA-N 444.535 4.597 0 40 IJAB COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccc4ccccc4c3)C[C@@H]21 9320564 DWDQKKNWUDMGIS-DEOSSOPVSA-N 441.531 4.731 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(F)c2)N1C[C@@H](O)c1ccccc1 9344847 GYMSSNWHVYYXQN-KNQAVFIVSA-N 449.865 4.864 0 40 IJAB CC(C)Cn1c(Cn2cccn2)nc2cc(NC(=O)COc3ccccc3Cl)ccc21 9355219 XWZKBDCQXKWBRS-UHFFFAOYSA-N 437.931 4.608 0 40 IJAB Cc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)C1CCCCC1 9392238 LHRVOXBHMPFXLM-QHCPKHFHSA-N 439.581 4.625 0 40 IJAB O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)N[C@@H]1CCCc2ccccc21 9396713 VJUXETMZINZBAV-QGZVFWFLSA-N 431.464 4.624 0 40 IJAB COc1ccc(-c2nsc(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 9404039 ZDWCIDZHDHNAPK-UHFFFAOYSA-N 425.457 4.963 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)COCc1cc(-c2ccco2)on1 9436465 JOWMPTDNPRPLRD-UHFFFAOYSA-N 440.887 4.605 0 40 IJAB CC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(C)s2)[C@H]1c1ccc(F)cc1 9614624 LEHKYDCNGSHJBB-LJQANCHMSA-N 439.541 4.814 0 40 IJAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Br)o1 9640349 YDHCGKMIKKTDOX-LLVKDONJSA-N 434.315 4.627 0 40 IJAB Cc1cccc(N2CCN(C(=O)NCCc3ccc(-c4csc(C)n4)s3)CC2)c1 9670973 JEFMNAHIIMLYMS-UHFFFAOYSA-N 426.611 4.563 0 40 IJAB Cc1nc2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2s1 9714773 YPXDAXBVTRDFIQ-UHFFFAOYSA-N 441.509 4.797 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C1CC1 9951990 ZXICKWSSRHKRFN-HOTGVXAUSA-N 426.611 4.960 0 40 IJAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)cc2)c2sccc23)cc1 9969990 BBVWVMHJCLDQKU-UHFFFAOYSA-N 449.561 4.786 0 40 IJAB O=C(Nc1ccc2scnc2c1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10217477 JCDHJRCXSBUSGZ-UHFFFAOYSA-N 449.557 4.690 0 40 IJAB COc1ccc(Cl)cc1CN(C)C(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10302252 IQADRWUNVXPCJN-UHFFFAOYSA-N 436.943 4.753 0 40 IJAB CC(=O)c1ccc(-n2ccc3c(cnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1 12391717 MLVOBOUHZQESBE-UHFFFAOYSA-N 428.879 4.865 0 40 IJAB CCOc1ccc(C2=NNC(c3ccc(OC)cc3)=Nc3ccc(OC)cc32)cc1OCC 12485920 VMFWOUYJEPWPPY-UHFFFAOYSA-N 445.519 4.935 0 40 IJAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ccccc2Cl)CC1 12517373 QWNJVCHJKZXNPD-VOTSOKGWSA-N 433.335 4.517 0 40 IJAB CSc1ccccc1NC(=O)CN(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 12888484 WVJUVBZWKKEEJZ-UHFFFAOYSA-N 436.459 4.548 0 40 IJAB COc1cc(Cl)c(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1OC 12970234 NWRUCVNSLMNHLD-UHFFFAOYSA-N 430.231 4.830 0 40 IJAB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)n2n1 13114731 BSGTUGSKVQPEJN-KRWDZBQOSA-N 434.569 4.910 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1C 13841878 UWVYHGCNCOAWSM-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1cccc(/N=c2\oc3c(Br)cc(Br)cc3cc2C(N)=O)c1 13898163 WHOKGIKNHNQDAQ-FXBPSFAMSA-N 436.103 4.598 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2 14167182 CYFFZMJNBVJEQV-UHFFFAOYSA-N 437.499 4.774 0 40 IJAB C[C@@H]1CSC(N(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2)=N1 14180135 UIAYJRXHLGRPFU-ONOODXEBSA-N 437.956 4.518 0 40 IJAB O=C(CN[C@@H](c1ccc(Cl)cc1)C1CC1)Nc1ccccc1C(=O)NC1CCCC1 14250003 APRTVLMTJDIFTO-HSZRJFAPSA-N 425.960 4.692 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(C(=O)c2ccccc2)cc1 14574426 CCKUETDKKWLDSL-UHFFFAOYSA-N 436.393 4.769 0 40 IJAB CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)nn2)CC1 15882207 GNMKXFFKAGUGOK-UHFFFAOYSA-N 442.972 4.834 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cc(C(C)C)no2)C1 19452846 BMEUOPNCLBMNNV-MHZLTWQESA-N 445.563 4.676 0 40 IJAB Cc1nc(NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1I 19639705 VSYQZSKKWSRSFZ-UHFFFAOYSA-N 444.272 4.826 0 40 IJAB CCOc1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 20461139 IWNTZGWNRWGGMM-SANMLTNESA-N 446.572 4.790 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C[C@@H]1C(=O)Nc1cccc2ccccc12 20798646 BOMPIGUKFDLGIO-QFIPXVFZSA-N 442.515 4.977 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 21005587 VRYKIPFUVQLABE-DEOSSOPVSA-N 441.487 4.740 0 40 IJAB CCCCOc1ccc(NC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1 22506387 YQIOWDAMWPLWGU-UHFFFAOYSA-N 437.949 4.703 0 40 IJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 22530659 CNOGZRLKDMXENB-JOCHJYFZSA-N 438.549 4.900 0 40 IJAB CCN1CCN([C@@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(Cl)c2C)CC1 22785128 KDQPKRGRBQSAQF-OXJNMPFZSA-N 437.078 4.764 0 40 IJAB Cc1cc2oc(C(=O)NC[C@@H](c3cccs3)N3CCCCC3)cc(=O)c2cc1Cl 28288929 JIABOKAOAXHMKK-KRWDZBQOSA-N 430.957 4.773 0 40 IJAB CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2ccccc2c1=O 28606588 IKYJRSZYKXODDY-UHFFFAOYSA-N 436.562 4.579 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3C)nc3ccccc3c2=O)cc1 32691643 LJQJBCLPFCHGFQ-UHFFFAOYSA-N 449.507 4.573 0 40 IJAB CC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 32908143 ZMPZVSRCNQIGEY-LJQCHSNASA-N 427.614 4.678 0 40 IJAB COc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)cc2C)cc1 32966640 XEBSSZMTJPWISZ-UHFFFAOYSA-N 435.549 4.569 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Nc2ccccc2)cc1C 33530425 MIDKWJJYSHSYSS-UHFFFAOYSA-N 430.533 4.619 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)c1 33612456 UPCDLVAVQBIYMT-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB O=C(Nc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)s1)C1CC1 40032313 RJRHHKDPPAROEJ-AWEZNQCLSA-N 427.551 4.532 0 40 IJAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(F)cc4)cc3)cn2)cc1 49422185 KPHDLZXMKJGVMY-UHFFFAOYSA-N 444.466 4.584 0 40 IJAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(C)C)c2=O)c1 57492376 UPCZNIBZIYXCTQ-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB COc1cc(NC(=O)c2ccc3nsnc3c2)ccc1NC(=O)c1cc2ccccc2o1 59294513 JMNATBDPLQFNOC-UHFFFAOYSA-N 444.472 4.951 0 40 IJAB CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)c(C)o2)cc1 64977415 YZOXOBHSGFJINY-UHFFFAOYSA-N 444.466 4.713 0 40 IJAB O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCOC[C@H]1C[C@@H](O)c1ccccc1 89826181 QIINJAHMVDTYIO-SJLPKXTDSA-N 426.460 4.655 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100867541 CHWXZBAEMSSPMQ-GOTSBHOMSA-N 427.522 4.652 0 40 IJAB CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(C)C)cc1)C(C(=O)OC)=C(C)N2 100951115 JTORNGPWERPYQQ-GOSISDBHSA-N 427.570 4.790 0 40 IJAB Cc1ccccc1Nc1nnc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)s1 102320966 TZYLHTGAWUCQPW-OAHLLOKOSA-N 430.942 4.668 0 40 IJAB COc1ccc(OC)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1 106724508 IUFCVCWXSIPLMX-YVLHZVERSA-N 434.311 4.703 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 222379059 RLBLJNQCSYPOAB-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 222459530 LTFNEXUDIZAXAP-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(C)C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222505855 VRZDFQRXSDPFOD-IBGZPJMESA-N 426.941 4.786 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)ccc1C)S(C)(=O)=O 222986517 GSZSBTZFSKTXFD-WMZHIEFXSA-N 442.625 4.604 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccncc1 223334176 OCRABVIAZRGHFI-RPWUZVMVSA-N 443.576 4.709 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)ccc32)cc1 223375742 SVIIVNISQWBQLZ-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223814460 XHFJFXIWWCZXAJ-SFHVURJKSA-N 428.960 4.503 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1Cl 224995855 PAFLWHSQZIZCFI-IBGZPJMESA-N 442.987 4.628 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)cc2C)cc1 225171968 JSVBRKCARFIHLQ-JWGURIENSA-N 434.561 4.639 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2CC)cc1C 225172557 GXQFWALAHUPXKR-XZOQPEGZSA-N 433.581 4.737 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1F 225352406 JJFRJIANZKHSKN-DEOSSOPVSA-N 440.559 4.633 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc1 225677171 QNZXFHJFEIPNEO-IBGZPJMESA-N 430.589 4.557 0 40 IJAB CCOC(=O)c1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c(C)c1 225683616 MODDTANLHMIIOJ-IBGZPJMESA-N 428.554 4.769 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CN(C(=O)c3ccccn3)CCO2)n1 257269451 MPYONTHJMBKTTR-QFIPXVFZSA-N 441.453 4.608 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)c2ccccn2)CC1 257340313 ZFLQSDRXKVPPPG-UHFFFAOYSA-N 441.575 4.658 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3cccc(Cl)c3Cl)o2)cc1 408561520 JDHWHEAYOZEKDD-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB O=C(O)CC[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 408608041 MEVZGYKGSFZDAE-VWLOTQADSA-N 446.522 4.857 0 40 IJAB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1 408729545 CHXSNSZOUHLNPQ-WQRHYEAKSA-N 428.282 4.606 0 40 IJAB CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)n1 1775968739 TYMDCLPCQGLZRK-UHFFFAOYSA-N 443.591 4.927 0 40 IJAB CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(OC)ccc2ccccc12 641193 FDWSONIPSKXESA-QHCPKHFHSA-N 431.492 4.514 0 40 IJAB O=S(=O)(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 1587327 KMDFEPUKHNCZAN-UHFFFAOYSA-N 434.149 4.505 0 40 IJAB CCCCCOc1ccc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccncc2)cc1 2086025 ZBYZHKOEADVLIF-QHCPKHFHSA-N 430.508 4.562 0 40 IJAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 2438117 XJUXEFPGGBNUFE-JOCHJYFZSA-N 449.503 4.672 0 40 IJAB O=C(Nc1cccc(F)c1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6147002 DNFXAGMEIOKPOH-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccc(C)cc4)OC3=O)cc2OC)cc1 6798094 QKGTXPAFJXVLFE-STZFKDTASA-N 443.455 4.576 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCCC3)c2)cc1 8686575 OUMDQOXLJOJALL-UHFFFAOYSA-N 446.569 4.804 0 40 IJAB Cc1cc(C)cc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1 8836655 SCCMRIPRXCOSBH-UHFFFAOYSA-N 427.533 4.764 0 40 IJAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4cc5c(C)coc5cc4oc3=O)c2c1 8877178 OQEBFBADURVMNW-UHFFFAOYSA-N 444.487 4.547 0 40 IJAB biogenic C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc3cccnc23)c1 8893727 DTTTYIOCYIIURT-QGZVFWFLSA-N 443.528 4.627 0 40 IJAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3C)CC2=O)c1 8915785 HWVUCQLVKUOFCY-FQEVSTJZSA-N 441.531 4.931 0 40 IJAB Cc1c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C 9057224 GRBQCZZIQFHQEZ-UHFFFAOYSA-N 443.347 4.774 0 40 IJAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCCc1ccccc1)c1ccc(Cl)cc1 9073176 YQQRWCGHSRJUCB-GOSISDBHSA-N 439.968 4.828 0 40 IJAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccccc4F)n3C3CC3)n2)cc1 9111824 VDLIZPORSXATSQ-UHFFFAOYSA-N 448.531 4.531 0 40 IJAB CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9309601 ZPNSOLOXSDYRGJ-RPWUZVMVSA-N 439.544 4.916 0 40 IJAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3CC)c3ccccn23)cc1 9316882 BMWMMKHXLYBFJC-UHFFFAOYSA-N 427.504 4.966 0 40 IJAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCC)cc1OC 9409232 VROHAKWAGKCPMY-DEOSSOPVSA-N 435.524 4.925 0 40 IJAB CC(C)Cc1ccc([C@@H](NC(=O)c2nn(C)c(=O)c3ccccc23)c2cccs2)cc1 9647461 MLLAVPXTSLNMDV-JOCHJYFZSA-N 431.561 4.713 0 40 IJAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)cc1 9668735 SWRQIBSFJICDIE-UHFFFAOYSA-N 431.511 4.603 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(F)cc1 10025511 QYKZLWWDIYYMQY-NNPDTBDGSA-N 447.554 4.687 0 40 IJAB CCN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1O2 12086555 IUEBFAWKDRAGAN-XXBNENTESA-N 446.469 4.730 0 40 IJAB CC[C@H](Cn1ncc2ccccc2c1=O)NC(=O)c1ccc2c(c1)Sc1ccccc1O2 12182747 ZOWXAHACVUJBMZ-GOSISDBHSA-N 443.528 4.862 0 40 IJAB COc1ccccc1-c1nn(CN(C)Cc2ccccc2N2CCCCC2)c(=S)n1C 12544102 FIGZLQAAMZXVNQ-UHFFFAOYSA-N 437.613 4.706 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)c1 12601435 VHMTZCFUKHNVER-UHFFFAOYSA-N 442.519 4.648 0 40 IJAB CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)s1 12609486 WOUOEOMPRHBFSM-CQSZACIVSA-N 443.598 4.866 0 40 IJAB COc1ccc(-c2cc(N[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc2OC)cc1 12790180 FJBWPILCZYGCRT-MRXNPFEDSA-N 434.492 4.581 0 40 IJAB O=C(CN1CCC(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cc1Cl 12795086 GQRXVMYPOASIRC-UHFFFAOYSA-N 435.749 4.636 0 40 IJAB CC(C)(C)c1cc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)n(-c2ccccc2)n1 13113079 QQPYSKWMSGWYME-UHFFFAOYSA-N 436.585 4.704 0 40 IJAB c1ccc(-n2cc(CNCc3ccc(CN4CCOCC4)cc3)c(-c3cccs3)n2)cc1 14242867 SZCAPEFWUWFVRE-UHFFFAOYSA-N 444.604 4.723 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1 15437389 MTXBKGYSSGCFSJ-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1 17098416 FYGVRMVHUCJSCC-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB COC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1Cl 18097862 NWYAFNXZIXYAFB-MYNGYRLFSA-N 443.886 4.523 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19578786 HKLSQNYBTTUOKI-CUBQBAPOSA-N 430.592 4.783 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 19645168 WBVJKQKVGKIRCQ-XIRDDKMYSA-N 446.613 4.765 0 40 IJAB CCOc1ccc(Cc2ccc([C@H]3CCCN(C(=O)c4cc(C(C)C)n[nH]4)C3)nc2)cc1 19688237 VZTGMVDJCQBQKO-NRFANRHFSA-N 432.568 4.937 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)Cc3cc(OC)ccc3OC)c2)cc1 19691332 YFVVQCLILVGDBW-VWLOTQADSA-N 446.547 4.989 0 40 IJAB CCc1ncc(CN2CCC[C@@H]2c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)cn1 19703759 REERGXNNWBWVFJ-OAQYLSRUSA-N 445.489 4.740 0 40 IJAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1 19937663 MEGLPYFSKUCLQS-UHFFFAOYSA-N 443.934 4.862 0 40 IJAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)oc12 20061413 SUQYYKAZDCMZCH-UHFFFAOYSA-N 440.452 4.634 0 40 IJAB C[C@H]1CN(CCOc2ccc(-c3n[nH]cc3-c3ccc(Cl)cc3)c(O)c2)C[C@H](C)O1 20590802 BIZAJYNCAAMPKZ-HOTGVXAUSA-N 427.932 4.591 0 40 IJAB COc1cc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1 21898692 KVGKEAOIADORAZ-UHFFFAOYSA-N 444.575 4.570 0 40 IJAB COc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(-c3ccccc3C)nn2)CC1 22494053 KULJJWWVPWCFIJ-UHFFFAOYSA-N 436.943 4.969 0 40 IJAB Cn1ccnc1[C@H](NC(=O)c1cc2ccc(Br)cc2[nH]1)c1ccc(Cl)cc1 29975095 LSBRZDBBZIJBDF-GOSISDBHSA-N 443.732 4.837 0 40 IJAB COCCn1c(SCc2noc(-c3ccc(OC)cc3)n2)nc2cc(Cl)ccc21 32754545 XIVPLVWNJWVPST-UHFFFAOYSA-N 430.917 4.687 0 40 IJAB O=C(c1ccc2nccnc2c1)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 32809513 PYZAGTQIUJOSPN-UHFFFAOYSA-N 448.979 4.970 0 40 IJAB O=c1cc(CSc2nnc(-c3ccccc3F)n2C2CC2)nc2sc3ccccc3n12 32911180 CHEMNFLEIHTORL-UHFFFAOYSA-N 449.536 4.934 0 40 IJAB CN(C[C@@H]1CCCN(c2nc(-c3cccnc3)nc3ccccc23)C1)C(=O)OC(C)(C)C 40158230 SXLYOYJZGZZJGK-SFHVURJKSA-N 433.556 4.775 0 40 IJAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccc(C)cc1 44905056 DYZIEHNPJNTQFV-JOCHJYFZSA-N 449.016 4.950 0 40 IJAB Cc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc(C(F)(F)F)cc3)n2)cc1 57486899 ILRUBQDHAXQMIB-UHFFFAOYSA-N 440.425 4.849 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1 59475319 QPUXOXIYXJIOPJ-UHFFFAOYSA-N 446.532 4.769 0 40 IJAB Cc1ccc([C@@H]2CCCN2C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)cc1C 64530761 WODAHECLKIUANC-QHCPKHFHSA-N 441.535 4.530 0 40 IJAB O=C(c1sc2ccccc2c1C[C@H]1CCCCCN1Cc1ccccn1)N1CCOCC1 72380096 HRGLJZOKOFXMNX-OAQYLSRUSA-N 449.620 4.756 0 40 IJAB O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1 77099346 OJOYMXACWDIAOL-UHFFFAOYSA-N 438.535 4.578 0 40 IJAB CO[C@@H](C)c1noc(CCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1 79015639 IFMJKDPPHBYMOL-JTQLQIEISA-N 441.340 4.702 0 40 IJAB O=C(Cn1c(C(F)(F)F)nc2c1CCCC2)N1N=C(c2cccs2)C[C@@H]1c1ccco1 95446958 PANBJHUJGRVRSM-MRXNPFEDSA-N 448.470 4.813 0 40 IJAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c1 102706396 GCMPOJXQRBLRKU-QLBJFCOMSA-N 442.515 4.672 0 40 IJAB COc1ccc(OC)c([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(O)=C32)c1 102753351 UOKCEFADCNHZRQ-ZSEKCTLFSA-N 436.443 4.855 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 223226850 OANXBECSHLJHQQ-LJQANCHMSA-N 430.976 4.669 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3cccc4ccccc34)o2)cc1 223403279 MULMIWAPJCPELY-UHFFFAOYSA-N 434.517 4.814 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 223516296 DATQGESUJMKHFJ-OAQYLSRUSA-N 426.626 4.604 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(C)cc3)c(Cl)c2)cc1 224022047 MSTISTVXNGYOOW-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224393256 JKAGVSMIAWKRNW-LJQANCHMSA-N 425.331 4.619 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225224904 FSLPDESQXZNGFK-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 225497704 RVHISPNCVJODCX-DEOSSOPVSA-N 432.589 4.555 0 40 IJAB O=C1CCCN1c1cccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 225646336 HPTGOBIPWPJEHQ-UHFFFAOYSA-N 427.879 4.972 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 255936327 FNXVZRQNLAPDIM-UHFFFAOYSA-N 449.967 4.700 0 40 IJAB O=C(O)CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cccc(OCc2ccc(F)cc2)c1 257281355 OOUUIBUJKBVLKF-UHFFFAOYSA-N 445.849 4.924 0 40 IJAB O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@@H](Cc2ccc3cc[nH]c3n2)C1 257308113 TVLVTUKFWCBIRT-IBGZPJMESA-N 426.520 4.638 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@@H]2CN(C(=O)CCCc3ccc(F)cc3)CCO2)n1 257323654 WLGRDHZROIQABW-QHCPKHFHSA-N 434.515 4.591 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@H](CC)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 260512515 XLCZUYSPQNMQNM-HSZRJFAPSA-N 430.614 4.680 0 40 IJAB CCOC(=O)c1c(NC(=O)COc2ccc(C=O)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 408598793 BHGYLRYSGWBOGS-MRXNPFEDSA-N 443.565 4.906 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccc(F)cc2)cc1 409061088 UXWOMGHWKOKVOC-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1 409268930 ZUFLIXJISFHMHN-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB COc1ccccc1NC(=O)Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 409373915 ZQBUMCFUVVEROQ-UHFFFAOYSA-N 445.544 4.651 0 40 IJAB NC(=O)/C=C\c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 409416137 MOQMVWQMYPCICM-PLNGDYQASA-N 445.538 4.943 0 40 IJAB COc1ccccc1C1(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CCC1 504920614 VBMSSBNHKLRCFP-UHFFFAOYSA-N 431.414 4.616 0 40 IJAB Cc1c(Br)ccc(-n2nc3cc(Cl)c(N)c(Br)c3n2)c1C 575414795 JOTGSPJGAMJFGD-UHFFFAOYSA-N 430.531 4.798 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@H](c2csc3ccccc23)N(C)C)c1 575621378 NUZDMALTWWBXET-GOSISDBHSA-N 433.371 4.705 0 40 IJAB C[C@@H]1Cc2cc(-c3ccc(CNC(=O)c4nnn(C5CC5)c4C(F)(F)F)cc3)ccc2O1 677466096 JWIYEEYUQQJONB-CYBMUJFWSA-N 442.441 4.552 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1c1nc(-c2cnn(-c3ccccc3)c2)no1 685364345 ILEODPFBTPKGTI-IBGZPJMESA-N 449.898 4.562 0 40 IJAB C[C@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1Br)c1ccccc1 682899 AYOHVMYHPNGSTK-NWDGAFQWSA-N 427.136 4.856 0 40 IJAB Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(Cl)cc1Cl 777929 PKKOYODIRMHSHU-UHFFFAOYSA-N 431.060 4.606 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccc(F)cc3)cc2c1 1327349 WPZJBMFTWIIISW-UHFFFAOYSA-N 431.467 4.910 0 40 IJAB COc1ccc(OC)c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1 1516032 OANAGSRUURXISH-UHFFFAOYSA-N 448.426 4.746 0 40 IJAB CCCOc1ccc(-c2csc3ncn(CC(=O)OC4CCCCC4)c(=O)c23)cc1 1911951 HLJJTUOHQSYOSA-UHFFFAOYSA-N 426.538 4.790 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)c1C 2364657 NCGCOCOGPMKPDK-UHFFFAOYSA-N 448.548 4.846 0 40 IJAB CCCCCCOc1ccccc1/C=c1/sc2nc(-c3ccc(Cl)cc3)nn2c1=O 2376839 YMQPPJXNQXIALE-HMMYKYKNSA-N 439.968 4.978 0 40 IJAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2cc(Cl)cc3c2OCOC3)CC1=O 2653967 UWZZWGBTLWJBLV-JKSUJKDBSA-N 443.927 4.816 0 40 IJAB O=C(NCCC1=CCCCC1)c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1 3051726 KEBPVVMOGCDFAR-UHFFFAOYSA-N 439.968 4.948 0 40 IJAB C[C@@H]1CCc2c(sc3nc(COC(=O)C(C)(C)Oc4ccc(Cl)cc4)[nH]c(=O)c23)C1 3371265 FEDGJAPIXOASEK-GFCCVEGCSA-N 446.956 4.664 0 40 IJAB CCc1ccc([C@@H]2CN3C(=O)CN([C@H](C)CC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 4084142 CYCISJJEWYAGFQ-OKTISSRRSA-N 429.564 4.560 0 40 IJAB biogenic CCCCCSc1nc2ccc(NCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2s1 5392830 NTVUXMOOHULQEI-SLDRDFCHSA-N 427.595 4.755 0 40 IJAB O=c1/c(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)sc2nc3ccccc3n12 8407588 KYOOUOQKDDLFSK-CIAFOILYSA-N 436.895 4.828 0 40 IJAB CCCCN1C(SCC(=O)Nc2ccc(C(C)C)cc2)=NS(=O)(=O)c2ccccc21 8757172 UZBQZOFPVADKTD-UHFFFAOYSA-N 445.610 4.847 0 40 IJAB COc1cccc(C(NC(=O)c2cccc(Cl)c2)NC(=O)c2cccc(Cl)c2)c1 8763521 CNQZDKIPWYEEHM-UHFFFAOYSA-N 429.303 4.861 0 40 IJAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 8810767 NKFINGVVTZGTQT-INIZCTEOSA-N 444.503 4.517 0 40 IJAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1C 8862389 JBVGKCNNSOUJQA-HHHXNRCGSA-N 437.499 4.954 0 40 IJAB O=C(Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccco1 8986397 ZFQXIRPOGLTWFO-UHFFFAOYSA-N 434.304 4.966 0 40 IJAB COc1cccc(-n2cnnc2SCC(=O)Nc2ccccc2Oc2ccccc2)c1 9111846 REDNPSVDDZGZCP-UHFFFAOYSA-N 432.505 4.799 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)S2 9197956 FPQNFHPMKJNBHB-OALUTQOASA-N 427.961 4.509 0 40 IJAB CCc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1 9225806 KGQDNWSOWZKFNP-RUZDIDTESA-N 432.520 4.868 0 40 IJAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(OC)cc1 9327933 NFBARNLQKMPPJF-UHFFFAOYSA-N 437.565 4.739 0 40 IJAB Cc1c(CCC(=O)N(C)CCO)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9341609 LVHWWIAVFRMIHA-UHFFFAOYSA-N 439.895 4.551 0 40 IJAB O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)Nc1ccccc1F 9368304 IQVGNUDFUUDCBE-UHFFFAOYSA-N 438.509 4.814 0 40 IJAB O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(Cl)cc1)NC[C@@H]1CCCO1 9674100 MOPSCTQKJFJFIF-SFHVURJKSA-N 445.947 4.924 0 40 IJAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc(Cl)cc1Cl 9730256 SKEPTYOCNJGGFA-UHFFFAOYSA-N 446.212 4.544 0 40 IJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9738756 MOZRYANJWLXVRB-UHFFFAOYSA-N 446.981 4.724 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)o1 9779631 BLZYYISCYPOUBU-UHFFFAOYSA-N 440.912 4.963 0 40 IJAB C[C@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1ccc(Oc2ccccc2)cc1 9779891 KWSSMAHSNHPZFD-HNNXBMFYSA-N 449.511 4.710 0 40 IJAB Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)c3ccc(F)cc3)n2)cc1 9847128 OUMRGTMWPWJXFL-UHFFFAOYSA-N 429.499 4.947 0 40 IJAB CCc1ccc(NC(SCc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974327 UGOHMAZKEZNNJO-UHFFFAOYSA-N 443.956 4.510 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)s2)cc1OC 11585724 AAMALLVSTLUCKT-SFHVURJKSA-N 448.548 4.989 0 40 IJAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)C1(S(=O)(=O)c2ccccc2)CCCC1 12271520 CKGMYIPZVLIFID-UHFFFAOYSA-N 448.516 4.814 0 40 IJAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)s1)C1CC1 12782893 IPGYSSDYVYXERL-JTQLQIEISA-N 444.504 4.582 0 40 IJAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1CCCN(C(=O)c2ccco2)C1 12796797 HPNBKDFFZMKGSO-QIRBCQBHSA-N 440.543 4.545 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1ccc(C)c(C)c1 12869263 ZQDAIRFUZYVZMY-HXUWFJFHSA-N 440.569 4.749 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nc3ccccc3c2=O)c(C)c1 13145441 POGOAZZHRJCRLP-LJQANCHMSA-N 443.572 4.972 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc3c(C)ccc(C)c3s2)c(F)c1F 14270825 DJCWWLJLVNZDID-UHFFFAOYSA-N 443.447 4.605 0 40 IJAB O=C1S/C(=C/c2ccc(I)o2)C(=O)N1c1cccc(Cl)c1 15019184 CCIPKEPWYCCCDR-YRNVUSSQSA-N 431.638 4.779 0 40 IJAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17101382 ISKXHKDXRCKRJA-CVQXOBEKSA-N 437.495 4.685 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCCN2C(=O)COc2c(C)cccc2C)n1 19236055 OWGKRWFGMGPARV-QHCPKHFHSA-N 430.552 4.905 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2C(=O)CCc2ccccc2)c1C 19558277 FHQRFFJYFKUJBB-NRFANRHFSA-N 433.556 4.501 0 40 IJAB COc1c(C)cccc1C(=O)N1CC[C@@H](c2ccc3c(NCc4ccccc4)n[nH]c3n2)C1 19705082 YLHHUUPLFFURDO-LJQANCHMSA-N 441.535 4.517 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccccc1Cl 19818181 LFOLIAKJIGFKHU-NHCUHLMSSA-N 439.943 4.851 0 40 IJAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)C1=C(c2ccccc2)SCCO1 20744674 QIIOGAPMNAHVTQ-FQEVSTJZSA-N 428.985 4.725 0 40 IJAB CCOc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1 21100004 SKVOBBYUKFKTMT-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB CC(C)Oc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 22399151 LNGXKOJSPJSAQO-UHFFFAOYSA-N 448.541 4.508 0 40 IJAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1)c1ccccc1 22428049 GZXRWPPBXZQSAY-QHCPKHFHSA-N 436.577 4.766 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(Cl)cc2)cc1 22430962 ONBQXYYNEIZOPP-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB CSCC[C@@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1nc2ccccc2s1 23935484 LBAPTWGXEMHSBE-CRAIPNDOSA-N 443.619 4.710 0 40 IJAB Cc1nc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n(C2CCCCC2)c1C 24932900 SMVVXERKSYUYSY-INIZCTEOSA-N 435.615 4.740 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(Cc1ccc(Br)cc1)C1CC1 25088939 FIPVTDNFTMDWMT-UHFFFAOYSA-N 438.369 4.985 0 40 IJAB O=C(COC(=O)Cc1cccs1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 32942919 LAOBBOCLWYVKEQ-UHFFFAOYSA-N 439.558 4.644 0 40 IJAB Cc1cccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 34687341 DXWCOMRSAFWUMM-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1c[nH]nc1-c1ccc(Cl)cc1)CC(O)=N2 36359756 GGRAZAQNGFCQAX-CYBMUJFWSA-N 440.294 4.791 0 40 IJAB COc1ccc(OC)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c1 36616383 MKVMRPYLHCMEFS-UHFFFAOYSA-N 428.492 4.876 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(C)c2)c1 46078707 MPEUJBIWNSLIRR-UHFFFAOYSA-N 430.504 4.858 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(F)cc3)no2)c1 49001779 DECDTXYGRAOYPH-UHFFFAOYSA-N 429.498 4.738 0 40 IJAB Cc1ccc(F)c(C(=O)OCC(=O)N2CCC[C@H]2c2ccc(Cl)c(Cl)c2)c1N 64184391 SMIUJFSHECDDGG-INIZCTEOSA-N 425.287 4.544 0 40 IJAB Cc1cccc(CNC(=O)C2(Cc3cccc([C@H]4CCCN(C)C4)c3)CCOCC2)c1C 72372276 WJYAUZUKBWMVGR-SANMLTNESA-N 434.624 4.768 0 40 IJAB CCS[C@@H]1CCCC[C@H]1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 79022008 MVCQEDMQWARRNW-TZMCWYRMSA-N 432.899 4.776 0 40 IJAB COc1ccc(-c2noc(CNC(=O)CSCc3ccc(Cl)c(Cl)c3)n2)cc1 95482474 BIULGACBQJBPGG-UHFFFAOYSA-N 438.336 4.602 0 40 IJAB OCCCc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C=C(c1ccc(Br)cc1)N2 100869026 LGYNJJUYBXYEMY-GOSISDBHSA-N 445.748 4.675 0 40 IJAB CN1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3OCc3ccccc3)cc2)CC1 219776119 FOKNQBCZIMDYDM-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB CN(c1cccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)c1)S(C)(=O)=O 222410212 ODPXKHUZENBHRW-UHFFFAOYSA-N 426.563 4.627 0 40 IJAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222980570 FYBOOQWKUPDNGN-HNNXBMFYSA-N 437.367 4.836 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 223032659 JCHAWJPXPYIGCW-NRFANRHFSA-N 426.626 4.952 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 223131916 LRMCYSQOFJZESH-NRFANRHFSA-N 426.626 4.952 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1C 223320571 RKFMYEUIGMSWOT-OYDLWJJNSA-N 432.593 4.641 0 40 IJAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223562214 OKKBJKDPAXHUGW-MHZLTWQESA-N 444.575 4.924 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223899399 MJVBNXOGTULALQ-LJQANCHMSA-N 442.600 4.843 0 40 IJAB CCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OCC 225772108 GDGCBVYMWZJYSL-UHFFFAOYSA-N 425.525 4.647 0 40 IJAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4conc4-c4ccccc4)cc32)cc1 225869707 OLBHXHDAVSBYLP-UHFFFAOYSA-N 439.471 4.805 0 40 IJAB C[C@@H]1CCCCN1c1ccc(NC(=O)c2ccccc2I)cc1N 226266230 NMZHASJGJYAKRJ-CYBMUJFWSA-N 435.309 4.505 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257313750 UTYPAFQODFFOAO-LJQANCHMSA-N 432.854 4.940 0 40 IJAB Cc1cc2c(nc3s/c(=C\c4ccc(OC(C)C)cc4)c(=O)n32)c(Br)c1C 408980790 XNKOSZOSFGYAQH-YVLHZVERSA-N 443.366 4.623 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@@H](C)C[C@H]2[C@@]1(O)C(F)(F)F 409052996 GAOKWIKVFOPNDW-SKCRNORWSA-N 439.261 4.646 0 40 IJAB Cc1cc(C)c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 409131915 ZDHMUWDVSRAPPZ-UHFFFAOYSA-N 448.894 4.689 0 40 IJAB Cc1cc(C(=O)N2c3ccccc3OC[C@@H]2C)cc(C(=O)N2c3ccccc3OC[C@@H]2C)c1 510443411 SITBTRIDKOJYEX-OALUTQOASA-N 442.515 4.850 0 40 IJAB O=C(c1ccccc1Br)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1 575615522 PXBCALIOGLYEQV-UHFFFAOYSA-N 430.268 4.749 0 40 IJAB C[C@@H](c1ccccc1)n1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)n1 675390918 PCNZEYRBMLWWPE-IBGZPJMESA-N 449.514 4.503 0 40 IJAB COCc1nnc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)s1 938658 XGYYNTBKHDHFQX-UXBLZVDNSA-N 445.928 4.577 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 1020888 ZTGITZCTHZKTHH-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB CC(=O)Oc1cc2c(cc1Cl)[C@]1(C[C@H](c3ccccc3)O2)CC(C)(C)NC(=S)N1 1025542 KBGCHKOUMZJVDC-KNQAVFIVSA-N 430.957 4.631 0 40 IJAB CCCCCOc1ccccc1/C=c1/sc2nc(-c3ccc(Cl)cc3)nn2c1=O 2371390 HOZRFHPUHNUQTQ-XMHGGMMESA-N 425.941 4.588 0 40 IJAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 2393585 TWPWVKFVWHJIPD-JNKLARPZSA-N 431.985 4.693 0 40 IJAB O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(Br)cc1 3073292 WPKFDVCXOOILGI-UHFFFAOYSA-N 439.132 4.982 0 40 IJAB CCCCCCn1nc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2c1=O 3355657 XLRFHBRGIDQGOH-UHFFFAOYSA-N 432.476 4.611 0 40 IJAB C[C@@H](COc1ccccc1)COc1ccccc1/C=c1\sc2nc3ccccc3n2c1=O 8426265 ULNKMOKKYYFWLS-XHFXOGKZSA-N 442.540 4.551 0 40 IJAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)c(C)c1 8840638 RVNLINRDOCHTLL-UHFFFAOYSA-N 434.561 4.892 0 40 IJAB COCCc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1 9223880 MUYPDSQHRLXZLE-SANMLTNESA-N 444.531 4.641 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(-c3ccccc3)cs1)CC2 9348416 VQMMTLHZDUZQTP-UHFFFAOYSA-N 426.563 4.504 0 40 IJAB CC(C)N(C(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1)C(C)C 9555970 KPNGZDGKZBKIGQ-UHFFFAOYSA-N 426.538 4.922 0 40 IJAB COCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1 9631973 AJHZRJCWCCYENC-UHFFFAOYSA-N 426.929 4.701 0 40 IJAB CCc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3ccccc32)cc1 9855616 LLTUBAVUHSOWKQ-UHFFFAOYSA-N 438.527 4.996 0 40 IJAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)c1c[nH]c(C(=O)N2CCCC2)c1 9995089 GOYDDWOOCOECCF-UHFFFAOYSA-N 448.573 4.897 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccccc3S(C)(=O)=O)nc12 10187495 CKKJSESBMIYJDM-UHFFFAOYSA-N 436.558 4.855 0 40 IJAB O=C(Cc1ccc(F)cc1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1 10337707 ZMISYTMZQZOGFK-UHFFFAOYSA-N 428.920 4.951 0 40 IJAB O=C(C[C@H]1C(=O)Oc2ccccc2N1C(=O)Nc1cccc(Cl)c1)Nc1ccccc1 10384981 OVVNTJZBMLTBBC-IBGZPJMESA-N 435.867 4.695 0 40 IJAB O=C(Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(-c2nc3ccccc3s2)o1 10717053 BTLUFFNUKBVGBU-UHFFFAOYSA-N 431.517 4.542 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccn23)cc1 12342101 FRWFXPHYPNXZDE-UHFFFAOYSA-N 433.895 4.975 0 40 IJAB COc1ccccc1NC(=O)N1CCn2cccc2[C@@H]1c1ccc(Br)cc1 12344072 GOKIGZHVOIJDKY-FQEVSTJZSA-N 426.314 4.896 0 40 IJAB O=C1CCCN1c1ccc(/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1 12941660 VADNFHVPYQHTFS-GXDHUFHOSA-N 432.520 4.527 0 40 IJAB Cc1ccccc1-c1nnc(SCc2nnc(-c3ccccc3Br)o2)n1C 13108808 MCHZXCRZRQQFLR-UHFFFAOYSA-N 442.342 4.895 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)N(C)Cc4ccc5c(c4)OCCO5)sc32)cc1 13117144 PLAHLSYEEWSUDI-UHFFFAOYSA-N 447.560 4.806 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)C(c1ccccc1)c1ccccc1 13522854 VGBRODJKNJDXLD-SANMLTNESA-N 440.587 4.995 0 40 IJAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 14010212 YVHPQQUNZJXPFI-VQIMKDEXSA-N 432.879 4.758 0 40 IJAB CCOc1ccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)cc1Cl 15866391 ANZATPZEYWOANC-JKSUJKDBSA-N 434.725 4.634 0 40 IJAB Cc1cc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)ccc1Cl 16282304 JLLSQLOWRPFGHY-UHFFFAOYSA-N 447.727 4.545 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCN(C)C)C3=O 16749898 FICWBTBAASBCTF-QHCPKHFHSA-N 432.564 4.896 0 40 IJAB COc1cc(CN2CCC(c3nnc(-c4ccc(C)s4)o3)CC2)cc(OC)c1OC 19217827 HRUNZVGSVPZJPH-UHFFFAOYSA-N 429.542 4.512 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]([C@@H](NC(=O)Cc2ccccc2)c2ccccn2)C1 19235951 QXFYHGYGINJKEF-WNCULLNHSA-N 443.591 4.711 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2ccccn2)C1 19448849 KZZIYEOAAWFPGG-SANMLTNESA-N 447.604 4.800 0 40 IJAB Cc1cc(Cc2ccc(Cl)cc2)cc(C2CCN(CC(=O)NCc3ccccn3)CC2)n1 19691663 CYEOJLCXRIHXMB-UHFFFAOYSA-N 448.998 4.525 0 40 IJAB COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2ccnc3ccccc23)cc1 19713153 MCIBIBJWGSTNET-FTJBHMTQSA-N 429.564 4.789 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc2nn(-c3ccccc3)nc2c1 20609860 HXHXCKSKQPASQB-UHFFFAOYSA-N 437.297 4.752 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 22506276 UTVXRVJDTBEEMB-UHFFFAOYSA-N 434.732 4.831 0 40 IJAB O=C(NCc1ccc(F)cc1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2 25391385 GSVLSUMHZMIPFW-UHFFFAOYSA-N 425.507 4.862 0 40 IJAB aggregator C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1 26463787 UJICZGDUDXNDFW-OAHLLOKOSA-N 425.882 4.504 0 40 IJAB C[C@@H](NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)[C@H]1COc2ccccc2O1 28285559 YLZJAKSGXCVLLN-IVZQSRNASA-N 436.895 4.551 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 31876011 FYNZWVJOPBPENF-INIZCTEOSA-N 435.476 4.563 0 40 IJAB CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1Br 32125086 MYVWKYKUVXYUOA-UHFFFAOYSA-N 437.359 4.529 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 40018308 UPPJAEXWSLHVNA-LJQANCHMSA-N 440.565 4.608 0 40 IJAB O=S(=O)(c1csc(-c2ccc(Br)cc2)n1)N1CC[C@H]1c1ccccc1 58411429 ASPUWAAHCGUUOO-INIZCTEOSA-N 435.368 4.708 0 40 IJAB COC(=O)c1ccccc1CSc1nnc(-c2sc3ncccc3c2N)n1C1CC1 64370088 XGJHVOADLLQLCF-UHFFFAOYSA-N 437.550 4.551 0 40 IJAB CN1c2cc(Cl)ccc2-c2nc(SCc3cc(F)cc(F)c3)ncc2S1(=O)=O 67260214 RIGCESOXSSTXKD-UHFFFAOYSA-N 439.896 4.506 0 40 IJAB CC(C)Cn1ccc2c(NC(=O)Cn3nc(-c4ccc(Cl)cc4)ccc3=O)cccc21 71286256 SMJSYFXHNGDIQI-UHFFFAOYSA-N 434.927 4.813 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(c2ccc(Nc3ncccc3C)cn2)CC1 72374211 YFAWEZMDLKZVKB-UHFFFAOYSA-N 430.552 4.876 0 40 IJAB CCOc1cc(C(=O)N[C@H]2CCCO[C@@H]2c2ccc(C)cc2)cc(OCC)c1OCC 78967006 VQKXAALWEVTYLV-NZQKXSOJSA-N 427.541 4.841 0 40 IJAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CN[C@H](C)c2ncn[nH]2)cc1F 95467785 GJBQVVPTAROJPZ-QGZVFWFLSA-N 434.519 4.826 0 40 IJAB COc1ccc(F)cc1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2OC)c(F)cc1F 95965886 ADFYUNMYFTZKBP-UHFFFAOYSA-N 448.372 4.765 0 40 IJAB CCOCCOc1ccc(Br)cc1CNCc1cccc(N2CC=CC2)c1 101247886 LLJMDUXOKNVFFG-UHFFFAOYSA-N 431.374 4.530 0 40 IJAB COc1cc(OC)c([C@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3nc(C)nn32)cc1OC 102704748 HZJFKSPTKVQDIE-FYSMJZIKSA-N 446.507 4.678 0 40 IJAB CC(C)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220244874 SQOAYKADJZVDOQ-CYBMUJFWSA-N 429.369 4.910 0 40 IJAB CCc1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699568 ZFBOOKRTQVUCGO-GOSISDBHSA-N 429.369 4.739 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 222501929 JKNNSVNNKRYDCV-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB Cc1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1 222751634 FQZNUACUUBXMDI-UHFFFAOYSA-N 444.556 4.660 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 224084134 AUSXYOQVABRFNB-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3cccc(C)c3C)ccc2C)cc1 224323317 SFJBEWIFCPRXEP-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224513553 CRRBAZSFVZSILR-RTBURBONSA-N 427.371 4.843 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 224765281 ZLZAYSPIIOFWHS-QFIPXVFZSA-N 448.966 4.746 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 224942488 ZJSBLMUQUWYZQF-DEOSSOPVSA-N 440.653 4.850 0 40 IJAB O=C(O)CN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 225057334 ALKFBSIATQCWCA-UHFFFAOYSA-N 447.512 4.699 0 40 IJAB COc1cccc(-c2noc(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1 225822256 HXHFOSWRLSOQDU-UHFFFAOYSA-N 442.850 4.904 0 40 IJAB C[C@]12CC[C@@H](CNC(=O)c3cc(F)ccc3F)[C@H](O)[C@](C)(C[C@@H](c3ccccc3)C1)O2 257211228 BXZZAMOSOOLJKC-NVGXVCEOSA-N 429.507 4.577 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5cccc(F)c5[nH]4)C3)o2)c1 257242301 IBVWEZGSCSRLIM-GOSISDBHSA-N 433.483 4.914 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)Oc3ccccc3F)CC2)n1 257260881 LEWDDXROUPWMDI-YFVAEKQCSA-N 448.542 4.844 0 40 IJAB Cc1ccc(F)c(NC(=O)CN2CCC[C@@H]2Cc2c(C(=O)O)sc3ccccc23)c1 257325959 WVEZBQWZTSQIDB-OAHLLOKOSA-N 426.513 4.693 0 40 IJAB Cc1cc(CN2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cs1 257340531 ZGPCSBSZTRGBSM-JOCHJYFZSA-N 439.629 4.510 0 40 IJAB O=C(N1CC[C@@H](c2cccs2)S(=O)(=O)CC1)C1(c2ccc(Cl)cc2)CCCC1 390828407 AWMIQSNRNZJLHV-IBGZPJMESA-N 438.014 4.602 0 40 IJAB CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)N(C)C1=S 409045848 IWPYDYMMVHVUQP-BOPFTXTBSA-N 449.345 4.587 0 40 IJAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC 409094150 CZBHCYPRQNFICD-GFQQVXNGSA-N 441.933 4.514 0 40 IJAB Cc1ccccc1COc1ccccc1-c1nc(-c2ccc(N3CCOCC3)nc2)no1 518613239 UHQCCVSOKYYPCW-UHFFFAOYSA-N 428.492 4.523 0 40 IJAB COc1ccc(-c2nnc(N3C[C@H](C)[C@H]4CCCC[C@@H]43)n2CCCOCC(F)F)cc1 1768475258 NOMMGVDPATVLIB-DBVUQKKJSA-N 434.531 4.640 0 40 IJAB CN1CCCCCOc2ccc(C(=O)NCc3ccccn3)cc2Cc2cccc(c2)C1 2037949577 NNJKIJKIXYPXAG-UHFFFAOYSA-N 429.564 4.597 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C[C@@H]1O 2332242810 SAXCNWKEAYROPT-WKZKVMAPSA-N 429.486 4.808 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)no1 905111 BOSDBPNDDOIAIK-UHFFFAOYSA-N 444.536 4.562 0 40 IJAB Cc1sc2nc(C3CC3)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2c1C 1377410 WNPFURVHQUTASP-UHFFFAOYSA-N 427.551 4.688 0 40 IJAB CCCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CCCCC2 2082377 SYPVEOZFXDIRHN-PKNBQFBNSA-N 427.522 4.964 0 40 IJAB CCCCCCOC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2371780 ANBCGROGPGWHMZ-UHFFFAOYSA-N 446.507 4.681 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 2450002 AVMCMOABEOPSAQ-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB Cc1cc(C)n2c(SCC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)nnc2n1 2618564 ZWIHSLLLBVFJNA-UHFFFAOYSA-N 437.544 4.516 0 40 IJAB COC(=O)c1sc2ncn3nc(COc4ccc(-c5ccccc5)cc4)nc3c2c1C 2804713 RPMLJPDAFWEMPX-UHFFFAOYSA-N 430.489 4.680 0 40 IJAB Cc1ccc(C(=O)[C@H](OC(=O)CCc2nc3ccccc3c(=O)[nH]2)c2ccc(C)cc2)cc1 3307524 AUYHPVFMYIUIGB-AREMUKBSSA-N 440.499 4.640 0 40 IJAB Cc1ccc(-c2nnc(S[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)n2N)cc1 3531134 XDIXAIDWLZRSML-HXUWFJFHSA-N 433.512 4.579 0 40 IJAB COc1ccc([C@H]2SCC(=O)N2c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1 4165405 JBYLQVKRGDJTQH-SJAGGWKPSA-N 427.595 4.793 0 40 IJAB aggregator COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C 8443912 OYGLKMBISWIZGY-OAHLLOKOSA-N 449.389 4.602 0 40 IJAB Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1 8670876 HQLHAQQVVQQMFJ-UHFFFAOYSA-N 433.943 4.770 0 40 IJAB CC(C)CNC(=O)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8759060 PMHRVSLLXZSXSP-GOSISDBHSA-N 437.971 4.837 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)NCc3cn4cc(C(F)(F)F)cc(Cl)c4n3)cc2)n1 9335334 HCEQEYAEZRVOHG-UHFFFAOYSA-N 447.848 4.739 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccccc1C(F)(F)F 9603320 SCFJRUMNIPYUSN-HXUWFJFHSA-N 445.441 4.855 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccn2)cc1 9679300 XLOAFHFXXUXQNV-DEOSSOPVSA-N 438.487 4.707 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)cc1 9768014 SNJUBLAWVHVOQT-UHFFFAOYSA-N 443.576 4.663 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3Cl)cc2)cc1 10010906 YCLLKJKBOHGPQU-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)cc1OC 12495573 YYVUZJGYXZNHJB-IBVKSMDESA-N 444.487 4.717 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4oc(C)nc4c3)ccc2C)c1 12740541 ZVSFGDOKWOHEIL-UHFFFAOYSA-N 435.505 4.806 0 40 IJAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCOc1ccc(Cl)cc1Cl 13148467 QJHKPQODAXIJMD-UHFFFAOYSA-N 441.314 4.868 0 40 IJAB Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)coc2c1 15995868 DAXLVJIIWJRLOW-UHFFFAOYSA-N 434.517 4.748 0 40 IJAB COc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4cccs4)C[C@H]23)cc1 19557783 WXIUXVDQZPPGCJ-UBFVSLLYSA-N 432.589 4.887 0 40 IJAB CCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22112248 MNXIGTBIWKPKPX-UHFFFAOYSA-N 428.707 4.750 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1nc(-c3ccsc3)no1)CC2 23983314 LCAUNPGHITVAQA-HSZRJFAPSA-N 433.533 4.963 0 40 IJAB O=C(Oc1ccc(C2SCCS2)cc1)c1ccccc1I 24103993 NQXGCVRJBNGNFH-UHFFFAOYSA-N 428.316 4.989 0 40 IJAB Cc1ccc(Nc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)n2)cc1C 32604193 JDCOCZNZAVQLQF-UHFFFAOYSA-N 444.461 4.831 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 35314130 CBULWXKYNLOBCI-UHFFFAOYSA-N 434.414 4.603 0 40 IJAB Cc1ccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(-c2nc(C3CC3)n[nH]2)c1 40150961 CPOLYAWIDATTDX-UHFFFAOYSA-N 440.429 4.665 0 40 IJAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 40286114 JKIAYOKFLYVMAE-HNNXBMFYSA-N 435.332 4.851 0 40 IJAB CCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2ccc(OC)c(Cl)c2)C1 44803592 SBGZBYNEOYTBIP-HNNXBMFYSA-N 440.931 4.546 0 40 IJAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 57315289 VKAQIYKOZACMEO-VWLOTQADSA-N 433.596 4.789 0 40 IJAB Cc1n[nH]c(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 58022487 JRSPWQTVHLHLBA-UHFFFAOYSA-N 438.944 4.658 0 40 IJAB CC(C)CCn1c(COc2ccccc2)nnc1SCc1ccc(-n2ccnc2)nc1 72312943 KIEKAFQHZAQLPU-UHFFFAOYSA-N 434.569 4.776 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1cnn2c(C)cc(C)nc12 72370488 RYWDFDXXXCXPTG-IBGZPJMESA-N 447.608 4.518 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 85576447 PZNPHSFXILSZTM-LHCNFSBLSA-N 432.645 4.765 0 40 IJAB biogenic CC1=NN(c2ccccc2)C(=O)[C@@H]1C(c1ccccc1)[C@H]1C(=O)N(c2ccccc2)N=C1C 100365902 LAOAJQDORKNALF-ZEQRLZLVSA-N 436.515 4.848 0 40 IJAB COc1ccc(N2C(=O)/C(=C\Nc3cccc(C(C)=O)c3)c3ccccc3C2=O)cc1OC 103146241 DFDLAVRDGPFUES-JCMHNJIXSA-N 442.471 4.546 0 40 IJAB COc1cccc([C@@H]2CCCN2C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)c(F)c2)c1 106090567 UXSFFIBVFWPHET-JKSBSHDWSA-N 427.520 4.817 0 40 IJAB COc1ccccc1Nc1nc(N)nc(CSc2nc(-c3ccc(F)cc3)cs2)n1 216608465 OTDLVWQZHRTJEL-UHFFFAOYSA-N 440.529 4.761 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1Cl)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699843 QROBHICPTIAOLD-INIZCTEOSA-N 435.760 4.830 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1cccc2ccccc12)S(C)(=O)=O 222853716 MIEJUHYPJHZTPK-UHFFFAOYSA-N 444.984 4.664 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223096246 LYHFUGYENZPCGL-GOSISDBHSA-N 447.044 4.948 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1 223867870 XZEFIFSINIAYKN-PKTZIBPZSA-N 430.508 4.894 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NCC(C)C)c1 224165503 IIMUQNRXYIXPMV-IBGZPJMESA-N 430.976 4.525 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 224787384 WGTFRYJGPUANRZ-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 225149113 RBKZNWDCALGLCO-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225424241 JDSLHLKJWWTFKQ-DEOSSOPVSA-N 440.653 4.913 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 225688804 RSEUCAZMOQCHFI-LJQANCHMSA-N 442.575 4.692 0 40 IJAB Cc1csc(Nc2cccc(C3CCN(S(=O)(=O)c4ccc(F)c(C)c4)CC3)n2)n1 257247766 JAJCYXRWSQNBTN-UHFFFAOYSA-N 446.573 4.606 0 40 IJAB Cc1nccn1Cc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2 257294773 QVQXEEZJXPSYSF-ZEQRLZLVSA-N 439.563 4.513 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)c2)cc1 260561227 AMGCDIMTGWOOKK-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C 408695655 XDBIKZURASTYGT-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C1=O 409096718 LVBXFVHVTQRBDK-GKXUUXLPSA-N 434.517 4.596 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2c(F)cccc2Cl)C1=O)Nc1ccccc1Cl 409229822 AAGZCHVLBGPBGH-OVCLIPMQSA-N 425.268 4.808 0 40 IJAB CC(C)c1nc2n(n1)C[C@@H](NC(=O)c1cc(Cl)ccc1Sc1ccccc1)CC2 546851545 OXDLHKOPNRCNRF-INIZCTEOSA-N 426.973 4.951 0 40 IJAB CCN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 585105670 ANHGMWKHDKFKLF-XZOQPEGZSA-N 436.983 4.657 0 40 IJAB Cc1ccc(C2(C(=O)N3C[C@@H](c4ccccc4)[C@@H]4NCCCCC[C@@H]43)CCOCC2)cc1 585261871 DAZJFCARCZEGIT-GSDHBNRESA-N 432.608 4.570 0 40 IJAB COc1ccc2c(Nc3nccs3)nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2c1 585263436 ZBMNCKJHOPIMJL-OAHLLOKOSA-N 440.569 5.558 0 40 IJAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccccc3Br)n21 882901 PSOGIJDCNINKNB-UHFFFAOYSA-N 443.370 4.730 0 40 IJAB COC(=O)[C@H](C)Sc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1 916452 XVYPAPQMHJGZCJ-KRWDZBQOSA-N 433.533 4.712 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2sccc2C)c1 1357149 YXRHZUJFXFOGHS-LJQANCHMSA-N 440.594 4.663 0 40 IJAB CCOC(=O)CSc1nc(Cc2ccccc2)nc2sc3c(c12)CC(C)(C)OC3 2206273 VXLNVUDMFWEYJW-UHFFFAOYSA-N 428.579 4.789 0 40 IJAB COc1ccc(OC)c([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2254134 ZQNJUTGCRCBBIN-HXUWFJFHSA-N 448.500 4.633 0 40 IJAB CCOC(=O)C(C(=O)OCC)[C@H]1C(c2ccc3ccccc3n2)=CN(C)c2ccccc21 3146345 HHGMCEFMNSUDPQ-HSZRJFAPSA-N 430.504 4.552 0 40 IJAB CCOC(=O)[C@](O)(c1ccc(NC(=O)Nc2ccc(Cl)cc2)c(C)c1)C(F)(F)F 8637081 KXOOURGKDRUYFU-GOSISDBHSA-N 430.810 4.605 0 40 IJAB CC1=CC[C@](C(=O)O)(C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)C1 8815575 MQIMVMXYDUSLQN-SIKLNZKXSA-N 428.326 4.660 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C)c(Cl)c3)cc21 9172169 GHIGLEIXPLCJBI-UHFFFAOYSA-N 436.961 4.611 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)N[C@@H](Cc1ccccc1)c1ccccc1 9222622 IUYIYOMQOWHNKY-NRFANRHFSA-N 432.524 4.599 0 40 IJAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(C)Cc1ccccc1 9495992 DMQVMXDKNHDUQI-MRXNPFEDSA-N 431.565 4.901 0 40 IJAB COC(=O)c1ccc(/C=C/c2nc3scc(-c4ccc(OC)c(OC)c4)c3c(=O)[nH]2)cc1 9579534 VJXPUJKIXXJURB-IZZDOVSWSA-N 448.500 4.626 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@@H]2CCOc3ccccc32)cc1 9744113 PSDYQZKAGLCHTO-XMMPIXPASA-N 439.515 4.861 0 40 IJAB CCn1ncc2c(C(=O)NCc3coc(-c4cccs4)n3)cc(-c3ccccc3)nc21 9796601 YQLKGIYGBPZYIX-UHFFFAOYSA-N 429.505 4.765 0 40 IJAB O=C(CSc1nnc(Nc2cccc(Cl)c2)s1)Nc1ccnn1C1CCCC1 9814681 HNQJXQKRTJGRQN-UHFFFAOYSA-N 434.978 4.978 0 40 IJAB Cc1ccc(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)c(C(=O)c2ccccc2)c1 10218913 KHBYTHWTDOSMPL-UHFFFAOYSA-N 439.508 4.558 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)c3cc4ccc(OC)cc4nc3C)n2)c1 10445122 OXMYYZDSAUOSBZ-UHFFFAOYSA-N 435.505 4.945 0 40 IJAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc12 12650180 LMWLKXYAEOMIPZ-KBPBESRZSA-N 445.972 4.995 0 40 IJAB CCn1c(-c2cc(-c3ccccc3)nc3ccccc23)nn(CN2CCOCC2)c1=S 12882094 JWAQQBUPJDINHZ-UHFFFAOYSA-N 431.565 4.606 0 40 IJAB Cc1sc2nc(SCCCc3nc(-c4ccncc4)no3)n(C(C)C)c(=O)c2c1C 13004103 BTTHEAYXJDNQNJ-UHFFFAOYSA-N 441.582 4.826 0 40 IJAB CN(Cc1ccccc1)C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1 13004193 OTAJHRIFXODJFY-UHFFFAOYSA-N 439.537 4.541 0 40 IJAB O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)C1CCN(C(=O)C2CC2)CC1 13004262 UCTVHZOVRHTPFD-UHFFFAOYSA-N 438.380 4.628 0 40 IJAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCCC[C@H]3c3nc4ccccc4s3)ccc21 13005999 PSTSDQANLLMYRF-FQEVSTJZSA-N 432.549 4.702 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)c1 13141047 QEZNWIVGDCBVRH-UHFFFAOYSA-N 445.548 4.589 0 40 IJAB O=C(CCCc1ccccc1)Nc1nnc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944477 LHFOULJKYUVYLT-MRXNPFEDSA-N 440.956 4.673 0 40 IJAB COc1ccc(-c2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)c(OC)c1 14084492 CLEYGNQAFSGIEK-UHFFFAOYSA-N 435.509 4.504 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)c1 14227593 CBHSBNWVPKYVNR-UHFFFAOYSA-N 448.542 4.608 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 14269169 IWJQJKBVSMFCLJ-UHFFFAOYSA-N 445.500 4.821 0 40 IJAB COc1cccc(-n2ccnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 15355727 BABABDOOWMMOKL-UHFFFAOYSA-N 440.525 4.874 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)Nc1cc2c(cc1Br)OCCO2 16008721 OKDURYKLVSZMRG-UHFFFAOYSA-N 431.311 4.525 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(C)(C)C 16780370 YTDMFOFBOTZZDT-UHFFFAOYSA-N 437.005 4.547 0 40 IJAB COc1ccc(OC)c(Nc2nc(N3CCCCC3)nc3c2cnn3-c2ccccc2)c1 16944482 HPAYURPBKQSSAZ-UHFFFAOYSA-N 430.512 4.567 0 40 IJAB CCN1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 17100029 KYOPFVKWNUIGNP-UHFFFAOYSA-N 436.383 4.931 0 40 IJAB O=C1CC[C@]2(CCCN(C(=O)c3cc4cc(Cl)ccc4o3)[C@@H]2c2cccc(F)c2)N1 19294315 ALYUQVBTYPYKTP-GGAORHGYSA-N 426.875 4.851 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2CC=CCC2)C1 19448723 NCMVJMPWMQQWEG-RBJSKKJNSA-N 445.607 4.781 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(C(=O)CC2CCCC2)C1 19528511 XAWBPEULWLRIFZ-MHZLTWQESA-N 433.596 4.616 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CCC2CCCC2)C1 19579023 TXSIBZDEQUFNFW-MUUNZHRXSA-N 447.623 4.959 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)c1 21579583 IJPWKJNSRGRQNG-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB CCOc1cc(CNn2cn[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl 22111773 ZEQLYSOVSKHXDS-UHFFFAOYSA-N 425.341 4.969 0 40 IJAB Cc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 22274830 HIYRUOPKVCIJOU-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(CCNC(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1 22507602 CXBSXKBGIFPLIX-UHFFFAOYSA-N 429.520 4.539 0 40 IJAB Clc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1 23153885 SLJWSAQZYIFCID-UHFFFAOYSA-N 447.970 4.875 0 40 IJAB C[C@H]1CCCC[C@@H]1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 27529336 ALOBGEJPVFZGQT-XPTSAGLGSA-N 443.135 4.627 0 40 IJAB CC(C)n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc2ccccc2o1 28211393 UWNZUAXKQYKZKU-UHFFFAOYSA-N 436.493 4.701 0 40 IJAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1cccc2ccccc12 32126444 CPQXYZRMFQQNGR-UHFFFAOYSA-N 429.505 4.640 0 40 IJAB Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccc(C(C)C)cc2)n1 32623658 MKDYOTYJDKXOQC-UHFFFAOYSA-N 444.940 4.755 0 40 IJAB O=C1CCCN1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 33481413 BRLIWTSKWLZWBS-UIWYYOOWSA-N 449.501 4.710 0 40 IJAB COc1ccc(Cc2nnc(NC(=O)Cc3csc(-c4ccc(F)cc4)n3)s2)cc1 40267894 DNVCJOCDDOEOIE-UHFFFAOYSA-N 440.525 4.581 0 40 IJAB COc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)C3CCCCC3)cc2)cn1 49421811 MHPDOHWYOPADED-UHFFFAOYSA-N 432.524 4.711 0 40 IJAB COc1ccc(Cl)cc1C(=O)OCc1nc(-c2ccc(OC(F)(F)F)cc2)no1 51315308 MKGATXKXRFKLFZ-UHFFFAOYSA-N 428.750 4.654 0 40 IJAB O=C(CCn1ccc2cc(OCc3ccccc3)ccc21)Nc1nnc([C@H]2CCCO2)s1 71287074 POBDZWJTANWLQC-OAQYLSRUSA-N 448.548 4.952 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccn(-c3ccc(F)cc3)c2)C1)C1CCC1 72330592 FXDUFJUKFZXYSZ-GJZUVCINSA-N 446.570 4.881 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 72345124 YBUMGWDHLMBKCE-YADARESESA-N 436.571 4.825 0 40 IJAB O=C(CN1CCC[C@H](c2cccc(Cc3ccccc3Cl)n2)C1)Nc1nccs1 72348915 ZBBMVSIMGRMKLT-KRWDZBQOSA-N 426.973 4.600 0 40 IJAB COc1ccc2c(CN3CCC[C@H](c4cc(-c5cnn(C)c5)cc(C)n4)C3)cn(C)c2c1 72353751 QJROZOXZIFVQCC-IBGZPJMESA-N 429.568 4.670 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)CCOc3cccc(F)c3)n2)n1 72375661 VLGJPVDXVCVZDG-NRFANRHFSA-N 435.503 4.504 0 40 IJAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccncc5)cc34)cs2)cc1 96154438 YDXIJJOZYLBQKQ-UHFFFAOYSA-N 442.500 4.952 0 40 IJAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C12CCCC2 96344621 AYDPCKXJGPGYTQ-VWLOTQADSA-N 445.607 4.688 0 40 IJAB COc1ccc(-c2c/c(=N/[C@H](CCSC)C(=O)O)c3cc(C)c(C)cc3o2)cc1OC 101094449 MZOJDDAAHPPERT-FCQUGJPQSA-N 441.549 4.841 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)[C@@H](C)C(=O)N5)o3)cc2C1 102700428 LGWBBPDBYAKTHG-VXGBXAGGSA-N 439.562 4.954 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(C)cc3)c3ccccc3C2=O)cc1 103367215 CDJAASMJWHHTDF-KQWNVCNZSA-N 426.472 4.812 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)cc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220698819 MIQFXALRTHCOCB-SFHVURJKSA-N 429.369 4.794 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C 222676893 DYSLWRAEFWMHFV-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB O=C(NCCCc1ccccc1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224032438 WXHZIZFIZPLSHT-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 224196390 MMXOJTDUBJHKDS-XMMPIXPASA-N 436.596 4.857 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)ccc1C 224272861 PQVWGCLGGVBTLH-XMMPIXPASA-N 436.596 4.857 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C 224273308 AGZJGFOCOKLCDT-GOSISDBHSA-N 438.549 4.604 0 40 IJAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(C)c(C)c1 224286844 QYWHFUWQFVAAHT-UHFFFAOYSA-N 449.547 4.881 0 40 IJAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1COc1cccc(OC)c1 224585643 ZSSFELIRRAZKPH-UHFFFAOYSA-N 435.520 4.654 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 224623302 MBIDSVWVWKXXBL-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)C2CCCC2)CC1 257235274 GXDDOKGRNWWQFS-WGSAOQKQSA-N 428.621 4.662 0 40 IJAB O=C(COc1ccccc1Cl)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257294891 QWDXUMGVCACSAT-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB CC(C)(C)CC(=O)N1CCC[C@]2(CO[C@H]3c4ccccc4O[C@](C)(CCC(=O)O)[C@@H]3C2)C1 257324161 WNMDGBSEHAQVLK-LMRXRJEBSA-N 443.584 4.825 0 40 IJAB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cccc2ccccc12 408527416 NQNACQYKPLISAK-UHFFFAOYSA-N 436.512 4.900 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1NC(=O)c1ccccc1F 408550564 FGTKUEWNESVGNC-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408586445 ADDXQPNROUZMQM-HXUWFJFHSA-N 449.359 4.522 0 40 IJAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC 409357663 BTWUACVHMNGGRL-UHFFFAOYSA-N 446.573 4.610 0 40 IJAB COC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CC[C@@H](C(C)(C)C)C2 668464 ATIBYIOEDJAUJT-CQSZACIVSA-N 431.554 4.955 0 40 IJAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc(Cl)ccc1OC 684536 ARAZRORIKVPFFZ-HXUWFJFHSA-N 442.928 4.757 0 40 IJAB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 878157 LUVIHHLWECAWQM-UHFFFAOYSA-N 431.565 4.928 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(N)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C 1223001 QLMLFVVRGIRRON-UHFFFAOYSA-N 437.521 4.547 0 40 IJAB CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2313353 WPQCZKRFIWZCIM-INIZCTEOSA-N 440.594 4.613 0 40 IJAB CCC(CC)COC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc12 2397242 UNAOQJDSICJXNK-UHFFFAOYSA-N 448.523 4.766 0 40 IJAB Cc1cccc(-n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)c1 2418496 XKUBWPLFHVARBI-UHFFFAOYSA-N 435.531 4.827 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 2450630 DWDBGBNWQFMBLY-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)NC1CCCCC1 2626042 GJRDKWSZHRDUAV-UHFFFAOYSA-N 441.984 4.639 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(Nc3cccc(C)c3)s2)cc1 2632582 BQZHKIPHDAEAQE-CYBMUJFWSA-N 427.555 4.668 0 40 IJAB Cc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c1 3062934 IVKLTXNLNLZXFR-ZKKFKWFVSA-N 444.328 4.898 0 40 IJAB biogenic COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 3430100 UQFKQEOSQLWDTF-UHFFFAOYSA-N 445.500 4.647 0 40 IJAB CC1(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 4427504 IDMQTKKFMWPCMU-UHFFFAOYSA-N 444.616 4.619 0 40 IJAB CCCCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 4847982 PXNQPVMDHNVDNU-QHCPKHFHSA-N 428.598 4.728 0 40 IJAB CCCCn1nc(C)c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1Cl 8245469 MWAGDUMWPZORQQ-UHFFFAOYSA-N 426.952 4.882 0 40 IJAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Cl)c3)sc2c1 8903774 DTOUJBUWDTZNSB-UHFFFAOYSA-N 433.942 4.642 0 40 IJAB O=C(CNc1ccccc1C(=O)NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 9056851 HRFHAMHETJQAAH-UHFFFAOYSA-N 425.488 4.927 0 40 IJAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NCCC2=CCCCC2)cc1 9100722 HNKGYDUDJNLFHE-IBGZPJMESA-N 439.581 4.831 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239571 GPTOUUGGXLORFC-ZWKOTPCHSA-N 447.486 4.647 0 40 IJAB Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9293298 LXWOAUWGBPDMFG-VXKWHMMOSA-N 431.858 4.678 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3OC)n3ncnc3N2C(=O)c2ccccc2)cc1 10060449 KMIOXJIUOJPNRP-GOTSBHOMSA-N 440.503 4.677 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@H]2CCSc3ccc(F)cc32)cc1 10964370 QSULVPQARLGYOC-NRFANRHFSA-N 426.513 4.905 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCCCC1 11023465 OVYDHCKWNYPOEH-UHFFFAOYSA-N 426.973 4.616 0 40 IJAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 12376633 APPOGYLCRXHIRW-UHFFFAOYSA-N 427.548 4.990 0 40 IJAB COc1ccccc1-c1nc(COC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)c(C)o1 12415627 VECMCZZTKUUNLA-UHFFFAOYSA-N 438.871 4.558 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)c(F)c1 12631806 QHQSSPIPXXIIJV-UHFFFAOYSA-N 443.931 4.768 0 40 IJAB CCOc1cc(/C=C/C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc(Cl)c1OC 12757698 FVRQQGZTIAUODD-IENJSVCTSA-N 442.943 4.638 0 40 IJAB CC[C@H](Sc1nc(-c2ccc(Br)cc2)n[nH]1)C(=O)Nc1ccc(F)cc1 12779146 IDJXHWPHOZCJBK-HNNXBMFYSA-N 435.322 4.883 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)c1 12805216 ROQCZVPBLSZNHW-RUZDIDTESA-N 447.604 4.816 0 40 IJAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)CC2)cc1 13059662 QXFQSZWRWQUZRT-UHFFFAOYSA-N 440.758 4.610 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cc(F)ccc3F)nc2n1 15004997 HLUBKMOOBFUHRE-UHFFFAOYSA-N 425.464 4.564 0 40 IJAB O=C(C1CCCCC1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 15675924 UDNGCPYWGQOOSX-QFIPXVFZSA-N 427.508 4.819 0 40 IJAB biogenic,in-vitro Cc1cc(C)cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)c1 17010950 VSNPTVDJELCVEO-UHFFFAOYSA-N 436.581 4.798 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c(F)c1F 17098779 ICGITUIIUHRQNJ-UHFFFAOYSA-N 434.414 4.630 0 40 IJAB O=C(COC(=O)c1ccc2ncsc2c1)N[C@H](c1ccc(F)cc1)c1cccs1 18251231 QBRDGUJGQJIELT-HXUWFJFHSA-N 426.494 4.560 0 40 IJAB COC(=O)c1cn(CC(=O)Oc2ccc(C3SCCS3)cc2OC)c2ccccc12 19295523 NEQZIUVVOVALJV-UHFFFAOYSA-N 443.546 4.521 0 40 IJAB Cc1cc(CN2CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)cc(C)c1O 19569989 FSKZJEKNOIJYHI-NFBKMPQASA-N 435.593 4.849 0 40 IJAB CC(C)(C(=O)N1CCC[C@H]1c1ccc(-c2cccc(C(N)=O)c2)cn1)c1ccccc1F 19688895 BKSPOPUDDVDPTA-QHCPKHFHSA-N 431.511 4.628 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)s1 19689365 YFRRBYWMVQBSFN-GOSISDBHSA-N 441.988 4.914 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)Sc2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)c1 23042843 ZLHUOJHCWNIRLP-ZDUSSCGKSA-N 439.928 4.602 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607166 GIIFAMUNUNMZNO-UHFFFAOYSA-N 449.016 4.952 0 40 IJAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 26212088 GZEKKSXVUSENAC-UHFFFAOYSA-N 428.536 4.726 0 40 IJAB CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)OC(C)C)CC2=O)cc1 27789016 IQLPCCVMUIMBQT-HXUWFJFHSA-N 433.552 4.851 0 40 IJAB COc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1OC 30013211 ANLMQMLZFNEEQZ-UHFFFAOYSA-N 447.535 4.844 0 40 IJAB Clc1ccc(CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 33424807 OWVSLYAKQVFWTP-UHFFFAOYSA-N 428.989 4.668 0 40 IJAB O=C(NCc1ccco1)[C@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1cccnc1 35289023 ZSHHYRDWLLGMEU-QHCPKHFHSA-N 449.507 4.509 0 40 IJAB O=C(NCC1(c2cccc(Br)c2)CCOCC1)c1ccc(F)cc1Cl 40155251 IYBSPYZTJDAVGD-UHFFFAOYSA-N 426.713 4.720 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 57488112 HEZHPKXRSSKNJU-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(Cl)cc3F)oc12 67299068 NNJOCOLDVORFRN-ROMGYVFFSA-N 426.831 4.989 0 40 IJAB COc1ccc(CN2CCC[C@H]([C@H](NC(=O)c3ccccc3C)c3ccccn3)C2)cc1 72330489 WCILFSWZHNERAL-NVQXNPDNSA-N 429.564 4.782 0 40 IJAB COc1c([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc2c(c1OC)OCO2 85411892 UORPMEJPVYECHZ-FQEVSTJZSA-N 445.541 4.704 0 40 IJAB COc1cccc2cc(C(=O)Nc3ccccc3Cc3nc(-c4cccnc4)no3)oc12 96356693 LZRZYFDOYMFRLD-UHFFFAOYSA-N 426.432 4.730 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@]12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 101028526 LVAJSZIPURXYJK-UAKWGPNMSA-N 430.932 4.870 0 40 IJAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(C)=O 103006101 HERXDMZGRGPLFY-UIFIKXQLSA-N 447.712 4.973 0 40 IJAB COc1ccccc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 113965710 LVSOXVGZROFEMT-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222589943 GKIZVKVUCWAOMM-IBGZPJMESA-N 437.367 4.704 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1 222992426 VNXCSKCLMSZSOF-QFIPXVFZSA-N 444.575 4.670 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 223087535 GEABZMQQVMJVNI-RTBURBONSA-N 430.589 4.699 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1 223224694 QLKLCKZBWFMLAG-SANMLTNESA-N 428.576 4.622 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 223744477 DZZFNKUJWSZAGT-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c(C)c1 223962192 ODDVMQBSGIHKDM-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 224055166 JGIYEVJLROKTAT-GOSISDBHSA-N 430.589 4.948 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 224112961 QDKICRGCYZEDON-JOCHJYFZSA-N 428.960 4.585 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1cc(C)cc(C)c1 224197614 MPZWBUJKVNRUEE-UHFFFAOYSA-N 448.538 4.993 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccccc1C 224377058 KDIBBERMPIIPNL-UHFFFAOYSA-N 430.548 4.935 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 224427272 JMTFNQHGAKIMGZ-RUZDIDTESA-N 448.588 4.623 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 224756458 KDAXWLNLHCBIJQ-SFHVURJKSA-N 434.577 4.738 0 40 IJAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)COc1ccc2c(c1)CCCC2 224769260 AUKSUFLVIZIKQH-UHFFFAOYSA-N 433.552 4.950 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 225235900 QAXJXOCKTCJWSC-OALUTQOASA-N 428.548 4.660 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)c(C)c1 225675659 DILLLRICRHLBDS-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CCOC(=O)c1ccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)c(C)c1 225683593 MODDTANLHMIIOJ-LJQANCHMSA-N 428.554 4.769 0 40 IJAB O=C(O)c1cc(NC(=S)NC2CCCCC2)cc(NC(=S)NC2CCCCC2)c1 226345969 KRMDSRUWOKMBTL-UHFFFAOYSA-N 434.631 4.623 0 40 IJAB COc1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1Cn1cccn1 257311548 UJZRTZBKGBIKFO-GYKZEHCPSA-N 439.600 4.737 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1 260504484 INEUZKOXXFEHRQ-HSZRJFAPSA-N 430.614 4.699 0 40 IJAB O=C(Nc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408587209 BCKFUNLBEHZMQS-LJQANCHMSA-N 449.359 4.522 0 40 IJAB O=C(O)COc1c(Cl)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1Cl 408634590 SARYRQJKQZUMLP-AUWJEWJLSA-N 439.276 4.551 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCc2ccccc2)o1 409004445 BDWRNQYRMHCMQY-LBPRGKRZSA-N 438.336 4.925 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2c(F)cccc2F)cc1)c1ccccc1 409233895 UMUSNWMKBMRZCF-INIZCTEOSA-N 444.503 4.576 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3c(C)n(C)c4ccccc34)C2=O)c1 409360274 ZPJDMLHFQYYFCX-MTJSOVHGSA-N 433.533 4.779 0 40 IJAB CCCN(C[C@@H]1CCCCO1)C(=O)c1ccc(C(=O)N(CCC)C[C@H]2CCCCO2)cc1 517371174 RXKZTJMWCVCNPW-PSWAGMNNSA-N 444.616 4.529 0 40 IJAB COc1ccc(-c2cccc(C(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)c2C)cc1 643551662 DSVONHIVBBHOPN-UHFFFAOYSA-N 443.547 4.591 0 40 IJAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccccc1F)CCOCCO2 643572913 ORZGDHKWRMMGOC-UHFFFAOYSA-N 433.523 4.705 0 40 IJAB O=C(c1cc(Br)cc(N2CCCC2)c1)N1CCCC[C@@H]1Cc1ccc(O)cc1 1159112924 YOQHHVJMWJIPDQ-HXUWFJFHSA-N 443.385 4.992 0 40 IJAB CCOc1cccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 800224 WFDJCVXEOWBGMH-SFHVURJKSA-N 440.487 4.842 0 40 IJAB O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1cccc2ccccc12 1337140 LENZPAOOJSIVBN-UHFFFAOYSA-N 446.551 4.863 0 40 IJAB Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12 2148107 GSMOQRRLFJNESJ-UHFFFAOYSA-N 431.282 4.769 0 40 IJAB biogenic CCCC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(OC)cc1 2184832 AWBCNZYRBYXGKI-UHFFFAOYSA-N 427.522 4.842 0 40 IJAB CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc(Cl)ccc2OC(F)F)n2ncnc2N1 2464612 BLBKGCYQTMCHMV-KRWDZBQOSA-N 438.862 4.698 0 40 IJAB CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccccc1 2639388 QEQMXTGQGCYGNM-UHFFFAOYSA-N 441.866 4.763 0 40 IJAB CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(F)cc2)c1 2649629 LRDUJHKCVXXIQG-UHFFFAOYSA-N 446.931 4.624 0 40 IJAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc(Br)cc1F 3235800 LKCQXWUBUVONRO-UHFFFAOYSA-N 438.268 4.721 0 40 IJAB COC(=O)c1cccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 4836011 FFJRQGLUEJADIZ-UHFFFAOYSA-N 425.550 4.742 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 6146582 JJNSGXPTCVQOKY-UHFFFAOYSA-N 438.549 4.982 0 40 IJAB COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1 8672285 PLHDYMBSONOSQC-UHFFFAOYSA-N 438.892 4.953 0 40 IJAB aggregator Fc1cccc(Cl)c1-c1nnc(-c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)o1 8755799 MVQYUUCKJOXSHD-UHFFFAOYSA-N 432.846 4.898 0 40 IJAB COc1ccc(OC)c(-c2nc(C(=O)NCc3cccnc3)cc3c2[nH]c2ccccc23)c1 8918596 RYXQEXHPFDAFPX-UHFFFAOYSA-N 438.487 4.725 0 40 IJAB biogenic CN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1ccc(I)o1 8969873 TUBYJJIRFWATBZ-LJQANCHMSA-N 427.245 4.898 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1 9194725 WPPJRRCBBBOOPW-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C(C)C)c(C)c1 9289860 BRIZPVRPHRKPER-UHFFFAOYSA-N 436.581 4.736 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3ccccc3)cccc2c1=O 9459540 UVWUYGHYEGWYIR-QGZVFWFLSA-N 427.456 4.952 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccc(SC)cc3)cc2)cc1 9491464 VXFJSIMYXWZSEL-UHFFFAOYSA-N 449.576 4.740 0 40 IJAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 9669853 KCOYARUQIDHCCK-UHFFFAOYSA-N 440.927 4.872 0 40 IJAB CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(NC(=O)c3ccccc3C)s2)cc1 9805342 BRFLCXLJSXHXFJ-CQSZACIVSA-N 442.566 4.617 0 40 IJAB COC(=O)c1ccc(CSc2nnc(S[C@@H](C)C(=O)c3ccc(F)cc3)s2)o1 9882196 UHGJBGPJTXPJEU-JTQLQIEISA-N 438.527 4.713 0 40 IJAB Cc1nc(CSc2ccccc2C(=O)OCC(=O)N2CCCc3ccccc32)cs1 11595639 CJWWUZCZSYIPSG-UHFFFAOYSA-N 438.574 4.880 0 40 IJAB Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(Cl)cc12 11865677 PUXGZBUVUPXDAV-INIZCTEOSA-N 444.311 4.863 0 40 IJAB COc1cccc(N2CCN(C(=O)c3nc(-c4ccccc4Cl)sc3C)CC2)c1 11866555 ILCGDUJXCRQUHS-UHFFFAOYSA-N 427.957 4.743 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccco2)c1 12496634 XDNMYKLQYWUDBN-UHFFFAOYSA-N 434.521 4.640 0 40 IJAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccco2)c1 12786893 AFVWWAGAEYBDBK-UHFFFAOYSA-N 440.521 4.807 0 40 IJAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CSc2nc3ccccc3s2)c2ccccc2N1 12917351 CTNDPHVIXJFSAN-HNNXBMFYSA-N 437.468 4.695 0 40 IJAB COc1cccc(-c2noc(Cn3cnc4scc(-c5ccc(C)c(C)c5)c4c3=O)n2)c1 12934704 HIODJRDHVXEFRI-UHFFFAOYSA-N 444.516 4.849 0 40 IJAB CC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)nc1C 13028581 BTLZEQCYMQAFDT-APWZRJJASA-N 439.562 4.757 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)N1c2ccccc2OC[C@H]1c1ccccc1 13116979 XJYRHDUOUGBBLI-FQEVSTJZSA-N 429.501 4.996 0 40 IJAB O=C(NCc1sc2ccccc2c1Cl)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13236872 NDGQKUKNSYKODY-MRXNPFEDSA-N 427.913 4.531 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1C 13426420 JWPXHIKLEYELLG-UHFFFAOYSA-N 429.545 4.792 0 40 IJAB Cc1cccc(COc2ccc([C@H]3CC(=O)Nc4nc(-c5ccccc5)[nH]c(=O)c43)cc2)c1 13593554 VFWFFQGMAOFAGU-JOCHJYFZSA-N 437.499 4.798 0 40 IJAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1cccc(C)c1 13924058 SZFHRKDMIUUUEL-STZFKDTASA-N 427.456 4.876 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccccc3)c2C(N)=O)C1 14271579 ISZKYAZFLTVYBC-RZXPCSSPSA-N 441.622 4.524 0 40 IJAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(N2CCCCC2)cc1 14400667 DQDGWZNWIXZHAD-UHFFFAOYSA-N 427.548 4.902 0 40 IJAB O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 16048000 YNGPYRJGNJSTIA-UHFFFAOYSA-N 448.327 4.637 0 40 IJAB COc1ccccc1-c1noc(CSc2nc(N)c3c4c(sc3n2)CCCC4)n1 18779290 MYQVMYNLAWRRJG-UHFFFAOYSA-N 425.539 4.503 0 40 IJAB COc1ccccc1CNC(=O)c1cc(C2CCN(Cc3ccc(Cl)cc3)CC2)no1 19570817 BHAGBDVYNDADTO-UHFFFAOYSA-N 439.943 4.646 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CCCN2CC1CCOCC1 19706210 QPBJUNDDNCODGI-QHCPKHFHSA-N 440.632 4.598 0 40 IJAB CCc1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1 22275591 UXWNXMSEFYLMSS-UHFFFAOYSA-N 436.577 4.954 0 40 IJAB CCc1nc2ccc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)cc2nc1CC 22749776 ZFBWQSZTLSUJIX-JOCHJYFZSA-N 433.943 4.661 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(Cc2cccs2)CC1 22791909 HYXFHTXTIMGOOU-DEOSSOPVSA-N 435.593 4.563 0 40 IJAB CCCn1c(SCc2noc(C(C)(C)C)n2)nc2ccc(Br)cc2c1=O 31707654 SZIFGJRCLNVSMC-UHFFFAOYSA-N 437.363 4.542 0 40 IJAB O=C1N=C(O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)C(=O)N1Cc1ccco1 33546076 BJCCZSJAAJKKQO-MHWRWJLKSA-N 441.237 4.804 0 40 IJAB CCOc1ccc2nc(Cl)c(CN(CCc3ccccc3)C(=O)c3cnccn3)cc2c1 35288587 FJUHFPVWYSVXSP-UHFFFAOYSA-N 446.938 4.962 0 40 IJAB Cc1sc2ncnc(N3CCN(Cc4csc(-c5ccc(F)cc5)n4)CC3)c2c1C 36395049 LDVXHIAWMFQDLO-UHFFFAOYSA-N 439.585 4.893 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(C[C@H]1CCCO1)C3 57143167 XMBHGLNBHJNSSA-QGZVFWFLSA-N 425.912 4.677 0 40 IJAB Cc1ccc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c1 57486279 AEPSQZFIHRGSDR-UHFFFAOYSA-N 445.544 4.987 0 40 IJAB Cc1cc(C)c(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)c(C)c1 67235753 ZPVCCJWIASFNIA-UHFFFAOYSA-N 434.927 4.619 0 40 IJAB O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CC=C(c2ccccc2)CC1 67262862 YZRLFBCUXXEDPY-UHFFFAOYSA-N 441.922 4.912 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)CCCc1ccccn1 72370479 XZNAUMADZZMNCT-FQEVSTJZSA-N 449.620 4.945 0 40 IJAB O=C(CCc1ccccc1)N1CCC[C@H]1c1ccnc(Nc2cc(C(F)(F)F)ccn2)n1 72377691 CINJMHWCOOFPJR-IBGZPJMESA-N 441.457 4.930 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)N1CC(c2nc(Cc3cccs3)no2)C1 77190786 WTYWGMIEVQRNEF-UHFFFAOYSA-N 430.533 4.620 0 40 IJAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1cccc(C[S@](=O)C2CCOCC2)c1 78814034 PTVAELPAGOBPEP-GUNSETOZSA-N 434.989 4.993 0 40 IJAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccco1)CC(=O)O3 79192326 RWCVMLCYBFWAQS-MNTBIDKASA-N 438.476 4.908 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223964405 ZUWIGEBBZBOLQC-GFCCVEGCSA-N 445.749 4.882 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C)cc3C)cc2)cc1 223985801 NZLSFBHJEOBKDS-GOSISDBHSA-N 438.549 4.604 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C(C)C 224111594 JZNIRNORUKCYRA-XMMPIXPASA-N 436.577 4.947 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224111904 BPQFBPCKNKXOKQ-QGZVFWFLSA-N 430.951 4.540 0 40 IJAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224114907 MZNZQFFIALQWDW-QGZVFWFLSA-N 445.401 4.632 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 224267889 DKJZNOVEPSHQHJ-IQJJTXKVSA-N 434.561 4.720 0 40 IJAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1COC(C)C 224432297 JYILAAKCHAAZDH-UHFFFAOYSA-N 436.474 4.601 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 225009399 NSTWQAITOXKXMK-OAQYLSRUSA-N 446.366 4.834 0 40 IJAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225041437 CVPYZBWLIRRSLK-SFHVURJKSA-N 433.017 4.808 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C 225099049 TZNOHKRJNHUDIQ-XMMPIXPASA-N 436.596 4.939 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)COc3ccc(Br)cc3Cl)ccc21 225102013 JWVTWGGGHZOZQL-UHFFFAOYSA-N 441.734 4.516 0 40 IJAB Cc1ccn2cc(C(=O)N3CC[C@H](c4c(C(=O)NC(C)C)sc5ccccc45)C3)nc2c1 257201278 AGZVQCQXBNAHJU-KRWDZBQOSA-N 446.576 4.625 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCCN3Cc3ccccc3C)nn2c1C 257219697 DHTKOXXOPSNTLR-VWLOTQADSA-N 447.627 4.841 0 40 IJAB CC[C@H](C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(N)=O)CC1)c1ccccc1 257328293 XFAUXDZFQSQWTN-NRFANRHFSA-N 442.987 4.705 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1cccc2ccccc12 408667724 KCJCMPHTUHIHBE-UHFFFAOYSA-N 434.492 4.529 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408685444 PLUNJCMWJJTWRM-HOTGVXAUSA-N 429.303 4.502 0 40 IJAB Cc1cccc(COc2c(Br)cc(C=O)cc2I)c1 408844573 KHVIFZUWMUTJOQ-UHFFFAOYSA-N 431.067 4.754 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 409178557 LCDPSNTYTCLDDP-UHFFFAOYSA-N 434.275 4.566 0 40 IJAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn([C@@H](C)CC)c3ccccc23)C1=O 409247625 DVSXWRINTSMLNC-NIZGNDASSA-N 444.535 4.706 0 40 IJAB O=C(N1CCC[C@@](O)(COc2ccc(F)cc2)CC1)C1(c2ccc(F)cc2)CCCC1 2037912680 UNKNPBIHQVYZDR-DEOSSOPVSA-N 429.507 4.599 0 40 IJAB CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1c(OC)ccc2ccccc12 641192 FDWSONIPSKXESA-HSZRJFAPSA-N 431.492 4.514 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1C 648844 MCBPNLRBSUBSNF-UHFFFAOYSA-N 437.613 4.900 0 40 IJAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)N1CCCc2ccccc21 898962 WKFABOAGIPBQAF-UHFFFAOYSA-N 435.597 4.598 0 40 IJAB Cc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cc(C)ccc2C)c1 1357500 CNVQGPHLARYWAB-HSZRJFAPSA-N 448.592 4.910 0 40 IJAB COc1ccc(Cl)cc1N(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccco1 1379908 USCLWYVADWUINB-NRFANRHFSA-N 442.899 4.982 0 40 IJAB O=C1c2c(C(F)(F)F)cc(C(F)(F)F)nc2C[C@H]2c3[nH]c4ccccc4c3CCN12 1385045 IVWIEIAXWFJPRF-AWEZNQCLSA-N 425.332 4.896 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccccc1 2149601 KKIINULLBYYNGX-UIOOFZCWSA-N 449.554 4.638 0 40 IJAB biogenic CCCCCCNC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12 2306847 XZCOEQUCQRMJIK-UHFFFAOYSA-N 433.531 4.859 0 40 IJAB COCCn1c(SCc2nc3ccccc3s2)nc2sc3c(c2c1=O)CCCC3 2635237 CCEHLXLOUBOQKC-UHFFFAOYSA-N 443.619 4.885 0 40 IJAB Cc1ccc(-c2cc(C(=O)OCC(=O)N3CCc4ccccc4C3)c3ccccc3n2)o1 3455359 VBQYJKJAJAMYTK-UHFFFAOYSA-N 426.472 4.545 0 40 IJAB CCCCc1cc(=O)oc2cc(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc12 5244388 YSQJSUONMUNBNC-UHFFFAOYSA-N 429.513 4.688 0 40 IJAB C[C@H](NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)c1ccc(Cl)c(Cl)c1 8631627 GDLRWAVYZNAJJQ-QMMMGPOBSA-N 427.637 4.705 0 40 IJAB O=C([C@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)c2ccccc2O1)N1CCCCC1 8703973 PPPVXBQVJNTDRE-HSZRJFAPSA-N 434.467 4.506 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 9245130 DNKJGPPZGDCGDH-QGZVFWFLSA-N 446.576 4.607 0 40 IJAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2Cl)C[S@@](=O)C3)c1C 9413702 SWKSAJIOKBQTDC-NDEPHWFRSA-N 434.348 4.811 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cn(Cc2ccccc2)nc1-c1ccccc1 9766971 SSSFZMSEAUXIEP-UHFFFAOYSA-N 436.515 4.978 0 40 IJAB Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 9882668 SILQVSVXEWMWKZ-UHFFFAOYSA-N 444.459 4.542 0 40 IJAB Cc1cccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)c1 9892013 CIAJHSVDLLPUCR-UHFFFAOYSA-N 430.529 4.982 0 40 IJAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cc3ccccc3o2)n1 11855649 NXKOJEOTENAERO-UHFFFAOYSA-N 445.504 4.806 0 40 IJAB CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@@H]3CC(c4cccs4)=NN31)C(=O)N2 12130215 XUOGEOZHIBMGRM-YADARESESA-N 431.517 4.668 0 40 IJAB O=C(NCc1ccccc1Cl)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1 12517442 HFYRUEGLSPSETD-UHFFFAOYSA-N 439.899 4.771 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N(Cc2ccco2)Cc2cccs2)CC1 12732986 WMLVFDQFCZRKLQ-UHFFFAOYSA-N 426.513 4.561 0 40 IJAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)n2)C1 12733744 SDGFUFWKEUNECV-IYBDPMFKSA-N 438.553 4.719 0 40 IJAB COc1cc(OC)cc([C@H](NC(=O)c2sc3sccc3c2Cl)c2nccn2C)c1 12739474 PKDLBFMYBAUHEI-INIZCTEOSA-N 447.969 4.886 0 40 IJAB COc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc(OC)c1OC 13041190 UQFVBUSNRDWSNO-UHFFFAOYSA-N 449.503 4.569 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1 13083806 WERAEMIDPDADKO-QGZVFWFLSA-N 443.544 4.742 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)n2C)c(C)n1Cc1ccc(F)cc1 13163440 COOYKIZFOIZBTE-UHFFFAOYSA-N 448.567 4.987 0 40 IJAB CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 13669877 YCNAAEPOYJHOPS-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714438 GUJRFMPLXHOWRU-INIZCTEOSA-N 434.867 4.542 0 40 IJAB Brc1ccc(OCc2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)cc1 13727587 KTCIBXLFYONMOP-UHFFFAOYSA-N 426.299 4.676 0 40 IJAB COc1ccc([C@@H](CNC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)N2CCCC2)cc1 14122024 FHUKXTACTREGOS-AFMDSPMNSA-N 432.564 4.914 0 40 IJAB C[C@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 14411549 MKHLZLMQFAQWNV-RBUKOAKNSA-N 438.549 4.511 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccc(F)cc1 14904532 OGOACDDLEXEMRV-NUFHBSHBSA-N 443.503 4.885 0 40 IJAB O=c1c2c(nc3sc(SC/C=C/c4ccccc4)nn13)CCN(Cc1ccccc1)C2 15414242 OJYDMOZWDIRRPC-KPKJPENVSA-N 446.601 4.515 0 40 IJAB CCOc1ccccc1C(=O)N1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1ccncc1C 19520085 BYGNXLZHOGQHLA-JOCHJYFZSA-N 445.567 4.679 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@@H]2c2ccc3c(C)nn(-c4ccccn4)c3n2)cc1C 19742448 HGQSWEDINVNYOU-HSZRJFAPSA-N 425.536 4.647 0 40 IJAB O=C(Nc1ccc(C(=O)c2ccc(Br)cc2)cc1)c1ccc(-n2cccn2)nc1 19910403 VDNAUQZNPZKEHQ-UHFFFAOYSA-N 447.292 4.513 0 40 IJAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC[C@H]2C)c2ccccc23)cc1 20355979 VSDLBBGLFPGCSD-QGZVFWFLSA-N 449.580 4.613 0 40 IJAB COc1ccc(-c2nnc(COC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)o2)cc1 29590185 SNDLNXIGKQJLQJ-UHFFFAOYSA-N 444.447 4.746 0 40 IJAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 29855521 ZVTXWUGSGSCLDV-UHFFFAOYSA-N 443.450 4.943 0 40 IJAB CN(Cc1ccc(Br)cc1)Cn1nc(-c2ccccc2)c2ccccc2c1=O 31732565 DKTLGPSZQSOBCE-UHFFFAOYSA-N 434.337 4.916 0 40 IJAB CCCCCOc1ccc([C@H](C)NC(=O)C(=O)Nc2cccc3ncccc23)cc1OC 32937415 LUEBBVHWTPJXOR-KRWDZBQOSA-N 435.524 4.628 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O 38486527 RQOPDCSSZXPZAL-UHFFFAOYSA-N 427.888 4.865 0 40 IJAB O=C(NCc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 38490272 TYZKAMGKUADEKX-UHFFFAOYSA-N 428.410 4.539 0 40 IJAB CCOC(=O)c1cnn(-c2ccc(NC(=O)N(Cc3cccc(F)c3)C3CC3)cc2)c1C 40151168 IPUPCDJTVRQKLV-UHFFFAOYSA-N 436.487 4.693 0 40 IJAB CCCn1c(C)c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)c2cc(OC)ccc21 58418983 NWQNWQODMBPKNU-IAGOWNOFSA-N 436.556 4.629 0 40 IJAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1Cl 59227891 GVAYKUYEZRNPSI-QGZVFWFLSA-N 435.698 4.838 0 40 IJAB O=c1c2ccccc2nc(SCc2ccc(F)c(F)c2)n1Cc1ccc2c(c1)OCO2 67259421 OSIMIVQYNSBPRB-UHFFFAOYSA-N 438.455 4.744 0 40 IJAB CC[C@@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 84726740 LVQPFMCHWHZNSC-MWTRTKDXSA-N 434.577 4.668 0 40 IJAB O=C(/C(=C\c1cccs1)n1nnnc1-c1ccccc1)N1CCC[C@@H]1c1cccs1 96586202 VUVMLAUONKSDCC-AQRXXJNJSA-N 433.562 4.825 0 40 IJAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 101017935 KRQORUMZGUNJPE-VJBWXMMDSA-N 432.907 4.954 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(C)cc2C)cc(I)c1OCC 108118532 FNKMPNPXVCRKFT-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118916629 FWCXELAAYFYCSR-DRKZHIPUSA-N 432.645 4.765 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 220441502 CASKPFUARQIZPA-GJZGRUSLSA-N 443.396 4.642 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 222558163 YEEKEGVCXZADKL-JTSKRJEESA-N 430.976 4.613 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223593195 XHEMYNJTWNTTAV-IBGZPJMESA-N 434.577 4.662 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223909889 DEXCNWCTEQGPEY-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB Cc1cccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1C 223936494 ALRHPUAIPNPUPJ-UHFFFAOYSA-N 434.374 4.937 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccc(Cl)c3)cc2)cc1 224082605 AUUNYJDHQMOOFS-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 224225222 IVACRVZBHDMOIQ-IBGZPJMESA-N 437.367 4.624 0 40 IJAB CCc1ccccc1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224663974 KNJKUOLABRTQML-UHFFFAOYSA-N 428.598 4.525 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 225213184 KRFMLODKNZVSLL-MOPGFXCFSA-N 430.589 4.948 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225481311 ABFYRPAKRHLHCZ-GBXCKJPGSA-N 432.564 4.941 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 225688831 RSEUCAZMOQCHFI-IBGZPJMESA-N 442.575 4.692 0 40 IJAB CCc1nc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2n1C 225897281 UGUCXWOYKCVYPD-UHFFFAOYSA-N 438.575 4.683 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1C[C@H]1CCCO1 260921119 OLTHQQSJZGWHMI-HVETUWLQSA-N 437.590 4.977 0 40 IJAB Cc1nc2c(n1C(C)C)CN(C(=O)c1ccc(F)cc1)CC21CCN(CC(C)C)CC1 306133941 MZUSDLCNPOVXKD-UHFFFAOYSA-N 426.580 4.557 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)CN(Cc1ccccc1)Cc1ccccc1 408671052 SEMQQASOGZKZDG-UHFFFAOYSA-N 444.575 4.996 0 40 IJAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1[C@@H](C)Oc1ccccc1Cl 409164836 OLIDDPXFCMHOID-GFCCVEGCSA-N 437.978 4.587 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 409410772 POZOSSSSSWKMNZ-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB Cc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409411611 XXCUKFRUPIRPRO-UHFFFAOYSA-N 447.000 4.850 0 40 IJAB O=C(C[C@@H](c1ccsc1)n1cccc1)NCC1(Cc2nnc3ccccn23)CCCCC1 524735588 LXNYAZJDHZICMO-NRFANRHFSA-N 447.608 4.881 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1 920478 YPQXOBXOYSDUMF-UHFFFAOYSA-N 437.443 4.563 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCc4cc(=O)[nH]c5ccccc45)n12)CCCC3 1372273 UWHRCIGJRNFLKM-UHFFFAOYSA-N 433.562 4.660 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Oc1cc(Cl)ccc1Cl 1393963 JZQXSWVXDXVZPL-UHFFFAOYSA-N 436.316 4.794 0 40 IJAB CCOc1ccc2nc(NC(=O)[C@]3(C)CC3(Br)Br)sc2c1 2103045 CKRYBAOGUVGTQB-ZDUSSCGKSA-N 434.153 4.530 0 40 IJAB COc1ccc(-n2nc3cc(C)c(NC(=O)C(Cl)(Cl)Cl)cc3n2)cc1Cl 2313671 DMSYBSUMGRREHB-UHFFFAOYSA-N 434.110 4.700 0 40 IJAB Cc1ccc(Cn2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1 2378104 VZNQJPVZFBPLNG-UHFFFAOYSA-N 442.544 4.665 0 40 IJAB Cc1cc(C)c2c(N)c(-c3nnc(SCC(=O)c4ccc(Cl)cc4)n3C)sc2n1 2510528 OLGXWKWXIMJYPC-UHFFFAOYSA-N 443.985 4.919 0 40 IJAB COc1cccc(-n2c(SCC(=O)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1 2720752 BDAYOOXSSJFSRD-UHFFFAOYSA-N 441.512 4.851 0 40 IJAB COc1ccc(Cn2c(N)c(C(=O)Nc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 3213269 QCOGGSOVKBEFQU-UHFFFAOYSA-N 441.466 4.615 0 40 IJAB COc1ccc(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)cc1Cl 3261012 BAUUFVJUIRQOOX-UHFFFAOYSA-N 440.883 4.653 0 40 IJAB COc1cccc([C@H](CNc2nc(-c3cccnc3)nc3ccccc23)N2CCCC2)c1 8735146 KYTCAJJVMWWXDL-DEOSSOPVSA-N 425.536 4.949 0 40 IJAB COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 8829039 LJNBWIBTUIWLFL-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB COc1cc(CSc2nc(CC(=O)NCc3ccccc3Cl)cs2)cc(OC)c1 8853638 INFRKSFXAJLLKS-UHFFFAOYSA-N 448.997 4.965 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1ccc(Cl)s1 8922484 GMBFGQKMSXCRPC-QHCPKHFHSA-N 425.937 4.842 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccccc3N3CCOCC3)cc12 9139417 DCRCNDREGLIYFY-UHFFFAOYSA-N 436.512 4.623 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)nnc2-c2ccncc2)cc1 9285366 JOXSWMRZTUMBJG-SPEDKVCISA-N 449.624 4.925 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccnc2)N1Cc1ccccc1 9293302 XNMHLVSACAYZRL-HXUWFJFHSA-N 447.288 4.696 0 40 IJAB O=C(c1ccccc1)c1sc(NC(=O)[C@@H]2COc3ccccc3O2)nc1-c1ccccc1 9391422 RBEUTRSSNUOWPF-FQEVSTJZSA-N 442.496 4.820 0 40 IJAB Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(C(F)(F)F)cc4)nn23)cc1 9415094 HQNRFXPFMWNWCX-UHFFFAOYSA-N 443.454 4.849 0 40 IJAB CCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C1=CCCCC1 9644010 ATKLVZUWOWCCMM-INIZCTEOSA-N 448.036 4.942 0 40 IJAB C[C@@H](Nc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9913067 JPQBWUXUWYWMMU-CYBMUJFWSA-N 427.854 4.635 0 40 IJAB O=C(Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1)c1cccnc1Cl 11665515 ULSCWIMOCJEOMT-UHFFFAOYSA-N 432.896 4.821 0 40 IJAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(Cl)cn3)o2)cc1 12556313 XDILZSYTHUFSAS-CYBMUJFWSA-N 431.949 4.751 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2 12621042 DRENJMZPIAYYEB-CQSZACIVSA-N 438.911 4.817 0 40 IJAB COc1ccc(-c2nnc(Sc3nc(C(F)(F)F)nc4ccccc34)o2)c(OC)c1 12791850 DCTZQWJWFDPOGE-UHFFFAOYSA-N 434.399 4.867 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(C(=O)c1csnn1)c1cccc(F)c1 12870305 WOCJLZBCWLQQGU-QGZVFWFLSA-N 446.573 4.740 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870550 YTQUVKLDWYSFAY-GOSISDBHSA-N 446.935 4.633 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2csnn2)cc1 12871551 QIJGZVOTFXJMCO-HSZRJFAPSA-N 448.592 4.679 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc(F)cc1Br 12881712 CHPWRDVUDNIQNG-UHFFFAOYSA-N 438.293 4.690 0 40 IJAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13501139 GSZVNYMPOOYQOX-QHCPKHFHSA-N 434.588 4.834 0 40 IJAB COc1cc2c(cc1NC(=O)CCS(=O)(=O)c1ccc(F)cc1)oc1ccccc12 15080997 CZNKFWXQLCOZFB-UHFFFAOYSA-N 427.453 4.536 0 40 IJAB CCCCOc1ccc(NS(=O)(=O)c2cc(Br)c(C)cc2OC)cc1 16780618 AKQCHNONMOCYTD-UHFFFAOYSA-N 428.348 4.746 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3)no2)cc1C 16846893 WYPGGIGFWXZZMJ-UHFFFAOYSA-N 425.535 4.907 0 40 IJAB COc1cc(Br)c(CCNC(=O)Cc2coc3c(C)c(C)ccc23)cc1OC 16965567 SMYYUHMNKOQDGP-UHFFFAOYSA-N 446.341 4.731 0 40 IJAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(-c2ccccc2F)o1 18019952 PRJPCBAPGWCWHN-UHFFFAOYSA-N 431.261 4.559 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)c3cnn4c(C)cc(C)nc34)c2)cc1 19690713 FIKIMCVPLCKDTJ-DEOSSOPVSA-N 441.535 4.702 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1[C@H]1CC=CCC1 19820317 BLBRXZKSMKNORF-VJBMBRPKSA-N 429.520 4.660 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc(OC)ccc2Br)cc1 21107212 NCKATSXBTVJODM-ZDUSSCGKSA-N 448.313 4.625 0 40 IJAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3)nc2c1 21595614 PEVROGHCLFMIPQ-UHFFFAOYSA-N 445.529 4.935 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 21622767 SZEOHRFSYLSDGL-QHCPKHFHSA-N 442.515 4.588 0 40 IJAB COc1cc(CNCc2ccccc2Cl)ccc1OCc1nnnn1-c1ccc(C)cc1 22108189 BRVPQUAUMNZYBB-UHFFFAOYSA-N 449.942 4.502 0 40 IJAB CCN(C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C1CCCCC1 23055170 ZADQEKDCQKLVCP-UHFFFAOYSA-N 434.989 4.960 0 40 IJAB O=C1CN(C(=O)c2cc3ccccc3oc2=O)[C@H](c2ccccc2)c2ccc(Cl)cc2N1 28047872 QXWGQQDOBLBXLZ-HSZRJFAPSA-N 444.874 4.630 0 40 IJAB C[C@@H](NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)[C@@H]1COc2ccccc2O1 28285556 YLZJAKSGXCVLLN-QRQCRPRQSA-N 436.895 4.551 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)cc1OC 32115057 MWVFWOXDRLLXIU-UHFFFAOYSA-N 449.960 4.613 0 40 IJAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(Nc3ccccc3)cc2)cc1OCC 32720177 RCBXCMGEPFQFBI-UHFFFAOYSA-N 433.508 4.596 0 40 IJAB O=C(CC1CCCCC1)Nc1ccc(Cn2cnc(C(=O)NCc3ccc(F)cc3)c2)cc1 49422048 WXEHGMGNZAQPJX-UHFFFAOYSA-N 448.542 4.909 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(Cl)cc3)n2)cc1OC 57487166 QXVKRQWDOWMUAG-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)n1 72354014 HDEIKQTTXHNDNO-LJQANCHMSA-N 434.971 4.866 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)[C@H](C)Cn4cccn4)C3)noc2n1 72390262 VTTDNAGMQOFWOO-CABCVRRESA-N 449.477 4.604 0 40 IJAB CCCc1nc(C)sc1C(=O)Nc1nc(C(=O)OC)c(-c2ccccc2OC)s1 72404988 DMEPWUGYOUVTDN-UHFFFAOYSA-N 431.539 4.575 0 40 IJAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 100394771 XIAWKANNUUCSBD-CALCHBBNSA-N 432.303 4.935 0 40 IJAB COc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccncc3)CC2)cc1C 100738867 KMVLDMRWMMXQGO-UHGJSFDGSA-N 444.579 4.797 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)c(Br)c1 103716172 OLZZMEAERIYXOW-HNNXBMFYSA-N 431.330 4.536 0 40 IJAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1 107743646 IBNLFXQKCKFXNV-UHFFFAOYSA-N 427.976 4.948 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)[C@]3(C)C[C@H]4C=C[C@H]3C4)o2)cc1 108523589 KUMGVMAGKPQWRF-LMZHUWQESA-N 444.491 4.538 0 40 IJAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(C)C[C@](C)(O)[C@@H]32)C1 118928701 WBDZTYXCQAXFQG-XGLKWMTMSA-N 434.617 4.890 0 40 IJAB Cn1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c2ccccc21 215279478 YPTXTPSNKGBXLQ-FBCYGCLPSA-N 426.881 4.797 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 222379768 JEXWTLUUDMVVIN-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 222564335 XNHKHHYVVLUSMT-ZJSXRUAMSA-N 440.653 4.993 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(OC3CCCC3)cc2)S(C)(=O)=O)c1 222574308 JHIGELCTJSRNFV-UHFFFAOYSA-N 444.597 4.810 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O 222663806 LHDMPWDFCLUUGS-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 223550274 KWIYPEKMASWLGT-UONOGXRCSA-N 443.396 4.588 0 40 IJAB CC1(C)C[C@H](NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2O1 223927757 AAVBZAGXINVWMX-NRFANRHFSA-N 436.533 4.520 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)c1 224151429 UWBORWZRFVZTAT-UHFFFAOYSA-N 436.577 4.740 0 40 IJAB CC[C@@H](CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)Cc1ccccc1 224179822 XUMLJAOODYABKJ-HXUWFJFHSA-N 436.577 4.510 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 224645932 AYRSJBQUGRAQMO-INIZCTEOSA-N 436.980 4.654 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 224655486 QQLCWKYMKJDNKA-NRFANRHFSA-N 430.976 4.607 0 40 IJAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224944630 NPPFNCQAQXKFRO-SFHVURJKSA-N 442.987 4.757 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 225128060 PPXPJXJFDDULPZ-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(C)cc1 225539001 NSTGRDOCRBLJNB-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225571725 SEGGOMXAMNLGLO-SANMLTNESA-N 428.576 4.540 0 40 IJAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccccc4C(=O)O)CC[C@@H]3O[C@H]21 257232573 GLLRMSLTBQGVJF-IBTIQNRDSA-N 437.536 4.533 0 40 IJAB O=C1CCC[C@]2(CN(C(=O)Cc3ccc(-c4ccccc4)cc3)C[C@H]2c2cccc(F)c2)N1 257326723 WYJFUBYWYHFWGS-LBNVMWSVSA-N 442.534 4.700 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccn(C(F)F)n4)CC3)CO[C@H]21 257337520 YTDDMRLKOFTMTK-FXAWDEMLSA-N 445.510 4.758 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1 408675026 FZFAPQFFOCVBLU-UHFFFAOYSA-N 428.444 4.555 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1OC 408973472 SPILRZQVSRZABN-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB Cc1cc(N2CCOCC2)ccc1NC(=O)N1CCSC[C@H]1c1ccc(Cl)cc1 519636140 QFVLZGWDQQUMIZ-NRFANRHFSA-N 431.989 4.807 0 40 IJAB CC(C)(CNC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)cc1 1516727070 ZMWBCVQEKRMRDC-UHFFFAOYSA-N 429.442 4.782 0 40 IJAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc5c(c4)OCCO5)sc3n2)cc1 661517 JJLWFBZCLLXCGF-UHFFFAOYSA-N 433.489 4.578 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 814074 GDVHWDXHORMSHT-LJQANCHMSA-N 436.533 4.518 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccc(C)cc3)cc2c1 931536 WDVHQAGTFAJQDA-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB COc1ccc(NC(=O)c2cnc(Sc3ncc(C(F)(F)F)cc3Cl)n2C)cc1 1388838 JZFFVUCWYGIVNX-UHFFFAOYSA-N 442.850 4.899 0 40 IJAB COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(F)cc4)c(C)c(C)cc32)c1 1391907 IVPXCWKBSVPGKW-UHFFFAOYSA-N 439.512 4.650 0 40 IJAB CCCO[C@@]1(C)Oc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C)OCO3 1608006 OXWNKSBSYVNVBT-BEYHJKFUSA-N 430.497 4.744 0 40 IJAB Cc1cc(=O)oc2c(C)c(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)ccc12 2123940 WWVLBBZPMAUHJQ-UHFFFAOYSA-N 429.513 4.646 0 40 IJAB biogenic CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1 2206369 YQABRKAJIOLIFB-UHFFFAOYSA-N 442.519 4.993 0 40 IJAB CCCNC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 2303861 UEYAXHBVTVPNBD-SCZZXKLOSA-N 437.285 4.507 0 40 IJAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1 2441481 DBWHVAMVDMFRSI-HXUWFJFHSA-N 449.846 4.571 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccc(F)c(F)c1 2451965 QJDWNWDICZDZGW-UHFFFAOYSA-N 444.438 4.735 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(Cl)ccc1Cl 2621594 SENUYCGXATYKQA-UHFFFAOYSA-N 439.339 4.880 0 40 IJAB CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1 2897891 ONRGMOVFZFJIBG-UHFFFAOYSA-N 427.320 4.599 0 40 IJAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1 3358578 PHPLEXZCTJDKOA-LBPRGKRZSA-N 436.459 4.629 0 40 IJAB CCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)[C@H]2c2ccc3c(c2)OCO3)cc1 3672728 MPXRDSFQWVZBOE-VWLOTQADSA-N 429.476 4.742 0 40 IJAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCc3ccccc3)CC2=O)c1 8758537 PAFLPHFLQUYCRZ-FQEVSTJZSA-N 441.531 4.817 0 40 IJAB CC(C)(C)C(=O)N[C@H](CC(=O)N1CCN(c2ccccc2)CC1)c1cccc2ccccc12 8763237 TVSDOSQWEKQJDR-RUZDIDTESA-N 443.591 4.782 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1 9349319 RXFHGGWQDIRVFP-UHFFFAOYSA-N 443.912 4.873 0 40 IJAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@@](C)(c4ccc(Cl)cc4)C3=O)c2cc1C(C)C 9664573 BFKQKOVWOQEDNU-DEOSSOPVSA-N 438.911 4.845 0 40 IJAB COc1ccc(CCNC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1OC 9805204 FCQMWZRQWOJNOJ-UHFFFAOYSA-N 439.581 4.527 0 40 IJAB O=C(Nc1cc2c(cc1[C@H](O)c1ccc(Br)cc1)OCCO2)c1cccs1 9846178 RDOQEAUOLCMCAN-LJQANCHMSA-N 446.322 4.616 0 40 IJAB COc1ccc(CCC(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1 10186534 SOMLVYHLWPHASB-UHFFFAOYSA-N 447.922 4.927 0 40 IJAB O=C(NCCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 10327720 ZCKORTDAJJBPFI-UHFFFAOYSA-N 426.438 4.982 0 40 IJAB Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1 10337104 CBRPUTDLGOPJBF-NHCUHLMSSA-N 449.301 4.935 0 40 IJAB Cc1cnc(C(=O)Nc2nc(-c3ccc4c(c3)CCCN4C(=O)C3CCCC3)cs2)cn1 12251443 DMUINKOLQBSOBI-UHFFFAOYSA-N 447.564 4.630 0 40 IJAB O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 12586264 NFSCKZLFDLMVOO-UHFFFAOYSA-N 431.927 4.562 0 40 IJAB CCc1cccc2c(C(=O)CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)c[nH]c12 12632242 IREKFJBRJWDREZ-SANMLTNESA-N 425.488 4.533 0 40 IJAB CCc1noc(CSc2nc3ccccc3c(=O)n2-c2cc(C)c(Cl)cc2OC)n1 12746487 PHPDIYOQQKIKPX-UHFFFAOYSA-N 442.928 4.594 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1 12872228 FTIIXYKVVPNKGA-NRFANRHFSA-N 436.581 4.535 0 40 IJAB COc1cc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl 12928780 LKRLUHIWIPRQLP-WGERFFLFSA-N 446.975 4.503 0 40 IJAB COc1cccc(C(=O)CSc2nnc3n(Cc4ccccc4F)c4ccccc4n23)c1 13084050 AAXLLDYGZPFNSC-UHFFFAOYSA-N 446.507 4.855 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2CC)cc1 13841899 MWNNCYSYIQBPRV-UHFFFAOYSA-N 446.960 4.660 0 40 IJAB CCOc1ccc2nc(NC(=O)CCC(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)sc2c1 13857236 URHOZZUHMNHAAR-HNNXBMFYSA-N 440.521 4.537 0 40 IJAB O=C1c2ccccc2C(=O)N1CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1 13987822 QHIMDBPDDHWJHU-UHFFFAOYSA-N 445.544 4.633 0 40 IJAB COc1ccc(CCNc2nc(-c3ccc4c(c3)CCN4C(C)=O)c(C)s2)cc1OC 14103411 PPOXWWWMWUYQKZ-UHFFFAOYSA-N 437.565 4.699 0 40 IJAB CC(C)n1nccc1NC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1 14164539 XQLVRFTXDPUTIA-UHFFFAOYSA-N 426.523 4.598 0 40 IJAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(Cl)cc3)[C@H](c3cccs3)C2=O)c1 15412695 HXGRJANTLJPJBJ-OAQYLSRUSA-N 442.924 4.540 0 40 IJAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(c2ccccn2)CC1 15655822 RCDAQCSHIGGQMM-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)Nc3ccc(F)cc3F)nc12 15865418 YKTFRUXBBQXNEX-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB COc1ccc(CN(C(=O)Nc2ccc(C)cc2)c2nnc3n2CCCCC3)cc1OC 16769870 MGAMALLOLZJKNI-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB CCCc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)c2cccnc2OCC)n1 19525684 QQTDSBUVNMCMCE-NRFANRHFSA-N 431.540 4.571 0 40 IJAB COc1ccc(CNC(=O)c2cc([C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)no2)cc1 19555794 VGSRZHHDCLVJAC-LJQANCHMSA-N 439.943 4.646 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nnc1-c1cccnc1 21737156 VLDMGPQTQANIPE-JENIJYKNSA-N 435.597 4.623 0 40 IJAB CCc1ccc(-c2nc(C)c(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)s2)cc1 22357548 PEADUJDWWBKUCT-IBGZPJMESA-N 441.622 4.546 0 40 IJAB O=C(Cc1csc(-c2ccco2)n1)Nc1nnc(SCc2ccccc2F)s1 24616304 KQKVVAAXADJBMF-UHFFFAOYSA-N 432.527 4.867 0 40 IJAB CC(C)(C)c1nc(=O)nc2sc(SCC(=O)c3ccc(C4CCCCC4)cc3)nn12 28526981 ZCVIDZGYCQVWMQ-UHFFFAOYSA-N 442.610 4.866 0 40 IJAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 34931161 YRWLBJMWUBPXSL-UHFFFAOYSA-N 447.988 4.978 0 40 IJAB CN(Cc1ccccc1Br)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 40104461 LVCUEZLCVDERTG-UHFFFAOYSA-N 428.286 4.958 0 40 IJAB COc1ccc(CN(C(=O)Cc2c(C)nn(-c3ccc(F)cc3F)c2C)C2CC2)cc1 40131348 PIWKBZRBPRKIFF-UHFFFAOYSA-N 425.479 4.510 0 40 IJAB COc1cc(CCC2CCN(C(=O)CCc3nnc(-c4ccccc4)o3)CC2)cc(OC)c1 48353844 VPNASCZXBXCXKN-UHFFFAOYSA-N 449.551 4.558 0 40 IJAB CSCC[C@H](NC(=O)c1ccc(-c2ccccc2Cl)o1)c1nnc2ccccn12 57563816 ZUTSAUTUXXXQRE-INIZCTEOSA-N 426.929 4.867 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c(OC)c1 59294049 OBTHEEXAIUUFIR-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB CCCc1cc(-c2nc(C)c(C(=O)Nc3cc(OC)c(OC)c(OC)c3)s2)ccn1 71283682 NRNFGPXIEOYAOL-UHFFFAOYSA-N 427.526 4.744 0 40 IJAB COc1ccc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)c[nH]c23)cc1OC 71328178 HBBAQKBODGZNKD-UHFFFAOYSA-N 438.484 4.512 0 40 IJAB Cc1sc2nc(C(C)C)n([C@H]3CCCN(C(=O)CCc4ccccc4)C3)c(=O)c2c1C 72347717 RDNQDYZODASDQF-FQEVSTJZSA-N 437.609 4.995 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ccc(Nc3cccc(C)n3)cn2)C1 72353366 AWPDYWJGTOMVCT-FQEVSTJZSA-N 446.551 4.631 0 40 IJAB Cc1nc(Nc2cccc([C@H]3CCCN3C(=O)COc3ccc(F)cc3F)n2)sc1C 72375520 KYUUENJYTOVCQP-GOSISDBHSA-N 444.507 4.919 0 40 IJAB COc1cccc2cc(C(=O)N3CC(c4nc(-c5cccc(C(F)(F)F)c5)no4)C3)oc12 77190953 WYUYXHUYFANEDA-UHFFFAOYSA-N 443.381 4.750 0 40 IJAB FC(F)(F)c1cc(NCCc2nc(-c3ccncc3)cs2)nc(-c2ccccn2)n1 84613299 DUQRWJSILKRZND-UHFFFAOYSA-N 428.443 4.731 0 40 IJAB Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c(C)n1-c1nccs1 89580146 MAEZRAUDNWTSDX-SJLPKXTDSA-N 435.471 4.518 0 40 IJAB Fc1ccc(-n2cnc3c2CCN(Cc2nc(-c4cccc(C(F)(F)F)c4)no2)C3)cc1 95469112 OYROBIYEPDTISP-UHFFFAOYSA-N 443.404 4.639 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220713694 YONIUFRJXZXYTK-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 222495412 NYDSCNSNJIRWFF-HTAPYJJXSA-N 430.976 4.613 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 222606907 PYFYKXWIAHRKNJ-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NC(C)(C)Cc2ccccc2)cc1 222829592 ILQQKBLPNQBHKO-UHFFFAOYSA-N 436.577 4.571 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1C 222848256 RFBPJONIFMBKMZ-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223088676 VIRQPGNJKWNPEE-HSZRJFAPSA-N 442.625 4.722 0 40 IJAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc21 223111452 NTFJLCOASKHPCI-UHFFFAOYSA-N 426.325 4.583 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223768565 RFJVZWFAPZJMLO-QGZVFWFLSA-N 430.976 4.570 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 224185614 VHHBPRYNBUHCAU-QFIPXVFZSA-N 442.987 4.893 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(C)ccc3C)cc2C)cc1 224222190 HHMYRHONKSWUCM-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2ccccc2Cl)no1 225353397 YTRNHTZWUYRHKT-FQEVSTJZSA-N 425.916 4.743 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 225511740 RERWZBOMOVTTTD-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C 225526881 LDGSMUUCEFWZAN-DNQXCXABSA-N 447.608 4.521 0 40 IJAB Cc1ccc(NC(=S)NCCCc2cccc(OC(C)C)c2)cc1N1CCCC1=O 225566431 LMOJTIKRPPVEMW-UHFFFAOYSA-N 425.598 4.828 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)cc(C)c1Cl 225688763 FXWYJRHKTNAKRG-GOSISDBHSA-N 448.966 4.664 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225936993 WHZLRTLFROSYQY-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3cccc(Cl)c3)cc2)cc1 225984024 KHGSFKZHXIOILF-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB CCCn1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)cn1 257325541 WTKBIWISBRUXAW-UAPYVXQJSA-N 444.539 4.595 0 40 IJAB Cn1nc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccccc1-c1cn2c(n1)SCC2 390826940 CVYKZRYQVOEXIY-UHFFFAOYSA-N 437.475 4.587 0 40 IJAB Cc1ccc([C@@H](CCC(=O)O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 408612166 USBJJJUQHLLCPM-HXUWFJFHSA-N 435.351 4.666 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F 408948206 CGHHTNZEWPANMC-ZMNCSTGQSA-N 439.261 4.790 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O)Nc1ccccc1Cl 409220829 GLRYTGQYTQBJHC-SFQUDFHCSA-N 445.928 4.598 0 40 IJAB C[C@H]1c2c(F)cccc2CCN1C(=O)CCCC(=O)N1CCc2cccc(F)c2[C@H]1C 523145637 FPTVUNQGXCLFHZ-CALCHBBNSA-N 426.507 4.727 0 40 IJAB Cc1ccc2n[nH]cc2c1C(=O)NC[C@H](c1ccc(Cl)cc1)N(C)CCC(F)(F)F 1297780864 ROEHBDCDZNTALU-GOSISDBHSA-N 438.881 4.880 0 40 IJAB O=C(N1CCC[C@@](O)(COc2ccc(F)cc2)CC1)C1(c2ccccc2F)CCCC1 2037912377 KPKYYDLCBAYHAO-DEOSSOPVSA-N 429.507 4.599 0 40 IJAB Cc1cccc(C)c1N1CCN(C(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1 811026 QZJRPRAITATZHJ-UHFFFAOYSA-N 431.319 4.679 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 829911 JLYOGSMUBRJDCT-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 951398 OFQLAZNDWGBCGE-FQEVSTJZSA-N 439.298 4.839 0 40 IJAB COc1ccc(-c2cc3ccc(O[C@@H](C(=O)O)c4ccccc4)cc3oc2=O)cc1OC 1237900 XSZKMZQVBQEGOM-HSZRJFAPSA-N 432.428 4.682 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 1357599 AHMFCFOQOWRJIL-OAQYLSRUSA-N 438.553 4.585 0 40 IJAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 1750186 CADZAXGAQLYYLR-CWTRNNRKSA-N 449.931 4.780 0 40 IJAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 1901096 QXHNYLZWEPRFNZ-VMPITWQZSA-N 439.880 4.973 0 40 IJAB Cc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 3115762 RWZKTIFYLPWIAS-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc4nc(C)cc(C)n34)ccc21 3224041 BZMZXKPQRVJQOS-UHFFFAOYSA-N 430.537 4.600 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1C 3290542 WWSFVHSJKVWGOE-UHFFFAOYSA-N 447.702 4.564 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)Cc2ccccc2Cl)cc1 3579079 KFFGRXZHLHBFCL-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 3635633 CPSPXOLARVGBLH-UHFFFAOYSA-N 447.516 4.605 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)o1 4211487 AGPNVKRGFIZJTH-UHFFFAOYSA-N 435.505 4.923 0 40 IJAB COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccccc3Cl)cc2)cc(OC)c1OC 8452518 RAAURBKSKIIFJQ-UHFFFAOYSA-N 440.883 4.870 0 40 IJAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2ccccc2o1 8784726 OWKUPKVWPGDGIN-ZDUSSCGKSA-N 427.555 4.904 0 40 IJAB COc1ccc([C@@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@H]3c3[nH]c4ccccc4c32)cc1 8790018 WSSOCNIZDFFRJM-DFBJGRDBSA-N 440.499 4.884 0 40 IJAB biogenic COc1ccc(-c2csc3ncn([C@@H](C)C(=O)Nc4ccccc4Cl)c(=O)c23)cc1 8844020 QZXYKTGBEXNFBG-ZDUSSCGKSA-N 439.924 4.987 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nc4cc(Cl)cnc4[nH]3)cs2)cc1 8895961 HLZKGQLYYNKNCU-UHFFFAOYSA-N 429.958 4.850 0 40 IJAB Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1ccc(N2CCCCCC2)cc1 9205881 LXIZXLDQPIBUMG-UHFFFAOYSA-N 435.597 4.995 0 40 IJAB COc1cccc(NC(=O)c2c(N)c(C(=O)c3ccc4c(c3)CCCC4)n3ccccc23)c1 9316653 HXUHIECUFWFURF-UHFFFAOYSA-N 439.515 4.892 0 40 IJAB CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Br)cc3)=NN12 9461581 SEQGVKIBXMSKMC-HXUWFJFHSA-N 426.358 4.805 0 40 IJAB COc1cc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc(OC)c1 9479023 AKNUWXGDJMFZIO-UHFFFAOYSA-N 440.569 4.528 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1 9584292 LNHFOSQSKKEUNN-QGZVFWFLSA-N 448.544 4.680 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)c(C)c1 9632891 PCHRXLSDARAPBP-UHFFFAOYSA-N 441.556 4.684 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C(C)C)cc1 9632911 ZZJMXTMDESJCRU-UHFFFAOYSA-N 440.613 4.712 0 40 IJAB C[C@H](Oc1ccccc1)c1nc2c(Br)cc(Br)cc2c(=O)o1 9720845 OJNYYJYXVSXRRW-VIFPVBQESA-N 425.076 4.853 0 40 IJAB COc1cc(C(=O)Nc2ccccc2N2CCCC2=O)cc(OC)c1OCc1ccccc1 9730293 FUSJSMVTRRLGTB-UHFFFAOYSA-N 446.503 4.662 0 40 IJAB COc1ccc([C@H](NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c2ccccc2)cc1 9741623 ANHUOAOHLYYPPE-JOCHJYFZSA-N 430.533 4.625 0 40 IJAB COc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl 9762719 NYKMUKAEFORYAX-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2c(Cl)cccc2s1 10068058 TWLQIWZRZASGSC-UHFFFAOYSA-N 438.380 4.967 0 40 IJAB Cc1ccc(C)c(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 10275986 HTDSCTDGBJLTFQ-OALUTQOASA-N 430.614 4.633 0 40 IJAB CCOc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 10294252 VAXJWCJMMIKWEB-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB CCCOc1ccc(OCC(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)cc1 10967051 LHYBTJQREBRLDC-UHFFFAOYSA-N 443.500 4.714 0 40 IJAB COc1ccc(CN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)C2CC2)cc1 11001244 MYFZJQBBDLPPHB-UHFFFAOYSA-N 430.533 4.809 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(c2nc3ccccn3c2NC(C)(C)C)CC1 12087442 SIPPNHRGBQBGIK-UHFFFAOYSA-N 434.584 4.892 0 40 IJAB CC(C)c1ccccc1OCC(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12220494 LOMUHBKABJGNAG-NRFANRHFSA-N 430.552 4.871 0 40 IJAB O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1ccccc1Cl 12376079 VQCRFDNTFCVHGN-NRFANRHFSA-N 449.860 4.560 0 40 IJAB Cc1nc(NC(=O)c2ccccc2OC[C@H]2CCCO2)sc1-c1nccn1C(F)F 12573744 SYMLPNWLCSVPHA-CYBMUJFWSA-N 434.468 4.520 0 40 IJAB COCCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1-c1cccc(C)c1 12599377 XGEONJZXPFBZMI-UHFFFAOYSA-N 441.944 4.896 0 40 IJAB O=C1CSc2ccccc2N1CCC(=O)N1CCCC[C@H]1c1nc2ccccc2s1 12601404 XVRFUHBHYBKARC-SFHVURJKSA-N 437.590 4.879 0 40 IJAB CC[C@@H]1CCc2sc(C(=O)OCc3nnc(C(=O)Nc4ccccc4)s3)cc2C1 12796609 LIDDQSKGEVPSLP-CYBMUJFWSA-N 427.551 4.724 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1cccc(Cl)c1 12870913 COSUFCQVIZCDAI-SFHVURJKSA-N 446.960 4.786 0 40 IJAB Cc1cccc(C)c1N(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCC1)c1cccs1 12871437 HNDVSBWWHAXJCG-HXUWFJFHSA-N 440.594 4.663 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1 14117277 MSPNFJOUDVNVIG-UHFFFAOYSA-N 434.924 4.534 0 40 IJAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3ccc(F)cc3)sc2c1 15084913 XXAILAULFVTLFC-LJQANCHMSA-N 440.525 4.713 0 40 IJAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 16044334 CBDBCENRZFJGFL-XMMPIXPASA-N 445.991 4.601 0 40 IJAB C[C@@H]1CN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1 16689779 HVIZJPUXJDKRCE-PBFPGSCMSA-N 444.944 4.608 0 40 IJAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2F)s1 16741981 HDBXLFYSNFYZKJ-GOSISDBHSA-N 439.443 4.625 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](NCc5ccc(F)cc5)C4=O)cc3)sc2c1 17950058 UYLAQJQUBDUMIL-OAQYLSRUSA-N 445.519 4.833 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccccc2Br)cc1 18941004 JFVXTBIJBYAETQ-UHFFFAOYSA-N 445.382 4.798 0 40 IJAB Cc1cccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)CC2)c1 19234632 ZHGIUZQVIRUYPX-VQTJNVASSA-N 444.570 4.961 0 40 IJAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)Cc3ccccn3)cc2N1 19451190 CULBDYZSQUECGW-QXAKKESOSA-N 435.494 4.518 0 40 IJAB COC(=O)C[C@H](N[C@H]1c2ccccc2C(=O)N1[C@@H](C)c1ccccc1)c1cccc(F)c1 19808927 NXBINCCJBLFLIN-DQXHVOOISA-N 432.495 4.935 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19861013 RQCDQXLAKRSDKM-LJQANCHMSA-N 449.016 4.952 0 40 IJAB Cc1ccc([C@@H](NS(=O)(=O)Cc2ccc(Br)cc2)c2ccccc2)cc1 20111986 VHFVIUHSOSPVPZ-NRFANRHFSA-N 430.367 4.967 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 20237626 HLJDGZOTPRIYPA-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB CC(C)c1ccc([C@H](NC(=O)Cc2csc(N3CCCC3=O)n2)c2cccs2)cc1 24221160 XRUUPOCBSZPSDR-QFIPXVFZSA-N 439.606 4.903 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)NCc1ccc(Cn2ccnc2)cc1 30216841 PVBCQBDUTKOTMO-UHFFFAOYSA-N 432.549 4.759 0 40 IJAB COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)C(C)(C)C)C=C2C)cc1 30880706 QGWTXAJRYABDDB-FUDKSRODSA-N 428.617 4.718 0 40 IJAB biogenic,in-vitro CCOc1ccc(C(=O)Nc2c(C)nn(COc3cccc(F)c3)c2C)cc1OCC 32609841 AYNGYYQMLFBISJ-UHFFFAOYSA-N 427.476 4.725 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccccc1F 32842314 VXFJHLSSEDZSJL-QFIPXVFZSA-N 449.507 4.578 0 40 IJAB Cc1nc(Sc2nc(-c3cccs3)nc3sc(C)c(C)c23)sc1CC(N)=O 32871918 COWDJYHJLPWXOL-UHFFFAOYSA-N 432.621 4.981 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3sccc3C)C(C(=O)OC(C)C)=C2C)cc1OC 40050433 RKKZMCODAPQUHZ-LJQANCHMSA-N 446.594 4.735 0 40 IJAB COc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 40485614 BOHCCLGETNKDEC-QHCPKHFHSA-N 429.472 4.755 0 40 IJAB CCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 44803570 PDMQRTLVGIGAAE-OAHLLOKOSA-N 444.457 4.902 0 40 IJAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3nc4c(s3)CCCCC4)[nH]c(=O)c2c1C 48310618 PWQMKFCAJKGHCZ-LBPRGKRZSA-N 448.639 4.587 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccsc3c2=O)c1 57488321 CIKJWNOZOSIQSJ-UHFFFAOYSA-N 447.585 4.745 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccsc3c2=O)c1C 57488385 BZNRFLDEMIPXLA-GJZGRUSLSA-N 441.622 4.661 0 40 IJAB COc1cc([C@H](C)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC1CCCC1 57616265 KNLIJVDEAHBZRY-HNNXBMFYSA-N 429.513 4.533 0 40 IJAB COc1cccc(-c2csc3ncc(C(=O)Nc4ccc(C)c(Cl)c4)c(=O)n23)c1 64787936 WYYSOCLHGBTAGZ-UHFFFAOYSA-N 425.897 4.646 0 40 IJAB CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@H](c1ccc(Cl)cc1)N2 65298522 JPDLDFDUXMGOCN-LJQANCHMSA-N 427.932 4.518 0 40 IJAB biogenic CNc1nc(C)c(C(=O)N2CCC[C@@H](c3cc(Cc4cccc(F)c4)cc(C)n3)C2)s1 72354112 ZYVHZAZVUSHZMO-LJQANCHMSA-N 438.572 4.946 0 40 IJAB COc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)c1 72358974 BIOVVGNACFUAST-IBGZPJMESA-N 426.520 4.582 0 40 IJAB Cc1cc(Nc2nccs2)cc([C@@H]2CCCN2C(=O)CCn2ncc3ccccc32)n1 72372564 UWQNNACEYOWMSM-NRFANRHFSA-N 432.553 4.694 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(C(=O)c3[nH]nc4c3CCCCC4)C2)n1 72374963 WFXDWAHBCRFRME-LJQANCHMSA-N 444.583 4.849 0 40 IJAB COc1ccc(-n2c(SCc3cnn(-c4ccccc4)c3)nc3ccccc3c2=O)cc1 83952380 KHYQSRUDFKQKQM-UHFFFAOYSA-N 440.528 4.872 0 40 IJAB Cc1c(CCC(=O)NCc2cccnc2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 85876657 JOMGKYDSHVZWMU-UHFFFAOYSA-N 446.547 4.773 0 40 IJAB biogenic CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 95482400 BHZQKDHVGYPNGX-KRWDZBQOSA-N 444.329 4.590 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1nnc(/C(Cl)=C\c2ccc3c(c2)OCCO3)s1 96926342 UVHAITKVTWMKAD-NTEUORMPSA-N 434.304 4.952 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 223089975 RAMPLVLOVDFFAU-RBUKOAKNSA-N 430.589 4.948 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223150253 XQYUULRODLJTER-GOSISDBHSA-N 427.759 4.743 0 40 IJAB C[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 223954729 QOQNBIMIOFGHHV-MRXNPFEDSA-N 428.941 4.674 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224366654 NVPFQSCDLNVPSW-JOCHJYFZSA-N 446.950 4.724 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C 224614322 MSKBSNCVXFAJLD-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1 224694445 YRYJGMIFDXPZIO-IBGZPJMESA-N 440.559 4.804 0 40 IJAB Cc1cc(OCC(=O)Nc2nnc(SCC(C)C)s2)cc(C)c1Br 224911838 BYKKHBBLVUGHGT-UHFFFAOYSA-N 430.393 4.683 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1C(C)C 225180549 SASLLVKPBDOKIL-UHFFFAOYSA-N 434.583 4.885 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225536456 YRZIZTSUEIDBFL-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB CCOc1ccc([C@H](C)NC(=S)Nc2ccc(N3CCCC3=O)cc2)cc1OCC 225751391 IJMQLXXATXILOT-INIZCTEOSA-N 427.570 4.658 0 40 IJAB COc1ccc(CCC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccncc3)CC2)cc1 257203125 AOTXPXPWJALPCT-AFARHQOCSA-N 444.579 4.878 0 40 IJAB COc1cccc2[nH]c(C(=O)N3CCO[C@H](c4cccc(-c5c(F)cccc5F)n4)C3)cc12 257315286 VARDXUBAXAIQAY-QHCPKHFHSA-N 449.457 4.730 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccccc2)cc1Cl 409025867 YZIYLGRUUKGPKG-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409198978 ASQKBMURBCKRQP-RVZJCZPVSA-N 443.496 4.783 0 40 IJAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 409360814 QBEOKVLMYRZNJK-JXTNESPGSA-N 432.423 4.725 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCC[C@@H]2c2cccc(F)c2)c1)c1ccc2nc[nH]c2c1 516316317 OOFITSVBQIQAAJ-HSZRJFAPSA-N 428.467 4.932 0 40 IJAB Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)N1CCCN2c3ccccc3C[C@@H]2C1 569531533 ATAIYPVTYBZDQP-HSZRJFAPSA-N 446.595 4.536 0 40 IJAB Cn1ccnc1[C@@H](c1ccccc1)N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 1547208622 WRLKGDPCDSOVSY-OAQYLSRUSA-N 427.533 4.895 0 40 IJAB COc1ccc(-c2[nH]c(-c3cccn3-c3ccccn3)nc2-c2oc(C)cc(=O)c2O)cc1 1547208948 OQUBRHKLTFEBQT-UHFFFAOYSA-N 440.459 4.572 0 40 IJAB COc1ccc(CN(CCCS(=O)(=O)C(C)(C)C)[C@H]2CCCC[C@H]2C)cc1OC 1653913766 HAYAQEHWPNPMJA-QUCCMNQESA-N 425.635 4.688 0 40 IJAB Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)cc1C 702449 MVFFXDSIRHRUOU-INIZCTEOSA-N 448.778 4.855 0 40 IJAB COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1OC 794048 XHCOGXJZUKGNBX-RUZDIDTESA-N 433.504 4.509 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cccc(Cl)c2)c1C 872000 PSHGEVGOEJYVHT-UHFFFAOYSA-N 448.953 4.992 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)Nc1ccccc1Cl 923640 AQOZUEGKHZFODA-UHFFFAOYSA-N 449.967 4.967 0 40 IJAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(OC)c1OCc1ccccc1C 996523 PWXODGYAXOCXIB-BKUYFWCQSA-N 429.472 4.936 0 40 IJAB O=C(NC(=S)Nc1ccccc1OC(F)F)c1cc(Br)ccc1Cl 1268492 DFRBJEIALHYPKC-UHFFFAOYSA-N 435.677 4.831 0 40 IJAB Cc1cccc(C(=O)N[C@H](OC[C@H]2CCCN3CCCC[C@H]23)C(Cl)(Cl)Cl)c1 2137273 CLNSIKDNQYFEGP-ZHALLVOQSA-N 433.807 4.702 0 40 IJAB biogenic Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccc(Cl)cc1 2209235 WDAKVFRGDUJIDG-UHFFFAOYSA-N 441.922 4.798 0 40 IJAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3242848 HDXRGPBCGWBPRQ-UHFFFAOYSA-N 440.830 4.659 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)c2cc(F)ccc2F)n1Cc1ccco1 3430189 CLSBZMCZLZHZES-UHFFFAOYSA-N 441.459 4.848 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)o2)cc(OCC)c1OCC 5372116 WFUWBZLBZRJBEH-UHFFFAOYSA-N 425.485 4.802 0 40 IJAB Cc1sc2nc(S[C@H](C(=O)NC3CC3)c3ccccc3)n(C(C)C)c(=O)c2c1C 8754668 ZHAUWMKIJXRZQE-SFHVURJKSA-N 427.595 4.768 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(OC)c(C)c3)ccc2Oc2ccccc21 8961118 XJDSRRFJCHHIST-UHFFFAOYSA-N 438.505 4.577 0 40 IJAB O=C(CSc1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc(F)cc1 9118321 YFOBVBKBIGZDSJ-UHFFFAOYSA-N 425.529 4.524 0 40 IJAB CSCC[C@H](NC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1nnc2ccccn12 9129957 UHKNYEVYOFOLEA-SFHVURJKSA-N 428.989 4.805 0 40 IJAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1CCc1ccccn1 9139522 VFJFQKSDHNHDGP-VWLOTQADSA-N 426.545 4.751 0 40 IJAB CCCCSc1nnc(CNC(=O)c2ccccc2)n1-c1ccc(Br)cc1 9368967 UCJWLGKCVLJKKX-UHFFFAOYSA-N 445.386 4.852 0 40 IJAB COc1ccc(-c2oc3ncnc(NCCCN(C)C)c3c2-c2ccc(OC)cc2)cc1 9429895 XIUAANLDHNUJQU-UHFFFAOYSA-N 432.524 4.938 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)c(F)c1 9469493 HPRSOAHVUCRHLN-UHFFFAOYSA-N 449.507 4.860 0 40 IJAB CCOc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2c(OC)cc(Br)cc23)cc1 9559352 ACFMBDNLGVLWCB-OXQOHEQNSA-N 433.302 4.626 0 40 IJAB CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(oc3ccccc32)c1=O 9749260 NLYPPUXKFBSVFW-UHFFFAOYSA-N 437.521 4.682 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N[C@H](c1ccc(F)cc1)c1cccs1 9951180 ODVIFSPKPJDFEH-QGZVFWFLSA-N 430.555 4.732 0 40 IJAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 10218555 YCARPPJTBWBPDJ-UHFFFAOYSA-N 434.517 4.996 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Sc3ccccn3)c(Cl)c2)cc1OC 12371354 BIBHTOTWRJMXAZ-UHFFFAOYSA-N 436.942 4.704 0 40 IJAB CSc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)cc1 12415240 FCHLGSRFFNCVFV-UHFFFAOYSA-N 449.985 4.680 0 40 IJAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3cccc(Cl)c3Cl)o1)n2CC 12530784 SJUNUZQYWABMKW-UHFFFAOYSA-N 447.322 4.940 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)Cn3cccc(C(F)(F)F)c3=O)cc2)cc1 12739048 WGKBRLSMNJSWPV-UHFFFAOYSA-N 432.398 4.697 0 40 IJAB O=C(Cc1ccc(Br)cc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 12798080 ZBPNDGNBMRHLMJ-UHFFFAOYSA-N 446.732 4.886 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1 12869514 WGLXGAOYIRKZGY-INIZCTEOSA-N 449.878 4.902 0 40 IJAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)NCCOc3ccccc3)c2c1 13004704 MPMBRSWGQQEZRH-UHFFFAOYSA-N 440.499 4.562 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2c(C)noc2C)cc1 13074508 CYDZWGFPMDVMHP-SDNWHVSQSA-N 429.476 4.909 0 40 IJAB CC1(C)Oc2ccc(C(=O)NCc3ccccc3)cc2N(Cc2ccccc2Cl)C1=O 13566127 ZTVIKVJTBLQTSZ-UHFFFAOYSA-N 434.923 4.974 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1 14120384 XSGAPSSEUPKBMY-ZDUSSCGKSA-N 441.607 4.641 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)N[C@@H]1CCOc2ccccc21 14138311 UYCRFCKFAHPENX-FGZHOGPDSA-N 434.923 4.841 0 40 IJAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@H]1CC=CC[C@H]1C(=O)N1CCCC1 14161208 JUQWHAAUWYYIPU-UONOGXRCSA-N 445.279 4.611 0 40 IJAB Cc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)CC1=O 15922049 XPHZMYCIPASVBP-FQEVSTJZSA-N 432.568 4.511 0 40 IJAB CC(C)(C)C(=O)N[C@H](C[C@@H]1CCCCN1Cc1ccc2c(c1)OCCO2)c1ccccn1 19081730 WKRLUOBMVGYSDK-RBBKRZOGSA-N 437.584 4.501 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3ccc(C)cc3)cc2)CCCN(C(=O)c2ccncc2)C1 19528693 WCCSKIHUIMLNAZ-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)cc1 19694214 PIBUBXUHTLTPGZ-NRFANRHFSA-N 448.542 4.515 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC([C@H]2CC=CCN(Cc3ccccc3)C2=O)CC1 19695738 WVUQGIQZBJQRDR-RUZDIDTESA-N 441.575 4.554 0 40 IJAB COc1c(C)cccc1C(=O)N1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2)c(C)n1 19755873 ZBFYOIOTVYVAGU-JOCHJYFZSA-N 444.535 4.722 0 40 IJAB CCc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1ccccc1 20633731 CGDDQIVXQJILMH-UHFFFAOYSA-N 425.414 4.933 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1cccc2ccccc12 20634810 GEJXANOZCRNCJN-OAQYLSRUSA-N 428.488 4.669 0 40 IJAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc2ccccc2c1 22083496 BLQFMPRFHLVVMN-BTYIYWSLSA-N 446.532 4.600 0 40 IJAB CCOc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2cccc3ccccc23)cc1OCC 23821170 YLHCXHBRSRVNBT-SFHVURJKSA-N 449.551 4.535 0 40 IJAB COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CSc1nnc(C(C)C)n1C1CC1 25063026 BPNITQNOSVRASL-UHFFFAOYSA-N 443.356 4.561 0 40 IJAB Cc1nc2cc(C(=O)OCC(=O)N[C@@H](C)CCc3ccccc3)ccc2n1-c1ccccc1 25394512 KENHBIVXYHVYSC-IBGZPJMESA-N 441.531 4.628 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1 28199161 UZXTUJYXVZRKCZ-UHFFFAOYSA-N 434.561 4.582 0 40 IJAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1 29072591 YFWIAJMQFDNAHP-MAUKXSAKSA-N 442.972 4.897 0 40 IJAB O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCc1ccc(CN2CCOCC2)cc1 29882504 DQDQENRPVWQMIW-VMPITWQZSA-N 438.877 4.521 0 40 IJAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCC(OCc2ccccc2)CC1 32902759 UCOBKSIJBZZHML-UHFFFAOYSA-N 426.463 4.760 0 40 IJAB Cc1nc(C)c(-c2nnc(SCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)o2)s1 32905942 YFVQLXXPCJUFEM-LBPRGKRZSA-N 428.583 4.658 0 40 IJAB CCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1 33785408 URXKWPOINLUNCQ-UHFFFAOYSA-N 437.348 4.796 0 40 IJAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 34767262 FMGHAGCLQFDJDH-UHFFFAOYSA-N 428.533 4.672 0 40 IJAB Cc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc(C)cc2C)cc1 35372622 IUKILHJDUPNNTH-UHFFFAOYSA-N 434.609 4.607 0 40 IJAB CC[C@H](NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1)c1ccccc1 38756251 YJLAPGWPDMIBSU-DEOSSOPVSA-N 436.577 4.842 0 40 IJAB O=C1Nc2ccccc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccccc3OC(F)F)=NN12 40487526 IVTPVLVQXKGBMG-YADARESESA-N 433.414 4.637 0 40 IJAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(C3CC3)C3CCN(CC)CC3)cc2)cc1 48309483 GXUIWPUHCHYZNS-UHFFFAOYSA-N 444.597 4.515 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(-c3noc(-c4cccc(F)c4)n3)nc2C)cc1Cl 49420735 GKUPAIORSKUNPJ-UHFFFAOYSA-N 425.851 4.648 0 40 IJAB Clc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2ccco2)C[C@@H]2CCCO2)cc1 57614099 FHDHMDZGMAKHRU-VXKWHMMOSA-N 441.963 4.805 0 40 IJAB COc1cccc(SCC(=O)Nc2nc(-c3ccc([C@H](C)NC(C)=O)cc3)cs2)c1 59274938 CDEUEGQREGZWMO-AWEZNQCLSA-N 441.578 4.747 0 40 IJAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1ccc(Br)cc1 60382795 DOPZULNMZVDIGK-ZDUSSCGKSA-N 439.309 4.670 0 40 IJAB CCCc1cc(C(=O)N2CCCC[C@@H]2Cc2c(C(=O)N(C)C)sc3ccccc23)no1 72370575 YGCJYJJZMRJIKU-MRXNPFEDSA-N 439.581 4.781 0 40 IJAB CCOC(=O)[C@@]1(Cc2cc(-c3ccc(F)cc3)no2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 72394113 UEOHJJUSOJAOOW-KBMIEXCESA-N 440.515 4.551 0 40 IJAB O=C(CSCc1ccccc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77099574 DOJUQUQSHFPECE-UHFFFAOYSA-N 433.455 4.615 0 40 IJAB O=S(=O)(Nc1ccc(-c2nc(C3CC3)no2)cc1Cl)c1ccc(F)c2ncccc12 96005697 JNVYZAGWTNQBOV-UHFFFAOYSA-N 444.875 4.756 0 40 IJAB CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1 96154669 FDCDYTSSYQKXEF-UHFFFAOYSA-N 438.528 4.781 0 40 IJAB CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccc2OC)C12CCCC2 96344600 DPTHWLYKCJIVGL-DEOSSOPVSA-N 434.580 4.706 0 40 IJAB COc1cc(CNC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)ccc1OCC(=O)NC(C)(C)C 100385098 HDAVVFIZHJVTTD-OMYUMLICSA-N 428.617 4.827 0 40 IJAB O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Cl)cc1Cl 102083503 MIUNNSDNXBZMPS-WFYOXXEVSA-N 447.362 4.545 0 40 IJAB O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC1 102674426 AYFACTFMGWILBI-OKILXGFUSA-N 431.323 4.543 0 40 IJAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@H](c4cc(OC)ccc4OC)C3=C(O)C2)cc1 102753068 OPKCENXLSILZCK-JLCFBVMHSA-N 448.479 4.724 0 40 IJAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223489639 ATWMCFPLVZLJGC-DNQXCXABSA-N 425.561 4.748 0 40 IJAB O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224066843 QPZMZDWMJKSCGH-VLXJIEOASA-N 439.364 4.713 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 224142608 DBSZMRINXGBVCJ-NRFANRHFSA-N 428.960 4.585 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224551786 DQFSJPDHAUXZSU-JOCHJYFZSA-N 430.589 4.639 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 224637612 WWSZGVKFWPATBQ-INIZCTEOSA-N 436.980 4.654 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 224690403 XVTARTGJLTYGFZ-HSZRJFAPSA-N 445.003 4.915 0 40 IJAB CSc1cccc(N(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)S(C)(=O)=O)c1 224804855 LQELNXUQJOOBCQ-UHFFFAOYSA-N 444.622 4.605 0 40 IJAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1C 225041333 HWRWVKRVRHNTOV-ZEQRLZLVSA-N 433.625 4.995 0 40 IJAB Cc1ccsc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225604971 SMYSYNFXCUMYIQ-WOJBJXKFSA-N 440.569 4.592 0 40 IJAB COc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cc1Cl 225918962 BQWIMDYPHWOJQA-UHFFFAOYSA-N 440.721 4.802 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5cc(F)ccc5[nH]4)C3)o2)c1 257308670 TXQWZBMDQZERJD-QGZVFWFLSA-N 433.483 4.914 0 40 IJAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccc(C)cc1)[C@@H](C)c1ccccc1 257311940 ULRZVTDEWNTHBR-IBGZPJMESA-N 433.504 4.871 0 40 IJAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl 408643343 AJYKLIFMKFZWMF-UHFFFAOYSA-N 437.323 4.847 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3)cc2)cc1 408678265 DUJNELPDXHMOES-IBGZPJMESA-N 438.549 4.819 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Cl)cc1)c1ccccc1 409250968 ZBCJZUTYRLDNTA-KRWDZBQOSA-N 442.968 4.951 0 40 IJAB O=C(c1ccc(F)cc1)[C@@H]1CCCN(C(=O)Nc2cccc(OCc3cccnc3)c2)C1 523419175 WLANREDVJQNLQT-HXUWFJFHSA-N 433.483 4.927 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C)Cc3csc4ccccc34)n(C)n2)c1 575622454 YURVSJNSMTXUDT-OAHLLOKOSA-N 435.549 4.680 0 40 IJAB C[C@H](c1ccccc1)N1C[C@]2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O 585104838 USVJYXWSPOVLSY-JPYJTQIMSA-N 432.486 4.518 0 40 IJAB O=C(C1CCCCCC1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570546 IUASBOFSYFNLKU-UHFFFAOYSA-N 427.585 4.914 0 40 IJAB Cc1cc(C(=O)N[C@H](CO)[C@@H]2CCOC2)ccc1N[C@H](C)c1cc(Cl)ccc1Cl 1546304641 LGEQMFREIYTVEY-IUSZMWJPSA-N 437.367 4.602 0 40 IJAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2)cc1OC 843557 ODDXTSDEFAPTLN-LOSJGSFVSA-N 438.487 4.508 0 40 IJAB Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c(C)c1 885101 UOFVNGSAQILSMX-UHFFFAOYSA-N 436.625 4.522 0 40 IJAB O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccc2c(c1)OCO2 1332748 KDPGOQGUMWIVSA-UHFFFAOYSA-N 439.562 4.907 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1 1360155 XHOFCFJVSUIXTD-IBGZPJMESA-N 435.524 4.897 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c1 1372249 KUUHMHYDQHCOEY-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)c12 2094297 GXAKHDYSYMYRGR-INIZCTEOSA-N 449.569 4.606 0 40 IJAB biogenic Cc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(C)o5)c(=O)n42)c2ccccc2CC3)cc1 2229513 QRXADQPIUSONIR-GJFKPFFXSA-N 438.552 4.529 0 40 IJAB COc1cc(C(=O)Nc2nn(CC(C)C)c3nc4cc(C)ccc4cc23)cc(OC)c1OC 2425025 YQKWHXFTNTWACK-UHFFFAOYSA-N 448.523 4.827 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)N2C(=O)[C@H](C)SC2=N1 2463370 DNZCJNGTXAWUIC-IFXJQAMLSA-N 426.925 4.732 0 40 IJAB COC(=O)c1ccc(N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 3178985 XDRLTCFMKXHHPZ-MRXNPFEDSA-N 436.122 4.665 0 40 IJAB Cc1cc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)ccc1Cl 3457374 HPPMLASCHOSAMW-UHFFFAOYSA-N 445.730 5.000 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 8596198 IQENOADCWMLHLV-KRWDZBQOSA-N 442.556 4.620 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 8644619 YAPJCYNXOOKWBQ-UHFFFAOYSA-N 436.368 4.567 0 40 IJAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(-c2ccc(F)cc2)s1 9223350 PHCYXOKWPLTZQN-UHFFFAOYSA-N 440.540 4.898 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1C 9236935 FCSSPDVBPSPABL-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB C[C@@H](NC(=O)COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)c1ccccc1 9377316 ORLRNQBWIVNVBO-MRXNPFEDSA-N 433.435 4.981 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1 9462610 SKSIUCVLTRWEEZ-UHFFFAOYSA-N 444.535 4.945 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl 9569432 LKFZKPRWHFURRD-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB Cc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1NC(=O)c1ccco1 9632965 JJPHCECCVFXZGK-UHFFFAOYSA-N 442.265 4.643 0 40 IJAB CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 9666229 TXSLOZLMKSHKQN-UHFFFAOYSA-N 443.617 4.684 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc12 9671661 DDTBTJPYLVVOBT-IBGZPJMESA-N 438.528 4.694 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9884784 RKNYNAIMHUGUMJ-MRXNPFEDSA-N 426.519 4.582 0 40 IJAB CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc(C)cc(C)c2s1 10067181 QJNKCSPFKUZWEZ-UHFFFAOYSA-N 439.581 4.673 0 40 IJAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 10218519 SLMNLXCDPYKNBO-UHFFFAOYSA-N 433.533 4.731 0 40 IJAB COc1ccc2c(c1)N[C@]1(COC3(CCN(Cc4ccccc4F)CC3)C1)c1cccn1-2 12086175 FABKKBNFFPMMKZ-AREMUKBSSA-N 433.527 4.701 0 40 IJAB CCc1ccc(CN2CCC3(CC2)C[C@@]2(CO3)Nc3cc(OC)ccc3-n3cccc32)o1 12086194 GVPPWDLZOKQXQI-SANMLTNESA-N 433.552 4.717 0 40 IJAB O=C(CSC1=Nc2c(cnn2-c2ccccc2)C2=NCCCN12)c1ccc(Cl)cc1 12388861 NFHHZWGSOOAZNH-UHFFFAOYSA-N 435.940 4.595 0 40 IJAB CC[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(Br)cc1 12629823 AQGSLOSITGQXMT-MRXNPFEDSA-N 431.359 4.754 0 40 IJAB CC(C)CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 12637861 DTDSBNJQKFHNJN-HXUWFJFHSA-N 449.020 4.870 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccc(C)cc1 12868624 GTHYUJWZZBQSOY-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2cccs2)c1C 12868855 RNYIOUSBVGNIEH-SFHVURJKSA-N 428.583 4.519 0 40 IJAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2Cl)c1 13776615 CPYZEIKAXZMMRX-WNOPAQSVSA-N 429.944 4.866 0 40 IJAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Oc1ccccc1 14115423 UIGPBPFMZPTPCI-UHFFFAOYSA-N 430.485 4.780 0 40 IJAB CCc1ccccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 14123419 OBLJSWVVWGARSU-ZDUSSCGKSA-N 441.881 4.819 0 40 IJAB COc1cc(-c2nn(CN(Cc3ccc(F)cc3)C3CC3)c(=S)o2)cc(OC)c1OC 14234463 OROLHSMDLJFEFN-UHFFFAOYSA-N 445.516 4.660 0 40 IJAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(Cl)cc3)[C@@H](c3cccs3)C2=O)c1 15412692 HXGRJANTLJPJBJ-NRFANRHFSA-N 442.924 4.540 0 40 IJAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCCC(C)C)c1 16749811 SAESRMPMZBAEGZ-QHCPKHFHSA-N 435.520 4.800 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N[C@H](C)c1ccc(F)cc1 17916655 MYJJETJXVCWLAC-GFCCVEGCSA-N 433.405 4.707 0 40 IJAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 18238667 SBHNEABQYDOKRC-QZTJIDSGSA-N 426.900 4.636 0 40 IJAB COc1ccccc1-c1nn(CN(C)Cc2ccc(Br)s2)c(=S)o1 18898642 JMDIAEHBQSKVLC-UHFFFAOYSA-N 426.361 4.795 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C2CCOCC2)C1 19448921 UGEUBSDEUXTAGA-VWLOTQADSA-N 426.626 4.743 0 40 IJAB COc1ccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)c(OC)c1 19450334 CWRSIMROQQPGSF-UHFFFAOYSA-N 447.583 4.756 0 40 IJAB CCc1ccccc1Nc1nc([C@H]2CCCN(C(=O)c3c[nH]nc3C)C2)c2sccn12 19523094 ZAQJZUKLKLQSQI-KRWDZBQOSA-N 434.569 4.753 0 40 IJAB COc1cccc(Cc2ccc(C3CCN(C(=O)c4[nH]nc5c4CCCCC5)CC3)nc2)c1 19690540 SFIQRVCHNXEMMB-UHFFFAOYSA-N 444.579 4.693 0 40 IJAB Cc1nc([C@@H]2CCCN2Cc2cnc(C(C)C)nc2)ccc1C(=O)NCc1ccc(F)cc1 19711143 COWRMVBGEGZUEX-DEOSSOPVSA-N 447.558 4.710 0 40 IJAB Fc1ccc2c(c1)Sc1ccc(Cl)cc1C[C@@H]2N1CCN(CCC2OCCO2)CC1 19801732 REVHAZQWZXMKQE-FQEVSTJZSA-N 448.991 4.608 0 40 IJAB CCCOc1ccc(-c2c3c(nc4nc(N5CCCCC5)nc(N)c24)CCCC3=O)cc1 20673578 QLJDTGQPLLNNJE-UHFFFAOYSA-N 431.540 4.572 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2OCC)n2c1nc1ccccc12 20675937 YAANSEHZMNVKNA-GOTSBHOMSA-N 449.551 4.741 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22308989 KUSUZHPJHUTZQK-LJQANCHMSA-N 440.540 4.515 0 40 IJAB Cc1cc(C)nc(Sc2ccc(NC(=O)CCCNC(=O)NC3CCCCC3)cc2)n1 23012737 SJUNEKDITRQHRY-UHFFFAOYSA-N 441.601 4.595 0 40 IJAB CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 33705180 BZNSHDUOISETEK-UDWIEESQSA-N 437.473 4.855 0 40 IJAB COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)c1 33725260 RVWAQHWKSXDLLC-UHFFFAOYSA-N 439.324 4.527 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(F)c3)n2CC)cc1 35128362 AMQBUOSNIQNGEI-HNNXBMFYSA-N 428.533 4.870 0 40 IJAB CCOc1ccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1 35311949 YVLHKIWNOHKZBG-SEJPIABJSA-N 425.504 4.572 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)CC1 38857149 AXERMQSZKCNARK-HXUWFJFHSA-N 446.422 4.863 0 40 IJAB O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 39767717 WYVKMYNVPVIVON-UHFFFAOYSA-N 432.395 4.554 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3nc(-c4c[nH]c(C(N)=O)c4)cs3)c3ccccc3n2)o1 40042943 ZFBPMSWUGHZSKK-UHFFFAOYSA-N 443.488 4.606 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c(OC)c1 40104372 DJDMUGMFAZZHAY-LJQANCHMSA-N 443.931 4.853 0 40 IJAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)/C=C/c3cc(Br)ccc3F)c2)n1 40122440 KHTFVENYEMAQND-RMKNXTFCSA-N 442.288 4.553 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)C1CCN(Cc3ccccc3Cl)CC1)CC(C)(C)O2 44855523 NGBROKHPYQTDCL-QFIPXVFZSA-N 442.987 4.979 0 40 IJAB COc1ccc([C@@H](C)NCC(=O)Nc2cc(C)c(Cl)cc2OC)cc1Br 57336042 VDDIEAVYJLEZJD-GFCCVEGCSA-N 441.753 4.717 0 40 IJAB CCOc1cccc(CNC(=O)c2ccc(Oc3nccnc3N3CCC(C)CC3)cc2)c1 67334497 ZWAQIRCBIBIDPA-UHFFFAOYSA-N 446.551 4.834 0 40 IJAB O=C(CSc1nnc(NC(=O)c2cc(-c3ccco3)on2)s1)c1ccc(Cl)cc1 70635144 VUFNOIWHKLHSAN-UHFFFAOYSA-N 446.897 4.667 0 40 IJAB COc1ccc2c(c1)N[C@]1(COC3(CCN(Cc4ccc(C)s4)CC3)C1)c1cccn1-2 72327212 AFLMLYHICJSJNX-RUZDIDTESA-N 435.593 4.932 0 40 IJAB Cc1nc(COc2ccc(/C=C/C(=O)N3C[C@H](O)C[C@@H]3C3CCCCC3)cc2)cs1 89712486 BRMMAOJSBBUIRK-BPLPCBICSA-N 426.582 4.586 0 40 IJAB COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3cccs3)C2)c(OC)c1OC 97105013 KLVLUTXHXAFYRO-OAHLLOKOSA-N 428.535 4.827 0 40 IJAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)CCc3ccno3)CC2)n1 100739115 GNYDCQCHVWOBDM-PUZFROQSSA-N 433.556 4.673 0 40 IJAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CNc1ccc2nc(S[C@H]3C=CCCC3)sc2c1 104050880 DGCIPSVSCYOVKL-ZJHALOJTSA-N 437.590 4.674 0 40 IJAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 108858546 YXSWDKBKANUSDC-DZKDUJFISA-N 440.927 4.980 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 222591788 CIZHKSDJNTWPHD-NRFANRHFSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 223079412 ABUOELGZDAMBGZ-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(CC)cc1 223227011 KNKVWFRVOZQBGS-GOSISDBHSA-N 430.976 4.615 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc32)cc1 223375259 SBJJXPGLLAWSTI-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223396327 ZYVMYCPKCZXFHP-BJKOFHAPSA-N 426.545 4.751 0 40 IJAB CCC[C@H](C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(OC)cc1 223428054 PTZCZUMTHRWDBA-INIZCTEOSA-N 434.558 4.662 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 223884571 MTVUBCDNDJUWOG-BJKOFHAPSA-N 440.576 4.510 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c2)cc1 224004250 KVGUUNUSQQKNFC-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(CC)cc1 224024588 JAUGLJWORVUYDV-VWLOTQADSA-N 438.612 4.914 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 224777993 ZFFWXSHGAVSVEP-SFHVURJKSA-N 433.017 4.825 0 40 IJAB O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc(Cl)c(C(F)(F)F)c1 225763101 KKCOTHSVJAWWMS-UHFFFAOYSA-N 432.876 4.961 0 40 IJAB C[C@@H]1CCCCN1c1ccc(N)cc1NC(=O)c1ccc(I)cc1 226259027 MCZGAGWDXRPUDQ-CYBMUJFWSA-N 435.309 4.505 0 40 IJAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(N)cc1Br 227147958 YSYDOVKSRHEUOY-UHFFFAOYSA-N 428.124 4.590 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 245263536 APDHZTJOKCUNND-BBGACYKPSA-N 434.915 4.823 0 40 IJAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4cc5ccccc5s4)CC3)CO2)O1 257219929 DIWJCPAQCXMUGU-YZUZCNPQSA-N 443.609 4.621 0 40 IJAB COc1ccccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257229319 FXPZRESYMZTIMF-GOSISDBHSA-N 440.927 4.712 0 40 IJAB CCOc1cc(C(=O)Nc2cc(F)ccc2C)cc(I)c1OCC 408622469 QNRSNXMGOJGZQA-UHFFFAOYSA-N 443.256 4.788 0 40 IJAB NC(=O)/C=C\c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 409416143 RACFLXMJTJCNTN-UTCJRWHESA-N 445.538 4.943 0 40 IJAB Cc1c(NC(=O)c2csc(-c3ccc(C(C)C)cc3)n2)cccc1N1C(=O)N[C@@H](C)C1=O 572158043 XERHMCMKRXTXNU-HNNXBMFYSA-N 448.548 4.939 0 40 IJAB COc1ccccc1-n1c(=S)sc2c(=O)n(-c3c(C)cccc3C)c(S)nc21 1889281287 DWBDWNYXNORIHY-UHFFFAOYSA-N 427.576 4.882 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 916698 LDACUTKYQAUASE-HDICACEKSA-N 438.597 4.912 0 40 IJAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1O 1011358 NTNDHJZKOZEVHH-APSNUPSMSA-N 438.274 4.539 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(N)cc2)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 1223005 KHQHTJDQHHKBON-UHFFFAOYSA-N 437.521 4.547 0 40 IJAB COc1cccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3oc2=O)c1OC 1330020 GKRNQZUPLKZHNH-UHFFFAOYSA-N 429.472 4.653 0 40 IJAB Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3 1377152 VDDRXVPLKFYAJR-INIZCTEOSA-N 438.597 4.706 0 40 IJAB COc1ccccc1/C=C/[C@]1(C(=O)NC2CCCCC2)CC(=O)N1c1ccc(C)c(C)c1 1378780 ZPBMMQOLZTVEQB-QLWPUQSHSA-N 432.564 4.950 0 40 IJAB CC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O 1635952 JXCUGZQWESOSDR-PXLXIMEGSA-N 440.890 4.655 0 40 IJAB CCOCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 1770146 NCSAJVMVDWKTFE-UHFFFAOYSA-N 440.492 4.841 0 40 IJAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2095906 BSNCZPVZRHAGLL-IBGZPJMESA-N 437.492 4.719 0 40 IJAB biogenic CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2193506 SWMLUQMAQMLVTQ-GOSISDBHSA-N 443.883 4.674 0 40 IJAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1Cl 2369121 XGLUTMZRSWGMAA-UHFFFAOYSA-N 448.935 4.701 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2431724 XERPSOLIGHQRGR-QHCPKHFHSA-N 447.437 4.868 0 40 IJAB O=C(Nc1ccc(I)cc1)c1ncc(Cl)c(Cl)c1Cl 2630252 XQKCFAVBHRHBKO-UHFFFAOYSA-N 427.456 4.899 0 40 IJAB COc1ccc(NC(=O)[C@H](NC(=O)Cc2c[nH]c3ccccc23)c2ccc(C)cc2)cc1 3615126 TZBNPESRASUVKE-RUZDIDTESA-N 427.504 4.524 0 40 IJAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 8603904 LOJWJPLWKGTDJB-UHFFFAOYSA-N 439.483 4.723 0 40 IJAB O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)C1 8736205 XRXOWWTYZZIILE-FXAWDEMLSA-N 434.565 4.904 0 40 IJAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)c1cccnc1Cl 8882849 MVCHGGXLHXOQBQ-UHFFFAOYSA-N 438.661 4.777 0 40 IJAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1oc2ccccc2c1COc1ccccc1 9168846 BUCCCMXTAYVUFD-UHFFFAOYSA-N 432.451 4.862 0 40 IJAB COc1ccc(Nc2nc(Nc3ccc(OC)c(Cl)c3)c3cnn(C)c3n2)c(OC)c1 9212232 XPASQNRGPJXSGN-UHFFFAOYSA-N 440.891 4.530 0 40 IJAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccccc1Cl 9347812 NMFBJHPPCLHMDB-IBGZPJMESA-N 428.883 4.866 0 40 IJAB COc1ccc(-c2cc(-c3nnc(SCc4c(Cl)cccc4Cl)n3N)[nH]n2)cc1 9540921 PZVXHPIKECOINI-UHFFFAOYSA-N 447.351 4.657 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)N1c2ccccc2SC[C@H]1c1ccccc1 9646386 JONOMDBIGKVYAA-NRFANRHFSA-N 429.501 4.996 0 40 IJAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nnc(-c2cccc(Br)c2)o1 9865432 NPJZDXDHBZSAGP-NSHDSACASA-N 436.693 4.867 0 40 IJAB CCc1ccccc1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1 9952745 APZDMMAPZOPQAP-UHFFFAOYSA-N 438.531 4.529 0 40 IJAB CSc1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCCO4)nc12 10822773 HVFHCNDXXRSZPL-OAHLLOKOSA-N 442.562 4.615 0 40 IJAB CCOC(=O)/C=C/c1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1 10950670 MZNIPHHADXCKCA-NTEUORMPSA-N 433.533 4.814 0 40 IJAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccc(OC)cc2)cc1 11758396 FWEZJQVSQPTEKP-UHFFFAOYSA-N 446.459 4.720 0 40 IJAB COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC 11852683 QQPYSSRVXYDNEL-JOCHJYFZSA-N 436.533 4.552 0 40 IJAB COc1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1OC 12140997 DXWXSWWVJSDHBK-UHFFFAOYSA-N 433.961 4.565 0 40 IJAB CN(C)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 12521886 IAGMCVVBTOBPMU-UHFFFAOYSA-N 435.518 4.578 0 40 IJAB C[C@H]1CCCC[C@H]1NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1 12753179 AUFLJGZZEOHGNH-GXTWGEPZSA-N 433.624 4.641 0 40 IJAB Cc1ccc(OCc2nc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)s2)cc1 12987682 MLODRXCBNGTPRZ-UHFFFAOYSA-N 435.593 4.733 0 40 IJAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(CSc2ccc(Cl)cc2)cc1 13117498 NMVZXJQFXXTTRO-UHFFFAOYSA-N 443.956 4.532 0 40 IJAB COc1ccccc1CCC(=O)NCc1ccc(-c2nc(C)ncc2-c2ccccn2)cc1 13228146 BWDYFNNYNXQAAO-UHFFFAOYSA-N 438.531 4.772 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@H]4C)n12)CC[C@@H](C)C3 13499809 AAMVMQWWPYQZOT-ZIAGYGMSSA-N 443.642 4.519 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)c1 16637128 REJPYXBMFOFQQC-UHFFFAOYSA-N 440.352 4.867 0 40 IJAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1cccc(OCCC(C)C)c1)N(CCCO)C3=O 16752885 JMPKXGGAOWKXES-QHCPKHFHSA-N 449.547 4.762 0 40 IJAB Cc1[nH]c(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)nc1Cc1ccccc1 16833511 SRDFOYHKNCHOFN-INIZCTEOSA-N 434.565 4.553 0 40 IJAB COc1c(C)cccc1CN1CCC([C@@H](NC(=O)Cc2ccccc2)c2ccccn2)CC1 19235930 BVHWCMSGSVCZOP-HHHXNRCGSA-N 443.591 4.711 0 40 IJAB O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccccc3Cl)CC[C@@H]21 19349231 CYIASSLNKNJVPC-FUDKSRODSA-N 437.996 4.927 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4sc(C)nc4C)CC3)noc2n1 19522066 UHRROSQTEMYJBK-UHFFFAOYSA-N 438.475 4.897 0 40 IJAB CC(=O)Nc1ccc(Oc2cc(C)nc([C@H]3CCCN(C(=O)c4ccccn4)C3)c2)cc1 19570286 RACTWUFHRGOPBP-IBGZPJMESA-N 430.508 4.556 0 40 IJAB Cc1cc(C(=O)NCc2ccc(-c3nc(N(C)C)ncc3-c3onc(C)c3C)cc2)cs1 19572023 BFPLZXIYGPTREM-UHFFFAOYSA-N 447.564 4.781 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCCCCCC3)c2)CC1 20062733 YXOHZJNLUHYWBL-UHFFFAOYSA-N 427.010 4.603 0 40 IJAB CCOc1cc(CNc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22112139 RRXCHJMUFUGGOI-UHFFFAOYSA-N 442.734 4.760 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 22428160 LIEXPFBIYJQFON-NRFANRHFSA-N 436.577 4.685 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22766049 RGDGCQWVRIIVPO-OAQYLSRUSA-N 426.969 4.940 0 40 IJAB COC(=O)c1ccc(CSc2nnc(C(C)C)c3cnn(-c4ccc(F)cc4)c23)o1 23137716 XKACMELHUBQYTD-UHFFFAOYSA-N 426.473 4.750 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccccc4C(=O)O)c3)no2)cc1 32610328 LYSOOAOUQPFHSK-UHFFFAOYSA-N 429.432 4.753 0 40 IJAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(C(C)C)cc3)n2)cc1 32623391 BNBLXTXUAXZKIO-UHFFFAOYSA-N 444.940 4.755 0 40 IJAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N[C@H](C)c2ccccc2Cl)o1 32945468 YWFSSWKMZRUIDT-OLZOCXBDSA-N 435.908 4.972 0 40 IJAB Cc1ccccc1S(=O)(=O)c1c(C(=O)N2CCCCC2)cnc2ccc(Cl)cc12 33249437 UNOSHTCIJNZFTE-UHFFFAOYSA-N 428.941 4.656 0 40 IJAB O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCC[C@@H](c2nnc3ccccn23)C1 40011936 BDFXREAZFXKTPD-OFNKIYASSA-N 428.561 4.969 0 40 IJAB CCCOc1c(Cl)cc(C(=O)NCc2ccc(C(=O)N[C@@H](C)CC)cc2)cc1OCC 40121965 CAWHKHGPAGFXAG-INIZCTEOSA-N 446.975 4.986 0 40 IJAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2ccsc2c1=O 57488822 ZTZMYMHFHLJITN-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB COc1ccc(CN2C(=O)/C(=C/C=C/c3ccccc3OC)c3ccccc3C2=O)cc1 58159605 GNHQGHTUNIROHL-MIGDDTRMSA-N 425.484 4.983 0 40 IJAB O=C(NCCNC(=O)c1ccccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 58775267 CEZYQVRPZSWAFV-UHFFFAOYSA-N 438.755 4.537 0 40 IJAB CC(C)[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2ccccc2[nH]1 68785716 MVIOBCPMVAMRBZ-DYESRHJHSA-N 438.959 4.582 0 40 IJAB COc1ccc(CCC(=O)N2CCN([C@H](C)c3ccc4cc(OC)ccc4c3)CC2)cc1 72304873 CLSKDMGMMMSZGR-HXUWFJFHSA-N 432.564 4.695 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@H]3CCCN3C(=O)CCOc3ccccc3C)n2)n1 72375613 BLTQNYONELDCSD-OAQYLSRUSA-N 431.540 4.673 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@@H]2c2cccc(Nc3nncs3)n2)ccc1F 72375811 JWUAKYVHGYFXQU-LJQANCHMSA-N 425.533 4.811 0 40 IJAB Cc1csc(Nc2cccc([C@H]3CCCN3C(=O)c3ccc4c(c3)CCCN4C)n2)n1 72375906 SBGNZMLUDSISOH-OAQYLSRUSA-N 433.581 4.950 0 40 IJAB O=C(c1cc(-c2ccccc2)on1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1 217373434 QTSMQPMEDQBBLR-UHFFFAOYSA-N 449.526 4.629 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 222400085 BNUZZFWNPPPXOP-HSZRJFAPSA-N 426.626 4.950 0 40 IJAB CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 222796940 AKOSYPIBPGGMEU-RBUKOAKNSA-N 427.371 4.627 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1C1CCCCC1 223222219 MYURDWLKHCOWMZ-RPWUZVMVSA-N 439.673 4.929 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 223308375 AUNMBBPFHVWKCQ-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(SCC(=O)Nc2c(F)cccc2F)cc1 223395504 LGKPNARKGYMHSC-UHFFFAOYSA-N 448.516 4.521 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 223395802 DGLITPDPROAMSG-NRFANRHFSA-N 430.976 4.613 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 223894351 ZHPSHFHPROFNSK-KRWDZBQOSA-N 446.563 4.674 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(C)c1 223967453 WMRBHNZGDAJTPE-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB O=C(NCCCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 223968608 KWVLZXICOCTWCM-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224879147 RMYJRVIJBUJIKW-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 225054872 HIRCGCPUAXXTDE-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB O=C(c1ccccc1Br)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225242398 UMDSTOLECQCLMB-GZTJUZNOSA-N 446.301 4.826 0 40 IJAB CN(c1ccc(CC(=O)Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 225987170 LHPQDYWJZHVMIM-UHFFFAOYSA-N 449.359 5.000 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)Cc2ccc(C)cc2)CC1 257284349 PCHRBMRZECLFAT-UHFFFAOYSA-N 440.587 4.802 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1 260707925 CLWJJFRNUDZXRE-OALUTQOASA-N 438.645 4.751 0 40 IJAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)c1 408637477 KYBVRZBACMKHAG-UHFFFAOYSA-N 437.308 4.733 0 40 IJAB CCC[C@H](C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409259766 DZPPKBYQGKVBHE-HNNXBMFYSA-N 443.396 4.802 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccccc3C)[C@](O)(C(F)(F)F)[C@H]2C1 409357980 LHEHOLSGGIVJAA-VWKPWSFCSA-N 426.479 4.675 0 40 IJAB Cc1ccccc1[C@H](c1noc(C(F)(F)c2ccccc2OCC(=O)N(C)C)n1)C(C)C 573763548 PCZWRHAAVJMAFQ-OAQYLSRUSA-N 443.494 4.773 0 40 IJAB CCc1nnsc1C(=O)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643578612 ZZULMNQAGILKHK-UHFFFAOYSA-N 438.553 4.883 0 40 IJAB CC(C)c1ccc2c(c1)NC(=O)C[C@@H]1CCN(C(=O)c3c(F)cccc3F)C[C@@H]1CCO2 1534646750 STVJQNCQIGBUKB-ROUUACIJSA-N 442.506 4.978 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 829929 IYBWJJIWAJVTBD-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)c1 884131 KEYJRPUGJSYOTD-ROUUACIJSA-N 432.402 4.510 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)cc12 926967 ZITCHGCRAGKPRJ-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB CCOC(=O)c1ccc(Nc2c(C(=O)OCC)cnc3ccc(C(=O)OCC)cc23)cc1 952880 BNYQJZURLVISKY-UHFFFAOYSA-N 436.464 4.509 0 40 IJAB COC(=O)c1ccccc1NC(=O)CSc1nc(C2CC2)nc2sc(C)c(C)c12 1377377 CWGWSAUUCVRWPN-UHFFFAOYSA-N 427.551 4.703 0 40 IJAB CCOc1ccccc1CC1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 2328814 XEGKVIXYEPNJHG-UHFFFAOYSA-N 430.529 4.609 0 40 IJAB Cc1cc(C)c2oc(C(=O)Nc3nnc(SCc4ccccc4F)s3)cc(=O)c2c1 2331806 LGFPOARNMZRNAC-UHFFFAOYSA-N 441.509 4.945 0 40 IJAB CN(C)C(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 2345578 XEVKJANRIFRUJP-RGEXLXHISA-N 439.309 4.568 0 40 IJAB O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccccc1 2722275 SROIVCSRGLNILK-UHFFFAOYSA-N 438.936 4.755 0 40 IJAB C[C@@H](NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1 3234574 ZQNCWRZFONRYBD-QGZVFWFLSA-N 431.517 4.635 0 40 IJAB Cc1ccc(-n2c(N)c(C(=O)NCCc3ccccc3F)c3nc4ccccc4nc32)cc1 3313579 QCENESGJSXQHMY-UHFFFAOYSA-N 439.494 4.576 0 40 IJAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)c(C)n1C 3366843 WQLNTWCQTODUMF-QGZVFWFLSA-N 431.561 4.936 0 40 IJAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCCn2nc(C)cc2C)cc1 8156204 ACQXUNZFCSTCNQ-UHFFFAOYSA-N 427.552 4.540 0 40 IJAB O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Nc1ccccc1 8720247 TUAOORRAGCMHQH-UHFFFAOYSA-N 434.439 4.687 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 8985028 PEUHTJBWHYZMKU-QHHAFSJGSA-N 429.712 4.871 0 40 IJAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1 9062810 BHPBREDVFKXMHL-UHFFFAOYSA-N 441.575 4.510 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc21 9169670 XPYWDJNJXRFCOZ-UHFFFAOYSA-N 448.560 4.565 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 9262260 SGYHKZXNKFXPTE-FHXOWUIVSA-N 431.897 4.517 0 40 IJAB O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCCCC2)Nc1ccc(Cl)cc1 9407918 HKIHVELOMGFUNU-UHFFFAOYSA-N 427.907 4.800 0 40 IJAB Cc1cc(-c2csc(NC(=O)[C@@H]3COc4ccccc4O3)n2)c(C)n1Cc1ccco1 9415014 ZXVXUTBUMXJCDD-NRFANRHFSA-N 435.505 4.648 0 40 IJAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1OC 9434098 VCNWGQTYFQWIEA-OAQYLSRUSA-N 446.503 4.713 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1 9781285 YPGDQDBLEGWIGR-UHFFFAOYSA-N 428.488 4.802 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325320 LMSFDDPTVOIFBR-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(C)c3ccccc3)CC2=O)c1 12062029 QFXDNKNWDTZWQW-FQEVSTJZSA-N 438.531 4.528 0 40 IJAB Cc1ccc(C2=NO[C@@H](CC3(C(=O)NCCc4ccc(Cl)cc4)CCOCC3)C2)cc1 12157590 CWVUCCJRBGKVEU-JOCHJYFZSA-N 440.971 4.687 0 40 IJAB Cc1ccc(-c2nc(CC(=O)Nc3cc(Cl)ccc3N3CCOCC3)cs2)cc1 12554579 WWWWQOISNMGGSG-UHFFFAOYSA-N 427.957 4.790 0 40 IJAB Cc1cc(C)c2c(NC(=O)c3ccc(C(C)C)cc3)c(C(=O)N3CCOCC3)sc2n1 12554999 KVQPQVCSYNBVPH-UHFFFAOYSA-N 437.565 4.761 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1 12771821 WLLCULFKYQBCSM-UHFFFAOYSA-N 443.551 4.553 0 40 IJAB CCCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1nnc(-c2ccco2)o1 12795244 AIYUBRCSJSXXSX-UHFFFAOYSA-N 432.480 4.973 0 40 IJAB O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 12887493 UTQIYVAXUZKGSW-HIFRSBDPSA-N 429.303 4.675 0 40 IJAB biogenic Cn1c(-c2ccc(Cl)cc2)nn(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1=S 13073153 KGEKQFRVVRYTQC-GOSISDBHSA-N 442.972 4.837 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)c1nc(CN2CCCC2)nc2sc(C)c(C)c12 13117598 PKABIAQCRAPHGW-UHFFFAOYSA-N 437.613 4.596 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c(Cl)c1 13803884 FKNUIXXXSJRIDG-UHFFFAOYSA-N 437.956 4.876 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(F)cc3)n2CC)cc1 13871520 NBDFPKWPKOJELF-HNNXBMFYSA-N 428.533 4.870 0 40 IJAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 14292040 BKHYSOVMTBMSKD-MRXNPFEDSA-N 444.503 4.517 0 40 IJAB O=C(Cc1coc2cc3c(cc12)CCC3)Nc1cc2c(cc1Br)OCCO2 16008776 SMPUTZLXBTUBMO-UHFFFAOYSA-N 428.282 4.636 0 40 IJAB C=C/C(=C\C=C(/C)F)NC(=O)NCc1cccc(CNC(=O)Nc2ccc(F)cc2)c1 16136505 FWGAATQRIOVAKO-YVUGBWANSA-N 426.467 4.890 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 16837480 JUMDYCBMIUBAEY-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4ccccc4F)C3)cc2N1 19082349 NJACFMAUYXMWJH-JEBQAFNWSA-N 438.469 4.986 0 40 IJAB CCOc1cc(CN2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)ccc1OC 19532013 BQVAIRUQIMGERU-QGZVFWFLSA-N 434.462 4.801 0 40 IJAB COc1cccc(CNC(=O)c2cc([C@@H]3CCCN(Cc4cccc(Cl)c4)C3)no2)c1 19565598 CGICFAZWQOABLS-LJQANCHMSA-N 439.943 4.646 0 40 IJAB CN(C)C(=O)c1cc([C@H]2CCN(C(=O)c3cc4c(s3)CCCCC4)C2)nc2ccccc12 19756903 PCQPSZQWZDYBOQ-SFHVURJKSA-N 447.604 4.897 0 40 IJAB COCCCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1ccccc1 19884040 PFFZZBKMIUJENM-GHVJWSGMSA-N 442.562 4.597 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 20450601 YPONZELBDNJSTB-SFHVURJKSA-N 438.549 4.686 0 40 IJAB Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)NCc3ccc(F)cc3)c2)C(=O)N1 20854865 MRPZGOPTDNMBIR-ATIYNZHBSA-N 445.494 4.834 0 40 IJAB Cc1cc(C)c2[nH]c(CSc3nc4sc5c(c4c(=O)n3C)CCCC5)cc(=O)c2c1 21098813 XZXLSAGDOBTVLS-UHFFFAOYSA-N 437.590 4.624 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccccc3n2)c1 21156755 IIJHDUWFDNBRBT-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB COc1ccc(NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1 21976544 YZJSZLNVVYNEGR-UHFFFAOYSA-N 444.512 4.810 0 40 IJAB CC(C)Oc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1 22399204 GRIKRWRPTDJIGS-UHFFFAOYSA-N 448.541 4.508 0 40 IJAB Cc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1 23157205 AVSWXBCZFMFQQP-JOCHJYFZSA-N 447.608 4.840 0 40 IJAB O=C(Nc1cccc(CNCCc2nnc3ccccn23)c1)c1ccc(Cl)cc1Cl 23955950 BOKIMMWEOQUGJF-UHFFFAOYSA-N 440.334 4.621 0 40 IJAB Cc1cc(N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(Cl)ccc34)CC2)nc2ccccc12 31809465 XYFAUCPBIRTXPA-HSZRJFAPSA-N 434.927 4.626 0 40 IJAB CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 31987132 UDLZFXAHHISXBG-UHFFFAOYSA-N 428.467 4.592 0 40 IJAB CN(Cc1cccc(Cl)c1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1 32960987 IAVZPHLGOXDIHW-UHFFFAOYSA-N 437.392 4.980 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 38756314 VKAMILJQNMUVDX-GOSISDBHSA-N 438.549 4.686 0 40 IJAB Cc1ccc(C)c(CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)c1 67260096 PDQVLQHJIAUMQS-UHFFFAOYSA-N 431.970 4.845 0 40 IJAB CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)[C@@H]2CCCCN2Cc2ccc(F)cc2)c1 72310171 KJQIGQNEQVUANN-QFIPXVFZSA-N 446.588 4.532 0 40 IJAB CCN([C@H](c1ccc(Br)cc1)c1cccnc1)S(=O)(=O)c1cccc(F)c1 72313068 HXFCQNLLBBIHMN-HXUWFJFHSA-N 449.345 4.783 0 40 IJAB CCN(CC)c1ccc(NC(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)cn1 84774508 WYKUWEZRDMBCKN-UHFFFAOYSA-N 432.528 4.894 0 40 IJAB CC(=O)N1CCC2(CC1)C[C@H](CC(=O)N[C@@H]1CCCc3ccccc31)c1ccccc1O2 96156851 MLMZAQQDVHZGOO-XUZZJYLKSA-N 432.564 4.518 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994297 AMMBQCPOFBYOQB-LDADJPATSA-N 426.263 4.877 0 40 IJAB C[C@H](NC(=O)CSc1ccccc1C(=O)N1CCc2ccccc21)[C@H]1C[C@H]2CC[C@H]1C2 102401334 FQSFOEFFDODKKG-RJOZEALSSA-N 434.605 4.923 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 223216507 ZYVWQJMHRBDYGW-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 223988455 DMEQVFFZEBRBGB-QFIPXVFZSA-N 448.966 4.754 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3Cl)cc2)cc1 223996289 UGYDDQRWSJRGIY-UHFFFAOYSA-N 446.981 4.793 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 224074614 VACPBFNXKXIGMK-IBGZPJMESA-N 428.548 4.625 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 225210876 XGOQRALRQBAFRK-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225720441 DTIZHFPOBQDFKK-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB CCc1cccc2c(CN3CCO[C@@H](c4c(C(N)=O)sc5ccccc45)C3)cn(C)c12 257310781 UGNSHVJRHWHMKV-HXUWFJFHSA-N 433.577 4.628 0 40 IJAB CC(C)CC(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 257322946 WIEAXAVZTFTTRG-MHZLTWQESA-N 436.596 4.769 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 408586891 CUEJIBDRNMAYLY-SFHVURJKSA-N 444.597 4.574 0 40 IJAB CCOc1cc(C(=O)Nc2c(C)cccc2Cl)cc(I)c1OC 408619505 ITTJJPAPLQCETP-UHFFFAOYSA-N 445.684 4.913 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 408672591 OATGOFRAZJTWCD-FOZARLDVSA-N 440.543 4.621 0 40 IJAB CCOc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccc(OC)cc3)n2)cc1 408694277 IGQOQOQHOBYJNJ-UHFFFAOYSA-N 428.492 4.902 0 40 IJAB COc1cccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3ccccc3)n2)c1 408697796 JQDHLCWIENAFOG-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccc(Cl)cc1Cl 409034773 OBWISONJDJZSNF-PXNMLYILSA-N 437.348 4.611 0 40 IJAB COc1cccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1OC 409156355 NZMSHWDEOSTWEC-MHWRWJLKSA-N 434.311 4.703 0 40 IJAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409222890 FAZUYHHYRNZWTP-RQZCQDPDSA-N 434.876 4.553 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 586016236 YNOCYLOIYPWEKH-AWEZNQCLSA-N 440.384 4.854 0 40 IJAB C[C@@H](c1cccc(O)c1)N(C)C(=O)c1ccc(C(=O)N(C)[C@H](C)c2cccc(O)c2)cc1 674375813 CAXXYUWTRCGJHA-HDICACEKSA-N 432.520 4.764 0 40 IJAB COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OC 684421 DMFNFAMMDAVMRL-XGICHPGQSA-N 439.103 4.722 0 40 IJAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 724995 TXVMFLDJDNZYPR-UHFFFAOYSA-N 441.575 4.762 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 1083973 ZSDMJHSZOQBVRF-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1ccccc1-n1ncc2c(SCC(=O)Nc3ccc(F)c(Cl)c3)ncnc21 1346279 HPXSEYKAJLXAPM-UHFFFAOYSA-N 427.892 4.647 0 40 IJAB Cc1ccc2nc3c(nc2c1)n(-c1ccccc1)c(=O)n3-c1cccc(Br)c1 1585499 PSBIDCLNZPRUJG-UHFFFAOYSA-N 431.293 4.796 0 40 IJAB COc1ccc(-c2noc(CCCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC 2218464 KRJQKJVAIJDFBB-UHFFFAOYSA-N 435.402 4.734 0 40 IJAB CSc1nc(NC[C@H]2CCCO2)c2sc3nc(C)c4c(c3c2n1)CC(C)(C)OC4 2253805 WGOBTZSQKZORIA-GFCCVEGCSA-N 430.599 4.712 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c1 2265507 HGHJOZSFUWTZGU-UHFFFAOYSA-N 439.562 4.755 0 40 IJAB CCC(CC)COC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2375402 FYAAOPXRHVSIEQ-UHFFFAOYSA-N 448.523 4.766 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CN2CCN=C2Cc2c(C)cc(C(C)(C)C)cc2C)cc1 2633210 LYJQJGKATIKSES-UHFFFAOYSA-N 449.595 4.673 0 40 IJAB CC(C)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3 3259849 OKOJAFRHZQOQKJ-UHFFFAOYSA-N 441.622 4.580 0 40 IJAB CCN1CCN(c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2Cl)CC1 6241866 JKFLBIXUGNGUNR-UHFFFAOYSA-N 429.992 4.797 0 40 IJAB CCOCCCN(CC(=O)NC1CCCC1)C(=O)C1=Cc2ccccc2Oc2ccccc21 6600013 OTINLKRBNJVJGD-UHFFFAOYSA-N 448.563 4.647 0 40 IJAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@@H]2c1cccnc1 8974226 MKNPZHNOKMFRKE-LJQANCHMSA-N 427.851 4.831 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1ccc(F)cc1 9031578 WZFLESNKRJOSPH-UHFFFAOYSA-N 444.491 4.926 0 40 IJAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)COc4ccccc4)ccc3O)nc2c1 9064925 GCOZXVMKDNCNKX-UHFFFAOYSA-N 447.516 4.655 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@@H](c2ccc(Cl)c(Cl)c2)N(CCCO)C3=O)c1 9243680 DDRPTZCNWSVOGG-HXUWFJFHSA-N 446.334 4.634 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1Cc1ccccc1 9338342 ZRTLWXPPIILZHJ-UHFFFAOYSA-N 432.339 4.849 0 40 IJAB CCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 9431862 SHYRRKJDDPPDAL-WIZAYZPVSA-N 435.998 4.779 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1 9517642 WLCBZFIWUZEUII-UHFFFAOYSA-N 447.417 4.704 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)[nH]2)cc1 9609271 JEOCWBUZNGXMLC-UHFFFAOYSA-N 432.553 4.622 0 40 IJAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccnn3C3CCCC3)s2)c(C)c1 9712286 RYXUYPWYODJZNP-UHFFFAOYSA-N 428.587 4.941 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)cc1 9712769 AJZIRURYRUTUEA-UHFFFAOYSA-N 448.327 4.880 0 40 IJAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 9713193 XVXGPYPUKLUVNC-UHFFFAOYSA-N 436.515 4.992 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccccc3)o2)C1=O 9795850 XONMLAOGLIQALL-QGZVFWFLSA-N 427.913 4.704 0 40 IJAB CCOC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1 11452270 CIMJESATHNYSSH-UHFFFAOYSA-N 436.493 4.516 0 40 IJAB O=C(c1ccc(Cl)cc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1 12112434 FBQLONFPQPKIRQ-UHFFFAOYSA-N 445.905 4.544 0 40 IJAB COc1ccccc1C(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12237253 OBFLVWNVENJXDU-UHFFFAOYSA-N 447.560 4.785 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl 12571606 WXPAEWSWQBDSDT-MRXNPFEDSA-N 438.351 4.833 0 40 IJAB Cc1cccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)c1 12755607 GKZPMUJWCAOJAR-UHFFFAOYSA-N 435.578 4.921 0 40 IJAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(I)c3)c12 12770300 PBZIYYCAKORMPL-UHFFFAOYSA-N 445.216 4.648 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3cccc(OC)c3OC)n2)cc1 12805481 NXMXDYJBYZZDPT-UHFFFAOYSA-N 432.567 4.525 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716672 IFDUKNIRRSRJNC-GOSISDBHSA-N 429.369 4.794 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)c1ccccc1I 13895317 CNQMKSRBGIUDJS-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB O=C(CSc1nnc(COc2ccccc2)[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 14133614 HVRSFSRVEUEAAJ-UHFFFAOYSA-N 442.850 4.787 0 40 IJAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(C(C)(C)c3ccccc3)cc2)C[C@H]1C(=O)O 14632500 JIEIUPKKJXVEFA-SFTDATJTSA-N 425.525 4.854 0 40 IJAB in-vitro CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2Br)c1 15350221 ILBSKSSVQKKEJF-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1Cl 15941565 FJZZDOKDPAKJGQ-UHFFFAOYSA-N 442.972 4.978 0 40 IJAB CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 16732660 FIAGDEGCWFNADS-MOSHPQCFSA-N 449.919 4.678 0 40 IJAB CCCn1nc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)c2ccccc2c1=O 16963741 WMGXKNKSOAMNHV-HSZRJFAPSA-N 429.545 4.656 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccccc3C)C2)c2ccccc12 17964117 HWQNEVZEKISUPY-PMACEKPBSA-N 430.548 4.886 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3ccc(OCCOC)cc3)cc2n1 19522342 YQNABKORCJKGSR-HXUWFJFHSA-N 448.489 4.673 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)s1 19560120 MSBGZQGFCILKEA-VCTAVGKDSA-N 427.496 4.631 0 40 IJAB CC(=O)Nc1ccc(CN2CC[C@]3(C)[C@H]2CCCCC(=O)N3Cc2ccccc2C)cc1 19713725 BRKXMQHVLYAHJI-XNMGPUDCSA-N 433.596 4.889 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)cc1 19755673 XWJYHHDGPKMJGB-QHCPKHFHSA-N 446.551 4.782 0 40 IJAB CC[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc(C)cc1 20484279 JIOSFQJSKQWCNS-DEOSSOPVSA-N 436.577 4.842 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20490579 WYBURBRBBSRRSS-UHFFFAOYSA-N 436.533 4.657 0 40 IJAB Cc1cc(C)nc(SCC(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)n1 21369915 AERQALSIBJNWPL-QFIPXVFZSA-N 440.496 4.676 0 40 IJAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N[C@@H]1CCCc2ccccc21 22037585 RTEJZRDBGYZSGY-HHHXNRCGSA-N 439.603 4.587 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 22273839 ULBQXRRLLZLEJT-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB CC(C)(C)C(=O)Nc1cc(Cl)c(NC(=O)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1 26884909 VKGFBLWZKSZOQQ-UHFFFAOYSA-N 443.352 4.634 0 40 IJAB CC(=O)c1ccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)cc1 27970588 JSLBQWKZNTZKHP-UHFFFAOYSA-N 426.314 4.766 0 40 IJAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 28813360 NLJQNKVESRJSEH-UHFFFAOYSA-N 432.501 4.653 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 30172916 WRKGNGCWFDKIAR-KRWDZBQOSA-N 443.862 4.812 0 40 IJAB CC(C)c1noc(-c2ccc(OCC(=O)Nc3ccc(Br)c(F)c3)cc2)n1 32578913 HEEUVGIVUXOLGY-UHFFFAOYSA-N 434.265 4.779 0 40 IJAB CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1 35984407 KSERXGMCDHOLSS-IBGZPJMESA-N 433.339 4.667 0 40 IJAB O=C1C[C@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 38830228 SXYXZAWLJIWZMD-IBGZPJMESA-N 447.844 4.530 0 40 IJAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3nc4c(s3)CCCCC4)[nH]c(=O)c2c1C 48310620 PWQMKFCAJKGHCZ-GFCCVEGCSA-N 448.639 4.587 0 40 IJAB CCCCn1c(SCC(=O)NC2CCCCC2)nc2c(-c3ccccc3)c[nH]c2c1=O 57522962 HIOBZKOJDJAWAA-UHFFFAOYSA-N 438.597 4.733 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCc2c(Cl)ccc3cccnc23)n1N 58391785 KKGWDWVCZNNICI-UHFFFAOYSA-N 425.945 4.682 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)s2)cc1 61720616 VVLPWBCEEAXGER-UHFFFAOYSA-N 442.968 4.904 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@H]2CCCN(C(=O)Cn3nc(C)cc3C)C2)n1 72354006 JUAPGKXAXDIZCM-QFIPXVFZSA-N 436.987 4.854 0 40 IJAB O=C(OCc1csc(-c2ccccn2)n1)c1[nH]nc(-c2ccccc2)c1Br 89847935 JGMFMLZAWHUZKM-UHFFFAOYSA-N 441.310 4.715 0 40 IJAB CCCc1ccc([C@H](C)NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 96299975 CXQOUNWHIZDHNJ-SFHVURJKSA-N 448.438 4.941 0 40 IJAB CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)Cc2cccc(C)c2)CC1 100688408 DXIDTIIJMHUFAR-IZAXUBKRSA-N 435.593 4.597 0 40 IJAB COc1ccc(C(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1OC 101095153 SXWQGVPVCHLPBI-UHFFFAOYSA-N 430.460 4.675 0 40 IJAB O=C(O)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NCCC1=CCCCC1 217585764 VGIMLHIXPUEICO-UHFFFAOYSA-N 432.586 4.856 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)ccc21 223118725 QEMOEZFJMRXTKO-AWEZNQCLSA-N 433.961 4.558 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 223118898 UOKNPPJVWGQGAX-MSOLQXFVSA-N 448.966 4.970 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)c1 224171774 ICYYINBAOLXJSR-IBGZPJMESA-N 430.589 4.557 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224240856 UENIWPUVYACZQP-INIZCTEOSA-N 437.367 4.562 0 40 IJAB COCc1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 224399679 KDTBESXDIVUSBH-UHFFFAOYSA-N 430.913 4.540 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)ccc1F 224889870 OVUDKSDYAYPIAA-XZOQPEGZSA-N 429.524 4.892 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225103648 ZXNIBVSPPSCICV-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB CCN1CCN(Cc2c[nH]c3ccccc23)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 257275713 NQPBQOQYZHDJOF-QHCPKHFHSA-N 438.575 4.753 0 40 IJAB CC(C)c1cc(C(=O)NC[C@@]2(c3ccccc3)CC[C@@H]3OC(C)(C)C[C@H](O)[C@H]3CC2)on1 257279853 OILQHYARNLUPPG-OJZVVMIASA-N 440.584 4.584 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)COc3ccc(F)cc3F)o2)c1 257302193 SBWPHOUMXWGATD-OAQYLSRUSA-N 442.462 4.685 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N[C@H](C)c1ccccc1 408594557 IJMRIJRGMRCMHR-GOSISDBHSA-N 446.576 5.000 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccccc1Cl 408661669 GPLKHMRARZMWNC-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408667781 QZBKXEIXTCIJNA-UHFFFAOYSA-N 436.430 4.559 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 409148931 UQKYHHKHEBLZEI-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB CCC[C@H](C[C@H](O)/C=C/[C@@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O)c1ccccc1 575630220 FSGBGTRWSVPUOP-XPDXGHAXSA-N 428.569 4.645 0 40 IJAB Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N[C@H]1CCc2ccc(F)cc21 592781236 NEAYRRXCIHTEJJ-IBGZPJMESA-N 428.305 4.808 0 40 IJAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1ccccc1Cl)C2 643559295 CCVKZESWOZTDOI-RUZDIDTESA-N 440.971 4.945 0 40 IJAB COc1cccc(OCC(=O)N2CCCCCCCCN(C(C)=O)c3ccccc3C2)c1 643587910 QGZMNWHXMROUAM-UHFFFAOYSA-N 438.568 4.810 0 40 IJAB C[C@@H](CNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(C)(=O)=O)cc1 1624516713 RSLNVYZPIIBLCB-SFHVURJKSA-N 444.556 4.839 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2041551016 FWCXELAAYFYCSR-PXTISUDNSA-N 432.645 4.765 0 40 IJAB CC(C)(C)c1ccc(C(=O)Oc2cccc(NC3=NS(=O)(=O)c4ccccc43)c2)cc1 666674 FVEUUCBHVUCORP-UHFFFAOYSA-N 434.517 4.764 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1Cl 812089 YECQJCZHVZNJQA-UHFFFAOYSA-N 435.263 4.865 0 40 IJAB Cc1ccc(NCc2n[nH]c(SCC(=O)Nc3ccc(C)cc3Br)n2)cc1 898638 UXBZFLJAUZBCEW-UHFFFAOYSA-N 446.374 4.527 0 40 IJAB CCOC(=O)c1sc(NC(=O)CSc2nc3cc(C)c(C)cc3cc2C)nc1C 902917 JEWAGJRDNDUDJZ-UHFFFAOYSA-N 429.567 4.832 0 40 IJAB COc1ccc(Cl)cc1N1C(=O)C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C1=O 947523 BZRNEXIBTRHCIJ-UHFFFAOYSA-N 431.197 4.803 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NC1CCCCC1 948678 SYPWQKQYQIXIRS-UHFFFAOYSA-N 441.475 4.960 0 40 IJAB COc1cccc(-c2ccc3c(N)c(C(=O)NCc4cccc(OC)c4OC)sc3n2)c1 1026486 ISYQRJUKMWGLOE-UHFFFAOYSA-N 449.532 4.501 0 40 IJAB O=C(Cn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2sccc21)c1ccccc1 1324417 WYEPTSQUVCHSMM-UHFFFAOYSA-N 447.535 4.687 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1 2245535 OCPUAZLADVXLBN-UHFFFAOYSA-N 433.537 4.836 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccccc2)cc1 2450957 PZZRSWFKDUYXGY-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB Cc1cc(C)nc(SCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)n1 2487885 GRZXZMDMXIISII-UHFFFAOYSA-N 437.546 4.558 0 40 IJAB COc1ccc(C(=O)c2cnc3ccccc3c2S(=O)(=O)c2ccc(Cl)cc2)cc1 2693624 KIJKEOWKQJKXQC-UHFFFAOYSA-N 437.904 4.961 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCCC2 2767225 DRUBKHVRHXMOKM-UHFFFAOYSA-N 425.506 4.943 0 40 IJAB CSc1nn(-c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C)cc3)cc2)c(=S)s1 3301600 GYKCMLDXKIQIFB-CYBMUJFWSA-N 445.591 4.878 0 40 IJAB COc1cccc(CN(C)Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 3565068 YJLCLSJDEBPYPD-UHFFFAOYSA-N 425.941 4.946 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 4121900 RTYMACYFXQSDTE-UHFFFAOYSA-N 439.968 4.925 0 40 IJAB CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 4173401 FABGEGAGWQSJKM-COLVAYQJSA-N 445.283 4.834 0 40 IJAB CCOc1ccc(NC2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)cc1 5616112 DUGLPIQQRFDHQV-INIZCTEOSA-N 438.336 4.831 0 40 IJAB COc1cc2c(cc1OC)CN1C(=S)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@@H]1C2 8770489 JRRKPNAZHJRATO-NRFANRHFSA-N 446.528 4.555 0 40 IJAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O 8886510 PVOLNMIWJNMQRX-NDEPHWFRSA-N 449.510 4.913 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1 9291860 FDYFVRRXFIMSNS-MOPGFXCFSA-N 449.898 4.932 0 40 IJAB Cn1ccnc1[C@H](Nc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccc(Cl)cc1 9318833 VYKMSAHWYSRWTP-LJQANCHMSA-N 433.878 4.543 0 40 IJAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9459995 XUCUWIPPRCSCKW-UHFFFAOYSA-N 445.494 4.525 0 40 IJAB C[C@@H]1C[C@@H](Sc2nnc(-c3ccccc3Br)n2Cc2ccccc2)C(=O)O1 9460277 AXQNEQICQSWDJY-CXAGYDPISA-N 444.354 4.552 0 40 IJAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cn(Cc2ccccc2)nc1-c1ccccc1 9516042 ISZOEYIHQHPKMP-UHFFFAOYSA-N 436.515 4.978 0 40 IJAB Cc1cccn2c(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)c(-c3ccccc3)nc12 9670183 QBYKWUOPQAYJAQ-GOSISDBHSA-N 430.533 4.615 0 40 IJAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 9711778 IOLYFJFWDLBKCY-LLVKDONJSA-N 429.546 4.872 0 40 IJAB CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2ccccc21 9713486 BTMFCHWTQHATNQ-LJQANCHMSA-N 437.565 4.673 0 40 IJAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)ccc2n1-c1ccccc1 9730210 VREOEVOEBGULFQ-UHFFFAOYSA-N 437.858 4.922 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 9851137 ODZUINMDFHYSKL-UHFFFAOYSA-N 438.549 4.737 0 40 IJAB O=C(CN1CCC(c2c[nH]c3ccccc23)CC1)Nc1ccc(Br)cc1F 10139693 MSEGRAFHXDWQQV-UHFFFAOYSA-N 430.321 4.888 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)c2ccc(I)cc2)cc1OCC 10542793 NBMSULLKTWHIJW-ZDUSSCGKSA-N 439.293 4.580 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1CCc1ccccc1 11142835 WZVPEQNHAVEMFP-UHFFFAOYSA-N 440.528 4.982 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(F)cc4)o3)n2)o1 12052534 UOYBVIJGWULDTM-UHFFFAOYSA-N 425.441 4.691 0 40 IJAB Cc1cc(C(=O)NCc2ccc(-c3nc(N(C)C)ncc3-c3ccccn3)cc2)cs1 12222990 DFZVIYVJZOSGKX-UHFFFAOYSA-N 429.549 4.572 0 40 IJAB COc1ccc(/N=c2\oc3ccccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1OC 12437376 ZMHQKFYOJJWQMP-IZHYLOQSSA-N 435.501 4.824 0 40 IJAB O=C([C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1)N1CCCC1 12524938 KYINIVCEZTXIQT-NRFANRHFSA-N 430.533 4.983 0 40 IJAB CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2scc(-c3ccccc3)c2c1=O 12788462 DKJYJQQTHVKWJZ-AWEZNQCLSA-N 439.562 4.535 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(C)cc1C)CC2 12911951 OJFOGZPGVWACQA-MHZLTWQESA-N 430.548 4.907 0 40 IJAB COc1ccccc1CNc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(Cl)s1 13030109 RJRSRJNZCDVTGO-UHFFFAOYSA-N 429.350 4.903 0 40 IJAB C[C@@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)N1CCc2ccccc21 13579172 FYMYWZWRMMUPJS-MRXNPFEDSA-N 446.528 4.707 0 40 IJAB CN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(Cl)cc12 13629220 CPAFIJLYVCPFFV-AYPBNUJASA-N 440.927 4.916 0 40 IJAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccccc1CCc1ccccc1 13684999 GHBXLWMRLMPILG-QFIPXVFZSA-N 428.532 4.633 0 40 IJAB CN(c1ccc(OCc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccc(F)cc1 14110986 MYXZYJFGZLVAJY-UHFFFAOYSA-N 428.510 4.840 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1 14792560 HLKZPQRYOXZMMV-GOSISDBHSA-N 427.504 4.557 0 40 IJAB Nc1c(C(=O)Nc2ccc(Br)cc2)c2ccccc2n1C(=O)c1ccccc1 16807306 MVCJFUZQPXIGNE-UHFFFAOYSA-N 434.293 4.927 0 40 IJAB O=C(CSc1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1 17118668 VCALKWLMJQNPAO-UHFFFAOYSA-N 425.779 4.543 0 40 IJAB Cc1cc(-c2cnc(N3CCCCC3)nc2C2CCN(C(=O)OC(C)(C)C)CC2)on1 19122915 NAGZBWAZTUDLKF-UHFFFAOYSA-N 427.549 4.545 0 40 IJAB O=C(CCc1ccncc1)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19344286 XQJMIUNDUXXZDH-INIZCTEOSA-N 446.498 4.958 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)c1cccs1 19400725 AHCNFQLWXMZFPT-HTAPYJJXSA-N 427.520 4.805 0 40 IJAB CCCn1ncc(CN2CCC[C@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c1C 19525953 UGUDVGXUVSQPLK-IBGZPJMESA-N 446.517 4.908 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4cc(C(C)(C)C)nn4C)C3)noc2n1 19568772 TXKMEECZIHWQAL-CYBMUJFWSA-N 449.477 4.601 0 40 IJAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)Cc2ccc(C)c(C)c2)c1 19689957 XIJLYJLRLAKROE-XMMPIXPASA-N 444.579 4.741 0 40 IJAB COc1ccc(OC)c(-n2ccc3c(cnc4c(-c5cccc(Cl)c5)c(C)nn43)c2=O)c1 19962574 GTIYKSRYFZPVRX-UHFFFAOYSA-N 446.894 4.679 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccccc1SCC(F)(F)F 22358559 CZWPGLZYBWWUPL-UHFFFAOYSA-N 430.835 4.931 0 40 IJAB COc1cc(CN(C(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)C2CC2)ccc1OC(F)F 24276926 VJXYUOSLYAXEHX-LBPRGKRZSA-N 448.491 4.534 0 40 IJAB CC(=O)c1c(OS(=O)(=O)c2ccccc2-c2ccccc2)ccc2c(C)cc(=O)oc12 24760178 WTDOXNGOEDVPBV-UHFFFAOYSA-N 434.469 4.739 0 40 IJAB CCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)N(C)Cc2cc(C)on2)c1=S 25137331 RPAWKWHLWDZNMZ-UHFFFAOYSA-N 447.992 4.880 0 40 IJAB Nc1c(Cl)cc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1Cl 25392640 IDZVAISZAJYFPK-UHFFFAOYSA-N 440.286 4.624 0 40 IJAB COc1cc(CNCc2cc(Cl)ccc2OCc2cccnc2)cc(OC)c1OC 27217420 DDHFWCHZOSUHEO-UHFFFAOYSA-N 428.916 4.630 0 40 IJAB CCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC 28612583 NSQWFCCXSNSRBA-UHFFFAOYSA-N 427.678 4.550 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 32116408 JFTLTVVUVIHQOS-UHFFFAOYSA-N 429.108 4.957 0 40 IJAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 32610409 UMZVDJQWMNWHIF-HUUCEWRRSA-N 440.327 4.673 0 40 IJAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cn2c3c(cccc3c1=O)CC2 33088784 VWEPJBDRGFOWOZ-UHFFFAOYSA-N 428.875 4.694 0 40 IJAB CCOc1ccccc1NC(=O)Cc1c(C)nc(SCc2cccc(Cl)c2)[nH]c1=O 35596852 ADVJBKKICGIMAI-UHFFFAOYSA-N 443.956 4.604 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CCCc4cc(C)ccc43)c3c(C)nn(C)c3n2)cc1 36613496 SLXMXYQITSANGE-UHFFFAOYSA-N 426.520 4.854 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O 38486529 AIIMKDOMWHGLTF-UHFFFAOYSA-N 427.888 4.865 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)CCCc3nc(-c4ccccc4)no3)cc2)cs1 40012268 YAPSMMUPQOUEHZ-UHFFFAOYSA-N 432.549 4.850 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 44850307 SBSRAOIPBCKFGA-GFCCVEGCSA-N 447.409 4.899 0 40 IJAB O=c1c(-c2ccccc2)coc2cc(OCCN3CCN(c4ccccc4F)CC3)ccc12 54307066 KRCSYIUUHSUYPL-UHFFFAOYSA-N 444.506 4.800 0 40 IJAB biogenic COc1cc(OC)cc(-n2c(SCc3ccc(F)c(F)c3)nc3ccccc3c2=O)c1 67258660 XCQCDAMWUVGJED-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB C[C@@H](Nc1nc(C(F)(F)F)nc2ccccc12)[C@H](O)c1ccc(Br)cc1 84139746 LLFFSSSNTUGMHW-BMIGLBTASA-N 426.236 4.945 0 40 IJAB Cc1ccc(-c2nnco2)cc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 95367860 ZGZUQHIUWNVUJL-INIZCTEOSA-N 448.426 4.505 0 40 IJAB COc1cccc([C@H]2CC(=O)Oc3cc(OC)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96115189 ZSVKPCUOIFFQMF-GOSISDBHSA-N 428.440 4.918 0 40 IJAB biogenic COc1cccc(CN(C(=O)CSCc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223026472 PMOLCOCHTPRQRO-IBGZPJMESA-N 442.625 4.569 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1cccc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223116182 UWOXISUTLVGIIZ-BJKOFHAPSA-N 442.625 4.686 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 223224365 KLKHGIUFORCVHU-NRFANRHFSA-N 430.976 4.749 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl 223844822 SWEYJSOTGAPPKZ-INIZCTEOSA-N 436.980 4.656 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 224071955 XITJJHZCKZVMLL-HSZRJFAPSA-N 444.616 4.825 0 40 IJAB CCc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224268545 KTJOWNHCYRPGGP-UHFFFAOYSA-N 428.941 4.980 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224385489 WSFJFIVAHRLPDK-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4ccccc34)cc2)c1 224550963 WVRCFDMSIHAMDQ-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 225155257 JUOXPRKKURMJHA-OALUTQOASA-N 430.976 4.668 0 40 IJAB CN(C)C(=O)c1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)cc1 225366321 SVRJTCXDQMDZOW-UHFFFAOYSA-N 442.437 4.915 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1 226008543 VDLNWUJHBJTTFO-SFHVURJKSA-N 430.666 4.712 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)COc3c(C)cccc3C)C2)o1 257208290 BLMZWUSJEXILQC-OAQYLSRUSA-N 434.536 4.676 0 40 IJAB COc1ccc(Nc2cc(C)nc([C@H]3CCN(C(=O)COc4ccccc4OC)C3)c2)cc1 257307864 TUKZFYKGOYCOEX-IBGZPJMESA-N 447.535 4.546 0 40 IJAB O=C(CCC1CCCCC1)N1CCC(c2n[nH]cc2C(=O)N2CCc3ccccc3C2)CC1 257342654 ZPORCAMBTFKKEZ-UHFFFAOYSA-N 448.611 4.675 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(CC)cc2)cc1NC(=O)c1ccccc1F 408554570 CGEFOFGWLMBCMR-UHFFFAOYSA-N 442.512 4.840 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 408688168 WGLAEAVKVCFKJU-RTBURBONSA-N 439.309 4.547 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)C)cc3)C2=O)cc1 409107344 QZLRBMQADCBTGH-DEDYPNTBSA-N 440.521 4.548 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O)NCc1ccco1 409203634 WYZJWIRINROKNY-ZDLGFXPLSA-N 442.880 4.546 0 40 IJAB O=C(c1cccc(S(=O)(=O)Cc2ccccc2)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 503142628 PNEHFQDVRKISJE-QHCPKHFHSA-N 445.544 4.514 0 40 IJAB CC(=O)N1CCCCCCCCN(C(=O)Cc2ccc3c(c2)OCO3)Cc2ccccc21 1615138525 XDFDSKJIAZZBTO-UHFFFAOYSA-N 436.552 4.694 0 40 IJAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)Nc1ccccc1)C1CCCCC1)OCCO3 891153 WDWJXEFRSPIPEL-UHFFFAOYSA-N 449.576 4.831 0 40 IJAB COC(=O)c1ccc(NC(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)cc1 1342623 HAMIMXTYZDTTON-UHFFFAOYSA-N 443.528 4.738 0 40 IJAB Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1464752 YKZGXHHFFJNVJX-HNNXBMFYSA-N 441.163 4.548 0 40 IJAB Cc1sc2ncnc(OCC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)c2c1C 2645007 AWPDDYKRFPFKEH-UHFFFAOYSA-N 449.532 4.765 0 40 IJAB FC(F)Oc1ccc(-c2nnc(-c3cc4nc(C5CC5)cc(C(F)(F)F)n4n3)o2)cc1 2803542 GGHYFLQNUMYCDD-UHFFFAOYSA-N 437.328 4.944 0 40 IJAB COc1cc(-c2cc(C(=O)Nc3ccc(C)cn3)c3ccccc3n2)cc(OC)c1OC 6183707 BNGCVLNPNLGQHT-UHFFFAOYSA-N 429.476 4.883 0 40 IJAB CC(C)N(C(=O)Cn1cc(SCC(=O)N2CCCCCC2)c2ccccc21)C(C)C 6867541 MDUNQCMDVAJJQV-UHFFFAOYSA-N 429.630 4.781 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)c(C)c1 8055106 NVHRKDKANJRKDH-CMDGGOBGSA-N 430.980 4.536 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccccc1Cl 8832616 ZCFZQZMOQYKDDZ-UHFFFAOYSA-N 444.318 4.801 0 40 IJAB COc1ccccc1CNC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 9048044 MEWVMZOFIBBULZ-UHFFFAOYSA-N 445.471 4.598 0 40 IJAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(Cc2ccccc2)CC1 9062521 LZWJWCKQMAJSAF-UHFFFAOYSA-N 432.539 4.933 0 40 IJAB O=C(Nc1ccccc1N1CCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9126976 VNWCWHHSHAUSLO-UHFFFAOYSA-N 438.531 4.687 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9240558 KZNPEWPRZWKTDL-QHCPKHFHSA-N 440.499 4.949 0 40 IJAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)c2C(N)=O)C1 9467996 PAYVXVHNXXRVMB-GFCCVEGCSA-N 428.485 4.535 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC[C@@H]5CCCC[C@H]54)c(=O)c23)s1 9537287 ZEMQJXGEXVGUJT-DOTOQJQBSA-N 427.595 4.676 0 40 IJAB CCCCOc1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1 9829214 MIJLCVSXPDIXRC-UHFFFAOYSA-N 440.521 4.737 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1OC 10038172 HKZWHRHXNIUPMT-ZWFBASDOSA-N 430.504 4.847 0 40 IJAB Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 10119415 CUKDYRNAMAFJLK-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccncc1)c1nc2ccc(Cl)cc2s1 10254311 HSOJZTFHJZQYHH-LJQANCHMSA-N 437.908 4.718 0 40 IJAB COc1ccc2nc(N(CCN(C)C)C(=O)CSc3ccc(Cl)cc3)sc2c1 12342175 GQWNXFOWFCJBQB-UHFFFAOYSA-N 436.002 4.645 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)c2ccccc2)cc1 12636325 IUHYVXLWFPZRSL-JOCHJYFZSA-N 434.565 4.684 0 40 IJAB O=C(C[C@H]1OC(=O)c2ccccc21)Nc1ncc(Cc2ccc(Br)cc2)s1 12731377 AGTWDANPIQIFHQ-QGZVFWFLSA-N 443.322 4.737 0 40 IJAB Cc1cc(OCC(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)ccc1Cl 12760483 GDTBLKHFFCWUQA-FQEVSTJZSA-N 436.943 4.709 0 40 IJAB Cc1ccc([C@@H](NC(=O)CSc2nnnn2C2CCCCC2)c2cccs2)cc1 12802019 YHGUTSXQJNMULF-HXUWFJFHSA-N 427.599 4.546 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)c1C 12868921 UOYRJXKJWKZMNJ-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB Cc1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(Br)c1 12981452 QMXFQFSIPXFLBL-LJQANCHMSA-N 445.357 4.694 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(Br)cc1Br 13018056 QGINMUWSMYBHAU-CYBMUJFWSA-N 441.163 4.728 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 13026801 QCUCLJNCQFRBBN-UHFFFAOYSA-N 439.393 4.596 0 40 IJAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2)nc1-c1cccs1 14125904 MMRVAUOPWCSLIK-QFIPXVFZSA-N 442.588 4.664 0 40 IJAB Cc1ccc(Cl)c2sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12 15391502 ZRMRMMZDEFHCKZ-UHFFFAOYSA-N 429.350 4.714 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)c1csnn1)c1cccc(Cl)c1 15935675 DRHQHTARCAHXNN-IBGZPJMESA-N 444.944 4.622 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2coc3ccc4ccccc4c23)sc2c1CCN(C)C2 16740162 CQBWXDGNNUKYLG-UHFFFAOYSA-N 448.544 4.993 0 40 IJAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(CCCO)C3=O 16806462 PTIUKBIHHADMRC-SFHVURJKSA-N 432.303 4.644 0 40 IJAB CC[C@H](C)N(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1 18892477 RMMKEDFNUBGBSO-KRWDZBQOSA-N 437.005 4.811 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(=O)NC(C)C)CCN(Cc3cccnc3)C2)cc1 19449586 VNINTBAYYSHYST-NDEPHWFRSA-N 443.591 4.717 0 40 IJAB CC[C@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4ccc(C)cc4C)C3)cc2N1 19500913 PWZBKINEXBLNDF-UWVAXJGDSA-N 449.521 4.626 0 40 IJAB CCc1n[nH]c(C(=O)N2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)c1C 19520929 OTDMPUXIYHBJTJ-CYBMUJFWSA-N 449.477 4.979 0 40 IJAB Cc1cc(Cc2ccc(Cl)cc2)cc([C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)n1 19691931 IAEHDEOGZIRMCQ-NRFANRHFSA-N 445.972 4.765 0 40 IJAB CN1CCO[C@@H](c2c(C(=O)N(C)Cc3cccc4ncccc34)sc3ccccc23)C1 19696711 ZXSGJTWIMQDJDZ-OAQYLSRUSA-N 431.561 4.725 0 40 IJAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC(C)CC3)c2c1 20381752 JOVROJVAKKLRRI-UHFFFAOYSA-N 440.565 4.711 0 40 IJAB CSc1cccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)c1 21156762 DVLPGYSHSASCRR-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)cc2NC1=O 21449091 YYFYFSKSLRGVPH-LLVKDONJSA-N 446.290 4.939 0 40 IJAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)cc1C 21643859 GUXQRALWYLIBSU-HXUWFJFHSA-N 434.565 4.680 0 40 IJAB O=C(Nc1cccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1)c1cccs1 24028532 BDKUOWBZOFNMKA-UHFFFAOYSA-N 448.548 4.883 0 40 IJAB Cc1cccc2c(=O)n(CC(=O)N[C@@H](c3ccc4c(c3)CCCC4)c3cccs3)cnc12 24278488 SNJLLRMIZSWRNS-VWLOTQADSA-N 443.572 4.551 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2)N2C(=O)[C@H](C)SC2=N1 26842256 FKGVBQCYDBLWNN-LIRRHRJNSA-N 426.925 4.732 0 40 IJAB O=C(Nc1cccc(OCC(=O)N2CCCC2)c1)c1cc2c(s1)-c1ccccc1OC2 27448547 BBSCQCFXTBSVPC-UHFFFAOYSA-N 434.517 4.561 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCC[C@@H]1c1nc2ccccc2s1 31391428 GQCIRGGBFZZMGD-LJQANCHMSA-N 430.533 4.645 0 40 IJAB CC(C)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21 32103520 AVKNZKQCCWOCIG-XMMPIXPASA-N 443.532 4.762 0 40 IJAB COc1ccc2nc(NC(=O)[C@@H]3c4ccccc4C(=O)N(C)[C@@H]3c3ccccc3)sc2c1 36359563 ZLWFOYVCERBZHP-FGZHOGPDSA-N 443.528 4.854 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2ccccc2)cc1 59444128 MMQWCUYHWUPGNI-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCC(=O)Nc1ccc(C)c(NC(=O)N[C@@H](CN2CCc3ccccc3C2)C(C)(C)C)c1 72289423 IZJNHRHQZYKSBC-QHCPKHFHSA-N 436.600 4.938 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(C2CCCCC2)CC1)N1CCCCC1 72328387 AHFOXQJLIRXMJO-UHFFFAOYSA-N 441.019 4.969 0 40 IJAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1NCc1ccc(OC)cc1OC 72328525 CXHAFOMBTHDYJP-UHFFFAOYSA-N 427.932 5.000 0 40 IJAB CC(C)CC(=O)N1CCCC[C@@H]1c1nnc(C2CCN(Cc3ccccc3F)CC2)o1 72344937 FQPMAMJUMQDKCQ-OAQYLSRUSA-N 428.552 4.688 0 40 IJAB CC(=O)c1ccc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4ccncc4)c3)o2)cc1 78813473 WSFJEFQUKITOCK-UHFFFAOYSA-N 439.471 4.727 0 40 IJAB O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2Cl)CC1 84501933 MXHACFRSNRFZPG-DLBZAZTESA-N 433.335 4.680 0 40 IJAB Cc1ccc([C@H](NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2cccs2)cc1 95347404 MVUIVABVLDBQOH-RLWLMLJZSA-N 448.588 4.870 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)Cc3ccccn3)CC2)on1 100743800 OMPKUHBDDIMDEE-KDURUIRLSA-N 433.556 4.591 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 113962525 NNWDQSKKQAWKFD-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB O=c1/c(=C\c2cccs2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 142859024 XGOSTEPJITZNJS-XOYGFPHKSA-N 444.556 4.519 0 40 IJAB Cc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 215217731 IEXAHGKTWYWQEH-MHWRWJLKSA-N 435.286 4.836 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 223118535 QTQGBLFSYVFCGG-WOJBJXKFSA-N 428.548 4.625 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 223180519 KGRWTTGWINKIHT-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223502507 SEXRLXCSLGZDAU-VWLOTQADSA-N 434.511 4.501 0 40 IJAB C[C@@H](NC(=O)c1ccccc1SCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 223853257 WUBQROKAKXOYIO-QGZVFWFLSA-N 425.575 4.873 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 224072392 WGGCJUSQHFDJIH-DEOSSOPVSA-N 440.653 4.994 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224144902 YUIRIUUWKXAPND-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 224754579 KDBDQIWMUMSPMS-GOSISDBHSA-N 434.577 4.738 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 225168932 KKZGNYOSOHVOHN-INIZCTEOSA-N 436.980 4.905 0 40 IJAB Cc1ccccc1CSCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 225362735 CQXIJFPXOHGCAE-UHFFFAOYSA-N 427.639 4.841 0 40 IJAB O=C(N1CC[C@H](Cc2cccc3ncccc23)C1)C1(Cc2ccc(F)cc2)CCOCC1 257255644 KIIAEYZVRSDIDE-OAQYLSRUSA-N 432.539 4.804 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3c4ccccc4C[C@H]3C)cc2)S(C)(=O)=O)c1 260841186 KHKGSNSAHNUDBM-HXUWFJFHSA-N 448.588 4.861 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCCC1 408596331 SCQABIRJTCZIBW-UHFFFAOYSA-N 447.771 4.992 0 40 IJAB Cc1ccc(F)c2c1CCCN2C(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 521872292 GEFQVCFDILAIIF-HSZRJFAPSA-N 430.479 4.669 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C[C@@H](C)c2ccccc2)CC1 585166186 OZNHZARCXRHHPN-JOCHJYFZSA-N 427.592 4.923 0 40 IJAB Cc1ccc2n[nH]cc2c1C(=O)NC[C@@H](c1ccc(Cl)cc1)N(C)CCC(F)(F)F 1297780925 ROEHBDCDZNTALU-SFHVURJKSA-N 438.881 4.880 0 40 IJAB Cc1n[nH]c(C)c1CNC(=O)CC1(N2Cc3ccccc3C2=O)CCC(C(C)(C)C)CC1 1565524896 WRMXIXDTGCQBRR-UHFFFAOYSA-N 436.600 4.664 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)C1CCCCC1 855890 GCGFIVYMVQLEFI-UHFFFAOYSA-N 437.359 4.769 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCCc2ccccc21 924451 XCCKDSIYXCBCBJ-UHFFFAOYSA-N 445.523 4.540 0 40 IJAB Cc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)cc1 1105871 NQXTYNDUTNKAHW-OAQYLSRUSA-N 433.895 4.645 0 40 IJAB CCc1ccc(N2C(=O)C[C@@]2(/C=C/c2ccccc2OC)C(=O)NC2CCCCC2)cc1 1378790 LHSKLRBUDSBRML-FOHRATBMSA-N 432.564 4.895 0 40 IJAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccccc2Cl)c2ccc(F)cc12 2691100 ZMGIGWDOJBYHBM-UHFFFAOYSA-N 427.884 4.675 0 40 IJAB O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccccc1OC(F)F 2795391 AHDMHUWJYZGGST-UHFFFAOYSA-N 440.219 4.687 0 40 IJAB O=c1c2sccc2nc(SCc2ccccc2F)n1Cc1ccc2c(c1)OCO2 2909055 TWICIXIJURDYSD-UHFFFAOYSA-N 426.494 4.666 0 40 IJAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c(OC)c1 3272021 AKXAWMAZIOAIEM-WYMLVPIESA-N 433.460 4.691 0 40 IJAB aggregator COc1ccccc1Nc1ncc(C(=O)NCCCN2CCCCCC2)c2ccccc12 4760910 FMVQJEMXBYBTOQ-UHFFFAOYSA-N 432.568 4.983 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCC(C)CC3)cc1Cl 8614257 FGEQEZGYSMGUQX-UHFFFAOYSA-N 439.943 4.525 0 40 IJAB Cc1sc2ncn([C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1C 8717817 RNALXNSFHQENLN-VIFPVBQESA-N 429.851 4.947 0 40 IJAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 8989932 CSRSVJNQYFTLKO-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc(OC)c2)cc1 9288284 YTLPGVJYAQJOAK-XMMPIXPASA-N 440.503 4.981 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(Cl)c1)S2 9295101 SSEWMMNPNQGRPC-VQTJNVASSA-N 441.988 4.844 0 40 IJAB CC(C)n1ncc2c(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc(C3CC3)nc21 9533987 NOMWMVZGDNFLPC-NRFANRHFSA-N 432.524 4.638 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)n(C2CCCCC2)c1C 9637916 PQSFZJLEBMZGAA-UHFFFAOYSA-N 426.586 4.863 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2ccccc2)cc1 10240030 MJPSHMQHYNAWEO-UHFFFAOYSA-N 436.581 4.828 0 40 IJAB COC(=O)c1sccc1NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 11152425 BXVYMWIQABEIBO-UHFFFAOYSA-N 446.554 4.622 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3cc(C)no3)nnc2-c2c[nH]c3ccccc23)c1 11162979 AZSQOAMJWYMFAP-UHFFFAOYSA-N 444.520 4.751 0 40 IJAB Cc1ncccc1C(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)CC1 12182532 SWGJVMHHQYIDQJ-RBUKOAKNSA-N 449.521 4.940 0 40 IJAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 12441826 WUPRWJYLGCXLRR-UHFFFAOYSA-N 438.896 4.939 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](N[C@@H](C)c1ccc(-n2cncn2)cc1)c1ccccc1 12750447 MZCHJNXYJNUAFQ-UQBPGWFLSA-N 441.535 4.697 0 40 IJAB COc1ccc(C)cc1-n1c(SCc2nc(C(C)(C)C)no2)nc2ccccc2c1=O 12769338 XQCXRNXOSURHCZ-UHFFFAOYSA-N 436.537 4.676 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2Cl)o1 12870800 JTPSWDLPJWIBEV-IBGZPJMESA-N 444.944 4.540 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccccc1 12893038 PLCBVVNJPUQGMZ-ZDUSSCGKSA-N 434.924 4.503 0 40 IJAB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccccc1Br 12915606 WKIKQTDKEUSCDT-UHFFFAOYSA-N 431.330 4.561 0 40 IJAB COc1ccc(C(=O)CSc2nnc(C3CC3)n2Cc2ccco2)cc1Br 12979613 MESPGPGOARCHRL-UHFFFAOYSA-N 448.342 4.543 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 13127245 UVGUNJQACHZFRX-UHFFFAOYSA-N 447.495 4.594 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495594 HYMXXSHBPXMLQJ-JOCHJYFZSA-N 448.571 4.715 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)c3ccc(N4CCCC4)cc3)cc2)cc1 13648214 YQBQKCWWQRGPCB-UHFFFAOYSA-N 449.576 4.673 0 40 IJAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccccc1)N2 13758910 CELOWCPZCBKZJX-YADHBBJMSA-N 443.482 4.581 0 40 IJAB CCn1nnc2cc(C(=O)Nc3ncc(Cc4ccc(Br)cc4)s3)ccc21 14250926 GHJSHXASNGCWQR-UHFFFAOYSA-N 442.342 4.513 0 40 IJAB O=C(COc1ccc(Br)cc1F)N1CCC(c2nc3ccccc3s2)CC1 14390016 XNNASNLADCIDEK-UHFFFAOYSA-N 449.345 4.983 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)c1 15881053 BDFIISPZHXBPCB-UHFFFAOYSA-N 445.928 4.556 0 40 IJAB COc1cc(-c2cs/c(=N\c3ccccc3C)n2C[C@H]2CCCO2)cc(OC)c1OC 16045126 JVIGYASLUBVVDQ-XDQFEMHDSA-N 440.565 4.962 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 18247397 BERXNMPMOXOUNS-DLBZAZTESA-N 440.293 4.514 0 40 IJAB Cc1nccn1CCC(=O)N1CCC[C@@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 19288036 VHNKKANGPUHKKI-OAHLLOKOSA-N 449.477 4.666 0 40 IJAB CCCc1ncc(CN(Cc2ccc(OC)cc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cn1 19525699 PMRFWQSLIGTSAH-LOSJGSFVSA-N 435.543 4.762 0 40 IJAB COc1ccc(C(=O)c2cn(CC(=O)N3CCC[C@H]3c3ccccc3)c3cnccc23)cc1 19553214 CJVYVFJAPORMQP-DEOSSOPVSA-N 439.515 4.640 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)CC2CCCC2)CC1 19700119 ZEEFZWYHZVXYJZ-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB CC(=O)N1CC[C@@](Cc2cc(-c3ccccc3)no2)(C(=O)Nc2cccc(OC(C)C)c2)C1 19703502 GPLMGGLKCFJQKJ-SANMLTNESA-N 447.535 4.549 0 40 IJAB Cc1nc([C@H]2CCN(C(=O)C3CCCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19766194 JWLYTKKORCXBIP-KRWDZBQOSA-N 426.948 4.587 0 40 IJAB C[C@@H]1Cc2cc(C(=O)NCCC3=CCCCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449352 PIKOXYDSARYFEF-QGZVFWFLSA-N 442.556 4.586 0 40 IJAB CCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1ccccc1 20633690 DJCFETAHJBRLDE-UHFFFAOYSA-N 425.414 4.933 0 40 IJAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccccc1 22110745 MBXGOZWTSXZPPA-UHFFFAOYSA-N 433.537 4.724 0 40 IJAB O=C1C[C@@H](C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)c2ccccc2N1 22182377 UDXWCKUAMWFUAF-CQSZACIVSA-N 443.381 4.615 0 40 IJAB Cc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 22274926 BQTDIEGKBWAOJN-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1cc(OCC(=O)Nc2nnc([C@@H]3CCCO3)s2)c(C(C)C)cc1Br 28232676 MKEGUFFQLZVBHN-AWEZNQCLSA-N 440.363 4.601 0 40 IJAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)c1ccccc1Cl 32945466 YWFSSWKMZRUIDT-CHWSQXEVSA-N 435.908 4.972 0 40 IJAB C[C@H](c1nc2ccccc2s1)N(C)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 37210667 BRPJJYSWNKTDKL-PUAOIOHZSA-N 444.560 4.867 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c[nH]c4ccccc34)C2=O)cc1Cl 38173172 AFMXZYVRZKOPKE-QGMBQPNBSA-N 441.896 4.505 0 40 IJAB O=C(Nc1nc2ccc(Cl)cc2s1)C1CCN(Cc2nc3ccccc3[nH]2)CC1 44443331 FWILJMLCARUIKA-UHFFFAOYSA-N 425.945 4.677 0 40 IJAB Cc1cc(C(=O)N(C)Cc2ccc(Cl)cc2)ccc1NS(=O)(=O)c1ccccc1 44885869 ZXEVVTPFEJGQTK-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB COc1cc(CNC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)ccc1OC(C)C 44905243 VTRGDGUXXMKEME-HXUWFJFHSA-N 430.976 4.664 0 40 IJAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCCc2c(F)cc(F)cc21 48374834 YXTOHCWHVQWGLC-UHFFFAOYSA-N 427.472 4.532 0 40 IJAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)ccc1NC(=O)C(C)C 57315907 GBJKWNIKXPXTCD-UHFFFAOYSA-N 449.345 4.848 0 40 IJAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)cc4)cc3n2)cc1 57351123 VBILNNPLLUWBBU-UHFFFAOYSA-N 437.297 4.752 0 40 IJAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1 59843179 UQMVIXPNYSYRDN-UHFFFAOYSA-N 427.309 4.606 0 40 IJAB O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1C[C@@H](O)c1ccccc1C(F)(F)F 60522983 DXXZLVMEBWUZIW-HXUWFJFHSA-N 437.421 4.725 0 40 IJAB O=C(CCC1CCCC1)N1CC[C@@H](c2c(C(=O)N3CCOCC3)sc3ccccc23)C1 72352310 GFWRVHYRQORNFT-LJQANCHMSA-N 440.609 4.660 0 40 IJAB Cc1ncsc1C(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N(C)C)sc2ccccc12 72370735 BFLWOYPFHDFNSW-MRXNPFEDSA-N 441.622 4.996 0 40 IJAB Cc1ccc(-c2nnc([C@H](C)N3CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)o2)cc1C 79102139 YQSRDTQJEMYZJP-RTWAWAEBSA-N 432.568 4.752 0 40 IJAB O=C(CSc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)c1ccccc1F 90610265 GKOCOTWHEHFDIX-UHFFFAOYSA-N 437.887 4.812 0 40 IJAB Cc1ccc(C)c(NC(=O)COC(=O)c2nc(-c3cccc(C(F)(F)F)c3)[nH]c2C)c1 95444016 QLNPRVGFCQDGQU-UHFFFAOYSA-N 431.414 4.816 0 40 IJAB Cc1nc(-c2ccc(NC(=O)CSCc3coc(-c4ccccc4)n3)cc2Cl)n[nH]1 95463303 HAPIWILHMMDOBR-UHFFFAOYSA-N 439.928 4.960 0 40 IJAB CCC(CC)[C@@H]1C[C@@H](NC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CCO1 95993994 MSCMJAOKTIGABD-SZGVKKGVSA-N 444.616 4.569 0 40 IJAB O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2)c1cc(Br)cs1 96103656 PVDBBZGLPNQSLQ-AWEZNQCLSA-N 435.343 4.540 0 40 IJAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)s1 96504083 GYDPYLPKPHFOAC-HXWOHKMSSA-N 440.550 4.948 0 40 IJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3ccc(Br)cc3)[nH]2)C1 101085794 KAXZUALALLUABQ-MGPUTAFESA-N 449.418 4.754 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 118913227 QOLRLLFJMZLYQJ-XZTXXJJFSA-N 430.629 4.973 0 40 IJAB in-vitro Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)Oc2ccc(Br)cc2)CC1 219678211 ODLUPJGDTFKNOJ-HNNXBMFYSA-N 437.765 4.527 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 222454075 DPJSBUPGKCNSFG-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1cccc2ccccc12)S(C)(=O)=O 222663502 SKMBVEWBUIXJHQ-UHFFFAOYSA-N 430.957 4.987 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 222670937 WDVVOBFCCWJMGX-OAHLLOKOSA-N 437.367 4.659 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 223066860 LMCZWVPEYDCNFR-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223449696 IALRRVYYIVMLEY-AREMUKBSSA-N 444.575 4.771 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223866167 LKKUFFRZJQNKOA-IBGZPJMESA-N 426.988 4.975 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)cc1C 224281411 YIVBAFYAHJBGDP-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224499037 WPMFKBGRXSXNTF-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB COc1ccc(-c2cnc(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)o2)cc1 224853559 YIVMYORTYYUIIF-UHFFFAOYSA-N 439.943 4.593 0 40 IJAB O=C(Nc1ccc(OCCCN2CCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1 225574458 KSEGBVDGGWXKRH-UHFFFAOYSA-N 440.559 4.767 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 225631795 BADIGHRDLBHXPD-CQSZACIVSA-N 425.331 4.617 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CCc1nc(-c2ccc(Br)cc2)no1 225821026 ABINPZJPOABWBB-HNNXBMFYSA-N 428.330 4.569 0 40 IJAB COc1ccc(OC)c(NC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)c1 225832121 CHAMRSISLXREKN-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CC[C@@H](c4cc(Nc5ncc(C)s5)cc(C)n4)C3)c2c1 257287495 PQFPDZZDMMOFDA-MRXNPFEDSA-N 432.553 4.713 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1NC(=O)c1ccc(Cl)cc1 408550429 DYTBAACUALMWEC-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409006164 YACGNBPOWQSDEL-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4OC)cc3)C(=O)O2)cc1 409009195 ZDLSYLHNJJJVOB-JWGURIENSA-N 443.455 4.658 0 40 IJAB CCCCc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 409252135 CAAPQXSOGAHNSA-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccncc1)c1cc(O)nc2ccc(Br)cc12 606163621 IEKYTWIUPURRBM-NRFANRHFSA-N 434.293 4.617 0 40 IJAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)c1ccnn1C(C)C)C2 643567740 UEWIONMYTVCQOB-PKTZIBPZSA-N 437.632 4.801 0 40 IJAB CCOC(=O)c1ccc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1 721345 FEIPDOYOASQTNG-UHFFFAOYSA-N 434.336 4.526 0 40 IJAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O)c1ccccc1 797327 GUWJWBROTZYSJI-UHFFFAOYSA-N 435.435 4.680 0 40 IJAB O=C(Nc1ccc(F)cc1F)Nc1cccn(Cc2ccccc2Br)c1=O 1354151 CJHUVDUPJKZFKC-UHFFFAOYSA-N 434.240 4.581 0 40 IJAB CCOc1ccc(N2C(=O)C[C@]2(/C=C/c2ccccc2OC)C(=O)NC2CCCCC2)cc1 1380450 JYAAECZNVFKAPS-YJUNHESCSA-N 448.563 4.732 0 40 IJAB O=C(c1cnc(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccc2F)CC1 1381798 RMMWHPXFLHCEGR-UHFFFAOYSA-N 438.506 4.912 0 40 IJAB CCc1ccccc1-n1c(N)c(C(=O)NCc2ccc(C)cc2)c2nc3ccccc3nc21 2253328 YXBZACNCOIAIJY-UHFFFAOYSA-N 435.531 4.957 0 40 IJAB COc1cccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 2257197 HNWOILIGYWMEIQ-UHFFFAOYSA-N 443.805 4.512 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2393181 NCOHSEDPVGXOIG-UHFFFAOYSA-N 426.472 4.549 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)C(C)C)nc3N2)cc1 2423279 OFLRGKAEBZKDBM-MOPGFXCFSA-N 425.920 4.681 0 40 IJAB COc1ccccc1C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2631476 XSGSHPYHPZDAFR-UHFFFAOYSA-N 445.500 4.647 0 40 IJAB CCOc1ccc([C@@]2(O)[C@@H](C)[N+]3=C(CCc4ccccc43)N2c2ccc(OC)cc2)cc1 3185645 AWIWXPLUVISQRA-WINIVTDRSA-N 429.540 4.837 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)n2)c1 3322921 JLFMCPQWMKMONR-SFHVURJKSA-N 440.521 4.637 0 40 IJAB O=S(=O)(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc2c(c1)OCCO2 4521961 YGOHANYJVGFVKE-UHFFFAOYSA-N 425.550 4.726 0 40 IJAB COc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccc(OC)c(OC)c2)no1 9010382 UAPPZNGGELHREB-UHFFFAOYSA-N 431.448 4.682 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2 9036675 JBZSSVWIGODZPL-UHFFFAOYSA-N 445.302 4.802 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1 9076212 UPKUFCDDUCBUIN-UHFFFAOYSA-N 433.961 4.993 0 40 IJAB COc1cc(NC(=O)Nc2cc(C(F)(F)F)ccc2-n2ccnc2)cc(OC)c1OC 9090604 LYCFSVAMCXGKGY-UHFFFAOYSA-N 436.390 4.561 0 40 IJAB O=C(O)c1cc(NCc2cccc(OCc3ccccc3F)c2)ccc1N1CCOCC1 9124122 DBQHMZWONUHVBS-UHFFFAOYSA-N 436.483 4.552 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)o4)=NN32)c(C(=O)O)c1OC 9216379 BFKZXGUFEPNHIE-UZUQRXQVSA-N 434.448 4.546 0 40 IJAB O=C(Nc1ccccc1F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238404 ZBICHAAMRJSZCQ-WOJBJXKFSA-N 449.486 4.621 0 40 IJAB CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 9316827 BZJSSPUQDURRIR-UHFFFAOYSA-N 448.544 4.631 0 40 IJAB CCCCCOc1ccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 9464217 FEHYDKIHIPFZBT-UHFFFAOYSA-N 435.524 4.854 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(OC(F)F)cc2)NC(=O)N1 9540087 FMUMQLXFNZWURM-INIZCTEOSA-N 441.356 4.573 0 40 IJAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1cc2ccccc2o1 9547222 FDFQQBQVGCSRPB-QGZVFWFLSA-N 434.517 4.749 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cccc(NC(=O)c3cccs3)c2)N2CCCC2)cc1 9642831 KVJATYRCIKEHMF-JOCHJYFZSA-N 449.576 4.576 0 40 IJAB OCCCNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1 9648301 NEBIWIBIDPZYDQ-UHFFFAOYSA-N 442.495 4.668 0 40 IJAB O=C(c1cccs1)N1CCN(C(=O)[C@H]2CCCC[C@@H]2c2nc3ccccc3s2)CC1 9712109 RIKRWRYSEIRTES-IRXDYDNUSA-N 439.606 4.616 0 40 IJAB Cc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccc(F)c3)C2=O)c1 9892307 KUVYGJYQTJQBKW-JOCHJYFZSA-N 449.457 4.639 0 40 IJAB Cc1nnc(SCC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)s1 9952343 QPJMZEJXQSONMA-UHFFFAOYSA-N 447.589 4.919 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(C)c(C)c3)cc2)cc1 10009806 HZICPRYJQDEBNX-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB O=C(COc1cc2ccccc2cc1C(=O)NCc1ccccc1)NCc1cccs1 10024337 WEVZLVKWQMDCHO-UHFFFAOYSA-N 430.529 4.527 0 40 IJAB Cc1cc(C)c(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc1C 10775615 JZISEMMPYVCVSI-UHFFFAOYSA-N 432.593 4.510 0 40 IJAB O=C(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)c1ccc2ccccc2n1 11665525 LVNZXNLTCDNUAR-UHFFFAOYSA-N 443.470 4.654 0 40 IJAB COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cc(Cl)ccc4OC)c3)cn2n1 12441291 IECJEJRAJLEACQ-UHFFFAOYSA-N 443.290 4.973 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nc(-c3cccs3)n[nH]2)c1 12620146 QYJZLQLZVKDOEH-UHFFFAOYSA-N 449.561 4.825 0 40 IJAB CCN(Cc1nc(-c2cccc(Br)c2)no1)[C@H](C)C(=O)Nc1ccc(C)cc1 12782767 XOVVYOWQTVOKKU-OAHLLOKOSA-N 443.345 4.657 0 40 IJAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@@H]1CCCN(C(=O)c2ccco2)C1 12796787 HPNBKDFFZMKGSO-ZSHFYGRISA-N 440.543 4.545 0 40 IJAB Cc1cc(Br)c(OCC(=O)N2CCc3sccc3C2)c(Br)c1 12947187 ASRXQLUZEFDNSY-UHFFFAOYSA-N 445.176 4.545 0 40 IJAB Cc1ccc(-c2nnc(S)n2CC(=O)NCCc2c(C)cc(C(C)(C)C)cc2C)cc1 12993499 FOYBDTMTIJKJOJ-UHFFFAOYSA-N 436.625 4.815 0 40 IJAB Cc1sc2nc(CSc3ccccc3)nc(NCC(=O)NCc3ccco3)c2c1C 13126994 WIZODRMAYXVSIO-UHFFFAOYSA-N 438.578 4.922 0 40 IJAB O=C(NCc1cccc(Cl)c1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 13146166 ULUAHJNQGYIQPX-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1ccc(-c2cc(C(=O)N[C@H]3CC(C)(C)Cc4nc(-c5ccncc5)ncc43)no2)cc1 13227114 YBWMJHRNNQLWTP-QFIPXVFZSA-N 439.519 4.946 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)c1 14400261 JQSKKARGKRWGCZ-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB COc1ccc(N2CN=C(c3ccccc3)N=C2SCC(=O)Nc2ccccc2)cc1 15860623 XMZBOMBIIPHIHP-UHFFFAOYSA-N 430.533 4.647 0 40 IJAB COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3CCC(C)C)n2)cc1 16843554 GUIIUKKPBXTXQY-UHFFFAOYSA-N 442.566 4.855 0 40 IJAB Cc1nnc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)s1 16992392 ANBFGGROATYFGW-UHFFFAOYSA-N 446.608 4.528 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@H](C)Oc3ccc(C)c(C)c3)C1)N2 19214152 PEMQDTJGQKLLKZ-JYAXBFRTSA-N 446.542 4.505 0 40 IJAB CCN(CC)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@@H]2CC=CCC2)C1 19526168 MWZHZYKFEHCXQY-QDPGVEIFSA-N 445.607 4.735 0 40 IJAB COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4cccs4)C[C@H]23)c1 19566380 IMNJGZVOWVXKDG-UBFVSLLYSA-N 432.589 4.887 0 40 IJAB CCOc1ccccc1Cc1ccc([C@H]2CCCN(C(=O)c3ccnc(NC)c3)C2)nc1 19690372 AQZIBSQNHMUNSI-QFIPXVFZSA-N 430.552 4.528 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)[C@H]3CC(=O)Nc4ccccc43)c2)cc1 19690696 JDXHZAYNHCDYIX-WIOPSUGQSA-N 441.531 4.855 0 40 IJAB COc1ccc(CC(=O)N2CC[C@H](c3cc(COc4ccc(C(C)C)cc4)[nH]n3)C2)cc1 19696265 NMWTXXMYFOCTAX-NRFANRHFSA-N 433.552 4.679 0 40 IJAB CCN1CCN([C@H](c2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 20193514 PMNWGMNJCRIDQV-HSZRJFAPSA-N 434.609 4.739 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccccc1 22274913 YOIWXMDWXKWBMX-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB O=C(C[C@H]1Sc2ccccc2NC1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 22527671 NYVQHPFTYZUGRQ-RYROAXFFSA-N 440.568 4.903 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 22709167 HJVKSHJYYKZTHY-QMMMGPOBSA-N 426.687 4.842 0 40 IJAB COc1cc(/C=C/C(=O)OC[C@@H]2CC2(Cl)Cl)ccc1OCc1c(C)noc1C 23220771 HUBSNJKHYWSMQW-ZKKXHLJNSA-N 426.296 4.629 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 25368664 JMYZHMDSKXKOGH-SFHVURJKSA-N 434.561 4.787 0 40 IJAB Cc1cc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c3c(C)noc3n2)c(C)o1 27500613 SPAXLTLWUMZIED-NRFANRHFSA-N 448.523 4.958 0 40 IJAB C[C@@H]1Cc2cc(S(=O)(=O)NC3CCCCCCC3)ccc2N1C(=O)c1ccccc1 28207159 NRZNSYVPBISKFA-GOSISDBHSA-N 426.582 4.669 0 40 IJAB Cc1nc(NC(=O)COc2ccc(Cl)cc2)sc1-c1nc(-c2ccccc2)no1 31813595 KCWHRGLRVRBRAE-UHFFFAOYSA-N 426.885 4.839 0 40 IJAB Cc1cc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)ccc1Cl 32116774 PLYDCCKVDNYAET-UHFFFAOYSA-N 449.526 4.897 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Nc2ccccc2)cc1 32843953 ZVJIBDSJRCJDIU-UHFFFAOYSA-N 435.549 4.775 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCc2sccc2[C@H]1c1ccccc1 35361605 GDDGAZNOOMDCPW-XMMPIXPASA-N 433.602 4.964 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1C 57488379 XOYDHNRHTVEJCT-UHFFFAOYSA-N 429.611 4.805 0 40 IJAB CCOC(=O)C(=O)N1c2ccccc2[C@@](C)(c2ccc(Br)cc2)CC1(C)C 59428097 BAODHUMPHJJXLK-JOCHJYFZSA-N 430.342 4.834 0 40 IJAB CC(C)[C@@H](NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987052 OIUJAVHRALERIV-AREMUKBSSA-N 446.547 4.909 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC(c3cc(C(F)(F)F)n4nc(C(C)(C)C)cc4n3)CC2)o1 72341080 YGBIMDJVCDSQDN-UHFFFAOYSA-N 449.477 4.670 0 40 IJAB Cc1nc(C[C@H]2CCCN(C(=O)CCc3ccccc3)C2)cc(Nc2ncc(C)s2)n1 72382305 KKXDAIYLQPKHTE-HXUWFJFHSA-N 435.597 4.707 0 40 IJAB O=C(Nc1ccc(OC(F)F)c(F)c1)N1CCO[C@H](c2ccc(Br)cc2)C1 84393611 AEIRQZXDMWSOLE-INIZCTEOSA-N 445.235 4.795 0 40 IJAB O=C(Cn1c(C(F)(F)F)nc2c1CCCC2)N1N=C(c2cccs2)C[C@H]1c1ccco1 95446957 PANBJHUJGRVRSM-INIZCTEOSA-N 448.470 4.813 0 40 IJAB CO[C@@H](c1ccccc1F)[C@H](C)NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 95463367 AVOQADXXNHMXAQ-AVRWGWEMSA-N 448.538 4.724 0 40 IJAB Cc1n[nH]c(-c2ccc(Cl)cc2)c1CC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95475122 QTYNRHKWOHVSLM-UHFFFAOYSA-N 444.362 4.745 0 40 IJAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2nc3ccccc3[nH]2)C12CCCC2 96343881 MFBUWOJEGYIVTF-HSZRJFAPSA-N 430.552 4.532 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)CC[C@H]3CCCO3)CC2)on1 100743871 JTKTVBAWWRESQW-HSALFYBXSA-N 440.588 4.913 0 40 IJAB CC(C)C[C@H](NC(=O)[C@H](C)c1ccc(C[C@H]2CCCC2=O)cc1)c1nnc2ccccn12 223238002 QTLQUXLPEDJJEU-QIJUGHKUSA-N 432.568 4.648 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1NC(=O)C(C)C 223255378 KGOMJLZMIMWQJO-OAHLLOKOSA-N 432.611 4.531 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 223788764 UXEBMYZFAIREHP-DNQXCXABSA-N 441.560 4.843 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 223807690 PQVFGVRQDQECKZ-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223980452 SOPLSGMRHVPDGA-SANMLTNESA-N 428.576 4.786 0 40 IJAB S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(N2CCOCC2)nc1 223998307 VLKBIZJUEMWQBA-UHFFFAOYSA-N 445.032 4.760 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224048751 DZXCFFAOYYRBDU-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CC(C)Oc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224163798 BKIVMPJTTUJPSD-UHFFFAOYSA-N 442.512 4.690 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)cc1 224306304 FCGFOQPZFWANEE-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 224455885 IYRJDVCFPLVBTP-UHFFFAOYSA-N 426.513 4.597 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)c1C 224746412 BLUMLOHEZIUKLQ-UHFFFAOYSA-N 428.598 4.580 0 40 IJAB O=C(NCCSCc1cccc(Cl)c1)/C(=C/c1ccco1)NC(=O)c1ccccc1 224855188 NBWSFXDQGKFNMO-QNGOZBTKSA-N 440.952 4.754 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1 224860146 VRHBSUJAIMSPPE-VXKWHMMOSA-N 447.951 4.803 0 40 IJAB COc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)cc1 224930420 GRXGSOTXMWWPSP-UHFFFAOYSA-N 444.487 4.964 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1 225216583 DNQODMLKAWFBBG-DEOSSOPVSA-N 440.559 4.769 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225443675 WRUQQAQUJKLMFQ-HSZRJFAPSA-N 445.003 4.875 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C(C)C 225502453 OYINVOZGWKYFHR-ZEQRLZLVSA-N 447.608 4.692 0 40 IJAB O=C1CCC[C@]2(CN(C(=O)C(c3ccccc3)c3ccccc3)C[C@H]2c2ccc(F)cc2)N1 257264771 LVZGNVLQXTZQLT-RBJSKKJNSA-N 442.534 4.623 0 40 IJAB CC1(C)CC(CC(=O)N2CCO[C@H](c3cccc(Cc4ccccc4)n3)C2)CC(C)(C)N1 257324518 WPBGTGRGRIGCBE-DEOSSOPVSA-N 435.612 4.519 0 40 IJAB COc1ccccc1C(=O)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 257342737 ZPYGVQNLMLZNDB-UAPYVXQJSA-N 442.519 4.997 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccccc1Cl 408664415 QRWRCFIJOFJEPP-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB Cc1cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc(C)c1Cl 408706116 VKVYXKKCTGUPNR-MRXNPFEDSA-N 426.900 4.886 0 40 IJAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]12 408732588 SDOXRMMLZNZKJJ-FSAHKVHBSA-N 449.506 4.825 0 40 IJAB CCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409023700 CJINXIGWBDCEDZ-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB CC[C@@H]1CCC2=NN(C(=O)CSCc3ccccc3Cl)[C@](O)(C(F)(F)F)[C@@H]2C1 409178762 OHPVHXMDCBHDOW-RVZJWNSFSA-N 434.911 4.849 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)cc1F 643559362 IZTWUUCPAGVTLS-SANMLTNESA-N 438.543 4.739 0 40 IJAB C[C@H](C(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1cccc(Oc2ccccc2)c1 1889109340 PCCHQRLNCOCMOB-UNMCSNQZSA-N 428.532 4.747 0 40 IJAB Nc1ccccc1Nc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1 625933 QIEGNXHOYBXFAW-UHFFFAOYSA-N 439.523 4.504 0 40 IJAB biogenic COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1Cl 881932 IRMMSVZEWJSADA-UHFFFAOYSA-N 438.896 4.679 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCC[C@@H]3C)n2)cc1 890687 QFTCLRJYFIWMHV-ZDUSSCGKSA-N 425.476 4.664 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1 959610 HNDHEISJWXHLGU-UHFFFAOYSA-N 443.455 4.654 0 40 IJAB biogenic CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N(Cc1ccccc1)Cc1cccnc1 1338360 MAVUQNDDLLHRPN-QHCPKHFHSA-N 430.531 4.754 0 40 IJAB CC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O)C(=O)O 2118200 CETZAPMPQVUURJ-HXUWFJFHSA-N 447.487 4.653 0 40 IJAB biogenic COc1ccccc1[C@@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1c1nc(C)cs1 2235273 YHCJDMAPNOBGRK-GOSISDBHSA-N 438.892 4.970 0 40 IJAB C[C@H]1CCCCN1C(=O)c1cccc(COc2ccc(I)cc2)c1 2754110 MAKHFATWCCVGRY-HNNXBMFYSA-N 435.305 4.885 0 40 IJAB O=C1c2ccccc2N[C@H](c2cc(Br)c3c(c2)OCO3)N1Cc1ccco1 3353078 NEHBJWCXGIMGLW-IBGZPJMESA-N 427.254 4.538 0 40 IJAB O=C(Nc1ccc(F)cc1F)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3608394 ADOFZBZZAAPACW-UHFFFAOYSA-N 448.878 4.622 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](N[C@@H](C)c2ccc(-n3cncn3)cc2)c2ccccc2)c1 7664633 MNWKOVXZYAPSDN-CPJSRVTESA-N 425.536 4.915 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 8590877 UWSDJRGUNBDTOX-UHFFFAOYSA-N 428.517 4.868 0 40 IJAB Cc1coc2cc3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c3cc12 8877132 VKWGHGGAOCCUDA-UHFFFAOYSA-N 432.451 4.678 0 40 IJAB biogenic O=C(c1sc2ccccc2c1Cl)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 9159340 BRAZBYFMAULDEO-OAHLLOKOSA-N 437.945 4.523 0 40 IJAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCC(C(=O)N2CCCCCC2)CC1 9207009 QEFDPCYJZNYNQJ-UHFFFAOYSA-N 443.591 4.950 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCC(c2nc3ccccc3s2)CC1 9216814 KVCOCXNGMJTHBW-UHFFFAOYSA-N 439.610 4.598 0 40 IJAB COc1cc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)cc(OC)c1OC 9391590 YDJJXFPBYIREMA-UHFFFAOYSA-N 445.928 4.551 0 40 IJAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 9408982 DAQKCECIQFDFGU-DEOSSOPVSA-N 445.475 4.528 0 40 IJAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 9499784 IAZPNLZUHLHRBN-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CCOc1ccc(C(=O)CCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 9690618 PJQFJFITXUNYRO-UHFFFAOYSA-N 432.524 4.672 0 40 IJAB COc1cccc(/C=C/C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)c1 9726174 CONYIVWSOVNPTG-YHZGQTRVSA-N 435.545 4.961 0 40 IJAB Cc1nnc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)n1-c1ccccc1 9865406 FCYVRMXZFWVLKS-QFIPXVFZSA-N 442.544 4.835 0 40 IJAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C 10009803 RCIDHTFMWZRQPS-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11072111 NSYZGLWVMCSCJZ-HSZRJFAPSA-N 435.955 4.892 0 40 IJAB Cc1cc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)ccc1N1CCCC1=O 11486626 KWQYUOXXHDQGDG-UHFFFAOYSA-N 430.533 4.679 0 40 IJAB CCCCn1c(S[C@@H](C)C(=O)Nc2cccc(OC)c2)nnc1-c1ccc(OC)cc1 11488803 HQFOTXVLNFKKQN-INIZCTEOSA-N 440.569 4.882 0 40 IJAB O=S(=O)(c1ccc(F)cc1F)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1Cl 12361567 BFPYXGTUKAAMSR-IBGZPJMESA-N 443.302 4.867 0 40 IJAB C[C@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1Br 12777411 DGSKDIXTOQMYIN-AWEZNQCLSA-N 442.313 4.855 0 40 IJAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)COc2ccccc2C(N)=O)cc1 12801536 LQSMVLURQDLJQQ-UHFFFAOYSA-N 440.883 4.647 0 40 IJAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccccc3C(F)(F)F)n2)cc1 12806170 LZWROHAQHREWRH-UHFFFAOYSA-N 433.455 4.760 0 40 IJAB CCOc1ccc(CCNC(=O)c2ccccc2OCc2c(C)noc2C)cc1OCC 12989119 VYWFYISQIVQXIM-UHFFFAOYSA-N 438.524 4.640 0 40 IJAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CCCOc2ccc(Cl)cc2)C1=O 13005024 CUYIQPWBHQBIAG-LJQANCHMSA-N 427.715 4.883 0 40 IJAB Cc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13151202 WCBRJFPUVHSTLK-DEOSSOPVSA-N 433.577 4.827 0 40 IJAB COc1ccc(CNc2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)s2)cc1 13165358 OAFAJQYYBAVCGI-IBGZPJMESA-N 440.594 4.615 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1cccc(Cl)c1)S(C)(=O)=O 13712261 BHHVTIRRBLAIBC-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716819 HDCVLRVYZHQMNX-GOSISDBHSA-N 429.369 4.794 0 40 IJAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc12 14066757 TVWRNPIILNONQQ-SFHVURJKSA-N 425.554 4.811 0 40 IJAB C/C=C/c1cc(C(=O)O[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc(OC)c1OC 16170337 WALMWRQTSIUAFC-XPUAEESYSA-N 436.464 4.570 0 40 IJAB COc1ccc2c(c1)CC[C@H]1C2=NN(c2nc(-c3ccccc3)cs2)[C@@]1(O)C(F)(F)F 16957591 WHSPSQBXFFKVHF-UWJYYQICSA-N 445.466 4.856 0 40 IJAB Cc1cc(C)cc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1 18172683 MUYWASHMUQRTBM-XBLGPDGASA-N 429.362 4.592 0 40 IJAB COc1cc(CN2CCC([C@H](NC(C)=O)c3ccccn3)CC2)ccc1OC1CCCC1 19020508 XWOHWVMBFIETKK-SANMLTNESA-N 437.584 4.501 0 40 IJAB COc1ccc(CN2CCC([C@@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c(F)c1 19236864 YKJALMIXNAZPRP-AREMUKBSSA-N 447.554 4.921 0 40 IJAB O=C(c1cc2c(F)cccc2[nH]1)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1 19376459 QFELQPNZAPAJQV-FQEVSTJZSA-N 427.439 4.883 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccc(F)cc2)C1 19449532 KSGZPCKAOQKPBZ-MHZLTWQESA-N 431.555 4.847 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccc(C)cc3)cc2)CCCN(C(=O)c2ccncc2)C1 19528692 WCCSKIHUIMLNAZ-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19645109 KOWNRXAXXUDPOP-BPUTZDHNSA-N 446.613 4.621 0 40 IJAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 19694451 BWOOAUYOAABILM-QFIPXVFZSA-N 436.506 4.784 0 40 IJAB CC[C@H](NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccc(Cl)cc1 24255871 HHAAPZXEMHYNTG-YJBOKZPZSA-N 439.865 4.687 0 40 IJAB Cc1c(NC(=O)CC2(C(=O)O)CCCCC2)cccc1C(=O)N1CCc2sccc2C1 24941467 IBVXQCXSJZGRIE-UHFFFAOYSA-N 440.565 4.619 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 30011820 SVPDGJTZGNJYID-AWEZNQCLSA-N 444.915 4.871 0 40 IJAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(OCc2ccccc2)cc1 32973889 JOOQGQLYMSYRQI-QHCPKHFHSA-N 438.474 4.937 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)c1 35290906 ATMZMJMWZPQBOF-UHFFFAOYSA-N 442.544 4.910 0 40 IJAB CNC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1 36844662 LDQREVRCQGXYRW-UHFFFAOYSA-N 430.895 4.805 0 40 IJAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)sc2c1CCCC2 39751620 GJVIRIIRUJHQOU-UHFFFAOYSA-N 444.572 4.793 0 40 IJAB Cc1nn(-c2ccc(C(=O)Nc3ccc(OCc4nccn4C)cc3)cc2)c(C)c1Cl 40134893 HSLNFBHHPIYUAR-UHFFFAOYSA-N 435.915 4.707 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)Nc4nccs4)C3)cs2)cc1 40146438 ASHAXQQKZPWJQZ-QGZVFWFLSA-N 440.594 4.881 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(Cc2ccc(Br)cc2)CC1 44933025 IHAQIEATPUVUEV-QFIPXVFZSA-N 427.386 4.855 0 40 IJAB CCOc1ccc(-n2ccn3c(SCc4cccc(C(F)(F)F)c4)nnc3c2=O)cc1 46047744 FHQSHDZDGXKBDV-UHFFFAOYSA-N 446.454 4.590 0 40 IJAB COc1ccc([C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C2CC2)cc1 48301840 SMJUXHQGCZZCRQ-OAQYLSRUSA-N 449.473 4.823 0 40 IJAB COc1ccc(-c2noc(CCC(=O)N(CCc3ccccc3)c3ccccc3)n2)cc1 58156654 GXHSHSBNFMXADS-UHFFFAOYSA-N 427.504 4.954 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccncc2)CC1 72345109 GZIMPRWYDLQEDP-UHFFFAOYSA-N 441.575 4.740 0 40 IJAB Cc1c(C(=O)Nc2ccccc2Cc2nc(-c3ccco3)no2)cnn1-c1ccccc1 96119660 ZUXYCFWDRKXJPF-UHFFFAOYSA-N 425.448 4.667 0 40 IJAB COC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)c1ccccn1 96794920 IDZMASRSRAEOJM-PGMHBOJBSA-N 449.466 4.754 0 40 IJAB O=S(=O)(Nc1ccc(F)c(F)c1F)c1cc(Br)cc(C(F)(F)F)c1 98073035 BIBHUIQEFSSGPA-UHFFFAOYSA-N 434.155 4.686 0 40 IJAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1c4c(ccc5ccccc45)[C@@H]3[C@H]3C=C[C@@H]31)C2 104294031 BBDWXPQPWRNZJE-IRDDVYEBSA-N 439.559 4.660 0 40 IJAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c1 108197135 SXXDHFPAWOXIQG-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 222851465 SWFSZLBIWOVWQE-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 223178327 IDAXMFWIFBSLRF-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223560391 LKTZOZXFAFEYJP-KRWDZBQOSA-N 435.395 4.912 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 224016246 YTCJKZTVGJPLBO-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccccc2Cl)cc1NS(=O)(=O)c1ccccc1 224099447 KCDDNYLFXACXNQ-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c1 224730319 NVNUOXRKXFVQAN-GOSISDBHSA-N 445.401 4.550 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1 225024281 RODPKPGQSDONBI-VWLOTQADSA-N 436.596 4.939 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)c1 225497435 FNNUCUIOBRKKNT-OAQYLSRUSA-N 426.626 4.787 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)c1 225640770 ZFQKFSVZYQDDRG-NHCUHLMSSA-N 436.606 4.761 0 40 IJAB C[C@H]1CCCCN1c1ccc(NC(=O)c2ccccc2I)cc1N 226266238 NMZHASJGJYAKRJ-ZDUSSCGKSA-N 435.309 4.505 0 40 IJAB CCOC(=O)c1cc(I)c(OCc2cccc(Cl)c2)c(OC)c1 226364408 NVLLUIVWUZKDQF-UHFFFAOYSA-N 446.668 4.709 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@](O)(c1ccsc1)c1cccs1 238935414 VLLTZKTUGMYWLI-GOSISDBHSA-N 428.362 4.548 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)c1 257278892 OECHXNNWAOEFJS-IBGZPJMESA-N 445.519 4.543 0 40 IJAB COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1cccc(C)c1 408763521 PIEAMDYWOZQYQD-STZFKDTASA-N 427.456 4.876 0 40 IJAB C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CC(n4ccnn4)C3)c2C1 500525133 WWTCZNPSIVJISE-BAOGPQIGSA-N 435.531 4.646 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@@]3(C2)CN(C(C)C)Cc2c(-c4ccccc4)ncn23)cc1 585106737 HAHBWLFUWLUOTP-MUUNZHRXSA-N 442.607 4.643 0 40 IJAB COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NC(=O)c3ccccc3)c2C(C)C)cc1 719275 HUGWBWXSEQGXMU-UHFFFAOYSA-N 439.533 4.918 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C 862214 HMOKNNCWPTUPSQ-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(N)cc2)n1-c1ccccc1 930582 XFROCOSRHNOVAN-KRWDZBQOSA-N 429.549 4.944 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1 1253909 JGFIRQIMPWWHPJ-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB COc1ccccc1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1 1352934 CLKPFZJRBCQINY-UHFFFAOYSA-N 433.552 4.890 0 40 IJAB COc1ccc(N2C(=O)c3cc(C)nc(SCc4ccc(F)c(F)c4)c3C2=O)cc1 1405538 XKLYGRQVSBLWCL-UHFFFAOYSA-N 426.444 4.770 0 40 IJAB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2193505 SWMLUQMAQMLVTQ-SFHVURJKSA-N 443.883 4.674 0 40 IJAB Cc1cc(Br)ccc1NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2466935 CPPDCDCJKWCCQM-UHFFFAOYSA-N 428.311 4.541 0 40 IJAB CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(Cl)cc1 2715990 WMTBCASVNPSBEI-UHFFFAOYSA-N 429.948 4.564 0 40 IJAB CN(Cc1cccs1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1 3445462 QXIITYQYDZQFBM-UHFFFAOYSA-N 448.013 4.977 0 40 IJAB Cc1ccc2sc(N(Cc3cccnc3)C(=O)[C@@H]3COc4ccccc4O3)nc2c1C 8601589 UHLAWDIHVHZISU-FQEVSTJZSA-N 431.517 4.681 0 40 IJAB Nc1c(-c2nc(-c3ccc(Cl)cc3)no2)nnn1-c1ccc(C(F)(F)F)c(Cl)c1 8619035 JPAHIDXXZLDBMW-UHFFFAOYSA-N 441.200 4.892 0 40 IJAB O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12 8717658 HGFLNNYLVXKBDN-NFBKMPQASA-N 446.304 4.798 0 40 IJAB O=C(Nc1cccc2ncccc12)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 8862399 NWJHFLIFLZFBIV-UHFFFAOYSA-N 439.443 4.566 0 40 IJAB CCOc1c(Br)cc(C(=O)Nc2ccc(Br)cc2)cc1OC 8945435 OLIWSDKXSCPOCH-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063694 RDIFQXVOMNYJJN-UHFFFAOYSA-N 445.966 4.716 0 40 IJAB CCCSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(Br)cc1 9368979 JJMUPQSRAFHQRG-UHFFFAOYSA-N 449.349 4.601 0 40 IJAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)c1cc(Cl)ccc1Cl 9493203 QKBQMBIMHJKFEP-LLVKDONJSA-N 444.311 4.619 0 40 IJAB CCOC(=O)C1CCN(c2ccc(NCc3cc4c(C)cc(C)cc4[nH]c3=O)cc2)CC1 12088322 BMEXBQBBFMDZSU-UHFFFAOYSA-N 433.552 4.537 0 40 IJAB COc1ccc(CN(Cc2cc3cc(C)ccc3nc2Cl)C(=O)N2CCOCC2)cc1 12493682 VHGIHHOUCVPKMR-UHFFFAOYSA-N 439.943 4.660 0 40 IJAB O=C(/C=C/c1ccc2c(c1)OCCO2)Nc1nc(-c2ccccc2)c(-c2ncc[nH]2)s1 12507184 ZHLRINIKWDOMAD-VQHVLOKHSA-N 430.489 4.623 0 40 IJAB CC[C@@H](NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(OC)cc1 12558039 GRHDUUINJHRIIC-HXUWFJFHSA-N 439.581 4.896 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1ccc(F)cc1 12636229 KHVAUSMMNHFETP-SFHVURJKSA-N 446.935 4.633 0 40 IJAB COc1ccc(CN(C)[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)c(OC)c1 12979349 LVZZERAZKUJFBV-VWLOTQADSA-N 434.536 4.833 0 40 IJAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1 13146174 SCVGOLAEPQGTAQ-UHFFFAOYSA-N 448.466 4.875 0 40 IJAB C[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13647094 PMHZRGGNSQXKHV-CVEARBPZSA-N 437.005 4.669 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1 13681585 HFXDGYKVENKLCB-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715848 RFLPXJSWHUYGNN-NRFANRHFSA-N 442.512 4.801 0 40 IJAB Cc1ccc(SCCOc2cccc(/C=c3/sc4nc5ccccc5n4c3=O)c2)cc1 13800221 RXXIXRBIHHGTKZ-XQNSMLJCSA-N 444.581 4.936 0 40 IJAB CCN(C(C)=O)[C@@H](C(=O)Nc1ccc(Br)c(C)c1)c1ccc(F)c(F)c1 14187976 DXKWUSOWZYCSCY-GOSISDBHSA-N 425.273 4.584 0 40 IJAB O=C(Nc1ccc(Cl)cc1)Nc1nc(CC(=O)N2CCCc3ccccc32)cs1 15880631 PASRYGYAMZYCLV-UHFFFAOYSA-N 426.929 4.962 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1OCC 16753019 WXRXTXCPBUORRE-INIZCTEOSA-N 425.485 4.557 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 17098910 LPHGMEGRKZZNRH-UHFFFAOYSA-N 434.517 4.569 0 40 IJAB COc1ccc(CNC(=O)c2cc([C@H]3CCCN(Cc4cccc(Cl)c4)C3)no2)cc1 19555817 DCTQVOFQLSFAGA-IBGZPJMESA-N 439.943 4.646 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2cccc(F)c2)nc(C2CC2)n1 19592100 UCVDUKBQPADGHC-QFIPXVFZSA-N 443.526 4.659 0 40 IJAB CCn1ccc(C(=O)N2CCC[C@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)n1 19690362 AKVFNHMNMQTGGE-IBGZPJMESA-N 442.485 4.927 0 40 IJAB COc1ccc2c(CN3CCO[C@@H](c4c(C(=O)N(C)C)sc5ccccc45)C3)c[nH]c2c1 19697584 IBPMVURVSOVOBF-OAQYLSRUSA-N 449.576 4.667 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2cccc(F)c2)CC1 19700282 YIXQSXYCCXKBPE-UHFFFAOYSA-N 444.550 4.633 0 40 IJAB Cc1nc([C@]2(O)CCCN(C(=O)CC3CCCC3)CC2)sc1CCOc1ccccc1 19738708 SGEQNZSLEOASQO-VWLOTQADSA-N 442.625 4.853 0 40 IJAB O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NC[C@H](c1cccs1)N1CCOCC1 27146139 UAOQGHWYTOODRG-XOJVXBCLSA-N 448.588 4.530 0 40 IJAB O=C(NCc1cccnc1-n1ccnc1)c1ccccc1Nc1cccc(C(F)(F)F)c1 29916904 DMIFMGMAGFAHBX-UHFFFAOYSA-N 437.425 4.960 0 40 IJAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 30592149 HYEHSOQXZVVQJQ-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 30752048 NSIRKCKMASLZOR-LJQANCHMSA-N 426.866 4.865 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3ccccc3OC[C@@H]3CCCO3)n2)c(OC)c1 32492346 DZNHKPCHROQAJO-INIZCTEOSA-N 440.521 4.637 0 40 IJAB O=C(Nc1nc(SCc2ccccc2)ns1)c1cc(=O)c2cc(Cl)ccc2o1 32593838 ZTEDQYUELNSGCC-UHFFFAOYSA-N 429.910 4.843 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 36383516 LWKDJXLYMJUPMP-QHCPKHFHSA-N 429.545 4.611 0 40 IJAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4F)cnc23)cc1 38487071 JMXZCVLFVPWGRB-UHFFFAOYSA-N 443.887 4.565 0 40 IJAB CCc1ccc2nc(NC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)sc2c1 40005093 NGEQLZJWBXDVJJ-UHFFFAOYSA-N 448.474 4.503 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@@H](C)COCC(F)(F)F 58175587 VRVFTSGUZIWQPL-NSHDSACASA-N 431.252 4.517 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c(Cl)c1 67236742 XFNMWWVTNYALPV-UHFFFAOYSA-N 438.940 4.715 0 40 IJAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3cc(F)cc(F)c3)c(=O)c12 67260394 XJSRVZOSRRYARU-UHFFFAOYSA-N 442.472 4.871 0 40 IJAB C[C@@H](OCc1ccccc1)[C@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 71609698 OJELSPMZRJEODW-IQGLISFBSA-N 445.515 4.926 0 40 IJAB biogenic CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4cccc(F)c4)no3)c(C)c2c1 71761905 UTAKFASEYHBIEV-UHFFFAOYSA-N 429.473 4.628 0 40 IJAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@]1(CNC(=O)OC(C)(C)C)CCCC[C@@H]1C 72275030 HHKAFTQIZGHFKB-FYSMJZIKSA-N 443.592 4.524 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2ccc(Nc3cccc(C)n3)cn2)C1 72353367 AWPDYWJGTOMVCT-HXUWFJFHSA-N 446.551 4.631 0 40 IJAB Cc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(c3ccccc3)C23CCCCC3)s1 72400370 XXGYWQMKFZAQFX-FQEVSTJZSA-N 432.549 4.932 0 40 IJAB C[C@H](CCO)CNC(=O)Nc1ccc(-c2nc3cc(Br)ccc3s2)cc1 84637335 JKYCCOAHIJQLLQ-GFCCVEGCSA-N 434.359 4.866 0 40 IJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 95482332 NONNULITZKWIFM-HNNXBMFYSA-N 444.329 4.508 0 40 IJAB CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C 123190015 WBDZTYXCQAXFQG-JXEVQYGQSA-N 434.617 4.890 0 40 IJAB CCOC(=O)c1c(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 197561208 YXGFDOVYTRENJD-UHFFFAOYSA-N 445.581 4.502 0 40 IJAB COC(=O)c1cc(NC(=O)COc2ccc(Br)cc2Cl)ccc1Cl 218943947 LSIRWRLZFXZATR-UHFFFAOYSA-N 433.085 4.560 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccc(C)cc1C 220003752 CZGSBGOHQAOQFV-HSZRJFAPSA-N 428.598 4.605 0 40 IJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(N2CCCCS2(=O)=O)c1 222552286 UALISKMRUCLNHG-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 222998369 GTAPIJKSFQTQSR-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223814483 JJIGAESZOTWNBP-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)cc(C)c1 223862843 VHMQEMJFPRRTPB-INIZCTEOSA-N 437.367 4.542 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3)c(Cl)c2)cc1 224023786 XTOIFVMFVISKLF-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224077075 LEFKDNHLKKOIBY-GOSISDBHSA-N 433.017 4.763 0 40 IJAB CCCC[C@H](CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 224325166 FPJFOYOKIGXWRJ-SFHVURJKSA-N 440.675 4.775 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccccc2OC)S(C)(=O)=O)cc1 224740980 AEDGWIKXTRLSQG-IBGZPJMESA-N 446.613 4.608 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1NC(C)=O 225312674 QOHOAQHRXDWMRI-XZOQPEGZSA-N 449.580 4.608 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)[nH]c1C 225542545 TWXUARGEHCSLLU-ZEQRLZLVSA-N 447.608 4.590 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSC3CCCC3)ccc2C)cc1 225580773 COGDKNIHTZLUKF-UHFFFAOYSA-N 432.611 4.510 0 40 IJAB COc1ccccc1OC[C@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1 225786848 VSYKPVCTIAQGPF-NSHDSACASA-N 429.767 4.865 0 40 IJAB COc1ccc(CCC(=O)N2CC[C@@H](c3cc(Nc4ccc(F)cn4)cc(C)n3)C2)cc1 257230036 GAMOLFOODZXYRK-LJQANCHMSA-N 434.515 4.625 0 40 IJAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)CN3CCCCC3)CC2)n1 257256847 KNCZPTKYRUHWQL-AQYVVDRMSA-N 435.616 4.538 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1cc(Cl)ccc1Cl 408653805 ASCDAFMBQHZRLK-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB O=Cc1cc(Br)c(OCc2cccc(F)c2)c(I)c1 408856877 LUIPCTBXYLROAF-UHFFFAOYSA-N 435.030 4.584 0 40 IJAB Cc1ccc(C)c(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c1 409025974 CHUQICCDVJTURL-UHFFFAOYSA-N 426.582 4.505 0 40 IJAB Cc1cc(C)c(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@@]2(O)C(F)(F)F)c(C)c1 409119890 UGCNVYFYQPHYLR-GSHUGGBRSA-N 440.506 4.902 0 40 IJAB Cc1cc(C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)c(C)n1Cc1ccncc1 545146805 VGGAKOYFHBZCEJ-SANMLTNESA-N 435.531 4.944 0 40 IJAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)NCC(C)(C)c3cccc(F)c3)C2)cc1 558889807 OVPSSWGCRWCGIN-IBGZPJMESA-N 440.563 4.655 0 40 IJAB Cc1cnc(Nc2cccc(CC3CCN(Cc4ccc5nccnc5c4)CC3)n2)s1 585262725 ZJZLMQBTCQQBEQ-UHFFFAOYSA-N 430.581 4.988 0 40 IJAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@H]2CCCN(C(=O)/C=C/c3ccccc3)C2)n1 585292060 JKZPWZJQSPDNNV-LEQVUBRHSA-N 427.552 4.960 0 40 IJAB O=C1C[C@@H]2CCN(C(=O)c3cccs3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646209 DNTSCRKUXLESPQ-ICSRJNTNSA-N 447.560 4.700 0 40 IJAB O=C(Nc1cccc(Oc2ccccc2)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 702463 JYHFQMPCBAJMGP-UHFFFAOYSA-N 442.562 4.580 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)no1 814817 ISMODRCIMBPFGK-UHFFFAOYSA-N 441.296 4.735 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1cccc(Cl)c1 915247 PZKNHBBSWGYCOB-UHFFFAOYSA-N 449.967 4.967 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H](C)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380594 SYYXOAZZJFXVEI-INIZCTEOSA-N 445.489 4.731 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1 2353994 BRBKQJZZLVNXPP-UHFFFAOYSA-N 444.969 4.956 0 40 IJAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2Cl)c1 3024410 SRBFNUFJJXRGTO-UHFFFAOYSA-N 446.931 4.942 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 3261259 MLZQNWZHEAPLOX-QMMMGPOBSA-N 438.094 4.644 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)cc1OC 3322706 VUAZRSLWYFMCJO-UHFFFAOYSA-N 427.456 4.959 0 40 IJAB COc1cc(C(=O)Oc2ccc(F)cc2Cl)ccc1OCC(=O)Nc1ccc(F)cc1 3343296 PXPAYTJWGPFHJU-UHFFFAOYSA-N 447.821 4.864 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nc2nc(C)cc(C)n2n1)c1ccccc1 8750400 VWFUWLIAOAULEP-FQEVSTJZSA-N 433.537 4.530 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nc3ccccc3n2C)cc1 8860875 YXXAGPZHXINDFO-UHFFFAOYSA-N 446.532 4.565 0 40 IJAB O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc(-c2ccccc2)cc1 9128840 WPIKTCSKNUGBMR-UHFFFAOYSA-N 430.817 4.999 0 40 IJAB O=C(Nc1ccccc1Cl)[C@@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189599 JOGAHSIPWPPRKX-SFHVURJKSA-N 439.972 4.958 0 40 IJAB biogenic CCc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9197085 MOVYQEULLHWWQP-UXHICEINSA-N 441.988 4.763 0 40 IJAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1 9415230 LANULGQIRQYGJW-UHFFFAOYSA-N 433.537 4.538 0 40 IJAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)cc1 9428775 LLCIBXQNLPYEIJ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CC(=O)c1ccc(N2CCN(c3nc(-c4cccnc4)nc4sc(C)c(C)c34)CC2)cc1 9581187 XRFQGKNSKWXFKE-UHFFFAOYSA-N 443.576 4.899 0 40 IJAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)N(Cc1ccccc1)[C@H](C)Cc1cccs1 9884752 ACVQABJFGIORGG-RJDQKLELSA-N 443.576 4.701 0 40 IJAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1 10059527 LRVVHBFXRGXUJR-VWLOTQADSA-N 435.907 4.746 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)C(=O)Nc1ccccc1 12494038 STNDWLVKAOQNTN-KRWDZBQOSA-N 430.533 4.818 0 40 IJAB O=C(CSc1nc2ncc(Cl)cc2[nH]1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12582386 ZFNJRXZXTMGQHX-GFCCVEGCSA-N 443.985 4.719 0 40 IJAB Cc1sc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)nc1-c1ccccc1 12631270 OVMCCTNPKFCDQQ-HXUWFJFHSA-N 443.528 4.917 0 40 IJAB CC[C@@H]1CCc2sc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cc2C1 12794733 JJERGYOYEXWTBH-CYBMUJFWSA-N 435.387 4.736 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)N2CCC[C@H](c3nnc4ccccn34)C2)cc1C 12922133 KXDJHZGXSQFLDQ-IBGZPJMESA-N 443.576 4.912 0 40 IJAB COc1ccc2c(CC(=O)N(Cc3ccc(OC(F)F)c(OC)c3)C3CC3)coc2c1 12984962 HMMHDUYWUQVTGQ-UHFFFAOYSA-N 431.435 4.785 0 40 IJAB CC1=C(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](c2ccc(Cl)cc2)NC(=S)N1 13060601 SKYATIKWSZWLKC-MRXNPFEDSA-N 441.862 4.670 0 40 IJAB NC(=O)N[C@H](CC(=O)Nc1cccc2ncccc12)c1cccc(Oc2ccccc2)c1 13112643 PUSZVWRXPQYPMT-HSZRJFAPSA-N 426.476 4.765 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3cccc(C)c3)cc2C)cc1 13673470 SKAZJHJHZZNKRM-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB Cc1oc2cc(OCC(=O)N3CCc4sccc4C3)ccc2c(=O)c1-c1ccccc1 14343695 BTEQFAMAWDHEKS-UHFFFAOYSA-N 431.513 4.794 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C[C@@H](C)c2ccccc2)C1 19456095 ZUUYYBLBKRDYCG-SKCUWOTOSA-N 427.592 4.923 0 40 IJAB Cc1ccc([C@H](NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)c2ccccc2)cc1 20110310 TYOWDGKLCGGXHV-OAQYLSRUSA-N 428.941 4.539 0 40 IJAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449453 CANRMFLDXAOLGE-QGZVFWFLSA-N 438.524 4.835 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 20458398 DORJJEZKGWXWID-UPCLLVRISA-N 436.533 4.553 0 40 IJAB CCc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc1 21156935 PTEXHXHDEABROG-UHFFFAOYSA-N 428.492 4.788 0 40 IJAB O=C(C[C@@H]1Sc2ccccc2NC1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 22527667 NYVQHPFTYZUGRQ-BBPDEKDOSA-N 440.568 4.903 0 40 IJAB O=c1cc(CSc2nnc(Cc3ccccc3)o2)c2ccc(Br)cc2o1 22533808 SETJEJSZWOGBLO-UHFFFAOYSA-N 429.295 4.822 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2csc(COc3ccc(F)cc3)n2)sc(C)c1C 22979844 WRTSQSAZKANQIY-UHFFFAOYSA-N 448.541 4.897 0 40 IJAB Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c1 27016980 NVGZHEJBLNKIJJ-IWIPYMOSSA-N 448.551 4.926 0 40 IJAB Cc1cc2oc(C(=O)Nc3nc(-c4ccc(Br)o4)ns3)cc(=O)c2cc1C 28402884 BCOOPRIEEBRBMT-UHFFFAOYSA-N 446.282 4.536 0 40 IJAB O=C(NCc1cccnc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 31817856 QYWLJKROHANYLJ-VWLOTQADSA-N 439.559 4.841 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)c3ccc(C)cc3oc2=O)cc1OC 32895193 UJRGZGLQZRKFRX-OAQYLSRUSA-N 435.520 4.723 0 40 IJAB CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cn4c(C)cccc4n3)cs2)cc1 32950654 MOKYZHPSTCQBIZ-UHFFFAOYSA-N 434.521 4.703 0 40 IJAB COc1ccc(C(=O)c2sc3sc(C(=O)c4ccc(OC)cc4)c(N)c3c2N)cc1 36559061 IOQYFJHQSFVUAY-UHFFFAOYSA-N 438.530 4.606 0 40 IJAB CCN1C(=O)/C(=C/c2cn(CCCOc3ccc(C)cc3)c3ccccc23)N(C)C1=S 39556449 KKVYSUHPFIMANM-KQWNVCNZSA-N 433.577 4.839 0 40 IJAB O=c1[nH]c(N2CCc3ccccc3C2)nc2c(-c3cccc(Br)c3)csc12 42379796 GCFBXBYXLUCWIY-UHFFFAOYSA-N 438.350 4.977 0 40 IJAB O=c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cc3c(cc2o1)CCC3 58162295 OSGBAYZPWRQVTQ-UHFFFAOYSA-N 428.454 4.623 0 40 IJAB O=C(Nc1ccc(N2CCN(C3CC3)CC2)cc1)c1cccc(NC(=O)C2CCCCC2)c1 58300402 LWLFDDRWRMBSTK-UHFFFAOYSA-N 446.595 4.742 0 40 IJAB COc1ccccc1-c1noc(-c2nn(-c3cccc(Cl)c3)c(=O)c3ccccc23)n1 64949861 NKRGXOLKYUKEHX-UHFFFAOYSA-N 430.851 4.765 0 40 IJAB Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)NC1CCN(Cc2ccccc2)CC1 71326764 XYPMFOQMAMVKSD-UHFFFAOYSA-N 441.988 4.638 0 40 IJAB O=C(c1sc2ccccc2c1C[C@@H]1CCCCCN1Cc1ccccn1)N1CCOCC1 72380095 HRGLJZOKOFXMNX-NRFANRHFSA-N 449.620 4.756 0 40 IJAB COC(=O)c1nc(NC(=O)c2nc(C)sc2C(C)C)sc1CCc1ccccc1 72402172 RYLRPIOEZQVONK-UHFFFAOYSA-N 429.567 4.856 0 40 IJAB CC(C)(C)OC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2 95642816 CFPWOTOHSIAWSD-UHFFFAOYSA-N 446.594 4.682 0 40 IJAB COc1nc(C(=O)N2CCC(Oc3cccc(Br)c3)CC2)cc2ccccc12 95940103 FPYBOEOYPUDGPL-UHFFFAOYSA-N 441.325 4.690 0 40 IJAB O=C(CN1CCC(c2nnc(-c3ccsc3)o2)CC1)Nc1ccccc1C(F)(F)F 96024416 OCJOXTIBKFRQFJ-UHFFFAOYSA-N 436.459 4.635 0 40 IJAB C[C@@H](NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)[C@H]1C[C@@H]2CC[C@@H]1C2 100860169 ODIIVLYKLUMYRF-MUIFIZLQSA-N 428.458 4.970 0 40 IJAB O=C1S/C(=C\c2ccc(I)o2)C(=O)N1Cc1ccc(Cl)cc1 106688460 RRRKXOIJCUHJMB-GHXNOFRVSA-N 445.665 4.774 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)C1=O 205693229 QVFGTUBLRRPQMK-FYJGNVAPSA-N 434.517 4.597 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223149776 PBIDGNDAKUWALF-SFHVURJKSA-N 427.759 4.743 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCc2ccc(Cl)cc2)ccc1C 223939967 MECSZVTWALWORD-UHFFFAOYSA-N 442.968 4.730 0 40 IJAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1)c1ccc(C)cc1 223985978 QWVZEGLMZAZJRQ-HSZRJFAPSA-N 438.549 4.686 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(F)c(F)c2)c(Cl)c1)S(=O)(=O)c1ccccc1 224233927 JTGNYZINGGGDKW-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1C 224265470 GFNNBIIERUYKLH-IBGZPJMESA-N 430.976 4.525 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 224762694 VVYFQAVTOWCOSL-XMMPIXPASA-N 442.575 4.873 0 40 IJAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1C 225041264 HWRWVKRVRHNTOV-RPWUZVMVSA-N 433.625 4.995 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1 225581258 CGIPYTYTBQRJRW-UHFFFAOYSA-N 439.314 4.770 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)s1 225605161 FJINLIAAOZMQOZ-SFTDATJTSA-N 440.569 4.592 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)N(C)C)CCN(Cc3ccncc3)CC2)c1 257244737 IMPFQVDSZGITIR-UHFFFAOYSA-N 427.592 4.970 0 40 IJAB O=C(c1cccc2ncccc12)N1CCC[C@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1 257258732 KVGPGAZQXPJEDP-OSPHWJPCSA-N 440.902 4.870 0 40 IJAB CC1(C)CCCN(C(=O)[C@@H]2C[C@H](c3ccn(-c4ccccc4)n3)[C@H](c3cccc(F)c3)N2)C1 257282432 OTTOSCFNUZCGML-VJTSUQJLSA-N 446.570 4.847 0 40 IJAB O=C(N1CCC2(CC1)C[C@@H](Oc1ccccc1)CO2)C1(c2ccc(Cl)cc2)CCC1 257329927 XMBIBXCIMZFFJD-JOCHJYFZSA-N 425.956 4.991 0 40 IJAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1 257337710 YUBSBNXCFRVEFA-QFIPXVFZSA-N 439.519 4.534 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2cccc(OC(C)C)c2)cc1 408627651 ODKSVNLGNOJFFF-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CCn1c(S/C(=C\c2ccc(Cl)cc2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408630761 AVALKBHKSSACDX-NVMNQCDNSA-N 445.928 4.853 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)CCc3ccccc3)c2)CC1 408700429 FUXYDLPSKMBBND-SFHVURJKSA-N 449.016 4.512 0 40 IJAB O=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)N1 408916974 JVVAKIUZQZLBFY-VGOFMYFVSA-N 442.096 4.515 0 40 IJAB COc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)O2)cc1 408985429 KPVXPBRSQROORC-STZFKDTASA-N 433.847 4.912 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OC)ccc4ccccc34)C2=O)cc1 409172290 BUWVSJGUSJUDBK-FYJGNVAPSA-N 448.500 4.532 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 409199215 BWRYYRFBIILTAG-RGVLZGJSSA-N 443.496 4.640 0 40 IJAB CN(c1ccc(Oc2ncncc2-c2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1 540350231 YNOREEKYIQIPNT-UHFFFAOYSA-N 435.480 4.900 0 40 IJAB COC[C@H](C)N(C(=O)CSc1nc2ccccc2[nH]1)c1c(C)cccc1[C@@H](C)OC 575442890 GAPMTSWUMXOZBC-DLBZAZTESA-N 427.570 4.739 0 40 IJAB CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc(C)cc1 906809 MZLMFOIQFHKKPC-HNNXBMFYSA-N 429.977 4.991 0 40 IJAB COc1ccccc1C(=O)Nc1ccc2nc(C3CC3)n(Cc3ccc(C)cc3)c(=O)c2c1 1347231 CUIAYCWJZUSVIM-UHFFFAOYSA-N 439.515 4.892 0 40 IJAB Cc1ccc2cc(CN(CCc3ccccc3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1 1352855 YLBKLJLEISOKEX-UHFFFAOYSA-N 425.532 4.791 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccccc2)S1 2192163 IZCMJEUFJOXAEO-JOCHJYFZSA-N 439.562 4.802 0 40 IJAB O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1 2298789 BISAEKLFYMCWFS-LFVJCYFKSA-N 443.934 4.951 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccc(Br)cc2)OC1=O 2313220 TZSBNXHWSKDOHB-BOPFTXTBSA-N 442.700 4.941 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 2623231 OSAPYIWJPODNIF-UHFFFAOYSA-N 427.504 4.944 0 40 IJAB CCCC(=O)N[C@H](Nc1sc2c(c1C(=O)OCC)CCCC2)C(Cl)(Cl)Cl 2667027 SWISHVFGUBNDLS-MRXNPFEDSA-N 441.808 4.828 0 40 IJAB Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)c1C 2716388 ZNTALTYZDYXKMQ-UHFFFAOYSA-N 432.495 4.659 0 40 IJAB COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccccc1Cl 2797064 RYSNGHNDHPWCCI-UHFFFAOYSA-N 432.303 4.707 0 40 IJAB Cc1cccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCCC4=O)ncnc32)c1 2974722 XVJTZCITXXASCI-UHFFFAOYSA-N 425.536 4.820 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1 3301306 JIWDOVVIEBXJKS-UHFFFAOYSA-N 431.323 4.996 0 40 IJAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1c(F)cccc1Cl 3415702 BNNLIAYZAYCRFL-UHFFFAOYSA-N 425.891 4.802 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(C)cc1 6280161 ZEIFNYFNQHXWCN-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB COC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 8440005 JNYDVVWYTHQFGT-UHFFFAOYSA-N 443.521 4.567 0 40 IJAB CC(=O)Nc1ccc(NC(=O)Cc2c(C)c3cc4c5c(oc4cc3oc2=O)CCCC5)cc1 8791373 SZJAASFWELQQBT-UHFFFAOYSA-N 444.487 4.866 0 40 IJAB biogenic COCCNc1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)s1 8850745 AKYXPNZVOLFDNF-ZETCQYMHSA-N 441.793 4.676 0 40 IJAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccccc1Cc1ccccc1 8945237 KXMWGYRSPQBRMT-DEOSSOPVSA-N 428.532 4.824 0 40 IJAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9209035 RTDDROVSWJKNNM-UHFFFAOYSA-N 432.505 4.824 0 40 IJAB CCOCCCNCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(OC)cc1 9223525 VDTDEKGAUFRGBW-SANMLTNESA-N 445.563 4.542 0 40 IJAB O=C(CSc1cn(Cc2ccccc2)c2ccccc12)NCc1ccc2c(c1)OCO2 9394338 DTASUEWNNJAWTB-UHFFFAOYSA-N 430.529 4.827 0 40 IJAB O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)Nc1nc2ccccc2s1 9438746 RIBBVMIUYLNHLN-UHFFFAOYSA-N 440.484 4.702 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1 9539804 DAJIOAJIRMMUHK-MRXNPFEDSA-N 443.347 4.991 0 40 IJAB CC1(C)Cc2c(sc3c2c2nc(-c4ccccc4)nn2c(=O)n3Cc2ccccc2)CO1 9576247 CRQDIJIKYHXMBH-UHFFFAOYSA-N 442.544 4.672 0 40 IJAB Cc1sc2ncnc(N3CCC(C(=O)Nc4ccnn4C4CCCCC4)CC3)c2c1C 9670764 QPLNMUCYOCJUQX-UHFFFAOYSA-N 438.601 4.865 0 40 IJAB COc1ccc(NC(=O)[C@@H](Sc2nnnn2C2CCCC2)c2ccccc2)cc1Cl 9739562 KWAPPWFGMKIUAU-IBGZPJMESA-N 443.960 4.922 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)c3c(C)nn(Cc4ccccc4)c3C)cc2)cs1 9782948 DIBNVLYAMUHHNO-UHFFFAOYSA-N 430.577 4.953 0 40 IJAB Cc1cc(-c2csc(NC(=O)CCn3c(=S)[nH]c4ccccc4c3=O)n2)c(C)s1 9804256 JDLYPZYHOLHQKW-UHFFFAOYSA-N 442.591 4.890 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ncc(C(F)(F)F)cc1Cl 9949774 FKIAYNGPHKQMLM-UHFFFAOYSA-N 432.786 4.674 0 40 IJAB CN1C(=O)c2ccc(NC(=O)Cc3csc(-c4c(Cl)cccc4Cl)n3)cc2C1=O 12978802 SFVQBRZBEZGRGO-UHFFFAOYSA-N 446.315 4.524 0 40 IJAB C[C@H](NC(=O)[C@@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccc(F)cc1 12980775 MOHLZOMFCAOBSI-VHSXEESVSA-N 446.857 4.899 0 40 IJAB Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c(C)n1Cc1ccco1 13141993 LUGLMKHVUWUPJB-UHFFFAOYSA-N 428.488 4.823 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)COc3ccc(Cl)cc3C(N)=O)cc2)cc1 14109277 MMVFOSKXISLEQT-UHFFFAOYSA-N 440.883 4.647 0 40 IJAB COc1cc(CN(C)Cn2[nH]c(/C=C/c3ccc(C)o3)nc2=S)ccc1OC(F)F 14234196 CBTLYYLDDBJLKM-VQHVLOKHSA-N 436.484 4.712 0 40 IJAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(F)c(Cl)c3)[nH]c(=O)c2c1C 15014611 UILYHTXRAJTGJI-SNVBAGLBSA-N 425.938 4.654 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 15643172 SRCQRKNXNKUBFG-UHFFFAOYSA-N 434.561 4.701 0 40 IJAB COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O 16189808 MLSHJBGEZNZJEB-GRSHGNNSSA-N 440.908 4.552 0 40 IJAB Cc1oc(-c2cccc(Cl)c2)nc1COC(=O)c1nnn(-c2cccc(F)c2)c1C 16844387 JJTGMGXALCLVLR-UHFFFAOYSA-N 426.835 4.689 0 40 IJAB Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)C(=O)Nc1cccc(Cl)c1C 16991316 MKJMHGDPXBNSAJ-UHFFFAOYSA-N 431.920 4.517 0 40 IJAB Cc1ccc(-c2ccc(C[C@]3(C(=O)N(C)C)CCCN(C(=O)c4ccncc4)C3)cc2)cc1 19212445 CCSPARCELWIIAH-MUUNZHRXSA-N 441.575 4.610 0 40 IJAB CCn1cc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)c2ccccc21 19524762 UCMXEHYGSBTWKO-DHIUTWEWSA-N 440.971 4.699 0 40 IJAB Cc1cccc(CN2CCC[C@H](c3ncc(C(=O)NCc4ccc(F)cc4)c(C)n3)C2)c1 19765486 GRTCFVDKEJPLGI-QFIPXVFZSA-N 432.543 4.542 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cc(Cl)ccc2O)C12CCCCC2 20718794 BDWDEJFMDDSXFJ-OAQYLSRUSA-N 442.943 4.573 0 40 IJAB Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1 21159446 AOAJAGJXWRKYKA-UHFFFAOYSA-N 444.604 4.987 0 40 IJAB COC(=O)c1cc(CSc2nc(CN3CCCC3)nc3sc(C)c(C)c23)oc1C 24068633 WNKPQJPNDDJYON-UHFFFAOYSA-N 431.583 4.884 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)Nc1ccnn1Cc1cc(Br)cs1 24757134 FTFVQQLLWKWRPD-UHFFFAOYSA-N 444.713 4.565 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)sc2c1 27969969 PZVFSDIIMJOQNI-UHFFFAOYSA-N 427.327 4.864 0 40 IJAB Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(CCCOC(C)C)C3=O)cc1C 27991730 VQVLRFRXEHYLAF-XMMPIXPASA-N 437.515 4.899 0 40 IJAB COc1ccc(-c2cc3n(n2)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC(O)=N3)cc1 32070650 RJGXGLAYCFUBJY-QGZVFWFLSA-N 430.386 4.749 0 40 IJAB COc1cccc(-c2nnc(SCc3nc(-c4ccccc4)no3)n2Cc2ccco2)c1 32945020 IWJKMDGNPAUZCQ-UHFFFAOYSA-N 445.504 4.937 0 40 IJAB Cc1cccc(-c2csc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)c1 35897969 VLTWGNINTMPOKA-JFRXWTBNSA-N 439.533 4.750 0 40 IJAB COCc1nn2c(ncc3c(=O)n(Cc4ccc(C)cc4)ccc32)c1-c1ccc(Cl)cc1 40397764 JYAITINZSJWGLR-UHFFFAOYSA-N 444.922 4.868 0 40 IJAB COc1ccc(-c2cc(NC(=O)COc3cc(C)cc(C)c3)n(-c3ccccn3)n2)cc1 41156995 GILNHVMRSVATQR-UHFFFAOYSA-N 428.492 4.577 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 44850525 FQJTUKXVCJPORH-UHFFFAOYSA-N 442.968 4.952 0 40 IJAB Cc1noc([C@H]2CCCN(C(=O)c3ccccc3Oc3cccc(Br)c3)C2)n1 65104028 CCXLREYSWTXOMM-HNNXBMFYSA-N 442.313 4.953 0 40 IJAB O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1 72330481 DFWWUGIMIGGTDE-LVXARBLLSA-N 435.518 4.672 0 40 IJAB Cc1nc2ccccc2nc1COC(=O)COc1ccc2ccccc2c1Br 84057577 ZKOQLGVDBYDCDN-UHFFFAOYSA-N 437.293 4.976 0 40 IJAB COc1cc(/C=C/C(=O)N(CCc2cccs2)Cc2ccoc2)cc(OC)c1OC 90612370 PFKVDNXXCOBMLE-VOTSOKGWSA-N 427.522 4.652 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H](O)c3ccc(OCCc4ccccc4)cc3O2)C1 96319618 MPYDYYQIRLHPIQ-SQJMNOBHSA-N 425.525 4.504 0 40 IJAB Cc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc(C)c1Cl 102139726 BXIYIWNAVDDZBX-HJEMKOJISA-N 447.918 4.734 0 40 IJAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102329331 UKFUSVVOLJNPEO-ZULIPRJHSA-N 447.512 4.816 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 105287125 IQOKTAFFLKWFOP-ZZCKCESHSA-N 445.512 4.725 0 40 IJAB COc1cccc(S(=O)(=O)Nc2ccc(-c3csc(Nc4cccnc4)n3)cc2)c1 208006475 LYOZPYSCUWPMEA-UHFFFAOYSA-N 438.534 4.758 0 40 IJAB C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 219753333 VUYKPBFZUIGWJM-KKSFZXQISA-N 449.016 4.668 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1 223045211 SVDLIDKMEHUMRT-NHCUHLMSSA-N 426.973 4.535 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccco1 223128138 CNOAQXSSTIBQHC-HSZRJFAPSA-N 438.955 4.989 0 40 IJAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223357317 URTUWEFQEQZPFK-DHIUTWEWSA-N 430.533 4.647 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223506271 UCGXLGQJXGKWMR-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223516419 OKJXYDNJXZAMSX-JOCHJYFZSA-N 440.653 4.913 0 40 IJAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223545507 UMUYFFZSCQAVBO-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1C 223969870 JVTYDTLYWAXTGE-QFIPXVFZSA-N 426.513 4.816 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)cc1 223982530 LIOYUSICYGVEOS-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(CN(C)C(=O)c2cccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224274021 JSPZOALBIVOOLW-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N(C)Cc3cccc(C)c3)ccc2C)cc1 224505663 PYEWVWJBAFVZSZ-UHFFFAOYSA-N 436.577 4.709 0 40 IJAB CCN(c1ccc(C(=O)NCc2ccc(C(C)C)cc2)cc1)S(=O)(=O)c1ccccc1 224508110 XIHDZKMMFFPXMP-UHFFFAOYSA-N 436.577 4.955 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(F)cc1 225127729 VIFBKDKGXYGKNO-XMMPIXPASA-N 440.559 4.769 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1OC 225176317 KEDKBGLMOLUGFD-NHCUHLMSSA-N 438.578 4.677 0 40 IJAB COc1ccc(CNC(=S)Nc2ccc(Br)c(Cl)c2)c(OC)c1OC 225526353 WKYOIBKNALPHBH-UHFFFAOYSA-N 445.766 4.615 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3F)CCOCC2)ccc1OCC(C)C 225774880 GTPGSWHHIFOCLO-UHFFFAOYSA-N 443.515 4.724 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)c1 225922439 QCNVIDAZOCFDAJ-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC(C)(C)C)CC1 257260396 LCRPRWUSXISEGM-UHFFFAOYSA-N 435.612 4.862 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccccc3C)cc2C)cc1 260565452 OGTALLYBGQRVRZ-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CC(C)OCCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705222 ZVAHTIINUKQQFG-QHCPKHFHSA-N 447.000 4.659 0 40 IJAB O=C(CSc1n[nH]c(COc2ccccc2F)n1)Nc1ccc(Cl)cc1Cl 409384339 ADWAKQGCVKSWDV-UHFFFAOYSA-N 427.288 4.560 0 40 IJAB Cc1cc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)sn1 1561890594 QCGOYNGBIXQVHJ-SFHVURJKSA-N 437.384 4.624 0 40 IJAB COc1ccccc1OC(=O)[C@@H](C)Oc1ccc(Br)cc1Br 682571 MVYQMDMWTIPWKN-SNVBAGLBSA-N 430.092 4.593 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 686629 NBGFBYNTQKUALK-XLIONFOSSA-N 430.618 4.787 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)CC2=O)cc1 712380 ILTBGFBWKKNKCG-HSZRJFAPSA-N 427.500 4.695 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 726850 KDIFQEDAGALVJZ-UHFFFAOYSA-N 430.817 4.999 0 40 IJAB Cc1cc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C 914810 SHKMPMKCDNBOCM-UHFFFAOYSA-N 442.556 4.808 0 40 IJAB O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1 916234 TZGUTELIYIERGW-UHFFFAOYSA-N 448.523 4.775 0 40 IJAB CCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(C(=O)OC)cc2Cl)cc1OC 1744737 XSVJISABOFPPTP-VQHVLOKHSA-N 433.888 4.585 0 40 IJAB Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)ccc12 2317299 VDTBBDNIVPZQHA-IBGZPJMESA-N 443.883 4.926 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1cccc2ccccc12 2379360 KTDYLQMEWABELH-UHFFFAOYSA-N 441.516 4.865 0 40 IJAB CCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)c(C)oc2c1 2426148 BVZCDOLNOPLMKZ-UHFFFAOYSA-N 433.254 4.598 0 40 IJAB biogenic CCOC(=O)Nc1ccc2c(COC(=O)c3cc4c(s3)CC[C@H](C)C4)cc(=O)oc2c1 3380961 YAUNUTDLSUKWAC-ZDUSSCGKSA-N 441.505 4.905 0 40 IJAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 3413357 DCLXLOBEEMIZJK-LBPRGKRZSA-N 443.550 4.631 0 40 IJAB CC(C)C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(F)cc1 3654216 HHHDNYWCXGFXTO-UHFFFAOYSA-N 445.493 4.525 0 40 IJAB O=C(CN1CCCCC1)Nc1c(C(=O)c2ccc(Br)s2)oc2ccccc12 8442437 WYIJYTWBZCOZDX-UHFFFAOYSA-N 447.354 4.912 0 40 IJAB O=C(CN(CC(=O)Nc1ccccc1F)c1ccc2c(c1)CCC2)Nc1ccccc1F 8721057 QBYJINMUYQHIES-UHFFFAOYSA-N 435.474 4.537 0 40 IJAB COc1ccc(OCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 8753270 MRMGBHGGBGJMTM-NRFANRHFSA-N 441.531 4.640 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1OCCC 8867929 HJFAIHPDOHKIPP-HNNXBMFYSA-N 443.475 4.859 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1 9223355 YXWISSASYUJKGM-UHFFFAOYSA-N 439.562 4.967 0 40 IJAB C[C@H](NC(=O)CSc1ncnc2sc3c(c12)CC[C@@H](C)C3)c1ccc2c(c1)OCO2 9442720 BLQVONITUXHIAM-OLZOCXBDSA-N 441.578 4.514 0 40 IJAB CCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 9460101 TYHHPWQFONJODQ-HSZRJFAPSA-N 426.513 4.505 0 40 IJAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1NC(=O)c1ccco1 9666794 AETJEOKZSMXPLJ-UHFFFAOYSA-N 431.536 4.756 0 40 IJAB O=C(COc1ccc2ccccc2c1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 9952045 MMPWJDAAUIWXQA-UHFFFAOYSA-N 429.545 4.872 0 40 IJAB CS(=O)(=O)Nc1ccc(NC(=O)c2cc3sc(Nc4ccccc4)nc3s2)cc1 11144770 IYINAWAOIVSKEE-UHFFFAOYSA-N 444.563 4.725 0 40 IJAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(N4CCCC4=O)c3)n2)cc1 11434829 IVCAKKBGWALCFD-UHFFFAOYSA-N 448.548 4.928 0 40 IJAB COc1ccc(-c2cccc(CN3CCC[C@H]([C@@H](NC(C)=O)c4nccs4)C3)c2)cc1 12157700 RBYHDNJXBCXYID-LADGPHEKSA-N 435.593 4.908 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N2 12181237 RVMVYMARWGYTFU-NWANDNLSSA-N 427.496 4.569 0 40 IJAB COc1ccc(-c2csc3ncnc(N4CCN(c5cccc(OC)c5)CC4)c23)cc1 12526922 QIMZWDUNMLGHTB-UHFFFAOYSA-N 432.549 4.702 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 12553939 GVHPRLVGRMVFAM-UHFFFAOYSA-N 447.564 4.524 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(Cl)c1 12637948 RQHOTSFSJBCFCN-MRXNPFEDSA-N 434.974 4.556 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1csnn1 12638333 TUUPIVPBETXNBG-QGZVFWFLSA-N 449.001 4.551 0 40 IJAB O=C(Cc1ccc(Br)cc1)Nc1ccccc1C(=O)NCCc1ccccc1 12806876 GWAUQTFIUJHIKW-UHFFFAOYSA-N 437.337 4.603 0 40 IJAB c1ccc(CN2CCN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC2)cc1 13069426 BNJQCKSLBJAEOF-UHFFFAOYSA-N 441.604 4.954 0 40 IJAB O=C(Oc1ccc2ccccc2c1CN1CCOCC1)c1ccc(Br)cc1 13475829 REVCLJKONMMUEU-UHFFFAOYSA-N 426.310 4.654 0 40 IJAB CC1(C)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccccc2O1 13669152 KVBHYLBEGYNTAE-OAQYLSRUSA-N 436.533 4.520 0 40 IJAB COc1cc(Cl)ccc1NC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1ccccc1F 14022912 FUAKMAUEOYAQAV-FQEVSTJZSA-N 429.879 4.629 0 40 IJAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 14269380 YPIZIPOYNZCDQG-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccccc2F)cc1 16309748 UAARNFZOLIEXAU-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@H]2CC=CCC2)C1 19526167 MWZHZYKFEHCXQY-FIPFOOKPSA-N 445.607 4.735 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC2CCCCC2)C1 19579004 HAMBHVJLOGCNJL-MUUNZHRXSA-N 447.623 4.959 0 40 IJAB COCCC(=O)N1CCCC[C@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 19593157 QPXKGBMCJZFVCJ-HNNXBMFYSA-N 438.475 4.567 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)C(C)(C)c2cccc(F)c2)n1 19689897 GXNUTALEAODFPQ-JOCHJYFZSA-N 432.543 4.990 0 40 IJAB Cc1cccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 19946617 RVYYCAMMXWQUQA-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1 20368275 MPNBISBCFYXWNJ-FQEVSTJZSA-N 439.924 4.766 0 40 IJAB Cc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(Oc2ccc(Cl)cc2Cl)n1 20738908 UOMYVZVUCRFTEO-UHFFFAOYSA-N 442.262 4.617 0 40 IJAB CCOc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 22274453 RFXCVMJXULQTOD-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCCc2cc(C(F)(F)F)ccc21 24468404 MCVACEMJKBPCNQ-UHFFFAOYSA-N 441.453 4.735 0 40 IJAB O=C(Nc1ccncc1)C1CCN(C(=O)COc2ccc(-c3ccccc3)cc2Cl)CC1 24702205 IEMPJCDAOQYQNK-UHFFFAOYSA-N 449.938 4.658 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)Cc3csc(-c4ccco4)n3)n2)c1 24730724 OWVIEJLQVVQUAB-UHFFFAOYSA-N 427.507 4.725 0 40 IJAB CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OCC 32091261 YOVBDFAOFXRWER-AWEZNQCLSA-N 427.892 4.545 0 40 IJAB COc1cc(C2SCCS2)ccc1OCC(=O)N(C)Cc1ccc(Cl)s1 32668433 HPVBVMBTBFBOKU-UHFFFAOYSA-N 430.016 4.926 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)cc1C 32832896 IGTZJFJEWUNNFK-UHFFFAOYSA-N 442.544 4.758 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@@H]1c1cccs1 40161014 GWQVMHACCMSAFO-HXUWFJFHSA-N 444.553 4.974 0 40 IJAB O=C(Cn1ccc2ccc(OCc3ccccc3)cc21)Nc1nnc([C@@H]2CCCO2)s1 40268245 HIECLNULOFTUSV-FQEVSTJZSA-N 434.521 4.562 0 40 IJAB Cc1cc(C)c(NC(=O)Cn2c3c(c(=O)n2-c2ccccc2)Cc2ccccc2O3)c(C)c1 45994484 ABZIVGNRFHNERW-UHFFFAOYSA-N 439.515 4.899 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1cc(F)ccc1F 57425478 HJAVZJLKKLPEQH-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 58381435 SKEQQEGKKVSQIF-UHFFFAOYSA-N 440.487 4.660 0 40 IJAB CC(=O)N1CCCc2cc(S(=O)(=O)N(Cc3ccccc3)c3cccc(C)c3)ccc21 58626064 GKYFXFWZGPONKN-UHFFFAOYSA-N 434.561 4.690 0 40 IJAB Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)c1 59489593 KLDHQFRDDFYGLI-UHFFFAOYSA-N 437.546 4.859 0 40 IJAB Cc1cc(-c2cncnc2)cc([C@@H]2CCCN(Cc3cc4ccccc4nc3N(C)C)C2)n1 72353671 OEEBMDGLRKSQCD-OAQYLSRUSA-N 438.579 4.841 0 40 IJAB Fc1ccc(-c2cnc3c(c2)[C@@H](NCC2CC2)n2nc(-c4cccnc4)nc2S3)cc1 72396326 HEHDUXFTCXITEH-NRFANRHFSA-N 430.512 4.552 0 40 IJAB Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccc(N2CCOC2=O)c1)[C@@H]1CCC[C@H](C)C1 84234989 JLEBFQJWRSAQSZ-GEQKSPFYSA-N 449.551 4.574 0 40 IJAB Cc1n[nH]c(C)c1CCC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 95475841 YFBDMQFKICYKQV-VWLOTQADSA-N 436.987 4.546 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H]1C[C@@H](C)N(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 110570609 RSHKBCKBQYZQDO-PMAPCBKXSA-N 436.577 4.826 0 40 IJAB CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 169679617 SHYRRKJDDPPDAL-WIHIRCLASA-N 435.998 4.779 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 205694142 FZJPJYUHBKANON-OQLLNIDSSA-N 425.384 4.565 0 40 IJAB O=C(NC1CCN(c2nc(-c3cccnc3)cs2)CC1)c1ccc(OC(F)(F)F)cc1 206985710 UWEDGWCIKLCTDP-UHFFFAOYSA-N 448.470 4.503 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1N(C)S(C)(=O)=O 222451949 CCJGQOJJHUQMMW-UHFFFAOYSA-N 440.590 4.935 0 40 IJAB O=C(CSCc1ccccc1F)N1CCN(C(c2ccccc2)c2ccccc2)CC1 222702032 NMSFUISJAGJVOT-UHFFFAOYSA-N 434.580 4.993 0 40 IJAB Cc1cccc(CSCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1 223439138 WUEHQXCRYSYBOZ-JWGURIENSA-N 436.602 4.877 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223560609 UUTPHJDBDZAJQP-QGZVFWFLSA-N 435.395 4.912 0 40 IJAB Cc1ccccc1CN(C(=O)CCSCc1ccccc1)[C@H](C)C(=O)NCC(C)C 224134514 LYLXAFMYQSNZJZ-OAQYLSRUSA-N 426.626 4.808 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224515703 NHTQQLGHMWCGSI-QGZVFWFLSA-N 435.395 4.768 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 224646033 QKEVQSLADUBRMI-INIZCTEOSA-N 436.980 4.654 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)ccc1Cl 224668730 UFYPJNHBGKQLFA-LJQANCHMSA-N 442.987 4.893 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1 224673530 PTIWZZNXDJMCJU-IBGZPJMESA-N 442.600 4.843 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 224742447 SIPUVUMKFUJXPS-OAQYLSRUSA-N 426.626 4.789 0 40 IJAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225040830 KSEKAJPBITTWDC-OAQYLSRUSA-N 426.626 4.523 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225119756 HNGKHKNJAMDHQE-PMACEKPBSA-N 445.003 4.976 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1C 225155353 LJBKYIXCLUMMLW-DNQXCXABSA-N 447.608 4.871 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)cc2)n1 225287436 UIQPKELTGOJYTQ-UHFFFAOYSA-N 438.531 4.731 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)c(C)c1 225565277 PKPYNJOPNRIMGT-SANMLTNESA-N 428.576 4.540 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)c1 225623414 OIRPVQFGAGNHBR-VXKWHMMOSA-N 436.606 4.761 0 40 IJAB CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(OC4CCCC4)cc3)cc2)CC1 225773570 XJYOXPDGUQMPPD-UHFFFAOYSA-N 439.625 4.968 0 40 IJAB O=C(N1CCC[C@H](Cc2cccc3ncccc23)C1)C1(c2ccccc2F)CCOCC1 257319943 VURSEKCABLIJOS-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl)Nc1cccc(Cl)c1 408671620 ZOSVRQSBDIUCPE-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)NCCC3=CCCCC3)cc2)S(C)(=O)=O)cc1 409028208 IZGZVPKYLRNFGR-UHFFFAOYSA-N 426.582 4.582 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccccc2)c(C)c1 409061256 YNRAQCPFWGFJMA-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1 409102219 VIJYYZVXADMNPO-UHFFFAOYSA-N 426.851 4.979 0 40 IJAB CN1CCCCCOc2ccc(C(=O)NCCc3nccs3)cc2Cc2cccc(c2)C1 643580190 PMPFGYJUCHWDLN-UHFFFAOYSA-N 449.620 4.701 0 40 IJAB C[C@H]1CC[C@@H](C(F)(F)F)CN1C(=O)CCCC(=O)N1C[C@@H](C(F)(F)F)CC[C@H]1C 679529173 WTJBHQLUZZLQEU-PYHGIMPFSA-N 430.433 4.536 0 40 IJAB CC(C)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 642074 YOEILWLNKJCJFN-UHFFFAOYSA-N 440.540 4.779 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)c1 1006598 NNEDQWZSMFTWGY-LLVKDONJSA-N 441.119 4.820 0 40 IJAB COc1c(Cl)cc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc1Cl 1255828 ZLFZDRIBOTWBSR-UHFFFAOYSA-N 430.313 4.878 0 40 IJAB COc1ccc2nc(NC(=O)CN3CCC(c4nc5ccccc5s4)CC3)sc2c1 1326253 YHOMULOLNVYPOK-UHFFFAOYSA-N 438.578 4.733 0 40 IJAB CCOc1ccccc1C(=O)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1366558 VRNFGZVOZLGREG-UHFFFAOYSA-N 441.531 4.781 0 40 IJAB O=C1c2ccccc2C(=O)N1CCc1csc(COc2cccc(C(F)(F)F)c2)n1 1385081 NBDFUBOMALKBAC-UHFFFAOYSA-N 432.423 4.580 0 40 IJAB O=C(Oc1ccccc1)c1ccc(I)cc1C(=O)Oc1ccccc1 1675305 SDMJUVGNTUDLNC-UHFFFAOYSA-N 444.224 4.730 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1 2097013 JKSMWEKWIWVMGX-DEOSSOPVSA-N 441.483 4.604 0 40 IJAB biogenic COc1cccc(C(NC(=O)c2ccc(Cl)cc2)NC(=O)c2ccc(Cl)cc2)c1 2172467 VHKIXKOKHCGXGR-UHFFFAOYSA-N 429.303 4.861 0 40 IJAB CCCCCCn1c(N)c(C(=O)NCc2ccc(OC)cc2)c2nc3ccccc3nc21 2264019 JYXWOGBJFFZINT-UHFFFAOYSA-N 431.540 4.686 0 40 IJAB C[C@@H](c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1cc(Cl)cn1 2731451 VTWWTGNTCUKBAJ-JTQLQIEISA-N 438.319 4.778 0 40 IJAB COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccco1 3235263 FXGDJAGXBPONCE-UHFFFAOYSA-N 433.247 4.878 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 3240494 VCTRPPSYNSLYIN-OAHLLOKOSA-N 428.916 4.681 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CC(c2ccccc2)c2ccccc2)c1C 3302359 SKXIZTOVWLXAOX-UHFFFAOYSA-N 433.504 4.756 0 40 IJAB Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1NC(=O)c1ccco1 3318952 YXRVSFRRSKPSSS-UHFFFAOYSA-N 448.519 4.824 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCCC1=CCCCC1 3371553 BECJWCCXVIIYAG-UHFFFAOYSA-N 433.577 4.544 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(CCC(C)C)C(=O)c2csnn2)cc1 4890172 ISYJQTSRDSFASN-OAQYLSRUSA-N 428.602 4.525 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 6146816 UMAGKVRWHTXGQG-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB Cc1ccc(CN(C)C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(C)c1 8855989 BSDIMHFXFWPBLJ-UHFFFAOYSA-N 435.524 4.540 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3n2)cc1 8921287 KVVCJOYMZLUVKH-UHFFFAOYSA-N 445.548 4.563 0 40 IJAB CCCN1C(=O)CCc2cc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)ccc21 9107217 ATABKPIBILRANK-UHFFFAOYSA-N 440.540 4.824 0 40 IJAB O=S(=O)(Nc1cccc(Cl)c1)c1cccc(NC(=S)NCc2ccccc2)c1 9137156 JYOONLATFFUBHI-UHFFFAOYSA-N 431.970 4.627 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(C)=O 9288464 FXLTZKVVEIRPDB-UHFFFAOYSA-N 426.494 4.637 0 40 IJAB COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)ccc1C 9304825 SDPKAJZZZDBWFS-XMMPIXPASA-N 443.572 4.881 0 40 IJAB Cn1c(NC(=O)c2ccccc2Cl)c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc21 9327869 GLHWZLIGUBYMOY-UHFFFAOYSA-N 432.863 4.840 0 40 IJAB COc1ccc2c(c1)c(-c1csc(NC(=O)c3ccc(OC)c(OC)c3)n1)c(C)n2C 9420494 NPKLDBCNAAHEAJ-UHFFFAOYSA-N 437.521 4.888 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1 9424416 VIMXBGRPRYCEGT-UHFFFAOYSA-N 433.537 4.836 0 40 IJAB Cc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccc(NS(C)(=O)=O)c4)=NN32)cc1 9489447 XKTRNUUAOVLLAT-UPVQGACJSA-N 433.533 4.609 0 40 IJAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2CC)cc1 9684882 WYFOGHBNQVHSMX-UHFFFAOYSA-N 428.945 4.942 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3OCc3ccccc3)sc2c1 10022294 VVQPURKDNJSMEO-UHFFFAOYSA-N 438.530 4.531 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1cccc(OC)c1 10233170 GDVMMHQXCIUHIK-DEOSSOPVSA-N 448.563 4.696 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1cccc2ccccc12)S(C)(=O)=O 10334466 VZXFWBYTOQWCKA-UHFFFAOYSA-N 430.957 4.987 0 40 IJAB CCCCCOc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c2ccccc12 11565928 BGNGPOCHSBZUPI-UHFFFAOYSA-N 432.630 4.996 0 40 IJAB Cc1ncc(-c2ccncc2)c(-c2ccc(CNC(=O)CSc3nc(C)c(C)o3)cc2)n1 12222909 FQHQFCHWNWJJAP-UHFFFAOYSA-N 445.548 4.527 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)c1 12733274 MSENDWZTHPLCST-UHFFFAOYSA-N 448.588 4.571 0 40 IJAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@@H](O)COc1c(Cl)cccc1Cl 12754224 UGTYPNCCILWRIJ-CQSZACIVSA-N 447.343 4.872 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(OC)c1 13513244 LZSBRRFOJVPWAA-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB O=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2c3c(sc21)CCCC3)c1ccccc1 13691832 SFRGBHJXQZSHKE-UHFFFAOYSA-N 440.528 4.534 0 40 IJAB COc1ccc([C@H]2CCCN2Cn2nc(-c3ccc(F)cc3)n(C)c2=S)c(OC)c1 14188770 WUCVBMUWSMHSPX-LJQANCHMSA-N 428.533 4.569 0 40 IJAB Cc1cc(Cl)ccc1-n1ncc2c(N3CCN(c4cccc(Cl)c4)CC3)ncnc21 15880920 YZDRLXZAAWXORI-UHFFFAOYSA-N 439.350 4.757 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(Br)cc2)cc(Br)c1OC 16027852 RDFPJADWUQBKLT-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1ccc(Cl)cc1Cl 16384912 NHQZIWYXSJHZDP-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(OC)c(Br)c2)c1 16610437 LUWPZNYGFBCXAY-LBPRGKRZSA-N 437.359 4.762 0 40 IJAB CCOP(=O)(OCC)c1nc(Cc2ccc(OC)cc2)oc1NCCc1ccccc1 16752142 YOJBFUYMZJKXLQ-UHFFFAOYSA-N 444.468 4.820 0 40 IJAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(C)c2)cc1OC 17135386 HSTQWPFTUJLACW-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Cl)cc1 17247853 RBNVLCRINCLUFG-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@H](O)c3ccc4c(c3)CCC4)CC1)O2 19125683 ZOZYMKYMRJACCR-GOTSBHOMSA-N 427.972 4.521 0 40 IJAB C[C@H](C(=O)N1CCC[C@](Cc2ccccc2-c2cccs2)(C(N)=O)C1)c1ccccc1 19459142 WHJUNSFISVHBPK-AFMDSPMNSA-N 432.589 4.855 0 40 IJAB CCCC(=O)NCCn1nc(C2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c2cccnc21 19501753 JZXTUCFMIZXHCX-GMAHTHKFSA-N 449.643 4.519 0 40 IJAB CCOc1ccc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1OC 19533846 STTSQCJGOJUBJH-JOCHJYFZSA-N 447.583 4.739 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccc(OCCc3ccccc3)cc1)CC(O)=N2 20745804 CPPCDHNSHNKCOV-NRFANRHFSA-N 425.492 4.716 0 40 IJAB Cc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccc4nccnc4c3)C2)cc1 23175922 AMWIHKFHXYIDLC-XMMPIXPASA-N 446.507 4.617 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(NC(=O)c3ccco3)s2)c1 23699052 DMOWHZLNKNSSMW-INIZCTEOSA-N 426.494 4.588 0 40 IJAB Cc1cccc2c(=O)n(CC(=O)Nc3ccccc3-c3nc4ccccc4s3)cnc12 24465488 YAKCJCQLSLSUBY-UHFFFAOYSA-N 426.501 4.620 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3cccc(C)c3)C(C(=O)OC(C)C)=C2C)cc1OC 24834275 MKUOHIYVKUOKKJ-QFIPXVFZSA-N 440.565 4.674 0 40 IJAB O=C(NC1CCCCC1)c1ccc(NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1 26505566 BIKFRCGWDWMIAC-UHFFFAOYSA-N 428.532 4.624 0 40 IJAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)N[C@@H](CN(C)C)c3ccccc3)cc2)o1 29954235 WOXPZSNBSXTHBH-QHCPKHFHSA-N 426.520 4.745 0 40 IJAB CCOC(=O)c1cccc(NC(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)c1 32578554 MVFUUWBBWSNWPQ-UHFFFAOYSA-N 443.459 4.598 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OC1(CCCCC1)O2 32854797 HFGHGIKFBVWTND-UHFFFAOYSA-N 435.929 4.574 0 40 IJAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 33705575 SIUHFGRAHTXLAV-NRFANRHFSA-N 436.581 4.709 0 40 IJAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1c2ccccc2CCc2ccccc21 35904251 DUPFPXJVGHLGNX-UHFFFAOYSA-N 431.967 4.926 0 40 IJAB O=C(Cc1csc(SCc2cccc(Cl)c2)n1)NCCOc1ccc(F)cc1 38581046 BNXGSVJWDUBFAU-UHFFFAOYSA-N 436.961 4.966 0 40 IJAB Cc1cccc(C)c1OC[C@@H](O)Cn1c([C@@H](C)NC(=O)c2ccccc2)nc2ccccc21 40034732 WFJQRSYCRDLQMM-IRLDBZIGSA-N 443.547 4.584 0 40 IJAB COc1cccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4Cl)c32)c1OC 40288282 YXVAOJQTERPUQZ-CYBMUJFWSA-N 426.856 4.970 0 40 IJAB O=C(Nc1ccc(NC(=O)N(C[C@H]2CCOC2)C2CC2)c(C(F)(F)F)c1)c1ccco1 48308553 CSGBLIOUURNCRJ-CYBMUJFWSA-N 437.418 4.584 0 40 IJAB COc1ccc(C2=CCN(C(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)cc1 61965925 HCVIUGFJSKXEPN-UHFFFAOYSA-N 438.325 4.777 0 40 IJAB CCN1CCN(c2cc(NC(=O)c3ccc(Cl)cc3Cl)c(Cl)cc2N)CC1 72229433 HQQDGKAGNOAORX-UHFFFAOYSA-N 427.763 4.623 0 40 IJAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1 72377074 ZXRIPULHIBQGPZ-QFIPXVFZSA-N 429.499 4.643 0 40 IJAB COc1cc(CNC(=O)c2cc(-c3ccccc3)on2)ccc1OCc1ccccc1F 72427729 QYSIZIBSJCVVGR-UHFFFAOYSA-N 432.451 4.998 0 40 IJAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2 77200748 VEKAYYMYIAWSHO-UHFFFAOYSA-N 446.507 4.743 0 40 IJAB O=C(Nc1ccc(Oc2nncc3ccccc23)cc1)c1ccc(CN2CCCC2=O)cc1 95467827 AFGKMKWOXQZWGM-UHFFFAOYSA-N 438.487 4.797 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C 97971834 XWCNCRAHMRTGCU-STGKWSKBSA-N 430.629 4.685 0 40 IJAB CC1(C)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2O1 218802269 WKJSIHYJSFQFFV-SFHVURJKSA-N 442.562 4.581 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1 222888486 IALWQUXKWFRXRO-SFHVURJKSA-N 433.017 4.743 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 223164044 QYMCXEJSROWUJP-HSZRJFAPSA-N 440.584 4.576 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223868004 ODMSGOZJZPXASV-IBGZPJMESA-N 442.600 4.843 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C 224122042 DGHVLVKDWDIOFH-QGZVFWFLSA-N 445.401 4.632 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1 224145463 XHNLLNZFNZQFQY-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)n1 225290601 RTIASZYEYZYKJK-UHFFFAOYSA-N 442.485 4.529 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSCc2cccc(Cl)c2)c1 225300019 HOXDTJILBGROSQ-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225422803 HNCGOFXKHWFVJI-MOPGFXCFSA-N 447.044 4.948 0 40 IJAB O=C(c1ccc(NC(=S)NCCCSCc2ccccc2)cc1)N1CCCCC1 225599094 KPQZMKIMIRLVRM-UHFFFAOYSA-N 427.639 4.923 0 40 IJAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@H](c2cccc(Cc3ccccc3)n2)C1 257276764 NUZPHHGLDKETRJ-DEOSSOPVSA-N 436.559 4.937 0 40 IJAB O=C(N1CCC[C@@H](Cc2cccc3ncccc23)C1)C1(c2cccc(F)c2)CCOCC1 257277115 NWMULNRMFAYMGB-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@@]2(C[C@@H](Oc3ccccc3)CO2)C1 257330890 XQLJLCRNNSYWBX-XNMGPUDCSA-N 446.522 4.654 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc2ccccc2c1 408627885 QYCOVCYVJWTWNZ-UHFFFAOYSA-N 428.513 4.963 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 408665704 WCXFTZCWEMNUID-UHFFFAOYSA-N 444.487 4.516 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408672911 PDMXHXUQBPRLKO-FSPWUOQZSA-N 426.900 4.527 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 408674909 DVPNDFKEHVTRHK-UHFFFAOYSA-N 442.471 4.613 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O 408685443 PLMVPZFHOBQMKQ-UHFFFAOYSA-N 425.271 4.847 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccccc2)cc1 409017214 FFUQWAQVHKDMIQ-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409062670 YTAKHSQLGZRIJN-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB Cc1ncsc1CN1CCC2(CC1)C[C@@H](Cc1cccc(F)c1)N(CC(C)C)C2=O 1615158242 QVCCJAKPYSCRMU-OAQYLSRUSA-N 429.605 4.672 0 40 IJAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(Br)c1 831013 RIZZLZBCTQWREO-UHFFFAOYSA-N 437.087 4.879 0 40 IJAB O=C(NCc1ccco1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 866996 SEVFEQHVMKODQT-KGLIPLIRSA-N 442.800 4.859 0 40 IJAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 1403857 AJPRRONMHNNTPB-LBPRGKRZSA-N 425.794 4.778 0 40 IJAB Cc1ccc(C)c(NC(=O)CSC2=N/C(=C/c3cccs3)C(=O)N2CC(C)C)c1 2785914 JHOFJBFZRIUXPL-YBFXNURJSA-N 427.595 4.932 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(Cc2ccc3c(c2)OCO3)c1C 3230595 VMZCDWLHNJIEQU-UHFFFAOYSA-N 437.517 4.734 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl 3345489 RQAUJGPIVVLRRX-UHFFFAOYSA-N 435.860 4.666 0 40 IJAB CCCCn1c(=O)c(CCC(=O)OCc2csc(-c3ccccc3)n2)nc2ccccc21 3448325 CXNPMGGMKHQQCM-UHFFFAOYSA-N 447.560 4.996 0 40 IJAB COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1 3582297 WBWGIQLZFGICRQ-UHFFFAOYSA-N 439.269 4.551 0 40 IJAB CCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 6078227 LMSCVURZNFXPLF-UHFFFAOYSA-N 436.625 4.767 0 40 IJAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3cc(C)c(C)cc3C)s2)cc1 8601223 QMSSPFXBZRXLGO-UHFFFAOYSA-N 430.595 4.573 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(Cl)cc1Cl 8832604 CJIJAFGGVPDKLX-UHFFFAOYSA-N 444.318 4.801 0 40 IJAB CN(C)CCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3O)c2[C@H]1c1ccc(Cl)cc1 8845492 CZEYOONATWUTGQ-OAQYLSRUSA-N 445.350 4.586 0 40 IJAB Cc1cc(C)n(-c2cnc3cc(-c4cnn(C)c4C(F)(F)F)nn3c2-c2ccccc2)n1 8873587 XXGWWSHFPOCXQW-UHFFFAOYSA-N 437.429 4.618 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1cc(C)cc(C)c1)S2 9239602 GURQFIFTQAWUAU-VXKWHMMOSA-N 435.597 4.808 0 40 IJAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)on1 9494869 UDFMYNAXECSXKL-UHFFFAOYSA-N 437.319 4.515 0 40 IJAB C[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)c2ccccc2[C@@H]1c1cn(C)c2ccccc12 9668408 OKHUIZGOHVROBC-UPCLLVRISA-N 427.479 4.890 0 40 IJAB O=C1c2ccc(Oc3cccc(NC(=O)C(F)(F)F)c3)cc2C(=O)N1c1ccccc1 9720829 SOUSYNBDHNBOIJ-UHFFFAOYSA-N 426.350 4.780 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cccc(Cl)c2)cc1 9892014 HZAMNYQZHJKOHH-SFHVURJKSA-N 442.968 4.721 0 40 IJAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1c(F)c(F)c(F)c(F)c1F 9980073 RPXUOYOWMPMAMT-QHCPKHFHSA-N 446.375 4.572 0 40 IJAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 10218294 VCQNVZJFLKNEMZ-UHFFFAOYSA-N 441.936 4.764 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)Cn2c(-c3cscn3)nc3ccccc32)c(OC)c1 11261856 WRVOWSQJEMNJCD-HXUWFJFHSA-N 448.548 4.541 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)cc1 11612763 AAXQSYASRVJFIV-GOSISDBHSA-N 440.487 4.586 0 40 IJAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 11689892 LAOYFHFJCURAEC-UHFFFAOYSA-N 431.521 4.802 0 40 IJAB CC(C)CC(=O)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCS(=O)(=O)C1 11914955 BJTZIHVILZJQAB-HNNXBMFYSA-N 444.380 4.815 0 40 IJAB COc1cccc(OCCn2c([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)c1 12062152 KFTKVKLWDUZYNY-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB COc1ccc(CC(=O)N2CCC(c3nc4ccc(F)cn4c3NC(C)(C)C)CC2)cc1 12087481 YLHVFIYQVWVCOJ-UHFFFAOYSA-N 438.547 4.641 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3nsc(Cl)c3Cl)C2)n1 12088623 GRHWHPNTGLVRSY-ZDUSSCGKSA-N 434.352 4.630 0 40 IJAB CCc1cc(C(=O)NCc2ccc(-c3nc(C(C)C)ncc3-c3cc(C)no3)cc2)on1 12159148 JXYLKIWYBTUACH-UHFFFAOYSA-N 431.496 4.711 0 40 IJAB Cc1c(S(=O)(=O)c2ccccc2)c(NC(=O)c2ccncc2)n(Cc2ccccc2)c1C 12322461 JUALMTMFRJQFDQ-UHFFFAOYSA-N 445.544 4.633 0 40 IJAB COc1ccc(C(=O)N2N=C(c3ccccc3OC)C[C@@H]2c2ccc3nccnc3c2)cc1 12422082 RSGIAMWOTGXHFQ-XMMPIXPASA-N 438.487 4.639 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 12468570 IBTVECZJKBMLHS-RBUKOAKNSA-N 431.521 4.747 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nccn1-c1cccc(Cl)c1C 12541242 YHANMCZIZGHJOH-UHFFFAOYSA-N 444.944 4.532 0 40 IJAB COc1ccc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)cc1Cc1ccccc1 12777100 HLBIRUUAFRGMNH-UHFFFAOYSA-N 429.925 4.595 0 40 IJAB CCCn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12801183 BAAURCSICZJFIS-ASXFNGKXSA-N 439.625 4.620 0 40 IJAB O=C(CSc1ccccc1C(=O)OCCOc1ccccc1)Nc1ccc(F)cc1 13038420 GPUYWCBOXGJZNQ-UHFFFAOYSA-N 425.481 4.792 0 40 IJAB c1ccc(-n2cc(CNCc3ccccc3CN3CCOCC3)c(-c3cccs3)n2)cc1 13113429 QASCSMJXZDKWRF-UHFFFAOYSA-N 444.604 4.723 0 40 IJAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1cccnc1)C(=O)Cc1cccs1 13498220 FFBKCBIMGLGSEX-VWLOTQADSA-N 447.604 4.823 0 40 IJAB COc1ccc(C(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)N1CCCCCC1 13581557 TXNGCXXQMOHFQG-UHFFFAOYSA-N 438.549 4.665 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1F 13842639 MZMHHWINYMTXIB-UHFFFAOYSA-N 428.533 4.870 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 15579263 LLFIEBOHIVQVRM-YXOJNZSOSA-N 444.325 4.606 0 40 IJAB CCC(=O)Nc1ccccc1SCc1cc(=O)n2nc(C3CCCCC3)sc2n1 15731999 SEZAXZQNQBINNX-UHFFFAOYSA-N 428.583 4.840 0 40 IJAB O=C(COc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 17096815 SOZSEQGZSBVPBL-UHFFFAOYSA-N 430.426 4.713 0 40 IJAB O=C([C@H]1CCCCO1)N1CCCC[C@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373038 UXDSVSJGONWVLD-XZOQPEGZSA-N 443.551 4.905 0 40 IJAB O=C(CCCN1CCCC1)N1CCC[C@@H](c2nc(Nc3ccccc3)n3ccsc23)C1 19373361 OOLCNTPNHQJAFB-LJQANCHMSA-N 437.613 4.721 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)c1 19569670 ACMAONHZRGTUFR-DZFGPLHGSA-N 446.542 4.505 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)c2oc3c(C)cccc3c2C)ncc1C(=O)N1CCCCC1 19756188 GCFIIBCYUHXUQA-NRFANRHFSA-N 446.551 4.751 0 40 IJAB Cc1cccc(Cc2cnc(NC(=O)CCn3c(=O)oc4ccccc43)s2)c1Cl 26038374 KADRIRXIAPMAPD-UHFFFAOYSA-N 427.913 4.632 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1nn(-c2ccccc2Cl)c2c1CCCC2 32673235 PGQIFMXNTLTFMU-UHFFFAOYSA-N 438.915 4.624 0 40 IJAB Cc1cccc(C)c1-n1c(SCCn2c(=O)oc3ccccc32)nc2ccccc2c1=O 32777138 ZGRYHIGYIQTRCN-UHFFFAOYSA-N 443.528 4.703 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1OCc1cc(=O)n2cccc(C)c2n1)c1ccccc1 33067865 GKOPEUPMYQDEBD-OAQYLSRUSA-N 427.504 4.714 0 40 IJAB CCOc1ccccc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C 33089212 NBBFZFISLGUQHN-LBPRGKRZSA-N 427.298 4.532 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1 35429428 SXIIXTFHNYMUFS-KRWDZBQOSA-N 449.532 4.603 0 40 IJAB CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccc2c(c1)OCCCO2 35453963 WJLDHPISKUMUMF-UHFFFAOYSA-N 448.548 4.891 0 40 IJAB CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)O 35897975 IDIUWGASGGLCDL-NEPXVJNWSA-N 439.533 4.832 0 40 IJAB Cc1sc2nc([C@@H](C)SCCC(=O)Nc3ccc4c(c3)CCC4)[nH]c(=O)c2c1C 40067143 SVUFFWHVHGCVBZ-CQSZACIVSA-N 427.595 4.913 0 40 IJAB COc1cc(C(=O)O[C@@H](Cn2cncn2)c2ccc(Cl)cc2)ccc1OC1CCCC1 48309360 HWAYRWPDDJYLEB-QFIPXVFZSA-N 441.915 4.860 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)N[C@H]4CCc5ccccc54)CC3)ncn2)cc1 49401959 NOPPSBIQKRZCOS-DEOSSOPVSA-N 442.563 4.851 0 40 IJAB O=c1c(Cl)c(NCCNc2cccc3ccccc23)cnn1-c1ccc(F)cc1F 65514225 VHDSUDRFNKWGBI-UHFFFAOYSA-N 426.854 4.841 0 40 IJAB CCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72214807 JZNKRQCSBVXFAN-FQEVSTJZSA-N 445.585 4.677 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 72330520 DEWBTMKTRLMKPD-OFVILXPXSA-N 447.554 4.921 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@H]3CCCN3C(=O)Cc3c[nH]c4ccccc34)n2)n1 72375296 RLKPMQWNIVIHAH-JOCHJYFZSA-N 426.524 4.620 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)Nc1nnc([C@@H]2CCCO2)s1 79464605 AEMJPCDJMHNGFK-KBPBESRZSA-N 442.368 4.847 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)c1 107740564 NINWOOMWXVNFFN-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 145502596 FINNOOIJTBOZOT-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 219124769 GRVLNKXWSPEWHN-DHIUTWEWSA-N 430.614 4.732 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 223947562 UZHRCLKVHSGSLN-HSZRJFAPSA-N 442.625 4.901 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3cnccc23)C1)C1(c2ccccc2F)CCCC1 257209278 BPTCLAFRGOKRFV-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB CCCOc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1 257214972 CODFHIHYDIAMLY-ARNLJNQMSA-N 443.515 4.729 0 40 IJAB CCc1ncc(CNC[C@H]2CC[C@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)CC2)cn1 257238362 HKPUZAVRZWAZOP-XUTJKUGGSA-N 445.611 4.789 0 40 IJAB COc1cc(CC(=O)N2CCC[C@]3(CO[C@@H](c4ccccc4)[C@H](C(C)C)C3)C2)ccc1O 257252933 JWTQOUFJDRADDY-WDDWZANVSA-N 437.580 4.986 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1 260592118 POVVNRGDZSIUHY-DHIUTWEWSA-N 446.613 4.534 0 40 IJAB COc1ccc(F)cc1-c1ccc2nc([C@@H]3CCCN(C(=O)c4ccsc4)C3)nn2c1 306135361 OONVWPMBXNILEL-MRXNPFEDSA-N 436.512 4.625 0 40 IJAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408689507 YIVAJVHNRQQADU-WOJBJXKFSA-N 443.330 4.892 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)N1CCc2ccccc2C1 409215154 ZZVLVJPQKRBPFP-NVMNQCDNSA-N 447.343 4.615 0 40 IJAB O=C(NCc1ccccc1CN1CCC[C@@H]1CO)c1ccccc1Sc1ccccc1 543406937 AWIKFVPBRSXBKV-JOCHJYFZSA-N 432.589 4.725 0 40 IJAB C[C@@](Cc1nc2ccccc2s1)(c1ccccc1)c1nc(-c2ccc(C(N)=O)cc2)no1 546299414 PFCBDWOBCDBXOF-RUZDIDTESA-N 440.528 4.994 0 40 IJAB Cc1ccccc1Oc1cc(F)cc(F)c1NC(=O)c1ccc(F)c(S(C)(=O)=O)c1 1529400616 IMCDWEDNWOHSLK-UHFFFAOYSA-N 435.423 4.860 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C 851316 IDKHPBCXFAAGAY-UHFFFAOYSA-N 430.309 4.969 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCO2)c1 884916 JUJRLNVFCJEECV-QFIPXVFZSA-N 435.593 4.831 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O)c1ccc(Cl)cc1 1013180 WCHUCRJYXQROMN-FMQZQXMHSA-N 436.272 4.641 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1OC 1221433 MLVZWDAPAROZCO-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(F)c(F)c1 2449318 LYYYJQGGHWXOPG-UHFFFAOYSA-N 426.448 4.595 0 40 IJAB CC(C)C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 3259722 OOHPOYNIOCXDGT-DEOSSOPVSA-N 442.515 4.915 0 40 IJAB Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)s2)cc1C 3445134 HHXRGPQUQUZLJN-AWEZNQCLSA-N 442.566 4.789 0 40 IJAB O=C(c1ccccc1Cl)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1 3654130 AYRIRWUYFDOZMK-UHFFFAOYSA-N 445.905 4.544 0 40 IJAB COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 4199839 AQPFGMRILAIOMH-FZCLSBEQSA-N 427.522 4.504 0 40 IJAB NC1=C(C(=O)Nc2cccc(F)c2)S[C@@H]2N=C(C(F)(F)F)C=C(c3ccccc3)[C@@H]12 4398344 NICXPUZJHLHPHP-JXFKEZNVSA-N 433.430 4.724 0 40 IJAB COc1cccc(-n2cnnc2SCC(=O)N(Cc2ccccc2)c2cccc(C)c2)c1 8777491 OLQGLSOCEOKTIG-UHFFFAOYSA-N 444.560 4.910 0 40 IJAB O=C(CSc1nncs1)Nc1cc(-c2ccc3c(c2)CCC3)nn1-c1ccccc1 8862504 CXSHQDQYVVLIJT-UHFFFAOYSA-N 433.562 4.610 0 40 IJAB COc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1OC 9100549 OLQGJAZOPOKLMS-UHFFFAOYSA-N 443.503 4.780 0 40 IJAB COc1ccc2nc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)[nH]c2c1 9126689 DFSABOQAEMNXHR-QGZVFWFLSA-N 438.534 4.696 0 40 IJAB O=c1c2nccnc2nc(SCc2ccc(Cl)cc2)n1CCc1c[nH]c2ccccc12 9405269 XTUGIGHLKLPRQR-UHFFFAOYSA-N 447.951 4.856 0 40 IJAB Cc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2Cc2ccccc2)c1C 9912713 COJUZTBICBSIRJ-UHFFFAOYSA-N 429.549 4.601 0 40 IJAB O=C(O)COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 12532517 WUCMBKTWQYXUQN-VGOFMYFVSA-N 432.863 4.673 0 40 IJAB O=C(CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(Cl)ccc1Cl 12740829 XGLNEKCSOIEAMM-UHFFFAOYSA-N 447.288 4.558 0 40 IJAB CC(C)(C)C(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12749825 DGMXVQRIOCDGJX-UHFFFAOYSA-N 449.473 4.839 0 40 IJAB Cc1cccc(C)c1N(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 12871388 AHPQBEAXGLQJJW-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB Cc1cc(C)c(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)c(C)c1 12936409 AFCCDJXEPSJYQQ-UHFFFAOYSA-N 432.549 4.933 0 40 IJAB NC(=O)N[C@H](CC(=O)N[C@H]1CCCc2ccccc21)c1cccc(Oc2ccccc2)c1 13018144 SEHOVTTUQFZOLL-BJKOFHAPSA-N 429.520 4.772 0 40 IJAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(C)Cc1ccccc1N1CCOCC1 13117080 UIXIDZWOXQOVCY-OAQYLSRUSA-N 445.563 4.775 0 40 IJAB Cc1cccc(-n2c(S)nnc2-c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1C 13534014 JLWHYFOXVNXXHG-UHFFFAOYSA-N 436.562 4.641 0 40 IJAB COc1ccc(-c2nc(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)cs2)cc1 13690399 TYRSEBMJUJVXFG-UHFFFAOYSA-N 425.941 4.855 0 40 IJAB Nc1c(C(=O)NCCc2ccc(F)cc2)c2nc3ccccc3nc2n1C1CCCCC1 13775001 IAHAFFWHCQRLKY-UHFFFAOYSA-N 431.515 4.784 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2F)cc1 16309881 AMGVKQXNFNYXFY-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1OCC 16753016 WXRXTXCPBUORRE-MRXNPFEDSA-N 425.485 4.557 0 40 IJAB O=C1OC(/C=C\c2ccccc2)=N/C1=C/c1cc(Br)cc(Br)c1O 17023235 VKNPFBADBFVTEX-KWMXLAOOSA-N 449.098 4.927 0 40 IJAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1 18100054 WETDZGATNOLJMJ-FSSWDIPSSA-N 434.492 4.599 0 40 IJAB Cc1ccc2c([C@@H](O)CN3CCC4(CC3)C[C@H](O)c3cc(C)c(C)cc3O4)c(C)[nH]c2c1 19219598 IWTSXYYPRIADLF-ZEQRLZLVSA-N 434.580 4.786 0 40 IJAB CC(C)Oc1ccc(CN2C[C@@H]3CCC[C@H](C2)C3(O)c2nccn2Cc2ccccc2)cc1 19450559 UJKQGGCNTMNITC-GYKVFZPVSA-N 445.607 4.838 0 40 IJAB COCCOc1ccc(C(=O)N2CCC[C@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1 19593656 SCNRJPMBZYFHNR-INIZCTEOSA-N 447.457 4.627 0 40 IJAB COc1ccc2c(CN3CCO[C@H](c4c(C(=O)N(C)C)sc5ccccc45)C3)c[nH]c2c1 19697585 IBPMVURVSOVOBF-NRFANRHFSA-N 449.576 4.667 0 40 IJAB COc1ccc(NC(=O)c2cnc(C)nc2CC2CCN(CCc3ccccc3)CC2)cc1 19756833 ZCUOXTDRZSYTFB-UHFFFAOYSA-N 444.579 4.543 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)C2CCCCC2)cc1 20010514 URMJZDNRHJHWLN-DEOSSOPVSA-N 440.609 4.512 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N[C@H]2CCCC[C@@H]2C)c2ccccc23)c1 20355986 OQLKKCQTPNUZHC-LPHOPBHVSA-N 449.580 4.718 0 40 IJAB CCOc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)cc1OC 21209044 AAOPAVGNFMXFJY-UHFFFAOYSA-N 443.887 4.914 0 40 IJAB O=C(CSCc1ccccc1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1 21687638 WDNMCHVHAVXABE-UHFFFAOYSA-N 441.597 4.527 0 40 IJAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(C)cc1 24040829 FOLPWRNYWYVTBC-NRFANRHFSA-N 434.989 4.704 0 40 IJAB CN(Cc1ccc2c(c1)OCO2)C(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 24366126 VKGHSFJKBYXFCQ-UHFFFAOYSA-N 434.439 4.759 0 40 IJAB O=C(NCCCN1CCOCC1)/C(=C/c1cccs1)c1ccc(-c2ccccc2)cc1 25330210 PQYWDNULGCBKLY-LKUDQCMESA-N 432.589 4.794 0 40 IJAB CC(=O)Nc1cccc(-n2c(S[C@@H](C)c3nc(C(C)(C)C)no3)nnc2C2CC2)c1 26143628 YMXLLMOWDJJRPF-LBPRGKRZSA-N 426.546 4.637 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1 28206589 NPPYNXRAIVYNHS-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB COC(=O)c1ccc(CN(C)C(=O)C2(c3ccc(Br)cc3)CCCC2)cc1 30514351 GEPPFLZNBONODZ-UHFFFAOYSA-N 430.342 4.706 0 40 IJAB Cc1cc(I)cnc1NC(=O)c1ccc(OCc2ccccc2)cc1 32125067 ZVEOPOZSXKQANA-UHFFFAOYSA-N 444.272 4.826 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)[C@@H]1CC(=O)N(c2ccccc2[C@@H](C)CC)C1 32960948 XWASFGNBWZOBTF-PZJWPPBQSA-N 449.595 4.739 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1 35429431 SXIIXTFHNYMUFS-QGZVFWFLSA-N 449.532 4.603 0 40 IJAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 38753137 NSACPUHGCUGUGL-UHFFFAOYSA-N 436.559 4.669 0 40 IJAB CC[C@H](NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(OC)c(OC)c1 44856827 PAZYFFYIOMPESS-NRFANRHFSA-N 430.976 4.837 0 40 IJAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)Cc2ccc(Br)cc2)cc1 44946582 NEAITEKJOMXWHM-IBGZPJMESA-N 426.376 4.665 0 40 IJAB CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CC2=NCCc3ccc(C(C)(C)C)cc32)C1 49590559 ITWDGRLNQOPNIX-OALUTQOASA-N 426.601 4.705 0 40 IJAB biogenic,in-vitro O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)c1ccc(O)cc1 59417592 VXGLOOHLEDDPPH-UHFFFAOYSA-N 446.509 4.778 0 40 IJAB CCC[C@@H](NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1 60367515 TWQCIQNASNAONQ-GOSISDBHSA-N 433.405 4.662 0 40 IJAB CN1c2cc(Cl)ccc2-c2nc(SCc3ccc(Cl)cc3)ncc2S1(=O)=O 67260220 BECLUYYNTWTPHO-UHFFFAOYSA-N 438.361 4.881 0 40 IJAB CC[C@@H](NC(=O)c1oc2ccc(Br)cc2c1C)c1nnc2n1CCCCC2 72271643 AOJPPEBRPZVGLS-OAHLLOKOSA-N 431.334 4.703 0 40 IJAB O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102077159 NROVJZZKBKVOJN-CRNSPECLSA-N 435.479 4.617 0 40 IJAB O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102085800 FSYWRCOZSBSWLZ-AJKYEQNVSA-N 434.495 4.650 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c(C)c1 113946567 BNSYDWXOLOJVAS-QGZVFWFLSA-N 428.579 4.681 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)c(C)c1 219162854 UEFGFMBRVNGQBQ-IBGZPJMESA-N 434.561 4.665 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 222559138 JQMNRCJXRPLRJM-OPAMFIHVSA-N 448.966 4.752 0 40 IJAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n(-c2ccccc2)c1C 223249217 BGUMADHSIPJESK-JWQCQUIFSA-N 447.652 4.722 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c(C)c1 223827933 DSGAWWYGIWITKE-LJQANCHMSA-N 442.987 4.812 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223979600 LIQRWIJHLNQVCS-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cc(C)cc(C)c1 224190870 VYFRQSYASLUULR-UHFFFAOYSA-N 449.547 4.881 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224554045 HFVZDLNGOBKRIQ-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB O=C(NC[C@H]1CCCO1)c1ccccc1-c1ncc(-c2cccc(Br)c2)o1 224949936 MMYRIVXIIVLBKO-MRXNPFEDSA-N 427.298 4.680 0 40 IJAB Cc1cccc(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224957384 UWQYHJGORLSYIS-SANMLTNESA-N 446.566 4.841 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224965259 DZENBQRPYOOJND-DEOSSOPVSA-N 440.653 4.932 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 225383294 PFXHMRWTMHCNDF-MOPGFXCFSA-N 428.598 4.509 0 40 IJAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)ccc21 225679812 PJMVQSXCWQXKDU-UHFFFAOYSA-N 437.546 4.529 0 40 IJAB CCCCCC(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(Br)c1 226351465 PUVLRMBPXHPZBI-UHFFFAOYSA-N 439.331 4.801 0 40 IJAB Cc1cccc2nc(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(Cl)c5)o4)C3)cn12 257340608 ZGWIGYBSYKIXHY-GOSISDBHSA-N 434.927 4.895 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c1 408596553 WRSIWZYWBDXWRT-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408676217 AMDGEHDKCGAXSQ-SLUIBLPYSA-N 443.330 4.582 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 408679281 VTOXFQMKNRMUSI-UHFFFAOYSA-N 441.487 4.785 0 40 IJAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(Br)cc1 408704723 RVZBPKZJBQTYAS-UHFFFAOYSA-N 445.338 4.530 0 40 IJAB COc1ccc(-c2nc(Nc3ccc(Cl)cc3Cl)sc2CC(=O)O)c(OC)c1 408896539 RSHOQODDUMVXFI-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409173982 ONENHNPDEVUAPI-MHWRWJLKSA-N 435.705 4.594 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409254182 VRRRGYJRJOYOQV-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB CCCC[C@H](CC)C[n+]1nc2c(Br)c3nsnc3c(Br)c2[nH]1 1857775977 OODFLNYVWHTIPG-QMMMGPOBSA-N 448.208 4.597 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1Cl 681337 YKVLCQKLSYNTIR-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB COc1ccc(C(=O)N[C@@H](c2ccc(C(C)C)cc2)n2nnc3ccccc32)cc1OC 885448 BGQNKIAGVVDCNM-XMMPIXPASA-N 430.508 4.549 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)c(C)c1 900171 NVLFJOGSZOPXEF-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cc1cc(C)c2cc(CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 914488 ITSGMLURECZIOA-UHFFFAOYSA-N 442.556 4.808 0 40 IJAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4)C(=S)N32)cc1 986058 KKOZURZYSBTTFE-UPVQGACJSA-N 439.540 4.824 0 40 IJAB biogenic CN(C)CCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 1826243 CPSDHJDRBSLHAR-UHFFFAOYSA-N 437.569 4.714 0 40 IJAB C[C@@H](Sc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3)C(=O)Nc1ccccc1 1856255 QTKVEPVUVMSUCZ-LLVKDONJSA-N 430.624 4.961 0 40 IJAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c12 2095367 CQGHIAYMASTDEX-QHCPKHFHSA-N 437.492 4.520 0 40 IJAB biogenic O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccccc1Cc1ccccc1 2624202 NIMSZYNNJKCEMQ-UHFFFAOYSA-N 437.425 4.588 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 3302613 BBTKRODZGPLZQC-OAHLLOKOSA-N 443.459 4.637 0 40 IJAB CC(C)CCn1c(SCC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O 3315294 LAPQXIQZDVHBBV-UHFFFAOYSA-N 429.973 4.505 0 40 IJAB COc1ccc(-c2cc(-c3nnc(COC(=O)[C@H]4C[C@H]4C)o3)c3ccccc3n2)cc1OC 3387512 DMGFPNFNXGWPFK-PBHICJAKSA-N 445.475 4.668 0 40 IJAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1O[C@@H](C)c1ccccc1 6458596 SOVJBVYYVHADQB-FLVDCRJSSA-N 442.540 4.996 0 40 IJAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 8589979 ZIJYOGLJCPFJBL-AREMUKBSSA-N 433.935 4.952 0 40 IJAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)coc2c1C 8869195 AMZTWTMSJVDAAT-UHFFFAOYSA-N 440.565 4.796 0 40 IJAB COc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)ccc1OC(F)F 8884438 NHPKFTJWIDQVNN-UHFFFAOYSA-N 440.613 4.692 0 40 IJAB Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9293295 LXWOAUWGBPDMFG-FGZHOGPDSA-N 431.858 4.678 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccc(C)cc3)n(C)c3ccccc3c2=O)cc1OC 9327827 WVZPCTCHJNLKEI-UHFFFAOYSA-N 428.488 4.783 0 40 IJAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1cccc(C)c1 9452520 MEBBBMYOGZBENX-CQSZACIVSA-N 448.951 4.812 0 40 IJAB CCCC[C@@H](CC)CNC(=O)C[C@H](C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 9851253 XSKBTAGHMZWEOP-VQTJNVASSA-N 436.040 4.738 0 40 IJAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(C)cc3c2=O)cc1 9855739 DLBMQXPTNVJTON-UHFFFAOYSA-N 428.463 4.627 0 40 IJAB Cc1nc2c(ccc3nc(NC(=O)CCCS(=O)(=O)c4ccc(F)cc4)sc32)s1 9914837 CHRZLKLRZOSEIH-UHFFFAOYSA-N 449.554 4.546 0 40 IJAB COc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nnc2-c2ccccc2)cc1 9982924 YBJLWLLDPWZALM-GOSISDBHSA-N 444.560 4.912 0 40 IJAB Cc1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1C 10336138 WTEBIXXMWULWPX-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB COc1ccc(C(=O)CSc2nc(CC(=O)Nc3cc(C)ccc3C)cs2)cc1 11695021 IDXQXBRCHVLYKD-UHFFFAOYSA-N 426.563 4.925 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)Cc1ccccc1 12409542 OWAIOWKORTZDQL-UHFFFAOYSA-N 440.565 4.538 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc(F)c1 12637480 RUYZPENOTYRJIA-NRFANRHFSA-N 438.528 4.514 0 40 IJAB CCc1cccc(NC(=O)[C@H]2CS[C@@]3(c4ccc(Br)cc4)CCC(=O)N23)c1 12754257 VOMOFFSQEURLIP-WIYYLYMNSA-N 445.382 4.541 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc3scc(-c4ccc(F)cc4)n23)cc1 12878502 UWRQCVNWRAJTFN-UHFFFAOYSA-N 426.498 4.530 0 40 IJAB COc1cc(CN(C(=O)Cc2nc(-c3ccccc3)oc2C)C2CC2)ccc1OC(F)F 12997978 LWXMKNNVPOXCML-UHFFFAOYSA-N 442.462 4.994 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2cccc(Cl)c2)cc1 13095361 FYRVCKRTAJVEDX-IAGOWNOFSA-N 443.927 4.548 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccc2c(c1)CCC2 13117488 IOMHYRMSAMFXDF-UHFFFAOYSA-N 441.560 4.608 0 40 IJAB Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccccc1 14067416 MPYJEAOZBAFJPO-UHFFFAOYSA-N 441.969 4.990 0 40 IJAB CCCOc1c(Cl)cc(C(=O)N2CCN(C)c3nc4ccccc4nc32)cc1OCC 14180584 BNMRZJOMYSMTEL-UHFFFAOYSA-N 440.931 4.567 0 40 IJAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccccc4C)c3)nc2c1 14270736 SYAAWBHSOYKPMC-UHFFFAOYSA-N 447.516 4.704 0 40 IJAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2ccc(C)cc2O)cc1OC 14779728 KAZUWCZMAGTRMM-UHFFFAOYSA-N 429.476 4.823 0 40 IJAB COc1ccc(OCC(=O)N(C)[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1 15835487 WJIBGQGZUDPSIU-SANMLTNESA-N 430.504 4.812 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16400188 PLDGFAIGZZKNKI-ZZXKWVIFSA-N 429.712 4.871 0 40 IJAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)c1 16956057 SQPOKXCIQHRINA-UHFFFAOYSA-N 446.532 4.994 0 40 IJAB CC(C)CCn1c(SCc2nc(N)c3ccccc3n2)nc2cc(Cl)ccc2c1=O 18330130 YTCSPNGBFQGAAZ-UHFFFAOYSA-N 439.972 4.914 0 40 IJAB CNC(=O)c1ccc(-c2cc(C)nc([C@@H]3CCCN3Cc3ccc4ncccc4c3)c2)cn1 19691056 NILYFKHOYWLYSV-SANMLTNESA-N 437.547 4.697 0 40 IJAB NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)CCc2ccccc2)CC1 19700090 DSVCKOMCNKQJOC-UHFFFAOYSA-N 444.550 4.762 0 40 IJAB CC(C)NC(=O)c1cc([C@@H]2CCN(C(=O)c3ccc4ncccc4c3)C2)nc2ccccc12 19761409 CQWPEVPQPNWTOI-HXUWFJFHSA-N 438.531 4.551 0 40 IJAB CCOc1ccc(N2C(=O)C[C@H](N3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1 19890302 CCKWWVURKUMZQT-QHCPKHFHSA-N 440.971 4.715 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12 20675164 FHQPAMCWXJWZIQ-PKTZIBPZSA-N 449.551 4.741 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1N1CCCCS1(=O)=O 21756418 HCHQTLDCTWROEF-UHFFFAOYSA-N 436.533 4.970 0 40 IJAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N2Cc3ccccc3[C@H](c3ccccc3)C2)C1 29839662 ATVWZHZMMVCBJE-GGAORHGYSA-N 430.573 4.775 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccccc3C(=O)N(C)C)cccc2c1=O 32003682 NTVYNSOQOOFDFX-UHFFFAOYSA-N 426.472 4.723 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)c(OC)c2)c1[C@@H]1C(=O)Nc2ccc(Cl)cc21 32069527 YOOJYUQTRWLOTH-LJQANCHMSA-N 440.883 4.531 0 40 IJAB Cc1cccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)c1 32641234 BTCIPIVXGYMQSM-ROUUACIJSA-N 441.405 4.577 0 40 IJAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1ccc(-c2nc3ccccc3s2)cc1 32808764 UCSMQIIJIWHUEV-UHFFFAOYSA-N 448.529 4.870 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(Cn2nc3ccccn3c2=O)c1 32925753 MKBPPQKWRRQUTI-UHFFFAOYSA-N 448.526 4.705 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1 35289127 LNNKFMJALMAUDW-UHFFFAOYSA-N 429.549 4.682 0 40 IJAB COc1cccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C)nnc2-c2ccncc2)c1 35311092 LNDVQDAQJYQFGL-KRWDZBQOSA-N 445.548 4.766 0 40 IJAB Cc1cc(C)cc(NC(=O)CCn2c(=O)cc(C(F)(F)F)c3cn(CC(C)C)nc32)c1 36621725 ARMWGQGZLFKMNI-UHFFFAOYSA-N 434.462 4.518 0 40 IJAB O=C(Cc1csc(SCC(=O)c2ccccc2)n1)Nc1nc2c(s1)CCCC2 38488073 BIVQFVUOHYCERY-UHFFFAOYSA-N 429.592 4.635 0 40 IJAB COc1cc(CCC2CCN(C(=O)c3ccc(-c4nc(C)no4)cc3)CC2)cc(OC)c1 40051088 UINGNIRAUBVEQP-UHFFFAOYSA-N 435.524 4.547 0 40 IJAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)Cc2cc(=O)n3cccc(C)c3n2)c1 40051374 ZLFBQBDCLZERTN-FQEVSTJZSA-N 440.547 4.725 0 40 IJAB CCOC(=O)c1cc2cc(NC(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)ccc2s1 40082376 GSHSQJXRXXCGAU-HXUWFJFHSA-N 434.517 4.981 0 40 IJAB COc1cccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccccc4Cl)c32)c1OC 40288281 YXVAOJQTERPUQZ-ZDUSSCGKSA-N 426.856 4.970 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)c3cc(Cc4ccccc4)ccc3O)CC2)cc1 58357722 LNKSJPPASQTXMY-UHFFFAOYSA-N 429.516 4.727 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4OCC)nccn3n2)cc1 67290373 NZZGIOBDWJVYCG-UHFFFAOYSA-N 448.548 4.925 0 40 IJAB CN(C(=O)c1cccc(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c1)c1ccccc1 69946551 SFLQXCDXDOJCIY-HSZRJFAPSA-N 433.483 4.708 0 40 IJAB O=C(Cc1ccccn1)N1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1 72359604 RPCQKDAVHCMXMV-UHFFFAOYSA-N 426.442 4.506 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@H]3c3cccc(Nc4nc(C)c(C)s4)n3)nc2c1 72375556 FAYDYLIBUIGORP-IBGZPJMESA-N 432.553 4.832 0 40 IJAB C=Cn1cc(CN2CCC(Cc3cc(-c4ccccc4C)no3)(C(=O)OCC)CC2)c(C)n1 72393960 NJQRFDUZTNDLPZ-UHFFFAOYSA-N 448.567 4.643 0 40 IJAB CC(C)[S@@](=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F 72482091 USQPXRQLUWVIAC-HKBQPEDESA-N 440.475 4.618 0 40 IJAB Cc1nc(-c2ccccc2Cl)sc1C(=O)NCc1cccc(N2CCOC2=O)c1 84064730 LNQPMZIOKQCVQO-UHFFFAOYSA-N 427.913 4.659 0 40 IJAB C[C@@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)[C@H]1C[C@@H]2CC[C@@H]1C2 100562733 OELLNEOIZQVBDK-MUIFIZLQSA-N 428.458 4.970 0 40 IJAB CCc1ccccc1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 101095252 LKCOPUVFWZZNIA-DQCONPEVSA-N 441.959 4.973 0 40 IJAB O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)O1)N(Cc1ccco1)C1=CCCCC1 105481177 ZHPWJJKFIMRTJF-QOCHGBHMSA-N 434.521 4.775 0 40 IJAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CCC[C@H]1C 108860138 HEFBWWKAIOBIEH-VCBZYWHSSA-N 449.473 4.942 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccc3ccccc3c2)cc1 222767989 BORRKDHWGAGPCH-UHFFFAOYSA-N 444.556 4.903 0 40 IJAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223173058 OVPZAETXJVIWIR-LJQANCHMSA-N 448.588 4.633 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1C 223418069 GIYPRXJVTZZEOB-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223507001 AWHZHBVQFYMELZ-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 223957655 LQKYVCNYGPJMJG-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3cccc(C)c3)cc2C)cc1 224497562 ODKUBOPSXWONBW-UHFFFAOYSA-N 436.577 4.709 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)ccc3C)cc2)c1 224551503 SLHJNLWVUGKXHI-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccccc1O 224596161 LOTLTNPDOUUKNC-DNQXCXABSA-N 442.544 4.764 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC(=O)C(C)C 224962488 FOYDMDLZZQPBOH-UHFFFAOYSA-N 443.388 4.566 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224999533 RNFJLJKGMYQUPF-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCOC1CCCCC1 225445567 ALORKYLUXZMTBO-XLNRJJMWSA-N 426.582 4.683 0 40 IJAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4scnc4C)CC3)CO[C@H]21 257337008 YQYSVQVTROXVLK-PKOBYXMFSA-N 442.581 4.631 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C(=O)[C@@H]21)c1ccccc1 408619726 HCCWCBFBCOJSFR-KOVSNXQUSA-N 427.500 4.647 0 40 IJAB O=C(NN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1ccccc1Cl 408662298 XQSQIHVOEOOORW-UHFFFAOYSA-N 438.481 4.895 0 40 IJAB O=C1N/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1F 409071291 QJYTXTYRCVVAGI-XDHOZWIPSA-N 429.373 4.728 0 40 IJAB Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1C(C)(C)C 409242902 WQFQBUCXZXDMIX-VCHYOVAHSA-N 429.517 4.674 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc(F)c1 409246817 DVYVCEBDPZTEIR-FYJGNVAPSA-N 432.451 4.506 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(C)cc2C)cc1 409320556 BVCZFKGDAXYFGF-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CC(=O)c1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(C(C)=O)cc3)c3ccccc32)cc1 538556261 IRCCKRFYEFUVNE-QGZVFWFLSA-N 440.499 4.788 0 40 IJAB CC(C)CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 585267438 OGIIAKOBVCACHH-XMMPIXPASA-N 447.934 4.988 0 40 IJAB CC(C)N(CCOc1ccc2cc(Br)ccc2c1)C(=O)CCCn1ccnc1 608194580 VYMLMHCNTBJMNJ-UHFFFAOYSA-N 444.373 4.895 0 40 IJAB CCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1C[C@]3(C)CC 2368963 FQTPLSRHNVVSCQ-VWLOTQADSA-N 430.577 4.942 0 40 IJAB COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1 2437802 UJAAVYJJOOZKGA-UHFFFAOYSA-N 440.219 4.888 0 40 IJAB biogenic Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)c1 2692321 SZUQLPBNALMUOE-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N(C)Cc3ccccc3)nc3ccccc3c2=O)c(C)c1 3463594 UPZRJTLMXJCIAH-UHFFFAOYSA-N 443.572 4.753 0 40 IJAB Cc1ccc2cc(CN(CCCN(C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 6409502 FVTFDSRQFONEJC-UHFFFAOYSA-N 443.016 4.641 0 40 IJAB COc1ccc(CCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)c(C)c2)cc1 8414471 BNIQVYSNNPVNOB-KQWNVCNZSA-N 434.561 4.503 0 40 IJAB biogenic C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccccc1C(=O)NC1CCCC1 8777284 KMRLQNVYFUVICE-INIZCTEOSA-N 436.581 4.600 0 40 IJAB COc1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)cc(Cl)c1OC(C)=O 9215683 GHJLUHGKZGEMFC-UUASQNMZSA-N 440.666 4.925 0 40 IJAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O 9233146 NYYKTEACMJAGLU-OVCLIPMQSA-N 437.304 4.682 0 40 IJAB Cc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238275 FNRGXWFEFJSGLT-NHCUHLMSSA-N 427.533 4.651 0 40 IJAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccn3)sc2c1 9240738 HJOMHGIATDAKIH-FQEVSTJZSA-N 425.469 4.856 0 40 IJAB CCOc1ccc(-c2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2C)cc1 9390529 ZMYAHNRGQNTQRY-UHFFFAOYSA-N 443.956 4.929 0 40 IJAB Cc1cc(Cl)cc2sc(N(C[C@@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522624 ZZHVCQXXYPHQNK-INIZCTEOSA-N 444.940 4.742 0 40 IJAB C[C@@H]1C[C@H](N(c2ccccc2)S(C)(=O)=O)c2ccccc2N1C(=O)c1ccc(F)cc1 10153327 HFOMTDYCRKAJQO-HXOBKFHXSA-N 438.524 4.772 0 40 IJAB Cc1ccc(-c2nnc(SC[C@@H](O)Cn3c4c(c5ccccc53)CCCC4)n2C)cc1 12462082 MKKCCKXAOUXRCF-IBGZPJMESA-N 432.593 4.777 0 40 IJAB CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2C)cc1 12636631 FUPIAWVJYLUIPK-NRFANRHFSA-N 436.581 4.712 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495596 HYMXXSHBPXMLQJ-QFIPXVFZSA-N 448.571 4.715 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 14155535 PPQKYVUOIVBYNR-UHFFFAOYSA-N 438.549 4.982 0 40 IJAB Cc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cs2)cc1 14171089 DDERQSBJCJXPRB-UHFFFAOYSA-N 433.455 4.848 0 40 IJAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@H](CC)CO)c2c1C 14254854 NPOIVVULESAFID-CQSZACIVSA-N 431.583 4.652 0 40 IJAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccccc4F)c(Cl)c1=O)(C3)C2 16450487 OLAFGHHUGVNFAR-NAZSJPOASA-N 431.895 4.550 0 40 IJAB COc1cc(CNc2ccc(NC(=O)CC(C)C)cc2)ccc1OCC(=O)NC(C)(C)C 16575035 VRCFVMFJFRXDKA-UHFFFAOYSA-N 441.572 4.585 0 40 IJAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2ccc(Cl)c(C)c2)cc1 17102810 SHPZSJHXMJQUHI-UHFFFAOYSA-N 438.911 4.832 0 40 IJAB CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)C1 19528952 ZEQZQCGTYDBTLQ-JDFPCGKGSA-N 434.605 4.525 0 40 IJAB CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)C1 19528953 ZEQZQCGTYDBTLQ-VCDUZZEYSA-N 434.605 4.525 0 40 IJAB COc1cccc(-c2cc(C)nc(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)c2)c1 19690627 HWPPMPBRLPOTRI-UHFFFAOYSA-N 432.568 4.594 0 40 IJAB O=C(Nc1ccc(F)cc1F)c1cccnc1N1CCN(c2cccc(Cl)c2)CC1 20404845 OYHFUZQTWKYMPK-UHFFFAOYSA-N 428.870 4.592 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)cc1 20484501 ZFLXCBLIVZNLBI-VWLOTQADSA-N 448.588 4.769 0 40 IJAB O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1ccc(Br)cc1 20765278 GHKAIQOPQKVYIW-UHFFFAOYSA-N 441.148 4.819 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2)NCc1ccco1 21577188 FNFQFAZNINPSOO-SAPNQHFASA-N 442.471 4.771 0 40 IJAB C[C@@H](C(=O)Nc1cccc2ccccc12)N1CCN(CCOc2ccc(Cl)cc2)CC1 22791547 HASKTEGSQSIDSF-IBGZPJMESA-N 437.971 4.517 0 40 IJAB O=C(Cn1cnc2ccc(Br)cc2c1=O)c1ccc2c(c1)-c1ccccc1C2 22986910 BDYDNGJHWUAJHY-UHFFFAOYSA-N 431.289 4.613 0 40 IJAB COc1ccc(-c2nnc([C@@H](C)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1 23701625 IICHKFJOVKSBSR-OAHLLOKOSA-N 432.446 4.647 0 40 IJAB O=C1C[C@H](C(=O)N(Cc2cccc3ccccc23)c2ccccn2)CN1Cc1ccccc1 27992004 IAIIWIGATAYTAT-DEOSSOPVSA-N 435.527 4.817 0 40 IJAB NC(=O)N[C@H](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)c1ccccc1Cl 30135274 TXIKNVXNOPNMSF-YLJYHZDGSA-N 431.920 4.546 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1Cl 30853382 KXOOJSJJRQXJOE-UHFFFAOYSA-N 447.112 4.950 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)c1 30860307 CFVXWIOYCHLLNV-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB O=C(NCCc1ccc2c(c1)OCO2)c1ccccc1CSc1nc2ccccc2o1 32741217 IMYUJJGPLFFBKC-UHFFFAOYSA-N 432.501 4.821 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 33004216 BHOOZUTZTQWULT-NRFANRHFSA-N 446.595 4.822 0 40 IJAB COc1ccc(-c2csc(-c3cc(NC(=O)c4cccs4)n(C)n3)n2)cc1OC 35683117 RLBCVJQPWMGMDN-UHFFFAOYSA-N 426.523 4.542 0 40 IJAB Cc1ccc(Cn2c(SCC(=O)NCc3ccccc3)nc3ccsc3c2=O)cc1C 57426317 FWKUXFFEOWWIGF-UHFFFAOYSA-N 449.601 4.532 0 40 IJAB CCCOC(=O)c1cc(Br)ccc1NC(=O)Cc1csc(-c2ccco2)n1 58157370 LIAONWKMDAWGQM-UHFFFAOYSA-N 449.326 4.914 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1C 59176156 LMWCHHCBHQCZCT-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 59372300 BRTJKEFRXHRMLY-OAQYLSRUSA-N 430.614 4.831 0 40 IJAB Cc1ccc(-c2nc(C)c(C(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)s2)c(C)c1 60203798 WEQKRPAZDCPRPP-UHFFFAOYSA-N 427.913 4.972 0 40 IJAB O=C(c1cccc(F)c1)N1CCC[C@H](c2nc(N3CCCCC3)ncc2-c2cccnc2)C1 72338464 OEUXCIWVPHARLQ-NRFANRHFSA-N 445.542 4.688 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1c(C)nc2sccn12 72370482 DBFVRLIFCIPZFN-INIZCTEOSA-N 438.622 4.876 0 40 IJAB Cc1cc(Cl)cc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)c1 113628630 YQMDNEBRWRFRHD-PMACEKPBSA-N 440.952 4.835 0 40 IJAB CC(C)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 113941042 MYPHDVMCANEDES-CYBMUJFWSA-N 429.369 4.910 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C)c1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220684487 KNQIYZAWYRPGJF-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 222653659 ASSBESGPCUWLMV-JOCHJYFZSA-N 428.548 4.660 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 224736903 CIIAJQIXBRYASH-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 225185768 JHMDQFQOJSZJNQ-XMMPIXPASA-N 432.564 4.861 0 40 IJAB CCCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 225198884 POIKGUIGNGIHPJ-MOHJPFBDSA-N 448.588 4.975 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 225206496 KIOXUTVZUNDSQO-MJGOQNOKSA-N 430.976 4.668 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 225255398 BSKIMQMLGOEVSC-QFIPXVFZSA-N 430.589 4.950 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 225692726 LAYSDDCUJAGVTQ-IBGZPJMESA-N 442.575 4.692 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)C1 248277552 ZHHHEPRIIZUPBS-ZJPWWDJASA-N 436.621 4.749 0 40 IJAB Cc1ccccc1-c1nc2sc(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n2n1 254905661 LWFZRWQYPGFDKR-UHFFFAOYSA-N 447.604 4.975 0 40 IJAB CC(=O)NC[C@H]1CC[C@H](c2c(C(=O)NCc3cccc(C)n3)sc3ccccc32)CC1 257229253 FXJFRLPRDAJMQS-WGSAOQKQSA-N 435.593 4.945 0 40 IJAB Cc1ccc(C)c(-c2ccc(OC(=O)c3ccccc3I)nn2)c1 408531515 UMJCRQRAFOGBCA-UHFFFAOYSA-N 430.245 4.584 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCCC1 408614158 ZEAPMFVWFBLFLS-UHFFFAOYSA-N 441.037 4.893 0 40 IJAB CC(F)(F)[C@@]1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc(Br)cc1 408998814 ONWKFVFLSRHWLH-SFHVURJKSA-N 443.675 4.697 0 40 IJAB COc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C 409344596 HMVLZRHWWGHVED-NDENLUEZSA-N 440.521 4.502 0 40 IJAB O=C(CCC1CCCC1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570759 QWASXEUYPKDTGU-UHFFFAOYSA-N 427.585 4.914 0 40 IJAB Cc1noc(C)c1CCC(=O)NC[C@@H](Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 1081814703 JYKFGJZRAPOZPT-GOSISDBHSA-N 436.943 4.896 0 40 IJAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCc2sccc2[C@H]1c1ccccc1 1615584337 RRPVPJIGSZKDQA-KBMIEXCESA-N 447.604 4.559 0 40 IJAB C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 687564 ZMZPCDKUFVFWOC-CYBMUJFWSA-N 432.343 4.693 0 40 IJAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O)c1ccccc1 704961 BPURZBUSEULTGL-UHFFFAOYSA-N 435.435 4.680 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)cc1 741753 DMJJTJJXYAYANO-VWLOTQADSA-N 444.556 4.677 0 40 IJAB Cc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(C)c2)c1 1357180 KEIXWEHFXAXRQT-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB O=C1CN(C(=O)CSc2nc(C3CCCCC3)nc3ccccc23)c2ccccc2N1 1376454 FCHYZLHZBKGNOU-UHFFFAOYSA-N 432.549 4.755 0 40 IJAB COc1ccc2[nH]c3c(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)ncnc3c2c1 2428481 XDFDTAXBSMFMOU-UHFFFAOYSA-N 442.441 4.627 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nnc2-c2ccccc2)cc1 2626130 YBIXDESIHFAUDZ-UHFFFAOYSA-N 432.549 4.873 0 40 IJAB O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2F)c2ccc(F)cc12 2692043 HYDQXPLQCQYQMZ-UHFFFAOYSA-N 445.874 4.814 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 3170654 VSSAZFFTOOVIAK-SFHVURJKSA-N 437.005 4.868 0 40 IJAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ncc(Cl)cc1Cl 3259174 KBRJYTDRRNUINX-UHFFFAOYSA-N 426.354 4.583 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(Br)cc2)c2c3c(sc2n1)CCC3 3267073 FNMMOWGXMCFVAJ-UHFFFAOYSA-N 434.384 4.982 0 40 IJAB Cc1cc(C(=O)COc2ncnc3c2cnn3-c2ccccc2)c(C)n1Cc1cccs1 3426340 NYZOBFDMBLLDOP-UHFFFAOYSA-N 443.532 4.605 0 40 IJAB Cc1ccc2[nH]c(SCC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)nc2c1 8065747 JGJDCXCGUUQIBL-QFIPXVFZSA-N 425.554 4.638 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1sc(-c2ccc(F)cc2)nc1C 8609384 ABUWUFLJEDHAGO-UHFFFAOYSA-N 431.920 4.517 0 40 IJAB C[C@@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(C(N)=O)cc1 8745186 POISSCPXCWSSTP-MRXNPFEDSA-N 449.580 4.533 0 40 IJAB CCCCCn1nc(C(=O)Nc2ccc(Br)cc2F)c2ccccc2c1=O 8750799 UUZVBAQHAOEBJU-UHFFFAOYSA-N 432.293 4.741 0 40 IJAB Cc1cc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)n(-c2ccccc2)n1 8755951 SIXWGPHKRRLPGS-SFHVURJKSA-N 431.565 4.609 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@@H](c2cccc(O)c2)N(Cc2ccc(F)cc2)C3=O)c1 8845161 KAWDGYDMZDLWPI-XMMPIXPASA-N 443.478 4.989 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1Cl 8961237 GUWSBHPLQZUHJQ-UHFFFAOYSA-N 430.869 4.507 0 40 IJAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CC=C(c2ccccc2)CC1 9320803 BTUXKVKMGHHUJI-UHFFFAOYSA-N 427.547 4.556 0 40 IJAB CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(N3CCOCC3)cc2)cc1 9422615 OQUQNMXRFCEGKD-VWLOTQADSA-N 429.520 4.693 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3ccccc3SCc3cc(C)on3)cc2)CC1 9468967 GSXAKISYNNYQCB-UHFFFAOYSA-N 436.581 4.670 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)cc1 9570177 DLIDPDWISLSRHJ-UHFFFAOYSA-N 444.560 4.906 0 40 IJAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 9698913 UMBHYKSFEGRWFT-UTKZUKDTSA-N 442.629 4.543 0 40 IJAB Cc1ccc(CN(C)C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)o1 9835468 MZATWVLCTLMTSU-UHFFFAOYSA-N 438.578 4.572 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)CC2)c(F)c1 9979402 RKZJNPNUDMNHRS-UHFFFAOYSA-N 449.526 4.582 0 40 IJAB C[C@@H](NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10276581 FLVCYCOOEISHCN-QGZVFWFLSA-N 434.577 4.547 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)c(C(=O)O)c1OC 12660384 WQNPXEOURZCILV-NLFFAJNJSA-N 444.487 4.953 0 40 IJAB biogenic C[C@H]1Cc2ccccc2N1C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12798115 JQDZQHDAMPBSJU-INIZCTEOSA-N 425.550 4.529 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1F 12870033 JISPWFAOKHLGPA-LJQANCHMSA-N 444.507 4.509 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1c(C)cccc1C)CC2 12989448 XXNYTYCWHSDGKE-VWLOTQADSA-N 436.577 4.968 0 40 IJAB Clc1ccc(-c2nc(CSc3nnc(N4CCCC4)n3Cc3ccco3)no2)cc1 13010130 OLPSLROSSQNJMN-UHFFFAOYSA-N 442.932 4.515 0 40 IJAB O=C1c2n[nH]c(-c3ccc(F)cc3)c2[C@@H](c2cccnc2)N1CCc1c[nH]c2ccccc12 13691598 FLOUJQOABOPRKO-RUZDIDTESA-N 437.478 4.880 0 40 IJAB CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 15225509 AYJCDMSDEQUTNN-UHFFFAOYSA-N 443.528 4.709 0 40 IJAB O=C(CCc1nc(-c2ccsc2)no1)Nc1cc(C(F)(F)F)ccc1-n1cccn1 15640847 NKMSLGLWNXYCDI-UHFFFAOYSA-N 433.415 4.574 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 15657431 KQEVWAUQFLNHIL-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)COc2cc(C)c3ccccc3n2)cc1 15981956 MAIOHQRTUYEYLU-UHFFFAOYSA-N 441.487 4.822 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc(=O)oc2cc(C)c(C)cc12 16588552 JYVFHBKFHRHALY-UHFFFAOYSA-N 432.442 4.889 0 40 IJAB O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 17191143 IXBHHGGDSQVRMT-UHFFFAOYSA-N 427.334 4.529 0 40 IJAB Clc1ccc(-c2noc(CSc3nnc([C@H]4COc5ccccc5O4)o3)n2)cc1 19297040 FGRHUDMOYGYFFG-OAHLLOKOSA-N 428.857 4.578 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)C[C@H](C)CC(=O)O)c2C(=O)NCc2ccccc2)C1 19636871 LMUCYDMVFFIYNG-HOTGVXAUSA-N 442.581 4.632 0 40 IJAB COc1cc(C)ccc1CN1CC[C@](Cc2cc(C3CCCCC3)no2)(C(=O)N(C)C)C1 19739230 LFQMXPDQTYLCFV-AREMUKBSSA-N 439.600 4.562 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20144198 IBUYBPYIIYKGKQ-UHFFFAOYSA-N 436.689 4.872 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccccc2Cl)C12CCCCC2 20729318 CZWFOEZLABKIHU-QFIPXVFZSA-N 440.971 4.545 0 40 IJAB CCOc1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3ccc(C)cc3n2)c1 21100246 IVOLYIBDYZRYCR-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB O[C@@H](COc1cccc(Oc2ccccc2)c1)CN1CCN(c2ccc(Cl)cc2)CC1 23109843 LSJSTZRULOBPQL-JOCHJYFZSA-N 438.955 4.694 0 40 IJAB CCOc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(CC)cc2)cc1 23125764 HITLLLWATWLBBT-UHFFFAOYSA-N 444.578 4.787 0 40 IJAB CCOc1ccc(-n2c(SCc3noc(-c4ccco4)n3)nc3ccccc3c2=O)cc1 24044713 HWKHJYHKUNQNNR-UHFFFAOYSA-N 446.488 4.720 0 40 IJAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(-n2ccnc2)cc1 24050864 LGWFBBRXAVMGJE-UHFFFAOYSA-N 433.515 4.714 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)Nc1nc2ccccc2s1 27936506 CKZQBRUBFQGNPX-MRVPVSSYSA-N 433.253 4.782 0 40 IJAB Cc1cc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 28943336 XQOULWPWDUSKDD-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1N1CCCC1=O 30758481 HPIALBLTXLYQLJ-UHFFFAOYSA-N 432.851 4.595 0 40 IJAB COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(OC)cc1Cl 31904055 NWFUEQPMCAMRHF-UHFFFAOYSA-N 431.941 4.748 0 40 IJAB O=C(Nc1ccc(Cl)c(-c2nc3cnccc3o2)c1)c1cncc(Br)c1 32093668 OLEICWSBZYHAHU-UHFFFAOYSA-N 429.661 4.953 0 40 IJAB Cc1ccc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)c(C)c1 32116552 PPDBWLZMSQCTSD-UHFFFAOYSA-N 429.108 4.552 0 40 IJAB O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2nc3ccccc3s2)cc1 32738177 ZLJYCZXYDLTSKL-UHFFFAOYSA-N 428.469 4.555 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(F)cc1Br 32817302 SOOWJDUAMDDFRU-UHFFFAOYSA-N 426.307 4.557 0 40 IJAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 32937701 KFIZTGYYTJVYLA-AWEZNQCLSA-N 446.338 4.954 0 40 IJAB CCOc1ccc(-c2nc(-c3ccccc3OCC(=O)Nc3ccc(OC)cc3)no2)cc1 33325056 FVXYKNUNSBKBDN-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB COc1cc(CN[C@H](c2ccccc2F)c2nccn2C)cc(Cl)c1OC(F)F 40091397 OIPPSINEJBPKFN-QGZVFWFLSA-N 425.838 4.702 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCC(N(C)c3ccccc3)CC2)cc1 40150178 ZFVAZTPPJVJIJH-UHFFFAOYSA-N 433.552 4.540 0 40 IJAB CC(C)(C)OC(=O)NC[C@@H]1CCCCN1Cc1nnc(-c2ccc(Cl)cc2Cl)o1 60269116 URHRIEGOOBKRCV-AWEZNQCLSA-N 441.359 4.923 0 40 IJAB O=C(Nc1cc(-c2cccc(Br)c2)ncn1)c1ccccc1Br 72290551 IEGFGNFIGXTGIV-UHFFFAOYSA-N 433.103 4.921 0 40 IJAB COC(=O)[C@](C)(c1ccc(Br)cc1)N(C)C(=O)c1cccc(C(F)(F)F)c1 72292710 ZICMUJJMFWYVNG-SFHVURJKSA-N 444.247 4.628 0 40 IJAB COc1ccccc1C(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccncc3[nH]2)C[C@H]1C(C)C 72320942 HOJQFZODJMISEX-ZJOUEHCJSA-N 432.568 4.794 0 40 IJAB biogenic,in-vitro COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cccc(OC)c2)cc1 79190685 SEMOJFXFPCQXJH-GOSISDBHSA-N 444.439 4.624 0 40 IJAB biogenic O=Cc1cccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)c1 95938045 WQXUHNBQQDFCID-UHFFFAOYSA-N 441.306 4.515 0 40 IJAB C[C@@H](CC(=O)N(C)Cc1cccc(Cl)c1)NCc1ccnc(N2CCCCCC2)c1 95967812 KXFKKKKQWIXWNX-IBGZPJMESA-N 429.008 4.642 0 40 IJAB Cc1noc([C@H](Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2ccccc2)n1 97000568 JGOYUJFVGBJSEB-SJLPKXTDSA-N 439.566 4.759 0 40 IJAB Cc1ccc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4c(C)n(C)c5ccccc45)CC3)o2)cn1 100155937 PQKVDZQBHXXCNL-KDURUIRLSA-N 443.551 4.944 0 40 IJAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1 100169258 IOYKJNDKCHGIMR-YNJKOYDBSA-N 437.923 4.681 0 40 IJAB COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]32C)cc1 102696260 FGXUFWKNTABFFK-SLSDLSHTSA-N 448.906 4.790 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)C(SC)=N[C@H]1c1ccc(O)c(OCC)c1 108899237 CJWCDNUSWWTBSV-NRFANRHFSA-N 426.538 4.908 0 40 IJAB CC[C@H](C(=O)Nc1cccc(SC)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220715029 RAUGTJDZJQCIJQ-QGZVFWFLSA-N 426.991 4.554 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 222448804 WGTCTFKMYJNDSN-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB COCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@H](C)[C@@H]4C)ccc32)c1-c1ccc(F)cc1 223062108 RQWJYQLSLQFHSJ-CKJXQJPGSA-N 434.515 4.994 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223656559 RCUADZQKBMYIBH-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c(C)c1 224013670 ZWOUPLUZURWYBZ-UHFFFAOYSA-N 438.549 4.928 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 224350313 PGAZSFFZYRYTIV-NRFANRHFSA-N 430.976 4.786 0 40 IJAB CSc1cccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 224424366 OBGOPCIUJYFCEW-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224845530 PURIWIWPBBTIDO-GOSISDBHSA-N 445.003 4.960 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 224970797 ISHBLGLCKGMTNB-QHCPKHFHSA-N 444.616 4.681 0 40 IJAB S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(C2Cc3ccccc3C2)CC1 225210704 WOSSHNBNGIMFDA-UHFFFAOYSA-N 428.605 4.912 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(C)c1 225352264 JIAFTLXQHDEZDC-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225484020 FRZXNNIQDWJZIO-GCJKJVERSA-N 430.589 4.781 0 40 IJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 225637729 VOKCBJDYBBDCNT-VWLOTQADSA-N 443.547 4.687 0 40 IJAB CCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1C 231428577 WZCXZZNJSCINJQ-UHFFFAOYSA-N 443.396 4.602 0 40 IJAB COc1ccc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)cc1 257281053 ONKSWMLCEYMOMX-IBGZPJMESA-N 445.519 4.543 0 40 IJAB NC(=O)COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Br 408556535 KOHVHJRKOZXIFM-UHFFFAOYSA-N 427.298 4.718 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1NC(=O)c1ccc(Cl)cc1 408561890 WOOIUQHCDKIODS-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408647127 BBQCZTRVORIQMK-NEUULRRLSA-N 433.548 4.838 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cc(C)cc(C)c2)cc1 409028707 QQMPMHIHLVDDMI-UHFFFAOYSA-N 440.609 4.814 0 40 IJAB CN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)N(C)C1=S 409029488 AIQRLXYCKQRFOY-SXGWCWSVSA-N 425.312 4.741 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2C)cc1 409170015 SJZXPZZZEXUJMA-UHFFFAOYSA-N 440.569 4.565 0 40 IJAB CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 899028 IAIZMZFQWYPZKS-UHFFFAOYSA-N 445.976 4.611 0 40 IJAB COc1ccc(C2=NCC(=O)N(CC(=O)c3ccccc3)c3sc4c(c32)CCCC4)cc1 930373 GRYMGAWCAOGMFA-UHFFFAOYSA-N 444.556 4.702 0 40 IJAB CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cc(OC)ccc1OC 951948 GOQIFEZTFQWSKH-UHFFFAOYSA-N 431.286 4.935 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1 1223759 KAVYOSXENYTKRY-UHFFFAOYSA-N 444.560 4.992 0 40 IJAB CCc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1365745 KEVHQPNOBYTYJQ-FQEVSTJZSA-N 433.474 4.730 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)c1 2400046 FBQHPDLQVNDMRJ-XMMPIXPASA-N 448.563 4.859 0 40 IJAB Cc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1Cc1ccccc1 2619351 SYNJTLLPXPZIBY-UHFFFAOYSA-N 428.561 4.633 0 40 IJAB CC[C@@H](C(=O)OCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)c1ccccc1 2631720 DXPOHZWEYDMVRU-HSZRJFAPSA-N 446.503 4.623 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)Nc1ccccc1 2645596 TYWSOSPHJSABBL-UHFFFAOYSA-N 434.590 4.904 0 40 IJAB Cc1ccn(Cc2nnc(SCc3c(Cl)cccc3Cl)n2C[C@@H]2CCCO2)n1 2780307 LOUZGGNDFLIBSK-AWEZNQCLSA-N 438.384 4.609 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N(CC(C)C)CC(C)C)nnc1-c1ccncc1 3580200 KQFSKMZWRJWWCH-UHFFFAOYSA-N 437.613 4.870 0 40 IJAB CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CCCC2 3786304 KCTFTBCZZUBAKN-UHFFFAOYSA-N 426.524 4.640 0 40 IJAB in-man COc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c1 8719605 NEHZQGVURXPCKA-UHFFFAOYSA-N 436.562 4.659 0 40 IJAB CN(C)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1 8842395 VKKJXQJJQMLQQC-UHFFFAOYSA-N 426.520 4.829 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccccc1CC)S2 9239411 ZRVKCPVHHVGXMI-UXHICEINSA-N 441.988 4.844 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(-c3cccs3)n2N)c2ccccc2)c1 9644526 AWZXSNPJSXIBNL-LJQANCHMSA-N 435.578 4.809 0 40 IJAB Cc1c(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)noc1-c1ccc(F)cc1 9712266 WTCJNWDMGLCWPJ-UHFFFAOYSA-N 441.462 4.785 0 40 IJAB Clc1ccc(-c2nnc(SCc3cn4ccccc4n3)n2C[C@H]2CCCO2)cc1 9834218 FJZIKNAFRDEKTK-GOSISDBHSA-N 425.945 4.718 0 40 IJAB COc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)cc1OC 9847338 LNVMZQSTGCGQNV-UHFFFAOYSA-N 438.480 4.968 0 40 IJAB Cc1occc1-c1nnc(SCc2cc(=O)n3c(C)csc3n2)n1-c1ccccc1 9983492 NKDJHQYNTAUKEG-UHFFFAOYSA-N 435.534 4.506 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4c(F)cccc4F)cc3C[C@H]2C)cc1 10326809 WMHSVTHSHDKMJE-OAHLLOKOSA-N 442.487 4.665 0 40 IJAB Cc1ccc(C)c(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10334456 SIDOAUPBTJQEQP-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 10433967 KXOMQSQASJOGAI-JOCHJYFZSA-N 433.577 4.974 0 40 IJAB O=S(=O)(c1ccc(F)cc1F)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl 12361569 BFPYXGTUKAAMSR-LJQANCHMSA-N 443.302 4.867 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)C1CCN(C(=O)c2ccncc2)CC1 12770238 XIYUIGRJXYATCU-UHFFFAOYSA-N 446.576 4.575 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccnn1Cc1cc(Br)cs1 12808942 RSOYBGBTSQOQHX-UHFFFAOYSA-N 426.723 4.670 0 40 IJAB COc1ccccc1NC(=O)Cc1nc(CSc2ccc(NC(C)=O)cc2)cs1 12983924 ICCOTKFUSMATHU-UHFFFAOYSA-N 427.551 4.584 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)cc2)cc1 13026607 OAJCPFFHJVBUEL-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB N#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)Nc1ccccc1C(=O)O 13058601 PDPOEBMOANRCEV-FOWTUZBSSA-N 445.862 4.836 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCC[C@@H]1c1cccs1 13072940 ACHCLOAEIFKPLR-HXUWFJFHSA-N 444.553 4.974 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(C)c1 13512440 AEFHSNRXFMDOEH-UHFFFAOYSA-N 434.521 4.884 0 40 IJAB COc1cccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C)nnc2-c2cccnc2)c1 13513251 CSUZPHOYFZKTCQ-KRWDZBQOSA-N 445.548 4.766 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 13674751 VQGDVTPQTMNEHH-QGZVFWFLSA-N 440.952 4.513 0 40 IJAB COc1ccc(CCc2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)cc1OC 13724015 NASGUSRNMRXMHA-UHFFFAOYSA-N 435.336 4.962 0 40 IJAB CCN(CCO)c1nc(SC)nc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 13758582 AYSOCSAEVCMLPH-UHFFFAOYSA-N 436.606 4.936 0 40 IJAB COc1ccc(C)c2sc(N3CCN(C(=O)Cc4ccc5ccccc5c4)CC3)nc12 13973137 ZBHPYYROBCWLHS-UHFFFAOYSA-N 431.561 4.658 0 40 IJAB COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 14414188 RVKRZQCRSWETPL-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB CCOc1ccc(-c2nc(CN3CCN(c4ccccc4OC)CC3)cs2)cc1OC 16680291 XWYZUZXGTMLQOC-UHFFFAOYSA-N 439.581 4.548 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CCC2CCCC2)C1 19591071 QDXLDQXXQXUQTA-MHZLTWQESA-N 433.596 4.616 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CCCC2)CC1 19700084 JUGHSXFWRDTGCB-UHFFFAOYSA-N 436.571 4.922 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)N(C)C)CCN(Cc3ccccn3)CC2)c1 19700377 LIKAONSHSAYWIQ-UHFFFAOYSA-N 427.592 4.970 0 40 IJAB O=C(NCCc1ccc(C(F)(F)F)cc1)[C@]1(Cc2cc(-c3ccccc3)no2)CCCO1 19740011 QIPXKBYZIOYCJF-HSZRJFAPSA-N 444.453 4.811 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C[C@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21 20103580 ANCPGPCJYJERCD-NRFANRHFSA-N 445.910 4.510 0 40 IJAB O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccc2)CC1 20458563 KUFKYIDKUKQRHB-ZTICUNQTSA-N 446.635 4.716 0 40 IJAB O=C(CCn1cnc2sccc2c1=O)N[C@H](c1ccccc1)c1cc2ccccc2o1 21492906 LKIAXASDLQLKKU-JOCHJYFZSA-N 429.501 4.500 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCc2coc(-c3ccccc3)n2)cc1 24200884 SGPCJYOMNDSQGJ-UHFFFAOYSA-N 437.455 4.706 0 40 IJAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1ccc(F)cc1Br 32747984 RXFYKQRBFXGHFB-GOSISDBHSA-N 425.729 4.809 0 40 IJAB COc1ccc(-c2csc(NC(=O)CCc3nc(-c4ccsc4)no3)n2)c(OC)c1 32768251 CTUWKVYCYXICMY-UHFFFAOYSA-N 442.522 4.510 0 40 IJAB C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 32816601 WUKLLOSYGGVHEK-IBGZPJMESA-N 428.532 4.672 0 40 IJAB C[C@H](NC(=O)C(C)(C)C)C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 32902050 OUIPJXWUMGURFX-MAUKXSAKSA-N 425.960 4.620 0 40 IJAB CCOc1cc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)cc(OCC)c1OCC 36408656 JXMSIDPGTLUYCH-UNMCSNQZSA-N 438.568 4.639 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(CC(=O)Nc1cccc(OC)c1)c1ccccc1 48229806 FAUGQDCBDHYKQZ-UHFFFAOYSA-N 445.563 4.904 0 40 IJAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cccc(C(C)C)c4)c3)n2)c1 67289629 GAWFMRVVSHMHGO-UHFFFAOYSA-N 428.492 4.636 0 40 IJAB COc1ccc(-c2c(C)nn3c4c(cnc23)[C@H]2CC[C@@H](C4)N2Cc2ccccc2)cc1OC 72337356 MXBCXFYGXYXIQK-RBBKRZOGSA-N 440.547 4.984 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN(Cc4c(OC)cccc4OC)C3)n2)s1 72376068 QHMOAZLDGSWZRA-INIZCTEOSA-N 439.585 4.636 0 40 IJAB Brc1cnc2nc(CNc3nc(-c4ccccc4)nc4ccccc34)[nH]c2c1 78876063 VNUFAMZLXAPFGV-UHFFFAOYSA-N 431.297 4.943 0 40 IJAB COc1cccc2[nH]cc([C@H](CC(=O)NCc3ccccc3)c3ccc4c(c3)OCO4)c12 85875653 VMTWTAVPSVIPBG-LJQANCHMSA-N 428.488 4.744 0 40 IJAB biogenic O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc2ccccc2c1 102722059 NPFRISRZXQKFFD-ISJGIBHGSA-N 436.467 4.597 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 165910729 IGMYTLHGPZKWTC-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220689433 OHVUYPDMMJCCPZ-RDTXWAMCSA-N 443.396 4.724 0 40 IJAB Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1 222919883 ACXBAYCZJMVXOI-OAQYLSRUSA-N 432.539 4.800 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223753084 OAWYXSKUNGQDDZ-SFHVURJKSA-N 428.573 4.535 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224038977 FEIANTRWCUHKDD-SFHVURJKSA-N 430.976 4.668 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccccc1Br 224541949 UNUVUECZOGKLMI-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 224642551 KXBSPLNFLWFUMX-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 224669161 ZWRBOGIPYYGQOY-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224849109 RJGICAGONQVTMY-MRXNPFEDSA-N 436.980 4.905 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC)cc1 225543455 NUYNUKZALYSVKY-HHHXNRCGSA-N 442.603 4.876 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)cc(C)c1 225571696 SEGGOMXAMNLGLO-AREMUKBSSA-N 428.576 4.540 0 40 IJAB CCCOc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1 225844367 QPGGYKVZFKIDRJ-CLCOLTQESA-N 446.547 4.897 0 40 IJAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)cc1 225910452 QXVLOGQCSFBVIB-KRWDZBQOSA-N 449.378 4.950 0 40 IJAB FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NC2CCCCC2)n1 226009376 MHPRMYVISRQBEY-UHFFFAOYSA-N 435.519 4.677 0 40 IJAB Cc1cccc(Nc2cccc([C@H]3CN(C(=O)c4[nH]c5ccc(F)cc5c4C)CCO3)n2)n1 257226135 FJGNDQRKDLACCS-OAQYLSRUSA-N 445.498 4.671 0 40 IJAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)C2(c3ccccc3)CCCC2)c1 257232206 GJVGQEDSRLQIKF-QHCPKHFHSA-N 442.563 4.910 0 40 IJAB Cc1cccc(C2(C(=O)N3CCC[C@H](Cc4cccc5[nH]ncc45)CC3)CCOCC2)c1 257236192 HBDMGLSPNNKCRK-NRFANRHFSA-N 431.580 4.791 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cn4c(C)cccc4n3)o2)c1 257293495 QPSMJLKEDDIRMR-JOCHJYFZSA-N 430.508 4.598 0 40 IJAB Cc1cc(N2CC3(CCCCC3)OC2=O)nc(C2CCN(C(=O)OC(C)(C)C)CC2)n1 257298255 RKXBKFGNKHKSQY-UHFFFAOYSA-N 430.549 4.559 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1 257299509 RQJXAKACVXABNO-KRWDZBQOSA-N 429.973 4.941 0 40 IJAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 260796116 VEEKWIMFOKIRQU-QGZVFWFLSA-N 436.533 4.996 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)c(C)c1 408543824 RDWURJGATXDDHJ-UHFFFAOYSA-N 447.358 4.596 0 40 IJAB Oc1nc(CSc2nnc(COc3ccccc3F)o2)nc2sc3c(c12)CCCC3 408582711 PIIFNIXNFSACNX-UHFFFAOYSA-N 444.513 4.669 0 40 IJAB O=C(O)Cc1c(-c2ccc(O)cc2)oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c12 524730132 WUVNDMDLYDJKSM-UHFFFAOYSA-N 428.396 4.912 0 40 IJAB biogenic O=C(O)C[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2ccccc2C1 685939370 MFZJLZMMDFLTTR-MHZLTWQESA-N 427.500 4.928 0 40 IJAB CC[C@@H](Cc1ccc(F)cc1)NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1 1660258195 GZICWWLGIWMRKX-HWELCPFYSA-N 432.967 4.896 0 40 IJAB CS(=O)(=O)c1cc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)ccc1F 1677622433 GLPADPLFYBGLGX-UHFFFAOYSA-N 426.513 4.794 0 40 IJAB Cn1cc(-c2noc(Cc3ccccc3)n2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 1775966960 WUYZVDOEQVZCBK-UHFFFAOYSA-N 432.499 4.699 0 40 IJAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3N2)cc1 867059 DKBUYBOADVLOME-HZPDHXFCSA-N 449.864 4.830 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCc3ccccc3)cc2c1 875405 GKJCHTIFRRITOT-UHFFFAOYSA-N 445.588 4.857 0 40 IJAB Cc1sc(NC(=O)c2cnccn2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 1238246 ZKPXSTVHAUDSQK-UHFFFAOYSA-N 447.564 4.630 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c(C)n1C[C@H]1CCCO1 2626841 VZZHIVBYNGMNNV-QGZVFWFLSA-N 428.583 4.854 0 40 IJAB CCN1C(=O)C(=C2C=C(C)N(c3cccc(C(F)(F)F)c3)C(C)=C2)C(=O)N(CC)C1=S 3263548 VBOWIAXHBQZWNF-UHFFFAOYSA-N 449.498 4.625 0 40 IJAB CCc1ccc(Nc2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)s2)cc1 3280117 QFTJUXGCXIHTNS-UHFFFAOYSA-N 430.555 4.592 0 40 IJAB Cc1cccc(-n2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)c1C 3290107 GMJOXFHBFLELRN-UHFFFAOYSA-N 446.507 4.745 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc2c(c1)CCC2 3365142 RHPQXKACBFKHMZ-UHFFFAOYSA-N 445.519 4.744 0 40 IJAB aggregator C[C@@H](NC(=O)C(=Cc1ccc2c(c1)OCO2)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 3452805 RKJUXNZPYIWGLJ-RTBURBONSA-N 442.515 4.554 0 40 IJAB COc1cccc([C@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@@H]2C)OCO4)c1OC 5956655 ZTDFKWAUUJWEMX-JQRIVJTKSA-N 434.492 4.536 0 40 IJAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 8831613 HCROIPJBDRNMQV-OIOXUXFSSA-N 441.622 4.622 0 40 IJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1 8832565 PPMGAJPETPFBCY-QGZVFWFLSA-N 443.975 4.540 0 40 IJAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Cl)cc1Cl 8883782 YUHQZIQDISTYLA-UHFFFAOYSA-N 439.298 4.672 0 40 IJAB CCN1C(=O)[C@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21 8921907 MFWBLZPNMCPGPW-QFIPXVFZSA-N 430.342 4.510 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)c1c[nH]c(C(=O)N2CCCC2)c1 8935522 VSZZSBLUHMCYNS-UHFFFAOYSA-N 442.544 4.836 0 40 IJAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NCCC1=CCCCC1 9119696 XAJFIBVVKWIMMN-UHFFFAOYSA-N 431.608 4.812 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 9175753 NYSISGHLYBZQBM-DNVCBOLYSA-N 441.984 4.826 0 40 IJAB Cc1c(CC(=O)NC[C@H](O)c2ccccc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 9348345 SBPANKZPBJJZBM-QFIPXVFZSA-N 447.531 4.846 0 40 IJAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccco2)cc1 9368636 FRNKPAOIASUPOF-LJQANCHMSA-N 445.338 4.891 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c(C(=O)O)c1OC 9439069 GDDGMYWOJBGGIB-CYFREDJKSA-N 448.450 4.783 0 40 IJAB Cc1cc(C(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c(C)n1C1CC1 9493872 HOAHTSMNIJHIEE-UHFFFAOYSA-N 444.560 4.928 0 40 IJAB CCCCOc1ccc(C(=O)NCCc2csc3nc(-c4cccc(C)c4)nn23)cc1 9568887 ZIWBRKZXULBJMF-UHFFFAOYSA-N 434.565 4.918 0 40 IJAB Cc1ccc2cc([C@@H]3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 9640443 RPTXOSFNKBTVEG-SFHVURJKSA-N 425.872 4.722 0 40 IJAB COc1cccc(-c2nc(S)c3c(n2)Oc2c(cc(Br)cc2OC)C3)c1 9969970 HEXJMLFQOINOOJ-UHFFFAOYSA-N 431.311 4.909 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1NC(=O)c1cccc(Cl)c1 10060032 RMHAWRCGKOIECZ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)c2ccccc2OCc2ccc(F)cc2)C1 11002058 KXZBLGHTSNLILQ-HXUWFJFHSA-N 432.495 4.896 0 40 IJAB O=c1[nH]c(/C(Cl)=C/c2ccc(-n3ccnc3)c(F)c2)nc2sc3c(c12)CCCC3 12506493 CJBYICBEBGDMJP-ZROIWOOFSA-N 426.904 4.925 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)o2)c1 12569099 VBZTYZUYCAMMJU-UHFFFAOYSA-N 437.521 4.992 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN(Cc1ccc(F)cc1)C1CCCCC1 12768144 METRUYLKXVSUEA-UHFFFAOYSA-N 439.575 4.674 0 40 IJAB COc1ccc(C(NC(=O)CN(C)[C@@H](C)c2ccc(F)cc2)c2ccc(OC)cc2)cc1 12820396 WMOSCTYRZPMMGM-SFHVURJKSA-N 436.527 4.742 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccc(C)cc1)C(=O)c1csnn1 12872259 PREQZSMHORQBFQ-IBGZPJMESA-N 442.610 4.597 0 40 IJAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O 13116262 RDQKUOCKNPSTEA-VWLOTQADSA-N 447.922 4.803 0 40 IJAB Cc1cc(C)nc(SC2=C(Nc3cccc(C)c3C)C(=O)N(Cc3ccccc3)C2=O)n1 13149341 YLRIBVNYIYXOMS-UHFFFAOYSA-N 444.560 4.695 0 40 IJAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN1C(=O)Cc1c(F)cccc1Cl 13565256 KBMFNQRCRLSODX-LJQANCHMSA-N 444.963 4.806 0 40 IJAB Cc1cc2oc(=O)c(CC(=O)Nc3ccccc3C(N)=O)c(C)c2c2occ(C(C)(C)C)c12 13576273 VJQUYLZDZFXEME-UHFFFAOYSA-N 446.503 4.734 0 40 IJAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)Cc3ccc(Cl)cc3)c3ccccc32)CC1 17245867 YDTNPKICYURNTJ-UHFFFAOYSA-N 444.984 4.527 0 40 IJAB COC(=O)c1ccccc1N/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21 18169154 LOTYZCKTCZFQGS-NBVRZTHBSA-N 432.863 4.767 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1 19082294 YFGIYBBEGZATNI-FHLIZLRMSA-N 435.494 4.632 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC[C@H]([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 19083498 VYSXRRGDFPSZTF-WMZHIEFXSA-N 449.574 4.625 0 40 IJAB O=C(CCCN1CCCC1)N1CCC[C@H](c2nc(Nc3ccccc3)n3ccsc23)C1 19373363 OOLCNTPNHQJAFB-IBGZPJMESA-N 437.613 4.721 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC2CCCC2)C1 19528516 KWMBPKIJLFHPRU-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB Cc1noc(C)c1C(=O)N1CC[C@@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 19579798 GBAXYGPORMSTHI-MHZLTWQESA-N 445.563 4.558 0 40 IJAB COc1ccccc1NC(=O)[C@@H]1CCN(C)[C@H]1[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 19590203 ACETWTLARMWFKV-ZYKOEDHHSA-N 442.003 4.520 0 40 IJAB COCCn1c(C)c(CN2CCC[C@H](c3ccc(-c4cnn(C)c4)cn3)C2)c2ccccc21 19689229 AJMZXNGTTUBYQN-QFIPXVFZSA-N 443.595 4.771 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccncc2)cc1 19823265 HLAGUUGWPWTJBT-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2cccc(Br)c2)ccc1-c1ccc(CO)o1 20151820 LWOMRQAAABBCSW-UHFFFAOYSA-N 445.338 4.637 0 40 IJAB O=C1S/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1CN1CCN(c2ccccc2)CC1 20311048 UDRDGBCQEQPHOR-XDHOZWIPSA-N 448.375 4.809 0 40 IJAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N[C@H](C)c4ccccc4)ccc32)cc1 20765942 CWMLAXSINLXIRZ-LJQANCHMSA-N 434.561 4.628 0 40 IJAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1 23972787 YVSBKUMKUYDLFJ-GOSISDBHSA-N 429.549 4.816 0 40 IJAB CC(=O)N[C@H](CC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccccc1 24637953 LDWQDDAMALRTAH-JOCHJYFZSA-N 435.911 4.798 0 40 IJAB O=S(=O)(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(Cl)c(Cl)c1 31722904 RLKJFMOYSJTXON-UHFFFAOYSA-N 434.366 4.511 0 40 IJAB O=C(Nc1ccc(Cl)cc1)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1 35314583 PNMHPEHGUZPUHS-UHFFFAOYSA-N 429.904 4.574 0 40 IJAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 38756983 UFXYMMWLCKYIQE-CQSZACIVSA-N 448.903 4.686 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(=O)n(-c4cccc(C)c4)c(N4CCCC4)nc3c2)cc1 48990432 ZRPYSVWXEVMYHD-UHFFFAOYSA-N 438.531 4.855 0 40 IJAB O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccc(OCC(F)(F)F)cc1 59799940 OCHWZLLFAUUIEA-UHFFFAOYSA-N 446.400 4.949 0 40 IJAB Cn1c(=O)n(C)c2cc(NC(=O)c3cccc(Oc4cccc(C(F)(F)F)c4)c3)ccc21 64407810 SANNUXDDLPSWLS-UHFFFAOYSA-N 441.409 4.940 0 40 IJAB CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1 72320912 JGPMXCNSTBELOL-UFYCRDLUSA-N 439.600 4.967 0 40 IJAB biogenic,in-vitro COc1cc2c(cc1OC)[C@H](C)N([C@@H]1CCCN(CC3=Cc4ccccc4OC3)C1)CC2 72342493 NBVUPDJCXYKTGR-WMZHIEFXSA-N 434.580 4.563 0 40 IJAB O=C(CCc1ccccc1)N1CCC[C@@H]1c1ccnc(Nc2cc(C(F)(F)F)ccn2)n1 72377690 CINJMHWCOOFPJR-LJQANCHMSA-N 441.457 4.930 0 40 IJAB CNC(=O)[C@]1(Cc2cccc(-c3cccc(C)c3)c2)CCCN(C(=O)CC[C@H]2CCCO2)C1 72391509 KYOTVJAQWHNMPF-NAKRPHOHSA-N 448.607 4.519 0 40 IJAB O=C(Cc1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1)NCc1cccs1 77200759 VLPOMMXPOZMJDY-UHFFFAOYSA-N 434.439 4.758 0 40 IJAB COc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3cc(C)no3)CC2)ccn1 100743850 NVBFLWNVKDVXRV-HDICACEKSA-N 449.555 4.671 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1C(=O)N1CCCCCC1 113939640 BQOMVSSAIAUROZ-UHFFFAOYSA-N 430.570 4.636 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 222719034 SDKCGXCUHHGWKP-HNNXBMFYSA-N 437.367 4.659 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c1 223443416 JKGUCRMSQCDEEP-NRFANRHFSA-N 430.614 4.652 0 40 IJAB COC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccc(OC)cc2)c1 223795379 GBQBYARTUXMKHV-UHFFFAOYSA-N 447.896 4.728 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2Cl)c(C)c1 223964743 VZITZHDIFKIKDN-UHFFFAOYSA-N 432.973 4.988 0 40 IJAB CCN(Cc1ccc(C(=O)NC2CCCCCCC2)cc1)S(=O)(=O)c1ccccc1 224450864 XPESBRBPUPHDNC-UHFFFAOYSA-N 428.598 4.740 0 40 IJAB CN(Cc1ccccc1F)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224492888 ZSGMPNUKOJBOGL-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1C 225155319 LJBKYIXCLUMMLW-BJKOFHAPSA-N 447.608 4.871 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 225155395 GUBJZQCFAHKWKA-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)s1 225605129 FJINLIAAOZMQOZ-LEWJYISDSA-N 440.569 4.592 0 40 IJAB COCC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1Cl)C[C@H]2c1ccccc1 257201252 AGWXKOKYZXWTCX-NRFANRHFSA-N 447.406 4.848 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(=O)NC(C)C)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 257260181 LBQWZXAUCXQDJO-OFVILXPXSA-N 432.608 4.994 0 40 IJAB Cc1nc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3N2)sc1C(C)(C)C 257307905 TUPXTKYIPYYZJM-CXQYRCJZSA-N 438.597 4.676 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2c(C)cccc2C)cc1OC 408626185 ZZAYZVZMEICOIH-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)cc(OC)c3OC)S2)cc1 408782150 IALBCGSPNJDSOQ-PSXSOWLISA-N 449.370 4.628 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 408782157 WITDZRGWNACAMX-RUZDIDTESA-N 448.544 4.730 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1 682110 WBVHHBYVSFDTTO-UHFFFAOYSA-N 448.342 4.704 0 40 IJAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)NCCC1=CCCCC1 682925 DPEJLGJMCYQPNE-LBPRGKRZSA-N 431.168 4.986 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)c(C)c1 1362561 YCCAAIVYOMZNMU-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCC[C@@H](C)C3)c2cc1OC 2225441 DWAKLUDXVLDNHY-MRXNPFEDSA-N 437.540 4.958 0 40 IJAB C[C@@H](NC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12)c1ccccc1 2290868 PSKPEORVNSABCU-GOSISDBHSA-N 435.531 4.900 0 40 IJAB COCCn1c(C)cc(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)c1C 2642629 KXYPGWYMEFYATK-UHFFFAOYSA-N 439.512 4.824 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sccc23)sc2c1CCCC2 2679464 FWYLTWPRXGEZPS-UHFFFAOYSA-N 433.580 4.539 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccc(OC)cc3)c3ccc(F)cc3c2=O)cc1 2687721 FJGUSGHFFRXVCX-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB Cc1c(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cnn1C 2768922 IQKTYYVSZKBYIV-UHFFFAOYSA-N 435.325 4.636 0 40 IJAB COc1ccccc1Nc1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)s1 3256378 WXGCYNLEFOTAQS-UHFFFAOYSA-N 442.353 4.723 0 40 IJAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ncc(C(F)(F)F)cc1Cl 8691198 RMWLBBTZLPWUET-UHFFFAOYSA-N 444.812 4.887 0 40 IJAB O=C1N=C(O)[C@]2(Cc3ccccc3N3CCC[C@H]32)C(=O)N1c1cc(Cl)ccc1Cl 8695484 IRCOXFXHTKIHEQ-LAUBAEHRSA-N 430.291 4.628 0 40 IJAB COc1ccc(-c2cc(NC(=O)COc3ccc(C(C)=O)cc3OC)ccc2OC)cc1 8751213 QDVLBQWGCPOIHM-UHFFFAOYSA-N 435.476 4.600 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 8959003 YIOAJNFJOKQYEV-UHFFFAOYSA-N 430.932 4.765 0 40 IJAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 9159542 LEHDGEHPOHUFBQ-GFQWBHFJSA-N 448.522 4.639 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1cccc(Cl)c1 9225682 RLURYPHERQHQDD-HSZRJFAPSA-N 438.911 4.959 0 40 IJAB CSc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9243672 YMMMPTHVNMKWSW-QHCPKHFHSA-N 437.565 4.865 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3[nH]c(C)c(C(C)=O)c3C)ccc21 9378782 CWOUTRBJUFYWMX-UHFFFAOYSA-N 431.492 4.757 0 40 IJAB CCCCCOC(=O)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 9380377 ZUFZITUUXJJKOX-UHFFFAOYSA-N 431.583 4.916 0 40 IJAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCN(C(=O)c2cccs2)CC1 9417398 TXEMLLRCJUKHCN-UHFFFAOYSA-N 436.562 4.615 0 40 IJAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc12 9427506 PNNLPQWVBYWCJR-AWEZNQCLSA-N 443.594 4.586 0 40 IJAB O=S(=O)(c1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1)N1CCCCC1 9511976 TYVPWONLIZADJO-UHFFFAOYSA-N 443.516 4.689 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCC[C@@H]2c2cccn2C)cc1 9861986 JXHRYHWWFNUIIJ-FTJBHMTQSA-N 442.563 4.549 0 40 IJAB COc1ccc([C@H](CNC(=O)c2sc(-c3ccsc3)nc2C)N2CCCC2)cc1 9951578 AYPYPEZQCBGGFX-IBGZPJMESA-N 427.595 4.756 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc2cccnc2n(Cc2ccccc2F)c1=O 10188152 MADIRHXWWUINEN-UHFFFAOYSA-N 441.384 4.855 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1cccc(Cl)c1 10220754 JYYUHOSYAONIFP-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10314372 IYZJGVAFKCDIQQ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB C[C@@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1ncc(Cl)cc1Cl 10562785 JLUANBQGBKJLGW-GFCCVEGCSA-N 435.263 4.744 0 40 IJAB CC(=O)c1ccccc1OCCSc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1 12159756 KSYMMHJSNKMNGR-KRWDZBQOSA-N 440.569 4.529 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1sc(-c3ccc(Cl)cc3)nc1C)CC2 12323499 PAIIZADOVCEYPX-UHFFFAOYSA-N 428.941 4.988 0 40 IJAB COc1ccc(-c2nnc(SCc3csc(COc4ccc(F)cc4)n3)n2C)cc1 12747762 ZTMAEEUHFSZAOC-UHFFFAOYSA-N 442.541 4.958 0 40 IJAB CC(=O)c1cccc(NC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1 13000998 SJDWOOKYUAAWQE-UHFFFAOYSA-N 431.517 4.665 0 40 IJAB COc1cc(OC)c(OC)cc1CNC(=O)CSc1cccc2cccc(Cl)c12 13113013 SUONTCACFWLXQI-UHFFFAOYSA-N 431.941 4.928 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712609 FWLAJXMBCJLRTM-INIZCTEOSA-N 434.867 4.542 0 40 IJAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 14271324 ICLVULIBCZTMOW-IZZDOVSWSA-N 449.498 4.841 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14427112 CZLHNVYRMIZVBO-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB Cc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCC2)o1 15860479 BYEJPLBYSVTWRD-QGZVFWFLSA-N 431.330 4.972 0 40 IJAB O=C(O)c1cc(Br)ccc1NC(=S)NC(=O)c1cccc(Cl)c1Cl 16383834 BKXBYLCNVSLNNM-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(SC3CCCCC3)sc2N2CCOCC2)cc1 16680172 PNCAXUCRTMMLIW-UHFFFAOYSA-N 438.640 4.546 0 40 IJAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(-c4ccc(Cl)cc4)o3)ccc21 16762078 LEFOKHWDNLYCHU-GFCCVEGCSA-N 427.913 4.663 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)sc2c1 17122168 PKBRYPVALZKAEQ-IYBDPMFKSA-N 443.594 4.524 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 17178215 AVKKZWWDBDUOMR-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB CCn1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(=O)c2cc(OC)ccc21 22235833 ZURYFTZYKFNSIW-UHFFFAOYSA-N 428.488 4.861 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 23685892 CZPFDJHWUYDWMG-UHFFFAOYSA-N 432.593 4.854 0 40 IJAB O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccccc1N1CCCCC1 24613251 GWFSLOAUSJCICY-UHFFFAOYSA-N 427.961 4.642 0 40 IJAB O=C(NCc1ccccc1)C1CCN(C(=O)c2ccccc2SCc2ccco2)CC1 32212544 RQKGWUXRISTAGH-UHFFFAOYSA-N 434.561 4.741 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC(CN2CCCCCC2)CC1 32927496 TWNIYXNXVRWEKK-UHFFFAOYSA-N 438.943 4.636 0 40 IJAB COc1cccc(-c2csc(-c3cc(NC(=O)c4c(F)cccc4F)n(C)n3)n2)c1 35683052 OGRLZCJFAWIMBW-UHFFFAOYSA-N 426.448 4.750 0 40 IJAB O=C(CCSc1ccccc1F)Nc1ccnn1Cc1ccc(Br)cc1 40005250 LYTSSWVXYYTRJM-UHFFFAOYSA-N 434.334 4.954 0 40 IJAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2nc3ccccc3o2)CC1 40152836 GPOOLYIKQQZZHW-AWEZNQCLSA-N 443.429 4.780 0 40 IJAB COC(=O)C[C@H]1CCCCN1Cn1nc(Cc2cccs2)n(C2CCCCC2)c1=S 58080332 MBNIARBANAJPAZ-GOSISDBHSA-N 448.658 4.947 0 40 IJAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCCN(C[C@H]2CCCO2)CC1 58229423 RHEJUUXEBNPEKU-HXUWFJFHSA-N 432.486 4.699 0 40 IJAB O=C(CCSc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1cccnc1 61240415 CAJMWRNEPOBPGQ-UHFFFAOYSA-N 425.941 4.786 0 40 IJAB Cc1cccc(Nc2nc(C(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)cs2)n1 62022566 OZUGOPRMTYBVCU-UHFFFAOYSA-N 448.379 4.859 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H]3c2nnc(-c3ccccc3)o2)cc1Cl 71889613 OYPXSTVSISVBSV-SFHVURJKSA-N 443.956 4.657 0 40 IJAB Cc1cc(CN2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc(C)c1O 72330433 FSKZJEKNOIJYHI-OFNKIYASSA-N 435.593 4.849 0 40 IJAB CC(C)Cc1cc(C(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)c2ccccc2n1 72347852 RRQIFWNNWMJRDT-UHFFFAOYSA-N 429.520 4.819 0 40 IJAB Cc1cc(Nc2ncccn2)cc([C@H]2CCCN(C(=O)c3c(C)oc4c3CCCC4)C2)n1 72374980 XURZLGLUILVSBV-SFHVURJKSA-N 431.540 4.724 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)NCC2CC2)c2ccccc2O3)cc1 96053102 QLTJJKWNKDLORF-JOCHJYFZSA-N 434.580 4.512 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1 113964041 JYKCQXSLWIMYGB-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CCN(Cc2ccc(Cl)cc2)CC1 219413911 JCNKTKFHMIOYNY-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB CC(C)Oc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220253883 BMNBZVOPMRJOFP-ZDUSSCGKSA-N 445.368 4.574 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 220532297 YSQYCQNLAHDBDP-KRWDZBQOSA-N 428.476 4.506 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)cc1O 222662615 XIROSBYMGIWNEX-QQGDVQBRSA-N 448.386 4.928 0 40 IJAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCOC)o2)cc1 223070662 MXUVITARRLDJLO-PKTZIBPZSA-N 437.565 4.749 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223330135 DOCODJKERMOXQD-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2ccc(C(C)C)cc2)cc1 223559466 WAZTZGUOGIEPPI-UHFFFAOYSA-N 440.609 4.930 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1 224033118 OVITXTSVUGMTGR-HSZRJFAPSA-N 426.626 4.686 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224366272 ZTUOHCHXGPGDCY-QFIPXVFZSA-N 430.951 4.888 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccccc1Cl 224669931 OEUSTFPWQDQZPB-UHFFFAOYSA-N 442.968 4.777 0 40 IJAB CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(OC)c(Br)c1 224880558 ZISCNRRBUZXKBU-UHFFFAOYSA-N 439.158 4.980 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 224911702 BXCOJGXYCDATMP-HSZRJFAPSA-N 442.625 4.757 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1C 225153820 QGGNOQZHLHALLP-XZOQPEGZSA-N 433.581 4.563 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)N[C@H](C)CC)cc1 225197610 YVGZDBDPZIYQDJ-MSOLQXFVSA-N 430.976 4.613 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225254411 QRGIEJMLJPDOML-FQEVSTJZSA-N 436.980 4.905 0 40 IJAB Cc1cc(N2CCOCC2)ccc1[C@H]1C[C@](C)(NC(=O)C(C)C)[C@@H]2CC[C@@H](C)C[C@H]2O1 257234791 GVCUNZAXIILDNQ-AIFQOJHVSA-N 428.617 4.629 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3ccncc23)C1)C1(c2cccc(F)c2)CCCC1 257245154 IOGIZPXUFHMVFO-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(C(F)(F)F)c4)OCC[C@@]31C2 257305441 SPZMNDVNESJULQ-AABFTTDASA-N 425.491 4.741 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)CC(C)(C)C)C2)nc(C)c1CC(=O)Nc1ccccc1F 257314968 UZIANCIADRNPFF-SFHVURJKSA-N 440.563 4.556 0 40 IJAB COc1ccc(CC(=O)N2CC[C@@H](c3cc(Nc4ccc(F)cc4)cc(C)n3)C2)cc1OC 257323041 WINDNSGFUFZCTA-LJQANCHMSA-N 449.526 4.849 0 40 IJAB CNc1ncccc1CN1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12 257328708 XGTZGKVIAZBHPT-JTAQYXEDSA-N 446.517 4.907 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N[C@@H](c3ccsc3)c3cccs3)n(C)n2)c1 390826267 GSSQJIPNMMNYHI-NRFANRHFSA-N 439.562 4.747 0 40 IJAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 408680312 QWASQJRDTDQILL-UHFFFAOYSA-N 446.638 4.573 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccccc3C)n2)c1 408699757 ZCAMPRGKOXXMCJ-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB CCOc1cc(Br)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1O 409008204 WJYUWSOHGPFJSH-BOPFTXTBSA-N 448.338 4.832 0 40 IJAB O=c1c2ccccc2cnn1Cc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1 545580297 HHBMSCZQPGFZAI-UHFFFAOYSA-N 440.303 4.532 0 40 IJAB Cc1c([C@H](C)NC(=O)N[C@H](Cc2cccnc2)C2CCCC2)cnn1-c1ccc(F)cc1 1683478497 SGCLBCIGHNRNRD-BXKMTCNYSA-N 435.547 4.877 0 40 IJAB COC(=O)c1ccccc1SC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1 1394097 LUWGBYIMLBXUNS-GMAHTHKFSA-N 433.529 4.978 0 40 IJAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 1403858 AJPRRONMHNNTPB-GFCCVEGCSA-N 425.794 4.778 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Cl)sc1Cl 1769221 WEIPQVGWLXCWIR-UHFFFAOYSA-N 434.351 4.565 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)C(C)C)nn32)cc1 2209270 JCCIPEXPRXLJRT-RTBURBONSA-N 425.920 4.681 0 40 IJAB CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 2319605 XLQUTXAXXDCQCU-DQEYMECFSA-N 440.543 4.942 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2cc(Cl)ccc2Cl)cc1 3368705 ALYZTLPHXCMXSZ-GFCCVEGCSA-N 447.409 4.799 0 40 IJAB C[C@H](Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N[C@@H]1CCCc2ccccc21 3378794 BJYPXOHCPPEOQG-OXJNMPFZSA-N 447.501 4.536 0 40 IJAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCC)c(=O)n3n2)cc1 3649128 XKXVQXLDPNHAPZ-XLNRJJMWSA-N 449.576 4.724 0 40 IJAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1ccc(N2CCCCC2)cc1 9056688 URAICDZFNNHJGM-UHFFFAOYSA-N 444.560 4.754 0 40 IJAB CC(=O)NCc1ccc(C(=O)COc2ncnc3scc(-c4ccc(C)cc4)c23)s1 9223792 CMQQJDHXTRIIFI-UHFFFAOYSA-N 437.546 4.626 0 40 IJAB CCCCCCOc1ccc(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 9424137 RMHCZXLPCWXSNU-IBGZPJMESA-N 435.611 4.537 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9446154 MAAGMSVTZDQZMS-JOCHJYFZSA-N 446.890 4.904 0 40 IJAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)NC1CCCC1 9503786 KUMUBMVIIDGYAL-CQSZACIVSA-N 445.654 4.991 0 40 IJAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O 9609285 KPAZSVATCSVKHI-HSZRJFAPSA-N 432.867 4.510 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Nc2cc(Cl)c(OC)cc2OC)nc1 9633016 GWCHIXSIMKBLKI-UHFFFAOYSA-N 447.944 4.711 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 9640783 UCGDYGPBAOXBAH-DEOSSOPVSA-N 440.547 4.758 0 40 IJAB CCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@@H]1c1cccs1 9668210 DLURJXLFKVHXJO-HXUWFJFHSA-N 439.562 4.637 0 40 IJAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC[C@@H]1c1nc2ccccc2[nH]1 9883230 CADAGOBMNTVVDM-OAHLLOKOSA-N 429.851 4.761 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc(OC)c2)cc1 10060281 SRSAVJRSYQEHDA-ZEQRLZLVSA-N 440.503 4.677 0 40 IJAB Cc1ccc(SCCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 10314281 AQXUBTDNNNZKSU-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)cc1 10536629 GNWMHADVJIBBCQ-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB CCOc1ccc2cc(S(=O)(=O)N3CCN(c4ccc(C)c(Cl)c4)CC3)ccc2c1 11613869 HTTFLUARBJKECS-UHFFFAOYSA-N 444.984 4.711 0 40 IJAB O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1ccc(OC(F)(F)F)cc1 11834954 WFMLFSNIOFJKTI-UHFFFAOYSA-N 441.456 4.927 0 40 IJAB CNC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCCCC2 12064304 OCYJSUUBZBHLQK-UHFFFAOYSA-N 432.545 4.860 0 40 IJAB COc1cccc2c1O[C@@]1(C(=O)Nc3ccccc31)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 12193337 YBCHQPJTKSIVRH-RDPSFJRHSA-N 431.879 4.697 0 40 IJAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1cccc(F)c1 12414522 DVQAHLOYUZRYEJ-UHFFFAOYSA-N 425.822 4.634 0 40 IJAB COC(=O)c1ccc(/C=C2/SC(=O)N(CNc3ccc(Cl)c(Cl)c3)C2=O)cc1 12417772 BVIZHEHUSFTJLL-LZYBPNLTSA-N 437.304 4.886 0 40 IJAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12546174 XEILDONCPIMFTI-NVXWUHKLSA-N 447.988 4.726 0 40 IJAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 12597844 BVSDFCPZSHNUDV-CQSZACIVSA-N 430.961 4.603 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@H]12 12868722 YHGXHXTZNBXLKF-CWPSHKRCSA-N 430.629 4.877 0 40 IJAB biogenic COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13025752 RDAPSDKFIUNVKL-HSZRJFAPSA-N 436.483 4.874 0 40 IJAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1)C(=O)Nc1ccc2c(c1)OCO2 13127659 MQDOLISMGQJILF-NEPJUHHUSA-N 443.550 4.771 0 40 IJAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 13845011 UMBHYKSFEGRWFT-UWJYYQICSA-N 442.629 4.543 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc1OC 15373115 ULYZBBVULVGMAC-UHFFFAOYSA-N 438.911 4.582 0 40 IJAB O=C(c1cc(Cl)sc1Cl)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 15391710 JJHYROORIOINGF-UHFFFAOYSA-N 434.320 4.905 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCc3cc(=O)c4cc(Cl)ccc4[nH]3)n2C)c1 15865343 LXYJGWVOBBDUTI-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB CCCOc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1OCC 16262201 JRDSGXNEKADCSJ-OAQYLSRUSA-N 427.932 4.780 0 40 IJAB O=C(Nc1nc(-c2ccccn2)cs1)C1CCN(C(=O)c2cccc3ccccc23)CC1 16699236 XXKOXFPNIAOWFK-UHFFFAOYSA-N 442.544 4.849 0 40 IJAB C[C@H](NC(=O)Cn1c(-c2cscn2)nc2ccccc21)c1ccccc1Br 17964714 CDLFWODYUFLNGD-ZDUSSCGKSA-N 441.354 4.800 0 40 IJAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)cc4)ccc3o2)cc1OC 20412053 XZZFZGIGMWSSKR-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(OCC)c2)n2c1nc1ccccc12 20675813 PGEOOBGUDADTGV-DHIUTWEWSA-N 449.551 4.741 0 40 IJAB O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)Nc1ccccc1-c1ccccc1 22792796 RYVNJWHKIZGYCO-UHFFFAOYSA-N 425.985 4.825 0 40 IJAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2c(C)cccc2C)s1 24806892 MBYVMIIXIMAJMK-UHFFFAOYSA-N 425.529 4.514 0 40 IJAB CC(=O)Nc1cccc(-n2c(SC[C@H](O)c3ccc(Cl)cc3)nnc2C2CC2)c1 26142181 RFJTYKRLIVBUIN-IBGZPJMESA-N 428.945 4.582 0 40 IJAB CNC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc4ccccc4n3)[C@@H]2c2cccs2)cc1 32736078 NIGFCBBLRKOLQQ-QFIPXVFZSA-N 441.512 4.713 0 40 IJAB COc1cc2c(cc1OC)CN(Cc1csc(N(C(C)=O)c3ccccc3F)n1)CC2 32819357 IFRMSOLYGZMZIY-UHFFFAOYSA-N 441.528 4.542 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)c3ccc(C)cc3oc2=O)cc1OC 32895192 UJRGZGLQZRKFRX-NRFANRHFSA-N 435.520 4.723 0 40 IJAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1cc2c(s1)CCC2 34877986 QZJQJUFLAFJKIC-UHFFFAOYSA-N 448.953 4.649 0 40 IJAB CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1ccccc1C 35684001 XNVRTYLHENLZDL-XMMPIXPASA-N 447.560 4.884 0 40 IJAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)cc1)C(=O)O 37018985 KRDQCHIMJDHOHS-NYHXXUGCSA-N 432.929 4.737 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)/C=C/c4ccccc4)c3)o2)cc1 39768764 XJCOSTVMMPZONX-XNTDXEJSSA-N 440.459 4.649 0 40 IJAB CCc1ccccc1O[C@H]1C(=O)N(Cc2cccc(NC(C)=O)c2)[C@@H]1c1cccc(OC)c1 40157776 VYQXULRNMRVOOQ-CLJLJLNGSA-N 444.531 4.747 0 40 IJAB COc1ccc(OC)c(CNC(=O)c2cc(-c3sc(-c4cccc(C)c4)nc3C)n[nH]2)c1 49002330 SXPNBKSQEUVZBR-UHFFFAOYSA-N 448.548 4.764 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1 57488750 AUZIGNSQDSVDIT-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2cc(NCc3ccccc3Cl)ncn2)cc1 57505645 WDTGPTXWICWCMI-UHFFFAOYSA-N 426.929 4.676 0 40 IJAB O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCCN(c2nccs2)CC1 58066285 KBKUWWHYCWAYDH-UHFFFAOYSA-N 448.523 4.957 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2cccc(C)c2C)o1 59176103 AAFCOOUWJBDNMO-UHFFFAOYSA-N 433.917 4.658 0 40 IJAB COc1cccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)c1 66087936 LTFQCSSESXVPRL-INIZCTEOSA-N 430.382 4.677 0 40 IJAB COc1cccc2cc(-c3csc(Cc4nc(-c5ccc(F)cc5)no4)n3)c(=O)oc12 67246097 TWZFPWRFPQHCTL-UHFFFAOYSA-N 435.436 4.705 0 40 IJAB CCOc1ccccc1/N=c1\oc2ccc(Cl)cc2cc1C(=O)NC[C@@H]1CCCO1 67292835 WUYYDUIYELLZMF-LTHSRMNQSA-N 426.900 4.626 0 40 IJAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1ccc(C(F)(F)F)cc1 71327927 WVIYVKQGAPODQW-UHFFFAOYSA-N 443.469 4.882 0 40 IJAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3c(C)cccc3Cl)C2=O)cc1 71768981 VQOHIGWMSAHJPC-UHFFFAOYSA-N 439.943 4.587 0 40 IJAB Cc1nc(C[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc(Nc2ncc(C)s2)n1 72382937 JXBQXJLYYHGHND-MRXNPFEDSA-N 425.533 4.528 0 40 IJAB COc1cccc(NC(=O)CCc2nc(CSc3nc4cc(Cl)ccc4o3)no2)c1 95481922 HDMVDHSSSSOTBC-UHFFFAOYSA-N 444.900 4.736 0 40 IJAB CCN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)c1oc(C(C)(C)C)cc1C)c1ccccc1O2 105698784 NTZRGWVGOPITLC-BCHFMIIMSA-N 438.568 4.910 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1 113963707 IULRVQLTGNHLLA-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@H]3C2=O)cc1 169683536 QEDNTYPEHCZCCK-ZGFBMJKBSA-N 437.495 4.716 0 40 IJAB C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220432249 XGTYNXFXZSZFJX-VIFPVBQESA-N 439.723 4.579 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 222587567 ZSEWOGVBNLDIKK-QFIPXVFZSA-N 430.976 4.831 0 40 IJAB Cc1cccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222738222 SBNZLGXOQBIJDF-FQEVSTJZSA-N 426.626 4.950 0 40 IJAB Cc1ccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222773976 IDZAADQEOXYKNL-FQEVSTJZSA-N 426.626 4.950 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 222825324 RPVSRJBRONNNGA-QGZVFWFLSA-N 433.017 4.905 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 222895816 WVQWCKPUTNGMBC-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)o2)cc1 222946625 KZVKNQNFNCKXKX-YADHBBJMSA-N 435.549 4.757 0 40 IJAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 223554534 NNDBXWXOKHEJKZ-RUZDIDTESA-N 430.548 4.738 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223863701 LQGKZCUTWIHJKK-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 224068929 SZJADSROKOCUFK-FQEVSTJZSA-N 430.614 4.907 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(F)cccc3F)cc2C)cc1 224210509 ZASGYEOJVBJWKX-UHFFFAOYSA-N 430.476 4.659 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1N(C)S(=O)(=O)c1ccccc1 224293608 GYAOXKPQBZPSCY-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CCN(c1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1)S(=O)(=O)c1ccccc1 224357525 QJQQSLDENLUQRP-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccc(OC)cc1 224604230 CPELWBVKHGCYGH-UHFFFAOYSA-N 434.492 4.884 0 40 IJAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)Oc3ccc(Br)cc3)ccc21 225168092 IUCFQPDYZTXWRK-LBPRGKRZSA-N 435.343 4.812 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C 225555898 OEPZWDKQLXUEGU-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1 225587328 ZYRPIPXKHBOTRO-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1F 225636595 MYABDIQHSUTCOX-UHFFFAOYSA-N 426.513 4.678 0 40 IJAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21 225690635 UEQCNVFMFRYYMA-UHFFFAOYSA-N 436.864 4.556 0 40 IJAB CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@@H]1c3cc(C(=O)O)ccc3OC(C)(C)[C@H]1C2 257284234 PBUZPRIUUQBWLU-PKOBYXMFSA-N 431.529 4.651 0 40 IJAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(C)c(F)c2)C[C@@H]1Oc1ccccc1 257334167 YEURVTAAZVOEEB-ZCYQVOJMSA-N 428.548 4.537 0 40 IJAB CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1cccc3ncccc13)C[C@H]2c1ccccc1 257344570 ZXVUKNDPXDFILB-RBJSKKJNSA-N 441.575 4.882 0 40 IJAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(I)cc1 408546101 QQTQWMJYQLQKLM-UHFFFAOYSA-N 431.726 4.608 0 40 IJAB CCn1c(-c2ccccc2)c(C)s/c1=N\C(=O)c1ccccc1I 408561775 LCQWTUJSCKSPDI-VZCXRCSSSA-N 448.329 4.891 0 40 IJAB Cc1ccc(CN2C(=O)S/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1 409051827 NFJXPMBHZAAQEX-IDUWFGFVSA-N 432.295 4.723 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409239070 BPOTVIJHBMOHAL-UHFFFAOYSA-N 448.894 4.617 0 40 IJAB COc1cccc(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)c1 409367858 IIRQZRFVMUTJRC-UHFFFAOYSA-N 445.544 4.651 0 40 IJAB Cc1cc(C(=O)NCc2ccc(Oc3ccccc3F)c(F)c2)ccc1N1CCNC1=O 607928888 GEIRWDMCTWQBFB-UHFFFAOYSA-N 437.446 4.525 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)cc(Br)c1OCC 623327 YHBJOXOXUMLWLK-GZTJUZNOSA-N 446.297 4.600 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2cccnc2)cc1 796439 GUANDVPTRBEDJZ-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1ccc(OCc2nnc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)s2)cc1 897750 OMMVKYANTFIGIY-UHFFFAOYSA-N 439.928 4.825 0 40 IJAB Cc1ccccc1C(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370844 FVQKDPQAPAXDNZ-UHFFFAOYSA-N 449.967 4.678 0 40 IJAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)OC(C)C)ccc3c2=O)cc1 2407568 VZUHYTXBKAJCKX-UHFFFAOYSA-N 436.382 4.818 0 40 IJAB biogenic CCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4 2409355 JGDCVAIAIMWBAC-NSHDSACASA-N 430.986 4.985 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1C 2430748 ODHSGJLHYUBNNS-UHFFFAOYSA-N 448.504 4.520 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1)c1cccs1 2661635 KHECYPRUMRQPOV-FQEVSTJZSA-N 448.569 4.956 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)c1ccc[nH]1 3286795 FKGIIZSAYRJMHK-UHFFFAOYSA-N 435.574 4.688 0 40 IJAB O=C(CSc1nncn1-c1ccccc1)NCCC(c1ccccc1)c1ccccc1 3342361 ZCZJFIRKMGEZKX-UHFFFAOYSA-N 428.561 4.698 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C 3397740 CLFAWZHILWEONB-UHFFFAOYSA-N 428.533 4.870 0 40 IJAB Cc1cccc(OCc2nnc(SCc3nc4cc(C(F)(F)F)ccc4c(=O)[nH]3)o2)c1 8673096 HHQUFEDNFBTNMJ-UHFFFAOYSA-N 448.426 4.505 0 40 IJAB CCOc1cc(Br)c(Cn2cnc3sc(C)c(C)c3c2=O)cc1OCC 8752696 OWQSDKJBTFULDU-UHFFFAOYSA-N 437.359 4.683 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cc(C)ccc3C)cs2)cc1 8852949 ZPNFMRFSJFGHOQ-UHFFFAOYSA-N 425.579 4.980 0 40 IJAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C1=NN(c2ccccc2)C(=O)CC1 9042933 XUGOVRCDWGXLIZ-QFIPXVFZSA-N 436.515 4.599 0 40 IJAB O=C(NCc1cccs1)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9101700 GDTXISBJOJFCJZ-UHFFFAOYSA-N 439.487 4.780 0 40 IJAB Cc1ccc(SCC(=O)Nc2cc(Br)ccc2N2CCN(C)CC2)c(C)c1 9220740 HWFVAJLNCAHOQO-UHFFFAOYSA-N 448.430 4.549 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C(C)C)c(C)c1 9289859 WBRYUZWHJSXNFL-UHFFFAOYSA-N 431.587 4.551 0 40 IJAB O=C1O[C@@H](C(=O)Nc2ccccc2C(O)(c2ccccc2)c2ccccc2)Cc2ccccc21 9493039 YRYVJBDWLYVRBM-AREMUKBSSA-N 449.506 4.691 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1nc2ccc(F)cc2s1 9533241 JPCOUYOVDCEHBP-UHFFFAOYSA-N 445.570 4.745 0 40 IJAB COc1ccc(C(NC(=O)CN2CCC[C@@H]2c2cccs2)c2ccc(OC)cc2)cc1 9713060 MPVATQRJFDVSDM-JOCHJYFZSA-N 436.577 4.808 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)C(C)C)n1-n1cccc1 9738454 TVSXODZSSHWVIV-UHFFFAOYSA-N 447.564 4.600 0 40 IJAB Cc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1Cl 9762068 HLOGGPOSHXOEPQ-UHFFFAOYSA-N 431.327 4.811 0 40 IJAB CCc1ccc(S(=O)(=O)c2cn(Cc3cccc(C)c3)c3ccc(OC)cc3c2=O)cc1 9859042 GSYYTKMVVIBUCG-UHFFFAOYSA-N 447.556 4.762 0 40 IJAB COc1cccc(-n2cnnc2S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c1 9950499 AGIHNFUSPIVMKW-CQSZACIVSA-N 437.550 4.519 0 40 IJAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1 10035052 LBILFCBGGWYLSQ-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB CCOc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21 10214455 NJSUBFFKCQWMJU-NRFANRHFSA-N 449.551 4.558 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)N1CCC(c2ncncc2-c2ccncc2)CC1 12117237 ORMZWHRHHFXBMN-UHFFFAOYSA-N 427.430 4.969 0 40 IJAB CSc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 12748153 KDACZGMUVFWLBH-UHFFFAOYSA-N 432.611 4.545 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)o1)NCc1ccc(-c2ccc(Cl)cc2)o1 13062670 JJUURVORLFUZAG-UHFFFAOYSA-N 439.924 4.982 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(Cc2cccc3ccccc23)CC1 13115816 SAAWYOFODUPJDI-UHFFFAOYSA-N 438.575 4.659 0 40 IJAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3)ccc12 13148810 UHACPXBERJVISY-UHFFFAOYSA-N 446.430 4.859 0 40 IJAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O 13163959 MDZDXWOSQADHEJ-KRWDZBQOSA-N 439.167 4.656 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)c1C 13870580 NUDUYPKMIMUDSZ-OAHLLOKOSA-N 430.961 4.956 0 40 IJAB COc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccccc1Cl 16163129 KJEPXXNMZGZDQZ-UHFFFAOYSA-N 441.797 4.731 0 40 IJAB Cc1cc(=O)n2c(n1)NC(Nc1cccc(C(F)(F)F)c1)=N[C@H]2c1ccc(Cl)cc1 17098651 WPXFVNPREMEALE-QGZVFWFLSA-N 433.821 4.664 0 40 IJAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 17305736 MNMHRRHTYKXWMA-CYBMUJFWSA-N 437.853 4.571 0 40 IJAB COc1ccccc1-c1nnc(S[C@@H](C(=O)N(C)C)c2ccccc2)n1-c1ccccc1 17709217 HKHBMXYOTGPRMW-JOCHJYFZSA-N 444.560 4.865 0 40 IJAB C[C@H](C(=O)N1CCC[C@@H]1c1nc(O)c2c(n1)CN(CC1CCCCC1)CC2)c1ccccc1 19459244 CZQAOFSERGHJRE-YADARESESA-N 448.611 4.588 0 40 IJAB COc1cccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)c1 19694422 JSWMILLCHRTIBY-QFIPXVFZSA-N 434.515 4.725 0 40 IJAB c1ccc(-n2nnnc2SCCCNCc2ccc(OCc3cccs3)cc2)cc1 22108376 CCVUPLHMMNUAAX-UHFFFAOYSA-N 437.594 4.575 0 40 IJAB O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(-n2ccnc2)nc1 23055191 OTBBZSWJRJHNTB-UHFFFAOYSA-N 429.427 4.586 0 40 IJAB Cc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)c1ccc(Br)cc1)S2 27525569 REJXAPRIVDGNCY-NVXWUHKLSA-N 449.761 4.644 0 40 IJAB Cc1cccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@@H]2CCS(=O)(=O)C2)c1 27664032 VINFTMZETCBTOR-HXUWFJFHSA-N 443.952 4.738 0 40 IJAB Cc1cccc(Nc2nnc(SCc3ccc(Br)cc3)n(C)c2=O)c1C 28538194 SIIPGLXWNBIYPD-UHFFFAOYSA-N 431.359 4.591 0 40 IJAB C[C@]1(NC(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)CCS(=O)(=O)C1 32674418 IVFSYHNEZFLICK-IBGZPJMESA-N 444.405 4.593 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2cnn(Cc3ccccc3Cl)c2)cc1OC 32895203 YRCMPBPYBZEPOA-HXUWFJFHSA-N 425.916 4.579 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3csc(Nc4ccc(OC(F)F)cc4)n3)CC2)c1 36704680 ISNCPUUCHLRJSI-UHFFFAOYSA-N 444.507 4.759 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(C)c1 38753969 JLAHAANIJCAJMA-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB CC1(C)[C@H](Cc2cc(COC(=O)C3CCCCC3)on2)C[C@@H]1NC(=O)C1CCCCC1 67889722 NRDYNKLWECICTM-KNQAVFIVSA-N 430.589 4.952 0 40 IJAB biogenic,in-vitro CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)N1Cc2ccccc2-c2ccccc2C1 69950919 LGQINFNKHNLSMQ-HXUWFJFHSA-N 441.575 4.717 0 40 IJAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1c1ccccc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 71326292 ACJXSOMDIHGAJG-LGVFNWMJSA-N 433.895 4.974 0 40 IJAB Cc1ccc(S(=O)(=O)C2(C(=O)Oc3ccc(C4SCCS4)cc3)CCC2)cc1 84157395 ZVMVHZQTEDDVQT-UHFFFAOYSA-N 434.604 4.776 0 40 IJAB Cc1cc(=O)c(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)nn1-c1ccccc1F 89568468 ZVHQSDDRCAPCGY-UHFFFAOYSA-N 440.906 4.576 0 40 IJAB Cc1noc([C@@H]2CCCN(C(=O)c3ccccc3Oc3cccc(Br)c3)C2)n1 95369420 CCXLREYSWTXOMM-OAHLLOKOSA-N 442.313 4.953 0 40 IJAB COc1cccc(-c2cccc3c([C@@H]4CN(C(=O)Nc5cccc(C)c5)CCO4)ncn23)c1 96155876 UCESZGIFLFWFNX-DEOSSOPVSA-N 442.519 4.924 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)CCCN2CCCC2)CC1 100657932 NGZVMERTMYCBPY-KDURUIRLSA-N 441.641 4.527 0 40 IJAB Brc1ccc(C2=C[C@@H](c3cccc(Br)c3)n3ncnc3N2)cc1 100869059 ZOUSQWWRNUCDRR-INIZCTEOSA-N 432.119 4.859 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccc(C)cc1C 102343764 JCLQKYFSLLCXOZ-SAKMYQHLSA-N 439.533 4.588 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1)[C@H]1OC(=O)c2ccccc21 102953433 JPPDCOCQPIBKKH-REWPJTCUSA-N 447.874 4.567 0 40 IJAB CC(C)C[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccccc1 216346023 QDUBFTFGCRDCDG-LJQANCHMSA-N 443.396 4.663 0 40 IJAB CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222806540 IAQRJLUZBWWOCU-OALUTQOASA-N 427.913 4.686 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 223044700 JAJPHOXZAQNKBQ-NHCUHLMSSA-N 444.963 4.674 0 40 IJAB Cc1ccccc1CSCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C 223095665 ZPGPZQSYYKKKQY-FQEVSTJZSA-N 426.626 4.603 0 40 IJAB CCOc1ccccc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccccc1 223489487 UQRLJOOVGHWORM-UHFFFAOYSA-N 446.613 4.612 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 223593121 BXMRWADMVAVLKB-DEOSSOPVSA-N 440.584 4.578 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1)c1ccccc1 224160833 ROYHTJLSGWSRAI-NRFANRHFSA-N 426.513 4.532 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)[nH]1 224485601 XYBUXRYNHSMGMM-OALUTQOASA-N 427.371 4.966 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c(C)c1 224575638 NUSWDWNBMPQFRC-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1NC(C)=O 225312710 QOHOAQHRXDWMRI-DHIUTWEWSA-N 449.580 4.608 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1 225428065 UZEHKDVRPZFVPJ-OAHLLOKOSA-N 434.939 4.586 0 40 IJAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 225462149 TXKFIKCSIRAKGX-AREMUKBSSA-N 446.566 4.925 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225594462 CTVDPLQEWUJNJI-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(=O)NC(C)C)CCN(C(=O)[C@@H]4C[C@@H]4C)CC3)cc2)c1 257210886 BWNVORSMKWOWJO-SQJMNOBHSA-N 432.608 4.994 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCO[C@@H](c4cc(Cc5ccccc5C)cc(C)n4)C3)c2c1 257231526 GHDGDTLMJZGRBK-RUZDIDTESA-N 440.547 4.688 0 40 IJAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 257270234 MTGUSBBOEUWORZ-NRFANRHFSA-N 439.519 4.534 0 40 IJAB O=C(COc1ccccc1Cl)N1CCC[C@@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 257283133 OWWFKKKGOUEFNS-OPAMFIHVSA-N 436.335 4.601 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1cccc2ccccc12)Nc1cccc(C(F)(F)F)c1 408662549 JRWOJWUKLFBTLS-UHFFFAOYSA-N 444.409 4.759 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(C(=O)c2ccc(F)cc2)CC1 408969733 SPMPVAJRCTYICF-UHFFFAOYSA-N 428.813 4.989 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 409215018 ZDBDEMAUJGRZQG-GEYIUBJWSA-N 443.496 4.783 0 40 IJAB Clc1ccc(CN2CCC(NC3CCN(Cc4ccncc4)CC3)CC2)cc1Cl 532228304 GJUVABMFHFTQOZ-UHFFFAOYSA-N 433.427 4.607 0 40 IJAB COC1CCC(Cc2cccc(-c3ccccc3C)c2)(C(=O)NC2CCN(C)CC2)CC1 585263125 MXEOFCLAFCGYOD-UHFFFAOYSA-N 434.624 4.990 0 40 IJAB COc1ccc(CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)cc1 643563597 DYXKMHQWLCGBAQ-UHFFFAOYSA-N 436.596 4.541 0 40 IJAB COc1ccccc1N1CC[C@@H](CNC(=O)c2cc3ccc(Br)cc3s2)C1 1292611564 BGUWXJRVUNOPPO-AWEZNQCLSA-N 445.382 4.929 0 40 IJAB Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)/c(=N/C(=O)c3ccccc3)s2)cc1 653407 QKYHFXAOSBGDDO-BZZOAKBMSA-N 433.920 4.868 0 40 IJAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1 991558 AKFJQPSKBOWCFB-XMMPIXPASA-N 443.503 4.541 0 40 IJAB CCOc1ccc(-c2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)cc1OCC 1080155 IFGDFTWAJNCHHO-UHFFFAOYSA-N 425.535 4.969 0 40 IJAB CC(C)c1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1 2693309 DZEVFQHAKRHTFE-UHFFFAOYSA-N 443.532 4.977 0 40 IJAB COc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 8606632 DPXOUDJQNZBQJH-XMMPIXPASA-N 429.476 4.746 0 40 IJAB aggregator Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3O)oc2c1 9064864 VNHFFEPAWIBNEO-UHFFFAOYSA-N 447.516 4.709 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NC1CCCCCC1 9176576 FWOWGYIGEXZQMR-UHFFFAOYSA-N 441.984 4.970 0 40 IJAB CSc1ccc2cc(CN3C(=O)N[C@](C)(c4cc(F)ccc4F)C3=O)c(Cl)nc2c1 9253802 OJZVURLQXAXMQW-OAQYLSRUSA-N 447.894 4.856 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(Cl)cc1)S2 9294990 WNVKRQDMYHCVTB-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cc(Cl)c(OCC)c(OC)c1 9510647 PVZMOMJZHRVLLL-BQYQJAHWSA-N 443.927 4.833 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)cc2NC1=O 9619695 KLUNZUBTCKTLBH-HNNXBMFYSA-N 444.516 4.632 0 40 IJAB O=C(Nc1ccc(F)cc1)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 9661654 OAHRGGZRICSTPK-UHFFFAOYSA-N 438.462 4.579 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1 9958352 OGNNHFBOJHOXCW-HOYKHHGWSA-N 448.519 4.610 0 40 IJAB O=C(COc1c(Cl)cccc1Cl)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9960152 SDMNLTDQUATULN-UHFFFAOYSA-N 431.201 4.610 0 40 IJAB COc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCC3)c2cc1OC 9969428 XYXLQADOGOFICS-UHFFFAOYSA-N 446.956 4.729 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 10112398 DLTZTEFTOKNOHC-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(COc2ccccc2)o1 10562795 JNWIIKONOJAEIR-CQSZACIVSA-N 429.856 4.705 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11123351 ZVIUMQSSMIKWNZ-UHFFFAOYSA-N 447.771 4.686 0 40 IJAB CN(C)c1ccc(CC(=O)N2CCC[C@@H](c3nc4ccccn4c3NC(C)(C)C)C2)cc1 12088130 PSIXLHYYFGUKDW-HXUWFJFHSA-N 433.600 4.559 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)CC[C@H]3CCCO3)cc2)on1 12159185 OJRZMUGJTBFNOA-HXUWFJFHSA-N 434.540 4.806 0 40 IJAB COc1ccc(-c2n[nH]cc2[C@@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 12520810 QRRMBVRXWPKADO-XMMPIXPASA-N 426.476 4.865 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1 12579586 XXNBSYYTILMRIP-VJVXGRLZSA-N 425.513 4.746 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 12681601 AZEGCNLDHXRARC-UHFFFAOYSA-N 437.543 4.789 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(F)c4)n12)CCCC3 13499899 HHTAOKPRRGMYIE-UHFFFAOYSA-N 441.557 4.650 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)c1 14155468 WCSZEYKHCHXFRB-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 15436243 FWRZHSMPCDEOJZ-UHFFFAOYSA-N 443.528 4.729 0 40 IJAB COc1ccc(NC(=O)Cn2c(-c3nnc(CC(C)C)o3)cc3ccccc32)c(OC)c1 15881569 OFCJKGWVTBKGSY-UHFFFAOYSA-N 434.496 4.546 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1 16362300 KUYWLBWPPIJKHP-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB O=C(NCCSCc1ccc(Br)s1)c1cccnc1SC(F)F 18161405 WNWFESOIQSSFKZ-UHFFFAOYSA-N 439.372 4.884 0 40 IJAB Cc1ccccc1C(=O)N1CCC[C@@H](c2nc(-c3ccccn3)ncc2-c2ccncc2)C1 19236768 KMCZMIWIFGODET-OAQYLSRUSA-N 435.531 4.929 0 40 IJAB Cc1ccsc1CN(C)C(=O)C1(C[C@H]2CC(c3ccc(F)cc3)=NO2)CCOCC1 19238564 LMUISZXTQLTUTE-LJQANCHMSA-N 430.545 4.534 0 40 IJAB O=C(Nc1cccc2ncccc12)c1cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)no1 19346421 VYJWNBMWZANPTO-GOSISDBHSA-N 432.524 4.761 0 40 IJAB COc1ccc(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2Cl)cc1 19461700 CKVJVXGJBGCARY-JOCHJYFZSA-N 437.971 4.966 0 40 IJAB CCn1cc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 19524760 KEPPBOCTQJOAGO-LOSJGSFVSA-N 434.580 4.662 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@H]2c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)s1 19560080 ZGWMWRRBXLBADC-HNNXBMFYSA-N 437.491 4.922 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc(C2CCN(C(=O)c3cn4cccnc4n3)CC2)n1 19691859 CEIBXWWEAFRIML-UHFFFAOYSA-N 445.954 4.697 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCCC[C@@H]1c1ncc(C(=O)N(C)C)c(C)n1 19765591 QWAHHEZCDVHYIM-XMMPIXPASA-N 444.579 4.890 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(F)c3)cc2)cc1 20062824 QXQNEQVAUJOAFU-UHFFFAOYSA-N 430.526 4.625 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429147 DNIDCTLQAFZZCJ-QHCPKHFHSA-N 440.540 4.597 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)c(Cl)c1 24834347 WKZUAOXTTCLETN-UHFFFAOYSA-N 433.694 4.652 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1 27917051 ZOUAKQWOBHLPJR-UHFFFAOYSA-N 432.293 4.873 0 40 IJAB CCOc1ccc2[nH]c(SCC(=O)N(COC)c3c(CC)cccc3CC)nc2c1 31903423 FRHPNKXDBQWOQG-UHFFFAOYSA-N 427.570 4.816 0 40 IJAB COc1ccccc1OCC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1F 40154989 KELUACAJTXBTPY-QFIPXVFZSA-N 444.300 4.881 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 57428469 RHFDSEQIHNKJLD-UHFFFAOYSA-N 429.611 4.805 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCCCC2)n3C(C)C)cc1OC 65322275 JVKGSSOAXAGERU-UHFFFAOYSA-N 436.556 4.873 0 40 IJAB O=C(Cc1ccccn1)N1CCC[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72358865 NRMHYVBVUYRZPM-KRWDZBQOSA-N 426.442 4.506 0 40 IJAB Cc1cc(C)n2ncc(C(=O)N3CCC(c4onc5c4C[C@@H](C(C)(C)C)CC5)CC3)c2n1 72392402 PUHVZWLWEFWLSM-SFHVURJKSA-N 435.572 4.505 0 40 IJAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3C[C@@H](OC=O)[C@@]21C 118927595 JFAHDZYELPHHBK-LCLNWPTNSA-N 448.600 4.839 0 40 IJAB C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220432325 XGTYNXFXZSZFJX-SECBINFHSA-N 439.723 4.579 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1C(C)C 222933324 LGUNGJOGCZZKNS-UHFFFAOYSA-N 428.019 4.992 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 223297514 WZVIZZBSFALWFK-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCc2ccccc2)cc1 223422097 ZGJONOVMWVYQNS-UHFFFAOYSA-N 438.549 4.973 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223919707 VYHCVZWXDDHQQQ-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224097162 JMJQTKWSALTLKM-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC2CCCC2)cc1 224631796 APSSBMWZZBFOGV-RUZDIDTESA-N 436.596 4.537 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)c(Cl)c1 224674129 MQDTZJVIGNPKNA-CQSZACIVSA-N 425.331 4.617 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224983256 QKDYKPHYDOOVCL-AREMUKBSSA-N 446.566 4.841 0 40 IJAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(Cc4ccc(F)cc4)C3)ccc21 225174897 PDFIOHBMUFMTLK-QGZVFWFLSA-N 427.545 4.634 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)cc2)n1 225294884 GTIVSLMNYSDNNU-UHFFFAOYSA-N 435.915 4.524 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccc5cnccc45)C3)CCCC2)cc1 257206808 BEYLLHQDAYFVRC-OAQYLSRUSA-N 444.575 4.773 0 40 IJAB O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408874203 AEQUMCLYGLTRBI-QFIPXVFZSA-N 440.952 4.799 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cccc(Cl)c2)cc1 409025149 MPSMZXYMIMTEPR-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CC(=O)N1CCCCC[C@@H]1C1CCN(C(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)CC1 597042087 ZPEHSTWJDIZJQU-WXTAPIANSA-N 435.612 4.936 0 40 IJAB Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)c2ccc([S@](C)=O)cc2)C3)cc1 609448521 IEGQUBVSFSPTCJ-YTTGMZPUSA-N 447.560 4.575 0 40 IJAB CCC(CC)NC(=O)CN1CCCCCCOc2ccccc2Nc2ncccc2C1=O 643585137 QRUHBDIXGQKCQS-UHFFFAOYSA-N 438.572 4.525 0 40 IJAB Cc1cc(-c2cc(C(=O)NCc3ccccc3CN(C)C)c3cnn(C(C)C)c3n2)c(C)o1 648062817 ARIDXNXXTIDIQP-UHFFFAOYSA-N 445.567 4.881 0 40 IJAB C[C@@H]1CCCCN1CCOc1ccccc1C(=O)Nc1ccc(Nc2ncccn2)cc1 1156367921 XDMXFJXNOBOXGM-LJQANCHMSA-N 431.540 4.726 0 40 IJAB COc1ccc(-c2nc(-c3cn(C)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547208871 RPMAXBWSMSIDJF-UHFFFAOYSA-N 427.460 4.878 0 40 IJAB biogenic COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(C)cc2)cc1 925390 KMBNRTBTIZHUAM-UHFFFAOYSA-N 437.613 4.774 0 40 IJAB CCOC(=O)c1cccc(Nc2c(C(=O)OCC)cnc3ccc(C(=O)OCC)cc23)c1 952878 AEOXTDSVASMVGH-UHFFFAOYSA-N 436.464 4.509 0 40 IJAB O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 2052038 DXGWQWYXSUCUDO-CPNJWEJPSA-N 448.818 4.812 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccccc2)cc1 2442518 ILNKPIGEEHVPCY-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2704176 KRCYBZDGDXVODJ-DEOSSOPVSA-N 441.483 4.869 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc2c1CCCCC2 2809416 CGSQZXGBIVSAFG-UHFFFAOYSA-N 447.538 4.568 0 40 IJAB CCCCC(=O)NC(=S)Nc1cc2nn(-c3ccc(N(CC)CC)cc3)nc2cc1C 4122939 RFMZJGFLMJBLPK-UHFFFAOYSA-N 438.601 4.578 0 40 IJAB CCCCOc1ccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1Br 8723200 FYPSJNFZFUAZGK-UHFFFAOYSA-N 425.348 4.658 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc4cccnc34)c2)cc1F 8746761 FRMQKDJBPQWVTP-UHFFFAOYSA-N 435.480 4.735 0 40 IJAB COc1ccc(-c2ccnc(-c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1 8762380 KFOGJVWEPHMGLE-UHFFFAOYSA-N 432.501 4.895 0 40 IJAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 8923064 WQQVKFPICOCJQL-AREMUKBSSA-N 449.934 4.789 0 40 IJAB COc1cc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c(OC)cc1Cl 9142366 TXGVRVLQMRSPFC-UHFFFAOYSA-N 449.743 4.799 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cccc4ccccc34)s2)c1 9364405 KICFTORQAQJQOH-UHFFFAOYSA-N 434.546 4.983 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 9423591 MYTMYGPPCGDTEE-ACCUITESSA-N 449.938 4.920 0 40 IJAB CCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1ccco1 9593156 BIRFGEWDKYXAOL-UHFFFAOYSA-N 432.303 4.663 0 40 IJAB Cc1ccc(NC(=O)COC(=O)c2ccccc2OCc2c(C)noc2C)cc1Cl 9619035 LGWHPUAEKANGEX-UHFFFAOYSA-N 428.872 4.628 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CSc4nnc5n4CCCCC5)[nH]c(=O)c23)cc1 9672021 ICDKUEQDTWBFAR-UHFFFAOYSA-N 437.594 4.879 0 40 IJAB Cc1csc(SCc2ccccc2C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)n1 9781422 SMZYIEMGLIBDRS-INIZCTEOSA-N 426.563 4.952 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cc(C)ccc2C)cc1 10449512 QNSLIURJPHMMIT-UHFFFAOYSA-N 448.588 4.787 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br 10684113 FZGIPCLGRVMXSG-LBPRGKRZSA-N 439.737 4.648 0 40 IJAB Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccc(NS(C)(=O)=O)c4)=NN23)cc1 12080445 XKTRNUUAOVLLAT-VWNXMTODSA-N 433.533 4.609 0 40 IJAB Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1 12523963 RWEUGTMZKDGBTE-MRXNPFEDSA-N 430.788 4.716 0 40 IJAB CC(C)CCC[C@@H](C)NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12609722 PHVGFHQSOKLTKU-OAHLLOKOSA-N 440.009 4.766 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1ccccc1SCc1nnnn1-c1ccccc1 12781982 VWWPILVSIFPDPU-UHFFFAOYSA-N 449.967 4.581 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(C(=O)c1csnn1)c1ccc(F)cc1 12867857 KDHJXNZPSBWWKC-QGZVFWFLSA-N 446.573 4.740 0 40 IJAB CCN(CC(=O)Nc1ccccc1OC)C(=O)CCCOc1ccc(C(C)(C)C)cc1 13071323 DOYWRRDOQVWGLA-UHFFFAOYSA-N 426.557 4.639 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)Nc2ccccc2C)c1 13115204 ITRIYOUYMMBSAP-UHFFFAOYSA-N 443.613 4.514 0 40 IJAB COC(=O)c1cc(-c2ccccc2F)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645346 UQWBFKZOUUXJMW-UHFFFAOYSA-N 430.361 4.766 0 40 IJAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)n1nnc(-c2ccccc2Br)n1 14124089 JDGMVFAEIBJFCD-OAHLLOKOSA-N 448.324 4.969 0 40 IJAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 16729045 RFBULCSXPROYGC-XATQLNLPSA-N 432.973 4.945 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2F)nc2c(-c3ccccc3)csc2c1=O 16845008 KQHBJQFSXMKXQH-UHFFFAOYSA-N 425.510 4.532 0 40 IJAB Cc1cc2c(cc1CN1CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C1)OCO2 19125566 IZPLPUKKDKKGOC-MHECFPHRSA-N 449.576 4.564 0 40 IJAB O=C(NCc1ccncc1)c1cc([C@@H]2CCCN(Cc3cccc4ccccc34)C2)no1 19376380 MBGIHNCDTOXYTE-JOCHJYFZSA-N 426.520 4.532 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)CCCn4ccnc4)C3)noc2n1 19452002 ASLLTQCRCLYOAO-HNNXBMFYSA-N 449.477 4.748 0 40 IJAB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 19645091 NNGYGBWIDHQRIL-UAGQMJEPSA-N 446.613 4.765 0 40 IJAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)Nc4cccc(Cl)c4)c3)nc2c1 21100157 ACFPQOITKHJZCW-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc2ccccc2c1 22083504 BLQFMPRFHLVVMN-YCRPNKLZSA-N 446.532 4.600 0 40 IJAB COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12 24362732 YJARNOUAQRZDBC-UHFFFAOYSA-N 447.516 4.605 0 40 IJAB O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CC(=O)N1CCCC[C@H]1c1cccnc1 33583244 RSCSPOSEVWCMBR-LPGQDOADSA-N 441.940 4.525 0 40 IJAB O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N(Cc1ccco1)C1CC1 37170351 ZRHXHMUFBHZFJX-UHFFFAOYSA-N 425.131 4.702 0 40 IJAB Cc1nc(N2CCCCC2)ncc1-c1cc(=O)[nH]c(Nc2cc(Cl)cc(Cl)c2)n1 39383641 ZZAGVZUWDCNQKG-UHFFFAOYSA-N 431.327 4.576 0 40 IJAB CC[C@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1 46058762 QIDLHARTSXOIBI-ZDUSSCGKSA-N 436.986 4.908 0 40 IJAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCCC1)Nc1ccc(Oc2ccccc2Cl)cc1 58171943 RMOMMLZWLWHHAY-UTKZUKDTSA-N 429.948 4.755 0 40 IJAB CCCn1c(C)c(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)c2cc(OC)ccc21 58418986 NWQNWQODMBPKNU-IRXDYDNUSA-N 436.556 4.629 0 40 IJAB CN(C)C(=O)c1sc2ncccc2c1[C@H]1CCN(Cc2cn(C)c3ccc(F)cc23)C1 72352532 NPKUJXSLQNGGCI-HNNXBMFYSA-N 436.556 4.618 0 40 IJAB CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)[C@H]2CC(=O)Nc1ccccc1C(F)(F)F 90594518 MNJIHCWHCWSYIN-QGZVFWFLSA-N 446.404 4.792 0 40 IJAB Cc1ccc(-c2nnco2)cc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 95367858 ZGZUQHIUWNVUJL-MRXNPFEDSA-N 448.426 4.505 0 40 IJAB Clc1cc(Cl)c(I)c(Cl)c1I 96171639 LJZHKFUHIGOPTA-UHFFFAOYSA-N 433.241 4.856 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1 98211436 PXMYAHLLONBDNR-UHFFFAOYSA-N 436.855 4.534 0 40 IJAB CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C4[C@H]5CCCC[C@H]45)C3)cc2N1 100146313 NNJDOJYTQQESEV-RCMKLKEOSA-N 438.538 4.969 0 40 IJAB C[C@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 100744340 AHBMUDLOQLFHKT-FASAQXTFSA-N 442.309 4.594 0 40 IJAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C)nc3ccccc3c2=O)nc1 103966280 XTVXNUHVRKGZIB-QGZVFWFLSA-N 430.533 4.517 0 40 IJAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 138598398 MXDJBYWEIIEIQR-RJGXRXQPSA-N 448.906 4.708 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1O 214329139 OSTPONYZQJTVMA-OVCLIPMQSA-N 438.274 4.539 0 40 IJAB C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222770004 GOOMBWNIGROHIP-HXUWFJFHSA-N 434.967 4.659 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223116560 MJYHGYKAVQUBHF-FGZHOGPDSA-N 446.588 4.517 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1 223318170 XNVOZNKQAQIAFU-XMMPIXPASA-N 434.967 4.659 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223813871 KXIAJIMFXHTEHO-GOSISDBHSA-N 428.960 4.503 0 40 IJAB COc1cccc(CN(C(=O)CSc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224014975 STRGSKKHPRYWGN-IBGZPJMESA-N 440.609 4.572 0 40 IJAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccccc1O 224596298 LOTLTNPDOUUKNC-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 225383237 PFXHMRWTMHCNDF-RTBURBONSA-N 428.598 4.509 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225549710 IIBQFUCRWNAKJS-LJQANCHMSA-N 430.976 4.586 0 40 IJAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCCCC3)n2)C1 226011175 MMFZMBLYYFILOO-KBPBESRZSA-N 429.556 4.987 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)[C@H]4C[C@H]5C=C[C@H]4C54CC4)C3)noc2n1 248335485 MZJFRHZTLHPHRY-XUWVNRHRSA-N 431.458 4.858 0 40 IJAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@@H](Cc2cccc3ncccc23)C1 257203468 AQESWXCQQLNMJZ-IBGZPJMESA-N 442.519 4.600 0 40 IJAB Cc1cc2occ(CC(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnccn5)o4)CC3)c2cc1C 257207729 BIZDSMKBWDYTQY-IYARVYRRSA-N 445.523 4.522 0 40 IJAB Cc1cnc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)cn1 257331670 XTTMSDBPQXOIAZ-GHTZIAJQSA-N 441.959 4.610 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O 260928817 KXXORZVIYFWXDQ-QGZVFWFLSA-N 449.016 4.561 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccccc1F 408931329 KCQYFUHDUPZNFZ-AUWJEWJLSA-N 441.267 4.513 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(C)C)c1 409001733 JXKWJLDTIHKYRD-VWLOTQADSA-N 446.547 4.615 0 40 IJAB COc1ccc(OC)c(C(=O)CCC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)c1 409203218 WVUPNTTYSZRTKR-UHFFFAOYSA-N 428.485 4.876 0 40 IJAB O=C(NCCCCc1nc(-c2cccnc2)cs1)c1cnc(OCC2CC2)c(Cl)c1 542362908 IEGFBEQJGQKRGV-UHFFFAOYSA-N 442.972 4.795 0 40 IJAB Cn1ccc2cccc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c21 575441019 LKFQANMXTOAOAB-XMMPIXPASA-N 440.499 4.713 0 40 IJAB O=C(Nc1nc([C@@H]2CCCN2Cc2nccs2)cs1)c1ccc(Br)cc1 1615130250 NMQKTPCXWXVHNY-HNNXBMFYSA-N 449.399 4.952 0 40 IJAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 786308 UUXJCEGEIVGCQC-UHFFFAOYSA-N 444.560 4.906 0 40 IJAB CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 786930 ILANYAFWPKQQPH-UHFFFAOYSA-N 445.976 4.611 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1 915725 QGNSNFSQYYKXPT-UHFFFAOYSA-N 434.521 4.640 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2C(=O)c2ccccc2)cc1 1189042 UEBMXMMHNIKHMW-UHFFFAOYSA-N 444.350 4.814 0 40 IJAB CC(C)(C)c1ccc(C(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1 1502915 YKEQLGONZIEJER-UHFFFAOYSA-N 433.508 4.783 0 40 IJAB Cc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(Br)c1 1800505 WSMOIXZYDRZYKZ-UHFFFAOYSA-N 429.314 4.553 0 40 IJAB CN(C(=O)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1)C1CCCCC1 1954058 CSLLIGVMJVGPIT-UHFFFAOYSA-N 443.975 4.655 0 40 IJAB COc1ccc2c(c1)c(C(=O)COc1cc3oc(=O)cc(C)c3cc1Cl)c(C)n2C 2119515 GTAUDGUEIMRTKE-UHFFFAOYSA-N 425.868 4.825 0 40 IJAB biogenic CC(=O)c1cccc(NC(=O)CSc2nc3sccc3c(=O)n2C2CCCCC2)c1 2660141 KQTLIVGBNKETPV-UHFFFAOYSA-N 441.578 4.897 0 40 IJAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccccc1F 2720624 MIFVXQPNBOEGAU-UHFFFAOYSA-N 444.491 4.737 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1cc2nc(C3CC3)cc(C(F)F)n2n1 2779076 AGKPAZCEZVYIJE-UHFFFAOYSA-N 425.208 4.698 0 40 IJAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCCCCC1 3286152 JBPODNIMMIAVKI-ACCUITESSA-N 429.520 4.726 0 40 IJAB CC(C)N(C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(C)C 6531613 TUSJSGPLFPEMQO-UHFFFAOYSA-N 426.561 4.870 0 40 IJAB COCCCNC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O 8791740 BFELKLVOBMHNMA-UHFFFAOYSA-N 433.504 4.827 0 40 IJAB biogenic CCSc1ccccc1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3C)C2)s1 9224812 KFDCFHQDABXNLW-OAHLLOKOSA-N 438.578 4.731 0 40 IJAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9238308 HFAQSBUBLHTZQL-RTWAWAEBSA-N 445.523 4.790 0 40 IJAB CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1 9344378 FMSTZFAFMSJVEQ-HNNXBMFYSA-N 425.938 4.920 0 40 IJAB Cc1cc(NC(=O)c2ccc(Br)cc2)c(C)cc1I 9849574 QRWWVXKPPABBTC-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB CCn1c(SCC(=O)OCc2cc3ccc(C)cc3nc2Cl)nnc1-c1ccco1 9883149 YGGYGZCQZBGVIU-UHFFFAOYSA-N 442.928 4.904 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(F)cc3Cl)cc2)c1 9953593 VVDDGXVRSUYAHC-UHFFFAOYSA-N 428.847 4.758 0 40 IJAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 10003910 YFIGZHYBUPPNMD-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB COc1ccc(-c2cc3nccc([C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3n2)cc1OC 12127633 FRKCLSSGTNPRMB-KRWDZBQOSA-N 438.528 4.528 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1c(N)c(C(=O)c2cccs2)n2ccccc12 12342145 JQDMHYAOAUOWGM-UHFFFAOYSA-N 425.897 4.728 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 12507074 XPLTXPKHPIJCEV-IBGZPJMESA-N 442.494 4.860 0 40 IJAB CCCS(=O)(=O)Nc1cccc(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1 12536034 BKFNASLJWSRVBF-FQEVSTJZSA-N 432.542 4.558 0 40 IJAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)[C@@H]1C 12565316 RWNYMRMYYVQYHZ-PNCHPQGNSA-N 449.526 4.776 0 40 IJAB Oc1nc(SCc2nc(-c3cccs3)no2)nc2c1cnn2-c1cccc(Cl)c1 12741072 ZHEWNSREJRJQSH-UHFFFAOYSA-N 442.913 4.578 0 40 IJAB COc1ccc([C@H](CNC(=O)CCCSc2nc3ccccc3s2)N(C)C)cc1 12789409 CAQFUSMQJUQPDY-IBGZPJMESA-N 429.611 4.596 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc3c(s2)CCCC3)cs1 13145509 JQVVBLDWXDOTGY-UHFFFAOYSA-N 426.563 4.930 0 40 IJAB CCCCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 14035647 ZQLFEJLCTVTJAW-UHFFFAOYSA-N 445.566 4.765 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 14083507 HBAYWMHBWYSLEQ-HSZRJFAPSA-N 431.536 4.557 0 40 IJAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1ccc2ccccc2c1 14199029 YPHOCNZZQWJRMN-UHFFFAOYSA-N 437.952 4.871 0 40 IJAB CSc1ncccc1C(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccco1 15991063 MBHCFCAFLCEJGY-UHFFFAOYSA-N 449.454 4.696 0 40 IJAB CC(C)CCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccsc2c1=O 16843559 STOICPPAECIHML-UHFFFAOYSA-N 430.530 4.986 0 40 IJAB Cc1cccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 20110391 KQOKQAOXQYMKHG-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20111567 WSZJSVRUUCIVAM-OAQYLSRUSA-N 442.512 4.731 0 40 IJAB COc1cc(C(=O)Nc2ccc3nn(-c4ccc(C(C)C)cc4)nc3c2)cc(OC)c1OC 20610521 VTQNSUVJICGSGG-UHFFFAOYSA-N 446.507 4.822 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(CC)cc2)n2c1nc1ccccc12 20675677 VXHMBSRURXCDSI-DHIUTWEWSA-N 433.552 4.904 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc(OCC)c1 20802826 RKJDBUKKAVCXMX-GOTSBHOMSA-N 449.551 4.596 0 40 IJAB Clc1cccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)c1 23153887 QMCARBMZCDOMKM-UHFFFAOYSA-N 447.970 4.875 0 40 IJAB CC(C)(C)C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 23898178 LKRPDJQBGANCIS-UHFFFAOYSA-N 440.535 4.979 0 40 IJAB O=C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCCc2cc(C(F)(F)F)ccc21 24473612 USEDMNUTZYZOKM-UHFFFAOYSA-N 437.361 4.592 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)c(C)c2)CC1 25185515 YSNFEWYKJVSNMX-UHFFFAOYSA-N 446.551 4.543 0 40 IJAB COc1cc2c(cc1NC(=S)N1C[C@@H]3C[C@H](C1)c1cccc(=O)n1C3)oc1ccccc12 26771695 QBXBSIWWDJBJHG-JKSUJKDBSA-N 445.544 4.572 0 40 IJAB CCCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116382 SQLUDDIIRSYBJD-UHFFFAOYSA-N 448.342 4.966 0 40 IJAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)OCc1cc(=O)n2c(n1)sc1ccccc12 32669988 DMFAUUXUZKSFIN-JXMROGBWSA-N 430.407 4.685 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cs1 32845093 RTOWWAPWIYGLHZ-QHCPKHFHSA-N 433.558 4.637 0 40 IJAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Cc2ccccc2)cc1OCC 32966702 RDXNXGJYBKLWMI-UHFFFAOYSA-N 446.547 4.786 0 40 IJAB Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1 34871151 BFGPWIUEHZHZRY-MQIPJXDCSA-N 435.391 4.635 0 40 IJAB O=C(O)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 35529450 NTQQMWZNOTYXHU-DNQXCXABSA-N 437.536 4.700 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 38855433 DEEQJZBFFZPVSN-HKUYNNGSSA-N 427.976 4.719 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2C)cc1 44949563 CPHIYHPQSHGGOA-XMMPIXPASA-N 434.561 4.912 0 40 IJAB Cc1ccc(NC(=O)[C@H](Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1 48302859 PSYSPBRRSWNYKT-XMMPIXPASA-N 426.520 4.585 0 40 IJAB CN(C(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1ccccc1 57486953 YHNFFSQIPOECTR-UHFFFAOYSA-N 442.397 4.767 0 40 IJAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CSc2ccccc2)cc1 58458987 HLGBRZOQUIIFAQ-UHFFFAOYSA-N 432.589 4.741 0 40 IJAB O=C(CSc1nc2ccccc2[nH]1)Nc1cc(Br)ccc1Br 59434845 QYIQQDNJLWVZFK-UHFFFAOYSA-N 441.148 4.819 0 40 IJAB CCOc1ccc(CC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OCC 72330969 GPEDLXSNCYUPLU-UHFFFAOYSA-N 426.296 4.515 0 40 IJAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1Cl 89643344 TVWRRBRPEAFQQR-DEOSSOPVSA-N 435.955 4.856 0 40 IJAB COc1cc(/C=C/C(=O)N2CCC(CSc3nc(C)cs3)CC2)cc(OC)c1OC 90608095 USNLWOKDWGMSPP-AATRIKPKSA-N 448.610 4.521 0 40 IJAB COc1ccc(-c2nnc(SCC3(CSC)CCOCC3)n2Cc2ccco2)cc1 95440607 KXBALFKDSIFKFG-UHFFFAOYSA-N 445.610 4.847 0 40 IJAB COc1ccc(Br)c(C(=O)N2CCC[C@H](c3nnc(-c4ccsc4)o3)C2)c1 96119038 PRTDHYHWBKKRDM-LBPRGKRZSA-N 448.342 4.589 0 40 IJAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)c1ccccc1 100086058 XBQAMBADRMKOSC-IAGOWNOFSA-N 436.558 4.951 0 40 IJAB COc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)NCc5ccc(OC)c(OC)c5)(C4)C2)C3)cc1 103135783 KLEJEDSGBISLEZ-LNXYEHLSSA-N 435.564 4.867 0 40 IJAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 216344545 BTTSMPLNZBBEQB-UHFFFAOYSA-N 428.124 4.924 0 40 IJAB CCc1ccc(OCC(=O)N[C@H](CC)c2ccc(OC)c(OC)c2)c(Br)c1 218868232 XHXQNUAJVOHKEZ-QGZVFWFLSA-N 436.346 4.675 0 40 IJAB O=C(C1CCN(Cc2c(Cl)cccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1 219418712 OEICLFYYWOQWSO-UHFFFAOYSA-N 446.422 4.550 0 40 IJAB CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 222797264 LUFCAENPPUAXPY-RTBURBONSA-N 427.371 4.627 0 40 IJAB COC(=O)c1cc2cc(NC(=O)c3cnc(-c4ccc(OC)cc4)nc3C)ccc2s1 223147197 DEQMMGLQNLQRGW-UHFFFAOYSA-N 433.489 4.714 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 223236178 GQBYYKGHBJSNCK-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3F)cc2)cc1 223995858 GOPKSKYIZQWNBV-UHFFFAOYSA-N 434.489 4.740 0 40 IJAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 224177596 IDTFASAOARNBNB-XZOQPEGZSA-N 440.528 4.748 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 224305481 RZINYZSJBYJZHI-IBGZPJMESA-N 430.589 4.639 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 224425887 DBFZQYCLYJHELD-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 224544511 PRXYCZYQZBBCPH-DEOSSOPVSA-N 432.564 4.798 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 224594025 RJVVGZUHSSLSTA-QHCPKHFHSA-N 426.626 4.975 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cccc(C)c1C 224640148 QOONMWHYZFPYKG-DEOSSOPVSA-N 436.596 4.591 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 225119973 XHFVGGZZLSJVEK-RTBURBONSA-N 430.976 4.668 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)[nH]c1C 225542597 TWXUARGEHCSLLU-BJKOFHAPSA-N 447.608 4.590 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 225550691 LUAYYSLBQFYLGI-INIZCTEOSA-N 436.980 4.654 0 40 IJAB Cc1cccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)c1C 225837979 CHEWKUHYZQEYMY-UHFFFAOYSA-N 447.276 4.529 0 40 IJAB FC(F)(F)c1ccc(N2CCN(C3CCN(Cc4cc5ccccc5o4)CC3)CC2)nc1 244942686 CVBSQZAZFGGVMF-UHFFFAOYSA-N 444.501 4.633 0 40 IJAB CCc1ccc(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 245231542 FNZNUMDXOGAIRV-YJEDKTMASA-N 427.932 4.583 0 40 IJAB C[C@@H]1CCC[C@H](Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)[C@@H]1C 245231878 LQYMXUQRAHDLAB-GJHVKELOSA-N 448.007 4.904 0 40 IJAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@@H](c2cccc(Cc3ccccc3)n2)C1 257276765 NUZPHHGLDKETRJ-XMMPIXPASA-N 436.559 4.937 0 40 IJAB Cc1cccn2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(Cl)c5)o4)C3)nc12 257340292 ZFJWDQXKEGRGFF-GOSISDBHSA-N 434.927 4.895 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2C)cc1 260561587 KPYICJXXAIJHCM-LJQANCHMSA-N 434.561 4.720 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408548758 UPKGVYBIKTVPDX-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCc1nnc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)o1 408636603 AXWKACOGNBRQJC-UHFFFAOYSA-N 442.566 4.555 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(F)(F)F 408700302 CXBIWEREENCJLA-UHFFFAOYSA-N 440.487 4.687 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(Cl)cc(Cl)c1 408701212 UKDQPDJVPLXJQW-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB Cn1cc(/C=C/NN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 408966827 OKLZDTJCBJPUEP-JTQUVEKGSA-N 445.522 4.546 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1C 409015981 QBHPLZAIKPWBDY-UHFFFAOYSA-N 431.945 4.946 0 40 IJAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)N(C)C1=S 409037478 NSHSURBJGPKCOI-PDGQHHTCSA-N 445.382 4.756 0 40 IJAB CC(C)OC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 409354729 AADKVIXYTSNRSC-MQSUGXTHSA-N 437.495 4.648 0 40 IJAB C[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCC[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C)C1 508912691 ASZVJVXHDHOTRK-WNXIRNOKSA-N 430.592 4.740 0 40 IJAB CC(C)c1snnc1C(=O)N1CCC[C@]2(CCCN2Cc2cc(F)ccc2F)CC1 585100348 DLRBYCHMUDSKFU-QFIPXVFZSA-N 434.556 4.601 0 40 IJAB C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 605366156 MKJIPZSQWJVHNH-GBPOLFSSSA-N 438.593 4.620 0 40 IJAB CC(C)(C)c1ccccc1Nc1ccc(C(=O)NCc2nc(-c3ccncc3)n[nH]2)cc1 1162035183 ITCHPTVVSFVOOY-UHFFFAOYSA-N 426.524 4.838 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cn1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 1623452559 SMTNVAXLXBVWHJ-UHFFFAOYSA-N 432.427 4.603 0 40 IJAB COc1ccc(-c2nnn([C@@H](C)C(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 932056 UVRXXFNOAMRTHC-HNNXBMFYSA-N 429.505 4.739 0 40 IJAB O=C(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1C(F)(F)F 1386421 RINLLWSXFGPLQF-UHFFFAOYSA-N 427.304 4.522 0 40 IJAB C[C@@H](c1nc2c3c4c(sc3ncn2n1)CCCC4)n1nc(C(F)(F)F)cc1C1CC1 2796713 QQSRPWREMMDYMX-JTQLQIEISA-N 432.475 4.920 0 40 IJAB CCOC(=O)C(C(=O)OCC)[C@@H]1C(c2ccc3ccccc3n2)=CN(C)c2ccccc21 3146344 HHGMCEFMNSUDPQ-QHCPKHFHSA-N 430.504 4.552 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3ccc(Cl)cc3)c2)cc1 3259012 DYPAMCCSEAFMGP-UHFFFAOYSA-N 429.925 4.831 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1 3403560 HHDKGWMAKXXFOZ-MRXNPFEDSA-N 446.878 4.729 0 40 IJAB COc1ccc(-n2nnnc2S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 3542848 RPFIDDHDTKUWEU-HSZRJFAPSA-N 441.516 4.869 0 40 IJAB C[C@@H](Nc1nc(N2CCN(C(=O)C3CCCC3)CC2)nc2ccccc12)c1ccccc1 4727354 JYEIISOLXADLNZ-LJQANCHMSA-N 429.568 4.642 0 40 IJAB CC[C@H](CCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 4927422 SUKFVSRXNOIQTN-YOYOBLSYSA-N 426.645 4.820 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 7496890 RBIUGVCILVPNPO-XNTDXEJSSA-N 425.532 4.609 0 40 IJAB C[C@H](COc1ccccc1)COc1ccccc1/C=c1\sc2nc3ccccc3n2c1=O 8426266 ULNKMOKKYYFWLS-BEXDPUPVSA-N 442.540 4.551 0 40 IJAB Cc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)cc1Cl 8595911 HXPVPYQVUPBRAY-UHFFFAOYSA-N 441.984 4.956 0 40 IJAB O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1F 8721654 DUAZUXJTWPPNPK-UHFFFAOYSA-N 436.331 4.839 0 40 IJAB COc1cc2c(cc1OC)[C@@H](C)N(Cc1nc3scc(-c4ccccc4)c3c(=O)[nH]1)CC2 9129193 YLOCLXXTESMYNO-OAHLLOKOSA-N 447.560 4.788 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@@H](C(=O)Nc1cccc(Cl)c1C)S2 9239583 NKPFMPWDXKTYJX-OALUTQOASA-N 427.961 4.590 0 40 IJAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCC[C@H](c2nc3ccccc3s2)C1 9255961 UMGYBCMYFPBYFU-SFHVURJKSA-N 435.549 4.891 0 40 IJAB Cc1ccc2c(c1)C1=C([C@H](c3ccccc3Cl)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9293538 WWWIHJDDUKIGCL-PKTZIBPZSA-N 427.895 4.848 0 40 IJAB COc1ccccc1-c1nc2c3c(C)c(C)n(-c4nc5ccccc5s4)c3ncn2n1 9341028 HAVKVDMLTUVTKK-UHFFFAOYSA-N 426.505 4.970 0 40 IJAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1ccc2ccccc2c1 9378593 SDUIKHYZNRKJIS-UHFFFAOYSA-N 434.492 4.961 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(-c3nc4cccnc4s3)ccc2C)cc1F 9403990 ABNGDQRKNSDZHV-UHFFFAOYSA-N 429.498 4.615 0 40 IJAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1ccc(Cl)cc1F 9491778 KJCASKATFLDKMD-UHFFFAOYSA-N 441.713 4.758 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)OCCCO2 9595291 PVWVONZWRAWZNS-UHFFFAOYSA-N 441.487 4.962 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 9713827 KWTXAUMVSYDKCW-KRWDZBQOSA-N 448.596 4.785 0 40 IJAB COc1cc(Br)cc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1c1ccc(F)c(F)c1 9752726 FHGFKTFRWNGKPN-KSSFIOAISA-N 425.229 4.506 0 40 IJAB COc1ccc(-n2nnnc2S[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1 9883119 UVTPXXOLYOLFSQ-QFIPXVFZSA-N 445.548 4.760 0 40 IJAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2 10003518 UUOTVHZLMIAJFL-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 11692845 QWTGVZIUYAGKCK-UONOGXRCSA-N 429.303 4.675 0 40 IJAB COc1ccc(NC(=O)Cc2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1OC 11865776 ZUNHESDTTJXGSL-UHFFFAOYSA-N 438.427 4.907 0 40 IJAB COc1ccc([C@@H](O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1OC 12188058 YEWWSCDWNSJJTP-FQEVSTJZSA-N 429.944 4.639 0 40 IJAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2cccc(Cl)c2)CC1 12324517 JJNHNLJSAXXPCJ-IBGZPJMESA-N 448.748 4.532 0 40 IJAB Cc1c(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 12787499 VLIMHRXEXITWDK-UHFFFAOYSA-N 447.922 4.969 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)CN(C)CC(=O)Nc3cccc(C)c3C)n2)c1 12792285 AKAOODAQKOCOEL-UHFFFAOYSA-N 436.581 4.553 0 40 IJAB Cc1ccc(Cl)cc1N(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccccc1 12871122 JUBUYOIFLGYJMN-IBGZPJMESA-N 442.972 4.803 0 40 IJAB Cc1cc(-c2cc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c3c(C)noc3n2)c(C)s1 12973666 JYAKBILPMFHARY-UHFFFAOYSA-N 426.586 4.916 0 40 IJAB COc1ccc(NC(=O)c2ccccc2SCc2c(C)noc2C)cc1NC(C)=O 13016908 LGSZPEGEQXODIC-UHFFFAOYSA-N 425.510 4.803 0 40 IJAB Nc1nc(S[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)n[nH]1 13108076 RNKKPDBJAUVRFD-ZDUSSCGKSA-N 427.839 4.531 0 40 IJAB COc1ccc(-c2nc(CC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)cs2)cc1OC 13690176 FTYLGQDUYKKKED-OAHLLOKOSA-N 435.549 4.599 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 14137450 YCYCHCDJJJOFSJ-JTQLQIEISA-N 442.850 4.723 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(=O)c3cc(C)ccc3C)CC2)cc1 14286712 NLPTVCRNWINIFW-UHFFFAOYSA-N 440.543 4.699 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1C 14405321 UMTUADKMKFIOSL-UHFFFAOYSA-N 440.569 4.662 0 40 IJAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCC(C)CC2)o1 15860523 GVAVQSQBMCHJIS-IBGZPJMESA-N 442.943 4.859 0 40 IJAB COc1cc2sc(NC(=O)c3cc(Br)ccc3OC)nc2cc1Cl 16226821 CDFAVRJOTVBQSZ-UHFFFAOYSA-N 427.707 4.982 0 40 IJAB CCOc1ccc(Nc2nc(NCCN(CC)CC)nc3c2cnn3-c2ccccc2)cc1 17287686 YOIGNZXIPZNPQW-UHFFFAOYSA-N 445.571 4.712 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@H](c2nc(Nc3cccc(F)c3)n3ccsc23)C1 19294204 XWTZTMQSXWHDHE-MAUKXSAKSA-N 428.533 4.554 0 40 IJAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)Cc4ccsc4)C[C@H]23)cc1 19557639 NFNCAUQTMYXQKN-TWJOJJKGSA-N 446.616 4.816 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2ccccc2Cl)c(C)cc1I 19642076 NHRYSBHTYDOBQE-UHFFFAOYSA-N 444.725 4.688 0 40 IJAB Cc1nnsc1C(=O)N1CCC[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19688343 ZWXZPLHQJQBDFD-KRWDZBQOSA-N 446.498 4.871 0 40 IJAB CC(C)c1ccc(CN2CC[C@H](c3c(C(=O)N4CCOCC4)sc4ncccc34)C2)cc1 19702159 DSRYVAIHGJFQFK-NRFANRHFSA-N 449.620 4.882 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cc(C3CCCCC3)no2)CCN(C(=O)CCC2CCCC2)C1 19739063 ZIIOTXMVRHTZLV-VWLOTQADSA-N 429.605 4.542 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3C)o2)cc1 19929288 NKCYVYIEFRLAJV-UHFFFAOYSA-N 433.917 4.740 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2sccc2C)n2c1nc1ccccc12 20801976 KJNQTKMMRJTBTD-RBUKOAKNSA-N 425.554 4.712 0 40 IJAB CCOc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OCC)cc3)n2)cc1 21169016 LLEJTOLKSUWVGJ-UHFFFAOYSA-N 437.525 4.715 0 40 IJAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(OC(C)C)c2)CC1 21578147 BZINWMGMCNMAII-UHFFFAOYSA-N 443.975 4.828 0 40 IJAB CC(C)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 22379880 YGVBPYINJQHJEM-UHFFFAOYSA-N 432.542 4.845 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1C(=O)N1CCCCC1 26116372 IPFDJEZFHARHQB-UHFFFAOYSA-N 432.611 4.761 0 40 IJAB Cc1csc(=O)n1CCCC(=O)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 26585356 SCECUOOHUXSFLU-HSZRJFAPSA-N 434.517 4.647 0 40 IJAB CC(=O)OC[C@H](OC(C)=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 26897051 HYKAASGBNDAOED-NSOVKSMOSA-N 445.559 4.795 0 40 IJAB CC(C)(C)c1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 27017397 XAGBBUGTDDPHKK-HSZRJFAPSA-N 441.531 4.980 0 40 IJAB O=C(NCc1cccnc1)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2 27794123 QJUBXWPVCAEWOY-UHFFFAOYSA-N 427.529 4.967 0 40 IJAB CC(C)(C)c1ccc(Cn2nccc2NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)cc1 28485860 JZUSFIUSNQZXBZ-OVCLIPMQSA-N 442.563 4.773 0 40 IJAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)Cc1cc(=O)n2cc(Cl)ccc2n1 32891630 LEVCZGFAWCZYCN-KRWDZBQOSA-N 446.938 4.793 0 40 IJAB CCN(CC)[C@@H](C)CCN1N=C(c2ccc(OC)cc2)Cn2c(cc3ccccc32)C1=O 57740505 WRWGNSZBSKWLGN-IBGZPJMESA-N 432.568 4.630 0 40 IJAB CCCc1nnc(NC(=O)c2sc(-n3cccc3)nc2-c2ccc(OC)cc2)s1 61721000 MUMDBXYGIXZJPJ-UHFFFAOYSA-N 425.539 4.666 0 40 IJAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3ccccc3C(F)(F)F)oc12 67293994 NIPFXPOBNTYJSI-AOXKDYLOSA-N 446.425 4.601 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 96103477 LQKVWJBHJGACPK-JOCHJYFZSA-N 439.964 4.547 0 40 IJAB CC(C)(C)C1CCC(NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)CC1 96299968 DBWTZKCPTPBEIH-UHFFFAOYSA-N 440.459 4.832 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccc(C)c(C)c1 220003568 FFCHMNJSYPSGKA-HSZRJFAPSA-N 428.598 4.605 0 40 IJAB CCc1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 220376171 TTXCSKLERAMOID-GFCCVEGCSA-N 448.894 4.714 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 222495787 KPFVKFRIKNYEOY-JTSKRJEESA-N 430.976 4.613 0 40 IJAB O=C(NC1CCCCCCC1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 223068674 IIPMPZUAUIMFKR-UHFFFAOYSA-N 447.000 4.934 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223405940 RYPGVXZZWAYRSC-NRFANRHFSA-N 430.589 4.781 0 40 IJAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223869335 ZOPLPVJOVZGQEB-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1 223977015 PBIVBAYJWCWNSP-SFHVURJKSA-N 445.401 4.552 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C)c(Cl)c2)cc1 224021924 JVQUSODASAFFOK-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 224393400 CMDLOGIVZPVVDH-XMMPIXPASA-N 440.559 4.688 0 40 IJAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1C 224462372 ZENOXBBGXHCOPB-YADHBBJMSA-N 441.000 4.977 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 224637565 WWSZGVKFWPATBQ-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 224666387 UILMORJSWQFESK-NRFANRHFSA-N 430.976 4.607 0 40 IJAB CN(c1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224952040 BCHXHRVUYYCLGZ-UHFFFAOYSA-N 449.576 4.754 0 40 IJAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1 225027451 MMTIRIULCPAIHH-VXKWHMMOSA-N 433.533 4.955 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSc1ccccc1 225151375 AVBOEZJXNPEOGH-SFHVURJKSA-N 428.573 4.784 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 225169070 CKQWAOKXEAUUCB-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225349652 GDKNRJZTJNDPHN-RTBURBONSA-N 428.598 4.509 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 225408384 MLOLPYGCPDAHIZ-UXHICEINSA-N 442.625 4.651 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)ccc1C 225615092 UTYHGIFTVGLARL-RUZDIDTESA-N 448.994 4.885 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)cc(C)c1 225642506 NUGFSBOFBCOHQK-VWLOTQADSA-N 448.994 4.885 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225969918 YNUWRABPGSJVAJ-HUUCEWRRSA-N 436.000 4.671 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)NC3CCCCCCC3)cc2)cc1 225985358 DLCNZSIRMHRUCG-UHFFFAOYSA-N 428.598 4.592 0 40 IJAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)c2ccccc2)c1 257201308 AHCWSSJJCQVNGR-IBGZPJMESA-N 433.504 4.871 0 40 IJAB Cc1ccc2c(CC(=O)N3CCCC[C@H]3c3n[nH]cc3C(=O)N3CCCCCC3)coc2c1 257329605 XKSAWTSWOJHXQI-QFIPXVFZSA-N 448.567 4.777 0 40 IJAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1 260919500 LUTNSABCKBNJIU-CTUHWIOQSA-N 449.576 4.892 0 40 IJAB CSc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 409029238 XGVWVOKTCONHBC-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C 409343071 DIRLWFPPUXDFGX-UHFFFAOYSA-N 440.569 4.565 0 40 IJAB C[C@H](c1ccc(-c2ccccc2)cc1)N(C)c1nnc(-c2nnc(O)c3ccccc23)n1C 514818412 SLBBEGYLTHNZKP-QGZVFWFLSA-N 436.519 4.995 0 40 IJAB O=C(NC[C@@](O)(c1ccccc1)C1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1 575611301 DUBYDGABRAANTM-RUZDIDTESA-N 427.972 4.582 0 40 IJAB COc1ccccc1-c1ccccc1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO 585261196 KQACQYCQPJAHME-NOWFIINSSA-N 449.591 4.743 0 40 IJAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2cccc(F)c2)CC1)N1CCCCC1 2037905440 GKNLFKNZNHAFQU-UHFFFAOYSA-N 438.543 4.530 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1 670751 FRRCJNFNJHGASY-VIFPVBQESA-N 425.348 4.606 0 40 IJAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccccc2F)c1C 871374 VGCMASXTAHYGJI-UHFFFAOYSA-N 440.496 4.806 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 925206 ASVLUMYCVYEOFR-UHFFFAOYSA-N 444.560 4.657 0 40 IJAB CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O 971726 MVCQBMJDVCKOEJ-UHFFFAOYSA-N 438.487 4.734 0 40 IJAB CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2cccc3ccccc23)cc1 1058828 LTUYHSZRNYUAMC-UHFFFAOYSA-N 442.496 4.644 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 3340442 UEVAHWXLIMFTHY-XMMPIXPASA-N 434.561 4.709 0 40 IJAB CCOC(=O)c1cnc(SC)nc1Nc1cc(-c2ccccc2)nn1-c1ccccc1 3771783 XKXDVKFGVFCAAP-UHFFFAOYSA-N 431.521 4.972 0 40 IJAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3cnc4c(SC)ncnc43)C[C@@H]12 4994561 WEKJUFFUAKMWPX-PDGNJTGUSA-N 448.592 4.833 0 40 IJAB COCCCNC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 6904474 IKNKIHRFDJEATF-UHFFFAOYSA-N 441.380 4.952 0 40 IJAB CC(C)n1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 8705187 JDBMPWZSZYKFBB-KRWDZBQOSA-N 435.593 4.826 0 40 IJAB CSc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1)=C(C)N2 8843520 YCFFHJBCQZGSLE-QGZVFWFLSA-N 445.470 4.946 0 40 IJAB O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc3c(c2)OCCO3)N1 9090320 RFJMACSDHXUDGW-QHCPKHFHSA-N 441.512 4.990 0 40 IJAB CC(C)COc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccccc2)cc1 9339747 UGULUEJANYJYHW-KOEQRZSOSA-N 428.532 4.809 0 40 IJAB Cc1ccc(Nc2nc(N)nc(CSc3nc4c(n3-c3ccccc3)CCCC4)n2)cc1 9468581 OBKFUFILBCRKRO-UHFFFAOYSA-N 443.580 4.863 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 9593570 IFCGCPFBPMOFFV-UHFFFAOYSA-N 434.323 4.648 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CSc2ccc3c(c2)OCCO3)cc1 9911362 CLVDUDVLZYZYPH-UHFFFAOYSA-N 427.547 4.853 0 40 IJAB Cc1ccc(-c2cc(-c3nnc(SCc4cc(C)on4)n3N)c3ccccc3n2)cc1 9960259 UCODTGCOMVFZQL-UHFFFAOYSA-N 428.521 4.771 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1 9972152 CYXWMXZHXVOKLQ-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc(OC)c2)cc1 10060282 SRSAVJRSYQEHDA-RPWUZVMVSA-N 440.503 4.677 0 40 IJAB COc1ccc([C@@H](NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C(C)C)cc1 10128697 DCMKUKOOWBVXTO-GJZUVCINSA-N 438.568 4.507 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccncc1)N(c1nc(C)c(C)s1)C3=O 10233052 KDXKCAALLYTHPU-SFHVURJKSA-N 437.908 4.973 0 40 IJAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@H]3c1cccc(OC(C)C)c1 10233237 AITSGTBZNXOIKY-FQEVSTJZSA-N 448.500 4.795 0 40 IJAB O=S(=O)(Nc1cccc(Cl)c1)c1cc(Br)ccc1Br 12042479 MUWBTDZSNPZPFY-UHFFFAOYSA-N 425.529 4.666 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)c4cscn4)CC3)cc2N1 12182541 UAWCERCJDGQMQJ-JKSUJKDBSA-N 441.523 4.693 0 40 IJAB COCCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)C1CCCCC1 12389072 SWCNDOFEFKBBKQ-UHFFFAOYSA-N 446.613 4.801 0 40 IJAB CCN1CCN(c2ccc(N[C@H](C)C(=O)Nc3ccccc3C(F)(F)F)cc2C)CC1 12544426 LWWFPSWIWLNCPJ-QGZVFWFLSA-N 434.506 4.595 0 40 IJAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12546172 XEILDONCPIMFTI-WBVHZDCISA-N 447.988 4.726 0 40 IJAB CC(C)(C)P(=Nc1ccc(Br)cc1)(N1CCOCC1)N1CCOCC1 12583673 YOOOVHWHCLIVOO-UHFFFAOYSA-N 430.327 4.575 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1 12636381 LSOVHDLUNPNQDW-NRFANRHFSA-N 438.528 4.514 0 40 IJAB C[C@@H](OC(=O)CCCOc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13071035 XWTRALVMVCVGDL-CQSZACIVSA-N 446.475 4.818 0 40 IJAB Cc1ccc(N(CCC(=O)Nc2ccc(C)c(F)c2)S(=O)(=O)c2ccccc2)cc1 13109529 AXVOPXXYBZKCQY-UHFFFAOYSA-N 426.513 4.667 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1 14582834 RKVUFOQDSUGVOA-UHFFFAOYSA-N 428.838 4.906 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 15518701 MEQPUIURZRZVHT-MRXNPFEDSA-N 428.337 4.681 0 40 IJAB O=C(CSc1ncnc2sc3c(c12)CCC3)NCCc1ccc(Cl)cc1Cl 15913999 RAHQQAOXDCIOII-UHFFFAOYSA-N 438.405 4.938 0 40 IJAB CCC(=O)N1N=C(c2ccccc2)Sc2c1nc(Cc1ccc(OC)cc1)n2C(=O)CC 16777875 RJTVIYOFBSKTGH-UHFFFAOYSA-N 448.548 4.743 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3ccncc3)cc2n1 19083830 NEIFITLQYWOZRQ-MRXNPFEDSA-N 431.462 4.808 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)CC2CCCCC2)CC1 19700109 ZOVFHZKYQPBCKW-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB COc1cc([C@@H]2CC(=O)c3c(C)nn(-c4nc5ccccc5s4)c3C2)cc(OC)c1OC 19817339 WSBHWCICRVUAOK-AWEZNQCLSA-N 449.532 4.729 0 40 IJAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl 20153729 GHZLKUINQOJHLQ-UHFFFAOYSA-N 449.768 4.950 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCc4ccccc4C3)c2)cc1 20482899 AVZISAJBXBABQR-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB CSc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1C(=O)N1CCC(C)CC1 26119360 MGZDSBIDFLKZAD-UHFFFAOYSA-N 438.659 4.672 0 40 IJAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(C(C)C)cc2)c1=O 28538050 WLHUELSMAMRUOW-UHFFFAOYSA-N 440.569 4.835 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 28609004 MTAMFCJNKZREEH-UHFFFAOYSA-N 429.549 4.682 0 40 IJAB CCn1c(=O)c2ccccc2n2c(CSc3nc4cc(Cl)ccc4s3)nnc12 29277911 YNZGVIBGLUFUOE-UHFFFAOYSA-N 427.942 4.620 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)c1cc2ccc(Br)cc2[nH]1)c1ccc(Cl)cc1 29975090 LSBRZDBBZIJBDF-SFHVURJKSA-N 443.732 4.837 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccccc1-c1nc2ccccc2s1 32888481 INESZPLWBFDVHS-UHFFFAOYSA-N 447.516 4.948 0 40 IJAB CC[C@@H](NC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2C)c1ccc(OC)cc1 36613380 CHRYHCAAMHKHKQ-JOCHJYFZSA-N 444.535 4.842 0 40 IJAB Cc1csc2nc(COc3ccc(NC(=O)c4ccccc4Cl)cc3)cc(=O)n12 41077418 ADQNSHVUWHMMSC-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCCN(Cc2cccs2)CC1 58019073 KGCUTWKVTFNBML-UHFFFAOYSA-N 431.605 4.659 0 40 IJAB COc1ncccc1NC(=O)c1cc(-c2ccccc2C(F)(F)F)nc2onc(C)c12 58413315 ULDWPDKAMMXOBJ-UHFFFAOYSA-N 428.370 4.873 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3cc(C(=O)Nc4cc(Cl)ccc4C)c(=O)[nH]c3C2)cc1 64959346 JXZPTTMNUUYVQY-HNNXBMFYSA-N 436.895 4.510 0 40 IJAB CC(=O)N1CC[C@H](c2c(C(=O)Nc3ncc(-c4ccccc4)n3C)sc3ccccc23)C1 72352634 AIVLUDWTFVUVQB-SFHVURJKSA-N 444.560 4.890 0 40 IJAB COc1cc(COCC2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1 77099664 ACLRMOLXFRGCGO-UHFFFAOYSA-N 437.458 4.792 0 40 IJAB COc1cc(OC)cc(-c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)o2)c1 89424037 WHDGCQNFTJDXIQ-UHFFFAOYSA-N 425.554 4.802 0 40 IJAB COC(=O)c1[nH]c2ccccc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 100827431 LVKGHLGEIZLFGS-QQRKTFAASA-N 431.330 4.627 0 40 IJAB COc1ccc(N2C(=O)/C(=C\N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c3ccccc3C2=O)cc1OC 107450764 PFICFAAZPDMSQY-GVENCJOJSA-N 446.547 4.646 0 40 IJAB COC(=O)COC(=O)[C@H](C)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 118074339 VGMXJVZTORVEKG-JTQLQIEISA-N 433.671 4.923 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222588326 HVDHGKVGFYSWIR-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223153131 WQVXBNCMSNHHBC-LJQANCHMSA-N 439.408 4.780 0 40 IJAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n(-c2ccccc2)c1C 223249329 BGUMADHSIPJESK-LOSJGSFVSA-N 447.652 4.722 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1C 223320470 RKFMYEUIGMSWOT-ZTCOLXNVSA-N 432.593 4.641 0 40 IJAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223562022 YEHROQPSJHYGIJ-AREMUKBSSA-N 430.548 4.534 0 40 IJAB CCc1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1OC 223682761 MEPYNQCACBUNIJ-KRWDZBQOSA-N 438.549 4.549 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223833864 IWRHGLRVGMSZHS-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224309839 QGAKCRHOMLGNIM-IBGZPJMESA-N 425.331 4.619 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1OC 225176024 KQGDUHWZOCKSRM-VXKWHMMOSA-N 436.537 4.517 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n1 257264559 LVABAJIIISKXPZ-INIZCTEOSA-N 448.901 4.768 0 40 IJAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4c[nH]c5ccc(OC)cc45)C3)o2)cc1 257298560 RMGKQAOESMYHRS-GOSISDBHSA-N 445.519 4.784 0 40 IJAB O=C(c1ccc(-c2cccs2)cc1)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1 390828858 BZIJPEYBUNQCTF-NRFANRHFSA-N 429.538 4.556 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C(=O)[C@H]21)c1ccccc1 408619727 HCCWCBFBCOJSFR-LUGTWXOSSA-N 427.500 4.647 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NC2CCC(C(C)(C)C)CC2)cc1 408710353 YXTKOMRUVPFHSY-UHFFFAOYSA-N 449.595 4.585 0 40 IJAB O=C(c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2)N1CC(n2ccnn2)C1 500521270 ZHBAKTYQZZWTBB-JXAWBTAJSA-N 439.494 4.539 0 40 IJAB C[C@@H](NC(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1)c1ccc2nc(O)[nH]c2c1 589048205 WSISRBJHXGFIBK-MRXNPFEDSA-N 442.519 4.821 0 40 IJAB O=C(Nc1nc2cc(F)c(Br)cc2s1)[C@H]1CCOc2c(F)cccc21 1528762511 ZAQMGUBLUOFDDC-VIFPVBQESA-N 425.254 4.842 0 40 IJAB COCCn1cc2c3c(cccc31)N=C1CN(C(C)=O)C(O)=C1[C@H]2c1ccc(SC)cc1 1547212419 PYUCWKOUURHRFI-QFIPXVFZSA-N 447.560 4.859 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C)c1ccccc1 667457 KILNTQSITAOYKX-CYBMUJFWSA-N 426.929 4.851 0 40 IJAB aggregator Brc1ccc(C2=Nc3ncnn3[C@H](c3ccc(Br)cc3)C2)cc1 759227 VRBAFKMVMCRHMZ-INIZCTEOSA-N 432.119 4.917 0 40 IJAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(Br)cc1)c1ccccn1 973306 GJIDDEWASYSWBV-UHFFFAOYSA-N 435.277 4.798 0 40 IJAB Cc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 1442332 SDWHQKLXKGKTFY-JOCHJYFZSA-N 449.457 4.639 0 40 IJAB CC(C)Cc1nc2sc3c(NC[C@H]4CCCO4)ncnc3c2c2c1COC(C)(C)C2 2296129 RUQOVRQEJCTSCO-CQSZACIVSA-N 426.586 4.880 0 40 IJAB COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1 2308457 KHNHWZMUOWMGQP-ZEQRLZLVSA-N 426.451 4.639 0 40 IJAB COc1cc(-c2noc(-c3ccccc3C(=O)Nc3cccc(C)c3)n2)cc(OC)c1OC 2416181 JZIIANYPSYFGBB-UHFFFAOYSA-N 445.475 4.990 0 40 IJAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1-c1cccc(F)c1 2429258 OQLVOOXVYYHBKF-UHFFFAOYSA-N 439.494 4.658 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1cccc(Cl)c1 2626150 RQDFWGVSHWBJRM-UHFFFAOYSA-N 435.940 4.773 0 40 IJAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NCC(=O)OCc3ccccc3)cc12 2633363 FKMOQYVCOHDPPE-UHFFFAOYSA-N 439.924 4.522 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)SCC2 2719853 SKTRAMAKUUHXAZ-UHFFFAOYSA-N 444.965 4.518 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC(Cc2ccccc2)CC1 3222886 AHQBYSFGPREGIY-UHFFFAOYSA-N 432.549 4.791 0 40 IJAB Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=C1\N=C(c2ccc(F)cc2)OC1=O 3243147 SFUZMRUAJQVTNE-JWGURIENSA-N 430.483 4.655 0 40 IJAB Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C(=O)[C@@H]2C)cc1 3339430 OGOWXQBNXDMXFV-NSHDSACASA-N 440.714 4.751 0 40 IJAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(Cl)cccc1Cl 3586279 SAUBAERVGWSIRE-UHFFFAOYSA-N 432.145 4.835 0 40 IJAB Cc1nc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)c(C(N)=O)c(C)c1C 8705330 WCDHQZCIMSPDIF-UHFFFAOYSA-N 447.604 4.536 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1 8861787 MEIPRAYLPXTHMY-UHFFFAOYSA-N 443.503 4.734 0 40 IJAB CCCOc1cccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 8869784 LUDWIOVCVGWMNG-JOCHJYFZSA-N 443.609 4.602 0 40 IJAB COc1cc(/C=C/C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc2c1OCCO2 9048045 SOIDYFCCEPCYMW-TWKPZUECSA-N 439.558 4.777 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12 9125022 HICVYYGEHMLPLN-UHFFFAOYSA-N 442.471 4.802 0 40 IJAB COc1ccc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)cc1 9243696 OIOHDCTUDLBBJY-XMMPIXPASA-N 440.503 4.548 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1 9291859 FDYFVRRXFIMSNS-RTBURBONSA-N 449.898 4.932 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)C1 9445359 ATJGCCUEQJQMSG-ZDUSSCGKSA-N 427.353 4.666 0 40 IJAB C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1ccccn1 9453211 QWYBXJLLRSPURV-OAHLLOKOSA-N 434.879 4.592 0 40 IJAB CCOc1ccccc1N1CCN(C(=O)c2ccc(OCc3ccccc3)c(OC)c2)CC1 9469274 ICKXOSRBTOITCH-UHFFFAOYSA-N 446.547 4.635 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1OCC 9903514 ATLWKFGTEZRREB-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB COc1cccc(NC(=O)[C@H](Nc2ccc(N3CCCC3=O)c(OC)c2)c2ccccc2)c1 10184739 BGQFQDWMFITEEV-RUZDIDTESA-N 445.519 4.623 0 40 IJAB NC(=O)CN(C(=O)c1oc2ccccc2c1CSCc1ccccc1)c1ccccc1 11246285 YXCPKRPKEAQGHA-UHFFFAOYSA-N 430.529 4.998 0 40 IJAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)N1CCCc2ccccc21 12140486 ZLURFYREGMUUIM-UHFFFAOYSA-N 440.366 4.978 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc2ccccc2n1CCC(C)C 12519897 HWMHHYITYJMMRJ-UHFFFAOYSA-N 440.569 4.780 0 40 IJAB O=C(CNc1cccc(OC2CCCC2)c1)Nc1cc2c(cc1Br)OCCO2 12537139 OFWGOXGLNPOXBD-UHFFFAOYSA-N 447.329 4.592 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)c1cccc(OCc2cn3cccc(C)c3n2)c1 12737576 GFRXQTWQTDDGIN-UHFFFAOYSA-N 442.519 4.614 0 40 IJAB COc1cc(C)c(NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1OC 12796907 IWGJAYQBMCBXKP-UHFFFAOYSA-N 430.302 4.521 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(C(=O)c1csnn1)c1ccccc1F 12870080 RKDJLXUEWHITPA-KRWDZBQOSA-N 446.573 4.740 0 40 IJAB O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc(N2CCCC2)cc1 12878601 HUKAKIHBXVNHSC-UHFFFAOYSA-N 435.578 4.789 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Cc1c[nH]c3ccccc13)CC2 13098858 YKXVDGLONVLHKC-VWLOTQADSA-N 432.545 4.963 0 40 IJAB O=C(CNC1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1C(F)(F)F 13139815 NWFIJQWYDXNZFQ-UHFFFAOYSA-N 425.882 4.552 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712849 TYHRWXWNURVUIO-INIZCTEOSA-N 435.760 4.830 0 40 IJAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 14097631 FVRWRNCDTMVFBK-UHFFFAOYSA-N 427.231 4.771 0 40 IJAB Cc1ccc(C(=O)N2c3ccccc3[C@H](N(c3ccccc3)S(C)(=O)=O)C[C@H]2C)cc1 14607300 NLHVOOCFZAOSCC-NTKDMRAZSA-N 434.561 4.941 0 40 IJAB CCOP(=O)(OCC)c1nc(Cc2ccc(OC)cc2)oc1NCc1ccc(F)cc1 16752182 BIINHZFPOJVZPU-UHFFFAOYSA-N 448.431 4.917 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cc(C(C)(C)C)ccc3O)cc2)c1 17360998 ATSJUDISBYREAJ-UHFFFAOYSA-N 448.519 4.968 0 40 IJAB Cc1ccc2oc(C(=O)N3CCC(O)(CN4CCCC[C@H]4c4cccnc4)CC3)c(C)c2c1 19220373 UUTMQRVJBTUFIR-QHCPKHFHSA-N 447.579 4.639 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1)[C@@H]1CCCO1 19400527 KMZXNDXAHDIQCF-VOQZNFBZSA-N 448.394 4.637 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cc(F)ccc3C)cc2)cc1 20024334 OSVLESLSZOEWEX-UHFFFAOYSA-N 426.513 4.815 0 40 IJAB CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)s1 23055207 MQMHUGRIJHMYDH-UHFFFAOYSA-N 448.545 4.634 0 40 IJAB CCN(c1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1)C(C)C 23076654 RKELOHWHNCNWAJ-UHFFFAOYSA-N 438.597 4.669 0 40 IJAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCN(CCOc2ccccc2)CC1 23248944 VMGBRJDZFDMXIA-JOCHJYFZSA-N 445.563 4.503 0 40 IJAB O=C(Nc1ccc(-n2ccnc2)nc1)c1ccccc1C(=O)c1ccc(Br)cc1 25011272 DGWLLAYUFRYLSQ-UHFFFAOYSA-N 447.292 4.513 0 40 IJAB CCOC(=O)C1CCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 28287185 JBSNZKPKQCVDSU-UHFFFAOYSA-N 428.492 4.731 0 40 IJAB COc1cc(CN(C(=O)c2cc(Cl)c3c(c2)OCCO3)C2CC2)ccc1OC(F)F 32772477 XBWNHEASZTUXOC-UHFFFAOYSA-N 439.842 4.526 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n[nH]2)cc1 44838600 VAKDFWKWINSTPL-UHFFFAOYSA-N 436.559 4.933 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)c3)nn12 57316939 UTNHTRQHPQXBHY-UHFFFAOYSA-N 448.335 4.983 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1 57487942 WUOZBWFKJMHXGY-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)c1 67209290 JRPGTYQJUFHUEA-UHFFFAOYSA-N 435.574 4.819 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237314 KNUZUNJPLCAIKJ-UHFFFAOYSA-N 442.903 4.546 0 40 IJAB Cc1sc2nc(C(C)C)n([C@H]3CCCN(C(=O)Cc4cccc(F)c4)C3)c(=O)c2c1C 72347723 IBLZRUGOPXTJLO-IBGZPJMESA-N 441.572 4.744 0 40 IJAB COCc1cc(CN2CCC[C@@H]2c2cccc(Nc3cnccn3)n2)ccc1OC(C)C 72375841 QYHNBEBGWOMBHD-JOCHJYFZSA-N 433.556 4.886 0 40 IJAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(Br)c(F)c1 95067898 RAXULYBVWVTITR-UHFFFAOYSA-N 443.519 4.805 0 40 IJAB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)[C@@H](C(=O)C(F)(F)F)C[C@]4(C)[C@H]3CC[C@@]21C 118933688 DEMBSTKGTUKIOV-ZBDPRFOOSA-N 428.491 4.887 0 40 IJAB C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 219753487 VUYKPBFZUIGWJM-HRAATJIYSA-N 449.016 4.668 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 220583678 ZCIGGDLZQARGLC-XZOQPEGZSA-N 430.614 4.732 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223888898 XZTGROMTRXBEST-FQEVSTJZSA-N 440.559 4.769 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225524221 IWYGHKQRSDFTMJ-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225554658 ZOBUOSRRPUHDKA-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225556415 XHKOQTWRJJZXNT-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB COC(=O)c1cccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)c1C 225858916 HAXOUBYFEOZSCB-UHFFFAOYSA-N 428.554 4.555 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)N1CC[C@H](Oc2ccc(Br)cn2)C1 238861231 KSEHDZIQTFKVJI-AWEZNQCLSA-N 430.224 4.548 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@](O)(c1ccoc1)c1cccs1 253472223 KKMHRUXJWQQSRN-OAQYLSRUSA-N 428.897 4.624 0 40 IJAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2cccc(Cl)c2Cl)o1 408561955 MAHHSEBDWVPKCK-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C)c1C 408678622 UASNMAIAYMKWIX-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 408693164 FCRJMUQJXCXVTF-INIZCTEOSA-N 444.940 4.855 0 40 IJAB COc1ccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1 408949609 BNVNZIOGQFVHFO-NDENLUEZSA-N 442.302 4.886 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(F)c(Cl)c1 409250778 NXJPBXJALZUBLW-UHFFFAOYSA-N 438.952 4.661 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1 409343859 JCADZCZNQYZEBZ-LICLKQGHSA-N 445.338 4.741 0 40 IJAB CC(C)CCN1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643565655 FTPMXAAIFWVSIS-UHFFFAOYSA-N 432.948 4.828 0 40 IJAB CCOc1cc(-c2nnc(-c3c(C)nc4ccccn34)o2)ccc1OCc1cccnc1 1257820645 MQSDQUPCXLKHKP-UHFFFAOYSA-N 427.464 4.732 0 40 IJAB CC(C)(C)OC(=O)N1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1 1307240866 WFZVCYBUWLTQMM-UHFFFAOYSA-N 426.582 4.589 0 40 IJAB C[C@@H]1CCc2nc3sc(C(=O)NCCc4ccccc4)c(N)c3c(C(F)(F)F)c2C1 663996 RQQYDRZXCGNLDD-GFCCVEGCSA-N 433.499 4.995 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)c(Cl)c1 807873 GFTBOUSAHZKGNN-SFHVURJKSA-N 430.295 4.521 0 40 IJAB COc1ccc(C(=O)Oc2ccc3cc(-c4nc5ccccc5n4C)c(=O)oc3c2)cc1 970488 QHWDSNFFOMIZDC-UHFFFAOYSA-N 426.428 4.575 0 40 IJAB biogenic COC(=O)c1c(NC(=O)c2ccc(Cl)c(N)c2)sc(C(=O)Nc2ccccc2)c1C 1223003 BPDHRHFQRQVGCU-UHFFFAOYSA-N 443.912 4.583 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3Cl)cc2c1 1327120 QJTVORPYKIPPHF-IBGZPJMESA-N 439.943 4.957 0 40 IJAB COc1ccc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1 1327531 ITQDVESZTBVSIQ-UHFFFAOYSA-N 449.532 4.841 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc4c(cc3c2=O)OCO4)cc1 2687699 JXQACWIIMIYYHB-UHFFFAOYSA-N 441.483 4.717 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)c1C 3250112 MQRZKJALQXJJHY-UHFFFAOYSA-N 437.876 4.855 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)sc2C)cc1 3354804 FTKLLUZRDRJOES-UHFFFAOYSA-N 443.956 4.929 0 40 IJAB CC1(C)CC(O)CC(C)(C)N1C[C@@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 6394261 MTFPIISKDVEJOU-KJYSMBHJSA-N 441.656 4.908 0 40 IJAB CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n1 8612092 FXVXYOXLGFPJTE-UHFFFAOYSA-N 425.963 4.611 0 40 IJAB CN(C)S(=O)(=O)c1ccc(NC(=O)O[C@](C)(c2ccccc2)C2CCCCC2)cc1 8649691 ONVIFCUVMIIXHA-HSZRJFAPSA-N 430.570 4.981 0 40 IJAB Cc1occc1-c1nc2s/c(=C\c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c(=O)n2n1 8767596 GMMFLGAHSWUXFC-MFOYZWKCSA-N 444.299 4.834 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2 9239401 OZYKHIBPMWUWLY-WOJBJXKFSA-N 441.988 4.899 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)ccc4F)c(=O)c23)s1 9464937 SYYXEUQCFRUCRQ-UHFFFAOYSA-N 433.917 4.926 0 40 IJAB Cc1cc2occ(CC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)c2cc1C 9491063 XLIZAPYBCWMTEO-UHFFFAOYSA-N 440.565 4.714 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 9639993 KBPSOKLYGQCUHL-UHFFFAOYSA-N 437.304 4.906 0 40 IJAB Cc1cc2nc(C)c(CCC(=O)N3CCCC[C@H]3c3nc4ccccc4s3)c(C)n2n1 9712346 WWQAGXBQVYAPBR-FQEVSTJZSA-N 433.581 4.951 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ncc(Cc2ccccc2)s1)c1cccs1 9742053 CGTRNNLNHHHNHZ-FQEVSTJZSA-N 447.585 4.775 0 40 IJAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1C 9855944 PHHXUFSDIMPKGR-UHFFFAOYSA-N 442.490 4.881 0 40 IJAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NCc1ccccc1Cl 9885143 YVBLSRGVWLOYMN-OAHLLOKOSA-N 426.973 4.654 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C/c2cccs2)ccc1C 9981045 CEEXIKCQSMMKKU-VAWYXSNFSA-N 428.535 4.518 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cccc(Cl)c4Cl)c3)nn12 10010216 QPPXQRDIODVADN-UHFFFAOYSA-N 448.335 4.983 0 40 IJAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C1CCN(C(=O)c2ccc(F)cc2)CC1 10289625 GPUDZNRHAYFYAD-QFIPXVFZSA-N 440.515 4.784 0 40 IJAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2nnc(N)s2)cc1 10789965 WRHMQOQSEVAOJE-UHFFFAOYSA-N 436.946 4.696 0 40 IJAB CN1CCCN(C(=O)c2ccc(SCc3cscn3)cc2)c2nc3ccccc3nc21 12750029 YQLGLNWBCCGZAA-UHFFFAOYSA-N 447.589 4.865 0 40 IJAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2OC)nc1C 12809020 GWIYTEOOWRXOLQ-UHFFFAOYSA-N 442.512 4.552 0 40 IJAB CCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1c(Cl)cccc1Cl 12859288 ASHRJXHDUYDCTK-HNNXBMFYSA-N 448.327 4.826 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)c1C 12907546 CNCPXLOFTWWDHK-LLVKDONJSA-N 437.443 4.744 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(F)cc4)n12)CC[C@@H](C)C3 13499703 YUYZDRHOIYTNHK-LLVKDONJSA-N 441.557 4.642 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc2ccccc2c1 13750173 NPFRISRZXQKFFD-DSNGMDLFSA-N 436.467 4.597 0 40 IJAB COc1ccc(C)cc1NC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1 15880664 BTCPHSDJZZYROE-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB CC1CCN(C[C@@]2(C)COc3c(Br)cc(Br)cc3C2=O)CC1 16609170 DUKBVCZXYXQIDA-KRWDZBQOSA-N 431.168 4.525 0 40 IJAB COc1ccc2c(c1)CC[C@@H]1C2=NN(c2nc(-c3ccccc3)cs2)[C@@]1(O)C(F)(F)F 16957587 WHSPSQBXFFKVHF-UTKZUKDTSA-N 445.466 4.856 0 40 IJAB O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 17191136 NZGORSYIMRVCFK-UHFFFAOYSA-N 433.363 4.591 0 40 IJAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccncc2)C1 19447294 RLVDTTWZSRRDBL-AREMUKBSSA-N 447.604 4.657 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3cccc(C)c3n2)cc1C 19643692 RDUDMQGGHIBWHR-UHFFFAOYSA-N 445.544 4.727 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)c1ccc(COCC(F)(F)F)cc1)Nc1ccccc1 22192891 KQSIVQCBLHZEKR-UHFFFAOYSA-N 446.425 4.640 0 40 IJAB O=C(N[C@@H]1CCSc2ccc(F)cc21)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 23108046 LSADJCUUYBNTQI-QGZVFWFLSA-N 439.478 4.809 0 40 IJAB COc1ccc(C[C@H](NCc2cc(=O)oc3cc(OC)ccc23)c2ccc(OC)cc2)cc1 23935640 ZYIHGLZFWPRXKQ-VWLOTQADSA-N 445.515 4.892 0 40 IJAB O=C(Nc1cccc(OCC(=O)N(Cc2ccco2)Cc2cccs2)c1)c1ccco1 24463077 LAKADXFFJGFURR-UHFFFAOYSA-N 436.489 4.794 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc3cc(Br)ccc3[nH]2)N2CCCC2)cc1 24830831 OYCBPCLLPVWIET-NRFANRHFSA-N 442.357 4.506 0 40 IJAB CC1CCN(Cc2ccc(CNC(=O)CCCc3nnc(-c4ccccc4)o3)cc2)CC1 32637490 VVZRNEKVKROEHE-UHFFFAOYSA-N 432.568 4.608 0 40 IJAB O=C(Cc1csc(-c2ccccc2Cl)n1)NC[C@@H](c1ccccc1)N1CCCC1 32841494 GQWXTDYPVSTGNY-NRFANRHFSA-N 425.985 4.959 0 40 IJAB Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCNC(=O)c2ccccc2Cl)c1 32912927 UBXBWZNNVTXEKY-UHFFFAOYSA-N 438.959 4.890 0 40 IJAB Cc1ccc2c(c1)cc(CN(Cc1ccc(F)cc1)C(=O)c1cccs1)c1nnnn12 35311759 HETZJNZDPOMKJH-UHFFFAOYSA-N 431.496 4.629 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1 44911905 XQAKEEOCOZXKDZ-UHFFFAOYSA-N 432.923 4.815 0 40 IJAB CC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1 46058759 QIDLHARTSXOIBI-CYBMUJFWSA-N 436.986 4.908 0 40 IJAB CCOc1ccc(C(=O)Cn2nc(-c3ccccc3Br)ccc2=O)cc1Cl 57486327 KCBZEGWKSVBHFS-UHFFFAOYSA-N 447.716 4.608 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)N1CCc2ccccc21 67207382 HFXFWYWIZCPHQB-UHFFFAOYSA-N 449.308 4.557 0 40 IJAB O=C(c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1ccccc1)N1CCOCC1 72370473 XRHKIRJLMVPKSC-HXUWFJFHSA-N 448.588 4.611 0 40 IJAB CCCN1C(=O)c2ccccc2[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)cc1F 75629448 JYWPIVHJWDJGEO-MOPGFXCFSA-N 434.305 4.842 0 40 IJAB CC(C)NC(=O)C[C@H]1CC2(CCN(C(=O)Nc3cccc(F)c3)CC2)Oc2ccccc21 96079983 OOVWAFHLSMVFDT-SFHVURJKSA-N 439.531 4.673 0 40 IJAB CCOc1c(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cccc1OC 215181344 ZJOYMOYIJUEPCY-QGMBQPNBSA-N 447.896 4.713 0 40 IJAB O=C1S/C(=C/c2cccc(F)c2)C(=O)N1Cc1ccc(I)cc1 215210251 VFMXJQXDFKMVDS-OQLLNIDSSA-N 439.249 4.667 0 40 IJAB COc1ccc(-c2noc(CN(C)C(=O)c3ccccc3OCc3ccccc3)n2)cc1 218988671 BDMZOGYTUQLKCG-UHFFFAOYSA-N 429.476 4.596 0 40 IJAB CCCCc1ccc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 220197923 JCMINFQMJCDVRL-HNNXBMFYSA-N 442.503 4.841 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 222619945 SOSKSWOSFYKURO-QPPBQGQZSA-N 440.653 4.993 0 40 IJAB Cc1c(Br)cnc(NC(=S)NCc2ccc(F)cc2)c1Br 223946616 CHNADNLHMFAYRY-UHFFFAOYSA-N 433.144 4.541 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1Cl 224038548 ZZLGOEMPTMSGHO-UXHICEINSA-N 445.997 4.999 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224064869 QTWPSLHUQSPGQG-VWLOTQADSA-N 438.612 4.955 0 40 IJAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224595505 DPLASEXSOCKRDV-HSZRJFAPSA-N 426.626 4.523 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(F)c1 224612170 KVLXWIXOLQHLIQ-DHIUTWEWSA-N 430.508 4.894 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224993553 YJMMARMZBQGRFW-IBGZPJMESA-N 426.988 4.791 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225611356 XHTSJLYVVJXSQE-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB O=C1O[C@]2(CCN(Cc3ccccc3OCc3ccccn3)C2)CN1c1ccc(Cl)cc1 257253594 JZMWBBKPNOKIJX-VWLOTQADSA-N 449.938 4.915 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)s1 257332376 XXAIFTGCSZCKEQ-GOSISDBHSA-N 428.533 4.969 0 40 IJAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cncs4)CC3)CO[C@H]21 257344310 ZWNZVCWRMFKXAV-FXAWDEMLSA-N 442.581 4.713 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1C(=O)N1CCCCC1 408622426 NPUWOLYAGVIXLB-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccc(Cl)cc1 408633520 ZELXKODUSHSUBR-ZDLGFXPLSA-N 432.885 4.837 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1 408980014 PMSTVIVHVXBNEG-NRFANRHFSA-N 428.941 4.697 0 40 IJAB COc1ccc(Br)cc1C[C@@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O 409140043 HMNMFJFWZKOZIX-INIZCTEOSA-N 440.746 4.918 0 40 IJAB CCN1C(=O)S[C@H](Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409146297 SXPPMBBUYXYFKB-QGZVFWFLSA-N 438.318 4.794 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccccc2)C1=O)Nc1ccccc1Cl 409235670 PORLQHCEWUBBIL-CPNJWEJPSA-N 437.908 4.806 0 40 IJAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)cc1 409248288 PEBFUJYXCGCCPK-XDHOZWIPSA-N 430.489 4.708 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(O)c(Cl)c1)c1cn(CC(C)C)c3cccc(c13)N2 524731541 BGHYNASSEVLZIS-JOCHJYFZSA-N 449.938 4.857 0 40 IJAB biogenic O=C(c1noc2c1CCCCC2)N1CCOCCOc2ccccc2Cc2cccc(c2)C1 643561983 DQTWZWONRPBEDF-UHFFFAOYSA-N 446.547 4.586 0 40 IJAB COc1ccc(-c2nnc(N3C[C@H](C)[C@@H]4CCCC[C@@H]43)n2CCCOCC(F)F)cc1 1768475264 NOMMGVDPATVLIB-VDGAXYAQSA-N 434.531 4.640 0 40 IJAB Cc1cc(S(=O)(=O)NC[C@H](O)c2cc(-c3ccco3)cs2)c(Cl)cc1Cl 1775972008 RWYLEUBCZGPAPO-AWEZNQCLSA-N 432.350 4.635 0 40 IJAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2cc(Br)c(OC(C)=O)cc12 725045 RKKXDBXPBMUKMA-UHFFFAOYSA-N 430.298 4.863 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1OC 881503 ITFMPUMOLNBPPS-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB Cc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1 1333224 JHIROMAIISBZJI-DEOSSOPVSA-N 440.478 4.951 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1N1CCCCC1 3066756 BHKUMNYWOTYSJJ-UHFFFAOYSA-N 443.278 4.986 0 40 IJAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)cc2)sc2c1CC(C)(C)NC2(C)C 3180024 NMERQVTXTFLIIN-JLHYYAGUSA-N 442.581 4.745 0 40 IJAB O=C(COC(=O)COc1ccc(-c2ccccc2)cc1)Nc1ncc(Cl)cc1Cl 3259014 KDQCMWHZWIDEAH-UHFFFAOYSA-N 431.275 4.616 0 40 IJAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)[nH]3)c2C)cc1 3357739 PFHQUFPKQRXBQO-UHFFFAOYSA-N 447.560 4.568 0 40 IJAB CCc1ccc([C@H]2CN3C(=O)CN([C@H](C)CC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 4084145 CYCISJJEWYAGFQ-QHOOGPDPSA-N 429.564 4.560 0 40 IJAB biogenic C[C@H]1CCCC[C@H]1n1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1 8749316 KMRZIALJJWHFLF-GHTZIAJQSA-N 435.597 4.542 0 40 IJAB Cc1nc(NC(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)c(Cl)cc1Cl 8850994 BDKDHIPTPXWSMZ-UHFFFAOYSA-N 437.356 4.527 0 40 IJAB Cc1c(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)oc2cc3oc4c(c3cc12)CCCC4 8878500 KOJMKRVLGWXRHR-UHFFFAOYSA-N 431.444 4.636 0 40 IJAB biogenic COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8951724 WSLJOTBVFCKIGZ-NRFANRHFSA-N 435.863 4.833 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1 9120444 OOJVNKAZSTXKHH-UHFFFAOYSA-N 427.526 4.609 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc(OC)c1OC 9135329 FCKNPDHWBUVTAZ-UHFFFAOYSA-N 448.475 4.655 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1 9305084 CWTNNHFCXMPKGO-UHFFFAOYSA-N 448.342 4.855 0 40 IJAB CCCOc1ccc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc1 9432019 OFSPTIZNBJFQIP-DNVCBOLYSA-N 431.558 4.520 0 40 IJAB Cc1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c(=O)c2c1C 9597089 CPXGEQRNWSDPGQ-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB C[C@H](NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)C12CC3CC(CC(C3)C1)C2 9612714 GIUTYVKLWFVPMM-OVKUEFIVSA-N 445.774 4.920 0 40 IJAB O=C(CSc1ncnc2sccc12)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9641329 UNYDFOSWBXIFAW-UHFFFAOYSA-N 438.509 4.814 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)COc3cccc4cccnc34)cc2)cc1 9642059 MACASVFSPUQDOQ-UHFFFAOYSA-N 427.460 4.513 0 40 IJAB CCCn1c(SCC(=O)Nc2ccccc2OCC)nc2c(oc3ccccc32)c1=O 9751748 WBOGKCHLDAIRDL-UHFFFAOYSA-N 437.521 4.682 0 40 IJAB COc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(F)c3)c2=O)c1 9959566 BWRMCVXBIRUVFM-UHFFFAOYSA-N 432.476 4.563 0 40 IJAB CCc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 10119422 MIYLTUKVHPCOAB-UHFFFAOYSA-N 440.952 4.906 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10367479 FDMDYHVLZMOGMW-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1 10884828 FGTORTUUGBUHGU-UHFFFAOYSA-N 428.536 4.932 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(C)s2)cc1OC 11866029 RUJIUPPNSBPDJO-AWEZNQCLSA-N 435.549 4.978 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)c4ccncc4)CC3)cc2N1 12182526 HYYSUTMBYKLYGX-ZWKOTPCHSA-N 435.494 4.632 0 40 IJAB Cc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 12447780 XXURWWKBTCERQH-QFIPXVFZSA-N 434.293 4.635 0 40 IJAB O=S(=O)(c1ccc2oc(SCc3cc(-c4ccco4)on3)nc2c1)N1CCCCC1 12569063 BNFTVJRXOZWQBN-UHFFFAOYSA-N 445.522 4.543 0 40 IJAB CCc1ccccc1NC(=O)CNC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 12584127 FGFIQWYMAULFRY-UHFFFAOYSA-N 425.488 4.940 0 40 IJAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1 12998790 LQMAAQWXTMENDD-FQEVSTJZSA-N 428.891 4.542 0 40 IJAB COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(OC)c1 13027042 DGUDGYQICQLYJQ-XMMPIXPASA-N 448.519 4.744 0 40 IJAB COc1ccc(-c2nnc(SCc3nnsc3Cl)n2CCc2ccccc2)cc1 14200557 IABKLHLEVSMRPT-UHFFFAOYSA-N 443.985 4.994 0 40 IJAB O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 14400109 UEUPVBPONMUNBV-UHFFFAOYSA-N 444.940 4.939 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 14473593 XMNGTAXNACJEAH-UHFFFAOYSA-N 429.007 4.908 0 40 IJAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 16681621 DQSODIVWAXHHDJ-UHFFFAOYSA-N 437.584 4.555 0 40 IJAB COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1=C2CC[C@]2(C)C(=O)CC[C@@H]12 17173109 FJZWJWKNZPCVAV-DHLKQENFSA-N 437.561 4.745 0 40 IJAB CCCC[C@H](C(=O)OCC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18046207 WGRSPVHLKPWJFB-HJGXUNPXSA-N 445.559 4.637 0 40 IJAB C[C@H](Cc1cccs1)C(=O)N1CCC(c2nc3cnccn3c2NC(C)(C)C)CC1 19457136 IHTDGOOPMAPVGR-MRXNPFEDSA-N 425.602 4.586 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCCC2)C1 19578927 LROUJAHSACUQRA-HHHXNRCGSA-N 433.596 4.568 0 40 IJAB Cc1[nH]c2ccc(OCc3ccccc3)cc2c(=O)c1CN1CCN(c2ccccc2)CC1 19793354 NBEAYVAVCPHRSS-UHFFFAOYSA-N 439.559 4.738 0 40 IJAB CSc1ccccc1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O 20063355 SZJBDYTVHJVDMM-UHFFFAOYSA-N 444.965 4.876 0 40 IJAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(C)c(C)c1 22342152 JWELXSGTNOVJDS-KRWDZBQOSA-N 443.396 4.644 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc(C)cc1C 22374645 JYMLKCOZMVKPEF-JOCHJYFZSA-N 430.614 4.634 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1cccs1 22386946 NTCBMZQFFUHSEK-UHFFFAOYSA-N 438.933 4.683 0 40 IJAB O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1cc(F)ccc1Br 24933724 SBDYUPIHINFMJD-IBGZPJMESA-N 428.305 4.640 0 40 IJAB COc1ccc(C(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2C)cc1 33561441 XIBVPRVCBUTUNM-UHFFFAOYSA-N 425.554 4.810 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cnc2sc3c(n2c1=O)CCCC3 35373143 XTWCPZXJIBTFLL-UHFFFAOYSA-N 427.835 4.559 0 40 IJAB Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)cc1NS(C)(=O)=O 36391065 FRLBZSSHDCVMGY-QHCPKHFHSA-N 434.517 4.632 0 40 IJAB COc1ccc(-c2cnn3c(C)c(C(=O)Nc4cccc(C(F)(F)F)c4)cnc23)cc1 38829629 CGJNQXBAODNLFW-UHFFFAOYSA-N 426.398 4.984 0 40 IJAB O=C(NCCc1cc(F)cc2c1OCOC2)Nc1ccc(OCc2cccs2)cc1 40120439 VIBHIAJEKOODBQ-UHFFFAOYSA-N 428.485 4.697 0 40 IJAB COCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1 40397124 RQWJYQLSLQFHSJ-GCKMJXCFSA-N 434.515 4.994 0 40 IJAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(C)cc3Cl)cc2s1 41091632 ZOUKJCRTQPYGSO-UHFFFAOYSA-N 432.958 4.733 0 40 IJAB CCOc1ccc(CC(=O)N[C@@H](C)Cn2c(C(F)(F)F)cc3cccnc32)cc1OCC 57761900 DJTSATKRMDFWTI-HNNXBMFYSA-N 449.473 4.600 0 40 IJAB COc1cc(NC(=O)N[C@@H](c2cccs2)C(C)(C)C)c(C(=O)N2CCCC2)cc1OC 58393819 LLDBMFVGFNFUEE-FQEVSTJZSA-N 445.585 4.910 0 40 IJAB CC[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207466 ZCBFENXAXYGBOC-QGZVFWFLSA-N 443.345 4.759 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)cc1 67237855 SZSCDAAEPWFAPI-UHFFFAOYSA-N 426.586 4.762 0 40 IJAB Cc1c(NC(=O)CCNC(=O)c2cc(F)ccc2Br)sc2c1CCCC2 72297885 IJHMRLABRIJNAT-UHFFFAOYSA-N 439.350 4.596 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H]([C@@H]3CC(=O)c4c(ccc5ccccc45)O3)C2)[nH]n1 72342300 SXURTZARCXLYLX-VGSWGCGISA-N 431.536 4.747 0 40 IJAB COc1ccc2c(c1)c(-c1cn3nc(-c4ccccn4)c(-c4ccccn4)nc3n1)c(C)n2C 72373386 HEVYZCYPNGEOJJ-UHFFFAOYSA-N 447.502 4.724 0 40 IJAB C[C@H](CCN1CCC[C@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1)c1ccccc1 72398659 DZKQVSMRZAQSIM-JJTGBXKASA-N 428.580 4.854 0 40 IJAB COc1ccc(-n2c(CN[C@H](c3c(C)nn(C)c3C)C(F)(F)F)nc3ccccc32)cc1 84011944 IXSHQNQEVWBOST-JOCHJYFZSA-N 443.473 4.778 0 40 IJAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(c2nc(-c3ccco3)no2)C1 96024262 UNBZUIXZXIWMHD-UHFFFAOYSA-N 431.292 4.607 0 40 IJAB COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OC 96116129 AUJSPHVWNGIRFQ-MRXNPFEDSA-N 444.439 4.624 0 40 IJAB biogenic CN1C(=O)[C@@H](S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H]2C[C@@]1(C)Oc1ccc(Cl)cc12 100893758 NVYQXKDCLHGHIJ-GREBRCKQSA-N 447.984 4.534 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(F)c4)[C@@H]3C2=O)cc1 101224221 WMNHFELYSHGHNV-HJOGWXRNSA-N 446.478 4.666 0 40 IJAB O=C1[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl 104119730 AAFNWWDSESGDRD-ZFWWWQNUSA-N 430.074 4.593 0 40 IJAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@@]21C 118927599 JFAHDZYELPHHBK-DMPTYJOPSA-N 448.600 4.839 0 40 IJAB COc1cc(CNC(=O)c2cc(Cl)ccc2OCc2ccccc2)cc(OC)c1OC 219771159 GRMXCXAMOGNKSU-UHFFFAOYSA-N 441.911 4.875 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220731888 KMWYGMMSNYPZOT-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 222539689 YBIRVRDIIGVGKB-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1 222547170 SHBBSBYMTFPFJO-NBGIEHNGSA-N 438.612 4.912 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222628956 MMEPXUXPWBTOKM-QGZVFWFLSA-N 433.017 4.905 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)cc1 222770410 QFEXNORZUDJXKU-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)cc1 223354237 QVOBCFMFSACKHO-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 223594685 ILNLNPPRSFYHPQ-HXUWFJFHSA-N 436.577 4.630 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1C 223827811 OIIUFZWSISJGJM-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1F 224154786 YOINWZSZBOMKHH-SANMLTNESA-N 446.566 4.843 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224309780 QGAKCRHOMLGNIM-LJQANCHMSA-N 425.331 4.619 0 40 IJAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224506531 VAIUHHFFZOTYNA-FQEVSTJZSA-N 445.003 4.568 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 225168987 GMCHDCNSDOTSJK-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2Cl)cc1 225833765 NNYKZUQTPXPYJI-HKWRFOASSA-N 440.952 4.676 0 40 IJAB O=C(NCc1cccc2ccccc12)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 225847901 GCBPFBYUDPTXSA-UHFFFAOYSA-N 442.540 4.521 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCCCC1 257299517 RQKJDEASXLDVJG-NRFANRHFSA-N 441.019 4.681 0 40 IJAB CC1(C)C=C(CC(=O)N2CCC[C@@H]2c2cccc(Nc3nccs3)n2)CC(C)(C)N1 257333050 XZWWPGRDPQYZSL-GOSISDBHSA-N 425.602 4.812 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 260937253 PTSPCZXWZLSIGX-DYESRHJHSA-N 437.005 4.687 0 40 IJAB CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1OC 408560634 MDOFMAFKXYGWEC-UHFFFAOYSA-N 432.549 4.781 0 40 IJAB COc1ccc(-c2nc(Nc3cc(Cl)cc(Cl)c3)sc2CC(=O)O)c(OC)c1 408899566 QKHUMCSOKQMRBM-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cc(C)ccc2C)cc1 409029327 ZFUDHRDWXXZSTA-UHFFFAOYSA-N 440.609 4.814 0 40 IJAB CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)c2ccccc21 409121538 XTSFTBJGKZQIOC-STZFKDTASA-N 429.472 4.880 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)N(CC)CC)c12 409144255 OJJNXKNSUWMNEQ-UNOMPAQXSA-N 427.570 4.517 0 40 IJAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OC(=O)c2ccccc2)C(=O)O1 409189098 ILZHOTWMIUCBDD-UYRXBGFRSA-N 433.847 4.912 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@@H](Oc2ncc(Br)cn2)C1 575612063 IYUIKPXNLJPBQN-GFCCVEGCSA-N 446.132 4.621 0 40 IJAB COc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(Cc2ccccc2)n1 585263469 RROHXVSAXZTLQC-UHFFFAOYSA-N 428.488 4.910 0 40 IJAB Cc1ccc(Cl)c(OCC2(O)CCN(C3CCN(c4ccccc4F)CC3)CC2)c1 585280464 NYMXROVYAPZXBL-UHFFFAOYSA-N 432.967 4.662 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)C1Cc2ccccc2C1 643584366 OJJIOUHJEJFVPI-DEOSSOPVSA-N 448.607 4.590 0 40 IJAB Cc1cccnc1CN1CCC(N2C(=O)NCCc3ccccc3[C@@H]2c2ccccc2)CC1 1615528591 ACCUEKHGWYWFMA-MHZLTWQESA-N 440.591 4.712 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)sc2c1CCCC2 819760 JPNGXJJCGXCYOF-OUKQBFOZSA-N 428.579 4.638 0 40 IJAB CN(Cc1ccccc1)C(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 843096 TUENRPMHQUXWGX-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB CC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 1078339 PUXSCKGHYPDZGP-XMMPIXPASA-N 437.503 4.922 0 40 IJAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)NCc2ccccc2)cc1 1353230 AEEALQUGLLTNMY-UHFFFAOYSA-N 441.531 4.757 0 40 IJAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccc(Cl)cc2Cl)CCO1 2235472 TYGWRLZAQLXBAN-BZNIZROVSA-N 442.368 4.800 0 40 IJAB CCC[C@H]1Cc2c(sc3nc(SCC(=O)Nc4ccc(C)cc4)nc(N)c23)CO1 2239024 IKRFZFXFKNOYKW-AWEZNQCLSA-N 428.583 4.554 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OC 2404368 OZVLFUBIKPRKRW-OAQYLSRUSA-N 448.862 4.608 0 40 IJAB CSCC[C@H](C(=O)Oc1ccc2oc3ccccc3c2c1)N1C(=O)c2ccccc2C1=O 2617904 MYJUETXCFGWJMY-HXUWFJFHSA-N 445.496 4.909 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 2704212 NQMCQITUXHRMHL-HXUWFJFHSA-N 448.500 4.797 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 3303405 PXKWSDRGGKHVRZ-FQEVSTJZSA-N 440.927 4.700 0 40 IJAB CC[C@@H]1CCc2sc(-c3nnc(SCc4nc5ccsc5c(=O)[nH]4)n3C)cc2C1 8900645 AOUPAONVKQTRLN-LLVKDONJSA-N 443.623 4.649 0 40 IJAB Cc1cc(N2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)nc(C(C)C)n1 9549164 XCPDSKBEMNCBRD-UHFFFAOYSA-N 432.597 4.607 0 40 IJAB Cc1c(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)oc2ccccc12 9643084 MVTHAIIPPRFLHE-UHFFFAOYSA-N 428.444 4.652 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 9711798 OKTYMVRMPIVQSD-YCRREMRBSA-N 436.861 4.923 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc2c(c1)OCCCO2 9908836 VKEBTKFTOBQJPF-UHFFFAOYSA-N 447.516 4.723 0 40 IJAB Cc1ccc(C)c2sc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)nc12 10166333 UOSFREYQVKCZSX-UHFFFAOYSA-N 429.586 4.883 0 40 IJAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1 10187578 MHAJOVWFUIWFMR-GOSISDBHSA-N 437.908 4.718 0 40 IJAB COc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1Br 12621209 NFVRURNJJBYJAK-UHFFFAOYSA-N 431.355 4.862 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870544 YTQUVKLDWYSFAY-SFHVURJKSA-N 446.935 4.633 0 40 IJAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NC4CC(C)(C)NC(C)(C)C4)c(C)c32)c1C 12886927 XPKJELSMXXFKBS-UHFFFAOYSA-N 438.568 4.741 0 40 IJAB biogenic COc1ccc(Cn2c(S[C@H](C)c3nc(C(C)C)no3)nc3ccccc3c2=O)cc1 12912097 DSZSQQWWENBWFD-OAHLLOKOSA-N 436.537 4.813 0 40 IJAB CC(C)N(C(=O)CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)C(C)C 13084088 DZTZMRLXZFIUGW-UHFFFAOYSA-N 439.560 4.609 0 40 IJAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500094 NLGSGZTVTPFZDZ-NRFANRHFSA-N 436.604 4.864 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3ccc(Cl)cc3)c2)cc1 15439646 VCXCETNPSJYTBR-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1 16047943 SXNNLHIKYQKUED-UHFFFAOYSA-N 429.350 4.714 0 40 IJAB O=C(COc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 17096816 FXBNFNVWVSHTGG-UHFFFAOYSA-N 430.426 4.713 0 40 IJAB Cc1cccc(C(=O)NCc2ccc(-c3n[nH]cc3C(=O)N(C)Cc3ccccc3)cc2)c1 19234434 GRGRAFCULSWEEZ-UHFFFAOYSA-N 438.531 4.587 0 40 IJAB O=C(C[C@H]1C=CCC1)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373296 AEQLHVPYHNPRIJ-FPOVZHCZSA-N 425.536 4.954 0 40 IJAB CCn1cc(C(=O)N2CCCC[C@@H]2c2nc3cc(C)c(C)cc3[nH]2)c(=O)c2ccc(C)nc21 19524433 XOIZZSDYAJGSFB-JOCHJYFZSA-N 443.551 4.585 0 40 IJAB CCOc1ccc(CC(=O)NCc2ccc(-c3nc(C)ncc3-c3cc(C)no3)cc2)cc1 19533076 IJTZKRHAOKBKDB-UHFFFAOYSA-N 442.519 4.673 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC(c2nc(N(C)C)ncc2-c2ccccc2F)CC1 19695279 QTQYWCHMJWXGDN-UHFFFAOYSA-N 448.542 4.686 0 40 IJAB CC(C)C(=O)N1CCC(Cc2ccc(-c3ccccc3F)cc2)(C(=O)N2CCCC2)CC1 19700509 XYXUYZGXJXAXMU-UHFFFAOYSA-N 436.571 4.922 0 40 IJAB CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21 19889431 GIKVYGLBNQFJQP-UHFFFAOYSA-N 447.604 4.629 0 40 IJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 20043940 YLJGAYWBDVNEAF-INIZCTEOSA-N 444.940 4.855 0 40 IJAB O=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(Br)cc1 20151944 NUFPPQLWQRBXFN-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB CC(C)c1cc(=O)oc2cc(OCc3nnc(-c4ccc(Br)o4)o3)ccc12 21193077 RTDZJCQDIMHZMI-UHFFFAOYSA-N 431.242 4.901 0 40 IJAB O=C(CSc1nncn1Cc1ccco1)N1c2ccccc2SC[C@H]1c1ccccc1 22193812 NKABHTRTVOQUFG-FQEVSTJZSA-N 448.573 4.892 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 22274069 IIDZDNTZWRKRNH-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@H](C)c3ccccc3Cl)n2)c(OC)c1 23186803 LHOPRFXGNQIEKL-CYBMUJFWSA-N 431.945 4.770 0 40 IJAB O=C(c1cc(-c2ccccc2)on1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24921025 PECLZCQPLSYXPL-UHFFFAOYSA-N 448.523 4.562 0 40 IJAB COc1ccc2nc(C(=O)Nc3nc(-c4ccc([C@@H](C)NC(C)=O)cc4)cs3)ccc2c1 28685463 HPSXDTRRJSPTRM-CQSZACIVSA-N 446.532 4.816 0 40 IJAB CSc1ccc(Cl)c(C(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)c1 29804961 WQZRMILGCPYYGB-IBGZPJMESA-N 425.381 4.519 0 40 IJAB COc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)cc1S(=O)(=O)NC1CCCC1 36739553 XJSTYIJMSJKPMH-KRWDZBQOSA-N 444.597 4.531 0 40 IJAB O=C(c1cccs1)N1CCc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2C1 38710592 XJFDWLXHPYQTGQ-UHFFFAOYSA-N 446.572 4.634 0 40 IJAB Cc1csc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)n1 40160529 WQYZTIIALQPUGS-LJQANCHMSA-N 438.940 4.566 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 44855670 WLIIRJLDVPBVGQ-JOCHJYFZSA-N 442.987 4.979 0 40 IJAB CC(C)(C)NC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 45891693 SBPNOBWGRHVBRF-UHFFFAOYSA-N 439.519 4.715 0 40 IJAB Cc1ccc(CN(CCc2ccccc2)C(=O)[C@@H]2CCCN(Cc3cccnc3)C2)s1 48374738 PMUPCIQLTFOQHO-XMMPIXPASA-N 433.621 4.935 0 40 IJAB COc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccc(C)cc4Cl)CC3)n2)cc1 49403494 NHYIEVSWISUMBC-UHFFFAOYSA-N 440.931 4.525 0 40 IJAB CSc1ccc(CC(=O)N2CCC(Oc3nc4c(F)cc(F)cc4s3)CC2)cc1 49435327 CXQRGGWVHYFBEH-UHFFFAOYSA-N 434.533 4.909 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)c(OC)c1 57315618 GRAZUWKESDKYGA-UHFFFAOYSA-N 433.942 4.608 0 40 IJAB Cc1ccc(-c2nn(CN3CCCN(CC4CCCCC4)CC3)c(=O)c3ccccc23)cc1 62581091 VTZGTEONUVZESK-UHFFFAOYSA-N 444.623 4.917 0 40 IJAB CCc1c(C)sc2nc(SCc3nc(C)no3)n(-c3ccc(C)c(C)c3)c(=O)c12 71833911 RGIYJGBGDIWOGF-UHFFFAOYSA-N 426.567 4.919 0 40 IJAB C[C@H](NC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1nc(C2CCCCC2)no1 72303758 LEXXLSGTJSWYNG-ZDUSSCGKSA-N 444.333 4.557 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(CC(=O)Nc2ccc(F)cc2)C1 72352377 DVQRZAMNGNIJGS-INIZCTEOSA-N 439.556 4.607 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N[C@H](c2ccccc2)c2cccs2)c1 102476765 QIUMSRDWUJNJBT-SQJMNOBHSA-N 436.577 4.808 0 40 IJAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102712505 DOMCVTQHEFCIBE-BHIFYINESA-N 436.870 4.839 0 40 IJAB COC(=O)c1cc(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(F)cc1F 102893514 YAYPAFNYGYKULO-MUUFFUEKSA-N 442.300 4.814 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 113965954 WOYLVFQBTBCLGH-GOSISDBHSA-N 437.005 4.689 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C 195568259 LNMFVVSPTMXWJC-JKIFEVAISA-N 430.010 4.851 0 40 IJAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 214884968 XNPXNPPZHAFMGU-LZYBPNLTSA-N 438.288 4.693 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(OC2CCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220578927 ATNBUMWDCKTNQL-QHCPKHFHSA-N 444.597 4.808 0 40 IJAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)c(OC)cc3OC)N21 222647126 BUCGMKFKAJUVIQ-ZUSMLRIVSA-N 448.386 4.841 0 40 IJAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(C)C)o2)cc1 222946739 KZVKNQNFNCKXKX-VXKWHMMOSA-N 435.549 4.757 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223183323 WKGQPAKABSOPMD-LJQANCHMSA-N 437.367 4.542 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223805771 IHNRDOIZWABOJV-NRFANRHFSA-N 436.596 4.973 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223856432 JXHBOZONFAHDCI-SFHVURJKSA-N 442.987 4.757 0 40 IJAB Cc1cccc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 224109733 LOEKKIJWAHHMAY-NRFANRHFSA-N 438.637 4.747 0 40 IJAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 224177540 IDTFASAOARNBNB-PKTZIBPZSA-N 440.528 4.748 0 40 IJAB CSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 224180257 ZRNPHPGKIHBVDI-UHFFFAOYSA-N 438.622 4.967 0 40 IJAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224408739 PKGKMIXHOBYPDP-PKTZIBPZSA-N 430.508 4.894 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 224631404 JDVXAPJERYSBQA-HSZRJFAPSA-N 426.626 4.975 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCC1CCCCC1)c1ccc(Oc2ccccc2)cc1 224707734 VSLPJAPXKBCTET-UHFFFAOYSA-N 444.597 4.722 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 224930675 YJSGKEKVGUVNRJ-RUZDIDTESA-N 432.539 4.533 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F 225218572 AKWIQTALVAUOOD-HSZRJFAPSA-N 428.523 4.764 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225422900 FUEIWZCZEISBOO-RTBURBONSA-N 447.044 4.948 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 225553199 PHFUOSVARWEFOC-INIZCTEOSA-N 436.980 4.654 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(C)c(C)c1 225635017 UGSJSPPOSKJFES-RUZDIDTESA-N 448.994 4.885 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1 225642434 ARWQDIWBCVCTSY-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)OC 225777203 RYOIQKWKWFRJLV-INIZCTEOSA-N 445.943 4.991 0 40 IJAB NC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226334059 MJPZFUMQZLKPSN-ZZXKWVIFSA-N 448.087 4.676 0 40 IJAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@@H]2C1)[C@H]1C[C@@H](C)[C@H](C(C)=O)[C@@]1(C)C[C@H]3OC(C)=O 253498704 MUKWHGGWGASXHY-BDOZJGICSA-N 432.601 4.954 0 40 IJAB biogenic CC(C)NC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1 257331447 XSWQZURHFDUSIX-UHFFFAOYSA-N 441.575 4.738 0 40 IJAB Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CN(C(=O)c3c(C(C)C)noc3C)CCO2)n1 257332981 XZNGWEMMPNUXAJ-QFIPXVFZSA-N 437.515 4.753 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1cc(Cl)cc(Cl)c1 408582854 YCTYZQYQSXTBIT-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)O)n[nH]1 408633525 ZHPXKXCZLCFTIA-UNOMPAQXSA-N 443.500 4.702 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(C)n1-c1ccccc1 409103048 ACUHPECDCNXAJE-UHFFFAOYSA-N 431.359 4.686 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 409265460 IMJYGBRHWPYPAX-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Nc2ccc3c4c(cccc24)CC3)CC1 510703854 SNUOEUDYTUVGRO-UHFFFAOYSA-N 443.503 4.550 0 40 IJAB O=S(=O)(NC[C@@H](O)c1ccc(-c2cccs2)s1)c1cccc(C(F)(F)F)c1 585147936 IWPUGMFSLUQGDA-CYBMUJFWSA-N 433.498 4.507 0 40 IJAB COc1cc([C@@H](C)NC(=O)NC[C@H](O)c2ccc(C(F)(F)F)cc2)cc2ccccc12 1256125121 PXHVKDVHQYMHAG-VLIAUNLRSA-N 432.442 4.961 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2ccc(F)cc2)c1C 676538 PTEZSIJPEQJGBV-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 931477 PLULIPNKFIKUQZ-WMZHIEFXSA-N 449.620 4.762 0 40 IJAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 1325922 NRXHZPGMTFOIGB-HSZRJFAPSA-N 448.636 4.828 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1 1336122 ONXDATFLNIXMMI-XMMPIXPASA-N 433.577 4.909 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12 2092303 PADFKGPTMQWRAX-INIZCTEOSA-N 437.920 4.854 0 40 IJAB biogenic Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1 2443782 YUQLAZKXJUHBQP-UHFFFAOYSA-N 431.521 4.975 0 40 IJAB CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1ccc(Br)cc1 3049316 YZCKRNONKKZHAI-UHFFFAOYSA-N 430.327 4.937 0 40 IJAB CC(C)CCOc1cccc(OCC(=O)Nc2ccc(I)cc2)c1 3197920 RGIGNVMIGZBPAN-UHFFFAOYSA-N 439.293 4.734 0 40 IJAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccccc3Br)n2)cc1C 3246843 PKSDMKYSIGMHNZ-UHFFFAOYSA-N 445.338 4.985 0 40 IJAB CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)s1 3349835 IMVFXAHQDXOLHY-NSHDSACASA-N 435.962 4.848 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)Cn3ncc(Cl)c(Cl)c3=O)cc2)cc1C 3412109 RSYXPPQUKOLRSA-UHFFFAOYSA-N 434.348 4.957 0 40 IJAB CCCOc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 7123311 SLNNDJQQGXWJKW-UHFFFAOYSA-N 426.553 4.708 0 40 IJAB Cc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(C)c3ccccc3)CC2=O)cc1 8845045 XYOIDYLEZWYZQK-HXUWFJFHSA-N 438.531 4.528 0 40 IJAB COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 8926534 OKIJOIZATXQXSQ-UHFFFAOYSA-N 432.885 4.903 0 40 IJAB COc1ccc(-c2csc(NC(=O)COC(=O)c3nc(-c4ccccc4)oc3C)n2)cc1 9129217 XTZGKEDJURFPQU-UHFFFAOYSA-N 449.488 4.578 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(CCC(C)C)C(=O)C(C)(C)CO2 9174286 KSRPFLDAQPDGJT-UHFFFAOYSA-N 448.560 4.733 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccccc2OC)cc1 9288285 LOGUFNLWRUEBAY-DEOSSOPVSA-N 440.503 4.981 0 40 IJAB Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)n1C1CC1 9378918 QRBUIPQOQGUETN-UHFFFAOYSA-N 439.507 4.661 0 40 IJAB Cc1cc(C)nc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)n1 9410484 STLIHIAUHSJICL-UHFFFAOYSA-N 436.972 4.745 0 40 IJAB COCCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1 9507323 QJSVKSAUPAXJIB-UHFFFAOYSA-N 430.961 4.674 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H](C)c3ccccc3)ccc2C)cc1 9545462 DGQKKYZRMFBZPO-GOSISDBHSA-N 438.549 4.937 0 40 IJAB Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)c(C)c1 9553402 VSIFVLPEFINXIY-UHFFFAOYSA-N 448.862 4.708 0 40 IJAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)[C@H]2c2cccs2)cc1 9602115 FOKFCRHEGSECSC-DVECYGJZSA-N 448.544 4.641 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 9712613 VNMGDNAMIBOAHI-UHFFFAOYSA-N 441.607 4.702 0 40 IJAB CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1ccccc1 9836649 PCDSXJBIOWVGGD-OAHLLOKOSA-N 437.594 4.886 0 40 IJAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1cccnc1SC(F)F 10660290 ZGLYMIYPZZYNIN-UHFFFAOYSA-N 448.520 4.609 0 40 IJAB Cc1cc(OCC(=O)N2CCC(NC(=O)c3ccccc3)CC2)c(C(C)C)cc1Cl 10776435 FXAHVUXARPETCV-UHFFFAOYSA-N 428.960 4.572 0 40 IJAB CCOc1ccc([C@H]2CCCN2C(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1 12540322 WHHAYMIXADWYDH-OAQYLSRUSA-N 432.549 4.922 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)CC)c2ccc(C)o2)c1 12874837 HXOHVAAUZAHQKJ-HXUWFJFHSA-N 440.569 4.695 0 40 IJAB O=C(CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccccc1Cl 12924671 ZNTWDERMOWJOCE-UHFFFAOYSA-N 427.888 4.946 0 40 IJAB Cc1cccc(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c1C 12924775 CLDGGDYOZNMGHK-UHFFFAOYSA-N 425.916 4.642 0 40 IJAB COc1ccc(-c2cc3ncn(CC(=O)N(Cc4ccccc4)C(C)C)c(=O)c3s2)cc1 12979711 LFHPZKZVXYHOLA-UHFFFAOYSA-N 447.560 4.571 0 40 IJAB CCOc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 13002127 XIAZZFJIUJQGDK-SFHVURJKSA-N 432.520 4.738 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCc2sccc2[C@@H]1c1cccs1 13008981 OZYXMOXYNYVHKD-LJQANCHMSA-N 442.635 4.880 0 40 IJAB Cc1ccc(-c2csc(NC(=O)[C@@H](CC(C)C)N3C(=O)c4ccccc4C3=O)n2)cc1 13017391 JOKZWPZCVFSKOU-HXUWFJFHSA-N 433.533 4.768 0 40 IJAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3cccc(F)c3)n(-c3ccccc3)n2)cc1 13075732 IARUKJCTOBQWDL-UHFFFAOYSA-N 429.451 4.782 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)nc2sc3c(=O)n(CCN4CCCCC4)cnc3c12 13655426 DLGOIHYNJBJRDX-UHFFFAOYSA-N 439.972 4.516 0 40 IJAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 13804997 UPRSMQUSRLYWHC-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1cccc2cccnc12 14222622 ICUYFSHROPUPDE-UHFFFAOYSA-N 426.929 4.551 0 40 IJAB Cc1ccc(OC[C@@H](O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(C)c1 14247281 BTZAIWATBOSCNA-CYBMUJFWSA-N 431.867 4.550 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1 16691919 CAESGFCDVUFISK-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB Cc1nn(C)c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1 17100658 BWBBESUKGBMYTC-UHFFFAOYSA-N 436.581 4.542 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@H](C)Oc3ccc(C)c(C)c3)C1)N2 19214147 PEMQDTJGQKLLKZ-IZZBFERCSA-N 446.542 4.505 0 40 IJAB COc1ccc(CN2CCC[C@@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1 19555090 JWGROBAGJQJLRC-PXDATVDWSA-N 433.527 4.613 0 40 IJAB Cc1cc(C)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c1 19639141 BSOZTNJHFHLYKO-HNNXBMFYSA-N 443.638 4.742 0 40 IJAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)NC4CCCCCCC4)ccc32)cc1 20766251 LEQBLABCRXDYEL-UHFFFAOYSA-N 440.609 4.979 0 40 IJAB CCn1cc(C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c(=O)c2cc(C(F)(F)F)ccc21 22237030 NPGPJRSDFKIXFT-ZDUSSCGKSA-N 448.441 4.548 0 40 IJAB Cc1ccccc1CC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 23119339 DWZIDGQWDCYGAY-UHFFFAOYSA-N 434.561 4.686 0 40 IJAB COc1cccc(NC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2Cl)c1 23709765 FCEDULRYRMHHFB-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1OCC 25986713 OTGPMKDIFJYUSO-UHFFFAOYSA-N 432.520 4.709 0 40 IJAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccsc3)no2)CC1 26132421 GQECYFKHUOEITQ-HXUWFJFHSA-N 443.544 4.886 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(C3CCCCC3)o2)c1 27719246 BEULZTJEAIWBLJ-SFHVURJKSA-N 431.558 4.590 0 40 IJAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2C)cc1OC 32574968 SXWORWSLFOEFDY-PXLXIMEGSA-N 430.504 4.730 0 40 IJAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(-n2cnnc2)c1 32646839 KPQLKHNLGUTFDT-AWEZNQCLSA-N 429.318 4.561 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)C3(c4ccccc4)CCCC3)n2)s1 32722425 QQNJPFGFYIMKIX-UHFFFAOYSA-N 425.579 4.958 0 40 IJAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@@H]3c3cccnc3)c2c1 36367188 HLHGNKDXPZERQB-SANMLTNESA-N 449.514 4.750 0 40 IJAB Cc1noc(C)c1CCC(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 36395316 RGVAMHLBNGYOEM-UHFFFAOYSA-N 444.000 4.950 0 40 IJAB O=C(Oc1ccc(Cl)c2cccnc12)c1cc2cc(Br)ccc2oc1=O 38711006 NLDVMOZPLSKMQY-UHFFFAOYSA-N 430.641 4.976 0 40 IJAB O=c1[nH]c(N2CCN(C3CCCCC3)CC2)nc2c(-c3ccc(Cl)cc3)csc12 44169350 DSJJOXHZKBQJCF-UHFFFAOYSA-N 428.989 4.760 0 40 IJAB Cc1ccc(CN(CCc2ccccc2)C(=O)[C@H]2CCCN(Cc3cccnc3)C2)s1 48374739 PMUPCIQLTFOQHO-DEOSSOPVSA-N 433.621 4.935 0 40 IJAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1)c1ccc(F)cc1 57486273 UOBOUUPBHOEJPO-UHFFFAOYSA-N 435.480 4.509 0 40 IJAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(C)C)c2=O)cc1C 57491308 YLBAIDGLLCVCCM-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc(F)c3F)cc2)c1C(F)(F)F 60139562 DULMRPBSBMSDJK-UHFFFAOYSA-N 439.340 4.598 0 40 IJAB CCCCc1noc(CN2CCC3(CC2)C[C@H]3c2nc(-c3cccc(Cl)c3)no2)n1 69655180 GXKXNMQYMGXTFX-KRWDZBQOSA-N 427.936 4.885 0 40 IJAB O=C(NCCc1csc(-c2ccccc2Cl)n1)[C@@H]1CCCC[C@H]1C(=O)N1CCCC1 95443907 SVGYZGBZAPFOMH-QZTJIDSGSA-N 446.016 4.551 0 40 IJAB Cc1ccc(-n2nc(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)c3c2CCC3)cc1 105932327 DTFULFUZQZLKIG-SFHVURJKSA-N 425.536 4.566 0 40 IJAB CC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](c2ccccc2C)[C@H]2CCC[C@@H](C)C2)c1C 107352362 WQRRTBKGNADZIP-NKNQFRNOSA-N 435.568 4.884 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)c(C)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742910 OGXDALAEDBIVLP-UWJYYQICSA-N 437.005 4.687 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223345177 IXYLSGHQDUGLKA-SANMLTNESA-N 444.531 4.602 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 223550207 KWIYPEKMASWLGT-ZIAGYGMSSA-N 443.396 4.588 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 223586787 JJYMCUYGCMDHSQ-QFIPXVFZSA-N 442.625 4.818 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223831748 ZMZNXWIJJACDPV-IBGZPJMESA-N 430.976 4.588 0 40 IJAB Cc1ccc(C(=O)NCc2cccc(F)c2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224101837 SGLHOGGBNNKOOA-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)c1 224544102 WDVSNJGWBJXCEY-BJKOFHAPSA-N 441.560 4.512 0 40 IJAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1C 224835784 FNYOGHQXTPZKJO-PKTZIBPZSA-N 436.581 4.714 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 224838283 KMEXBSKSIGETTB-INIZCTEOSA-N 437.367 4.624 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 225041676 RNWJMYWZKWNIFX-LEWJYISDSA-N 426.626 4.950 0 40 IJAB CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1 225620794 RUGHYINXCDKRME-UHFFFAOYSA-N 431.414 4.808 0 40 IJAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)CCCc2cn[nH]c2)N1c1cccc(C(F)(F)F)c1 257242548 IDBCZFVPKZSQOB-PMACEKPBSA-N 434.506 4.800 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 408678259 IADOAKAACGNUBI-UHFFFAOYSA-N 449.787 4.509 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 409003482 HJUDFNMQLVEERG-UHFFFAOYSA-N 438.952 4.750 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Br)c1O 409007250 OKUVLUNHVREXGI-ATVHPVEESA-N 448.338 4.832 0 40 IJAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O 409342194 AKKHDGHGYLCOKB-MOSHPQCFSA-N 434.473 4.630 0 40 IJAB O=C(c1ccncc1)N1CCCCCCCNCc2cc(NCC3CCOCC3)ccc21 643576496 MVCNSPIIWYTEGT-UHFFFAOYSA-N 436.600 4.621 0 40 IJAB O=C(N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1ccco1 725068 NCAABRXUPXTMRJ-INIZCTEOSA-N 442.755 4.846 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 871336 BWXKSXVVTWEKEQ-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB Cc1cc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)n(-c2ccccc2)n1 2360569 OMPHZOCFOCUCOI-UHFFFAOYSA-N 442.363 4.844 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(C)cc(C)c3)o2)c1 3427762 CEIXVJAJLNFXMK-UHFFFAOYSA-N 431.583 4.676 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(CC)cc1 8086138 URYGZPSZWQLYLL-UHFFFAOYSA-N 426.582 4.827 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)CN(C)C)sc2c1CC[C@@H](C(C)(C)C)C2 8667652 RICWSWDTYPSAFS-OAHLLOKOSA-N 443.613 4.660 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H](C)CCc4ccccc4)c(=O)c23)s1 8943349 BTXQHJJCQZNISP-OAHLLOKOSA-N 437.590 4.632 0 40 IJAB Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 9101950 LUVHZDMLEIJVDF-UHFFFAOYSA-N 440.475 4.806 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCS[C@H]1c1ccccc1F 9496263 LILDXKIMMIXFIG-IBGZPJMESA-N 446.598 4.847 0 40 IJAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1cccc(Cl)c1 10475629 INZIPEVFFZQPDV-UHFFFAOYSA-N 438.734 4.807 0 40 IJAB CC(C)CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 12137668 LTAGFHGPDYQHQU-UHFFFAOYSA-N 445.566 4.621 0 40 IJAB O=c1c2c(-c3cccs3)csc2nc(CN2CCOCC2)n1C/C=C/c1ccccc1 12614049 ZRZREGWMYUMEQR-XBXARRHUSA-N 449.601 4.732 0 40 IJAB COc1ccc(C2(CN(C)C(=O)C3(c4ccccc4)CCCC3)CCOCC2)cc1OC 12657018 BDPBXGFOZLKEAA-UHFFFAOYSA-N 437.580 4.722 0 40 IJAB biogenic Cc1nn(C)c2nc(C(C)C)cc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)c12 12733616 FLNPQTXDUZUALS-UHFFFAOYSA-N 434.540 4.714 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 12748767 WGZTVIKAPINYNE-QHCPKHFHSA-N 435.955 4.892 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)COCc3nc4ccccc4c(=O)[nH]3)cc2)c(C)c1 12794684 OMLFLXSVWBCPIB-UHFFFAOYSA-N 445.544 4.846 0 40 IJAB CC(C)N(C(=O)[C@@H](C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(C)C 12858434 MKELHYNYUIULOU-CYBMUJFWSA-N 433.574 4.917 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(C)c1 12868354 VHECADSDIVXKRC-GOSISDBHSA-N 428.583 4.601 0 40 IJAB O=S(=O)(N[C@@H](c1ccc(F)cc1)c1cccs1)c1ccc(Br)cc1 12881256 JZCDOIMORIFKKY-KRWDZBQOSA-N 426.332 4.718 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1 13100669 YPOFJLHQDJPOBA-UHFFFAOYSA-N 432.549 4.612 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccccc3F)[C@H]2c2ccccc2)cc1 13128212 ANWIAVXAQPMCTN-WIOPSUGQSA-N 432.495 4.635 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2ON1c1ccccc1 13759449 LSSSCLSZTSZTQM-SMIHKQSGSA-N 441.462 4.667 0 40 IJAB Cc1ccc(SCc2nn(CN3CCOCC3)c(=S)n2-c2cccc(C)c2)cc1 15303773 QFIJNLGLWYDVEZ-UHFFFAOYSA-N 426.611 4.602 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 15653795 CYRVNCVYEDDKKT-UHFFFAOYSA-N 446.878 4.704 0 40 IJAB COc1ccc(/N=c2\ss/c(=N\C(=O)c3ccccc3)n2-c2ccc(OC)cc2)cc1 16216072 VHXXRZNBTXBLBK-HKOLQMFGSA-N 449.557 4.591 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1 16362296 JMNKWTLECLTWDX-UHFFFAOYSA-N 444.597 4.747 0 40 IJAB O=C(c1cccs1)N1CCCc2cc(NS(=O)(=O)c3ccccc3Cl)ccc21 17177989 PDIDKBGNTMCYNA-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB Cc1ccc2c(CC(=O)N3CC[C@H]4[C@H]3CCCCC(=O)N4Cc3ccccc3F)coc2c1 19713793 IZOXNBOHCNFCRB-RPWUZVMVSA-N 448.538 4.995 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCC2)nc2c1CC(=O)N2CCCc1ccccc1 19739723 ONUIVSDPPNHYBU-QHCPKHFHSA-N 446.595 4.551 0 40 IJAB COc1ccc(CNC(=O)c2cnc(C)nc2[C@H]2CCCCN2Cc2ccccc2C)cc1 19767067 IAWGMMUZHDKWLT-RUZDIDTESA-N 444.579 4.759 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(Cc2ccsc2)CC1 22811000 ZDHQJQXZRIKWRC-XMMPIXPASA-N 435.593 4.563 0 40 IJAB COc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1OC 24729556 XVECHWXWYJCPIK-QFIPXVFZSA-N 429.520 4.613 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1coc(-c2cccs2)n1 26064958 CIJQDOPQVVNSHJ-UHFFFAOYSA-N 432.914 4.515 0 40 IJAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1Cc1cccnc1 27061459 JGWDUXYOWFZLMU-XMMPIXPASA-N 430.508 4.848 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)N[C@H]1CCCc2ccccc21 27936563 AMCAPUZDMORIIU-RISCZKNCSA-N 430.268 4.728 0 40 IJAB COc1ccc2c(C)c(CCC(=O)Nc3cccc(OCc4ccccn4)c3)c(=O)oc2c1 31453837 CFFBJRMPCQGBNI-UHFFFAOYSA-N 444.487 4.655 0 40 IJAB COc1cccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OC(C)C 32087753 HHRDBIGSYPCVCQ-AWEZNQCLSA-N 427.892 4.544 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1c2ccnn2[C@@H](C(F)(F)F)C[C@H]1C1CC1 36613810 SBYXPHWQQAFCJT-DZGCQCFKSA-N 434.245 4.888 0 40 IJAB Cc1ccc(-n2nnc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2-c2cccnc2)cc1 38487490 QFEDMGKEEXMIBT-UHFFFAOYSA-N 437.425 4.587 0 40 IJAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1)c1ccc2ccccc2n1 40050319 LDSVSXDHKMBICA-UHFFFAOYSA-N 435.527 4.954 0 40 IJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 40104028 ZFBFWXQPWUNRQO-HNNXBMFYSA-N 429.542 4.735 0 40 IJAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c(OC)c1 46079007 HRMGPUQHBQJAKP-UHFFFAOYSA-N 434.467 4.688 0 40 IJAB Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5nsnc5c4)c3)nc2c1 57315890 BNOHIKRIVUWSTQ-UHFFFAOYSA-N 445.529 4.935 0 40 IJAB CC(C)CC(=O)NC(=S)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12 59294479 NLBFYEZKVRGSLM-UHFFFAOYSA-N 426.007 4.942 0 40 IJAB O=C(Nc1ccc(NC(=O)N(C[C@H](O)c2ccccc2)C2CC2)cc1Cl)c1ccco1 72313610 XHQNDARVAINQLY-FQEVSTJZSA-N 439.899 4.915 0 40 IJAB O=C(N[C@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1ccccc1 72341446 GVPAEGKKXZWRBM-NQIIRXRSSA-N 427.520 4.805 0 40 IJAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)C[C@@H]1OCCc2ccccc21)OCCO3 79356657 SPLVUFNKYLECKN-MBSDFSHPSA-N 433.548 4.877 0 40 IJAB Cc1cnn([C@@H]2CCN(Cc3ccccc3)C2)c1NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F 89702551 KAYDJACMHYIYFE-NRSPTQNISA-N 436.506 4.659 0 40 IJAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1Cc1ccccc1 96316604 FLZQMQNJFHDFPB-VSKRKVRLSA-N 436.870 4.526 0 40 IJAB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)N2CCOCC2)cc1OC 98003014 PUSSOYRINYRLSO-MNDPQUGUSA-N 444.531 4.601 0 40 IJAB CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 102758935 GHKRNQYQZXZPOV-DSNGMDLFSA-N 442.515 4.917 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 223026578 ZXAFCGOWGYGQCZ-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2C)o1 223029231 CIDOAPHDWBUVKP-RTWAWAEBSA-N 427.957 4.922 0 40 IJAB COc1cccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223050243 BLBIHUSHUNSYOR-IBGZPJMESA-N 442.625 4.651 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223059913 RXCNQKRKTOUPGS-RTBURBONSA-N 430.976 4.668 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223064725 GFULXTQKRXUZPD-XXBNENTESA-N 442.625 4.604 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1 223473299 KRVGKQNAHZGVGK-FQEVSTJZSA-N 430.614 4.777 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccccc1OC)c1ccccc1 223547971 WVVDGVNJSQZUSK-SANMLTNESA-N 446.547 4.500 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223906310 ORTQCNFNGDLWGH-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 224016307 WYNUDHJACAIURH-IBGZPJMESA-N 440.609 4.654 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1ccccc1CN1CCCCC1 224828827 IBCSYNHCELWGNZ-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225289058 BMNSQCQXXHXYGP-SANMLTNESA-N 446.566 4.925 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1Cc1ccccc1 225534842 WOEBMUSLYSWWKZ-UHFFFAOYSA-N 444.491 4.926 0 40 IJAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)CC1 225573989 CNYAEQKDYSUGQS-UHFFFAOYSA-N 440.559 4.623 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225667561 KGFVSZHVIZYCRA-QGZVFWFLSA-N 449.016 4.773 0 40 IJAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3)n2)C1 225928118 XSPQHMXMOYGVBM-LJQANCHMSA-N 438.645 4.580 0 40 IJAB CC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)CO[C@H]1c3ccccc3CC(C)(C)[C@@H]1C2 257307460 SYSIAVDMRWKCLF-OFNKIYASSA-N 427.585 4.846 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 408679094 IHFHEKMUTHVJKT-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408694551 JNWPHEUPPJCOTF-HXUWFJFHSA-N 446.475 4.562 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1 409028228 JSLZTISMCRCUHM-UHFFFAOYSA-N 432.973 4.542 0 40 IJAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(C(C)C)cc1 409061329 ZFYSGGQGSSEONP-UNOMPAQXSA-N 428.941 4.611 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccncc2)c1 409098427 OUXVTFCXSPDYTA-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(Cl)ccc4C)n3C)oc12 409345938 MENSPNVJUPLSBR-UHFFFAOYSA-N 442.928 4.930 0 40 IJAB O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1csc(-c2c(F)cccc2F)n1 523872832 WLLGOFRJYRERQP-UHFFFAOYSA-N 442.491 4.646 0 40 IJAB O=C(Cc1cccc(F)c1)N[C@@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21 585105620 FPILDHWAURMEHX-RUZDIDTESA-N 429.539 4.558 0 40 IJAB CC(C)(CNC(=O)c1cccnc1Oc1ccc(Br)cc1)c1ccncc1 678173834 PTZVJUFBFNZSMY-UHFFFAOYSA-N 426.314 4.739 0 40 IJAB COc1ccc(-c2[nH]c(-c3ccnc4ccccc34)nc2-c2oc(C)cc(=O)c2O)cc1 1547138842 UOJUMHMHVAMHSB-UHFFFAOYSA-N 425.444 4.935 0 40 IJAB biogenic Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3sc(C)c(C)c3c2=O)cc1 898983 VNPAVTQSQITZKQ-UHFFFAOYSA-N 449.601 4.781 0 40 IJAB Cc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(Br)c1 951163 CXNQYRYNIDBMHC-UHFFFAOYSA-N 435.277 4.810 0 40 IJAB Cc1cc(C)nc(SC2=C(Nc3ccc(C)c(C)c3)C(=O)N(Cc3ccccc3)C2=O)n1 959900 CHJSEISRIUCLIA-UHFFFAOYSA-N 444.560 4.695 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(F)c1 1378399 NITNWLCLATWBQK-LJQANCHMSA-N 444.557 4.576 0 40 IJAB CCOC(=O)c1c(COc2ccc(OC)cc2)n(C)c2cc(Br)c(OC)cc12 1443818 FQVQPUHREISGDE-UHFFFAOYSA-N 448.313 4.714 0 40 IJAB COc1ccc(-c2nc(SCC(=O)O)n(-c3ccccn3)c2-c2ccc(OC)cc2)cc1 1565424 AAOMTCRNGRTIQQ-UHFFFAOYSA-N 447.516 4.795 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)n(-c3ccccc3)nc(C)c2=O)cc1 2229806 NPFFYPOBAKCZHP-UHFFFAOYSA-N 429.451 4.608 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccccc1 2342331 JPKWAEYEBMLSKA-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(C)c2)cc1 2420646 TWSUTIJOHNHQHN-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 6552376 ZSUKOYLQVRTNHY-UHFFFAOYSA-N 430.430 4.707 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3)c3ccccc32)cc1C 8590376 ABRIUFSKYLHWEL-UHFFFAOYSA-N 432.545 4.871 0 40 IJAB CCc1cccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccccc2F)c2ccccc23)c1 8594898 DSRFLTQSBPMIRC-RUZDIDTESA-N 432.520 4.868 0 40 IJAB CCN(CC)Cc1nc(SCc2nc3ccsc3c(=O)[nH]2)c2c(C)c(C)sc2n1 8920253 XNACOOOZXCQYPQ-UHFFFAOYSA-N 445.639 4.740 0 40 IJAB Cc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1NC(=O)c1ccco1 8982236 DGOJYYOGVWAQIV-UHFFFAOYSA-N 440.883 4.585 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2sccc23)cc1 9116906 PHGUINFRXCROFW-UHFFFAOYSA-N 441.582 4.615 0 40 IJAB COc1ccc(NC(=O)C2CCC2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 9376737 MZUDLHTUPXZGNA-UHFFFAOYSA-N 429.325 4.541 0 40 IJAB CCCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O 9398900 XOIREDQSQGNDDA-UONOGXRCSA-N 447.963 4.957 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1 9502777 JKGGFVABTBFVOC-IBGZPJMESA-N 445.592 4.917 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Cl)cc1 9667993 IJAZJKJCYWUICG-UHFFFAOYSA-N 430.913 4.537 0 40 IJAB COc1ccc(CN2CCC(Nc3ccc(Br)cc3)CC2)c(OC)c1OC 10060501 YFLANWGTIJEYND-UHFFFAOYSA-N 435.362 4.551 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccc1)c1nc2c(F)cccc2s1 10187503 OFKKRTRCXOMVEI-UHFFFAOYSA-N 440.521 4.686 0 40 IJAB COc1ccc(N(CCCC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)cc1Cl 10337124 PJJFQWRZHKTJJW-UHFFFAOYSA-N 446.956 4.687 0 40 IJAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2)CC1=O 10462088 SXAGUFPCCRFUIM-HNNXBMFYSA-N 448.350 4.833 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCc3ccccc32)cc1)c1cccc(Cl)c1 10688481 KLSRQHVEHTUIPE-UHFFFAOYSA-N 440.952 4.509 0 40 IJAB COc1ccccc1NC(=O)c1nn(-c2ccc(F)cc2)cc1OCc1ccc(F)cc1 11694456 VWLDZOAMRFHDEO-UHFFFAOYSA-N 435.430 4.990 0 40 IJAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1CCC(C)CC1 12112444 NOGRQKMORFTULF-UHFFFAOYSA-N 430.570 4.661 0 40 IJAB CCc1nnc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)s1 12640004 ANJBSRRYDXWHOX-UHFFFAOYSA-N 433.628 4.838 0 40 IJAB COc1ccc(-c2noc(CCCCCNC(=O)COc3ccc(Cl)cc3C)n2)cc1 12893884 CZLLTYHNHCKFBO-UHFFFAOYSA-N 443.931 4.615 0 40 IJAB CC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)nc1C 13028590 BTLZEQCYMQAFDT-QFBILLFUSA-N 439.562 4.757 0 40 IJAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1=O 14083569 SGGLHCIGQDZJHU-MISYRCLQSA-N 433.577 4.612 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 14505710 DZNFYIMAEQIQTL-UHFFFAOYSA-N 439.562 4.732 0 40 IJAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nccc(C)n2)cc1 14608014 JRNUYATWWKTEHG-JOCHJYFZSA-N 445.548 4.622 0 40 IJAB CCc1cc(I)ccc1NC(=O)c1cccc(Br)c1 16161272 RXARRYPXYVXKFJ-UHFFFAOYSA-N 430.083 4.868 0 40 IJAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1cc(F)ccc1F 16838838 MVCUIOQDDUOONT-UHFFFAOYSA-N 444.507 4.603 0 40 IJAB CC(C)(C)c1cc2nccc([C@@H]3CCCN3C(=O)CCc3nc4ccccc4s3)n2n1 19084304 VAYOSBPDCLPELQ-KRWDZBQOSA-N 433.581 4.933 0 40 IJAB CCN1CCN(C(=O)c2ccccc2)C[C@H](Cc2ccccc2-c2ccccc2OC)C1=O 19527689 MJSIVUFFCXWDDL-QHCPKHFHSA-N 442.559 4.525 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC(c2nc(N(C)C)ncc2-c2cccc(F)c2)CC1 19695280 UOBPIBPFRSFIIL-UHFFFAOYSA-N 448.542 4.686 0 40 IJAB CC(C)CNC(=O)c1cc([C@H]2CCN(C(=O)CCc3ccccc3F)C2)nc2ccccc12 19756919 WAYCJKUVKKTBAX-FQEVSTJZSA-N 447.554 4.708 0 40 IJAB Cc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccccc2)cc1Cl 20234692 LYXPOZFZTPAARW-UHFFFAOYSA-N 437.005 4.641 0 40 IJAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc2c(c1)CCCC2 20554783 TWDWXBNSAVPWRO-UHFFFAOYSA-N 448.592 4.814 0 40 IJAB COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 20729175 CLZVNCMYNAXIBG-MRXNPFEDSA-N 430.386 4.749 0 40 IJAB CCOc1cccc2c(C)nc(Nc3nc(C)c(Cc4ccc(Cl)cc4)c(=O)[nH]3)nc12 20797914 DMMDNQLSLYQMGB-UHFFFAOYSA-N 435.915 4.716 0 40 IJAB COc1cc(CNC2CCCCCCC2)ccc1OCc1nnnn1-c1ccc(C)cc1 22108333 FYSVUXQZRIJNBP-UHFFFAOYSA-N 435.572 4.761 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc2cc(Br)ccc2c1 23883406 XHYQRKSEPIPXOY-CQSZACIVSA-N 439.309 4.745 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc(NC(=O)[C@H]2CCCO2)c1 25057403 NEFVJENMJQTFIQ-DHIUTWEWSA-N 434.923 4.977 0 40 IJAB COc1ccccc1NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Br 28402986 KSDNEMOIQQPBGI-UHFFFAOYSA-N 448.317 4.931 0 40 IJAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Br)cc1F 32781199 OVODITSCCKSELC-UHFFFAOYSA-N 425.729 4.636 0 40 IJAB O=C(COc1ccccc1-c1noc(COc2ccc(Cl)cc2)n1)N1CCCCCC1 33325291 QGNVLWOHAYVUBT-UHFFFAOYSA-N 441.915 4.750 0 40 IJAB COc1cccc(CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)c1 45924530 DAGGSVSYSMRXBG-UHFFFAOYSA-N 440.575 4.516 0 40 IJAB COc1ccc(-c2nc(CSCC(=O)N3CCc4ccccc43)cs2)cc1OC 58159140 XHXODHFTPQFMJD-UHFFFAOYSA-N 426.563 4.650 0 40 IJAB O=C(NCCCN1CCCCCC1=O)c1ccccc1-c1ncc(-c2ccccc2F)o1 58637260 DJAZLSVEHRFRLI-UHFFFAOYSA-N 435.499 4.670 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2N(C)C(=O)c2ccc(Br)o2)c(C)c1 59893458 CTTKSKRFCLMBMN-UHFFFAOYSA-N 441.325 4.866 0 40 IJAB CC(C)NC(=O)c1ccc(Cl)c(NC(=O)[C@]2(C)CCCCN2C(=O)c2ccccc2)c1 96006701 CIMAMRJWKSIHGU-DEOSSOPVSA-N 441.959 4.502 0 40 IJAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(Cl)cc1 102800956 CFQMZJGTRPLWLR-WZYRSQIMSA-N 448.950 4.598 0 40 IJAB CC[C@H](C)[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccccc3C)N2C1=O 106420261 LLPOBLKABNUVSC-YYFZDKIDSA-N 434.565 4.760 0 40 IJAB Cc1ccc(N2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1 219855048 JOKFIUKRSWCTOY-UHFFFAOYSA-N 427.548 4.780 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 222733889 BYQGXQIYNQNQCJ-HNNXBMFYSA-N 439.408 4.947 0 40 IJAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223507467 QMVMLUKLPYYKSX-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)o1 223632685 AXTPRYSKISUKFU-RTWAWAEBSA-N 427.957 4.658 0 40 IJAB C[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779627 XWYJULNROKQCQL-GOSISDBHSA-N 446.613 4.964 0 40 IJAB CC1(C)C[C@H](NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c2ccccc2O1 223797884 AYYANCYTOUIBRN-LDVBQKTRSA-N 432.545 4.938 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)cc2)cc1 223986242 UYWOPRHXXIUZNL-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3c(C)cc(C)cc3C)ccc2C)cc1 224060562 IOSXVFGNKOICIB-UHFFFAOYSA-N 438.549 4.982 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c1 224176366 ZWSUUNYECPVGJC-UHFFFAOYSA-N 442.512 4.690 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 224206179 KTZIMOHTJUZLFP-UHFFFAOYSA-N 438.549 4.780 0 40 IJAB COc1ccc(OC)c(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)c1 224887233 YUXAEXIJDDBVEY-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225014512 BFPOAFCFSDSOPH-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB O=C(CCc1cccc(OCc2ccccc2)c1)N1CC[C@H](N2CCc3ccccc3C2)C1 225685530 SUUVJPBPZBWUCW-MHZLTWQESA-N 440.587 4.857 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C(C)C 225690678 QXZQCFNRACIFNU-DNQXCXABSA-N 447.608 4.774 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1 226008755 JPRIVUIJAHUHNY-KDURUIRLSA-N 444.693 4.958 0 40 IJAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCC[C@H]3c3cccs3)C2=O)cc1C 245237509 LKAXNIXBZBZXJO-BKMJKUGQSA-N 445.588 4.955 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3nccc4ccccc34)C2)o1 257210603 BVIIVUQLTALJTN-FQEVSTJZSA-N 427.504 4.842 0 40 IJAB Cc1onc(C(C)C)c1C(=O)NC[C@H]1CC[C@H](c2c(C(N)=O)sc3ncccc32)CC1 257262143 LKGRLUDXKUYEFR-SHTZXODSSA-N 440.569 4.519 0 40 IJAB CC(C)(Nc1ccccc1F)C(=O)N1CCC(c2cccc(Nc3ccccn3)n2)CC1 257286732 PMUHTRZBVBMMMR-UHFFFAOYSA-N 433.531 4.956 0 40 IJAB NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2F)CC1 257336213 YNOSKOZRHAHHGZ-WKILWMFISA-N 440.540 4.608 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1ccc(C)cc1 408562199 XYABGODMTGHKIH-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB Cc1cc(C)cc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)c1 409085650 FCPLOWKAUQUNNU-XPIZARPCSA-N 426.479 4.594 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1C 409354069 XPJRMCLVBHNJSQ-LICLKQGHSA-N 445.338 4.741 0 40 IJAB Cc1cc(-n2nc3cc(Cl)c(N)c(Br)c3n2)c(C)cc1Br 575414825 UOJJPBROOFPVKQ-UHFFFAOYSA-N 430.531 4.798 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@H](c1cnn(C(C)C)c1)c1cn(CCC(C)C)c3cccc(c13)N2 604404524 IGPOGGPDOFMHSB-HSZRJFAPSA-N 445.567 4.665 0 40 IJAB biogenic CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCCN2CCCO[C@@H](C)C2)c(C(C)C)c1 1189136920 JQOIOWRMEAOIAK-FQEVSTJZSA-N 438.678 4.836 0 40 IJAB O=C1C[C@@H]2CCN(C(=O)c3ccccc3)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646190 DCVOLTGPEFLQJE-IRXDYDNUSA-N 432.442 4.595 0 40 IJAB O[C@H]1CCN(Cc2cc3ccccc3o2)CCCCCc2cc(Cl)ccc2OC[C@H]1O 1615162207 ULTCWCJVQNQIKS-XZOQPEGZSA-N 443.971 4.806 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1 650855 ZPWQCRJTUWIUEI-UHFFFAOYSA-N 443.576 4.876 0 40 IJAB CSc1nnc2c(n1)O[C@H](c1ccc(C(F)(F)F)cc1)N(C(C)=O)c1ccccc1-2 684873 VGMZNZXPWNVPJE-GOSISDBHSA-N 432.427 4.723 0 40 IJAB COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc1Br 822533 JEVCBZYMKARGES-MRXNPFEDSA-N 431.315 4.535 0 40 IJAB CCc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4c(C)cc(C)cc34)n2C)cc1 881611 MTIXWYHSDKHMQN-UHFFFAOYSA-N 434.565 4.707 0 40 IJAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2)n1Cc1ccco1 915790 NQONHOHJLPTHPO-MRXNPFEDSA-N 434.521 4.714 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c3c(cccc13)CC2 990058 OSSLGMABIVWQDG-GDLZYMKVSA-N 433.507 4.946 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1 1223761 TXZUUIXFDPZPAY-UHFFFAOYSA-N 430.533 4.738 0 40 IJAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c1C 3355572 SYKREAJKKUUPHP-KRWDZBQOSA-N 433.504 4.976 0 40 IJAB COc1ccc(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)cc1OC 3476537 DAZUKMTYQKFLIE-UHFFFAOYSA-N 440.879 4.976 0 40 IJAB CCOCCCNC(=S)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 4160759 UTUVXPVTTWFCHH-UHFFFAOYSA-N 429.630 4.526 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1 8187981 XXJOKJNGVVUGHP-NRFANRHFSA-N 433.596 4.795 0 40 IJAB O=C(CCC(=O)c1ccc(Cl)s1)Nc1cccc(-c2nnc3n2CCCCC3)c1 8728316 ZEWFTUPAEPBJAT-UHFFFAOYSA-N 428.945 4.988 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8790715 SOWNFUYKOJOTFG-OTGIWPJISA-N 449.554 4.775 0 40 IJAB biogenic Cc1cc(=O)c(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)nn1-c1ccc(Cl)cc1 8883054 NKFLGFHKRBOHTK-UHFFFAOYSA-N 440.233 4.701 0 40 IJAB O=S(=O)(c1cccc(Br)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 8942543 BBKPQVXAEHQWRT-ZDUSSCGKSA-N 437.384 4.627 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 9064905 LYPZSOFHZMNEQR-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)c1 9223389 HUAUBAPFLIEQPW-UHFFFAOYSA-N 438.480 4.742 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1O 9234201 KKNAKTRLAQUTGF-LICLKQGHSA-N 434.311 4.790 0 40 IJAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12 9329601 RKBKVZFHEMAEOR-FQEVSTJZSA-N 430.335 4.876 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N=C(Nc2ccc(F)c(Cl)c2)S1 9353072 HTDSFEUDORTJRO-OAHLLOKOSA-N 442.299 4.580 0 40 IJAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3)C2)cc1 9382171 AYMUROKYWKVTKD-FQEVSTJZSA-N 439.562 4.501 0 40 IJAB O=S(=O)(c1cccs1)N1CCC[C@@H]1c1nc2ccccc2n1Cc1ccccc1F 9421068 YBEXNRGKGWNRHP-HXUWFJFHSA-N 441.553 4.811 0 40 IJAB COc1ccc(-c2nc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cs2)cc1OC 9530860 CLWYKKUCJKWJQG-UHFFFAOYSA-N 438.427 4.907 0 40 IJAB O=C(CSc1ccccc1C(=O)OCC(=O)c1cccs1)NC1CCCCCC1 9540471 YCCXYUMHLMJBAI-UHFFFAOYSA-N 431.579 4.719 0 40 IJAB CN(C)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1 9573664 JJJVHTFYVHQINA-UHFFFAOYSA-N 429.933 4.688 0 40 IJAB COC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9581974 BFMOBEVHFGGSLX-AREMUKBSSA-N 440.499 4.952 0 40 IJAB COc1ccc(NC(=O)Cc2csc3nc(-c4ccc(Cl)cc4)cn23)c(OC)c1 9713962 PQQYPNOEQSZUSD-UHFFFAOYSA-N 427.913 4.915 0 40 IJAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N3CCCCCC3)nnc2-c2ccncc2)cc1C 9846811 DIIWLWBYGMJCDQ-IBGZPJMESA-N 435.597 4.829 0 40 IJAB O=C(Oc1cccc2cccnc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9849138 IKGUFEPZFXOBPG-UHFFFAOYSA-N 444.940 4.672 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1 10026507 LYHKPHWBJDNTBN-UHFFFAOYSA-N 444.535 4.532 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 10119418 UWGBRUONJDKASA-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB O=C(CSc1nc(CC2CCCC2)n[nH]1)N[C@@H](c1ccc(F)cc1)c1cccs1 11886231 CORRKBXMZLGAJO-FQEVSTJZSA-N 430.574 4.736 0 40 IJAB CN(C)CCCOc1ccccc1CN1CCC(c2nc3ccc(F)cc3cc2N)CC1 12087932 CNWHMUXKCAFUSL-UHFFFAOYSA-N 436.575 4.666 0 40 IJAB COc1cc([C@H]2c3cccn3CCN2C(=O)Nc2cccc(Cl)c2)cc(OC)c1OC 12344735 LOAAIGOZKRMIOQ-NRFANRHFSA-N 441.915 4.804 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2[C@@H]1c1ccc(C(C)C)cc1 12551000 HPUAUIURIPMVEX-JOCHJYFZSA-N 432.524 4.547 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)c(Cl)c2)[C@@H](c2ccc(Br)cc2)NC(=O)N1 12564112 ZZUDZZWXJRZEIY-QGZVFWFLSA-N 434.721 4.678 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c1 12578043 IYMIPCSRBTYJNZ-UHFFFAOYSA-N 429.520 4.555 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2CC(C)C)c1 12627526 ALKSDDRWGBDCCR-UHFFFAOYSA-N 438.597 4.905 0 40 IJAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCC[C@H]2CCCC[C@H]21 12632071 KVDNXVPVWDYUCH-TZIWHRDSSA-N 439.629 4.531 0 40 IJAB CCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2scc(-c3ccccc3)c2c1=O 12788467 DKJYJQQTHVKWJZ-CQSZACIVSA-N 439.562 4.535 0 40 IJAB CSCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)o1 12936443 YBRKFEOAHKWPSF-LBPRGKRZSA-N 436.609 4.526 0 40 IJAB CCCCc1noc([C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2C[C@H]2CCCO2)n1 13009272 XPXWEDDEEOVCKO-CRAIPNDOSA-N 443.573 4.712 0 40 IJAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 13049409 KSKYOPKRFQGZQK-UHFFFAOYSA-N 431.414 4.892 0 40 IJAB Cc1ccc(-c2n[nH]c(SCc3nnc(-c4ccc(Br)cc4)o3)n2)cc1 13113232 VLBFNEGWFGPWPH-UHFFFAOYSA-N 428.315 4.885 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1 13512158 JIQXSKRWMHMIHA-UHFFFAOYSA-N 438.509 4.536 0 40 IJAB COc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)cc1OC 13548553 ISKCAVXKCFWNGU-UHFFFAOYSA-N 445.471 4.803 0 40 IJAB biogenic CCOc1ccccc1NC(=O)CSc1nnc(COc2cc(C)ccc2C)n1CC 14117554 PKKNBKSJGNPUNU-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB Cc1nc(CSc2ccc(C(=O)OCC(=O)N3CCc4sccc4C3)cc2)cs1 14199409 IPMPDRLEPBNJNZ-UHFFFAOYSA-N 444.603 4.547 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(-c2ccc(Cl)cc2)o1 15367487 PSTCAVMJLGHAEM-MRXNPFEDSA-N 437.927 4.796 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](c2nnc(-c3ccccc3)o2)c2ccccc2Cl)cc1 16310301 VFWMAHDZWYWTIC-HXUWFJFHSA-N 439.924 4.766 0 40 IJAB COc1ccc(CNc2oc(Cc3ccc(Cl)cc3)nc2P(=O)(OC)OC)cc1 16752750 HPRXGMTUCBZANI-UHFFFAOYSA-N 436.832 4.651 0 40 IJAB C[C@H](OC(=O)[C@H](C)Sc1ccccc1)C(=O)Nc1ccc(Br)cc1F 16931046 SKPFGARUFCSHDX-RYUDHWBXSA-N 426.307 4.639 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1 17042137 QFLBBGBHFBXRIG-UHFFFAOYSA-N 430.533 4.766 0 40 IJAB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)c(C(=O)OC)c1C 17099308 PTVDHDSCRKYYMI-VAWYXSNFSA-N 434.945 4.630 0 40 IJAB Oc1nc(-c2ccncc2)nc2c1CCN(Cc1ccc(OCc3ccccc3F)cc1)C2 19349612 NJXGFFMNWZJROG-UHFFFAOYSA-N 442.494 4.521 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)s2)cc1 19618643 AUXSUWPLOFWOOD-HNNXBMFYSA-N 438.505 4.514 0 40 IJAB COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CCCCN2C(=O)c2cccc(OC)c2)cc1 19694418 IHUYMCWTNGYCCG-HSZRJFAPSA-N 446.551 4.594 0 40 IJAB Cc1cc(C)cc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 19947375 MDGOXTFOEBDPGP-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2 20445833 OERDQORNCQQOCY-UXHICEINSA-N 441.988 4.899 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1 21548914 XOLHZBHJWPZGSI-UHFFFAOYSA-N 437.750 4.927 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2ccc(C)cc2)no1)C(C)(C)C 22256606 JCKPFWSXIYUMKH-UHFFFAOYSA-N 449.960 4.696 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccc1 22429424 IKWJZYIYLXZUHX-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB COc1ccc(Cl)cc1CSc1nnc(CN2CCCC2)n1Cc1ccccc1 24083562 OLNQYRMLLDXJIH-UHFFFAOYSA-N 428.989 4.877 0 40 IJAB CCCCc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 27832707 VMLWRUVWVQFACC-UHFFFAOYSA-N 438.334 4.761 0 40 IJAB CCCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209182 KBWLCGXJBPXGSG-UHFFFAOYSA-N 434.558 4.786 0 40 IJAB CSc1ncc(Cl)c(C(=O)NC[C@@H](c2ccc(C(C)(C)C)cc2)N2CCCC2)n1 28289239 SCJRDWXKOOQOBC-SFHVURJKSA-N 433.021 4.716 0 40 IJAB COc1cc(C(=O)N(Cc2ccc(F)cc2Cl)c2ccccn2)cc(OC)c1OC 28291456 KYKHRPDBYGELSK-UHFFFAOYSA-N 430.863 4.747 0 40 IJAB Cc1nc2cc(C(=O)N(C)[C@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2n1-c1ccccc1 29819457 GVIUHLQJDFQPAX-QGZVFWFLSA-N 447.560 4.571 0 40 IJAB CCOc1ccc(-c2nc(CSCC(=O)NCCc3ccc(F)cc3)cs2)cc1 31412518 NARKXRLVOYXICZ-UHFFFAOYSA-N 430.570 4.940 0 40 IJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 35031397 CBPUGUZUVRCAPA-TWHAJKEOSA-N 442.566 4.666 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1 39751494 VMJQMJCMBIFMGT-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB COc1cc([C@@H](C)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC1CCCC1 57616267 KNLIJVDEAHBZRY-OAHLLOKOSA-N 429.513 4.533 0 40 IJAB C[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccc2O)CC1 58123643 NRENEBHZGDGMTM-GFCCVEGCSA-N 428.747 4.502 0 40 IJAB CCn1nc(C)c2nc(SCc3cccc(OC)c3)n(Cc3ccc(C)cc3)c(=O)c21 64817171 UEHWUBMKLQHEGJ-UHFFFAOYSA-N 434.565 4.579 0 40 IJAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)N1Cc2ccccc2-c2ccccc2C1 69950920 LGQINFNKHNLSMQ-FQEVSTJZSA-N 441.575 4.717 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1)C1CCC1 72330590 STTHLGGGRBVDEF-UGKGYDQZSA-N 431.502 4.970 0 40 IJAB CCOCc1ccc(C(=O)N2CCC[C@@H]2c2cccc(Nc3nnc(CC)s3)n2)cc1 72375578 PCZIVPSWKNQYQD-LJQANCHMSA-N 437.569 4.753 0 40 IJAB CC(C)Oc1cccc(CN2CCC[C@H]([C@H](NC(=O)c3ccccn3)c3ccccn3)C2)c1 72398670 PAXPZFAIOXDMHG-NVQXNPDNSA-N 444.579 4.647 0 40 IJAB CCCn1ccc2ccc(NC(=O)N(C)[C@H]3CS(=O)(=O)c4ccc(Cl)cc43)cc21 95942670 HOFOLILEPXEWKA-IBGZPJMESA-N 431.945 4.697 0 40 IJAB C[C@H]1CCCN(Cc2ccc(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)cc2)C1 219242221 AVCVIMFBXBPEEZ-KRWDZBQOSA-N 438.959 4.894 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1 223128742 ZIYVFJCVGIMNQA-DEOSSOPVSA-N 449.982 4.791 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223245261 LOIYQNNTFKJQNX-HFJWLAOPSA-N 446.572 4.960 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1-c1nccs1 223451294 MSUYWCIKRULVLA-RTWAWAEBSA-N 446.605 4.513 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 223653669 IGGBCTZARCIEIG-HFZDXXHNSA-N 446.566 4.923 0 40 IJAB Cc1nc(NC(=S)NCCCc2ccccc2)c(Br)cc1Br 223960911 JLFSIRKTJUVJNI-UHFFFAOYSA-N 443.208 4.834 0 40 IJAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(C)cc1 224127013 JVEXUXKECRQCCV-UHFFFAOYSA-N 430.548 4.541 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 224226557 DNBXYAUGWSRALF-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(CN(CC)S(=O)(=O)c3ccccc3)cc2)cc1 224444558 ZWHXLXWSKJRBHR-UHFFFAOYSA-N 438.549 4.548 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224485353 DHRSMUWLAKBRIM-QFIPXVFZSA-N 440.653 4.769 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 224736952 VGFWTUJJNQSIID-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260951706 ZCVMWQHGBPCXQZ-NFBKMPQASA-N 430.614 4.651 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cccc3C(C)C)C2)cc1 408558883 UHHKSHPRUZAEMC-LJQANCHMSA-N 444.597 4.557 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCCC1 408601028 DROPYBNJGDRGGE-UHFFFAOYSA-N 436.533 4.824 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)ccc21 408613291 WDMWYIRFDDZTPX-KRWDZBQOSA-N 435.549 4.608 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccccc3C)n2)c1 408696872 FNINEJXXPZEGSU-UHFFFAOYSA-N 432.455 4.651 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5cc(C)ccc5C4=C[C@H](c4ccccc4)[C@H]3C2=O)cc1 408732669 TYACDXVYUXGJLW-MYCYEZBNSA-N 449.506 4.825 0 40 IJAB Cc1sc2nc(-c3cc(Br)cc(Br)c3O)nc(O)c2c1C 408735669 VXRHKQZWXIWRGH-UHFFFAOYSA-N 430.121 4.911 0 40 IJAB Cc1cc(C(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)c(C)n1Cc1ccncc1 545146804 VGGAKOYFHBZCEJ-AREMUKBSSA-N 435.531 4.944 0 40 IJAB Cc1ncsc1C(=O)N1CCCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643564370 HGRMMONOJKHVRC-IBGZPJMESA-N 443.613 4.643 0 40 IJAB CCN1CCCCN(C(=O)c2ccc(F)cc2F)[C@@H](C(C)C)COc2ccccc2C1=O 643567073 POVFWVJBFXVACV-JOCHJYFZSA-N 444.522 4.767 0 40 IJAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)COc1ccccc1)CCOCCO2 643574234 KMBJYWUPJDHKKD-UHFFFAOYSA-N 445.559 4.656 0 40 IJAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccc(F)cc1 646567 XCXNKFSXIYHKCU-UHFFFAOYSA-N 427.448 4.772 0 40 IJAB COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c(OC)c1 797677 HDMJDZLNRDSRRQ-RUZDIDTESA-N 448.544 4.730 0 40 IJAB CCOc1ccc(-c2nc(C(=O)NC[C@H]3CCCO3)cc3c2[nH]c2ccccc23)cc1OC 2112537 CBRLWXWVVYOKMS-QGZVFWFLSA-N 445.519 4.699 0 40 IJAB biogenic CCOc1ccc2nc(NC(=O)COc3ccc(N(C)C(=O)C(C)(C)C)cc3)sc2c1 2659850 VXRCSNOTACBRKP-UHFFFAOYSA-N 441.553 4.721 0 40 IJAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2704576 JUBGXCAXRSGTSG-QHCPKHFHSA-N 427.456 4.561 0 40 IJAB COc1ccc(CNC(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 3398353 OAQMGBHWVYBTDS-UHFFFAOYSA-N 440.499 4.692 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)OCCN1C(=O)c2cccc3cccc(c23)C1=O 8431033 ZVWUIIISJPMBFO-UHFFFAOYSA-N 428.366 4.703 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC4CC(C)(C)NC(C)(C)C4)c(C)c3cc12 8790354 CHZZWFFEOPFLHJ-UHFFFAOYSA-N 438.568 4.822 0 40 IJAB biogenic Cc1c(CCC(=O)NC[C@H](O)c2ccccc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 8791479 HGEAVJBUVNBTMA-QFIPXVFZSA-N 445.515 4.509 0 40 IJAB biogenic Cc1ccc(NC2=NN=C(c3ccccc3)[C@H](C(=O)Nc3ccc4c(c3)OCO4)S2)cc1 8824696 JNURCJSPXBVWDI-JOCHJYFZSA-N 444.516 4.650 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8825584 LURWXFNZHIEUCG-UHFFFAOYSA-N 437.536 4.742 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1nc(SCc2ccc(C)cc2)ncc1Cl 8916300 QPMQETNPZHEZRS-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9220117 JAWOYFPHCCBIMN-UHFFFAOYSA-N 429.851 4.962 0 40 IJAB COc1ccc2c(C)cc3nnc(S[C@H](C)C(=O)N4c5ccccc5C[C@@H]4C)n3c2c1 9221056 HYUGQLJNOOGNNT-JKSUJKDBSA-N 432.549 4.658 0 40 IJAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1 9225674 AMWLNUWVYURITJ-RUZDIDTESA-N 432.520 4.922 0 40 IJAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2C(C)C)c(C)c1 9289847 LBAAVJWKUHFNJZ-OAHLLOKOSA-N 431.587 4.631 0 40 IJAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccco1 9440173 NCHQFVSEJJKLSE-UHFFFAOYSA-N 446.548 4.578 0 40 IJAB O=C(NC1CCN(Cc2ccccc2)CC1)c1c(-n2cccc2)sc2c1CCSC2 9460415 KMCOVOQCMYAJPA-UHFFFAOYSA-N 437.634 4.723 0 40 IJAB O=C(CSc1nncn1-c1cccc(Cl)c1)N[C@H](c1ccccc1)c1cccs1 9477292 PGNKAFZWUUFSOR-HXUWFJFHSA-N 440.981 4.980 0 40 IJAB Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003503 DYZYINSEKFUTBV-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB COc1cc([C@H]2CC(=O)c3c(C)nn(-c4ccc(Cl)cc4)c3C2)cc(OC)c1OC 10338887 ADZVRMLNBKNBRC-CQSZACIVSA-N 426.900 4.773 0 40 IJAB CCC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(N4CCCC4=O)c3)n2)cc1 11437801 SKEVZMWEKYWZPN-UHFFFAOYSA-N 434.521 4.538 0 40 IJAB Cc1ccc(Oc2cc(N3CCN(C(=O)Nc4ccc(C)c(F)c4)CC3)nc(C)n2)cc1 12224306 DNPVXGCQPGBALL-UHFFFAOYSA-N 435.503 4.687 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N(C)CC(=O)Nc3cccc(F)c3)ccc21 12521786 AQEYAWRGHVZYLN-KRWDZBQOSA-N 446.526 4.851 0 40 IJAB O=C(CSc1nc(-c2ccc(F)cc2)cs1)NC(=O)NC12CC3CC(CC(C3)C1)C2 12644303 BDZVSOUYOYYFBA-UHFFFAOYSA-N 445.585 4.836 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1Cl 12738749 JRJOYDMKNCFCNG-UHFFFAOYSA-N 426.879 4.754 0 40 IJAB CC(C)c1noc(CSc2nnc(COc3ccccc3F)n2-c2ccccc2)n1 12774885 HFSUCEQLACBIRJ-UHFFFAOYSA-N 425.489 4.784 0 40 IJAB C[C@H]1Oc2ccc(N[C@H](C)c3nc4scc(-c5cccs5)c4c(=O)[nH]3)cc2NC1=O 12783162 BKXJBSIOVKFBJR-GHMZBOCLSA-N 438.534 4.606 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)Nc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 13098094 NSHIUNLISZBBCZ-INIZCTEOSA-N 443.956 4.888 0 40 IJAB COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCCC3 13115877 LCHHCYXGFMRKBH-AWEZNQCLSA-N 428.579 4.678 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1 13844430 IIGNUEFKRVNXGI-VOIUYBSRSA-N 425.488 4.749 0 40 IJAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)[C@@H]1C 15981452 QOFRJFYRVAOCNS-WHSLLNHNSA-N 427.928 4.669 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1Cl 16692368 GPEIVKDSXGVTKG-UHFFFAOYSA-N 447.727 4.871 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)SCC(O)=N2 20723217 VRVVCZNWFFUWLX-QFIPXVFZSA-N 443.532 4.974 0 40 IJAB Cc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)n(C2CCCC2)c1C 23043579 AOHXTBJHFFYUOW-QHCPKHFHSA-N 443.613 4.992 0 40 IJAB Cc1ccc2nc(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cc(=O)n2c1 23936469 ABTWEMIQJLFDIJ-UHFFFAOYSA-N 443.532 4.503 0 40 IJAB CCOC(=O)c1cc(CC)sc1NC(=O)Cc1csc(-c2ccc(OC)cc2)n1 24281540 VWVVMOYYLRCCDW-UHFFFAOYSA-N 430.551 4.801 0 40 IJAB COc1cccc(C(=O)Nc2ncc(Cc3ccccc3Br)s2)c1OC 26690850 MAFWRSFSDDWGOC-UHFFFAOYSA-N 433.327 4.766 0 40 IJAB COc1ccc(-c2nc(CCNC(=O)COc3cc(C)c(Cl)c(C)c3)cs2)cc1 27993734 XNMSXYUNSJPARC-UHFFFAOYSA-N 430.957 4.827 0 40 IJAB CCN(CC)Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 29799936 CAEBKAMEOLLPPB-UHFFFAOYSA-N 443.594 4.643 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cc(C)ccc4F)cc3)n2)cc1 32578516 QJMRGBAKAIGJJM-UHFFFAOYSA-N 433.439 4.877 0 40 IJAB Cc1cccc(Oc2ncccc2NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)c1C 40155326 ZUAHTTINAJHFNO-UHFFFAOYSA-N 447.516 4.938 0 40 IJAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)c(OC)c1 46079093 WNEJICCCONAVNW-UHFFFAOYSA-N 434.467 4.688 0 40 IJAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3ccc(C)c(Cl)c3)oc12 67294119 LXAMKTZHAHVYTR-LTHSRMNQSA-N 426.900 4.544 0 40 IJAB C[C@H](OCc1ccccc1)[C@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 71609695 OJELSPMZRJEODW-AVRWGWEMSA-N 445.515 4.926 0 40 IJAB biogenic Cc1cc2nc(C3CCN(C(=O)c4c(C)oc5c4CCCC5)CC3)cc(C(F)(F)F)n2n1 72340815 LNYADCUUZZOIIH-UHFFFAOYSA-N 446.473 4.857 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)CCCOc2cccc(F)c2)C1 72352253 VJDVFMIJEBCGHM-INIZCTEOSA-N 440.540 4.575 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CCCN2C(=O)c2n[nH]c3c2CCCCCC3)n1 72372657 CQDHVDLXFXMOEL-JOCHJYFZSA-N 430.556 4.888 0 40 IJAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccco1)CC(=O)O3 79192334 RWCVMLCYBFWAQS-KQRAEAMJSA-N 438.476 4.908 0 40 IJAB CC(C)CN1CCC(N[C@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)CC1 95982931 XMFTYNOZDDAUHA-BKMJKUGQSA-N 443.632 4.600 0 40 IJAB COc1ccc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96114675 IHNYENWLENYRMS-KRWDZBQOSA-N 444.439 4.624 0 40 IJAB biogenic C#CCOc1ccc(/C=C2/CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1OCC 96767625 UQKIKVNBZYTUBL-RGEXLXHISA-N 442.515 4.720 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4c(C)[nH]c5ccccc45)[C@@H]3C2=O)cc1 101101973 IMAMIZIOEHBMBJ-SDHOMARFSA-N 437.499 4.836 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)Nc3cccc(F)c3)n2C)ccc2ccccc12 107658936 DXMMBXUPCGZZNE-UHFFFAOYSA-N 436.512 4.726 0 40 IJAB CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118923698 HVUYZRAQHFYMES-LOIFCEGPSA-N 446.584 4.603 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c(C)c1 216343732 LXWKKSASXHQUAE-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB CN(c1cccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)S(C)(=O)=O 222416628 UIJDGJWKOXNOJZ-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222773119 LHERGLXJKXPGFP-GOSISDBHSA-N 430.976 4.668 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)o1 223406576 GWFOCEDOCCATPF-UHFFFAOYSA-N 440.565 4.786 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223812278 CLMCLNRGUUXECA-IBGZPJMESA-N 442.987 4.812 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)c(OC)c1 224802101 ZMTMFZNNFAZUGV-VXKWHMMOSA-N 436.581 4.832 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224970249 PEKMYWDBKDBWFG-OAQYLSRUSA-N 436.596 4.721 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225072735 DWUJDRKETZANTE-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 225137418 RDNQIOGQZWGOTF-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB COc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(C)C 225657875 KIORTCNHRPWLLX-UHFFFAOYSA-N 430.570 4.554 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 225689260 QYRFPLVMZRZQGV-IBGZPJMESA-N 430.589 4.639 0 40 IJAB CN(C)CCNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 257345036 ZZRDIYFMTFNNPO-IYARVYRRSA-N 443.657 4.629 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CN(c2cc(-c3ccccc3)ncn2)C1 390828553 RWRNHKSATMYHJO-UHFFFAOYSA-N 432.833 4.891 0 40 IJAB Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c(C)n1NC(=O)c1ccccc1 409215947 CIQIQNGCEBQQEY-BKUYFWCQSA-N 449.507 4.864 0 40 IJAB CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(-c4nc5c(F)cccc5[nH]4)cc3)c(O)nc2C1 521684355 WFBYZAXCTKTBFV-UHFFFAOYSA-N 444.466 4.877 0 40 IJAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)C[C@H]1CCCCO1)CCOCCO2 643573865 NQANMZSOCNQALW-RUZDIDTESA-N 437.580 4.537 0 40 IJAB C[C@H](Sc1nnc(COc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1 887815 QZWOOTKCQUIJGU-SFHVURJKSA-N 430.533 4.966 0 40 IJAB COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)c2ccccc12 1075396 BBLMSBUOSORRNA-UHFFFAOYSA-N 428.941 4.813 0 40 IJAB CCOc1ccccc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCCC1)c1ccncc1 1365755 MDOXTSCVSHKKEZ-FQEVSTJZSA-N 449.473 4.566 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1cccc(F)c1 1365880 ZPWONAKYMODWDP-QGZVFWFLSA-N 428.451 4.973 0 40 IJAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 2453839 DFPPRRUYVUOELC-UHFFFAOYSA-N 429.549 4.731 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](CCOC(=O)CCC2CCCC2)c2ccccc2)cc1 8150653 GPOUAHLIPCZGKQ-HSZRJFAPSA-N 429.582 4.918 0 40 IJAB O=C(Nc1ccccc1)c1ccc(CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)cc1 8719391 OFGFLGMTRTWYQG-MHZLTWQESA-N 439.515 4.613 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H](C)CCc1ccccc1 9250401 IFFPIKIMOPXPJF-LJQANCHMSA-N 448.588 4.562 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 9517659 XPFNYNPGEDOAOX-UHFFFAOYSA-N 448.310 4.992 0 40 IJAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O 9548454 CIYLDFSNFLOUNO-XMMPIXPASA-N 436.895 4.622 0 40 IJAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N(CCc1ccccc1)Cc1cccs1 9782479 FGEJWOVMGLOTFR-UHFFFAOYSA-N 426.925 4.581 0 40 IJAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2Nc2ccc3c(c2)OCCO3)cc1 9847376 VTCSYEVEYRRKOF-UHFFFAOYSA-N 432.501 4.891 0 40 IJAB CC(C)N(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1cc(Cl)cc(Cl)c1 10516880 LVWDHKYTLJVTGO-UHFFFAOYSA-N 426.325 4.643 0 40 IJAB O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl 11617318 SYGPJJSKEJNNRJ-UHFFFAOYSA-N 425.120 4.801 0 40 IJAB Cc1cc2c(cc1C)OC1(C=C2)CCN(C[C@H](O)c2ccc(NC(=O)C3CC3)cc2)CC1 12188012 QAIDEDHARZAMPU-DEOSSOPVSA-N 432.564 4.626 0 40 IJAB CCCOc1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)nc(C)n1 12226402 GRBBACHYWSFCLU-UHFFFAOYSA-N 432.933 4.772 0 40 IJAB Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442331 FGKAQYVJDOTRRE-UHFFFAOYSA-N 440.431 4.563 0 40 IJAB Cc1cccc(N2CCN(C(=O)/C=C/c3cc(C)n(-c4ccnn4C(C)C)c3C)CC2)c1 12553242 WJBNQVXVBQVDLM-MDZDMXLPSA-N 431.584 4.542 0 40 IJAB O=C([C@@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)c1ccccc1)N1CCCC1 12700662 NJGYTYXIXXMGPV-QFIPXVFZSA-N 433.577 4.967 0 40 IJAB Cc1cc(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)c(C)cc1Br 12927993 VVFUGBVFTZYYSQ-UHFFFAOYSA-N 433.371 4.689 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 13163596 GGJTVVJVDWDDCW-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB COc1ccc(NC(=O)c2cnc3nc(SCc4ccccc4Cl)nn3c2C)cc1 13608653 DJVNGGBQZSZRIB-UHFFFAOYSA-N 439.928 4.639 0 40 IJAB Cc1cccc(C)c1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 13895462 OCFYZJMYUIHYKR-KQWNVCNZSA-N 442.540 4.532 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 14004900 HDNKGFZGOLOWQB-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccccc2Cl)c2cccs2)ccc1F 15780975 YNXJESBCEMJXMM-LJQANCHMSA-N 437.945 4.794 0 40 IJAB C[C@@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 15796624 ZTXLEZOICKETDZ-CQSZACIVSA-N 426.460 4.521 0 40 IJAB COc1ccc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1OC(F)F 16386313 VLTCBHZWJOKTIZ-XYOKQWHBSA-N 438.352 4.970 0 40 IJAB O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1(c2cccs2)CCOCC1 17178345 ASYUTLPMGPEUIX-UHFFFAOYSA-N 446.616 4.730 0 40 IJAB COc1ccc(CC(=O)N2CCC(c3cc(C(=O)Nc4ccc(C)c(C)c4)on3)CC2)cc1 19214071 LFCOXKJXGIYBGO-UHFFFAOYSA-N 447.535 4.501 0 40 IJAB Cc1cnccc1-c1c[nH]nc1[C@H]1CCCCN1C(=O)COc1ccc(F)c(Cl)c1 19239571 KTDOYSRJTFHFCR-HXUWFJFHSA-N 428.895 4.705 0 40 IJAB O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccc(Cl)cc3)CC[C@@H]21 19334369 VEPYUANVVQURQN-VABKMULXSA-N 437.996 4.927 0 40 IJAB COc1cc(CN(C(=O)c2cccc3ccccc23)C2CCCCC2)ccc1OCC(N)=O 19644827 WKLNYKAGWYVVCM-UHFFFAOYSA-N 446.547 4.688 0 40 IJAB Cc1[nH]c2ccc(Oc3ccccc3)cc2c(=O)c1CN1CCN(Cc2ccccc2)CC1 19793251 VMCFLPDWMBNHPX-UHFFFAOYSA-N 439.559 4.947 0 40 IJAB O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)C1CCCCC1 20582996 GAGHHAGFRJFZBN-UHFFFAOYSA-N 440.594 4.840 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2)n2c1nc1ccccc12 20638196 WAPHPHQCZQDPFH-UXHICEINSA-N 425.916 4.605 0 40 IJAB CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)cc1 20766015 UVGGRYRHOZYPAD-UHFFFAOYSA-N 434.561 4.951 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(NC(=O)c2ccco2)cc1 21556681 XPWNOAJXGSVFSR-UHFFFAOYSA-N 446.290 4.549 0 40 IJAB CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)CC1 27579455 JZUFTCLUNWJHRS-UHFFFAOYSA-N 444.601 4.829 0 40 IJAB CCCCCCn1nc(C(=O)Nc2ccc(OC)c(OC(F)F)c2)c2ccccc2c1=O 29198289 AIGKBMYEKSREDS-UHFFFAOYSA-N 445.466 4.839 0 40 IJAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2cc(C)sc2C)cs1 29349940 UCEFZJUENQHHLH-IBGZPJMESA-N 438.578 4.656 0 40 IJAB COc1cccc(COC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 29876228 QNVUSYFJXDKSSG-UHFFFAOYSA-N 428.838 4.722 0 40 IJAB Cc1ccccc1-c1noc(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)n1 31662488 SSDWWYFQALJQMU-UHFFFAOYSA-N 446.338 4.702 0 40 IJAB Cc1csc(-n2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2-c2ccccc2)n1 33435902 IWVLMGASJZCSDB-UHFFFAOYSA-N 427.533 4.758 0 40 IJAB COc1cc2c(cc1OC)[C@@H](C)N(c1ncnc3c1cnn3-c1ccc(C)cc1C)CC2 35681992 WYSGKNCCOCJXAB-QGZVFWFLSA-N 429.524 4.573 0 40 IJAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2nc3ccccc3o2)CC1 40152837 GPOOLYIKQQZZHW-CQSZACIVSA-N 443.429 4.780 0 40 IJAB CN(C(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)C1CCCCC1 44900865 RKLLIEJQEFNABS-UHFFFAOYSA-N 434.989 4.711 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccn3c(C)nnc23)c1 49405108 UTLDYXAQQHELAH-UHFFFAOYSA-N 440.956 4.703 0 40 IJAB COc1cccc(NC(=O)[C@H](c2ccccc2)N(C)Cc2cnn(-c3ccccc3)c2)c1 57290233 PFGNSIKMXIANPR-VWLOTQADSA-N 426.520 4.693 0 40 IJAB COc1cc([C@@H](C)NC(=O)N2CCC(CCc3ccc(O)cc3)CC2)cc(OC)c1OC 58171201 OVCAZVNFMQIBFW-QGZVFWFLSA-N 442.556 4.533 0 40 IJAB COc1ccc(-c2nc(-n3cccc3)sc2C(=O)Nc2nnc(C(C)C)s2)cc1 61718946 USWWYRIHEGIMCT-UHFFFAOYSA-N 425.539 4.837 0 40 IJAB O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCCCC[C@@H]1c1ccncc1 65107273 HVMYQPJJNNAAJS-QGZVFWFLSA-N 425.330 4.992 0 40 IJAB Clc1cc(Cl)cc(-c2nnc3ccc(N4CCO[C@@H](c5ccccc5)C4)nn23)c1 69441311 CZKPHFQUXPPKMD-GOSISDBHSA-N 426.307 4.676 0 40 IJAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cccc(NC(=O)[C@H]2CCCO2)c1 70017604 JDPXGEHBMDPCEV-JOCHJYFZSA-N 426.476 4.600 0 40 IJAB O=C(Nc1nc(-c2ccncc2)cs1)C1CN(C(c2ccccc2)c2ccccc2)C1 71281068 VKRPCUBYKSZYAY-UHFFFAOYSA-N 426.545 4.865 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCCN2C(=O)Cn2c(C)nc3ccccc32)n1 72372615 QVWNUHCSSJCYPX-HSZRJFAPSA-N 444.514 4.690 0 40 IJAB CC(=O)NC1(c2ccccc2)CCN(Cc2c(C(F)(F)F)[nH]c3ncc(C)cc23)CC1 72395398 FDRWVUBRZIWYDU-UHFFFAOYSA-N 430.474 4.518 0 40 IJAB COc1ccccc1CCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCC2 96344590 JKUAYUGMHOMWRG-XMMPIXPASA-N 434.580 4.562 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3oc(C)nc3C)CC2)on1 100743840 RIOGXLHTZKSBHG-HDICACEKSA-N 437.544 4.872 0 40 IJAB O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1CCC(N2C(=O)CSC2=O)CC1 206980740 FTIQVBDPZIZZPO-UHFFFAOYSA-N 449.359 4.960 0 40 IJAB CC(C)c1ccccc1O[C@H](C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 219300490 UNDXHIGGRYTVMA-CQSZACIVSA-N 444.329 4.706 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1)c1ccccc1 222844446 HQIXNRJPZSUAIF-UHFFFAOYSA-N 444.556 4.736 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cn2c3c(cc(Br)cc3c1=O)CC2 223100428 BUVAUZXDRKEQFB-UHFFFAOYSA-N 438.108 4.879 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 223178378 IDAXMFWIFBSLRF-MHZLTWQESA-N 442.603 4.931 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 223469465 CFJUDRVGBHSGOU-OAQYLSRUSA-N 430.614 4.831 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 223707106 SAPYRKYUVJCBDH-XMMPIXPASA-N 446.591 4.983 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1 224040730 NJDRQWBYTRIZPH-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224100097 ZSFMEUGMEPIGFL-IBGZPJMESA-N 430.976 4.525 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)c1 224144722 MLYUULQDPPRTDE-NRFANRHFSA-N 426.626 4.726 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCC3CCCCCC3)c2)cc1 224285454 RAJALIGUIODVNA-UHFFFAOYSA-N 444.597 4.611 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NCC(C)C)cc1 224693673 LHEFWNFETRWPJS-HSZRJFAPSA-N 445.003 4.861 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1Cc1ccncc1 225007974 DNARVAKPHNIGSP-BJKOFHAPSA-N 431.609 4.858 0 40 IJAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 225032170 QLZMKWHFNSBKAI-DHIUTWEWSA-N 446.576 4.574 0 40 IJAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc[nH]2)ccc1NC(=O)C(C)(C)C 225092435 QEHNHVRHVHCIOI-LEWJYISDSA-N 449.580 4.580 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 225193120 UFFRGUCGDKTJLE-OALUTQOASA-N 430.976 4.668 0 40 IJAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1)N1CCCC1 225522599 LUQHUFSCPRKREO-UHFFFAOYSA-N 426.944 4.792 0 40 IJAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCCC1 225523564 XYBMQMPGVMOAIG-UHFFFAOYSA-N 442.987 4.892 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 225572547 VEBLQWWVSQLJIJ-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB CCOC(=O)c1cccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)c1C 225863760 QIVCBBXZHMNDAJ-UHFFFAOYSA-N 442.581 4.945 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226009978 IIIUZYFXTQUYNW-RTBURBONSA-N 444.693 4.958 0 40 IJAB O=C(N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1)C1(c2ccc(F)cc2)CCCC1 257227967 FRUKGGOUFRWMDW-NRFANRHFSA-N 432.539 4.903 0 40 IJAB COc1cccc2[nH]c(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(F)c5)o4)C3)cc12 257298338 RLGHRENUIXEQST-QGZVFWFLSA-N 433.483 4.914 0 40 IJAB COc1ccc(C2(C(=O)N3CCC(Cc4cccc5cccnc45)CC3)CCOCC2)cc1 257331541 XTHVXXSCJBEKCV-UHFFFAOYSA-N 444.575 4.773 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 408647126 BBQCZTRVORIQMK-HIGZBPRKSA-N 433.548 4.838 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1 409028570 PAOYHTVENKOYRH-UHFFFAOYSA-N 447.000 4.850 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1Br 915441 POBALCXJPWGRGW-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB Cc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccco1)c1ccncc1 1376695 HRYBTFQYLNUVMK-DEOSSOPVSA-N 445.544 4.678 0 40 IJAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c12 2092289 XLKFGMLQPYTTDF-QFIPXVFZSA-N 437.492 4.835 0 40 IJAB biogenic Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)c1 2338389 ZKKQUBYGBBHINL-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB COc1ccc(C(=O)c2cnc3ccccc3c2N2CCN(c3ccccc3F)CC2)cc1 2713582 XLKHBWVGIUFRQA-UHFFFAOYSA-N 441.506 4.940 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c([nH]c4ccccc43)c2=O)cc1 2720658 VBDMCISLIBLARZ-UHFFFAOYSA-N 446.576 4.526 0 40 IJAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCCCC3)c(=O)[nH]c2c1 6301635 RAJGDZSWRHSMOK-QHCPKHFHSA-N 434.588 4.602 0 40 IJAB CC(=O)NCCCc1ccc(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)cc1 8750965 ILAPJZNJEOQFKC-UHFFFAOYSA-N 427.595 4.660 0 40 IJAB CN(C(=O)CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C1CCCCC1 8801947 IOZDANKKISHPMB-QFIPXVFZSA-N 446.576 4.542 0 40 IJAB COc1ccccc1Cn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21 9002136 MCWGYFRGESVKAG-UHFFFAOYSA-N 434.503 4.777 0 40 IJAB COc1cccc(OC)c1OCCOCCN1CCC(c2nc3ccccc3s2)CC1 9049461 ACUYCPCGOBDOTQ-UHFFFAOYSA-N 442.581 4.589 0 40 IJAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccccc2F)cc1 9124685 CMPNJKZDJBYOBY-RUZDIDTESA-N 443.478 4.718 0 40 IJAB COCc1nn2c(C(F)(F)F)cc(-c3cccnc3)nc2c1-c1ccc(OC)c(OC)c1 9261138 DYNGWSRIDFTFJA-UHFFFAOYSA-N 444.413 4.641 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)/C(=C/c2cccnc2)S1 9429248 MKYKGTUYIKLERV-BVXQAKFGSA-N 426.501 4.776 0 40 IJAB C[C@H](NC(=O)CSc1nnc2sc3ccccc3n12)C12CC3CC(CC(C3)C1)C2 9613516 KVTQHBILBCWCSH-QRYOHXEKSA-N 426.611 4.757 0 40 IJAB Cn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 9665170 LMCBYJAIRDYDSA-UHFFFAOYSA-N 428.989 4.842 0 40 IJAB CN(C)CCN(C(=O)c1ccc(Cl)cc1Cl)c1nc2cc3c(cc2s1)OCO3 10065937 KCWPIDOAJKWZKK-UHFFFAOYSA-N 438.336 4.540 0 40 IJAB O=C(c1ccco1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc2nccnc2c1 11667515 ZMXUEIGSCMQLDJ-HXUWFJFHSA-N 447.292 4.977 0 40 IJAB COc1cc(CSCc2csc(NC(=O)COc3ccccc3F)n2)cc(OC)c1 12230259 WXFZPTHWKUEQIR-UHFFFAOYSA-N 448.541 4.750 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)NCc4cccc(Cl)c4)c(=O)c23)cc1 12995876 PZAUHHUEIMHNPE-UHFFFAOYSA-N 437.952 4.793 0 40 IJAB COc1ccc(/C=C2\N=C(S[C@H](C)C(C)=O)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 13097089 WCZCBHBWHQMEJF-AXLWCPOOSA-N 444.940 4.812 0 40 IJAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O 13116263 RDQKUOCKNPSTEA-RUZDIDTESA-N 447.922 4.803 0 40 IJAB O=C(CCCc1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944476 LHFOULJKYUVYLT-INIZCTEOSA-N 440.956 4.673 0 40 IJAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2ccccn2)cc1 14608015 GFKOEXKZVMZCNH-QHCPKHFHSA-N 430.533 4.919 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2cc3ccccc3o2)cc1 15018941 JEBSZZANVXUBBU-UHFFFAOYSA-N 444.516 4.990 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1(c2ccc(F)cc2)CCOCC1 16971361 ULVCXSOXCPWGEI-UHFFFAOYSA-N 428.891 4.921 0 40 IJAB CC(C)Oc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O 17145943 YNXHJEKYJWWPFT-STZFKDTASA-N 438.549 4.676 0 40 IJAB O=C(N[C@@H](c1ccccn1)C1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccs1 19400817 WOMKDPXNZMMRLT-JOCHJYFZSA-N 427.520 4.805 0 40 IJAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1 20285552 ZAOTWYNEDWPRLE-IZHYLOQSSA-N 435.501 4.824 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 20411107 OWRZRIYAJWGUIY-UHFFFAOYSA-N 427.869 4.813 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1 21197946 YRFGZMOXLWNPGH-KRWDZBQOSA-N 441.578 4.559 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccccc3Cl)c3ccccn23)cc1OC 22760996 NNWQPFGTZRTPDA-UHFFFAOYSA-N 449.894 4.675 0 40 IJAB O=C(CCN1CCN(CCc2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 22930502 JAMPGVRFZIHKJH-UHFFFAOYSA-N 429.564 4.668 0 40 IJAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23824660 NQSRMSAFJSIRQC-GFCCVEGCSA-N 447.288 4.556 0 40 IJAB CCc1c(C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)cnn1-c1ccccc1 24436511 FQXVAIQVZLEXCD-UHFFFAOYSA-N 429.480 4.602 0 40 IJAB COCCN(Cc1cccs1)C(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1C 24771641 KHMQAQYKHQKSIG-ZHACJKMWSA-N 444.000 4.952 0 40 IJAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CC[C@H]2CCCC[C@H]2C1 24989346 GJWNZHCJSYEVBX-PKTZIBPZSA-N 443.591 4.611 0 40 IJAB Cc1csc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)n1 29775475 WQYZTIIALQPUGS-IBGZPJMESA-N 438.940 4.566 0 40 IJAB O=C(c1cccnc1S)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 30180806 BJUPRABMMXFOEG-UHFFFAOYSA-N 429.998 4.710 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCC3)no2)cc1 32622808 NIEXGJZEZPDUFQ-JOCHJYFZSA-N 439.943 4.961 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)CC2)cc1 32905394 KKLFJFGTQMVVOR-UHFFFAOYSA-N 446.934 4.736 0 40 IJAB Cc1nn([C@H](C)CCNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)c(C)c1Cl 36612489 SOWKNLSVPOBMSQ-SNVBAGLBSA-N 441.841 4.603 0 40 IJAB CCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C(=O)OC)o1 37868472 VQNPXHLTVHNWHE-FQEVSTJZSA-N 431.492 4.735 0 40 IJAB CCOc1cc(/C=C/C(=O)OCCOc2ccc(F)cc2)ccc1OCc1cccnc1 40150446 HSFHWRQCYWMOHH-WUXMJOGZSA-N 437.467 4.834 0 40 IJAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCO[C@H](c2ccc(Cl)cc2)C1 40153709 WPKOZKGOMNWHLP-MBSDFSHPSA-N 427.976 4.731 0 40 IJAB CC[C@H](C)NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 46059043 LOYJIUZNSZIHQU-INIZCTEOSA-N 430.595 4.953 0 40 IJAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 71768940 FRGBSJQHOFGIPR-UHFFFAOYSA-N 433.552 4.551 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2N(C)C(=O)OC(C)(C)C)cc1 72214537 METIIKIOSLQMSG-FQEVSTJZSA-N 445.585 4.677 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)C2CCCCC2)CC1 72345199 UNWWLJKZNFZJJP-UHFFFAOYSA-N 436.571 4.970 0 40 IJAB Cc1nc(Nc2cccc([C@H]3CCCN3C(=O)COc3ccc(F)cc3)n2)sc1C 72375606 NJVLIRNNELOBBU-LJQANCHMSA-N 426.517 4.780 0 40 IJAB Cc1ncc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c(Br)c1Cl 95444715 FZTWWSNPAXCINW-UHFFFAOYSA-N 434.721 4.967 0 40 IJAB CC(C)n1c2ccccc2c2c1cc(C(=O)NCc1cc(F)cc(F)c1)n2C(=O)N(C)C 96037379 YLCFNVDWHRUVPJ-UHFFFAOYSA-N 438.478 4.915 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@]12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 101028520 LVAJSZIPURXYJK-RIDRIXLMSA-N 430.932 4.870 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)c1 103031968 UFOWVZDMFWWUJT-LVBDUCALSA-N 426.582 4.659 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)c1 107699860 JJKPGIXKCCRTBD-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1 113562467 KPGBPDYDOHYEOO-OAQYLSRUSA-N 447.516 4.763 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cccc(Cl)c2C)cc1 113934690 XDOVJOLNKPMFTH-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC4CCCC4)cc3)c2)CC1 220002273 XJOQFXYJSPXBJX-UHFFFAOYSA-N 442.581 4.681 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1 220680142 POVVNRGDZSIUHY-XZOQPEGZSA-N 446.613 4.534 0 40 IJAB CCc1cccc(CC)c1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1 222640646 XRRGAIITFDBMKQ-PGMHBOJBSA-N 448.519 4.831 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 223031438 DYGRDKNXXQAHQB-HXUWFJFHSA-N 445.003 4.978 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 223815680 IOIHNAAAEPZVSB-QFIPXVFZSA-N 448.966 4.890 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1cccc(Cl)c1 224068295 PROWRBHFNPMRKO-UHFFFAOYSA-N 434.989 4.616 0 40 IJAB CN(Cc1ccccc1F)C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224103743 GUUYUKZTTSQQBH-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224367559 IWMIWFNBSBUQLC-QHCPKHFHSA-N 442.600 4.925 0 40 IJAB CN(Cc1ccccc1F)C(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224507092 PUIJSRVUNAVFLA-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 224700419 BVZJUVQXUBGCEW-KRWDZBQOSA-N 446.563 4.674 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)CCc2ccccc2)cc1 224814361 CRVNUKYSZZESCO-ZVTCDHROSA-N 434.561 4.665 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 224942427 QAKAIHUIBOUFCE-XMMPIXPASA-N 440.653 4.850 0 40 IJAB CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224965727 UCFZQTDHXNFDRF-UHFFFAOYSA-N 439.158 4.980 0 40 IJAB O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)N1CCN(c2ccccc2)CC1 225339959 KNLYETGRVHSKFT-UHFFFAOYSA-N 440.572 4.763 0 40 IJAB O=C(N[C@H]1CC[C@H](O)CC1)C1(Cc2ccccc2-c2coc3ccccc23)CCOCC1 257205242 AYENEQMKLQEWSE-MEMLXQNLSA-N 433.548 4.859 0 40 IJAB Cc1cccnc1Nc1cncc(C2CCN(C(=O)C(C)(C)c3cccc(F)c3)CC2)n1 257219793 DIDZUMCCHVBFKH-UHFFFAOYSA-N 433.531 4.747 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@@H](c4cc(Nc5nc(C)cs5)cc(C)n4)C3)nc2c1 257267833 MIYFFNJIAVKCCN-GOSISDBHSA-N 446.580 4.874 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)CCc2ccccc2)cc1 408616940 DFHNIUUZTCLUGS-FQEVSTJZSA-N 436.577 4.571 0 40 IJAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccccc2)c1 408698132 NZXCZAWHCDSVGM-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 409235315 OSCWBKNYTTXTAG-GZTJUZNOSA-N 449.732 4.984 0 40 IJAB CCC[C@H](C)NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 409412143 RZTSNYIMROPPKZ-HNNXBMFYSA-N 443.396 4.802 0 40 IJAB O=C1NCCCCN(C(=O)c2ccc(F)c(Cl)c2)CCCOc2ccc(Cl)cc21 643558408 MXEJWZIBDCWCJY-UHFFFAOYSA-N 439.314 4.567 0 40 IJAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc3[nH]ccc23)c2ccccc21 1075997826 VYPNBDXFPLHOJG-OAQYLSRUSA-N 432.524 4.734 0 40 IJAB biogenic COc1ccc(-c2csc3ncn([C@@H](C)C(=O)Nc4ccc(C)cc4)c(=O)c23)cc1OC 937706 BLDUHMVZBNFORP-HNNXBMFYSA-N 449.532 4.650 0 40 IJAB Cc1cc(I)ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 1230727 XQCCVJUNTNAAGC-UHFFFAOYSA-N 442.105 4.707 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1C[C@@H](O)c1ccccc1 2437889 XBLBGMOYGZUDLH-DENIHFKCSA-N 449.865 4.864 0 40 IJAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccccc3)CC4=O)nc(C)c2c1 2449975 HNZSZFZTZZGAMX-QGZVFWFLSA-N 425.492 4.783 0 40 IJAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NC(C)C)c4ccccc4n3)ccc2c1 2629838 JOAKJWMLJMYMCM-UHFFFAOYSA-N 428.488 4.745 0 40 IJAB CN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccccc1 3261357 YBDAEWCUBVGZDX-UHFFFAOYSA-N 429.398 4.664 0 40 IJAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O 3396804 ZQTWDSHYSPCIKS-JOCHJYFZSA-N 442.302 4.552 0 40 IJAB COC(=O)c1ccc(COc2ccc3cc(-c4ccc(OC)cc4OC)c(=O)oc3c2)cc1 8790828 WTCZGXGTROLQCR-UHFFFAOYSA-N 446.455 4.843 0 40 IJAB biogenic Cn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccccc1 8825753 QCYKLRKIRJLBOF-UHFFFAOYSA-N 431.546 4.739 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(F)cc3)sc2c1 8903303 APRJQEZDFJBHHF-UHFFFAOYSA-N 431.514 4.519 0 40 IJAB Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)o1 8923617 IUXMFHNOBGRVDB-QFIPXVFZSA-N 430.287 4.902 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(C)cc4)n3C)n2)cc1 9304972 CGDIRTRFRTZZNF-UHFFFAOYSA-N 435.578 4.953 0 40 IJAB O=C(c1ccccc1-c1cc2ccccc2c(=O)o1)N1CCN(c2ccc(F)cc2)CC1 9411150 YWPLRDHQAJQXIY-UHFFFAOYSA-N 428.463 4.562 0 40 IJAB CCc1ccc(CN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9424940 YXZIUBPXVAYUEU-ZHSJKAEUSA-N 439.621 4.776 0 40 IJAB Cc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCCO4)cc1C 9610736 HNVUTFMSEZWNDR-UHFFFAOYSA-N 443.474 4.808 0 40 IJAB O=C(COC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9632193 UICSSSQDZOSXPW-UHFFFAOYSA-N 429.806 4.645 0 40 IJAB COC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc2c1CC(C)(C)NC2(C)C 9639777 NLOGKUBFTFWGEL-ZHACJKMWSA-N 432.973 4.999 0 40 IJAB Cc1c(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)oc2ccc(Br)cc12 9678794 DNPUYRLDOSOEPF-UHFFFAOYSA-N 438.285 4.744 0 40 IJAB COc1ccccc1C(=O)Nc1c(C(=O)c2ccc3c(c2)OCCO3)oc2ccccc12 10233252 GKLKLJVBLYSPRV-UHFFFAOYSA-N 429.428 4.696 0 40 IJAB CN(C)CCNC(=O)c1ccccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 10312749 KKIOKZQITHDJSL-UHFFFAOYSA-N 446.334 4.797 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc2cccnc12 10914413 OUSRIUFLSSRYHE-UHFFFAOYSA-N 438.409 4.878 0 40 IJAB O=C(Nc1cccc(Cl)c1)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1 11027578 QCQVTMYNZBGERC-UHFFFAOYSA-N 426.929 4.568 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)N[C@H](C)Cc3c[nH]c4ccccc34)s2)cc1OC 12390380 GBTSCMPWRYQOQS-CQSZACIVSA-N 435.549 4.978 0 40 IJAB O=C(c1cccc(Br)c1)N1CCc2[nH]c3c(Br)cccc3c2C1 12391119 WPWVJZABKWQRBO-UHFFFAOYSA-N 434.131 4.891 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1(c2ccc(F)cc2)CCCC1 12499033 KCJYMDAWYOTVDO-UHFFFAOYSA-N 444.572 4.759 0 40 IJAB COc1ccc(OCc2nnc(Sc3cc(C)nc(C)n3)n2-c2ccccc2F)cc1 12522547 GJRXIFHQEKRXHE-UHFFFAOYSA-N 437.500 4.552 0 40 IJAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(c2cccc(Cl)c2)CC1 12562416 SBFGIXXMUBXADV-UHFFFAOYSA-N 430.335 4.930 0 40 IJAB O[C@@H](CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccc(Cl)cc1 12588762 SSZDZJKQLODIIC-FQEVSTJZSA-N 446.979 4.871 0 40 IJAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OCC)[C@H]2c1ccc(Cl)cc1 12600260 FGXDBYYURCRTOU-MRXNPFEDSA-N 433.961 4.710 0 40 IJAB CCc1ccc(OCc2nnc(S[C@@H]3C[C@@H](C)OC3=O)n2[C@@H](C)c2ccccc2)cc1 12617654 CJVCLAWJWVRISO-LLGFUMIMSA-N 437.565 4.825 0 40 IJAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1C(=O)c1cccs1 12697416 OMSTUTLDXKRSMG-UHFFFAOYSA-N 449.557 4.678 0 40 IJAB COc1ccc(Br)cc1CN(C)[C@H](C)C(=O)Nc1ccc(F)cc1Cl 13133800 OHHMNBAZWJGCBC-LLVKDONJSA-N 429.717 4.709 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)Nc1ccc(Cl)cc1 13425434 HJAOWJTZQTZVCK-UHFFFAOYSA-N 449.967 4.967 0 40 IJAB COc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C)n23)C[C@@H](C)CC5)cc1 13499698 HQYRYOMUNCCRRO-LBPRGKRZSA-N 438.578 4.756 0 40 IJAB CCc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2Cc2ccco2)cc1 13564813 WUJRECXDVIKVDE-UHFFFAOYSA-N 439.562 4.701 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583508 CKWSJWJPTFGYQH-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CCC(=O)c1ccc(OC[C@@H](O)CN2CCc3sccc3[C@@H]2c2cccs2)cc1 14238387 FSUBNWJVMYDHSU-GAJHUEQPSA-N 427.591 4.790 0 40 IJAB CCCC(=O)N1N=C(c2ccc(OC)c(OC)c2)Sc2c1nc(CC)n2C(=O)CCC 16806958 BZUAGRWYKANITB-UHFFFAOYSA-N 444.557 4.504 0 40 IJAB COc1ccc(-c2cc(OCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1 16843065 WBQDVFUZINGPGW-UHFFFAOYSA-N 442.471 4.699 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 16884338 VICXPTBISPUWCB-SFHVURJKSA-N 432.520 4.656 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3cccc(Cl)c3)cc2)cc1 18008690 ZRMBLOUHAVDRAP-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB Cc1ccc(-c2ccc(C[C@@]3(C(=O)N(C)C)CCCN(C(=O)c4cccnc4)C3)cc2)cc1 19212442 WQXJXFPFUDJEEJ-NDEPHWFRSA-N 441.575 4.610 0 40 IJAB Cc1nc(C2CCNCC2)ncc1-c1nc(N2CCC[C@@H](C)C2)ncc1-c1ccc(F)cc1 19552653 WWXHVNFORJXRCQ-QGZVFWFLSA-N 446.574 4.751 0 40 IJAB Cc1scc(C(=O)N2CCO[C@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)c1C 19561892 RWPLDBISFBIRLV-INIZCTEOSA-N 437.443 4.647 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCCC2)C1 19578930 LROUJAHSACUQRA-MHZLTWQESA-N 433.596 4.568 0 40 IJAB CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1 19689991 JQMBYVBIQACGGF-QHCPKHFHSA-N 433.531 4.644 0 40 IJAB COc1ccccc1[C@@H]1N=C(N2CCC(Cc3ccccc3)CC2)N=C2N=C(C)C=C(O)N21 20345699 INECUPANMLATPL-XMMPIXPASA-N 443.551 4.550 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cc(Cl)ccc2C)cc1 22431879 PABVTTNGRLHIBT-UHFFFAOYSA-N 449.016 4.943 0 40 IJAB C[C@@H](NC(=O)NC1CCCCC1)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22796623 ZVJFLTLRDFVZJN-HYBUGGRVSA-N 440.657 4.627 0 40 IJAB CCOCN(C(=O)Cn1c(CN2CCCC2)nc2ccccc21)c1c(C)cccc1CC 23042554 YJEKTBPKWAECPL-UHFFFAOYSA-N 434.584 4.530 0 40 IJAB COc1ccc(-c2nnc([C@H](C)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1 23701629 IICHKFJOVKSBSR-HNNXBMFYSA-N 432.446 4.647 0 40 IJAB CCc1ccccc1N(C(C)=O)c1nc(CSc2nncn2Cc2ccco2)cs1 25078776 RCODGOKAOZZKJB-UHFFFAOYSA-N 439.566 4.915 0 40 IJAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CCCN(C(=O)c2ccco2)C1 25325049 WDCQCTMEKBRVHF-RBBKRZOGSA-N 441.531 4.561 0 40 IJAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)C1 30300176 BIDXFNHXIPBNHH-MRXNPFEDSA-N 436.499 4.810 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)CC1 30301069 LVLKWZONNMVHNB-UHFFFAOYSA-N 436.499 4.810 0 40 IJAB O=C(NCc1cccnc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 31817862 QYWLJKROHANYLJ-RUZDIDTESA-N 439.559 4.841 0 40 IJAB COP(=O)(OC)[C@@H](NC(=O)c1ccc(C)cc1)c1nnc(Nc2ccccc2)s1 32624699 XMHWHAWBPHUTJC-QGZVFWFLSA-N 432.442 4.505 0 40 IJAB CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 35105523 AEVCZSOFDYYJDL-OAQYLSRUSA-N 436.581 4.709 0 40 IJAB COCCOc1ccc(S(=O)(=O)N(C2CC2)[C@H](C)c2cccc(C(F)(F)F)c2)cc1 40155784 KTKMLHOJRXZOFM-OAHLLOKOSA-N 443.487 4.645 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)cc1C 57487701 ABOYSGZWAAISEK-HUUCEWRRSA-N 441.622 4.661 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)CC1 59052204 DXYVLXRSKLSEQT-UHFFFAOYSA-N 446.938 4.854 0 40 IJAB Cc1cc(C)n2nc(C)c(C(=O)OCc3cc(Cl)ccc3OCc3cccnc3)c2n1 62398483 QTOAYVISMIJIDT-UHFFFAOYSA-N 436.899 4.639 0 40 IJAB Nc1nc(N2C(=O)C(O)=C(c3ccccc3)[C@@H]2c2ccccc2)nn1-c1ccc(Cl)cc1 72332324 JTPDXVNECJISDQ-FQEVSTJZSA-N 443.894 4.560 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2cccs2)CC1 72393947 MUZFELFUPCDQPF-UHFFFAOYSA-N 428.529 4.930 0 40 IJAB COc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(C)=O)c1 95116644 GSURGGKRRNWFQI-QHCPKHFHSA-N 426.476 4.839 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3sccc3C)CC2)Oc2ccccc21 96243266 NTOXQZLVKDWLHR-IBGZPJMESA-N 440.609 4.856 0 40 IJAB COCCn1nc(C)c(NC(=O)N2Cc3cc(OC)ccc3C[C@H]2C2CCCCC2)c1C 97164758 AOFDBZMCSFLIMU-QHCPKHFHSA-N 440.588 4.694 0 40 IJAB CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccc(C)cc1 100975429 MTXHLAUOPPQSTM-CZIZESTLSA-N 437.384 4.597 0 40 IJAB C[C@@H]1[C@@H](NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)CCC[C@H]1C 102352312 KEGWHFOVNMYEND-VKJFTORMSA-N 449.020 4.878 0 40 IJAB CC(C)c1ccc(OCC(=O)NCCCN2CCCc3ccccc32)c(Br)c1 218878475 CMYNZOBEPBNJQP-UHFFFAOYSA-N 445.401 4.910 0 40 IJAB CC[C@H](C(=O)Nc1cc(C)ccc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220690743 MMUXHJCZZVMURL-GOSISDBHSA-N 429.369 4.794 0 40 IJAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 223059355 JSXILYPTPMHFPR-AREMUKBSSA-N 444.575 4.608 0 40 IJAB COC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2cccc(OC)c2)c1 223795339 KBJJLFNIKWUFCJ-UHFFFAOYSA-N 447.896 4.728 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 224363728 XKANHRJKNUHDOW-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1ccc(Cl)cc1 224461239 LLSDBDUPAWYDDQ-UHFFFAOYSA-N 446.931 4.942 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2cccc(C)c2)cc1 224544373 CPGKLDHTBSUIAG-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB Cc1ccc(C(=O)NCCSCc2ccccc2Cl)c(I)c1 225011959 VGCKNFXLENAWJG-UHFFFAOYSA-N 445.753 4.916 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 225197966 IYZPWVGWJVXPQX-QGZVFWFLSA-N 434.552 4.532 0 40 IJAB Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)Cc3cn(C)c4ccccc34)C2)n1 225540645 KJHIMJWFXTYIFR-IBGZPJMESA-N 428.536 4.561 0 40 IJAB COc1ccccc1-c1cccc(C(=O)N(CC(=O)O)Cc2c(F)cccc2Cl)c1 257207063 BGEUNNOCKOVNQU-UHFFFAOYSA-N 427.859 4.882 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)Oc3ccccc3F)CC2)n1 257260880 LEWDDXROUPWMDI-CUWPLCDZSA-N 448.542 4.844 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccc(F)cc1)Nc1ccc(Oc2ccccc2)cc1 408667254 SFROUXCPMBFRNU-UHFFFAOYSA-N 436.439 4.519 0 40 IJAB CC1=CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408689138 XQTHYMHUZBINTF-RTBURBONSA-N 443.330 4.892 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1 408694126 CBEWSWVYJYBDNP-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB COC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 409064391 PGLMDDARJDYTAT-UHFFFAOYSA-N 442.515 4.631 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccccc1Cl 409247523 IAUVYQZMLWLXCN-UHFFFAOYSA-N 432.973 4.774 0 40 IJAB Cc1cc(O[C@@H](C)c2ccccc2)ccc1NS(=O)(=O)c1cccc(C(=O)N(C)C)c1 590265185 BCNYCEDZRVRLQO-SFHVURJKSA-N 438.549 4.638 0 40 IJAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)N[C@H](c1ccc(OC)cc1)C(C)C 604404806 SEVRQYSJZHIDLH-CAOCKLPOSA-N 445.648 4.705 0 40 IJAB biogenic O=S(=O)(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccccc2)cc1 615935797 NWDSUOQVQJKTJB-UHFFFAOYSA-N 428.941 4.644 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 623497 ZRMPEFAFKNAZDO-UHFFFAOYSA-N 428.838 4.521 0 40 IJAB COc1cc(OC)c(-c2noc(C(=O)c3ccccc3)c2C(=O)c2ccccc2)c(OC)c1 643685 ICVKRPVMCSBPBW-UHFFFAOYSA-N 443.455 4.829 0 40 IJAB COC(=O)c1cc(OC(=O)/C=C/c2ccccc2)c2c(c1)Oc1nc3ccccc3nc1O2 984206 PTBFZZDQYQPQRT-VAWYXSNFSA-N 440.411 4.933 0 40 IJAB CCCCOC(=O)c1ccc(N2COc3c(cc4c5c(c(=O)oc4c3C)CCC5)C2)cc1 2124863 PBLJCUGLCDGDPV-UHFFFAOYSA-N 433.504 4.904 0 40 IJAB biogenic O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 2340268 ULHIYTKYXJRZMK-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1 2454089 KRTUEDUENPYISS-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)c1C 2716506 NBWPXZQKMPWVGY-UHFFFAOYSA-N 432.495 4.659 0 40 IJAB O=C1OC(c2cc(F)c(F)cc2Cl)=N/C1=C/c1ccc(I)cc1 2771589 ULISBRJVTLBLEE-LHHJGKSTSA-N 445.590 4.567 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)SC2=N[C@@H](C(C)C)C(=O)N2c2ccc(C)cc2)cc1 3249280 FXKNDJMOWPJUOF-UTKZUKDTSA-N 437.565 4.685 0 40 IJAB O=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ncc(Cl)cc1Cl 3262623 BNNZZJBYESTKOU-UHFFFAOYSA-N 440.135 4.969 0 40 IJAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(N2CCCCC2)cc1 3285271 FDNGVMSWAFWGQF-UHFFFAOYSA-N 439.610 4.871 0 40 IJAB Cc1cc(C)c(C(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)c(C)c1 3383386 YKMSHNRFQJBCFA-UHFFFAOYSA-N 433.599 4.726 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 6146669 LMBAUGFGWDFXIE-UHFFFAOYSA-N 436.942 4.772 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 6973630 ZJUPUUDKNLYUOV-DOTOQJQBSA-N 436.459 4.544 0 40 IJAB CCCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C(C)C)cc1 8870279 MYBUEONZSHSVQX-UHFFFAOYSA-N 433.551 4.890 0 40 IJAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CN1CCc1ccccc1 9002104 SNYFOPDMKNUSMN-JOCHJYFZSA-N 425.532 4.674 0 40 IJAB COc1cccc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)c1OC 9086968 ILOIDGOPALRPSO-QFIPXVFZSA-N 426.476 4.503 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)c1cc(C)n(C)c1C 9120368 DJHKTTSNSZUMMA-UHFFFAOYSA-N 434.323 4.542 0 40 IJAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)Oc1ccccc1 9329014 QEXWUJJEVANQTF-HIFRSBDPSA-N 431.587 4.631 0 40 IJAB CCCSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1ccccc1OC 9369017 WYAKLFNWOXXFTM-UHFFFAOYSA-N 434.924 4.501 0 40 IJAB COc1cc(/C=C/C(=O)N(C)Cc2ccc(Br)cc2)ccc1OC(F)F 9439123 XEFAOYGFOVRHNF-UXBLZVDNSA-N 426.257 4.731 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9514619 RNJMXMHFHWZFKU-HSZRJFAPSA-N 441.535 4.574 0 40 IJAB COc1ccc(C)cc1NC(=O)COC(=O)Cn1c(-c2ccc(C)cc2)csc1=S 9540364 PKVAGOYXKRKQDU-UHFFFAOYSA-N 442.562 4.753 0 40 IJAB COc1ccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1 9708824 UHFKXFKZEMVTSX-UHFFFAOYSA-N 447.326 4.511 0 40 IJAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC2 9952465 HCSUGAPXPGDMIE-CVEARBPZSA-N 438.572 4.881 0 40 IJAB O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cc(Cl)ccc1Cl 10186628 GOPWRJHHRUJLIR-UHFFFAOYSA-N 429.307 4.539 0 40 IJAB COc1cn(CC(=O)Nc2ccc(C)cc2C)c(CSc2ccc(F)cc2)cc1=O 10255059 QHWUQRLFGREVOV-UHFFFAOYSA-N 426.513 4.544 0 40 IJAB CC(C)n1c(SCc2cc3c(cc2Br)OCCO3)nc2ccccc2c1=O 10864839 XFNFTPKCJRWZAA-UHFFFAOYSA-N 447.354 4.803 0 40 IJAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)CC1=O 11744085 YNHFFACERBRGOK-HKUYNNGSSA-N 433.552 4.627 0 40 IJAB O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccs1)c1ccc(F)cc1F 11847518 SJGPLJJQHRGSBN-UHFFFAOYSA-N 440.471 4.750 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)c2ccccc2C)o1 12636559 QLHAFTHHVBREHG-NRFANRHFSA-N 438.553 4.585 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c(C)c1 12637004 HCNYUDLXLSZJIU-NRFANRHFSA-N 438.553 4.503 0 40 IJAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccc(C)cc2)C1=O 12785883 XKJAWYCVPXDGBT-AREMUKBSSA-N 443.503 4.583 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 12792542 XXANZJJSHIXPHK-IYBDPMFKSA-N 445.357 4.870 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)cc2)cc1 13026605 OAJCPFFHJVBUEL-XMMPIXPASA-N 448.519 4.744 0 40 IJAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(C2CC2)nn1-c1ccccc1 13120851 VDMBAJMWAOIQCL-UHFFFAOYSA-N 438.535 4.987 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1cc(C)ccc1C 13513209 ZABKOVCGTGJOEE-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1Br 16692145 VOSFRGULOBLTPG-UHFFFAOYSA-N 448.386 4.575 0 40 IJAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 17043574 XHDQKWZMBRLIEN-UHFFFAOYSA-N 441.361 4.838 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C 17828587 SQNFTPRZBHHNHH-UHFFFAOYSA-N 446.532 4.717 0 40 IJAB COC(=O)c1c(CSc2nc3ccccc3c(=O)n2C2CC2)nc2ccccc2c1C 18965069 JAFOIIKTYYJRPY-UHFFFAOYSA-N 431.517 4.667 0 40 IJAB Cn1ccnc1C(=O)c1ccc(NC(=O)Cc2csc(-c3ccccc3Cl)n2)cc1 19296318 KTRVGZJELUFTNK-UHFFFAOYSA-N 436.924 4.609 0 40 IJAB Cc1nc([C@@H]2CCN(Cc3ccccc3)C2)nc2c1CCC(=O)N2CCCc1ccccc1 19695784 UCJSJXHCFBCEJW-XMMPIXPASA-N 440.591 4.687 0 40 IJAB COc1ccc(-c2nc(C3CCN(C)CC3)[nH]c2C(=O)N2CCC3(CCCCC3)C2)cc1 19698726 QMCONZGMOZMEPU-UHFFFAOYSA-N 436.600 4.691 0 40 IJAB COc1ccc(-c2nnc([C@@H](C)N3CCN(Cc4cccc5ccccc45)CC3)o2)cc1 22920042 QEJGXUYGXMMDPO-LJQANCHMSA-N 428.536 4.777 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@]1(C)CC1(Cl)Cl)CC2 23260260 SDLJZYLCKFZZOU-MJGOQNOKSA-N 426.365 4.823 0 40 IJAB Cc1ccc([C@H](C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)o1 23955701 IWLXGMNJERNEGH-HOCLYGCPSA-N 426.586 4.723 0 40 IJAB Cc1nc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n(C[C@@H]2CCCO2)c1C 24513378 PUEXXGHGIUZOTN-AEFFLSMTSA-N 442.610 4.922 0 40 IJAB Cc1cc(/C=C/C(=O)Nc2ccc(Sc3nncn3C)cc2)c(C)n1Cc1ccco1 24979032 ZZPMXBZLWRPJAH-IZZDOVSWSA-N 433.537 4.678 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)N(c4ccccc4C)C3=O)o2)cc1 26770312 DYCZJZRYHFTEHP-XMHGGMMESA-N 432.501 4.694 0 40 IJAB O=S(=O)(Nc1nn(Cc2ccccc2F)cc1Cl)c1cc(Cl)ccc1Cl 32611659 CQNNQIVWWFWWFK-UHFFFAOYSA-N 434.707 4.832 0 40 IJAB COc1ccc([C@@H](NC(=O)Cc2cc(OC)c(OC)cc2Br)C(C)C)cc1 32744678 TVGZLTJZRVSTDB-NRFANRHFSA-N 436.346 4.531 0 40 IJAB Brc1ccc(-c2nnc(CN(Cc3cccs3)C[C@@H]3CCCO3)o2)s1 32772745 MHWKOBFDEKSYSD-LBPRGKRZSA-N 440.388 4.803 0 40 IJAB COc1cc(OC)c(NC(=O)CSCc2cc(=O)c3c(C)ccc(C)c3[nH]2)cc1Cl 33064125 HRTXHPNNQBNWDM-UHFFFAOYSA-N 446.956 4.687 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CCc1nc(CSc2nc3ccccc3o2)no1 33270691 GVVLZWOPHSNAPV-UHFFFAOYSA-N 444.900 4.736 0 40 IJAB Cc1cccc(-c2n[nH]c(SCc3noc(CCC(=O)Nc4cc(C)ccc4C)n3)n2)c1 33270824 FTIVZXYAMCYNRQ-UHFFFAOYSA-N 448.552 4.644 0 40 IJAB COc1cc([C@@H]2CC(=O)Nc3c(-c4ccc(Cl)cc4)nsc32)c(OC)c2c1OCO2 35324546 WFWHSFMWTDHPSZ-ZDUSSCGKSA-N 444.896 4.684 0 40 IJAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 38756241 GPAUCSHCPYMLDT-UHFFFAOYSA-N 436.559 4.669 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1 44884243 JLWVXIJMSMCHGA-KSSFIOAISA-N 443.396 4.724 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cc(F)ccc1Cl 57528357 VDJYSRHVCKPPNZ-UHFFFAOYSA-N 443.887 4.561 0 40 IJAB COc1cc([C@@H](C)NC(=O)N(Cc2cccc(O)c2)C2CC2)ccc1OCc1ccncc1 58202281 GLIATDVIPJKSBU-GOSISDBHSA-N 447.535 4.810 0 40 IJAB Cc1oc(-c2ccccc2)nc1CCNC(=O)Nc1ccccc1N1C[C@H](C)O[C@@H](C)C1 65495702 WAIGTKQPLYWJAU-ROUUACIJSA-N 434.540 4.628 0 40 IJAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCC(C)(C)c2cccc(Br)c2)C1 78939322 MDQNHNJCGXAWKP-RHSMWYFYSA-N 439.394 4.536 0 40 IJAB COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CSc2ccc(C)cc2C)cc(=O)c1O 96114472 HKTXDSDAUIOTOP-IBGZPJMESA-N 440.517 4.655 0 40 IJAB biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O 96221047 QSOHFEMCGPOYOU-RPWUZVMVSA-N 445.563 4.741 0 40 IJAB biogenic Cc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 197695118 KPHZLBPAMNJRLC-FCYPAOMHSA-N 434.564 4.627 0 40 IJAB O=C(NCc1nc(-c2ccccc2Cl)no1)C1CCN(Cc2ccc(Cl)cc2)CC1 219413802 TUDONYLDOKGLJU-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC(C)C)cc1 222591937 XCSAKHACFQVCRK-QFIPXVFZSA-N 430.976 4.613 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C 222669120 GSVVSMMDDRWMSG-SFHVURJKSA-N 437.005 4.689 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223271251 BOYWMPUXZBMXDS-JOCHJYFZSA-N 426.626 4.950 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 223414769 JGSGSTOGQVAIKB-JTHBVZDNSA-N 428.960 4.505 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 223586646 VSJPRWFSDNOGJS-NRFANRHFSA-N 428.598 4.509 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223598747 QWIDQQYHVOCGEH-JOCHJYFZSA-N 430.589 4.783 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(Cl)cc2C)cc1 223601618 NLMDXSLEBZJVGX-UHFFFAOYSA-N 449.016 4.849 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 223831612 XDPOZIGTPKDYCH-SFHVURJKSA-N 430.976 4.786 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 223972991 ZKTYBYALUSAYNG-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 224663937 ZHEKCSSHDFMOKN-QFIPXVFZSA-N 430.976 4.607 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 224706111 ZCJYOLSPGFXDJR-GOSISDBHSA-N 433.017 4.825 0 40 IJAB Cc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)cc1 224724176 MJFKABAXMJPGNZ-GOSISDBHSA-N 445.401 4.632 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C 260947521 WFPJJLUGDKOYBQ-ROUUACIJSA-N 437.005 4.606 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Br 324173085 GFFQYQWVNAKVGA-UHFFFAOYSA-N 444.656 4.931 0 40 IJAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OC 408585809 JOKXOHKJZKCWFA-UHFFFAOYSA-N 442.493 4.857 0 40 IJAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 409084872 YCHVZOHMHGJHGP-HVOBPNNYSA-N 432.879 4.758 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1cccc2ccccc12 409193635 KOSSGKJPBKMVFQ-UDWIEESQSA-N 436.895 4.993 0 40 IJAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409254901 JQVZDXZVQFNMMG-UHFFFAOYSA-N 448.894 4.618 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)N1CC[C@H](Oc2ccccc2Cl)C1)c1ccc(Cl)cc1 502630146 INRZTKDPHVHYEE-PXNSSMCTSA-N 445.350 4.679 0 40 IJAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1 815383 PVWJQJPLARCIMV-UHFFFAOYSA-N 434.446 4.541 0 40 IJAB COc1ccc(-c2noc(COc3ccc(Br)cc3Cl)n2)cc1OC 1169002 NKBRXGOHPBNGHP-UHFFFAOYSA-N 425.666 4.749 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1 1221507 ZUVIPJHGGPDUCT-AWEZNQCLSA-N 434.477 4.714 0 40 IJAB CC(C)c1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 1360095 OYYBMAMNGZWMTD-SFHVURJKSA-N 429.517 4.567 0 40 IJAB COc1ccc(OC[C@@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(C(C)(C)C)c1 1473563 VXWUZMLVWPMQJW-FQEVSTJZSA-N 447.019 4.516 0 40 IJAB Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(I)cc1 1609267 OUZZJJCCFBDXOI-UHFFFAOYSA-N 446.679 4.928 0 40 IJAB COc1ccc(C)cc1-n1c(N)c(C(=O)OC2CCCCC2)c2nc3ccccc3nc21 2383479 VLWRMFXRBQWEQI-UHFFFAOYSA-N 430.508 4.962 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)N1CCc2ccccc21 2618908 LAAMFFDSZYRAEG-UHFFFAOYSA-N 447.947 4.721 0 40 IJAB Cc1ccccc1NC(=O)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(C)C 3146522 CJCPXUWNZFHFKH-QHCPKHFHSA-N 429.520 4.640 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)N(C)C)cc1 3357752 FAFZMRGTPPAITR-VWLOTQADSA-N 440.547 4.581 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccccc2)cc1 6245180 MCKQJEHLBRLOSS-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)NCCC1=CCCCC1 6531317 CBDDPWRRZZVVTR-KRWDZBQOSA-N 425.598 4.999 0 40 IJAB CCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 8590079 ZZVNXOFTPOLVQZ-QHCPKHFHSA-N 443.609 4.818 0 40 IJAB COc1ccc(CN2C[C@@H](c3nc4ccccc4n3C[C@H]3CC3(Cl)Cl)CC2=O)cc1 8786963 NXERRXWHPVJMPI-DLBZAZTESA-N 444.362 4.755 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(C)cc2C)c1C 8926538 KKSSGJMQLWGMHE-UHFFFAOYSA-N 442.562 4.955 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1C 8961059 HNWREBUUVFWDFP-UHFFFAOYSA-N 438.505 4.577 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)c1ccc2c(c1)OCCO2 9095726 OYRPGOVFFRLGJX-UHFFFAOYSA-N 436.537 4.592 0 40 IJAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2)cc1 9237141 UWIBFTMYKONKAA-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB Cc1ccc2c(c1)C1=C([C@H](c3cccnc3)N3NC=NC3=N1)[C@@H](c1ccc(Cl)cc1)O2 9293544 KQGFMGGWTVMSPE-XZOQPEGZSA-N 427.895 4.848 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 9311714 KGBMNBMTGOXZHT-WQRHYEAKSA-N 431.897 4.518 0 40 IJAB COC(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 9368532 VSNRRCSLBXXFAN-UHFFFAOYSA-N 438.277 4.719 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 9571773 PJGSBXSEQZCVGI-UHFFFAOYSA-N 448.523 4.737 0 40 IJAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1C1CCCC1)Nc1cccc(F)c1 9934301 MXBNDGDGXWVRDD-IBGZPJMESA-N 429.879 4.588 0 40 IJAB CC(C)CCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12 10058295 CTZYUIUZNWYQIV-UHFFFAOYSA-N 435.578 4.992 0 40 IJAB CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccc(C)c(C)c3)C[C@H]21 10214625 LKFXZTZXMQGGFE-HSZRJFAPSA-N 433.552 4.584 0 40 IJAB COc1cccc(C(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCCO4)oc3ccccc23)c1 10246915 OJPKMQOZZGASAD-UHFFFAOYSA-N 444.443 4.717 0 40 IJAB Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)c2cc(C(C)C)n[nH]2)n1 12087585 CBYQGZDKRWHNGW-UHFFFAOYSA-N 426.524 4.536 0 40 IJAB Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc1 12441123 ZJXNDJQHKNSLJO-UHFFFAOYSA-N 431.414 4.536 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C)C2 12621039 DRENJMZPIAYYEB-AWEZNQCLSA-N 438.911 4.817 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=O)CCSc2nnc(C3CC3)n2-c2ccccc2)cc1 12755610 UZLMDHWSLWQJLN-UHFFFAOYSA-N 448.592 4.881 0 40 IJAB CCOc1ccc(CCNC(=O)c2cc3ccccc3cc2NC(=O)C2CC2)cc1OCC 12772024 FTWNYFIJLXPIAC-UHFFFAOYSA-N 446.547 4.958 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)N3CCN(C(=O)c4cccs4)CC3)cs2)cc1 13002408 VCUVLMGHPVAKNJ-UHFFFAOYSA-N 425.579 4.593 0 40 IJAB CC[C@@H](C)[C@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1 13061143 DATVPMCPZMIQJL-KOSHJBKYSA-N 436.552 4.671 0 40 IJAB Cc1sc2nc(C(C)C)n3c(SCC(=O)NCc4cccs4)nnc3c2c1C 13500024 OYAZFCBIWFPZNB-UHFFFAOYSA-N 431.612 4.549 0 40 IJAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2c1cnc1[nH]n(-c3nc4ccccc4s3)c(=O)c21 14163946 LIJMAFHLLTYDFC-ZDUSSCGKSA-N 446.919 4.890 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1 14909890 RKBCPEOSGSPCNT-FQEVSTJZSA-N 436.577 4.571 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15600483 ICPKINANKITEQQ-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)c1 16749820 AAUMVUCJLVNIOE-HSZRJFAPSA-N 435.520 4.944 0 40 IJAB CC(C)(C)n1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1 17201528 OCUCKWVMWFHAPH-GYHWCHFESA-N 441.622 4.989 0 40 IJAB CCCc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)CCc2c(C)noc2C)n1 19525624 XYNDVHMQTWHEIQ-QFIPXVFZSA-N 433.556 4.701 0 40 IJAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1 19557649 OIHZRXUGTXKRGP-ZONZVBGPSA-N 444.550 4.965 0 40 IJAB COc1ccc(-c2ccc(C[C@]3(C(N)=O)CCCN(C(=O)c4csc(C)c4)C3)cc2)cc1 19571703 MYXPOARCHHEQRN-AREMUKBSSA-N 448.588 4.683 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@H]3CCCN(C(=O)c4ccccc4)C3)cc(C(F)(F)F)c12 19742325 YGHOKHBUUKANMD-HNNXBMFYSA-N 431.462 4.817 0 40 IJAB C[C@]1(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)CCCCN(Cc2ccccc2)C1=O 19744882 PFMAWVVTOZMONC-HHHXNRCGSA-N 436.571 4.826 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(C)c(C)c2)cc1 20059170 KJXPFHATXWMLCR-NRFANRHFSA-N 436.577 4.685 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20456591 NHJDGIOZKSTMDC-QFIPXVFZSA-N 440.952 4.948 0 40 IJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20488292 ITFNINQBBONWKZ-JOCHJYFZSA-N 438.549 4.900 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)on2)sc(C(=O)CC)c1C 20572822 IKADMRMJSGDTQI-UHFFFAOYSA-N 442.493 4.742 0 40 IJAB CCOc1cc(C(=O)Nc2nn(C)c3nc4cc(C)ccc4cc23)cc(OCC)c1OCC 21581251 IBHCNOVMPHZSON-UHFFFAOYSA-N 448.523 4.878 0 40 IJAB O=S(=O)(Cc1cccc(Cl)c1)NC[C@@H](c1ccsc1)N1CCc2ccccc2C1 22767577 DEFZDPKWRHYCMN-QFIPXVFZSA-N 447.025 4.621 0 40 IJAB COc1cccc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2C)c1 24751231 ZIUZDGFVWSPDPQ-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2ccco2)C[C@H]1c1cccs1 26226776 KSSTVCMRDKXUAY-INIZCTEOSA-N 439.566 4.615 0 40 IJAB COc1ccc2nc(C(=O)Nc3nc(-c4ccc([C@H](C)NC(C)=O)cc4)cs3)ccc2c1 28685466 HPSXDTRRJSPTRM-AWEZNQCLSA-N 446.532 4.816 0 40 IJAB CCOC(=O)[C@H](NC(=O)c1ccccc1)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 32753617 OETSBLQRRKULDO-HXUWFJFHSA-N 445.441 4.542 0 40 IJAB O=C(Nc1ccsc1C(=O)NCCc1cccs1)c1ccc(Br)cc1 32932516 KLVLJAXVDOTJPL-UHFFFAOYSA-N 435.368 4.797 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1OCc1cc(=O)n2cccc(C)c2n1)c1ccccc1 33067866 GKOPEUPMYQDEBD-NRFANRHFSA-N 427.504 4.714 0 40 IJAB Cc1oc2ncn(Cc3ccc(F)cc3)c(=O)c2c1C(=O)Nc1cccc(Cl)c1C 35672029 OPDNHFYZJXUBMA-UHFFFAOYSA-N 425.847 4.699 0 40 IJAB C[C@@H]1CCCN(S(=O)(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1 36437884 HFAHGUJXOVZMEE-OXQOHEQNSA-N 431.989 4.520 0 40 IJAB Cc1cc(OCC(=O)NCc2ccccc2Cl)nc(-c2ccc(C(F)(F)F)cc2)n1 49007033 VUDJUJOGJOMARP-UHFFFAOYSA-N 435.833 4.819 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1ccccc1 57487963 MVMBQQOIQUNKGD-UHFFFAOYSA-N 427.938 4.831 0 40 IJAB O=C(N[C@@H](Cc1ccnc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 95635402 UILNMPKRVDFFIU-VWLOTQADSA-N 438.483 4.769 0 40 IJAB in-vitro CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=N2 102578252 MMCGQINPRCRJKX-GOSISDBHSA-N 444.557 4.724 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1ccc(Br)c(C)c1 218829552 CHUFBPRYEYCRQW-SFHVURJKSA-N 434.330 4.564 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220437146 QILQTWPAFYDPRQ-LSDHHAIUSA-N 443.396 4.642 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1Cl)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220683234 VUVPTBIGKGCAKG-OAHLLOKOSA-N 435.760 4.830 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1N1CCCCS1(=O)=O 222566684 HTNYDHCIFMMGGF-UHFFFAOYSA-N 446.878 4.850 0 40 IJAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222980636 FYBOOQWKUPDNGN-OAHLLOKOSA-N 437.367 4.836 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 223044643 JAJPHOXZAQNKBQ-LEWJYISDSA-N 444.963 4.674 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 223261891 WSMVVEYOQWQLHJ-MHZLTWQESA-N 442.603 4.931 0 40 IJAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223355337 YXLPNMMRZDFQIA-RPWUZVMVSA-N 443.576 4.704 0 40 IJAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1-c1ccccc1 224448839 VAEORNWKVBSUFJ-QHCPKHFHSA-N 438.549 4.546 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccccc3)cc2)cc1 224536372 QOTJFOZMLQKLCI-QGZVFWFLSA-N 426.563 4.915 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 224701802 IFHXAEWFTXJHIU-JOCHJYFZSA-N 445.003 4.915 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 224703501 QVSSLUHJGQCTAC-OAQYLSRUSA-N 430.976 4.607 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224724179 ZAYYWFYYGVMOSA-OAQYLSRUSA-N 436.596 4.802 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224970215 PEKMYWDBKDBWFG-NRFANRHFSA-N 436.596 4.721 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c1 225168943 NHGOKSYOADUVNL-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB CC[C@@H](NC(=S)Nc1ccc(OC2CCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 225725339 ITXRUMUCMWLVIP-OAQYLSRUSA-N 432.611 4.849 0 40 IJAB O=C(O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1cc(Cl)ccc1Cl 226819476 VSWVQJQRLQZKGK-UHFFFAOYSA-N 444.727 4.983 0 40 IJAB O=C(CN1CCC(c2ccc(Cc3cccc(Cl)c3)cn2)CC1)NC1CCCCC1 257219086 DFNAUVSYFHZNFS-UHFFFAOYSA-N 426.004 4.954 0 40 IJAB CC(C)(CC(=O)O)CC(=O)N1CCC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]21 257253048 JXJRETCXOROHOY-YZVAWVHESA-N 449.975 4.839 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5ccc(F)cc5[nH]4)C3)o2)c1 257321804 WDHRKDVFPBJSQB-SFHVURJKSA-N 433.483 4.914 0 40 IJAB CCN(C(=O)c1c[nH]nc1C1CCN(C(=O)[C@@H](C)c2ccc(C)cc2)CC1)c1ccccc1 257332457 XXKAZXLSYAGHKG-FQEVSTJZSA-N 444.579 4.895 0 40 IJAB Cc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408665717 WHIKHAFCHSPXII-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB CCOC(=O)C(=Cc1ccc(OCc2ccccc2Cl)c(OCC)c1)C(=O)OCC 408726550 SUHXOMRLNFKSBY-UHFFFAOYSA-N 432.900 4.827 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C 409161909 WUNLKKDNEYBBEB-UHFFFAOYSA-N 428.533 4.696 0 40 IJAB CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)c2ccccc2)ccc1Cl 409369819 ZEFNUKJZOIJQGA-PTRHGPIFSA-N 447.918 4.912 0 40 IJAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CC=C(c5ccccc5C)C4)cc3C2=O)c1 501566556 JYFQMPSSRHDPHL-UHFFFAOYSA-N 436.511 4.952 0 40 IJAB O=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)c1cc(-c3ccco3)on1)C2 517679179 OVFGSDVFYMXXRG-UHFFFAOYSA-N 446.438 4.916 0 40 IJAB O=C(Nc1ccc(Oc2cccnc2)nc1)[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 551177534 OXKUSQOMPMDMDS-MRXNPFEDSA-N 443.290 4.567 0 40 IJAB CN1CCCCCN(C(=O)C(C)(C)C)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560821 BRKNDGPYJKZTQY-JOCHJYFZSA-N 436.596 4.807 0 40 IJAB CCN1CCCCCCN(C(=O)c2ccccn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582166 NLFYPIQOZLNTLF-NOZRDPDXSA-N 449.595 4.950 0 40 IJAB COc1ccc(-n2c3c(c(=O)n(-c4ccc(OC)cc4)c2=S)C(C)=CC(C)(C)O3)cc1 646867 GJDQGBOUKVYXGX-UHFFFAOYSA-N 436.533 4.949 0 40 IJAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@](C)(O)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 1081573 RIPKCRCUFJSKKD-DRQOZCJDSA-N 442.552 4.707 0 40 IJAB biogenic,in-man Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C 2100200 HEUYPWBLJWVGFE-QFIPXVFZSA-N 447.487 4.648 0 40 IJAB biogenic CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2403259 DQUGIDXNVHOFID-FQEVSTJZSA-N 447.516 4.664 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(C)nc3sc4c(c23)CCCC4)cc1 2635721 JWABVGZTOMRFKZ-LBPRGKRZSA-N 440.594 4.956 0 40 IJAB Cc1cccc(OCCSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1 3310880 NNNIKUQFHKPAKJ-UHFFFAOYSA-N 428.517 4.513 0 40 IJAB Cc1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1 6144200 DXLHGPFGHFFCDM-UHFFFAOYSA-N 449.869 4.822 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)c3ccoc3C)C3CCCCC3)n2)cc1OC 6756489 XYUDCRQBSZSWFW-UHFFFAOYSA-N 425.485 4.630 0 40 IJAB C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)n1N)c1nnc(-c2ccccc2)o1 8825540 FFIRNAQMYIGVSV-ZDUSSCGKSA-N 447.545 4.742 0 40 IJAB CCc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 8851478 QGMWCUXOYWINKF-UHFFFAOYSA-N 441.578 4.626 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nc2ccccc21 9073816 YUXARVYJSBWUFA-ZDUSSCGKSA-N 434.359 4.565 0 40 IJAB CCOc1ccc(-c2csc(NC(=O)CCn3c(=O)sc4ccccc43)n2)cc1 9130283 RUCXNCAYEJTGAD-UHFFFAOYSA-N 425.535 4.614 0 40 IJAB O=C1CCc2cc(C(=O)CSc3nnc(-c4cccs4)n3-c3ccccc3)ccc2N1 9204018 QZTFSYSMJPTOAX-UHFFFAOYSA-N 446.557 4.856 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239636 DOYDBBGNGXANEV-PMACEKPBSA-N 441.988 4.899 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1cc(Cl)ccc1C)S2 9294993 AYZXOOAIBODGQD-RBUKOAKNSA-N 445.951 4.729 0 40 IJAB CCOc1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C 9517741 GQPBVPXNLQTXEL-UHFFFAOYSA-N 433.537 4.562 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-n2cccc2)cc1 9707834 SGFNIJMFOOEHAA-UHFFFAOYSA-N 432.553 4.526 0 40 IJAB CCOc1cc(Br)c(CSc2nnc3nc(C)cc(C)n23)cc1OCC 9778575 MGFMSPQRPHFZHU-UHFFFAOYSA-N 437.363 4.593 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)on2)cc1 9780826 VTZQZJUHIIVXTH-OAQYLSRUSA-N 433.508 4.587 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1 9983591 ZPRHIVUPURJCFY-BJMVGYQFSA-N 428.326 4.592 0 40 IJAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@H]3c1ccc(C(C)(C)C)cc1 10233222 VVDJKCKBDMJPHR-QHCPKHFHSA-N 448.563 4.596 0 40 IJAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)COc2ccc(F)c(Cl)c2)C1 12238511 QLEMOTQEHNOYSV-IBGZPJMESA-N 440.906 4.540 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)o2)cc1 12821286 YXGCQEZNOPPYJU-UHFFFAOYSA-N 439.943 4.825 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)c1 12869148 VNDZELFFPBLCLP-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4s3)ccc21 13005998 PSTSDQANLLMYRF-HXUWFJFHSA-N 432.549 4.702 0 40 IJAB COc1cc(CC(=O)N(Cc2ccccc2)[C@H](C)Cc2cccs2)cc(OC)c1OC 14628747 MGSIQXDODACLKR-GOSISDBHSA-N 439.577 4.976 0 40 IJAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 15638377 BVCNXPYNYCZOEU-KRWDZBQOSA-N 441.487 4.656 0 40 IJAB COc1ccc(CNC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC 15700645 NKAWCBDFTONRKN-UHFFFAOYSA-N 441.911 4.875 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1 17913693 IBRHODNNCLUJHH-UHFFFAOYSA-N 426.488 4.542 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(CC[C@@H](C)c2ccccc2)C1 19455650 IMLRRYFTIZEGKX-DFHRPNOPSA-N 442.607 4.708 0 40 IJAB Cc1ccc(CC(=O)N2CCCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1 19765083 GBKYPYFMTLYQJU-HSZRJFAPSA-N 446.526 4.781 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859877 SNGNWSZELDNXKB-QGZVFWFLSA-N 434.989 4.644 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859878 SNGNWSZELDNXKB-KRWDZBQOSA-N 434.989 4.644 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1CCCc1ccccc1)Nc1ccccc1 21461623 HKJZBNAOPBQQSU-UHFFFAOYSA-N 429.545 4.760 0 40 IJAB CC(C)c1ccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCC2)cc1 22256858 WGNHYKMEIJOEET-UHFFFAOYSA-N 425.554 4.994 0 40 IJAB CCc1ccccc1N(CC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 22430698 NTBDWEBIKHMDKV-UHFFFAOYSA-N 428.598 4.544 0 40 IJAB CSCC[C@H](NC(=O)Cc1nc(-c2cccs2)oc1C)c1nc2ccccc2[nH]1 24355791 CHPLRNGGZHBHSR-INIZCTEOSA-N 426.567 4.741 0 40 IJAB Cn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21 25061320 WBSJQWMFRSQNQS-UHFFFAOYSA-N 440.572 4.962 0 40 IJAB O=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)N1CCN(c2ccccc2)CC1 27972039 LPDRBXTYZZFXJR-UHFFFAOYSA-N 438.531 4.549 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](C)c3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 30847665 SYDKHPPWWFBCRO-GOSISDBHSA-N 440.540 4.591 0 40 IJAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)c3ccccc3c2=O)cc1 32810279 FKAFGMIACMUGFH-UHFFFAOYSA-N 448.320 4.773 0 40 IJAB CCCOc1ccc(CNC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)cc1 33311951 GCTZTWLYQRLICJ-UHFFFAOYSA-N 446.551 4.591 0 40 IJAB Cc1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c2c(C)nn(Cc3ccccc3)c2n1 36616786 PZORDXUNQYSMGE-UHFFFAOYSA-N 436.519 4.594 0 40 IJAB COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)c1 36617079 YMTYVBAWJAXXJJ-UHFFFAOYSA-N 425.432 4.738 0 40 IJAB CN1CCN(c2ccc(NC(=O)CCc3ccccc3Cl)c(C(F)(F)F)c2)CC1 40142764 RWHFPTVLJFZPHL-UHFFFAOYSA-N 425.882 4.682 0 40 IJAB COc1ccc(-c2cnc(SCC(=O)N3CCCC3)n2-c2ccc(Cl)cc2)cc1 44087517 YSNBCHNQFYPRHO-UHFFFAOYSA-N 427.957 4.916 0 40 IJAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)C1 57487783 NEZYZHURFMSQBE-KBPBESRZSA-N 448.013 4.697 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)Nc1cccc(F)c1 57487981 SSEZKMFWELNBIK-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(Br)cc1F 98073056 JOZKEGYCVUISFR-UHFFFAOYSA-N 443.519 4.805 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=O)COc2ccc(Br)cc2Cl)c1 218945955 YMIYQEFWNUEBKB-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc1c23)NCCCN1CCCc2ccccc21 219475471 WKWKTFYIVJMTNH-UHFFFAOYSA-N 427.548 4.539 0 40 IJAB CCc1ccccc1NC(=O)[C@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682896 CRUJDXHJVIDVKK-KRWDZBQOSA-N 429.369 4.739 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 222460777 MILFSXBYQDVRTO-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222780412 APRSWYOVPZWEKC-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB CC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)CC)cc1)c1ccc2c(c1)CCCC2 223122213 ZZKJBXXKBLBOCY-QHCPKHFHSA-N 428.598 4.623 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1C 223404214 LQJRDVWYOCWCNH-NRFANRHFSA-N 436.577 4.685 0 40 IJAB COc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)c(Cl)c1Cl 223853303 YRXOSCQUZHINQE-UHFFFAOYSA-N 432.369 4.657 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)c2)cc1 224045139 PZBPZDXSEFIYOB-SFHVURJKSA-N 438.549 4.604 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224994355 UZOVSKJXPFJYDN-QFIPXVFZSA-N 436.596 4.591 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 225033206 UDHWGEODNOLGMQ-HSZRJFAPSA-N 442.987 4.975 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)cc1 225092337 XXYROPNLZQRHEG-RUZDIDTESA-N 436.596 4.802 0 40 IJAB Cc1nc2cc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)ccc2n1C1CCCCC1 257333287 YAYWQQNCPMLXJH-UHFFFAOYSA-N 431.945 4.622 0 40 IJAB Cc1cccc(N(CCCC(=O)N[C@H](C)CC(C)(C)c2ccccc2)S(C)(=O)=O)c1C 260808211 HASGEIWFJIGFFO-HXUWFJFHSA-N 444.641 4.722 0 40 IJAB CCOc1cc(/C=C2/N=C(Cc3ccccc3)OC2=O)ccc1OC(=O)Cc1ccccc1 408839335 QUUJGNHYPKXUJR-PXLXIMEGSA-N 441.483 4.772 0 40 IJAB CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccc(Br)cc1 409164601 KWSUKNWOADCXPT-CJNGLKHVSA-N 437.407 4.515 0 40 IJAB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC(C)C 409217532 CXHRLTNUXACALY-MTJSOVHGSA-N 425.506 4.649 0 40 IJAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1Cl 682085 RZKYNMDZKVXFJJ-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 836694 NMUNQGBYYGLITP-MRXNPFEDSA-N 430.788 4.716 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C2CCCCC2)cc1 923259 BEQIVLBAYMZJJK-UHFFFAOYSA-N 438.593 4.977 0 40 IJAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc1 1806283 NSYPFVMQXZACNG-PGMHBOJBSA-N 433.577 4.842 0 40 IJAB COCCNC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc2c1CCCC2 2308445 MRQMVKDCAIPZKF-SDNWHVSQSA-N 440.609 4.953 0 40 IJAB Cc1sc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n(C)c(=O)c2c1C 2337148 RHBZPTQYYFUKGW-UHFFFAOYSA-N 428.366 4.649 0 40 IJAB COc1ccccc1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 3221714 VYUYUYJENRZJQJ-UHFFFAOYSA-N 436.924 4.966 0 40 IJAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3291445 ZJVAFNIXIYAEFU-UHFFFAOYSA-N 426.700 4.568 0 40 IJAB COc1cc(CCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc(OC)c1OC 6016618 HBDBRVGQWMESST-UHFFFAOYSA-N 431.492 4.827 0 40 IJAB COc1ccc([C@@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@@H]3c3[nH]c4ccccc4c32)cc1 8790020 WSSOCNIZDFFRJM-UQBPGWFLSA-N 440.499 4.884 0 40 IJAB biogenic Cc1cc(C)c2c(C)c(C(=O)N(Cc3sccc3C)[C@H]3CCS(=O)(=O)C3)oc2c1 9431314 JIJVAAHKUOLOCN-KRWDZBQOSA-N 431.579 4.557 0 40 IJAB Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1 9516187 OSKWLGBOAMPAHZ-OAQYLSRUSA-N 447.560 4.679 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1C 9535787 YFHQIBOLACZODW-IBGZPJMESA-N 440.544 4.611 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCCC4)cc3)o2)cc1 9604380 ZNUMMRJVOBPOCY-UHFFFAOYSA-N 438.553 4.856 0 40 IJAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)N1CCc2ccccc2C1 9606927 KARICEUQYVMRDX-QGZVFWFLSA-N 430.533 4.593 0 40 IJAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccnc(Cl)c1 9670283 QHUFVTJOAOIMPA-KRWDZBQOSA-N 444.274 4.516 0 40 IJAB O=C(c1ccccc1)c1ccc(OCC(=O)N(Cc2cccs2)C[C@H]2CCCO2)cc1 9703563 PAUAHYVUOUKRTG-JOCHJYFZSA-N 435.545 4.566 0 40 IJAB C[C@H](Oc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9749847 GKOJVWMYCQWSSC-IBGZPJMESA-N 430.504 4.798 0 40 IJAB COc1cc(CNC(=O)c2ccccc2SCc2ccsc2)cc(OC)c1OC 9888225 RTRYODSVZKBDCQ-UHFFFAOYSA-N 429.563 4.996 0 40 IJAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)c(C)c(C)c1Br 10034810 RKUIANZMUKSSCP-UHFFFAOYSA-N 445.357 4.628 0 40 IJAB O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1ccccc1OCCOc1ccccc1 12137192 APGRRJRSORAPNJ-HSZRJFAPSA-N 433.504 4.955 0 40 IJAB CN(C(=O)c1ccccc1F)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12237228 FXJZRVZIJKTRDV-UHFFFAOYSA-N 435.524 4.915 0 40 IJAB C[C@@H](Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)C(=O)Nc1cccc(F)c1 12647958 MYJSCJHPZLRBBQ-OXQOHEQNSA-N 425.529 4.988 0 40 IJAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12781008 GHBOSSHBKBTSBH-OAHLLOKOSA-N 428.337 4.681 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870454 ZOVPTOKFXKEJMU-SFHVURJKSA-N 446.960 4.786 0 40 IJAB O=C(c1ccc(I)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 12932180 ARVVYWHFZNIDAM-AWEZNQCLSA-N 448.329 4.921 0 40 IJAB CCCN(CC(=O)Nc1ccccc1OC)S(=O)(=O)c1c(C)cc(C(C)(C)C)cc1C 13004723 OHRQCJPQVIMQHU-UHFFFAOYSA-N 446.613 4.649 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2cccs2)cc1 13031650 LMHOEWQHTSSIFQ-HXUWFJFHSA-N 435.549 4.785 0 40 IJAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2cc(Cl)ccc2OC)c1 13163364 DRTGZXJIFZNJQP-UHFFFAOYSA-N 425.868 4.606 0 40 IJAB O=C(Nc1ccccc1N1CCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 15309171 ONTKMNLGPHNQMU-UHFFFAOYSA-N 425.960 4.821 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NCc2ccccc2)c2cccs2)c1 15935369 AOZPAWLANMCXFQ-NRFANRHFSA-N 448.573 4.613 0 40 IJAB COc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl 16195760 VVJXDHFPJXOTOL-MRXNPFEDSA-N 440.765 4.959 0 40 IJAB C[C@H]1CN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1 16689781 CVVMUTDTNNDNIO-AHIWAGSCSA-N 444.944 4.608 0 40 IJAB Cn1cc([C@@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)c2ccccc21 19290370 IDRXPKCDOQGFRD-FTJBHMTQSA-N 442.559 4.716 0 40 IJAB COc1ccc(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3Cc2ccccc2Cl)cc1 19461702 CKVJVXGJBGCARY-QFIPXVFZSA-N 437.971 4.966 0 40 IJAB CC[C@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22257041 NBILWFWCBYCYPM-KRWDZBQOSA-N 443.569 4.858 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C1 25901536 JNHBEANJALOXAM-YKSBVNFPSA-N 448.563 4.914 0 40 IJAB CN1CCN([C@@H](CNC(=O)C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)CC1 27664222 RBTANTUVAQWQST-VWLOTQADSA-N 448.010 4.577 0 40 IJAB CCOc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2cccc(OC)c2)cc1 28527983 PJLVGCPMWQXEAB-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3nnc(C(F)(F)F)s3)cccc2c1=O 31564585 JCLPOHKTLJGIME-UHFFFAOYSA-N 431.395 4.891 0 40 IJAB COc1ccc(OC)c(CCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c1 32908310 BKBZMTNWWIBRDF-UHFFFAOYSA-N 443.931 4.777 0 40 IJAB CCc1ccccc1O[C@@H]1C(=O)N(Cc2cccc(NC(C)=O)c2)[C@@H]1c1cccc(OC)c1 40157777 VYQXULRNMRVOOQ-FTJBHMTQSA-N 444.531 4.747 0 40 IJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 44880076 VWKUGJZMMLATPP-IBGZPJMESA-N 439.002 4.634 0 40 IJAB CCOc1ccc(NC(=O)COc2cccc(-c3noc(-c4ccc(F)cc4)n3)c2)cc1 44974431 QDHVLYGLFOXILX-UHFFFAOYSA-N 433.439 4.959 0 40 IJAB CC(=O)Nc1cccc2c1N(C(=O)c1cc(-c3cc(C)oc3C)nc3onc(C)c13)CCC2 58209890 BSMISFFNVYVMRR-UHFFFAOYSA-N 444.491 4.959 0 40 IJAB O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2ccccc2Br)c(Cl)c1 59843135 SKUYGDAAKCVKBB-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB COc1ccc(Cl)cc1Nc1c(C(=O)N2CCSCC2)cnc2ccc(F)cc12 64471923 DOMJVUHDNAMMJM-UHFFFAOYSA-N 431.920 4.969 0 40 IJAB COc1cc(-c2nnc(-c3ccccc3OC(=O)c3ccccc3)o2)cc(OC)c1OC 67239999 BADBXRSJQNTFIA-UHFFFAOYSA-N 432.432 4.649 0 40 IJAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5ccccc5F)c(=O)c4c3C)n2)c1 67260288 FNSYTLXWHFMHRF-UHFFFAOYSA-N 432.480 4.979 0 40 IJAB O=C(Nc1nncs1)c1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1 71874887 UGRPKZVRWKIBDX-UHFFFAOYSA-N 426.461 4.588 0 40 IJAB Fc1ccc(OCCc2cc([C@H]3CCN(Cc4ccc5ncccc5c4)C3)[nH]n2)cc1F 72371481 SKKKUVQDSOJMEJ-IBGZPJMESA-N 434.490 4.847 0 40 IJAB CCOc1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)ccc1Cl 72414344 CQOKGGRXSSMCSE-UHFFFAOYSA-N 428.941 4.537 0 40 IJAB Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccc5[nH]ccc45)c12)OC(C)(C)CC3 85877774 RFTYEZXPJQHWJK-UHFFFAOYSA-N 432.476 4.704 0 40 IJAB biogenic O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2)c1cc(Br)cs1 96103655 PVDBBZGLPNQSLQ-CQSZACIVSA-N 435.343 4.540 0 40 IJAB CCOCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(Br)ccc21 100873385 JLJAONGGIFBTEI-VPRJXVDDSA-N 431.355 4.643 0 40 IJAB COc1cc(-c2c(NC(=O)CC(C)C)oc3c(C)cccc3c2=O)cc(OC)c1OC 101192262 FBOFPPXSAJWKPN-UHFFFAOYSA-N 425.481 4.779 0 40 IJAB biogenic C[C@@H](Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O)c1ccccc1 217586413 WXNQEJSTFTZPTE-QGZVFWFLSA-N 428.554 4.727 0 40 IJAB CC[C@H](C(=O)Nc1ccc(OC(C)C)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220736104 GIEAUIDQHPPSCO-HXUWFJFHSA-N 438.977 4.619 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222503390 PXPFSPAHEJJQDF-QGZVFWFLSA-N 433.332 4.624 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 222848455 FJBYNDCUZNUVOX-GOSISDBHSA-N 430.976 4.831 0 40 IJAB COc1cccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 223056703 CVTVCTGSQOBPHS-LJQANCHMSA-N 442.625 4.569 0 40 IJAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(CN2CCc3ccccc3C2)cc1 223066033 ZWMJDWAYEUOLEF-UHFFFAOYSA-N 440.587 4.723 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(CC)cc1 223122873 BVDFDMZGXNGQCZ-HHHXNRCGSA-N 442.603 4.958 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 223446867 VKDSHVDKDCNQHE-OAQYLSRUSA-N 428.548 4.543 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 223558055 JTAKKEPURAEDOV-NRFANRHFSA-N 426.626 4.604 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224146655 XINIDPZFKVVHNI-QHCPKHFHSA-N 442.600 4.925 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224234744 SLBLAYTZZDYTGJ-INIZCTEOSA-N 440.952 4.757 0 40 IJAB CC[C@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1cccc(Cl)c1)S(C)(=O)=O 224302792 PAUGGNGHIHGQFP-OAQYLSRUSA-N 442.968 4.775 0 40 IJAB Cc1cccc([C@@H](NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c2ccccc2)c1 224400087 CFWPIYHJDTYTGD-VWLOTQADSA-N 448.588 4.753 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224534995 YGOXUBBRKZLFHR-UHFFFAOYSA-N 430.526 4.666 0 40 IJAB CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224615227 UEONLQYOHCPQSU-UHFFFAOYSA-N 439.158 4.980 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 224923603 HFCALTHSQKQROE-UHFFFAOYSA-N 437.433 4.871 0 40 IJAB CCCCN(CCC)CCCc1nnc(CCCN2CCCCCC2)n1-n1cccc1 225153153 ZVQGHFYOVDIMSK-UHFFFAOYSA-N 428.669 4.644 0 40 IJAB O=C(O)COc1ccccc1CN1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257337808 YUMSDNUGXUXPPF-IBGZPJMESA-N 440.927 4.762 0 40 IJAB CCCOc1c(Br)cc(C(=O)Nc2cc(OC)ccc2OC)cc1OCC 408554447 DYWWFDJJEHBAQB-UHFFFAOYSA-N 438.318 4.906 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]2C1 408673528 SQXLVMLLZYJYGE-COXVUDFISA-N 430.426 4.883 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408694550 JNWPHEUPPJCOTF-FQEVSTJZSA-N 446.475 4.562 0 40 IJAB O=C(NCc1nn(-c2ccccc2)c2c1CCC2)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 616158127 PCXGBSPVIRNDNL-HXUWFJFHSA-N 439.563 4.932 0 40 IJAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1c(F)cccc1Cl 684389 WZLIKLYMWOOMQH-LJQANCHMSA-N 430.892 4.887 0 40 IJAB Cc1ccc(Cl)cc1N1CCN([C@@H](c2cccs2)c2nnnn2C2CCCC2)CC1 1328327 AQTZSRWMEAWTBP-NRFANRHFSA-N 443.020 4.723 0 40 IJAB COc1cc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc(Cl)c1OC(C)=O 2430269 FJEFGMDRPGHKPO-TVPGTPATSA-N 442.201 4.550 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)N(CC)CC)c1C 2742275 FTBOUJSHTLUBCF-UHFFFAOYSA-N 436.961 4.550 0 40 IJAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ccc(C(=O)O)cc1 3243499 VJPAEEARVWDNTK-UHFFFAOYSA-N 431.517 4.708 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1 3401835 MQNUBDXVKNCDIA-NRFANRHFSA-N 435.321 4.655 0 40 IJAB CC(C)[C@@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3549012 ADTYKMUQYRJKEH-CQSZACIVSA-N 433.643 4.705 0 40 IJAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 6193486 RBOJZKVTAAFQSX-UHFFFAOYSA-N 440.588 4.516 0 40 IJAB CCOC(=O)c1c(NC(=O)c2nc(SCC)ncc2Cl)sc2c1CCCC2 8614296 KEPBJAAYVOVNDW-UHFFFAOYSA-N 425.963 4.611 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1 8707682 ACZFKVALEZQFNL-VWLOTQADSA-N 427.548 4.657 0 40 IJAB COc1cc(S(=O)(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)ccc1NC(C)=O 8746750 RVGXYKUSJOCNGP-UHFFFAOYSA-N 426.494 4.555 0 40 IJAB CCN(Cc1ccccc1)C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 8862382 YRJGPDSSRNUKCZ-UHFFFAOYSA-N 428.867 4.542 0 40 IJAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)C2=O 9125536 PARSKXVQERUORN-IQMFZBJNSA-N 441.915 4.572 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1 9168306 RXRMIBJXEFXLDU-UHFFFAOYSA-N 430.570 4.512 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2 9239275 YDDQTKMGXKRZFL-OALUTQOASA-N 427.961 4.509 0 40 IJAB CC(=O)n1c(S[C@H](c2ccccc2)c2nc3ccccc3[nH]c2=O)nc2ccccc21 9374925 RGTHHWHVZREAEE-JOCHJYFZSA-N 426.501 4.815 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9730134 YVPPMQJCEXBWDH-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB COc1ccc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 9782555 RESCSCGHRJVJNS-NOZRDPDXSA-N 430.504 4.827 0 40 IJAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 9805378 LZIVIWHXSXXRBA-LZYBPNLTSA-N 438.288 4.693 0 40 IJAB COCCn1c(SCc2ncc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3 9959247 KETNDHNVFFHTKL-UHFFFAOYSA-N 439.562 4.540 0 40 IJAB COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 12273721 LUAVTRBXZMSOJP-QFQXNSOFSA-N 446.503 4.963 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3cccnc3)o2)cc1 13029069 KYQIWUAHBHBXTF-UHFFFAOYSA-N 438.534 4.527 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1C 13098697 BVNNQZIDTSPKSY-UHFFFAOYSA-N 441.487 4.727 0 40 IJAB Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1 13479306 SSAZWUSSMIDYKX-QGZVFWFLSA-N 444.815 4.645 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccno1)c1ccccc1 13503545 MJZYPPOKVRFZDX-HSZRJFAPSA-N 429.451 4.518 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 13578962 FUGKKGZENJXXHW-KRWDZBQOSA-N 433.533 4.988 0 40 IJAB CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c12 13607850 PVWMDSBVZUGTRO-UHFFFAOYSA-N 438.911 4.536 0 40 IJAB CCOc1ccc(-c2cc(=O)n(CC(=O)N(Cc3ccccc3)c3ccccc3)cn2)cc1 13809345 SNYUTQDZOQKRLI-UHFFFAOYSA-N 439.515 4.542 0 40 IJAB CN(C)C(=O)[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)n1C)c1ccccc1 14201064 SUCXPCUMKVXARR-IBGZPJMESA-N 435.574 4.584 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 17096664 QRFJEZDDDASIRN-QHHAFSJGSA-N 429.712 4.871 0 40 IJAB CCCc1ncc(-c2onc(C)c2C)c([C@H]2CCCN2C(=O)Cc2ccccc2OC)n1 19525661 HRPYWZKWWOWBMB-HXUWFJFHSA-N 434.540 4.616 0 40 IJAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)Cc4ccccc4)C[C@H]23)cc1 19557630 NAAWOPRLFCWQSH-JCYYIGJDSA-N 440.587 4.754 0 40 IJAB CNc1nc([C@H]2CCCCN2Cc2ccccc2-c2ccccc2OC)nc2c1CNCC2 19710340 QWVMQBYLMQHOKN-XMMPIXPASA-N 443.595 4.567 0 40 IJAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1)C1=CCCCC1 23055099 YMBGEFVULGAJCT-UHFFFAOYSA-N 449.580 4.736 0 40 IJAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1Br 24759009 JQGATGOTHNWRCN-UHFFFAOYSA-N 445.357 4.701 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 27662857 UJHWKQUIPJTHGZ-FQEVSTJZSA-N 428.941 4.714 0 40 IJAB Cc1nn(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)o2)c(C)c1Br 27980722 QBYNMRGOXPFSJG-GOSISDBHSA-N 428.330 4.711 0 40 IJAB O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(Cc2cccs2)CC1 32102497 WAIHJFGJSJYIFM-DEOSSOPVSA-N 431.561 4.840 0 40 IJAB C[C@@H](NC(=O)Nc1ccccc1)C(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 32721805 RLEXZKWYEBJHNW-DVQUGTPSSA-N 425.532 4.610 0 40 IJAB CCCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)c3nc(CCCC)no3)nnc12 32761070 PFDVEIMCEDNOCE-HNNXBMFYSA-N 440.573 4.813 0 40 IJAB CC(C)CCN(CCC(C)C)C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O 36859413 ZVCJBBIIOKTUBN-AREMUKBSSA-N 443.632 4.672 0 40 IJAB C[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)Oc1ccc(Cl)cc1 41155685 RUEVFSBRJNRMBD-GFCCVEGCSA-N 435.705 4.955 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 44847830 KUCAVQAXCAVHNE-QYBDOPJKSA-N 446.572 4.960 0 40 IJAB CC[C@@H](NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(OC)c(OC)c1 44856828 PAZYFFYIOMPESS-OAQYLSRUSA-N 430.976 4.837 0 40 IJAB CN(C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)C1CCCC1 44900064 CVQWMHIEHMSQSG-UHFFFAOYSA-N 441.380 4.590 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)COc4ccc(Cl)cc4Cl)c3)nn12 57316953 DBMIYQWONBFCRU-UHFFFAOYSA-N 448.335 4.740 0 40 IJAB CC(C)C[C@@H](NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1 60367475 MUTRDCRCEUDCIO-HXUWFJFHSA-N 447.432 4.908 0 40 IJAB CC[C@H]1CCCCN1c1cc(SCC(=O)Nc2ccc(Br)cc2)ncn1 67255856 YNKXAZAQLAZAHY-INIZCTEOSA-N 435.391 4.739 0 40 IJAB Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN(C(=O)Cn3ccnc3C(C)C)C2)n1 72354202 PBEJAFGRJLPQFL-JOCHJYFZSA-N 434.559 4.846 0 40 IJAB COc1ccccc1-c1nccnc1[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 72358972 CHKKDSCPBKGTBM-SFHVURJKSA-N 426.520 4.582 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)C[C@@H](C)n4ccnc4)C3)noc2n1 72390243 YMXFLSNPSVPFOJ-HUUCEWRRSA-N 449.477 4.919 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4F)[C@@H]3C2=O)cc1 101254260 IXPCHQBOAOQVFT-VXNXHJTFSA-N 446.478 4.666 0 40 IJAB Cc1cc(C)cc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1 102834334 MUYWASHMUQRTBM-RKAKKKFESA-N 429.362 4.592 0 40 IJAB CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 103716888 DKVJBTXJKSRFPH-QGZVFWFLSA-N 429.358 4.928 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138181442 VWCIYGPHGXASEG-ILRDRHFLSA-N 441.549 4.894 0 40 IJAB C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccccc2OCc2ccc(C(=O)O)cc2)S1 222635044 ORCLPLOAOKBYGB-FNVCAUGXSA-N 445.544 4.948 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccc(C)cc1C 222637841 HDCCCOPENXFAHQ-JOCHJYFZSA-N 430.614 4.734 0 40 IJAB Cc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1NS(=O)(=O)c1ccccc1 223222868 WMPJIPKYQLDFAH-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 223781883 AXKNICUXVDPQED-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224022273 ZOWLFEKOGXXDDW-VWLOTQADSA-N 432.539 4.535 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)c2)c1 224142604 UZKXEXLLMCPXHT-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224305188 OTAKMEMLVUWMRK-LJQANCHMSA-N 428.548 4.517 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c1 224309410 PRARPVHQAXMMFW-UHFFFAOYSA-N 436.533 4.583 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cc(C)ccc1C 224596377 RPIYZWNDHWDIHM-VWLOTQADSA-N 436.596 4.721 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 225416053 VZHDOMKABZKOKF-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225549051 MPVNXHGVLUXHJZ-GOSISDBHSA-N 438.955 4.814 0 40 IJAB COc1ccc(NC(=O)CCc2nc(-c3ccc(Br)cc3)no2)cc1Cl 225819727 AJMMBXBLXZRCJX-UHFFFAOYSA-N 436.693 4.732 0 40 IJAB CC(C)c1ccc(C(=O)NC(=S)Nc2cc(/C=C/C(=O)O)ccc2Br)cc1 226356984 BACCZQXOXWGTMB-ONNFQVAWSA-N 447.354 4.797 0 40 IJAB COc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)on3)C2)c1 257237748 HHZCIYPUPFOWOL-CSCIYHFESA-N 449.595 4.761 0 40 IJAB Cn1cc(CC(=O)N2CCC[C@]3(C[C@@H](Oc4cccc(Cl)c4)CO3)C2)c2ccccc21 257247025 IXBBAIFXJJMEOY-BWKNWUBXSA-N 438.955 4.603 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C[C@@H]2C=CCC2)CC1 257341661 ZLIGHDJJZZCJQV-JOCHJYFZSA-N 430.592 4.949 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408595730 MQAHZVKPEQTSTE-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(C)cc2C)c1 408699510 XIYCRTLIUHBSGU-UHFFFAOYSA-N 425.488 4.899 0 40 IJAB COc1ccc(/C=C/C(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1OC 408714497 SBOWKSWBBALBJO-RIYZIHGNSA-N 435.524 4.723 0 40 IJAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c(C)c1 409235883 CRFAZDLUEFFYQW-FQEVSTJZSA-N 436.577 4.914 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)c1 409340766 ATVIRZHBOPTZRI-YVLHZVERSA-N 434.439 4.997 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(-c2noc([C@H]3CC(=O)N(C4CCCC4)C3)n2)cc1 544066732 MSUGPMLPBFNRMO-KRWDZBQOSA-N 431.496 4.639 0 40 IJAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)C(C)C)CC2)C(=O)N1 643580069 POSQGTWOHCVRSJ-QFIPXVFZSA-N 428.617 4.588 0 40 IJAB O=C(NC[C@H](c1ccccc1)c1nc[nH]n1)c1[nH]ccc1-c1c(Cl)cccc1Cl 1157830847 AXJBUTSDGGSWES-OAHLLOKOSA-N 426.307 4.669 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@H](O)c2ccc(-c3cccs3)cc2)c1 1775978538 SZYMBZFJZTZZSP-SFHVURJKSA-N 432.339 4.650 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1C 2644655 MBDDTSUPFZQJEW-UHFFFAOYSA-N 445.544 4.817 0 40 IJAB Cc1nn(C)cc1CNC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2769165 OQOUDDXUVLWOTM-UHFFFAOYSA-N 435.325 4.636 0 40 IJAB Cc1cccc(NC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 6442534 LUXSHQLSIKLMBF-UHFFFAOYSA-N 447.516 4.557 0 40 IJAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCC2)nc(-c2ccncc2)n1 8623000 WNBQSCZRXPWJNC-ZRBLBEILSA-N 447.627 4.536 0 40 IJAB biogenic,in-vitro COC[C@H](C)n1c(SCc2cc(Cl)c3c(c2)OCCCO3)nc2ccccc2c1=O 8855907 FXXSVDMFUISGPQ-AWEZNQCLSA-N 446.956 4.711 0 40 IJAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3C)CC2=O)c1 8915784 HWVUCQLVKUOFCY-HXUWFJFHSA-N 441.531 4.931 0 40 IJAB COc1ccc([C@H]2CC(c3ccc(OC)cc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1 9189849 ZICXSAQLNRJZON-XMMPIXPASA-N 444.487 4.621 0 40 IJAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc(C[C@@H](C)c2ccccc2)s1 9196957 MMCBSUWDVDCBLT-GFCCVEGCSA-N 444.944 4.757 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)c1 9200156 GTGSPXDNOCCKCM-QHCPKHFHSA-N 435.520 4.779 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)COc3ccccc3C)C3CCCCC3)n2)cc1 9355736 ZOJRXIGVLGUQJJ-UHFFFAOYSA-N 435.524 4.794 0 40 IJAB COc1cccc(-c2cc(OC(=O)COc3ccccc3OC)cc3sc(=O)oc23)c1 9430772 ZQMJEOIQTYBSJX-UHFFFAOYSA-N 438.457 4.523 0 40 IJAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(Br)c(C(F)(F)F)c1 9442668 PISNUUBPBUBBDN-CQSZACIVSA-N 445.260 4.910 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc12 9449222 VFEHFYIHXPVAEP-UHFFFAOYSA-N 449.931 4.951 0 40 IJAB Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccncc1 9463146 FWYMMNDRTOANLJ-FGZHOGPDSA-N 431.858 4.678 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)C(C)C)nc3ccccc3c2=O)cc1Cl 9493280 IHJLJUBVKYZWQS-OAHLLOKOSA-N 429.973 4.600 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3cccc(C)c3)c2)cc1 9540017 STAWERSVQXPVMK-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC1(C)N=C(SCC(=O)Nc2ccc(F)cc2)C(c2ccc(Br)cc2)=N1 9599248 UIWGDMJAIVDZFV-UHFFFAOYSA-N 434.334 4.897 0 40 IJAB O=C(CSc1nnnn1-c1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1 9631765 HFBSKWIJLXCEMD-UHFFFAOYSA-N 437.912 4.839 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N(C)Cc2ccccc2N2CCOCC2)c1 9883322 XKHSLRLJANNWQD-HHHXNRCGSA-N 443.591 4.952 0 40 IJAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)OCCC)c2)c1 9907848 YEMJOONVHVJVMT-UHFFFAOYSA-N 440.540 4.521 0 40 IJAB CCCOc1ccc([C@H]2CC(=O)Nc3sc(C(=O)c4ccco4)c(N)c32)cc1OCC 9910478 FZFLHJXCGCGPFX-CQSZACIVSA-N 440.521 4.816 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Cl)c1)N(CCN(C)C)C3=O 10233056 GIWICIIEMRTGIN-IBGZPJMESA-N 431.319 4.515 0 40 IJAB COc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1OCc1ccccc1Cl 10814980 AHJCHUVONJETIL-UHFFFAOYSA-N 430.976 4.967 0 40 IJAB CS(=O)(=O)c1ccc2nc(N(Cc3ccco3)C(=O)/C=C/c3cccs3)sc2c1 10835922 QTOUWDWOOLZAOH-RMKNXTFCSA-N 444.559 4.601 0 40 IJAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCCC3)CC2=O)cc1 12062219 GTXMUDYDALMGMQ-NRFANRHFSA-N 444.579 4.522 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccccc2Cl)CC1 12561695 MJJWGSCXQMEVQK-UHFFFAOYSA-N 430.335 4.930 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccccc2)cc1NC(C)=O 12605625 ATGWGEKFFWUDCJ-UHFFFAOYSA-N 442.562 4.747 0 40 IJAB C[C@H](NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cccc(Cl)c1 12631209 SDKLVWBFOLPGPT-HNNXBMFYSA-N 446.931 4.700 0 40 IJAB CCCOc1ccccc1NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12751081 WNWBXNYATYBTOW-UHFFFAOYSA-N 443.565 4.978 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1sc3nc(-c4ccco4)nc(C)c3c1C)CC2 12800221 BUUFXOFFGCZVTB-UHFFFAOYSA-N 449.532 4.784 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 12866097 MBPYIORHRCQZTE-IBGZPJMESA-N 430.932 4.594 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCC[C@H]1c1cccs1 12925703 WFYDTAFHKNADRW-KRWDZBQOSA-N 445.606 4.976 0 40 IJAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1sccc1C 13117839 WKGDLDJEFKCQGH-OAHLLOKOSA-N 433.599 4.815 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](NCc1nnc2ccccn12)c1ccccc1 14186178 DVPISMYBBBNAPR-HXUWFJFHSA-N 426.307 4.506 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)cc1 14398338 WAQTXYHPRBTCJU-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(C)c1 15941575 NZAPQTVNUDGFHX-UHFFFAOYSA-N 436.581 4.942 0 40 IJAB CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc1 16120594 BDXRHIUGDGZMOE-UHFFFAOYSA-N 429.369 4.893 0 40 IJAB COc1cc(Br)c(CCNC(=O)Cc2coc3cc(C)c(C)cc23)cc1OC 16965569 DSDYUABSPUTXEW-UHFFFAOYSA-N 446.341 4.731 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3)c3ccccc32)cc1F 17121107 MURZNPTWAFZWNU-UHFFFAOYSA-N 436.508 4.701 0 40 IJAB Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc4c(c3)CCCC4)s2)c1 17135520 LDYATXCPQTYSQR-UHFFFAOYSA-N 426.607 4.827 0 40 IJAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 18131137 DYSSYAGFHNDNJF-QFIPXVFZSA-N 449.016 4.644 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(Cl)cc2)C12CCCCC2 20732745 ZPHFAMLKRMSADM-NRFANRHFSA-N 426.944 4.867 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](NCc2ccccc2CN2CCOCC2)c2ccccc2)c1 23908544 KMKMNLDRYMLLCL-MHZLTWQESA-N 443.591 4.605 0 40 IJAB COc1cc(CN(C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)C2CC2)ccc1OC(F)F 24276934 VJXYUOSLYAXEHX-GFCCVEGCSA-N 448.491 4.534 0 40 IJAB C[C@H](NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccc(-n2ccnc2)cc1 32685512 AUKOPWWMQNKHCZ-KRWDZBQOSA-N 428.467 4.755 0 40 IJAB O=C(CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1)Nc1ccccc1F 33265129 MNVQKCNJLPBYIY-UHFFFAOYSA-N 446.507 4.995 0 40 IJAB COC(=O)c1cccc(NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1C 38858189 LYJMOXMZGRCRLB-UHFFFAOYSA-N 435.351 4.939 0 40 IJAB CC(C)N(C[C@@H]1CCCN(Cn2nc(-c3ccccc3)[nH]c2=S)C1)C(=O)OC(C)(C)C 40155462 WFIBUBMOUONKCN-GOSISDBHSA-N 445.633 4.923 0 40 IJAB CCOc1ccc2nc(NC(=O)c3cc(-c4ccc(OC)c(OC)c4)on3)sc2c1 46086076 MCPUXZLTWXPAJO-UHFFFAOYSA-N 425.466 4.620 0 40 IJAB CC(C)(C)OC(=O)NC(C)(C)c1noc(CNC(C)(C)c2cccc(C(F)(F)F)c2)n1 60377547 DGCMESDZGAGEMU-UHFFFAOYSA-N 442.482 4.873 0 40 IJAB C[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2N1 67197421 NXPPIUCXYHIVBE-RTHLEPHNSA-N 436.217 4.537 0 40 IJAB O=C(C1CCOCC1)N1CCCCC[C@@H]1C1CCN(c2nc3ccccc3s2)CC1 71890488 XJQNMLWWPHTUFJ-OAQYLSRUSA-N 427.614 4.711 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CCCN(C(=O)c3nccn3C)C2)n1 72356224 BJOZVTVSYGDXLX-IBGZPJMESA-N 442.485 4.753 0 40 IJAB O=C(Cc1cccnc1)N1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359582 QCFBTJIIMPMUDX-SFHVURJKSA-N 426.442 4.506 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c(F)c1 96315922 DLMQVVALRSWQEM-HSZRJFAPSA-N 435.547 4.788 0 40 IJAB COc1ccccc1CCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCCC2 96344438 IWTUTTLZWQUFTG-RUZDIDTESA-N 448.607 4.952 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 100982671 YXEPNMZUECRAEI-NJYVYQBISA-N 449.304 4.500 0 40 IJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 219354157 HHNRQLQICJPXLL-QFIPXVFZSA-N 431.492 4.714 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 222824202 MVZVBIXISMZNMY-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 222892006 HRBIGLCBJQWGIT-GOSISDBHSA-N 436.527 4.690 0 40 IJAB COC(=O)c1cc2cc(NC(=O)c3ccc(I)cc3)ccc2s1 223126561 ZDWJSCOQQFHRAX-UHFFFAOYSA-N 437.258 4.545 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223906363 ORTQCNFNGDLWGH-INIZCTEOSA-N 437.367 4.542 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224273284 XWHBWBSMZDAXKQ-INIZCTEOSA-N 440.952 4.757 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)c1 224645776 GEVDGOHSGLVIGY-IBGZPJMESA-N 430.589 4.618 0 40 IJAB O=C(O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 224942629 XFTUEYJUWZAWFW-UHFFFAOYSA-N 436.316 4.940 0 40 IJAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224946419 SHXWNLHQSHXVBW-NRFANRHFSA-N 436.596 4.721 0 40 IJAB Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCCC1 224980193 KCMJULZPWWZLBJ-UHFFFAOYSA-N 434.561 4.628 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225155289 XFALOASKFWGAAD-QFIPXVFZSA-N 445.003 4.978 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 225693310 RVJPNUNFXJJUHJ-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB c1ccc(COc2ccccc2CN2CCOC[C@H](Cc3ccc4cnccc4c3)C2)nc1 257201915 AJQAPJYUUYCZAA-HSZRJFAPSA-N 439.559 4.900 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)CC[C@@H](C)N3CCCC3)CC2)n1 257210169 BTNKDVFTKQPOFU-LJQANCHMSA-N 439.579 4.638 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC[C@H](c2cc(Nc3nccs3)cc(C)n2)C1 257224141 FAMDFZNQNOIRNZ-INIZCTEOSA-N 438.553 4.627 0 40 IJAB CC(C)[C@@H]1C[C@@]2(CCCN2Cc2ccc(S(C)(=O)=O)cc2)CO[C@H]1c1cccc(F)c1 257287673 PRARWSVNTGOXBA-SDHOMARFSA-N 445.600 4.998 0 40 IJAB Cc1cccc(C2(C(=O)N3CCOC[C@H](Cc4cccc5occc45)C3)CCOCC2)c1 257321672 WCRZRLOCQLXFCF-OAQYLSRUSA-N 433.548 4.507 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12 306127435 FYNQFHYRWLMAAZ-SJLPKXTDSA-N 446.580 4.773 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 408548765 UUJHDFRHSNNSAA-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2cccc(C)c2)cc1 408614170 ZITCOJIFHVNHPC-UHFFFAOYSA-N 442.625 4.723 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)S(C)(=O)=O)cc1 409027835 HULKVJJOUOVCCV-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1 606440324 JBMNRMBHYBLKAK-OAQYLSRUSA-N 447.535 4.823 0 40 IJAB biogenic COc1ccccc1C(=O)N1CCN(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)CC1 611659292 ZNLURCLJWXUZQK-FQEVSTJZSA-N 443.547 4.591 0 40 IJAB O=C(NCc1cccc(-n2ccc(C(=O)O)n2)c1)OCC1c2ccccc2-c2ccccc21 685945063 ROPCLMZMXKFPIN-UHFFFAOYSA-N 439.471 4.609 0 40 IJAB COc1ccc(OC)c(CNc2c(C)c(C)nc3cc(-c4ccc(OC)c(OC)c4)nn23)c1 1340860 MGYVGMUENITMDC-UHFFFAOYSA-N 448.523 4.660 0 40 IJAB Cc1cc(C)c2oc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc(=O)c2c1 2237045 LVZQSBVCGVMRTQ-UHFFFAOYSA-N 441.509 4.945 0 40 IJAB Cc1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 2771331 TVYOZMHVVVTKLT-UHFFFAOYSA-N 434.499 4.952 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)c1C 3363062 AXBYUOHJBLSMPJ-UHFFFAOYSA-N 445.548 4.760 0 40 IJAB CC(C)C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)c1ccc(Cl)nc1 4898671 XAEUVROSQGAAQU-NRFANRHFSA-N 427.976 4.851 0 40 IJAB Cc1ccc2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 8385058 RGBNXLBXECTJLN-SFHVURJKSA-N 431.941 4.533 0 40 IJAB COc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1OC 9205176 FWFDBXYTVUBAKW-OAHLLOKOSA-N 425.485 4.592 0 40 IJAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccncc3)sc2c1 9239832 DQAKBQLYHXAFAR-HXUWFJFHSA-N 425.469 4.856 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)c2C)no1 9283376 RQYHZOHNFVSNRP-UHFFFAOYSA-N 442.686 4.785 0 40 IJAB Fc1cc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)ccc1Cl 9293549 WQFFPBVYTVNRFG-VXKWHMMOSA-N 431.858 4.678 0 40 IJAB NC(=O)c1ccsc1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 9497801 ZGGMAXMENKWZQR-UHFFFAOYSA-N 435.530 4.900 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3cccs3)n2-c2cc(C)ccc2OC)o1 9562020 VWHJZPHLXCJVRF-UHFFFAOYSA-N 441.534 4.985 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccccc2)c1 9633375 GAKSBEKVXAHGCE-UHFFFAOYSA-N 444.516 4.702 0 40 IJAB O=C(Nc1cc2c(cc1[C@@H](O)c1ccc(Br)cc1)OCCO2)c1cccs1 9846179 RDOQEAUOLCMCAN-IBGZPJMESA-N 446.322 4.616 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 10357560 GUVRYOBKPDMOPZ-UHFFFAOYSA-N 438.549 4.612 0 40 IJAB Cc1oc(-c2cccs2)nc1COC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 10801180 MLAXKCJRJKBZGV-INIZCTEOSA-N 425.510 4.699 0 40 IJAB Cc1cc(N2CCN(C(=O)c3ccccc3OCc3ccc(F)cc3)CC2)nc(C(C)C)n1 11077306 BAZCMHINILYIAB-UHFFFAOYSA-N 448.542 4.589 0 40 IJAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 11692847 JGCLUPJKQSWUFA-KGLIPLIRSA-N 429.303 4.675 0 40 IJAB biogenic COc1cccc(COc2coc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc2=O)c1 11963418 QNEDYDHPKDDVBS-UHFFFAOYSA-N 442.880 4.743 0 40 IJAB CCN(c1ccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)cc1)C(C)C 12555649 BKIFEWUZDSQLPE-QJOMJCCJSA-N 442.523 4.805 0 40 IJAB Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)ccc2o1 12746151 NFQWYBJBNCKFJB-UHFFFAOYSA-N 441.896 4.843 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 12809068 ZTEBBRKUCJVWKB-UHFFFAOYSA-N 449.313 4.646 0 40 IJAB CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(Cc2c(F)cccc2Cl)C1=O 12875270 CSYOGLCKGHHESN-UHFFFAOYSA-N 430.907 4.856 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2csc(-c3cccs3)n2)c1 12898962 KBCRSWJCLUSTKL-UHFFFAOYSA-N 449.623 4.771 0 40 IJAB COc1ccc(NC(=O)CN(C)Cc2csc(-c3cccc(Br)c3)n2)cc1 12986328 YNBCRUMHMKCHPQ-UHFFFAOYSA-N 446.370 4.652 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1C 13149465 FQOZLINSQLTFNJ-UHFFFAOYSA-N 447.535 4.932 0 40 IJAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)N2CCCCC2)cc1 13681712 GZUPHUVMAWRWMX-UHFFFAOYSA-N 441.380 4.586 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)NCc1cccs1 13955507 XAUHBQNAUFRPMQ-DEOSSOPVSA-N 429.545 4.790 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 14034632 UNXWFRZRILKZPE-UHFFFAOYSA-N 438.549 4.802 0 40 IJAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccnn1Cc1ccccc1Cl 14671349 WLEWDFJZCRGASF-UHFFFAOYSA-N 442.306 4.860 0 40 IJAB O=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccccc1 15826641 RXHKKFIBQNETSZ-UHFFFAOYSA-N 430.888 4.810 0 40 IJAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccccc2OC(F)F)NC(=S)N1 15913810 IMQAVLPZMWTYFG-KRWDZBQOSA-N 437.899 4.681 0 40 IJAB Cc1ccc(Cl)c(O[C@@H](C)c2nnc(SCC(=O)NC3CCCCCC3)n2C)c1 17101019 VVPPLDNNNSBJIO-HNNXBMFYSA-N 437.009 4.848 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 18247619 FCVOJQGHGGDHIQ-ZNZDAUKMSA-N 442.309 4.594 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC(c3ccc(-c4cccc(C(N)=O)c4)cn3)CC2)cc1 19687841 JALGZGIXEPPQDZ-UHFFFAOYSA-N 441.575 4.840 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860943 TXCOVICSAVXXMI-HXUWFJFHSA-N 449.016 4.645 0 40 IJAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)c3ccccc3n4CC)ccc21 19936856 OVLKDWFASYNFJR-UHFFFAOYSA-N 435.505 4.543 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3F)ccc21 20766415 WBUPCFTXEPTDDN-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB C=C1c2ccccc2C(=O)N1CC(=O)N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1 21437356 GARUCNHIAUGCMF-VWLOTQADSA-N 428.557 4.959 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2c[nH]nc2-c2cccs2)c(OC)c1 22195823 LDUOVHASBJNROU-QFIPXVFZSA-N 432.505 4.927 0 40 IJAB COc1ccccc1CN(Cc1nc(=O)c2oc3ccccc3c2[nH]1)Cc1cccs1 24816776 UYEWXXHXXUJWFT-UHFFFAOYSA-N 431.517 4.942 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)c3ccccc3SC[C@@H]3CCCO3)CC2)cc1 25917470 QMHBSLASZNZXPF-NRFANRHFSA-N 439.577 4.701 0 40 IJAB O=C(c1cc(Br)c(Br)s1)N1CCO[C@H](c2ccc(F)cc2)C1 31176473 JIIDGNUJJFHNRB-LBPRGKRZSA-N 449.139 4.626 0 40 IJAB O=C(Cc1csc(-c2ccccc2Cl)n1)NC[C@H](c1ccccc1)N1CCCC1 32841493 GQWXTDYPVSTGNY-OAQYLSRUSA-N 425.985 4.959 0 40 IJAB COc1ccc([C@H]2[C@H](C(=O)NCCc3cccs3)CCC(=O)N2c2ccc(C)cc2)cc1 32988797 UTCKKHMJNRGUPY-NOZRDPDXSA-N 448.588 4.908 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)cc2N(C)C1=O 41155970 CKKBQSUNMCESAQ-OAHLLOKOSA-N 436.895 4.915 0 40 IJAB COc1cccc(-c2nc(CC(=O)Nc3nnc(CCc4ccccc4)s3)cs2)c1 44903560 FODAGZOHSPJHCL-UHFFFAOYSA-N 436.562 4.637 0 40 IJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 44904314 LQKQMRXULXFYOJ-IBGZPJMESA-N 441.018 4.880 0 40 IJAB C[C@@H](CNC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1nc2ccccc2s1 58008046 MCZVKDMEUVYUNH-HNNXBMFYSA-N 449.605 4.766 0 40 IJAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)c2sc(-c3ccc(C)o3)nc2C)C1 58326791 KSVNNUNHINJAFA-HNNXBMFYSA-N 431.945 4.691 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)cc1 67216921 AVYCVISMZGNAAI-UHFFFAOYSA-N 449.601 4.781 0 40 IJAB Cc1ccc(-c2cc3c(SCC(=O)NCc4ccc(F)cc4F)nccn3n2)cc1C 67290045 LUPCKZXGOLBGHB-UHFFFAOYSA-N 438.503 4.700 0 40 IJAB Cc1ccccc1NC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2F)c1 68741388 GDAVFPQAMOXZMJ-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2ccc(O)cc2)CC1 72393946 KJOMKZFNQPWOLS-UHFFFAOYSA-N 438.499 4.574 0 40 IJAB Cc1nc(-c2ccccc2F)sc1[C@H](C)NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)C 95399520 DLQCIRWWEBPJIP-GUYCJALGSA-N 434.581 4.557 0 40 IJAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4ncoc4C(C)C)nnc23)cc1 95457486 FFUISUJGRFPBHT-UHFFFAOYSA-N 431.521 4.746 0 40 IJAB COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2 96114382 ANXKEKJQJQPNQX-MRXNPFEDSA-N 442.423 4.638 0 40 IJAB biogenic Cc1cc(Br)ccc1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 101059509 FHSGQKXPCKTPQN-NILVNCKXSA-N 449.780 4.937 0 40 IJAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(C(=O)c6ccccc6)CC5)(C4)C2)C3)cc1 101120085 UHHJYIWTSWJHKP-JZLQPTSESA-N 442.603 4.818 0 40 IJAB C[C@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)[C@@H]1C[C@H]2CC[C@H]1C2 101157592 OELLNEOIZQVBDK-OTRWWLKZSA-N 428.458 4.970 0 40 IJAB CCC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 102518599 TWUJKUHHYLPPTB-DODAUVCRSA-N 429.516 4.905 0 40 IJAB CCOc1cc(C(=O)Nc2ccccc2CC)cc(I)c1OCC 107596777 AETSIZIAZCQTCP-UHFFFAOYSA-N 439.293 4.903 0 40 IJAB O=C1N/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)N1Cc1ccc(Br)cc1 111505555 IYKJUZPVZIQWSF-QGOAFFKASA-N 444.329 4.515 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 138708178 VBZGEIKKVKGGPZ-CALCHBBNSA-N 429.303 4.502 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3ccc(CN4CCc5ccccc54)cc3)CC2)c1C 216428889 GXZSVNWBTJFNRE-UHFFFAOYSA-N 425.576 4.829 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222499008 SFNWMGVUOHTMFB-LJQANCHMSA-N 426.941 4.786 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 222726877 NEXQBJYHERDQTM-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 223272672 XTPPFQYWSPKMNI-IBGZPJMESA-N 428.548 4.662 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223856482 JXHBOZONFAHDCI-GOSISDBHSA-N 442.987 4.757 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 223891952 MQFHYMAPNYZGJP-KRWDZBQOSA-N 446.950 4.642 0 40 IJAB C[C@H](NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(F)cc1 224336353 MBSQIWMABJZKRP-HNNXBMFYSA-N 446.931 4.795 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224456830 GMEUPOXMVFBDRU-HXUWFJFHSA-N 442.625 4.675 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224665855 MSGSJRROKREPNV-IBGZPJMESA-N 426.988 4.975 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)c(OC)c1 224802139 ZMTMFZNNFAZUGV-YADHBBJMSA-N 436.581 4.832 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225446485 JCHPQXLJWBPHQF-PMACEKPBSA-N 445.003 4.710 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 225570119 DNZRGUVBRLXHGW-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB O=C(c1ccccc1)c1ccccc1C(=O)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225729552 KPGJXWPRMXVLOM-SFHVURJKSA-N 440.421 4.625 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225796672 FHXIKABLMIOMEZ-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB CCNc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N[C@@H]3Cc2ccccc2)s1 257207074 BGFPBVHFEPOPPC-IKVZYYAVSA-N 438.641 4.630 0 40 IJAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C)ccc2OCC(=O)O)C1 257228457 FTXUCLFWEBDFCK-QZNHQXDQSA-N 431.916 4.599 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)CC(C)(C)C)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 257333616 YCHHSMVJIQBJOA-GOSISDBHSA-N 440.563 4.556 0 40 IJAB Cc1cc(C)c2c(CC(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnccn5)o4)CC3)coc2c1 257334465 YFZZFSRPVMCLPA-IYARVYRRSA-N 445.523 4.522 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OC 409360889 PKNPGHIXDILEFA-YBFXNURJSA-N 431.897 4.667 0 40 IJAB O=C(c1cncc(-c2ccc3c(c2)CCO3)c1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 568933465 MJUBKZLWSHBBKA-UHFFFAOYSA-N 438.531 4.655 0 40 IJAB Cc1ccc(CN2CCC(N3C(=O)NCCc4ccccc4[C@@H]3c3ccccc3)CC2)cn1 1615529245 GUEMJGGLZKGISW-MHZLTWQESA-N 440.591 4.712 0 40 IJAB O=C(NC[C@@H]1CCN(c2ccccc2F)C1)NC[C@H](Cc1ccccc1)c1ccccc1 1632395491 UYMRKRLAJPIGRR-UPVQGACJSA-N 431.555 4.978 0 40 IJAB Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccc(F)cc1 627357 JTNANUJMBFZQDI-UHFFFAOYSA-N 426.425 4.507 0 40 IJAB O=C(OCc1ccccc1)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 991328 OUNYNYFZBVWGTD-UHFFFAOYSA-N 436.261 4.607 0 40 IJAB CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)s1 1371506 GWKQNGVZSDNQRQ-UHFFFAOYSA-N 440.594 4.521 0 40 IJAB O=C(OCc1cccc(F)c1)c1cccc(-n2nnnc2SCc2cccc(F)c2)c1 1441901 LVRMGFHRSYHSOI-UHFFFAOYSA-N 438.459 4.590 0 40 IJAB CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc(C(=O)OC)c1C 1465888 VVCCLHNKWGAJIB-UHFFFAOYSA-N 437.517 4.790 0 40 IJAB COc1cc(OC)c(-c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1OC 2263546 RHTNUFXHQDECKG-UHFFFAOYSA-N 437.308 4.852 0 40 IJAB CCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 2369915 DCUTXYJFDIFGER-JXFKEZNVSA-N 445.585 4.672 0 40 IJAB Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2s1 2631105 OANZRQRYEWNHJU-UHFFFAOYSA-N 437.546 4.682 0 40 IJAB COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccccc1Cl 2889765 QSSYIAJCEIMIKO-UHFFFAOYSA-N 431.897 4.881 0 40 IJAB COc1ccc(Br)c(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c1 3398697 HDPQEDUXODUVHZ-UHFFFAOYSA-N 449.326 4.851 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 4933791 YHGXHXTZNBXLKF-RVKDJADKSA-N 430.629 4.877 0 40 IJAB CCCc1nc2ccccc2c(NC(=O)CN(C)CCc2ccc(OC)c(OC)c2)c1CC 8816754 LVNZRZAWNZEZEP-UHFFFAOYSA-N 449.595 4.880 0 40 IJAB CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C 9278546 VDOZEIFKVSFGEG-UHFFFAOYSA-N 425.535 4.866 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)sc2c1 9367297 PKBRYPVALZKAEQ-HZPDHXFCSA-N 443.594 4.524 0 40 IJAB Cc1ccc(C)c(-n2cnnc2SCC(=O)N[C@@H](c2ccccc2)c2cccs2)c1 9477295 QRCQCGZWUIIEKM-QFIPXVFZSA-N 434.590 4.944 0 40 IJAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(F)cc1Cl 9631667 VWQZPJAUFQSRGK-UHFFFAOYSA-N 439.221 4.925 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc2c(c1)OCCO2 9711908 XSBCWZLZYBDYSG-UHFFFAOYSA-N 439.533 4.769 0 40 IJAB Cc1cccc(C(=O)n2nc(NCc3ccc(F)cc3)nc2NCc2ccc(F)cc2)c1 9907534 PBPDHSVGYKNODO-UHFFFAOYSA-N 433.462 4.777 0 40 IJAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)CC1=O 10461895 JKYFDYVJPWAPOB-OAHLLOKOSA-N 448.350 4.833 0 40 IJAB Cc1ccc(OCc2nnc(SCc3ccc(I)cc3)o2)cc1 10475564 CJLHTPBAGOPBTH-UHFFFAOYSA-N 438.290 4.854 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 11160283 CBUQFYQDEHNBLN-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccccc1 11666674 AYRFJQUKJWQLHI-NJDAHSKKSA-N 449.304 4.500 0 40 IJAB Cc1c(C(=O)N[C@@H](c2ccccc2F)c2nccn2C)oc2ccc(Br)cc12 12558957 UBJANIHOTZAITJ-SFHVURJKSA-N 442.288 4.896 0 40 IJAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1ccccc1C(=O)NCc1ccco1 12791392 DLQFRJVEWVHZKT-XMMPIXPASA-N 445.544 4.589 0 40 IJAB CCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1c(Cl)cccc1Cl 12859300 ASHRJXHDUYDCTK-OAHLLOKOSA-N 448.327 4.826 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cccc(C)c1C)CC2 12873278 ZGTDHYHAHQTVSW-VWLOTQADSA-N 436.577 4.968 0 40 IJAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)ccc12 16042635 ZTGBVQGVOWZSFF-VBKZILBWSA-N 431.529 4.899 0 40 IJAB biogenic CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1O 16161846 NHMLLJKYAYDXTO-JYWRCUDFSA-N 449.370 4.715 0 40 IJAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1 17191153 WFSDLXDNGCRZPT-UHFFFAOYSA-N 447.390 4.981 0 40 IJAB O=C([C@@H](Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1)N1CCCC1 17665772 LXRYGYJFLUYWMP-KRWDZBQOSA-N 444.354 4.955 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 18017320 FOBFZQNKXJREPX-GOSISDBHSA-N 444.560 4.688 0 40 IJAB COc1ccc(CN2CCC([C@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c(F)c1 19236865 YKJALMIXNAZPRP-SANMLTNESA-N 447.554 4.921 0 40 IJAB Cc1cccc(CC(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)c1 19765089 PNBDEBVTYMTXSD-QHCPKHFHSA-N 446.526 4.781 0 40 IJAB COc1cc([C@H]2CC(=O)c3c(C)nn(-c4nc5ccccc5s4)c3C2)cc(OC)c1OC 19817341 WSBHWCICRVUAOK-CQSZACIVSA-N 449.532 4.729 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccccc1OCC 19818207 JNHLJVVLTQCQGJ-XZOQPEGZSA-N 449.551 4.596 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2Cl)CC1 20528853 CCFPOWVJHYCTDM-UHFFFAOYSA-N 448.394 4.869 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(Cl)cc2)n2c1nc1ccccc12 20638193 WAPHPHQCZQDPFH-PMACEKPBSA-N 425.916 4.605 0 40 IJAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 22928862 JAIXMWPKMDTQEN-GOSISDBHSA-N 447.048 4.537 0 40 IJAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 24573205 WVQMZRHXHBXSIP-UHFFFAOYSA-N 430.982 4.652 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NCC(=O)Nc1ccc(C(F)(F)F)cc1 25046950 ZEZLAVGJLPAFSL-UHFFFAOYSA-N 436.352 4.800 0 40 IJAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)s1)NCc1nnc2ccccn12 25065733 LCPPVEOPJIFOTM-PKNBQFBNSA-N 439.338 4.550 0 40 IJAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(F)c2)CC1 26533425 UXTGAOCVAXRGDS-UHFFFAOYSA-N 445.498 4.505 0 40 IJAB COCCNC(=O)c1c(NC(=O)c2oc3cc(C)ccc3c2C)sc2c1CCCC2 27793956 SPGZVGNMOFKFHP-UHFFFAOYSA-N 426.538 4.618 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cc(Br)ccc1F 32817306 FETZOTLBXQLPFL-UHFFFAOYSA-N 426.307 4.557 0 40 IJAB CC(C)[C@@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1nc2ccccc2[nH]1 32892800 DYQAPMZHAROONT-JOCHJYFZSA-N 431.515 4.894 0 40 IJAB O=C(NCCSc1ccccc1)C1CCN(Cc2ccc(Br)cc2)CC1 38836559 XVTPALQBCVLXPK-UHFFFAOYSA-N 433.415 4.570 0 40 IJAB CSc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(C)cc2)cc1 44904107 GFEGRESEFDWBNH-UHFFFAOYSA-N 446.638 4.703 0 40 IJAB Cc1cc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)ccc1F 57428692 VRMNGXBPBSTBDX-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB Cn1c(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c(Br)c2ccccc21 58416718 FAJSTTZFJZFZAS-MRXNPFEDSA-N 429.314 4.751 0 40 IJAB CN(CC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1)Cc1cccc(O)c1 72308185 JGQGZTHGYCSAAX-OAQYLSRUSA-N 429.476 4.541 0 40 IJAB CC[C@H](Oc1ccccc1Cl)C(=O)N(C)CC1CCN(C(=O)Nc2ccccc2)CC1 95451301 OAOLAJRBERAUQO-NRFANRHFSA-N 443.975 4.900 0 40 IJAB CCCCC(=O)Nc1oc2c(C)cccc2c(=O)c1-c1cc(OC)c(OC)c(OC)c1 101192260 IVUMYNMECQXYQQ-UHFFFAOYSA-N 425.481 4.923 0 40 IJAB biogenic COC(=O)c1sccc1N/C=C1/C(=O)N(c2ccc(C)c(C)c2)C(=O)c2ccccc21 102921649 FVIVQPCSEHWHBQ-CPNJWEJPSA-N 432.501 4.792 0 40 IJAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 103458015 LQKZKLFCIIATAJ-FQRRRRRDSA-N 448.950 4.597 0 40 IJAB O=C(C1CCN(Cc2c(Cl)cccc2Cl)CC1)N1CCN(c2ccccc2)CC1 113952581 RVHTVDDQNJWCMT-UHFFFAOYSA-N 432.395 4.554 0 40 IJAB Cc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 219625274 UQDFBHRZNGZBGI-LJQANCHMSA-N 430.614 4.716 0 40 IJAB C[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222929245 XSLFNVHMXASTBB-IBGZPJMESA-N 448.588 4.882 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 223612824 CFFMWPVOZATTLS-NRFANRHFSA-N 430.976 4.613 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3cccc(OC(C)C)c3)c2)cc1 223957930 CTPQXWVDIWLHKG-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 223990156 RFNPKBOBNDLIEX-JOCHJYFZSA-N 428.598 4.511 0 40 IJAB COC(=O)c1ccc(C)c(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)c1 225534116 JOEDOPXFNBZIJI-UHFFFAOYSA-N 438.524 4.986 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1 225621106 DZEIVXAUDBQXKT-XMMPIXPASA-N 434.967 4.659 0 40 IJAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@@H]4CCC[C@@H](C)[C@H]4C)c23)C1 245228443 YHJSWKLUVTWZPI-YWTNHNAXSA-N 428.646 4.885 0 40 IJAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 245228454 YXSWDKBKANUSDC-DBSRCYSRSA-N 440.927 4.980 0 40 IJAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 245228455 YXSWDKBKANUSDC-JWVYWZTKSA-N 440.927 4.980 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 257303846 SIZNSPNEQZQNCL-INIZCTEOSA-N 446.573 4.606 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CCCCC2)CC1 257334443 YFWSEPZSMGEOEX-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB CSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1 408556271 HJFWNWYLPPNCMA-IBGZPJMESA-N 440.590 4.601 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)cc1C 408596808 VBGNCRAOZSFPJK-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1 408601386 GHPFGVFGWSLKOH-UHFFFAOYSA-N 444.597 4.701 0 40 IJAB CCCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1C 408625808 UFWMNORGVWOLSE-UHFFFAOYSA-N 434.867 4.608 0 40 IJAB CC1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 408703778 GZYACTMKJWYQQC-QHCPKHFHSA-N 428.985 4.986 0 40 IJAB CC(C)C[C@H](NC(=O)Nc1cccc(Oc2ccccc2)c1)c1nc(-c2nc[nH]n2)no1 541089776 HBCWLVFMWMMLHZ-SFHVURJKSA-N 433.472 4.556 0 40 IJAB CN(CCN(C)C(=O)C1(c2cccc(Cl)c2)CC1)C(=O)C1(c2cccc(Cl)c2)CC1 614143314 LKGAJHHWUUNLEG-UHFFFAOYSA-N 445.390 4.674 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)c1 1224911 MAAKNOHBYSZVRT-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1365811 CJTKWJOFLZZIQW-HXUWFJFHSA-N 449.473 4.566 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(C)n1C 2619431 GBMVIFFSPKXJLM-UHFFFAOYSA-N 446.532 4.593 0 40 IJAB O=C(COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)c1ccc(Cl)s1 3302441 CKZVDAJXGWVQKV-JKSUJKDBSA-N 431.941 4.523 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1 3403557 HHDKGWMAKXXFOZ-INIZCTEOSA-N 446.878 4.729 0 40 IJAB COc1ccc([C@H](CNC(=O)/C=C/c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1 3432768 GNRGMTIHNLKSMA-PTHHNIJRSA-N 440.499 4.867 0 40 IJAB O=C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1ccc(Cl)cc1 5459995 AJGRAYCWYRMZBQ-UHFFFAOYSA-N 428.669 4.735 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](N[C@@H](C)c2ccc(-n3cncn3)cc2)c2ccccc2)c1 7664632 MNWKOVXZYAPSDN-NBGIEHNGSA-N 425.536 4.915 0 40 IJAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(c2nc(-c3ccc(C)cc3)cs2)C1)C(=O)c1ccccc1 8715704 POLRJXGVHCQEFB-TZIWHRDSSA-N 448.544 4.676 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1C)c1ccc(-c2ccccc2)cc1 8924509 VPECAMSSUAZDFT-QGZVFWFLSA-N 429.549 4.514 0 40 IJAB COc1cccc(C(=O)Oc2ccc3cc(-c4ccc(OC)cc4OC)c(=O)oc3c2)c1 9042832 VHKXLVCOXWAIBQ-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1nncs1 9209467 WVGGFTJZUWWGOR-OAHLLOKOSA-N 430.272 4.701 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)cc1C 9328162 MDLXVQDEDHNLEY-UHFFFAOYSA-N 429.973 4.936 0 40 IJAB CC(C)n1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccco1 9583229 VYDGGQLBRJMQCO-UHFFFAOYSA-N 439.310 4.751 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)n2C(C)C)cc1 9646552 WCXNTRXIFFLACT-UHFFFAOYSA-N 429.546 4.551 0 40 IJAB CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](c2ccccc2)n2c(nc3ccccc32)N1 10060186 FTZGBFQVEWGCTA-AREMUKBSSA-N 449.558 4.674 0 40 IJAB CO[C@H]1CCC[C@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccccn2)C1 12089192 CDIOBOIXETZOBJ-VXKWHMMOSA-N 430.552 4.581 0 40 IJAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241739 WLVUZFCQZRQMRA-DHIUTWEWSA-N 446.551 4.535 0 40 IJAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)o2)cc1 12635481 MZQYBYIYJSWRJM-INIZCTEOSA-N 438.553 4.905 0 40 IJAB O=C(Cc1c(F)cccc1Cl)Nc1ccnn1Cc1cc(Br)cs1 12793634 PZIVYMYSUKWONJ-UHFFFAOYSA-N 428.714 4.729 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4cccc(C(C)=O)c4)c(C)c13)CCC(C)(C)O2 12900299 CXMDNXZMWGKELU-UHFFFAOYSA-N 449.503 4.597 0 40 IJAB biogenic Cc1cccc(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1 13612072 BYQPSOLMNJSYFP-VWLOTQADSA-N 434.561 4.725 0 40 IJAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1 13897760 JYCYKAUQTZTGCN-HXUWFJFHSA-N 434.923 4.588 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)nc2ccccc12 16207304 GMXAFOLHHDKBSW-UHFFFAOYSA-N 447.470 4.741 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 16362664 OGCYVPRJDSEFMW-SANMLTNESA-N 430.573 4.742 0 40 IJAB CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccc(C)c(Cl)c1 16843842 XKWYUEPLXJLNLN-UHFFFAOYSA-N 429.904 4.913 0 40 IJAB Cc1cc2cc(C(=O)N3CCC[C@@H](c4cc(N(C)C)nc(-c5cccnc5)n4)C3)ccc2o1 19126366 GHDGBQBPJAKFFJ-HXUWFJFHSA-N 441.535 4.679 0 40 IJAB CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C(N)=O)cc1 19632071 BXVJENXYCHMRFS-ZWKOTPCHSA-N 440.565 4.771 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccccn2)nc2c1CCCN2CCc1ccccc1 19706779 DBXRSSHAJCGOSA-XMMPIXPASA-N 441.579 4.543 0 40 IJAB CNc1cc(CN(C)Cc2cc(-c3ccccc3)ccc2OC)nc([C@H]2CCCCN2)n1 19709944 DWWYMANPRIAANO-HSZRJFAPSA-N 431.584 4.641 0 40 IJAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nn12 20609736 BGUUOWNFCMFZSN-UHFFFAOYSA-N 442.342 4.820 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 20634798 ZDMARLANJIAGAU-MRXNPFEDSA-N 447.318 4.822 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)cs1 21840970 LTSVBSMHIFFADN-UHFFFAOYSA-N 448.544 4.832 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@H](N[C@H](CN1CCOCC1)c1ccccc1)c1ccccc1 22913346 UCGRXRYZBQJUJN-KAYWLYCHSA-N 439.559 4.755 0 40 IJAB O=C(c1ccc(OCc2ccccc2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23957293 BOTBOLAPONALGL-UHFFFAOYSA-N 443.572 4.833 0 40 IJAB CC(C)OCc1ccccc1CNS(=O)(=O)c1ccc(Br)cc1Cl 28043718 LBVZCLOMFVPYAC-UHFFFAOYSA-N 432.767 4.506 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C 33089244 QPMVKIHVQFFSTQ-LSDHHAIUSA-N 439.353 4.632 0 40 IJAB C[C@H]1CCC[C@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)[C@H]1C 34896116 YHJSWKLUVTWZPI-DFEOGRTESA-N 428.646 4.885 0 40 IJAB COc1ccc(-c2csc(-c3cc(NC(=O)c4ccccc4C)n(C)n3)n2)cc1OC 35683127 PEODKWYSFGTEIW-UHFFFAOYSA-N 434.521 4.789 0 40 IJAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1cccs1 36379649 BZGCKIVKAUHLJM-CJFMBICVSA-N 434.561 4.562 0 40 IJAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)n2)cc1 36748377 VXWNPDUVFSUXFA-OAHLLOKOSA-N 445.350 4.871 0 40 IJAB COc1ccc(-n2cc(-c3nc(-c4ccccc4OC)no3)c3ccccc3c2=O)cc1 38487247 PXTXZYJIIXCWBS-UHFFFAOYSA-N 425.444 4.725 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1 57327963 HXASRXXZGAUXQC-UHFFFAOYSA-N 444.560 4.992 0 40 IJAB Cc1oc(-c2cccc(Cl)c2)nc1Cn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 64977416 MAIIQZQGNCYJFW-UHFFFAOYSA-N 434.858 4.967 0 40 IJAB COc1ccc([C@H](C)Nc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 67288443 LBRBKJDCHRQFNM-HNNXBMFYSA-N 425.916 4.542 0 40 IJAB CC[C@H](NC(=O)COc1ccc(C)cc1C)c1noc(-c2cccc(Br)c2)n1 72275058 ZGYRJZIIWSKXIU-KRWDZBQOSA-N 444.329 4.762 0 40 IJAB Cc1cccc(CN2CCC[C@@H](c3ccc4c(NCc5cccc(C)n5)n[nH]c4n3)C2)c1 72374474 RDVNDHTWTGNUGP-OAQYLSRUSA-N 426.568 4.961 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccccc3)no2)CCN(Cc2ccc(OC)cc2)CC1 72393980 GXSKDEUVMDPZCM-UHFFFAOYSA-N 434.536 4.738 0 40 IJAB Cc1ccc(C(=O)N(Cc2ncc[nH]2)c2cccc(F)c2)cc1NC(=O)c1ccccc1 78996381 PWOJPKNUXFILFE-UHFFFAOYSA-N 428.467 4.957 0 40 IJAB CS(=O)(=O)Cc1cccc(C(=O)N(c2cc3c(cc2Cl)OCO3)C2CCCCC2)c1 89484373 ZQAFOQUDGVRJHN-UHFFFAOYSA-N 449.956 4.593 0 40 IJAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)Cc3ccc(C)c(O)c3)cc2Cl)n1 95993616 HXKSZBVLWQEIKU-MRXNPFEDSA-N 440.931 4.548 0 40 IJAB CCOC(=O)N[C@H](c1ccc(OC)cc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1 100081753 WETKGAXXUYZMEI-HSZRJFAPSA-N 431.488 4.864 0 40 IJAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 102518609 QBVYKBZNOALQIC-WNLYKICVSA-N 435.479 4.884 0 40 IJAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1cccc2ccccc12 138654320 FZMFHXBTPVLQMH-HXUWFJFHSA-N 438.483 4.528 0 40 IJAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 220443644 CDYWMYXXVGJUTK-OAHLLOKOSA-N 446.475 4.550 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 223216576 ZYVWQJMHRBDYGW-MHZLTWQESA-N 442.603 4.931 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223544433 YDQHFHAGASLWBZ-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(C)c1 223839736 IEKHHXQLQWLGIF-GOSISDBHSA-N 433.017 4.825 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)c1 224541947 PGJHQLZOJOIECQ-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 224756266 LNWUKIHGIZHOHP-UHFFFAOYSA-N 434.577 4.737 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 224971797 VEIOXNVWAGWORC-XMMPIXPASA-N 438.612 4.811 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 225040047 ZLPGNNSQGWLOBH-NHCUHLMSSA-N 432.564 4.859 0 40 IJAB CC(C)[C@H](C)NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 225204209 ABQSQUHAYAVDOH-AWEZNQCLSA-N 443.396 4.734 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 225407915 SOWVGLOIIISVRF-WOJBJXKFSA-N 440.584 4.529 0 40 IJAB CC[C@H](NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccc(OC)c(OC)c1 225720996 FAKDECAKNMIZNL-SFHVURJKSA-N 427.570 4.577 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1ccccc1 408561889 WOIWZUKKXYJLAW-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB CCOc1ccc(Br)cc1C(=O)OCC(=O)c1ccc(Br)cc1 408585712 HMGXZAJRCBLBET-UHFFFAOYSA-N 442.103 4.650 0 40 IJAB COc1ccc(C(=O)[C@H](CC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408690040 ZLPDXPAYOIHDFK-DEOSSOPVSA-N 436.529 4.610 0 40 IJAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC 409094152 CZBHCYPRQNFICD-RGZVIEDOSA-N 441.933 4.514 0 40 IJAB COC(=O)[C@@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1cccs1 509171525 MWNIAWULNNSVRS-QHCPKHFHSA-N 436.508 4.999 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1cccc2c1OCCO2)Nc1ccc(F)cc1 536292155 HXXXVPRYSANAGL-UHFFFAOYSA-N 438.480 4.580 0 40 IJAB CC[C@@H]1Oc2cc([C@@H](C)NC(=O)N3CCC[C@@H](c4nc5ccccc5o4)C3)ccc2NC1=O 608741912 ZHKIYWCVLJRJPP-MDYRTPRTSA-N 448.523 4.588 0 40 IJAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1ccccc1)CC2 643564824 IHVQDXWIXIUBBL-UHFFFAOYSA-N 448.607 4.953 0 40 IJAB COc1ccc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cc1 643564983 AMMSDODQIGYFJR-UHFFFAOYSA-N 436.596 4.541 0 40 IJAB CCCC[C@@H](CC)C[n+]1nc2c(Br)c3nsnc3c(Br)c2[nH]1 1857775976 OODFLNYVWHTIPG-MRVPVSSYSA-N 448.208 4.597 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c(C)c1 904258 BJVVMYMEMUCCHC-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB Cc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1C 923140 MMGPBGUZACTMOD-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB CCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCC3 1223159 VDBQYXXAGDWYBG-UHFFFAOYSA-N 426.563 4.879 0 40 IJAB Cc1sc(NC(=O)COc2ccccc2)nc1-c1ccc2c(c1)C[C@H](C)N2C(=O)C1CC1 1366334 KQHQJBPLBRRTJN-HNNXBMFYSA-N 447.560 4.824 0 40 IJAB COC(=O)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1C(=O)OC 1698731 LHTYBKIAJLBTMN-UHFFFAOYSA-N 442.360 4.905 0 40 IJAB COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)Cc1cccs1 2316479 XZKXLAGKHLXBMB-UHFFFAOYSA-N 430.576 4.627 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 2425043 CVHRRADLZFJMNA-GOSISDBHSA-N 438.892 4.970 0 40 IJAB CC(C)(C)OC(=O)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2556581 HNTQGIGXULALQP-IBGZPJMESA-N 443.521 4.647 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)cc1 2643336 DNQVSGRLUYSAQZ-UHFFFAOYSA-N 439.537 4.545 0 40 IJAB COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1cc(C)ccc1C 2889788 NYZKKHIHOJKTDM-UHFFFAOYSA-N 425.506 4.845 0 40 IJAB O=C(c1ccccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1 3626034 FIFDVZFCMSONTO-UHFFFAOYSA-N 425.598 4.937 0 40 IJAB COc1cc(OC)cc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)c1 4359797 QDYIPWLQULJKGO-UHFFFAOYSA-N 427.570 4.529 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccccc1CC)S2 9239412 ZRVKCPVHHVGXMI-PMACEKPBSA-N 441.988 4.844 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9350958 KPLIERGPRFYIPI-UHFFFAOYSA-N 443.609 4.636 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NC[C@H](c4ccco4)N4CCCC4)cc3)o2)cc1 9460372 MALUEAUBIREQTB-JOCHJYFZSA-N 442.519 4.872 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnnn2Cc2cccs2)c2ccccc2)c1 9831833 KORMFYAQGWBGTM-FQEVSTJZSA-N 435.578 4.872 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@H](C(F)(F)F)C3)cc2)c1C 9931551 DPOOCDPQYAKKMJ-KRWDZBQOSA-N 440.487 4.519 0 40 IJAB O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 9953831 PTOQVHHRWOWOMG-UHFFFAOYSA-N 427.545 4.610 0 40 IJAB O=C(COc1ccc(C2SCCCS2)cc1)NCc1ccc(CN2CCCC2)cc1 9992422 KLYLTPUNRWZLBH-UHFFFAOYSA-N 442.650 4.846 0 40 IJAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 10014398 XDHHBPNLCIGJCH-VIFPVBQESA-N 430.839 4.867 0 40 IJAB Cc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10434493 PRJZYUKNPHIZFB-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Br)cc2s1 12140805 PMZPCLDUMMPFLX-SOFGYWHQSA-N 436.400 4.728 0 40 IJAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)COc2ccc(F)c(Cl)c2)C1 12238508 QLEMOTQEHNOYSV-LJQANCHMSA-N 440.906 4.540 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 12468569 IBTVECZJKBMLHS-OALUTQOASA-N 431.521 4.747 0 40 IJAB COc1ccc(NC(=O)c2nnc(CSc3nccn3-c3cccc(C)c3)s2)cc1 12520292 KGJVBXIWQZIBMK-UHFFFAOYSA-N 437.550 4.585 0 40 IJAB CCCOc1ccc(NC(=O)NCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1OCCC 12930284 KGHDUDLWGPSHOH-INIZCTEOSA-N 447.963 4.917 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 13146395 DCJBOBYKKWJQHI-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nnc(-c3cccc(Cl)c3)n12 13547098 VBDLRFAGDLFKOG-BKUYFWCQSA-N 445.931 4.598 0 40 IJAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 14091731 MDYIODGXXXGMPB-UHFFFAOYSA-N 430.961 4.590 0 40 IJAB Cc1ccccc1Cn1cc(C(c2c(O)n[nH]c2C)c2c(O)n[nH]c2C)c2ccccc21 14134643 AGJCTKWTZDSWOY-UHFFFAOYSA-N 427.508 4.652 0 40 IJAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1 15947173 RRMJACAZYSLNFX-NRFANRHFSA-N 433.533 4.774 0 40 IJAB Cc1cc(C)n2cc(CSc3cc(C(F)(F)F)c4cc5c(cc4n3)OCO5)nc2n1 16283446 KERCMAQTLSNZIR-UHFFFAOYSA-N 432.427 4.934 0 40 IJAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)cc1 17096614 RLWGWFBYRABQKM-UHFFFAOYSA-N 429.549 4.727 0 40 IJAB Cc1ccc2c([C@@H](O)CN3CCC4(CC3)C[C@@H](O)c3cc(C)c(C)cc3O4)c(C)[nH]c2c1 19219594 IWTSXYYPRIADLF-RPWUZVMVSA-N 434.580 4.786 0 40 IJAB CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2scnc2C)C1 19528957 ODYKVISMBPZZHJ-SANMLTNESA-N 447.604 4.638 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccc(C)s2)C1 19529015 LPGWBRGFFMDUGZ-SANMLTNESA-N 432.589 4.935 0 40 IJAB COc1cccc(C(=O)N2CC[C@](Cc3ccc(-c4cccs4)cc3)(C(=O)N(C)C)C2)c1 19580131 LDTDMIVBNDCBQU-AREMUKBSSA-N 448.588 4.587 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2)CC1 19700224 SFNRPEWPRLCYLC-UHFFFAOYSA-N 426.560 4.907 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccccc1 19820154 YCHCUTBWSPKGAD-RPWUZVMVSA-N 439.515 4.660 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 22273575 WJLKWMWNXSLAQV-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB Cc1nc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n(C[C@H]2CCCO2)c1C 24513384 PUEXXGHGIUZOTN-SJLPKXTDSA-N 442.610 4.922 0 40 IJAB O=C(Cc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 27795077 ALELPVGLCMSGJX-UHFFFAOYSA-N 439.968 4.787 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4C)cc3n2)cc1 32125430 XJSGBKCRNKLWST-UHFFFAOYSA-N 445.548 4.563 0 40 IJAB CCSc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 38756834 LWPCHFZEFWZVQO-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2C)cc1 38771562 VSKNJBXRTUISSR-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1cc(OC)ccc1Cl 44900421 LULPZSIWRNACIZ-GOSISDBHSA-N 440.887 4.530 0 40 IJAB CSc1ccc(CNC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)cc1 49401826 GRNDMGRMJJHTGX-UHFFFAOYSA-N 434.565 4.524 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)c1 57487427 CWSQLSWRLRMMOH-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1 58158466 JNJNLESTULZCHA-IBGZPJMESA-N 449.547 4.995 0 40 IJAB Cc1nc(CCc2nc3ccccc3[nH]2)cc(NCC2(c3ccccc3)CCOCC2)n1 72373327 SEXGNCJLQWPWMK-UHFFFAOYSA-N 427.552 4.607 0 40 IJAB COc1ccccc1CCCNC(=O)COc1ccc2ccccc2c1Br 218904755 MASJOCRMHHLZOL-UHFFFAOYSA-N 428.326 4.739 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1C 223438534 RMXFHXKLPYGNKC-NRFANRHFSA-N 442.625 4.976 0 40 IJAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(O)cc1 223849509 WJEIPKACLZRGMU-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(O)cc1 223849568 WJEIPKACLZRGMU-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccccc1 224366574 ZBABGJXGZNYUAR-UHFFFAOYSA-N 446.547 4.635 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 224513705 VQDXTFMDXUVOQW-FQEVSTJZSA-N 437.367 4.624 0 40 IJAB O=C(CSCc1ccc(Cl)cc1F)Nc1ccc(I)cc1 224731468 AFLYEFNEGUPWDB-UHFFFAOYSA-N 435.689 4.956 0 40 IJAB COc1ccc2c(c1)CCC[C@H]2NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225587678 VBMVICGOWGXHBJ-HSZRJFAPSA-N 430.951 4.894 0 40 IJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 225637707 VOKCBJDYBBDCNT-RUZDIDTESA-N 443.547 4.687 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1NC(=O)c1ccccc1F 408550236 BWNATOGWEZIYCH-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB CCCCOc1ccc(C(=O)N2CCN([C@@H](CCC(=O)O)c3ccc(C)cc3)CC2)cc1 408612139 UNEVRZBBDIMSED-DEOSSOPVSA-N 438.568 4.538 0 40 IJAB COc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(F)cc3)n2C)cc1Br 409206004 LLQIZWSSEPKYGH-QOCHGBHMSA-N 435.318 4.713 0 40 IJAB O=C(N[C@H]1CCc2c(F)cccc21)c1ccc(C(=O)N[C@H]2CCc3c(F)cccc32)s1 509084725 PYGPXGXIELNOKF-PMACEKPBSA-N 438.499 4.861 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@@H]1CCOc1ccc(-c2noc(C(F)(F)F)n2)cc1 585266814 PZVCJVFSKQCSLR-CQSZACIVSA-N 427.423 4.924 0 40 IJAB Cc1cc(-c2cc(C(=O)NCc3cccc(Cn4ccnc4)c3)c3c(C)noc3n2)c(C)o1 642222018 HMUMKBUJJMJUAE-UHFFFAOYSA-N 441.491 4.583 0 40 IJAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)C1 643573892 PLBMGKQFRUWKHB-UHFFFAOYSA-N 446.595 4.523 0 40 IJAB CCOc1ccccc1Oc1coc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2c1=O 1290111 NNGZHDSQNYRRIU-UHFFFAOYSA-N 446.411 4.932 0 40 IJAB biogenic Cc1ccc2c(=O)c(OCC(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)oc2c1 1907488 IHJKOAPKMKAYQO-UHFFFAOYSA-N 428.440 4.801 0 40 IJAB COc1cccc(-c2c(NC(=O)c3ccccc3)n(-c3ccc(C)cc3)nc(C)c2=O)c1 2226034 MAUSIMLNQIROGE-UHFFFAOYSA-N 425.488 4.777 0 40 IJAB CCOc1ccccc1N1C[C@H](C(=O)Nc2cc3oc4ccccc4c3cc2OC)CC1=O 3364892 ZDNXFOSAOSWFJQ-MRXNPFEDSA-N 444.487 4.985 0 40 IJAB O=C(c1cnc2nc3ccccc3n2c1)c1cc(Cl)cc(CSc2ncccn2)c1O 3436547 JRTVFTCKSRIAGW-UHFFFAOYSA-N 447.907 4.555 0 40 IJAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1Cc1ccc2c(c1)OCO2 3656126 WSFOJMAAWFTTMH-JOCHJYFZSA-N 447.393 4.545 0 40 IJAB Cc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)s2)cc1 8601148 PUVQIYXGCUFZLD-UHFFFAOYSA-N 427.957 4.686 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cc(C2CC2)nc2ccccc12 8708156 ZGTLSAIHRZKJQH-UHFFFAOYSA-N 438.325 4.552 0 40 IJAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)Cc1ccccc1 8831222 NPBRAVLDIWRGHZ-UHFFFAOYSA-N 443.576 4.908 0 40 IJAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@@H]2C(=O)N1CCOCc1ccccc1 8989974 DXKZNQKDLRKXJK-XDZXDJIYSA-N 437.539 4.942 0 40 IJAB COc1ccccc1-c1nc2c3ccccc3nc(SCC(=O)c3ccccc3)n2n1 8991716 QUFFERWBLAEQPJ-UHFFFAOYSA-N 426.501 4.928 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2 9239274 YDDQTKMGXKRZFL-MOPGFXCFSA-N 427.961 4.509 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccccc3)c(C)s2)ccc1F 9494521 VZLPOCZMQLXAQZ-UHFFFAOYSA-N 447.557 4.540 0 40 IJAB CC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)Oc2ccccc21 9593067 GNUWCPJAFZLUQY-NRFANRHFSA-N 429.501 4.716 0 40 IJAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1cccc(-c2nc3ccccc3s2)c1 9595863 GAQZTIHRCSHQQS-UHFFFAOYSA-N 434.546 4.728 0 40 IJAB Cc1ccc(NC(=O)[C@H](OC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2ccccc2)cc1 9634967 UBIJZMSEFXUDRX-JTHBVZDNSA-N 446.528 4.721 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3Br)[nH]2)c(C)n1C1CC1 9727424 NHPNFZTUAQVHAY-UHFFFAOYSA-N 431.359 4.962 0 40 IJAB CSc1cccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c1 9835110 PCUBVJKTXZSCFS-MRXNPFEDSA-N 438.574 4.801 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccco1 9869434 AFBYWGGAGDGPFZ-OAHLLOKOSA-N 430.599 4.998 0 40 IJAB CC(C)N(C(=O)Cn1ncc(Cl)c(Cl)c1=O)c1ccc(Nc2ccccc2)cc1 10211855 ZSKBHFATPDAICT-UHFFFAOYSA-N 431.323 4.735 0 40 IJAB COCCc1ccc(-c2csc(NC(=O)c3cc4cnn(C(C)C)c4nc3C)n2)cc1 10448606 WGRCADSAPJOWET-UHFFFAOYSA-N 435.553 4.885 0 40 IJAB COc1cc2c(cc1OC)CN(c1ncc(-c3ccsc3)c(-c3nccs3)n1)CC2 12328022 BLLXZEXOUOWNDK-UHFFFAOYSA-N 436.562 4.909 0 40 IJAB O[C@H](COCc1ccccc1Cl)CSc1nnc(-c2ccco2)n1-c1ccccc1 12549672 NHNIAYPPMLISMH-GOSISDBHSA-N 441.940 4.851 0 40 IJAB CCc1cccc2c(C(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)c[nH]c12 12632245 IREKFJBRJWDREZ-AREMUKBSSA-N 425.488 4.533 0 40 IJAB Cc1ccc([C@H](NC(=O)CCc2nc(=O)c3c4c(sc3[nH]2)CCC4)c2cccs2)cc1 12740188 VYPPQBNKZNQGNB-QFIPXVFZSA-N 449.601 4.682 0 40 IJAB Cc1sc(NC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)nc1-c1ccc(F)c(F)c1 12760227 LZXBVWKDOYZJJP-LBPRGKRZSA-N 443.475 4.539 0 40 IJAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12782889 BZPYHLHUEGDCSM-CSKARUKUSA-N 431.363 4.904 0 40 IJAB O=C(Nc1ccccc1I)c1cc(Br)ccc1Cl 13058774 RAPPBKLHPXUFCI-UHFFFAOYSA-N 436.474 4.959 0 40 IJAB Cc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 13497799 DXMYUTOFBBDKCE-XMMPIXPASA-N 433.577 4.827 0 40 IJAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4ccc(F)cc4F)ccc23)cc1 13573837 ZKRDQRORTXQTTJ-UHFFFAOYSA-N 437.398 4.764 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3ccccc3Cl)cc2)cc1 13674556 VAVVTPZYJZLMAS-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB COc1cc2c(cc1/C=C/C(=O)N1CCC[C@H]1c1ccc3c(c1)OCCCO3)O[C@@H](C)C2 14184160 YMPGQPLNFRVYDU-VFMTZTSHSA-N 435.520 4.557 0 40 IJAB CCOc1ccc(-c2nc(-c3ccc(N(CC)S(C)(=O)=O)cc3)cs2)cc1OC 14236544 MDWBHTKGJGJFDS-UHFFFAOYSA-N 432.567 4.670 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1nc2ccc(F)cc2s1 14383675 FTJUGAVINLRSKF-CQSZACIVSA-N 447.557 4.559 0 40 IJAB CCOc1ccc(CN(CC)CC(=O)N[C@H](c2ccccc2)c2cccs2)cc1OC 14813588 LIHCOASKSYCMDF-RUZDIDTESA-N 438.593 4.883 0 40 IJAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 15859639 MWMPMSRJMZGJQX-QGZVFWFLSA-N 446.370 4.733 0 40 IJAB O=C(Cc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 16044619 JYKARCPOYUTUAL-NRFANRHFSA-N 434.337 4.968 0 40 IJAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3nc4ccccc4s3)c2C1 19081539 SDCMTISJLLHHFE-UHFFFAOYSA-N 444.564 4.823 0 40 IJAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCN1C(=O)c1ccc(F)c(Cl)c1 19239845 YGHZPAQVDIDYRJ-HXUWFJFHSA-N 439.922 4.683 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4ccc(C)cc4C)C3)cc2N1 19500914 PWZBKINEXBLNDF-MBOZVWFJSA-N 449.521 4.626 0 40 IJAB Cc1noc2nc(C3CCN(C(=O)c4cc(C(C)(C)C)nn4C)CC3)cc(C(F)F)c12 19564861 VPCFFYDLSFDUME-UHFFFAOYSA-N 431.487 4.520 0 40 IJAB CCc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)o1 19689868 MLSYXQOKYWNGNN-GOSISDBHSA-N 439.947 4.699 0 40 IJAB COc1cccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)c1 19694419 CMODGWXPJAMLOT-JOCHJYFZSA-N 434.515 4.725 0 40 IJAB O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1ccccc1Br 20765372 MSHIGJFMFZNFDL-UHFFFAOYSA-N 441.148 4.819 0 40 IJAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1 22274570 REPWZYTVFCDXTA-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 23054926 RUBXRLXEFYXMPQ-UHFFFAOYSA-N 432.505 4.520 0 40 IJAB Cc1ccc(NC(=O)O[C@H](C)N2CCCCC2)cc1NC(=O)O[C@@H](C)N1CCCCC1 31628698 OQKMHXAEYVZMPK-MOPGFXCFSA-N 432.565 4.756 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 31705356 DWIFWGHLEDDHPK-UHFFFAOYSA-N 446.532 4.684 0 40 IJAB Cc1ccc(CNC(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)cc1 32986000 WACAPEQAAPOASF-UHFFFAOYSA-N 445.592 4.698 0 40 IJAB CCCc1c(C(=O)Nc2nccs2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026847 OWRXGIMYDOCBKR-UHFFFAOYSA-N 430.493 4.737 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)c1 35144845 ZSRLVFITBXTVFY-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1sc(NC(=O)CN(C(=O)c2cccc(Cl)c2)C2CCCCC2)c(C(N)=O)c1C 35292394 PXOAJABNKKVJTA-UHFFFAOYSA-N 447.988 4.531 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)S[C@@H](C)c1nc(N)nc(Nc2ccccc2)n1 40018159 UHKQLUGNULTMOV-UONOGXRCSA-N 442.976 4.981 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)cc1 44885743 BTAXHCOZALUCPE-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB Cc1ccc2c(Nc3ccc(OC(F)(F)F)cc3)c(C(=O)N3CCSCC3)cnc2n1 49004907 MQIWYZPLYSLSCA-UHFFFAOYSA-N 448.470 4.769 0 40 IJAB COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1OC 57326881 ZUVWXVDTNXHMST-UHFFFAOYSA-N 428.080 4.619 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1 57488211 KPVSWATYWVHNNF-UHFFFAOYSA-N 429.611 4.805 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)COc2ccc(F)cc2F)n1 72372632 DIMHYEWSRKMVLQ-IBGZPJMESA-N 444.507 4.919 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)CCC2 72372887 AEBWYJSITGTJTM-OAQYLSRUSA-N 447.608 4.523 0 40 IJAB COc1cc(NC(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)cc(OC)c1OC 95480299 PZXYUATUFSRMAE-QGZVFWFLSA-N 428.916 4.980 0 40 IJAB COC(=O)c1[nH]c2ccccc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 100827428 LVKGHLGEIZLFGS-VRTLLEBXSA-N 431.330 4.627 0 40 IJAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)CC1 101341810 RGBKNQPTVAWOIS-IYBDPMFKSA-N 441.524 4.518 0 40 IJAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(O)C[C@H](c3ccco3)CC2=N1 102483138 URZGKTIEKJFVGG-VOIUYBSRSA-N 426.476 4.910 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220697942 YETBBYIEFZCDON-XIKOKIGWSA-N 447.359 4.555 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222715247 WBOJCAOFDNOWRC-LJQANCHMSA-N 442.625 4.569 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 222842780 ZUIVTWGQCMJOIY-JOCHJYFZSA-N 430.976 4.613 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 223067223 NACMGLYPLSLGPO-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224083409 ZXIREMHFAZVTSC-QFIPXVFZSA-N 428.576 4.805 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 224137794 LLCBGBZXSRUPLL-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224314703 PXIRKROWSHYYPE-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)COc2cccc(Cl)c2)cc1 224570676 YLZKJWXYJBOTBK-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224631751 APSSBMWZZBFOGV-VWLOTQADSA-N 436.596 4.537 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224840426 QVYDKFXMLYJHBH-INIZCTEOSA-N 436.980 4.656 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2CC)cc1C 225172599 GXQFWALAHUPXKR-DHIUTWEWSA-N 433.581 4.737 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NC3CCCCCC3)cc2)S(C)(=O)=O)c1 225227990 NIJXFHALJDXNCB-UHFFFAOYSA-N 428.598 4.722 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225244055 CAVDAKDHERXECV-RTBURBONSA-N 442.575 4.834 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225575369 ARBNRQNJJHOCDJ-INIZCTEOSA-N 436.980 4.654 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 225782520 RIAWKSMSUMPIOE-HBVBNRCBSA-N 432.520 4.963 0 40 IJAB COc1ccccc1[C@@H]1CCCN1c1ncc(C(=O)O)c(COc2ccccc2Cl)n1 257212802 CEZQKGDMWYCSCJ-IBGZPJMESA-N 439.899 4.757 0 40 IJAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257244841 INAPSAWHAUROSY-SFHVURJKSA-N 430.483 4.814 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)N1CCCCC1 257331349 XSMAYUWHIDACND-OAQYLSRUSA-N 441.019 4.681 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)cc(C)c1)C1CCCCC1 408622443 OLWNRZHTCIZLIW-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C1=O 409014364 OZMDQBCENRWMGV-GIBJHAEVSA-N 441.933 4.514 0 40 IJAB CC(=O)c1csc(C(=O)Nc2cccc(N(C)C(=O)c3cc(C(C)=O)cs3)c2)c1 592601173 SAZUKFPVJQAVGL-UHFFFAOYSA-N 426.519 4.744 0 40 IJAB COC1CCC(Cc2cncc(-c3cccc(C)c3C)c2)(C(=O)NC2CCN(C)CC2)CC1 643550255 AYJRPFSPZHKOBZ-UHFFFAOYSA-N 449.639 4.694 0 40 IJAB O=C(c1cc(=O)c2ccccc2o1)N1CCS[C@@H]1c1ccc(F)c(Br)c1 1565523204 IYJCRZJOOPNTQA-LJQANCHMSA-N 434.286 4.582 0 40 IJAB Cc1cc(Oc2coc3cc(OC[C@H](O)CN4CCCC4)ccc3c2=O)cc(C)c1Cl 1810989 NKZUEHSHUVZSNA-QGZVFWFLSA-N 443.927 4.691 0 40 IJAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1 2360452 ICANMQWYZXZTIL-QGZVFWFLSA-N 444.564 4.969 0 40 IJAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)OC(C)C)cc1 2445981 CKDUZFGOAXEHTC-UHFFFAOYSA-N 447.944 4.552 0 40 IJAB COc1cccc(-n2c(S[C@H](C)C(=O)N(C)c3ccccc3)nc3ccccc3c2=O)c1 3362980 OLRJUSSJUUCROC-QGZVFWFLSA-N 445.544 4.538 0 40 IJAB CCCCC1CCC(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)CC1 4671407 XZCITKUFCNLBIO-XTXLOEGASA-N 426.022 4.852 0 40 IJAB O=C1Nc2cc(Cl)ccc2N=C[C@@H]1NC(=O)[C@@H](c1ccccc1)c1ccccc1Cl 5722858 MQLJQWXJBSGWQS-SFTDATJTSA-N 438.314 4.965 0 40 IJAB CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(F)cc1C 8439304 GAETTXKMOZEBDD-UHFFFAOYSA-N 431.485 4.913 0 40 IJAB COc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1 8871391 XTGWRMZJBLAHLT-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB COc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCc1ccccc1 9187996 IYSPUXZXSQKWRL-UHFFFAOYSA-N 436.552 4.911 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 9215813 CLSJSZMKCIYEEX-FQEVSTJZSA-N 432.501 4.933 0 40 IJAB COc1ccccc1CNc1nc(-c2cccnc2)nn1C(=O)c1cccc2ccccc12 9288939 DQSGGDPXVNAMIM-UHFFFAOYSA-N 435.487 4.803 0 40 IJAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1 9427621 XMVLCXUPCFMRSY-UHFFFAOYSA-N 443.594 4.730 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(Br)c(Cl)c1)CC2 9497151 ITDIRPCGBSBGNU-GQCTYLIASA-N 436.733 4.718 0 40 IJAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccccc3)sc2c1 10187516 KWYPIOGIPVPACI-UHFFFAOYSA-N 436.558 4.612 0 40 IJAB O=C(Nc1ccccc1Br)c1cccc(NS(=O)(=O)c2ccccc2)c1 10331626 RSJYSJCRSFHYGJ-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccccc2Cl)cc1 10338583 SSKAMGHXODRRHO-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)NCCOc1ccc(-c2ccc(F)cc2)nn1 10509472 MEFCLGQCVOWTDQ-UHFFFAOYSA-N 434.496 4.523 0 40 IJAB CC(=O)N(c1cccc(Cl)c1)c1nc(COc2ccc(Cl)cc2C(N)=O)cs1 11114792 BMROXGGMVVWXQI-UHFFFAOYSA-N 436.320 4.812 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3c2=O)cc1 11865095 PVXMQFZGWPWLNP-UHFFFAOYSA-N 436.485 4.853 0 40 IJAB biogenic CCOC(=O)[C@@H](CC)Sc1nnc(COc2cccc(C)c2)n1-c1ccc(OC)cc1 12493703 LPBFRENEUDRPRD-HXUWFJFHSA-N 441.553 4.597 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 12636740 JQEYDHQHKDASFU-UHFFFAOYSA-N 432.090 4.843 0 40 IJAB C[C@@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1 12753054 ZXYBVEGQMCKOOR-GFCCVEGCSA-N 441.837 4.805 0 40 IJAB Cc1ccc(CN(CCc2ccccc2)CC(=O)Nc2cccc(C(=O)NC3CC3)c2)s1 12807960 CPDDFHDFUJLWHM-UHFFFAOYSA-N 447.604 4.632 0 40 IJAB COc1ccc2c(Cn3cnc4scc(-c5ccc(C)cc5)c4c3=O)cc(=O)oc2c1 12986910 SQJXNNGRNBRQNK-UHFFFAOYSA-N 430.485 4.597 0 40 IJAB COCCCNC(=O)/C(=C/c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1 13041300 QIICHATTXGYKAX-PTGBLXJZSA-N 441.531 4.835 0 40 IJAB Cc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1ccc(F)cc1 13610772 WIUYGQSXEPXBMQ-UHFFFAOYSA-N 429.377 4.818 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 13841869 HUFDSKYQQHXIAD-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB CSc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 14135460 DPBLJIQNSCGUHU-UHFFFAOYSA-N 432.611 4.679 0 40 IJAB COc1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 14226468 YALQUSOLPKDNAO-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 14251783 XOXBNMLQHXVNLA-KRWDZBQOSA-N 429.954 4.829 0 40 IJAB CCOC(=O)C1=C(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)NC(=O)N[C@H]1C 14357103 LJVKBCLFUUEOTK-HNNXBMFYSA-N 449.532 4.619 0 40 IJAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1C[C@@H]1CCCO1 16753282 YJYDBNMPKNIQRF-YEJXKQKISA-N 444.318 4.813 0 40 IJAB CCN(C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1ccccc1 19008981 KDQMLMWDJIDQLL-UHFFFAOYSA-N 428.941 4.832 0 40 IJAB O=C(c1ccncc1)N1CC[C@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1 19344222 WIBOMAMVCGBYLB-AWEZNQCLSA-N 443.454 4.501 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cccc(OC)c2)C1 19591192 HDCKFSMSLDCCGJ-MUUNZHRXSA-N 442.559 4.573 0 40 IJAB NC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)CCc2ccccc2)CC1 19700411 HPXQCSLNVABBRW-UHFFFAOYSA-N 426.560 4.623 0 40 IJAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1 20411902 UMXQBBLXLXAAOJ-UHFFFAOYSA-N 439.518 4.735 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 20452308 GHRNNDSWXYKHLG-LJQANCHMSA-N 440.540 4.515 0 40 IJAB O=C(C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(Br)cc1 21216506 XEZAHCRQFAFTTO-MRXNPFEDSA-N 445.260 4.838 0 40 IJAB Cc1sc2nc(CN3CCOCC3)nc(Sc3nnc(C4CCCCC4)o3)c2c1C 23967940 WOEWOKBLZGZADX-UHFFFAOYSA-N 445.614 4.722 0 40 IJAB CN(CC(=O)Nc1ccccc1Cl)C(=O)C1(c2ccc(Br)cc2)CCC1 24647551 JRSOLFMAKMEKDW-UHFFFAOYSA-N 435.749 4.621 0 40 IJAB COc1ccc([C@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCCC2)cc1 27583095 VEJOUNKMZPBPSG-QHCPKHFHSA-N 430.976 4.769 0 40 IJAB COc1ccc(OC)c(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(C)cc2)c1 28527848 RBHZXKGPHVIROQ-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB COc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(O)c(OC)c2)N(c2ccccc2)C3=O)c1 31807912 OLSHPFSMMWWRPD-XMMPIXPASA-N 427.460 4.549 0 40 IJAB CC(C)(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 32116595 MMFSRVXLUUJHLH-UHFFFAOYSA-N 448.342 4.822 0 40 IJAB COc1ccc2ncc(C(=O)c3ccccc3)c(N3CCN(c4ccc(F)cc4)CC3)c2c1 36370355 SGMYNLMLMIQHEA-UHFFFAOYSA-N 441.506 4.940 0 40 IJAB COc1ccc(Oc2cc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc2OC)cc1 36395760 JODKAORFHBBITB-IBGZPJMESA-N 442.512 4.834 0 40 IJAB CSc1ccc(CNC(=O)c2nnn(-c3ccccc3Cl)c2-c2ccncc2)cc1 38487872 RFAQDHZTLIIBFP-UHFFFAOYSA-N 435.940 4.635 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 39916597 BCAMLYMWKBFXFS-HXUWFJFHSA-N 448.466 4.650 0 40 IJAB COCc1nn2c(nnc3c(=O)n([C@H]4CCCC[C@@H]4C)ccc32)c1-c1ccc(Cl)cc1 40396125 CROIXQNWCDQPFT-KSSFIOAISA-N 437.931 4.657 0 40 IJAB Cc1cc(N(C)C)ccc1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44320497 WWVMCTQPAHWXFP-RUZDIDTESA-N 444.531 4.595 0 40 IJAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)c(OC)c1 46078583 QZHXGHRDYXGWAC-UHFFFAOYSA-N 430.504 4.858 0 40 IJAB CC[C@H](NC(=O)Cn1cc(C(=O)C(C)C)c2ccccc21)c1ccc2c(c1)OCCCO2 64987077 PKPSLKSAYSCBRN-NRFANRHFSA-N 434.536 4.909 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccsc3c2=O)c1C 67217284 OCYJWSXGVAQZRS-UHFFFAOYSA-N 447.585 4.745 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 72354776 JUMPVNRSQJXGAN-OAQYLSRUSA-N 436.943 4.684 0 40 IJAB COCCOc1c(Cl)cccc1NC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@H]1C 84714593 WDXPUOQDUUUXML-GCJKJVERSA-N 445.991 4.740 0 40 IJAB O=C(CN1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 89851310 DXOQCIJGMHCJGW-QGZVFWFLSA-N 449.864 4.920 0 40 IJAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1Cc1ccccc1 96316603 FLZQMQNJFHDFPB-FSSWDIPSSA-N 436.870 4.526 0 40 IJAB Cc1cccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1C 101115096 SWIQVXBJCXDEOD-AJHHTPGJSA-N 429.362 4.592 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]2C1 102071001 AHBMUDLOQLFHKT-ZNOIYHFQSA-N 442.309 4.594 0 40 IJAB Nc1cccc(CNC(=O)/C(=C/c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)c1 215671287 LRWKXBIADDVBQH-ULJHMMPZSA-N 437.499 4.616 0 40 IJAB CCOC(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 218883971 ZYOVVDKQQABMDY-UHFFFAOYSA-N 434.330 4.941 0 40 IJAB CC[C@H](C(=O)Nc1ccc(OC2CCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220551269 IKVNRNCSLWVVLX-JOCHJYFZSA-N 444.597 4.808 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 222860830 STTPYNUCJWCVSX-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223064647 GFULXTQKRXUZPD-AUSIDOKSSA-N 442.625 4.604 0 40 IJAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223396379 ZYVMYCPKCZXFHP-ZEQRLZLVSA-N 426.545 4.751 0 40 IJAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223546458 WBKVTOQQLFLJRH-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c(C)c1 223864571 TXMUONQRSIWIHM-IBGZPJMESA-N 442.987 4.812 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 224077198 PNDJSMSCKRCFRC-KRWDZBQOSA-N 448.966 4.807 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1 224642482 RWGVPCSTMQZMGI-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224772779 SBKZVDRPDZITBX-QHCPKHFHSA-N 442.575 4.908 0 40 IJAB COc1cccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224954038 RGHJIVRSUBJAJD-SFHVURJKSA-N 442.987 4.757 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 225048869 KLEGIVUFURYWHH-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1F 225216779 FOZNDLVGCGQSBD-QFIPXVFZSA-N 444.522 4.600 0 40 IJAB COCCOc1ccc(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)cc1 257285485 PHJBSDWPCHTSNT-QFIPXVFZSA-N 437.927 4.800 0 40 IJAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1C(F)(F)F 408702606 BZEQOGJTAVINMG-UHFFFAOYSA-N 434.439 4.786 0 40 IJAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccccc1)S(C)(=O)=O 408920581 JFWJEDHZSIRDNH-UHFFFAOYSA-N 440.590 4.692 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC)c4ccccc34)C2=O)cc1 409182399 LHZIGBDJORDCSO-BKUYFWCQSA-N 433.533 4.899 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cc(C)cc(C)c2)cc1 409264784 QFRDMZFSIAPFLN-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CC(C)CCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 409311108 FGCWPGDPFBNHOD-UHFFFAOYSA-N 436.577 4.858 0 40 IJAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](Cc1cccc(-c3cnc4ccccn34)n1)CO2 2037838446 HJENWGYSOZNBMV-LJQANCHMSA-N 448.567 4.745 0 40 IJAB COc1cccc2[nH]c(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5N[C@@H]4Cc3ccccc3)cc12 2037846314 NRYWGLRJABGHHQ-XHKLGRHQSA-N 429.564 4.533 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1518241 OWNFHGUDFDXZCI-UHFFFAOYSA-N 436.533 4.906 0 40 IJAB CCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2062950 JHEQNBXYJAKOBB-HDLCADABSA-N 445.559 4.782 0 40 IJAB O=C(CSc1nc(NCCc2ccccc2)c2ccccc2n1)NCc1ccccc1 2941523 MBUOFMIBUFWCBI-UHFFFAOYSA-N 428.561 4.693 0 40 IJAB CSc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1 3636674 WKEGHPPADQSAQE-YWZLYKJASA-N 438.574 4.801 0 40 IJAB CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)cc12 8453886 HVHPQMBRWAKQKF-UHFFFAOYSA-N 431.330 4.645 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2cccc(F)c2)cc1 8595787 XAPSHNNUKFNVGA-JOCHJYFZSA-N 431.423 4.735 0 40 IJAB O=C(COc1ccc(Br)cc1Cl)Nc1ccc(OC[C@@H]2CCCO2)cc1 8723177 VMQLNVNSZFCKHK-INIZCTEOSA-N 440.721 4.678 0 40 IJAB Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)c(C)c1 8810753 CBBYCISARPDQJC-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc21 8958926 JCWARLROJYQDEA-UHFFFAOYSA-N 431.330 4.863 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)N1CCCCCC1 9176249 NNRYGPXNYDGTFQ-UHFFFAOYSA-N 427.957 4.534 0 40 IJAB O=c1sc2ccccc2n1Cc1nnc(SCc2ccccc2)n1-c1ccccc1 9382819 YFJFCSZLTSBSSA-UHFFFAOYSA-N 430.558 4.984 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C 9443362 LVLYSEFDFDAHTR-QFBILLFUSA-N 437.569 4.831 0 40 IJAB CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)s1 9492251 IMVFXAHQDXOLHY-LLVKDONJSA-N 435.962 4.848 0 40 IJAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1C(=O)Nc1ccccc1 9549285 INUHRWVGJYZLFP-FQEVSTJZSA-N 449.576 4.620 0 40 IJAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 9631845 MKHWLISKJCHMOD-UHFFFAOYSA-N 447.520 4.502 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1nc(-c2ccccc2)cs1 9712311 ZUNIWRSCTCZJEO-CQSZACIVSA-N 448.577 4.918 0 40 IJAB COc1cccc(-n2cnnc2S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c1 9950496 AGIHNFUSPIVMKW-AWEZNQCLSA-N 437.550 4.519 0 40 IJAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCCCO2 10482692 YEZWFHQYLOROTJ-UHFFFAOYSA-N 439.515 4.690 0 40 IJAB CCCCOc1ccc(N[C@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1 12410781 UNSVRHWGVKLUIA-NRFANRHFSA-N 438.446 4.529 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccc(C)cc2C)cc1 12636958 GBDOCTYIUWZGMQ-QHCPKHFHSA-N 448.592 4.910 0 40 IJAB O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)[C@H]1CCCN(C(=O)c2ccco2)C1 12728129 VCQMJQOYPZAODP-JNYXMARXSA-N 439.581 4.695 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=O)C3(c4ccc(Br)cc4)CC3)sc2c1 12908555 QPMOVOCNAHZPIM-UHFFFAOYSA-N 430.327 4.688 0 40 IJAB CCOC(=O)c1oc2ccccc2c1COC(=O)C(O)(c1ccccc1)c1ccccc1 13098656 UYNAPGPJHNIATF-UHFFFAOYSA-N 430.456 4.589 0 40 IJAB Cc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)n2)cc1 14166053 ZFXQTHPLZDPNAI-QGZVFWFLSA-N 449.605 4.888 0 40 IJAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)NCc1ccco1 15018893 SBODEXZPLOKECN-UHFFFAOYSA-N 430.489 4.682 0 40 IJAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)c2ccccc2)cc1OC 16446032 VGKLEGSTXSFHBK-FQEVSTJZSA-N 435.549 4.579 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3COc3ccccc3)sc2c1 16678057 WSETVWRQCPALPS-UHFFFAOYSA-N 438.530 4.531 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1 16749769 JEDAHVKHTLHWPH-XMMPIXPASA-N 425.484 4.980 0 40 IJAB COCCCn1c(SCc2nc(-c3ccc(C)cc3)oc2C)nc2ccccc2c1=O 16840511 WBVVMYMRNVXUOV-UHFFFAOYSA-N 435.549 4.997 0 40 IJAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 17098664 UEOIPQHQHZSPQF-OVTCNUJSSA-N 433.913 4.541 0 40 IJAB Cc1ccc(C(=O)N2CC[C@@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)s1 19216819 YIJXVLKSZYBGTG-DEOSSOPVSA-N 438.618 4.948 0 40 IJAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2Cl)CC1 19644367 YXRSFQYDEFEOSK-BJMVGYQFSA-N 446.378 4.950 0 40 IJAB Cc1cc(CCCC(=O)N2CCO[C@@H](c3nccnc3-c3cccc(F)c3)C2)ccc1F 19693360 HPROCPVRTIDTBT-JOCHJYFZSA-N 437.490 4.653 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(C)cc1 19818592 BZOGSPRLFYSGHD-DNQXCXABSA-N 439.515 4.660 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 19860460 PZFVHCZZZYAYDQ-HXUWFJFHSA-N 449.016 4.863 0 40 IJAB COc1cccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)c1 20192440 MRBWHVUGBKVYDH-OAQYLSRUSA-N 426.538 4.640 0 40 IJAB COc1cc(NC(=O)CSc2cc(Oc3cc(C)cc(C)c3)ncn2)cc(OC)c1 21657609 MYMXAMFBHLOKQY-UHFFFAOYSA-N 425.510 4.634 0 40 IJAB CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccccc1 21807604 WXXJOJQBMIJSMZ-HXUWFJFHSA-N 442.357 4.917 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc2cc(Br)ccc2c1 23883408 XHYQRKSEPIPXOY-AWEZNQCLSA-N 439.309 4.745 0 40 IJAB COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OC(C)C 24034312 IUEPTCGIDOIHBG-VWLOTQADSA-N 446.503 4.978 0 40 IJAB CN(Cc1ccccc1OC(F)(F)F)C(=O)[C@@H](NC(=O)c1cccs1)c1ccccc1 24777083 CEQPLZKMHDZRGI-IBGZPJMESA-N 448.466 4.776 0 40 IJAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1 25371987 JDMDOHHTKSMAHW-UHFFFAOYSA-N 432.339 4.853 0 40 IJAB Cc1c(-[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)c(=O)n(-c2ccccc2)n1C 26441403 DNYKZCKPQPEWQP-UHFFFAOYSA-N 433.963 4.609 0 40 IJAB Cc1cc(OCC(=O)Nc2nnc([C@H]3CCCO3)s2)c(C(C)C)cc1Br 28232679 MKEGUFFQLZVBHN-CQSZACIVSA-N 440.363 4.601 0 40 IJAB COc1ccc(CC(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1 28306182 PUKCJULTTPASBF-UHFFFAOYSA-N 428.330 4.501 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1c(N)n(C(=O)c2cccs2)c2ccccc12 28535394 QHEVCFJQBGNYEJ-UHFFFAOYSA-N 425.897 4.888 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1OCc1ccncc1 32833917 SZFJGTJLEMRFLM-UHFFFAOYSA-N 443.459 4.767 0 40 IJAB CC(C)(C)c1ccc(COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)cc1 36092260 DMDBBDWBDWNMJW-PVTAMDAMSA-N 429.516 4.653 0 40 IJAB CC[C@@H](CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccc1)n1cccn1 36616660 JEQMYSZOHMZQHN-IBGZPJMESA-N 428.540 4.574 0 40 IJAB CCOc1ccc(-c2csc3c(=O)n(Cc4cccc(OC)c4)cnc23)cc1OCC 44167048 ZCWBVHOAMXQVLY-UHFFFAOYSA-N 436.533 4.979 0 40 IJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 44946995 JVAYRSNRSIKFJA-OVCLIPMQSA-N 435.549 4.832 0 40 IJAB CCc1ccc(N(Cc2ccccc2Cl)S(=O)(=O)c2cccn3c(C)nnc23)cc1 49405144 ZQLKSSMYXVWRDJ-UHFFFAOYSA-N 440.956 4.649 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccsc3c2=O)c1 67216935 FACYXQNXHAXDEI-MRXNPFEDSA-N 427.595 4.557 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1Cl 72329339 FDZYKFNLLYXLOG-CYBMUJFWSA-N 429.904 4.637 0 40 IJAB CCn1c([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3)c(C)[nH]c2=O)nc2ccccc21 79020889 JIIPIIKBXDHKLE-QHCPKHFHSA-N 426.520 4.697 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)c1 103031973 UFOWVZDMFWWUJT-RTXPOLOASA-N 426.582 4.659 0 40 IJAB O=C(NCCCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 218800571 MPDAXUDHJULHDM-UHFFFAOYSA-N 434.970 4.565 0 40 IJAB Cc1ccc(N2CCC(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)cc1 219855191 NWSDIILOCACLKJ-UHFFFAOYSA-N 441.575 4.823 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682753 OMPMRLYOLVCYQY-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CCn1c(Cl)nc2cc(C(=O)N(Cc3ccc(C(=O)O)o3)C3CCCCC3)ccc21 222554241 KTNLWSNYULOFQW-UHFFFAOYSA-N 429.904 4.976 0 40 IJAB CCOc1c(OC)cc(Br)cc1[C@@H]1[C@H](c2ccccn2)N=C2S[C@@H](C)CN21 222576340 GPHKNJOHIUJAFB-UYHISHBKSA-N 448.386 4.841 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCCCc2ccccc2Cl)c1 223943880 PXRDFZKPBGYBIE-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccccc3C)cc2C)cc1 224015693 NYXVVXSQBXWDMZ-GOSISDBHSA-N 438.549 4.604 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](C)c3ccc(C)cc3)ccc2C)cc1 224062145 QBJTYCXWDARYMS-GOSISDBHSA-N 438.549 4.604 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C(C)C 224111533 JZNIRNORUKCYRA-DEOSSOPVSA-N 436.577 4.947 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(C)C 224180676 IYAWNXDXRPTXDN-DEOSSOPVSA-N 436.577 4.947 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1 224540615 XQHVNDIHEXBSCA-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224674598 KIDQCAUQHJOYJS-LJQANCHMSA-N 442.600 4.925 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225234992 TVRJJQUVTVPNIP-RTBURBONSA-N 442.575 4.834 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3c(F)cccc3F)cc2)S(C)(=O)=O)c1 225543915 NGPRFCRQHHLLLC-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1 257220598 DLIUNWTWRHHFHG-IBGZPJMESA-N 426.520 4.638 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2csc(C)c2)CC1 257228189 FSTCVJQICBJPGJ-UHFFFAOYSA-N 447.604 4.720 0 40 IJAB CCCc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)n(C)n1 257287723 PRGFPPOCDYLLGL-QGZVFWFLSA-N 426.948 4.625 0 40 IJAB c1ccc(COc2cccc(CN3CCOC[C@H](Cc4cccc5cccnc45)C3)c2)nc1 257338030 YVNCIUHWKLMRNQ-HSZRJFAPSA-N 439.559 4.900 0 40 IJAB Cc1cccc(N2CCN(C(=O)CSCc3ccc(Br)cc3)CC2)c1C 408563703 OEJARYFPGYBEGG-UHFFFAOYSA-N 433.415 4.648 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 408630900 XRPYLPABJBLTDJ-UHFFFAOYSA-N 438.549 4.692 0 40 IJAB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2)cc1 408685673 PVIWFEZMEIMDEM-QFIPXVFZSA-N 426.921 4.947 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 409198652 JEAXGRONLJJPHV-UHFFFAOYSA-N 434.989 4.831 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)NCc3ccc(-c4ccc5c(c4)CCCO5)cc3)cc2NC1=O 506133789 BZDUYIPZMWWACE-INIZCTEOSA-N 443.503 4.720 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(CC(=O)Nc4c(F)cccc4F)CC3)n2)s1 585263461 KNWJWLRNYVCKIA-UHFFFAOYSA-N 443.523 4.686 0 40 IJAB O=C(CS[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccc(Cl)cc1 805947 MINTXEIUJGGDGN-OAHLLOKOSA-N 443.739 4.651 0 40 IJAB CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1ccc(N2CCOCC2)cc1 948614 IIEDCZFWEDBNIF-UHFFFAOYSA-N 425.916 4.954 0 40 IJAB Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc(C)cc3Br)CC2)cc1 1336482 HBUABPYUNFETFV-UHFFFAOYSA-N 429.358 4.599 0 40 IJAB COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2ccccc2F)cc1OC 1978705 JHVGHTPGEUYWJN-UHFFFAOYSA-N 449.434 4.634 0 40 IJAB CCOC(=O)C1=C(C)N(CC)[C@]2(c3cc4ccccc4oc3=O)C[C@H]1c1ccccc1O2 2156716 JDIQAODXQMUJOO-AFMDSPMNSA-N 431.488 4.685 0 40 IJAB biogenic COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3nc(NC(=O)C(C)C)nc3N2)cc1 2398660 AXVWZPWXGPHYEG-MOPGFXCFSA-N 425.920 4.681 0 40 IJAB CC(C)(C)NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2629594 OHUHODOIVURHLW-UHFFFAOYSA-N 441.325 4.736 0 40 IJAB Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1 3373140 ZDGKXKGGPUCKDD-UHFFFAOYSA-N 427.831 4.591 0 40 IJAB Cc1cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3 5072412 SQOIJTOFUWHNBE-UHFFFAOYSA-N 429.513 4.581 0 40 IJAB O=C(Nc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1)c1ccco1 8825547 SQFWDEWECFSRKK-UHFFFAOYSA-N 440.253 4.923 0 40 IJAB O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCCO2 9064607 KYGGHFGCMLDTDI-UHFFFAOYSA-N 449.463 4.532 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCCCO3)cc1 9125368 LUXRVQQOHHLVEN-UHFFFAOYSA-N 441.487 4.962 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 9192450 VVVMRLYSMZETSR-ZLNRFVROSA-N 448.906 4.790 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)cc1)S2 9239389 TVPPDUKNPGOEPE-RTBURBONSA-N 427.961 4.590 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC1CCCCCC1 9250384 OOBSSSLSXJYGLJ-UHFFFAOYSA-N 426.582 4.825 0 40 IJAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4C)o3)n2)cc1 9289607 DWYIVOSVYBMBMH-UHFFFAOYSA-N 438.534 4.908 0 40 IJAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1cccc(Cl)c1 9366316 ZEBGOMQIWALMHU-UHFFFAOYSA-N 444.969 4.515 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(C)c1-c1ccc(C)cc1 9373434 FOHFRNUEOMINFJ-UHFFFAOYSA-N 429.567 4.673 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cccnc4s3)c2C)cc1 9403979 NQXQKVVBRXPHAZ-UHFFFAOYSA-N 425.535 4.866 0 40 IJAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(OC)cc(OC)c2)cc1 9413778 WJMMOEGQSBAZML-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 9592297 PMMGKBQRCGIFOZ-LJQANCHMSA-N 436.464 4.764 0 40 IJAB Cc1ccc(CNC(=O)C2CCN(C(=O)c3csc(Nc4ccc(C)cc4)n3)CC2)cc1 9597226 BNBOXWLFBGESAJ-UHFFFAOYSA-N 448.592 4.672 0 40 IJAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1Cl 9708333 JJHFXSNZFFEGAH-FQEVSTJZSA-N 439.968 4.569 0 40 IJAB COC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)sc2c1CCCC2 11914779 IFHSSEGQACOMOV-LBPRGKRZSA-N 438.505 4.644 0 40 IJAB COCCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(C)c1 12390813 NFNKKVUQGSMDDB-UHFFFAOYSA-N 440.565 4.535 0 40 IJAB CNc1snc(C)c1C(=O)OCc1csc(N(C(C)=O)c2cccc(C)c2C)n1 12700888 WIOCAEAHXBUVCD-UHFFFAOYSA-N 430.555 4.608 0 40 IJAB COc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4Cl)o3)CC2)cc1F 12796724 SQZIVLAGQDPXGS-UHFFFAOYSA-N 428.891 4.706 0 40 IJAB CN1CCC(N(Cc2ccco2)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 12796820 DRFLOZUDZJCSON-UHFFFAOYSA-N 446.576 4.930 0 40 IJAB CCCc1noc([C@H](C)Sc2nc3ccccc3c(=O)n2-c2cc(C)ccc2OC)n1 13012883 FUGPIIJZYHOCIS-HNNXBMFYSA-N 436.537 4.892 0 40 IJAB COc1ccc(CN(CC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@@H]2C)C(C)=O)cc1OC 13475986 XQWITZSWWXOLEV-ISCCLHIJSA-N 438.612 4.741 0 40 IJAB biogenic CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@H]3C2=O)cc1 13811520 IXPCHQBOAOQVFT-SGNDLWITSA-N 446.478 4.666 0 40 IJAB COc1cc2c(cc1/C=C/C(=O)N1CCC[C@@H]1c1ccc3c(c1)OCCCO3)O[C@H](C)C2 14184157 YMPGQPLNFRVYDU-NWVKCBENSA-N 435.520 4.557 0 40 IJAB CCN(C(C)=O)[C@H](C(=O)Nc1ccc(Br)c(C)c1)c1ccc(F)c(F)c1 14187978 DXKWUSOWZYCSCY-SFHVURJKSA-N 425.273 4.584 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c(OC)c1 14250102 AKGFWESYRXLBCW-AQDCRGGLSA-N 443.927 4.895 0 40 IJAB COc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)c(F)c1F 14272696 HIQXRAXZVVYZKM-UHFFFAOYSA-N 444.388 4.855 0 40 IJAB COc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1C 15860802 UDKWQHOWSAZMAM-SFHVURJKSA-N 439.581 4.617 0 40 IJAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 16048014 XDOJWCJVPKTEER-UHFFFAOYSA-N 445.324 4.668 0 40 IJAB Cc1nc(-c2cc(C(=O)Nc3ccc(C)c(I)c3)n(C)c2)cs1 16205372 AOZBQZOLPYNVAI-UHFFFAOYSA-N 437.306 4.622 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C 16845039 ZEXPWTQAPSWRHO-UHFFFAOYSA-N 439.537 4.840 0 40 IJAB O=C(COc1ccccc1Cl)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 18181196 WIPPEAUYQVGODO-UHFFFAOYSA-N 427.869 4.813 0 40 IJAB Cn1c(CN2CCC[C@@H]([C@@H](NC(=O)CC3CCCC3)c3ccccn3)C2)nc2ccccc21 19289939 NODOXBUYCGKNKP-JIPXPUAJSA-N 445.611 4.618 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(CCc2ccccc2)C1 19449528 BWTRYSXHEMNWKK-NDEPHWFRSA-N 427.592 4.751 0 40 IJAB COc1ccc(C(=O)N2CCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)CC2)c(OC)c1 19551886 RJHYDPKWKBHWAM-UHFFFAOYSA-N 433.430 4.619 0 40 IJAB CC(=O)N(C)C1CCC2(CC1)CN(C(=O)c1oc3ccccc3c1C)Cc1ccccc1O2 19566231 LKZGFTDGLMSBDL-UHFFFAOYSA-N 446.547 4.936 0 40 IJAB O=C(c1cccc2ncccc12)N1CC[C@H](c2ccc3c(NCc4ccccc4)n[nH]c3n2)C1 19704979 MXXBXEYKMVWLOQ-IBGZPJMESA-N 448.530 4.748 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CC2CCN(C(=O)CC3CCCCC3)CC2)cc1 19748343 OVNMWDWBGZCAPB-XMMPIXPASA-N 426.601 4.958 0 40 IJAB CN(C)C(=O)c1cc([C@@H]2CCN(C(=O)c3cc4c(s3)CCCCC4)C2)nc2ccccc12 19756901 PCQPSZQWZDYBOQ-GOSISDBHSA-N 447.604 4.897 0 40 IJAB O=C(CSc1ccc(Cl)cc1)Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1 20103041 CGLFIVLYGAOLJS-UHFFFAOYSA-N 438.892 4.747 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 20802605 IZPGHANTJVZKPQ-SFTDATJTSA-N 439.943 4.851 0 40 IJAB S=c1[nH]nc(-c2ccncc2)n1NCc1ccc(-c2ccc(Br)cc2)o1 22111372 ZEIBXIKVLUEEGX-UHFFFAOYSA-N 428.315 4.769 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cnc4ccccc4c3)cc2)cc1 25530683 HOXQYAVHEPXXPE-UHFFFAOYSA-N 447.516 4.687 0 40 IJAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1 29266270 WVIQXIUTGJNTDC-QFIPXVFZSA-N 446.576 4.903 0 40 IJAB Cc1cc(=O)c(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)nn1-c1ccc(Cl)cc1 32880026 MTTFXCQBKJYZPY-UHFFFAOYSA-N 446.309 4.792 0 40 IJAB COc1ccc(CNC(=O)[C@H](OC(=O)c2cccs2)c2ccc3ncccc3c2)cc1 35291614 BCUYDBGTAFFXJK-JOCHJYFZSA-N 432.501 4.519 0 40 IJAB COc1ccc(NC(=O)CN(C)[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 37187829 YECTYCRZIGMMHR-VWLOTQADSA-N 427.504 4.671 0 40 IJAB C[C@H](NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)c1ccc(Cl)cc1 40017318 GQGKIAKOWHUKGD-AWEZNQCLSA-N 426.365 4.957 0 40 IJAB CCOc1cc(/C=C/C(=O)Nc2ccc(-n3ccnc3C)c(F)c2)ccc1OC(F)F 48236449 AXAGNAISTOHSFI-WEVVVXLNSA-N 431.414 4.972 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c(C)c1 51357531 NMZOTTZQGKZCSX-UHFFFAOYSA-N 447.535 4.932 0 40 IJAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1)c1ccccc1 57425397 CIWATLVIARCTJM-UHFFFAOYSA-N 435.574 4.652 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(C2CC2)n(C(C)(C)C)n1 59257790 JXVDTMWCVKTURB-UHFFFAOYSA-N 436.478 4.635 0 40 IJAB C[C@H]1CN(C(=O)c2ccc(CNc3ncc(C(F)(F)F)cc3Cl)cc2)C[C@H](C)O1 60082398 LRXBZONDQQLDIV-STQMWFEESA-N 427.854 4.615 0 40 IJAB O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCC[C@@H]1Cc1cccc(F)c1 65107957 HBXSHWUEHQBGEK-QGZVFWFLSA-N 428.305 4.826 0 40 IJAB C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 67194175 SKDZFCWTLYTADS-CYBMUJFWSA-N 429.845 4.647 0 40 IJAB COc1ccccc1Cc1cc(C)nc([C@@H]2CCCN(C(=O)Cc3csc(C)n3)C2)c1 72354120 WSDYHJUUPHUZCP-OAQYLSRUSA-N 435.593 4.703 0 40 IJAB O=C(Cc1cccnc1)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 72357919 WFLVJINEMCGABL-JOCHJYFZSA-N 425.454 4.992 0 40 IJAB COc1ccc(OCCc2cc([C@H]3CCN(Cc4cc5cccc(OC)c5o4)C3)n[nH]2)cc1 72371758 IUMVLNXDDYGDBR-IBGZPJMESA-N 447.535 4.784 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)Oc1ccc(Br)cc1 219689632 RJJGNFQIORJIDJ-FZKQIMNGSA-N 434.330 4.644 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220561894 JVFYICSGMQZMSM-GOSISDBHSA-N 429.369 4.794 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 222825265 RPVSRJBRONNNGA-KRWDZBQOSA-N 433.017 4.905 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1NC(=O)C(C)C 223005653 DPGVSSVXJQCEOI-INIZCTEOSA-N 446.638 4.921 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 223267324 JNKVDVZCCHHGKK-SFHVURJKSA-N 434.561 4.950 0 40 IJAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1nnc(SCc2ccccc2)s1 223353815 GZPIANKEICVWAJ-UHFFFAOYSA-N 432.530 4.583 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223703395 IPOAXGQRVFNHBN-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)c1 223782605 WNPAEIGWOIPHJC-JOCHJYFZSA-N 436.596 4.775 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 224004948 ZLMWMTWCTCJEFV-KRWDZBQOSA-N 449.016 4.774 0 40 IJAB CCCC[C@H](CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 224327228 ORVPIJQYNXCGIR-SFHVURJKSA-N 440.675 4.919 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)cc1Cl 224522102 MWFNNSQPCGHZKD-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224820816 YQDAJOKTSFDVGD-SANMLTNESA-N 444.575 4.539 0 40 IJAB O=C(O)c1ccc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)o2)cc1O 257267119 MGATWTXOVCPQQK-HXUWFJFHSA-N 435.476 4.849 0 40 IJAB COC(=O)c1cc(Br)c2c(c1)[C@H]1O[C@H]3CCSC[C@H]3C[C@@H]1C(C)(C)O2 257294468 QUIBAFACWZZIGT-SHPPOPEUSA-N 427.360 4.606 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3ccc4ccccc4n3)C2)o1 257317633 VKOQSESINKKECJ-HXUWFJFHSA-N 427.504 4.842 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCCCC3)cc2c1 408713178 NBSUIHOGEYLGNA-UHFFFAOYSA-N 444.578 4.645 0 40 IJAB Cc1cc(C)c(OCC(=O)N2N=C(C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)c(C)c1 408955274 OLCQBELAGFYVAZ-GOSISDBHSA-N 436.421 4.511 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4)c(OC)c3)C(=O)O2)cc1 409008857 NEWVQVWATFEQSJ-QNGOZBTKSA-N 443.455 4.658 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)o2)cc1C 409019342 WJJMISWBMBNELD-KRWDZBQOSA-N 425.554 4.531 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)Nc1cccc(Cl)c1 409168055 KYZMCEUMPUAYIL-NVNXTCNLSA-N 425.268 4.808 0 40 IJAB CCCCNC(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1 409208340 ATKXAQCAZQKWCG-UHFFFAOYSA-N 428.989 4.714 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1 409346016 MJGLPNKWQWMVBC-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)NCC1CC1 507823629 XFOCKDPDLLJJER-UHFFFAOYSA-N 426.822 4.516 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1Cl 934376 KNTPHJCKWPHKJW-UHFFFAOYSA-N 428.322 4.503 0 40 IJAB O=C(Nc1ccccc1F)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959954 IJUXJTKYFZGFRL-UHFFFAOYSA-N 449.869 4.509 0 40 IJAB O=C(c1ccc(Br)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 1359812 NQMIOJWYYBBDPV-HNNXBMFYSA-N 430.277 4.658 0 40 IJAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)C1=O 2095805 LAFBUGNZZLMBFB-OZXSUGGESA-N 429.564 4.776 0 40 IJAB biogenic CCc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)cc1 2363165 YJVUHQDOSWHUJK-UHFFFAOYSA-N 436.515 4.821 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1 2657839 AZNXRWDIHYSRRA-UHFFFAOYSA-N 443.503 4.834 0 40 IJAB CCc1ccc(OCc2ccc(C(=O)Nn3c(SC)nnc3C(F)(F)F)cc2)cc1 2794539 UMARZLDLEQTUEP-UHFFFAOYSA-N 436.459 4.544 0 40 IJAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc(C(C)(C)C)cs1)OCCO3 6195104 HUGPFSIOQUWJET-UHFFFAOYSA-N 429.567 4.799 0 40 IJAB CC[C@@H](c1nnc(SCc2ccc(-n3cccn3)cc2)n1Cc1ccccc1)N(C)C 8880815 DDENCLMRZCHNRQ-QFIPXVFZSA-N 432.597 4.817 0 40 IJAB Cc1ccc(S(=O)(=O)NC[C@H](OC(=O)c2c(F)cccc2Cl)c2ccccc2)cc1 9126608 NNXSEUCAGFNAPI-FQEVSTJZSA-N 447.915 4.664 0 40 IJAB Cc1ccc(-n2c(SCc3cn4c(C)cc(C)nc4n3)nc3ccccc3c2=O)cc1 9144393 RUXGXLNFYXHORW-UHFFFAOYSA-N 427.533 4.646 0 40 IJAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)Cc4ccc(Cl)cc4)s3)CC2=O)c1 9198247 VSTNNFAYOQBUHX-INIZCTEOSA-N 440.956 4.510 0 40 IJAB COc1ccc(-c2nsc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 9404041 IHGHHQJBZPFRFC-UHFFFAOYSA-N 425.457 4.963 0 40 IJAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1 9409069 PBOYVOOGAYAQKB-RUZDIDTESA-N 449.551 4.933 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2C)cc1 9466059 WGGOMJGVDXGWDR-UHFFFAOYSA-N 428.561 4.788 0 40 IJAB CCOc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1 9517742 HOQLVFWMLOSUEE-UHFFFAOYSA-N 433.537 4.562 0 40 IJAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccc(Cl)nc1 9580102 HBOZGBUAEFCFBJ-KRWDZBQOSA-N 444.274 4.516 0 40 IJAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NCc2cc(C)on2)c1 9641669 GPALFGJDDXXVQW-UHFFFAOYSA-N 441.553 4.870 0 40 IJAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1N=C(c2cccs2)C[C@H]1c1cccs1 9780717 RADQNWQXFCYSIM-HNNXBMFYSA-N 443.937 4.749 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2NC1=O 9783182 ILRDFALZILBKPH-HNNXBMFYSA-N 442.450 4.650 0 40 IJAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCC2)cc1 9933937 IXUSNUHUHGZQER-JOCHJYFZSA-N 435.524 4.502 0 40 IJAB CCOC(=O)/C=C/c1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 13000272 GTBRXRKPKSTYNL-BJMVGYQFSA-N 447.457 4.532 0 40 IJAB Cc1ccc(-c2nn(C[C@@H](O)c3cccc(Br)c3)c(=O)c3ccccc23)cc1 13007104 NBBOOIGEYZKYJY-OAQYLSRUSA-N 435.321 4.868 0 40 IJAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1cccs1 13130717 CCNDKMQQIXDKLD-UHFFFAOYSA-N 442.588 4.995 0 40 IJAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 13579441 GXEPATTWXWHCET-UHFFFAOYSA-N 430.504 4.534 0 40 IJAB O=C(C1CCN(Cn2nc(-c3cccc(Cl)c3)oc2=S)CC1)N1CCCCCC1 14242279 XXGDWVVVPFBJTN-UHFFFAOYSA-N 434.993 4.598 0 40 IJAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 14250198 KLSICHWMMQUAAB-NLFFAJNJSA-N 448.592 4.884 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 15356683 XKCDUTIYSPZVMT-UHFFFAOYSA-N 432.307 4.922 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3ccc(Cn4cc(Cl)cn4)cc3)cc(C)nc21 17100932 QXNFRUDHKSBVDI-UHFFFAOYSA-N 436.947 4.999 0 40 IJAB CSc1cccc(Nc2nc(-c3ccncc3)nc3c2CN(C(=O)C(C)(C)C)CC3)c1 19081535 IDCFQFOTMLYKOM-UHFFFAOYSA-N 433.581 4.935 0 40 IJAB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1 19646789 ZRDQNQZBTLQDLK-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB COc1ccc(-n2ccc3c(cnc4c(-c5cccc(Cl)c5)c(C)nn43)c2=O)c(OC)c1 19962576 ABUPWUIYIHEGNO-UHFFFAOYSA-N 446.894 4.679 0 40 IJAB COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)cc1Br 22294982 FVPPJHCHLQGCTG-BETUJISGSA-N 438.391 4.644 0 40 IJAB CCOc1ccc([C@@H](NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)C(C)C)cc1OCC 22424234 OFFHFHMENUWILZ-JPYJTQIMSA-N 428.504 4.562 0 40 IJAB O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 22503869 AJUVLEPWOHUKID-UHFFFAOYSA-N 431.514 4.673 0 40 IJAB O=C(COc1cccc2ccccc12)Nc1cc(-c2nnc3n2CCCCC3)ccc1F 24832606 ZXWMWTUVHXNOLX-UHFFFAOYSA-N 430.483 4.981 0 40 IJAB Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl 27936258 VCMPDYNEEVHGGY-LURJTMIESA-N 446.054 4.874 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 34889468 LWHQQICNECELPM-GHJWDPDVSA-N 439.305 4.985 0 40 IJAB CSc1cccc(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)c1 38486559 IFDHACYQYIFWTC-UHFFFAOYSA-N 425.510 4.625 0 40 IJAB COc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(C)cc3)no2)c1 38487237 JMQLTJNZVXEWOC-UHFFFAOYSA-N 441.534 4.607 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487772 HPIFHCFBMFNQOI-AWEZNQCLSA-N 448.013 4.984 0 40 IJAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H]2CCCC[C@H]2C)c2ccccc23)cc1 57524191 GLEPKJJHIVBWDY-OXQOHEQNSA-N 449.580 4.663 0 40 IJAB COC(=O)c1ccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 61305781 BCUCBZDCHVOUJR-INIZCTEOSA-N 436.508 4.665 0 40 IJAB CC[C@@H](Oc1ccccc1OC)C(=O)N1CCC(c2ccc(Nc3ccccn3)cn2)CC1 72374271 SLHAPNGLVVEWSE-JOCHJYFZSA-N 446.551 4.792 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1 98211374 YBORSMDLGKKCBJ-UHFFFAOYSA-N 440.862 4.953 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3cccnc3C)CC2)on1 100743813 NUSDBUQGWNUGDP-KDURUIRLSA-N 433.556 4.971 0 40 IJAB CC1(C)[C@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(CCc5ccccc54)[C@H]3[C@H]3C=C[C@H]31)C2 104294006 ATEQWOWTNPGFGE-CQRFSQNOSA-N 441.575 4.510 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 222491733 YHJUGLSJPHRVKU-XMMPIXPASA-N 434.967 4.577 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 223131038 XHXFLFANDSNDQA-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 223193621 HEXKBOTURYZFIY-GOSISDBHSA-N 433.017 4.907 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)o1 223633681 RQSYUTANMDEBAZ-SFTDATJTSA-N 427.957 4.658 0 40 IJAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)Cc1c(Cl)cccc1Cl 223636208 QZRYGIIVUOYZMT-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)ccc1C 223798918 DMSCGEZRBJEVNN-UHFFFAOYSA-N 427.547 4.875 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223919079 ACKCZEWQFHNKKA-INIZCTEOSA-N 437.367 4.542 0 40 IJAB O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224019417 DYJSFTCYONWDQR-VLXJIEOASA-N 439.364 4.713 0 40 IJAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224192453 OVTDEDWTLCXYTE-RUZDIDTESA-N 446.566 4.923 0 40 IJAB CCc1ccc(OCCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 224543443 OKVOMTNJDVJJOV-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3Cl)cc2)c1 224554808 PWHDHVLRJUMLPC-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225157569 PGRRSFJMVXVVQI-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 225574146 AWNLHUQDFZTQKG-FQEVSTJZSA-N 440.559 4.766 0 40 IJAB COc1ccc(CCC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 257258795 KVOVZFYUJVKRFR-MEMLXQNLSA-N 448.567 4.780 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)CC(C)(C)C)C2)nc(C)c1CC(=O)Nc1ccccc1F 257314967 UZIANCIADRNPFF-GOSISDBHSA-N 440.563 4.556 0 40 IJAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1 409107739 UFEFCHXCUKDWFO-UHFFFAOYSA-N 431.359 4.631 0 40 IJAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 409263994 IZFPUGFOXIZXPT-UHFFFAOYSA-N 432.611 4.681 0 40 IJAB Cc1noc(C)c1CN1CC[C@]12CCCN(C(=O)c1ccc(Oc3ccccc3)cc1)C2 585101767 DZOKGEHJSIDWEV-SANMLTNESA-N 431.536 4.964 0 40 IJAB CCc1nc(S(=O)(=O)N(CC)[C@@H](C)Cc2ccc(C(F)(F)F)cc2)cn1CC1CC1 1213183782 HOAUJRKBOBOWJO-HNNXBMFYSA-N 443.535 4.516 0 40 IJAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2Cc1ccc(OCC(=O)O)cc1 2037784263 HNOITWHYCQXOSE-FTGRUMRQSA-N 448.607 4.599 0 40 IJAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)c3c(C(C)C)noc3C)CC2)cc(C)c1Cl 2037912746 XZLLJISJLWLTIF-HSZRJFAPSA-N 434.964 4.813 0 40 IJAB COc1cc(-c2cc(OC)c(Br)cc2OC)c(OC)cc1Br 707808 STGQFNXNKBUBOA-UHFFFAOYSA-N 432.108 4.913 0 40 IJAB COC(=O)c1ccccc1N1C(=O)C(Cl)=C(Nc2ccc(Oc3ccccc3)cc2)C1=O 938530 GFWVKGHOFWOWGL-UHFFFAOYSA-N 448.862 4.701 0 40 IJAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 1015635 DKALLGQVJAFPFC-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB COc1cccc(CN(Cc2ccco2)[C@@H](c2nnnn2Cc2ccc(F)cc2)C(C)C)c1 1346046 RFMJBIUSDAUXOY-XMMPIXPASA-N 449.530 4.862 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(Cl)c2)o1 1378419 KWIBKZATHXIJFB-IBGZPJMESA-N 444.944 4.540 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)NC2CCCCC2)c1C 1439739 ROBAURRMMKGTQV-UHFFFAOYSA-N 432.517 4.687 0 40 IJAB CCOC(=O)c1c(N)n(-c2ccc(OCc3ccccc3)cc2)c2nc3ccccc3nc12 2332290 UYSOXMKGZIVDDH-UHFFFAOYSA-N 438.487 4.912 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc2F)cc1 2648385 XYRRAXUOBIRXPQ-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)CSc3cc(Cl)ccc3Cl)sc2c1 2661062 DVMQVPACPQFORR-UHFFFAOYSA-N 447.390 4.737 0 40 IJAB CCc1cccc(CC)c1-n1c(SCC(=O)NCCC(C)C)nnc1-c1cccnc1 3381575 BQCDRHYETSOAAG-UHFFFAOYSA-N 437.613 4.709 0 40 IJAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1ccccc1 8604915 QUPQQGKLFBNAEM-UHFFFAOYSA-N 431.473 4.515 0 40 IJAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCCc2ccccc21 8670909 OBEMRKYCAAVCHH-HSZRJFAPSA-N 442.567 4.510 0 40 IJAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2C)cc1 8741732 HPEUIIQOVQZUHQ-XPWALMASSA-N 448.906 4.708 0 40 IJAB C[C@H](NC(=O)Cc1csc(NC(=O)c2cccs2)n1)c1ccc2c(c1)CCCC2 8749784 BJNLXJOECREHFA-AWEZNQCLSA-N 425.579 4.756 0 40 IJAB O=C(Cc1cccs1)Nc1nnc(SCc2ccc(Br)cc2)s1 8855231 PHMYVUYLBHUTHF-UHFFFAOYSA-N 426.386 4.836 0 40 IJAB Cc1cc(C)n2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)c(C)c3)nc2n1 9144410 INHGIDOBWCQMFC-UHFFFAOYSA-N 441.560 4.954 0 40 IJAB CC(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)c1 9376369 UGRRVTWWXKSSLK-UHFFFAOYSA-N 441.349 4.650 0 40 IJAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)cc1 9423007 QHFRFYSKNMVZIT-UHFFFAOYSA-N 449.312 4.518 0 40 IJAB Cc1ccc2cc(CN(c3cccc(C)c3C)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 9431057 UYXHUISRJADPGY-UHFFFAOYSA-N 432.545 4.849 0 40 IJAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccn1 9470796 IBCGBGZZGCWAGY-JOCHJYFZSA-N 442.906 4.941 0 40 IJAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 9507449 YAQKAGIZZJENFL-UHFFFAOYSA-N 448.573 4.988 0 40 IJAB O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccc(O)c2)on1 9597877 ZOHFFYDIENJVDB-UHFFFAOYSA-N 429.263 4.851 0 40 IJAB O=C(COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)NCc1ccc(F)cc1 9609782 LPGZNYNGTCYSFD-UHFFFAOYSA-N 437.398 4.559 0 40 IJAB COc1ccccc1N1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc2S1(=O)=O 9663880 IRIBJFYBDARYDH-UHFFFAOYSA-N 428.897 4.684 0 40 IJAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1 9721570 WJGMDMOVIWZGSD-RUZDIDTESA-N 432.520 4.788 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(-n3cncn3)cc2)[C@H](C)Cc2cccs2)cc1 9766223 PJUZBXYNWFLOOP-GOSISDBHSA-N 432.549 4.611 0 40 IJAB C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)N1CC(=O)Nc2ccccc21 9789241 DVTZASDYVIUFSN-MRXNPFEDSA-N 440.528 4.763 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)n2ncnc2N1 9905467 ATXBCMGKVXACRP-KRWDZBQOSA-N 444.720 4.622 0 40 IJAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)c(C)c1 10211344 KKUQUXUCBUKOAU-UHFFFAOYSA-N 444.512 4.706 0 40 IJAB CCOc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21 10214453 NJSUBFFKCQWMJU-OAQYLSRUSA-N 449.551 4.558 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccnc1)N(c1nc(C)c(C)s1)C3=O 10233049 ZXMKSKDTIIHNIY-GOSISDBHSA-N 437.908 4.973 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(OC(C)C)cc1)N(CCCN(C)C)C3=O 10233155 TVUIKBNIUMJPLY-DEOSSOPVSA-N 448.563 4.694 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1Cl 10325270 VXPJUXLMLRRZIN-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccccc1OC 12322245 HFJMOCAIDMHJIK-UHFFFAOYSA-N 426.538 4.609 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2C[C@H](C)O[C@H](C)C2)cc1 12419716 PTDODSUWCKIICM-IYBDPMFKSA-N 446.956 4.750 0 40 IJAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc(OCC)c1OCC 12622480 MLDNOAOQFHXENE-UHFFFAOYSA-N 443.540 4.976 0 40 IJAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(Cl)cc3Cl)nc2c1 12624465 LYZYHHWDWCHSSD-UHFFFAOYSA-N 445.349 4.659 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccc(C)cc2)cc1 12636827 UNDRHCPOKKFRRQ-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB Cc1cc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)ccc1Br 12659407 LELSKOWTAKTERB-UHFFFAOYSA-N 429.314 4.743 0 40 IJAB O=C(NCc1ccccc1CN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl 12876023 MKWRQFLLKVOXEU-UHFFFAOYSA-N 435.376 4.970 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)NCc3ccccc3CN3CCCC3)c2Cl)cc1 13110091 LONJDQXVDNWBOK-UHFFFAOYSA-N 436.987 4.727 0 40 IJAB COc1cc(CN2[C@H]3c4ccccc4OC[C@H]3CN2C(=O)C2CCCCC2)cc(OC)c1 13567143 UIMLCHHUJFOQBT-CJFMBICVSA-N 436.552 4.593 0 40 IJAB O=C(OCC(=O)N1CCc2sccc2C1)c1ccccc1-c1ncc(-c2ccccc2)o1 14307893 PPFDMSZHPIIQSI-UHFFFAOYSA-N 444.512 4.812 0 40 IJAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC(Cc2ccccc2)CC1 14356589 UOYIVECPIYEKSB-UHFFFAOYSA-N 437.543 4.540 0 40 IJAB CCC(=O)N1N=C(c2ccc(OC)cc2)Sc2c1nc(-c1ccccc1)n2C(=O)CC 16777549 QEECKEACAYYIJD-UHFFFAOYSA-N 434.521 4.819 0 40 IJAB Cc1noc2nc(C3CCN(C(=O)[C@H](C)Oc4ccc(F)cc4)CC3)cc(C(F)F)c12 19564467 BZVBIEOLXLOSJI-ZDUSSCGKSA-N 433.430 4.781 0 40 IJAB CC(=O)Nc1cccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)o2)c1 19929279 YKGQSXRMEQLOSN-UHFFFAOYSA-N 427.873 4.691 0 40 IJAB COc1cccc(N2CCN([C@H](C(=O)O)c3c(-c4ccccc4)[nH]c4ccccc34)CC2)c1 20725385 LVBQNTVNFGZYCQ-SANMLTNESA-N 441.531 4.791 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1cccc(OCc3ccccc3)c1)SCC(O)=N2 20744807 CEFMYJIIKGAGCX-JOCHJYFZSA-N 443.532 4.974 0 40 IJAB CCc1ccc(N(C(C)=O)c2nc(CN3CCN(Cc4cccs4)CC3)cs2)cc1 22914233 GLJKGWZSJFISIT-UHFFFAOYSA-N 440.638 4.769 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)o1)c1nc(N)nc(Nc2ccccc2)n1 24968594 GGBLKDSTTYPFFM-LLVKDONJSA-N 425.905 4.754 0 40 IJAB O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(SC[C@H]3CCCCO3)oc2c1 29904091 DBLNQDYLNZQIEX-CYBMUJFWSA-N 438.958 4.943 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)nc1C 31817163 KXVGNVQGTDQZOP-UHFFFAOYSA-N 434.473 4.654 0 40 IJAB COc1ccc(-c2c[nH]c3c(SCC(=O)NCc4ccc(Cl)cc4)ncnc23)cc1 33291876 BTZCICIOCJOSRU-UHFFFAOYSA-N 438.940 4.695 0 40 IJAB COc1cc([C@@H](C)NC(=O)Cc2csc(C(C)C)n2)ccc1OCc1ccncc1 40145833 GFEYJPQFGAYLDJ-MRXNPFEDSA-N 425.554 4.669 0 40 IJAB C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 40164292 NTIXPPFPXLYJCT-ZTGUDGPDSA-N 436.677 4.525 0 40 IJAB in-man O=C(N[C@@H](Cc1ccc2c(c1)CCC2)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320579 DIKLWPNNKPSXPQ-VWLOTQADSA-N 427.500 4.710 0 40 IJAB O=C(N[C@H]1CCSc2c(F)cccc21)c1cccc(NS(=O)(=O)c2cccs2)c1 59290103 JEWGRYIAMHWDSY-KRWDZBQOSA-N 448.566 4.655 0 40 IJAB Cc1ccn2c(NC(=O)/C=C/c3ccc(C(=O)NC4CC4)cc3)c(-c3ccccc3)nc2c1 62579991 OHPCUENWADITSE-NTEUORMPSA-N 436.515 4.854 0 40 IJAB CC(C)c1ccc(NC(=O)CN2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)cc1 72347890 VYDUCTIJYGEXCM-UHFFFAOYSA-N 427.932 4.647 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cccc(Cc4cccc(C)c4)n3)C2)cc1 72349878 HFQRVFOHSVOASD-QHCPKHFHSA-N 427.548 4.959 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2cccnc2OCC)n1 72390656 ZPTDSPMQDWIDTE-OAQYLSRUSA-N 431.540 4.652 0 40 IJAB Cc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(Cl)cc5)nc-4c3c2)cc1 101282239 NSHLLMSXEXBWOU-UHFFFAOYSA-N 442.906 4.710 0 40 IJAB CCCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104324617 ITTMUAGSVCCSDQ-SVSUNVRHSA-N 439.981 4.623 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(C)c(C)c2)cc1 164760411 PNHILZIFIRKZKZ-UHFFFAOYSA-N 428.598 4.646 0 40 IJAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCC[C@@H](c3ccc(Cl)cc3)C2)cc1 206879580 KTHUSOOOCQXYNM-HXUWFJFHSA-N 434.001 4.861 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220724229 HAWLXMIFZNBAQS-UXHICEINSA-N 437.005 4.769 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220728295 CHGXCDRHUQLFAJ-KRWDZBQOSA-N 448.894 4.851 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 223118645 QTQGBLFSYVFCGG-UXHICEINSA-N 428.548 4.625 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1C 223449463 MNXOZDRJPDQTFD-GOSISDBHSA-N 442.606 4.989 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1C 223969439 MDOVXVYMBIOTIM-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC(C(C)C)C(C)C)c2)cc1 224071502 HSBGHANSHXLGFE-UHFFFAOYSA-N 438.977 4.560 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224154225 YWKGBIPDGCLUJJ-JOCHJYFZSA-N 430.951 4.888 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccccc3C)cc2C)cc1 224213107 OGTALLYBGQRVRZ-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC[C@H](C)c3ccccc3)c2)cc1 224400740 SPPNWGDGYIXGTB-KRWDZBQOSA-N 442.968 4.983 0 40 IJAB COCc1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 224401590 IKMIKSASXMMWIL-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2ccccc2Cl)cc1N(C)S(=O)(=O)c1ccccc1 224504753 CWNFJKXSMDDHSS-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O 224560523 UMSWYKQDZFLBGA-LJQANCHMSA-N 428.598 4.757 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224844629 SLRAIZDTNDWGBZ-INIZCTEOSA-N 436.980 4.656 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(N2CCCC2)cc1 224914986 BASKJRAPBYJSDF-UHFFFAOYSA-N 435.549 4.648 0 40 IJAB Cc1cccc(N2CCN(C(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)CC2)c1C 225584859 VCXKGKMETRIQAQ-UHFFFAOYSA-N 443.994 4.657 0 40 IJAB Cc1ccccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225986834 OZFYDHCPGOYEBA-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)CC[C@H](C)N3CCCC3)CC2)n1 257210168 BTNKDVFTKQPOFU-IBGZPJMESA-N 439.579 4.638 0 40 IJAB CCc1ccc(CN(Cc2ccccc2)C(=O)COc2cc(OC)ccc2C(=O)O)cc1 257316867 VHISWHMIUDFLJI-UHFFFAOYSA-N 433.504 4.564 0 40 IJAB CCCCCNC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 408549395 YUNSJKITMCXGLJ-UHFFFAOYSA-N 443.396 4.804 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1 408647289 WVBIPXZOZSDCOE-CQSZACIVSA-N 435.749 4.965 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C)c(C)c2)cc1C 408675339 WEHMSJWODJMGEY-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1ccccc1/C=C1/SC(=O)N(CNc2ccc(Br)cc2C)C1=O 408725176 DCRRAIFAVIENTK-LICLKQGHSA-N 433.327 4.872 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 408971969 MZINANFSIGZTDP-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 409229899 AUECCVUCAVFEPT-CPNJWEJPSA-N 436.851 4.874 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 873124 CXKDZTXYHJCRLP-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB Cc1cc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(C)c1 1378426 QDQQYLJRYPBTGT-HSZRJFAPSA-N 448.592 4.910 0 40 IJAB O=C(O)[C@@H](Oc1ccc(Cl)cc1Cl)[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O 1732362 FJKIOAJAOXNMRK-OKILXGFUSA-N 440.062 4.664 0 40 IJAB O=C(Nc1ccc(F)cc1)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954105 VHDSACFJJOTTLL-UHFFFAOYSA-N 441.890 4.642 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1C 2644704 OXUGZNSRSFXABH-UHFFFAOYSA-N 449.507 4.647 0 40 IJAB CCc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1 2767142 SSVKENMYTQNMRA-UHFFFAOYSA-N 425.326 4.699 0 40 IJAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(C)cc1 3146451 JNOJYNZOAXUEMN-VGSWGCGISA-N 433.508 4.624 0 40 IJAB CCOc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1 3280774 XEJNMIJGFMOBEN-FQEVSTJZSA-N 440.883 4.679 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC3CCCCC3)cc2)nc(C)n1 3295050 KSUASSGXMWJHRE-UHFFFAOYSA-N 430.574 4.583 0 40 IJAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1 3337856 YSKAMCWCIPFCQA-UHFFFAOYSA-N 429.549 4.534 0 40 IJAB C[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 3346233 SAZHSGOLFPNEIB-TZIYXEQSSA-N 444.459 4.995 0 40 IJAB CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 6821302 STQAOONVQUCQKU-ZLKJLUDKSA-N 430.858 4.734 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239570 GPTOUUGGXLORFC-QZTJIDSGSA-N 447.486 4.647 0 40 IJAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCCC(C)C)cc1 9382873 BCRVYZOBGITQCV-UHFFFAOYSA-N 440.594 4.839 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N[C@@H](c1ccccc1)c1cccs1 9514410 KNDAVOQTUOSCRO-NRFANRHFSA-N 447.589 4.734 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1 9584276 LNHFOSQSKKEUNN-KRWDZBQOSA-N 448.544 4.680 0 40 IJAB COc1ccc(Br)cc1C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1 9668099 VYPRDYGHTVWKNN-UHFFFAOYSA-N 438.281 4.591 0 40 IJAB COc1ccccc1[C@@H]1c2c(-c3ccccc3)n[nH]c2C(=O)N1c1ccc(C(=O)O)cc1 9679090 GPHDJNDWDKFHFE-HSZRJFAPSA-N 425.444 4.533 0 40 IJAB COc1cc(C(=O)NCc2ccccc2CN2CCCC2)ccc1OCc1ccccc1 9712249 WVBKXUZVHPCDKF-UHFFFAOYSA-N 430.548 4.800 0 40 IJAB C[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)N[C@@H]1CCCc2ccccc21 9792688 RLWYSEHLGNUKTF-FOIQADDNSA-N 427.591 4.904 0 40 IJAB O=C(Nc1ccc2nc(N3CCCC3)sc2c1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 10985911 QDWRMQVUCVSEST-KRWDZBQOSA-N 449.580 4.779 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3cccc(OC)c3OC)cc2n1 12230329 PAAJRRMVVCCRRW-QGZVFWFLSA-N 434.462 4.665 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(F)cc1 12636201 VMXJGJXGOVTOIN-NRFANRHFSA-N 438.528 4.514 0 40 IJAB CCN(CC)C(=O)[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1ccccc1 13095480 FTPVTYAGXRNTNT-HXUWFJFHSA-N 437.613 4.658 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 13648644 NTLXPAGAOXZZIJ-LJQANCHMSA-N 442.625 4.958 0 40 IJAB O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@@H](c2ccccn2)N1CCc1c[nH]c2ccccc12 15105864 NCOHIRHLIXJATL-RUZDIDTESA-N 437.478 4.880 0 40 IJAB Cc1ccc2[nH]c(CSc3nnc(COc4ccc(Cl)c(C)c4)n3C)cc(=O)c2c1 15865313 DWSHDIFHVQIYRK-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cccc(C)c2)cc1 16309822 CSCJJVHLZLDCEK-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(CCN2CN(c3ccccc3)C(=S)N(c3ccccc3)C2)cc1OC 17098588 GBGXPJSHDXQBGR-UHFFFAOYSA-N 433.577 4.775 0 40 IJAB C1=C(CN2CCC(c3nc(NC4CC4)ncc3-c3ccncc3)CC2)COc2ccccc21 19375129 LBBKRZUJYNWZCW-UHFFFAOYSA-N 439.563 4.768 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)cc1 19564126 UMFKGVBTKFDWBK-MRXNPFEDSA-N 433.430 4.716 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc(C2CCN(C(=O)CCn3ccnc3C)CC2)n1 19687069 QYWDQQQTWOCXKE-UHFFFAOYSA-N 436.987 4.935 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CCC2CCCC2)CC1 19700166 MYRFNCTZHQCRGA-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB Cc1nc([C@H]2CCCCN2Cc2ccc3[nH]ccc3c2)ncc1C(=O)NCc1ccccc1 19754100 YYGGDCQNAVXEIK-RUZDIDTESA-N 439.563 4.924 0 40 IJAB COc1ccc(NC(=O)c2cc(Br)cc(C)c2OC)cc1-c1ccc(CO)o1 20143137 GCXZLCYDAFQRKL-UHFFFAOYSA-N 446.297 4.779 0 40 IJAB COc1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 20426399 ZPSQODAXQFLLRQ-UHFFFAOYSA-N 444.575 4.570 0 40 IJAB COc1cc(/C=C/C(=O)Nc2ccccc2-c2nc(-c3ccco3)no2)cc(OC)c1OC 22461860 ZVDPSKRUFQJSKG-ZHACJKMWSA-N 447.447 4.674 0 40 IJAB O=C(Cc1cccc2ccccc12)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2 27794117 ABLABVNCSPDOQX-UHFFFAOYSA-N 441.556 4.896 0 40 IJAB COc1ccccc1C(=O)Nc1nc(-c2cccs2)c(NC(=O)c2ccco2)s1 28224813 ISHFLELOWZHZIA-UHFFFAOYSA-N 425.491 4.978 0 40 IJAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc(-c2ccco2)nc1-c1ccccc1 29519126 CPTMWSDGUDGUJH-UHFFFAOYSA-N 442.500 4.579 0 40 IJAB CN(C(=O)CSc1nnc(Cc2cccs2)n1C)C(c1ccccc1)c1ccccc1 31328028 NCOJTULSKZDAJA-UHFFFAOYSA-N 448.617 4.808 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1 36394673 WKZLFDHKCFSCRL-UHFFFAOYSA-N 428.492 4.676 0 40 IJAB O=C(c1ccoc1)N1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1 40074129 UKZTWGKHNYTINT-UHFFFAOYSA-N 431.355 4.729 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ncc(-c2ccc(OC)cc2)o1 48355042 MGUHUPGKIAZPMC-UHFFFAOYSA-N 433.430 4.830 0 40 IJAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 57313586 LBIZNNNLQXNILX-FYWRMAATSA-N 429.520 4.657 0 40 IJAB O=C(Nc1ncccc1OCC1CCCCC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 58165947 RZZBUAGZEWQOQU-BUHFOSPRSA-N 447.579 4.931 0 40 IJAB COc1ccc(-c2nc(C3CCN(C(=O)c4ccsc4)CC3)cc3c2ncn3C)cc1 96099985 IUBZDSZFYURVDY-UHFFFAOYSA-N 432.549 4.725 0 40 IJAB COc1ccccc1CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCC2 96344592 JKUAYUGMHOMWRG-DEOSSOPVSA-N 434.580 4.562 0 40 IJAB COc1cc(OC)c([C@@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)cc1OC 102680119 HZGYOKGRMQUJSN-OAQYLSRUSA-N 447.491 4.818 0 40 IJAB CCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC 107607114 QLSCPFPAIIISOB-UHFFFAOYSA-N 441.705 4.940 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2cccc3cccc1c23 219459988 RQPSZSXLXOBQMH-UHFFFAOYSA-N 429.520 4.605 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223194332 YLYDPQNEPCBXKF-RUZDIDTESA-N 432.539 4.535 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)ccc1Cl 223374190 NSQXMYDFAHKDET-AWEZNQCLSA-N 439.961 4.607 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 223424465 WCCPCIJDOAXMFC-KRWDZBQOSA-N 449.016 4.774 0 40 IJAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCCC2)c1C 223685865 SPTGMZKFDREQAB-XZOQPEGZSA-N 440.613 4.541 0 40 IJAB C[C@@H]1CCCCN1c1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)cn1 224027689 VZHAJRDXLATODF-GOSISDBHSA-N 442.604 4.634 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3c4ccccc4C[C@@H]3C)cc2C)cc1 224211408 KEBSFGSINBWDQD-IBGZPJMESA-N 434.561 4.720 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)c1 224415246 AKOGCBOLXQYVOV-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB CC(C)[C@H](C)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 225195245 QLSGHHVPQPXXOZ-FQEVSTJZSA-N 436.577 4.856 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2ccc(Cl)cc2Cl)cc1 225372256 COXHMIYHEXOXKB-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1cc(Cl)cc(Cl)c1 408624336 GXNHSFNMQCETRN-UHFFFAOYSA-N 433.316 4.808 0 40 IJAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2Cl)CC1=O 408642982 FKDPNEZFVSPHNU-MRXNPFEDSA-N 448.346 4.897 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)cc1 408644813 HNQYUNBHBFONRG-UHFFFAOYSA-N 434.492 4.529 0 40 IJAB O=C1NC(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccc(Br)cc23)S1 409125313 CVRMEBKCDCIOJW-IDUWFGFVSA-N 431.286 4.915 0 40 IJAB O=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)c1ccc(Br)cc1 409225739 OLHNROZHABDGBQ-UOWZEBRGSA-N 428.307 4.925 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1C 409386400 NDNDOYPIFLWMJJ-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 409389736 IQVYFRXNWLMVFW-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB O=C(Cn1cncn1)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1 643569210 NNHKUQNEJXJERP-UHFFFAOYSA-N 431.584 4.668 0 40 IJAB O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cc(Cl)cc(C(F)(F)F)c1 1670288293 HPRVAPRVPNIPID-GOSISDBHSA-N 429.847 4.524 0 40 IJAB CN1CCC(Cc2ccccc2)(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)CC1 1848352556 AAKQETOFKDTRFY-VWLOTQADSA-N 441.619 4.971 0 40 IJAB CC(C)(C)OC(=O)N1CC=CCc2ccccc2OCC(=O)OC[C@@H]1Cc1ccccc1 2037849987 BZPZQSDUCSMUMU-QFIPXVFZSA-N 437.536 4.569 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2 1341536 ULNIYVUNTHRJJL-DEOSSOPVSA-N 446.503 4.845 0 40 IJAB O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(N2C(=O)CCC2=O)cc1 1518519 XTWFDQCPTZADKZ-UHFFFAOYSA-N 443.484 4.575 0 40 IJAB CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc12 1926347 HKCUCXMITMUGBI-UHFFFAOYSA-N 447.509 4.516 0 40 IJAB COc1ccc(CCNC(=O)c2c(N)n(C3CCCCC3)c3nc4ccccc4nc23)cc1 2396403 MWDVOTUHIZKGLK-UHFFFAOYSA-N 443.551 4.653 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 2407112 APWJWTNHIYERST-IBGZPJMESA-N 449.558 4.966 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2CC)cc1 2590973 XLOWMNMMTJNSIL-UHFFFAOYSA-N 438.334 4.543 0 40 IJAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1CCc1ccc(F)cc1 2662587 HFRRPPKUQUPRKJ-UHFFFAOYSA-N 435.524 4.698 0 40 IJAB CC[C@@H]1CO[C@@](C)(CCC(C)C)N1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2722910 LTPADVPULKMICK-MWTRTKDXSA-N 427.570 4.621 0 40 IJAB CN(C)c1ccc(C(=O)OCc2ccc(COC(=O)c3ccc(N(C)C)cc3)cc2)cc1 3289622 FAESUBKFDQGGKR-UHFFFAOYSA-N 432.520 4.533 0 40 IJAB CCc1cc2c(=O)n([C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cnc2s1 8844022 YMAVWSKGRNATDK-VIFPVBQESA-N 429.851 4.892 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N=c4[nH]c5ccccc5[nH]4)c(C)c3cc2c1C 9060042 WUONMJLAITXIEF-UHFFFAOYSA-N 429.476 4.642 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4cccc(C)c4)cc3)o2)cc1 9062218 KOTMSTWJLXDZOF-UHFFFAOYSA-N 428.448 4.558 0 40 IJAB O=C(Nc1ccc(F)c(F)c1F)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9090464 ROPXNALVDNRCSI-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 9158297 OTXPTGONCGVPSG-OAQYLSRUSA-N 440.434 4.931 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)ccc1F 9174294 FFCKWENSRQQPSD-UHFFFAOYSA-N 448.560 4.733 0 40 IJAB C[C@@H](Sc1nc2cccc3cccc([nH]1)c32)C(=O)Nc1ccc(N2CCOCC2)cc1 9337426 KXSRHMHFTYMOOR-MRXNPFEDSA-N 432.549 4.672 0 40 IJAB O=C1c2ccccc2N[C@@H](c2c[nH]nc2-c2cccs2)N1Cc1ccc2c(c1)OCO2 9364732 KWGXGIZJUAJNJV-JOCHJYFZSA-N 430.489 4.634 0 40 IJAB Cc1cccc(COc2ccc([C@@H]3CC(=O)Nc4nc(-c5ccccc5)[nH]c(=O)c43)cc2)c1 9409463 VFWFFQGMAOFAGU-QFIPXVFZSA-N 437.499 4.798 0 40 IJAB CC(C)OCCCNC(=O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9850453 BHIDEVVUVCESQE-PKOBYXMFSA-N 443.009 4.622 0 40 IJAB Cc1ccccc1NC(=O)Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc(Cl)ccc21 9856247 RDHZSKBKDVUUFN-UHFFFAOYSA-N 448.881 4.972 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Cl)c(Cl)c2)CC1 10010380 QENNNRIUNORSKD-UHFFFAOYSA-N 426.731 4.568 0 40 IJAB COc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Br)cc3)n2C)cc1OC 10042085 PMKSXWYEWHMNBV-XDOYNYLZSA-N 447.354 4.583 0 40 IJAB CCc1cccc2sc(N(Cc3ccccn3)C(=O)[C@H]3COc4ccccc4O3)nc12 10187562 BWQLDRLKUGEXQX-HXUWFJFHSA-N 431.517 4.627 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1)c1ccccn1 12237344 AFOIFARPTXMOGU-UHFFFAOYSA-N 432.549 4.927 0 40 IJAB OCCn1c(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc2ccc(Cl)cc21 12549681 LYCZRLHZHQLHOM-HNNXBMFYSA-N 426.973 4.671 0 40 IJAB O=c1[nH]c(/C(Cl)=C/c2ccc(-n3cccn3)c(F)c2)nc2sc3c(c12)CCCC3 12863531 DMPNNHHYHLQMBV-UVTDQMKNSA-N 426.904 4.925 0 40 IJAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1Cl 12864212 BWODNQCHAXUKFF-UHFFFAOYSA-N 439.781 4.764 0 40 IJAB Cc1csc(N(C(=O)CSc2nnnn2-c2c(C)cccc2C)c2ccccc2)n1 12907452 OUILBOSQZKUGIY-UHFFFAOYSA-N 436.566 4.501 0 40 IJAB COc1ccc(C)cc1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 12976131 DKEJLIBMWJXQJZ-MHZLTWQESA-N 446.547 4.607 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 12998947 AGEUDPKPFQRHAH-OALUTQOASA-N 446.547 4.587 0 40 IJAB C[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13709506 WGFMAKLOFNJRAD-QGZVFWFLSA-N 428.454 4.975 0 40 IJAB O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1cc(-c2cccs2)on1 14756236 SLMUHMFNGKPHPR-UHFFFAOYSA-N 432.910 4.744 0 40 IJAB C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1ccccc1Sc1ccccc1 14922872 UNZBLDBAMIVVQG-OAHLLOKOSA-N 449.561 4.638 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 15539717 AANNNPAHCUMREG-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 16741931 WHNUUGAOFRPXPA-JOCHJYFZSA-N 436.577 4.629 0 40 IJAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCCN1C(=O)Cc1cccc(Cl)c1 19239720 FTFVGJASIDMBHN-JOCHJYFZSA-N 449.986 4.863 0 40 IJAB Cc1cc(Cc2ccc(Cl)cc2)cc(C2CCN(C(=O)CCn3ccnc3C)CC2)n1 19691613 DCSYTNWUPBJNNX-UHFFFAOYSA-N 436.987 4.935 0 40 IJAB CN(C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)C1CCCC1 20108489 YXEUVHXWWVKCGY-UHFFFAOYSA-N 441.380 4.590 0 40 IJAB CCCCCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20841665 SDIZKUYJYYCECG-UHFFFAOYSA-N 425.602 4.947 0 40 IJAB O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)Nc1cccc(Br)c1 23126447 MWILJIDILBMYPW-UHFFFAOYSA-N 440.322 4.526 0 40 IJAB COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3ccco3)C=C2C)cc1 30880695 HZRWGUCFRBNULU-FUDKSRODSA-N 438.568 4.579 0 40 IJAB biogenic,in-vitro Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NC[C@H]1CCN(c2ccccc2)C1 31236260 WDWRSCQCDNNLJR-QGZVFWFLSA-N 443.378 4.803 0 40 IJAB CC(C)c1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3Cc1ccccc1Cl)C(=O)N2C 32105867 CLYVKDGUZROTRI-DEOSSOPVSA-N 434.927 4.962 0 40 IJAB Cc1cc(C)n2ncc(C(=O)N(C)Cc3ccc(-c4ccc(Br)cc4)o3)c2n1 32795568 FIIRSMFDUWXWSC-UHFFFAOYSA-N 439.313 4.641 0 40 IJAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1 36396896 UEMHCLCWZFZZQE-UHFFFAOYSA-N 425.495 4.529 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3ncn(Cc4ccccc4C)n3)cc(C3CC3)nc21 36616896 MBIZVKQJLQKMGV-UHFFFAOYSA-N 443.555 4.618 0 40 IJAB COc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cccc(C)c3)n2)cc1 49001765 FGCYAFPSTYQQEC-UHFFFAOYSA-N 441.534 4.607 0 40 IJAB CCOC(=O)c1cccc(Nc2c(C(=O)N3CCCC[C@H]3C)cnc3nc(C)ccc23)c1 49005302 NNVDMYOJJZJNFR-QGZVFWFLSA-N 432.524 4.873 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1cccc(F)c1 57473495 SKBRWTKHHFYOHX-UHFFFAOYSA-N 439.537 4.571 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1cccc(OCC(F)(F)F)c1)c1ccccc1 58983457 OKZOEEHCPRZSEW-UHFFFAOYSA-N 428.410 4.810 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)Cc2cccc(Cl)c2)n1 72341482 BNODUQNJKPNXRI-NRFANRHFSA-N 435.959 4.554 0 40 IJAB COc1ccc(CNC(=O)C(C)(C)Oc2ccc([C@@H]3CC3(Cl)Cl)cc2)cc1OC 72402250 JZORDPFBLQTUKV-KRWDZBQOSA-N 438.351 4.839 0 40 IJAB CCOc1ccccc1CN(C[C@@H](C)O)C(=O)/C=C/c1cc(Cl)c(OC)c(OCC)c1 78282119 JJDISDCBQBOHPH-FMQWLBJXSA-N 447.959 4.569 0 40 IJAB Cc1csc(C2(NC(=O)Nc3ccc(N4C[C@H](C)O[C@H](C)C4)c(F)c3)CCCC2)n1 89705448 PBIYLBYLDNNLMH-IYBDPMFKSA-N 432.565 4.795 0 40 IJAB COc1ccc([C@H]2SCC(O)=Nc3ncn(-c4cccc(Br)c4)c32)cc1O 95480647 UHVSHKWNNHBDKP-GOSISDBHSA-N 446.326 4.773 0 40 IJAB COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114872 FIAVFUXYPQFIJS-GOSISDBHSA-N 446.455 4.575 0 40 IJAB biogenic COC1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1 96122402 YHAWEICSUONPSK-UHFFFAOYSA-N 448.894 4.775 0 40 IJAB CC(C)CNC(=O)C[C@H]1CC2(CCN(C(=O)NC3CCCCC3)CC2)Oc2ccccc21 96243368 BDHGBJZUWPDNPR-FQEVSTJZSA-N 441.616 4.592 0 40 IJAB COc1ccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 223061502 JFNGIXALWNVKCE-LJQANCHMSA-N 442.625 4.569 0 40 IJAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 223109985 OWNZSULDNKZEIY-PKTZIBPZSA-N 446.576 4.876 0 40 IJAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223505889 ZYRSRPRYKILKRQ-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)[nH]1 224112505 ZQXBYZWPYNASSU-FGZHOGPDSA-N 433.581 4.798 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)cc1 224112846 XKLJRDCNGDCHFJ-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3c(C)cccc3C)ccc2C)cc1 224322516 TXGFFBSQSJNJND-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB COc1ccc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1OC 224538946 ZQYRGIYOWPSCJM-UHFFFAOYSA-N 437.367 4.539 0 40 IJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2F)cc1 224571808 BOONGCQQZPBPMN-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)cc1 224887800 XLCASKNAIOHGOY-UHFFFAOYSA-N 443.297 4.852 0 40 IJAB S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCO2 225345375 USETXSRVEGOTLQ-UHFFFAOYSA-N 429.394 4.984 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225611847 GFYQRYZPLYQANJ-HRAATJIYSA-N 434.939 4.580 0 40 IJAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C 225638359 QRPBNDAXRSOYRM-RPWUZVMVSA-N 447.608 4.521 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 225750530 XCXJJJIVXZWNBG-CVDCTZTESA-N 442.625 4.818 0 40 IJAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCC2)n1 226008654 SFUSHCZHNOAQHA-SFHVURJKSA-N 430.666 4.855 0 40 IJAB O=C(NC(=S)Nc1cc(Br)ccc1-c1ccc(C(=O)O)o1)c1ccccc1 226355129 MKDRQPODVMRCPQ-UHFFFAOYSA-N 445.294 4.534 0 40 IJAB CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)N=C3N=CNN32)cc1 408554279 CWKPXDRSEJCGKH-OAQYLSRUSA-N 437.931 4.691 0 40 IJAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 408599988 QHAGNAHUEPKWIH-YBFXNURJSA-N 428.485 4.536 0 40 IJAB CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 408702032 JTVJGIFRVTVTPM-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB Cc1cccc(OCc2nn(CC(=O)Nc3ccc(Br)cc3C)c(=S)o2)c1 409162559 FWUMCKSYLSZJKU-UHFFFAOYSA-N 448.342 4.803 0 40 IJAB COc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(C)cc3)n2C)cc1Br 409193883 GVIAGIXAHRJYPC-XDOYNYLZSA-N 431.355 4.883 0 40 IJAB CCn1ncc2c(C(=O)N[C@H](C)[C@H]3OCCc4sccc43)cc(-c3ccccc3)nc21 561838036 PASDQSYINMQLSN-IVZQSRNASA-N 432.549 4.612 0 40 IJAB CC[C@@H](NC(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1)[C@@H](O)c1c(F)cccc1F 1137414258 ODZACYITFWJXJK-WIYYLYMNSA-N 443.494 4.845 0 40 IJAB Cc1ncsc1CN1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)N(CC(C)C)C2=O 1615160223 ZKCNVDDVKOOWRJ-OAQYLSRUSA-N 429.605 4.672 0 40 IJAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O)C(=O)c1ccccc1 670122 BRFYSPMQMUHVTM-AWEZNQCLSA-N 433.847 4.569 0 40 IJAB O=C(OCc1ccccc1)c1cc2cc(Br)cc(Br)c2oc1=O 841036 UXIMRLNBBYKVSJ-UHFFFAOYSA-N 438.071 4.675 0 40 IJAB Cc1c(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)oc2ccccc12 1099947 LLBZMDDDBFHHFV-UHFFFAOYSA-N 427.489 4.602 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)c1 1326130 FHTYEKDYHMVWAZ-LBPRGKRZSA-N 443.594 4.873 0 40 IJAB O=C(c1cccc(F)c1F)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 1436583 ZDULKAHHRQEWKJ-DEOSSOPVSA-N 432.426 4.963 0 40 IJAB biogenic COc1ccc2c(Cc3ccccc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 1578257 RHYJSWUEYGGRFX-UHFFFAOYSA-N 426.492 4.687 0 40 IJAB O=C(Nc1ccccc1F)c1cc2cc(Br)cc(Br)c2oc1=O 2287177 NCRLUCBIWKXOPI-UHFFFAOYSA-N 441.050 4.709 0 40 IJAB COc1ccc(S(=O)(=O)c2c(N)n(C3CCCCC3)c3nc4ccccc4nc23)cc1 2426016 LQVQVPPMFGMKKV-UHFFFAOYSA-N 436.537 4.513 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)NCCC1=CCCCC1 3059377 UJFIKYKCQGGTAN-UHFFFAOYSA-N 425.579 4.546 0 40 IJAB COc1ccc(NC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)cc1OC 3265837 LYXXIMODXYCEML-LDADJPATSA-N 441.480 4.627 0 40 IJAB Cc1ccc(Cn2c(SCC(=O)N[C@@H](C)c3ccccc3)nc3ccccc3c2=O)cc1 3491914 CKWSTSWRYRWXQB-IBGZPJMESA-N 443.572 4.723 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H]2CCCN2c2cc(C(F)(F)F)ccc21 8781592 MBGJBGOAJFNMMQ-AWEZNQCLSA-N 446.878 4.545 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)c2C)no1 8860809 IZADRCUHTQURTR-UHFFFAOYSA-N 447.564 4.883 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2 8961072 XADVXEUFTFWGKL-UHFFFAOYSA-N 444.896 4.532 0 40 IJAB Cc1cc2c(cc1C)-c1c(sn(-c3ccc(S(N)(=O)=O)cc3)c1=S)C(C)(C)N2 8974632 RNCDVHHCUFUANP-UHFFFAOYSA-N 431.608 4.860 0 40 IJAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1nc(-c2ccc3c(c2)OCO3)cs1 9058191 VMSJVLTWUOGQGK-UHFFFAOYSA-N 446.410 4.546 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1-c1ccccc1 9209282 RDEOTLHHDGDJHE-GOSISDBHSA-N 444.560 4.912 0 40 IJAB CSc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2nc3ccsc3c(=O)[nH]2)cc1 9513692 ACLNSKBJWBSEHD-FMIVXFBMSA-N 447.585 4.949 0 40 IJAB COc1cc(C(C)=O)ccc1OCC(=O)N1CCc2sccc2[C@H]1c1cccs1 9534739 XOLWJOPPWUZZHS-QFIPXVFZSA-N 427.547 4.574 0 40 IJAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 9540049 AGYXCUTTYQZSFK-XMMPIXPASA-N 443.503 4.541 0 40 IJAB Cc1oc2cc(O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)ccc2c(=O)c1-c1ccccc1 9586071 VXFJFLMMILCJTB-INIZCTEOSA-N 443.455 4.903 0 40 IJAB O=C(CSc1nc2c(c(=O)n1CCc1ccccc1)SCC2)c1ccc(Cl)cc1 9602711 HGINCQJXUSGJDP-UHFFFAOYSA-N 442.993 4.763 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1 9951919 YNJJXSGNGRVMOR-UHFFFAOYSA-N 447.608 4.925 0 40 IJAB COCCn1cc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21 10187725 LYNLVGWFJBZJBA-UHFFFAOYSA-N 446.473 4.661 0 40 IJAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccccc1-c1ccccc1 11656960 SEQFTXLUJDGODE-UHFFFAOYSA-N 425.414 4.608 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)[C@H](C)SCc1ccc(Br)cc1 11657789 MLKGDPRXUKRRNL-LBPRGKRZSA-N 437.359 4.677 0 40 IJAB COc1cc(C(=O)O)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 12192905 HRFVOVVFIBYZIV-RDPSFJRHSA-N 430.460 4.644 0 40 IJAB CC(C)N(C(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 12590642 OXJULXWZKWLOEI-GOSISDBHSA-N 442.610 4.719 0 40 IJAB COc1ccc(OCc2nnc(SCc3ccc(Br)cc3F)n2C)cc1 12599636 FGMHFGLGMLEATK-UHFFFAOYSA-N 438.322 4.597 0 40 IJAB O=C(Oc1cc(Cl)ccc1Cl)c1nn(Cc2ccccc2)c(=O)c2ccccc12 12675444 WUAWFWSIQZNYSK-UHFFFAOYSA-N 425.271 4.971 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(-c2ccc(C)s2)nc2onc(C)c12 12741863 AVDPPADMKPPIHS-UHFFFAOYSA-N 436.493 4.787 0 40 IJAB CCOc1ccc(CCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1OCC 12792146 QUPJLGZDHWBQHN-UHFFFAOYSA-N 427.932 4.604 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1 12944705 DERUOSYBMIISLP-DEOSSOPVSA-N 428.536 4.804 0 40 IJAB Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(Cl)cc3)nc2s1 13564807 FPMIPWJUPZQESB-UHFFFAOYSA-N 445.953 4.792 0 40 IJAB CCOc1cc(C(=O)N2CCc3cc4c(cc3[C@H]2C)OCCCO4)ccc1OC(F)F 13576360 LKPUWDNCHWABIH-CQSZACIVSA-N 433.451 4.608 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 14122999 SKKNRUVMUHUMPJ-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB O=C(N[C@H](c1ccccc1)c1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCO2 15778709 YOGRXACLIJYVBT-HXUWFJFHSA-N 433.851 4.638 0 40 IJAB CCCCCOc1ccc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1 15911488 FWSNLONTLHOSQL-UHFFFAOYSA-N 447.553 4.906 0 40 IJAB O=C(CCc1ccc(F)cc1)N1CCC([C@H]2CC=CCN(Cc3ccccc3)C2=O)CC1 19696301 RZVVVNQWGMJIHP-RUZDIDTESA-N 434.555 4.602 0 40 IJAB COc1cccc(CN2CCC[C@H](c3ccc4c(NCc5cccc(C)n5)n[nH]c4n3)C2)c1 19742886 COWMBQZAJKGTOI-FQEVSTJZSA-N 442.567 4.662 0 40 IJAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C[C@H]1C 20449116 KZGVJFUVNFZBPN-QGZVFWFLSA-N 436.533 4.832 0 40 IJAB CC[C@@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 20456430 QLQNTSIMNAJBSN-SFTDATJTSA-N 437.005 4.788 0 40 IJAB Cc1cc(=O)c(C(=O)N2CCC[C@@H]2c2cccs2)nn1-c1ccccc1C(F)(F)F 22131826 VKTYPWLZLOTUCO-MRXNPFEDSA-N 433.455 4.599 0 40 IJAB CC(C)c1ccccc1N(CC(=O)Nc1ccc(OC2CCCC2)cc1)S(C)(=O)=O 22401555 OXENMNXDUFWKCI-UHFFFAOYSA-N 430.570 4.536 0 40 IJAB NC(=O)c1ccc(NC(=O)CSCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 24843718 YZBYQEUNQZYAQF-UHFFFAOYSA-N 442.544 4.510 0 40 IJAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCCc1ccccc1 28644756 USBUVGVNOPWUDB-QFIPXVFZSA-N 426.626 4.585 0 40 IJAB Cc1nc(COc2ccccc2/C=C/C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cs1 30030618 RIJTZZRDWRPGOS-MDRMPYQZSA-N 433.577 4.559 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(OC)cc3s2)cc1 32127490 SHMFDIMWKRQQKW-UHFFFAOYSA-N 435.958 4.874 0 40 IJAB O[C@@H](COCc1ccccc1)Cn1c(Cc2nc3ccccc3s2)nc2ccccc21 32932973 REHIOYPWHZUMTM-LJQANCHMSA-N 429.545 4.815 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(CC)cc2)cc(I)c1OC 33664388 YAJPGAJUMPENNV-UHFFFAOYSA-N 425.266 4.513 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 33794500 NCFNSHSDFBYCIH-IBGZPJMESA-N 442.968 4.841 0 40 IJAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1ccc(F)c(F)c1F 40134509 UDGAJVXRDMENKD-UHFFFAOYSA-N 428.336 4.501 0 40 IJAB COCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1 40397122 RQWJYQLSLQFHSJ-WHSLLNHNSA-N 434.515 4.994 0 40 IJAB CC(C)CCn1c(SCC(=O)N[C@@H](C)CCc2ccccc2)nc2ccsc2c1=O 57426045 MLCVDQQZDFBVJL-KRWDZBQOSA-N 443.638 4.734 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)c1 57488269 APKKEFZJYIPTGC-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB COc1cccnc1NC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 60330436 FWLNZJUJCNYMHI-UHFFFAOYSA-N 445.426 4.671 0 40 IJAB CC[C@H](C)n1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2ccsc2c1=O 67335143 JNSPLAGEVNPGDQ-NSHDSACASA-N 437.974 4.822 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 71761889 PUHYEFYEVPERGK-UHFFFAOYSA-N 431.505 4.545 0 40 IJAB CCOC(=O)C[C@H](OC(=O)CCc1c(C)nn(C)c1C)c1cc(Cl)cc(Cl)c1 72310807 JHRVHNVOBTZINM-SFHVURJKSA-N 427.328 4.514 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@H]2CCCN(CC(=O)NCc3ccccn3)C2)n1 72353967 WCSYUEAXCCPDKD-QFIPXVFZSA-N 448.998 4.525 0 40 IJAB Cc1ccoc1C(=O)N1CCC2(CC1)C[C@H](CC(=O)Nc1cccnc1)c1ccccc1O2 96079940 GQBNVTGYACUOKP-IBGZPJMESA-N 445.519 4.553 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102350236 NCTFZHIFHPXAPH-WZGNDQMWSA-N 434.374 4.909 0 40 IJAB Cc1cc2c(cc1C)n([C@H]1CC(=O)[C@H]3OC[C@H]1O3)c(=S)n2Cc1ccccc1Cl 102992242 RFAHFSKNQAUVLL-TYPHKJRUSA-N 428.941 4.746 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 113941613 SZQHKDGFSFHPIP-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H](C)c1cc(C)ccc1C 219477000 MCUHVGCSIDQZBS-LJQANCHMSA-N 448.588 4.919 0 40 IJAB CC[C@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)cc1C 219636965 RVANTROEDSLUQJ-NRFANRHFSA-N 437.005 4.771 0 40 IJAB CCc1ccccc1NC(=O)[C@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691445 CZZLHFPGBUKFPQ-SFHVURJKSA-N 429.369 4.739 0 40 IJAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223505993 ZYRSRPRYKILKRQ-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccccc2)c1 224291937 CQKFVMXXCJVENW-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 224518001 MOIRLOHBDSEQLG-HSZRJFAPSA-N 426.626 4.808 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1cccc(Cl)c1Cl)S(C)(=O)=O 224900658 KHPKKCNHYPFDMS-HNNXBMFYSA-N 437.433 4.872 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1Cl 225159159 INNRMTSNLYKFAZ-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 225235796 QAXJXOCKTCJWSC-RTBURBONSA-N 428.548 4.660 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)Cn2c(C)nc3ccccc32)o1 257344528 ZXRSMJBYHVPBDO-QHCPKHFHSA-N 444.535 4.686 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 260759338 AQSNDFDOPCYXNK-KKSFZXQISA-N 437.005 4.633 0 40 IJAB CCOc1cc(C(=O)Nc2c(C)cccc2C)cc(I)c1OC 408618890 HUUPGTWRCAJFOE-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 409110250 AGHWPZXCODWSMC-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB CC(C)OC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 409354741 AADKVIXYTSNRSC-XIGIHCPSSA-N 437.495 4.648 0 40 IJAB CC1=CC(C)(C)N(C)c2cc3oc(=O)c(-c4cc(O)nc(N5CCC(C)CC5)n4)cc3cc21 575473291 SUHHSDCPRYXVGJ-UHFFFAOYSA-N 446.551 4.824 0 40 IJAB CC(C)(C)c1ccc(O)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 1623461844 ZPVFXSGCMCJTHS-UHFFFAOYSA-N 442.512 4.882 0 40 IJAB O=C(NC1CCC(C2CCC2)CC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 1629812262 BJKXQKKORPEQCO-UHFFFAOYSA-N 430.545 4.715 0 40 IJAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1 674849 OUULOMTZXUBWJE-PMACEKPBSA-N 444.457 4.824 0 40 IJAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1 991559 AKFJQPSKBOWCFB-DEOSSOPVSA-N 443.503 4.541 0 40 IJAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C1(c2ccc(C)cc2)CC1 2265513 RJMZCQYXXUYDOD-UHFFFAOYSA-N 427.298 4.696 0 40 IJAB Cc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1Cc1cccs1 2624169 QUZHMXRYBWTAEV-UHFFFAOYSA-N 428.863 4.932 0 40 IJAB COc1ccc(/C=C2/N=C(c3ccc(Oc4ccccc4)cc3)OC2=O)cc1OC(C)=O 3253358 RQMZPENOOQHLFH-KGENOOAVSA-N 429.428 4.757 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C 3346899 FTRIMGXGLJVYHI-UHFFFAOYSA-N 445.544 4.824 0 40 IJAB CN(c1cccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c1)S(C)(=O)=O 3350251 XEMBPWVRMLIRHG-RCCKNPSSSA-N 440.952 4.915 0 40 IJAB CCCCCOc1ccc(-c2nc3s/c(=C\C=C\c4ccccc4OC)c(=O)n3n2)cc1 3649050 VIKQNQLBTJKNJB-MPKDLLNHSA-N 447.560 4.608 0 40 IJAB CCn1c(COc2cccc(C(F)(F)F)c2)nnc1[S@](=O)Cc1ccc(Cl)cc1 8873928 FGKJQNNYNNKEMD-LJAQVGFWSA-N 443.878 4.857 0 40 IJAB COc1ccc2c(CC(=O)Nc3ccc(C(=O)Nc4ccccc4OC)cc3)coc2c1 8986902 AYSKBVAYCVZYSG-UHFFFAOYSA-N 430.460 4.884 0 40 IJAB CN(CCOc1ccc(Cl)cc1)Cn1nc(-c2ccc(F)cc2)c2ccccc2c1=O 9385052 FDLMYCMDFBTUMC-UHFFFAOYSA-N 437.902 4.824 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccccc2OC)nc2c(oc3ccccc32)c1=O 9749253 WZTHLMCDXFDYAU-UHFFFAOYSA-N 437.521 4.682 0 40 IJAB O=c1c2ccc(Cl)cc2nc(SCCOc2ccc(F)cc2)n1C[C@@H]1CCCO1 9962317 QAEATRBMWHOZNL-KRWDZBQOSA-N 434.920 4.539 0 40 IJAB CCc1ccc(Cl)c(CC)c1NC(=O)CN1CCC[C@H](C(=O)Nc2ccccc2)C1 12328617 IWZNCANJEFCGQA-SFHVURJKSA-N 427.976 4.754 0 40 IJAB Cc1ccc(C(=O)CSc2nccn(-c3ccc(Br)cc3)c2=O)c(C)c1 12415315 PQNQQDWSPPFDPK-UHFFFAOYSA-N 429.339 4.587 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CNc2cccc(C(C)=O)c2)cc1 12558178 MJDSSBXLIYBLKT-RUZDIDTESA-N 427.504 4.688 0 40 IJAB O=C(Nc1ccccc1Br)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12771768 DLXJXMMPMCLZRV-UHFFFAOYSA-N 426.314 4.528 0 40 IJAB COC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)c(C)c1 12796918 UZBGGGFITGTTAS-LLVKDONJSA-N 426.694 4.604 0 40 IJAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl 12984744 RPXOLNUUIPTKGO-WGERFFLFSA-N 446.975 4.503 0 40 IJAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4cc(F)c(F)cc4Cl)cc3)nn2)n1 13009707 PFBCFRGRCWJBQU-UHFFFAOYSA-N 440.841 4.898 0 40 IJAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1Cc1nc2ccccc2s1 13145617 CEWGUYZTMPWUIZ-UHFFFAOYSA-N 427.529 4.572 0 40 IJAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 13776497 NKTVGCVHSBNONZ-QFQXNSOFSA-N 446.503 4.963 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C2CCCC2)cc1 14015935 MTKMYFWQPVYEFT-MRXNPFEDSA-N 435.549 4.834 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 15398257 XSXWGMVYSOQHGE-UHFFFAOYSA-N 436.577 4.954 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)SCc1nc(N)nc(Nc2ccccc2C)n1 15495525 DNQPQHKFVUPTPG-AWEZNQCLSA-N 442.976 4.728 0 40 IJAB COc1cc(OC)c(OC)cc1CNCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 15581259 RUDVHELEVACMGV-UHFFFAOYSA-N 447.510 4.994 0 40 IJAB COc1ccc([C@@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)cc1Br 15946347 SZITYLYJNWNTNF-QGZVFWFLSA-N 436.375 4.715 0 40 IJAB O=C(NCc1ccc(Cl)cc1)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15967636 RLTGWMLPCJVTIM-ISKFKSNPSA-N 441.918 4.608 0 40 IJAB biogenic Cn1ccnc1[C@H](NC(=O)Cc1csc(-c2cccs2)n1)c1ccc(Cl)cc1 16263145 BBNUNEDMAMSWAC-GOSISDBHSA-N 428.970 4.707 0 40 IJAB O=C([C@H]1CC=CCC1)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373275 BZSGHWCBCWUDBE-PZJWPPBQSA-N 425.536 4.954 0 40 IJAB COc1cccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)c1 20193500 ARWLDVFFXYMIPI-DEOSSOPVSA-N 449.620 4.963 0 40 IJAB Cc1cc(NC(=S)NC(=O)COc2ccccc2)cc(-c2nc3ccccc3s2)c1O 22528698 PQGZFYPFEXOZIR-UHFFFAOYSA-N 449.557 4.869 0 40 IJAB O=C(CSc1nccc(C(F)(F)F)n1)N1N=C(c2cccs2)C[C@H]1c1ccco1 22614446 LCKFAVKINYOBCD-LBPRGKRZSA-N 438.456 4.620 0 40 IJAB Cc1cc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)c(C)n1C1CC1 24969289 HEBXKTLEWJASPZ-UHFFFAOYSA-N 427.501 4.632 0 40 IJAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)c1nnc(-c2ccccc2)o1 26055345 WPRIFUYMGSKYIV-GOSISDBHSA-N 446.580 4.826 0 40 IJAB COc1ccc(OCC(=O)Oc2ccc3oc(=O)sc3c2-c2ccc(OC)cc2)cc1 27017138 VUVJTTWOOMDZMN-UHFFFAOYSA-N 438.457 4.523 0 40 IJAB Cc1ccc2c(C)c(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)oc2c1C 27580125 SMYISDDXIXGNTE-NRFANRHFSA-N 426.944 4.815 0 40 IJAB COCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1 28363016 CLBXPRFYLDKUSH-UHFFFAOYSA-N 437.352 4.629 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2 32674786 CKEWUCVBAIHVMF-UHFFFAOYSA-N 438.446 4.775 0 40 IJAB COc1ccccc1[C@@H](C)N(C)C(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 32796611 XGEOFBQOOPRMLK-QGZVFWFLSA-N 427.504 4.536 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)c1 33499544 HJQRIRXEADOGJT-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccccc1OCc1ccccn1)CC(O)=N2 36353372 BKCXUYIBZHRGOY-QGZVFWFLSA-N 446.898 4.722 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)sc2c1CCCC2 38857903 ZHHZBSARJPISAO-INIZCTEOSA-N 447.000 4.918 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCc1ncc(-c2ccccc2)o1 39482277 PSXFPPZHOIIHET-QFIPXVFZSA-N 426.472 4.946 0 40 IJAB COc1ccccc1OCC(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1F 40154990 KELUACAJTXBTPY-JOCHJYFZSA-N 444.300 4.881 0 40 IJAB COc1ccccc1N1CCN(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)CC1 58065592 IFTLTODWRNSNCU-UHFFFAOYSA-N 428.964 4.693 0 40 IJAB Cc1cc(-c2cc(=O)n(CC(=O)N(C3CCCCC3)C3CCCCC3)nc2C2CC2)on1 72340384 QUPLTYFKEVVBPF-UHFFFAOYSA-N 438.572 4.578 0 40 IJAB Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 72354815 IQKKFMFJLVRUBC-IBGZPJMESA-N 444.432 4.790 0 40 IJAB O=C(N[C@@H]1CCN(CC(F)(F)F)C1)c1sc2cc(C(F)(F)F)ccc2c1Cl 84452354 XCBZMYLOEYWXAE-SECBINFHSA-N 430.801 4.940 0 40 IJAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@@H](c4cc(OC)cc(OC)c4)C3=C(O)C2)cc1 102745045 LKHWEYKXPUEDCQ-PEBXRYMYSA-N 448.479 4.724 0 40 IJAB COC(=O)c1cccc(Cn2cc(/C=C3\SC(=O)N(C(C)C)C3=O)c3ccccc32)c1 106379699 XZQJRBJXUPMKRS-MTJSOVHGSA-N 434.517 4.921 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1 222684627 KLLIUTCQYDMFAM-CQSZACIVSA-N 425.381 4.557 0 40 IJAB Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)Cc2ccc(Cl)cc2)cc1 222769289 AGUTYCUONQWWLB-HXUWFJFHSA-N 434.967 4.925 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H](CC)c3ccc4c(c3)CCCC4)ccc21 223145861 MYRIBCZLMRGVBU-HXUWFJFHSA-N 444.622 4.781 0 40 IJAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 223499692 JBOIAWMKEOTDOL-NRFANRHFSA-N 433.017 4.808 0 40 IJAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 223638667 WDCAQVUKKYOGGZ-UHFFFAOYSA-N 449.016 4.656 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 223844896 SANVBIVRXCBXTP-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1)c1ccc(OC)cc1 223950479 IACDYBAZGVHPJY-HSZRJFAPSA-N 438.549 4.686 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(COc3cccc4ccccc34)c2)CC1 224305270 FXQOZEVDGGGHNK-UHFFFAOYSA-N 447.531 4.843 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 224604235 SGTSEEJVTGUNQM-DEOSSOPVSA-N 438.637 4.996 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC(C)C)cc2)cc1 224890300 CWYMVEJUIFYHCC-JCMHNJIXSA-N 436.533 4.954 0 40 IJAB C[C@H](Oc1cccc2c1CCCC2)C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1 225862350 RDIREOYAVOKDTR-KRWDZBQOSA-N 433.552 4.997 0 40 IJAB CC(C)C(=O)NC[C@H]1CC[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)CC1 257265535 LZAWVHIZBISGPB-QAQDUYKDSA-N 436.581 4.990 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@H](Cc2cnc3ccccc3c2)CC1 257315488 VBPQSFLTEWRPTK-JOCHJYFZSA-N 443.591 4.552 0 40 IJAB COc1ccc(CCN2Cc3nc(C4CCN(C5CCCCC5)CC4)ccc3C2=O)cc1 257328850 XHJCFZHQUDDNMB-UHFFFAOYSA-N 433.596 4.801 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)c1 408544426 JAULOPHBQJLVQZ-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 408675384 IAKPQARCARYPGG-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408678582 SVWPMVFORHCDTC-UHFFFAOYSA-N 442.512 4.515 0 40 IJAB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1)C(=O)OC 409058804 TWTOZEWCSXTRGS-UHFFFAOYSA-N 429.683 4.955 0 40 IJAB CCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409113226 HCKCCKABGZDOGR-UHFFFAOYSA-N 428.432 4.603 0 40 IJAB O=C(Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)Nc1ccccc1F 409128966 JLBGWZRFGUZTAP-UHFFFAOYSA-N 432.436 4.880 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O 409208217 ARHAIWMTPJIWMM-RBYWHNRPSA-N 425.506 4.644 0 40 IJAB Cc1nccc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)n1 546527768 ZOSITFNGNKQJKX-UHFFFAOYSA-N 438.466 4.636 0 40 IJAB COC(=O)CCc1ccccc1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F 1546175318 MBNWPCVYPLWYTK-KRWDZBQOSA-N 433.348 4.844 0 40 IJAB O=C1NCCOc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccsc2)CC1 2037978145 DGPVDKSNLXJHFU-RUZDIDTESA-N 447.604 4.906 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccccn1 1362464 BBAYBYBGQDFOET-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1 2684840 QMPAMLBJYQZHTP-UHFFFAOYSA-N 435.842 4.767 0 40 IJAB Cc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccccc12 2692319 KYBYWVZKYPGFQH-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB CCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1Cc1ccco1 3444698 YHJKGTAZMFDNQC-UHFFFAOYSA-N 434.517 4.931 0 40 IJAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc1 8591969 FYLZIPILFJRCFY-JOCHJYFZSA-N 431.492 4.517 0 40 IJAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(COc2ccccc2)o1 8756679 UJSGTNZJKZOENA-UHFFFAOYSA-N 435.505 4.557 0 40 IJAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccccc1)N2 9109432 CELOWCPZCBKZJX-FGZHOGPDSA-N 443.482 4.581 0 40 IJAB CCOc1cccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c1 9158206 KILZFZKODXJANU-UHFFFAOYSA-N 430.504 4.940 0 40 IJAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3)NC2=S)cc1 9189160 WXSPXXPBOZGCLH-JWGURIENSA-N 430.529 4.927 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1 9238251 YZOGMPNPODSHME-SFTDATJTSA-N 427.533 4.651 0 40 IJAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccccn3)sc2c1 9240737 HJOMHGIATDAKIH-HXUWFJFHSA-N 425.469 4.856 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Nc3ccccc3F)c2)cc1 9283009 LMPBLZMFBLUZKA-UHFFFAOYSA-N 429.473 4.588 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2Cc2ccco2)c1 9309374 PZJKKNYJKAJTKO-UHFFFAOYSA-N 447.564 4.692 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O 9311716 DMYQQGYTHUJZCA-MTJSOVHGSA-N 434.517 4.597 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(OCc3c(C)noc3C)cc2)c1 9337777 DLUACJQMTQKMPW-QHCPKHFHSA-N 436.508 4.865 0 40 IJAB COc1ccc(CNC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)cc1 9390585 UIRLDYQZLLNQCR-UHFFFAOYSA-N 440.609 4.946 0 40 IJAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1ccc(F)cc1 9518511 VOVRRGYMJJQVEV-UHFFFAOYSA-N 432.407 4.848 0 40 IJAB O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1n[nH]c(=O)c2ccccc12 9671939 GMISWMPLEGMYMT-UHFFFAOYSA-N 441.516 4.659 0 40 IJAB O=C(CSc1[nH]c(-c2cccc(Cl)c2)nc1-c1ccccc1)NC[C@@H]1CCCO1 9674086 SDKKXCKWNHZAMV-SFHVURJKSA-N 427.957 4.784 0 40 IJAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)Nc1ccc(N2CCCCCC2)cc1 10037224 OUPQYXKKDORIKP-UHFFFAOYSA-N 425.533 4.722 0 40 IJAB Cc1cccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 10448032 GUMRAMKPSWOICX-AREMUKBSSA-N 430.573 4.742 0 40 IJAB COc1ccc(Br)cc1C(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1 12137924 VJQWLGBUEOTNRK-AWEZNQCLSA-N 440.721 4.921 0 40 IJAB O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 12799961 HYECQVWOHREPQN-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 12850458 LFCHEBWINLNLKS-CYBMUJFWSA-N 437.853 4.571 0 40 IJAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCc1ccc(C(C)(C)C)cc1 12997897 KCGNZOVOGLROOU-UHFFFAOYSA-N 425.960 4.855 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc(Cl)c1 13579686 PPBCNRTUGHUKKK-KDURUIRLSA-N 426.925 4.526 0 40 IJAB COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2OC)cc1 13618342 YCBYAYMXBCVASM-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cc1cccc(NC(=O)CNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1C 14137058 MWPRASUDWTWVKA-UHFFFAOYSA-N 430.533 4.586 0 40 IJAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1 16048027 PCUFGCLNCJPAGN-UHFFFAOYSA-N 426.494 4.515 0 40 IJAB CC1(C)[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]1C(=O)NCc1ccc(Cl)cc1 16577246 RKIOXTJPYYSHCE-FXAWDEMLSA-N 433.379 4.978 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 16639179 IKFMLFKJPHGSHY-UHFFFAOYSA-N 441.336 4.997 0 40 IJAB CC(=O)O[C@H](COc1ccc(N(C)C(C)=O)cc1)Cn1c2ccccc2c2ccccc21 16890339 OIOSADXFLGHWFY-QFIPXVFZSA-N 430.504 4.788 0 40 IJAB COc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1OC 16959830 ZRJZZUYXGDDXRY-UHFFFAOYSA-N 436.533 4.540 0 40 IJAB CC(C)Oc1cccc(CN2CCC[C@H]([C@@H](NC(=O)c3ccccn3)c3ccccn3)C2)c1 19450866 PAXPZFAIOXDMHG-BKMJKUGQSA-N 444.579 4.647 0 40 IJAB C[C@@H](C(=O)N1CCC[C@](Cc2ccccc2-c2cccs2)(C(N)=O)C1)c1ccccc1 19459140 WHJUNSFISVHBPK-NIYFSFCBSA-N 432.589 4.855 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@H]2c2ccc3c(C)nn(-c4ccccn4)c3n2)cc1C 19742450 HGQSWEDINVNYOU-QHCPKHFHSA-N 425.536 4.647 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CCc2ccc(F)cc2)ncc1C(=O)Nc1ccccc1 19755790 SSSHKZMLQQKKSX-QHCPKHFHSA-N 446.526 4.863 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(C)cc1 19818596 BZOGSPRLFYSGHD-RPWUZVMVSA-N 439.515 4.660 0 40 IJAB Cc1nc(C(C)(C)C)nc2sc(C(=O)NCc3cccc(NC(=O)C4CC4)c3)c(C)c12 22508553 LXRFYAWEEKPVHE-UHFFFAOYSA-N 436.581 4.884 0 40 IJAB O=C(N[C@H](Cc1ccccc1)c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 22586750 SRRJQXXNYAJCSB-RUZDIDTESA-N 448.513 4.917 0 40 IJAB Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 22997977 XKIBOCCCWJOVFW-UHFFFAOYSA-N 445.535 4.560 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cccc3C(C)C)CC2)cc1 23652383 AEZWKAUWQNGZSI-UHFFFAOYSA-N 444.597 4.557 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 30868592 GPQHIXOHRCGBRW-QFIPXVFZSA-N 447.000 4.712 0 40 IJAB CCCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12 31903893 NFPDWNWXXBJCDK-UHFFFAOYSA-N 438.593 4.525 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1ccc(Br)cc1F 31959735 VMMKLJZUCXATOY-UHFFFAOYSA-N 426.307 4.557 0 40 IJAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3nc4ccccc4o3)nnc12 32560004 GLURMXTUJLPZPW-UHFFFAOYSA-N 439.500 4.775 0 40 IJAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 33808581 YOKYJNAUPQOHQS-HAKPAVFJSA-N 446.506 4.555 0 40 IJAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(Cc4ccc(F)cc4)c3c2=O)cc1 35400629 GQMMOWDOBZCNNI-UHFFFAOYSA-N 427.479 4.904 0 40 IJAB CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)S(=O)(=O)c1cccc(Cl)c1Cl 40135500 SPNCFWKHAOHGOF-UHFFFAOYSA-N 442.343 4.776 0 40 IJAB COc1cc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2Cc2ccccc2)ccc1OC(F)F 48339787 VZDGIQIFTZVYEM-YADHBBJMSA-N 425.431 4.828 0 40 IJAB COc1ccc2sc(OC3CCN(C(=O)c4cc5cccc(OC)c5o4)CC3)nc2c1 49432946 KYSLPMVUYWHYNQ-UHFFFAOYSA-N 438.505 4.743 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N[C@@H](C)c2ccccc2F)cc1 57381125 QEUDAGRMVFDVLN-IRXDYDNUSA-N 435.499 4.764 0 40 IJAB CSCC[C@@H](NC(=O)c1ccc(-c2ccccc2Cl)o1)c1nnc2ccccn12 57563817 ZUTSAUTUXXXQRE-MRXNPFEDSA-N 426.929 4.867 0 40 IJAB CC(C)[C@H](NC(=O)[C@H](C)Oc1ccc(Br)cc1)c1nc(-c2ccccc2)no1 57991131 WULWUIJFJWNMPU-KSSFIOAISA-N 444.329 4.780 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1cccnc1SCc1ccc(F)cc1)CC2 72283519 DSRKKAHENHCJTL-UHFFFAOYSA-N 438.524 4.729 0 40 IJAB Cc1cc(-c2cc(=O)n([C@@H](C)C(=O)Nc3ccccc3F)nc2-c2ccc(C)s2)on1 72337723 FVIIVALCNLUNFG-AWEZNQCLSA-N 438.484 4.582 0 40 IJAB COc1cccc(-c2ccc(CN3CCC[C@H]([C@H](NC(C)=O)c4nccs4)C3)cc2)c1 72337763 NKZVWMQBXHPTBK-UPVQGACJSA-N 435.593 4.908 0 40 IJAB COc1cc2c(cc1CN1CCC[C@H]1c1ccc(Nc3cccc(C)n3)cn1)OCCO2 72353194 HDVLHJGCMPRERQ-NRFANRHFSA-N 432.524 4.646 0 40 IJAB O=C(NCc1ncoc1-c1ccccc1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 79056239 BFERXWMIMUGBQY-UHFFFAOYSA-N 445.479 4.720 0 40 IJAB CN(C)C1CCN(c2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3C(F)(F)F)cc2)CC1 95460125 FIMIZVWNANXAPX-NHCUHLMSSA-N 431.502 4.978 0 40 IJAB CC(C)(CO)CNC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1 96154674 CTKABQFFLKNWTE-UHFFFAOYSA-N 425.485 4.506 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(Cl)cc3)n2)cc1F 98211417 MQEUZJWHQMJBBA-UHFFFAOYSA-N 426.835 4.645 0 40 IJAB COc1cc(-c2nc(CC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cs2)cc(OC)c1OC 101303113 FODDSIUXGYECCQ-OSPHWJPCSA-N 444.597 4.806 0 40 IJAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)c2cc(Br)ccc2Cl)C1 103109180 LWFYSWSZUZTMNJ-YJYMSZOUSA-N 428.754 4.687 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O 106749322 LBUMSQVXVCLKMJ-ZDLGFXPLSA-N 449.887 4.658 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 220250023 GBFWYZPNOPTVDI-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 222473622 QZYUFKXZPNMSQU-RDPSFJRHSA-N 440.584 4.576 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 222618706 SZQPCKWSZWLWMX-XXBNENTESA-N 444.616 4.824 0 40 IJAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 223111876 ZKSVVAOYRBSOEE-UHFFFAOYSA-N 426.325 4.583 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 223136439 INFQYBXGNPPPDG-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)cc1 223484600 KGRHUGKKFCPVQX-FQEVSTJZSA-N 430.614 4.598 0 40 IJAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C(C)C 223600224 UMCFLEFWYIMMRU-UHFFFAOYSA-N 443.569 4.645 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccc(C)cc3)cc2)cc1 223997731 LHYJOXHTCSVWIX-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC3CCCCCC3)c2)cc1 224044893 CXPJKBVMWLJWBS-UHFFFAOYSA-N 430.570 4.586 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1C 224265523 GFNNBIIERUYKLH-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CN(Cc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 224486026 UGWKHSFTIUEHTM-UHFFFAOYSA-N 444.556 4.937 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 225082904 PYMQNBGDOLXLQV-OALUTQOASA-N 430.589 4.699 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225160137 UITOZQGSWMSFFD-AZUAARDMSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 225382429 DITBRODAPUYJLC-VQTJNVASSA-N 442.625 4.569 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 225423849 KFIZERFDJFMIOB-RTWAWAEBSA-N 426.626 4.852 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225456710 ZVRMVJOREATQMJ-IAGOWNOFSA-N 435.395 4.910 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)c1 225642194 CJIWJWLYQDKPIX-RPWUZVMVSA-N 447.608 4.774 0 40 IJAB CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)c(C(=O)OC)c2)cc1OCC 225750855 LVLLQXFRDXRLBU-CYBMUJFWSA-N 436.961 4.972 0 40 IJAB CC(C)[C@@H]1C[C@@]2(CCCN(C(=O)CCc3ccnn3C)C2)CO[C@H]1c1ccc(F)cc1 257212505 CDSLWGJBQCTHEO-ZKMPZPQNSA-N 427.564 4.534 0 40 IJAB O=C(CSc1nc(O)c2ccsc2n1)Nc1ccc(Br)c(Cl)c1 408596592 SGHKKENEBLNDLR-UHFFFAOYSA-N 430.736 4.544 0 40 IJAB C[C@@]1(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccccc3)s2)C[C@H]2C=C[C@H]1C2 408710504 XEOGLMYNEMEMBV-OWWADGOUSA-N 430.533 4.998 0 40 IJAB O=C(O)C[C@H](Cc1ccc(F)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 504374495 RPIFXOAZJWNAFZ-KRWDZBQOSA-N 437.442 4.889 0 40 IJAB CCN(C(=O)c1ccc(C(=O)N(CC)[C@@H](C)c2cccnc2)s1)[C@@H](C)c1cccnc1 523711154 ORNMVPHJUQLWJJ-ROUUACIJSA-N 436.581 4.985 0 40 IJAB CC(C)CC(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1 643559670 YLUTWMDONKGVQV-UHFFFAOYSA-N 445.563 4.518 0 40 IJAB O=C(Cn1ccc(C(F)(F)F)n1)Nc1cccc(C2CCN(Cc3ccccc3)CC2)c1 1585661108 YVJISWDTOPLOIV-UHFFFAOYSA-N 442.485 4.920 0 40 IJAB CC(=O)N(CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 779469 NEEMVQPGLUOCMI-QHCPKHFHSA-N 445.515 4.909 0 40 IJAB biogenic CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)NCc3ccccc3)cc2c1 1327672 NOWPUWXOMRQICM-UHFFFAOYSA-N 441.531 4.839 0 40 IJAB CCCc1nc(SCC(=O)Nc2ccc(NC(C)=O)cc2)c2c(C)c(C)sc2n1 1372184 RSMPIRIHWRUKLO-UHFFFAOYSA-N 428.583 4.950 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(Cl)cc4)n12)CCCC3 1372243 PLWFCVFWNIZCHC-UHFFFAOYSA-N 443.985 4.910 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)N4c5ccccc5C[C@@H]4C)n12)CCCC3 1372302 ZLPLPERPIBVESP-ZDUSSCGKSA-N 449.605 4.596 0 40 IJAB CSCC[C@H](Nc1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3)C(=O)O 2292434 BNVPMYYWUQYNPM-INIZCTEOSA-N 427.595 4.779 0 40 IJAB COc1ccc(C(C)=O)cc1COC(=O)/C=C/c1c(C)nn(Cc2ccccc2)c1Cl 2649366 VMKVCXUABCDUAC-ZRDIBKRKSA-N 438.911 4.861 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nnc(C2CC2)s1 2654495 ILLKFPBZKGGISM-QGZVFWFLSA-N 426.929 4.569 0 40 IJAB Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCN(c3ccccc3)CC2)cc1 2698696 GNOQGBRVLLMFPS-UHFFFAOYSA-N 443.572 4.703 0 40 IJAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)N1CCCC1 3222890 KJECLSMVFFCWMX-UHFFFAOYSA-N 447.585 4.829 0 40 IJAB Cc1c(Cl)cccc1-n1c(S[C@H]2CCOC2=O)nc2sc3c(c2c1=O)CCCC3 3256358 QRGRTWJYEMJIKF-INIZCTEOSA-N 446.981 4.695 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)n1-c1ccc(Cl)cc1 3303423 PVNFSCOQHSDJTB-UHFFFAOYSA-N 442.972 4.701 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)ccc1C 3486879 FPJWGWUXKHNIGW-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 4089677 ZBSUWCFNMYIARS-UHFFFAOYSA-N 432.505 4.804 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2CC)cc1 8400846 UDNOVRVVCMVRAM-MRXNPFEDSA-N 426.542 4.568 0 40 IJAB CCOC(=O)c1c(NC(=O)c2nc(SC(C)C)ncc2Cl)sc2c1CCCC2 8613782 ZRBSLVWZCCEOKE-UHFFFAOYSA-N 439.990 5.000 0 40 IJAB C[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)c1nc2ccccc2c(=O)[nH]1 8720145 BATTXCBDKLJLII-NSHDSACASA-N 427.327 4.929 0 40 IJAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCC(C)C)c(OC)c1 8845540 DQURRGSWDKMPHO-DEOSSOPVSA-N 435.524 4.781 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(NCc4ccccc4)s3)c2C)no1 9417897 RXSKVOAJLHHJML-UHFFFAOYSA-N 439.566 4.829 0 40 IJAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NC1CCCCC1 9508128 BNPOVHMZBOYFNN-UHFFFAOYSA-N 440.544 4.526 0 40 IJAB COc1ccc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 9782552 RESCSCGHRJVJNS-ILBGXUMGSA-N 430.504 4.827 0 40 IJAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 9903557 MXRVMFSHZOEKQZ-UHFFFAOYSA-N 426.563 4.917 0 40 IJAB CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 9942350 TZVOHSNURPUJDL-QGZVFWFLSA-N 429.908 4.720 0 40 IJAB CCOc1cc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc(OCC)c1OCC 9985859 KIVMORFQQGOVRK-UHFFFAOYSA-N 425.525 4.618 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C(C)=O)cc3)nc12 10187667 OTVFMCYRHHZFBD-UHFFFAOYSA-N 447.516 4.758 0 40 IJAB COc1ccc(C2=NN3[C@H](C2)c2cc(OC)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 12197024 BKUWZPLPHFMTCP-ATIYNZHBSA-N 446.503 4.963 0 40 IJAB COc1cc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC 12344942 YOIMKBSPZFRUFP-HSZRJFAPSA-N 435.524 4.768 0 40 IJAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1=O 12520384 AHLHPASIHQNYMF-LPHOPBHVSA-N 430.533 4.611 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3cccc(C(C)=O)c3)cc2)cc1 12534059 PSOVGZLTUGMNLK-UHFFFAOYSA-N 431.492 4.591 0 40 IJAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc4cccnc34)cc2)cc1C 12691746 SUHHNKWHMTWGFT-UHFFFAOYSA-N 445.544 4.582 0 40 IJAB COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CSc1nc(-c2ccccc2)c[nH]1 12823496 MSWOBSFMPLVCTO-UHFFFAOYSA-N 436.320 4.901 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1c(C)nn(CC(C)C)c1Cl 12948894 LFTUWFSQTVYDDR-UHFFFAOYSA-N 435.952 4.603 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)COc1ncnc2ccc(Br)cc12 13076103 IBOBXAGICPSMJV-UHFFFAOYSA-N 444.329 4.716 0 40 IJAB O=C(/C(=C/c1ccsc1)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)N1CCCC1 13117680 YXRLGPRXJPPVBR-SFQUDFHCSA-N 433.558 4.876 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccc(F)c(F)c1 13133991 BRHBLARHSZLBKM-ZDUSSCGKSA-N 426.444 4.680 0 40 IJAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N(Cc2ccccc2)Cc2ccco2)cc1 13511921 YETQMEADLUFZNN-QHCPKHFHSA-N 431.540 4.822 0 40 IJAB CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1[C@@H](C)Oc1ccccc1 13567167 JUQIQSHXEBXEOA-NXTQRVMMSA-N 440.613 4.615 0 40 IJAB O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1 13826831 ZSUPXNKHJARQNU-UHFFFAOYSA-N 429.545 4.619 0 40 IJAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(c2ccccc2)c2ccccc2)cc1 14244988 PDKGZQIPMNPAKL-UHFFFAOYSA-N 428.561 4.864 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)c(C)c1 14387786 VAFKZLCTXOMKRF-SFHVURJKSA-N 449.016 4.543 0 40 IJAB COc1cccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)c1 15991018 IPTOIANOGLSERS-UHFFFAOYSA-N 432.398 4.588 0 40 IJAB C[C@H](NC(=O)NC[C@H]1CCC[C@@H](CNC(=O)N[C@@H](C)c2ccccc2)C1)c1ccccc1 16576911 MDQJUZJFDBZZOO-MYGLTJDJSA-N 436.600 4.914 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)c1 17098401 XFVIIWFWCQJFET-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB O=C(Cn1cnc2c(sc3ccccc32)c1=O)Nc1ccc(Cl)cc1C(F)(F)F 17201092 YGHDQXDRTRMRSC-UHFFFAOYSA-N 437.830 4.922 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cccc(Br)c1 17783061 FSXIBTQERIXXJV-JQBYJRRVSA-N 430.301 4.846 0 40 IJAB Cc1c(C(=O)N2CCC[C@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)cnn1C 19688302 VDLBUKJFYBFVLP-IBGZPJMESA-N 442.485 4.753 0 40 IJAB Cc1nc2ccccn2c1CN1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1 19713404 FZRJCUXABZQREB-ZEQKJWHPSA-N 434.559 4.718 0 40 IJAB CCCN1C(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)N=C1c1ccccc1 19939154 ZUFQPUIJEJERAL-QHCPKHFHSA-N 445.485 4.672 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC 20110953 ZXTKKFDTUFHFGV-INIZCTEOSA-N 442.581 4.886 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(-c3ccc(CO)o3)c2)cc(OCC)c1OCC 20143412 XSUPTRWPGQRMFD-UHFFFAOYSA-N 425.481 4.887 0 40 IJAB CCCCn1nnc(N(C(=O)c2ccc(C)cc2Cl)C(=O)c2ccc(C)cc2Cl)n1 20595013 DPJCARZUNARXSR-UHFFFAOYSA-N 446.338 4.884 0 40 IJAB CCc1ccccc1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 20605508 YOCSRPTVUXDQQB-UHFFFAOYSA-N 447.482 4.689 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898464 TVRCXZHWNNKPHZ-UHFFFAOYSA-N 434.561 4.534 0 40 IJAB Cc1ccc(-n2c(C)nc3ccc(NC(=O)[C@@H](C)Oc4cccc(F)c4)cc3c2=O)cc1 22497678 NNYJYHGSDQSIPY-MRXNPFEDSA-N 431.467 4.548 0 40 IJAB COc1ccc(NC(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1OC 22503268 JOZQUULNNXEZIV-UHFFFAOYSA-N 431.492 4.941 0 40 IJAB O=S(=O)(N[C@@H](c1ccccc1)c1ccccn1)c1ccc(Cl)cc1C(F)(F)F 23743959 OKPIGMBJCASEPO-SFHVURJKSA-N 426.847 4.822 0 40 IJAB Cc1ccc(CC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1 24992616 VURADENHLBKOQA-UHFFFAOYSA-N 430.426 4.817 0 40 IJAB COc1ccc(Br)cc1CN[C@@H]1CCCc2c1cnn2Cc1ccccc1 27222456 DZNRKFJRIXTYPM-HXUWFJFHSA-N 426.358 4.870 0 40 IJAB CCCN(CC(=O)N1CC[C@H](C)Sc2ccccc21)Cc1nnc(-c2cccs2)o1 32665042 PUSDUOGFTWSTDT-INIZCTEOSA-N 442.610 4.928 0 40 IJAB COc1ccc(-c2nc(CSc3nnc(COc4ccc(Cl)cc4)o3)no2)cc1 32754523 YWVSSIIENYLVPT-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N[C@@H](C(=O)Nc1ccccc1)c1ccccc1 32931831 KIOJQKQQOYRSJL-OAQYLSRUSA-N 429.303 4.868 0 40 IJAB CC1CCN(c2nccnc2Oc2ccc(C(=O)NCCCc3ccccc3)cc2)CC1 33296692 NMZPUIVLZGPJAY-UHFFFAOYSA-N 430.552 4.868 0 40 IJAB COc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)cc1 44087034 UZENEQVNDOHRGB-UHFFFAOYSA-N 440.525 4.874 0 40 IJAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1)c1ccc(F)cc1 57486257 VURQUVNVJXIAOM-UHFFFAOYSA-N 445.519 4.916 0 40 IJAB COc1cc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)ccc1OCc1ccc(C(C)(C)C)cc1 62715790 PDRVCZGLGQHKLT-ZXFWNXIDSA-N 439.552 4.810 0 40 IJAB COc1cccc(-n2nc(-c3nc(-c4ccc(SC)cc4)no3)c3ccccc3c2=O)c1 64949744 GLTOVWKLEZUIKY-UHFFFAOYSA-N 442.500 4.833 0 40 IJAB Nc1c(Cl)cc(NC(=O)[C@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1Cl 65497739 ZQWNTTAAOLRDDB-SFHVURJKSA-N 432.273 4.969 0 40 IJAB O=C(CSc1nccn2nc(-c3cccs3)cc12)Nc1cccc(Br)c1 67290164 IJPUUHSSUHIWNW-UHFFFAOYSA-N 445.367 4.951 0 40 IJAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 69055512 KYMGRLZBSPJQSH-ADLMAVQZSA-N 429.294 4.903 0 40 IJAB Cc1cc(C[C@@H]2COC[C@H]2N(Cc2ccncc2)Cc2ccc(Cl)c(Cl)c2)on1 72395074 SUNVYOVPRFGJIX-XMSQKQJNSA-N 432.351 4.945 0 40 IJAB O=C(Nc1ccccc1Cl)C1CCN(c2cc(-n3ccc4ccccc43)ncn2)CC1 96124036 KWUGATYDZALFGA-UHFFFAOYSA-N 431.927 4.929 0 40 IJAB FC(F)Oc1ccc(-c2nnc(C34C[C@H]5C[C@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1 102573232 KYPJAGKFLNZFSU-QQRKTFAASA-N 447.873 4.830 0 40 IJAB O=C(c1nc2ccccc2s1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1 217371823 VEYFQZQCPUREMG-UHFFFAOYSA-N 439.556 4.583 0 40 IJAB CCOc1ccc(CNC(=O)COc2ccc(Cl)cc2Br)cc1OCC 218854598 LGXGHUINUTYZRL-UHFFFAOYSA-N 442.737 4.595 0 40 IJAB CCOC(=O)c1cccc(NC(=O)COc2ccc3ccccc3c2Br)c1 218905829 CMRXFMJJUFHQCP-UHFFFAOYSA-N 428.282 4.797 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2cccc3cccc1c23 219460179 FOXDOKCIPRLAGM-KRWDZBQOSA-N 429.520 4.747 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 222503205 JICYXHQNFUKELV-XXBNENTESA-N 442.625 4.900 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1F 222726948 NEXQBJYHERDQTM-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB Cc1cccc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 223129871 ZNUZDJMRNWWVSY-HXUWFJFHSA-N 426.626 4.603 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 223489756 SUPOZVIBUUFUCZ-HXUWFJFHSA-N 446.613 4.613 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 224341554 BZNHALBJMHCTGF-HXUWFJFHSA-N 437.367 4.624 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224757313 OSQNIHGVHDMAEH-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 225422168 UYQFRCDQTMPBJH-NHCUHLMSSA-N 426.626 4.603 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225452434 YCJJNNXFQBKMAV-NRFANRHFSA-N 435.395 4.912 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 225688737 FXWYJRHKTNAKRG-SFHVURJKSA-N 448.966 4.664 0 40 IJAB Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1NS(=O)(=O)c1ccccc1 225862992 POHWVCQEIFJLEC-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB C[C@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCCC[C@@H]2C)n1)c1ccccc1 225958118 YAZDGPVEDPXQPP-OALUTQOASA-N 438.645 4.893 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CCO[C@H](c4cccc(Cc5c(F)cccc5F)n4)C3)cc12 257221647 DPZSNPQKCOWLPG-VWLOTQADSA-N 447.485 4.954 0 40 IJAB CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(C[C@@H](O)CC)n1 257228465 FTYYMZZOUNFXAU-SFHVURJKSA-N 438.524 4.874 0 40 IJAB COc1cccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)Cn4nc(C)c(C)c4C)C3)c2)c1 257242376 ICEKAXRYAQNPPV-JOCHJYFZSA-N 432.568 4.594 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCN(C(=O)c3nccc4ccccc34)C2)n1 257296675 RDWACACYVKVDIN-SFHVURJKSA-N 427.483 4.846 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@]2(CC1)CN(c1cccc(Cl)c1)C(=O)O2 257335962 YMPCHYAKOLCUFC-DEOSSOPVSA-N 437.927 4.772 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408526861 CRUNIESXKVWXLF-GOSISDBHSA-N 428.941 4.533 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1 408597181 YDTOUKLWTPCOEF-UHFFFAOYSA-N 448.548 4.770 0 40 IJAB O=C(O)COc1c(Cl)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1Cl 408634081 ORVOBBCNNZFTBP-AUWJEWJLSA-N 440.260 4.816 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1 408655966 DVDGFQWFTREOKX-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 408908192 VAGCHJXEMVWVRQ-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc(C)c4)cc3)C(=O)O2)cc1 409008747 DUYKZRJXHXMAQT-KQWNVCNZSA-N 427.456 4.957 0 40 IJAB COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 409249798 LNBHQOVSDKXTHY-UHFFFAOYSA-N 436.936 4.667 0 40 IJAB C[C@]1(CCc2ccc(O)cc2)Nc2ccccc2-c2nc(=O)c(-c3ccc(F)cc3)nn21 521398847 MXGRFOXGGMSGKH-VWLOTQADSA-N 428.467 4.548 0 40 IJAB CC1CCN(c2nc(O)cc(-c3cc4cc5c(cc4oc3=O)N(C)C(C)(C)C[C@H]5C)n2)CC1 618256533 JITXEHWWOPJTFO-MRXNPFEDSA-N 448.567 4.914 0 40 IJAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)Cn1ccc3ccccc31)C2 643575821 LYJWIQUHIYLZRF-RPWUZVMVSA-N 430.596 4.727 0 40 IJAB COc1cc(OC)cc(-c2nnc(N(C)Cc3c(C)noc3C)n2C[C@@H]2CCC[C@H]2C)c1 1504118720 FQYNKHFQVHYBLQ-QAPCUYQASA-N 439.560 4.640 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 892438 ADCZHWJXGSXXPY-UHFFFAOYSA-N 429.549 4.919 0 40 IJAB CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccc(Cl)cc1 900284 NJRCHNOGHFNGRB-UHFFFAOYSA-N 437.352 4.841 0 40 IJAB Cc1nc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 1357288 YZIYLZVNQHGIOY-AWEZNQCLSA-N 439.560 4.618 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3ccccc3OC)cc2c1 1359379 GDISNNHGSMKPSS-UHFFFAOYSA-N 440.543 4.984 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cccc(Oc2ccccc2)c1 1436984 CTZPNOIPOGQGIQ-QHCPKHFHSA-N 430.529 4.972 0 40 IJAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)[C@H](C)CCC3 2306510 IBEGUUOFCQVJMK-CQSZACIVSA-N 428.579 4.851 0 40 IJAB COCCOC(=O)c1c(C)oc2ccc(OC(=O)/C=C/c3ccc(Br)o3)cc12 3180782 OAWZBYOKPXSWTL-VMPITWQZSA-N 449.253 4.519 0 40 IJAB O=C(CCCSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Br)cc1 3352278 ACQOJCNALMGINV-UHFFFAOYSA-N 447.310 4.983 0 40 IJAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C2 6088303 QJPMWAHYGNAAAD-QLJPJBMISA-N 443.409 4.861 0 40 IJAB O=C(Nc1nc2ccccc2s1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 6147026 ILWJZXUYCAWGSH-UHFFFAOYSA-N 445.472 4.628 0 40 IJAB COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccco4)cc3s2)c1 8673923 WQYQLTRHDIBURB-UHFFFAOYSA-N 439.518 4.881 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810402 AICMGRPKWZOVDH-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1Cl)c1cccs1 8836402 VXPRSLPLFDNPCD-UHFFFAOYSA-N 430.942 4.758 0 40 IJAB CN(C)CCN(C(=O)c1ccc(Br)cc1)c1nc2ccc(Cl)cc2s1 9151865 NWNJYHRRPGNURC-UHFFFAOYSA-N 438.778 4.921 0 40 IJAB O=C(CSc1nnc(-c2ccco2)o1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9546842 ZTZAKMDVAMYQNC-ZDUSSCGKSA-N 442.547 4.923 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccccc3F)n2C2CC2)nc2cc(Cl)ccc12 9594303 PCHUYTCHDGKXFJ-UHFFFAOYSA-N 427.892 4.601 0 40 IJAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)Nc2ccc(C(N)=O)cc2)cc1 11328102 HOCUTNLLTNDIIM-UHFFFAOYSA-N 431.467 4.653 0 40 IJAB Cc1noc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)c3ccccn3)cc2)c1C 12182262 ZCFOMUXEPTZUOP-UHFFFAOYSA-N 427.508 4.864 0 40 IJAB Cc1cc2c(cc1C)OC1(C=C2)CCN(C[C@@H](O)c2ccc(NC(=O)C3CC3)cc2)CC1 12188009 QAIDEDHARZAMPU-XMMPIXPASA-N 432.564 4.626 0 40 IJAB COc1ccccc1NC(=O)N1CCn2cccc2[C@H]1c1ccc(Br)cc1 12344076 GOKIGZHVOIJDKY-HXUWFJFHSA-N 426.314 4.896 0 40 IJAB Cc1ccc(C)c(CN2C(=O)N(c3cc(F)ccc3F)S(=O)(=O)c3ccccc32)c1 12414795 NHFIQCIDZAESSY-UHFFFAOYSA-N 428.460 4.917 0 40 IJAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1 12653326 FUXODJXZMMRDKU-UHFFFAOYSA-N 444.531 4.934 0 40 IJAB COc1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc(Cl)c1OC 12857283 PASJWCJHZXCIMY-UHFFFAOYSA-N 443.927 4.596 0 40 IJAB C[C@@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(C(C)(C)C)cc1 12907820 XVBQSTSDVWOZDQ-OAHLLOKOSA-N 447.564 4.938 0 40 IJAB Cc1ccc(-c2csc(NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)n2)cc1 13017388 JOKZWPZCVFSKOU-FQEVSTJZSA-N 433.533 4.768 0 40 IJAB O=C(Nc1ccccc1Cl)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583502 NGOKJHNTNBKHAV-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-n2cccc2)c1 15881968 NYMRRSBOMWTJHN-UHFFFAOYSA-N 447.564 4.723 0 40 IJAB COc1ccc(C(=O)Cn2nc(-c3ccc(Br)cc3)oc2=S)cc1OC 16768536 RUSNTTGSPWIMAN-UHFFFAOYSA-N 435.299 4.535 0 40 IJAB CCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1 16844944 CVZLHZGZBYTGPX-UHFFFAOYSA-N 435.574 4.955 0 40 IJAB COCc1ccc(OC)c(CN2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)c1 19574855 ZCNKWPDMECLWEK-LXGCGDOSSA-N 438.494 4.683 0 40 IJAB Cc1nc([C@@H]2CCN(C3CCCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1F 19696166 CRJRWNQKXGZYRW-HXUWFJFHSA-N 436.575 4.568 0 40 IJAB Cc1nnc(N2CCC([C@@H]3CC=CCN(Cc4ccc(F)cc4)C3=O)CC2)c2ccccc12 19698472 UHLPDDYULRHAJL-DEOSSOPVSA-N 444.554 4.899 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)c1 20110549 HOWCSSGKPQKKSM-FQEVSTJZSA-N 428.598 4.668 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCC(=O)c3cc(C)n(CC)c3C)n2C)cc1 22434646 XVTUCLRMXFRKSI-UHFFFAOYSA-N 425.602 4.742 0 40 IJAB CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc3c(s2)CCCCCC3)cc1 23297313 TYYOEICOVVCWIJ-UHFFFAOYSA-N 427.566 4.516 0 40 IJAB Cc1sc(NC(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)nc1-c1ccc(F)cc1 24764349 QLPRFNGULLMSOU-SFHVURJKSA-N 425.485 4.627 0 40 IJAB Cn1cccc1[C@@H]1CCCN1CC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 24988463 BGYVLNYLFFIPLT-QFIPXVFZSA-N 434.609 4.731 0 40 IJAB Cc1cc(C)cc(OCCC(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)c1 29992797 FRNUCBFLXXYPLE-UHFFFAOYSA-N 441.531 4.538 0 40 IJAB CC[C@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 30754995 FUJWWZCIMCGIGA-SFHVURJKSA-N 426.866 4.865 0 40 IJAB COc1ccc(Oc2cc(NC(=O)c3nc(SC)ncc3Cl)ccc2OC)cc1 32753497 DUTVJYIMFDCZCJ-UHFFFAOYSA-N 431.901 4.914 0 40 IJAB Cc1c(C(=O)NCc2ccc(N3CCCCC3)nc2)oc2ccc(Br)cc12 36391152 ONXYSMLJRMXYEM-UHFFFAOYSA-N 428.330 4.819 0 40 IJAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 38831299 QNHRCPDIKOVMMA-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB COc1cc(CNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)ccc1OC(C)C 39752599 GGVXIGQAUJYDRK-UHFFFAOYSA-N 448.966 4.803 0 40 IJAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc4[nH]ccc4c3)c3ccccc3C(=O)N2C)cc1 40288221 PISFEASUNGHCOR-RPWUZVMVSA-N 425.488 4.726 0 40 IJAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)C1 57487785 NEZYZHURFMSQBE-ZIAGYGMSSA-N 448.013 4.697 0 40 IJAB FC(F)(F)c1ccnc(N2CCC3(CC2)C[C@H]3c2nc(-c3cccc(Cl)c3)no2)n1 69655365 JTEPYOOSISCRLV-AWEZNQCLSA-N 435.837 4.973 0 40 IJAB C[C@H]1CCCCN1Cc1ccc(CNC(=O)Cc2csc(Cc3ccccc3)n2)cc1 69919485 OXKKTGNHCKNHIX-FQEVSTJZSA-N 433.621 4.967 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)CC2CCCCC2)C1 72395977 YCQGKQRMEQSRLY-AREMUKBSSA-N 437.584 4.552 0 40 IJAB Fc1ccc(-c2cnc3c(c2)[C@@H](N2CCCC2)n2nc(-c4cccnc4)nc2S3)cc1 72396322 WIIOYPMBHRNIEK-QFIPXVFZSA-N 430.512 4.649 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3ccccc3c1)[C@@H]1C[C@@H]2[C@H]2ON=C(c3ccc(Cl)cc3)[C@H]12 100204675 XJTZTFVJBLOQKJ-JSFPSQRZSA-N 442.902 4.668 0 40 IJAB COc1ccc(OC)c([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(O)=C32)c1 102753347 UOKCEFADCNHZRQ-ASSNKEHSSA-N 436.443 4.855 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(C)c2C)cc(I)c1OCC 107904548 DRWHYBRXHDUUPY-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 205680864 RDGJYNOVXOFSCV-WOJGMQOQSA-N 431.897 4.518 0 40 IJAB CN1CCC(Oc2ccc(NC(=O)CCCN3C(=O)c4cccc5cccc3c45)cc2)CC1 219475669 ATQYWMHMPAOJLS-UHFFFAOYSA-N 443.547 4.692 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220251884 HJRYHXRQOZBTAQ-CYBMUJFWSA-N 429.369 4.910 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1SC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220687596 HURRZUKCZJGVKY-OAHLLOKOSA-N 447.409 4.899 0 40 IJAB O=C(NCc1ccc(Cl)cc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 220711503 XTSPCRUKSDALOR-INIZCTEOSA-N 428.895 4.693 0 40 IJAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 222991120 XHOFTWKCZPRSPO-VXKWHMMOSA-N 435.549 4.901 0 40 IJAB C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)CCCC2 222992610 MEDZFBCWVGKVJG-IBGZPJMESA-N 448.588 4.882 0 40 IJAB COC(=O)c1ccc(NC2CCCCCCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 223420570 LRGXYJYWVFGQBK-UHFFFAOYSA-N 446.569 4.807 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 223544569 FPVRHEUSMNEQJC-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB Cc1ccc(C(=O)NCCSC(C)(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1 224052372 DQIPDDXYHVNRKZ-UHFFFAOYSA-N 441.018 4.711 0 40 IJAB CCOc1ccccc1NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224330492 CAJDSLTWRDIUQU-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccccc3F)cc2C)cc1 224497634 MLFQKTFQKNXWRD-UHFFFAOYSA-N 440.540 4.540 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1 224577404 APAARFYDMITGPA-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224840350 FCOIPMRYEHBCMN-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1F 224891996 XTCXLTCIGCBUSI-XZOQPEGZSA-N 429.524 4.892 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 225131071 RLFYMGIPEBZEMM-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225452398 YCJJNNXFQBKMAV-OAQYLSRUSA-N 435.395 4.912 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225545442 CIZDDXMPIDYLTN-WIYYLYMNSA-N 430.976 4.749 0 40 IJAB C[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)N[C@H](C)c2ccccc2)n1 225958099 YAZDGPVEDPXQPP-RBUKOAKNSA-N 438.645 4.893 0 40 IJAB Cc1cccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc12 226035358 DQBRAWSEXFPBNH-UHFFFAOYSA-N 438.527 4.649 0 40 IJAB O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1Oc1cccc(F)c1 257200922 AFJBGYMIAOOTKO-UHFFFAOYSA-N 439.386 4.756 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)COC(C)C)CC1 257231417 GGPCEBJBGAKAGI-IYARVYRRSA-N 430.614 4.855 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](c3nn(C)cc3-c3cc(C)no3)CC2)cc1 257302414 SCWKSHDJASGUOO-UFYCRDLUSA-N 436.556 4.549 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)cc1 408542559 JONVRWWFFHLJEL-UHFFFAOYSA-N 447.358 4.794 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408687152 SXXVSQQLTQMEGB-WZBLMQSHSA-N 443.330 4.582 0 40 IJAB CCOC(=O)C1=C(C)N=C(SC)N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 408729806 DFRIUPKKCZPTBS-JOCHJYFZSA-N 440.565 4.865 0 40 IJAB O=C(CCn1cnc2sccc2c1=O)N[C@@H](c1ccccc1)c1cccc2ccccc12 517666984 IVCMUSDACOLHHP-DEOSSOPVSA-N 439.540 4.907 0 40 IJAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc(O)nc2cc(F)ccc12)OCCO3 523496777 PQEAYEXDNFBSGZ-OAHLLOKOSA-N 448.494 4.880 0 40 IJAB CCN1CCCCN(C(=O)c2cccnc2Cl)[C@@H](C(C)C)COc2ccccc2C1=O 643567424 XAXMFZAFXRFINO-HXUWFJFHSA-N 443.975 4.537 0 40 IJAB CN(C(=O)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1)c1ccccc1 1954056 PODYXIMHENQRMA-UHFFFAOYSA-N 437.927 4.527 0 40 IJAB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1CCc1ccc(F)cc1 2409664 SJSRDBPLJHHJER-UHFFFAOYSA-N 425.467 4.801 0 40 IJAB Cn1c(SCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)nnc1C(F)(F)F 3279075 POGDXWDZJSNGFX-MRXNPFEDSA-N 425.407 4.873 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2)cc1 3286434 YHJJRXVRBGQQPD-UHFFFAOYSA-N 426.545 4.924 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2c(Cl)cccc2Cl)ccc1C 3426697 VNVVIIOYZHHDEW-UHFFFAOYSA-N 430.353 4.689 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F 3457666 DZFUELBMUBGLLL-AWEZNQCLSA-N 442.516 4.588 0 40 IJAB COCCn1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1ccc(Cl)cc1 3515599 YQSSAFZQOPARGM-UHFFFAOYSA-N 441.940 4.952 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)N1CCCCCC1 3600240 CCFDXGBFXFVTIP-UHFFFAOYSA-N 445.654 4.947 0 40 IJAB CCc1ccc(O[C@](NC(=O)Nc2ccc(Cl)cc2)(C(=O)OC)C(F)(F)F)cc1 4208087 OHHQCEDPWRWHCD-GOSISDBHSA-N 430.810 4.535 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 5211264 ZXAXDPRTVBTUIS-UHFFFAOYSA-N 426.944 4.836 0 40 IJAB Cc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1 9151889 AUWVMNMEKFXSEG-UHFFFAOYSA-N 432.387 4.966 0 40 IJAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(-c4ccccc4F)n3C)sc2c1 9464458 MPXQRGWMTKHXRY-UHFFFAOYSA-N 427.530 4.579 0 40 IJAB COCCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccc(Cl)cc1 9548937 GJZRJDDPDXZLAR-UHFFFAOYSA-N 444.988 4.983 0 40 IJAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)cc1 9599600 ACVRFEUUMREXND-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB Cn1ccnc1[C@H](NC(=O)COc1ccccc1Cc1ccccc1)c1ccc(Cl)cc1 9731603 LRSQRSLDHPKJBQ-RUZDIDTESA-N 445.950 4.949 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccccc1Cl 9738688 WEHVBXXPOXPXNK-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)nn1 9787085 QTHYUEYSSMVJMF-UHFFFAOYSA-N 443.528 4.857 0 40 IJAB Cc1ccc(Nc2nc(C(=O)OCC(=O)c3ccc(Br)cc3)cs2)cc1 9805642 OCTUDGWSLWHXDH-UHFFFAOYSA-N 431.311 4.997 0 40 IJAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1cccc2ccccc12 9874956 JVYHAYYAMHNIJB-UHFFFAOYSA-N 443.576 4.747 0 40 IJAB Cc1nc(COc2ccc(C(=O)N(C)CC(=O)Nc3cccc4ccccc34)cc2)cs1 9912294 COXZTAJRJDAKIX-UHFFFAOYSA-N 445.544 4.894 0 40 IJAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Cl)cc2Cl)CC1 10010381 LNZJITGDKRUGHX-UHFFFAOYSA-N 426.731 4.568 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCC3)cc1Cl 10186699 UYYRWUCIZXTNJK-UHFFFAOYSA-N 445.997 4.534 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10359520 FFTPKPISHOQTHN-UHFFFAOYSA-N 444.553 4.766 0 40 IJAB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1ccccc1Cl 10475628 VEEYOZQROUMUSL-UHFFFAOYSA-N 438.734 4.807 0 40 IJAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1 12239528 GYBUWOUBRRBJJT-MCIONIFRSA-N 434.487 4.839 0 40 IJAB COc1ccc(-c2csc(N3CCN(C(=O)c4cc5ccccc5s4)CC3)n2)cc1 12371037 VIZWSHZEIOFEAK-UHFFFAOYSA-N 435.574 4.996 0 40 IJAB Cc1cccnc1NC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1 12554190 ZUOXBSHAXKXQEK-UHFFFAOYSA-N 436.924 4.717 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccc(C)c(C)c2)o1 12637184 GWNNETJGZSFQLW-OAQYLSRUSA-N 438.553 4.503 0 40 IJAB COc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc(Cl)cc4)n23)cc1 12878750 NZTQBOMSGUPNJT-UHFFFAOYSA-N 430.942 4.851 0 40 IJAB Cc1c(CC(=O)NC[C@@H]2CCCO2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 12887314 AUCZCGLSITYYQE-SFHVURJKSA-N 431.488 4.661 0 40 IJAB biogenic O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(OC(F)F)cc2)s1 12913742 KBZHEKVOLGALBQ-DHDCSXOGSA-N 439.846 4.946 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)c1ccco1 13025679 WVXWEQYRQQTINI-NRFANRHFSA-N 426.513 4.923 0 40 IJAB Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2[C@@H](C)c2ccccc2)n1 13150747 RJBORXIPONQQHC-AWEZNQCLSA-N 439.566 4.952 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCC1 13845244 CYDVAFHDFQJXQL-UHFFFAOYSA-N 446.878 4.704 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 14121153 PDYBQQDVYSYQHB-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](/C=C/c1ccccc1)C3 14607766 DPUFTBPQPXZGNX-IWAYRVGRSA-N 428.467 4.535 0 40 IJAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(Cl)cc1Cl 15007681 RFRWEEXKMNQQMS-UHFFFAOYSA-N 428.370 4.768 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NC1C2CC3CC(C2)CC1C3 16322258 IMWHGYBSZZVLLN-STDAWHRDSA-N 427.397 4.576 0 40 IJAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1cc(=O)oc2c(C)c(O)ccc12 16627693 RVTYDQOIEPGQLP-UHFFFAOYSA-N 449.334 4.965 0 40 IJAB CCc1ccc(-n2nc3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 17097856 VKSDADANOOTXAR-UHFFFAOYSA-N 432.352 4.931 0 40 IJAB Cc1cc2occ(CC(=O)N3CCO[C@H](c4nc(-c5ccccc5C)no4)C3)c2cc1C 19237504 AGBWQGNHSGXGQH-QFIPXVFZSA-N 431.492 4.551 0 40 IJAB CCc1cc(C(=O)N2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)no1 19522612 GUZWWEYMJBWXNK-LBPRGKRZSA-N 436.434 4.935 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCN2C(=O)Cc2ccc(OC)c(C)c2)n1 19525637 JJSXTWPYLDNJOW-JOCHJYFZSA-N 430.552 4.714 0 40 IJAB CCOC(=O)c1oc2ccccc2c1COC(=O)Cn1c(C(F)(F)F)nc2ccccc21 23076674 ZJRRHARRGATGEN-UHFFFAOYSA-N 446.381 4.721 0 40 IJAB COc1ccc(C[C@H](NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)c2ccc(OC)cc2)cc1 23951186 BVABHOGCYVCBSC-QFIPXVFZSA-N 432.520 4.573 0 40 IJAB COc1cccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Br)c1 28402991 ZUEIDXMHJVFUKT-UHFFFAOYSA-N 448.317 4.931 0 40 IJAB O=S(=O)(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cc(Cl)ccc1Cl 31722901 MOGXGCGWAGVNKO-UHFFFAOYSA-N 434.366 4.511 0 40 IJAB C[C@H]1CN(Cc2ccc(CNC(=O)CCCc3ncc(-c4ccccc4)o3)cc2)C[C@@H](C)O1 32665574 QNSHPODDWILZKK-OYRHEFFESA-N 447.579 4.590 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(OCC(=O)Nc4ccc(OC)cc4)c3)no2)cc1 33327413 GSXJNHRNFXEEMT-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB COc1ccc2[nH]cc(C(=O)[C@H](C)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 34688806 OJINZPAHBICLPA-HNNXBMFYSA-N 431.458 4.589 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1C)C(c1ccc(C)cc1)=N2 35372570 WGILVDRUUSIHEU-UHFFFAOYSA-N 448.636 4.997 0 40 IJAB O=C([C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCN(Cc2ccccc2)CC1 38850750 JUNUOHSAKBQWGL-HXUWFJFHSA-N 446.422 4.550 0 40 IJAB CCc1nn2c(nnc3c(=O)n(CCc4cccs4)ccc32)c1-c1ccc(Cl)cc1 40395954 GTANGIFEDHIEIK-UHFFFAOYSA-N 435.940 4.626 0 40 IJAB COc1cc(CNC(=O)c2ccc(CN3CCc4ccccc43)cc2)ccc1OC(C)C 44844681 XUAROVJPJXSHMS-UHFFFAOYSA-N 430.548 4.975 0 40 IJAB CCN(c1ccsc1C(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 49004233 OOOWLDPENJYPOK-UHFFFAOYSA-N 434.970 4.547 0 40 IJAB Cn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1sc2ncccc2c1N 64370048 LEJNUMFVNWYZBQ-UHFFFAOYSA-N 446.561 4.558 0 40 IJAB CC(C)n1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc2c(c1)OCCCO2 64986910 QTEGTXVXEACIKA-UHFFFAOYSA-N 442.516 4.557 0 40 IJAB CC[C@@H]1CN(C(=O)c2cccnc2Sc2ccccc2)CC[C@@H]1NC(=O)OC(C)(C)C 89948609 QOLZEBCLOGXWPJ-XLIONFOSSA-N 441.597 4.998 0 40 IJAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1 95369586 VXUYZIPBKLWPSO-LBPRGKRZSA-N 449.363 4.936 0 40 IJAB CCc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101094682 FVNYRNADUNTVPI-GAAJCNLQSA-N 441.959 4.973 0 40 IJAB O=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1nnc(-c2ccccn2)s1 103401210 PTGRNIXTWSNVJQ-IJKBLAIYSA-N 433.375 4.663 0 40 IJAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)c(Br)cc1O 106707618 YSWVDJLZDPLGRJ-IUXPMGMMSA-N 434.311 4.708 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 222495828 REMIOVRLPMHYBU-JOCHJYFZSA-N 430.589 4.699 0 40 IJAB CCSc1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222668948 MYTHICYBYRTPNB-UHFFFAOYSA-N 441.018 4.945 0 40 IJAB CN(c1ccccc1C(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 222767911 QWYSZJKYYBMHDF-UHFFFAOYSA-N 430.529 4.595 0 40 IJAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC 222925638 JKBIKGRKGMQIAI-LJQANCHMSA-N 429.513 4.584 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 223274880 GQYKJPCPSOBYPE-QGZVFWFLSA-N 434.552 4.532 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 224064977 LTGJSURMILVRNZ-SANMLTNESA-N 446.566 4.843 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C 224492023 DMWPMDBCEGXYBR-WOJBJXKFSA-N 441.398 4.977 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1cccc(CN2CCCCC2)c1 224672460 GXHWFGLRMDCFIU-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccccc1C(F)(F)F)S(C)(=O)=O 224781496 KODBZOLJBIQMCT-UHFFFAOYSA-N 436.540 4.583 0 40 IJAB CCOc1ccc(-c2cnc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1 224861166 BFYXTULQEHFAJF-UHFFFAOYSA-N 439.943 4.675 0 40 IJAB CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 225951501 RZQALQXDNWHGQE-OAQYLSRUSA-N 444.940 4.751 0 40 IJAB CO[C@@H]1C[C@@H](C)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4[C@@H](O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 253499918 RNNKNCIBOJGMFI-LEGHLABXSA-N 432.645 4.765 0 40 IJAB biogenic Cc1nc([C@H]2CCCN(CCc3ccccc3)C2)nc(C)c1CC(=O)NC1CCCCC1 257247626 IZVGZIAYWGBROX-QHCPKHFHSA-N 434.628 4.507 0 40 IJAB O=C(c1ccc(NCc2cccnc2)cc1)N1CCC[C@H]1c1ccnc(-c2ccccn2)n1 257274809 NMSRAKIAWHAAEM-DEOSSOPVSA-N 436.519 4.523 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CN(Cc3cn(C)nc3C)CCO2)n1 257303068 SFQUIEYDQMTDPY-QHCPKHFHSA-N 444.501 4.615 0 40 IJAB CC(C)(CC(=O)O)CC(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 257344596 ZXYMFGDYUQNUSU-HPXJRWHBSA-N 449.975 4.697 0 40 IJAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cccc(NC(C)=O)c1 408639490 XWHWKLIGEJVZFO-UHFFFAOYSA-N 445.548 4.807 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657536 NAJBJQZANIMNJB-SKGAXEKPSA-N 434.322 4.780 0 40 IJAB O=C1N/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1c1ccc(Cl)cc1 409169774 ZUIHHDJCTVMTDM-AWNIVKPZSA-N 428.069 4.559 0 40 IJAB O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)N1CCCCC1 409209208 GVIZUFRDJHABIT-UHFFFAOYSA-N 441.000 4.811 0 40 IJAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 409270463 PWBYPHBVNIAASB-UHFFFAOYSA-N 449.787 4.906 0 40 IJAB Cc1cc(NC(=O)N2CCCCC[C@H]2c2noc(C(C)C)n2)nn1-c1cccc(F)c1 502173375 KAJRLXQUUZGUJZ-SFHVURJKSA-N 426.496 4.975 0 40 IJAB CC(C)(C)c1ccc(C2CCN(C(=O)Nc3ccccc3CN3CCNC3=O)CC2)cc1 1660379216 VGMCWSYUQAFFSG-UHFFFAOYSA-N 434.584 4.921 0 40 IJAB C[C@H](NC(=O)N[C@@H]1c2ccccc2OC[C@@H]1F)c1cccc(NC(=O)c2ccccc2)c1 1676120837 NGKMONZTTYEVID-JFJYTDJESA-N 433.483 4.771 0 40 IJAB COc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 883250 VKVXJTZXKAIWOX-UHFFFAOYSA-N 449.532 4.538 0 40 IJAB Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 926117 OKOINMRCKWSKCS-UHFFFAOYSA-N 442.567 4.531 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)s2)c(OC)c1 1516629 FOFYVPIHPPPTGP-UHFFFAOYSA-N 445.500 4.706 0 40 IJAB Cc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc4c(cc3c2=O)OCCO4)cc1 2687696 RJUOTOPZBTWABP-UHFFFAOYSA-N 425.484 4.669 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2Cc1ccccc1OC 2690306 GPDWDJXAIHTOPB-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccc(OC)c2)n2ncnc2N3)c1 2707350 DUFYQJXIGFIUOO-DQEYMECFSA-N 438.487 4.855 0 40 IJAB Cc1ccc(C(=O)OCCCc2cn(C(=O)c3ccc(C)cc3)nc2C(F)(F)F)cc1 3105371 QVGDQENDDPMAGJ-UHFFFAOYSA-N 430.426 4.997 0 40 IJAB O=C(COC(=O)c1ccc(Br)o1)Nc1c(Cl)cc(Cl)cc1Cl 3227639 ZQTZNDJNJGEREE-UHFFFAOYSA-N 427.465 4.798 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C(C)C)CCCC4)c1 3246178 NOFSWYCCUCJGBA-UHFFFAOYSA-N 427.595 4.957 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccccc2I)cc1OC 3328101 DWGYXWZMYKLCMG-UHFFFAOYSA-N 425.266 4.731 0 40 IJAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccc(Br)c1 3398203 MRAFYAJGCQRKHE-UHFFFAOYSA-N 439.265 4.682 0 40 IJAB COc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)sc2c1 6281953 IUDKDYNZLKIPJQ-UHFFFAOYSA-N 449.561 4.848 0 40 IJAB CCCCOc1c(C(=O)NCc2ccccc2Cl)nnn1Cc1ccccc1Cl 8773574 CZJDEAUSOMKQOV-UHFFFAOYSA-N 433.339 4.742 0 40 IJAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cc(C)ccc3C)cs2)c1 8851100 BBHDZQDFIFFGMZ-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H]3CC3(Cl)Cl)CC2=O)cc1 8915719 HFWXECOUGZSEPV-CABCVRRESA-N 430.335 4.759 0 40 IJAB CCCCSc1nc(N2CCN(CC)CC2)c2c3c(sc2n1)CO[C@](C)(CC)C3 9184836 XCBPVZHKNDBWAD-JOCHJYFZSA-N 434.675 4.967 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1OC 9184856 ZUYBEJCWFPCVLY-QFIPXVFZSA-N 444.487 4.621 0 40 IJAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Cl)cc1 9409096 OQEJKVPYEWTCCO-QFIPXVFZSA-N 425.916 4.796 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(OC(C)C)c1)N(c1cc(C)on1)C3=O 9446584 PUMPMHNIBFHNHL-QFIPXVFZSA-N 430.460 4.935 0 40 IJAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)oc2c(F)cccc12 9496615 NGHNXDKVTIJISY-UHFFFAOYSA-N 430.501 4.697 0 40 IJAB COc1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC 9729813 ANACNLXWJRUMBM-UHFFFAOYSA-N 449.326 4.851 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9864814 IGFZPMWWTVHIAR-KRWDZBQOSA-N 444.564 4.675 0 40 IJAB CN(C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)[C@H]1CCCc2ccccc21 9871696 SGIZMSKLPWOYFK-NRFANRHFSA-N 447.535 4.800 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccccc3Cl)cc2)S(C)(=O)=O)c1 10336692 NHFNARFQZQXKMV-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(Br)ccc1Cl 10903461 ARKTWKVMZDVGHZ-UHFFFAOYSA-N 432.749 4.894 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1 10964362 QSULVPQARLGYOC-OAQYLSRUSA-N 426.513 4.905 0 40 IJAB Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)sc2c1 12140911 LWGKVPXZTDVCAF-UHFFFAOYSA-N 432.387 4.966 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c1C 12258575 CLMYCPKWCBLPFX-UHFFFAOYSA-N 428.872 4.501 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(C(=O)c1csnn1)c1ccccc1 12868079 UYBLYILPBIRFHZ-KRWDZBQOSA-N 428.583 4.601 0 40 IJAB COc1ccc(NC(=O)[C@H](C)SCc2cc(OC)c(Br)cc2OC)cc1 12909429 WWLHFKOXTYSRQK-LBPRGKRZSA-N 440.359 4.735 0 40 IJAB Cc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(Br)c1 12926691 MMCFGLSZLWLLFR-MDZDMXLPSA-N 427.342 4.648 0 40 IJAB O=C(Nc1cc(Cl)ccc1C(=O)NC[C@@H](c1ccco1)N1CCCC1)c1cccs1 12984097 LPDAYRVBMIBUJK-SFHVURJKSA-N 443.956 4.814 0 40 IJAB COc1ccc(OC)c(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13027038 JSYMAYVVXJORSA-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB CC(C)c1ccc(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 13561723 NIJWISYZYUVBNW-UHFFFAOYSA-N 445.489 4.849 0 40 IJAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)Nc4ccccc4)cc3)C2=O)cc1 13578809 ZIHLTRNHYCQCEQ-NRFANRHFSA-N 447.516 4.763 0 40 IJAB CC(C)CCOc1cccc(-c2nc3c4c5c(sc4nc(O)n3n2)COC(C)(C)C5)c1 13682710 HVNAYUOYGSLPQP-UHFFFAOYSA-N 438.553 4.988 0 40 IJAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CCc4ccccc4)s3)CC2=O)cc1Cl 13942540 XMNQHQTUFLHWML-INIZCTEOSA-N 440.956 4.592 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)c4cccc(N5CCCC5=O)c4)c(=O)c23)s1 14182928 LBYSGHAQSRIDNY-UHFFFAOYSA-N 449.557 4.505 0 40 IJAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(Br)cc3F)n2)cc1 15669624 SFCPPXBKPZSMKD-UHFFFAOYSA-N 434.265 4.608 0 40 IJAB O=C(/C=C/c1ccccc1Br)Nc1cc2c(cc1Br)OCCO2 16008906 LQOOAYQSLBOIIB-AATRIKPKSA-N 439.103 4.635 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)cs2)cc1 16645939 USBCPZOGVYNLLI-SFHVURJKSA-N 438.578 4.919 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)CSc2nc3ccccc3n2C2CCCCC2)cc1 16680283 URVCWBIKYRRYNC-UHFFFAOYSA-N 428.579 4.920 0 40 IJAB CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 18831434 WNXNHYDMYCSDMS-UHFFFAOYSA-N 441.018 4.629 0 40 IJAB C[C@@H](C(=O)N1CCC[C@H]1c1nc(O)c2c(n1)CN(CC1CCCCC1)CC2)c1ccccc1 19459246 CZQAOFSERGHJRE-DVECYGJZSA-N 448.611 4.588 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(C)c2)nc(C2CC2)n1 19571957 PCLNHIDPULTGOI-HXUWFJFHSA-N 431.565 4.961 0 40 IJAB Cc1[nH]c2ccc(F)cc2c1[C@H](O)CN1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 19581409 MQFGQROXBBIDHV-NHCUHLMSSA-N 444.934 4.653 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc3ncccc23)C1 19591586 ZYNAMEGZNRYNQW-GDLZYMKVSA-N 449.554 4.723 0 40 IJAB Cc1cccc(C)c1-n1nnnc1[C@H](NCCc1c(C)[nH]c2ccccc12)c1ccccc1 19804749 SMDVWBAYVKXVJY-RUZDIDTESA-N 436.563 4.991 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 19934274 PLNKRKFEFDCXNL-SFHVURJKSA-N 438.549 4.604 0 40 IJAB Cc1ccccc1N(CC(=O)N(C)Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 20490442 UJHHQBXHXNHDTK-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB C[C@H](Sc1ccccc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23039024 POOOJISTNNXEMI-ZDUSSCGKSA-N 429.895 4.583 0 40 IJAB O=C(CSc1nnc2n1CCCCC2)N1c2ccccc2SC[C@@H]1c1ccccc1 24977839 ZNTDWQFPALHDCM-LJQANCHMSA-N 436.606 4.977 0 40 IJAB O=C(N[C@H](C(=O)O)C12CC(C(F)(F)F)(C1)C2)OCC1c2ccccc2-c2ccccc21 26475209 SGSMDMJQEGMXNE-OSFYOIPJSA-N 431.410 4.711 0 40 IJAB Cc1sc2nc(CS[C@H](C)C(=O)N(C)Cc3ccc([C@H]4C[C@@H]4C)o3)[nH]c(=O)c2c1C 29884905 NWXZEAOFKIRIOY-PEYYIBSZSA-N 445.610 4.598 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 30752804 CSXHLOPOLUKPID-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB O=C(CSc1nc2ccccc2n1Cc1ccccc1F)Nc1ccc2c(c1)OCCO2 35289692 FQHYCCUPHHLOMZ-UHFFFAOYSA-N 449.507 4.726 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1 39978214 GVHBFCSROBGLKI-UHFFFAOYSA-N 447.560 4.800 0 40 IJAB O=C(CCSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccccc1F 40025049 LTZZHTYPWBQGCV-UHFFFAOYSA-N 433.512 4.648 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC=CC[C@@H]1c1nc3ccccc3s1)CC2 48302530 RQNSQXKYTQEQQF-OALUTQOASA-N 434.561 4.948 0 40 IJAB O=C(O)Cc1cc(=O)oc2cc(NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12 55168173 RCUKLQDGAASIAX-UHFFFAOYSA-N 441.439 4.781 0 40 IJAB C[C@H](C(=O)Nc1cccc(-c2cn3ccsc3n2)c1)n1nc(-c2cccs2)ccc1=O 56905930 QSCLJAUQBKFKAF-CQSZACIVSA-N 447.545 4.548 0 40 IJAB Cc1nc(-c2ccccc2Cl)sc1C(=O)N1CCC(c2nnc3ccccn23)CC1 65086570 CMFNOYBZWCRWRY-UHFFFAOYSA-N 437.956 4.834 0 40 IJAB Cc1cc(NC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)ccc1Br 71328494 OWJDIIHRIFKUCK-UHFFFAOYSA-N 436.103 4.614 0 40 IJAB Cc1ccc(F)c(C(=O)OCC(=O)N2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)c1N 71846722 SMIUJFSHECDDGG-MRXNPFEDSA-N 425.287 4.544 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)NCc2cccc(Br)c2)cc1Cl 72329329 TYPVPGDGHVDRMO-UHFFFAOYSA-N 434.721 4.821 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC[C@@H](c2ccc(Nc3nc(C)cc(C)n3)cn2)C1 72353439 NELPVUKZZAUWKI-LJQANCHMSA-N 431.540 4.569 0 40 IJAB CCOc1ccc(CN2CCC[C@@H](c3cc(Nc4ccccn4)cc(C)n3)C2)cc1CO 72375048 RTJSJFOHHYCXNE-OAQYLSRUSA-N 432.568 4.799 0 40 IJAB CN(C(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21 89335230 UYIBGGCMDOVCRF-BFYDXBDKSA-N 444.767 4.737 0 40 IJAB Cc1sc2nc(C(F)(F)F)nc(NCC3(N4CCOCC4)CCCCC3)c2c1C 95949016 DTSAZNKRVABYFW-UHFFFAOYSA-N 428.524 4.774 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)C1C[C@@H]3CCC[C@@H](C1)C3=O)oc1ccccc12 103097610 SDOZHDDVMUVXGY-JYJNAYRXSA-N 449.503 4.860 0 40 IJAB C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)[C@H](C)Cc2ccc(C(F)(F)F)cc2)C1 108171085 UUAPHMQOSYIGMQ-HLLBOEOZSA-N 428.495 4.646 0 40 IJAB CCOc1ccc(CNC(=O)COc2ccc(Br)cc2Cl)cc1OCC 218944498 FIYPGUDPAPVXII-UHFFFAOYSA-N 442.737 4.595 0 40 IJAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 223855855 ROQJJPPELDUHRA-UHFFFAOYSA-N 446.638 4.636 0 40 IJAB O=C(NCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223975813 UZFRFIJOEBTZQC-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223976614 UFHWIRHWWYRUHI-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 225189420 WBDCUWYFCZVDCS-HXUWFJFHSA-N 428.548 4.627 0 40 IJAB COc1cc(N2Cc3ccccc3C2=O)ccc1NC(=O)c1ccccc1Br 226288039 DNGMVVZXILQGMU-UHFFFAOYSA-N 437.293 4.870 0 40 IJAB COc1cc(/C=C/C(N)=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 226336587 MPWMOPNDDOBECZ-HWKANZROSA-N 431.113 4.842 0 40 IJAB Cc1nc2ccc(C(=O)N3CCO[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)cc2s1 257250663 JNLORTBPABPHRN-QHCPKHFHSA-N 447.535 4.943 0 40 IJAB CCc1nccn1C[C@H](C)C(=O)N1CCC(c2cc(Nc3cccc(C)n3)cc(C)n2)CC1 257265669 LZULKUUMDASYEE-SFHVURJKSA-N 446.599 4.638 0 40 IJAB CN(CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1)Cc1ccccc1F 257271641 MZDWLRHCJCSCIB-HSZRJFAPSA-N 439.506 4.729 0 40 IJAB COCc1cc(CN2CCC[C@H](c3cccc(Nc4cnccn4)n3)C2)ccc1OC(C)C 257297040 RFNLIEFAJHMDDH-NRFANRHFSA-N 447.583 4.928 0 40 IJAB CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(CN(C)C)ccc4OC)OCC[C@@]31C2 257308886 TYPMDLSHGLLHJT-MFLQQMQESA-N 428.617 4.556 0 40 IJAB CSc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1 408556275 HJFWNWYLPPNCMA-LJQANCHMSA-N 440.590 4.601 0 40 IJAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408645344 KDXWVIZCFPDGJG-UHFFFAOYSA-N 439.467 4.875 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(C)c1 408682379 XWTTZIKPKXQEKV-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@@](O)(C(F)(F)F)[C@H]2C1 409108106 VAOQHOYGFPSXTR-IAISJRAMSA-N 447.295 4.974 0 40 IJAB COC(=O)[C@H]1c2ccccc2OCCN1C(=O)c1cccc(Oc2ccc(Cl)cc2)c1 1616442379 VLRFIONUPDDSHR-JOCHJYFZSA-N 437.879 4.881 0 40 IJAB Cc1ccc(N)cc1NC(=O)[C@H](C)Sc1nnc(COc2ccc3ccccc3c2)n1C 930552 CCOVHQYXTAYZNQ-INIZCTEOSA-N 447.564 4.557 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc1 1326500 CZKJGMYFWGHPHD-WMLDXEAASA-N 447.417 4.737 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1OC 1408140 SKGUQEQHKXXJDD-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB CCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 2263674 KDYGFVYJNDZNNA-UWJYYQICSA-N 429.586 4.885 0 40 IJAB COc1cc(C(=O)Nc2nn(CC(C)C)c3nc4c(C)cccc4cc23)cc(OC)c1OC 2404295 AVURWOAJRJVNSV-UHFFFAOYSA-N 448.523 4.827 0 40 IJAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)CCCC2 3249525 DCTPHXLCABHAFL-UHFFFAOYSA-N 441.336 4.688 0 40 IJAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 3249603 QMHOUZPAZSYWBB-UHFFFAOYSA-N 426.545 4.956 0 40 IJAB CCCCCOC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc12 3261143 MRIHQKVGXMIWCP-UHFFFAOYSA-N 434.496 4.520 0 40 IJAB Cc1ccc(N2C(=O)N(CC(=O)c3cc(C)n(Cc4cccs4)c3C)C(=O)[C@@H]2C)cc1 3362640 YHCOWVLDNXFNIB-SFHVURJKSA-N 435.549 4.563 0 40 IJAB O=C1N[C@H](c2c[nH]nc2-c2ccccc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4113128 DCUFFPSRAOIHBE-QHCPKHFHSA-N 441.560 4.551 0 40 IJAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n(C2CCCC2)c1C 7140196 QSKLWAGEBHSNSC-GOSISDBHSA-N 428.602 4.571 0 40 IJAB Cc1ccc(-n2nnnc2-c2cnc(-c3ccncc3)nc2-c2cccc(Cl)c2)cc1 8445472 HBLCJMRJTNOILN-UHFFFAOYSA-N 425.883 4.810 0 40 IJAB Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc3c(c(C(F)(F)F)c12)CCC3 8748707 LTVAWUUPOWEEEK-UHFFFAOYSA-N 444.482 4.840 0 40 IJAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1 8832553 ZLEWRQVXSNESGM-UHFFFAOYSA-N 443.547 4.577 0 40 IJAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CCC(C)C 8959310 RDIYXSMDJVFUBS-UHFFFAOYSA-N 440.540 4.510 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)Cc4ccccc4)c3)s2)cc1 9062313 PPNYYLSFTAMUTL-UHFFFAOYSA-N 444.516 4.647 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1 9291858 FDYFVRRXFIMSNS-RBUKOAKNSA-N 449.898 4.932 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1ccc(C)cc1)C[S@@](=O)C2 9413346 PRBILWMQJGBHHX-JGCGQSQUSA-N 445.544 4.747 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)no1 9631823 QVXKCZADRWDCEC-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB Cc1ccsc1CN(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 9778427 VDCWYCKGPOEUQW-UHFFFAOYSA-N 449.605 4.509 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(C)n1C1CC1 9815763 XHQMIAKJDSJCOU-UHFFFAOYSA-N 433.537 4.710 0 40 IJAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC2 9952461 HCSUGAPXPGDMIE-HOTGVXAUSA-N 438.572 4.881 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2cc3ccccc3o2)cs1 10337233 PHLBNBXLMDGUBR-UHFFFAOYSA-N 444.509 4.888 0 40 IJAB C[C@H](C(=O)NCc1ccc(-c2nc(N(C)C)ncc2-c2ccncc2)cc1)c1ccccc1 12220886 LHUHEISABTWIKG-IBGZPJMESA-N 437.547 4.692 0 40 IJAB COc1ccc(-c2cc(CNC(=O)C3c4ccccc4Oc4ccccc43)no2)cc1OC 12639017 OTVUMOMCDXBTRU-UHFFFAOYSA-N 442.471 4.913 0 40 IJAB O=C(c1cccn1Cc1ccccc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 12750157 OUDUAQDGFPGARD-UHFFFAOYSA-N 427.470 4.513 0 40 IJAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1 13010292 AOMLQBHASJPXFL-UHFFFAOYSA-N 435.284 4.691 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1 13512162 ZRCJPDXAYNTGCD-UHFFFAOYSA-N 434.521 4.884 0 40 IJAB Cc1ccc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(C)nn3c2C)cc1 13635758 BAVGHYGWUCVJMJ-UHFFFAOYSA-N 436.313 4.731 0 40 IJAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 13658988 UXQUZXKOZPXCFG-VABKMULXSA-N 448.906 4.708 0 40 IJAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1[C@@H](C)CCC[C@H]1C 18023855 OGRATJDSYMDMDZ-CALCHBBNSA-N 425.504 4.537 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 18102346 WZGPSKSACMITHU-FSSWDIPSSA-N 434.517 4.588 0 40 IJAB CCc1cc(C(=O)N2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)on1 19522723 JRIDXATURUOVAF-LBPRGKRZSA-N 436.434 4.935 0 40 IJAB CC(C)C[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccccc1 19933593 GOHALXINUBWFNR-IBGZPJMESA-N 443.396 4.663 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1-c1ccc(CO)o1 20152236 JQGFEXBHHGQCLW-UHFFFAOYSA-N 432.501 4.728 0 40 IJAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(F)cc4)cc3)CC2)cc1 20529093 WXYZDXREKOQQAU-UHFFFAOYSA-N 431.511 4.603 0 40 IJAB Cc1nc(CSc2ccccc2C(=O)Nc2cccc(NC(=O)c3ccco3)c2)no1 24768977 OOLADNYZRCWJOL-UHFFFAOYSA-N 434.477 4.768 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2Cl)c1 24841641 BJGHXZOMKNJGSS-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)NCc1cnn(-c2ccccc2)c1 24968937 FSBLMJGPVHNEAV-UHFFFAOYSA-N 442.466 4.874 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)CCSc2nc3ccccc3s2)C1 27245383 GDOSZKHANHYAGT-MRXNPFEDSA-N 425.579 4.656 0 40 IJAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CNc1ccccc1SCC(F)(F)F 32907918 MOCACYLHBCITHX-UHFFFAOYSA-N 445.894 4.503 0 40 IJAB C=C[C@H](C)N1C(=O)S/C(=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C1=O 33792663 PITFSLSSSSOCTD-WBRURWICSA-N 436.533 4.932 0 40 IJAB CCc1cccc(-n2nnc(C(=O)NCc3ccc(F)cc3Cl)c2-c2cccnc2)c1 49003755 ZJCAEHOUXCAPPG-UHFFFAOYSA-N 435.890 4.614 0 40 IJAB Cc1cc(C)cc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2cccn3c(C)nnc23)c1 49405104 QKXWOUYGPJWFGF-UHFFFAOYSA-N 440.956 4.703 0 40 IJAB CC(C)NC(=S)Nc1ccc(-c2nc3ccc(NC(=S)NC(C)C)cc3[nH]2)cc1 57739888 VOFFAWSSODARKH-UHFFFAOYSA-N 426.615 4.620 0 40 IJAB C[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccc(O)cc2)CC1 57945627 HVCBFCIPABFZTF-GFCCVEGCSA-N 428.747 4.502 0 40 IJAB COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl 64471925 VGHNBPLSHUQVQQ-UHFFFAOYSA-N 431.920 4.969 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CC(C)(C)C)CC1 72345045 RSMWJLCBEZCWNV-UHFFFAOYSA-N 435.612 4.862 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)NCC(C)C)c2ccccc2O3)cc1 96053520 RQJAPPBEIGJIHE-JOCHJYFZSA-N 436.596 4.758 0 40 IJAB COc1cccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 113965692 PBCZUKFTIFFLHH-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O 205782218 UQCBDXKJZBIAPQ-YBFXNURJSA-N 445.924 4.907 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Cc1nc(-c2cnccn2)no1 211077582 KWCOIKBBXKUXQA-UHFFFAOYSA-N 440.385 4.780 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 220373933 UZCHWJBVAAMNJG-LAUBAEHRSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 222608314 ZNEYPFLTLKVBRN-JOCHJYFZSA-N 430.589 4.948 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 223256726 ZGNGOEYUISKECL-HXUWFJFHSA-N 430.976 4.749 0 40 IJAB Cc1ccc(C)c(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)c1 223466986 SFQBBAACJOAXHO-UHFFFAOYSA-N 430.614 4.830 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 223548246 QZRMOCYACKBFBE-OAQYLSRUSA-N 432.564 4.595 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC)c(Cl)c2)cc1 223770213 ASMTWBIQUHQWDK-UYRXBGFRSA-N 442.924 4.828 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 223774245 PLYOYKIDQDPHNQ-DNQXCXABSA-N 441.560 4.512 0 40 IJAB Cc1ccc(CNC(=S)Nc2ncc(Br)c(C)c2Br)cc1 223942720 CBVFEJCYIMCAPR-UHFFFAOYSA-N 429.181 4.710 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1 224226173 MOFVAAZXZMDREQ-VWLOTQADSA-N 436.596 4.857 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)c(C)c1 224241652 WFRDJSAWACSALY-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CC(=O)c1cccc(NC(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)c1 224334170 JERRWSHNGBKMMT-UHFFFAOYSA-N 442.924 4.620 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 224517829 BDPLRDQOBQYTJZ-QHCPKHFHSA-N 426.626 4.808 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 224635487 AXNWTIGYHDHMKM-SFHVURJKSA-N 445.003 4.958 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 224911657 BXCOJGXYCDATMP-QHCPKHFHSA-N 442.625 4.757 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225421752 OKKMKLPZIPZFJN-ROUUACIJSA-N 433.017 4.807 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 225573246 ONKKTZYLZFRHQD-SFHVURJKSA-N 445.003 4.958 0 40 IJAB COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(C(F)(F)F)cc4)OCC[C@@]31C2 257208378 BLYIUDLLAHRWOX-AABFTTDASA-N 425.491 4.741 0 40 IJAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccccc4C(=O)O)CC[C@@H]3O[C@H]21 257276412 NTPDRTYABPGZSL-SPAWWWTRSA-N 437.536 4.533 0 40 IJAB COc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3)o2)cc1Cl 408562522 QOTZTLJYPCUFGF-UHFFFAOYSA-N 449.290 4.543 0 40 IJAB CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1 408589151 DRTAJOGNOXNMLU-UHFFFAOYSA-N 449.576 4.684 0 40 IJAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OC(C)C)cc3)C(=O)O)o2)c1 408630689 AELGSRQMGQZESY-OCKHKDLRSA-N 442.493 4.759 0 40 IJAB CCN1C(=O)S[C@@H](Cc2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 409144390 JSBAHUKNJUHGGW-SFHVURJKSA-N 434.355 4.963 0 40 IJAB CCCCOC(=O)c1cc(NC(=O)CSc2ccccc2NC(C)=O)ccc1Cl 409173049 LDTNDFPVBPBUTD-UHFFFAOYSA-N 434.945 4.986 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cc(C)cc(C)c2)cc1 409312801 MPFQEUDOGMVYLX-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB Cc1cc(O[C@H](C)c2ccccc2)ccc1NS(=O)(=O)c1cccc(C(=O)N(C)C)c1 590265184 BCNYCEDZRVRLQO-GOSISDBHSA-N 438.549 4.638 0 40 IJAB CC(C)(C)OC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3nc(C(F)(F)F)cn3c2)c2ccccc21 1530505415 IDMCHIVLKCWGDC-IAGOWNOFSA-N 445.441 4.653 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 637423 YSCXMOPJQOVZSR-UHFFFAOYSA-N 446.326 4.894 0 40 IJAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(=O)c1ccco1 728010 NBTUIIOMVQKJBK-UHFFFAOYSA-N 432.428 4.996 0 40 IJAB biogenic Cc1cc(C)cc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 816999 MOOMFZXCXIUDCD-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc12 926937 IQISMZSLBLYJSD-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)c(C)c1 1224910 HELJGTBPSSPFOR-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CC(C)CC(=O)NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 1311731 GCGQKJNTZRLWHK-UHFFFAOYSA-N 433.331 4.511 0 40 IJAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@H](C)CC)c3nc4ccccc4nc32)cc1 2265119 YYRQIMZRSBVKEA-OAHLLOKOSA-N 446.507 4.536 0 40 IJAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3N2)cc1 2474730 UIKVPBDBBLSDHO-QFBILLFUSA-N 444.413 4.833 0 40 IJAB COc1ccc(CNC(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)cc1 3274315 JJRPBBYTMVVLRJ-UHFFFAOYSA-N 428.583 4.822 0 40 IJAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)C1 3358798 FKQHUXWFKBKYLT-GJZGRUSLSA-N 440.487 4.624 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1 4132965 VUQJVEVIOSKOOT-CAZKKTPXSA-N 448.291 4.729 0 40 IJAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2cccnc2)cc1 4142130 RMGDBFVOOVAVQD-OAQYLSRUSA-N 436.309 4.844 0 40 IJAB Cc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 8385061 IKFCCMDHLJSRIP-GOSISDBHSA-N 431.941 4.533 0 40 IJAB COc1ccc(-c2c3c(nc4sc5c(=O)n(-c6ccccc6)nnc5c24)CCC3)cc1 8450774 DHKXDNXHBGUOOC-UHFFFAOYSA-N 426.501 4.555 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1 8737871 LQIDFRGDSINPPB-PPJWLVRDSA-N 428.488 4.527 0 40 IJAB CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)n2)cc1 8877832 WLLDHXBPVIWSMT-DYJHLDHHSA-N 440.565 4.638 0 40 IJAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063728 AGIWWKPBTBPTLO-UHFFFAOYSA-N 445.966 4.812 0 40 IJAB COc1ccc(-c2noc(CNC(=O)CC(c3ccccc3)c3ccccc3)n2)cc1OC 9095336 QNKZAUDVCHPRLH-UHFFFAOYSA-N 443.503 4.592 0 40 IJAB Cc1ccc(F)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1 9581620 BVGQANBRXZDMCZ-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9712198 MQIHLQUPUHXRPN-UHFFFAOYSA-N 444.564 4.678 0 40 IJAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC2 10037054 HCSUGAPXPGDMIE-HZPDHXFCSA-N 438.572 4.881 0 40 IJAB CSc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 11913710 VTIMUBGNIHPXIR-VGOFRKELSA-N 435.545 4.856 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)Cc3ccccc3F)C1)N2 12181845 LNMUEEMBKRNFLK-NZSAHSFTSA-N 448.533 4.791 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)CCc3cccnc3)cc2n1 12230473 ONZCOUOZLZMELO-SFHVURJKSA-N 431.462 4.563 0 40 IJAB COc1cc(CSCc2csc(NC(=O)[C@@H](C)Oc3ccccc3)n2)cc(OC)c1 12287308 SLGYMPJWPYCSND-OAHLLOKOSA-N 444.578 5.000 0 40 IJAB CCCOc1ccc2ccccc2c1CN(C)C(=O)c1ccc(C)c(NS(C)(=O)=O)c1 12521345 XEQKCKJUMSZFKZ-UHFFFAOYSA-N 440.565 4.581 0 40 IJAB COc1cc2c(cc1OC)CN(CCC(=O)Nc1ccccc1Oc1ccccc1)CC2 12941242 QLAYNSUYIQGZKG-UHFFFAOYSA-N 432.520 4.883 0 40 IJAB C[C@H](NCc1cc(=O)n2cc(Br)ccc2n1)c1cc(F)c(Cl)cc1Cl 13102057 VZQFCGMRLNCSBY-VIFPVBQESA-N 445.119 4.754 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccccc2C(=O)Nc2ccccc2)c1C 13112300 YOPCDHXAUCYQNN-KRWDZBQOSA-N 434.492 4.711 0 40 IJAB Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@@H]3c2ccc(C(=O)O)cc2)n1 13726788 QDIKOTSZCQDTMB-LJQANCHMSA-N 439.475 4.768 0 40 IJAB O=C(c1ccccc1Nc1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14022212 QHACYPIZYUWVID-UHFFFAOYSA-N 430.483 4.690 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 14399197 AVTSCRIGBUOGKI-INIZCTEOSA-N 444.940 4.855 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1 15976873 QYMFVSFVXUTMEA-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccccc2F)cc1 16309745 NLYPINNAZVDMMP-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB COc1cccc(-c2ccc([C@H]3CN(C(=O)c4nccc5ccccc45)CCO3)nc2)c1 19692611 HUCVCPBTAXZBAI-XMMPIXPASA-N 425.488 4.519 0 40 IJAB COc1ccc2c(CN3CC[C@@H](c4cc(COc5ccccc5F)[nH]n4)C3)cn(C)c2c1 19704359 VGYLELAMLHGFAZ-QGZVFWFLSA-N 434.515 4.618 0 40 IJAB COc1cccc(CN2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c1OC 19764821 FIJUMPDYKKLEHK-QFIPXVFZSA-N 446.551 4.782 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 20492199 GPHFLHRGLAFNBA-NRFANRHFSA-N 442.968 4.803 0 40 IJAB CN(C)[C@@H](CNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccco1 22381545 QNSAXLFDWOWIKI-NRFANRHFSA-N 429.520 4.953 0 40 IJAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C1 25904826 JBBMDXJJWOIJAG-GCJKJVERSA-N 436.602 4.836 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C)c(Cl)c2)cc1 27570610 XADQFNMOAAIAOL-UHFFFAOYSA-N 434.989 4.555 0 40 IJAB CCOc1ccccc1C(=O)Nc1cc2c(cc1Sc1ccccc1)n(C)c(=O)n2C 28049111 FPQRUMGNSHNYLT-UHFFFAOYSA-N 433.533 4.679 0 40 IJAB O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(Br)c2cccnc12 28229373 OHYZFMGIHNOCIN-UHFFFAOYSA-N 439.235 4.729 0 40 IJAB Cc1cccc(COc2ccccc2C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1 28697069 HOIABNARTOVHMZ-UHFFFAOYSA-N 440.425 4.566 0 40 IJAB C[C@@H](NC(=O)Nc1ccccc1)C(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 32721807 RLEXZKWYEBJHNW-LYBIEXDWSA-N 425.532 4.610 0 40 IJAB CC1CCN([C@@H](CNC(=O)c2ccc(F)cc2Br)c2cccs2)CC1 32748014 QTPHSJLJRBHPML-KRWDZBQOSA-N 425.367 4.853 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1 32781523 BNHJBXYULKQEAQ-FQEVSTJZSA-N 442.631 4.898 0 40 IJAB COc1ccccc1CCn1ccc2c(cnc3c(-c4ccc(Cl)cc4)c(C)nn32)c1=O 40397610 DWZJBCJAYIJUFM-UHFFFAOYSA-N 444.922 4.924 0 40 IJAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3ccc(F)cc3)nc12)Nc1ccccc1Cl 40484894 RRUMBEZWJUWWPS-UHFFFAOYSA-N 446.869 4.747 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@@H](C)c2ccccc2Cl)cc1 57312338 LMIIORUVYPIMPI-INIZCTEOSA-N 437.927 4.890 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](c2ccccc2)N(C)CC(=O)Nc2c(C)cccc2C)c1 57364655 UAAAHURWJIWQSX-SANMLTNESA-N 443.547 4.756 0 40 IJAB O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccccc1 59501334 PQNHPVJBEJNPQY-UHFFFAOYSA-N 445.525 4.828 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)NCc3nc(-c4ccc(Cl)cc4)cs3)o2)n1 72243338 DKYISYRTQWGJEZ-UHFFFAOYSA-N 426.929 4.848 0 40 IJAB O=C(Nc1c(C(=O)c2cccs2)oc2ccccc12)c1ccc(=O)n(-c2ccccc2)n1 95945747 LSSNAPOWCLFDNR-UHFFFAOYSA-N 441.468 4.524 0 40 IJAB Cc1noc([C@H](Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c2ccccc2)n1 97000557 JGOYUJFVGBJSEB-FUHWJXTLSA-N 439.566 4.759 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 100743729 VEIVDJNVXHMMRN-NRSPTQNISA-N 448.567 4.914 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 101028522 LVAJSZIPURXYJK-OMJMRFRJSA-N 430.932 4.870 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 102081783 IHDHCYNVIBOMEP-NRTHSYSNSA-N 435.351 4.522 0 40 IJAB C[C@H](NC(=O)[C@@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)[C@@H]1C[C@@H]2CC[C@@H]1C2 103057793 WSSPXDSLJIVZFS-KSFQGOMNSA-N 446.926 4.823 0 40 IJAB Cc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1Cl 113628411 JISOCWNFJJVBNH-KDURUIRLSA-N 440.952 4.835 0 40 IJAB CCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 118914779 JOLKBUSRBZYZEH-OPWPSBPTSA-N 430.585 4.552 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118917391 PZNPHSFXILSZTM-NVQIZWDESA-N 432.645 4.765 0 40 IJAB in-man COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1cccc(Br)c1 137056003 IOGVFADQSMEYLR-AATRIKPKSA-N 442.103 4.897 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCCCCC2)cc1)c1ccccc1F 222389031 UFXVRPAIBXVNAX-UHFFFAOYSA-N 432.561 4.635 0 40 IJAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 223111783 FUPGVWLYGMJZHI-UHFFFAOYSA-N 426.325 4.583 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1Cl 223876347 UVKCCOVLJYOPTO-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)c2)c1 224140194 DLBMUXKJJUAVQN-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224299695 MCRFMSSSDPFREH-FQEVSTJZSA-N 437.367 4.624 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2Cl)c1 224385308 APZZCRYPYQHVHD-HKWRFOASSA-N 440.952 4.676 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCSc1ccccc1 225524570 VTFGIFCSFLNGSX-RUZDIDTESA-N 446.616 4.863 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 225689135 YVUYINQADFBBMI-IBGZPJMESA-N 428.548 4.517 0 40 IJAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225978288 FTLQZSMKTYPVER-QGZVFWFLSA-N 441.620 4.959 0 40 IJAB COc1cc(C(=O)N2CCC(CCO)CC2)cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 257329700 XLCJXOUFFZABMB-VWLOTQADSA-N 443.971 4.520 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3cscn3)CC2)on1 257337253 YSAXBENYJHWLRB-WKILWMFISA-N 439.585 4.898 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 257343929 ZUZKQCUKZJESCC-OAQYLSRUSA-N 432.543 4.793 0 40 IJAB CCCC[C@H](CC)CNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 260796211 ZEORKIKXPGDQIT-PMACEKPBSA-N 446.613 4.966 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 408647128 BBQCZTRVORIQMK-WMIMKTLMSA-N 433.548 4.838 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 408649403 YBEMQWYUTJJKIZ-SFHVURJKSA-N 442.943 4.987 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2cn(CC)c3ccc(Cl)cc3c2=O)cc1 408713049 IGZSHXWIWZDDBY-UHFFFAOYSA-N 426.900 4.884 0 40 IJAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409000204 FASFXPWNYGNMMG-KRWDZBQOSA-N 439.737 4.992 0 40 IJAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)C1=O 409142249 XDJIFBZWWPZVIE-XESZTULISA-N 439.581 4.879 0 40 IJAB CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 409192296 WHBDWVKVHVHATN-XDHOZWIPSA-N 437.293 4.704 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1C 409329231 CLXYGTPSDARNJM-UHFFFAOYSA-N 438.597 4.655 0 40 IJAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)c1 409363216 ULUFIRNTWOJRFK-LICLKQGHSA-N 434.439 4.997 0 40 IJAB Cc1coc2cc3oc(=O)c(CC(=O)NCCc4cn(C)c5ccccc45)c(C)c3cc12 604403890 CFUHXDFRLQDURE-UHFFFAOYSA-N 428.488 4.549 0 40 IJAB biogenic CN(C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cccc(O)c1 1207618671 GAJLLIHPZOUUIR-UHFFFAOYSA-N 438.324 4.943 0 40 IJAB CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1F)C(=O)Cc1ccccc1 1419972 QQLRNKZSFWETRB-UHFFFAOYSA-N 448.494 4.543 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1=O 2637235 RSPNFGHIKQXGRZ-UHFFFAOYSA-N 449.963 4.756 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccc(OC)cc2)c1C 2758335 UEVQNEBVPNUNGV-UHFFFAOYSA-N 444.534 4.808 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2c(Cl)nc3sccn23)cc1 3241514 XMMJSVAJXGEYNN-UHFFFAOYSA-N 426.885 4.562 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nnc(Nc3c(C)cccc3C)s2)c1C 3308925 YWFVLORIYKYJGZ-UHFFFAOYSA-N 430.599 4.938 0 40 IJAB COc1ccc2c(CC(=O)Nc3nnc(SCc4ccc(F)cc4)s3)coc2c1 3387031 XVJXTBYCTBZZFZ-UHFFFAOYSA-N 429.498 4.906 0 40 IJAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(OCCC(C)C)cc2)N2C(=O)CCSC2=N1 3637565 APEUATQEXVUQDZ-QFIPXVFZSA-N 444.597 4.961 0 40 IJAB CC(=O)OC[C@](C)(O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 4104848 MBYFFXYPNVJEFW-PPIFVPGZSA-N 432.601 4.811 0 40 IJAB biogenic,in-vitro Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCc1ccc(Br)s1 9112189 CLLOIWLRMBPGDN-UHFFFAOYSA-N 442.741 4.770 0 40 IJAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2ccc(C(C)(C)C)cc2)N(CCO)C3=O)cc1Cl 9243395 MOOGPXCCGWYOHO-QFIPXVFZSA-N 439.943 4.579 0 40 IJAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)coc2c1C 9430914 LNYOGAPAUNMFMR-INIZCTEOSA-N 440.565 4.651 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(c3cc(C)ccc3C)S(=O)(=O)c3ccccc3)cc2c1 9431097 CIHBOWLQLVLECT-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB Cc1nc2ccccc2nc1CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9501487 FMUBUZDQFCGHDT-SFHVURJKSA-N 435.528 4.807 0 40 IJAB CCc1sc2nc(SCC(=O)c3ccc[nH]3)n(-c3cccc(OC)c3)c(=O)c2c1C 9506938 HMFXCXOFFISYIN-UHFFFAOYSA-N 439.562 4.630 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c2C)no1 9579292 NJLLIXMDRJAAGC-OEAKIKGJSA-N 433.508 4.539 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1Cl 9907119 VMDBZMBEEMMNMJ-GOSISDBHSA-N 430.295 4.521 0 40 IJAB C[C@@]12C[C@@H](NC(=O)N1c1ccc(Br)cc1)c1cc(Br)ccc1O2 9937204 AIJYBEKAHPPDPE-RHSMWYFYSA-N 438.119 4.981 0 40 IJAB O=C(CNC(=O)c1ccc(Cl)cc1)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10042492 AYHIVNLWEGSOGH-QFIPXVFZSA-N 442.298 4.891 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccc(F)cc1 10233072 BDRVXFLQPNFNAL-NRFANRHFSA-N 442.918 4.781 0 40 IJAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 10365073 KWTUPAVLYXQJAL-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB O=C(CCCS(=O)(=O)Cc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 10687092 LKYDAARTIVKHCT-UHFFFAOYSA-N 433.533 4.564 0 40 IJAB COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 12273720 LUAVTRBXZMSOJP-RLWLMLJZSA-N 446.503 4.963 0 40 IJAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCc2ccccc2C1 12414888 HMEIGDUIAZLTLO-UHFFFAOYSA-N 441.574 4.647 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3)o2)CC1 12563422 FEDRAGYOTLHXIS-UHFFFAOYSA-N 427.907 4.724 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(C(=O)Nc3ccccc3OC)C3CCCC3)cc2c1 12708372 KVRRHDAZJJXJEG-UHFFFAOYSA-N 435.524 4.912 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2 12740905 IJDUKKVFORUUMO-UHFFFAOYSA-N 428.529 4.781 0 40 IJAB CN1CCCN(C(=O)c2cc(Br)ccc2Cl)c2nc3ccccc3nc21 12798844 WVDWZWDFSSAVSM-UHFFFAOYSA-N 431.721 4.532 0 40 IJAB Cc1nc2c(cc(OC[C@@H](O)COCc3ccc4c(c3)OCO4)c3ccsc32)s1 12985849 QMGMRXDVUJBCIP-AWEZNQCLSA-N 429.519 4.505 0 40 IJAB CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1OC 13004841 CEOFRSISQSLIFD-OQHXTRMZSA-N 430.888 4.509 0 40 IJAB COc1cc(OC)cc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13027019 RESGOERFVPHFPZ-XMMPIXPASA-N 448.519 4.744 0 40 IJAB Cc1cnc(C(=O)OCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)cn1 13100473 PAZMTFBDXMRSPP-OAQYLSRUSA-N 441.281 4.512 0 40 IJAB O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@@H](C(F)(F)F)C1 13113267 NLQXWOAIDVRQDA-XLIONFOSSA-N 429.429 4.706 0 40 IJAB Cc1c(NC(=O)c2cccc(NC(=O)CCC3CCCC3)c2)c(=O)n(-c2ccccc2)n1C 13127911 DTJJCFVSKUHRCQ-UHFFFAOYSA-N 446.551 4.646 0 40 IJAB CCc1ccccc1N(CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 13670273 AXMMOWSBZMMMAX-UHFFFAOYSA-N 448.588 4.732 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)c1C 13870581 NUDUYPKMIMUDSZ-HNNXBMFYSA-N 430.961 4.956 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccco3)c2)cc1Cl 14226465 WGDPYZCAKREQAN-UHFFFAOYSA-N 439.320 4.626 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1 14830236 HKKDFCGCRNJDHG-UHFFFAOYSA-N 425.282 4.962 0 40 IJAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccco1 15135281 VZRUSLUQBLRLON-CYBMUJFWSA-N 438.427 4.590 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 16491358 VPFIXMOWMVIZSA-UHFFFAOYSA-N 441.380 4.956 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCCN2C(=O)COc2c(C)cccc2C)n1 19236056 OWGKRWFGMGPARV-HSZRJFAPSA-N 430.552 4.905 0 40 IJAB CSc1ccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3ncccc3C)CC2)cc1 19237681 LEWKAQFMPBJHKD-RUZDIDTESA-N 437.584 4.655 0 40 IJAB Cc1noc2nc(C3CCN(C(=O)[C@@H](C)Oc4ccc(F)cc4)CC3)cc(C(F)F)c12 19564463 BZVBIEOLXLOSJI-CYBMUJFWSA-N 433.430 4.781 0 40 IJAB Cc1ccc(Cc2ccc([C@@H]3CCCN3C(=O)CCNc3nc(C)cc(C)n3)nc2)cc1 19688524 USMCFANHURFHGY-DEOSSOPVSA-N 429.568 4.553 0 40 IJAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 19689750 FOGUCSZBRXGALO-OAQYLSRUSA-N 438.934 4.908 0 40 IJAB CNC(=O)c1ccc(-c2cc(C)nc([C@H]3CCCN3Cc3ccc4ncccc4c3)c2)cn1 19691057 NILYFKHOYWLYSV-AREMUKBSSA-N 437.547 4.697 0 40 IJAB CCOCc1ccc(C(=O)N2CC[C@H](c3nc(N(C)C)ncc3-c3ccc(F)cc3)C2)cc1 19695083 CUFAAASDGJVVPO-NRFANRHFSA-N 448.542 4.515 0 40 IJAB COc1ccc(CN2CCC[C@@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)cc1 19705260 QGGLWXFIJNIIAL-VWLOTQADSA-N 438.593 4.913 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCCN3Cc3c[nH]c4cc(OC)ccc34)nc21 19741212 DQMZXVPYPGIACT-QHCPKHFHSA-N 447.583 4.691 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CC2CCN(C(=O)CC3CCCCC3)CC2)cc1 19748342 OVNMWDWBGZCAPB-DEOSSOPVSA-N 426.601 4.958 0 40 IJAB CC(C)[C@H](c1nnnn1C(C)(C)C)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20139163 SZNWZNIYHHTBHA-HSZRJFAPSA-N 432.616 4.532 0 40 IJAB NC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)sc2c1CCCC2 20436536 GTWCSANYAXDIRQ-UHFFFAOYSA-N 436.320 4.940 0 40 IJAB Cc1ccc(C)c(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)c1 21099903 GKEDITWTMBSUPO-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 21290589 HSZSQSHRULLKSD-UHFFFAOYSA-N 432.904 4.770 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1F 21935871 NCNOEDRBSONFSS-RTBURBONSA-N 438.528 4.591 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)(C)C 22256557 CUZVZLOXDYUOJD-UHFFFAOYSA-N 449.960 4.696 0 40 IJAB COc1ccc(-c2nn3c(Nc4ccc(NC(C)=O)cc4)cc(C)nc3c2C)cc1OC 23118861 PRJQOJYAPGDBFW-UHFFFAOYSA-N 431.496 4.732 0 40 IJAB COc1ccc(-c2nnc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)o2)cc1 23989405 OYJIJVVEFHJXAM-UHFFFAOYSA-N 445.504 4.937 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1 26463794 UJICZGDUDXNDFW-HNNXBMFYSA-N 425.882 4.504 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2)N2C(=O)[C@@H](C)SC2=N1 26842262 FKGVBQCYDBLWNN-KUHUBIRLSA-N 426.925 4.732 0 40 IJAB CCN(CC)CCCNC(=O)C[C@H](c1ccccc1)c1cc(Br)ccc1O 27578432 RQABZXJQDSBIGQ-LJQANCHMSA-N 433.390 4.525 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Sc2nccn2C2CC2)cc1 29074951 OQIUPGPMEAPYFK-HNNXBMFYSA-N 436.537 4.598 0 40 IJAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 29765762 TXMHRRRYAWSGOP-OAQYLSRUSA-N 427.909 4.710 0 40 IJAB COc1cc(-c2cc(C(=O)Nc3ncc(C)s3)c3ccccc3n2)cc(OC)c1OC 29775618 UFWWDMVAKSUXTA-UHFFFAOYSA-N 435.505 4.945 0 40 IJAB Cc1sc2ncn(CCC(=O)N(C)[C@H](C)c3ccc(Cl)cc3Cl)c(=O)c2c1C 31337096 XDCQKZNXKGOPMT-GFCCVEGCSA-N 438.380 4.991 0 40 IJAB COc1cccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OCC(C)C 32070363 RMOMGAZYLDTZKB-OAHLLOKOSA-N 441.919 4.791 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)c1 32090606 NFZAPAWIKGUGMF-QGZVFWFLSA-N 440.887 4.701 0 40 IJAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 32091230 YUNFLKHRNNLKRL-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB Cc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 32641055 XBLIPABNJDUCIZ-QZTJIDSGSA-N 441.405 4.577 0 40 IJAB O=C(NCc1cc(-c2ccccc2)no1)c1cc(Br)c(Br)s1 32926395 MFIINORAABIFSV-UHFFFAOYSA-N 442.132 4.858 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCc1cc(=O)c2cc(F)ccc2[nH]1 33067723 WGYWTUZMKHZXSA-UHFFFAOYSA-N 444.919 4.803 0 40 IJAB CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4c3oc3ccccc34)C2)cc1 33169574 IGUFCXQCZYOCLG-KRWDZBQOSA-N 432.549 4.631 0 40 IJAB CC[C@H](CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccc1)n1cccn1 36616661 JEQMYSZOHMZQHN-LJQANCHMSA-N 428.540 4.574 0 40 IJAB COc1ccc2[nH]cc(CCn3ccc4c(cnc5c(-c6ccccc6)c(C)nn54)c3=O)c2c1 40396299 QUOWSKOCXDJJBR-UHFFFAOYSA-N 449.514 4.752 0 40 IJAB COCCn1cc(C(=O)Oc2ccc(-c3nc(-c4ccccc4)cs3)cc2)ccc1=O 58008453 FXUHLBWYWVJZKI-UHFFFAOYSA-N 432.501 4.504 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N2CCC[C@@H](C)C2)n1 65101746 QNWDRYOPBUXBGU-GFCCVEGCSA-N 442.869 4.711 0 40 IJAB O=S(=O)(Cc1cc(Cl)c2c(c1)OCCO2)Cc1coc(-c2cccc(Cl)c2)n1 69421016 ICVSJNBLGICJSK-UHFFFAOYSA-N 440.304 4.535 0 40 IJAB C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70451152 QMQIQBOGXYYATH-KIJYXSPXSA-N 430.629 4.685 0 40 IJAB biogenic C[C@@H]1CCN(C(=O)CNc2cc(Cl)ccc2C(=O)N2CCCC2)c2ccccc2S1 71982977 AUHIPXOGKGGLQW-MRXNPFEDSA-N 444.000 4.905 0 40 IJAB CC(C)c1cc(C(=O)NC2CCN(CC3(c4ccc(Cl)cc4)CCC3)CC2)n(C)n1 72393399 XWSSONWWYOUEOX-UHFFFAOYSA-N 429.008 4.513 0 40 IJAB CC1(C)CCC[C@H]1N(Cc1ccccc1)C(=O)C1CCN(C(=O)COc2ccccc2)CC1 79022469 GLAODEFGTQNVBC-RUZDIDTESA-N 448.607 4.912 0 40 IJAB COc1ccc([C@H]2SC(C)=Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)c(OC)c1OC 95475027 OJAXOPYCUPNWGW-ORAYPTAESA-N 447.557 4.631 0 40 IJAB Clc1cccc(Cc2nnc(C34C[C@H]5C[C@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)c1 102444656 ZWTDHRVEOBNZPD-VKFLQFAXSA-N 430.339 4.806 0 40 IJAB COc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 113965500 KCWUQCDHKOLIEH-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220259750 ZYKDXNJCRAIOEH-GFCCVEGCSA-N 447.409 4.899 0 40 IJAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 223016720 AIGCGHGSPLDQAH-OAQYLSRUSA-N 426.900 4.968 0 40 IJAB C[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223175964 NKHRMCAYJDVXBR-LJQANCHMSA-N 448.588 4.633 0 40 IJAB CC(C)c1ccc(OCC(=O)NCC2(c3ccccc3)CCOCC2)c(Br)c1 223269269 JRCXZRGRMRBEJT-UHFFFAOYSA-N 446.385 4.816 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(SCC(=O)NC2CCCCCCC2)cc1 223396116 ADGXXPQILKKNOE-UHFFFAOYSA-N 446.638 4.833 0 40 IJAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 223492984 UVGZVLPFVFEZNK-SANMLTNESA-N 428.576 4.805 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1 223867951 MOOYFIZKZMWUOB-LJQANCHMSA-N 442.600 4.843 0 40 IJAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 223894328 VEEKWIMFOKIRQU-KRWDZBQOSA-N 436.533 4.996 0 40 IJAB COCc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 223946951 OOVNHDXGNCRODF-UHFFFAOYSA-N 438.549 4.811 0 40 IJAB CCc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224171864 YTSADNSVTZTADP-UHFFFAOYSA-N 426.513 4.774 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1C 224369612 DWEGDEULWYRUJY-SANMLTNESA-N 446.566 4.843 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224669786 GOOVUZBVUZLIFR-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1 225191597 WMARTODKNLREMC-SFHVURJKSA-N 448.966 4.808 0 40 IJAB Cc1cccc(CN2CCC(C(=O)Nc3nnc(SCc4ccccc4)s3)CC2)c1 225739725 MHBAXCMOEOHXLT-UHFFFAOYSA-N 438.622 4.990 0 40 IJAB CN(c1ccc(CC(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225986591 POZNIUMIELDJLQ-UHFFFAOYSA-N 447.000 4.714 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226009806 AGCZCNOTPGZSSY-QZTJIDSGSA-N 430.666 4.568 0 40 IJAB C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC3CCCCCC3)n2)C1 226010329 WKEMZKUXWDOBCI-RTBURBONSA-N 444.693 4.958 0 40 IJAB COc1cccc(CN(C(=O)COc2cc(OC)ccc2C(=O)O)[C@H](C)c2ccccc2)c1 257236504 HCMMWGVNDACQMX-GOSISDBHSA-N 449.503 4.571 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)CCc3ccccc3)CC2)on1 257248936 JFWPRMZAMSEPJC-MEMLXQNLSA-N 447.583 4.529 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)C[C@H]3CCCO3)CC2)on1 257251469 JQXHEZXCVPUQJC-GUDVDZBRSA-N 440.588 4.697 0 40 IJAB CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(Oc5ncccn5)c4)OCC[C@@]31C2 257253542 JZIFZIXFCAMVQJ-WMLBDHLOSA-N 435.568 4.924 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@H]2CN(C(=O)c3cccc4ncccc34)CCO2)n1 257263400 LPTKEEHTDFIRNL-XMMPIXPASA-N 439.519 4.599 0 40 IJAB CC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(C)cc(C)c2OCC(=O)O)C1 257292107 QKAQXDHXWIGSOA-YZUZCNPQSA-N 445.943 4.908 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260926641 JDQGYSMXQJCODH-CYFREDJKSA-N 442.625 4.604 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc3ccccc3o2)cc1OC 408616864 CNQUTPCSZLSEGD-UHFFFAOYSA-N 444.487 4.675 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O 408684198 MYXORUATUFINPF-UHFFFAOYSA-N 425.271 4.847 0 40 IJAB CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O 409199860 FGCSMVLVWORTEJ-MOSHPQCFSA-N 432.586 4.812 0 40 IJAB CCCOC(=O)c1cc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)ccc1Cl 409215115 ZWDJMTIMGHFPJJ-UHFFFAOYSA-N 433.932 4.605 0 40 IJAB COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409229419 OSPSRXLWOCYUCR-UHFFFAOYSA-N 432.973 4.836 0 40 IJAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 409247795 NYUXELJGXWVRTQ-UHFFFAOYSA-N 439.364 4.791 0 40 IJAB CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4ccccc4)ccc3O2)cc1 585266872 ACASCRVZUHWTSV-NDEPHWFRSA-N 443.543 4.912 0 40 IJAB O=C(c1ccccc1)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccc(F)cc1)C2=O 1565551624 ILGWTUYNYYZZKV-UHFFFAOYSA-N 442.534 4.833 0 40 IJAB COc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccc(I)cc1 1615546141 LYIYZOZJQNWCGN-UHFFFAOYSA-N 445.322 4.532 0 40 IJAB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 797530 QIUCYZVFVABYOY-UHFFFAOYSA-N 437.956 4.965 0 40 IJAB COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1OC 919137 JAAYTPVLUWPKIQ-JCMHNJIXSA-N 430.504 4.730 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)c1 4089836 TVFUOKDKBSRNPH-UHFFFAOYSA-N 437.521 4.838 0 40 IJAB Nc1c(C(=O)N2CCC[C@H]2C(=O)O)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8783399 QNYPPKMDKWNDOG-IBGZPJMESA-N 443.528 4.902 0 40 IJAB biogenic,in-vitro COc1ccccc1NC(=O)/C=C/c1cc(Br)cc(Br)c1OC 8906036 SCUKJIKUFRPXLU-BQYQJAHWSA-N 441.119 4.881 0 40 IJAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl)CCCC2 9126328 GEXXYAOXEFECKA-UHFFFAOYSA-N 441.336 4.688 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2oc3ccc(Br)cc3c2C)c1 9127951 REQDWXWWNPCXEU-CYBMUJFWSA-N 444.281 4.890 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c[nH]c4ccccc34)C2=O)cc1Cl 9233562 MUXGDBSIMWSINE-QGMBQPNBSA-N 425.897 4.805 0 40 IJAB Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)NC3=NCCS3)cc12 9336849 PRSQBWDZGWHFQQ-UHFFFAOYSA-N 425.366 4.594 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)c1 9365352 PKLSLAGMNQMUOK-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nnc2-c2ccncc2)cc1 9373299 SPYJECKABOEXRH-UHFFFAOYSA-N 435.597 4.775 0 40 IJAB CCOc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc(C)cc2Br)C(C)C)cc1 9670246 ALINVJTUNISNEE-LJQANCHMSA-N 433.346 4.549 0 40 IJAB O=C(Cc1c(F)cccc1Cl)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9670260 MXPZPPPBQMTLTE-UHFFFAOYSA-N 426.831 4.641 0 40 IJAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 9804732 WOPQJDNNCKCMJN-HXUWFJFHSA-N 436.733 4.710 0 40 IJAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc(C(F)(F)F)c3)co2)n1 9829258 NZVSVCUKICFTMW-UHFFFAOYSA-N 436.411 4.577 0 40 IJAB O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 9906295 LIDSFWNKUZCNIS-UHFFFAOYSA-N 428.445 4.637 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 10110510 NAPPHMWDBJZHNJ-RUZDIDTESA-N 434.561 4.725 0 40 IJAB COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)cc1OC 11758385 WGDDERKROFNPRX-UHFFFAOYSA-N 430.460 4.884 0 40 IJAB CCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1 12536315 OHFIAOOCXBJUCI-UHFFFAOYSA-N 438.549 4.548 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 12637290 CXCLNRUWIDOYJO-HXUWFJFHSA-N 440.594 4.663 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2C(F)(F)F)c1C 12855955 IWOMYQXNDNOYEY-UHFFFAOYSA-N 430.430 4.592 0 40 IJAB Fc1ccc(-c2nnc(SCc3noc(-c4ccsc4)n3)n2C[C@@H]2CCCO2)cc1 12913025 YVGKCGRUPDDUNL-INIZCTEOSA-N 443.529 4.667 0 40 IJAB CC(C)CCNC(=O)C(=Cc1ccccc1OCc1ccccc1)C(=O)NCCC(C)C 13011920 TYUXUHGVSSCMLD-UHFFFAOYSA-N 436.596 4.974 0 40 IJAB CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)cc1OC 13060744 OLDHQZSEADBSOP-CMDGGOBGSA-N 430.932 4.626 0 40 IJAB C[C@@H]1CCCN(C(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)C1 13674315 YAIPIHXXTODXLH-OAQYLSRUSA-N 448.588 4.954 0 40 IJAB O=C(Cc1ccccc1Cl)Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1 13952107 GJNWJKSXEKDSLD-UHFFFAOYSA-N 440.894 4.688 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14400211 DXTXRMFSQLWTRX-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cn(Cc2ccccc2)c2ccccc12 15760515 QLPKAYUCGPBQQP-UHFFFAOYSA-N 436.515 4.588 0 40 IJAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)CC(C)C)c2)c1 15898610 FGEBJTRXFXMWSD-UHFFFAOYSA-N 425.348 4.543 0 40 IJAB COc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccccc1F 16195876 JOXYTRKSPGJVAO-UHFFFAOYSA-N 431.305 4.861 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373091 PTLLKPZWEOISDK-OFNKIYASSA-N 443.551 4.557 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1CN(Cc2cccc3cccnc23)CCO1 19702976 OILFKRATBLECJS-FQEVSTJZSA-N 446.576 4.556 0 40 IJAB COc1ccc(CN2CCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)cc1 19741700 GZCGVVPMHHLFIE-DEOSSOPVSA-N 442.563 4.610 0 40 IJAB O=S(=O)(c1ccccc1)c1cnc2ccc(F)cc2c1N1CCN(c2ccccc2)CC1 20382032 KLFKGILKLIOEII-UHFFFAOYSA-N 447.535 4.533 0 40 IJAB COC(=O)c1c(NC(=O)C2=Cc3cc(OC)ccc3OC=C2)sc2c1CC[C@@H](C)C2 21797889 OWGOYJXRIUGGBN-CYBMUJFWSA-N 425.506 4.596 0 40 IJAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NC1CCCCC1 22278652 ZYQZBSFNLWLGTQ-UHFFFAOYSA-N 441.380 4.638 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(Cc2ccsc2)CC1 22920005 DKFBWHDXRXVVFF-XMMPIXPASA-N 435.593 4.644 0 40 IJAB CCCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1OCCC 25320449 RVTIBSHGJGIPTF-UYAOXDASSA-N 442.556 4.587 0 40 IJAB CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](COCc1ccccc1)C(=O)O 25781821 VZPIFUWXIJVTCS-XMMPIXPASA-N 431.488 4.537 0 40 IJAB biogenic O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)c1cccnc1Sc1ccc2c(c1)OCCO2 27851716 QLLQIDQXIUUBEC-KGLIPLIRSA-N 438.471 4.855 0 40 IJAB Cc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c2cccnc12 31093117 XKZWWBGFDNIYHI-UHFFFAOYSA-N 429.451 4.952 0 40 IJAB CCNc1nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nc2ccccc12 31766308 KQTMGMIIHFJXOT-UHFFFAOYSA-N 441.866 4.860 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(F)c(Cl)c1 35290862 DMPMFUPXGFCKSL-GOSISDBHSA-N 446.935 4.633 0 40 IJAB Cc1cc(NC(=O)CSc2nc3ccccc3n2Cc2c(F)cccc2Cl)no1 35291062 ZFRQOPCSTGVLKD-UHFFFAOYSA-N 430.892 4.904 0 40 IJAB COc1cccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c1 35429625 RXPNGKRLIRPEPC-UHFFFAOYSA-N 436.493 4.541 0 40 IJAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CN2CCC[C@H]2c2nc3ccccc3s2)C1=O 36395090 KLSICHWMMQUAAB-NBGIEHNGSA-N 448.592 4.884 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1 39750938 HWSYIEUGTYFFJL-UHFFFAOYSA-N 426.004 4.518 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)cc1C 57487712 AJZCBLNWWBUXPL-UHFFFAOYSA-N 441.622 4.947 0 40 IJAB O=C(NCc1ccc(-c2ccc3c(c2)CCO3)cc1)NCc1cn2cc(Cl)ccc2n1 58159740 IMUHYJFDBMRRBQ-UHFFFAOYSA-N 432.911 4.589 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3cccc(C(C)C)c3)n(Cc3ccco3)c(=O)c2[nH]1 67236529 YZHOAVIMBKIYFN-UHFFFAOYSA-N 436.537 4.529 0 40 IJAB CCOC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2-c2nc3ccccc3s2)CC1 72270431 PQCMFPLXRMLQBL-UHFFFAOYSA-N 442.516 4.845 0 40 IJAB Cc1cc(N2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C2)nc(-c2ccccc2)n1 72352664 CVUDPCVRVBUOOW-FQEVSTJZSA-N 437.547 4.696 0 40 IJAB COc1ccc([C@H](OC)[C@H](C)NC(=O)c2ccccc2SCc2cscn2)cc1 95458879 XZJCXHHXDLNVCB-YCRPNKLZSA-N 428.579 4.950 0 40 IJAB COc1ccc2c(C)c(CCC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c(=O)oc2c1C 96221894 HRGNBIZBKUCPQN-QHCPKHFHSA-N 447.535 4.741 0 40 IJAB biogenic CCn1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)c(C)n1 100219438 KLPORTVFJXIUHP-IZAXUBKRSA-N 444.539 4.513 0 40 IJAB COc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1Br 106766980 OIHFSYKKVGUQEL-ATVHPVEESA-N 434.311 4.573 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 222501144 KAMBVGLTXZTXQO-CVDCTZTESA-N 442.625 4.651 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(Cl)cc1 222684775 IVMHZTLIDPUPGL-GFCCVEGCSA-N 445.799 4.902 0 40 IJAB CC[C@H](NC(=O)CSCc1ccc(Cl)cc1Cl)c1ccc(S(C)(=O)=O)cc1 222729265 ZPSNISHCYUEELA-SFHVURJKSA-N 446.421 4.898 0 40 IJAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCCC2)c1C 223649095 PTXIOHLUAISZHK-DHIUTWEWSA-N 440.613 4.541 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCSCc1ccccc1F 223724296 SXQSHYJXKBXXFH-JCMHNJIXSA-N 438.524 4.548 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 223819749 SXXLLUCGUXTZEQ-LJQANCHMSA-N 442.987 4.975 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccccc1C 223964268 USUUJSGTRYYIKU-OAQYLSRUSA-N 426.513 4.816 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1Cl 224074216 DJLWOBUHAIXZOY-LEWJYISDSA-N 442.972 4.574 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC2CCCC2)cc1 224187447 RCSUAWFPPBOBQA-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 225028217 YNZXWNOUEPHVND-FQEVSTJZSA-N 438.612 4.869 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225167973 DJJZPCTZUPRNDF-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1 225191559 WMARTODKNLREMC-GOSISDBHSA-N 448.966 4.808 0 40 IJAB CC(C)[C@H](C)NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 225203943 JMUZVJGOOSZGGO-AWEZNQCLSA-N 443.396 4.734 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225274308 LZOJIMOVXSOKLD-QHCPKHFHSA-N 442.575 4.836 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225282806 WCXRPHNNVYZPTL-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 225391289 AIWFBHDPPZNJSS-QHCPKHFHSA-N 442.625 4.819 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225481747 DZYUXCBZOIHYKY-GCJKJVERSA-N 430.976 4.749 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)CC(C)(C)c3ccccc3)ccc21 225733098 VEQUIONDFHRAMQ-INIZCTEOSA-N 432.611 4.508 0 40 IJAB CCCc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)n(C)n1 257228361 FTNDGIMGILLSKQ-HXUWFJFHSA-N 426.948 4.972 0 40 IJAB O=C(N1CCOC[C@H](Cc2ccc3cnccc3c2)C1)C1(c2cccc(F)c2)CCCC1 257277453 NYARBYSTFLKWEG-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@H](Cc2ccc3[nH]ncc3c2)C1 257312710 UPFROPDEPXBEJX-HXUWFJFHSA-N 426.520 4.638 0 40 IJAB CCc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1 408550736 HCWGATNJVHSFRI-UHFFFAOYSA-N 444.940 4.964 0 40 IJAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)c(Cl)c1 409349580 VPQPSSRLOZVBBK-UHFFFAOYSA-N 439.343 4.966 0 40 IJAB O=C(NCc1ccnc(N2CCCCCC2)c1)c1cc2cc(Br)ccc2[nH]1 501058838 LBWYCEUCUGCGOY-UHFFFAOYSA-N 427.346 4.636 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)Nc1cccc(N2CCN(CC3CC3)CC2)c1 512545808 XFXJKZZFXQFGQJ-SFHVURJKSA-N 426.992 4.620 0 40 IJAB Cc1cc(COc2ccc(C(=O)N3CCc4sccc4C3)cc2Br)no1 519137225 GRWLHINIPHODTO-UHFFFAOYSA-N 433.327 4.585 0 40 IJAB O=C(Nc1cccc(CNc2ccc(-n3cncn3)cn2)c1)c1ccc(Cl)cc1Cl 682855316 JKIKIZOGWSKAAM-UHFFFAOYSA-N 439.306 4.834 0 40 IJAB CCc1cc(I)ccc1NC(=O)COc1ccc(Cl)cc1C 1262835 QQADAGBURHOONS-UHFFFAOYSA-N 429.685 4.833 0 40 IJAB Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C)cc3)C2=O)cc1 2154860 ITIRKSAFSFYVMK-LBNVMWSVSA-N 449.554 4.670 0 40 IJAB biogenic O=C(c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1)N1CCCCC1 2997886 NKOLNRNBBQXKJE-UHFFFAOYSA-N 434.561 4.708 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1 3187893 KHGONJVUNIQSIW-DEOSSOPVSA-N 448.588 4.620 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1sc2cc(F)ccc2c1Cl 3355746 DQNZXDTUFPSSNW-UHFFFAOYSA-N 438.933 4.731 0 40 IJAB CC(=O)Nc1ccc(NC(=O)Cc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)cc1 8878828 VGTJJQPGXITQLV-UHFFFAOYSA-N 432.476 4.912 0 40 IJAB biogenic Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1C 9168188 PXPMCLOZGHPREN-UHFFFAOYSA-N 444.597 4.820 0 40 IJAB COc1ccc(CN(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1F 9592035 CAPLRKZKBUBOGW-SFHVURJKSA-N 443.569 4.767 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1F 9914658 MFYJDORQLZUFKW-VYGFSGDLSA-N 443.503 4.885 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@H]1c1ccc(C(C)C)cc1 10233198 ARNZOIBIFRKDLG-XMMPIXPASA-N 448.563 4.812 0 40 IJAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(Cl)cc3)n3ccccc23)cc1OC 12342132 ZEHHJWNVSZJCBX-UHFFFAOYSA-N 449.894 4.675 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1C 12637177 RONUNYYRNPPGDW-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB C[C@@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccc2c(c1)OCCO2 12681729 ZKZKPKZBGKHBIB-QGZVFWFLSA-N 445.544 4.922 0 40 IJAB C[C@H](NC(=O)Cc1coc2ccc3ccccc3c12)[C@H](c1ccccc1)N1CCOCC1 12781427 NFNIPJBICOBPEU-UZTOHYMASA-N 428.532 4.707 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3-c3ccccc3)C2)s1 12891941 HMIQQKLASWTPQM-LJQANCHMSA-N 440.590 4.763 0 40 IJAB CCN(Cc1cccc(F)c1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 12918934 WQMVVRARWZENJF-HXUWFJFHSA-N 448.538 4.888 0 40 IJAB CC(C)[C@H](NCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)c1ccc2c(c1)OCCO2 12993686 QQFQQFIVBVOUAF-QHCPKHFHSA-N 447.560 4.910 0 40 IJAB O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)C1CCN(C(=O)Nc2ccccc2)CC1 12998925 ORFFBGSTFMKSOK-UHFFFAOYSA-N 439.899 4.982 0 40 IJAB O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 13776406 WVXMZNBDZCJBFX-CTUHWIOQSA-N 427.928 4.620 0 40 IJAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(Br)cc3C)n2)cc1 15669625 MKTNIWJBFYHPOD-UHFFFAOYSA-N 430.302 4.778 0 40 IJAB Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1C 16031069 ZABYSSGTGARTML-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1CCc1ccccc1 16741832 MFZNISTVMGMYFD-JOCHJYFZSA-N 431.875 4.940 0 40 IJAB CCCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(C(=O)C2CCCC2)C1 19503534 UGVANFFPIOBOQG-MHZLTWQESA-N 433.596 4.616 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 20462705 UFQPLKOWXPOISL-UHFFFAOYSA-N 444.553 4.772 0 40 IJAB COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Cl)cc2Cl)c1 20734444 LRWJZNQPUZVYQO-IBGZPJMESA-N 445.306 4.683 0 40 IJAB CCOC(=O)c1ccc(NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)nc1 25493890 LQARFYAOUZXPIB-UHFFFAOYSA-N 429.520 4.660 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1C(=O)N1CCCCC1 26115693 IWHMJLBCBUTKSH-UHFFFAOYSA-N 432.611 4.959 0 40 IJAB CCCc1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 26781382 DYCODDRPOXXDBG-HHHXNRCGSA-N 444.619 4.786 0 40 IJAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1cccs1 32501715 DGWHYHSIEHXOOK-UHFFFAOYSA-N 432.354 4.706 0 40 IJAB CCCCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)cc21 32593473 BJFLQXREDPCAGB-UHFFFAOYSA-N 445.519 4.998 0 40 IJAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)c1cc(C2CC2)nc2ccccc12 32769785 VHOLBOATNIGDHW-UHFFFAOYSA-N 441.453 4.677 0 40 IJAB Cc1nn(Cc2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3nn(C)c(C)c3Cl)c12 36616842 NVMLBDJOHPTCSW-UHFFFAOYSA-N 434.931 4.613 0 40 IJAB Cc1noc(C)c1Cn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NC1CCC1)C2 49171796 DRQXWEFTHRICMU-GOTSBHOMSA-N 434.584 4.565 0 40 IJAB biogenic,in-vitro CC(C)CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccccc2c1=O 57472512 WBCUSSCZGAYMMO-UHFFFAOYSA-N 433.936 4.966 0 40 IJAB Cc1cccc(Cl)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 57528338 BVRHDAUUSDRSRA-UHFFFAOYSA-N 439.924 4.730 0 40 IJAB COc1cc(CCC(=O)Nc2cccc(NC(=O)N3CCCCCC3)c2)cc(OC)c1 58107208 IONVAZXCNVZJAF-UHFFFAOYSA-N 425.529 4.683 0 40 IJAB Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)c1 85568847 UKSUAUWBEBNQLE-UHFFFAOYSA-N 428.941 4.574 0 40 IJAB O=C(Nc1ccc(SC(F)F)cc1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 96817203 PARFSXSOWYKAMG-QGOAFFKASA-N 439.447 4.885 0 40 IJAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCCC2)C1=O 106763079 OXLUVRBUIPOAHT-QNGOZBTKSA-N 438.549 4.677 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 205671204 BTHWBDLWKJLWLP-OQLLNIDSSA-N 425.384 4.565 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3cccc(C)c3)c2c1 215701163 GWBWXMDPUSOMGI-OYKKKHCWSA-N 425.488 4.895 0 40 IJAB Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1S(=O)(=O)N1CCCCCC1 222852390 UZAFQTJQYMXUEA-UHFFFAOYSA-N 436.577 4.643 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 223081039 XPRQODADMZLFPV-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccncc1 223334287 OCRABVIAZRGHFI-ZEQRLZLVSA-N 443.576 4.709 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 223839336 SXUXPPDBIQEEJS-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223916090 CUNFWQCSWGHHTE-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ncc(Br)cc1Cl 224009931 ZAJYXWISUYMZJO-UHFFFAOYSA-N 440.794 4.532 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1c1ccc2c(c1)OCO2 224022465 FHXDEDMUXUJRJS-RPWUZVMVSA-N 440.528 4.778 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224944740 FLTJFOIXYLJCBM-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 225553843 WTWKPWWSTLYHCD-SFHVURJKSA-N 445.003 4.958 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 225669395 XFPHTARVOXQPNW-IBGZPJMESA-N 430.976 4.525 0 40 IJAB CCNc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N[C@H]3Cc2ccccc2)s1 257207075 BGFPBVHFEPOPPC-ZAZYSFHNSA-N 438.641 4.630 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)CCc3ccno3)CC2)on1 257253701 JZYMDAIZAWVZBN-IYARVYRRSA-N 437.544 4.574 0 40 IJAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(Cc4ccc(C(=O)O)cc4)CC[C@H]3O[C@@H]21 257286839 PNHJFEJOXQHHEI-NQAVQENRSA-N 437.536 4.533 0 40 IJAB CCOc1ccccc1Cc1ccc([C@@H]2CCCN(C(=O)CCn3ccnc3CC)C2)nc1 257309626 UBRRLULYAQYZKD-HSZRJFAPSA-N 446.595 4.626 0 40 IJAB Cc1ccc(CN2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)s1 257321973 WECZPIMTTQOBFX-QFIPXVFZSA-N 439.629 4.510 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccccc1 408555125 DRBAMRQBLOJEGD-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Cl 409054696 VPTQLMQVDAVFIE-ODLFYWEKSA-N 445.924 4.827 0 40 IJAB Cc1c(F)cccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C 409162959 KAEZMXNXMWFFHI-UHFFFAOYSA-N 425.316 4.967 0 40 IJAB Cc1ccc(-c2ccc(C(=O)N3CCC(C)(CN4CCN(C)CC4)CC3)c(F)c2)cc1C 542675600 DOIUPFNLPKLCHQ-UHFFFAOYSA-N 437.603 4.599 0 40 IJAB CCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1 938172 BMWCWDDPAPBWFD-ZDUSSCGKSA-N 426.460 4.803 0 40 IJAB O=C(CSc1nnnn1C1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1 1340451 SQLUJJUUPGKOEU-UHFFFAOYSA-N 434.978 4.686 0 40 IJAB CC(C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)CCCC3 1377059 NKNNJKJGUJNMCR-UHFFFAOYSA-N 426.611 4.717 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NC3CCC(C)CC3)cccc2c1=O 2643530 ONQCUXNIKHUHCU-UHFFFAOYSA-N 433.504 4.620 0 40 IJAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccc2ncsc2c1 2665026 OOQKPNNMGZRKKW-UHFFFAOYSA-N 431.473 4.572 0 40 IJAB Cc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2cc3sc(=O)oc3c3ccccc23)cc1 3654212 WBIKDWYDIDCNPR-UHFFFAOYSA-N 441.530 4.694 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 8440681 OYYMSCUYPCYJFZ-UHFFFAOYSA-N 447.585 4.975 0 40 IJAB Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc2n1 8621606 QPSCCVCVJUAELG-SNVBAGLBSA-N 429.855 4.533 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)N[C@H](C)c3ccccc3)cs2)cc1 8852812 ALZBUVREGXQOQE-MRXNPFEDSA-N 425.579 4.602 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N[C@H](c1ccc(F)cc1)c1cccs1 8939473 PZUOKHHPDUGRRY-LJQANCHMSA-N 428.558 4.689 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)c(OC)c1 9414598 UYQUDTASAMZUIV-NRFANRHFSA-N 438.505 4.506 0 40 IJAB Cc1ccc(-c2csc(/C=C/c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3Cl)n2)cc1 9492327 QTFNIGDUJZSJHK-KXPUMZMLSA-N 433.986 4.807 0 40 IJAB COc1ccc(C(NC(=O)CSc2nc3ccccc3[nH]2)c2ccc(OC)cc2)cc1 9731512 SVXKFXDZXFJSPO-UHFFFAOYSA-N 433.533 4.578 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1C 10036306 ZEJNZEPNWVBHJV-QFIPXVFZSA-N 442.563 4.943 0 40 IJAB O=C(Cn1cc(SCc2ccc(Br)cc2)c2ccccc21)N1CCOCC1 10458112 PMVXUQROOOHFKZ-UHFFFAOYSA-N 445.382 4.555 0 40 IJAB CC(=O)Nc1ccc(NC(=O)Cn2c(SCc3ccccc3)nc3ccccc32)cc1 12520431 HDVPAZDOTHHSFL-UHFFFAOYSA-N 430.533 4.926 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1Cl 12843252 RKPATFUGRUHKFP-UHFFFAOYSA-N 427.917 4.774 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2N2CCOCC2)cc1 13121004 IGDITWDTEQRIBI-UHFFFAOYSA-N 438.531 4.937 0 40 IJAB Fc1ccc(-c2nnc(SCc3cc(-c4ccco4)on3)n2C[C@@H]2CCCO2)cc1 13121555 OZJZXOTVDWDDIH-KRWDZBQOSA-N 426.473 4.804 0 40 IJAB O=C(CCn1ccc2ccc(Br)cc21)NC1CCN(Cc2ccccc2)CC1 13727818 WUSLGXDSZJAXHQ-UHFFFAOYSA-N 440.385 4.575 0 40 IJAB O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cnc2c(cnn2Cc2ccccc2)c1 14254078 VDKOTUDAERMGQS-UHFFFAOYSA-N 437.459 4.577 0 40 IJAB COCc1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1 14795456 DQJUNYBARCEOEG-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)cs2)cc1OC 15200214 NYQXWBHAMFAJBI-OAHLLOKOSA-N 430.526 4.933 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1 16639317 NVZBKFMEGVWCST-UHFFFAOYSA-N 441.336 4.997 0 40 IJAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 17097492 YSTBJMBEMIMPJK-HZPDHXFCSA-N 431.485 4.725 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 17098684 PTEOLXWPAJUUHP-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 17101774 NHIYXMKJBRZEFB-UHFFFAOYSA-N 437.927 4.911 0 40 IJAB Cc1noc(C)c1C(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19579985 ZMXMJGXZAXRNKD-ZDUSSCGKSA-N 436.459 4.849 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)cc1 19640563 GKHBHMSYFHGETL-UHFFFAOYSA-N 444.487 4.927 0 40 IJAB C[C@H]1Oc2ccc(-c3csc(NC(=O)c4ccc(Br)cc4)n3)cc2NC1=O 19796554 AQVBIMYKOBRJJK-SNVBAGLBSA-N 444.310 4.544 0 40 IJAB CN(C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)C1CCCC1 20036751 WUSYNDREVZBKLM-UHFFFAOYSA-N 441.380 4.590 0 40 IJAB O=C(C[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccccc1 21005858 DIECPLUZARGQBD-XMMPIXPASA-N 449.514 4.677 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1 22537707 DXRFZQFOXIAROA-GOSISDBHSA-N 440.540 4.745 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)N1CCN(Cc2nc3ccccc3s2)CC1 23968074 PWJIFJWJBYKHBB-UHFFFAOYSA-N 443.572 4.687 0 40 IJAB Cc1nc(C)c(-c2nnc(SCC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)o2)s1 27060026 NRDJKHHZWRFWFW-UHFFFAOYSA-N 443.381 4.867 0 40 IJAB Cc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 27664031 MONZWAYMSBHZEG-IBGZPJMESA-N 443.952 4.738 0 40 IJAB COc1cc(OC)c(NC(=O)[C@@H](C)Oc2ccc(F)cc2Br)cc1Cl 31686950 CTGQRURNHQIDBJ-SECBINFHSA-N 432.673 4.665 0 40 IJAB COc1cc(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)cc(OC)c1 32578476 GXKVXBZYQAHDNR-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4nc(-c5ccccc5)oc4C)C3=O)ccc2c1 32899380 HALBIFXOIDKZJU-SANMLTNESA-N 441.487 4.779 0 40 IJAB O=C(NCc1ccc(F)cc1Cl)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 49401856 SZWOHJJDILLQBG-UHFFFAOYSA-N 440.906 4.594 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(c2ccccc2F)CC1 57569374 ADDSERONHSPSLH-VWLOTQADSA-N 433.527 4.645 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(C)c2ccccc2C(=O)N(C)CCc2ccccc2)c1 72275301 QYKZBRABVTWJQA-UHFFFAOYSA-N 430.548 4.660 0 40 IJAB CCOCc1ccc(C(=O)N2CCCC[C@H]2Cc2c(C(N)=O)sc3ccccc23)cc1 72370454 APQNHCMZURKUSF-IBGZPJMESA-N 436.577 4.774 0 40 IJAB O=C(c1cccnc1)N1Cc2ccccc2O[C@@]2(CCCN(Cc3ccccc3)CC2)C1 72394479 ZCNWGBZEOZKQMJ-HHHXNRCGSA-N 427.548 4.541 0 40 IJAB COc1ccc(-c2cc(N3CCC[C@@H](C(=O)Nc4cccc5cccnc45)C3)ncn2)cc1 77191943 CFTGCXDLOQHBRZ-HXUWFJFHSA-N 439.519 4.556 0 40 IJAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3c(C)[nH]c4ccccc34)[C@H]2C1=O 101112813 YPXKOARMYJJBTQ-DSITVLBTSA-N 437.499 4.836 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 219094870 AHFMULLGLGSZKB-NHCUHLMSSA-N 437.005 4.769 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 222946173 VZEPCYJKORIADT-OAQYLSRUSA-N 435.395 4.910 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1C[C@@H]1CCCO1 223321494 OLTHQQSJZGWHMI-KNXBSLHKSA-N 437.590 4.977 0 40 IJAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223364563 AXIXGISYVJXDQU-AREMUKBSSA-N 430.548 4.608 0 40 IJAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223454008 SYWWWLXJLWCMMM-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 223565148 ZYKUSVZISOFCKI-QGZVFWFLSA-N 449.016 4.958 0 40 IJAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCCC2)c1C 223649004 PTXIOHLUAISZHK-PKTZIBPZSA-N 440.613 4.541 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223769763 YSIBJSVZYRSYAR-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C(C)C 224009891 OHTZLUGPHRGXDE-DHIUTWEWSA-N 434.565 4.987 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)c1 224319221 RMCPEESFWINNFO-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCC 224412208 CMJLAJGRAPKCBJ-OAQYLSRUSA-N 445.401 4.715 0 40 IJAB COc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224782837 OHFBFKNJGTXNOY-GOSISDBHSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 224838709 AIERUFKNCLINDX-SFHVURJKSA-N 430.976 4.786 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 224942135 QALYZNBVZHVNIW-HSZRJFAPSA-N 426.626 4.709 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257269301 MPJZDEGTRAKRJJ-QHCPKHFHSA-N 432.499 4.816 0 40 IJAB CCc1nccn1Cc1cc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1OC 257301111 RXAKHGIPZARXII-ZXWDYMNISA-N 439.600 4.663 0 40 IJAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 408677789 ROKSQEFWKOITOJ-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1 408819711 SMWJZOQWTMXZKM-YBEGLDIGSA-N 434.311 4.703 0 40 IJAB CC(C)c1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)cc1 408923432 COYUTWQEBBFXLS-UHFFFAOYSA-N 448.654 4.653 0 40 IJAB Cn1ccnc1[C@@H](CC(=O)N[C@H](c1ccccc1)c1ccc2c(c1)CCCO2)C(F)(F)F 579337037 YWXLINFSBMLISU-DENIHFKCSA-N 443.469 4.687 0 40 IJAB CC1(C(=O)N2CCC[C@H](Cc3cncc4ccccc34)CC2)CCN(c2ncccn2)CC1 2037845814 LIXREXGNAJOWMC-NRFANRHFSA-N 443.595 4.503 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1 670754 FRRCJNFNJHGASY-SECBINFHSA-N 425.348 4.606 0 40 IJAB CCOC(=O)CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1-c1ccccc1 786273 GKYDINRSZJGRFM-UHFFFAOYSA-N 436.459 4.553 0 40 IJAB COc1ccc2cc(CN(Cc3ccco3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 883251 SDTHLNMKADZOTG-UHFFFAOYSA-N 449.532 4.538 0 40 IJAB CC(C)N(C(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12)C(C)C 1327727 OMLFINFMEQVEGG-UHFFFAOYSA-N 433.581 4.606 0 40 IJAB Cc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1339070 SVENIWPGIXPKHE-XMMPIXPASA-N 428.536 4.622 0 40 IJAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 1960835 XZPOUYJGXAQTRB-UHFFFAOYSA-N 427.378 4.732 0 40 IJAB COc1ccc(Oc2c(C)oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1 2103012 ONQQKZPCMMNPGV-UHFFFAOYSA-N 446.411 4.850 0 40 IJAB biogenic CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CSc1ccccc1 2276672 CPDRHADMEUQRJX-UHFFFAOYSA-N 433.327 4.838 0 40 IJAB CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 2319604 XLQUTXAXXDCQCU-JWQCQUIFSA-N 440.543 4.942 0 40 IJAB COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1Cc1ccccc1 2617595 JGHDEWRCGRBCGP-UHFFFAOYSA-N 430.529 4.948 0 40 IJAB COc1ccc(C(OC[C@@H](O)CNCCC2=CCCCC2)c2ccc(OC)cc2)cc1 2630945 BFKHWMWJPBLMHI-QHCPKHFHSA-N 425.569 4.651 0 40 IJAB O=C(OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)c1cc2ccccc2cc1O 3275976 BCSVFOOOLCUGPX-UHFFFAOYSA-N 438.329 4.788 0 40 IJAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1csc(-c2ccccc2)n1 3292194 SYHCMGVYNUYFBJ-UHFFFAOYSA-N 425.513 4.806 0 40 IJAB Cc1ccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2-c2ccccc2F)cc1 3389326 GVBKZSDMZIGXKD-UHFFFAOYSA-N 449.536 4.972 0 40 IJAB CCCN(CC(=O)Nc1ccc(N2CCCC2)c(C)c1)Cc1nnc(-c2cccs2)o1 9118503 GLLVYIBNTLABDV-UHFFFAOYSA-N 439.585 4.557 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccccc2OC)cc1 9288287 LOGUFNLWRUEBAY-XMMPIXPASA-N 440.503 4.981 0 40 IJAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cccs3)C2)cc1 9382204 URJUIFFZHFHHMG-HXUWFJFHSA-N 439.562 4.501 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(-c2ccc(F)cc2)o1 9416089 DTFHTCZABQFUEI-UHFFFAOYSA-N 448.450 4.968 0 40 IJAB O=c1c2ccc(-c3nnc(SCc4nc5ccccc5o4)o3)cc2nc2n1CCCCC2 9464658 LWNUFQIUWWZQQC-UHFFFAOYSA-N 445.504 4.606 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(C)(C)C)no2)n1-c1ccccc1 9468738 BGJHWQDNQYOLJB-UHFFFAOYSA-N 437.525 4.852 0 40 IJAB C[C@@H](Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9493974 PSGFQVNXWGHVAJ-HXUWFJFHSA-N 431.536 4.541 0 40 IJAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)cc1 9763299 RJLGQPIAOISCCZ-GOSISDBHSA-N 438.549 4.546 0 40 IJAB C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1ccc(Oc2ccccc2)cc1 9779895 KWSSMAHSNHPZFD-OAHLLOKOSA-N 449.511 4.710 0 40 IJAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCS[C@H]1c1ccccc1F 10025416 ZOFBKNGWVACKPX-SFHVURJKSA-N 446.598 4.656 0 40 IJAB Cc1nn(C)c(C)c1CCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 10510458 XDSDOCAHYBHBMT-UHFFFAOYSA-N 444.457 4.879 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 10756018 CBHMJYOVDQYDAX-KRWDZBQOSA-N 442.562 4.580 0 40 IJAB Cc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(Br)c3)sc2c1 12140912 UICKUBMZZRIMTH-UHFFFAOYSA-N 432.387 4.966 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](C)c2nc3ccccc3n2C(F)F)c(Br)c1 12520404 PXGMVGDGQDTRTQ-LLVKDONJSA-N 444.301 4.542 0 40 IJAB O=C(CNC(=O)c1ccc(-c2ccccc2Cl)o1)Nc1ccccc1Br 12927539 YUKRKDYCJGBUTQ-UHFFFAOYSA-N 433.689 4.731 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4ccc5c(c4)OCO5)o3)cc2C1 13127665 MQDOLISMGQJILF-VXGBXAGGSA-N 443.550 4.771 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)o1 13497526 IBEFIOIKSHLPRI-QFIPXVFZSA-N 426.538 4.614 0 40 IJAB CC[C@@H](C)NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584099 QTPUWIMLFJXYNY-MRXNPFEDSA-N 430.595 4.704 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](c2ccc(CC(C)C)cc2)C(C)C)cc1NC(C)=O 17334273 WTMZUDOXZFAHTE-HSZRJFAPSA-N 432.586 4.528 0 40 IJAB Cc1ccc([C@@H](C)C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)C2)cc1 19135877 YKJGODAWEMRBOW-RSPOEFSDSA-N 434.506 4.830 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccc(F)c2)C1 19449538 VJSOBMQWJDJEFB-HHHXNRCGSA-N 431.555 4.847 0 40 IJAB CCCC(=O)N1c2ccc([C@H](O)CN3CCc4[nH]c5c(C)cccc5c4C3)cc2C[C@H]1C 19501707 DNRVCVYCFJDXOR-IQGLISFBSA-N 431.580 4.646 0 40 IJAB CCCN1CCN(C(=O)c2c(C)noc2C)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19503193 KEBXBSDYOYFFQS-QHCPKHFHSA-N 445.563 4.512 0 40 IJAB CCOc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 22275249 VJDXEUPXYFIODK-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)c12 22888446 ZSYYMSDYUPKBKT-UHFFFAOYSA-N 446.938 4.810 0 40 IJAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)c1 26090369 TXKXJXKYPKYLAK-UHFFFAOYSA-N 439.587 4.900 0 40 IJAB COc1ccc(-c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)cc1 28241811 IHLSWHTURZVFGN-UHFFFAOYSA-N 447.482 4.800 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)NC[C@@H](C)c4ccccc4)CC3)ncn2)cc1 33312003 HVQDVMJQVRODBL-HXUWFJFHSA-N 444.579 4.968 0 40 IJAB O=C(O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)cc1 35425492 MHXZZPOHVSIQPY-NRFANRHFSA-N 448.523 4.878 0 40 IJAB biogenic,in-vitro O=C(Nc1cccc(-c2cn3c(n2)CCCC3)c1)C1(S(=O)(=O)c2ccccc2)CCCC1 40156290 IKDMQTPSOBSIAY-UHFFFAOYSA-N 449.576 4.612 0 40 IJAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 44844428 UBHLHCDPXXMCSL-AREMUKBSSA-N 444.575 4.786 0 40 IJAB Cc1c(-c2ccccc2)sc2nc(-c3cnn4c(C(F)(F)F)ccnc34)[nH]c(=O)c12 48273937 UCWLEINHSCRAHV-UHFFFAOYSA-N 427.411 4.689 0 40 IJAB CCCc1nc(-n2cccc2)sc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 49544467 PYHAAMJGUDPOHF-UHFFFAOYSA-N 429.973 4.664 0 40 IJAB Cn1c2c(sc1=O)[C@@H](c1ccccc1F)CC(=O)N2c1ccc(OC(F)(F)F)cc1 49549399 AWWCRZRLRSHZNE-CQSZACIVSA-N 438.402 4.685 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@H](C)c2ccc(F)c(F)c2)cc1 57315255 RFRKYEDMVDEWKB-OAHLLOKOSA-N 439.462 4.515 0 40 IJAB Cc1cc(Cl)ccc1OCCCC(=O)N[C@H](c1nc(-c2cccnc2)no1)C(C)C 58246799 UUSGEXDKLGCVCT-FQEVSTJZSA-N 428.920 4.766 0 40 IJAB Cn1c(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)c(Br)c2ccccc21 58416716 FAJSTTZFJZFZAS-INIZCTEOSA-N 429.314 4.751 0 40 IJAB CCOc1ccc(-n2nc(-c3nc(-c4ccc(F)cc4)no3)c3ccccc3c2=O)cc1 64949800 HSYVPRHXZVTJKH-UHFFFAOYSA-N 428.423 4.641 0 40 IJAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)c1ccc2c(c1)OCO2 67206920 XVYIVGBWSHXIAB-UHFFFAOYSA-N 429.295 4.610 0 40 IJAB C[C@H]1c2cccn2CCN1C(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21 72277419 XHSWIKUZRUXHGA-KRWDZBQOSA-N 434.927 4.674 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)c4nccc5ccccc45)C3)cc(C(F)(F)F)n2n1 72340927 ZJRKDCCYFZQWJX-INIZCTEOSA-N 439.441 4.625 0 40 IJAB COc1ccc(C(=O)N2CCCC[C@H]2c2nc3cc(C)c(C)cc3[nH]2)cc1Cn1cccn1 72346807 CCHPKNLSTYANNU-QHCPKHFHSA-N 443.551 4.801 0 40 IJAB CC(C)c1noc(CCC(=O)N2C[C@@H](C)CN(C(=O)OC(C)(C)C)c3ccccc32)n1 78985869 CXVGKDZJNBREGT-MRXNPFEDSA-N 428.533 4.550 0 40 IJAB Cc1c(C(=O)N(C)CC2CCN(C[C@H](O)c3ccccc3)CC2)oc2c(Cl)cccc12 84068084 ZNZSQPBGALHWBQ-QFIPXVFZSA-N 440.971 4.912 0 40 IJAB COc1ccc(-c2nc(C(=O)N3C[C@H](O)C[C@@H]3c3ccc(C(F)(F)F)cc3)cs2)cc1 89455348 KCZKKVOUTFHOJN-VQIMIIECSA-N 448.466 4.786 0 40 IJAB CCOCCn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cc(Br)ccc21 100873444 MTFXYIXLVITQMA-XDOYNYLZSA-N 449.370 4.642 0 40 IJAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(CCc5ccccc54)[C@H]3[C@H]3C=C[C@H]31)C2 104294000 ATEQWOWTNPGFGE-IMADNZFBSA-N 441.575 4.510 0 40 IJAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(I)cc1 211746997 CDNHUOVKWMIAOY-UHFFFAOYSA-N 427.241 4.775 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 222864958 CGGWBGUVOBRODX-OAHLLOKOSA-N 436.980 4.903 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 222923292 JOEHELPJENXYKJ-QGZVFWFLSA-N 430.976 4.570 0 40 IJAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)c1ccc2c(c1)CCCC2 223139367 FENQUXGHEGJQNZ-FQEVSTJZSA-N 432.611 4.675 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223225118 BPRWIUHNVDGPAF-INIZCTEOSA-N 437.367 4.706 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1C 223852752 UNOCIBYPBFCVCY-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224302233 QIYNTKDUWXGPQY-HXUWFJFHSA-N 436.980 4.656 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224366607 NVPFQSCDLNVPSW-QFIPXVFZSA-N 446.950 4.724 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c1 224533787 IJQBOVUARIXQSS-VGOFMYFVSA-N 442.924 4.801 0 40 IJAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 224896685 UVVGQXIIIXCJRL-OAHLLOKOSA-N 425.916 4.695 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 225390952 SLYZKMNSSZJALT-JOCHJYFZSA-N 428.598 4.511 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 225595357 QGHWRISBQOQUHE-XMMPIXPASA-N 434.967 4.577 0 40 IJAB COc1ccc(Br)c(C(=O)Nc2ccccc2-c2cn3c(n2)SCC3)c1 253472980 QVRAGHFDNDATJA-UHFFFAOYSA-N 430.327 4.679 0 40 IJAB Cc1nonc1COc1ccccc1C(=O)N1CCC(Cc2cccc3cccnc23)CC1 257265872 MASCFXUQOVIVJJ-UHFFFAOYSA-N 442.519 4.600 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257280374 OKPDRPXOLFTLAK-OAQYLSRUSA-N 438.499 4.854 0 40 IJAB CCOc1c(OC)cc(Br)cc1[C@@H]1[C@H](c2ccccn2)N=C2S[C@H](C)CN21 260759493 GPHKNJOHIUJAFB-OCBCSQNSSA-N 448.386 4.841 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408818174 YCHDKJPBCQLLHN-YVLHZVERSA-N 447.896 4.682 0 40 IJAB O=C(CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)c1ccc(Br)cc1 409225738 OLHNROZHABDGBQ-FLGOTCTISA-N 428.307 4.925 0 40 IJAB O=C(Nc1nc(-c2cccc(Cl)c2)ns1)c1cccc(I)c1 1125610071 ICAVBGWDIVVFTQ-UHFFFAOYSA-N 441.681 4.715 0 40 IJAB O=C(NCCc1ccc(Oc2ccc(F)cc2)cc1)N[C@H]1COc2c(F)cc(F)cc2C1 1564415439 GLSPKWYYNLUZPD-LJQANCHMSA-N 442.437 4.742 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 1848355219 RKEKFPRBWZXSNO-KRWDZBQOSA-N 448.954 4.725 0 40 IJAB Cc1nc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c(C(F)(F)F)o1 2037988453 JWOLBHHLHXFLCD-CJNGLKHVSA-N 425.426 4.661 0 40 IJAB COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccc(OC)c2)C[C@@H]3C(F)(F)F)cc1 884337 TVEXXCALKWRGSH-RTBURBONSA-N 446.429 4.813 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1 904238 LJIGVNNFXLXAMD-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 1222378 VYHMBPOQFGQNKR-HSZRJFAPSA-N 449.620 4.509 0 40 IJAB CSc1nc(C)cc(O[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)n1 1447761 WCYGKEHKNXMRTJ-ZDUSSCGKSA-N 441.167 4.665 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 2640910 FZMJIXZUVUAARC-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB COc1cc(CN(C)C[C@@H](O)COc2ccc(-c3ccccc3)cc2)ccc1OC(F)F 3390741 JTAHTENRNIKJAW-OAQYLSRUSA-N 443.490 4.835 0 40 IJAB CCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1cccc2ccccc12 3477708 ZXSHJKUIMMWTDO-UHFFFAOYSA-N 433.489 4.764 0 40 IJAB CCCCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O 6557952 UVOKIXGKRZTVJH-UHFFFAOYSA-N 425.554 4.716 0 40 IJAB CCOCCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2ccccc2c1=O 6600206 HWPHWOCALCQDAE-UHFFFAOYSA-N 445.972 4.516 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(C)cc1C 6960844 WZRPGSFMYPJTJQ-UHFFFAOYSA-N 426.582 4.881 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 8596200 IQENOADCWMLHLV-QGZVFWFLSA-N 442.556 4.620 0 40 IJAB CCc1ccc(S(=O)(=O)c2cn(CC)c3cc(N4CCCCC4)c(F)cc3c2=O)cc1 8596651 QMQGVMUZTZVSOY-UHFFFAOYSA-N 442.556 4.546 0 40 IJAB CCN(CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2c(C)cc(C)cc2s1 9151879 SZPNFZWKBCBVBV-UHFFFAOYSA-N 439.581 4.688 0 40 IJAB Cn1c(CCN2CCCCC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 9243474 VUQZZBUIJDTFME-UHFFFAOYSA-N 441.373 4.617 0 40 IJAB COc1ccc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)cc1 9425502 SSALJZXQHKSGMQ-JWGURIENSA-N 445.471 4.506 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)c(C)c4)cc3)CC2)cc1 9526228 ZXIFKDQCNNDQTP-UHFFFAOYSA-N 443.547 4.527 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(OC(F)F)cc2)NC(=O)N1 9540088 FMUMQLXFNZWURM-MRXNPFEDSA-N 441.356 4.573 0 40 IJAB Cc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N(C)C 9612505 ZGPQGPXQAAFXAD-UHFFFAOYSA-N 441.578 4.847 0 40 IJAB O=C(CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccccc1)NC[C@H]1CCCO1 9674085 WSCQNYXDSVDPJR-GOSISDBHSA-N 427.957 4.784 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21 9708326 ZBJMAVXYEUVHCC-FQEVSTJZSA-N 439.968 4.569 0 40 IJAB C[C@@H](Oc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9749852 GKOJVWMYCQWSSC-LJQANCHMSA-N 430.504 4.798 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)c3ccccc3n2)cc1 9950732 LMLPNOLYLVIERX-OAHLLOKOSA-N 439.471 4.882 0 40 IJAB CCC(=O)Nc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 10060546 IONJYDDXWKXKQZ-UHFFFAOYSA-N 442.107 4.518 0 40 IJAB CCOc1ccc([C@@H](C)NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1OCC 10544004 ORHLPDCSKKMFNF-CYBMUJFWSA-N 432.369 4.971 0 40 IJAB C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCC[C@H](c5nnc6n5CCCCC6)C4)cc3c2C1 11546685 BKAMMNOWSUPWRZ-HKUYNNGSSA-N 431.584 4.630 0 40 IJAB Cn1cccc1[C@@H]1CCCN1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12567100 TUOYOQQMMMRICH-FCHUYYIVSA-N 436.943 4.786 0 40 IJAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)C1 12595972 BVBISGGNKNNRDQ-IYBDPMFKSA-N 441.984 4.636 0 40 IJAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)[C@@H]1CCCN(C(=O)c2cccs2)C1 12855016 GFJIDAOXRPCOOE-UZLBHIALSA-N 428.554 4.707 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc(OC(F)F)c3)cc2)cc1 13074900 MGDLJPZZUURXLK-UHFFFAOYSA-N 447.459 4.641 0 40 IJAB O=C(CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)NCCc1c[nH]c2ccccc12 13574717 DJUYRJDJCNAETR-OGMQXUJQSA-N 445.544 4.509 0 40 IJAB CC(C)(C)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1 14013656 DXEYOZXURLSFKD-RGEXLXHISA-N 426.513 4.590 0 40 IJAB COc1cc(C(=O)Nc2cccc(-c3nc4cccnc4s3)c2C)cc(OC)c1OC 15674447 BZJKFYPLIMHNSI-UHFFFAOYSA-N 435.505 4.945 0 40 IJAB COc1ccc(NC(=O)Cn2c(-c3nnc(CC(C)C)o3)cc3ccccc32)cc1OC 15881571 ZYRGUQNKHHXLCO-UHFFFAOYSA-N 434.496 4.546 0 40 IJAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2CC(=O)N(C)c2ccccc2)CC1=O 15922060 SNGYHZGKJRJNMV-HXUWFJFHSA-N 438.531 4.528 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 16293378 CRKCDSYESJQWEG-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1Cl 17096164 CKBUGWAOZFZQGE-UHFFFAOYSA-N 428.747 4.660 0 40 IJAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1cnc(Cl)c(Cl)c1 18090120 RLWMARWPLZBPHL-UHFFFAOYSA-N 426.101 4.648 0 40 IJAB Nc1n[nH]c2nc([C@H]3CCCCN3C(=O)CCCc3ccc(F)cc3)cc(C(F)(F)F)c12 19743448 CAENVSQYKJCLLE-QGZVFWFLSA-N 449.452 4.775 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCCCN2C(=O)C2CCCCC2)nc1C 19755627 OPABVVXNENAKLM-NRFANRHFSA-N 436.556 4.680 0 40 IJAB CCOC(=O)c1cc(NC(=O)COc2ccc(Br)cc2Cl)ccc1Cl 19932558 HGLGSCNPJREDFV-UHFFFAOYSA-N 447.112 4.950 0 40 IJAB COc1cccc(OC)c1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20274532 XZXQGNKSFAUZPC-NRFANRHFSA-N 449.894 4.927 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2Cl)n2c1nc1ccccc12 20675890 GRBIOJRFJWJGFP-SFTDATJTSA-N 439.943 4.995 0 40 IJAB O=C(C[C@@H]1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1cccc2ccccc12 23411348 XPDUDTQAAIBIQP-XMMPIXPASA-N 447.498 4.701 0 40 IJAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)CC1 25056190 SVGIMTXGSIZVEA-UHFFFAOYSA-N 427.526 4.886 0 40 IJAB COc1ccc(Cn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1OC 27792578 GOLGBCJDIVLVJN-FQEVSTJZSA-N 441.531 4.931 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nccn2C2CC2)cc1 29074945 OQIUPGPMEAPYFK-OAHLLOKOSA-N 436.537 4.598 0 40 IJAB Cc1ccc(N2C(SCc3ccc(Cl)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32640539 PUVPIZCLTOTEMO-QZTJIDSGSA-N 441.405 4.577 0 40 IJAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cnc4ccccc4c3)cc2)cc1C 32901516 SVWPGBMDLKHCCN-UHFFFAOYSA-N 445.544 4.582 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N1CCCc2ccccc21 32957382 FTLOAIMEQVXTOD-NSHDSACASA-N 440.878 4.862 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc5c(c4)CCC5)c(=O)c23)cc1C 32958198 CPAXZGNNULMWBK-UHFFFAOYSA-N 429.545 4.869 0 40 IJAB C[C@@H](NC(=O)c1occc1CS(=O)(=O)c1ccccc1)c1cccc(C(F)(F)F)c1 36626633 QOHUBHLAJBWUSI-CQSZACIVSA-N 437.439 4.763 0 40 IJAB CCOc1ccc([C@@H](C)NCC(=O)N(Cc2ccccc2)Cc2ccco2)cc1OCC 49597294 IMMDWGAESVHOBU-HXUWFJFHSA-N 436.552 4.957 0 40 IJAB CC(C)Cn1c(Cc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1nccs1 72191649 DQBYAQPYODZPPN-CYBMUJFWSA-N 436.006 4.754 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN(Cc1cccn1-c1cccnc1)[C@H]3c1cccnc1 72342007 DONJKMNCWWCYJK-MHZLTWQESA-N 435.531 4.905 0 40 IJAB C[C@H](CC(=O)N(C)Cc1cccc(Cl)c1)NCc1ccnc(N2CCCCCC2)c1 95967813 KXFKKKKQWIXWNX-LJQANCHMSA-N 429.008 4.642 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 102914524 MPNFCRMMSSJXAV-NJDAHSKKSA-N 438.405 4.757 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O)Nc1ccccc1 214696526 HUCOZCLLSGXMAJ-PXLXIMEGSA-N 444.512 4.941 0 40 IJAB CN1CCC(Oc2ccc(NC(=O)[C@H]3CCCN(Cc4ccccc4Cl)C3)cc2)CC1 222597785 RYTIYMOHYSVYKZ-FQEVSTJZSA-N 442.003 4.664 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)C 223840754 PBRKNRZGFDVQRT-SFHVURJKSA-N 430.976 4.786 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCCC3)c2)cc1 224071785 YNRSLJSUYCZTHB-UHFFFAOYSA-N 436.961 4.602 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)c1 224125988 RDMSBRBFAZQWDR-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224273714 PHOUTUWQIAMZKB-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 224333196 QJFIHEQXAJEZJW-AREMUKBSSA-N 446.566 4.925 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224562462 DEJNJRUYSRRBHF-FQEVSTJZSA-N 446.475 4.562 0 40 IJAB COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225145332 MDWDUMMFOVUBPZ-SFHVURJKSA-N 442.987 4.757 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)c1 225166448 GFGFWFHHBSCZRL-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB CO[C@@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4[C@@H](O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 253499919 RNNKNCIBOJGMFI-UWMJYRSTSA-N 432.645 4.765 0 40 IJAB biogenic O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)[C@H](c2cccc(F)c2)CN1 257224725 FDBJTMWHKMVJBT-QHCPKHFHSA-N 434.555 4.550 0 40 IJAB CC(C)N(CCO)C(=O)CCc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 257282481 OTXIZTXSXBDZDB-XMMPIXPASA-N 433.951 4.577 0 40 IJAB O=C(O)COc1ccc(CN2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)cc1 257336865 YQIMJDCGTRXUCC-IBGZPJMESA-N 440.927 4.762 0 40 IJAB O=C(O)/C(=C/c1ccc(Br)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632636 GDZNPJQSTJYPNA-XFFZJAGNSA-N 426.679 4.698 0 40 IJAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c1 409334165 VTENQBHTDGPQRA-STZFKDTASA-N 432.501 4.914 0 40 IJAB Cc1ccccc1CC(=O)N1CCC[C@]2(CCCCCOc3ccccc3C(=O)NC2)C1 643559538 PVQQNRDRHAGAAU-MHZLTWQESA-N 434.580 4.529 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CCC4)cc1 944078 QDUXODHZZXOSDW-UHFFFAOYSA-N 434.311 4.824 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1cccc(C)c1C 1362540 KZMDFBGZRPDBCA-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Br)cc2)n1 1392261 KPJKFAUWTLVCDI-UHFFFAOYSA-N 435.368 4.673 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nnc3scc(-c4ccc(C)cc4)n23)c1C 1805654 ABUXRIGLTKAIKA-UHFFFAOYSA-N 440.594 4.806 0 40 IJAB CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1ccc(OCc2ccccc2)cc1 2796855 YWCNHTLZAHRLLT-UHFFFAOYSA-N 449.547 4.967 0 40 IJAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl 3315342 NKHWUYWWFWPPEB-UHFFFAOYSA-N 431.769 4.643 0 40 IJAB CCOC(=O)C1=C(C)OC(N)=C(c2nc3ccccc3s2)[C@@H]1c1ccc(N(C)C)cc1 3849122 QMSRNTGFNAJCLI-HXUWFJFHSA-N 435.549 4.641 0 40 IJAB biogenic COc1cccc(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3OC)CC2=O)c1 8710289 LNGLZFCNKZCNJI-LJQANCHMSA-N 427.504 4.622 0 40 IJAB CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 9192052 IDOPSOZQRSYDRR-UHFFFAOYSA-N 429.370 4.659 0 40 IJAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3C(C)C)n2C)sc1C 9289967 NWXYQAJZSVYORJ-HNNXBMFYSA-N 445.614 4.710 0 40 IJAB CCCCN1C(=O)[C@@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 9340094 CFQMZJGTRPLWLR-AFXVXQJMSA-N 448.950 4.598 0 40 IJAB COc1cccc(NCc2nnc(S[C@H](C)C(=O)N3CCCC3)n2C2CCCCC2)c1 9415255 HMNSSFRWRYUGNV-QGZVFWFLSA-N 443.617 4.507 0 40 IJAB O=S(=O)(c1cccs1)N1CCC[C@H]1c1nc2ccccc2n1Cc1ccccc1F 9421067 YBEXNRGKGWNRHP-FQEVSTJZSA-N 441.553 4.811 0 40 IJAB CCn1c(-c2ccccc2)c(C(=O)CSc2nnc(C(F)(F)F)n2N)c2ccccc21 9643150 KOMUNAMGPLWDSW-UHFFFAOYSA-N 445.470 4.627 0 40 IJAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(F)cc1 9855872 LBYLCVYHXGCIGZ-UHFFFAOYSA-N 446.453 4.712 0 40 IJAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccco3)n1C)oc1ccccc12 10014200 CRDHAIPQLBISEW-UHFFFAOYSA-N 434.477 4.714 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 10327977 DIAORMNLYNCLNU-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB COc1ccc(Br)cc1-c1nc(COC(=O)c2ccc(Cl)nc2)cs1 10806671 RYNQCPXIGAYCGZ-UHFFFAOYSA-N 439.718 4.987 0 40 IJAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)CCCOc2ccccc2F)C1 12238395 YQOHJPZGAZMCQH-HXUWFJFHSA-N 434.515 4.667 0 40 IJAB CC(=O)c1cc2c(cc1NC(=O)C(=O)c1c(-c3ccccc3)n(C)c3ccccc13)OCO2 12364690 NQMUELPIPFTPSG-UHFFFAOYSA-N 440.455 4.598 0 40 IJAB CC(=O)c1ccccc1OCCSc1nnc(-c2ccncc2)n1Cc1ccccc1 12617152 FMYIHTVQNOUMCW-UHFFFAOYSA-N 430.533 4.762 0 40 IJAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N[C@@H]2CCOc3ccccc32)c1 12687500 FZOLGFVSSCXJCG-HSZRJFAPSA-N 443.478 4.941 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc3c(C)nn(CC(C)C)c3s2)c(C)c1 12979101 PMILPNMLMUMTES-UHFFFAOYSA-N 426.586 4.698 0 40 IJAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(Br)cc3F)n2)C1 12992930 GKOJTPOVIRBUCF-VXGBXAGGSA-N 426.355 4.775 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NC12CC3CC(CC(C3)C1)C2 14013911 FMQVRZIWYXZTIT-UHFFFAOYSA-N 436.002 4.836 0 40 IJAB COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)cc1OC 14095587 OOCHRIKFROCSBT-KRWDZBQOSA-N 439.339 4.794 0 40 IJAB Cc1cc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(C)n1CCc1ccc(F)cc1 14201426 AYYYPBXDIUVWOM-UHFFFAOYSA-N 447.462 4.633 0 40 IJAB O=C(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)NCc1ccc2c(c1)OCO2 16848883 IDUABABLGSUENG-UHFFFAOYSA-N 439.924 4.694 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCc1ccc(Br)cc1 17098763 CBFUPHDUOXRFNN-UHFFFAOYSA-N 434.359 4.940 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)C1 17823318 FNHXWHPUKWAIMK-HXUWFJFHSA-N 436.515 4.788 0 40 IJAB COCc1ccc(OC)c(CN2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 19116853 HNGDPBPZJFOKSJ-SFHVURJKSA-N 434.462 4.549 0 40 IJAB CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(N)=O)cc1 19632065 BXVJENXYCHMRFS-ROUUACIJSA-N 440.565 4.771 0 40 IJAB Cc1nc(C2CCN(C(=O)CCc3ccccc3)CC2)ncc1C(=O)Nc1ccc(F)cc1 19763820 VAGVLCQVHSYLAQ-UHFFFAOYSA-N 446.526 4.515 0 40 IJAB CCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1cccc(C)c1 19927635 JFXADRIHLOSJAE-UHFFFAOYSA-N 437.525 4.633 0 40 IJAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 20035401 XMGIPKVAKLLTEW-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cc(Cl)ccc1C 20063079 SGFXWVVSGJZANT-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2 20445843 OMANPMKCCGHYRA-WOJBJXKFSA-N 441.988 4.899 0 40 IJAB CC[C@@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22257038 NBILWFWCBYCYPM-QGZVFWFLSA-N 443.569 4.858 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22527613 ATOADRVGVGTEFH-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(NC(=O)c3ccco3)s2)cc1OC 25618700 GIIYPSXZDVPKEK-HNNXBMFYSA-N 426.494 4.588 0 40 IJAB COc1ccc(OC)c(NC(=O)Nc2ccc(-n3nc(C)c(Br)c3C)cc2)c1 27924703 ASWKVYPULPPURL-UHFFFAOYSA-N 445.317 4.913 0 40 IJAB Cc1ccc(SCCNC(=O)CSc2nnc(C[C@@H](C)c3ccccc3)o2)cc1 32739560 AQRMOVDUXNPMHV-QGZVFWFLSA-N 427.595 4.725 0 40 IJAB O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cccc(OCc2ccc(F)cc2)c1 32908012 WCJZSUUMLPVSBZ-UHFFFAOYSA-N 438.842 4.652 0 40 IJAB CCCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1 33622405 RQPOSKUFMCDJQU-UHFFFAOYSA-N 443.975 4.830 0 40 IJAB CC(C)NC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 35897798 YPGFTJHFUXAJDQ-PMPSAXMXSA-N 448.629 4.867 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1OCC 39743922 PUDSKQYRKABDQK-SFHVURJKSA-N 428.548 4.713 0 40 IJAB CCOc1ccc(CNC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1OCC 39761057 WJZFCRUBXRQSLO-UHFFFAOYSA-N 430.976 4.666 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cc(-c2cccs2)nc2onc(C)c12 40020233 WWWDNFVRCVTZHA-UHFFFAOYSA-N 440.912 4.590 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 44852893 KYXCKCLVKPMJCS-SFHVURJKSA-N 445.401 4.553 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccsc3c2=O)c1 67216933 FACYXQNXHAXDEI-INIZCTEOSA-N 427.595 4.557 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccccc2OC)CC1 72345273 VSXABMAKQQVNON-UHFFFAOYSA-N 448.588 4.635 0 40 IJAB Cc1cc(C)n2ncc(CN3CCCCC[C@H]3Cc3c(C(N)=O)sc4ccccc34)c2n1 72370690 QGCKXTWQBUKZIF-IBGZPJMESA-N 447.608 4.647 0 40 IJAB Cc1nc(NCc2ccccc2OC(C)C)cc([C@H](C)n2ncc3ccccc3c2=O)n1 72373344 UMIGVAYFOGFQOV-KRWDZBQOSA-N 429.524 4.504 0 40 IJAB O=C(COc1ccc(I)cc1)NC(c1ccccc1)c1ccccc1 219832949 FXSKMOSNDOJTEN-UHFFFAOYSA-N 443.284 4.576 0 40 IJAB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S1 222634586 DPFXSHHMGHNFRH-XARZLDAJSA-N 445.544 4.948 0 40 IJAB COc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 223026368 CLRVSEMRYCXGNB-LJQANCHMSA-N 442.625 4.569 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1 223357284 FDVBLLHQLNZVEK-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccccc1 223609745 SALMYDWSSNTWDP-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c(C)c1 223827883 DSGAWWYGIWITKE-IBGZPJMESA-N 442.987 4.812 0 40 IJAB Cc1ccc(SCCNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 223947212 BSORCGGAYSEZMA-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 223990291 NBYLSKHBBHSFLJ-HSZRJFAPSA-N 442.625 4.819 0 40 IJAB CN(Cc1cccc2ccccc12)C(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 224492440 IMOXLWXKIOSMHQ-UHFFFAOYSA-N 444.556 4.937 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 224620952 PDKFVBWFAMAMHD-QHCPKHFHSA-N 445.003 4.915 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224731422 RCSAOBCCHPYYQF-IBGZPJMESA-N 430.976 4.588 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1NS(=O)(=O)c1ccccc1 224915094 CEWLOHLAHOAPLT-UHFFFAOYSA-N 435.549 4.648 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C)cc1 225633440 FOGWPEVHNYKWOI-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CCOc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc2sc(N)nc12 226312564 QVZXTPOGOVPYRI-VIFPVBQESA-N 426.325 4.990 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3ccncc23)C1)C1(c2cccc(F)c2)CCCC1 257245153 IOGIZPXUFHMVFO-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl 408655956 DSSDNLYOSRKPDO-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB COc1ccc(-c2nnc(CN(C)C(=O)c3ccc(-c4ccccc4)cc3)o2)cc1OC 408714309 NXYOLTIWPARIBY-UHFFFAOYSA-N 429.476 4.693 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1 409094641 FEASIHBGNBJACZ-UHFFFAOYSA-N 449.349 4.988 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C(=O)NCc2ccccc2)c1C 409115329 IRMPCABJIJBTIG-UHFFFAOYSA-N 436.533 4.724 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1F 409206441 JOUYBXJBNGQUBJ-FYJGNVAPSA-N 432.451 4.506 0 40 IJAB COC[C@@H](C)N(C(=O)CSc1nc2ccccc2[nH]1)c1c(C)cccc1[C@H](C)OC 575442893 GAPMTSWUMXOZBC-SJORKVTESA-N 427.570 4.739 0 40 IJAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CC[C@@]6(C5)C(=O)Nc5ccccc56)(C4)C2)C3)cc1 681686105 NCISRIROBMNURG-ZBFFITIASA-N 440.587 4.955 0 40 IJAB Cc1cc(C)n(-c2ccc(CNC(=O)[C@H]3CCN(c4ccccc4)C3)c(C(F)(F)F)c2)n1 1528460720 JXZLDAVDZBVCAJ-IBGZPJMESA-N 442.485 4.651 0 40 IJAB CC(=O)Nc1cccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)c1 1530358523 GLZMGZLFOPXXON-UHFFFAOYSA-N 440.584 4.814 0 40 IJAB CC(C)(C)OC(=O)[C@H]1C[C@@H](NC(=O)c2ccc3nc(C(F)(F)F)cn3c2)c2ccccc21 1530505412 IDMCHIVLKCWGDC-DLBZAZTESA-N 445.441 4.653 0 40 IJAB COC(=O)CSc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 1259849 MLNLMDQZKUYJES-UHFFFAOYSA-N 441.534 4.616 0 40 IJAB CCOC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)[C@@](C)(CC)Cc1ccccc1-2 1302126 RAKONFIEYOWGRQ-SANMLTNESA-N 448.588 4.838 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)CSc2nc(CC)nc3sc(C)c(C)c23)cc1 1372163 UTMMGOCHFFEFNA-UHFFFAOYSA-N 428.583 4.950 0 40 IJAB O=C1COc2ccc(-c3nn(-c4cc(Cl)cc(Cl)c4)c(=O)c4ccccc34)cc2N1 1384189 WTVXLAPKSCEYKC-UHFFFAOYSA-N 438.270 4.690 0 40 IJAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc(F)c(F)c1 1507373 UBEJMDGKBLWVJB-UHFFFAOYSA-N 442.228 4.945 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc3nnn(Cc4cccc(Br)c4)c(=O)c23)C1 1785005 MPBRCMJVZLUMRG-ZDUSSCGKSA-N 432.387 4.815 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c(C)c1 2211209 RZLJHHPKFJZOCC-MDZDMXLPSA-N 438.578 4.846 0 40 IJAB O=C(CCCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1 2273039 DEYBJHWXYDRNDZ-UHFFFAOYSA-N 429.314 4.634 0 40 IJAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)N1CCC(Cc2ccccc2)CC1 2662858 FQESGZKYWZCPGT-UHFFFAOYSA-N 430.335 4.797 0 40 IJAB Cc1cc(C(F)(F)F)nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 2732234 SVUSMIHHEZXHAL-ZDUSSCGKSA-N 433.463 4.660 0 40 IJAB Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@H](C)C3)sc3c2CCC3)c(C)c1 4554264 RCKWVADTESWWOU-INIZCTEOSA-N 425.598 4.776 0 40 IJAB Nc1c(Br)c(Br)cc2c1-c1ccc(Br)cc1[C@H]2O 4824660 NRQYBHTVCDKLQB-CYBMUJFWSA-N 433.925 4.618 0 40 IJAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 8710278 SXUWXMUMUMTFPF-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 8810674 YITNOJMMUAVDCF-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB COc1cccc(-n2c(/C=C3\C(=O)N(C(C)C)c4ccccc43)nc3ccccc3c2=O)c1 8951221 SIJOGKLPKJQZCQ-JWGURIENSA-N 437.499 4.690 0 40 IJAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 8965994 PYXKEIHCCYAAMS-NDEPHWFRSA-N 449.510 4.913 0 40 IJAB CN(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccccc3)s2)cc1 9062200 BBNPBXXDZXMZCW-UHFFFAOYSA-N 443.532 4.776 0 40 IJAB COc1ccc(CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1OC 9134430 KSYGRTOCCPSYRA-UHFFFAOYSA-N 443.499 4.758 0 40 IJAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Oc2cccc(C)c2)C1=O 9245584 DBELHUMQQHDLKJ-SANMLTNESA-N 443.503 4.583 0 40 IJAB COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccc(OC)cc3)oc3ccccc23)cc1 9413838 VAYQEHQARWBMRN-UHFFFAOYSA-N 430.460 4.884 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1Cl 9507945 JDPJFFHLMLNYAV-UHFFFAOYSA-N 436.961 4.554 0 40 IJAB C[C@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9616466 OEMBYSLIQQHRFU-IBGZPJMESA-N 429.520 4.832 0 40 IJAB Cc1cccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 9904046 SRAIWLSNAZXCPO-UHFFFAOYSA-N 426.563 4.668 0 40 IJAB COc1cc(CN2CCC(Nc3ccc(Br)cc3)CC2)cc(OC)c1OC 10060502 FYRCSTCBCOORQF-UHFFFAOYSA-N 435.362 4.551 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1NS(=O)(=O)c1ccccc1 10334620 DZONJDKUFGJHRI-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB COC(=O)C[C@@H](NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1)c1ccccc1 10737711 GSUCUSZLGRIQDN-JOCHJYFZSA-N 445.544 4.889 0 40 IJAB COc1cc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc(OC)c1Br 10899887 IGFBRHDHQBPTPY-UHFFFAOYSA-N 447.373 4.729 0 40 IJAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 13116923 SGIDDHUNQQKXBL-UHFFFAOYSA-N 428.532 4.799 0 40 IJAB Cc1cccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c1 13141678 WEDNBLANZWQTDF-UHFFFAOYSA-N 432.307 4.651 0 40 IJAB O=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc21 13696275 IIZGEYBVIMKPGB-UHFFFAOYSA-N 432.954 4.546 0 40 IJAB CCOc1cc(CN(CC(=O)N2c3ccccc3C[C@@H]2C)C2CC2)ccc1OC(F)F 16419312 JLBHOBOCXAYYDJ-INIZCTEOSA-N 430.495 4.629 0 40 IJAB CCOC(=O)c1ccoc1CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 17880108 ZQDXJMZIPJEGOD-UHFFFAOYSA-N 432.933 4.583 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)c3cc(C)c(C)s3)cc2)on1 19124780 IJOAVGMEKYFORX-UHFFFAOYSA-N 447.564 4.781 0 40 IJAB Cc1cc(C)c(C)c(SCC(=O)NCC(=O)Nc2ccccc2Br)c1C 19180846 GQKMCQIFKNWDQE-UHFFFAOYSA-N 435.387 4.530 0 40 IJAB O=C(C[C@@H]1C=CCC1)N1CC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373294 AEQLHVPYHNPRIJ-TZIWHRDSSA-N 425.536 4.954 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc(C2CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)CC2)n1 19691236 CCJAEDUIAUBEGX-UHFFFAOYSA-N 445.538 4.783 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCC2)nc2c1CCC(=O)N2CCc1ccccc1 19740948 IIRYKCIVUQFLEQ-QHCPKHFHSA-N 446.595 4.551 0 40 IJAB Cc1ncc(C(=O)Nc2ccccc2)c([C@H]2CCCN2C(=O)CCc2ccc(Cl)cc2)n1 19767275 GVDPEHHNJBRZQC-JOCHJYFZSA-N 448.954 4.987 0 40 IJAB C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20043587 CFWCIBGBKODGNZ-INIZCTEOSA-N 446.931 4.552 0 40 IJAB CC[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 22335092 RRLZZMJCJADZFG-IBGZPJMESA-N 443.396 4.644 0 40 IJAB COc1ccc(CN(C)C(=O)COc2ccc3ccccc3c2Br)cc1F 29760986 KDWHAKLILITOCV-UHFFFAOYSA-N 432.289 4.787 0 40 IJAB CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(I)cc1 34965790 YRIWKIMCELZNKE-LBPRGKRZSA-N 438.334 4.932 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1 35684583 BNFOWEWQMZQUQF-SFHVURJKSA-N 437.887 4.642 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)c(OC)c2)c1[C@@H]1C(=O)Nc2c(Cl)cccc21 36360217 JBKWMWWADCKOAX-GOSISDBHSA-N 440.883 4.531 0 40 IJAB O=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38853334 MILDUQJUPZVTOR-QGZVFWFLSA-N 438.971 4.880 0 40 IJAB Cc1nccn1Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 38855995 VONFDMNNDAAPEN-LJQANCHMSA-N 438.531 4.983 0 40 IJAB CCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccsc2c1=O 57425095 KGMJLNZNUXMMGD-UHFFFAOYSA-N 427.473 4.618 0 40 IJAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(C)Cc1nc(=O)c2ccccc2[nH]1 58173675 RSQYMIUMQUXKCG-QGZVFWFLSA-N 444.560 4.533 0 40 IJAB Cc1ccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccccc2Br)cc1 59502224 CGQPWSOOHQWQTG-UHFFFAOYSA-N 449.304 4.658 0 40 IJAB CCc1ccc(OCC(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c(Br)c1 218867436 USMWVFKEJHKBPW-SFHVURJKSA-N 448.357 4.818 0 40 IJAB CC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220582188 QVHZGWKBSBBWGJ-DHIUTWEWSA-N 430.614 4.752 0 40 IJAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(Cc4ccccc4Cl)C3)n2)c1 222596827 BWFGYIJSJYMQRA-FQEVSTJZSA-N 438.959 4.569 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2N1CC(C)C 223122204 OVGJRQYUYKFKQG-UHFFFAOYSA-N 427.570 4.954 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 223508669 YRIIDVRJZVKTMZ-FQEVSTJZSA-N 446.613 4.532 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1cc(C)cc(C)c1 224197467 FBDIHNHTMIZSBT-UHFFFAOYSA-N 430.548 4.853 0 40 IJAB CCCc1ccc(OCCNC(=O)COc2ccc(Br)cc2Cl)cc1 224263265 KWCFOFLKDPZWHL-UHFFFAOYSA-N 426.738 4.629 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N3c4ccccc4C[C@@H]3C)ccc2C)cc1 224310979 KPYICJXXAIJHCM-IBGZPJMESA-N 434.561 4.720 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224322756 KHKAMDLLMSDPSP-OAQYLSRUSA-N 446.950 4.724 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3ccc(F)cc3)c2)cc1 224341656 IRABWSLIBPGBRM-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CN(Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224432684 JJMRWLNIMPOTLU-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1ccc(Cl)cc1 224672096 VXSPINYMVNTFLS-UHFFFAOYSA-N 432.973 4.536 0 40 IJAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)C1(c2ccccc2)CCCC1 225095287 WUYSZGYPWLCVNN-UHFFFAOYSA-N 440.341 4.970 0 40 IJAB Cc1cc(N(C)C)nc([C@]2(C)CCCN(C(=O)C(c3ccccc3)c3ccccc3)C2)n1 257215784 CRQNNCZVQJYNEP-HHHXNRCGSA-N 428.580 4.563 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3ccc4ccccc4n3)C2)o1 257317632 VKOQSESINKKECJ-FQEVSTJZSA-N 427.504 4.842 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 257324550 WPFLVWBJBLUQBA-SFHVURJKSA-N 439.494 4.760 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2c(F)cccc2F)ccc1Cl 408547817 NIYVDUMTJFWKRD-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1 408550165 AQJQLYNVVBPRMR-OAQYLSRUSA-N 428.598 4.522 0 40 IJAB CCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1C 408616780 AZCRVHKLMLAXAK-UHFFFAOYSA-N 438.549 4.515 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)cc(Cl)c1)c1cccc(Cl)c1 408679777 LHEUXCCBRMFUSM-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(CCCc2ccc(OC)c(C)c2)o1 409013997 LMVNCDZSYBKELV-UHFFFAOYSA-N 425.554 4.855 0 40 IJAB COc1cccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c1OC(C)C 409017817 GBNLBVLGTCRXMU-ZHZULCJRSA-N 427.522 4.906 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(CC(N)=O)c12 409126125 AVGGVGKCFGWXRW-NVMNQCDNSA-N 439.924 4.583 0 40 IJAB O=C(N[C@H](Cc1ccccc1Cl)c1ccccc1)c1cccc(C(=O)N2CCCC2)n1 1519539668 UEKPCWDDTBTBCN-HSZRJFAPSA-N 433.939 4.685 0 40 IJAB COc1ccc(-c2[nH]c(-c3cccn3Cc3ccco3)nc2-c2oc(C)cc(=O)c2O)cc1 1547208934 MEVGXVNDCUPURC-UHFFFAOYSA-N 443.459 4.829 0 40 IJAB O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccco1 678779 BGIHUZOIROVLLX-UHFFFAOYSA-N 430.201 4.945 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2 1346150 WCWJYIBCTYDKHB-UHFFFAOYSA-N 442.500 4.665 0 40 IJAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccc(C)cc1 1359240 GWEPOYLJYXPCQA-UHFFFAOYSA-N 426.516 4.996 0 40 IJAB CCOC(=O)c1csc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)n1 1415683 DMWHNFIULXJSOA-UHFFFAOYSA-N 446.248 4.954 0 40 IJAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)C(=O)N32)c1 2157390 JAGMHCWWFUEGMY-ZCYQVOJMSA-N 437.499 4.655 0 40 IJAB biogenic COc1ccc(-n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 2295128 ZIMUSFASYQXDDH-UHFFFAOYSA-N 441.535 4.785 0 40 IJAB Cc1ccc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1 3254962 IMNSVWXPGJPJQU-UHFFFAOYSA-N 437.542 4.732 0 40 IJAB O=c1c2ccccc2n2c(SCCOc3ccc(Cl)cc3)nnc2n1-c1ccccc1 3293301 BPTDBQFUEZLGEZ-UHFFFAOYSA-N 448.935 4.858 0 40 IJAB O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccccc1I 4119287 IHVZDDLTAPBCJU-UHFFFAOYSA-N 441.681 4.715 0 40 IJAB CCCc1cc(=O)oc2c(C)c(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc12 5271522 HQWWAKOVZTWMCU-UHFFFAOYSA-N 429.513 4.606 0 40 IJAB Cc1cccc(N2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@H]2C)c1 8687853 FANPYBKYEYLWDK-GJZUVCINSA-N 441.575 4.594 0 40 IJAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)sc2c1 8904311 PPRPPIZVZPKHEM-UHFFFAOYSA-N 440.333 4.517 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)c2ccccc2O3)cc1 8961126 NDDVLNYYZBGPBX-UHFFFAOYSA-N 438.505 4.659 0 40 IJAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)sc2c1CCCC2 9063047 UWQIENNXUSASCP-UHFFFAOYSA-N 440.609 4.963 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)NCc1ccco1 9126344 FNFQFAZNINPSOO-VKAVYKQESA-N 442.471 4.771 0 40 IJAB COc1ccc2nc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)[nH]c2c1 9126688 DFSABOQAEMNXHR-KRWDZBQOSA-N 438.534 4.696 0 40 IJAB CCOc1ccc(N2C(=O)CN(c3cccc(C)c3C)C(=O)[C@@H]2c2ccc(OC)cc2)cc1 9130066 OIHVAYVGZFNVSN-SANMLTNESA-N 444.531 4.832 0 40 IJAB O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2-c2nc3ccccc3s2)CC1 9506884 LDFVZBXKNJJPTP-UHFFFAOYSA-N 427.529 4.562 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9640125 GCKYPEZFLZFQIO-INIZCTEOSA-N 435.534 4.596 0 40 IJAB Cc1cccc(NC(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9746193 KEBIUTYHBVZLKZ-QFIPXVFZSA-N 443.613 4.675 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1CCC(c2nc3ccccc3s2)CC1 9954674 RRGXJDYJOVZEJY-UHFFFAOYSA-N 441.607 4.641 0 40 IJAB CCOc1cccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12 10219049 AMKXPDBIPNZULN-UHFFFAOYSA-N 438.958 4.541 0 40 IJAB Cc1ccc(C(=O)NCCc2ccc(Br)s2)cc1NC(=O)c1ccco1 10500396 HGYDSZXXSWMGNU-UHFFFAOYSA-N 433.327 4.637 0 40 IJAB O=C(CSc1nc(CC2CCCC2)n[nH]1)N[C@H](c1ccc(F)cc1)c1cccs1 11886224 CORRKBXMZLGAJO-HXUWFJFHSA-N 430.574 4.736 0 40 IJAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(C(F)(F)F)c3)nc12 12140976 WAVDFYPYASPFNP-UHFFFAOYSA-N 437.487 4.922 0 40 IJAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1 12476208 HDBIUBZZAAAIIB-XMMPIXPASA-N 440.609 4.871 0 40 IJAB COc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OC)cc32)cc1 12485253 IRUGIJNQODLIAS-UHFFFAOYSA-N 436.309 4.900 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1(c2ccccc2F)CCCC1 12589140 GJRHRMFPRGTFIM-UHFFFAOYSA-N 444.572 4.841 0 40 IJAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12679791 JOJCDYQRASWFAR-UHFFFAOYSA-N 449.788 4.561 0 40 IJAB Cc1noc(C(C)C)c1C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 12797016 SQBQHKXQVMSULV-UHFFFAOYSA-N 449.916 4.519 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cc(Cl)ccc1Cl 12801456 DZJRAXCRCJPRBO-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB COc1cccc([C@H](CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)N2CCCC2)c1 12845834 CXPPBZJVKWOMGP-QFIPXVFZSA-N 439.556 4.609 0 40 IJAB CC[C@@H](C)c1ccc([C@H](NC(=O)Cn2ncc3ccccc3c2=O)c2cccs2)cc1 13007049 PZEWIQHLCJZUBV-OSPHWJPCSA-N 431.561 4.877 0 40 IJAB CCOc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 13284030 VSYNUKVKSMDEAO-UHFFFAOYSA-N 437.443 4.900 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2CC)cc1 13871654 QLNHBKCMOYOULY-MSOLQXFVSA-N 438.597 4.970 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)CCC(=O)N5)o3)cc2C1 14141893 UOTMTNMRWSIPBH-GFCCVEGCSA-N 439.562 4.783 0 40 IJAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(OCc2ccccc2)c1 16750167 DAOAYHFZHPTSAH-XMMPIXPASA-N 441.483 4.564 0 40 IJAB CCn1ncc(Br)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 17099461 XUMVHTZBPCSWJR-UHFFFAOYSA-N 435.391 4.842 0 40 IJAB CCCOc1ccc([C@@H](C)NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1OCCC 18108815 VLFUWHRPWORCQQ-OPAMFIHVSA-N 442.581 4.945 0 40 IJAB CCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19502681 MHVMGFCBUYMLHE-IZZNHLLZSA-N 448.607 4.552 0 40 IJAB COCc1cc(CN2CC[C@@H](c3ccc4c(NC(C)C)n[nH]c4n3)C2)ccc1OC(C)C 19705094 ZZOBZRHRFLLVPB-LJQANCHMSA-N 437.588 4.701 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CCc2ccc(F)cc2)ncc1C(=O)Nc1ccccc1 19755792 SSSHKZMLQQKKSX-HSZRJFAPSA-N 446.526 4.863 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 20453160 PCHLQOKATDZDMR-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(Br)c4)cc3n2)cc1 20610231 WEUDANQXPCIFSH-UHFFFAOYSA-N 437.297 4.834 0 40 IJAB Cc1ccc2nc(N(CCN3CCOCC3)C(=O)Cc3cccc4ccccc34)sc2c1 20743060 VIILBQRLTSKCNZ-UHFFFAOYSA-N 445.588 4.666 0 40 IJAB CCc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 22347127 WSAVLDDTPMFXST-VWLOTQADSA-N 448.588 4.638 0 40 IJAB O=C(COc1ccc2ccccc2c1)NC[C@H](c1ccco1)N1CCc2ccccc2C1 22907079 PCXJKQAYTQOWHJ-RUZDIDTESA-N 426.516 4.727 0 40 IJAB Cc1nc(C2(NC(=O)c3cc(-c4ccco4)nc4c3cnn4C(C)C)CCCCC2)no1 23508591 JRGLJBNKWOWQPJ-UHFFFAOYSA-N 434.500 4.553 0 40 IJAB COc1cc(CCC2CCN(C(=O)CCc3cnn(-c4ccccc4)c3)CC2)cc(OC)c1 24763044 FIMYBTVABULKEU-UHFFFAOYSA-N 447.579 4.694 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 26110983 KDTOJMGTTHOPGB-UHFFFAOYSA-N 433.788 4.607 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(F)cc3)c2C)cc1 30853969 GWZLSXXIMHWTJI-KRWDZBQOSA-N 426.513 4.734 0 40 IJAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](C(=O)C(F)(F)F)C[C@]4(C)[C@H]3CC[C@]12C 31637164 DEMBSTKGTUKIOV-KKVXAODNSA-N 428.491 4.887 0 40 IJAB CCc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)cc1 33249336 RADAKOHAEBUYIX-UHFFFAOYSA-N 442.968 4.910 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1Cl 33773243 RBYKCQBNQGXMTA-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccccc2)c1 35289121 YGPIFHCRKLSJCX-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(CN2C(=O)CSC2=O)c1 40050032 YYNBIHAVTHZHQF-UHFFFAOYSA-N 443.937 4.911 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1 44904796 ZCWUAMCJDDFOOZ-JOCHJYFZSA-N 430.614 4.753 0 40 IJAB C[C@H]1CCCN(Cc2ccc(CNC(=O)CCCc3nc(-c4ccccc4)no3)cc2)C1 48300068 XHHLRVGIBXPROM-FQEVSTJZSA-N 432.568 4.608 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@@H](c1nnnn1-c1cccc(C)c1)N1CCCCC1 57301772 WZXJOVMWSXKLNZ-IBGZPJMESA-N 432.355 4.861 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](NCC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1 57338466 NDDMPTKTGCGVJG-AREMUKBSSA-N 445.563 4.919 0 40 IJAB COc1ccc([C@@H](C)NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)cc1 57487322 FAESNCCFAAMHQP-OAHLLOKOSA-N 436.899 4.745 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N2CCCc3ccccc32)nc2ccsc2c1=O 67209016 RWFMABQJTIULRB-UHFFFAOYSA-N 447.585 4.827 0 40 IJAB COC(C)(C)C(=O)N1CCCCC[C@H]1Cc1c(C(=O)NC(C)C)sc2ccccc12 72370709 ZNGPBCMXPABQET-KRWDZBQOSA-N 430.614 4.778 0 40 IJAB Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)n1 72374998 YJHOEBHVVJJPHW-FQEVSTJZSA-N 440.551 4.744 0 40 IJAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1Cl 89643343 TVWRRBRPEAFQQR-XMMPIXPASA-N 435.955 4.856 0 40 IJAB COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1oc(CSc2ccccc2)cc(=O)c1O 95478324 HDJPOAXVUQQLIT-MRXNPFEDSA-N 446.908 4.692 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(CNC(N)=O)cc2)cc1C 95997191 LKHLSNLCXFCBEQ-UHFFFAOYSA-N 425.536 4.937 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccc(Cl)cc1 102404954 UUHHEGJABMVQJV-PYTWLRIVSA-N 445.924 4.625 0 40 IJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc(Br)ccc2Cl)C1 103109183 LWFYSWSZUZTMNJ-ORAYPTAESA-N 428.754 4.687 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 219554658 DDCDXCMZWXDUTL-OAHLLOKOSA-N 444.329 4.542 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 222386368 WGWPAEAGZZDTCS-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222439642 LALOTIQGBKULRR-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 222495474 NYDSCNSNJIRWFF-VGSWGCGISA-N 430.976 4.613 0 40 IJAB CN(c1cccc(C(=O)Nc2cccc(Br)c2)c1)S(=O)(=O)c1ccccc1 222527303 FEOWGHMEMAYXIB-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 222656040 UUOJWRNGNQVNBI-HXUWFJFHSA-N 437.367 4.704 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1 223133417 DYJHNMUTWGBTFL-DEOSSOPVSA-N 449.982 4.647 0 40 IJAB CC(=O)N(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 223272570 SNRNTIVFUYHWPD-UHFFFAOYSA-N 430.913 4.916 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1C 223432781 SYVVOWNVPGCREF-QGZVFWFLSA-N 434.989 4.541 0 40 IJAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223528664 YTNGXOHWJVVHQZ-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1 223750092 LGTPGSFXHUAQPD-BJKOFHAPSA-N 441.560 4.761 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 223817541 ZCSQUZFYXDLGSE-OAQYLSRUSA-N 434.939 4.582 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1 223969363 JQUMIBVUCBOAJY-FCHUYYIVSA-N 433.581 4.774 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1c1ccc2c(c1)OCO2 224034359 ANEZXDKQBHZPCR-ZEQRLZLVSA-N 440.528 4.778 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1 224039959 HVYGCAUYPNLHAC-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl)c1ccc(F)cc1 224235284 RCDIUTHGPMLFCE-HNNXBMFYSA-N 446.931 4.795 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 225210541 ILFIPYXMFLUZFK-CVEARBPZSA-N 436.980 4.903 0 40 IJAB S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCCCCC2)cc(N2CCCC2)n1 225933538 VZUOTLXWYLWQMJ-UHFFFAOYSA-N 445.036 4.597 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)N1CCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257343844 ZUQGNZSUXGACGO-HXUWFJFHSA-N 432.854 4.940 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccccc1F 408558373 RADBMYHTSWCSRU-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 408706460 WGKBBPJZCGHTKN-UUOWRZLLSA-N 432.520 4.982 0 40 IJAB CCC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)CC1 408709576 UIGVJSIGHHQYDT-UHFFFAOYSA-N 449.595 4.666 0 40 IJAB COc1cc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)ccc1OC(C)=O 408990778 LZFURYYJIXIKIL-NTEUORMPSA-N 427.865 4.833 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C1=O 409014360 OZMDQBCENRWMGV-ATARQRRYSA-N 441.933 4.514 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1C 409176893 AESFTFXRZYMBMY-GIJQJNRQSA-N 430.913 4.640 0 40 IJAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409236012 DYLKUYJNUYRIAK-GZTJUZNOSA-N 449.732 4.984 0 40 IJAB Cc1cccc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409252261 WYHDEZBOMNDQOO-FQEVSTJZSA-N 436.577 4.914 0 40 IJAB Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1C 409252462 XWSSREPSRVQYQE-FQEVSTJZSA-N 436.577 4.914 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2C)cc1C 409411965 OOKOLKDCNHWARN-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB Cc1[nH]nc(NC(=O)c2ccc3c(c2)OCCCO3)c1-c1cccc(Br)c1 1630812626 PKUHCNOIXZLXFJ-UHFFFAOYSA-N 428.286 4.561 0 40 IJAB Cc1ccc(C)c(/N=c2\scc(-c3ccc(F)cc3)n2CCCN2CCOCC2)c1 623436 ADBADTFGQHOLAY-LCUIJRPUSA-N 425.573 4.927 0 40 IJAB CC[C@H]1CCc2nc3sc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)c(N)c3cc2C1 661953 KXFQWCBFAWGZPL-LBPRGKRZSA-N 441.553 4.672 0 40 IJAB Cc1ccccc1OCC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 1264376 XHXIPSBDBSRGCM-UHFFFAOYSA-N 437.487 4.506 0 40 IJAB COc1cccc(C(=O)CSc2nnc3n(Cc4ccccc4)c4ccccc4n23)c1 1364914 HLJDHDFIRIGVEP-UHFFFAOYSA-N 428.517 4.716 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1 1448166 MPIXRNVUYONTMX-UHFFFAOYSA-N 430.412 4.725 0 40 IJAB biogenic CC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 1785014 UYJYFVLOMMNLMR-QGZVFWFLSA-N 439.581 4.618 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2215571 FNXDNSGHGPRESQ-LMKMVOKYSA-N 441.572 4.582 0 40 IJAB COc1ccc(NC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)cc1 2319585 QRFFKWMOVMREAY-UHFFFAOYSA-N 441.466 4.615 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C)cc2)cc1 2414718 ZBRJZYKCUWLONF-XMMPIXPASA-N 425.484 4.898 0 40 IJAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccccc1C(=O)c1ccccc1 3250483 MGURWXIXFLKGHM-UHFFFAOYSA-N 444.512 4.642 0 40 IJAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)NC1=S 3662839 JEDJWGLBAIESET-WQRHYEAKSA-N 448.947 4.924 0 40 IJAB CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 4214827 WMVSIGOLIQMRHF-UHFFFAOYSA-N 430.951 4.564 0 40 IJAB in-man CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(F)cc2)cc1 8595783 VGHIMCGNYSTFGE-QFIPXVFZSA-N 431.423 4.735 0 40 IJAB CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H](C)Oc1ccc(Br)cc1 8612339 YNEQGXWLMHMVCX-OAHLLOKOSA-N 444.329 4.704 0 40 IJAB CCOc1cccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 8845716 WZYZAVOCOFEUAZ-RUZDIDTESA-N 440.503 4.630 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1Cl 8961332 HFEDHLHBIICIEC-UHFFFAOYSA-N 444.896 4.816 0 40 IJAB Cn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1ccccc1 9056465 RJXPXWXDJBLCMO-UHFFFAOYSA-N 436.537 4.645 0 40 IJAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1 9111715 QWPFYFIJHSVAKD-ZDUSSCGKSA-N 448.379 4.739 0 40 IJAB O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc(F)cc1 9118420 JEMBWZZKNKXWBN-UHFFFAOYSA-N 439.556 4.914 0 40 IJAB COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]32C)cc1 9137048 MVXQDENMQVYYIK-SGIRGMQISA-N 448.906 4.790 0 40 IJAB Cc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c2c1 9430851 MDQLGNVLHHKPES-UHFFFAOYSA-N 448.544 4.743 0 40 IJAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N[C@@H](C)c4ccc5c(c4)OCO5)c23)C1 9442721 BLQVONITUXHIAM-STQMWFEESA-N 441.578 4.514 0 40 IJAB CN(C)S(=O)(=O)c1cccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)c1 9580887 CPCWSQZZSPIARS-UHFFFAOYSA-N 443.532 4.537 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)CC1 9669708 IFDCOXCFELMEHF-UHFFFAOYSA-N 425.488 4.986 0 40 IJAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1 11323411 WGBCPWGUNXBGRR-GFCCVEGCSA-N 449.349 4.685 0 40 IJAB Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12 12296380 PIRGTIQAZVTIKZ-UHFFFAOYSA-N 432.520 4.661 0 40 IJAB biogenic Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC3CCN(C(C)C)CC3)cc12 12744560 WWBVVMAEJLNOHO-UHFFFAOYSA-N 431.005 4.711 0 40 IJAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c2ccccc2n1 12933842 WNXNOPLCNZAIKO-UHFFFAOYSA-N 445.544 4.616 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4c5ccccc5C[C@H]4C)o3)cc2C1 13116228 JWBJNJSTDGWOGK-UONOGXRCSA-N 425.579 4.993 0 40 IJAB CC(C)(C)c1ccc(OCc2nnc(SCCOc3cccc(Cl)c3)n2N)cc1 13139567 WULHGGICTDUXMZ-UHFFFAOYSA-N 432.977 4.693 0 40 IJAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1cccc(Cl)c1)[C@H]3c1ccccc1 13540749 QTNYXYXSXJMQJH-LJQANCHMSA-N 428.883 4.866 0 40 IJAB COc1ccc2c(C)c(CCC(=O)NCCc3ccc(Cl)cc3Cl)c(=O)oc2c1 13720190 KRLRQCQGAXOHJJ-UHFFFAOYSA-N 434.319 4.708 0 40 IJAB CC(C)CN1CCn2c(nc3cc(NC(=O)c4cccc(Br)c4)ccc32)C1 13723322 LABIDAVWKCRXJY-UHFFFAOYSA-N 427.346 4.523 0 40 IJAB CN(Cc1ccc(Br)s1)Cn1nc(-c2ccccc2F)n(C)c1=S 14242298 RCXKBAPAUSRPIL-UHFFFAOYSA-N 427.368 4.671 0 40 IJAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 14371166 ZTNVDDDUFJCFGA-UHFFFAOYSA-N 433.411 4.536 0 40 IJAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)c2ccc3c(c2)OCO3)cc1 14608005 RBFJYXBCHFBOJR-QHCPKHFHSA-N 427.460 4.774 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 14861944 WNPHJLDXVLZQHR-UHFFFAOYSA-N 425.897 4.539 0 40 IJAB CCCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccco3)nc2s1 15731974 BLTKHFSWNMAZNQ-UHFFFAOYSA-N 440.550 4.631 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 16085216 CTZKWKLMWMGPCN-UHFFFAOYSA-N 442.151 4.559 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(Cl)c2)C12CCCCC2 20737561 SEGPKXIZWUQBQH-NRFANRHFSA-N 426.944 4.867 0 40 IJAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1ccc2c(c1)OCCCO2 23532317 CAMOIRLWGUKZCY-UHFFFAOYSA-N 437.323 4.646 0 40 IJAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1 24876650 CYHMJFMMCWUZKA-MRXNPFEDSA-N 444.457 4.583 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3nnc(C4CCCCC4)s3)CCCC2)c1 29056385 DZEJOJIHJQUTTO-UHFFFAOYSA-N 447.626 4.928 0 40 IJAB Cc1ccc2nc(COc3ccc(NC(=O)Nc4ccc(C)c(C)c4)cc3)cc(=O)n2c1 33068175 FZRATRCFAKLBNU-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB Oc1nc(SCc2c(F)cccc2Cl)nc2c1CN(Cc1ccc(F)cc1)CC2 33287253 QAZXFPFZGFENRQ-UHFFFAOYSA-N 433.911 4.964 0 40 IJAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1=O 37185741 SGGLHCIGQDZJHU-HOJAQTOUSA-N 433.577 4.612 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1 40040078 WTWCOLGKVSJQJP-FQEVSTJZSA-N 439.581 4.617 0 40 IJAB O=C(Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1)NCC(F)(F)F 44035874 PTHARSYGRDVOJM-UHFFFAOYSA-N 440.421 4.784 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1Cl 57316845 UJCKCNRTWQETPD-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB Cc1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)cc1C 57426318 VVUHCXVCESHHOF-UHFFFAOYSA-N 441.622 4.664 0 40 IJAB CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(C(=O)c2cc3cc(OC)ccc3nc2C)c2ccccc21 58292274 ZDFSZARWODGXDG-HKARXFIJSA-N 445.563 4.989 0 40 IJAB Cc1ccc([C@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 102720207 PRWRJGNDJHHWEO-PZUNEJSGSA-N 426.516 4.971 0 40 IJAB NC(=O)Nc1ccc(Cl)c(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 105842195 FVCXXMLOYSIBET-TYGXQLQZSA-N 440.769 4.893 0 40 IJAB CN(c1ccc(Cl)c(C(=O)Nc2ccccc2Oc2ccccc2)c1)S(C)(=O)=O 222498468 DOICBMWFBONSPO-UHFFFAOYSA-N 430.913 4.780 0 40 IJAB CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222760614 XTNULABRTOYEMN-QZTJIDSGSA-N 432.318 4.846 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223194885 GWCWARCDHYBOLH-GOSISDBHSA-N 427.759 4.743 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc32)cc1 223375418 FGOOZCZOJPPOSW-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 223708197 PMNQPWJJLKIYOM-QHCPKHFHSA-N 438.612 4.755 0 40 IJAB Cc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223811688 UMIIOIQFVSFRFM-QFIPXVFZSA-N 436.596 4.939 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224097606 RAIBTDGSOJYERN-IBGZPJMESA-N 430.976 4.689 0 40 IJAB Cc1ccc(OCCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1Cl 224168277 GFCONUXRMFBTTN-UHFFFAOYSA-N 439.358 4.848 0 40 IJAB Cc1cc(C(=O)NCCSC2CCCCC2)ccc1N(C)S(=O)(=O)c1ccccc1 224193757 HVRDIRSJAYMEEE-UHFFFAOYSA-N 446.638 4.616 0 40 IJAB COc1ccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224475369 LRXOEHKIWWDGMD-FQEVSTJZSA-N 442.625 4.508 0 40 IJAB CC(C)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 224485947 ZVWCCPVWWIADJC-UHFFFAOYSA-N 436.577 4.907 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3F)c(Cl)c2)cc1 224499336 RTWJXGYTUMPEKI-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB O=C(CSCc1ccc(Br)cc1)NCc1cccc(CN2CCCC2)c1 224592512 BORVDTHZASTYCQ-UHFFFAOYSA-N 433.415 4.595 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225119721 HNGKHKNJAMDHQE-UXHICEINSA-N 445.003 4.976 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 225243902 AHZWRLAEMBAJEZ-JOCHJYFZSA-N 430.976 4.669 0 40 IJAB Cc1ccccc1OCCNc1ncc(C(=O)O)c(COc2cc(C)c(Cl)c(C)c2)n1 257236383 HBYHICWYFVDUJE-UHFFFAOYSA-N 441.915 4.823 0 40 IJAB Cc1cccc2nc(C(=O)N3CCC[C@H](c4ncc(Cc5ccc(Cl)cc5)o4)C3)cn12 257260786 LEIJVJVEVQNMCV-SFHVURJKSA-N 434.927 4.895 0 40 IJAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 257270235 MTGUSBBOEUWORZ-OAQYLSRUSA-N 439.519 4.534 0 40 IJAB CC1(C)Cc2cc(CN3CCC[C@H](c4n[nH]cc4C(=O)N4CCCCCC4)C3)ccc2O1 257325658 WTVJOWHRJUKAHP-FQEVSTJZSA-N 436.600 4.519 0 40 IJAB COc1ccc(CCN2CCc3nc([C@@H]4CCCN4C4CCCCC4)ccc3C2=O)cc1 257325932 WVBXKFUCRROKCX-SANMLTNESA-N 433.596 4.801 0 40 IJAB COc1cccc2ccc(CN3CCO[C@@H](c4ccc(Nc5ncccc5C)cn4)C3)nc12 257344914 ZZEBCUUYFQUWLD-XMMPIXPASA-N 441.535 4.659 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1 408663889 IAZQSXJRQCHWKH-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)cc1 409180214 XDGWHPZJJNLTBL-GZTJUZNOSA-N 445.338 4.687 0 40 IJAB CC(C)N1Cc2c(-c3ccccc3)ncn2[C@@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1 585107112 PPFUQULMNQBXOE-AREMUKBSSA-N 432.543 4.545 0 40 IJAB COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc23)cc1 869932 KQWNMZHJISSTTD-UHFFFAOYSA-N 447.491 4.953 0 40 IJAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 873456 AKSBETBEZUIVCX-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3)cc12 914716 YJFPJBYEJXMFJQ-UHFFFAOYSA-N 438.574 4.598 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)oc2c1 1106396 FSZCXKZMWHJKRE-UHFFFAOYSA-N 439.427 4.812 0 40 IJAB O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)N(C1CCCCC1)C1CCCCC1 1380811 DDESCXKAEHYYNY-UHFFFAOYSA-N 441.595 4.701 0 40 IJAB Cc1cc(C)cc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)c1 1785673 YUKXRHRXDCIOSZ-UHFFFAOYSA-N 444.560 4.695 0 40 IJAB CCc1cccc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)c1 2257146 SGFPHLDFELGZGD-UHFFFAOYSA-N 435.531 4.957 0 40 IJAB CCc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)cc1 2797014 INTZVXSMSDSDLI-UHFFFAOYSA-N 436.475 4.865 0 40 IJAB COC(=O)[C@H](CCSC)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 3202787 JLRUCXVDXPRLRJ-IBGZPJMESA-N 429.648 4.630 0 40 IJAB O=C(Nc1ccc(Cl)cc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3241484 WURHQTFTDMLROY-UHFFFAOYSA-N 445.343 4.950 0 40 IJAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(OC)cc2OC)c1CC 3279393 KETBSRAMMHYXAJ-UHFFFAOYSA-N 436.508 4.562 0 40 IJAB COc1ccc(Cn2c([C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)nc3ccccc32)cc1 8710251 KGGJYOZIXDNKMK-LJQANCHMSA-N 427.504 4.622 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCCC3)cc21 9119222 YRVDRPGYNYPIMB-UHFFFAOYSA-N 442.556 4.546 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)S2 9197949 FPQNFHPMKJNBHB-MOPGFXCFSA-N 427.961 4.509 0 40 IJAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc2cc(C)ccc2[nH]1 9198909 OJCFIMQCEVUXRK-UHFFFAOYSA-N 427.555 4.514 0 40 IJAB COc1ccc(-c2nsc(SCC(=O)Nc3nc4ccc(C)cc4s3)n2)cc1 9404047 DUXKDXNQZHSWPT-UHFFFAOYSA-N 428.564 4.863 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c1 9417422 KPTHZWBIXLYMGA-ZGBFETHSSA-N 443.927 4.895 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cccc(OCc2ccccc2)c1 9444229 VXYITRWWTJZDME-XMMPIXPASA-N 444.556 4.759 0 40 IJAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3csc(-c4ccc(C)cc4)n3)C2=O)cc1 9766345 XTJDMKUINNPVKU-DEOSSOPVSA-N 435.549 4.570 0 40 IJAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)c1 9970963 QQNWLSIDOHGFON-UHFFFAOYSA-N 449.561 4.841 0 40 IJAB C[C@@H]1C[C@@H](N(c2ccccc2)S(C)(=O)=O)c2ccccc2N1C(=O)c1ccc(F)cc1 10153333 HFOMTDYCRKAJQO-UZUQRXQVSA-N 438.524 4.772 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(Cl)c1)N(CCCN(C)C)C3=O 10233081 CLLRQVWFRWABCS-HXUWFJFHSA-N 445.346 4.905 0 40 IJAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1cccc(I)c1 11430399 YSZVGOOXKMUONF-UHFFFAOYSA-N 436.224 4.657 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)Cc3cccc(F)c3)C1)N2 12181858 AMADGDHRHUWKDU-NZSAHSFTSA-N 448.533 4.791 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 12196675 NZBTVZASNQQZPX-DHLKQENFSA-N 444.487 4.733 0 40 IJAB O=C(CCS[C@@H]1CCc2ccccc2NC1=O)NCCc1c[nH]c2ccc(Cl)cc12 12406603 CXXYLLLDAYYEEL-OAQYLSRUSA-N 441.984 4.557 0 40 IJAB Cc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3cc(=O)c4ccccc4o3)n2)cc1 12441963 JEZYRDRCCUPQSN-UHFFFAOYSA-N 442.500 4.971 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)c1 12623342 QHFCOQCDHYWXLB-XMMPIXPASA-N 427.456 4.947 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 12636895 ZLEAYDMHMDJDHK-OAQYLSRUSA-N 438.553 4.585 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)Cc3csc(-c4ccsc4)n3)CC2)cc1 12741925 JXSUTASZCWRNME-UHFFFAOYSA-N 426.563 4.544 0 40 IJAB O=C(Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1F 12857292 STEZTASAQMUMKV-UHFFFAOYSA-N 437.902 4.694 0 40 IJAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(SCc2cscn2)cc1 12910257 IRTDQJFSUYBEQF-UHFFFAOYSA-N 426.563 4.869 0 40 IJAB CC(C)(C)c1ccc(-c2nnc3sc(SCC(=O)N4CCCCCC4)nn23)cc1 13147783 BHVQDCRYGXPKGL-UHFFFAOYSA-N 429.615 4.645 0 40 IJAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cc(OC)c(Cl)cc2OC)CC1=O 13150057 FSDLJFJLUBFQJO-HUUCEWRRSA-N 430.932 4.862 0 40 IJAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 14399949 NBLKTHBOYFUVQQ-UHFFFAOYSA-N 442.512 4.733 0 40 IJAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)cc1 15783475 FFQVCUZIAUWFCL-JOCHJYFZSA-N 440.528 4.698 0 40 IJAB O=C(c1ccccn1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 15972868 WAAAXVMBZZKAGF-ONJIFJTESA-N 443.934 4.643 0 40 IJAB CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccc1C(F)(F)F 15982215 PVDITRWUXSZDKG-UHFFFAOYSA-N 426.398 4.986 0 40 IJAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ncccc1O 17098737 YKTLPMLBPBWVJR-VMPITWQZSA-N 434.304 4.880 0 40 IJAB CCCN1CCN(Cc2ccccn2)C[C@@H](Cc2ccccc2-c2ccccc2OC)C1=O 19503246 WVPHFFXFBQIMPK-HSZRJFAPSA-N 443.591 4.670 0 40 IJAB CNc1cc([C@@H]2CCCN(C(=O)c3oc4c(F)cccc4c3C)C2)nc(-c2ccncc2)n1 19565789 LCLHEVUCDOFNJI-QGZVFWFLSA-N 445.498 4.794 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 19633119 BVAUZRBUUUISNJ-UHFFFAOYSA-N 441.270 4.812 0 40 IJAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1 19689423 PHALZZPECQFLSZ-QHCPKHFHSA-N 443.526 4.736 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)Cc3ccc(OC)c(OC)c3)c2)cc1 19691382 VZNXZOZFZCWHBL-XMMPIXPASA-N 446.547 4.989 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2cn(C)c3ccccc23)CCO1 19697590 JUGHEIMBHXNKDV-NRFANRHFSA-N 433.577 4.668 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCCN(CCc5ccccc5)C4)ccc23)n1 19742873 QBDCBTUXBDMGPI-OAQYLSRUSA-N 426.568 4.696 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 20043252 RBOFTWGYQCWMAC-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cccc(C)c1C)S2 20445829 OERDQORNCQQOCY-WOJBJXKFSA-N 441.988 4.899 0 40 IJAB Cc1cc(C)c(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(C)c1 22394966 VFNMMPAZEBATIJ-LJQANCHMSA-N 430.614 4.553 0 40 IJAB Cc1cc(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(C)n1C[C@@H]1CCCO1 23564242 JUIHKDCZMCJGTF-SFHVURJKSA-N 440.565 4.642 0 40 IJAB CCCCc1noc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 24978186 YLNXIEUEJOQOTI-UHFFFAOYSA-N 435.509 4.681 0 40 IJAB O=C(Nc1ccccn1)c1nc(SCc2ccc(Cl)cc2)ncc1Br 28291956 MQRICWWMIRSVGE-UHFFFAOYSA-N 435.734 4.832 0 40 IJAB C[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(F)cc1 30753392 UVAQQVXAYMWLSU-ZDUSSCGKSA-N 447.359 4.556 0 40 IJAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(SCc2cn3ccccc3n2)cc1 32350814 OBUZTRKPWMVHBI-FQEVSTJZSA-N 445.544 4.539 0 40 IJAB O=C1N/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccccc1 33286732 WRQTVVJNAYOXOF-UCQKPKSFSA-N 425.463 4.922 0 40 IJAB CCOC(=O)c1cc2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc2s1 36398452 MHTXPCOVRFQMLJ-UHFFFAOYSA-N 439.468 4.838 0 40 IJAB CCOc1ccc(-c2csc(-c3nnn(-c4cc(Cl)ccc4OC)c3N)n2)cc1 38486705 PNXJHEXQBSBRGN-UHFFFAOYSA-N 427.917 4.701 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)c(OC)c1 57316093 ZTXIVDMKLRDBPV-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1sc2ncccc2c1N 64370093 XYYCVVUKGQOGEK-UHFFFAOYSA-N 444.973 4.541 0 40 IJAB COc1cc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCCC2)c(OC)c2c1OCO2 85412406 VLVLMJJTAUIGHF-HXUWFJFHSA-N 445.541 4.704 0 40 IJAB C[C@@H](Cc1nc(-c2ccccc2)no1)NC(=O)CCCSc1nc2ccccc2s1 89904307 BAHMWNMOKJZLSA-HNNXBMFYSA-N 438.578 4.966 0 40 IJAB CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H]3c2ccc(C(=O)O)cc2)cc1 101167959 OWDQMNLNGYEENV-QHCPKHFHSA-N 438.487 4.766 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)CCCC2 223112053 JYZZJBDMTVGCRJ-XMMPIXPASA-N 440.609 4.621 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc2c3c(cccc13)CC2 223462317 SJAUSVGOUKRBHD-UHFFFAOYSA-N 442.540 4.772 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1C 223820113 CHUYEFCLPRABAJ-LJQANCHMSA-N 426.988 4.975 0 40 IJAB CN(c1cccc(C(=O)Nc2ccc(F)cc2F)c1)S(=O)(=O)c1ccc(Cl)cc1 224271130 HSFCXMGWEHBZFV-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB C[C@H](NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl)c1ccccc1 224328850 XRFNVJISXQITNB-INIZCTEOSA-N 428.941 4.656 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 224363573 JJDJNAIQDIUBKB-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1 224427297 KYYKDGMVYNGEGU-PKTZIBPZSA-N 429.524 4.643 0 40 IJAB CCN(Cc1ccc(C(=O)NCCC2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 224451183 LFASZCMPYGXHKG-UHFFFAOYSA-N 442.625 4.988 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1Br 224924298 YMVGAHYRSBPJMB-PMACEKPBSA-N 441.398 4.977 0 40 IJAB CCN(CCCNC(=O)c1ccc(C)cc1I)c1ccc(C)cc1 225031664 DGAPAZTUYUITEQ-UHFFFAOYSA-N 436.337 4.554 0 40 IJAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(C[C@@H](O)CC)n1 257220790 DMEBNMMJJOFHNV-FQEVSTJZSA-N 440.515 4.933 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@@H]2CN(C(=O)CCc3cccc(Cl)c3)CCO2)n1 257300072 RSTQQVYLYDCXIX-QFIPXVFZSA-N 436.943 4.715 0 40 IJAB CCn1c2c(s/c1=N\C(=O)c1ccc(OC)c(Br)c1)CCc1ccccc1-2 408561797 LKGHSGBNEOQCJH-LNVKXUELSA-N 443.366 4.847 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)C2CCCCC2)cc1 408620761 LRSIVBZJPHOJGH-UHFFFAOYSA-N 444.597 4.664 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]12 408666912 AHBHIVFSWCUDTF-ZXUOCUECSA-N 440.421 4.659 0 40 IJAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(C(F)(F)F)cc1 408702755 CSIWYTDXERJBOV-UHFFFAOYSA-N 434.439 4.786 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408885241 YOMQCTAQIHSFPM-YVLHZVERSA-N 434.876 4.553 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccc(F)cc2)cc1 409059054 QQZSWHPCXQMOCM-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 506010554 ZYAAKMDWIQGQLH-OAQYLSRUSA-N 439.494 4.792 0 40 IJAB NC(=O)NCc1ccc(NC(=O)[C@@H](Oc2cc(Cl)ccc2Cl)c2ccccc2)cc1 592752023 LSDJDZSUNVKEMI-FQEVSTJZSA-N 444.318 4.921 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCOC[C@H](Cc2cccc3[nH]ncc23)C1 1848352763 ZMTDZDQWIWVLMG-HXUWFJFHSA-N 427.548 4.930 0 40 IJAB COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1OC 794049 XHCOGXJZUKGNBX-VWLOTQADSA-N 433.504 4.509 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c1 881250 IEZVUKAVVFVSFF-LBPRGKRZSA-N 429.567 4.564 0 40 IJAB COC(=O)c1scc(Br)c1-c1c(Br)csc1C(=O)OC 984491 HJEDJOISWCVJGJ-UHFFFAOYSA-N 440.134 4.575 0 40 IJAB Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3)c(Cl)nc2cc1C 1329055 CFXVJNQTTSJTEK-HXUWFJFHSA-N 444.984 4.875 0 40 IJAB CCCCNC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12 2369957 GUEAFNUHLVSMEF-UHFFFAOYSA-N 428.323 4.993 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC 2412836 HBCUUUFBSMCLDQ-FQEVSTJZSA-N 448.500 4.633 0 40 IJAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1C[C@H]1CCCO1 2440944 MASHGOOAGCBXJO-YJYMSZOUSA-N 448.277 4.963 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)N2C(=O)[C@H](C)SC2=N1 2463366 DNZCJNGTXAWUIC-LIRRHRJNSA-N 426.925 4.732 0 40 IJAB CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccc(C(C)(C)C)cc1 2637645 PCWPCALEPBEZBD-UHFFFAOYSA-N 434.609 4.940 0 40 IJAB Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)Nc1ccccc1OC(F)F 2728209 UBBSNOKHNHKLOG-UHFFFAOYSA-N 442.841 4.842 0 40 IJAB Cc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)C(C)C)cc1 3144149 CXOHAZSALSDTDK-XMMPIXPASA-N 443.547 4.949 0 40 IJAB CCN(CC)c1ccc(C(=O)NCCOC(=O)c2sc3ccccc3c2Cl)cc1 3208449 XJXBUPSBAAVNAJ-UHFFFAOYSA-N 430.957 4.988 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(OC)c1 3437205 KQIHHAWHHXJEFV-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)cc(OC)c1OC 5390560 QTUQIDXTWFXHJM-QXWFJRNPSA-N 429.532 4.720 0 40 IJAB CCSc1nc2n(n1)[C@@H](c1ccc(CC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 8607234 ZJDFWGYOEZZXKU-NRFANRHFSA-N 449.580 4.889 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@H](C)c2ccccn2)cc1OC 8710697 KMLSRKHNLPZQCQ-GOSISDBHSA-N 442.519 4.502 0 40 IJAB C[C@@H](NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)c1ccccc1 8991080 FIRAGNBOXOEZBM-HXUWFJFHSA-N 428.532 4.865 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3)N(C(=O)c3ccccc3OC)c3ncnn32)cc1 9288997 PPLBGACHIJKNBQ-XZOQPEGZSA-N 440.503 4.677 0 40 IJAB CCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1S[C@H](C)CC 9390850 LOUOSLOUUOSFCV-QGZVFWFLSA-N 438.597 4.967 0 40 IJAB CCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9526139 OZCKIDYJPVEGSZ-HHHXNRCGSA-N 437.543 4.917 0 40 IJAB CCCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2c(oc3ccccc32)c1=O 9751676 GMPPGAYFSYPKJM-UHFFFAOYSA-N 425.485 4.731 0 40 IJAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2ccc3c(c2)OCCO3)cs1 10239448 YWKMLBGGNQNQQU-UHFFFAOYSA-N 444.896 4.609 0 40 IJAB COc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cccc3s2)cc1OC 10381534 PHFDYWLZIINPDO-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB COc1cc(OC)c(C2=CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(OC)c1 11063201 FQWPJXZWPUUVFK-UHFFFAOYSA-N 441.915 4.705 0 40 IJAB Cc1ncc2c(n1)CC[C@H](NC(=O)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)C2 12754296 LATYXOMKUDWZMS-KXBFYZLASA-N 440.897 4.567 0 40 IJAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1cc(Cl)ccc1Cl 12763684 DGVJISITDGEXAV-UHFFFAOYSA-N 429.303 4.941 0 40 IJAB COc1ccc(NC(=O)Cc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)c(OC)c1 12887954 QGMYNFLPHHPCPL-UHFFFAOYSA-N 435.476 4.971 0 40 IJAB biogenic Cc1nc(-c2ccc(CNC(=O)c3ccc(I)cc3)s2)cs1 12985325 DSZYDPRXOKQRAC-UHFFFAOYSA-N 440.331 4.715 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(OCC(C)C)cc1 13095774 FNCUYOJOWBHKHF-UHFFFAOYSA-N 436.508 4.604 0 40 IJAB CC1(C)C[C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccccc2O1 13669153 KVBHYLBEGYNTAE-NRFANRHFSA-N 436.533 4.520 0 40 IJAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 13776496 NKTVGCVHSBNONZ-HFZDXXHNSA-N 446.503 4.963 0 40 IJAB CCOc1c(Br)cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc1OC 14111658 RNIXWUYNTPRURZ-UHFFFAOYSA-N 433.346 4.705 0 40 IJAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14123341 KHOOHBWLKXHGLO-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 15565760 YJJVNEJBQJOTJH-BWKNWUBXSA-N 443.547 4.726 0 40 IJAB Fc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3CCCc3ccccc3)n2)cc1Cl 15707276 WFSDMNPURLOGPA-NRFANRHFSA-N 437.906 4.984 0 40 IJAB biogenic,in-vitro Cc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 16029274 HHZPWASWTFPLEC-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB Cc1ccc(-n2nnc(C(=O)OCc3nc(-c4cccc(Cl)c4)oc3C)c2C)cc1F 16843187 CODLHOFFIJGSFZ-UHFFFAOYSA-N 440.862 4.997 0 40 IJAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3cncc(Br)c3)n2)cc1 18892805 AABSTEVNEGCLOR-UHFFFAOYSA-N 445.342 4.959 0 40 IJAB Cc1cc2c(cc1C)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 19125137 QUWUPOHAZZIQCB-LEWJYISDSA-N 436.379 4.994 0 40 IJAB O=C(c1cccs1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19342650 UJBDINJYAZJDLG-IBGZPJMESA-N 427.533 4.682 0 40 IJAB Cc1nc([C@@H]2CCCCN2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccn1 19695826 FPTUEZNLYNQMBV-QHCPKHFHSA-N 445.542 4.526 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc(SC)nn3[C@@H]2c2ccc(Cl)cc2)cc1 20583546 QLMLQIGTFPVHGR-GOSISDBHSA-N 441.944 4.590 0 40 IJAB O=C(C[C@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccccc1 21005859 DIECPLUZARGQBD-DEOSSOPVSA-N 449.514 4.677 0 40 IJAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1)c1ccc(OC)cc1 22516253 QFMKTPLNYMAYRQ-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1Cl 23042533 BOKOACUDUSAOEB-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c1ccccc1Br 23525940 LXGUTKWIITZLGM-UZLBHIALSA-N 431.374 4.779 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nc(C)cc(-c3ccccc3)n2)c1 24174467 YLALWUWSUMEFBE-JOCHJYFZSA-N 449.576 4.925 0 40 IJAB Cc1nc(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n(C[C@H]2CCCO2)c1C 24513388 PUEXXGHGIUZOTN-FUHWJXTLSA-N 442.610 4.922 0 40 IJAB COc1cc(/C=C/C(=O)Nc2nnc([C@@H]3CCCO3)s2)ccc1OCc1ccccc1 27345784 HDSNFVLROXWLKQ-RDELFYGPSA-N 437.521 4.629 0 40 IJAB COc1ccc(Nc2ccccc2NC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1 32981895 UJYSAWDYDLFPGM-NRFANRHFSA-N 438.915 4.830 0 40 IJAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OCC(C)C)cc2)CC1 35176632 YZHQMEWYZLQGGL-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB Cc1ccc(C)c(Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2ccccc2)c1 35316011 ZAMMHRQAWKDBFB-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB COc1cccc(Cn2cnc3c4cc(C)ccc4n(Cc4cccc(F)c4)c3c2=O)c1 35400780 MKLKUUSFDBUUIZ-UHFFFAOYSA-N 427.479 4.904 0 40 IJAB COc1ccc([C@@]2(O)c3c(ccc4c3O[C@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1 38216949 CPWPNTRWIIAFEG-WYMJOSIYSA-N 449.547 4.809 0 40 IJAB biogenic,in-vitro CCN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc(F)cc1 39985786 UKMCZDSTOAZDLQ-UHFFFAOYSA-N 444.553 4.626 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@H]1c1cccs1 40161015 GWQVMHACCMSAFO-FQEVSTJZSA-N 444.553 4.974 0 40 IJAB COc1ccc([C@H](C)NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)cc1 57487321 FAESNCCFAAMHQP-HNNXBMFYSA-N 436.899 4.745 0 40 IJAB CCOc1ccc(-c2nc(CS(=O)(=O)Cc3cc(C)ccc3C)cs2)cc1OC 57985697 VCZYPUSCTICNNC-UHFFFAOYSA-N 431.579 4.949 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)o2)c1 59179649 NMPNCCVVPGZOGF-UHFFFAOYSA-N 441.509 4.509 0 40 IJAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@H]2CCCN2C(=O)c2c(C(C)C)noc2C)n1 72372621 KHUUFFWCCFKEMV-HXUWFJFHSA-N 434.544 4.938 0 40 IJAB O=C(c1ccc2ccccc2n1)N1C[C@@H]2CCCCN(CCCOc3ccccc3F)[C@@H]2C1 72399173 FSIDNEDWKOBNJV-SQJMNOBHSA-N 447.554 4.770 0 40 IJAB C[C@@H]1CCCCN1Cc1ccc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)cc1 84692305 BAOBRBGIULZCKK-LJQANCHMSA-N 428.536 4.961 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 102741085 LSSSCLSZTSZTQM-TZRRMPRUSA-N 441.462 4.667 0 40 IJAB C[C@H]1CN(Cc2ccc3oc(-c4cccc(I)c4)nc3c2)C[C@H](C)O1 216839899 IOSLKOUPABJATC-KBPBESRZSA-N 448.304 4.709 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(C)c1 220259319 MXYSTGRLPIEBSI-CABCVRRESA-N 443.396 4.642 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCSc1ccccc1 222566528 BVNQSWMYFGQNPZ-OFNKIYASSA-N 426.626 4.933 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 222893312 MJGATFBMFPHSHX-SFHVURJKSA-N 430.589 4.781 0 40 IJAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223546506 WBKVTOQQLFLJRH-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 223716048 XARFWVHRWCOIDS-QHCPKHFHSA-N 440.653 4.993 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 223716102 XARFWVHRWCOIDS-HSZRJFAPSA-N 440.653 4.993 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223830032 SFGBSGNYUNOYLT-INIZCTEOSA-N 436.980 4.905 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 224358296 ACXGFAYFFRDKGY-HSZRJFAPSA-N 442.987 4.757 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 224526085 JTZKHRRBAMBKBF-KRWDZBQOSA-N 431.374 4.519 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccccc1 224994536 AEDMWFBQVDXLRE-QFIPXVFZSA-N 436.596 4.754 0 40 IJAB COc1cccc([C@@H](CC(=O)O)NC(=S)Nc2c(C)cc(Br)cc2C)c1 225223838 SHSXSESVZINQLY-MRXNPFEDSA-N 437.359 4.577 0 40 IJAB CCCCCC(=O)NC(=S)Nc1cc(Br)ccc1-c1ccc(C(=O)O)o1 226350540 VMCYIDNMZPHYDE-UHFFFAOYSA-N 439.331 4.801 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)C[C@@H]2C=CCC2)CC1 257212171 CCFJGDQNNDZWDF-JOCHJYFZSA-N 430.592 4.916 0 40 IJAB COc1ccc(-c2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3)c3ccccc3n2)cc1 257222061 DRSGVCCQSRLFFQ-UHFFFAOYSA-N 444.462 4.777 0 40 IJAB CCn1c(S/C(=C\c2ccc(O)c(OC)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408631753 GEDOJMPMKJHDRA-BOPFTXTBSA-N 431.901 4.550 0 40 IJAB Cc1c(NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc(Br)c1Cl 408645323 SENLZBYGORGACB-DZGCQCFKSA-N 435.749 4.959 0 40 IJAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O 408657492 UJBNWBIPCQTFBQ-SFHVURJKSA-N 447.318 4.551 0 40 IJAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1Cl 408667280 QAYGDCLXQYRCFM-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(I)o2)S1 408802486 YHVHCAOTVJASPU-UHFFFAOYSA-N 445.689 4.609 0 40 IJAB CCc1cccc2c(C3CCN(C(=O)Nc4ccc(F)c(-n5nnnc5C)c4)CC3)c[nH]c12 524112211 SJEYZNBJXHGGOX-UHFFFAOYSA-N 447.518 4.565 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1Cc2ccccc2[C@H](c2cnn(C)c2)C1 575620241 RZDSTLSJUUNBDU-FQEVSTJZSA-N 432.911 4.825 0 40 IJAB c1ccc2c(c1)OCC[C@]21C[C@H]1c1nc(Cc2ccc(OCc3ccncc3)cc2)no1 581850104 XHKNJBJHLWZYRP-NVQXNPDNSA-N 425.488 4.842 0 40 IJAB C[C@H](NC(=O)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1)C(=O)N1CCCC[C@@H]1C 606694208 MISJWYBMTLHRGQ-BXWFABGCSA-N 425.495 4.732 0 40 IJAB COC(=O)c1cccc(N2C(=O)C(Cl)=C(Nc3ccc(Oc4ccccc4)cc3)C2=O)c1 938531 IOQLCSBSKNNWNS-UHFFFAOYSA-N 448.862 4.701 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2c3c(sc2n1)C[C@H](C)CC3 1326213 QLQPVSPQFWMAGP-LLVKDONJSA-N 427.551 4.584 0 40 IJAB COc1cccc(Oc2cnc(N)nc2-c2ccc(OCc3ccccc3F)cc2O)c1 2343815 JIQFUESKBQULAO-UHFFFAOYSA-N 433.439 4.950 0 40 IJAB biogenic O=C(O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 2389710 XGFMHBUVVWZBFT-KBMIEXCESA-N 443.499 4.680 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 2711687 DZEBOUMLXDYIHI-UHFFFAOYSA-N 434.892 4.653 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)nc2-c2ccc(C)cc2)cc1 3303913 KZYPHCQLDGKOAF-UHFFFAOYSA-N 449.580 4.539 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)cc2c1 6197864 CEUXUNKELOYOOX-UHFFFAOYSA-N 448.615 4.917 0 40 IJAB C[C@H](O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)c1 8453376 GKJWYULRCHAYTN-WDEREUQCSA-N 443.135 4.671 0 40 IJAB Cc1ccc(CC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)cc1 8728194 QRGMFMSJQJHWHG-UHFFFAOYSA-N 434.561 4.686 0 40 IJAB Cc1coc(C)c1C(=O)C[C@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21 8970847 COWCMTJQAQANGE-HSZRJFAPSA-N 427.859 4.696 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)c1 9365066 GRHKONFHOHNUQQ-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 9404354 WMDHQZJKZWTZEQ-JOCHJYFZSA-N 426.925 4.889 0 40 IJAB Cc1cc(NC(=O)COCc2cc(-c3cccs3)on2)nn1Cc1ccc(Cl)cc1 9436416 DRIUWLXXQFSDFS-UHFFFAOYSA-N 442.928 4.765 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2COC(C)(C)C3)cc1 9450372 KDBQAFIRDSUCTP-UHFFFAOYSA-N 435.549 4.734 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 9497735 CIDLSLCXBLCMTQ-ZDUSSCGKSA-N 428.945 4.926 0 40 IJAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3nc4ccccc4s3)C2=O)cc1C 9713418 WAMORELSIJMJLP-VWLOTQADSA-N 427.529 4.909 0 40 IJAB CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)c3ccco3)n2)cc1 9847135 UHVLOWWCOXTXBF-UHFFFAOYSA-N 429.524 4.909 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(N2CCCCC2)cc1 10035626 PGJICFLKCCQTFK-UHFFFAOYSA-N 429.520 4.947 0 40 IJAB O=C(Nc1ccc2sccc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 10337522 MNTRXYLATXJMCX-UHFFFAOYSA-N 434.970 4.594 0 40 IJAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1 11865582 AVIBNPAURSHTAY-XMMPIXPASA-N 447.487 4.591 0 40 IJAB biogenic O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 12594033 VQPIDNGUGDUWKN-NRFANRHFSA-N 435.936 4.618 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc(F)c1 12637474 RUYZPENOTYRJIA-OAQYLSRUSA-N 438.528 4.514 0 40 IJAB COc1ccc(CSc2nnc(-c3cnn(-c4ccccc4)c3-n3cccc3)n2C)cc1 12955786 DQFBEXMZMLKKNU-UHFFFAOYSA-N 442.548 4.759 0 40 IJAB O=C1N[C@@]2(CCC[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]32)NN1c1ccccc1 12959682 UBLXJJQOWTZNHB-APFRJGHOSA-N 426.520 4.779 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccc(C(F)(F)F)c1 12985484 DTUCZNSZTODVOM-UHFFFAOYSA-N 440.421 4.551 0 40 IJAB Cc1nc2cc(NC(=O)COc3ccc(Br)cc3Br)ccc2o1 12994805 LSRXGUHWGUKONA-UHFFFAOYSA-N 440.091 4.679 0 40 IJAB Cc1c(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)oc2ccc(F)cc12 13001016 GCLQWWHGMVBEND-UHFFFAOYSA-N 431.489 4.882 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1 13946202 XHDKDJJBVCPODM-UHFFFAOYSA-N 432.505 4.724 0 40 IJAB COc1cc([C@H]2S[C@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccc(F)cc1 13995194 KNCUOKNLHZJZOI-ZUOKHONESA-N 427.501 4.608 0 40 IJAB COc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c(OC)c1 14128665 GAKNHBQFNZARIX-UHFFFAOYSA-N 447.560 4.949 0 40 IJAB COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2C)c1 14234358 MWCCOXIZWYDKDZ-UHFFFAOYSA-N 440.352 4.664 0 40 IJAB Cc1nc(CCNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cs1 14245542 CDMQLNGALFCUOG-UHFFFAOYSA-N 436.968 4.859 0 40 IJAB O=C(c1cccs1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 15675932 CLHQXWAZYWFALD-IBGZPJMESA-N 427.489 4.614 0 40 IJAB biogenic,in-vitro Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCC[C@H]3c3cccs3)c(=O)c12 17130667 PISFBPAFKAFEED-KRWDZBQOSA-N 435.574 4.859 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CCC(c4n[nH]cc4C(=O)N(C)C4CCCCC4)CC3)cc12 19236664 GESFMJZKXHCRNP-UHFFFAOYSA-N 447.583 4.624 0 40 IJAB O=C(c1cc2c(F)cccc2[nH]1)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376520 YFNKGMIGJKGSOM-UHFFFAOYSA-N 441.466 4.925 0 40 IJAB Cc1sc2c([C@@H]3CCCN(C(=O)[C@H]4CCCO4)C3)nc(Nc3ccccc3F)n2c1C 19561710 VSQJXBVGLYFDTG-VQIMIIECSA-N 442.560 4.780 0 40 IJAB COc1cccc(OC)c1CN1CCC[C@@H](c2noc3nc(C)cc(C(F)(F)F)c23)C1 19568858 LAXSSQKPXXRHNP-CQSZACIVSA-N 435.446 4.947 0 40 IJAB COc1cc(C)ccc1CN1CCC[C@@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 19754988 WYQIUCSSWCKRGG-HSZRJFAPSA-N 448.542 4.508 0 40 IJAB COc1ccc(/C=C/C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1 19793179 WUHFSCFYFBWCOF-JQIJEIRASA-N 442.559 4.651 0 40 IJAB COc1cccc(CNC(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c1 20274296 VXGDKIFUWJRTOC-OAQYLSRUSA-N 448.910 4.987 0 40 IJAB COc1ccccc1[C@H]1CC(=O)c2c(C)nc(Nc3nc(C)c4ccccc4n3)nc2C1 20634891 RDKLBYPFDPNCEU-MRXNPFEDSA-N 425.492 4.702 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)c2nnn(-c3ccc(Oc4ccccc4)cc3)c2N)cc1 22776128 VKDQKCJZAPBDRR-UHFFFAOYSA-N 448.548 4.772 0 40 IJAB CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1sc2ccccc2c1Cl 23529249 XXOKCPKPRDCMPB-UHFFFAOYSA-N 425.312 4.736 0 40 IJAB CCOc1cc(/C=C2/SC(=N)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 33419944 HOXKBCIQCNWXFR-RCCKNPSSSA-N 440.565 4.979 0 40 IJAB CCCCOc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 34702719 RDLBXIDDSSUMCD-QGOAFFKASA-N 426.444 4.910 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)cc1C 35445798 DGUFDZPFOINCNB-OAHLLOKOSA-N 427.551 4.536 0 40 IJAB O=C(CN1CCc2ccccc2C1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 36334273 KPKCIFYEJAOUMQ-UHFFFAOYSA-N 430.573 4.855 0 40 IJAB CCn1cc(CN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)c(C)n1 36613318 LMGKADUEPCWOQJ-UHFFFAOYSA-N 430.556 4.532 0 40 IJAB CC(C)Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cc(F)cc(F)c3)o2)cc1 51317315 ZTEXZBASVIBECT-UHFFFAOYSA-N 447.503 4.660 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccsc2c1=O 57425330 NYSSMGSKIWVFDX-UHFFFAOYSA-N 428.366 4.906 0 40 IJAB O=S(=O)(c1csc(-c2ccc(Br)cc2)n1)N1CC[C@@H]1c1ccccc1 58411432 ASPUWAAHCGUUOO-MRXNPFEDSA-N 435.368 4.708 0 40 IJAB C=Cc1ccc(CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1 64593859 XPKUYPXKMASDJD-UHFFFAOYSA-N 439.338 4.578 0 40 IJAB CCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN3C(=O)C3CCCCC3)ccc2s1 71795545 LDLBFVUWZQLSLG-SFHVURJKSA-N 428.554 4.588 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n2-c2ccccc2)cc1 89927519 SGEIJBRQASHRBR-ROUUACIJSA-N 436.581 4.825 0 40 IJAB CNC(=O)c1ccc(/C=C\C(=O)N[C@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 98004793 ZSFTVJAXDWGZDA-VJESUMGBSA-N 436.458 4.567 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1 103717404 PHNSYBJHFFEUMS-KRWDZBQOSA-N 429.358 4.874 0 40 IJAB Cc1cc(C(=O)Nc2ccc(CSc3ccccc3)cc2)ccc1N(C)S(C)(=O)=O 222472887 SUUAFHKMHMWQGN-UHFFFAOYSA-N 440.590 4.935 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(N4CCCCS4(=O)=O)c3)ccc21 222555676 NHXHJEIMXVQKAA-UHFFFAOYSA-N 447.560 4.997 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 222679837 DHQCRYSWWGYWMY-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 223263046 UDGBTSORLGULBA-FCHUYYIVSA-N 438.622 4.668 0 40 IJAB COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 223962017 AXNXHIMRMJGGDW-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224053791 WUVKVGXGXIEKNO-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CCN(Cc1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224460032 LWCWNGGTPYRGLI-UHFFFAOYSA-N 434.989 4.613 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 224729072 FUKUFNSDAWQJDZ-LJQANCHMSA-N 430.976 4.751 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1cccc(Cl)c1 225003257 KEQDALHDFJYRTD-IBGZPJMESA-N 426.988 4.791 0 40 IJAB COc1cc(/C=C/C(N)=O)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 226360901 CRZZROFRSPZLKZ-HWKANZROSA-N 431.113 4.842 0 40 IJAB Cc1nc2cc([C@H]3CCCN3C[C@H]3CC=CCC3)nn2c(C)c1CCC(=O)NC1CCCC1 257217285 CYJFUOMKNFMOTI-SQJMNOBHSA-N 449.643 4.831 0 40 IJAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(Cc4cccc(C(=O)O)c4)CC[C@H]3O[C@@H]21 257261765 LISASMSOXBAMEU-NQAVQENRSA-N 437.536 4.533 0 40 IJAB CN1C(=O)CCC[C@]12CN(C(=O)C1(c3ccccc3)CCCCC1)C[C@H]2c1ccccc1 257338386 YXDFVECNQLSJBO-RBJSKKJNSA-N 430.592 4.896 0 40 IJAB O=C1O[C@@]2(CCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1 257339194 ZAPIIOGGWRWZPG-HSZRJFAPSA-N 436.899 4.524 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 408672589 OATGOFRAZJTWCD-FMWSTDPOSA-N 440.543 4.621 0 40 IJAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 408702422 FXCINOKNXRQOSU-UHFFFAOYSA-N 438.549 4.902 0 40 IJAB O=C1Nc2ccccc2S/C1=C\c1cc(Cl)cc(I)c1O 409108452 UEHIPCIAFBXHCL-MLPAPPSSSA-N 429.666 4.736 0 40 IJAB CSc1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 409266251 QBNNHYZLMSNCBQ-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585292081 JQSVISHHNWNVJD-ZJVMWOEPSA-N 444.583 4.607 0 40 IJAB COC1CCC(Cc2ccc(Oc3ccccc3)cc2)(C(=O)NC2CCN(C)CC2)CC1 643550524 JIQFBYXANWWWSU-UHFFFAOYSA-N 436.596 4.807 0 40 IJAB O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1c1cccc2ccccc12 1151518 ZYXNGBKMNDBZRW-OCKHKDLRSA-N 436.470 4.883 0 40 IJAB CCc1cc(I)ccc1NC(=S)NC(=O)c1cccc(Cl)c1 1266104 UIRMDHMECKDBNC-UHFFFAOYSA-N 444.725 4.634 0 40 IJAB COc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Cl 2635541 ZHGBNZWLUXQODF-UHFFFAOYSA-N 446.714 4.996 0 40 IJAB Nc1cccc2c1C(=O)N(C(=O)c1oc3ccccc3c1CSCc1ccccc1)C2=O 2653081 LLFCLZRNKVONCC-UHFFFAOYSA-N 442.496 4.885 0 40 IJAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccccc1C 2986900 BJCTVURBBAIMHD-LTGZKZEYSA-N 429.472 4.806 0 40 IJAB O=C1OCC[C@H]1Sc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1 3382101 CAGUZENNAAJXNQ-OAHLLOKOSA-N 426.544 4.583 0 40 IJAB CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2Cl)nnc1-c1ccco1 3427856 PNIICARYMVIYRS-UHFFFAOYSA-N 439.368 4.909 0 40 IJAB O=C(COc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 4120042 IZZJRHIPOKQFHJ-UHFFFAOYSA-N 437.487 4.588 0 40 IJAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1 5949462 XHPBMDPIFWGWDY-UHFFFAOYSA-N 443.547 4.608 0 40 IJAB COc1ccc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1 6973584 ZOGVJYRHROOAOR-UHFFFAOYSA-N 437.443 4.563 0 40 IJAB Brc1cc2c(cc1CSc1nnc(C3CC3)n1Cc1ccccc1)OCO2 8704027 QTABQYPZVINKKV-UHFFFAOYSA-N 444.354 4.987 0 40 IJAB Cc1nn(-c2ccccc2)c(OC(=O)CCC2CCCC2)c1S(=O)(=O)c1ccccc1 8884105 SYGFBUFOHYFEDK-UHFFFAOYSA-N 438.549 4.889 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl 8916179 VJBAVJOXUDAPON-UHFFFAOYSA-N 431.876 4.600 0 40 IJAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9463672 ZYXCRKUFGPNUAF-INIZCTEOSA-N 438.601 4.607 0 40 IJAB CC(=O)c1ccc(N2C(=O)N(Cc3ccc(C)cc3C)c3ccccc3S2(=O)=O)cc1 9663751 HCZIZQWUJVLYJY-UHFFFAOYSA-N 434.517 4.842 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc12 9671662 DDTBTJPYLVVOBT-LJQANCHMSA-N 438.528 4.694 0 40 IJAB C[C@@H](NC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)c1cccs1 9762459 FDLAFYJEOZUPGG-GOSISDBHSA-N 431.561 4.511 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)Cc4ccc(S(C)(=O)=O)cc4)cc3)sc2c1 10252564 GZYFJGSYQBETOD-UHFFFAOYSA-N 436.558 4.856 0 40 IJAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 10331462 MJHQFQLOMPKQLI-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB CS(=O)(=O)c1ccc2nc(N(Cc3ccco3)C(=O)/C=C/c3ccccc3)sc2c1 10835819 CTDMNBPPGNPEIY-FMIVXFBMSA-N 438.530 4.539 0 40 IJAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)c1 11614372 QGIXPMBJTUWQLI-QFIPXVFZSA-N 430.460 4.936 0 40 IJAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)c2nsc(Cl)c2Cl)C1 12238635 GCSPRERQMRINGL-ZDUSSCGKSA-N 434.352 4.745 0 40 IJAB O=C1COc2ccc(C(=O)COC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2N1 12530474 JXYALCKFGOTUNH-UHFFFAOYSA-N 436.272 4.579 0 40 IJAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc(Br)cc1 12853137 RHGOJXRUFFNNBF-UHFFFAOYSA-N 446.351 4.588 0 40 IJAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13027007 NZSWRGJKDRRWJQ-DEOSSOPVSA-N 430.504 4.929 0 40 IJAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@@H](c1cccs1)N(C)C 13102195 SFWAIMBRWMWFAR-QFIPXVFZSA-N 430.577 4.942 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1)c1cccnc1 13266160 YSXGIKACVDQUDG-UHFFFAOYSA-N 432.549 4.927 0 40 IJAB CCOc1cc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O 13995380 CLPYRVOXZVNWJF-XCLFUZPHSA-N 427.501 4.587 0 40 IJAB COc1cccc(C2=N/C(=C\c3csc(N(C(C)=O)c4ccc(C)c(C)c4)n3)C(=O)O2)c1 14253072 DZOYZWZCXJIMEA-MTJSOVHGSA-N 447.516 4.798 0 40 IJAB O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)N1 15012713 WIBNSMMLXVEZJH-NSIKDUERSA-N 442.096 4.515 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 16736391 FKSXMNUZZUPJRD-UHFFFAOYSA-N 441.531 4.648 0 40 IJAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)Cn1c(S)nnc1-c1ccc(Cl)cc1 18080007 JYGMUBBGCZLLTI-UHFFFAOYSA-N 428.989 4.843 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)[nH]n1 19689480 RBUHWXKFXGORMP-HXUWFJFHSA-N 438.963 4.687 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19861015 RQCDQXLAKRSDKM-IBGZPJMESA-N 449.016 4.952 0 40 IJAB CCSc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 20107375 CPZBHOCUULOAFJ-UHFFFAOYSA-N 432.611 4.924 0 40 IJAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc(C)cc1 20458469 CFQQGDFJTQIVOW-HXUWFJFHSA-N 428.579 4.763 0 40 IJAB O=C1CCCc2nc(N3CCN(Cc4ccccc4)CC3)nc(Nc3ccc(Cl)cc3)c21 20503109 LQIOQMQUKVLVEG-UHFFFAOYSA-N 447.970 4.715 0 40 IJAB Cc1ccc(C)c(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 22273970 GNWJJQWAIZMQEO-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430219 CCQFQAPDZNOJCG-XMMPIXPASA-N 436.577 4.766 0 40 IJAB COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2cccc(Cl)c2)c1 27642926 QMWRWUZURKKFGM-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CC(C)c1noc([C@@H](C)Sc2nc3ccccc3c(=O)n2CCN(C(C)C)C(C)C)n1 27809218 MLTCJMSOXGPNJE-QGZVFWFLSA-N 443.617 4.875 0 40 IJAB O=S(=O)(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1cccc2cccnc12 27916446 AKWFXFCFTBXSAE-UHFFFAOYSA-N 433.320 4.587 0 40 IJAB CCCOc1ccc(-c2nsc(NC(=O)c3ccc(Br)o3)n2)cc1OC 28286879 NWVXCOCZORPJAE-UHFFFAOYSA-N 438.303 4.610 0 40 IJAB O=C(NCc1ccccc1COc1ccccc1)c1ccccc1I 30186847 YQUNRQHMTCPMNK-UHFFFAOYSA-N 443.284 4.800 0 40 IJAB COc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OC(C)C 32096986 WKTDZWAGUGUDCO-AWEZNQCLSA-N 427.892 4.544 0 40 IJAB CC(C)CC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1 32100761 YXCIHGMGZOBDAP-HWPZZCPQSA-N 427.250 4.646 0 40 IJAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1c(Cl)cccc1Cl 33382641 KFHXZEJQSSXGOP-QMMMGPOBSA-N 442.151 4.606 0 40 IJAB CC[C@@H](OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 34930425 WJDHCLOFZSSEQT-VSGBNLITSA-N 444.619 4.922 0 40 IJAB COc1ccc(-c2csc(-c3cc(NC(=O)C4CCCCC4)n(C)n3)n2)cc1OC 35683126 SUZUACCPQZYRKI-UHFFFAOYSA-N 426.542 4.747 0 40 IJAB CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35898023 SYCWZYNGUUMWOW-BODMPHMZSA-N 443.496 4.582 0 40 IJAB CCCCc1ccc(NC(=O)CN(CC)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 39985282 RWGYXJKYUMVKEN-UHFFFAOYSA-N 443.396 4.985 0 40 IJAB COCc1nn2c(nnc3c(=O)n([C@H]4CCCC[C@H]4C)ccc32)c1-c1ccc(Cl)cc1 40396123 CROIXQNWCDQPFT-KDOFPFPSSA-N 437.931 4.657 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](CC(C)C)c1ccccc1 44902344 AATBSOMBUSFESX-HSZRJFAPSA-N 428.598 4.687 0 40 IJAB CC(C)c1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccn3cnnc23)cc1 49404998 DFSDXQRXSBLHFV-UHFFFAOYSA-N 440.956 4.902 0 40 IJAB O=C(Nc1cccc(F)c1)c1cn(Cc2ccc(NC(=O)c3ccccc3F)cc2)cn1 49421931 BMBHEFSYPRSCEI-UHFFFAOYSA-N 432.430 4.714 0 40 IJAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c1C 57528118 RGRNWZRYAAAEEP-UHFFFAOYSA-N 446.732 4.582 0 40 IJAB COC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)n1 62715579 FJAIYQGMKPXVSU-DHZHZOJOSA-N 442.924 4.743 0 40 IJAB COc1ccc2[nH]c(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@@H]3c3cccnc3)cc2c1 66087588 SPACFUINEQBVGB-SANMLTNESA-N 449.514 4.750 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)CCOc3ccccc3C)n2)s1 72375621 GYWBVPXWGYDLAN-SFHVURJKSA-N 437.569 4.680 0 40 IJAB CN(C)C(=O)Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1 79019595 OGRIDCBGDXZFRS-JOCHJYFZSA-N 449.530 4.606 0 40 IJAB CCOc1ccc(-c2nc(CC(=O)NCCCCCC(=O)OC(C)(C)C)cs2)cc1 95403680 OZKBUWJQCGJXIN-UHFFFAOYSA-N 432.586 4.770 0 40 IJAB COc1ncccc1NC(=O)c1ccn(-c2ccc3ccc(-c4ccc(F)cc4)cn23)n1 96038142 MVISFKSUNIVGFH-UHFFFAOYSA-N 427.439 4.587 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccccn4)o3)CC2)cc1 100156041 LRCZDYCCYCSYQR-KDURUIRLSA-N 448.567 4.898 0 40 IJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 219343760 RCOZMJUCOHWEQY-OAQYLSRUSA-N 431.492 4.714 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220440836 HHRBOWQQEJDJSL-AUUYWEPGSA-N 443.396 4.724 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220584018 WEUWWEATHPHZOZ-PKTZIBPZSA-N 430.614 4.732 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 222398771 SRORFRPGPZYKMZ-DEOSSOPVSA-N 432.564 4.859 0 40 IJAB C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccccc2OCc2ccc(C(=O)O)cc2)S1 222634924 ORCLPLOAOKBYGB-GMWOSMDTSA-N 445.544 4.948 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223039615 OKGKCDCDZBJWTG-NRFANRHFSA-N 449.016 4.561 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 223087369 PTKSXGVQJWAWID-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1C 224298284 TUXDWDFAYTXFHM-RPWUZVMVSA-N 434.609 4.940 0 40 IJAB CC(C)CCNC(=O)c1cc(N(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224347234 OKPWQBCGDPOFBF-UHFFFAOYSA-N 429.369 4.594 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224810791 KFKQCHYLJQVKAB-GOSISDBHSA-N 445.003 4.960 0 40 IJAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1 225517601 AWKWSFXISFCTBG-BJKOFHAPSA-N 445.592 4.609 0 40 IJAB Cc1ccc(-c2nnc(NC(=O)COc3cc(C)c(Br)c(C)c3)s2)cc1 225803662 SRYMMYMQTPVYHG-UHFFFAOYSA-N 432.343 4.910 0 40 IJAB COc1ccc(-c2cc(C(=O)N(CC(=O)O)Cc3ccc(C)cc3)c3ccccc3n2)cc1 257244981 INORZBNSCVXOTO-UHFFFAOYSA-N 440.499 4.946 0 40 IJAB C[C@H]1CCCC[C@H]1NC(=O)c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12 306127434 FYNQFHYRWLMAAZ-FUHWJXTLSA-N 446.580 4.773 0 40 IJAB Cc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 408769921 QPMJDCXIAZRBDD-KDSDTBODSA-N 434.564 4.627 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)cc1 409150482 BXPXFUNDCGLDTO-UHFFFAOYSA-N 438.534 4.908 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(C)c(C)c2)cc1 409264691 PHZVVEGLMFAGFS-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1c(F)cccc1F)C2 643559300 CVCSIVRSIAWGLL-RUZDIDTESA-N 442.506 4.570 0 40 IJAB COc1ccc(C(=O)Cn2nc(COc3ccc(Cl)cc3Cl)oc2=S)cc1 622804 SOCDZGPBSGCQLJ-UHFFFAOYSA-N 425.293 4.983 0 40 IJAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)c1ccccc1 780543 RNVWCYNOEWJPIV-NIYFSFCBSA-N 430.573 4.994 0 40 IJAB COc1ccc(-c2nc(C(=O)NC[C@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1 2133267 MOAYFPFUEVNANI-DEOSSOPVSA-N 437.499 4.855 0 40 IJAB biogenic CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1)c1cccc(C)c1 3059253 ZRBQKDTYFCSWDO-UHFFFAOYSA-N 449.601 4.960 0 40 IJAB COc1ccc([C@@H](CNC(=O)/C=C/c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1 3432759 GNRGMTIHNLKSMA-ZCQBWMKESA-N 440.499 4.867 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1 6197769 NZFQIWYSOBXCRY-OAQYLSRUSA-N 439.556 4.608 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2cccc(O)c2)cc1 8595451 BDQKQMBEJPKGEG-QFIPXVFZSA-N 445.500 4.770 0 40 IJAB CC(=O)Oc1cc(OC(C)=O)c2c(c1C)CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@H]12 8665673 LAUVHTWXNNJJDJ-JPJLKCPVSA-N 428.525 4.633 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)c2n1 8705256 CLHFOGCMXNYKQQ-UHFFFAOYSA-N 432.307 4.676 0 40 IJAB C[C@@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9111708 CZOCTTWUQNRYRT-GOSISDBHSA-N 430.533 4.966 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(F)c(Cl)c1 9227432 BYDGNAHSTWMMFZ-UHFFFAOYSA-N 448.903 4.676 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2C)cc1F 9278514 CTRSRYNCEIYTIR-UHFFFAOYSA-N 429.498 4.615 0 40 IJAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1 9592163 PLHMANHJDVYIPS-IBGZPJMESA-N 433.489 4.573 0 40 IJAB Cc1cccn2cc(CSc3nc4sc5c(c4c(=O)n3Cc3ccco3)CCC5)nc12 9957764 LPDAYZORRUXDBP-UHFFFAOYSA-N 448.573 4.836 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2C)c1 10110294 ZIEQVDICRJTBEN-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1 10187519 ISDLSLKJTKQTBM-UHFFFAOYSA-N 436.558 4.855 0 40 IJAB CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(OCC)cc3)on2)sc2c1CCCC2 11915176 IMUWHYCGOBZWRD-UHFFFAOYSA-N 439.537 4.683 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)s2)cs1 12775682 HAHWGRHVVZKTEL-UHFFFAOYSA-N 439.610 4.636 0 40 IJAB CCOc1cc(Br)c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCC 12821767 BPZDYJBPFYPWCT-UHFFFAOYSA-N 436.390 4.874 0 40 IJAB O=C(NCCSCc1ccccc1F)c1oc2ccccc2c1CSc1ncn[nH]1 12902124 OEQWUOQKRBCCKN-UHFFFAOYSA-N 442.541 4.646 0 40 IJAB CCOc1c(Cl)cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1OC 12905252 RHBAHPRBJWUAJO-SFHVURJKSA-N 431.916 4.886 0 40 IJAB C[C@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccc(Cl)cc1Cl 12996377 HNWLPAAWMZPJBM-JTQLQIEISA-N 436.364 4.590 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c(SCC(=O)c2ccccc2F)nc2ccccc21 13082916 IMIPTNGQJNVGOD-IRXDYDNUSA-N 439.556 4.940 0 40 IJAB O=C(CCCCc1nc2ccccc2s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 13108596 RZYHPGJRBVTZRP-UHFFFAOYSA-N 448.514 4.772 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1 13127183 TVHKAQHCZSRLDN-MOPGFXCFSA-N 449.898 4.932 0 40 IJAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1[C@H](C)Oc1ccccc1 13858104 CUDSAODKFLTNAG-ZDUSSCGKSA-N 432.933 4.528 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1 14088081 CYTQMQIFPOKRTA-UHFFFAOYSA-N 430.961 4.902 0 40 IJAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCC(c1ccccc1)c1ccccc1 14140574 ZICDZZXXEDIYEO-FQEVSTJZSA-N 425.536 4.802 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)c1 14400259 JQSKKARGKRWGCZ-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)COc1ccc2oc3c(c2c1)CCCC3 14574148 DCTSIGVLFLAVCR-UHFFFAOYSA-N 435.480 4.772 0 40 IJAB CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1 14944593 MOFOGQVQKGGFKB-AUSIDOKSSA-N 430.545 4.667 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(Oc3ncnc4sc(C)c(C)c34)cc2)cc1 15210716 OAOUBFQKMNAUQH-UHFFFAOYSA-N 441.534 4.910 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1c(Cl)cccc1Cl 16479555 JUCFVNXGRRDCJZ-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB COc1cc(CC(=O)N(CCc2ccccc2)Cc2ccc(C)s2)cc(OC)c1OC 17371384 QKLZXGDXHXXXHF-UHFFFAOYSA-N 439.577 4.896 0 40 IJAB O=C(Nc1ccccc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2)c1ccco1 17654109 PNAALCNJFABPEQ-UHFFFAOYSA-N 427.840 4.704 0 40 IJAB CC(C)c1cc(C(=O)N2CCC(c3nc4ccc(F)cn4c3NC(C)(C)C)CC2)no1 19452670 MDXLUAWHCRSNIV-UHFFFAOYSA-N 427.524 4.815 0 40 IJAB CCc1c(C)[nH]c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3ccc(OC)cc3O4)cc12 19520905 QKQLKMIFGNXZHH-UHFFFAOYSA-N 432.520 4.688 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)C2CCCCC2)CC1 19700108 UFJILLNQIKCEQQ-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB O=C(c1cccc2cccnc12)N1CCC([C@@H]2CCCCN(Cc3ccccc3)C2=O)CC1 19744997 GQDHTPIUKVKYKB-DEOSSOPVSA-N 441.575 4.916 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 20802774 QRMWBAJQJVEDPU-NHCUHLMSSA-N 439.943 4.851 0 40 IJAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O 21936380 MZBCUEHGBGVCPE-UGSOOPFHSA-N 440.956 4.859 0 40 IJAB Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)n(CC(C)C)c1C 23264654 ZSYXDSQGWNEIEI-SFHVURJKSA-N 426.542 4.812 0 40 IJAB COc1ccc(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)c(OC)c1 32578625 WLNBGGVOXJXTIV-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c(C)[nH]c5ccccc45)[C@H]3C2=O)c1 33718032 JLBMDPCAVYQBTR-SDHSZQHLSA-N 437.499 4.836 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2CC)cc1 33738604 KZTLIXVRYFNXBI-INIZCTEOSA-N 425.554 4.984 0 40 IJAB O=c1nc2n(c3sc4c(c13)CCC4)[C@@H](CSc1nc3ccccc3s1)CS2 36724538 MCRHPHLXRGWHIB-SNVBAGLBSA-N 429.617 4.996 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccccc3)no2)cc1 46012001 MXYBKBMKJAVSJH-UHFFFAOYSA-N 443.459 4.598 0 40 IJAB O=S(=O)(c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc2nccnc2c1 48279994 RJFUEUNPTRUSFY-HSZRJFAPSA-N 448.935 4.823 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1 57316831 HMSBONWYJKQHIQ-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB CCn1c(CNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)nc2ccccc21 58323657 WJLDTEAWXIOKQP-UHFFFAOYSA-N 427.533 4.900 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1NCc1ccc(F)cc1Cl)N1CCOCC1 67288384 MCOUSYGPCGBZHW-UHFFFAOYSA-N 434.298 4.765 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)COc2ccccc2OC)n1 72390686 YMVWQRJJCVMANY-OAQYLSRUSA-N 446.551 4.632 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)NC1(c2nc(-c3cnccn3)no2)CCCCC1 77197520 ISBYUABZVQVXIP-UHFFFAOYSA-N 432.406 4.527 0 40 IJAB C[C@H](CNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)c1nc2ccccc2s1 78714307 OHXMHOKCIDAOTN-PIGZYNQJSA-N 431.970 4.673 0 40 IJAB Cn1c(S[C@H](c2ccccc2)c2nc(-c3ccccc3)no2)nc2ccsc2c1=O 79024268 VSIGZJWZASWZRW-QGZVFWFLSA-N 432.530 4.927 0 40 IJAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(F)cc4)nn32)cc1 101023800 AOBWCILHZYRKSW-QFIPXVFZSA-N 441.466 4.734 0 40 IJAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OC(C)=O 106733760 SQIQYQMOMRMCDG-LSCVHKIXSA-N 435.860 4.650 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 223574444 QWGNPOQSJPVQBU-FQEVSTJZSA-N 446.613 4.532 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 223852881 ZZHZMFZNPSORIM-LJQANCHMSA-N 442.987 4.975 0 40 IJAB Cc1cc(C(=O)N[C@H](C)c2ccccc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224002034 PUKPOLZEYNCOFL-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1N(C)S(=O)(=O)c1ccccc1 224298323 VRRFBYDKVNMQTH-QHCPKHFHSA-N 434.561 4.628 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(C)C 224538389 XNYOMXMFVYLGMO-UHFFFAOYSA-N 430.614 4.591 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1COc1ccc(OC)cc1 224601385 QORHBHQYCUGJQH-UHFFFAOYSA-N 434.492 4.884 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 224667646 ABIGAEKEGLSDPH-GOSISDBHSA-N 428.960 4.585 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1 224860052 CGBKOWBNCUIGKA-FCHUYYIVSA-N 447.951 4.803 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 224978849 LIKGUZPWQVWTSV-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)ccc21 225155514 CZZKFEOUDLJTHA-UHFFFAOYSA-N 431.366 4.893 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 225371441 BYTXPKQPNPYFHL-WOJBJXKFSA-N 440.584 4.529 0 40 IJAB CCCCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)cc1C(=O)OC 225773397 JQAHIEDOIDNBQW-UHFFFAOYSA-N 425.525 4.647 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(C(=O)O)o3)c2)cc1 226355623 XZPUTINDFRPKKD-UHFFFAOYSA-N 428.897 4.987 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CCC2)CC1 257327457 XBKRZENXCSIDDW-UHFFFAOYSA-N 436.571 4.969 0 40 IJAB CCCCC[C@]1(O)CCN(CC(=O)Nc2cc(F)ccc2C)C[C@@H]1Oc1ccccc1 257334228 YFBZSDVPGQOLKZ-ZCYQVOJMSA-N 428.548 4.537 0 40 IJAB O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 408702444 GGDYJCULWONHAL-UHFFFAOYSA-N 444.940 4.939 0 40 IJAB Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(C)n1NC(=O)c1ccccc1 409217682 RLDIVLZEKQXUQK-STZFKDTASA-N 431.517 4.725 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3[C@@H](C)c4ccc(F)cc4C[C@H]3C)o2)cc1 538795304 UGRDEOJNPVRMGZ-KGLIPLIRSA-N 427.501 4.511 0 40 IJAB Cc1ccc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCCC2)cc1F 643559038 ZWWLDHMONPIKCF-UHFFFAOYSA-N 432.923 4.565 0 40 IJAB COc1cc(C(=O)[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC 634138 KDYXJDDIUNBTAS-IBGZPJMESA-N 447.531 4.760 0 40 IJAB Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(Cl)c(Cl)c1 723594 AJVLRLBJSWQAOT-UHFFFAOYSA-N 431.060 4.606 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccccc1Cl 877902 ZHCMLMMMHDUQAK-UHFFFAOYSA-N 435.940 4.773 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1ccc(C)cc1 898545 GUGLVALXMPIWSU-OAHLLOKOSA-N 430.961 4.958 0 40 IJAB Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4cccc(C(F)(F)F)c4)nnc3c2c1 976831 VDPSLYYNDHZHFZ-UHFFFAOYSA-N 431.443 4.873 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F 1101553 YJJSFZQJDJXLBA-KRWDZBQOSA-N 439.261 4.792 0 40 IJAB COc1ccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)c(OC)c1 1326180 WGHZIVUKOQSJIW-LBPRGKRZSA-N 443.594 4.873 0 40 IJAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1[C@@H](C)CCC[C@@H]1C 1353626 OGRATJDSYMDMDZ-IRXDYDNUSA-N 425.504 4.537 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccccc3C)cc2c1 1366825 BMYBQTDFHNSJOI-UHFFFAOYSA-N 430.479 4.827 0 40 IJAB O=C(c1ccccc1OC[C@@H](O)Cn1c2ccccc2c2ccccc21)N1CCCCC1 2200241 VICZAFXUSJXMQA-FQEVSTJZSA-N 428.532 4.861 0 40 IJAB O=C(O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 2560724 XGFMHBUVVWZBFT-UQBPGWFLSA-N 443.499 4.680 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3cc4c(cc3c2=O)OCO4)cc1 2691257 VZUPZVNLLJIWQB-UHFFFAOYSA-N 441.483 4.581 0 40 IJAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2704179 QYIFVQFPOJYERN-QHCPKHFHSA-N 445.446 4.700 0 40 IJAB CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H]([C@@H](C)CC)C(=O)N23)cc1 2964630 KLPDAACFRMQTBG-YCRPNKLZSA-N 434.565 4.626 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4018814 DQTDZNODJYWWSA-UHFFFAOYSA-N 440.565 4.651 0 40 IJAB CC(=O)OC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 4104850 MBYFFXYPNVJEFW-KAHMZKNESA-N 432.601 4.811 0 40 IJAB biogenic,in-vitro COc1ccc(CNCC[C@@]2(c3ccccc3OC)CCO[C@@H](C(C)C)C2)cc1OC 5341660 OLCUFNQLHQAXSR-CLJLJLNGSA-N 427.585 4.965 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1 8904199 YYKUJNFMNJEIMU-UHFFFAOYSA-N 446.956 4.965 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@H]12 9114657 AYAFRAWJLWWCNY-JYFHCDHNSA-N 425.536 4.505 0 40 IJAB COc1ccc(-n2nc3c(c2NC(=O)c2cccc(Br)c2)CSC3)cc1 9363783 ZGWLHJUWZJYVHG-UHFFFAOYSA-N 430.327 4.643 0 40 IJAB CCCSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1C 9390743 QZJGRMBCHUXPQX-UHFFFAOYSA-N 430.961 4.670 0 40 IJAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)NC3CCCC3)c3ccccc32)cc1C 9394728 NDDFYBSISSMJKW-UHFFFAOYSA-N 449.620 4.839 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 9453540 AZTQXVGECRMBBE-UHFFFAOYSA-N 429.442 4.860 0 40 IJAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9463512 LTWIOJOKKOAJRT-VIOKTNGOSA-N 431.985 4.693 0 40 IJAB CC(=O)c1sc(NC(=O)COc2ccc(F)cc2Br)nc1-c1ccccc1 9494993 MHFHZQBVUGLROK-UHFFFAOYSA-N 449.301 4.932 0 40 IJAB CC(=O)c1cccc(Nc2nc(Nc3ccc(C(C)C)cc3)nc(N3CCOCC3)n2)c1 9708862 NKMGXUBRRPNNHN-UHFFFAOYSA-N 432.528 4.521 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2OC)o1 9960773 DFHAEBIUIRLKAZ-UHFFFAOYSA-N 427.507 4.676 0 40 IJAB COc1cccc(C(=O)Nc2c(C(=O)Nc3cc(OC)ccc3OC)oc3ccccc23)c1 10246499 DORLNUWSXYLCOO-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](C)SCc1ccc(Br)cc1 11657797 MLKGDPRXUKRRNL-GFCCVEGCSA-N 437.359 4.677 0 40 IJAB CCOc1ccc(Oc2ccccc2NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 12605780 HBPFCBOFLCLEKZ-UHFFFAOYSA-N 438.505 4.563 0 40 IJAB Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)cc2s1 12613494 ZKEMBWRDJHOTHR-UHFFFAOYSA-N 441.509 4.797 0 40 IJAB C[C@H](CNC(=O)[C@@H](C)Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1 12768392 YZJQCSBHEOAROB-ZIAGYGMSSA-N 446.370 4.900 0 40 IJAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1 12881725 KRTVLOQWVVMOEL-MRXNPFEDSA-N 426.517 4.589 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)n1C 13128221 HYGPSVXNFGBFRH-IBGZPJMESA-N 442.541 4.582 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cc1cccs1 13498152 GDWRLPGKQFVQQL-QHCPKHFHSA-N 440.540 4.852 0 40 IJAB Cc1ccc(CN(c2ccc3sc(C(=O)NCCC(C)C)cc3c2)S(C)(=O)=O)cc1 13584274 FCLSSYPYXNJUNQ-UHFFFAOYSA-N 444.622 4.952 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCSc3ccccc32)ccc1Cl 14244119 KQLZZRALBTUZET-UHFFFAOYSA-N 439.002 4.513 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1 14253425 SLZVQNWVTMBJEZ-UHFFFAOYSA-N 427.529 4.908 0 40 IJAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)c1 14273425 XMUGTAYHSJFWDE-UHFFFAOYSA-N 443.975 4.830 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Cl)c1)N(CCCn1ccnc1)C3=O 15671150 JBKZGEXEYKLAIV-OAQYLSRUSA-N 433.895 4.587 0 40 IJAB CCCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccccn2)C1 19503594 ADDDYKSVRQDJTM-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3ccc(C)cc3)cc2)CCCN(C(=O)c2ccccn2)C1 19528631 CXMYCPLSDZPBOA-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB COc1ccc(F)cc1-c1ccccc1CC1(C(=O)NCCc2ccncc2)CCOCC1 19561806 XXJNQQZIRUNAMI-UHFFFAOYSA-N 448.538 4.595 0 40 IJAB Cc1cc(C)n(CC(=O)N2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)n1 19573324 ZBCKPLNIVVHCIT-HNNXBMFYSA-N 449.477 4.585 0 40 IJAB CC(C)NC(=O)c1cc([C@@H]2CCN(C(=O)C(C)(C)c3ccccc3F)C2)nc2ccccc12 19761135 UNMGKHPMBKHAGP-GOSISDBHSA-N 447.554 4.806 0 40 IJAB Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)cccc2C(C)C)C1 19858182 VYZQOXJSIHMRKJ-FQEVSTJZSA-N 428.598 4.607 0 40 IJAB COc1ccc2[nH]c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 19944168 AQLUGDDNIPVPIY-UHFFFAOYSA-N 425.532 4.724 0 40 IJAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20105009 ZBJUBIZSFLJOJT-LJQANCHMSA-N 444.597 4.781 0 40 IJAB CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22274443 KOAFEHQTKLFWKT-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CC(C)c1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1 23682669 GGPVZERGAJSAPO-UHFFFAOYSA-N 432.568 4.573 0 40 IJAB Cn1c(C(=O)Nc2ccc(-c3nccs3)cc2)cc(Br)c1Br 24745673 VTJBEABEYLFKRZ-UHFFFAOYSA-N 441.148 4.926 0 40 IJAB Cc1ccc2c(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)oc2c1 27794018 INJSCNQJHAHAMA-UHFFFAOYSA-N 427.507 4.559 0 40 IJAB C[C@@H]1CCc2[nH]c3c(C(=O)NCc4cccc(NC(=O)c5cccnc5)c4)cccc3c2C1 30871441 NEQHIZWGBNHJOD-QGZVFWFLSA-N 438.531 4.870 0 40 IJAB Cc1nc(NC(=O)COc2ccc(Cl)cc2)sc1-c1nc(-c2cccs2)no1 31817053 KJUIEXMCECVYPE-UHFFFAOYSA-N 432.914 4.901 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)NCC(F)(F)F 33660140 LWDNIUXVPRYDOG-RAXLEYEMSA-N 446.450 4.618 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CCn1c(=O)cc(C(F)(F)F)c2cn(C(C)C)nc21 36621447 NXECWCNQJGEXLC-UHFFFAOYSA-N 440.853 4.788 0 40 IJAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3ccc(C)c(F)c3)cc(=O)n2o1 41077225 LLORMWXINNXDJU-UHFFFAOYSA-N 441.846 4.528 0 40 IJAB Cc1cc2nc(CSc3ccccc3NC(=O)Nc3ccc(F)cc3F)cc(=O)n2o1 41089698 ADWYAHGWLXZICM-UHFFFAOYSA-N 442.447 4.810 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1ccccc1C(F)(F)F 44920734 VDJYKPOETKNDFI-QGZVFWFLSA-N 444.413 4.887 0 40 IJAB CSc1ccc([C@H](C)NC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)cc1 48362606 NQGDELDEUIEYGK-KRWDZBQOSA-N 425.575 4.873 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 57316836 FPBYYDKIOCNDMA-UHFFFAOYSA-N 445.563 4.795 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1 57489078 NZILAXNNEAEKRI-UHFFFAOYSA-N 441.603 4.801 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cccc3cccnc23)C1 72352451 KZZULRPOLYQSQE-IBGZPJMESA-N 445.588 4.815 0 40 IJAB C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)CCCc2nc3ccccc3s2)C1 79102591 HJYGUJINQJRGME-IRXDYDNUSA-N 431.602 4.771 0 40 IJAB Cc1c(C(=O)Nc2cnc(-c3ccccc3)nc2)c(=O)oc2ccc(Br)cc12 89568189 XLBIQIUZPRIUIM-UHFFFAOYSA-N 436.265 4.573 0 40 IJAB O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCCN(CC(F)F)CC1 95452749 VWNVTQLUSJCITG-UHFFFAOYSA-N 429.442 4.561 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3ccncc3C)CC2)on1 100743870 IQKPKGZCPSHSFS-KDURUIRLSA-N 433.556 4.971 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)c(C)c1 219109473 PKZLPOSMCMZSDW-SFTDATJTSA-N 437.005 4.769 0 40 IJAB Cc1cccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 223916186 NFMOOAURCNBVGV-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cc(C)cc(C)c1 223932225 WOWQOKAOFAXRSG-SFHVURJKSA-N 445.401 4.552 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1Cl 224074109 DJLWOBUHAIXZOY-SFTDATJTSA-N 442.972 4.574 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224280440 RQENKVRKUYQKHX-IBGZPJMESA-N 430.589 4.557 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 224767440 HPOLYLPIWVRBKD-QFIPXVFZSA-N 448.579 4.778 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1OC 225178209 VOBWGRDHHUNTQF-DHIUTWEWSA-N 449.580 4.561 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 225571242 RXUYHXAHPFXGNJ-XMMPIXPASA-N 434.967 4.577 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)c1 225651359 HGHVDWFUXHJECG-ZEQRLZLVSA-N 447.608 4.774 0 40 IJAB COc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccc(Cl)cc1 226336283 IPRZHIIMQWUDMW-QPJJXVBHSA-N 444.652 4.630 0 40 IJAB Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2cccnc2)C[C@H]2CCCO2)cc1 245227117 ASKNATCSARYNTB-RPBOFIJWSA-N 446.599 4.652 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN(C(=O)c4c(C(C)C)noc4C)C3)n2)s1 257214143 CKSRXOBQEINHBN-HNNXBMFYSA-N 440.573 4.679 0 40 IJAB O=C(O)c1cnc(N2CCCC[C@@H]2CCc2ccccc2)nc1COc1ccc(F)cc1 257260240 LBXQNAXXLHBCPA-HXUWFJFHSA-N 435.499 4.885 0 40 IJAB CCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccc(C)cc1 408564617 ZXJYNZSXRHBVIW-IZHYLOQSSA-N 440.565 4.874 0 40 IJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 408694469 ICLWNGHUZAUREF-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB Cc1cc(OCC(=O)N2N=C(C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)ccc1Cl 408954969 NYKNYAOOWFURKY-MRXNPFEDSA-N 442.812 4.548 0 40 IJAB Cn1cc(/C=C/NN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 408966836 OKLZDTJCBJPUEP-WTDPPXNJSA-N 445.522 4.546 0 40 IJAB O=C(N1CC[C@H](c2ccccc2Cl)S(=O)(=O)CC1)C1(c2cccs2)CCCC1 575414895 PGMAIPORBSQORO-GOSISDBHSA-N 438.014 4.602 0 40 IJAB CCC[C@@H](C)C(=O)N1CC2(CCOCC2)c2cc(-c3ccc4c(c3)NC(=O)CO4)ccc21 585105740 HOWGSPUSYBJOMS-QGZVFWFLSA-N 434.536 4.516 0 40 IJAB O=C1CCCN1c1ccc(NCc2c[nH]nc2-c2ccc(Br)s2)cc1F 1655867977 RRNPMAQDPKQFFY-UHFFFAOYSA-N 435.322 4.779 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccccc2F)c1C 872058 ZHWLAAJXKCYPQJ-UHFFFAOYSA-N 430.432 4.626 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 872655 FISBIBBHZDPDMG-UHFFFAOYSA-N 441.862 4.819 0 40 IJAB COc1cc(NC(=S)NC(=O)c2oc3ccccc3c2C)ccc1NC(=O)c1ccco1 893594 AZLGXLXLPONWNX-UHFFFAOYSA-N 449.488 4.722 0 40 IJAB COc1ccc(CNC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1326298 XBFDGNWSSXWYOQ-CYBMUJFWSA-N 427.595 4.542 0 40 IJAB COc1ccc(CN(Cc2ccc(C)cc2)C(=O)c2cc3cccc(OC)c3oc2=O)cc1 1342146 XQEQPVPEIATRLC-UHFFFAOYSA-N 443.499 4.961 0 40 IJAB CC(C)CNC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2291897 PZMYASOZOAUASJ-UHFFFAOYSA-N 428.323 4.849 0 40 IJAB Cc1cccc(NC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)c1 2366473 UCVLVJBHLVRKOT-UHFFFAOYSA-N 425.467 4.915 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cccc(Cl)c1 2691101 MHSBIBJHBCGNNJ-UHFFFAOYSA-N 439.920 4.545 0 40 IJAB CCOC(=O)c1sc2ncn3nc(COc4ccc(Cl)c(Cl)c4)nc3c2c1C 2791199 KATUIEUSRTUKIO-UHFFFAOYSA-N 437.308 4.710 0 40 IJAB CN(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 3215312 TUIPONWURDUEQX-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB Cc1cc(I)ccc1NC(=O)COC(=O)c1cccc2ccccc12 3276026 ADEUVIWPEUSJCH-UHFFFAOYSA-N 445.256 4.548 0 40 IJAB COc1cc(OC)c(C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1OC 3329294 IZZHYZRUBCTFEM-RUZDIDTESA-N 445.471 4.975 0 40 IJAB CCN(C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1ccccc1 3379679 VZJGJGLIOUKAMH-MRXNPFEDSA-N 444.004 4.689 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccccc1 3671648 MDUMRNZKZQPHNM-XSFVSMFZSA-N 431.419 4.788 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCO2 8746010 KQXOCHUQTNJYRW-UHFFFAOYSA-N 435.530 4.623 0 40 IJAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)cc1 8922486 RTSZNFQPLBTQNJ-MHZLTWQESA-N 429.516 4.525 0 40 IJAB COc1cccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 9250375 JNNVLGRCXNAKSU-UHFFFAOYSA-N 436.533 4.633 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(F)c2)N1C[C@H](O)c1ccccc1 9344846 GYMSSNWHVYYXQN-SIKLNZKXSA-N 449.865 4.864 0 40 IJAB Cc1c(C)n(-c2cccnc2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 9409892 MCTZLZFKIMMWKZ-UHFFFAOYSA-N 427.493 4.514 0 40 IJAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1 9425933 CLLXHDYYNOMGRD-ZVLVQXPOSA-N 442.298 4.567 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2C)cc1 9444348 NSFASMHBSJHZMY-KSZLIROESA-N 428.554 4.569 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc(Cl)c1Cl 9493467 WWMLZYVNMHJPGX-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB O=C(CSc1nnc(NC2CC2)s1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9831830 WWZCNDNYDPIYGI-UHFFFAOYSA-N 448.577 4.696 0 40 IJAB CCOC(=O)c1c([C@@H]2COc3ccccc3O2)csc1NC(=O)c1ccc(OC)cc1 9860896 QRQUFWGAXLLPTL-IBGZPJMESA-N 439.489 4.698 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@@H]3CCCc4ccccc43)nc2n1 9873853 USPYHHJQSNLUHN-JOCHJYFZSA-N 443.576 4.841 0 40 IJAB O=C(CCCSc1ccc(Cl)cc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1 9910971 AXLXACLMAZRTLT-UHFFFAOYSA-N 431.901 4.672 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc(/C=C/c2ccccn2)c1 9963786 VIWTZLSEAQAELD-VAWYXSNFSA-N 447.560 4.597 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c1 10255584 PZRPQPQHWNXWTD-UHFFFAOYSA-N 434.492 4.754 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10327559 CPOLSTZEQANOJD-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc(C(F)(F)F)cc1 10499873 HCZKXUXNYLFQBP-UHFFFAOYSA-N 433.455 4.918 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)N3CCC(c4nc5ccccc5s4)CC3)cnc12 10746677 RNBFBRNTVPVSRM-UHFFFAOYSA-N 446.576 4.501 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)cc1OC 12248587 FORICHQXKBFIHR-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB CCc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12413310 MEWVNUVJCYXWOW-RUZDIDTESA-N 432.520 4.868 0 40 IJAB CC(C)[C@H](NCC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCCO2 12555918 PTJANPMZCMJANP-SANMLTNESA-N 437.584 4.764 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 12795169 FPEBFHKLGLHQEN-UHFFFAOYSA-N 441.531 4.620 0 40 IJAB Cc1oc2cc3oc(=O)c(CC(=O)NC[C@H]4CCCO4)c(C)c3cc2c1-c1ccccc1 12886784 VDZHVRULTYAQNF-GOSISDBHSA-N 431.488 4.661 0 40 IJAB biogenic Cc1cc2oc(=O)cc(CN(C)CC(=O)Nc3ccc(Br)cc3C)c2cc1C 12931310 IZYDCZRWEPTUEO-UHFFFAOYSA-N 443.341 4.551 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N2[C@@H](C)CCC[C@H]2C)n1-c1ccccc1 13076191 OOPKBZCJCHEXRZ-HDICACEKSA-N 436.581 4.825 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 13138356 ANLHXYQPXAETME-HNNXBMFYSA-N 431.414 4.692 0 40 IJAB Cc1ccc2c(c1)cc(CN(C(=S)NC1CCCCC1)C1CCCCC1)c1nnnn12 13568267 KHUXXOGPAPLIKL-UHFFFAOYSA-N 436.629 4.928 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2n[nH]c(=S)n2-c2ccccc2)c2ccccc2)cc1 13570878 HQLXSKLOAKSDSR-UHFFFAOYSA-N 436.562 4.634 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)/C=C/c1cc(C)n(C2CC2)c1C 14111237 PXGKECNMVYPQFN-BJMVGYQFSA-N 444.373 4.621 0 40 IJAB Cc1[nH]c2[nH]n(-c3nc4ccccc4s3)c(=O)c2c(=O)c1Cc1cccc2ccccc12 14607083 MBIJLPSZBAZRRV-UHFFFAOYSA-N 438.512 4.669 0 40 IJAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(-c2ccc(F)cc2)o1 16061410 GIJZVSJBPSVISQ-UHFFFAOYSA-N 431.261 4.559 0 40 IJAB Cc1noc2nc([C@@H]3CCCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)cc(C(F)(F)F)c12 19564051 MGDFUKZDTAJBLN-GFCCVEGCSA-N 435.450 4.590 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)CC2CCCCC2)C1 19579903 IXOFHWDKGIAEIF-HHHXNRCGSA-N 433.596 4.568 0 40 IJAB CCN(CC)[C@H]1C[C@@H](c2ccc(NC(=O)c3cnn4cc(C)cnc34)cc2)O[C@@H](C(C)C)C1 19711873 ZEKFORQNQWXWAM-JRFVFWCSSA-N 449.599 4.877 0 40 IJAB C[C@@H]1CCCN(Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)C1 20109037 KZDWSVOIHHHZOO-LJQANCHMSA-N 445.529 4.900 0 40 IJAB Cc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)oc2c1C(=O)CCC2 20546982 MZIYJKRIECCIAS-UHFFFAOYSA-N 428.532 4.654 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 22512882 FTNXYNNDCBFIHP-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Cc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1 23157207 AVSWXBCZFMFQQP-QFIPXVFZSA-N 447.608 4.840 0 40 IJAB CCCc1ccc([C@H](NC(=O)c2cccc(NS(=O)(=O)CC)c2)c2cccs2)cc1 29547428 PBNJIKYTKFLGIS-QFIPXVFZSA-N 442.606 4.982 0 40 IJAB Cc1cc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC2)nc2ccccc12 31808256 ZYZOXCYASVNWOB-HSZRJFAPSA-N 434.927 4.626 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccccc1C(=O)c1ccc(F)cc1 32753162 KDQWIGPJMBUGBA-UHFFFAOYSA-N 427.479 4.574 0 40 IJAB O=C(CN1CC=C(c2ccc(O)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 32851111 NCXQYXBPKNJFDC-OAQYLSRUSA-N 449.601 4.982 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3ccc(C)c(C)c3)C2=O)o1 33737731 SJVRXAASNBXHGT-UDWIEESQSA-N 436.489 4.710 0 40 IJAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2cccnc2)cc1 35291680 OORALCIYJQKXTL-UHFFFAOYSA-N 433.512 4.762 0 40 IJAB CCc1ccc(NC(=O)CSC2=NC3(CCN(CC)CC3)N=C2c2ccccc2)cc1 35372650 METOOJHALKIELK-UHFFFAOYSA-N 434.609 4.634 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(F)cc2)c1 36616176 ZGIVHSJFJGKSOB-OAHLLOKOSA-N 448.498 4.685 0 40 IJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 44900452 QLQNUNICQXTDLH-AUSIDOKSSA-N 432.520 4.545 0 40 IJAB O=C(c1cc(=O)c2ccccc2o1)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1 49432806 HPNGDKYNKUYNHG-UHFFFAOYSA-N 440.908 4.740 0 40 IJAB CN(C(=O)COC(=O)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1)c1ccccc1 58167022 MBODTWJNDZNBPS-UHFFFAOYSA-N 430.435 4.968 0 40 IJAB Nc1nc2c(N3CCN(C(=O)c4cc(Cl)ccc4Cl)CC3)c(Cl)ccc2s1 72230246 UAVPGRGYRZFXJZ-UHFFFAOYSA-N 441.771 4.801 0 40 IJAB COc1cccc(CN2CCC(c3nnc([C@H]4CCCCN4C(=O)CC(C)C)o3)CC2)c1 72344945 HYZQOALLSCQCIR-JOCHJYFZSA-N 440.588 4.558 0 40 IJAB COc1cc2c(cc1CN1CCC([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC1)CCC2 72394600 IFPXAOUUIKFRHF-JOCHJYFZSA-N 441.641 4.756 0 40 IJAB O=C1COc2c(cccc2C(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccccn2)N1 78500039 YYGKXMJSJKPKHZ-UHFFFAOYSA-N 442.302 4.562 0 40 IJAB CN(Cc1csc(Br)c1)C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 83862040 SJXZBFMBHCUSIP-ZDUSSCGKSA-N 445.791 4.626 0 40 IJAB COc1ccc(NC(=O)Nc2ccccc2-c2nnc(-c3ccc(C)cc3)c(O)n2)cc1 97105455 XUFYYACMHLYHOD-UHFFFAOYSA-N 427.464 4.872 0 40 IJAB CCCCN1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 101452704 CFQMZJGTRPLWLR-GPJHCHHRSA-N 448.950 4.598 0 40 IJAB Cc1cccc(-c2csc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)c2C(=O)OC(C)C)c1 102344444 VLTWGNINTMPOKA-DKKFBQAASA-N 439.533 4.750 0 40 IJAB O[C@@H](COC(c1ccccc1)c1ccccc1)CN1CCN(/C=C/Cc2ccccc2)CC1 103451877 LKXIDJYWNIDXLJ-QXTIMZJGSA-N 442.603 4.528 0 40 IJAB CN(c1ccccc1C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 115258438 LLZPGVKQESHIEI-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB CSc1cccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 220068759 WLPBYDBUWBHIJH-UHFFFAOYSA-N 442.562 4.606 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)c(C)c1 223042658 RHVZKIMATATHMF-AZUAARDMSA-N 449.016 4.543 0 40 IJAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223202621 RFPZDQOYSQKCER-SANMLTNESA-N 446.566 4.781 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 224068878 SZJADSROKOCUFK-HXUWFJFHSA-N 430.614 4.907 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1)c1ccccc1C 224164018 SDVPEEFWLLSDKJ-JOCHJYFZSA-N 440.540 4.840 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224233778 XRXCPMKIISOREU-FQEVSTJZSA-N 445.003 4.834 0 40 IJAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1 225032046 UOCZMGWNABPFSQ-PKTZIBPZSA-N 446.576 4.574 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1C 225153747 QGGNOQZHLHALLP-GOTSBHOMSA-N 433.581 4.563 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc(-c4ccsc4)cc3)ccc21 225615235 KNLPGPDESNESIK-UHFFFAOYSA-N 426.563 4.770 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Cl)cc1N 226349817 KPWYXNRCLIPMQY-UHFFFAOYSA-N 434.515 4.708 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3ccncc23)C1)C1(c2ccc(F)cc2)CCCC1 257206030 BBOCBOAUDQJFLT-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB Cc1ocnc1C(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2 257308721 TXVVUHKVUYVUTQ-FXAWDEMLSA-N 430.932 4.808 0 40 IJAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4CCC[C@H](C)C4)cc3)CCOCC2)c1 260814499 JSDQSUNKDQDPCK-QFIPXVFZSA-N 436.596 4.793 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Oc2ccccc2)cc1 408598219 YBZQJNIIAMMBRN-UHFFFAOYSA-N 438.549 4.737 0 40 IJAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(C(F)(F)F)c1 408704753 SHMZOAIQKPCSHZ-UHFFFAOYSA-N 434.439 4.786 0 40 IJAB CCn1c(NC(=O)c2cnn(-c3ncccc3Cl)c2C(F)F)nc2cc(F)ccc21 544089056 XTRMIITWKOLKKB-UHFFFAOYSA-N 434.809 4.619 0 40 IJAB CC1(C)C[C@@H](O)c2cccc(NC(=O)c3c[nH]nc3-c3cccc(OC(F)F)c3)c2O1 1648131289 KJBMPEUIKJYUCV-QGZVFWFLSA-N 429.423 4.525 0 40 IJAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 738592 FYGHSYMDIZKIDN-UHFFFAOYSA-N 427.548 4.772 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(Br)c2)n2ncnc2N1 954663 MTFSJCCFDJKMFZ-KRWDZBQOSA-N 444.720 4.622 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCCCC4)n12)CC[C@@H](C)C3 1376533 SDMOOSSRDGFLLC-CQSZACIVSA-N 443.642 4.692 0 40 IJAB CCOC(=O)[C@H](Cc1ccc(F)cc1)c1ccnn1-c1ncc(C(F)(F)F)cc1Cl 1392732 FYQSAHMIVCPRPU-OAHLLOKOSA-N 441.812 4.968 0 40 IJAB COc1cc(C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)ccc1OC(C)C 2617296 BLYLDDDUIJFUFT-UHFFFAOYSA-N 425.481 4.582 0 40 IJAB CCCn1c(C)cc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)c1C 2626279 IQKIPPGUWPEMMB-UHFFFAOYSA-N 429.542 4.917 0 40 IJAB O=C(Nc1ccccc1N1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccs1 3217382 NIAONMDQQWNERG-UHFFFAOYSA-N 430.533 4.690 0 40 IJAB Cc1cc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2c2ccccc12 3274187 PYOAIWXENPRPCP-UHFFFAOYSA-N 445.317 4.823 0 40 IJAB CC(C)(C)c1ccc(C(=O)Oc2ccccc2NC2=NS(=O)(=O)c3ccccc32)cc1 4064314 DZRJJMXYKYCXJM-UHFFFAOYSA-N 434.517 4.764 0 40 IJAB CCC(C)(C)c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2 5645378 QELUEVPRKYGLFJ-UHFFFAOYSA-N 430.541 4.636 0 40 IJAB CCCCNC(=O)NS(=O)(=O)c1cnccc1Sc1c(Cl)ccc(C)c1Cl 6059932 FGOVJONHWWWBAW-UHFFFAOYSA-N 448.397 4.636 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)NCCC1=CCCCC1 6531318 CBDDPWRRZZVVTR-QGZVFWFLSA-N 425.598 4.999 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1 8831440 FOFAAGGEAGMOBM-UHFFFAOYSA-N 445.500 4.821 0 40 IJAB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)NCc1ccccc1 8965897 XTFIMJHDXLICIB-SFHVURJKSA-N 446.551 4.794 0 40 IJAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 9064580 BNVIUMRJKPLKBM-UHFFFAOYSA-N 444.896 4.742 0 40 IJAB Cn1c(SCC(=O)NCCC(c2ccccc2)c2ccccc2)nnc1-c1ccccc1 9120124 JUTCKGPZQRMJES-UHFFFAOYSA-N 442.588 4.913 0 40 IJAB Cc1ccccc1N1CC(=O)N(c2ccc(Br)cc2)[C@H](c2cccs2)C1=O 9130093 RTOCZVIPEFBLCD-HXUWFJFHSA-N 441.350 4.940 0 40 IJAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 9237172 JLIRMWWVNHXXAR-RTWAWAEBSA-N 445.523 4.790 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c(C)c3)s2)c1 9365429 VPIRQFXEEFDLJU-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCCC3)cc21 9435585 AOIWKDKAWYSZBE-UHFFFAOYSA-N 442.556 4.682 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)COc3cccc(Br)c3)n2)c1 9500388 ZRNWHLHKTDRTSO-UHFFFAOYSA-N 449.326 4.607 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1C(F)(F)F 9562923 SHLUQNPAAPOIDK-UHFFFAOYSA-N 438.446 4.592 0 40 IJAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3nc4c(C)cccc4s3)cs2)cc1 9628043 RMADKCPXKNJJOZ-UHFFFAOYSA-N 438.534 4.503 0 40 IJAB COc1ccc(CCN(C)C(=O)C2CCN(C/C(C)=C/c3ccccc3)CC2)cc1OC 9659402 YDBZIOFIZYSIMZ-DYTRJAOYSA-N 436.596 4.520 0 40 IJAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(C)cc3c2=O)cc1 9855742 MJHQRDYVBCOUHV-UHFFFAOYSA-N 442.490 4.881 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 12137864 CVVHUOBKPGHQKR-UHFFFAOYSA-N 438.549 4.941 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)N1CCc2ccccc21 12376606 WLCSNKZRAFVKRG-UHFFFAOYSA-N 426.545 4.675 0 40 IJAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)C1=O 12567487 ZZZIIJIFNMFRQI-RUZDIDTESA-N 436.483 4.721 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1 12636839 SMAHBCCXUQYRII-IBGZPJMESA-N 442.972 4.803 0 40 IJAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(Cl)c2)cc1 12637911 UHNNBJDFOOZOHB-LJQANCHMSA-N 442.972 4.803 0 40 IJAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C(C)=O)c1 12981666 FSZKFQVKQJAKRL-SFHVURJKSA-N 439.364 4.686 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)NCc1ccccc1Cn1cccn1 13003662 MVLYCVMTJWGQGS-UHFFFAOYSA-N 432.549 4.759 0 40 IJAB COCCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1 13689216 UXZHMOWNLBYRGH-UHFFFAOYSA-N 440.565 4.535 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)Oc1ccccc1Cl 13870854 IKNIHLAYIIOFJX-CQSZACIVSA-N 446.960 4.831 0 40 IJAB COc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2C[C@H](C)C[C@@H](C)C2)c1 16689802 XWRVZWIVFZCVJE-SPYBWZPUSA-N 438.553 4.832 0 40 IJAB O=C1CC[C@]2(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)Sc3ccccc3N12 17579139 BXSJGJWPFYIETO-HXUWFJFHSA-N 429.473 4.656 0 40 IJAB O=C(C[C@H]1SC(c2cc3ccccc3oc2=O)=NC1=O)Nc1cc(Cl)cc(Cl)c1 18992442 CQZIXCZVUDGKAX-MRXNPFEDSA-N 447.299 4.517 0 40 IJAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)Cc3ccccn3)cc2N1 19451188 CULBDYZSQUECGW-YTQUADARSA-N 435.494 4.518 0 40 IJAB COc1ccc2c(c1)c(CN1CCC(NC(C)=O)(c3ccc(F)cc3)CC1)cn2C(C)C 19454786 DGRIOZXQIUTKPV-UHFFFAOYSA-N 437.559 4.997 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(F)c2)n1 19525640 FFKMWQXRSCHVAZ-NRFANRHFSA-N 434.515 4.545 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(=O)N(C)C)CCN(C(=O)[C@@H]3CC=CCC3)C2)cc1 19579772 SFAXTMSGJAULHQ-QDPGVEIFSA-N 446.591 4.568 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)Cc2ccccc2)C1 19580002 GUBTXRZZQBUQIK-SANMLTNESA-N 432.589 4.507 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C)cc1I 19642086 WFHAEWWMWLSFGJ-UHFFFAOYSA-N 444.725 4.688 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 19645972 VQFXYLLAYOVQJW-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB Cc1cc(C(=O)N2CCC(c3ccc(Cc4cccc(Cl)c4)cn3)CC2)nc(N(C)C)n1 19690465 AXVADGADOCHDJY-UHFFFAOYSA-N 449.986 4.510 0 40 IJAB Cc1cc(-c2cncnc2)cc(C2CCN(Cc3cc4ccccc4nc3N(C)C)CC2)n1 19692194 AOQCYRRQCMTRJX-UHFFFAOYSA-N 438.579 4.841 0 40 IJAB Cc1nc([C@@H]2CCCCN2CCc2ccccc2)ncc1C(=O)NCc1ccc(F)cc1 19764985 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CC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 36067588 QLQNTSIMNAJBSN-NHCUHLMSSA-N 437.005 4.788 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(Cc2cccc(Cl)c2)CC1 39762736 JAXSYXRYGWBJDP-UHFFFAOYSA-N 439.987 4.817 0 40 IJAB O=C(NCc1ccccc1Cn1cccn1)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1 48325009 YACTXTHPVAEBSH-SFTDATJTSA-N 428.561 4.907 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 57472632 YWXYOTIIMHDAPZ-UHFFFAOYSA-N 444.000 4.839 0 40 IJAB Cc1ccc(NC(=O)CN2CCC[C@@H]2[C@@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1 58434842 ZMFJFVWMLQEKEL-ZJSXRUAMSA-N 426.004 4.964 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@@H](c3cc(-c4ccc(OC)cc4)cc(C)n3)C2)s1 72370025 HKOGMNWUQRIBCU-GOSISDBHSA-N 436.581 4.892 0 40 IJAB COc1ccc(CCC(=O)N2CCN(c3nc4c(C(F)(F)F)cccc4s3)CC2)cc1 77101066 WYPGRFUTODOPAZ-UHFFFAOYSA-N 449.498 4.605 0 40 IJAB CN1C(=O)c2cc(NC(=O)c3nc(Cl)ccc3Cl)ccc2Sc2ncccc21 96232591 ORGHUEIKCOHFRG-UHFFFAOYSA-N 431.304 4.777 0 40 IJAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 108893121 APCTUXQXLFPWQV-SFHVURJKSA-N 442.968 4.721 0 40 IJAB C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118917389 PZNPHSFXILSZTM-VKLHGKODSA-N 432.645 4.765 0 40 IJAB in-man CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 216471550 QMSUTCIAHYTZIZ-QFIPXVFZSA-N 438.549 4.900 0 40 IJAB COc1ccc(CNC(=O)c2ccc(OCc3ccccc3Cl)cc2)c(OC)c1OC 218989086 MJRPBHNGOOMLAS-UHFFFAOYSA-N 441.911 4.875 0 40 IJAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 223282038 JENICTSPHPCPNX-LOSJGSFVSA-N 441.604 4.560 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl 223370986 YLZUKVVSIZFDMI-SFHVURJKSA-N 445.749 4.882 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NCC(C)C)c2ccccc2)cc1 223558108 FBRVAGVWJXENJS-MHZLTWQESA-N 444.575 4.780 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)o1 223633611 RQSYUTANMDEBAZ-RTWAWAEBSA-N 427.957 4.658 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224077324 OMNZWGBTQAWNQO-GOSISDBHSA-N 433.017 4.763 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1C 224102593 YSNAICQNJFPPIF-UHFFFAOYSA-N 434.511 4.684 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSc1ccccc1 224367199 FFKYDSTVQKUZNB-QFIPXVFZSA-N 428.573 4.784 0 40 IJAB C[C@@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 224430179 XKWOMORRBPDLQJ-QGZVFWFLSA-N 442.968 4.652 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1 224577355 APAARFYDMITGPA-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224704900 OHADPYPFBNHMFX-IBGZPJMESA-N 442.987 4.893 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224767062 XBIHRCJAEASRJJ-SANMLTNESA-N 444.575 4.539 0 40 IJAB Cc1cc(Cl)ccc1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224771040 YMOYOLOWFGBLPP-UHFFFAOYSA-N 449.016 4.925 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224932851 DUTCBZJZLZYQTL-AREMUKBSSA-N 446.566 4.923 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 225095214 ZGJGSZDDSZYPFR-LEWJYISDSA-N 426.626 4.869 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccccc2)c1 225936900 DMLQRFLFGONAJY-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2)C1(c2ccccc2F)CCOCC1 257225190 FFFMEBMAEHDWPK-VXKWHMMOSA-N 447.554 4.534 0 40 IJAB COc1ccc(CCN(CC(=O)O)C(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)cc1 257271527 MYQZCXMTSXTMKP-UHFFFAOYSA-N 442.515 4.921 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 260830819 IETJRVKACIIKKI-ZHRRBRCNSA-N 449.016 4.641 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cc2c(N3CCCC3)nc(SC)nc2s1 408635437 BEUWBHUYVYBOMH-UHFFFAOYSA-N 434.974 4.928 0 40 IJAB O=C(NCc1ccccc1)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408692064 COCALUOKZVIFMI-UHFFFAOYSA-N 433.309 4.627 0 40 IJAB CCc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409024731 GSSLRQWCYBDORK-UHFFFAOYSA-N 446.931 4.876 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccccc2Cl)cc1 409067350 XTDQYXJFDYWUBN-UHFFFAOYSA-N 449.016 4.678 0 40 IJAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 409117763 PALZDQMZPTZRPK-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1 409330668 LSRVPGOFHVQJJL-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB O=C(c1ccco1)N1CCCC[C@@H]1c1nc(Cc2ccc(OCc3ccncc3)cc2)no1 564228186 QYSHBQMIXJVDDL-OAQYLSRUSA-N 444.491 4.595 0 40 IJAB O=C1C[C@@H]2CCN(CC3CCCC3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646159 CUGKYCUUANKEJN-GOTSBHOMSA-N 426.601 4.820 0 40 IJAB COc1ccc(-n2c3c(cc(C(=O)Nc4cccc(C)c4)c2=O)C(=O)CC(C)(C)C3)cc1 809731 BLSVKORJDOOXEY-UHFFFAOYSA-N 430.504 4.562 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 1018462 LQSRQDJWGNJZOO-UHFFFAOYSA-N 442.915 4.580 0 40 IJAB Cc1ccc(-n2c(CNc3cccc(Cl)c3)nnc2SCC(=O)OC(C)C)cc1 1222352 PXAUQWRXMAUEIB-UHFFFAOYSA-N 430.961 4.885 0 40 IJAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccccc2)cc1 1333140 GWRJDLGNTRLNAV-DEOSSOPVSA-N 440.478 4.951 0 40 IJAB Cc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)n2)o1 1359487 MCKRYDHFMDFWJD-UHFFFAOYSA-N 429.542 4.504 0 40 IJAB O=C(c1cc2ncc(C(F)(F)F)cc2s1)N1CCN(c2ccc(Cl)cc2)CC1 1401103 OVMRNJHZRFBBIH-UHFFFAOYSA-N 425.863 4.931 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccccc2)cc1 2100281 PBYXTSJTPXMCFP-DEOSSOPVSA-N 425.484 4.898 0 40 IJAB biogenic CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1 2427331 NCRRXQBPNUCONM-QHCPKHFHSA-N 432.564 4.978 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 2663923 BHBTWLJQTOAXNG-INIZCTEOSA-N 443.263 4.861 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(OC)cc1)cn2Cc1cccc(C)c1 2691869 GJXWPTIZUICSPD-UHFFFAOYSA-N 427.500 4.997 0 40 IJAB O=C(Oc1cccc2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3253731 PCHMUFCWEXMIDG-UHFFFAOYSA-N 429.925 4.887 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1Br 3290535 HJKKKXCNAKOGEC-UHFFFAOYSA-N 429.236 4.557 0 40 IJAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 8087703 AEYHFOQEBKTJCV-UHFFFAOYSA-N 428.598 4.522 0 40 IJAB Cc1noc(C)c1S(=O)(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 8767154 NTEMYDQUJKSLSW-GOSISDBHSA-N 429.929 4.537 0 40 IJAB COc1cc(C(=O)N(C)Cc2ccco2)cc(Br)c1OCc1ccccc1 8848833 NGYLAXTZTNUWFR-UHFFFAOYSA-N 430.298 4.902 0 40 IJAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(Cl)c3)cs2)c1 8851019 UCPFLVVNCGBTES-UHFFFAOYSA-N 447.969 4.717 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(CC)cc2)cc1OCCC 8867459 DUFHPBFUVWNNIP-UHFFFAOYSA-N 439.512 4.894 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c(OC)c1 8959981 WONBAOPUVAOKHC-UHFFFAOYSA-N 440.540 4.754 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c1 9236921 RZBSGOXCJDMENS-YADHBBJMSA-N 441.560 4.960 0 40 IJAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c1C 9238259 DASANNYKMLNWFL-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB O=C(NCCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1)c1ccccc1 9264895 WVICLGPFPLEFJN-UHFFFAOYSA-N 432.524 4.671 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 9487194 WGTIQMJBZMCVKS-JOCHJYFZSA-N 430.435 4.784 0 40 IJAB CCOc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NCCCOC)[nH]2)cc1 9674166 UWIWOOCRQBNCIC-UHFFFAOYSA-N 443.544 4.526 0 40 IJAB COc1ccc(C(NC(=O)CN2CCC[C@H]2c2cccs2)c2ccc(OC)cc2)cc1 9713061 MPVATQRJFDVSDM-QFIPXVFZSA-N 436.577 4.808 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1cccc(Cl)c1 9738794 DEMQGRLRTBZFAD-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2ccccc2s1 10187486 PRZUQTMGMMRLRK-UHFFFAOYSA-N 436.558 4.694 0 40 IJAB COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)Cc2cccs2)c1 10246603 VCPUSIBDISIGCH-UHFFFAOYSA-N 436.489 4.945 0 40 IJAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCC[C@@H]1c1nc2ccccc2[nH]1 10629217 GKXWNHKJVFMEPI-OAHLLOKOSA-N 440.750 4.505 0 40 IJAB Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)c2cc(C3CC3)on2)n1 12089201 GPHQOBKECZCZOP-UHFFFAOYSA-N 425.492 4.555 0 40 IJAB O=C(COC(=O)CSc1cc(Cl)ccc1Cl)NC12CC3CC(CC(C3)C1)C2 12555485 KDBUMLXRHSRXCZ-UHFFFAOYSA-N 428.381 4.714 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1-c1ccc(Cn2cccn2)cc1 12736409 IXHTXATXDUANLT-UHFFFAOYSA-N 438.531 4.687 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nnc1-c1ccccc1 12822237 VNGJKRJIVMCACJ-UHFFFAOYSA-N 444.564 4.759 0 40 IJAB Cc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2c(C)cccc2C)c1 12871504 JUUXIZOBCVULTC-HSZRJFAPSA-N 448.592 4.910 0 40 IJAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc(SC(F)(F)F)cc3)n2)C[C@@H](C)O1 12908454 JNMDDXKSLRDQQS-VXGBXAGGSA-N 431.505 4.617 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C 13096444 LGZJUABHDKVPLC-LAUBAEHRSA-N 444.597 4.928 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C[C@H]1OC(=O)c3ccccc31)CC2 13102452 IQRHBJXJOPTYNK-NTKDMRAZSA-N 449.528 4.541 0 40 IJAB O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1ccc2ccccc2c1 13275780 JOLJYUHJKDDZFQ-UHFFFAOYSA-N 427.547 4.864 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N(C(C)C)C(C)C)n12)CC[C@@H](C)C3 13499817 BKIFWFLOGJATLG-CQSZACIVSA-N 445.658 4.764 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccno1)c1ccccc1 13503546 MJZYPPOKVRFZDX-QHCPKHFHSA-N 429.451 4.518 0 40 IJAB O=C(CN1C(=O)CC2(CCCC2)C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 14169592 JOXSNDIWXRLNCC-UHFFFAOYSA-N 428.941 4.749 0 40 IJAB COc1ccc([C@@H](NCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c2ccccc2)cc1 14239973 ZICOERKKHJHPDU-MHZLTWQESA-N 440.547 4.815 0 40 IJAB COc1cc([C@@H]2CC(O)=Nc3c2sc(C(=O)O)c3-c2ccccc2)cc(OC)c1O 15082135 MTCPUMCYZHOIOJ-ZDUSSCGKSA-N 425.462 4.960 0 40 IJAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1 15978359 AESJAAMWBNAFMO-UHFFFAOYSA-N 429.929 4.899 0 40 IJAB COc1cccc(-c2nc(CN(C)CC(=O)Nc3ccccc3C(F)(F)F)cs2)c1 16634707 ZGRGAEMRSJXBDP-UHFFFAOYSA-N 435.471 4.908 0 40 IJAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 16729043 RFBULCSXPROYGC-JVVYVMHDSA-N 432.973 4.945 0 40 IJAB Cn1c(SCC(=O)NCCCc2ccccc2)nc2c(-c3ccccc3)csc2c1=O 16844897 DQWLJUHSUVYXRG-UHFFFAOYSA-N 449.601 4.503 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc(OC)c1OC 16943462 AUEXRKGMGDGCTL-UHFFFAOYSA-N 446.503 4.558 0 40 IJAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)Cc2ccccc2)cc1 17101812 YOMFWVCJVKIOPR-UHFFFAOYSA-N 437.952 4.577 0 40 IJAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C(C)C)cc1 17113734 NPSCBDNDWJWCMH-UHFFFAOYSA-N 448.548 4.712 0 40 IJAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 17251531 JTXXAKBEZQJVDB-UHFFFAOYSA-N 446.532 4.994 0 40 IJAB COc1cccc(CNC(=O)c2cc([C@H]3CCCN(Cc4cccc(Cl)c4)C3)no2)c1 19565601 CGICFAZWQOABLS-IBGZPJMESA-N 439.943 4.646 0 40 IJAB Nc1ccc(-c2ccc([C@H]3CCCN(C(=O)c4cc5ccc(Cl)cc5[nH]4)C3)nc2)cn1 19689225 HUCRZSKZQVNHCW-SFHVURJKSA-N 431.927 4.880 0 40 IJAB COc1ccc(CCN2CCC([C@H]3CC=CCN(Cc4cccc(OC)c4)C3=O)CC2)cc1 19698349 QCIKZAUUYDGQFQ-HHHXNRCGSA-N 448.607 4.563 0 40 IJAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1cccc(OCc2ccccc2)c1 20528749 IEFZMHPXACZJMC-UHFFFAOYSA-N 427.489 4.684 0 40 IJAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(-c2nn3cnnc3s2)c1 21124496 YFFTXNUSOXAKPE-UHFFFAOYSA-N 435.553 4.946 0 40 IJAB Cc1cccc(C)c1-n1nnnc1SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 21541784 ZOLLCQYFNZTZAC-UHFFFAOYSA-N 446.561 4.536 0 40 IJAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1 23972790 YVSBKUMKUYDLFJ-SFHVURJKSA-N 429.549 4.816 0 40 IJAB COc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1F 24978406 UVFVDIGTNSGIEJ-UHFFFAOYSA-N 445.487 4.567 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)c1 27153618 SPVCOIOXPSRANH-UHFFFAOYSA-N 426.900 4.600 0 40 IJAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)CCSc2nc3ccccc3s2)C1 27245389 GDOSZKHANHYAGT-INIZCTEOSA-N 425.579 4.656 0 40 IJAB c1ccc(-c2[nH]c3ccccc3c2[C@H](CNc2ccc3nnnn3n2)c2ccccc2)cc1 32871778 HLVBLRPHPSBTAD-OAQYLSRUSA-N 431.503 4.912 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nc2ncccc2c(=O)n1-c1ccccc1 32876529 WEIDGEHLEOKXJI-UHFFFAOYSA-N 444.560 4.636 0 40 IJAB CCOc1ccc2nc(Cl)c(CN(Cc3ccccc3)C(=O)c3cnccn3)cc2c1 35316001 DORNDRKOTHFLDC-UHFFFAOYSA-N 432.911 4.920 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)cc1 35684645 GTCVDPBBVJMJQZ-GOSISDBHSA-N 437.887 4.642 0 40 IJAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4C)cnc23)cc1 38487080 WEWCLEWLZUILSF-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(F)c(Cl)c2)c1 38652971 DMMLUSJKDJVGFL-UHFFFAOYSA-N 438.933 4.926 0 40 IJAB COc1ccccc1CCCNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 44906650 IWEYMNZJNHOAPD-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB CC(C)Oc1ccc(C(=O)N2CC(c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)cc1 77191002 ZHCVSPZETDIHKS-UHFFFAOYSA-N 431.414 4.782 0 40 IJAB O=C(c1csc(-c2ccccc2)n1)N1CCC(Oc2ncccc2Br)CC1 96096923 KTYMGPYIWGNLEJ-UHFFFAOYSA-N 444.354 4.651 0 40 IJAB COc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl 100076131 WIERCMHDCXKINJ-GJZGRUSLSA-N 447.318 4.934 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]21 138633369 OMQZPSYCJZKNHW-CFLQYTFWSA-N 443.330 4.748 0 40 IJAB C[C@H](NC(=O)COc1ccc(I)cc1)c1ccc(C(C)(C)C)cc1 219833332 LHRZIMKGBFHUKX-AWEZNQCLSA-N 437.321 4.845 0 40 IJAB Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1NS(=O)(=O)c1ccccc1 222855199 IRNIUASDNQURKJ-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc21 223111532 QQEQJSXRWYJRIM-UHFFFAOYSA-N 426.325 4.583 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1 223134307 LVPQQXDJDFEHAJ-SANMLTNESA-N 428.576 4.704 0 40 IJAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1 223265376 TUPXZSDFGOBUMJ-UHFFFAOYSA-N 434.561 4.815 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)n1-c1cccnc1 223377695 PLEYXWAHFUJIAF-DNQXCXABSA-N 425.561 4.748 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(Cl)cc2)cc1 223567100 RCUDVOHVGCBFNE-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1Cl 224074267 DJLWOBUHAIXZOY-NHCUHLMSSA-N 442.972 4.574 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1)c1ccccc1C 224164075 SDVPEEFWLLSDKJ-QFIPXVFZSA-N 440.540 4.840 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 224195743 JGHZFBWGSFRSEJ-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CSc1ccccc1 224322485 PJDYFRWVAMSNJH-UHFFFAOYSA-N 437.561 4.977 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)cc1Cl 224561371 KYYUEMGFCFRYRW-INIZCTEOSA-N 444.940 4.855 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1OC 224702685 SXFZJRSGBPFTGQ-CEZZIEKDSA-N 448.519 4.562 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224722721 HZNQHAYHQLNMSE-IBGZPJMESA-N 442.987 4.893 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1Cc1ccncc1 225008005 DNARVAKPHNIGSP-ZEQRLZLVSA-N 431.609 4.858 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 225643031 OTMYKZWELVKHSB-GCJKJVERSA-N 430.589 4.948 0 40 IJAB Cc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5ccoc5c4)C3)CCOCC2)cc1 257231400 GGNTZCXLQRVEHN-JOCHJYFZSA-N 433.548 4.507 0 40 IJAB O=C(O)c1cc(Cl)ccc1OCC(=O)N(Cc1ccccc1)Cc1cccc(F)c1 257232570 GLLMPYRGHGJAFS-UHFFFAOYSA-N 427.859 4.785 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@H]2CC[C@H](CNC(=O)Cc3sc(C)nc3C)CC2)n1 257265975 MBBVHPPSQVHKIW-MXVIHJGJSA-N 449.624 4.861 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)c2)cc1 257338549 YXXLONJUYJQPGX-IBGZPJMESA-N 430.552 4.687 0 40 IJAB CCCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 408544053 GTLIQHRDFOSHBL-UHFFFAOYSA-N 443.396 4.804 0 40 IJAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)C(=O)c1ccc(Cl)cc1 408662252 XNXMZEOZOKUXMH-AAEUAGOBSA-N 440.710 4.814 0 40 IJAB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1Cl 408669609 XICYMEDIBUQERG-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 408694110 BRBPDKDGAWNYBX-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 409140387 DHLNXYKZOLSXNT-UHFFFAOYSA-N 448.894 4.634 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)c(Cl)c3)C2=O)cc1 409234187 NAOHQSALQKNSQC-CXUHLZMHSA-N 437.304 4.677 0 40 IJAB Cc1ccc(-n2c(S)nnc2-c2cc(-c3ccc(F)cc3)n[nH]2)cc1Br 1423143 WCGDMDHURCTXLB-UHFFFAOYSA-N 430.306 4.823 0 40 IJAB CCOC(=O)[C@@](NC(=O)c1cccc(F)c1)(Nc1ccc(C(C)C)cc1)C(F)(F)F 2050571 QPBBTGZKDJNBTM-FQEVSTJZSA-N 426.410 4.613 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1c1nccs1 2245092 IMAWCLBFFXCLFU-INIZCTEOSA-N 439.290 4.762 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2250816 OPIFFYDAEPHBBN-BJKOFHAPSA-N 426.451 4.639 0 40 IJAB Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 2674931 UJFNQXNZDFOEIL-HNNXBMFYSA-N 441.163 4.548 0 40 IJAB Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc2s1 3364205 DSVKCCUREWEWLN-UHFFFAOYSA-N 449.557 4.608 0 40 IJAB COc1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1OC 3409339 CTKOHSIRSAQCJB-UHFFFAOYSA-N 445.494 4.668 0 40 IJAB N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1)C(=O)O 5081018 CZMPYTSSFVPFPE-FQEVSTJZSA-N 442.378 4.886 0 40 IJAB CC(C)c1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 5944951 PEKIBBLULGSWPD-JOCHJYFZSA-N 449.580 4.503 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)n2C)cc1 8991601 WIEOMWJEEPVJNZ-UHFFFAOYSA-N 436.537 4.525 0 40 IJAB O=c1cc(CSc2ncnc3c2cnn3-c2ccccc2)c2cc3c(cc2o1)CCC3 9125931 SOKTXWBHUYOKHY-UHFFFAOYSA-N 426.501 4.703 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9236270 ZKSAXOXIXDLUGU-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB CCOC(=O)c1c(-n2c(C)cc(/C=C3/SC(=O)N(C)C3=O)c2C)sc2c1CCCC2 9259485 JYRPKUOKDDRUKV-GZTJUZNOSA-N 444.578 4.877 0 40 IJAB CCOc1ccc(C(=O)Nc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)cc1 9274828 CBXNVKDAAGKQNH-UHFFFAOYSA-N 441.484 4.584 0 40 IJAB COc1ccccc1/C=C/C(=O)n1nc(-c2cccnc2)nc1NCc1cccc(Cl)c1 9288843 YBJMVRJTTXRPFK-VAWYXSNFSA-N 445.910 4.968 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 9309146 CZFARWASNCDPEO-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB O=S(=O)(c1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 9404278 OZTSILBBTXZVOF-OAQYLSRUSA-N 441.350 4.989 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N[C@H]1CCCc2ccccc21 9463503 JEKDMKUEGUNRHY-QFIPXVFZSA-N 441.560 4.615 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 9503128 HBIJBUHIOTWSKK-UHFFFAOYSA-N 447.535 4.877 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1CCCO1 9518355 MMMVBGUKRIYHIB-INIZCTEOSA-N 434.370 4.701 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CNc2ccc3ccccc3c2)c1 9548841 CXWCZBOENWIXSC-UHFFFAOYSA-N 445.544 4.716 0 40 IJAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1Nc1cccc(C(F)(F)F)c1 9586788 YRFXYQJRBYEJRS-UHFFFAOYSA-N 445.422 4.875 0 40 IJAB COC[C@H](C)n1c(C)cc(C(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1C 9663735 CIAMFWRWPSDSGN-KRWDZBQOSA-N 449.576 4.942 0 40 IJAB CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1cccc(Cl)c1 9822535 AHAISCAQXWSWJK-ZDUSSCGKSA-N 446.960 4.713 0 40 IJAB O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903552 RQOLEGMHKISWPT-UHFFFAOYSA-N 432.501 4.658 0 40 IJAB COc1ccc(OC)c2sc(N(C[C@@H]3CCCO3)C(=O)c3cc4ccccc4o3)nc12 10587829 ZSFJEMZKJKKHQT-HNNXBMFYSA-N 438.505 4.886 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)CCc3ncc(-c4ccc(F)cc4F)o3)ccc12 12938018 ACNBNZUFTPWBOC-UHFFFAOYSA-N 425.387 4.827 0 40 IJAB O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)Nc1ccc(CCO)cc1 13572197 GLAVYGVMINCFGZ-UHFFFAOYSA-N 449.890 4.666 0 40 IJAB Cc1c(CCC(=O)NC[C@H](O)c2ccccc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 13574890 YPWVVBAZBLAFGC-QFIPXVFZSA-N 447.531 4.928 0 40 IJAB O=C(NC1CCCCC1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583802 VUJDNHDLFPUEAX-UHFFFAOYSA-N 432.973 4.544 0 40 IJAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccc(CN2CCCC2)cc1 14021281 WIFSSPVEADLMHA-UHFFFAOYSA-N 443.573 4.747 0 40 IJAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1ccccc1Cl 14109566 ZDTZXVRFTXRXFE-HNNXBMFYSA-N 441.984 4.834 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3C[C@H]2C)cc1 15453079 GHWNYLWSGSMHIH-RTBURBONSA-N 434.561 4.626 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(C)cc1 15741855 HHQAOUIQCOIUGD-NRFANRHFSA-N 426.513 4.816 0 40 IJAB Cc1ccccc1CNC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 16362666 OGCYVPRJDSEFMW-AREMUKBSSA-N 430.573 4.742 0 40 IJAB FC(F)(F)c1c(-c2nnnn2-c2ccc(Cl)cc2)cnn1-c1ccccc1Cl 16450669 IQLZJLLJUYGDAU-UHFFFAOYSA-N 425.201 4.841 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1C 17101932 BPEMFJBHBWMVPG-UHFFFAOYSA-N 438.334 4.652 0 40 IJAB Cc1ccn(CCC(=O)N2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)n1 19238057 GWECCVCOQUNTCN-HNNXBMFYSA-N 449.477 4.666 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19578814 KXLVWDBEHHCPKM-RLWLMLJZSA-N 436.621 4.845 0 40 IJAB C[C@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3)c1ccccc1 20477977 WHPNHSHDKINEHH-HNNXBMFYSA-N 431.565 4.738 0 40 IJAB COc1cccc(Nc2nnc(SCC(=O)N3CCC[C@H]3c3cccs3)s2)c1 21851156 XKYZHKQRFOAQON-HNNXBMFYSA-N 432.596 4.808 0 40 IJAB CCOC(=O)C12CN(Cc3ccccc3)CC1(c1ccccc1)CN(Cc1ccccc1)C2 22011010 ZIBNXPATEDLEBG-UHFFFAOYSA-N 440.587 4.506 0 40 IJAB CCCCn1nnnc1NCc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 22109665 BKCNDTNZBWJRNA-UHFFFAOYSA-N 433.915 4.856 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)c(Cl)c2)cc1 22277897 JJWSSMFLOOEEGG-UHFFFAOYSA-N 434.989 4.601 0 40 IJAB O=C(CCOc1cccc(Br)c1)N1CCC(c2nc3ccccc3o2)CC1 32967044 VVCZAVOZQFFGFM-UHFFFAOYSA-N 429.314 4.765 0 40 IJAB CCN(C[C@@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1)C[C@H](O)c1cccc(O)c1 34800913 NCSPTPQAGTVGTB-VPUSJEBWSA-N 449.591 4.513 0 40 IJAB O=C(NC[C@H](O)c1ccccc1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCC2 36356873 AITDBXZSZYVUAR-DQEYMECFSA-N 440.543 4.593 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 38754995 DDNAKRNILKMYMT-KRWDZBQOSA-N 434.989 4.560 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)CC1 40086571 HAZUVJFVENHJSB-UHFFFAOYSA-N 442.563 4.767 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc4ccccc4n3)ccc2Cl)C1 48231146 QWTQTLWUAZGOEJ-HNNXBMFYSA-N 443.956 4.561 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)nn12 57316888 IFACMNYKHQEHDU-UHFFFAOYSA-N 435.553 4.730 0 40 IJAB CC(C)Cc1ccc(-c2ccc(=O)n(CC(=O)c3ccc(Br)s3)n2)cc1 67206887 SQGNSKYBCAJBAC-UHFFFAOYSA-N 431.355 4.816 0 40 IJAB CN(C(=O)c1c[nH]nc1[C@H]1CCCCN1C(=O)CCc1ccccc1F)C1CCCCC1 72351364 PUNFGPFYYDYIAB-JOCHJYFZSA-N 440.563 4.640 0 40 IJAB CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)Cc2cc(C)[nH]n2)sc2ccccc12 72370769 LESGYDJCTKYJCE-IBGZPJMESA-N 438.597 4.539 0 40 IJAB O=C(c1ccccn1)N1Cc2ccccc2O[C@@]2(CCCN(Cc3ccccc3)CC2)C1 72394483 HCXWRINYABEUAQ-HHHXNRCGSA-N 427.548 4.541 0 40 IJAB Cc1cc(=O)c(OCc2ccccc2Cl)cn1CC(=O)Nc1cccc2c1ccn2C 79482928 ORHUAAPJXOBYCE-UHFFFAOYSA-N 435.911 4.520 0 40 IJAB Brc1ccc(OCc2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 80346178 YNAUPEIGPQQMRN-UHFFFAOYSA-N 445.386 4.995 0 40 IJAB O=C(CCc1nc(CSc2nnc(-c3ccccc3)o2)no1)Nc1ccccc1Cl 95481934 ZYIJAYKVNIHFIM-UHFFFAOYSA-N 441.900 4.637 0 40 IJAB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)C[C@H]2C)c1 96600549 PRAKJIZVYUUZDJ-NRPOGKOASA-N 438.612 4.520 0 40 IJAB biogenic CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 108858469 YAODRSGNQOMBJQ-SZMVWBNQSA-N 441.549 4.900 0 40 IJAB O=C(Cc1ccc2c(c1)OCO2)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1 206891827 WTLAMSOFBPLGLT-UHFFFAOYSA-N 430.489 4.859 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)cc1C 219636886 RVANTROEDSLUQJ-OAQYLSRUSA-N 437.005 4.771 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 222606847 PYFYKXWIAHRKNJ-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 222690917 TTXRYIBUBPHKGZ-NRPPHEFGSA-N 432.545 4.721 0 40 IJAB CCCOc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 222744747 BJNRMJIRBFXYLE-NMWGTECJSA-N 432.520 4.588 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222751106 DHTVVOLIWNMSIE-LJQANCHMSA-N 442.625 4.569 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](C)C(=O)NC2CCCC2)cc1 223813979 FTQRDSWKQCKXQK-OAQYLSRUSA-N 436.596 4.973 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 223830570 WKXMBSKNGCHGOL-GOSISDBHSA-N 438.955 4.816 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224300478 MJZGPYFTTFJTSH-NRFANRHFSA-N 433.017 4.907 0 40 IJAB COc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NCC(C)C)cc1 224480261 JQPSNKGGZPNHLA-NRFANRHFSA-N 446.591 4.971 0 40 IJAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccccc1O 224596252 LOTLTNPDOUUKNC-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224730430 GUXCYRATYZPRKC-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 224763952 OMYPGUMYNWMJDD-HHHXNRCGSA-N 440.587 4.928 0 40 IJAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1 225412846 KLCCYEKDBCKFGT-UHFFFAOYSA-N 446.981 4.793 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 225447584 AHBIZLLXJBGHFI-NHCUHLMSSA-N 426.626 4.684 0 40 IJAB CC[C@H](NC(=S)Nc1ccc(OC2CCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 225725367 ITXRUMUCMWLVIP-NRFANRHFSA-N 432.611 4.849 0 40 IJAB COc1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917166 IZVZVIZIXUADBS-UHFFFAOYSA-N 437.569 4.612 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnc(C)nc4C)CC3)CO[C@H]21 257227293 FONOZFFCSBFVBD-JTHBVZDNSA-N 435.568 4.573 0 40 IJAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@@H](c2cccc(Cc3ccccc3)n2)C1 257280437 OKVKFXKBUKYPRL-RUZDIDTESA-N 436.559 4.937 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccccc1Oc1ccccc1 408555914 BGIAWCXYTPJTRM-SFHVURJKSA-N 446.528 4.938 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]12 408673258 QUUGPDPAVYFJOF-NRXGSXMXSA-N 428.410 4.659 0 40 IJAB O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 618115605 IFARSUUPZIGKGQ-HXUWFJFHSA-N 449.510 4.988 0 40 IJAB O=C(C1CC1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570866 UQOMGALOIYINCK-UHFFFAOYSA-N 447.623 4.708 0 40 IJAB O=C(O)c1ccccc1C(=O)Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1 627056 BWCNYEPNUSWLFM-UHFFFAOYSA-N 435.911 4.617 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 797491 CYRYPCIMNWUVRU-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccc(Cl)cc1 870463 ONYBIFJEUBWCTA-UHFFFAOYSA-N 429.958 4.602 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)/C(=C/c1ccccc1)c1ccccc1 1133919 JKIAVJVDBWAXLC-LYBHJNIJSA-N 432.545 4.650 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374088 HQUXGUNHKNIBID-HSZRJFAPSA-N 444.583 4.732 0 40 IJAB Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1464753 YKZGXHHFFJNVJX-OAHLLOKOSA-N 441.163 4.548 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)CC 2092610 STDZCFZXHQAROP-LFIBNONCSA-N 444.281 4.508 0 40 IJAB CC[C@H](C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 2097264 XDBHFLWZLDVQGE-UIIQVKDUSA-N 429.564 4.775 0 40 IJAB biogenic Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)c3)sc2c1 3309511 YFCJBUXRQMTHKZ-HZPDHXFCSA-N 443.594 4.524 0 40 IJAB CCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1ccccc1 3379681 VZJGJGLIOUKAMH-INIZCTEOSA-N 444.004 4.689 0 40 IJAB CC(C)CCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 3431273 TZBIDRHJVNBAQB-UHFFFAOYSA-N 439.508 4.949 0 40 IJAB Cn1c(SCC(=O)N2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O 3447616 JQAWWDVELHVRAN-UHFFFAOYSA-N 447.585 4.734 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1C 5941835 MRKRMVQJSGZCIS-HXUWFJFHSA-N 440.594 4.663 0 40 IJAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NC1CCCC1 6142991 DOWICZPFAOHECS-JLHYYAGUSA-N 438.471 4.578 0 40 IJAB O=C([C@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCCC1 8943020 JLRCBSLLNWZVTD-QGZVFWFLSA-N 444.354 4.955 0 40 IJAB CC(=O)Oc1ccc(Cl)cc1C1=NN(C(C)=O)[C@H](c2ccc(Br)cc2)C1 9461211 MBNAVTWMAPUPHJ-SFHVURJKSA-N 435.705 4.725 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C[C@H](C)c2ccccc2)ccc1C 9546274 JPENKSMNOYNBJD-SFHVURJKSA-N 438.549 4.937 0 40 IJAB O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)Nc1ccc2c(c1)OCO2 9576290 JUXHRTIDYOXRLE-UHFFFAOYSA-N 449.846 4.860 0 40 IJAB Cc1ccccc1NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl 9632686 XBSBSYJKOVTKCV-UHFFFAOYSA-N 432.307 4.651 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)o2)cc1OC 9645833 UTXZOSUHOBNVGZ-HXUWFJFHSA-N 439.537 4.600 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9671766 ZBTNBOICNBTLPU-UHFFFAOYSA-N 427.460 4.720 0 40 IJAB C[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)Nc1sccc1C(N)=O 9789249 RSJYIHCEFZDPSU-ZDUSSCGKSA-N 449.561 4.653 0 40 IJAB Cc1nc2cc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)ccc2n1-c1ccccc1 11082594 QMKHTQXBMJDAHZ-UHFFFAOYSA-N 435.531 4.851 0 40 IJAB CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2O)cc1Br 12137299 FALLMCWTXJZVKO-UHFFFAOYSA-N 437.359 4.706 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1 12140534 ZVESCXYTYFUXKV-UHFFFAOYSA-N 437.590 4.537 0 40 IJAB Cc1nn2c(ncc3c(=O)n(-c4ccc(Br)cc4)ccc32)c1-c1ccccc1 12322430 NZOGYYLFYXBQLL-UHFFFAOYSA-N 431.293 4.771 0 40 IJAB C[C@H]1CN(Cc2csc(NC(=O)c3cc4c(s3)-c3ccccc3OC4)n2)C[C@@H](C)O1 12765131 FVTIPPYZIDPFLZ-OKILXGFUSA-N 441.578 4.626 0 40 IJAB COc1ccccc1[C@H](CNC(=O)Cc1csc(-c2ccc(C)cc2C)n1)N1CCCC1 12767285 NUNGJYARUYQINM-QHCPKHFHSA-N 449.620 4.931 0 40 IJAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NCCC1=CCCCC1 12777183 MAKKATFPCUCREZ-UHFFFAOYSA-N 445.635 4.953 0 40 IJAB CCOc1ccc(-c2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cs2)cc1 12885251 WAHSXBYPEKKGMX-UHFFFAOYSA-N 438.578 4.629 0 40 IJAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)Nc1cccc(C(=O)O)c1 13093240 QNUSZSSPMFWYOR-UHFFFAOYSA-N 429.501 4.968 0 40 IJAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(C(C)(C)C)cc1 13673489 AMUUIPYXLMFYKB-INIZCTEOSA-N 449.016 4.913 0 40 IJAB O=C(c1cn2cc(Cl)ccc2n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13690242 OICWHQLITROFBW-UHFFFAOYSA-N 430.939 4.535 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4c(C)cc(C)cc4C)n3C)oc12 13880406 VQVUOWRRRGVOQA-UHFFFAOYSA-N 436.537 4.893 0 40 IJAB O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)cc1 14236054 URIOFSGCWLNWQQ-UHFFFAOYSA-N 442.338 4.648 0 40 IJAB O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2ccc(Cl)cc2)C1 15674238 WBCMUYXXHGDGGH-WBVHZDCISA-N 439.821 4.597 0 40 IJAB biogenic,in-vitro COc1ccccc1-n1c(SCc2csc(NC(C)=O)n2)nnc1-c1cccs1 16678093 AGBQYRFTPIOBQP-UHFFFAOYSA-N 443.579 4.712 0 40 IJAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccccc1C(=O)O 17095162 HVJDZODHLQNODK-ZRDIBKRKSA-N 426.881 4.825 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860364 RRJPANMKJRJDKF-SFHVURJKSA-N 434.989 4.644 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)c(OC)c1 21596103 WLLFTCYYOIXNGT-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 22368498 RJOMWGCEEOYJAA-LJQANCHMSA-N 440.540 4.515 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2SCc2cscn2)cc1 22524686 GOLQLJBHWJRHNH-OAHLLOKOSA-N 440.546 4.822 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1C(=O)N1CCCCC1 26116070 HEACJFFJJJCUTP-UHFFFAOYSA-N 439.002 4.797 0 40 IJAB O=C(CSc1nnc(/C=C/c2ccccc2)c(O)n1)Nc1cc(Cl)cc(Cl)c1 27300681 BODBWUOJKWZXDJ-VOTSOKGWSA-N 433.320 4.785 0 40 IJAB CCOc1cc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)cc(Cl)c1OC 32915944 YQCXUHJMSHLDMM-RMKNXTFCSA-N 437.323 4.754 0 40 IJAB Cc1nc(COc2ccccc2C(=O)N[C@@H](C)C(c2ccccc2)c2ccccc2)no1 33178325 QWPNXOVZLURDPU-SFHVURJKSA-N 427.504 4.907 0 40 IJAB Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccc4)CC3)[nH]c3ccccc23)c1 33287841 CTTPHPYOIHMUDP-UHFFFAOYSA-N 438.531 4.691 0 40 IJAB COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC 34955329 ZPINJJOPURFFNV-SRLQQUAWSA-N 432.513 4.823 0 40 IJAB biogenic,in-vitro CC(=O)NCc1ccc(-c2csc(NC(=O)CSc3ccc(C(C)C)cc3)n2)o1 40131949 PUMIXVYBZMTJEV-UHFFFAOYSA-N 429.567 4.893 0 40 IJAB Cc1cc(C)n(-c2cc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)ncn2)n1 49404224 WIXQYZRDSLFQNB-UHFFFAOYSA-N 441.866 4.682 0 40 IJAB CCc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1 57425454 HLWXUZSWXOWLFN-UHFFFAOYSA-N 435.574 4.800 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1 57487403 SPJKEGHVAHVOMM-INIZCTEOSA-N 427.595 4.639 0 40 IJAB CC(=O)c1ccc(N2CCN(c3nccn4nc(-c5ccc(C)cc5C)cc34)CC2)cc1 67285143 CCVXNWJODHPBGM-UHFFFAOYSA-N 425.536 4.542 0 40 IJAB O=C(CCCc1nnc(-c2ccccc2)o1)N1CC(OCc2cccc3ccccc23)C1 72306731 CBVKETIWOHULOM-UHFFFAOYSA-N 427.504 4.640 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(OC)c(OC)c1)[C@H]3c1cccnc1 72342001 BQUSYSDGCGSRFJ-SANMLTNESA-N 429.520 4.736 0 40 IJAB Cc1nc2c(C)cccn2c1CN1CCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(F)c1 72376642 UJXORUBYERJTMK-QFIPXVFZSA-N 444.558 4.950 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(CC[C@H](C)c2ccccc2)C1 72388999 IMLRRYFTIZEGKX-DWACAAAGSA-N 442.607 4.708 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2ccc(OC[C@@H]3CCCO3)cc2)n1 89466083 BQNIGFOFASXRNF-KRWDZBQOSA-N 431.945 4.984 0 40 IJAB COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1 95483668 LBRWZPVCECDHRK-ZLNRFVROSA-N 448.906 4.708 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@H]1C(=O)Nc2ccc(Cl)cc21 96533410 LUJCKGHYVIWIGL-SFHVURJKSA-N 428.847 4.662 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccccc2Sc2ccccc2)C1=O)N1CCCCC1 109034375 XHUFRPCLNSMYON-HMMYKYKNSA-N 438.574 4.887 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220732043 WFKQXDJNUFDBJB-QGZVFWFLSA-N 448.894 4.851 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 222605485 RFKUPHHSTLLMFJ-AUSIDOKSSA-N 445.003 4.792 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 222639209 GBGXUTITSYIYBS-HSZRJFAPSA-N 428.548 4.625 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 223144743 BUPXIGTXRRMYFP-GOSISDBHSA-N 433.017 4.907 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 223715674 FTQKMMYZRUHYKR-JOCHJYFZSA-N 444.616 4.824 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 224073330 NVBQSLGJCRQBLY-DEOSSOPVSA-N 438.612 4.955 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C)ccc1NC(=O)C(C)C 224099686 JJDZCBCWELSMIN-FCHUYYIVSA-N 433.581 4.500 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3ccccc3Cl)c2)CC1 224481314 IXFVPSULLAZPMB-UHFFFAOYSA-N 445.943 4.733 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1C 224846881 PSIIFFMRCCGJST-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 225159671 HNCSKLOHICXXES-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cc(-c2ccc(F)cc2)no1)[C@@H]3Cc1ccccc1 257245559 IQCDWXGFWQTAGY-YXKYKQMESA-N 445.538 4.837 0 40 IJAB CCN(CC)C(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 408564621 YVGCTABEXPQXHI-UHFFFAOYSA-N 435.387 4.803 0 40 IJAB CCCCOc1ccc(C(=O)N2CCN([C@H](CCC(=O)O)c3ccc(C)cc3)CC2)cc1 408612142 UNEVRZBBDIMSED-XMMPIXPASA-N 438.568 4.538 0 40 IJAB Cc1sc(NC(=O)[C@H]2CSCN2C(=O)OCc2ccccc2)nc1-c1ccccc1 408736976 KKUWPTMNDUNAGD-GOSISDBHSA-N 439.562 4.769 0 40 IJAB COc1ccc(C)cc1CC(=O)N1CCC[C@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912033 DFEMDGVGFKTPCB-RUZDIDTESA-N 445.987 4.639 0 40 IJAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1cccc(OC)c1 916718 BSOZBYGUERRMTM-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccc(OC)cc2)cs1 929083 HTFPQVZSOFFPHK-UHFFFAOYSA-N 428.510 4.511 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3cccc(Cl)c3)cc2c1 1353069 HBESCDQAPKZAGT-FQEVSTJZSA-N 425.916 4.703 0 40 IJAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(F)c(F)c2)n2c1CCC2 1567819 AXUYUZXJEHUDNG-UHFFFAOYSA-N 449.498 4.649 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCCc5ccccc54)c(=O)c23)cc1C 1971070 PMQBFPDVGLWZTP-UHFFFAOYSA-N 429.545 4.721 0 40 IJAB CCCOc1c(Br)cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc1OC 2081672 SJKCQNQPZWNWCQ-CXUHLZMHSA-N 434.261 4.730 0 40 IJAB CCCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 2252572 NOZVGYNQUFVLLD-UHFFFAOYSA-N 436.318 4.801 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nc2sc3c(c2c1=O)CCCC3 2335664 AIFUJPYLWAXRKL-UHFFFAOYSA-N 441.622 4.902 0 40 IJAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccccc2F)cc1O 2343977 LQVLSWDLZUZJMN-UHFFFAOYSA-N 433.439 4.950 0 40 IJAB biogenic CSc1nc(SCC(N)=O)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2407606 AKHVDPPAAGFFGV-UHFFFAOYSA-N 448.639 4.514 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c(OC)c1 2443815 WLQLEGPSZXHSSN-UHFFFAOYSA-N 440.569 4.528 0 40 IJAB Cc1cccc(-n2c(S[C@@H](C)C(=O)N(C)C3CCCCC3)nc3ccccc3c2=O)c1 2652883 QISNBUFXGTZXFK-SFHVURJKSA-N 435.593 4.966 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCc3ccc(Cl)cc3)cc12 3345506 MYDDHDCMKDZLJH-UHFFFAOYSA-N 439.924 4.522 0 40 IJAB COc1ccc([C@H](O)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC 4312881 OLGXYPQVXGQYNC-DJUQAAIZSA-N 433.485 4.714 0 40 IJAB Cc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8385328 DPLPPLZBRXZILW-MRXNPFEDSA-N 433.982 4.693 0 40 IJAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1C 8840651 OBPDMNOFGGTULE-UHFFFAOYSA-N 434.561 4.892 0 40 IJAB O=C(Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)NCc1ccccc1Cl 8851870 MYKWJXAWSCFTMZ-UHFFFAOYSA-N 449.960 4.525 0 40 IJAB COc1ccc2c(-c3cccnc3)cc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1 9114568 NYLYOAQWAMAYBM-UHFFFAOYSA-N 445.500 4.765 0 40 IJAB COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3cccc(Cl)c3)nc12 9151936 ZANLLUMLWHCJNS-UHFFFAOYSA-N 433.961 4.565 0 40 IJAB CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(CC)cc4)ccn3n2)cc1 9319688 CPVOGJFLGWDEIF-UHFFFAOYSA-N 444.535 4.543 0 40 IJAB COc1ccc(C)cc1NC(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 9391042 NGMREOPGAFWEMM-UHFFFAOYSA-N 430.460 4.916 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)n2)cc1 9507187 BBMOGKVZNFICNS-UHFFFAOYSA-N 431.521 4.823 0 40 IJAB O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12)c1cccc(F)c1 9518510 KWXOJDIZLFOOCF-UHFFFAOYSA-N 432.407 4.848 0 40 IJAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)CC1 9531123 ZAMSRJZALUUYQH-UHFFFAOYSA-N 441.535 4.674 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N[C@@H](c1ccc(F)cc1)c1cccs1 9951177 ODVIFSPKPJDFEH-KRWDZBQOSA-N 430.555 4.732 0 40 IJAB O=C(CCc1nc(-c2ccncc2)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 11328176 VRKSUTKJKGAKNH-UHFFFAOYSA-N 430.308 4.741 0 40 IJAB CCOC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2[C@@H]1c1cccc(C(F)(F)F)c1 12640150 MHTKJWYQNHVDRH-MRXNPFEDSA-N 434.443 4.877 0 40 IJAB CSc1ccc(C)c(C(=O)Nc2nc(-c3ccc(CCNC(C)=O)cc3)cs2)c1 12742606 ZKVGJIRXPKRJHY-UHFFFAOYSA-N 425.579 4.771 0 40 IJAB COc1ccc2c(Cn3cnc4sc(C)c(-c5ccccc5)c4c3=O)cc(=O)oc2c1 12817009 DMJFCJKXSFKGAF-UHFFFAOYSA-N 430.485 4.597 0 40 IJAB O=C(Nc1nc(-c2cccnc2)cs1)c1cnn(-c2ccccc2F)c1C(F)(F)F 12823666 QEPNKWSIKRJBLU-UHFFFAOYSA-N 433.390 4.801 0 40 IJAB COc1ccc2c(Cn3cnc4scc(-c5ccc(C)c(C)c5)c4c3=O)cc(=O)oc2c1 12993883 ICOVAOPFZTYVBT-UHFFFAOYSA-N 444.512 4.905 0 40 IJAB COc1cccc([C@H](CNC(=O)c2cc3cc(Br)ccc3[nH]2)N2CCCC2)c1 13010748 UJWSXWZSDWIZMQ-NRFANRHFSA-N 442.357 4.506 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(F)c2)cc1 13026550 NWRREOWASXTQIS-QHCPKHFHSA-N 436.483 4.874 0 40 IJAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(c2)CCC3)c1 13112431 RAENERMQBGSHLO-QGZVFWFLSA-N 433.529 4.534 0 40 IJAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n1C 13128315 SFGDKDSOZXNWSR-CYBMUJFWSA-N 425.539 4.626 0 40 IJAB CC(C)CC(=O)Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1 13368398 PGOVADPQSIIOKJ-UHFFFAOYSA-N 440.569 4.762 0 40 IJAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ncc(Cc2ccccc2)s1 14245488 HRAJHXXOJNMRKJ-CQSZACIVSA-N 429.542 4.572 0 40 IJAB CC(C)Cc1ccc(-c2cnc(CCC(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)o2)cc1 14308734 OBNNPOMSVHCMGR-IBGZPJMESA-N 443.551 4.931 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)c(C)c1 16840918 WGKZPMOPSSDSBR-UHFFFAOYSA-N 432.549 4.585 0 40 IJAB NC(=O)C1CCN(c2ccc3cccc(OCc4ccc(C(F)(F)F)cc4)c3n2)CC1 17170668 OBWBRHNTMAYPEG-UHFFFAOYSA-N 429.442 4.534 0 40 IJAB COc1cccc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)c1OC1CCCC1 19021133 MECQHKVGTIEUGB-UHFFFAOYSA-N 440.559 4.783 0 40 IJAB COc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(OC)c2)CN3C(=O)C2CCCC2)c1 19565402 MZXUUXZISZXRNH-ZONZVBGPSA-N 448.607 4.711 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccccc2)nc2c1CCCN2Cc1ccccn1 19706793 FSVWYEBDNDPYGH-QHCPKHFHSA-N 427.552 4.500 0 40 IJAB COc1c(C)cccc1C(=O)N1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2)c(C)n1 19755875 ZBFYOIOTVYVAGU-QFIPXVFZSA-N 444.535 4.722 0 40 IJAB CCCSC1=NC2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N=C1c1ccccc1 20582075 OSALYXMFZVFWFK-UHFFFAOYSA-N 441.622 4.520 0 40 IJAB CCOC(=O)C1=C(c2ccc(OC)cc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 21005621 VBCMLBCQWPJYJQ-XMMPIXPASA-N 441.487 4.740 0 40 IJAB Cc1ccc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)cc1NC(=O)c1ccco1 21601261 KYDRHVNNSJVQAK-UHFFFAOYSA-N 434.883 4.991 0 40 IJAB CCOc1cc(CNCCN(CC)CC)cc(Br)c1OCc1ccccc1 22075448 HUHPEGIZYXOCBI-UHFFFAOYSA-N 435.406 4.858 0 40 IJAB Cc1noc(C)c1CSCC(=O)Nc1ccc(NC(=O)C2CC2)cc1C(F)(F)F 22321827 UXIOEUFADRDAPC-UHFFFAOYSA-N 427.448 4.531 0 40 IJAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1c2ccccc2SC[C@H]1c1ccccc1 23043423 HFBDAUJSAMBHOI-FQEVSTJZSA-N 447.491 4.523 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)OCc1cc(=O)n2c(n1)sc1ccccc12 23513154 MXQFIEXCXKAHMI-UHFFFAOYSA-N 426.497 4.862 0 40 IJAB Cc1cc(CN(C)C(=O)c2cc(-c3ccccc3C(F)(F)F)nc3onc(C)c23)no1 25138775 LJDOUZRZWOJGSY-UHFFFAOYSA-N 430.386 4.786 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 26089542 ZEZBXPLATSSBQT-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB O=C1O[C@H](C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)Cc2ccccc21 27082130 NBOLFTBHXRSZGL-YKSBVNFPSA-N 444.918 4.851 0 40 IJAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N1C(=O)c1ccccc1 28206905 XASYARQKMFNPGW-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB CCOc1ncccc1CNC(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1 30307862 HVLRBHCLJZNALO-RUZDIDTESA-N 431.561 4.907 0 40 IJAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1 32622749 DWJLGBJQLWUANS-DEOSSOPVSA-N 448.563 4.715 0 40 IJAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]2CSCN21 35374488 BJMYFYDEORNQRJ-JPYYHWIRSA-N 440.568 4.814 0 40 IJAB O=C(Nc1ccc(NCC(=O)N2CCc3ccccc32)c(C(F)(F)F)c1)c1ccco1 40155658 VJGHHTKJSMRCAF-UHFFFAOYSA-N 429.398 4.552 0 40 IJAB COCc1nn2c(ncc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccccc1 40396398 GNZILFUVMHQNMV-UHFFFAOYSA-N 430.895 4.559 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 57488501 ZASSCLYRHHQXSI-QGZVFWFLSA-N 441.622 4.947 0 40 IJAB O=C1CC[C@@H](Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CN1 58305488 KSZBCPHZEJIBOK-CYBMUJFWSA-N 445.013 4.816 0 40 IJAB CCc1cccc(C)c1NC(=O)Cn1cnc2c(-c3ccc(Cl)cc3)cn(C)c2c1=O 67235777 FVJVOIJCBXCSCU-UHFFFAOYSA-N 434.927 4.565 0 40 IJAB COc1ccc(OCC(=O)N2CCN([C@@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 72260003 IJWUIGZXAQWAER-NDEPHWFRSA-N 444.575 4.625 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cc2ccccc2[nH]c1=O 95947289 AYFBWOOAXPGENZ-UHFFFAOYSA-N 426.295 4.666 0 40 IJAB COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CSc2ccc(C)cc2C)cc(=O)c1O 96114473 HKTXDSDAUIOTOP-LJQANCHMSA-N 440.517 4.655 0 40 IJAB biogenic Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)Oc3ccccc3F)CC2)n1 100728320 LEWDDXROUPWMDI-QFUCXCTJSA-N 448.542 4.844 0 40 IJAB C[C@@H](NC(=O)CSc1ccccc1C(=O)N1CCc2ccccc21)[C@@H]1C[C@H]2CC[C@H]1C2 102401327 FQSFOEFFDODKKG-RQIDZSJNSA-N 434.605 4.923 0 40 IJAB COc1cc(OC)c([C@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)cc1OC 102680118 HZGYOKGRMQUJSN-NRFANRHFSA-N 447.491 4.818 0 40 IJAB COc1cc(CN2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc(OC)c1OC 102723778 KFBCYFYFFIEVDK-UHFFFAOYSA-N 437.521 4.598 0 40 IJAB Cc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 220441369 CASKPFUARQIZPA-LSDHHAIUSA-N 443.396 4.642 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C)cc1 222474550 GINUJPMPGKTYRE-VWLOTQADSA-N 448.994 4.967 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222677041 IKHAMOURXNQXNM-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB C[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222923748 QXHAGPZIHWRRKJ-GOSISDBHSA-N 438.930 4.755 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223000328 HAXSAJYHTZEBRF-VQTJNVASSA-N 447.391 4.798 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 223169309 FBARVTSQPOLLOL-AREMUKBSSA-N 428.576 4.622 0 40 IJAB C[C@H](NC(=O)CSCc1ccc(Cl)cc1Cl)c1ccc(S(C)(=O)=O)cc1 223887359 IYDXFGXITVXMRN-LBPRGKRZSA-N 432.394 4.508 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2Cl)cc1 224410287 JBMJBHFGJKYFHS-QGZVFWFLSA-N 442.968 4.983 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccccc3Cl)cc2)cc1 224421009 BCCOUJAKVNCXPH-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1nccs1 224594172 AAOWZVXJQRPEFM-SFTDATJTSA-N 447.589 4.828 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 224838770 GSAULZMQSQXKQX-LJQANCHMSA-N 430.976 4.588 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 225095170 ZGJGSZDDSZYPFR-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 225380628 QVLFHUZJAKZMLX-IBGZPJMESA-N 428.532 4.901 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 225980927 IDDIKSLMVNEYLM-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc2ccccc12 408627510 NGZLDEJGZUXNDH-UHFFFAOYSA-N 428.513 4.963 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1 408662584 FOIBABXIPUHOKL-UHFFFAOYSA-N 436.430 4.613 0 40 IJAB COc1ccc([C@@H]2NC(SC(C)C)=NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 408985372 ARSGHLCKODTSHR-NRFANRHFSA-N 425.554 4.758 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CCCCCC2)cc1 409025849 YJOARMJKPKRAFG-UHFFFAOYSA-N 434.989 4.759 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1 409385648 ITDKFMCUDOCSDZ-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB OC1(COc2cccc(Cl)c2)CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)CC1 585286629 HGCNQWIOFCDAHD-PEPAQOBHSA-N 429.988 4.635 0 40 IJAB Cc1ncsc1CN1CCC2(CC1)C[C@H](Cc1ccc(F)cc1)N(CC(C)C)C2=O 1615160221 ZKCNVDDVKOOWRJ-NRFANRHFSA-N 429.605 4.672 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 900245 IVVNAZHRVVWHST-GOSISDBHSA-N 429.549 4.816 0 40 IJAB CCOC(=O)[C@H](CC)Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1 916362 IVAFBGKSRWDDFZ-IBGZPJMESA-N 445.972 4.993 0 40 IJAB COc1ccc(CCNC(=O)c2c(C)oc3c2cc(OC(C)=O)c2ccccc23)cc1OC 937980 YTXNXSFQTXICQZ-UHFFFAOYSA-N 447.487 4.809 0 40 IJAB Cc1cccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)c1 1105866 VZBCTDRDSRJQHN-NRFANRHFSA-N 433.895 4.645 0 40 IJAB Cc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 1201233 SPFVZACNGAUKRH-HQQJGFCBSA-N 426.512 4.801 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccccc3OC)cc2c1 1327350 VHUNYSTUMYOGKX-UHFFFAOYSA-N 443.503 4.780 0 40 IJAB CCc1ccc(-c2cc(C(=O)NCCCOC)c3cc(Br)ccc3n2)cc1 2108278 HPJWWTJUKOSKEY-UHFFFAOYSA-N 427.342 4.993 0 40 IJAB CSc1nc(N2CCOCC2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2367752 QKXKJLMPPHNOST-UHFFFAOYSA-N 444.626 4.773 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1 2400099 PJNJORAXVUOWAG-HSZRJFAPSA-N 429.447 4.729 0 40 IJAB COc1cccc(NC(=O)[C@H](OC(=O)/C=C/c2cnc3ccccc3n2)c2ccccc2)c1 2640071 UKBAVNKJJHJJTA-LECGRMGRSA-N 439.471 4.575 0 40 IJAB Cc1nn(C)cc1-c1cc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)c2ccccc2n1 2805293 LVXLHLZJCPZZKJ-UHFFFAOYSA-N 440.482 4.580 0 40 IJAB CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)NCc1ccccc1Cl 3009824 XRGWGVUNMUGQAE-JWGURIENSA-N 434.923 4.826 0 40 IJAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1-c1nc2ccccc2s1 3246959 SZYBKMQGVUNLDB-UHFFFAOYSA-N 428.513 4.705 0 40 IJAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C2=O 3280574 UVQLZGFGPPUDBI-GIGQVBGESA-N 446.762 4.722 0 40 IJAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21 3336912 JLLVNYKSKJBXIE-UHFFFAOYSA-N 436.467 4.727 0 40 IJAB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1 4237203 LSEBSJDFUIFFMR-PKOBYXMFSA-N 437.609 4.699 0 40 IJAB biogenic,in-vitro CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 6960792 AVYUYPRQQYBTQW-UHFFFAOYSA-N 426.582 4.881 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)C(c1ccccc1)c1ccccc1 7911293 NBNJLAQDSPVHRG-VWLOTQADSA-N 426.560 4.559 0 40 IJAB COc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)cc1OC 8397819 YWZSIMMUSSPMJA-UHFFFAOYSA-N 438.858 4.634 0 40 IJAB COc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1C 8961321 ZUTZXTZYZRQAJA-UHFFFAOYSA-N 438.505 4.779 0 40 IJAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccccc1 9124905 QHQBULYWSUOGOQ-MRXNPFEDSA-N 429.567 4.765 0 40 IJAB COc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2OC)c1 9280866 LOUUQLFDDVNOQU-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB CC(C)(NC(=O)Nc1cccnc1)c1cccc(C(C)(C)NC(=O)Nc2cccnc2)c1 9283006 LIQIDZGLICOHPT-UHFFFAOYSA-N 432.528 4.590 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 9390643 VHKYZCJYLKGZAD-UHFFFAOYSA-N 441.480 4.944 0 40 IJAB O=C1CN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c2ccccc2N1 9468301 FWLVONNZUMRRMZ-UHFFFAOYSA-N 440.528 4.821 0 40 IJAB Cc1oc2cc(OCC(=O)NCCCOC(C)C)ccc2c(=O)c1-c1ccc(Cl)cc1 9548015 WWJMNGAVPHLGEO-UHFFFAOYSA-N 443.927 4.732 0 40 IJAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)[C@@H]1C 9631010 WMJBORNDKVKQOC-CPUCHLNUSA-N 448.972 4.752 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1 9671461 QGARFJSTCHAAJP-RUZDIDTESA-N 449.639 4.519 0 40 IJAB CCOc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1 9678206 NECLTCCXDBVFRJ-UHFFFAOYSA-N 432.867 4.884 0 40 IJAB CCN1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1 9846273 JCHJTBNSXKOHLN-UHFFFAOYSA-N 442.774 4.806 0 40 IJAB COc1ccc(-c2nnc(SCc3cc(-c4ccco4)on3)n2C[C@H]2CCCO2)cc1 9870753 GRBOIPKRIAILBV-GOSISDBHSA-N 438.509 4.673 0 40 IJAB O=C(C[C@@H]1C(=O)Oc2ccccc2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccccc1 9926888 OENDUQVEMLHUQY-LJQANCHMSA-N 435.867 4.695 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc2c(s1)CCCCC2 9950221 CUJNBUZHDHKUKL-UHFFFAOYSA-N 433.580 4.527 0 40 IJAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241734 ZQEMCYIGKYBWBA-XZOQPEGZSA-N 446.551 4.535 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2cccs2)c1 12775318 ZMSPYVYXQHPQKH-UHFFFAOYSA-N 430.551 4.823 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)o2)cc1 12791670 ZLBWCPOBLDZVDF-GOSISDBHSA-N 432.549 4.994 0 40 IJAB Cc1sc2ncn(CC(=O)N(CC(F)(F)F)[C@H](C)C3CC3)c(=O)c2c1-c1ccccc1 12820772 JNHNZOSSPJESFH-CYBMUJFWSA-N 449.498 4.623 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)Cc3ccccc3)C3CCCCC3)n2)cc1OC 12843388 IPGCKWSVOATPNN-UHFFFAOYSA-N 435.524 4.658 0 40 IJAB CC(=O)c1cccc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1 12851851 LGPWAWPGYFHOSQ-UHFFFAOYSA-N 429.398 4.532 0 40 IJAB CCOC(=O)Cc1csc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1 12918193 HBBBRZSREBJDST-UHFFFAOYSA-N 440.590 4.589 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cs1 12975762 DXKZOJLESQFFRI-NRFANRHFSA-N 435.549 4.936 0 40 IJAB C[C@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(F)c(Cl)c1 12985856 MTMUSKQUTPTMLO-AWEZNQCLSA-N 428.895 4.870 0 40 IJAB O=C(OCc1ccccc1)N1CN(Cc2ccccc2)Cc2c1oc1ccccc1c2=O 13426909 RCPNXDMADRMXPO-UHFFFAOYSA-N 426.472 4.910 0 40 IJAB CCOc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 13670245 XHXFORDAWSBHLV-AREMUKBSSA-N 446.572 4.790 0 40 IJAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NCCC1=CCCCC1 14137667 GWBNLEDINZJMHE-ZDUSSCGKSA-N 436.375 4.986 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 14271923 RIGALZHVWUYDHW-UHFFFAOYSA-N 442.428 4.542 0 40 IJAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(OC)c(Br)c2)c1 16610435 LUWPZNYGFBCXAY-GFCCVEGCSA-N 437.359 4.762 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 16902520 CDPJAWDIASQRNL-FQEVSTJZSA-N 432.568 4.514 0 40 IJAB Cc1ccc2c(Cl)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2c1 17096242 NLTGOVNXSJDVAL-UHFFFAOYSA-N 428.941 4.550 0 40 IJAB CCOC(=O)C1=C(NC(=O)C(c2ccccc2)c2ccccc2)Nc2ccccc2N=C1C 18084172 ICDONXHBWQMWTK-UHFFFAOYSA-N 439.515 4.928 0 40 IJAB COc1ccc(CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc1F 19564768 JDMWOUPBBUZSEX-UHFFFAOYSA-N 433.430 4.565 0 40 IJAB Cc1nc(NC(=O)C(C)(c2ccccc2)c2ccccc2)ccc1I 19635318 CFCQPQRJRATFTP-UHFFFAOYSA-N 442.300 4.939 0 40 IJAB COc1cc([C@H]2CC(=O)c3c(C)nc(Nc4cccc(C)c4)nc3C2)cc(OC)c1OC 20101641 LPKVVFTVCWOXPE-MRXNPFEDSA-N 433.508 4.776 0 40 IJAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2ncc(-c3ccc(F)cc3)o2)C1=O 22240408 DUSPPCSWQPNJGH-QHCPKHFHSA-N 425.435 4.757 0 40 IJAB O=c1c(Nc2cccc(Cl)c2Cl)nnc(SCc2ccco2)n1-n1cccc1 28536186 PIPZXJXROGTAIR-UHFFFAOYSA-N 434.308 4.687 0 40 IJAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)CCc2nnc(-c3ccsc3)o2)cc1 31079609 QOGONJQVOGLAFY-UHFFFAOYSA-N 446.576 4.776 0 40 IJAB COc1ccc(-c2noc(-c3ccc(NC(=O)[C@H](C)Oc4ccccc4F)cc3)n2)cc1 32624050 LSDLQRCCGGRBBM-HNNXBMFYSA-N 433.439 4.957 0 40 IJAB Cc1nc(C2CC2)nc2sc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c(C)c12 32909937 DOARLUQQDUTZLO-KRWDZBQOSA-N 435.549 4.934 0 40 IJAB C[C@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1)c1ccccn1 36393206 YNYPNFLPZAJJNG-AWEZNQCLSA-N 439.928 4.652 0 40 IJAB O=C(/C=C/c1ccc(Br)o1)NCc1cccc(C(=O)Nc2ccccc2)c1 40106703 MKXPMKBPMIZCSJ-ZRDIBKRKSA-N 425.282 4.624 0 40 IJAB Cc1cccc(C)c1-n1c(C)nc2nc(N3c4ccccc4C[C@@H]3C)[nH]c(=O)c2c1=S 40386928 XOXFWQODQRUYGP-HNNXBMFYSA-N 429.549 4.846 0 40 IJAB O=C(CN1CC(c2nc(-c3cccs3)no2)C1)Nc1cc(C(F)(F)F)ccc1Cl 49484564 QMGGHYRJRWLJJK-UHFFFAOYSA-N 442.850 4.508 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1)c1ccccc1 57489101 OOYLYNXTUHPSNL-UHFFFAOYSA-N 441.603 4.517 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cn1cnc2c(-c3ccc(Cl)cc3)cn(C)c2c1=O 67235755 KPBNOJYBSRTNKQ-UHFFFAOYSA-N 441.318 4.656 0 40 IJAB Cc1ccc(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(F)cc34)CC2)cc1 67288193 BOGFPGSRMPAQQD-UHFFFAOYSA-N 432.543 4.635 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359801 IPCNORHVZTUWCO-QGZVFWFLSA-N 425.891 4.721 0 40 IJAB Cc1cccnc1Nc1ccc(C2CCN(C(=O)[C@@H](C)n3ccnc3C(C)C)CC2)nc1 72374328 JTNZNALHWZQSGC-LJQANCHMSA-N 432.572 4.816 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccc(F)cc2)cc1OCC 108279330 QXUSJMNSJBGZIJ-UHFFFAOYSA-N 443.256 4.870 0 40 IJAB CC(C)C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 220007290 NKPICXJEVNSAFL-HSZRJFAPSA-N 428.598 4.769 0 40 IJAB CCc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 220282446 MXXXSJASESHJTP-ZWKOTPCHSA-N 430.614 4.578 0 40 IJAB CC(C)Oc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220435015 DAHRZCWSYGOCCT-ZDUSSCGKSA-N 445.368 4.574 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 222900716 WDMNVWCKQXOHPJ-QHCPKHFHSA-N 426.626 4.603 0 40 IJAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1)c1ccc(C)c(C)c1 223570566 KRMRQNZWBHFHIV-VNLJKWRZSA-N 432.520 4.943 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223593146 XHEMYNJTWNTTAV-LJQANCHMSA-N 434.577 4.662 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cc(Cl)ccc2C)cc1 223603883 HRXSVPBWTYOEPB-UHFFFAOYSA-N 449.016 4.849 0 40 IJAB Cc1ccc(C(=O)NCc2ccccc2F)cc1NS(=O)(=O)c1ccc(Cl)cc1 224101763 BNOTWRYEKPQZEL-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1F 224386709 RGBCZOFKRDQCEB-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB Cc1cccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 224430768 ZBIJEHWFHXRGBX-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 224534018 CHJKHXCPSSSWHO-GIDUJCDVSA-N 442.924 4.801 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 225157473 NKOJZCKMOHZMKF-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225422725 HNCGOFXKHWFVJI-RTBURBONSA-N 447.044 4.948 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)[nH]c1C 225542622 TWXUARGEHCSLLU-DNQXCXABSA-N 447.608 4.590 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225572781 NWCWSYIVKVQYEB-SFHVURJKSA-N 433.017 4.824 0 40 IJAB O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H](c1cccnc1)C1CCOCC1 225619856 USCQQFGEBZGRRR-HXUWFJFHSA-N 426.866 4.971 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(=O)N(C)C)CCN(C(=O)c4cccnc4)CC3)cc2)c1 257306998 SWVBEQKIAKOSBL-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)n1 257315711 VCMWIQSLMPLDFT-JOCHJYFZSA-N 447.564 4.522 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1 408563718 WWDOFXPNTKPVMG-UHFFFAOYSA-N 449.290 4.543 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C(C)C 408681852 ZTNJQZXSMGQLFT-UHFFFAOYSA-N 430.570 4.682 0 40 IJAB CCCCc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 409262357 HAPQMUPXDOMURI-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)c1 409410253 UJPHLOGMMZGKMI-FTRWYGJKSA-N 432.973 4.676 0 40 IJAB Cc1ccccc1C1(CNC(=O)c2ccc3c(c2)nc(O)n3C2CCCC2)CCOCC1 511678714 DYCKCDFBMJZCTQ-UHFFFAOYSA-N 433.552 4.644 0 40 IJAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCCn1cncn1 643550952 MKSJTBFFIZGBPA-QHCPKHFHSA-N 447.583 4.506 0 40 IJAB COc1ccccc1-c1cc(C)nc([C@@H]2CN(C(=O)CCc3ccccc3F)CCO2)c1 2037834459 GLBKCOVPLKBLBC-VWLOTQADSA-N 434.511 4.737 0 40 IJAB COc1cc(-c2nnc(N(Cc3ccccc3)C(=O)C3CCC3)s2)cc(OC)c1OC 1345698 WGDAHOJQNLOYIJ-UHFFFAOYSA-N 439.537 4.564 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NC(C)(C)C)n12)CC[C@@H](C)C3 1376559 ROTRMEKLKPZVRB-GFCCVEGCSA-N 431.631 4.594 0 40 IJAB Cc1cc(C)c2nc(Cl)c(CN(C[C@H]3COCCO3)C(=O)C3CCCCC3)cc2c1 1378606 VUCRFHLKATWIKU-NRFANRHFSA-N 430.976 4.829 0 40 IJAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)ccc12 2094001 MMHYJNIVXYNWHJ-GOSISDBHSA-N 429.513 4.749 0 40 IJAB biogenic COCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(Cl)cc1 2128655 VPBIEMPXOAOJPS-UHFFFAOYSA-N 430.961 4.593 0 40 IJAB CCCCn1c(O)c(C(=O)Nc2ccc(C)cc2Br)c(=O)c2ccccc21 2290877 IPUYHNUAWNZENL-UHFFFAOYSA-N 429.314 4.830 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1Oc1ccccc1 2642857 MVTZNNLTFXLMRH-UHFFFAOYSA-N 432.505 4.799 0 40 IJAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3C)c3ccccc23)cc1 2722259 FTDNGHNYFYSUMY-UHFFFAOYSA-N 432.545 4.719 0 40 IJAB CCCCc1nc(=O)c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(CCCC)[nH]1 3651471 UKEZYWUWLICNPR-UHFFFAOYSA-N 442.567 4.893 0 40 IJAB investigational CCCCn1c([C@H](C)Oc2ccc(Cl)cc2Cl)nc2cc(S(N)(=O)=O)ccc21 6198992 FSYLYSSBGQSPHH-LBPRGKRZSA-N 442.368 4.931 0 40 IJAB COc1cc(CSc2nc(CC(=O)Nc3ccc(F)c(F)c3)cs2)cc(OC)c1 8853744 KCNWIULCMLSUOQ-UHFFFAOYSA-N 436.505 4.912 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)Cc3ccccc3F)ccc2Oc2ccccc21 8961171 KDDKHYJLVFKNCJ-UHFFFAOYSA-N 426.469 4.540 0 40 IJAB COc1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3O)n[nH]c2C)cc1OC 9060239 JMARUOWAJWKFGP-UHFFFAOYSA-N 437.540 4.640 0 40 IJAB O=C(CSCCOc1ccc(Br)cc1)Nc1ccccc1OC(F)F 9119550 OSGDSDZSRNTWSL-UHFFFAOYSA-N 432.286 4.801 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)s1 9169464 FBPDEVXZDLCRBJ-UHFFFAOYSA-N 436.599 4.655 0 40 IJAB Cc1ccc(NC(=O)CCc2nc3cc(Cl)ccc3n(Cc3ccccc3)c2=O)cc1 9244495 VANNVGIMIKDYTD-UHFFFAOYSA-N 431.923 4.978 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2OC(F)F)NC(=O)N1 9372972 PCPKEVRUZMKUNV-INIZCTEOSA-N 441.356 4.573 0 40 IJAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)NC3CCCC3)c3ccccc32)c1 9394625 MFRDKDMNEHWMCW-UHFFFAOYSA-N 449.620 4.839 0 40 IJAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Br)cc1 9409249 OSHBZVBIPNGNHZ-HXUWFJFHSA-N 426.314 4.890 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1ccccc1C)C[S@](=O)C2 9413384 CFIHHBYVULPQQY-YTTGMZPUSA-N 445.544 4.747 0 40 IJAB COc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1 9467578 MHDPSVZAVWNYFZ-UHFFFAOYSA-N 446.528 4.830 0 40 IJAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CCSc2ccc(Cl)cc2)C1=O 9646901 MJCRDYIRXLDZMJ-GOSISDBHSA-N 439.762 4.662 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)Cc3ccccc3F)C1)N2 12181849 LNMUEEMBKRNFLK-YTQUADARSA-N 448.533 4.791 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@H](c1ccc(Cl)cc1)OC2=O 12274615 DSKIWVJAHXRBSE-OAQYLSRUSA-N 435.863 4.833 0 40 IJAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1ccc(F)c(F)c1 12414531 POKGNDOFCCOXMX-UHFFFAOYSA-N 443.812 4.773 0 40 IJAB C[C@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1nc2ccccc2[nH]1 12540836 ZKQHCGDMROIXLH-ZDUSSCGKSA-N 426.929 4.672 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)cc1C 12948612 XRWVMIJWQJXGCU-NSHDSACASA-N 425.710 4.775 0 40 IJAB CCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3cccc(Cl)c3)nc12 13071930 GDXPLHUSRDIPHW-UHFFFAOYSA-N 441.988 4.723 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 13687628 YXEPNMZUECRAEI-ACRUOGEOSA-N 449.304 4.500 0 40 IJAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2cccc(Cl)c2Cl)N3)C1 15947024 ZOGMQQUKBVPMJE-HNNXBMFYSA-N 426.325 4.998 0 40 IJAB COc1ccc(-c2ccc(CCC(=O)N[C@@H](c3ccc(OC)cc3)c3nccn3C)o2)cc1 16476772 XKQVEMLXYWQKOD-VWLOTQADSA-N 445.519 4.536 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)c(F)c1F 17095249 NEHBQLUNCAWKAP-UHFFFAOYSA-N 427.206 4.685 0 40 IJAB O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 17097483 KVSDBPXMWGZYSO-ZHACJKMWSA-N 431.473 4.805 0 40 IJAB CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)ccc1C 17179772 GMHDUGIQHQUTBH-UHFFFAOYSA-N 438.940 4.910 0 40 IJAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 18113328 YNBVLZCFPMEYQD-UHFFFAOYSA-N 435.398 4.921 0 40 IJAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(N2CCCC2=O)c1 18157629 QRRUQPQKVQQXGX-UHFFFAOYSA-N 436.515 4.596 0 40 IJAB Cc1cc(C(F)(F)F)c2c(C3CCN(C(=O)CCCc4ccncc4)CC3)noc2n1 19569001 KROOFFQDHBVMDB-UHFFFAOYSA-N 432.446 4.674 0 40 IJAB CNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc3ncccc3c2)C1 19591556 KQJWPGDQIIFZSS-GDLZYMKVSA-N 449.554 4.723 0 40 IJAB COc1ccc2nc(NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)sc2c1 27969966 AEAVMXZOQLSARW-UHFFFAOYSA-N 443.326 4.565 0 40 IJAB CC1=C[C@@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 30881246 JTTPSRQRBBOCDL-FIXSFTCYSA-N 440.632 4.574 0 40 IJAB biogenic,in-vitro CC(=O)c1ccc(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)cc1 32578776 DYJFVYBXQQLMIF-UHFFFAOYSA-N 427.460 4.932 0 40 IJAB Cc1nc(C)c(-c2nnc(SCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)o2)s1 32905941 YFVQLXXPCJUFEM-GFCCVEGCSA-N 428.583 4.658 0 40 IJAB Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272029 XKUCDRSMINTBIU-UHFFFAOYSA-N 430.888 4.845 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 33681355 CYUIXIJIQRUNPV-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1c(-c2ccccc2)nn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1 35684859 ZPSQVDLRZKQAFA-INIZCTEOSA-N 430.386 4.929 0 40 IJAB Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCc4ccccc4)s3)c2C)cc1C 38654758 NBXZSHKYRPHJFA-UHFFFAOYSA-N 431.565 4.597 0 40 IJAB COc1ccccc1CN(Cc1ccccc1OC)c1c(C)n(C)n(-c2ccccc2)c1=O 58368579 NLKGCDHHMBVLIG-UHFFFAOYSA-N 443.547 4.708 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c1 67216923 FIKCTVGUEMNISF-IYBDPMFKSA-N 441.622 4.661 0 40 IJAB COc1cccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(C)cc3)c3ccc(Cl)cc32)c1 68713036 AARKGALSERYCIW-VWLOTQADSA-N 435.907 4.664 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H]4CCOC(C)(C)C4)c(C)c3cc2c1C 70666488 OTUKANUYMRTLGH-QGZVFWFLSA-N 425.525 4.779 0 40 IJAB biogenic Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c2ccccc2)c1 71821945 CDIHSRHTPGZIAA-ZEQRLZLVSA-N 446.478 4.859 0 40 IJAB COc1ccccc1Cc1cc(C)nc([C@@H]2CCCN(C(=O)CCc3c(C)n[nH]c3C)C2)c1 72354032 UNGVUSQGXUFECA-HSZRJFAPSA-N 446.595 4.668 0 40 IJAB COc1ccc(CNC(=O)C(C)(C)Oc2ccc([C@H]3CC3(Cl)Cl)cc2)cc1OC 72402251 JZORDPFBLQTUKV-QGZVFWFLSA-N 438.351 4.839 0 40 IJAB O=C(NCc1ccc(Cl)c(NC(=O)c2cc(Cl)ccn2)c1)c1cc(Cl)ccn1 84341316 UCPSMFHTMGJLOA-UHFFFAOYSA-N 435.698 4.619 0 40 IJAB CCC[C@H](C(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)c1ccccc1 96585621 YRIWBOHHAVUTKK-XTFSCAMASA-N 426.513 4.562 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)CCc3ccccc3F)CC2)on1 100743695 LOTQFPNCEPAOFX-PUZFROQSSA-N 436.531 4.910 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 101028524 LVAJSZIPURXYJK-WXNNJLFXSA-N 430.932 4.870 0 40 IJAB COc1cc([C@@H]2CC3=Nc4ncnn4[C@@H](c4ccc(C)cc4)C3=C(O)C2)cc(OC)c1OC 102667601 DJQZXHBCWNXVGU-MWTRTKDXSA-N 446.507 4.678 0 40 IJAB CCOc1ccc(N2C(=O)/C(=C\Nc3ccsc3C(=O)OC)c3ccccc3C2=O)cc1 102921299 FYPRFEXSMJKGSC-RGEXLXHISA-N 448.500 4.573 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 220374081 OFIXPRGPXJTYHC-DYESRHJHSA-N 437.005 4.687 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220700127 BZTDDWIHFABEDO-INIZCTEOSA-N 435.760 4.830 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220706181 DGVPCCQMCXMZCG-KUHUBIRLSA-N 443.396 4.724 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222866573 NYEIZPMAEGRIGR-SFHVURJKSA-N 430.589 4.948 0 40 IJAB CC[C@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223120072 OGBNQWMBPYLQDT-QFIPXVFZSA-N 446.588 4.518 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 223271189 BOYWMPUXZBMXDS-QFIPXVFZSA-N 426.626 4.950 0 40 IJAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 223283402 YGCVEORDMDSQRL-RTWAWAEBSA-N 426.973 4.529 0 40 IJAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCCc2ccccc2)c2ccccc2)cc1 223555306 ZXMIMHKULULQTM-AREMUKBSSA-N 444.575 4.780 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@H](C)C(=O)NC1CCCC1 223788178 ZYWADJOYVAHUGP-LJQANCHMSA-N 442.600 4.843 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223819681 ACTSPDPXVOAQPH-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)cc1 223965167 WGLQHYRTSBEICT-BJKOFHAPSA-N 445.592 4.970 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 224077076 MKJQVDGQNBQVME-SFHVURJKSA-N 436.527 4.690 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1cccc(OC)c1 224591642 OHIBEEHPFXITJC-UHFFFAOYSA-N 446.547 4.635 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1Cl 224640778 AUNPHHGNAIHZCG-HSZRJFAPSA-N 426.988 4.791 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 224754371 WTMMRRPJKRZPMI-UHFFFAOYSA-N 434.577 4.737 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1Cl 224995892 PAFLWHSQZIZCFI-LJQANCHMSA-N 442.987 4.628 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 225377783 DZNATTFOUNMILV-UXHICEINSA-N 442.625 4.569 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1c(Cl)cccc1Cl 225413124 BXQXMMDGKWIPLS-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB O=C(c1ccccc1-c1ccccc1)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)CO2 257219588 DHIKHNXWNGKEEO-MUUNZHRXSA-N 440.543 4.782 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)c(C)c1 408548712 TUPRTLUVPCJUNS-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB Cc1cc(S(=O)(=O)Nc2c(F)cccc2F)ccc1NC(=O)c1ccc(Cl)cc1 408623098 OVVPMFQIAKMVDS-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB COc1ccc(CCNC(=O)C(=O)c2c(-c3ccc(Cl)cc3)cc3ccccn23)cc1 408637123 YARCNOIHUFPOIM-UHFFFAOYSA-N 432.907 4.810 0 40 IJAB Cc1ccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)cc1Cl 408655524 KWXXPXFBIWZYJE-QPAOKJHLSA-N 425.912 4.675 0 40 IJAB O=C(NN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1ccc(Cl)cc1 408656427 SHKFNDYTRBYWAW-UHFFFAOYSA-N 438.481 4.895 0 40 IJAB CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 408693385 RLMYMTMOHYOWIQ-UHFFFAOYSA-N 444.597 4.855 0 40 IJAB C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1)c1ccccc1 409003862 VPUBLLXFRAWGQM-UUOWRZLLSA-N 427.504 4.745 0 40 IJAB O=C1N/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1Cc1ccc(F)cc1 409010250 BFRUNMHLPHWNQI-WOJGMQOQSA-N 434.452 4.539 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)C1=O 409020465 PQCXIXZDOGKWQE-RBYWHNRPSA-N 425.506 4.562 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O)c1ccccc1 409138079 ZRHWZWBIDMRUEV-LSCVHKIXSA-N 441.306 4.850 0 40 IJAB O=C(CCc1ccnc2ccccc12)Nc1cccc(NC(=O)NCc2ccncc2)c1 605660679 OZQQXICGKNHMGN-UHFFFAOYSA-N 425.492 4.523 0 40 IJAB COc1ccc(C(=O)N2CCC[C@]3(C[C@@H](Oc4ccc(F)cc4)CO3)C2)c2ccccc12 1848355702 HYCOUGABVOACLR-IBVKSMDESA-N 435.495 4.830 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)c(Br)c1 1004056 UAXINHSSSJKXET-UHFFFAOYSA-N 445.357 4.838 0 40 IJAB Nc1c(Br)c(Br)cc2c1-c1ccc(Br)cc1[C@@H]2O 1638396 NRQYBHTVCDKLQB-ZDUSSCGKSA-N 433.925 4.618 0 40 IJAB Cc1c(OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCCC3 2427797 CAZJRLGQLNCMJK-UHFFFAOYSA-N 443.540 4.971 0 40 IJAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 2435790 IRYCWLWSQQRNFT-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)cc2)cc1 3006415 GFKIGUZSGGHTKS-XMMPIXPASA-N 447.531 4.839 0 40 IJAB COc1ccc(OC)c(/C=N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)c1 3208796 VLSIGSFYNWXKFN-FDQSIOCOSA-N 431.536 4.572 0 40 IJAB Cc1cc(C)cc(C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccc(C)cc2C)c1 3223802 QFIZDRXKLWNZTB-UHFFFAOYSA-N 426.516 4.863 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c(Br)c1 3246666 VLZDTYUPLWLQNJ-UHFFFAOYSA-N 429.314 4.743 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)NCCCc1ccccc1 3447620 QEUCEOLFYPHNSZ-UHFFFAOYSA-N 435.593 4.743 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)no1 8750309 NCOQYCFEPRXCDF-UHFFFAOYSA-N 443.891 4.754 0 40 IJAB O=C(CSc1nc(CC(=O)N2CCc3ccccc32)cs1)Nc1ccc(Cl)cc1 8852420 JSMQCXIRAYNPKN-UHFFFAOYSA-N 443.981 4.659 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCCc2ccccc21 8862525 JKGIDJBCQKHJJE-UHFFFAOYSA-N 429.549 4.833 0 40 IJAB Cc1ccc2c(CC(=O)N(CC(=O)Nc3cccc(C)c3C)C[C@@H]3CCCO3)coc2c1 9125196 BIVRJPWAJNVRNU-NRFANRHFSA-N 434.536 4.547 0 40 IJAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)ccc1O 9289567 SASKSPJNJHXPKR-QHCPKHFHSA-N 426.476 4.678 0 40 IJAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN(c2ccccn2)CC1 9366363 HFYQOHIGVAZRGW-UHFFFAOYSA-N 446.501 4.790 0 40 IJAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NCC2CCCCC2)cc1OC 9441812 PGKZUTBRDFXFAE-UHFFFAOYSA-N 442.581 4.745 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9545814 AHWMXJNASSBRPS-SFHVURJKSA-N 433.455 4.621 0 40 IJAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2s1 9632383 PKYWPTGKKRTNQL-UHFFFAOYSA-N 449.985 4.685 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1C 9982154 UOLBZUUGILISTR-UHFFFAOYSA-N 435.505 4.583 0 40 IJAB Cc1cc(C)nc(SCc2nc3cc(NC(=S)NC4CCCC4)ccc3n2C)n1 12324080 IDVTYNVUMYFIPR-UHFFFAOYSA-N 426.615 4.501 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2C[C@H]2C)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 12535942 SCQJKUZYHGPTIK-MLGOLLRUSA-N 426.510 4.705 0 40 IJAB O=C(NCC(c1ccccc1)c1ccccc1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 12600047 SFYHCIGIJHYHOO-QHCPKHFHSA-N 427.548 4.879 0 40 IJAB Cc1c(NC(=O)COc2ccc(Cl)cc2)cccc1C(=O)N1CCc2sccc2C1 13011799 VRBRBDNBIKFKHG-UHFFFAOYSA-N 440.952 4.926 0 40 IJAB Cc1csc2nc(CSc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)cc(=O)n12 13015161 LNGYKZPHZAKDLI-JTQLQIEISA-N 430.580 4.593 0 40 IJAB CC(=O)N[C@@H](CC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1)c1ccc(C)cc1 13022894 KSINPZJWVPQLKK-QHCPKHFHSA-N 430.508 4.845 0 40 IJAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1OC 13027027 LTEJNVOBTQTPIR-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 13135023 FXPANCPOLRNVHO-DLBZAZTESA-N 447.560 4.876 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 13513074 DZXQTHUHKCGXHX-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCc2sccc2[C@H]1c1ccccc1 14244866 SGWCPADHARBRNT-LJQANCHMSA-N 433.501 4.532 0 40 IJAB Cc1n[nH]c(C)c1NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)c1ccccc1 14404747 FHTOLBLVPSVDQQ-UHFFFAOYSA-N 438.487 4.762 0 40 IJAB COc1ccc(-c2csc3ncnc(N[C@H](C)c4ccc(S(C)(=O)=O)cc4)c23)cc1 15119033 IMKWVTWNBKNTJI-CQSZACIVSA-N 439.562 4.944 0 40 IJAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCCCC2)o1 15860438 YIZPSIAFIIQJCR-SFHVURJKSA-N 428.916 4.613 0 40 IJAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnc(-c4ccc(Cl)cc4)o3)ccc21 16762080 LEFOKHWDNLYCHU-LBPRGKRZSA-N 427.913 4.663 0 40 IJAB CCOc1ccc(CN(C(=O)Nc2ccccc2OC)c2nnc3n2CCCCC3)cc1 16769772 MREKWYZSTKYCTA-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB COc1ccccc1-n1nnc(C(=O)OCc2nc(-c3cccc(Cl)c3)oc2C)c1C 16845691 JDOGDSBFSOREJU-UHFFFAOYSA-N 438.871 4.558 0 40 IJAB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(C(=O)O)cc1 17095159 XJEUVHYLOBAOKT-ZRDIBKRKSA-N 426.881 4.825 0 40 IJAB Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl 18178789 JINUOYVBKLCCIQ-HSZRJFAPSA-N 446.894 4.590 0 40 IJAB Cc1cc(OCC(=O)N2CCC[C@@H]2c2nnc(-c3nccc4ccccc34)o2)ccc1Cl 19570711 JSXGOVMKFKYXFD-HXUWFJFHSA-N 448.910 4.989 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)c3ccccc3)C2)nc2c1CCC(=O)N2CC1CCCCC1 19739416 OMNFQGUIJIOWOI-JOCHJYFZSA-N 446.595 4.664 0 40 IJAB Cc1ccccc1C(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 19898582 VMCOJCBQQNQBHD-OAQYLSRUSA-N 433.895 4.645 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OC)c(-c3ccc(CO)o3)c2)cc1Br 20142376 UJFPLODNNHLGAU-UHFFFAOYSA-N 446.297 4.861 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCN1C[C@H](C)O[C@@H](C)C1 21486610 GJFRGKIRGOOJGG-ROUUACIJSA-N 444.597 4.646 0 40 IJAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(OC)c1OCc1ccccc1 22110636 QEZXVAQUPQOWJN-UHFFFAOYSA-N 448.548 4.948 0 40 IJAB CC(=O)N(c1cccc(C)c1)c1nc(CN2CCN(C/C=C/c3ccccc3)CC2)cs1 23247955 BMHAUXHRAUHYHQ-YRNVUSSQSA-N 446.620 4.967 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc(Br)o1 23731957 CYPDYNRQXPMYEU-UHFFFAOYSA-N 436.737 4.829 0 40 IJAB COc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@H]2c2ccccc2)cc1OC 28048099 IITZEVIUGKPVCH-HSZRJFAPSA-N 436.895 4.541 0 40 IJAB CCc1nnc(CSc2nc3cc(Cl)ccc3c(=O)n2-c2cccc(C)c2C)o1 29876555 GNMXHPJYUYMFOB-UHFFFAOYSA-N 426.929 4.894 0 40 IJAB O=C(Nc1ccnn1C1CCCC1)c1ccccc1SCC(=O)N1CCc2ccccc21 32982014 POOGKXYFLKWMIK-UHFFFAOYSA-N 446.576 4.932 0 40 IJAB CC(C)(C)c1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccc(O)cc32)cc(C(C)(C)C)c1O 35622717 HMWYLJGLRBQWBV-RTWAWAEBSA-N 436.552 4.862 0 40 IJAB CC[C@H](NC(=O)c1cc(-c2ccc(OC)cc2)nc2c1cnn2C)c1ccc(OC)cc1 36613398 WTLFBAMXHBUVSN-QFIPXVFZSA-N 430.508 4.534 0 40 IJAB O=c1cc(C(F)F)c2cn(C3CCCC3)nc2n1S(=O)(=O)c1ccc2ccccc2c1 36621525 VWZVPFPEFGEMPO-UHFFFAOYSA-N 443.475 4.641 0 40 IJAB CCCCn1nc(C(=O)N[C@@H]2CCSc3ccc(Cl)cc32)c2ccccc2c1=O 48236705 JJMGHUXTWACLRV-GOSISDBHSA-N 427.957 4.817 0 40 IJAB CCC(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccc(C(F)(F)F)cc1 49007709 IEICBHLDPKSDGJ-UHFFFAOYSA-N 434.443 4.502 0 40 IJAB Cc1nccn1-c1ccc(CNC(=O)c2c(Br)c3ccccc3n2C)cc1F 58434168 CNXHQVJQWIJZJA-UHFFFAOYSA-N 441.304 4.504 0 40 IJAB Cc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1C 59382281 FOFQLYDITBKIIT-UHFFFAOYSA-N 426.582 4.505 0 40 IJAB O=C(NCc1ccc(F)c(Cl)c1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1 67261293 GIVURMYQDNHMLF-UHFFFAOYSA-N 442.281 4.705 0 40 IJAB Cc1cc([C@@H]2CCCN2C(=O)c2ccc(-n3nc(C)c(Br)c3C)cc2)no1 69351700 QJOWKDWQECRKHZ-SFHVURJKSA-N 429.318 4.525 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)c1cccs1 72330427 AHCNFQLWXMZFPT-JTSKRJEESA-N 427.520 4.805 0 40 IJAB Cc1cccnc1Nc1ccc([C@H]2CCCN2S(=O)(=O)Cc2cccc(Cl)c2)nc1 72353167 KNSYNVZWULDVOI-OAQYLSRUSA-N 442.972 4.849 0 40 IJAB O=C(Cc1ccncc1)N1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359593 RHKTUUDTOJYQRC-SFHVURJKSA-N 426.442 4.506 0 40 IJAB CCc1nn2c(c1-c1ccccc1)NC(=O)[C@H]2CC(=O)Nc1cccc(C(F)(F)F)c1 72453220 FSIJMGSGQIQLEP-QGZVFWFLSA-N 428.414 4.653 0 40 IJAB CCSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1)=C(C)N2 80324703 LNFHQTQTSYVLAA-SFHVURJKSA-N 425.945 4.971 0 40 IJAB C[C@H](NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)[C@@H]1C[C@H]2CC[C@H]1C2 102640482 ODIIVLYKLUMYRF-OTRWWLKZSA-N 428.458 4.970 0 40 IJAB Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)c(C)c1 102663083 MWQRUOLFFTVKCY-GMKZXUHWSA-N 430.479 4.802 0 40 IJAB O=C(Nc1ccc(S[C@@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1)C1CC1 113560150 UKKFTDCACICUHA-MRXNPFEDSA-N 435.332 4.766 0 40 IJAB COc1ccc(OC)c(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c1 215051594 KIXVDBKAMHEKNN-LICLKQGHSA-N 434.311 4.703 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 219124845 GRVLNKXWSPEWHN-XZOQPEGZSA-N 430.614 4.732 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 219633800 LUOSSBDLZXMEBR-NRFANRHFSA-N 437.005 4.771 0 40 IJAB CCc1ccc(O[C@@H](CC)C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1 222901695 RAXRLUOATCGHPM-SFHVURJKSA-N 444.329 4.535 0 40 IJAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 223241918 HUCHHLDHFVIKRF-YADHBBJMSA-N 441.000 4.919 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(C)cc1 223436751 DVSJPWXLYBXTHB-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 223815005 XCSPRGCCHPJEEX-QHCPKHFHSA-N 428.548 4.708 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223852632 CQYISQDGSHTCAY-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CC(C)(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 224080534 BAUQFBPABCDVTO-UHFFFAOYSA-N 440.540 4.854 0 40 IJAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccccc1Cl 224135953 KSYJKKMWVZFXMT-UHFFFAOYSA-N 425.868 4.951 0 40 IJAB CN(c1ccc(Cl)c(C(=O)NC2CCCCC2)c1)S(=O)(=O)c1ccc(Cl)cc1 224345199 ANDJNFFZAHKJPR-UHFFFAOYSA-N 441.380 4.881 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CN(CC)S(=O)(=O)c2ccccc2)cc1)c1ccccc1 224450579 HQWOONSJHDLOOA-XMMPIXPASA-N 436.577 4.779 0 40 IJAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 224531299 AVQNXWUIDGVMNN-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 225573319 JSFFURINUGSTPG-SFHVURJKSA-N 430.976 4.784 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1 225687575 GPKQDGZVUVVAOE-IBGZPJMESA-N 428.554 4.769 0 40 IJAB COC(=O)c1cc(Br)cc(Br)c1-c1cc2ccccc2oc1=O 226357536 AZDQARZUXDUAQQ-UHFFFAOYSA-N 438.071 4.772 0 40 IJAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)c1 408672875 XSQFRCADWUTLBI-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]2C1 408673530 SQXLVMLLZYJYGE-XOKHGSTOSA-N 430.426 4.883 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Cl)c1Cl)c1ccc(Cl)cc1 408679608 OMWRJMYDVAIKFR-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O 408687412 UFULYYWMEFQZFQ-UHFFFAOYSA-N 425.271 4.847 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4C)cc3)C(=O)O2)cc1 409008961 PHCPYCKOFKXPRX-KQWNVCNZSA-N 427.456 4.957 0 40 IJAB COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 409064853 QHQOLZHXSBRJGU-UHFFFAOYSA-N 442.559 4.573 0 40 IJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 506010553 ZYAAKMDWIQGQLH-NRFANRHFSA-N 439.494 4.792 0 40 IJAB Cc1cccc(CC(=O)N2CCOCCOc3ccc(C)cc3Cc3cccc(c3)C2)c1 643572979 SQQPJFUEVRDGET-UHFFFAOYSA-N 429.560 4.875 0 40 IJAB COc1ncnc(OC)c1C(=O)NCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1 1530068575 JMAHNAJFSYFDSV-UHFFFAOYSA-N 434.279 4.523 0 40 IJAB O=C(c1cc(=O)c2ccccc2o1)N1CCS[C@H]1c1ccc(F)c(Br)c1 1565523201 IYJCRZJOOPNTQA-IBGZPJMESA-N 434.286 4.582 0 40 IJAB O=C(CCc1ccccc1)N[C@@H]1CCC12CCN(C(=O)c1cnc(Cl)cc1Cl)CC2 1614940141 DOTBTVRHRGNLSS-LJQANCHMSA-N 446.378 4.522 0 40 IJAB Cc1cc(Br)cc(Br)c1OCC(=O)N1CCCc2ccccc21 674409 MJKQIKQMRCEZEH-UHFFFAOYSA-N 439.147 4.878 0 40 IJAB Cc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1C 914900 REOZYIWRVCXTBW-UHFFFAOYSA-N 438.574 4.598 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Oc1cccc(C(F)(F)F)c1 1393945 HHOOJHSWIXFEBQ-UHFFFAOYSA-N 435.423 4.506 0 40 IJAB Cc1c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2113749 RYZNIORVTZZAJB-IBGZPJMESA-N 441.524 4.612 0 40 IJAB biogenic CSc1ccccc1NC(=O)COc1ccc(Br)cc1Br 2647601 AETMVZSQBVNKOO-UHFFFAOYSA-N 431.149 4.951 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(Br)o2)c2ccccc2)c1 3331831 FJDZONVBKXTBTC-LJQANCHMSA-N 442.265 4.782 0 40 IJAB CSc1nc2ccc(NC(=O)COc3ccc4c5c(c(=O)oc4c3)CCC5)cc2s1 3432097 WXPXHRYUVJYJKQ-UHFFFAOYSA-N 438.530 4.631 0 40 IJAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 3656141 GNHXDQQYANBPFF-QFIPXVFZSA-N 449.409 4.531 0 40 IJAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@H]2CCCCO2)CC1 8727515 FENJWRHDLXXIMV-QGZVFWFLSA-N 443.638 4.988 0 40 IJAB COc1cc2c(cc1OC)CN1C(=S)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@H]1C2 8770491 JRRKPNAZHJRATO-OAQYLSRUSA-N 446.528 4.555 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1cccc2ccccc12 8927798 MLWACLSEJMPPLN-HHHXNRCGSA-N 425.459 4.986 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc(F)cc3)nc21 9131665 JHQHKTMBDURMRR-OAHLLOKOSA-N 425.485 4.520 0 40 IJAB COc1cc(CNCCCSc2ncccn2)ccc1OCc1ccc(Cl)cc1 9224964 LFLDNNCGOVSSPL-UHFFFAOYSA-N 429.973 4.990 0 40 IJAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(F)cc2)s1 9593441 FLPCNWWMVUUQNA-GOSISDBHSA-N 439.443 4.625 0 40 IJAB COc1cccc(-c2nc(COC(=O)COc3ccc(Cl)c(C)c3)cs2)c1OC 9780543 XCAOTLRRGVIFHK-UHFFFAOYSA-N 433.913 4.911 0 40 IJAB COc1cn(CC(=O)Nc2cc(C)cc(C)c2)c(CSc2ccc(F)cc2)cc1=O 9815998 IOEHXODAACGUSK-UHFFFAOYSA-N 426.513 4.544 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1cccc(F)c1 10233164 YJSTZTBRAREFLU-QHCPKHFHSA-N 436.527 4.826 0 40 IJAB COc1ccc(F)cc1C(=O)COC(=O)c1ccccc1SCc1csc(C)n1 10574569 NTPXLGCGKFFLOF-UHFFFAOYSA-N 431.510 4.931 0 40 IJAB CCOc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12411836 CSASVGCVSIKPNN-RUZDIDTESA-N 448.519 4.704 0 40 IJAB O=C(Cn1cc(Br)ccc1=O)Nc1cc(Cl)ccc1Oc1ccccc1 12786852 RNXVLQWDHGXCJK-UHFFFAOYSA-N 433.689 4.695 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(CCc1ccccc1)C(=O)c1ccco1 13025674 RKDFLEONWOGMII-XMMPIXPASA-N 434.511 4.904 0 40 IJAB C[C@H](NC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)c1ccc(Br)cc1 13049389 JQNBYKBOGUOJBS-AWEZNQCLSA-N 442.313 4.855 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2CC)cc1 13841885 QIHNKKAHVANZKB-UHFFFAOYSA-N 430.961 4.824 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)c3ccc(N(C)C)cc3)cc2)c1C 14405300 ZVIOQUGFURIFTB-UHFFFAOYSA-N 433.556 4.871 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccccc2)cc1 14609672 QICZMYPCNRGADA-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)Nc1cccc(Br)c1 15880568 FYZQRFZXQWDVDI-UHFFFAOYSA-N 431.315 4.731 0 40 IJAB Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1 17013433 DYNIGQYYHMIMPI-UHFFFAOYSA-N 426.318 4.609 0 40 IJAB Cc1ccc(-c2cccc(C[C@]3(C(=O)N(C)C)CCN(C(=O)c4ccc(C)nc4)C3)c2)cc1 19212584 QAVWBBCPASEJTK-MUUNZHRXSA-N 441.575 4.529 0 40 IJAB O=C(C1CCCC1)N1CC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1 19294151 OEKMPVFWNVEMHJ-LJQANCHMSA-N 431.515 4.927 0 40 IJAB COc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccc(-c4ccccc4)cc3)CC1)O2 19562205 ODLRKUYNODALKM-IZZNHLLZSA-N 445.559 4.746 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860945 TXCOVICSAVXXMI-FQEVSTJZSA-N 449.016 4.645 0 40 IJAB COc1ccc(CN2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)c(OC)c1 20609825 QNILKYBGIZYLBP-UHFFFAOYSA-N 429.472 4.829 0 40 IJAB biogenic CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 20634796 ZDMARLANJIAGAU-INIZCTEOSA-N 447.318 4.822 0 40 IJAB COc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ncccn2)ccc1OCc1ccccc1 20745890 QGZSMAZTOWRQSR-IBGZPJMESA-N 441.491 4.682 0 40 IJAB S=c1[nH]ncn1NCc1cc(Br)ccc1OCc1ccccc1Cl 22111789 SWJVPWBJSDOUOV-UHFFFAOYSA-N 425.739 4.679 0 40 IJAB Cn1ccnc1[C@@H](NC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)c1ccccc1 23054919 XSORBIGTYAJHBR-NXEWRWPSSA-N 427.639 4.628 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2ccccc2F)c(OC)c1 23643251 FKUYDZSWPDVGEP-UHFFFAOYSA-N 445.494 4.668 0 40 IJAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CCCN(C(=O)c2ccco2)C1 25325046 WDCQCTMEKBRVHF-IRLDBZIGSA-N 441.531 4.561 0 40 IJAB CN(C)[C@@H](CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccsc1 25331133 OYTQETFYMBWTFI-INIZCTEOSA-N 442.894 4.639 0 40 IJAB CCc1ccc(NC(=O)c2ccccc2NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1 28503932 LHWBRZGRLCMBAR-UHFFFAOYSA-N 445.519 4.585 0 40 IJAB Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1ccc(Br)o1 32610124 VXFDDQGCWIFNRW-UHFFFAOYSA-N 426.673 4.949 0 40 IJAB Cc1ccc2c(c1)c(O)nc1c(C(=O)NCCc3ccc(Cl)cc3)sc(=S)n12 33251574 NCCIZTUZIAXNLE-UHFFFAOYSA-N 429.954 4.918 0 40 IJAB CCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1C(C)C 33767448 KTVYWMFIPNVOOW-STZFKDTASA-N 444.597 4.956 0 40 IJAB O=C(NCCSCc1ccccc1)C1CCN(Cc2ccc(Br)cc2)CC1 38837073 ZZQIXUSBJPVHPZ-UHFFFAOYSA-N 447.442 4.711 0 40 IJAB Cc1cccc2c(C(=O)N3CCN(C(=O)C(C)(C)c4ccccc4)CC3)cc(C3CC3)nc12 40106562 NTXFBCYKOWKPAZ-UHFFFAOYSA-N 441.575 4.683 0 40 IJAB CC(C)c1cc(C(=O)N2CCC(CN3C(=O)c4ccccc4C3=O)CC2)c2ccccc2n1 40146986 QAKGRBXYDWYPSV-UHFFFAOYSA-N 441.531 4.507 0 40 IJAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CNC(=O)c2cccs2)cc1 46902413 OFGOOHHRRPYVQG-UHFFFAOYSA-N 447.604 4.594 0 40 IJAB COC(=O)CC1=CC(SCC(=O)Nc2ccc(C)cc2Cl)=Nc2ccccc2N1 49421626 UOYUHMCUJTXNRQ-UHFFFAOYSA-N 429.929 4.923 0 40 IJAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)c(OC)c1 57486693 IYJNKASCUVFCAN-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB O=C(Nc1cccc(-c2ccsc2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 58231266 RLQLFMSCAYWXAE-KRWDZBQOSA-N 444.553 4.594 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccccc3CS(C)(=O)=O)cccc2c1=O 58763832 RMTHXYWECBQUKR-UHFFFAOYSA-N 447.512 4.565 0 40 IJAB Cc1ccc(-c2nc(C)c(C(=O)N3CCCc4cc(S(C)(=O)=O)ccc43)s2)c(C)c1 63593422 XKBPOJQYMHKJGQ-UHFFFAOYSA-N 440.590 4.732 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCn3ccc4ccccc43)cc2)cc1 71804539 XCCAUBKKQYGIDT-UHFFFAOYSA-N 433.533 4.779 0 40 IJAB S=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1cccc2nccnc12 72314573 LCGMHSUTYDBZBT-XMMPIXPASA-N 437.572 4.898 0 40 IJAB CS(=O)(=O)c1ccsc1C(=O)Nc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 78796670 NUBMFRZVMDDJAK-UHFFFAOYSA-N 431.926 4.601 0 40 IJAB O=[N+]([O-])/C(=C\Nc1ccc(SC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 100943325 PMKJDLRYYOZBCX-NTEUORMPSA-N 438.836 4.913 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 102392156 PYIVBMXBCPYKRF-JTDSTZFVSA-N 439.556 4.558 0 40 IJAB CCC1=CO[C@@](CC)([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)CC1 102728046 SCQXXMAARAHUFR-DUOVIKOCSA-N 432.520 4.618 0 40 IJAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)c3sc(-n4cccc4)nc3C)C2)n1 220787572 XYPYXOGONRTOEU-GOSISDBHSA-N 447.564 4.696 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@@H](C)c1ccc2c(c1)CCC2 223192312 RJCZYJCWEUVJJX-SFHVURJKSA-N 434.561 4.776 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 223545959 FLPXEXZHBRWAOM-NRFANRHFSA-N 430.614 4.831 0 40 IJAB C[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779564 XWYJULNROKQCQL-SFHVURJKSA-N 446.613 4.964 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223834762 HZWZENHIRFBNPL-HNNXBMFYSA-N 439.408 4.947 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 223886957 ONYKOIRKOPCQTJ-CQSZACIVSA-N 425.331 4.619 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccc(C)c(C)c1 224293951 PDFUBEFTUOEZMT-UHFFFAOYSA-N 430.548 4.853 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 224322703 KHKAMDLLMSDPSP-NRFANRHFSA-N 446.950 4.724 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1C 224329755 ABUDGJUNSRCIQV-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 225547111 NGOBNJGRYKMDNU-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc[nH]1)Nc1cccc2ccccc12 225698806 PWZRPRZNFCRGRY-DNQXCXABSA-N 441.560 4.564 0 40 IJAB COc1ccc(-c2nnsc2C(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 225887248 WUYLEPBVXMKGNH-NSHDSACASA-N 430.327 4.568 0 40 IJAB CCOCc1ccc(C(=O)NC[C@H]2CC[C@H](c3cc(C(N)=O)c4ccccc4n3)CC2)cc1 257215922 CSFXZNKPQWXLOP-KESTWPANSA-N 445.563 4.574 0 40 IJAB CCn1c(-c2ccc(C)c(C)c2)c(C)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 408561290 HLIIKNNUNRXYQU-IZHYLOQSSA-N 440.565 4.929 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@H]2C1 408685187 QGSCCNHRNXTZCA-ZBFHGGJFSA-N 428.410 4.803 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Br)cc1)Oc1ccccc1 408736710 FYJGOZAOCLWYQZ-HXUWFJFHSA-N 439.309 4.788 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 409002865 BUMDNITVOWOACA-UHFFFAOYSA-N 434.989 4.919 0 40 IJAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)C(=O)O1 409003612 IGBSMFWAFZXPKE-MOSHPQCFSA-N 433.847 4.912 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409028663 PSOSDIQSWABHDJ-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB COc1ccc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 409144127 IGLZQEONDSYCMT-MRXNPFEDSA-N 440.746 4.918 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 409272451 QJDRBBAQVQZZET-QMMMGPOBSA-N 442.151 4.606 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCO[C@@H](c2cccc(Cc3c(F)cccc3F)n2)C1 1848355632 YFZKOMJETDZXAM-RUZDIDTESA-N 447.485 4.575 0 40 IJAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)C2CCCCC2)Cc2ccccc21 2037884746 DXCCWVSFOSLENC-UHFFFAOYSA-N 447.623 4.854 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 674210 ZJUPUUDKNLYUOV-RDJZCZTQSA-N 436.459 4.544 0 40 IJAB O=C1C(Cl)=C(Nc2cccc(Br)c2)C(=O)N1Cc1ccccc1Cl 938212 XAUMUFUCGFBXEL-UHFFFAOYSA-N 426.097 4.534 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1 987070 KPBVWMYNNSNSSO-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)c4ccccn4)n3)ccc21 1354601 CZISWTGVFCRLTE-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 1472312 UQOBGQPUYVQWFF-UHFFFAOYSA-N 442.562 4.580 0 40 IJAB CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N[C@@H](O)C(Cl)(Cl)Cl 2060255 HOMOUEHROCIHAJ-PWSUYJOCSA-N 442.092 4.600 0 40 IJAB CCOc1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2265142 BTNQCXJECNFPKL-UHFFFAOYSA-N 443.532 4.546 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3cc4cc(Cl)cc(Cl)c4oc3=O)CC2)c1C 2707872 AVVKDDAJLYDWDI-UHFFFAOYSA-N 431.319 4.679 0 40 IJAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)Nc1cccc(Cl)c1 3309365 VEQJMVQVKGFDEJ-CJNGLKHVSA-N 449.001 4.958 0 40 IJAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 6306573 OPQAKJMHEZHKLH-UHFFFAOYSA-N 427.548 4.911 0 40 IJAB COc1ccc(-c2cccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c2)nn1 8610140 BCWBYOVVJQLFRR-UHFFFAOYSA-N 443.834 4.625 0 40 IJAB CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1ccco1 8619911 BRMMRALYXUAAQK-UHFFFAOYSA-N 428.539 4.991 0 40 IJAB S=C1N[C@@]2(CCS1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12 8741888 ZUFRAGCJQDPYPI-QFBILLFUSA-N 446.395 4.658 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc2c1=O 8938239 WLVJTBUJGZYPFJ-CVEARBPZSA-N 427.545 4.550 0 40 IJAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1 9409113 QWVATGKYPQPEQI-RUZDIDTESA-N 449.551 4.931 0 40 IJAB COc1ccc(OCC(=O)Oc2cc(-c3ccc(OC)cc3)c3oc(=O)sc3c2)cc1 9430710 LKRVXSSJRLVRPP-UHFFFAOYSA-N 438.457 4.523 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9443904 FCBUIZUVPKGLPG-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 9466159 QUNZWJWJOXYPKJ-UHFFFAOYSA-N 434.452 4.536 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(c2ccccc2)CC1 9716997 TVWKQRCULKZDDE-UHFFFAOYSA-N 438.531 4.510 0 40 IJAB Cn1c(Sc2c(NCCc3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1ccco1 9836679 AHRXEYPOQHMMFW-UHFFFAOYSA-N 443.532 4.722 0 40 IJAB Cc1nnc(SCC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n1C 9960046 JJRWTBHWADDPTC-UHFFFAOYSA-N 445.032 4.867 0 40 IJAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 11078731 ADMDCFMNLLFFPU-UHFFFAOYSA-N 439.471 4.656 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cc1C 12254275 BZFJMKSGOCZHDZ-WZONZLPQSA-N 430.552 4.753 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)s2)cc1OC 12390379 GBTSCMPWRYQOQS-AWEZNQCLSA-N 435.549 4.978 0 40 IJAB COc1cc(C(=O)N2CCC(CCc3ccc(O)cc3)CC2)cc(OC)c1Br 12779512 QEMRESJHDRFDMO-UHFFFAOYSA-N 448.357 4.657 0 40 IJAB Cc1nn(CC(C)C)c(Cl)c1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 13001594 NDDSMUFDHZCLEC-UHFFFAOYSA-N 431.751 4.518 0 40 IJAB O=C(CCC(=O)N1CCc2sccc2[C@H]1c1ccccc1)N1CCC(c2ccccc2)=N1 13005898 ATEJJYBJVFNVST-AREMUKBSSA-N 443.572 4.639 0 40 IJAB CN(Cc1ccsc1)C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C 13015486 RTCVUQHHTQCXMI-UHFFFAOYSA-N 447.632 4.536 0 40 IJAB CCCCCC(=O)Nc1ccc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1 13075842 ZTXMRVNZFYXPLT-UHFFFAOYSA-N 445.445 4.761 0 40 IJAB COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 13135021 FXPANCPOLRNVHO-IRXDYDNUSA-N 447.560 4.876 0 40 IJAB CCOc1ccc2nc(NC(=O)CCC(=O)O[C@H](C)C(=O)c3ccc(C)cc3)sc2c1 13857237 URHOZZUHMNHAAR-OAHLLOKOSA-N 440.521 4.537 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(Cc4ccccc4)n3C)n2)cc1 14091345 DCYVDUAXWQPDEG-UHFFFAOYSA-N 435.578 4.569 0 40 IJAB O=C(CSc1nc2ncccn2n1)c1ccc(-c2ccc(Br)cc2)cc1 14707895 VQVDWLRHHOUWCD-UHFFFAOYSA-N 425.311 4.529 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(C)cc1 15741854 HHQAOUIQCOIUGD-OAQYLSRUSA-N 426.513 4.816 0 40 IJAB CCCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c3ccccc23)cc1 16638549 DONCJBXSACACQA-UHFFFAOYSA-N 427.522 4.996 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(Br)cc1O 17167204 YMKLKGBCRPINEY-MFOYZWKCSA-N 434.311 4.790 0 40 IJAB Cc1nnc(SCc2cc(O)n3nc(C)c(-c4ccc(Br)cc4)c3n2)s1 18077431 ZKUULDYEFNJUFK-UHFFFAOYSA-N 448.371 4.625 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)[C@@H]4CCC[C@@H](OC)C4)CC3)noc2n1 19522036 ZTCZYWKHMAUKJV-GDBMZVCRSA-N 439.478 4.715 0 40 IJAB O=C1CCC[C@@H]2[C@H](C[C@H](c3ccc(C(F)(F)F)cc3)N2C(=O)CCc2ccccc2)N1 19713949 RHXBPSCSUQJLTR-PWRODBHTSA-N 430.470 4.649 0 40 IJAB CC(C)(C(=O)N1CCC[C@@H](c2ccc(C(=O)NC3CCCC3)cn2)C1)c1ccc(F)cc1 19754517 RUTYNTIDVLFVRZ-LJQANCHMSA-N 437.559 4.577 0 40 IJAB Cc1nc(C2CCN(Cc3ccc4[nH]ccc4c3)CC2)ncc1C(=O)Nc1ccccc1 19766294 CJKJQIZEDDOHOF-UHFFFAOYSA-N 425.536 4.898 0 40 IJAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 21007152 JBNNEZYGAXVWNT-KRWDZBQOSA-N 441.578 4.531 0 40 IJAB CCCn1nnnc1NCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 22111843 LMTOQAABDQKAMC-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccccc1 22274761 ODYCHSWXYXAUFT-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB COC(=O)c1ccccc1C(=O)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1 22807935 MIWVTDSRFRMAFL-UHFFFAOYSA-N 437.908 4.978 0 40 IJAB CC(C)(C)c1noc(CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1 24046311 YZJOYIUCJZFBHY-UHFFFAOYSA-N 430.917 4.664 0 40 IJAB O=P(O)(O)[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 27987255 ZBFIECHQJCYUBK-NRFANRHFSA-N 425.450 4.567 0 40 IJAB Cc1cc(C)nc(Sc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)n1 32769892 RBHBXFIQUAGDNY-UHFFFAOYSA-N 439.342 4.650 0 40 IJAB O=C(N[C@H](c1ccccc1)c1cc2ccccc2o1)[C@H]1CCCN(C(=O)c2ccco2)C1 32901025 GGZULWWAXZNRCN-GBXCKJPGSA-N 428.488 4.784 0 40 IJAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)NCCCc3ccccc3)o2)cc1 32940023 NQHHANDPTDYPSW-UHFFFAOYSA-N 439.581 4.787 0 40 IJAB CCc1cccc(C)c1NC(=O)Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)ccc1=O 33293188 VNELUXZPSYGSIT-UHFFFAOYSA-N 448.910 4.728 0 40 IJAB COc1ccc(OC)c(NC(=O)c2sc3ncn(C4CCCCC4)c(=O)c3c2C)c1 35672172 GGOBUQDAXUVYJB-UHFFFAOYSA-N 427.526 4.541 0 40 IJAB Cc1ccccc1C[C@@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 40155934 VJMHNEDMCONXOI-WZONZLPQSA-N 445.588 4.626 0 40 IJAB Cc1csc(N(CC(F)(F)F)C(=O)CCc2c(C)nc3c4ccccc4nn3c2C)n1 40157892 MXWJQSFSHVPZQR-UHFFFAOYSA-N 447.486 4.792 0 40 IJAB Cc1cc2nc(CSc3ccccc3NC(=O)Nc3ccc(C)c(F)c3)cc(=O)n2o1 41089696 IQXSIIJOHXCGDQ-UHFFFAOYSA-N 438.484 4.980 0 40 IJAB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 57313149 FGAVDIBDVJKEPB-UHFFFAOYSA-N 437.521 4.754 0 40 IJAB CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Sc4ncccn4)cc3C)cc2C1=O 58180730 BXLUHMINYLUPCB-UHFFFAOYSA-N 446.532 4.585 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NC1CCCCCCC1)C(=O)OC2 62001438 YEOTYHVDHISXHR-LFIBNONCSA-N 429.557 4.878 0 40 IJAB biogenic CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N[C@@H](C)c4ccccc4)ccn3n2)cc1 67261014 BUMJCUXSQVLKKQ-IBGZPJMESA-N 428.536 4.554 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(OC)c4)nccn3n2)cc1 67290270 SDNOXTYYSARKPT-UHFFFAOYSA-N 434.521 4.534 0 40 IJAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3ccc(Cl)c(C)c3)oc12 67294167 JPHOVGARTQANMY-LTHSRMNQSA-N 426.900 4.544 0 40 IJAB COc1cc(C)c(NC(=O)[C@@H](c2cccc(Br)c2)N2CCCC2)cc1OC 72306872 JHYRAHVDAPXODT-HXUWFJFHSA-N 433.346 4.550 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@H](C)Cn4cccn4)C3)noc2n1 72390261 VTTDNAGMQOFWOO-HUUCEWRRSA-N 449.477 4.604 0 40 IJAB C[C@H](c1cccc(F)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1 95456931 APPRRWYANFWVSD-OAHLLOKOSA-N 431.437 4.580 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1 113627573 ZHDUHVZCJGBPEI-KDURUIRLSA-N 426.925 4.526 0 40 IJAB CC[C@@H](NC(=O)CN1c2ccc(C)cc2-c2ccccc2S1(=O)=O)c1ccc(C)cc1 219162955 UJGVLPHVMBTWSV-JOCHJYFZSA-N 434.561 4.747 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223067595 MFEFPKSRBBIHHM-AZUAARDMSA-N 445.003 4.976 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 223987859 VJWNPACGLRTAIR-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccccc2)c1 224295908 YSXNHYPJWZSVKZ-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB Cc1ccc(SCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224486281 YZNQDMCVXKFIRJ-NRFANRHFSA-N 426.626 4.709 0 40 IJAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1 224839621 RDBKQYNFSKINKA-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257246610 IUWCHHHSDIUPJD-INIZCTEOSA-N 446.881 4.982 0 40 IJAB Cc1c(C(=O)N2CCO[C@@H](c3cccc(Nc4ccc(F)cn4)n3)C2)[nH]c2ccc(F)cc12 257283096 OWTCNXJRMBLAHB-HXUWFJFHSA-N 449.461 4.502 0 40 IJAB Cc1cccnc1Nc1cncc([C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)n1 257300460 RUITZVADIORRQF-LJQANCHMSA-N 435.959 4.916 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)NC(C)C 408611961 XPGWKXOLDZHSRU-UHFFFAOYSA-N 434.867 4.606 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3)cc2)cc1 408678267 DUJNELPDXHMOES-LJQANCHMSA-N 438.549 4.819 0 40 IJAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(C)c(C)c2)c1 408697124 HRKKJDYSTFKACS-UHFFFAOYSA-N 425.488 4.899 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1OC 408973890 WEGKSGVQUIVPSN-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409248545 LBRMGAFSSWRPIG-SKCQWOFPSA-N 428.916 4.927 0 40 IJAB COCc1nc(-c2cccc(NC(=O)C[C@H](c3ccc(Cl)cc3)n3cccc3)c2)n[nH]1 524735235 JLBONWKLKIOCQV-HXUWFJFHSA-N 435.915 4.691 0 40 IJAB CC1(C)[C@H]2CN(C(=O)c3nc(-c4ccccc4)n(-c4cccc(C(F)(F)F)c4)n3)C[C@H]21 607858009 KUZIGEOAIXKOPD-HDICACEKSA-N 426.442 4.681 0 40 IJAB COC(=O)c1cc(Oc2ccccc2)ccc1NC(=O)CCCc1ccc2c(c1)CC(=O)N2 609216150 CKNMBUFYWUVZIV-UHFFFAOYSA-N 444.487 4.722 0 40 IJAB O=C1C[C@@H]2CCN(Cc3cccs3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646441 LUZPVDOJXIEBPB-SFTDATJTSA-N 440.609 4.892 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc2ccccc12 903350 CHLREMDCPUTZDV-UHFFFAOYSA-N 448.548 4.770 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCC(C)CC3)n2)cc1 920454 ASDCSGJLMQYWQL-UHFFFAOYSA-N 439.503 4.912 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)cc2c1 925720 AUBQPXXSKCGMLJ-UHFFFAOYSA-N 434.588 4.663 0 40 IJAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 1750184 CADZAXGAQLYYLR-BUXKBTBVSA-N 449.931 4.780 0 40 IJAB CC(C)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1784905 WQYRILYPPSQZMM-OAHLLOKOSA-N 438.597 4.766 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)c(C)c3cc12 2112379 BZHNLONGKSMSHE-WXTAPIANSA-N 437.536 4.551 0 40 IJAB biogenic O=S(=O)(c1ccccc1)c1cnc2ccccc2c1N1CCN(c2ccc(F)cc2)CC1 2694024 GIHCNFVNYRUVCR-UHFFFAOYSA-N 447.535 4.533 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 2702775 BDUCENDVEILVBU-IBGZPJMESA-N 447.516 4.916 0 40 IJAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 3534191 KZZBOCNVSRZSFY-JTSKRJEESA-N 432.593 4.878 0 40 IJAB CCCCCn1c(CCCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 4765118 WLPLCLXSIAVCMY-UHFFFAOYSA-N 439.556 4.615 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCCC(C)C)n2[C@@H]2CCCC[C@H]2C)cc1 5830233 WCJSQYATMBZVJM-YLJYHZDGSA-N 430.618 4.959 0 40 IJAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(=O)[nH]c2c1 6301771 WWCLRQXWCYIXEV-HSZRJFAPSA-N 434.588 4.600 0 40 IJAB Cc1nc(S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)n(C2CCCC2)c1C 7178876 LHXQPUUJMCPNKJ-MRXNPFEDSA-N 426.586 4.860 0 40 IJAB Cc1csc2nc(COc3ccccc3NC(=O)c3ccccc3Cl)cc(=O)n12 8603716 DVDJIELQUIVMRD-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB Cc1ccc2nc3c(c(C(=O)OCC(=O)Nc4ccnn4C4CCCC4)c2c1)CCCC3 8777267 XLTRADKRJUIHAN-UHFFFAOYSA-N 432.524 4.529 0 40 IJAB CC(C)[C@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1nc2ccccc2[nH]1 9127673 MQASXBMLGSHQLX-DEOSSOPVSA-N 427.504 4.686 0 40 IJAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)N1CCN(c2cccc(C)c2)[C@H](C)C1 9193105 PHIPCQWLNYIXEY-MRXNPFEDSA-N 438.503 4.535 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)c1 9364857 KIAAIJFEJXOSCM-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)NC3CCCC3)c3ccccc32)cc1 9394851 AHLYLRGQZFLZNY-UHFFFAOYSA-N 435.593 4.531 0 40 IJAB Cc1c(CC(=O)NCCCOC(C)C)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9410409 BQDAMZGZKLHEDZ-UHFFFAOYSA-N 441.568 4.603 0 40 IJAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCCC3)n2-c2ccccc2)cc1 9465122 GCPUTDWMILJHME-IBGZPJMESA-N 449.624 4.884 0 40 IJAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4coc(-c5cccs5)n4)C3=O)ccc2c1 9609291 AKSTVFMLSCLXSD-HSZRJFAPSA-N 433.489 4.532 0 40 IJAB O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 12618610 CZTLSSKWOQGANG-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB Cc1cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c(C)n1C[C@@H]1COc2ccccc2O1 12638169 HVHYCESSCIXVCP-RQWLHQTBSA-N 449.478 4.523 0 40 IJAB CN1C(=O)Cc2cc(C(=O)CSc3ncnc4cc(-c5ccc(F)cc5)sc34)ccc21 12788698 GJCPYRIGWRZCNJ-UHFFFAOYSA-N 449.532 4.991 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccco2)cc1 13026491 VZUFCLDUIOJRKQ-JOCHJYFZSA-N 438.549 4.792 0 40 IJAB O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc2c(c1)OCCO2 14269386 OZNGLEZRVUHBMF-UHFFFAOYSA-N 447.541 4.861 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 14396266 RZGFXUNFRUOZTB-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB C[C@H](NC(=O)NC[C@@H]1CCC[C@H](CNC(=O)N[C@H](C)c2ccccc2)C1)c1ccccc1 16576908 MDQJUZJFDBZZOO-ZDNVTZCJSA-N 436.600 4.914 0 40 IJAB CCOc1ccccc1Cc1ccc([C@@H]2CCCN(C(=O)c3ccnc(NC)c3)C2)nc1 19690371 AQZIBSQNHMUNSI-JOCHJYFZSA-N 430.552 4.528 0 40 IJAB COc1ccc(CCN2CCC([C@@H]3CC=CCN(Cc4cccc(OC)c4)C3=O)CC2)cc1 19698348 QCIKZAUUYDGQFQ-MHZLTWQESA-N 448.607 4.563 0 40 IJAB Cc1nn(-c2ccccn2)c2nc([C@@H]3CCCN3C(=O)CCCc3ccc(F)cc3)ccc12 19742428 JZXZOTYDSBHKNF-QHCPKHFHSA-N 443.526 4.949 0 40 IJAB COC(=O)C[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1[C@@H](C)c1ccccc1)c1cccc(F)c1 19808442 ZWHOCWBKIZUKFK-DQXHVOOISA-N 436.527 4.820 0 40 IJAB CCc1cccc(CC)c1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 20063439 PHSUNGBLJUBMTK-UHFFFAOYSA-N 446.572 4.989 0 40 IJAB CCCOc1ccc(NC(=O)C2(S(=O)(=O)c3ccccc3)CCCC2)cc1OCCC 22241240 CCOMZFNWYYKVGF-UHFFFAOYSA-N 445.581 4.989 0 40 IJAB CCOc1ccccc1-c1nc(CC(=O)Nc2nc(CN3CCCCC3)cs2)cs1 22290865 MHYWEWFZKKMCNX-UHFFFAOYSA-N 442.610 4.832 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C 22427280 XLUKYSXQQZJTFW-QGZVFWFLSA-N 446.569 4.577 0 40 IJAB COc1ccc(-n2c(C)nc3ccc(NC(=O)c4ccc5ccccc5n4)cc3c2=O)cc1 23143849 CQTDKPRTWFIIQP-UHFFFAOYSA-N 436.471 4.503 0 40 IJAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(Cl)cc2)cc1C 27019650 YJTNNOBOHHEDDP-QFIPXVFZSA-N 447.922 4.953 0 40 IJAB Cc1sc(-c2ccco2)nc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 30629747 SBCSANIVZOFFBV-UHFFFAOYSA-N 445.566 4.529 0 40 IJAB O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1 32115538 NWXOVDBOMOWFIA-UHFFFAOYSA-N 441.940 4.563 0 40 IJAB NC(=O)N[C@@H](CC(=O)Nc1ccc(SCc2cccnc2)cc1)c1ccc(Cl)cc1 32857495 IZNLKMLSZPBXRZ-FQEVSTJZSA-N 440.956 4.766 0 40 IJAB Cc1ccc(C)c(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1 35399648 HQLLFZWJXHUICH-UHFFFAOYSA-N 436.515 4.655 0 40 IJAB C[C@@H]1CCN(C(=O)CCNC(=O)Cc2ccccc2)c2cc(C(F)(F)F)ccc2S1 36391700 UZIQPNINJDHLNO-OAHLLOKOSA-N 436.499 4.672 0 40 IJAB COc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C)c3)no2)c1 38487236 RBSZRKHRMOZJAY-UHFFFAOYSA-N 441.534 4.607 0 40 IJAB COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2c[nH]nc2-c2ccccc2)C3)n1 55182937 BGJACYSZQUKABH-UHFFFAOYSA-N 442.519 4.551 0 40 IJAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3ccc(Br)cc3)C2=O)c1 59457349 WUIQZXGBEKTLDF-LICLKQGHSA-N 449.326 4.572 0 40 IJAB COc1cccc2cc(-c3csc(Cc4nc(-c5cccc(C)c5)no4)n3)c(=O)oc12 67246102 BAJYWDQIMRQUGY-UHFFFAOYSA-N 431.473 4.874 0 40 IJAB O=C(Cc1ccccc1)N1CCCC[C@H]1c1ccnc(Nc2cc(C(F)(F)F)ccn2)n1 72377683 SXTMKVXRESTZRO-IBGZPJMESA-N 441.457 4.930 0 40 IJAB O=C(COc1ccccc1F)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1 72391995 KIBCJJYSNWAIDC-UHFFFAOYSA-N 436.430 4.932 0 40 IJAB Brc1cnc2nc(CSc3nnc(-c4cccs4)n3C3CC3)[nH]c2c1 95960839 MUYJLESFQDHHJS-UHFFFAOYSA-N 433.360 4.668 0 40 IJAB CC[C@H](NC(=O)c1cccnc1SC(F)(F)F)[C@@H](O)c1ccc(C(F)(F)F)cc1 95992926 HVFFAMQQQADFSN-KBPBESRZSA-N 438.393 4.954 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 101129882 MPNFCRMMSSJXAV-HKBOAZHASA-N 438.405 4.757 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 222539826 FZEWZGRJYKCQMP-IBGZPJMESA-N 437.367 4.704 0 40 IJAB CCn1c(Cl)nc2cc(C(=O)N(C)Cc3cc(C)n(C[C@@H]4CCCO4)c3C)ccc21 222562706 MSCUPQDQELUJER-IBGZPJMESA-N 428.964 4.579 0 40 IJAB CC[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222809451 JDGFDQNAZNTUEP-JOCHJYFZSA-N 444.984 4.663 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1C[C@@H]1CCCO1 223321437 OLTHQQSJZGWHMI-WQTXXOFMSA-N 437.590 4.977 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1 223812288 CLMCLNRGUUXECA-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223877927 OPJQLMVQMFWFGA-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 224030561 YTPHWGMSDMVDQR-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C 224157198 SDHAYCLPVYOPRL-QGZVFWFLSA-N 445.401 4.632 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 224569335 ATTUFLYCHVKKGX-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1 224636172 DJRPLQYIXDWKKN-GOSISDBHSA-N 433.017 4.905 0 40 IJAB CCn1c(=O)sc2cc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)ccc21 225110817 UHSVPDXTEQMTLY-UHFFFAOYSA-N 429.973 4.587 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2cc(Br)c3nc(N)sc3c2)c(Cl)c1 226312282 PBBTZRANESLUGB-UHFFFAOYSA-N 440.750 4.929 0 40 IJAB CC[C@@H](C)[C@@H](C(=O)N[C@H]1CCCc2c1[nH]c1ccc(OC)cc21)N1Cc2ccccc2C1=O 253399559 DBIUIUGXWXMGLB-OYMMJLNRSA-N 445.563 4.741 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@H](Cc2cncc3ccccc23)CC1 257271806 MZWGVLJEUOFFSY-JOCHJYFZSA-N 443.591 4.552 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408647129 BBQCZTRVORIQMK-ZQRMPTRQSA-N 433.548 4.838 0 40 IJAB CC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)c1 408919460 YFLLLPCDSSHHQO-QQNJPBSNSA-N 427.887 4.636 0 40 IJAB CCc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@](O)(C(F)(F)F)C2)cc1 409102225 VKEJQWIFQCOGRO-GOSISDBHSA-N 441.247 4.513 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1C 409383494 VXDJUTOPLVMUAN-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)c1 409408612 KEBRCDBXRJIMJB-TWOQFEAHSA-N 432.973 4.676 0 40 IJAB O=C(O)COc1ccccc1CN1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 585183351 INDLZWDTMSFLIC-FQEVSTJZSA-N 426.900 4.719 0 40 IJAB O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)C1(c2ccc(Cl)cc2)CCCC1 585373294 VZDGJPZSOCARCS-UHFFFAOYSA-N 439.003 4.606 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1775973729 NFSBCSWHKOTQAX-HOTGVXAUSA-N 442.279 4.602 0 40 IJAB CCCCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)CC1 2037901309 GCPXNSGTPVIPSZ-UHFFFAOYSA-N 435.008 4.920 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N[C@@H](C(C)C)C(O)(c2ccccc2)c2ccccc2)c(C)c1 632311 SCOLSLSJLUGQMW-VWLOTQADSA-N 437.605 4.851 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 1099419 KNCIKEMRCFMVDS-UHFFFAOYSA-N 430.526 4.666 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2c3c(sc2n1)C[C@@H](C)CC3 1326211 QLQPVSPQFWMAGP-NSHDSACASA-N 427.551 4.584 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl 3192023 BUJTZUJOKDKHSJ-NRFANRHFSA-N 433.943 4.853 0 40 IJAB Cc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 3334567 IAVLUUBTSPNXOI-VWLOTQADSA-N 441.531 4.630 0 40 IJAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1 8845137 OZCAYUMAAGJHRZ-RUZDIDTESA-N 440.503 4.712 0 40 IJAB COC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 9130705 UREYJXOSZLIMEX-HSZRJFAPSA-N 435.524 4.932 0 40 IJAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 9328568 SLCLDPOGXWRUBU-UHFFFAOYSA-N 437.594 4.865 0 40 IJAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccnc3)sc2c1 9446178 VEKWGBDWTPBGMT-HXUWFJFHSA-N 441.468 4.556 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3ccc(C)cc3c2=O)cc1 9610786 HFIWVDYBOVMPDI-UHFFFAOYSA-N 427.500 4.997 0 40 IJAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCCCCC3)cc2)c(C)c1 9727407 RYEBVCKAKQBCLB-UHFFFAOYSA-N 435.597 4.995 0 40 IJAB CCCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(oc3ccccc32)c1=O 9751702 LLJOIXZYKGABSM-UHFFFAOYSA-N 429.448 4.562 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)s2)sc2c1CC(C)(C)NC2(C)C 10061552 XMXLBEVJCBFTDR-UHFFFAOYSA-N 441.018 4.980 0 40 IJAB C[C@H](OC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)C12CC3CC(CC(C3)C1)C2 11016735 PEVVZUMTRSKQQC-VUGGMRKISA-N 438.568 4.648 0 40 IJAB COc1ccc(CNC(=O)Cc2cnc(-c3c(Cl)cccc3Cl)s2)cc1OC 12322714 YOBHNNBAMAQRJN-UHFFFAOYSA-N 437.348 4.993 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12466628 GELAXHYEDUJFCN-LLVKDONJSA-N 439.773 4.500 0 40 IJAB CCOc1ccc(NC(=O)COc2ccc(C(=O)NC3CCCCCC3)cc2OC)cc1 12690429 UEEWTPKSIKYGIY-UHFFFAOYSA-N 440.540 4.564 0 40 IJAB Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 12852921 FTPCZYPRVYOZPS-UHFFFAOYSA-N 425.579 4.736 0 40 IJAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)[C@H]1CCCN(C(=O)c2cccs2)C1 12855022 GFJIDAOXRPCOOE-JXFKEZNVSA-N 428.554 4.707 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12975851 RGUAPHOUUJAZDR-OAHLLOKOSA-N 429.538 4.587 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12975986 FYBJPOAABXEUNE-INIZCTEOSA-N 441.549 4.781 0 40 IJAB CC1(C)Cc2nc3oc4c(=O)n(Cc5ccc(Cl)cc5Cl)cnc4c3cc2CO1 13283125 KQOVWBPYZUBKFO-UHFFFAOYSA-N 430.291 4.744 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C[C@H]1CCCO1 13512317 SUMKXZIPTRSFJG-GOSISDBHSA-N 448.548 4.910 0 40 IJAB COc1cccc(C(=O)Nc2c(S(=O)(=O)c3ccccc3)c(C)c(C)n2C(C)C)c1 13725488 MDOVTNJHFAQGGY-UHFFFAOYSA-N 426.538 4.780 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2Br)NC(=S)N1 13942689 XGABAQVSTXWHCM-INIZCTEOSA-N 436.762 4.534 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C)cc2)cc1C 13993612 QETMIUYKSKGJNM-LJQANCHMSA-N 438.549 4.819 0 40 IJAB Cc1c(Cl)cccc1-n1c(S[C@H](C)C(=O)NCC(C)C)nnc1-c1ccncc1 16052985 KPUIEXXHXSTXJS-OAHLLOKOSA-N 429.977 4.544 0 40 IJAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Br)c2)cc1 16610368 YTMKPSVBGRAXPB-GFCCVEGCSA-N 437.359 4.762 0 40 IJAB CCc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)cc1 16742016 BBMJCHDSJQCXQB-OAQYLSRUSA-N 439.577 4.750 0 40 IJAB CCOc1ccc(-n2c(S[C@H](CC)C(=O)OC)nnc2-c2c[nH]c3ccccc23)cc1 17268610 YAHBORHFHSIMFH-HXUWFJFHSA-N 436.537 4.858 0 40 IJAB Cc1ccccc1CN1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccn1 19237256 DNFMMUNPHKVLJU-GNKBHMEESA-N 429.539 4.659 0 40 IJAB COc1ccc2c(c1)OC1(CCN(C(=O)c3csc4c3CC[C@@H](C)C4)CC1)CC2=O 19497180 QRFMJXWQHMJVRL-OAHLLOKOSA-N 425.550 4.522 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccc(C)s2)C1 19529014 LPGWBRGFFMDUGZ-AREMUKBSSA-N 432.589 4.935 0 40 IJAB COc1ccc(OCCc2sc([C@@]3(O)CCCN(CC(C)(C)C)CC3)nc2C)cc1 19738743 VIKWRUMFUKQIHK-XMMPIXPASA-N 432.630 4.801 0 40 IJAB Cc1nc([C@@H]2CCCN2Cc2ccccc2OCC(C)C)ncc1C(=O)N1CCCCC1 19756133 BWGJTEMGDSFNMZ-QHCPKHFHSA-N 436.600 4.783 0 40 IJAB Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCCC3)C2=O)c1 19939364 IJVVTEQEUNQBFC-QHCPKHFHSA-N 443.469 4.605 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C)cc2Cl)cc1 20108451 BVQDVUVQNLYEHG-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3cccc(F)c3)cc2c1C 21150929 DRRLOTAWFBRSBS-IBGZPJMESA-N 431.485 4.583 0 40 IJAB C[C@H](Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)Nc1ccc(F)c(F)c1F 22738204 YVYCNIKOIBGYEI-QMMMGPOBSA-N 431.288 4.635 0 40 IJAB C[C@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22796602 ZVJFLTLRDFVZJN-RDPSFJRHSA-N 440.657 4.627 0 40 IJAB COc1ccc(-c2csc(NC(=O)CSc3nccn3Cc3ccccc3)n2)cc1 23642549 UUANGGWWTUWMJN-UHFFFAOYSA-N 436.562 4.794 0 40 IJAB CCOc1cc(CN[C@@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccccc1 25357248 ZEZMCMPIRSBUIC-JOCHJYFZSA-N 432.520 4.716 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)oc2c1 27992753 YKMHEFMNGHMSJH-UHFFFAOYSA-N 441.534 4.868 0 40 IJAB COc1ccccc1N(Cc1cc(F)cc2cccnc12)S(=O)(=O)c1ccc(F)cc1 31608073 GBBABYWAQJISKF-UHFFFAOYSA-N 440.471 4.917 0 40 IJAB O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1Cc1noc(-c2ccsc2)n1 31626616 SCRBZLJEDJDAQX-UHFFFAOYSA-N 426.910 4.938 0 40 IJAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1 32800447 ALXODUGSQYZZCE-UHFFFAOYSA-N 428.467 4.536 0 40 IJAB CCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 35898020 FOTQBDJFXVYFGN-JFRXWTBNSA-N 439.533 4.752 0 40 IJAB CCCn1ncc2c(C(=O)NCc3ccccc3N3CCC(C)CC3)cc(C3CC3)nc21 36615955 SZRYVWSNFMVIET-UHFFFAOYSA-N 431.584 4.885 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccccc3C)no2)c(OC)c1 46012034 JNFXRXAWJAWEKD-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1C(F)(F)F 67299285 PZYFROMWFDHHCL-MEFGMAGPSA-N 428.366 4.913 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2c(F)cccc2Cl)C1 72344798 KLLICURPMFZDPI-SFHVURJKSA-N 440.950 4.854 0 40 IJAB O=C(NCc1ccc(CN2CCCC2=O)cc1)c1nc(Cl)c(Cl)c(Cl)c1Cl 95953797 GIVPWONWDRDLMH-UHFFFAOYSA-N 447.149 4.748 0 40 IJAB OC1(c2cccnc2)[C@H]2CCC[C@H]1CN(Cc1ccc(OCc3cccc(F)c3)cc1)C2 100148643 PSTYOCVHJKZSJO-ZEQRLZLVSA-N 432.539 4.919 0 40 IJAB C[C@H](Sc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C)C(=O)c1ccc(N2CCCC2=O)cc1 100477073 XUSGQEOJMLTRJJ-NPALWHDTSA-N 436.581 4.537 0 40 IJAB O=C(COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Br)cc1Br 102162428 IFSIVCMYYVKUBB-SDDRHHMPSA-N 445.151 4.520 0 40 IJAB Cc1cc(C)c(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 102663082 MWQRUOLFFTVKCY-QPTUXGOLSA-N 430.479 4.802 0 40 IJAB CC[C@H](NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223118758 OZGLXHMGNWBENF-QHCPKHFHSA-N 442.625 4.688 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223136225 KJNKHPGXCYTZQV-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1nccs1 223334536 GUPOPZUMCZKBAN-PMACEKPBSA-N 435.578 4.711 0 40 IJAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223470632 AUJFMNGDDAXNOJ-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccco2)cc1Cl 224038016 CAWUMKOCMRGBHJ-PMACEKPBSA-N 429.929 4.530 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)c1 224425058 NMZTXFANAOTGOH-HXUWFJFHSA-N 442.625 4.675 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224837561 OCYXWYAUHUDZAA-FQEVSTJZSA-N 440.559 4.851 0 40 IJAB Cc1nccn1Cc1ccc(C(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 225300668 ZTGYGZRTRGGTBL-UHFFFAOYSA-N 443.551 4.860 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225611470 BPPBRGWRTNPUOZ-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c(C)c1 408532099 NGIBLNHPGAAIRT-QFIPXVFZSA-N 436.577 4.804 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 408680462 ZDARRLHNIOGBNA-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 408728837 VCJZUSVEAPJCHI-YDNHHRFVSA-N 447.490 4.839 0 40 IJAB O=C(O)COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc1Br 409002508 OAIQYDSNYHMRLT-UHFFFAOYSA-N 449.326 4.559 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccccc2F)cc1 409061775 HVDDBKHNXCDJOE-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 409175921 DUJCMTASEZMWLP-UHFFFAOYSA-N 425.440 4.867 0 40 IJAB CCCN(CCC)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 409216875 PHNGZJUGBKOJSF-UHFFFAOYSA-N 426.561 4.738 0 40 IJAB COc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl 409237681 KUVPSXXUQAUGPF-UHFFFAOYSA-N 439.364 4.791 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1C 409328282 RFOXCHYRFOQUIP-UHFFFAOYSA-N 444.988 4.692 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)N[C@H]2CCc3ccccc3OC2)cc1 511657560 XZWVRRJIOJSAGO-NRFANRHFSA-N 446.572 4.849 0 40 IJAB CC(C)CCNC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643575772 PDWUHWLKLVVDOB-UHFFFAOYSA-N 425.573 4.791 0 40 IJAB CCc1oc2ccccc2c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1117668801 UEKUBQCVPDBYCP-UHFFFAOYSA-N 427.507 4.505 0 40 IJAB C[C@H]1CCCCN1CCOc1ccccc1C(=O)Nc1ccc(Nc2ncccn2)cc1 1156367920 XDMXFJXNOBOXGM-IBGZPJMESA-N 431.540 4.726 0 40 IJAB COc1ccc(-c2c(C)s/c(=N\C(=O)c3ccccc3)n2-c2cnc(SC)nc2)cc1 667965 RHQXWYUGQWMZSF-RWEWTDSWSA-N 448.573 4.776 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C)cc1 928352 GLKLDJRLOSLRLD-UHFFFAOYSA-N 439.537 4.640 0 40 IJAB CC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)Cc1cccnc1 1338358 MAVUQNDDLLHRPN-HSZRJFAPSA-N 430.531 4.754 0 40 IJAB CC(C)c1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 1357706 PRLLCLBAWQJCOY-NRFANRHFSA-N 438.553 4.701 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 1374107 LQTVBMKBCRJYBJ-JOCHJYFZSA-N 436.604 4.864 0 40 IJAB O=C(CCCCCN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1 2291929 IPGUQCDUWWGBNS-UHFFFAOYSA-N 426.516 4.749 0 40 IJAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(Oc2ccccc2)c1 3309271 UQNIMEDOTAPQRO-UHFFFAOYSA-N 430.485 4.780 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccc2c(c1)OCCO2 3323778 NSPNVSWUIMNOJG-UHFFFAOYSA-N 447.491 4.820 0 40 IJAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1cccc(Cl)c1Cl 3483755 XAVCNQSCCLCEQP-UHFFFAOYSA-N 433.247 4.634 0 40 IJAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 6177071 HJJLNGSRUPIKBB-SFHVURJKSA-N 445.494 4.784 0 40 IJAB CN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2C[C@@]1(C)Oc1ccccc12 8399849 OKXRCYDUQMQLKK-FKIGELJASA-N 440.543 4.586 0 40 IJAB Cc1sc2nc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n(C(C)C)c(=O)c2c1C 8754672 ZHAUWMKIJXRZQE-GOSISDBHSA-N 427.595 4.768 0 40 IJAB CCOC(=O)[C@@H](Cc1ccc(F)cc1)c1ccnn1-c1ncc(C(F)(F)F)cc1Cl 8762061 FYQSAHMIVCPRPU-HNNXBMFYSA-N 441.812 4.968 0 40 IJAB Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)c(C)c1 9180114 PIKAGZGACJFQFS-QGZVFWFLSA-N 442.968 4.821 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 9187390 PGUXBPPRGVBBAX-UHFFFAOYSA-N 429.442 4.860 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1 9485287 WDIHUQILELXPOU-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1cnn(-c2ccccc2)c1 9516676 YPMVEIKRXXQJHC-UHFFFAOYSA-N 426.520 4.522 0 40 IJAB CCc1ccc(-c2nnc(SCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)[nH]2)cc1 9669424 QOQCFTONHWBJEH-UHFFFAOYSA-N 446.580 4.876 0 40 IJAB Cc1cc(-c2cc(C(=O)Nc3ccc(C(=O)N(C)C)cc3)c3c(C)noc3n2)c(C)s1 9734172 VULZQDGWZRZFOS-UHFFFAOYSA-N 434.521 4.831 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c(oc3ccccc32)c1=O 9751658 ZBRWPPYJZXUKHJ-UHFFFAOYSA-N 425.485 4.731 0 40 IJAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9765183 JJFOAZSBALNUJI-UHFFFAOYSA-N 428.517 4.868 0 40 IJAB Cc1cccc(NC(SCc2cccc3ccccc23)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974267 MPJIXZVUWXJHKS-UHFFFAOYSA-N 445.544 4.756 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 10110172 CLOOPXFDDMVZOE-SANMLTNESA-N 430.573 4.823 0 40 IJAB CCCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)C2(c3ccccc3)CCCC2)c1 10372794 UIAJMLFOPPRQJB-UHFFFAOYSA-N 436.552 4.541 0 40 IJAB COc1ccccc1-c1nc(COC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)c(C)o1 12415838 KRCVWLABMSSLJT-UHFFFAOYSA-N 432.480 4.522 0 40 IJAB Nc1nc(-c2ccc(Cl)s2)c([C@@]2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)s1 12566922 ACVYTTYOPIBSDG-OAHLLOKOSA-N 432.741 4.602 0 40 IJAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCC1CCCCC1 12624429 NAZNBMSFSVRRHA-UHFFFAOYSA-N 435.446 4.697 0 40 IJAB Cc1cc(C)cc(NC(=O)NC2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1 12644529 FFGAVSQFBATRPM-UHFFFAOYSA-N 448.489 4.547 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCC(c4nc5ccccc5o4)CC3)c2C)no1 12689124 YTJQFSCUVKRHBR-CMDGGOBGSA-N 430.508 4.951 0 40 IJAB CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1 12902378 AIXRVBJPAWYGLN-UHFFFAOYSA-N 429.929 4.531 0 40 IJAB Cc1sc2ncn(CC(=O)N(C)[C@@H]3CCCc4ccccc43)c(=O)c2c1-c1ccccc1 13164757 HQDJERZCOHCBPP-OAQYLSRUSA-N 443.572 4.969 0 40 IJAB COc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OC)c1OC 14862022 XNFZMWKLFUGOBZ-MDWZMJQESA-N 429.476 4.908 0 40 IJAB COc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@H]2/C(C)=C/c2ccccc2)cc1 15412457 JAPQYSPXNZKVML-QQDPUAARSA-N 430.479 4.686 0 40 IJAB Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(NC(=O)C(C)C)cc3)cc2C1=O 16017002 BFFJSXDENJSSEB-UHFFFAOYSA-N 441.487 4.642 0 40 IJAB CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)C1=O 16043085 XDBHFLWZLDVQGE-NPTLNSMLSA-N 429.564 4.775 0 40 IJAB COc1cccc(CN(C(=O)Nc2cccc(Cl)c2)c2nnc3n2CCCCC3)c1 16769789 BBYMIFDUIRPVTQ-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB COc1ccc(CN2CC[C@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)cc1 19449536 KGJVUIABYWORTO-MUUNZHRXSA-N 443.591 4.717 0 40 IJAB CC1(C)Cc2c(cnn2Cc2ccccc2)[C@H](NC(=O)c2ccc(OC3CSC3)cc2)C1 19461682 CHZHIOCLOCKBJA-HSZRJFAPSA-N 447.604 4.869 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1C 19571104 PGUKXKMSLBNTCP-MRXNPFEDSA-N 431.458 4.847 0 40 IJAB COc1ccc2[nH]c(-c3ccccc3)c(CN3CCN(c4ccccc4)CC3)c(=O)c2c1 19793422 FPBAGUFVKXETSD-UHFFFAOYSA-N 425.532 4.526 0 40 IJAB CCCN(CC(=O)Nc1cccc(Cl)c1Cl)Cc1nnc(-c2cccs2)o1 21472593 MVZHJHWRGTXXJO-UHFFFAOYSA-N 425.341 4.956 0 40 IJAB CN(C(=O)CSc1nnnn1-c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 24285227 XMGBGYOQGFOUAC-UHFFFAOYSA-N 449.967 4.656 0 40 IJAB COc1ccc(CN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@H](C)C2CC2)cc1 32753983 GRGCPCDLKCZMDQ-MSGBMKDASA-N 425.525 4.562 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=S)Oc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1 34882790 SQVJTNRHCSAEOY-INIZCTEOSA-N 440.528 4.997 0 40 IJAB CC(C)C[C@H](C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 36386124 ZHJHWQJOQPSQLR-JNNRSPCRSA-N 437.367 4.537 0 40 IJAB Cc1ccc(-c2csc3nc(SCC(=O)c4ccccc4Cl)n(N)c(=O)c23)cc1 36646119 LNIATOJCPNOZPC-UHFFFAOYSA-N 441.965 4.776 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1OCC 44886587 PIVAVGQIEXIULP-CVEARBPZSA-N 433.570 4.859 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1)c1cccc(Cl)c1 57487365 KFOPRTWRINCEDP-UHFFFAOYSA-N 441.965 4.856 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccc(CN4CCCCCC4)cc3)C2)cc1 58139660 DZYBWDVTFLRVBN-SANMLTNESA-N 447.623 4.540 0 40 IJAB Cc1nn(C)c(C)c1CCC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 58153565 UWLYWGCWBDVQHP-QFIPXVFZSA-N 426.358 4.638 0 40 IJAB Cc1ccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1F 67245621 FETBLEOYGFIKLE-UHFFFAOYSA-N 438.933 4.926 0 40 IJAB CCN(Cc1ccc(Cl)s1)S(=O)(=O)Cc1ccc(Br)cc1F 72318869 IKHWMHDBXXITNJ-UHFFFAOYSA-N 426.760 4.655 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 72346712 MFFUTJJNRDFWSV-XMMPIXPASA-N 427.552 4.721 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)COc1ccccc1C 89696684 NIEQGWTWPHUDAJ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4ccc(F)c(Cl)c4)CC3)o2)cn1 100155915 KWCACRACXRQQOA-GASCZTMLSA-N 428.895 4.936 0 40 IJAB COc1cc(C2=C(c3nc4ccccc4[nH]3)CC(c3ccccc3)=NN2)cc(OC)c1OC 104695568 FVAPRZITTMTHOB-UHFFFAOYSA-N 440.503 4.855 0 40 IJAB O=C([C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCCC1 138611498 BJCPRXWFEWPGLU-FQEVSTJZSA-N 445.346 4.603 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2cccc3cccc1c23 219460074 FOXDOKCIPRLAGM-QGZVFWFLSA-N 429.520 4.747 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1cccc(C)c1)S(C)(=O)=O 220496386 SKYCLULJWDLGIT-HSZRJFAPSA-N 438.549 4.971 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1OC 222578978 JMLXFKAZLBTNQU-GESALYCCSA-N 448.386 4.841 0 40 IJAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 223021594 FUIDMWWMAYZPAY-JOCHJYFZSA-N 437.927 4.770 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223054876 IXFUKHFKGMGZFT-SANMLTNESA-N 428.576 4.786 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(Cl)c1 223153276 DCDPQJKMSFWCGC-LJQANCHMSA-N 439.408 4.780 0 40 IJAB CCc1ccccc1NC(=O)CSc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 223395012 OWZACRHHJONRAA-UHFFFAOYSA-N 440.590 4.805 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223724238 SEFFFVAHOCRIJE-KRWDZBQOSA-N 430.976 4.570 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 223874666 PGDVLZISWDAWRR-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(C)cc1 224013759 ATYJINIMPVZQND-SANMLTNESA-N 428.576 4.704 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2OC(C)C)cc1N(C)S(=O)(=O)c1ccccc1 224301546 ZZJZNGROXXIQRG-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 224331195 IHRHWRQBYXXKOY-NKKJXINNSA-N 432.593 4.802 0 40 IJAB O=C(Nc1ccc2c(c1)oc1ccccc12)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 224373409 UZENOTKHEVSQJZ-HNNXBMFYSA-N 440.546 4.687 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 225193333 FSTPGPLZWSOECD-RTBURBONSA-N 430.976 4.831 0 40 IJAB Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1cc(-c2ccc(F)cc2)nn1C 225626074 JCILTYKQPDOTQZ-UHFFFAOYSA-N 427.439 4.990 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 225694945 ZPHUWQGWWUMNSB-SFHVURJKSA-N 445.401 4.571 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N(C)c4ccc(C)c(C)c4)ccc32)cc1 225846591 SAPDARRFAPJHSB-UHFFFAOYSA-N 434.561 4.640 0 40 IJAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2Cc1ccccc1C(=O)O 257233332 GOVLASQRZZVHNV-VABKMULXSA-N 436.552 4.610 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCN(C(=O)c3nccc4ccccc34)C2)n1 257296674 RDWACACYVKVDIN-GOSISDBHSA-N 427.483 4.846 0 40 IJAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1OCC(N)=O 408613590 YNFNLGVUFLNSOT-UHFFFAOYSA-N 448.144 4.631 0 40 IJAB CCOc1ccc(N2C[C@@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408709280 YXYKUDARTOIKLC-QHCPKHFHSA-N 442.559 4.777 0 40 IJAB O=C(N[C@@H]1CCCN(c2ccc(C(=O)O)cc2)C1)OCC1c2ccccc2-c2ccccc21 521396606 PWVPDGFNVVUWFB-LJQANCHMSA-N 442.515 4.892 0 40 IJAB COCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(C(F)(F)F)cc4)OCC[C@@]31C2 585261191 BLYIUDLLAHRWOX-FPIWTNIKSA-N 425.491 4.741 0 40 IJAB Cc1ccc(-c2csc3nc(CC(=O)Nc4ccc(C(=O)O)cc4)nc(O)c23)c(C)c1 644990371 FUFGTRFCQMHOMV-UHFFFAOYSA-N 433.489 4.560 0 40 IJAB CCCCCC(=O)N1CC[C@H]2CC(=O)Nc3cc(-c4cccnc4)ccc3OCC[C@H]2C1 1534646743 SFVXAKYWXCGTRX-UNMCSNQZSA-N 435.568 4.905 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccnc2)cc1 873217 LGOYZXBARSZGOE-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB CC(C)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1784902 WQYRILYPPSQZMM-HNNXBMFYSA-N 438.597 4.766 0 40 IJAB CCCCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 2050958 OXMHBQOQSUUUDH-UHFFFAOYSA-N 428.492 4.787 0 40 IJAB CCCCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 2104301 LFFKVPPTDCYJOO-NRFANRHFSA-N 439.928 4.694 0 40 IJAB Cc1cccc(C)c1Nc1nnc(SCC(=O)NC(=O)c2ccccc2Cl)s1 2661922 JZIRLNVHVJJCSI-UHFFFAOYSA-N 432.958 4.601 0 40 IJAB Cc1cccc(CN2CCc3c(OCC(=O)Nc4cc(C)ccc4C)cccc3C2=O)c1 2716549 PYBMMWJDDNIDHG-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c1 3169298 GXXYNUDMUGLDFW-UHFFFAOYSA-N 432.505 4.685 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1 3361755 JFEHPLMYGVBLLW-LJQANCHMSA-N 447.604 4.932 0 40 IJAB COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1 6924556 VECVOXWLCLMVLU-UHFFFAOYSA-N 444.531 4.862 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1 8691504 HTKVFMQOGZXWSV-HAHDFKILSA-N 429.545 4.668 0 40 IJAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 8810768 NKFINGVVTZGTQT-MRXNPFEDSA-N 444.503 4.517 0 40 IJAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1 8831014 PHWCJDBQPPTSOP-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB c1ccc(-c2cc3c(Sc4nnc(NC[C@H]5CCCO5)s4)ncnc3s2)cc1 9257869 FYSLPSGARMZLEA-CYBMUJFWSA-N 427.580 4.952 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccccc3c2=O)c1C 9373322 VBHZTIVJUOPRTG-IRXDYDNUSA-N 435.593 4.599 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)NCc1ccco1 9509033 PHRIYAXERSUOJC-MRXNPFEDSA-N 436.512 4.523 0 40 IJAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cccc(Br)c1 9632953 ZGSOWBCBDUKONB-UHFFFAOYSA-N 435.372 4.644 0 40 IJAB COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 9752399 FLNSNSPBICWPBR-UHFFFAOYSA-N 449.532 4.997 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CSc4nnc(NC5CC5)s4)[nH]c(=O)c23)cc1 9815842 XTBSEQCNNJOPNK-UHFFFAOYSA-N 441.607 4.987 0 40 IJAB O=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)Nc1nnc(-c2ccccc2)o1 9958113 ASNSXHNXXVVWFA-NRFANRHFSA-N 445.500 4.752 0 40 IJAB O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1ccccc1Cl 12376078 VQCRFDNTFCVHGN-OAQYLSRUSA-N 449.860 4.560 0 40 IJAB COc1cccc([C@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2Cl)c1 12778387 ZAUOPPCQPLBWBQ-MRXNPFEDSA-N 430.751 4.637 0 40 IJAB CC(C)CCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1C(F)(F)F 13096939 OADVTPWVFSSRCM-UHFFFAOYSA-N 446.466 4.520 0 40 IJAB CCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1cccc(C)c1 13128004 IJHOVTVRAWEPNF-UHFFFAOYSA-N 432.496 4.996 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nn12 13847576 PSBNZSLCJJFVHD-UHFFFAOYSA-N 429.958 4.799 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(F)cc1 14081545 UTJICZLXVUMEQB-UHFFFAOYSA-N 435.322 4.597 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CC=C(c2ccccc2)CC1 14182927 LLPIJVVCVQOEBC-UHFFFAOYSA-N 436.606 4.673 0 40 IJAB COc1ccc([C@H]2CCCN2Cc2cc(OC)c(OC)cc2Br)c(OC)c1 15367305 KYFPJTIISXLMTD-GOSISDBHSA-N 436.346 4.821 0 40 IJAB Cc1ccc(-n2c(SCc3ccc(C(N)=O)cc3)nc3sc4c(c3c2=O)CCC4)cc1 16545372 BSDIVESSYDPEGO-UHFFFAOYSA-N 447.585 4.636 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)[C@@H]2C1 17986624 DNCFJPFQNZRNOK-RPVQJOFSSA-N 442.309 4.594 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cc(C)ccc2C)S1(=O)=O 20063494 JOZXAGQOBLZVDP-UHFFFAOYSA-N 432.545 4.871 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 20460201 FPVJVBFBIIBDHH-UHFFFAOYSA-N 440.590 4.941 0 40 IJAB CCOc1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2cc(C)ccc2n1 21156969 QNKNLVQPEAWURX-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CN1C[C@H](C)O[C@@H](C)C1 21539919 DRTBBSPCPCHOIM-IRXDYDNUSA-N 444.597 4.763 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)c2ccccc2)cc1 30848742 FKYKPFLHYHGROQ-VWLOTQADSA-N 448.588 4.607 0 40 IJAB Cc1ccc(N2C(SCc3ccc(Cl)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32640538 PUVPIZCLTOTEMO-ROUUACIJSA-N 441.405 4.577 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccncc1 35289153 BHEPAQBTVSYANN-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB O=C1N/C(=N\c2ccc(Cl)cc2C(F)(F)F)S/C1=C/c1ccc2c(c1)OCO2 35648019 GTGBQMUMFYXLJT-GIDUJCDVSA-N 426.803 4.979 0 40 IJAB COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1ccccc1C(F)(F)F 35684769 PXBOCLOCIWQVHA-INIZCTEOSA-N 430.386 4.749 0 40 IJAB CCN(Cc1cn(CC)nc1C)C(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2CC 36613314 JWFUVNIKXQOOMU-UHFFFAOYSA-N 444.583 4.922 0 40 IJAB O=C(CSc1cc(N2CCCCC2)ncn1)Nc1cc(C(F)(F)F)ccc1Cl 44112030 CJPDOZDZWBFVLL-UHFFFAOYSA-N 430.883 4.870 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)CN[C@@H](c2ccccc2)c2ccc(C)cc2)c1 57418736 QHDVNQDSDJTFIK-SANMLTNESA-N 429.564 4.795 0 40 IJAB O=c1c2ccccc2nc(CN2CCN(c3cccc(Cl)c3)CC2)n1-c1ccc(F)cc1 68741473 DMHYHYAANYOITE-UHFFFAOYSA-N 448.929 4.500 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)Nc2ccc(C(=O)NC3CC3)c(Cl)c2)c(OC)c1 69367322 VHSBYJYRDNATRL-HXUWFJFHSA-N 443.931 4.618 0 40 IJAB Fc1cccc(-c2nnc([C@@H]3CC34CCN(Cc3nc(Cc5ccccc5)no3)CC4)o2)c1 71890579 IIADKKKNOPSJED-FQEVSTJZSA-N 445.498 4.619 0 40 IJAB Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3ccc(OCc4cccc(F)c4)cc3)C[C@H]21 72392539 IGNADAJRPWLDOA-RWUBSVTLSA-N 432.539 4.838 0 40 IJAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4c2ccsc2)cc1 85879444 MQZJLPUHVZXFGV-INIZCTEOSA-N 434.469 4.980 0 40 IJAB biogenic CCOc1cc(CN[C@@]2(C)CCCc3ccccc32)ccc1OCC(=O)N1CCCCC1 95960012 OFZHOLKNQIAEGZ-MHZLTWQESA-N 436.596 4.818 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102359571 BDSGBEGZTBNBDT-CJKMCJCZSA-N 429.775 4.968 0 40 IJAB O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 102640391 DMNUJSUQBXHUDR-MBZVMHRFSA-N 428.271 4.524 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O 113964729 XIFBHYKQXQWQAI-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118930173 WOJKRRDDERNLBU-UUJDQWLBSA-N 430.629 4.973 0 40 IJAB COc1cccc(-c2noc(CN(C)C(=O)c3ccccc3CCc3ccccc3)n2)c1 219007734 UNQKEMPADGDTRZ-UHFFFAOYSA-N 427.504 4.803 0 40 IJAB CC(C)C[C@H](NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O)c1ccccc1 219157278 XZFVGTMTJCBMJS-QFIPXVFZSA-N 434.561 4.766 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)c(C)c1 219162806 UEFGFMBRVNGQBQ-LJQANCHMSA-N 434.561 4.665 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 222784579 KOEARLPZJHWQMC-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 222849754 ZAGLBDBUQGPSKD-HXUWFJFHSA-N 425.916 4.743 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 222896758 SKPHUEBPJDFEPH-HSZRJFAPSA-N 440.584 4.529 0 40 IJAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222922366 AQWTVUCUVMBMCT-FQEVSTJZSA-N 448.538 4.501 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)o2)cc1 223403714 LFOSTWYTJMQOOG-UHFFFAOYSA-N 432.929 4.623 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)cc1Cl 224038496 ZZLGOEMPTMSGHO-PMACEKPBSA-N 445.997 4.999 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(C)cc3C)c2)cc1 224043608 JDUCVQPWWHMQNW-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CN(c1ccc(C(=O)NCc2ccc(Cl)cc2)c(Cl)c1)S(=O)(=O)c1ccccc1 224230306 RVNTWYIYVVOGEP-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)cc1C 224417024 PISPBIVSBBAMOE-HXUWFJFHSA-N 436.577 4.615 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 224424445 FBGLAMOEVYUTII-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224595845 NTIQTFKWBOUAAO-OAQYLSRUSA-N 433.017 4.559 0 40 IJAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 225325058 BQNSXVGHBJAOTL-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc(Br)c1O 226243804 MBMDPMAPPSZVIX-UHFFFAOYSA-N 434.142 4.897 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)c3cn4cccc(C)c4n3)CC2)n1 257203697 ARFYAWUBAQBPME-UHFFFAOYSA-N 444.514 4.644 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3ccc(C)nc3O)CC2)on1 257279452 OGTABBMUEPPLJZ-IYARVYRRSA-N 449.555 4.676 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccncc2)CC1 257279615 OHJYQNKVBPHNEK-UHFFFAOYSA-N 447.604 4.801 0 40 IJAB Cc1n[nH]cc1C(=O)NC[C@H]1CC[C@H](c2c(C(=O)NC(C)C)sc3ccccc32)CC1 257298062 RJYQJXMAJVZNDE-QAQDUYKDSA-N 438.597 4.775 0 40 IJAB CN(CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1)Cc1ccccc1F 257320855 VYWUYZCJAAADPX-JOCHJYFZSA-N 441.934 4.853 0 40 IJAB C[C@H](C(=O)Nc1cccc2ccccc12)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408559932 XFCMOZANIBVWFF-CYBMUJFWSA-N 437.348 4.940 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cccc(C)c2)cc1 409028490 NWOUIZFGEIMEDO-UHFFFAOYSA-N 426.582 4.505 0 40 IJAB Cc1ccccc1CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409072746 SGNFJYVHTJWDTC-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CN(C(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)c1ccc2ccccc2c1 409146819 LHAIMZMFWRXVDQ-UHFFFAOYSA-N 430.489 4.771 0 40 IJAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1 409178432 IADGTNVMWMUDOV-UHFFFAOYSA-N 442.265 4.626 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 904276 ORPXESIIORUOSZ-UHFFFAOYSA-N 433.512 4.762 0 40 IJAB CCOC(=O)C(C)(C)Sc1nnc(COc2cccc(C)c2)n1Cc1ccccc1 916295 OCQDPPAJOHCGKF-UHFFFAOYSA-N 425.554 4.648 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)C(F)(F)F 1365712 WSTABOMVSFIPQY-FQEVSTJZSA-N 437.506 4.853 0 40 IJAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)cc1 2211721 YCZVNEFQMYOHIW-XMMPIXPASA-N 448.563 4.859 0 40 IJAB COc1ccc(Cn2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1 2290488 XTMLRLAXSKKXEV-UHFFFAOYSA-N 437.503 4.784 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccccc2OC(C)C)cc1 2332962 QTAYNFCAWJGVGN-UHFFFAOYSA-N 430.504 4.938 0 40 IJAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)o1 2645372 WYKYFOOHVYTPJY-UHFFFAOYSA-N 426.881 4.711 0 40 IJAB COC(=O)c1ccn(Cn2nc(-c3ccc(F)cc3)c(Cl)c2-c2ccc(F)cc2)n1 2733259 QNIAHIRLIKDWRT-UHFFFAOYSA-N 428.826 4.638 0 40 IJAB O=C1/C(=C/Nc2cccc(Cl)c2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 3220648 QZDYAXYJQYYCBT-UDWIEESQSA-N 432.863 4.704 0 40 IJAB CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2C2CCCCC2)s1 6860942 ZWNPULSDNCWLSE-UHFFFAOYSA-N 442.614 4.519 0 40 IJAB COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC 6922841 UWRQLAGOUKFNKV-DSBYRVASSA-N 425.569 4.889 0 40 IJAB biogenic CCc1cccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccccc2F)c2ccccc23)c1 8594900 DSRFLTQSBPMIRC-VWLOTQADSA-N 432.520 4.868 0 40 IJAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc4c(c3)OCO4)[C@@H]2c2cccs2)cc1 8718486 QNUKEQXFUIPILO-WZONZLPQSA-N 434.517 4.908 0 40 IJAB COc1cc2c(cc1OC)CN1C(=S)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]1C2 8770500 IKFDDTANIGXLPE-OAQYLSRUSA-N 445.544 4.506 0 40 IJAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1Oc1ccccc1 8900135 GRHISSDHNLABSR-UHFFFAOYSA-N 436.562 4.991 0 40 IJAB COC[C@@H](C)n1c(SCc2cc(Br)ccc2OC)nc2ccccc2c1=O 9052592 UYNMWHPNFWQXHA-CYBMUJFWSA-N 449.370 4.667 0 40 IJAB COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCC(=O)O 9235734 ZCZPUHMTCBLJAF-CIAFOILYSA-N 449.484 4.548 0 40 IJAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 9252794 IZUWOHKDFHGZFE-UHFFFAOYSA-N 439.493 4.983 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)S2 9294974 FUQOUMUBGSTDII-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB O=C(CSCC(=O)OCc1csc(-c2ccccc2)n1)Nc1ccc(Cl)cc1 9390350 JLLRXXGDLZCAPY-UHFFFAOYSA-N 432.954 4.879 0 40 IJAB Cc1cc(NC(=O)CN(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1 9468055 CNZVSPWVAUJHSQ-UHFFFAOYSA-N 435.915 4.560 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1 9591329 FZURUBXJRIOYIA-QGZVFWFLSA-N 430.932 4.628 0 40 IJAB COc1cccc(-c2nnc(S[C@H](C(=O)N(C)C)c3ccccc3)n2Cc2ccco2)c1 9591572 GBMWPZDVPMDGMI-NRFANRHFSA-N 448.548 4.517 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4o3)[C@H](c3ccco3)C2)cc1 9790457 IUKLVNNMDQMRMU-IBGZPJMESA-N 433.489 4.899 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@H]3CCCc4ccccc43)c(=O)c12 9792584 NIPZSBHFSAXWFA-FQEVSTJZSA-N 429.545 4.627 0 40 IJAB COc1ccc(-c2nc(CSc3nnc(Cc4ccccc4)n3C)cs2)cc1OC 11975533 HKWKONKVVZYALN-UHFFFAOYSA-N 438.578 4.839 0 40 IJAB O=c1cc(-c2ccccc2)nc(SCc2nc(-c3ccc(Br)cc3)no2)[nH]1 12414991 XHWFRQAHDSYFOW-UHFFFAOYSA-N 441.310 4.542 0 40 IJAB O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)NCCc1ccc(Cl)cc1Cl 12529274 AJBFZDMVXKDDNC-UHFFFAOYSA-N 438.326 4.846 0 40 IJAB Cc1cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c(C)n1C[C@H]1COc2ccccc2O1 12638178 HVHYCESSCIXVCP-ZJVMWOEPSA-N 449.478 4.523 0 40 IJAB O=C(CSc1nnc(NCc2ccco2)s1)N(Cc1ccccc1)Cc1ccco1 12884604 QVRBTKVMXLPCTH-UHFFFAOYSA-N 440.550 4.657 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)COc1ccc(Cl)cc1)CC2 13041397 BTOLFGLASBZMBN-QHCPKHFHSA-N 443.952 4.972 0 40 IJAB O=C(N[C@@H]1CCSc2ccc(F)cc21)c1nn(Cc2ccccc2)c(=O)c2ccccc12 13164721 NNQSDURDLBJYFK-OAQYLSRUSA-N 445.519 4.551 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)c1 13870586 NFZKYACGZQESGZ-OAHLLOKOSA-N 430.961 4.956 0 40 IJAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 16044333 CBDBCENRZFJGFL-DEOSSOPVSA-N 445.991 4.601 0 40 IJAB COc1ccc(-c2cc(OCC(=O)Nc3cc(OC)cc(OC)c3)c3ccccc3n2)cc1 16843068 BFPZAMJQMXVZFC-UHFFFAOYSA-N 444.487 4.945 0 40 IJAB O=C1CS[C@@H](c2ccccc2Cl)N1N1C(=O)CS[C@@H]1c1ccccc1Cl 16941295 NMFMPNHDSRRGDH-HDICACEKSA-N 425.362 4.757 0 40 IJAB O=C(Nc1ccc2sccc2c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 17170497 AJCDVHTWXHIAHW-CQSZACIVSA-N 440.999 4.798 0 40 IJAB O=C(Cc1ccccc1Cl)N1CCC(c2nc(NC3CC3)ncc2-c2ccncc2)CC1 19348064 ZTKFYEZGMMVXNG-UHFFFAOYSA-N 447.970 4.715 0 40 IJAB CCc1cc([C@H](c2cccc(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 19880716 SIMSPAZRQXQDRW-QHCPKHFHSA-N 436.577 4.993 0 40 IJAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 19936844 VLNUYPJTUDQLRB-UHFFFAOYSA-N 426.519 4.566 0 40 IJAB CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 20062681 BGFSZLTTZSEALN-UHFFFAOYSA-N 439.002 4.735 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(CO)o1 20152275 JXFAHWWYHIBWEU-UHFFFAOYSA-N 432.501 4.728 0 40 IJAB COC(=O)c1ccc2nc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 20412414 XSOHNOAUNYERQE-VIFPVBQESA-N 425.293 4.796 0 40 IJAB CC1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)CC1 20456549 HEINAGPGRKRWQR-UHFFFAOYSA-N 431.536 4.694 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1 21771295 PFNNPQFDFVTIRI-UHFFFAOYSA-N 433.455 4.646 0 40 IJAB O=S(=O)(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)c1cccc2ccccc12 22767520 LLYKLSRTZVYOIG-XMMPIXPASA-N 448.613 4.979 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)n2)cc1 23080962 AGCAYTQXARGCBT-FQEVSTJZSA-N 438.597 4.629 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(C)c1 25318283 LACCQUIKDOZNKD-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccsc3)no2)CC1 26132425 GQECYFKHUOEITQ-FQEVSTJZSA-N 443.544 4.886 0 40 IJAB Cc1ccc2c(C)c(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)oc2c1C 27580121 SMYISDDXIXGNTE-OAQYLSRUSA-N 426.944 4.815 0 40 IJAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCCc1ccccn1 29122749 PFCZKJKEVDSHSO-UHFFFAOYSA-N 446.576 4.900 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc(-n2cncn2)cc1 29435240 OHWKRNVAZCTJOH-UHFFFAOYSA-N 448.548 4.579 0 40 IJAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cccc3ncccc23)CC1 29794473 CATXLFLWWXLGSN-QHCPKHFHSA-N 434.511 4.963 0 40 IJAB COc1cccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)c1 32688999 MGTXBKAXOYGSJS-UHFFFAOYSA-N 435.407 4.751 0 40 IJAB CN(C)c1nc2cc(C(=O)N3CCCCC3)sc2n1-c1ccc(Br)cc1 32921950 CNQGVQBLIMYENU-UHFFFAOYSA-N 433.375 4.542 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1OCc1cc(=O)n2cccc(C)c2n1 33067958 LUDSAMMQLOBKJO-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB O=S(=O)(c1cccc(-c2nnc(SC/C=C\c3ccccc3)o2)c1)N1CCCCC1 33530867 OWUQVIHSGIGWHI-FLIBITNWSA-N 441.578 4.717 0 40 IJAB CCn1cc([C@@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)c2ccc(Cl)cc2)cn1 36612095 OQBBWIKOSGORJL-HSZRJFAPSA-N 434.927 4.834 0 40 IJAB CN(C(=O)Cn1c2ccccc2n2c(=O)cc(-c3cccc(Cl)c3)nc12)c1ccccc1 40484906 CNTHOZBHDDIMJK-UHFFFAOYSA-N 442.906 4.633 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3cccc(F)c3)C(C(=O)OC(C)C)=C2C)cc1OC 48253180 RUNLOPOIBHVTQN-OAQYLSRUSA-N 444.528 4.504 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3C)no2)c1 49001761 IGELBKGKWOKRLO-UHFFFAOYSA-N 425.535 4.907 0 40 IJAB O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)NC(c1ccccc1)c1ccccc1 49523140 NLECIGPPXIRUTP-UHFFFAOYSA-N 443.547 4.986 0 40 IJAB Cc1nc(C2CC2)nc2sc(-c3nc(-c4cccc(Br)c4)no3)c(N)c12 58173211 AUSAOVJZDOLBOF-UHFFFAOYSA-N 428.315 4.939 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)Cc2ccccc2)cc1 59444136 OYWPNZCEBCQJGS-UHFFFAOYSA-N 444.556 4.978 0 40 IJAB COCCCn1c(C)cc(C(=O)CN2C(C)=N[C@H](Cc3c[nH]c4ccccc34)[C@@H]2C)c1C 70503709 FPJRAOJSVAYQHH-UQBPGWFLSA-N 434.584 4.539 0 40 IJAB CCCCCC(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 106107151 WUMJXRWZJJAGAN-UHFFFAOYSA-N 429.929 4.534 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c1 219181502 CCMSNAVEELXNGV-LJQANCHMSA-N 446.572 4.720 0 40 IJAB CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 222797145 LUFCAENPPUAXPY-MOPGFXCFSA-N 427.371 4.627 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223019745 JZCCGVZNBQJULU-UXHICEINSA-N 446.498 4.510 0 40 IJAB COc1ccc(CN(C(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1 223271930 GACPYHYMVNSFJJ-SANMLTNESA-N 444.575 4.608 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1cccnc1 223334038 CTKNNCKKGIHRHW-ZEQRLZLVSA-N 443.576 4.709 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223344030 QPWKVCGFTSCHOE-HHHXNRCGSA-N 444.575 4.924 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223833923 IWRHGLRVGMSZHS-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 224240806 UENIWPUVYACZQP-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)cc1 224421088 FLZSRDZUNREYLX-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1C 224802903 UKSDZNRJMHUKMZ-DHIUTWEWSA-N 436.581 4.714 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 224846981 WEFNHNPWQZZNFZ-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB CCOC(=O)c1cc(NC(=S)NCc2ccc(OC(C)C)c(OC)c2)ccc1Cl 225531934 GOHUOYQTCQRXAE-UHFFFAOYSA-N 436.961 4.799 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1 225588168 NIOGZFSOERYVGS-SANMLTNESA-N 444.575 4.540 0 40 IJAB Cc1cccc(-c2noc(CNC(=S)Nc3ccc(Br)c(Cl)c3)n2)c1 225814935 HTSKFBZMQHBHJX-UHFFFAOYSA-N 437.750 4.948 0 40 IJAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@@H](Cc2ccc3ncccc3c2)C1 257343570 ZTNCQGGMLPRECA-FQEVSTJZSA-N 442.519 4.600 0 40 IJAB CSc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408555175 FECBYCGUIKZFET-IBGZPJMESA-N 440.590 4.601 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 408648296 XAQLKGYARXMVQY-UHFFFAOYSA-N 426.296 4.733 0 40 IJAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccccc2N2CCC(C)CC2)CC1=O 408708200 OPKZHCPRUMQNML-GOSISDBHSA-N 425.960 4.876 0 40 IJAB Cc1ccc(C[C@@H](NC(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccn2)cc1 604665406 HBDDFEZKSZTLOP-RUZDIDTESA-N 427.548 4.978 0 40 IJAB C[C@@]1(CCC(=O)O)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CCCN)CC[C@H]21 2037879412 VJNQZUPVSAQRHQ-RHYIPFRBSA-N 439.552 4.857 0 40 IJAB COc1ccc(-c2ccc3c(N)c(C(=O)NCCc4ccccc4)sc3n2)cc1OC 661375 QMXYMZYXUASCHL-UHFFFAOYSA-N 433.533 4.535 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)CCNC(=O)OCc3ccccc3)c(Cl)cc12 2265907 HZZFISONFFRDDE-UHFFFAOYSA-N 443.883 4.621 0 40 IJAB CSc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2434153 HJFSCZPWWMHGED-QRWLVFNGSA-N 441.936 4.893 0 40 IJAB CCCc1ccc(C(=O)[C@@H](C)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 2644424 GOUXTCHTKMCSQL-LJQANCHMSA-N 426.516 4.706 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 3240493 VCTRPPSYNSLYIN-HNNXBMFYSA-N 428.916 4.681 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)NC3CCCCC3)c3ccccc3n2)cc1OC 3317977 JOLGYYKRZOPOLL-UHFFFAOYSA-N 448.519 4.525 0 40 IJAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 3513415 FLKYMIJPGAHWFZ-HSZRJFAPSA-N 447.918 4.922 0 40 IJAB CCOC(=O)[C@@H]1C[C@@]2(CC[C@@H]3[C@H]4CC=C5C=C(OC)CC[C@]5(C)[C@@H]4CC[C@@]32C)OC1=O 4026686 ISJDXRXJTVVHGY-JSKBBJROSA-N 428.569 4.954 0 40 IJAB biogenic CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1 4120673 LLHYAEOTRVSQRS-ONNFQVAWSA-N 432.351 4.704 0 40 IJAB CCC[C@H](C)c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2 5708274 BJXCDWOOVFYRPC-FQEVSTJZSA-N 430.541 4.852 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1C 7496907 DKHMBAYMYPJXQN-UHFFFAOYSA-N 427.976 4.904 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc21 9174447 JLXYIRIYEQIUCG-UHFFFAOYSA-N 448.560 4.565 0 40 IJAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 9367795 QWAIWSPEDPOMPQ-UHFFFAOYSA-N 441.505 4.870 0 40 IJAB O=c1[nH]c2ccccc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 9449770 LPFQBPDFRRMRDC-UHFFFAOYSA-N 438.936 4.573 0 40 IJAB Cc1cccc(CC(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCO4)oc3ccccc23)c1 9518489 JDBMYVRGDDWUPI-UHFFFAOYSA-N 428.444 4.903 0 40 IJAB Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1cccc(Cl)c1 9855792 XLABLWZZBVRFLJ-UHFFFAOYSA-N 430.891 4.833 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C 10007623 YHYFAKHYMKZCQN-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1cccc(F)c1 10233070 ACRMPVOIGTUAIH-NRFANRHFSA-N 442.918 4.781 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2cccc(C)c2)C(C(=O)Nc2cc(C)on2)=C1C 10355084 PKODQAWUDXBEBS-QFIPXVFZSA-N 448.548 4.649 0 40 IJAB CN(c1cccc(NC(=O)c2ccccc2SCc2ccccc2)c1)S(C)(=O)=O 10357348 RMAJURLXPNACRH-UHFFFAOYSA-N 426.563 4.627 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cc1csc(SCC(=O)c2ccccc2)n1 12444161 YZISZVAIKHXQLH-UHFFFAOYSA-N 432.954 4.961 0 40 IJAB Cc1ccc(CN(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 12638221 VVJKZGJOCRORRF-QHCPKHFHSA-N 448.592 4.597 0 40 IJAB Cc1sc2ncn(CC(=O)N(CC(F)(F)F)[C@@H](C)C3CC3)c(=O)c2c1-c1ccccc1 12820766 JNHNZOSSPJESFH-ZDUSSCGKSA-N 449.498 4.623 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(C(=O)c1csnn1)c1ccccc1C 12868281 DAVBCSQYWFWFJP-SFHVURJKSA-N 442.610 4.909 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)cc1 13499969 IVNQFRCXLQUBBN-UHFFFAOYSA-N 441.582 4.819 0 40 IJAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H]2CCOc3ccccc32)c1 14141358 SZJUBJSSBBEMMI-HSZRJFAPSA-N 425.488 4.802 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 14398389 QRJNCODURVJFJA-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(CNC(=O)Cn2cc(S(=O)(=O)Cc3ccc(C)cc3)c3ccccc32)cc1 15680830 CGWLBWDYNKIEAX-UHFFFAOYSA-N 446.572 4.548 0 40 IJAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1Cc1ccccc1 15996211 FUWOGXBJWYITRL-UHFFFAOYSA-N 437.337 4.751 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)C(C)C)n2C2CCCCC2)cc1OC 16044396 AOZGEPDSBZRSRW-MRXNPFEDSA-N 446.617 4.720 0 40 IJAB Cc1ccc([C@]2(O)CC[C@H]3CN(Cc4ccccc4OCc4cccc(F)c4)C[C@H]32)nc1 19216024 VLDCIJITCIYNKF-WBWMCNGVSA-N 432.539 4.838 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19448687 NRUAQYVSKLCQLN-UFHPHHKVSA-N 445.607 4.615 0 40 IJAB COc1ccc2[nH]c(CN3CCC([C@H](NC(=O)C(C)(C)C)c4ccccn4)CC3)c(C)c2c1 19565465 YXWHROGIGQBZAV-VWLOTQADSA-N 448.611 4.996 0 40 IJAB Cc1cc(Cc2c(F)cccc2F)cc(C2CCN(C(=O)C[C@@H]3CCCCO3)CC2)n1 19691830 PTANYCHYENOYED-FQEVSTJZSA-N 428.523 4.924 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935705 DFFQKUKHQLNPKX-UHFFFAOYSA-N 440.496 4.655 0 40 IJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20111569 WSZJSVRUUCIVAM-NRFANRHFSA-N 442.512 4.731 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC 20488458 OYAVNIYTVIPMLA-UHFFFAOYSA-N 430.548 4.534 0 40 IJAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20676770 KNJHILWVDZHXFX-SANMLTNESA-N 425.532 4.701 0 40 IJAB Cc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1C 21099876 JBYMFBQYRWDWAM-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccc(Br)cc1Cl 22060260 REGKRJOMPVOGKW-UHFFFAOYSA-N 444.034 4.575 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCC[C@@H]3C(=O)Nc4ccccc43)cccc2c1=O 24393061 HPJRDLWSESFKSS-IBGZPJMESA-N 438.483 4.624 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26090611 OPNVUDXTUCHZQE-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB Cc1cccc(NC(=O)N(c2ccccc2)c2nn3c(=O)c(C(C)(C)C)nnc3s2)c1 27546529 AHKGYWVJEXQTMK-UHFFFAOYSA-N 434.525 4.522 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)s1)c1ccco1 32898786 QRLRUKKVBBDBPT-MRXNPFEDSA-N 438.505 4.732 0 40 IJAB CCc1ccc(NC(=O)c2nnc(COC(=O)c3cc4ccccc4cc3OC)s2)cc1 32922253 JWOKBWBKBQLWKB-UHFFFAOYSA-N 447.516 4.872 0 40 IJAB Oc1nc(SCc2ccc(F)cc2Cl)nc2c1CN(Cc1ccc(F)cc1)CC2 33287254 DQKGXUIHCJWLOW-UHFFFAOYSA-N 433.911 4.964 0 40 IJAB CN(C(=O)COc1ccc(F)cc1Br)[C@H](c1ccccc1)c1ccccn1 40134785 ZFMXPUMGIXTIET-OAQYLSRUSA-N 429.289 4.610 0 40 IJAB Cc1cc2oc(=O)cc(CN3CCC[C@H](C(=O)Nc4nccs4)C3)c2cc1C(C)C 40149648 UBOGLWCLNMBJLQ-INIZCTEOSA-N 425.554 4.532 0 40 IJAB O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)Nc1ccc(F)cc1Br 51364537 SDRCNHCHTBFLSK-HNNXBMFYSA-N 427.273 4.747 0 40 IJAB Cc1csc(N(C(=O)c2cccc(NC(=O)CCn3ccnc3)c2)c2ccccc2)n1 59936087 RSWODUGBIFJPTM-UHFFFAOYSA-N 431.521 4.655 0 40 IJAB COc1cc(/C=C/C(=O)NCCCC(=O)O)ccc1OCc1c(Cl)cccc1Cl 62714831 PEOTXHGRCIHILC-CSKARUKUSA-N 438.307 4.575 0 40 IJAB COc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(C)cc4C)oc3C)ccn2n1 64977336 RCGRCEIQQAAMOF-UHFFFAOYSA-N 440.503 4.800 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC[C@@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)n2)C1 72375024 MTFQIAKBPKTEQO-HXUWFJFHSA-N 445.567 4.877 0 40 IJAB Nc1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)COc2ccc(F)cc2)n1 72377221 QMYHXFKPBFJQHT-FQEVSTJZSA-N 440.906 4.651 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@H]2CCO[C@@H](C(C)(C)C)C2)c1 95449942 LSEHVSPTTKTPLA-XUZZJYLKSA-N 447.579 4.931 0 40 IJAB O=C(Cc1c(F)cccc1Cl)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 96103620 DTURTMJRJPUGCL-UHFFFAOYSA-N 428.916 4.920 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 102080885 CEVXNXJGTYHRCT-UVLGIPFXSA-N 435.351 4.522 0 40 IJAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118917390 PZNPHSFXILSZTM-LQLAYAINSA-N 432.645 4.765 0 40 IJAB in-man Cc1ccc([C@H](C)NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1C 219184084 VRKOIKRTUDZYNS-IBGZPJMESA-N 446.572 4.720 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 222621805 PSKARIWEWHCNJX-ZJSXRUAMSA-N 438.612 4.953 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223059979 RXCNQKRKTOUPGS-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223118691 OZGLXHMGNWBENF-HSZRJFAPSA-N 442.625 4.688 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 223357516 IXYVXCAKGKLJIV-LJQANCHMSA-N 434.939 4.580 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223516685 GWVSZJJTYZFJSB-IBGZPJMESA-N 447.044 4.949 0 40 IJAB CN(c1ccc(Cl)c(C(=O)N2CCCCCC2)c1)S(=O)(=O)c1ccc(Cl)cc1 224346259 OEORDPLWTGLXJK-UHFFFAOYSA-N 441.380 4.835 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 224424970 KHNAVUDXPXTVFV-UHFFFAOYSA-N 436.577 4.939 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 225420269 CQLDKTORRPVUIJ-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225700251 ADJUBRDTDCZPNM-OAQYLSRUSA-N 433.017 4.905 0 40 IJAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC 225771946 FHZDFHIPKMTXLN-SFHVURJKSA-N 425.525 4.646 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc([C@H](C)O)c1 226274449 GXJXYMHNNZYBGW-VIFPVBQESA-N 429.108 4.526 0 40 IJAB CC(C)N1CCC(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)CC1 257229921 FZZWSTFCGAZMFN-LADGPHEKSA-N 440.628 4.664 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)n1 257231499 GGYXJPUHROVUIQ-MRXNPFEDSA-N 448.901 4.768 0 40 IJAB Cc1cc(Nc2nc(C)c(C)s2)cc([C@H]2CCN(C(=O)COc3ccccc3F)C2)n1 257263044 LOCYQOYDSZMNIP-KRWDZBQOSA-N 440.544 4.741 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)CCCc3ccncc3)CC2)on1 257310708 UGEXSNXUBUXZOK-MEMLXQNLSA-N 433.556 4.556 0 40 IJAB CCOc1ccc(COC)cc1CN1CCO[C@@H](c2cccc(Nc3cccc(C)n3)n2)C1 257341650 ZLHJOJGTXBDAIL-XMMPIXPASA-N 448.567 4.647 0 40 IJAB O=C1CCC[C@]2(CN(C(=O)c3ccccc3-c3ccccc3)C[C@H]2c2ccc(F)cc2)N1 257342255 ZNUDULXDQGBBLW-RPLLCQBOSA-N 428.507 4.771 0 40 IJAB Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)cc1Cl 408655523 KWXXPXFBIWZYJE-PEYKTXOXSA-N 425.912 4.675 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408685446 PLUNJCMWJJTWRM-HZPDHXFCSA-N 429.303 4.502 0 40 IJAB Cc1c(F)cccc1NC(=O)Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S 409168587 NBXQCVVQWAEWRC-UHFFFAOYSA-N 427.501 4.750 0 40 IJAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OCC 409226427 WBQCJWXKOXRYRC-STZFKDTASA-N 425.506 4.793 0 40 IJAB Cc1ccccc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)cc1 409411223 UXNJMGIFLKHJAO-UHFFFAOYSA-N 437.005 4.641 0 40 IJAB Cn1c(C[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)nc2ccccc21 514290431 ZIBPBOBUSYOWPR-ROUUACIJSA-N 445.485 4.748 0 40 IJAB biogenic,in-vitro CCOc1cc2nn(-c3cc(C)c(Br)c(C)c3)nc2c(Br)c1N 575414796 MRMOAHVTEMVDOE-UHFFFAOYSA-N 440.139 4.543 0 40 IJAB Cn1ccc2cccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c21 575441018 LKFQANMXTOAOAB-DEOSSOPVSA-N 440.499 4.713 0 40 IJAB O=C(CCCCn1c(O)nc2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F 828055628 FJQKNPJUJUYUOY-UHFFFAOYSA-N 439.821 4.583 0 40 IJAB COc1cc2c(cc1OC)[C@@H](NC(=O)CC1(N3Cc4ccccc4C3=O)CCCCC1)CC2 1548348577 MSISAAFRCSDNCN-QFIPXVFZSA-N 448.563 4.556 0 40 IJAB CCOC(=O)c1sc(NC(=O)COc2ccccc2C(C)C)c(C(=O)OCC)c1C 729746 MJXYJMZAJZZEDX-UHFFFAOYSA-N 433.526 4.551 0 40 IJAB Cc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2sccc2C)cc1 921593 HYJHXTGKFMZUTB-JOCHJYFZSA-N 448.592 4.992 0 40 IJAB CC1(C)CC(=O)c2c(nc3sc(C(=O)NC[C@@H]4CCCO4)c(N)c3c2-c2ccccc2)C1 1106292 AFLVXEALGURYPO-HNNXBMFYSA-N 449.576 4.609 0 40 IJAB CCCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CC[C@H](C)C2 2081652 YBYJEEZZDJRCJX-ZDUSSCGKSA-N 425.506 4.798 0 40 IJAB COc1ccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1OC 2193315 RVVBHRKBLWIERV-UHFFFAOYSA-N 446.507 4.663 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cc(C)cc(C)c2)cc1 2343703 GMWJHUXTTRTDGL-UHFFFAOYSA-N 444.531 4.785 0 40 IJAB Cc1nn(C)cc1-c1csc(NC(=O)c2ccccc2COc2ccc(F)cc2F)n1 2729421 OLUYVVQILUYZFN-UHFFFAOYSA-N 440.475 4.962 0 40 IJAB Cc1sc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)nc1-c1ccccc1 2758389 CNOAVVJDLCOJFP-UHFFFAOYSA-N 432.534 4.669 0 40 IJAB O=C(CCCCCCCCCC[C@@H]1CCCO1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 4023280 NGAURBKPBYVXDO-XPWALMASSA-N 428.617 4.874 0 40 IJAB biogenic O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)C(/C=C/c1ccccc1)=NN2c1ccccc1 8438086 JZODCCJOWSBIEW-HAJZJEPZSA-N 427.891 4.788 0 40 IJAB Cc1ccc2nc(SCC(=O)Nc3nnc(SCc4ccc(F)cc4)s3)[nH]c2c1 8813080 PUFZXXVQIDBKLD-UHFFFAOYSA-N 445.570 4.885 0 40 IJAB COc1cccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)c1 8852482 JBQUNUWCRYKWJK-UHFFFAOYSA-N 447.969 4.717 0 40 IJAB COc1ccc2c(CC(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)coc2c1 9244589 BDHSCBXQVHVORQ-UHFFFAOYSA-N 441.789 4.838 0 40 IJAB Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)Nc2nccs2)n1C(C)C 9303865 OEFKSBQULOPYJM-HNNXBMFYSA-N 431.587 4.631 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(c5ccccc5C)CC4)cc3)o2)cc1 9367727 PQJFZZUUZOAURJ-UHFFFAOYSA-N 438.531 4.983 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2cccnc2)S1 9429246 MKYKGTUYIKLERV-ITKURVPMSA-N 426.501 4.776 0 40 IJAB CCCCc1cc(=O)oc2cc3occ(CCNC(=O)c4ccccc4C(=O)O)c3cc12 9484971 IJQDHYUUJOSAAK-UHFFFAOYSA-N 433.460 4.553 0 40 IJAB COc1cc(OC)c(C(=O)O[C@@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1OC 9509874 LNMOYLFEEYHTDZ-XMMPIXPASA-N 449.503 4.866 0 40 IJAB O=C(OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2)c1ccccn1 9588324 VNMGUXALTLJVEY-OAQYLSRUSA-N 426.266 4.809 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccc(C)cc3)c3cc4c(cc3c2=O)OCO4)cc1 9610752 ZRSBJRDIGPXODD-UHFFFAOYSA-N 441.483 4.717 0 40 IJAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)[C@@H]1C 9631012 WMJBORNDKVKQOC-CKEIUWERSA-N 448.972 4.752 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1cnn(-c2ccccc2)n1 9766235 RCFGBOICNBTJNH-UHFFFAOYSA-N 448.548 4.579 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)c3ccccc3n2)cc1 9950735 LMLPNOLYLVIERX-HNNXBMFYSA-N 439.471 4.882 0 40 IJAB CNC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1 10237638 PGCDERLLDWYUEU-XDHOZWIPSA-N 432.911 4.653 0 40 IJAB O=C(c1cccc(I)c1)N1CC=C(c2c[nH]c3ccccc23)CC1 11071704 QOJJBJDEDLJGHS-UHFFFAOYSA-N 428.273 4.702 0 40 IJAB COc1ccccc1[C@H]1c2c(oc3cc(C)c(Cl)cc3c2=O)C(=O)N1c1cc(C)on1 11614347 HBQXNRBSQTWPSM-FQEVSTJZSA-N 436.851 4.810 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c3sc(C)nc23)cc1 12232788 MVAOJFAWNOYJTJ-UHFFFAOYSA-N 449.561 4.751 0 40 IJAB NC(=O)c1cc2ccccc2nc1C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1 12254585 HDHQRJNQOBNRKS-UHFFFAOYSA-N 442.346 4.589 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)c1cccc(I)c1 12574836 CEDAVAUDUWMIKS-UHFFFAOYSA-N 436.474 4.959 0 40 IJAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(Br)c1 12750211 AVBDHVUGALHSBQ-UHFFFAOYSA-N 446.370 4.506 0 40 IJAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 12762136 DFRYKEXPDOPMOQ-FQEVSTJZSA-N 432.948 4.922 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc12 12857293 DFZBHOPTXHDFCL-UHFFFAOYSA-N 448.523 4.738 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccccc3Cl)o2)c(C)c1 12901218 DEIOJAWAJYSWRJ-UHFFFAOYSA-N 439.943 4.950 0 40 IJAB COc1ccc(C)cc1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 12976133 DKEJLIBMWJXQJZ-HHHXNRCGSA-N 446.547 4.607 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(Br)cc1Br 13018053 QGINMUWSMYBHAU-ZDUSSCGKSA-N 441.163 4.728 0 40 IJAB CCc1ccccc1NC(=O)Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1 13654680 LZIMPZCSGXQGCR-UHFFFAOYSA-N 440.546 4.590 0 40 IJAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1C 16031879 OYGJZIAHIVIGSR-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N(CCc1c[nH]c2ccc(F)cc12)Cc1ccccc1 16957285 MAISQTJNDPNOSH-UHFFFAOYSA-N 426.488 4.880 0 40 IJAB CC(C)[C@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccc4F)C3)cc2N1 19446122 DGEYAEWXJIDKTL-BJZITVGISA-N 438.469 4.986 0 40 IJAB COc1ccccc1CN1CC[C@](Cc2ccccc2-c2cccnc2)(C(=O)NC(C)C)C1 19449552 LBYWRXVTYZKFRR-MUUNZHRXSA-N 443.591 4.717 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(F)(F)F 20063083 SATBWCDHRILAED-UHFFFAOYSA-N 446.450 4.828 0 40 IJAB Cc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1C 20449439 LCZWTAISGKNKDD-MRXNPFEDSA-N 438.524 4.835 0 40 IJAB CCCCOc1c(Cl)cc(C(=O)NC[C@@H](c2ccco2)N2CCOCC2)cc1Cl 20624936 ICNSEMMFOJSUAD-SFHVURJKSA-N 441.355 4.569 0 40 IJAB CCOc1ccc(CCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1OC 22517415 QFEPXZFXUOGSRC-UHFFFAOYSA-N 441.549 4.797 0 40 IJAB CCCN1C(=O)c2ccccc2N[C@@H]1c1csc(N(C(C)=O)c2cccc(OC)c2)n1 22815325 DIZYMWHKBYMVAS-NRFANRHFSA-N 436.537 4.813 0 40 IJAB CCn1c(-c2ccccc2)nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1=S 22918067 SYNNYDURUXKDNN-UHFFFAOYSA-N 428.005 4.530 0 40 IJAB O=C1CCCN1Cc1ccc(-c2ccccc2CNS(=O)(=O)/C=C/c2ccccc2)cc1 24777149 DTVYFJGJEVMLOE-FBMGVBCBSA-N 446.572 4.566 0 40 IJAB O[C@@H](COC(c1ccccc1)c1ccccc1)CN1CCN(c2ccccc2Cl)CC1 25329362 LHRIVSFQXKAOOV-HSZRJFAPSA-N 436.983 4.629 0 40 IJAB C[C@@H](NC(=O)C1(c2ccc(Br)cc2)CCCC1)c1ccc(-n2cncn2)cc1 26065725 QAANUVVUCDGRPP-MRXNPFEDSA-N 439.357 4.719 0 40 IJAB CCCN(c1ccc2sc(C(=O)NC(C)C)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209216 LSQBZYORONZOMU-UHFFFAOYSA-N 430.595 4.953 0 40 IJAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)C(=O)[C@H]2Cc3ccccc3C(=O)O2)c1 29060096 YOBGZWYJKAGFFD-AVRWGWEMSA-N 442.515 4.517 0 40 IJAB Cc1sc(-c2ccco2)nc1C(=O)Nc1ccnn1Cc1ccc(Br)cc1 29319106 IORWKHVFAYSINF-UHFFFAOYSA-N 443.326 4.971 0 40 IJAB Cc1nc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc1SCC(N)=O 31798362 DXLKOGHAWLFGCE-UHFFFAOYSA-N 440.575 4.558 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccncc3)nn1-c1ccccc1Cl)C2 31818904 BONGOYICMMRIFO-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB COc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2cccc(C)c2n1 33026090 BDBSWUKUFFTXBM-UHFFFAOYSA-N 431.517 4.556 0 40 IJAB Cc1cc2ncn(CC3CCN(C(=O)c4ccccc4Br)CC3)c2cc1C 38534494 ILPUXRVIIKQBMS-UHFFFAOYSA-N 426.358 4.968 0 40 IJAB O=C([C@H]1CCCN(Cc2ccccc2Cl)C1)N1CCN(c2cccc(Cl)c2)CC1 38857265 VFKSGVWILBPPRT-IBGZPJMESA-N 432.395 4.554 0 40 IJAB COc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1Cl 67293071 DEJOZPYUXFGOCJ-DAAIQYDRSA-N 447.318 4.889 0 40 IJAB CC(=O)N[C@@H](C)c1ccc(C(=O)CN2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)cc1 72341873 MOUHFRNWKJRFJT-FQEVSTJZSA-N 432.564 4.624 0 40 IJAB COc1ccc(-n2cc(-c3nc(-c4cccc(OC)c4)no3)c3ccccc3c2=O)cc1 96324253 SFNZEZCNOFBEAE-UHFFFAOYSA-N 425.444 4.725 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220196393 YVDNGQNAJLETSS-CQSZACIVSA-N 428.476 4.622 0 40 IJAB CCOc1ccccc1N(CCCC(=O)Nc1c(C)cccc1C(C)C)S(C)(=O)=O 222612692 GAZWNAMLVAPZNI-UHFFFAOYSA-N 432.586 4.702 0 40 IJAB CC[C@@H](NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccc(S(C)(=O)=O)cc1 222732923 FYQCULAEDGMZHT-GOSISDBHSA-N 446.421 4.898 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222865308 ZHSCPIUNUFCISZ-SFHVURJKSA-N 430.589 4.699 0 40 IJAB Cc1ccc(N(CC(=O)NCC2=CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223832299 UZWGWCCQTPNGIN-UHFFFAOYSA-N 447.000 4.769 0 40 IJAB S=C(NCc1ccccc1Cl)Nc1ncc(Br)cc1Br 223932083 YUBAPTZIJIWXSO-UHFFFAOYSA-N 435.572 4.747 0 40 IJAB Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224006065 XYUURWFYLZKSMN-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 224222432 KFRZFPQCBGGGKI-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(C)C 224509139 GXOWTAUJQMFOOW-UHFFFAOYSA-N 430.570 4.554 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 225095254 ZGJGSZDDSZYPFR-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225096986 NSSBVSGLKBFOIZ-RUZDIDTESA-N 436.596 4.939 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 225128095 PPXPJXJFDDULPZ-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225234875 BKQSHIRINVVKCT-ZWKOTPCHSA-N 448.966 4.807 0 40 IJAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 225289027 BMNSQCQXXHXYGP-AREMUKBSSA-N 446.566 4.925 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 225424023 PAAVQWVJBQBCCC-HSZRJFAPSA-N 426.626 4.604 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225527206 DFZPMTABMGULJG-GCJKJVERSA-N 430.976 4.749 0 40 IJAB O=S(=O)(NCc1ccc(-c2cccnc2)nc1)c1cccc(-c2ccc(Cl)cc2)c1 225766782 PSEHKKSBWMZINU-UHFFFAOYSA-N 435.936 4.943 0 40 IJAB CCn1cc(-c2cc(C(=O)N3CCCC[C@@H]3c3ncc(Cc4cccc(F)c4)o3)on2)cn1 257278690 ODGDEPRKOFWWHL-OAQYLSRUSA-N 449.486 4.643 0 40 IJAB CC(C)c1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)CCc3ccno3)CC2)n1 257280777 OMKMYJQWARRRHO-WGSAOQKQSA-N 433.556 4.673 0 40 IJAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)cc1C 260801603 HKDJOCKMHNWNBL-AVRDEDQJSA-N 449.016 4.625 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2F)ccc1Cl 408547716 LVFKFBOQFHNLCQ-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CC(C)COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408647870 XSPXEVPOYPCYMU-OAHLLOKOSA-N 449.334 4.798 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 408649402 YBEMQWYUTJJKIZ-GOSISDBHSA-N 442.943 4.987 0 40 IJAB COc1ccc(NC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1NS(C)(=O)=O 1588162657 HHUMOTLKCHYVFA-UHFFFAOYSA-N 430.570 4.668 0 40 IJAB Cc1cc2cc(CN(Cc3ccco3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C 878770 RRCZUFXCJDVCKR-UHFFFAOYSA-N 431.561 4.815 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCc3ccccc3)cc2c1 933911 CHMFGMAJNIJYSN-UHFFFAOYSA-N 431.561 4.549 0 40 IJAB COC(=O)c1ccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)cc1 1326279 BPVAYJLMBBIUOA-LBPRGKRZSA-N 441.578 4.642 0 40 IJAB CN(C)CCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 2274601 IQIWMVKRKUQOJK-UHFFFAOYSA-N 433.581 4.731 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1F 2356905 IGYYQWPRYBMRKC-UHFFFAOYSA-N 449.349 4.906 0 40 IJAB CC(=O)Nc1cccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 2630757 JVXHTCDWPKRIKL-QFIPXVFZSA-N 435.911 4.798 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 2702777 BDUCENDVEILVBU-LJQANCHMSA-N 447.516 4.916 0 40 IJAB COc1cccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1 5688249 CDFGLMNBLHSDCT-XMMPIXPASA-N 427.548 4.733 0 40 IJAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc2n1CCCCC2 6097385 YBYPTVAOHIEYSH-UHFFFAOYSA-N 426.586 4.724 0 40 IJAB O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cc(Br)c(Br)o1 8431394 MBNHVKNMCXGPFV-WDZFZDKYSA-N 431.467 4.803 0 40 IJAB Cc1c(CC(=O)NC[C@H]2CCCO2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 8994825 LHIIOUFBNIJRDY-GOSISDBHSA-N 449.478 4.800 0 40 IJAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1 9127791 HYUJWRVJBMOVIR-LJQANCHMSA-N 439.606 4.917 0 40 IJAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2cccc(O)c2)N(Cc2ccco2)C3=O)cc1Cl 9242984 DGRQFBCHZGUSKI-JOCHJYFZSA-N 435.867 4.788 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 9307263 VVCFPGYMQYJKKT-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9466331 NHEIERBUIFOXSD-QGZVFWFLSA-N 425.941 4.954 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3c(C)nn(C)c3C)nc2c1 9548558 RFJLPSVQIUNUOY-UHFFFAOYSA-N 432.549 4.992 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc(C)c2)cc1 9559009 APTLBAUOXRNDSP-UHFFFAOYSA-N 426.538 4.615 0 40 IJAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1 9586608 RNTFJOIKOGNBCS-JTSKRJEESA-N 440.465 4.924 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nc(Cc2ccccc2)n[nH]1 9614910 LDOWYSQPRHEYIP-UHFFFAOYSA-N 431.359 4.506 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc(Cl)cn1 9616643 GLBXHFVQMBVYSC-UHFFFAOYSA-N 427.942 4.775 0 40 IJAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1nc2ccc(F)cc2s1 9672673 HQGGGDXOHJMPRA-UHFFFAOYSA-N 425.514 4.624 0 40 IJAB O=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)c1cccs1 9829123 RQLFFNOTJDSSDR-UHFFFAOYSA-N 431.340 4.590 0 40 IJAB O=C(Cc1csc(NC(=O)c2ccco2)n1)N[C@@H](c1ccc(F)cc1)c1cccs1 10291419 FWPVDGSRDYAQNC-IBGZPJMESA-N 441.509 4.637 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)no3)cc2n1 12230172 DMLUIQQICQKLGW-INIZCTEOSA-N 435.450 4.789 0 40 IJAB CC(=O)Nc1ccc(NC(=O)Cc2cnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1 12389946 MVYZJSNDVOVAAG-UHFFFAOYSA-N 435.427 4.848 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc4cccnc34)cc2)cc1 12693753 BXNBVUSVEYWABL-UHFFFAOYSA-N 431.517 4.621 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@H]2CCOc3ccccc32)c1 12909982 SDSRRHBUDWRSRJ-DEOSSOPVSA-N 439.515 4.861 0 40 IJAB Cc1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(Br)c1 12981454 QMXFQFSIPXFLBL-IBGZPJMESA-N 445.357 4.694 0 40 IJAB CC(C)CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C1CC1 13020290 SFIBDWBLRLENOI-UHFFFAOYSA-N 447.000 4.742 0 40 IJAB Cc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)ccc1Br 13114350 NAHIGGZREMCFKL-UHFFFAOYSA-N 432.705 4.518 0 40 IJAB CN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C(c1ccccc1)c1ccccc1 13115643 JLSZHOAUCUWGIF-UHFFFAOYSA-N 431.927 4.581 0 40 IJAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3c(C)[nH]c4ccccc34)[C@@H]2C1=O 13768967 YPXKOARMYJJBTQ-SDHOMARFSA-N 437.499 4.836 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(OC)cc3)n2CC)cc1 13871565 SUKWHTRYVGLRCS-MRXNPFEDSA-N 440.569 4.740 0 40 IJAB CCn1c(SCC(=O)N2CCCCC2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846732 QRGFIBNBKCPSKT-UHFFFAOYSA-N 427.595 4.558 0 40 IJAB COc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)o2)c(OC)c1 16944676 YQOMZCUUUNBEHB-UHFFFAOYSA-N 449.326 4.852 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1 17287973 IBVPNYKIMFLBCT-UHFFFAOYSA-N 437.974 4.541 0 40 IJAB COc1ccc(CCC(=O)N2CCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)CC2)cc1 19554496 ANEBAORACNJRRO-UHFFFAOYSA-N 431.458 4.929 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccccc2OC)C1 19591202 BSLHSAUWDYBFIG-MUUNZHRXSA-N 442.559 4.573 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2ccnc3ccccc23)CCO1 19696783 DCLYRCHPJYUISR-NRFANRHFSA-N 431.561 4.725 0 40 IJAB O=C(NCc1ccccc1Cl)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 19934171 HPRJKMYJRVIXCV-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1sc2nc(SCC(=O)NCc3ccccc3F)[nH]c(=O)c2c1-c1ccccc1 24747055 JLTAZYRXHUKZDP-UHFFFAOYSA-N 439.537 4.508 0 40 IJAB COc1cc(NC(=O)c2ccccc2C(=O)c2ccc(Br)cc2)cc(OC)c1 24978911 QWUJZFDDHZUNEV-UHFFFAOYSA-N 440.293 4.950 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3cccc(NC(=O)[C@@H]4CCCO4)c3)ccc2OC)cc1 25347104 DPGCYLYQFKVJKH-DEOSSOPVSA-N 446.503 4.741 0 40 IJAB CC(C)Oc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 32287962 VAVGDCPVFJICAM-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB Cc1nc(C)c2c(C)c(C(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)sc2n1 32754312 HUPTZFWCDBGWEF-QGZVFWFLSA-N 428.627 4.881 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(F)c3)n2CC)cc1 35128364 AMQBUOSNIQNGEI-OAHLLOKOSA-N 428.533 4.870 0 40 IJAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)NCc1ccc2c(c1)OCO2 40119043 HUOIUQNGCHNLTB-UHFFFAOYSA-N 428.897 4.621 0 40 IJAB CN(C)CCN(C(=O)c1cc(Br)ccc1F)c1cccc(Br)c1 40157915 PPEDNOFGERNSHL-UHFFFAOYSA-N 444.142 4.559 0 40 IJAB COc1ccc([C@H](C)NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 44933231 RSUIAPFWUNMJBC-INIZCTEOSA-N 431.374 4.547 0 40 IJAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(CC)c2)cc1 48990998 MKYUJPUCOSYUEC-UHFFFAOYSA-N 444.578 4.787 0 40 IJAB Cc1cc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)ccc1F 57428659 FZLYFWYQNVBQSJ-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB Cc1cccc(NC(=O)Nc2cccc(CNC(=O)[C@@H]3Cc4cc(Cl)ccc4O3)c2)c1 71819965 IDBRPPWILKQCNE-QFIPXVFZSA-N 435.911 4.912 0 40 IJAB CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1OCC(=O)N1CCCC1 71976538 PIEZNGDETKNOLY-IBGZPJMESA-N 435.351 4.876 0 40 IJAB O=C1c2cccc3cccc(c23)C(=O)N1CCCC(=O)N1CCCCC[C@@H]1c1ccco1 72290576 IQXCUVWHBZVLCO-OAQYLSRUSA-N 430.504 4.953 0 40 IJAB COc1cc(CN2CCC[C@H](c3nnc(-c4ccc(C)s4)o3)C2)cc(OC)c1OC 72390102 CNDRJTQTRFZJLG-INIZCTEOSA-N 429.542 4.512 0 40 IJAB Cc1cc(C)n([C@@H](C)CC(=O)N2CCC(c3onc4c3C[C@H](C(C)(C)C)CC4)CC2)n1 72392422 NRQLKCGRASBNFM-AZUAARDMSA-N 426.605 4.996 0 40 IJAB O=C(NCc1ccccc1COc1ccccc1)C1(OCc2ccccc2)CCOCC1 89836635 ZWVOUPNYJBMYFX-UHFFFAOYSA-N 431.532 4.648 0 40 IJAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3Cc3ccccc3C)Oc3ccccc32)cc1 96111890 KMBMPLYZOURPJP-ZCYQVOJMSA-N 428.532 4.572 0 40 IJAB biogenic,in-vitro CCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 102518645 ALUAXSDSKNJEDY-HTUUBCJYSA-N 429.516 4.905 0 40 IJAB COC(=O)c1ccc(C(=O)Nc2ccc(-c3csc(Nc4cccnc4)n3)cc2)cc1 211131868 UJLMJSQENWIBHA-UHFFFAOYSA-N 430.489 4.988 0 40 IJAB CN(CCCNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 219421070 WSFHQPRLHARAAY-UHFFFAOYSA-N 434.411 4.848 0 40 IJAB CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 222796999 AKOSYPIBPGGMEU-RTBURBONSA-N 427.371 4.627 0 40 IJAB CC(C)c1ccc(-c2noc(CNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n2)cc1 223631130 MICKJJHBFRACTQ-UHFFFAOYSA-N 440.352 4.786 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 223708117 FTMBLTVKCKOSEI-XMMPIXPASA-N 438.612 4.953 0 40 IJAB Cc1cccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 224157267 CUOSWULUZOROHX-KRWDZBQOSA-N 445.401 4.632 0 40 IJAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)oc3ccccc34)ccc21 225150793 NHZSOSIDXTYAAX-UHFFFAOYSA-N 432.501 4.686 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(C)cc1 225225563 PTGWVHHMHMQOAA-GOSISDBHSA-N 445.401 4.634 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225282882 WCXRPHNNVYZPTL-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225545540 CIZDDXMPIDYLTN-RXVVDRJESA-N 430.976 4.749 0 40 IJAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(Cl)cc(N2CCCC2)n1 225984389 VUNGNSICPHHIHO-UHFFFAOYSA-N 430.021 4.919 0 40 IJAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2cccc(Cl)c2)cc1 408698890 SQNQRBIIBMTAMG-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB COc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)C(=O)O2)cc1 409019118 YEIFHFGKDKTTJW-DEDYPNTBSA-N 435.382 4.537 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)Nc1ccccc1 409381252 LECAAVXZEIGWCF-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCC[C@H](Oc2ncc(Cl)cn2)C1 575609819 QGYSLVOJTVYZLJ-SFHVURJKSA-N 434.883 4.622 0 40 IJAB CC(=O)c1cc2c(cc1C)[C@@H](C)CC(C)(C)N2C(=O)CSc1nnnn1-c1ccccc1 584906274 SLSQDXUWHPZWRG-INIZCTEOSA-N 449.580 4.584 0 40 IJAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)C2 643576407 XERRHOJKXNNDNI-YADHBBJMSA-N 442.003 4.805 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCCC3CCCCC3)nc3ccccc3c2=O)cc1 1643420063 DUSXUKZZZPSEDL-UHFFFAOYSA-N 435.593 4.873 0 40 IJAB COc1ccc2cc(CN(Cc3ccco3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 883260 ZKCIJDLQBYYNBC-QGZVFWFLSA-N 447.560 4.768 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 915491 HKKNEAZELJMYSX-UHFFFAOYSA-N 447.560 4.893 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C(C)(C)CC)C3CCCCC3)cc2c1 925897 JYNDWVYTLOVNOL-UHFFFAOYSA-N 436.604 4.557 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1cccc(OC)c1 1362512 FQDJHAMFHACLAF-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB COc1ccc(-c2cnc3nc(SCc4c(Cl)cccc4Cl)nn3c2N)cc1 1384817 QZJDMNUNQYKHJU-UHFFFAOYSA-N 432.336 4.981 0 40 IJAB CCOC(=O)[C@H](C)Oc1cc(C)c2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1 1509386 UVRZWCIBFHQSOD-KRWDZBQOSA-N 432.476 4.593 0 40 IJAB CCCCNC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 2084500 WVNSBVMCUAMXEY-UHFFFAOYSA-N 441.251 4.708 0 40 IJAB Cc1cccc(S(=O)(=O)c2c(N)n(-c3ccc(C)c(C)c3)c3nc4ccccc4nc23)c1 2222360 LKUFGZQKZXQMMJ-UHFFFAOYSA-N 442.544 4.914 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1ccc(Cl)cc1 2258968 JNYLBTQAVNKSCQ-UHFFFAOYSA-N 428.876 4.967 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c(C)[nH]c5ccccc45)[C@H]3C2=O)cc1 2406831 IMAMIZIOEHBMBJ-SDHSZQHLSA-N 437.499 4.836 0 40 IJAB Cc1cccc(S(=O)(=O)c2c(N)n([C@@H](C)c3ccccc3)c3nc4ccccc4nc23)c1 2430606 PKFZBCHGQBUTGX-KRWDZBQOSA-N 442.544 4.917 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1 2704508 CYHQQADSLFGEQF-QFIPXVFZSA-N 447.874 4.906 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(F)cc3F)c3ccccc3n2)cc1 3223204 IEQXACAYFULFDR-UHFFFAOYSA-N 448.425 4.984 0 40 IJAB Cc1nc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c(Cl)cc1Cl 3284071 YPYWYBWPLGBCRX-UHFFFAOYSA-N 444.318 4.919 0 40 IJAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC(=O)NC1CCCCC1 3358515 MYIKCOQLYVNQIK-UHFFFAOYSA-N 445.519 4.526 0 40 IJAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(F)cc1 3662967 NPZZOPRRNXSUCO-MOSHPQCFSA-N 440.540 4.804 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](CCOC(=O)CCC2CCCC2)c2ccccc2)cc1 8150652 GPOUAHLIPCZGKQ-QHCPKHFHSA-N 429.582 4.918 0 40 IJAB O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@H]2CCCN3CCCC[C@H]23)cc1 8781437 UQSXZUIQXGYDFO-JAUPHYAYSA-N 435.524 4.873 0 40 IJAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)n1nnc2sc3c(c2c1=O)CCCC3 8844178 KUTJEIVUFGOOFY-OAHLLOKOSA-N 446.532 4.724 0 40 IJAB CSc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 8845426 DDGSOTINRGBSAC-QHCPKHFHSA-N 428.517 4.645 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nncn2-c2ccccc2)c1 9207638 MREGPRZPIQQZGS-UHFFFAOYSA-N 443.532 4.559 0 40 IJAB Cc1ccc(COc2ccc([C@@H]3CC(=O)Nc4nc(-c5ccccc5)[nH]c(=O)c43)cc2)cc1 9409468 WDAJZNZXMXNESY-QFIPXVFZSA-N 437.499 4.798 0 40 IJAB Cc1cccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)c1 9559040 RTTAAOVORUTBFF-UHFFFAOYSA-N 432.501 4.541 0 40 IJAB CCN(C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C1=CCCCC1 9644007 ATKLVZUWOWCCMM-MRXNPFEDSA-N 448.036 4.942 0 40 IJAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)N(Cc1ccccc1)[C@@H](C)Cc1cccs1 9884750 ACVQABJFGIORGG-ODHYRZOZSA-N 443.576 4.701 0 40 IJAB COc1ccc(C(=O)N2c3ncnn3[C@H](c3ccccc3)C[C@H]2c2ccccc2)cc1OC 10059765 SZTCZLOTYUKDDR-VXKWHMMOSA-N 440.503 4.677 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cc(F)ccc3F)c2c1 10273881 UULXMUCYGOUFRC-UHFFFAOYSA-N 449.457 4.539 0 40 IJAB COc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(Cl)s3)sc2c1 10381578 YZKDEKNZRUCGGV-UHFFFAOYSA-N 432.958 4.953 0 40 IJAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccccc4S(C)(=O)=O)n3)oc12 10750575 XUTOVKMMOVMEAY-UHFFFAOYSA-N 442.518 4.611 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1Cl)c1cccc(N2CCCS2(=O)=O)c1 11184803 ALDPWKKFEYQLIJ-UHFFFAOYSA-N 442.924 4.925 0 40 IJAB Cc1cnc(C(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cn1 11480777 OATDXEUSTIKQAH-GOSISDBHSA-N 449.816 4.994 0 40 IJAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCC[C@@H](c5nnc6n5CCCCC6)C4)cc3c2C1 11546688 BKAMMNOWSUPWRZ-IEBWSBKVSA-N 431.584 4.630 0 40 IJAB CC(C)OC(=O)COc1ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc2c1 11865100 HOCHDEKTXYZFPD-UHFFFAOYSA-N 440.835 4.550 0 40 IJAB biogenic Cc1cc(C(=O)N2CCC[C@@H](c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)C2)sc1C 12183627 OHSOMNRUCXLWME-SUYBPPKGSA-N 426.508 4.889 0 40 IJAB COc1cccc(CC(=O)Nc2nc(-c3ccc4c(c3)CCCN4C(=O)C3CC3)cs2)c1 12329677 IAVKYKYMBHVFNU-UHFFFAOYSA-N 447.560 4.689 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)C2CC2)o1 12475965 KHCXNDKSHCABFD-VWLOTQADSA-N 433.552 4.793 0 40 IJAB CCCS(=O)(=O)Nc1cccc(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1 12536035 BKFNASLJWSRVBF-HXUWFJFHSA-N 432.542 4.558 0 40 IJAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)C(=O)Nc1cccc(F)c1 12647961 MYJSCJHPZLRBBQ-OXJNMPFZSA-N 425.529 4.988 0 40 IJAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1OC 12746945 VCQGZRGTXHVWRE-DXRVJIQQSA-N 442.943 4.638 0 40 IJAB CC(C)(C)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12754223 XUEHOTKFOMZZPI-UHFFFAOYSA-N 428.598 4.730 0 40 IJAB O=C(COc1ccc(Br)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 12812484 HPSSIJPCAPHJNH-AWEZNQCLSA-N 431.355 4.844 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870737 YLISCNONBAYDTK-HXUWFJFHSA-N 434.521 4.587 0 40 IJAB COc1ccc(N/C=C2\C(=O)N(c3ccc(C)cc3C)C(=O)c3cc(OC)ccc32)cc1 12926308 WKNNDPDDQDMUPA-HAHDFKILSA-N 428.488 4.961 0 40 IJAB Cc1cc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)ccc1Br 13880372 UIFCTLSIVMHQIY-UHFFFAOYSA-N 444.329 4.624 0 40 IJAB CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 14269482 GTPQCCMHQCGLAW-UHFFFAOYSA-N 448.544 4.959 0 40 IJAB Cc1cc2occ(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)c2cc1C(C)C 14358208 MVSYIAMBDVDAAM-UHFFFAOYSA-N 448.972 4.950 0 40 IJAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2ncccn2)[C@@H]1c1ccc(F)cc1 14608083 WESAWBXJJRZBEB-OAQYLSRUSA-N 433.512 4.834 0 40 IJAB COc1ccccc1OCCNCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 16695504 HQQVTIUGWJMOFN-NRFANRHFSA-N 434.561 4.544 0 40 IJAB COc1ccc(-c2cc(OCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 16843076 MNQYIZKIQFUXFS-UHFFFAOYSA-N 428.444 4.657 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc21 17178269 DTEKWNPQCQPPBX-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CCc1ccccc1Nc1cc(-c2cccnc2)nc(C2CCN(C(=O)C3CC3)CC2)n1 19523081 FUPBWZRTDRGTFA-UHFFFAOYSA-N 427.552 4.961 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)s1 19560117 MSBGZQGFCILKEA-WKPIXPDZSA-N 427.496 4.631 0 40 IJAB COc1cccc(CN2CCC[C@@H](c3ccc4c(NCc5cccc(C)n5)n[nH]c4n3)C2)c1 19742885 COWMBQZAJKGTOI-HXUWFJFHSA-N 442.567 4.662 0 40 IJAB O=C(Nc1ccc(F)cc1)c1cncnc1CC1CCN(C(=O)CCC2CCCC2)CC1 19757212 AESRIKGKNVTFIK-UHFFFAOYSA-N 438.547 4.620 0 40 IJAB Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cccnc1 23594897 GIPWLOKHTARAOC-UHFFFAOYSA-N 431.546 4.799 0 40 IJAB COC(=O)c1cc(CSc2nc3scc(-c4cccs4)c3c(=O)n2C)oc1C 23596712 NBULGEGHKXNJRP-UHFFFAOYSA-N 432.548 4.704 0 40 IJAB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N1C(=O)c1ccccc1 28206906 XASYARQKMFNPGW-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 30939645 DKCLYHLKTCFAGC-IBGZPJMESA-N 427.976 4.721 0 40 IJAB COc1ccc2[nH]cc(C3=CCN(C(=O)/C=C/c4cc(OC)c(OC)cc4OC)CC3)c2c1 32336244 IVUABMNQQZKHJZ-VMPITWQZSA-N 448.519 4.531 0 40 IJAB O=C1CCCN1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 33481409 BRLIWTSKWLZWBS-VCDKFHAWSA-N 449.501 4.710 0 40 IJAB COc1c(Br)cc(Cl)cc1C(=S)N1CCN(Cc2ccccc2)CC1 33689716 NHIVVQQVDIFBPE-UHFFFAOYSA-N 439.806 4.604 0 40 IJAB CCOc1ccc(CNC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1OCC 39757564 WBRLRIJWXFEGOL-UHFFFAOYSA-N 430.976 4.666 0 40 IJAB CC1CCN(C(=O)COc2ccccc2-c2noc(COc3ccc(Cl)cc3)n2)CC1 40488374 GXZIKQFBZGFEMG-UHFFFAOYSA-N 441.915 4.606 0 40 IJAB CSc1ccc([C@H]2CC(=O)N(c3cc(F)c(F)c(F)c3)c3c2sc(=O)n3C)cc1 49546878 XSQACSRZVSNVRK-CYBMUJFWSA-N 436.480 4.786 0 40 IJAB CCN(c1ccsc1C(=O)N1CCCC[C@@H]1C)S(=O)(=O)c1ccc(Cl)cc1 67245660 RDEJMVGCQPJXEW-AWEZNQCLSA-N 426.991 4.631 0 40 IJAB CS(=O)(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 69375173 VYGDZEFEWCPZMQ-QFIPXVFZSA-N 448.573 4.712 0 40 IJAB Clc1cc(Cl)cc(-c2nnc3ccc(N4CCO[C@H](c5ccccc5)C4)nn23)c1 69441308 CZKPHFQUXPPKMD-SFHVURJKSA-N 426.307 4.676 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1Cl 72329338 FDZYKFNLLYXLOG-ZDUSSCGKSA-N 429.904 4.637 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2cc(Nc3ccccn3)cc(C)n2)C1 72374881 IPIDKHVVVPFHES-GOSISDBHSA-N 432.524 4.566 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)N1CCC[C@H](c2nc(-c3ccccc3)c[nH]2)C1 79019541 GMGGIYVEFMTCBI-NRFANRHFSA-N 443.551 4.724 0 40 IJAB Cc1nccn1-c1ccc([C@@H](C)NC(=O)/C=C/c2c(Cl)nc3sccn23)cc1F 79025191 KYUDHPUNFOHQAI-BTDICHCPSA-N 429.908 4.573 0 40 IJAB Cc1ccc([C@H](O)CN[C@@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)cc1 95455525 XKHLZEVQOVFCAZ-XLGIIRLISA-N 438.568 4.521 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3Cl)cc2CNCc2ccnc(N(C)C)n2)cc1 95989207 IKGIVLWYWZUESF-UHFFFAOYSA-N 432.959 4.647 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@H](CC(=O)N2CCCC2)c2ccccc2O3)cc1 96242955 HOGZGTLOUYEAPZ-QFIPXVFZSA-N 432.564 4.549 0 40 IJAB OC1(c2cccnc2)[C@@H]2CCC[C@@H]1CN(Cc1ccc(OCc3ccccc3F)cc1)C2 100148620 IIXDYSLRWDMYSA-DNQXCXABSA-N 432.539 4.919 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)C(C)C)n2[C@@H]2CCCC[C@H]2C)cc1 102319758 HNUYMRHVXZBNGA-MBOZVWFJSA-N 430.618 4.958 0 40 IJAB Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)o1 215715294 FEVBECRWKGJONV-AQTBWJFISA-N 430.382 4.896 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 223225607 UFHNMRHBOZPYGQ-JOCHJYFZSA-N 426.626 4.950 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 223983468 PKHPBJFCRYUSNF-UHFFFAOYSA-N 438.549 4.873 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1 224786956 ISBQNNFHPXRHPA-IBGZPJMESA-N 442.987 4.893 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 225079643 LJNOOQOFAHNIAP-NHCUHLMSSA-N 432.564 4.859 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C 225555925 OEPZWDKQLXUEGU-GOSISDBHSA-N 433.017 4.824 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)s1 225584007 HJZMGRSHDVNHFL-SFTDATJTSA-N 440.569 4.592 0 40 IJAB COc1cc(N2CCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225979234 RJUPLPAHIDMYGN-UHFFFAOYSA-N 446.020 4.537 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)s1 257205222 AYDFONBJJWNSDS-INIZCTEOSA-N 428.533 4.621 0 40 IJAB Cc1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N[C@@H]3Cc2ccccc2)c2c(C)noc2n1 257243172 IFTDUBMAHYZVOO-FZXMMJFKSA-N 444.579 4.586 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccccc1F 408556228 HDTRTGHPEWJVLU-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB Cc1cccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1C 408622999 CFXBQZYFJCGZQS-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)CCc2ccccc2)ccc1C 408630943 YGPXKNNYLROTDV-HXUWFJFHSA-N 436.577 4.855 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 408694811 MVFDUZMCQGIFCR-NRFANRHFSA-N 442.512 4.731 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSC3CCCCC3)cc2)cc1 409180991 XLCHPHSKZYGCTK-UHFFFAOYSA-N 446.638 4.616 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409230150 XANLEASDMYAWEV-UHFFFAOYSA-N 426.582 4.737 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409234148 MKTHVNQYPJHNLL-HIPSJFSSSA-N 428.485 4.678 0 40 IJAB O=C(c1ccc(Br)cc1)c1sc(N2CCOCC2)nc1-c1ccccc1 667977 NZLKRUCMZYMIBK-UHFFFAOYSA-N 429.339 4.640 0 40 IJAB Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c3ccc(F)cc3)c3nnnn3c12 1376754 QBBWLWVKHXITDA-UHFFFAOYSA-N 425.467 4.568 0 40 IJAB CC(=O)c1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 1380063 UCYYQXYGQZWAAK-QFIPXVFZSA-N 436.533 4.991 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 2592914 KBHNQLYQPLUBPO-UHFFFAOYSA-N 449.576 4.752 0 40 IJAB Cc1sc2nc(SCC(=O)N(C)c3ccccc3)n(Cc3ccccc3)c(=O)c2c1C 2616585 WYBQJXSIQFUMAX-UHFFFAOYSA-N 449.601 4.878 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccccc2c1=O 3544750 YVKZXGPUECKLQE-SFHVURJKSA-N 441.556 4.764 0 40 IJAB COc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 3598398 YNDXGVGVTQDVII-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1Cl 5949364 IWUXEKITJLIISF-UHFFFAOYSA-N 431.989 4.851 0 40 IJAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 6156963 IXLJAJYFJRHXKF-UHFFFAOYSA-N 446.532 4.586 0 40 IJAB Cc1sc2nc([C@@H](C)Sc3nc4ccccc4c(=O)n3C(C)C)[nH]c(=O)c2c1C 8719688 DQDHSGNXCJNNFJ-CYBMUJFWSA-N 426.567 4.746 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(SCc3cc(=O)n4c(C)csc4n3)[nH]c(=O)c12 8943398 PJEOGLZFDOCKDN-SNVBAGLBSA-N 446.623 4.552 0 40 IJAB COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 8974096 YSXANPVRTDJQLT-UHFFFAOYSA-N 445.537 4.643 0 40 IJAB O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1CCc1ccccc1 9002105 SNYFOPDMKNUSMN-QFIPXVFZSA-N 425.532 4.674 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(F)c(Cl)c1 9225559 GQARUXQNBPPNPI-QHCPKHFHSA-N 438.911 4.959 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2 9239429 AHEJWHYLTVOSON-UXHICEINSA-N 441.988 4.899 0 40 IJAB COc1cc(C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1OC 9350363 FKFGVTSLBAVIMT-HXUWFJFHSA-N 435.911 4.947 0 40 IJAB C[C@@H](Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)C(=O)NC[C@H]1CCCO1 9467298 FNHGIHZGBWBQSX-CRAIPNDOSA-N 429.973 4.514 0 40 IJAB COc1ccc(OC)c(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)c1 9485732 BUMIQGHPSADFNM-UHFFFAOYSA-N 445.471 4.803 0 40 IJAB biogenic C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1 9514150 RMTVCAASRIHJQX-OAHLLOKOSA-N 429.501 4.688 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC[C@H]5CCCC[C@@H]54)c(=O)c23)s1 9537282 ZEMQJXGEXVGUJT-WBVHZDCISA-N 427.595 4.676 0 40 IJAB CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 9707699 XHQDCFMKXCYUGV-UHFFFAOYSA-N 426.563 4.735 0 40 IJAB O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1cccc2ccccc12 9716466 PKEKOAJZIRJUQR-UHFFFAOYSA-N 440.499 4.763 0 40 IJAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9872464 LPUGZUVDNDHXDL-UHFFFAOYSA-N 447.560 4.631 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C1 11074689 OOLPPKVPYFSIPR-FQEVSTJZSA-N 447.966 4.989 0 40 IJAB CCOc1ccc2nc(N3CCC(N[C@@H](C)c4nc5ccccc5[nH]4)CC3)nc(C)c2c1 11788952 DHHCRSSDBXOTHC-KRWDZBQOSA-N 430.556 4.533 0 40 IJAB Cc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2C)cc1 12415668 SOBGMDKFFBPUGG-UHFFFAOYSA-N 446.507 4.992 0 40 IJAB O=C(NCC1CCCCC1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12607872 PYAYHKIIQNGFIW-UHFFFAOYSA-N 425.536 4.852 0 40 IJAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cc2)o1 12941798 YYXVPQWVYQJINK-HXUWFJFHSA-N 441.487 4.624 0 40 IJAB Cc1cc(Cl)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)c1Cl 13040626 QPKSUDHKUWIEPY-UHFFFAOYSA-N 429.369 4.797 0 40 IJAB Cc1cnc(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)s1 13655485 MNTAWDPOIOBMPZ-UHFFFAOYSA-N 426.881 4.896 0 40 IJAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1 13778760 IHCWICSXMPBRIK-AGILITTLSA-N 428.960 4.655 0 40 IJAB CCCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 13787497 GHKRNQYQZXZPOV-DSITVLBTSA-N 442.515 4.917 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)C3CCN(c4nc5ccccc5o4)CC3)ccc12 14049562 VKKVBPDNGHQQDA-UHFFFAOYSA-N 432.476 4.709 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CC(=O)c1ccccc1 14359414 KLCYCFMIIVVKEY-UHFFFAOYSA-N 442.924 4.661 0 40 IJAB CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14666304 SVBJIBVPTQDLFJ-UHFFFAOYSA-N 444.597 4.566 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@@H]2C)sc2c1CCCC2 15946867 SOLLNVQBBNJMBF-INIZCTEOSA-N 441.597 4.701 0 40 IJAB O=C(C1CCC1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1 19294069 PJRHUWYHQMTDBZ-LJQANCHMSA-N 431.515 4.927 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)COc4ccccn4)C3)noc2n1 19452032 ZVLVADLLTPYPOC-CQSZACIVSA-N 448.445 4.545 0 40 IJAB CCOC(=O)[C@]1(Cc2cc(-c3ccc(F)cc3)no2)CCCN(C(=O)c2cccs2)C1 19529944 WVVVKCGYMCVQMS-QHCPKHFHSA-N 442.512 4.570 0 40 IJAB O=C(CCCc1ccc(F)cc1)N1CCO[C@H](c2nccnc2-c2cccc(Cl)c2)C1 19693387 DBPBRGJIDNPLNR-NRFANRHFSA-N 439.918 4.859 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1c[nH]c2ccccc12 19818295 WBOIVVNZQTVTDZ-DHIUTWEWSA-N 444.535 4.679 0 40 IJAB COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1c(Cl)cccc1Cl 22109501 PKGPALWHVAZMRQ-UHFFFAOYSA-N 425.341 4.887 0 40 IJAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1)Nc1ccc(F)c(Cl)c1 22389676 HNIWADPSDRZQGU-UHFFFAOYSA-N 442.896 4.514 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 22431515 SEUFTKBLDMSHLS-LJQANCHMSA-N 440.540 4.515 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(C(=O)c4ccncc4)CC3)ccc21 32449103 CQAJLUQLYPQPPA-UHFFFAOYSA-N 426.520 4.700 0 40 IJAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 33401312 KWRNVLUVZXQVLX-UHFFFAOYSA-N 434.561 4.704 0 40 IJAB Cc1nc2sccn2c1C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)cc1 40058125 NMWHAGRMTQDUNT-UHFFFAOYSA-N 449.916 4.529 0 40 IJAB COc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 40485612 BOHCCLGETNKDEC-HSZRJFAPSA-N 429.472 4.755 0 40 IJAB O=C(N[C@H]1CCOc2ccccc21)c1ccc(NC(=O)c2ccc(Br)o2)cc1 48324568 QABUFMUNQHNUCK-INIZCTEOSA-N 441.281 4.548 0 40 IJAB Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 54274620 ICSGTXXMPABGEV-UHFFFAOYSA-N 431.971 4.989 0 40 IJAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1 57313855 WFXNZZPHXBVPKL-FMIVXFBMSA-N 449.938 4.920 0 40 IJAB CCOc1cc2c(c3[nH]c(C(=O)N[C@@H](C)c4ccc(NC(=O)C5CC5)cc4)cc13)O[C@@H](C)C2 58161592 LPPPDFHVKCVKES-GJZGRUSLSA-N 447.535 4.730 0 40 IJAB Cc1ccccc1-n1c(-c2cccnc2)nn(CN2CCN(c3ccccc3)CC2)c1=S 58162336 KSHUOGHPOPJMQY-UHFFFAOYSA-N 442.592 4.553 0 40 IJAB C[C@@H]1CCC[C@@](CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)(N(C)C)C1 58168411 PIJIQLGTWGCKHO-JLTOFOAXSA-N 442.913 4.785 0 40 IJAB COc1ccccc1CN(C(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1)C1CC1 58342531 YLXGGDAMAYCZBW-IRXDYDNUSA-N 427.520 4.644 0 40 IJAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1cccc(OC(F)(F)F)c1 67293346 VOQBSVFIYQNCMJ-MEFGMAGPSA-N 441.365 4.917 0 40 IJAB Cc1cccc(OCc2nnc(C3(c4ccc(Br)cc4)CCOCC3)o2)c1 71889840 OYTKGJABSDTZDC-UHFFFAOYSA-N 429.314 4.816 0 40 IJAB O=C(N[C@@H]1CCCC[C@@H]1n1cccn1)c1csc(-c2cc(Br)cs2)n1 72307219 FQUZQZFXSVWAND-OCCSQVGLSA-N 437.388 4.744 0 40 IJAB Cc1oc(-c2ccsc2)nc1CC(=O)N1CCC(CCN(C)C(=O)OC(C)(C)C)CC1 95455568 GAMOKIGTIGHAQE-UHFFFAOYSA-N 447.601 4.750 0 40 IJAB C[C@@H]1CC[C@@H](Cc2nc(C(C)(C)S(=O)(=O)c3ccc(Br)cc3)no2)C1 97141558 MRFVEBXRLHTZPX-CHWSQXEVSA-N 427.364 4.520 0 40 IJAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@H](c4cc(OC)cc(OC)c4)C3=C(O)C2)cc1 102745048 LKHWEYKXPUEDCQ-RCDICMHDSA-N 448.479 4.724 0 40 IJAB CN(C(=O)C(F)(F)F)c1ccc2oc(-c3ccc(I)cc3)nc2c1 216842145 CHEMNYBLVAPURL-UHFFFAOYSA-N 446.166 4.625 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 222766652 DDHNKKCZOQUAPC-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC[C@@H](C)c2ccccc2)S1(=O)=O 224569937 BIWXTWMVSCJAFL-LJQANCHMSA-N 446.572 4.536 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C)cc1 224589569 NTSWFHDQOCMBRZ-VWLOTQADSA-N 436.596 4.802 0 40 IJAB CCc1ccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)cc1 224750200 KBCNVXMUTXCCRX-UHFFFAOYSA-N 428.598 4.525 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224803304 NAHSSRWPFPTQDA-INIZCTEOSA-N 437.367 4.624 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225497567 GWSDHHDUHWVYCD-GOSISDBHSA-N 433.017 4.824 0 40 IJAB COC(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CCOCC2)ccc1OC(C)C 225777142 RUYUJJLYNXIGIY-UHFFFAOYSA-N 431.916 4.601 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 257255636 KIHNEVXIKCUKQG-RUZDIDTESA-N 439.494 4.641 0 40 IJAB CN1C(=O)CCC[C@]12CN(C(=O)C1(c3ccccc3F)CCCC1)C[C@H]2c1ccccc1 257263912 LRZBJHSIZHIIPE-WXVAWEFUSA-N 434.555 4.645 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408526867 CRUNIESXKVWXLF-SFHVURJKSA-N 428.941 4.533 0 40 IJAB CCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)n1C 408560228 FVYVNWCJLMMDOY-UHFFFAOYSA-N 429.615 4.937 0 40 IJAB Cc1ccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1Cl 408655518 KWXXPXFBIWZYJE-FHQLIMNDSA-N 425.912 4.675 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5cc(C)ccc5C4=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 408732670 TYACDXVYUXGJLW-WSZJRCBQSA-N 449.506 4.825 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2ccccc2F)cc1 409071944 QMZZEJJIMOGFJQ-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB CC(=O)Nc1cccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)CC(F)(F)F)c1 585105866 VNTXBUUVXPBZJH-UHFFFAOYSA-N 432.442 4.659 0 40 IJAB Cc1cccc2c1NCC[C@H]1CC[C@@H](CN(C(=O)CCc3ccccc3Cl)C2)N1C 643574329 PSCSGMJVDLMBKA-YADHBBJMSA-N 426.004 4.888 0 40 IJAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccccc2C)c1C 778371 LZVWDPDUZLLTFM-UHFFFAOYSA-N 436.533 4.975 0 40 IJAB COc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2ccc(Cl)cc2)cc1 870425 XHQBMHQKYADANE-UHFFFAOYSA-N 442.972 4.701 0 40 IJAB CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc2ccccc12 928994 VBZPLUZPBYJEQT-UHFFFAOYSA-N 448.548 4.770 0 40 IJAB Cc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1339067 SVENIWPGIXPKHE-DEOSSOPVSA-N 428.536 4.622 0 40 IJAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)O[C@H](C)CC)c3nc4ccccc4nc32)cc1 2414248 FJPOCIPPVXDXBS-OAHLLOKOSA-N 446.507 4.678 0 40 IJAB CCN(CC)c1nc(-c2cccs2)c(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1 2624776 XLIGXCMVWIBZMD-UHFFFAOYSA-N 439.562 4.602 0 40 IJAB Cc1cc(C(=O)COC(=O)c2cc3ccccc3oc2=O)c(C)n1Cc1ccccc1Cl 2643831 FNSMYLIVYXNUFB-UHFFFAOYSA-N 449.890 4.953 0 40 IJAB COc1ccc(CCNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 2651688 WPBXPDKROTXKRS-HSZRJFAPSA-N 436.939 4.569 0 40 IJAB COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3cccc(C)c3)n2)cc1 2931035 SCXAHEKCADUTCU-UHFFFAOYSA-N 429.476 4.814 0 40 IJAB CC[C@H](Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)NCc1ccco1 2969025 QORWRDKXOHRZOK-FQEVSTJZSA-N 443.532 4.725 0 40 IJAB COc1ccccc1NCCC(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 3273702 ORSNLQNULJHEGJ-UHFFFAOYSA-N 431.703 4.639 0 40 IJAB CCC[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 5326079 PHKAKYMZLGLZIR-QGZVFWFLSA-N 426.561 4.724 0 40 IJAB CCCC[C@H](CC)NC(=S)NCc1cccc(CNC(=S)NC2CCCCC2)c1 6264622 JRWOUWIXCRCSOJ-FQEVSTJZSA-N 434.719 4.916 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3cnc4c(-c5ccc(F)cc5)c(C)nn4c3C2)cc1OC 8590925 ADPUTCZLQJJHFX-KRWDZBQOSA-N 431.467 4.774 0 40 IJAB COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 8740011 IORYFKSDHWTEFE-OSELFIHJSA-N 439.596 4.937 0 40 IJAB biogenic O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2c(c1)OCCO2 8775831 YDIKTDGVBGDTOQ-UHFFFAOYSA-N 443.381 4.720 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)c(Cl)c1 9051173 UHUPANBGLHTCNQ-UHFFFAOYSA-N 439.928 4.522 0 40 IJAB CSc1ccc(C(=O)CCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 9447073 LRVSTIOMRRBZEF-UHFFFAOYSA-N 434.565 4.995 0 40 IJAB Cc1c(C)c2cc(Cl)c(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2oc1=O 9451698 AXTJISYDLWAYRW-UHFFFAOYSA-N 435.904 4.616 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NCCCn1ccnc1 9467341 NKVGHCFEMOJSHZ-UHFFFAOYSA-N 448.958 4.621 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1CCCO1 9518356 MMMVBGUKRIYHIB-MRXNPFEDSA-N 434.370 4.701 0 40 IJAB COc1cc(OC)c(NC(=O)CSC2=NC(C)(C)N=C2c2ccccc2)cc1Cl 9614957 NYLTXYDKMFEOHI-UHFFFAOYSA-N 431.945 4.666 0 40 IJAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9666830 LNOQLIANSDKQDU-HSZRJFAPSA-N 426.472 4.520 0 40 IJAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c1 9707739 KBKOIVMNVAVMAF-UHFFFAOYSA-N 426.563 4.735 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-n1cccc1)Nc1ccc(F)c(Cl)c1 9737779 FSTZITMIMDTTQP-UHFFFAOYSA-N 427.892 4.581 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)c2cccc(OCc3cn4cc(C)ccc4n3)c2)c1 11647092 LMGNBSSAZKKODJ-UHFFFAOYSA-N 429.476 4.569 0 40 IJAB CCOc1cc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)nc(C)n1 12226301 VLWJGVXHRABOIP-UHFFFAOYSA-N 434.521 4.881 0 40 IJAB Cc1nc2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc(-c3ccccc3)c2s1 12232780 YTDHIFLQVGUZAO-UHFFFAOYSA-N 436.518 4.521 0 40 IJAB CCOc1ccc2oc(C(=O)NCCCc3nnc(SC)n3C3CCCC3)c(C)c2c1 12569345 HHSHHMAPPHVCFQ-UHFFFAOYSA-N 442.585 4.931 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(C(C)=O)cc3)C2)c2ccccc12 12771749 GRSRGKSTVYXKCC-IBGZPJMESA-N 430.504 4.542 0 40 IJAB CCCNc1nnc(SCc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)s1 12818931 SVRZADFCQKUGMU-UHFFFAOYSA-N 435.625 4.987 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CSc3nnc(C4CC4)n3C)nc12 13128255 GLOIDMPUSIVRKQ-UHFFFAOYSA-N 449.605 4.936 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1 15437565 CNAPGBWIHAZXTJ-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB NC(=O)c1c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)sc2c1CCC2 16429529 UKEHIZOXVSMESL-UHFFFAOYSA-N 431.311 4.611 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)[C@@H]2CC=CCC2)C1 19447238 YXZHYZNJVSKZEY-LXFBAYGMSA-N 445.607 4.638 0 40 IJAB O=C(O)c1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)ccc1Cl 19646786 GNEZTOXJQNVWKW-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccc(Cl)c3C)c(=O)[nH]2)c1 23138568 VJAXQOAQOYULAX-UHFFFAOYSA-N 443.956 4.522 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCCO2 24388429 TYULJUSWFLRSFR-UHFFFAOYSA-N 425.916 4.576 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606486 RNAGDSDDRKOBKG-QGZVFWFLSA-N 442.562 4.580 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1 26556731 ISIKOWDOXMUMRL-UHFFFAOYSA-N 442.924 4.557 0 40 IJAB CCOc1ccc(Br)cc1S(=O)(=O)Oc1ccc(Cl)c2cccnc12 27824908 GKNUMUNSQFFMJD-UHFFFAOYSA-N 442.718 4.817 0 40 IJAB Cc1nn(Cc2cccc(C(=O)NCc3c(C)nn(-c4ccccc4)c3C)c2)c(C)c1Cl 28230930 LUVBOKREPFTMGG-UHFFFAOYSA-N 447.970 4.934 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)n1 31816346 GOTYAPONKIOVQN-UHFFFAOYSA-N 447.516 4.725 0 40 IJAB CCOc1ccc([C@H](NC(=O)CCc2nc(-c3ccco3)no2)C(C)C)cc1OCC 32753544 ZSZYVMYHEQYFIE-JOCHJYFZSA-N 427.501 4.573 0 40 IJAB CC(C)c1noc(CCCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)n1 32915828 VNIFHJFVIDIPKU-UHFFFAOYSA-N 449.374 4.964 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCCOc2ccccc2)cc1 35253670 HCLOIXNJEWIDFF-JOCHJYFZSA-N 436.533 4.912 0 40 IJAB COc1ccc(-c2noc(-c3cn(-c4ccc(F)cc4)c(=O)c4ccccc34)n2)cc1OC 38652208 RMFQXPYTHXLAHC-UHFFFAOYSA-N 443.434 4.864 0 40 IJAB CC[C@H](NC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccc(OC)c(OC)c1 44856825 GXOKWVFXEBNDMX-NRFANRHFSA-N 430.976 4.837 0 40 IJAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(C)c2)c(OC)c1 46078705 AKNTWGRAUXCFTC-UHFFFAOYSA-N 430.504 4.858 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)Nc3nc(C)c(C(=O)OCC)s3)no2)cc1 46086309 SAAZFMDWSMBGGV-UHFFFAOYSA-N 429.498 4.714 0 40 IJAB COc1ccc(-c2csc(CCNC(=O)c3cc(F)ccc3Br)n2)cc1 48302619 LFPDFMNITULWMA-UHFFFAOYSA-N 435.318 4.693 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1 49002908 DRMYVIWTRGVGGP-UHFFFAOYSA-N 426.307 4.985 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487934 WIQAZFRAKMLUBV-CYBMUJFWSA-N 433.986 4.594 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1Cl 59438530 PTNWEDRSXXTHHS-UHFFFAOYSA-N 438.896 4.679 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(CN(C)C)cc1)CC2 72235918 JAVHKRKKEGIMKQ-DEOSSOPVSA-N 436.577 4.615 0 40 IJAB Cc1ccc(N(C)[C@@H]2CCCN(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)C2)cc1 95942608 HLBZFDUYWIJEEF-JOCHJYFZSA-N 434.584 4.672 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(C)c(C)c3)OC2=O)cs1)c1ccccc1F 96935651 DEMYVOYLPUNDFT-YBFXNURJSA-N 435.480 4.928 0 40 IJAB Brc1ccc(C2=C[C@H](c3cccc(Br)c3)n3ncnc3N2)cc1 100869061 ZOUSQWWRNUCDRR-MRXNPFEDSA-N 432.119 4.859 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC 215090650 PJZMJGSYKPJTJP-LICLKQGHSA-N 434.311 4.703 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 222566239 MROOZIDUMHMASB-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 223160966 LQCCDVNQBYAIKM-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1 223325430 XFJRVROLMCNYID-SFHVURJKSA-N 443.758 4.579 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)ccc1Cl 223374254 NSQXMYDFAHKDET-CQSZACIVSA-N 439.961 4.607 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC(C)(C)C)cc1 223622124 VYNAISCOKPAMOY-XMMPIXPASA-N 438.612 4.912 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@@H](C)C(=O)NC2CCCC2)c1 223805795 HVJNOSOBLOOCIO-QFIPXVFZSA-N 436.596 4.775 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224365025 SFIYCGLSMANWBK-JOCHJYFZSA-N 430.951 4.888 0 40 IJAB Cc1cccc(CN(C)C(=O)c2cccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)c1 224503098 VFPOFMOHAQYGLB-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225160103 UITOZQGSWMSFFD-UYAOXDASSA-N 445.003 4.976 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 225416131 VZHDOMKABZKOKF-UXHICEINSA-N 442.625 4.569 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1 225575280 HGNNNKZLDDJMKQ-ZEQRLZLVSA-N 447.608 4.774 0 40 IJAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4ccccc4OC4CCCC4)C[C@H]23)cc1 257302099 SBNOXCMTZDUGMA-ZONZVBGPSA-N 448.607 4.853 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl 408663052 KQNPNMKNSAKNOI-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 408774352 ZOTDGSVDCKNMGF-FQEVSTJZSA-N 448.588 4.769 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)cc3)C(=O)O2)cc1 409009006 QMWPTXWOZOLWOB-KQWNVCNZSA-N 427.456 4.957 0 40 IJAB COc1ccccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccccc1 409132874 KLMAQJMPABGFJY-UHFFFAOYSA-N 438.549 4.653 0 40 IJAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409159155 ZHFBBKOVWXQZMX-FYJGNVAPSA-N 432.501 4.832 0 40 IJAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 409341308 BCOGVPASFBIURS-ZDLGFXPLSA-N 430.913 4.586 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc2ccccc2c1 409341847 AHIPHMDAQCCBCL-UHFFFAOYSA-N 448.548 4.770 0 40 IJAB COc1cccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=S)c1 1322238 UCKCPSODOHUIHD-ISKFKSNPSA-N 439.540 4.824 0 40 IJAB biogenic,in-vitro Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)c3ccccc3)c3nnnn3c12 1376782 XQGQUKDUVYAENH-UHFFFAOYSA-N 425.467 4.568 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2C)cc1 1438523 LLLGRBADNMOTAB-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 2395741 JGXDXVOOAMEUID-KRWDZBQOSA-N 429.513 4.579 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Oc2ccc(C=O)cc2OC)cc1 3215432 UDRUERHBQUCEGT-UHFFFAOYSA-N 428.444 4.588 0 40 IJAB Cc1cc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)n2c2ccccc12 3274640 HDXNOJZVKOJNLS-LBPRGKRZSA-N 447.589 4.906 0 40 IJAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCCOc1cc(C)ccc1C 3312000 DTGSOXFUIUNZLP-GOSISDBHSA-N 445.560 4.992 0 40 IJAB COc1ccc([C@H](O)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC 4312883 OLGXYPQVXGQYNC-WVXBCFDCSA-N 433.485 4.714 0 40 IJAB COc1cc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc(OC)c1OC 8722767 FIWRKKOIMBUKAF-UHFFFAOYSA-N 437.521 4.583 0 40 IJAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)Oc1ccccc1 9329016 QEXWUJJEVANQTF-UKRRQHHQSA-N 431.587 4.631 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O 9398899 XOIREDQSQGNDDA-KBPBESRZSA-N 447.963 4.957 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21 9829873 MQMDSNAQFSIVCA-LJQANCHMSA-N 444.556 4.593 0 40 IJAB COc1ccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3)C[C@H]2c2ccccc2)cc1OC 10059766 SZTCZLOTYUKDDR-FCHUYYIVSA-N 440.503 4.677 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccccc1 12390961 QMLFWQWQAVFGLK-UHFFFAOYSA-N 426.538 4.609 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)C2CC2)o1 12475961 KHCXNDKSHCABFD-RUZDIDTESA-N 433.552 4.793 0 40 IJAB COc1ccc([C@H](CC(=O)Nc2nc(-c3c(C)[nH]c4ccccc34)cs2)NC(C)=O)cc1 12483573 FRKPYSXWKRKOND-FQEVSTJZSA-N 448.548 4.814 0 40 IJAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1O 12590982 NFHBXSDMIQCINC-VUQUXZKVSA-N 443.805 4.657 0 40 IJAB CCc1ccccc1Nc1nnc(SCC(=O)N(C)Cc2ccc(OC)c(F)c2)s1 12607659 APDLHOWGLFEYEW-UHFFFAOYSA-N 446.573 4.743 0 40 IJAB O=C(CCSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1cccc(Cl)c1 12766600 MAJMSRFYRLKCOP-UHFFFAOYSA-N 441.988 4.637 0 40 IJAB Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1 12823877 MFCNQKNYGMHNQJ-UHFFFAOYSA-N 427.382 4.773 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCc2cccc(OC)c2)cc1 12876927 NTISFSJJAHFLOP-UHFFFAOYSA-N 427.504 4.546 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 12998945 AGEUDPKPFQRHAH-MOPGFXCFSA-N 446.547 4.587 0 40 IJAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(F)c2)c1 13025855 TZQFETDRLAMTGE-HSZRJFAPSA-N 436.483 4.874 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@@H](c2sccc2C)c2c([nH]c(SCC(C)C)nc2=O)N1 13114389 ADAIECLUWRUAQV-OAHLLOKOSA-N 433.599 4.671 0 40 IJAB Cc1ccc(OCCNC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)cc1 13118130 VVRUZRBHUVXJMM-UHFFFAOYSA-N 438.524 4.674 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1 13128147 GFVAKOMMEMHCHN-QGZVFWFLSA-N 437.521 4.599 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2cccnc2)c1 13513214 LSILEJQDDNHYGY-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(Nc1ccc2ccccc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13568134 HDPJJROBSSIBOR-UHFFFAOYSA-N 428.941 4.533 0 40 IJAB CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)c1 14126817 MVALEBAKWBBONJ-UHFFFAOYSA-N 431.920 4.776 0 40 IJAB Cc1nn2c(nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3ccccc32)c1Cl 14245517 WTTIOCQTHLHCTM-UHFFFAOYSA-N 446.864 4.585 0 40 IJAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 14922342 QEDNTYPEHCZCCK-NDBXHCKUSA-N 437.495 4.716 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)SCc1nc(N)nc(Nc2ccccc2C)n1 15495524 DNQPQHKFVUPTPG-CQSZACIVSA-N 442.976 4.728 0 40 IJAB O=C(Cn1nc(-c2ccc(Cl)cc2)n(-n2cccc2)c1=S)Nc1ccccc1F 16807201 FIIYNZPYJCIDGH-UHFFFAOYSA-N 427.892 4.625 0 40 IJAB COc1cccc(CNC(=O)c2cnc([C@H]3CCCCN3Cc3ccccc3C)nc2C)c1 19764619 MQFCABMSMPQBON-RUZDIDTESA-N 444.579 4.759 0 40 IJAB COc1cc([C@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(N(C)C)cc2)ccc1O 20745739 LPBOQPXVLDXBSF-VWLOTQADSA-N 440.503 4.607 0 40 IJAB Nc1c(Cl)c(Cl)nc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1Cl 22374493 JPKKEYYKYZZIQD-UHFFFAOYSA-N 434.066 4.684 0 40 IJAB CCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(c3ccccc3)CC2)cc1 22854555 UCRLCHRYJLJSQH-QFIPXVFZSA-N 447.608 4.533 0 40 IJAB FC(F)Oc1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1 27298961 WQXCNMIAQOYCEE-UHFFFAOYSA-N 437.269 4.667 0 40 IJAB CCCOc1c(Cl)cc(C(=O)N2CCCN(CCc3ccncc3)CC2)cc1Cl 27748219 OITMERJECYNSPG-UHFFFAOYSA-N 436.383 4.568 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 33739530 SRJIWPTUSZTVTD-GOSISDBHSA-N 428.941 4.533 0 40 IJAB CCOc1cc(C=O)cc(I)c1OCc1c(F)cccc1Cl 35657402 HZOZOUFZGCNPDB-UHFFFAOYSA-N 434.632 4.874 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(O)c(-c2nc3cnccc3o2)c1 36358577 OWNSKVOZOLQMHT-UHFFFAOYSA-N 430.247 4.920 0 40 IJAB Cc1ccc(-n2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2-c2cccnc2)cc1 38487489 LBTQZXLCPNWZSY-UHFFFAOYSA-N 437.425 4.587 0 40 IJAB COc1ccc(C(=O)Nc2c(C)c(Br)c(N)c(Br)c2C)cc1 45890640 ZIHNAZLQWVWXNA-UHFFFAOYSA-N 428.124 4.672 0 40 IJAB O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)c1cncc(Br)c1 48340622 LQKZFEKVMXGCOC-UHFFFAOYSA-N 426.101 4.648 0 40 IJAB O=C(c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1)N(Cc1ccccn1)C1CC1 48342390 DJVJGSLBWSFKLO-UHFFFAOYSA-N 449.514 4.939 0 40 IJAB COc1ccc(CCC(=O)NCCn2ncc(-c3ccncc3)c2-c2ccc(F)cc2)cc1 57774605 QOEXOAXGGQNYFC-UHFFFAOYSA-N 444.510 4.509 0 40 IJAB Cc1csc(Sc2ccc(NC(=O)c3ccc(=O)n(Cc4ccccc4)n3)c(C)c2)n1 58174250 KLYVAOFJPAYUDC-UHFFFAOYSA-N 448.573 4.768 0 40 IJAB COc1cccc(CSc2nc3ccccc3c(=O)n2-c2cc(OC)cc(OC)c2)c1 67258623 BRXJOXVAIHMFLM-UHFFFAOYSA-N 434.517 4.704 0 40 IJAB Nc1ncc(-c2ccccc2F)c([C@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1 72377075 XIXPFTIBEWFFEW-JOCHJYFZSA-N 429.499 4.643 0 40 IJAB CN(OCc1ccccc1)c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 95455259 WHZFAZAHKJXQNL-UHFFFAOYSA-N 446.576 4.759 0 40 IJAB COc1ccccc1C(=O)NC[C@H]1CC[C@H]([C@@H](NC(=O)C(C)(C)C)c2nccs2)CC1 100223383 CXIFIHWVLMNXTL-FUHIMQAGSA-N 443.613 4.592 0 40 IJAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@@H](c4cc(OC)ccc4OC)C3=C(O)C2)cc1 102753063 OPKCENXLSILZCK-FPTDNZKUSA-N 448.479 4.724 0 40 IJAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 103716474 GWPGNDWVCFUGTK-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 205708954 YQRCZBPJTRLKIA-CXUHLZMHSA-N 439.411 4.953 0 40 IJAB O=C(COc1ccc(I)cc1)Nc1ccc(OC2CCCC2)cc1 219834762 JIVOPSPCGHMTDY-UHFFFAOYSA-N 437.277 4.630 0 40 IJAB CC[C@@H](C(=O)NCCC1=CCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220694640 JSFZXMFBQVKALW-SFHVURJKSA-N 433.401 4.545 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 222704739 YDFMCSAWGGGGOO-HXUWFJFHSA-N 437.367 4.704 0 40 IJAB COc1ccccc1N1CCN(C(=O)CSCc2ccc(Cl)cc2Cl)CC1 222716075 TZDQBDUJJHCCSM-UHFFFAOYSA-N 425.381 4.584 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1C 222808855 SGZQRGGFIRTWDU-SFHVURJKSA-N 430.976 4.668 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 222944652 HVJRMMWFRCDCPK-IBGZPJMESA-N 440.609 4.539 0 40 IJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCc1nc(-c2cccc(Br)c2)no1 223002792 SLAYZKLVPUZGMT-GOSISDBHSA-N 444.329 4.590 0 40 IJAB Cc1ccccc1CSCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C 223095725 ZPGPZQSYYKKKQY-HXUWFJFHSA-N 426.626 4.603 0 40 IJAB O=C(NCCc1ccc(F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223420244 FJFQEIKOKLAXNV-VWLOTQADSA-N 434.536 4.572 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCC2)N1c1ccc2c(c1)OCO2 224008607 JLHBIVPNDYMIKJ-GOTSBHOMSA-N 432.549 4.904 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)cc1Cl 224118731 QGFBDOVZLAVPHD-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224151860 QJDUEFJXRMAJLA-UHFFFAOYSA-N 437.433 4.871 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C)cc1 224310183 OEFISYPYLNIPPY-UHFFFAOYSA-N 430.476 4.659 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NC[C@@H](C)c1ccccc1 224563440 UFSMVYPPVKEVJD-LJQANCHMSA-N 448.588 4.906 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1 224729116 FUKUFNSDAWQJDZ-IBGZPJMESA-N 430.976 4.751 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224837610 OCYXWYAUHUDZAA-HXUWFJFHSA-N 440.559 4.851 0 40 IJAB Cc1ccsc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225583880 GWYNIFYXAMZWQK-WOJBJXKFSA-N 440.569 4.592 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 225613476 RELPAAKPTJYXEY-CQSZACIVSA-N 425.331 4.617 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225740854 RSVHHNMGMIKYOP-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3ccccc32)cc1OC 226819980 ZXEGZZCAGHREAH-UHFFFAOYSA-N 443.503 4.798 0 40 IJAB CNc1nc(C)c(C(=O)NC[C@H]2CC[C@H](c3c(C(N)=O)sc4ccccc43)CC2)s1 257285227 PGEMYORREZKAGT-HDJSIYSDSA-N 442.610 4.511 0 40 IJAB CCCCc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 408606308 IGELXPRVLRFKTK-UHFFFAOYSA-N 443.396 4.736 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O)n[nH]1 408630829 DAJRMUCUKPOXLK-DHDCSXOGSA-N 433.873 4.587 0 40 IJAB COc1ccc(OC)c(NC(=O)c2cc3c(N4CCCCC4)nc(SC)nc3s2)c1 408636739 UQOSDTCLAYFLSV-UHFFFAOYSA-N 444.582 4.673 0 40 IJAB CCCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 408702727 NYWUFIBDCQSTCF-UHFFFAOYSA-N 444.597 4.855 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Cl)c1OCC 409211259 IKALBDVSCCMWHH-HMHNVIDESA-N 441.933 4.515 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)o1 409222069 AESAMXARZXIZQY-MTJSOVHGSA-N 447.468 4.872 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 409312578 MITPZWFTRTXELK-UHFFFAOYSA-N 435.387 4.851 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)C2CCCCC2)c(C)c1 409367185 JCGOMQOFYLDGRX-NRFANRHFSA-N 442.625 4.813 0 40 IJAB O=C(O)c1ccccc1C1CCN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)CC1 682185460 BLHZQTXPQVRORI-UHFFFAOYSA-N 449.528 4.904 0 40 IJAB COc1ccc(CN(CCCS(=O)(=O)C(C)(C)C)[C@@H]2CCCC[C@@H]2C)cc1OC 1653913762 HAYAQEHWPNPMJA-AZUAARDMSA-N 425.635 4.688 0 40 IJAB c1cncc(COc2ccccc2CN2CCOC[C@H](Cc3ccc4ccncc4c3)C2)c1 1848352727 GKJFIQNVYQWKGU-XMMPIXPASA-N 439.559 4.900 0 40 IJAB CCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1SC(=S)N1C[C@@H](C)O[C@H](C)C1 717474 WANRXLSBXQMZLB-HTQZYQBOSA-N 443.805 4.705 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3ccco3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 907843 JCLTXNHXKWIOMY-UHFFFAOYSA-N 445.588 4.857 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 2425444 OENCJCDADFKYKD-HXUWFJFHSA-N 432.501 4.933 0 40 IJAB COc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc3c(c2)OCCCO3)c(OCc2ccccc2)c1 2436920 LCZGXRQMRWGKLA-CLJLJLNGSA-N 432.472 4.758 0 40 IJAB CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 3100932 WBEHYWOLRMMKAK-QFIPXVFZSA-N 440.565 4.532 0 40 IJAB O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCC(Cc2ccccc2)CC1 3418369 ATUGIRAIJGQCRI-UHFFFAOYSA-N 438.527 4.578 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 3560517 NAVTYPUYDPJYFQ-OAHLLOKOSA-N 427.957 4.761 0 40 IJAB CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(F)cc4)C2)C3)cc1 4237467 CJRIUVKBFBXIPM-QFBILLFUSA-N 434.536 4.636 0 40 IJAB biogenic,in-vitro O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 8721835 SHWBBULMKCDFKO-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3cccc(C)c3)o2)cc1 9062257 HKXWBJWVOATQGK-UHFFFAOYSA-N 428.448 4.558 0 40 IJAB CCCCC(=O)N[C@@](Nc1nc2ccc(C(C)C)cc2s1)(C(=O)OCC)C(F)(F)F 9090013 WZSMTVPDEFDDAI-LJQANCHMSA-N 445.507 4.960 0 40 IJAB CN([C@@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1cccc(Cl)c1Cl 9219801 UCWQZOKYDDUWML-KRWDZBQOSA-N 444.771 4.790 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2c(C(=O)Nc3ccccc3OC)oc3ccccc23)c1 9413631 GPHCBSLUMPQLJW-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(Cl)cc1 9462092 HARVHFZDLLYYNR-ZDUSSCGKSA-N 433.002 4.888 0 40 IJAB Cc1ccc(-c2n[nH]c(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)cc1 9513948 NSMOZFKDUKUSLS-KRWDZBQOSA-N 449.561 4.905 0 40 IJAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cc(Cl)ccc1Cl 9644793 OBFYSWXXGWXVJN-UHFFFAOYSA-N 439.298 4.672 0 40 IJAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3C2=O)c1 9644877 TWLDFJLYXFMYEQ-UHFFFAOYSA-N 428.532 4.803 0 40 IJAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c2ccccc21 9748400 KNGZRXODNPHRNA-SANMLTNESA-N 441.487 4.571 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)Nc3nnc(-c4ccc(C(C)C)cc4)s3)cnc12 10449092 FNXFMEFVTQWYQA-UHFFFAOYSA-N 447.564 4.766 0 40 IJAB Cc1ccc2nc(NC(=O)CSc3ccc(-c4ccc5c(c4)OCO5)nn3)sc2c1 12140498 LTRAVXXFTHAARW-UHFFFAOYSA-N 436.518 4.521 0 40 IJAB Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)c(C)c1 12342381 VKDUGJXFNQIFII-QFIPXVFZSA-N 447.604 4.528 0 40 IJAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)COc2ccccc2)n(C(C)C)c1C 12389064 YIGMGBRPWJAMRT-UHFFFAOYSA-N 444.528 4.675 0 40 IJAB COc1ccc(OC)c(-c2csc(N(CCCN(C)C)C(=O)c3ccccc3C)n2)c1 12710421 HXTPLROVZRROHK-UHFFFAOYSA-N 439.581 4.734 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1NC(=O)c1occc1COc1ccccc1 12935169 UXAGSJFEOVGVJT-UHFFFAOYSA-N 435.476 4.883 0 40 IJAB O=C(Nc1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 13062823 SVVOQWAMMOLZKP-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Br)o2)cc1 13165056 ZVYJHKPVIYMIDV-LBPRGKRZSA-N 446.326 4.821 0 40 IJAB CSCC[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)Nc1ccc(C(C)C)cc1 13552674 DUVWAKHIWBFFTL-LJQANCHMSA-N 440.569 4.688 0 40 IJAB C[C@H](Sc1nnc2c(n1)[C@]1(C)CC[C@H]2C1(C)C)C(=O)c1ccc(N2CCCC2=O)cc1 13566616 XUSGQEOJMLTRJJ-SIJXKNKUSA-N 436.581 4.537 0 40 IJAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(Cl)c1 13879573 FJBUEDYUEJTCSJ-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1ccc(-c2n[nH]c(SCc3nnc(-c4ccccc4Br)o3)n2)cc1 14166011 YYQCEWSXVIRIJA-UHFFFAOYSA-N 428.315 4.885 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)c(C)c1 14413720 HTLKWHCQEKZXIG-UHFFFAOYSA-N 434.989 4.613 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCCCC2 15946956 BJUSIEMYDJCGNK-UHFFFAOYSA-N 441.597 4.702 0 40 IJAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(NC4CCCCCC4)c(Cl)c1=O)(C3)C2 16383003 XVBRMRRSJYVLDQ-IWENEADUSA-N 433.980 4.802 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CCCN(C(=O)C2CCCCC2)C1 19528464 GMBOWXFIXUKBFG-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB Nc1n[nH]c2nc([C@@H]3CCCCN3C(=O)CCCc3ccc(F)cc3)cc(C(F)(F)F)c12 19743446 CAENVSQYKJCLLE-KRWDZBQOSA-N 449.452 4.775 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 20062666 IOANVHDSTRAAKK-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 20112092 BPFZFOSSQNJBCH-DHLKQENFSA-N 432.545 4.861 0 40 IJAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 20519448 FGIYHNXMIJHZJO-AALWMKDKSA-N 440.568 4.814 0 40 IJAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)C1(S(=O)(=O)c2ccccc2)CCCC1 21493296 GUGOVXAMJSRBAW-UHFFFAOYSA-N 441.549 4.843 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n1 22357412 ZVGXEOQOPSSKKJ-NEPJUHHUSA-N 434.924 4.631 0 40 IJAB Oc1c([C@@H](c2cccc(Br)c2)N2CCCC2)sc2nc(-c3ccco3)nn12 22852010 DNBQJNWYLVLOLK-OAHLLOKOSA-N 445.342 4.704 0 40 IJAB CCOC(=O)c1ccoc1CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1 23483415 BKMQALFEQXZTLJ-ZDUSSCGKSA-N 434.949 4.605 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607689 QNYACZMHRGPLSN-UHFFFAOYSA-N 438.524 4.765 0 40 IJAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2[C@@H]1c1ccccc1F 27991747 QDBAOYDKHNJIEY-QFIPXVFZSA-N 443.906 4.935 0 40 IJAB O=S(=O)(CCSc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(Cl)cc1 29872782 HWPLFQKMYSXXML-UHFFFAOYSA-N 445.349 4.521 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCCCc3nc(-c4cccs4)no3)o2)c1 32745360 YVAIIKFBLNUODX-UHFFFAOYSA-N 430.511 4.590 0 40 IJAB COc1ccc(C)cc1NC(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1 33068041 HKXSNIOENVLASC-UHFFFAOYSA-N 444.491 4.543 0 40 IJAB Cc1ccc(NC(=O)COc2ccccc2-c2noc(COc3ccc(C)cc3)n2)cc1 33324977 CDMGXWOGJPOWIJ-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2cccnc2)c1 35289429 NYYXSKPNQAWASK-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 38830762 MVGUZZWCKMPIMY-XMMPIXPASA-N 440.031 4.854 0 40 IJAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 38854943 CGNQGFRXTBVDBZ-JOCHJYFZSA-N 445.538 4.606 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 44846738 PULJBIWQIYDRBX-GOSISDBHSA-N 438.549 4.686 0 40 IJAB CCOc1ccccc1NC(=O)COc1ccccc1-c1nc(-c2ccc(OC)cc2)no1 46012254 JTLOGLHJJDENEB-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 59475204 JYZRLDCTABQSQP-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CN1c2ccc(Cl)cc2-c2nc(SCc3cc(F)ccc3F)ncc2S1(=O)=O 67260124 ASOUTCLIPHOCLO-UHFFFAOYSA-N 439.896 4.506 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)c1cc2cc(F)ccc2[nH]1 72370285 ZYSSPXBZWOIPNX-INIZCTEOSA-N 435.524 4.729 0 40 IJAB COc1ccc(CN2CCC([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)c(C)c1C 72394593 ZQDWYWIYOUYSPP-OAQYLSRUSA-N 429.630 4.884 0 40 IJAB Cc1c(-c2csc(Nc3ccccc3)n2)sc2[nH]c(=O)n(-c3ccccc3)c(=O)c12 73667228 LBTNWWBMDGGBJD-UHFFFAOYSA-N 432.530 4.916 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1[C@@H](OC(=O)c1ccnc(-n2cccn2)c1)C(F)(F)F 95406412 WYLLYTPIWQNVHJ-HXUWFJFHSA-N 441.413 4.530 0 40 IJAB CC(C)Oc1cccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2nccn2Cc2ccccc2)c1 100150291 HHFQIPUQEODAPK-DQEYMECFSA-N 445.607 4.838 0 40 IJAB C[C@@H](NC(=O)CSc1ccccc1C(=O)NCc1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2 102421994 NKWVOXKKYKIWCH-YLAKUSLOSA-N 428.623 4.711 0 40 IJAB COc1ccc([C@@H]2C3=C(O)C[C@H](/C=C/c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 102712376 UAQNUKKWBAOTLT-MSLBUBIESA-N 428.492 4.906 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1 103717401 PHNSYBJHFFEUMS-QGZVFWFLSA-N 429.358 4.874 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=S)SCC(=O)OC1CCN(C(=O)Nc2ccccc2)CC1 215746704 BIXQYYXESGHWBT-CALCHBBNSA-N 449.642 4.507 0 40 IJAB O=C(NCCCN1CCCc2ccccc21)C1CCN(Cc2cccc(Cl)c2)CC1 219413087 TXQVTRMWAFEAJV-UHFFFAOYSA-N 426.004 4.511 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 222605611 RFKUPHHSTLLMFJ-XXBNENTESA-N 445.003 4.792 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)cc1 222767068 GUTFKZUVAFOOEJ-UHFFFAOYSA-N 444.556 4.903 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223178289 GRMMNWVYWBBMKZ-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223271796 HFQBORVDKASUTD-SFHVURJKSA-N 448.966 4.808 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224022214 ZOWLFEKOGXXDDW-RUZDIDTESA-N 432.539 4.535 0 40 IJAB CN(Cc1cccc(Cl)c1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224489225 AMMKFMGGAGNKRV-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1COC(C)C 224715950 ZAHNLFIWKYUPGC-UHFFFAOYSA-N 439.293 4.867 0 40 IJAB Cc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994305 NZMPYIPKCSAFSJ-UHFFFAOYSA-N 434.565 4.612 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 253498754 PZNPHSFXILSZTM-WJUHRNMSSA-N 432.645 4.765 0 40 IJAB biogenic O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2cccc(F)c2)C1)N1CCCCC1 257278789 ODRHCBLPCAIIOD-SANMLTNESA-N 438.543 4.530 0 40 IJAB COc1cccc(Cc2ccc(C3CCN(C(=O)CCN4CCC[C@@H](C)C4)CC3)nc2)c1 257296878 REUDORLCZMKHMA-OAQYLSRUSA-N 435.612 4.509 0 40 IJAB Cc1ccc(-c2ccc(OC(=O)c3ccccc3I)nn2)cc1C 408527579 GHVKDCNHUXAXSG-UHFFFAOYSA-N 430.245 4.584 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 408655419 CXZVLSZECDKXDN-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB O=C1NC[C@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1cccc(F)c1)C2 643589136 OCQTYEMLBMIEGB-SANMLTNESA-N 438.543 4.821 0 40 IJAB COc1cc(OC)cc(-c2nnc(N(C)Cc3c(C)noc3C)n2C[C@H]2CCC[C@@H]2C)c1 1504118719 FQYNKHFQVHYBLQ-MAUKXSAKSA-N 439.560 4.640 0 40 IJAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(C)c1 976968 LUKCIQSAFOHUOH-UHFFFAOYSA-N 449.502 4.968 0 40 IJAB COc1cc(CNC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc(OC)c1 1247055 KGCDFTXTJURRHA-UHFFFAOYSA-N 425.535 4.554 0 40 IJAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 1325907 GRYRZESPVCYVGI-QHCPKHFHSA-N 448.636 4.828 0 40 IJAB COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCN(c3ccccc3OC)CC2)n1 2237439 VAACNUHBNNORND-UHFFFAOYSA-N 444.457 4.506 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1C[C@@H]1CCCO1 2402220 JQEWUWOAXKKJFY-HNAYVOBHSA-N 430.287 4.824 0 40 IJAB Cn1c(COc2ccc(Cl)cc2Cl)c(Br)c(=O)n1-c1ccccc1 2549920 HZPHIJFHFSPOJQ-UHFFFAOYSA-N 428.113 4.824 0 40 IJAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccnc1 2619346 RQTYJAFEAWTCMG-XLIONFOSSA-N 433.581 4.773 0 40 IJAB Cn1c(SCC(=O)Nc2ccc3ccccc3c2)nc2sc3c(c2c1=O)CCCC3 2635158 WBFNSLIRADAUND-UHFFFAOYSA-N 435.574 4.758 0 40 IJAB CCOCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2ccccc2c1=O 2635432 ZUUWVUWWMSOTLA-UHFFFAOYSA-N 439.581 4.677 0 40 IJAB COc1ccc(CCNCc2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1OC 8493596 FMHRHNDYQPHHQD-UHFFFAOYSA-N 425.500 4.763 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 8589618 KHSQBTPIASPIIU-UHFFFAOYSA-N 449.576 4.587 0 40 IJAB O=C([C@H]1COc2ccccc2O1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1 8601577 OUJAOLQKWQJEHV-GOSISDBHSA-N 437.908 4.718 0 40 IJAB Cc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1 8671668 FCPILGUUNQWDPT-UHFFFAOYSA-N 433.943 4.770 0 40 IJAB CN(C(=O)c1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1)C1CCCCC1 8722823 SLOXORJQRDVOQQ-UHFFFAOYSA-N 444.000 4.800 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)cc2C)cc1OCC 8868465 NHNLFUJFZOHKBN-UHFFFAOYSA-N 431.876 4.513 0 40 IJAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1ccc(S(=O)(=O)C(F)F)cc1 8877466 IJQDRKWQQOVADB-UHFFFAOYSA-N 442.896 4.641 0 40 IJAB COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSCc2ccco2)c1OC 9444049 HWJUUBZTMLKZPM-SFHVURJKSA-N 442.562 4.969 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CCC(=O)NCc3ccc(OC)cc3)ccc21 9510837 WGDAWLAJMLGTOA-UHFFFAOYSA-N 429.520 4.858 0 40 IJAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1 9846538 IFDSZIDHQWGNEF-JOCHJYFZSA-N 437.540 4.606 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@H]1CCSc2ccccc21 9882592 YOYCUWHROJDPGT-FQEVSTJZSA-N 430.529 4.569 0 40 IJAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 9904069 VJDZSMJFADMDBS-UHFFFAOYSA-N 426.563 4.668 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)c1 11614733 UVVCICSFQCKEJL-DEOSSOPVSA-N 448.563 4.777 0 40 IJAB COc1ccc(CCNC(=O)c2cnc3c(c(C)nn3-c3ccc(F)cc3)c2Cl)cc1 11665721 JYYAALIRVHXTKO-UHFFFAOYSA-N 438.890 4.503 0 40 IJAB Cc1ccc(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1C 11758702 YMZGRFHQIDZXMP-UHFFFAOYSA-N 440.512 4.967 0 40 IJAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCc5[nH]c6ccccc6c5C4)cc3C2=O)c1 11974228 LLDFYGAKRFRGIH-UHFFFAOYSA-N 449.510 4.784 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC(c3nc4ccc(F)cn4c3NC(C)(C)C)CC2)s1 12087509 XVYPKPFSRHSRLP-UHFFFAOYSA-N 443.592 4.706 0 40 IJAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCS[C@@H]1c1ccccc1F 12568034 MZJKOLBERRIXIO-OAQYLSRUSA-N 440.569 4.650 0 40 IJAB O=C(CN[C@H](c1ccccc1)c1cccs1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12779155 OZRICXGRZNWFJI-CJFMBICVSA-N 434.561 4.562 0 40 IJAB CCCCCN1CC(=O)N2C[C@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12873584 FXQZJMIAWYHQRM-DFHRPNOPSA-N 443.591 4.952 0 40 IJAB biogenic CCCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1 13503270 WSGSNBLQSKXVDQ-UHFFFAOYSA-N 443.598 4.886 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)CCC(=O)c2ccc(Br)cc2)c1 14119288 RPJFRQZVCBVFAN-UHFFFAOYSA-N 431.330 4.533 0 40 IJAB Cc1ccccc1CC(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 19237052 TVJKMUREYSHFSH-SLFFLAALSA-N 444.570 4.961 0 40 IJAB O=C(c1cccnc1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373135 XLGYZFZUGONWIP-NRFANRHFSA-N 436.519 4.697 0 40 IJAB Cc1nc([C@@]2(O)CCCN(CCc3ccccc3)CC2)sc1CCOc1ccccc1 19738737 AVQSDBIRBJCDLB-AREMUKBSSA-N 436.621 4.989 0 40 IJAB CCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccccc1 19898557 PYXVDZNMIADNMB-FCQUAONHSA-N 429.611 4.890 0 40 IJAB Cc1ccc([C@H](NS(=O)(=O)Cc2ccc(Br)cc2)c2ccccc2)cc1 20111988 VHFVIUHSOSPVPZ-OAQYLSRUSA-N 430.367 4.967 0 40 IJAB CCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1 22111818 BPYWWGQOAVUWKM-UHFFFAOYSA-N 425.341 4.969 0 40 IJAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2c([nH]c3ccccc32)c1=O 22627921 CHXBIEWLUNITOE-UHFFFAOYSA-N 428.517 4.782 0 40 IJAB Cc1c(C(=O)Nc2cc3c(cc2Br)OCCO3)cnn1-c1cccc(Cl)c1 24785774 SAXVSJNFRAFZTI-UHFFFAOYSA-N 448.704 4.620 0 40 IJAB CC(C)c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 27015662 GUXHSSDEXOEKQB-SQGPQFPESA-N 440.849 4.567 0 40 IJAB CCOC(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)C1 28287205 ABUDCZKYIXYLHE-LJQANCHMSA-N 428.492 4.731 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 30853893 BYQOWNHIWTVDLY-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccc(-c2nc3cnccc3o2)cc1 32101244 AHUJCNYUIDQWCR-UHFFFAOYSA-N 428.275 4.892 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1Cl 32604900 IHHJSGASQUPUDM-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cs1 32838906 PQNWJKDZXXTLLH-UHFFFAOYSA-N 448.466 4.937 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(OC)cc3)cnc2c1-c1cccc(Cl)c1 38829815 MUDKSJXVLVUHJR-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)C2)cc1 40082848 WMIISXHXRBJACU-QFIPXVFZSA-N 429.564 4.735 0 40 IJAB COc1ccc2nc(NC(=O)c3cc(=O)c(OCc4ccc(Cl)cc4)co3)sc2c1 40286550 MMDFGJWAMDVENK-UHFFFAOYSA-N 442.880 4.743 0 40 IJAB CCCOc1ccc(C(=O)Nc2cc(-c3ccc(OC)cc3)nn2-c2ccccn2)cc1 41156026 OQPNUUVLYLXYAW-UHFFFAOYSA-N 428.492 4.984 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1 44790254 WGGIWRGLMHWWMY-NRFANRHFSA-N 444.597 4.582 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(F)cc1F 57425436 OWMWKWUBPDSWDF-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB CC(C)C(=O)N1CCC[C@H]1C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 58009522 ILBGOULBMPQGSU-HNNXBMFYSA-N 426.369 4.626 0 40 IJAB CCN(Cc1cccc(F)c1)C(=O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1 58061936 XLXSDCOTLHQNBS-UHFFFAOYSA-N 437.496 4.610 0 40 IJAB Cc1cc(NC(=O)c2ccccc2Br)cc(C)c1I 59294535 HEUTVRNJUIPJPD-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB Cc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccccc2OCc2ccccc2)no1 64999183 ROJCQKRFDMSGKQ-UHFFFAOYSA-N 427.460 4.550 0 40 IJAB COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3cc(Cl)ccc3F)oc12 67299135 JVJAUSOVFYQNNV-ROMGYVFFSA-N 426.831 4.989 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)CC2)cc1 71861949 FBHKSVHADOYOEF-IBGZPJMESA-N 442.625 4.571 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1C(=O)c1cnc2ccccc2n1 71877801 UKVFHMQYZFUHKF-IBGZPJMESA-N 429.307 4.570 0 40 IJAB C[C@@H](CCN1CCC([C@H](NC(=O)c2ccccn2)c2nccs2)CC1)c1ccccc1 72394626 VENJJJQIGZJTKF-CVDCTZTESA-N 434.609 4.915 0 40 IJAB COc1ccc([C@H]2c3cnn(C(C)(C)C)c3NC3=NC(=O)N(c4ccc(F)cc4)[C@H]32)cc1 78546677 FVQVAWZSAUIDSB-PMACEKPBSA-N 433.487 4.751 0 40 IJAB O=C(NCCn1nc(-c2ccncc2)cc1C1CC1)NC(c1ccccc1)c1ccccc1 96121691 PCZWQXUWOFKART-UHFFFAOYSA-N 437.547 4.911 0 40 IJAB CCSc1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 219636083 VRENAVJELDIAMP-UHFFFAOYSA-N 426.991 4.637 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cc(C)ccc1C)S(C)(=O)=O 220533701 IBZJURWXPYYYBK-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 223040529 AQHRVZAOHWHWHJ-IBGZPJMESA-N 430.589 4.701 0 40 IJAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCCN(Cc4ccccc4Cl)C3)s2)cc1 223105915 MAGDOVAFQHGYLQ-KRWDZBQOSA-N 442.972 4.718 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1C 223423607 BMDLYEGAWUPMQB-OAHLLOKOSA-N 443.396 4.562 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1C 223780041 KJFQSKOALQJFPX-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)cc1 223996879 AVNOHTPXPDXYJH-UHFFFAOYSA-N 434.489 4.740 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)oc1ccccc12 224098153 WSRJHBCQASKXJT-UHFFFAOYSA-N 434.517 4.931 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 224213185 MJOPVFQOJFZCMO-UHFFFAOYSA-N 436.577 4.791 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)nc1 224391584 YSKMZEBWTIWXHB-DHIUTWEWSA-N 429.524 4.892 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224999607 RNFJLJKGMYQUPF-OALUTQOASA-N 430.976 4.668 0 40 IJAB COc1ccc(CCC(=O)N2CC[C@H](c3cc(Nc4ccc(F)cn4)cc(C)n3)C2)cc1 257230035 GAMOLFOODZXYRK-IBGZPJMESA-N 434.515 4.625 0 40 IJAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccccc2)C1)N1CCCCC1 257238387 HKTIRLUEWCVXCO-SANMLTNESA-N 438.543 4.530 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccccc3F)C2)nc(C)c1CC(=O)NC1CCCCC1 257335367 YJWOFCMATKWGHW-OAQYLSRUSA-N 438.591 4.604 0 40 IJAB O=C(NC1CCCCCCC1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408584377 OWRBAGNXNFLXSM-HNNXBMFYSA-N 447.428 4.623 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408588235 DACZNHPDUKSNLM-FQEVSTJZSA-N 449.359 4.522 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1C1CCCCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408660504 QFECYHSCGNXNNF-CSKPTYFESA-N 426.343 4.912 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]12 408684740 NXEAIXKJIJGQEA-XMCHAPAWSA-N 443.330 4.748 0 40 IJAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCC[C@@H]2C)cc1C 409199470 DORMWAJBNOIRGO-FQEVSTJZSA-N 434.609 4.968 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3[C@@H](C)Cc4cc(F)ccc4[C@H]3C)o2)cc1 538795305 UGRDEOJNPVRMGZ-UONOGXRCSA-N 427.501 4.511 0 40 IJAB O=c1oc2c(Cc3coc4ccc(Cl)cc4c3=O)c(O)ccc2cc1-c1ccccn1 585152525 XVBXDIDGJYFGPY-UHFFFAOYSA-N 431.831 4.911 0 40 IJAB CSc1ncc(C(=O)Nc2nc3ccc(C(C)=O)cc3s2)n1-c1ccc(F)cc1 1269617674 NURKPNJEDKEZCD-UHFFFAOYSA-N 426.498 4.798 0 40 IJAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(-c2ccccc2)cc1 712395 UMCMGPIBAHSHGL-FQEVSTJZSA-N 433.891 4.786 0 40 IJAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Cl 797559 PEAOGKGEFPZDMJ-UHFFFAOYSA-N 436.368 4.948 0 40 IJAB O=C(COC(=O)c1ccc(Cn2nnc3ccccc32)cc1)c1ccc(Cl)c(Cl)c1 992833 YZMSAPMQNFSVBG-UHFFFAOYSA-N 440.286 4.826 0 40 IJAB Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)c1cccnc1 1359502 ZQNNNCYPEWBUBZ-UHFFFAOYSA-N 425.532 4.733 0 40 IJAB CCOc1ccc(-c2csc3ncn(CC(=O)N4CCCc5ccccc54)c(=O)c23)cc1 1971005 WCFCJZJCLVSXFM-UHFFFAOYSA-N 445.544 4.503 0 40 IJAB COc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1COc1ccccc1F 2233390 OCYXTVCBFCGODC-ZHZULCJRSA-N 434.492 4.676 0 40 IJAB Clc1cnn(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)c1 2731137 JGWNAXUQLLOPSN-UHFFFAOYSA-N 440.747 4.732 0 40 IJAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccc(SC(F)F)cc1 3248935 STYJTKDTXRLCJX-UHFFFAOYSA-N 446.431 4.642 0 40 IJAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1F 3349705 JBMYMVXLYOSYJA-UHFFFAOYSA-N 433.277 4.574 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N(C)c2ccccc2)nnc1-c1cccnc1 3362733 DSFUVESODSVCIP-GOSISDBHSA-N 429.549 4.781 0 40 IJAB C[C@H]1CCc2c(sc3nc(COC(=O)C(C)(C)Oc4ccc(Cl)cc4)[nH]c(=O)c23)C1 3371263 FEDGJAPIXOASEK-LBPRGKRZSA-N 446.956 4.664 0 40 IJAB CC(C)(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 3387105 UOWPOJYKDQXBTE-UHFFFAOYSA-N 434.561 4.988 0 40 IJAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1Cc1ccccc1)N(C)C 3553121 GJLSVQLJIWOHNJ-NRFANRHFSA-N 437.613 4.687 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1 3630455 FZOOKKSJSICZFK-UHFFFAOYSA-N 435.936 4.691 0 40 IJAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)CCCC4)c3ccccc32)cc1 4555144 YIZQBSMCDCJFPP-NDEPHWFRSA-N 425.528 4.881 0 40 IJAB O=c1/c(=C\c2ccc(F)cc2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 8636999 POAXYJYOLQMNQN-YJADQXIJSA-N 444.556 4.519 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C)nnc1-c1cccnc1 8809057 UQSXXOFVFYMGAT-UHFFFAOYSA-N 445.548 4.767 0 40 IJAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC 8834371 RVVOBUDLGGDVSS-VWLOTQADSA-N 433.504 4.509 0 40 IJAB COc1ccc(C)cc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8852102 WKKFYHQPFOGBEW-UHFFFAOYSA-N 445.541 4.511 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1cc(F)ccc1F 8898757 LYEBXCQAWAPZKZ-UHFFFAOYSA-N 425.464 4.770 0 40 IJAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3nnc(C4CC4)s3)[C@@H]2c2cccs2)cc1 9125629 NBLUEIZKDZHCFX-VQIMIIECSA-N 438.578 4.908 0 40 IJAB O=c1cc(CSc2nnc(-c3sc4ccccc4c3Cl)o2)nc2sccn12 9284441 GSWHXMGKBFCFMK-UHFFFAOYSA-N 432.939 4.966 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1C 9535791 YFHQIBOLACZODW-LJQANCHMSA-N 440.544 4.611 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(C)c1 9569253 OUFLFRHGSVKZSB-UHFFFAOYSA-N 426.563 4.759 0 40 IJAB CCN1CCc2c(sc(NC(=O)c3ccccc3Oc3ccccc3)c2C(=O)OC)C1 11882581 QEPJOTWZPDGSLF-UHFFFAOYSA-N 436.533 4.957 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3sc(-c4ccsc4)nc3C)n2)o1 12053767 FDZDITYZFZCTEH-UHFFFAOYSA-N 444.563 4.785 0 40 IJAB O=C(NCCc1ccncc1)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1 12231723 JEKCKTFUQTZBOZ-UHFFFAOYSA-N 436.502 4.725 0 40 IJAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1cc(F)ccc1F 12414530 PRHINNGBYHBOEZ-UHFFFAOYSA-N 443.812 4.773 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12637272 HVSPQGRWJBMTJX-OAQYLSRUSA-N 438.553 4.503 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)Cc1csc(-c2ccsc2)n1 12766260 RGKRHJFEHIFVQM-UHFFFAOYSA-N 433.986 4.863 0 40 IJAB CSc1ncccc1C(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 12772908 DLLNNUIKDAUYGM-UHFFFAOYSA-N 431.561 4.523 0 40 IJAB COc1cc(CNC(=O)CSc2ncccc2Cl)ccc1OCc1ccccc1 12790638 DODKNRFVAPATFO-UHFFFAOYSA-N 428.941 4.731 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2ccccc2C(=O)c2cccs2)N2CCCC2)cc1 12819685 LJNVGWXXZMZXDQ-JOCHJYFZSA-N 434.561 4.555 0 40 IJAB O=C(COc1ccc(I)cc1)N[C@H](c1ccccc1)c1cccs1 12870143 DUWPGWAXPYRQBL-LJQANCHMSA-N 449.313 4.637 0 40 IJAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(Br)cc4)n3)ccc2N1 12939262 YRMQMMIXRBJVBN-UHFFFAOYSA-N 428.311 4.710 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cc(C)ccc1C)CC2 12978557 CNHXNSQNZNZJGO-MHZLTWQESA-N 430.548 4.907 0 40 IJAB O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(N2CCCCC2)cc1 13117231 VYBOQONDBOGEES-UHFFFAOYSA-N 442.563 4.658 0 40 IJAB O=C(NCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 13370214 MQRJMTHPZAVVSB-RCCKNPSSSA-N 435.321 4.536 0 40 IJAB COc1cc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc(OC)c1OC 16195274 BCASJWBUDOAGFE-UHFFFAOYSA-N 445.947 4.591 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1 18083870 AWRAFJKSSSNNML-GOSISDBHSA-N 427.504 4.557 0 40 IJAB Cc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 18256521 GBHCHIQUVULVOR-LBPRGKRZSA-N 442.821 4.596 0 40 IJAB Cc1nc([C@H]2CCN(C3CCCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1F 19696167 CRJRWNQKXGZYRW-FQEVSTJZSA-N 436.575 4.568 0 40 IJAB Cc1nn(-c2ccccn2)c2nc([C@H]3CCCN3C(=O)CCCc3ccc(F)cc3)ccc12 19742430 JZXZOTYDSBHKNF-HSZRJFAPSA-N 443.526 4.949 0 40 IJAB Cc1nc([C@H]2CCN(Cc3ccc(OC(C)C)cc3)C2)ncc1C(=O)Nc1ccccc1F 19758027 DHLNOWXSJPQSLI-FQEVSTJZSA-N 448.542 4.953 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)ccc1-c1ccc(CO)o1 20152338 JBTKDXJUNNSJQY-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 22274185 JOVINYGTSMCSPI-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB O=C(c1cccs1)N1CCN(C(=O)c2oc3ccccc3c2COc2ccccc2)CC1 25269634 ZEFCBUAEOGYSPH-UHFFFAOYSA-N 446.528 4.672 0 40 IJAB CN(C)[C@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccc(C(C)(C)C)cc1 28289723 KTNHDXXUAJULNW-LJQANCHMSA-N 426.944 4.777 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(Br)s2)c1[C@@H]1C(=O)Nc2ccccc21 32072987 WOTQZKAWTDXARQ-OAHLLOKOSA-N 431.311 4.685 0 40 IJAB C[C@H]1CCN(C(=O)c2ccc(CS(C)(=O)=O)cc2)c2cc(C(F)(F)F)ccc2S1 32933473 LAXFJMAKUHEBKY-ZDUSSCGKSA-N 443.512 4.781 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3ccccc3OC(F)F)cc2)c1 32969023 CCXMLBXQBWOQTG-UHFFFAOYSA-N 447.459 4.925 0 40 IJAB COc1ccc(C)cc1CN1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 35360902 LOIOGLKPSFDZTF-OFNKIYASSA-N 435.593 4.843 0 40 IJAB COc1ccc(NC(=O)/C=C/c2ccccc2OC(F)F)cc1OCc1ccncc1 36759363 HZWHBXZIPZPBTK-RMKNXTFCSA-N 426.419 4.923 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nnc1-c1cccnc1 36802416 VLDMGPQTQANIPE-SCTDSRPQSA-N 435.597 4.623 0 40 IJAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 44851451 GTCADRDPENHVIM-UHFFFAOYSA-N 432.967 4.839 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc2ccccc2n1 48234638 NYGOXIIOTCWZMG-UHFFFAOYSA-N 438.409 4.878 0 40 IJAB O=C(/C=C/c1ccccc1)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316472 VNHONKLOQURPQE-AWNIVKPZSA-N 441.350 4.913 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1cc(F)ccc1Cl 57487366 DYQJDNNQWAZFET-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB COc1ccc(-n2nc(-c3nc(-c4ccc(SC)cc4)no3)c3ccccc3c2=O)cc1 64949683 OLOVSQXXIRVCTN-UHFFFAOYSA-N 442.500 4.833 0 40 IJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccn(C)n1 69928939 OEGLMAGEXLFNKK-ZIFCJYIRSA-N 429.586 4.769 0 40 IJAB O=C(COc1ccccc1)Nc1cccc(N(CC2CC2)C(=O)COc2ccccc2)c1 72300879 NJMMPRIKJUTAMM-UHFFFAOYSA-N 430.504 4.526 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1 72372738 KAICQRNUIWSZPZ-FQEVSTJZSA-N 434.544 4.640 0 40 IJAB Cc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(Cc3ccccc3)C23CCCC3)s1 72401255 HIBFGEFWHAMWGJ-HXUWFJFHSA-N 432.549 4.538 0 40 IJAB CN(C)CCN(Cc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1F 78698486 LMKKXDNZPIIFNM-UHFFFAOYSA-N 428.733 4.837 0 40 IJAB CCc1cc(=O)c2cc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)ccc2[nH]1 95465053 CQGJDSOUUDMMBT-VWLOTQADSA-N 438.483 4.797 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220372903 AMLAVBFKGWBJJE-CQSZACIVSA-N 426.991 4.554 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1SC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220735573 VIUAWVOGNLHRFA-KRWDZBQOSA-N 426.991 4.554 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 222500349 UZSANFSELQVUOP-AVRDEDQJSA-N 428.598 4.509 0 40 IJAB CCOc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1 222694162 HNBNMMVPTCUJBW-NKFKGCMQSA-N 434.561 4.667 0 40 IJAB CCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222868868 SPGPCCKJTMIJFK-OAQYLSRUSA-N 445.401 4.571 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223287402 NLZCSNGGIMALJO-FGZHOGPDSA-N 441.000 4.838 0 40 IJAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)Cc1ccc(Cl)cc1 223629760 SNOKYMQHPPJTAN-UHFFFAOYSA-N 433.961 4.649 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(OC(C)C)c3)c2)cc1 224044161 OIGODJNKTMOUBZ-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)cc1C 224417071 PISPBIVSBBAMOE-FQEVSTJZSA-N 436.577 4.615 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 224602218 GYGZERXJMYKERM-QHCPKHFHSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225215912 PGHZFTZXXQBYRI-LJQANCHMSA-N 437.367 4.706 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225451585 SRWYFWXWCPWFOV-QHCPKHFHSA-N 438.612 4.739 0 40 IJAB O=c1c(=Cc2ccc(-c3ccc(Cl)cc3)o2)sc2nc(-c3cccc(Cl)c3)nn12 254705517 JQDQFIREYAGEOE-UHFFFAOYSA-N 440.311 4.933 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1 257203100 AOSCZHVVRCWFFG-AREMUKBSSA-N 444.554 4.780 0 40 IJAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(Br)c(C)c2)CC1=O 408646120 VOIMGSHEKSIQPG-QGZVFWFLSA-N 429.358 4.874 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@@H]2C1 408673205 QEJLOJFHMVZIAH-IJEWVQPXSA-N 430.426 4.883 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O 408673596 UBATUBMAUFBSFQ-UNEWFSDZSA-N 426.900 4.527 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409004771 RAELOJAUEJSQLD-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)ccc1OCc1cccc(Cl)c1 409047980 NWJZCOPOZHSTTA-PDGQHHTCSA-N 430.957 4.737 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409235682 CVNVQSGGHUGCKU-GZTJUZNOSA-N 449.732 4.984 0 40 IJAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 409351226 ZPATWGXQEPUFPV-UHFFFAOYSA-N 446.370 4.635 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(C)c2)cc1 409376770 CUVSLRLZPTVWIL-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@H](COc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 585266580 HZLJEJVZRSNYSW-ZDUSSCGKSA-N 427.423 4.781 0 40 IJAB CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)CCc1ccnn1C 643581992 HGNDIPZHXULPFW-DEOSSOPVSA-N 446.595 4.801 0 40 IJAB COc1ccc(Br)cc1[C@H]1Nc2ccccc2-c2nnc(SC)nc2O1 816767 BXOJZPFSNVHJHH-INIZCTEOSA-N 431.315 4.535 0 40 IJAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)cc1 866449 QIIVTBLBMPRMGE-MSOLQXFVSA-N 432.402 4.510 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)cc1 888264 LUIZOPOMCLXDGH-UHFFFAOYSA-N 444.560 4.906 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C 892279 AXGCPRVLDAGTPW-UHFFFAOYSA-N 444.004 4.936 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)c1 1265729 YDIXBNHICKFESK-UHFFFAOYSA-N 437.952 4.956 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 1374136 JKAGPOCFIFNQKH-JOCHJYFZSA-N 436.604 4.864 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccccc1 2149603 KKIINULLBYYNGX-FTJBHMTQSA-N 449.554 4.638 0 40 IJAB biogenic CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1 2654525 XYXZXWWGRLMSSX-UHFFFAOYSA-N 428.517 4.868 0 40 IJAB Cc1cnn([C@@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)c1 2731570 AVXSLEBQKCMANB-LBPRGKRZSA-N 434.356 4.948 0 40 IJAB O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCc2ccccc21 3212085 XPEUZASHDZKQMO-UHFFFAOYSA-N 446.450 4.709 0 40 IJAB COc1cc(CCC(=O)N(C2=N[C@@H](C)CS2)c2ccc(Cl)cc2)cc(OC)c1OC 3306072 IVHQRRBJCYAZDC-AWEZNQCLSA-N 448.972 4.823 0 40 IJAB CC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O 5724344 JXCUGZQWESOSDR-JCMHNJIXSA-N 440.890 4.655 0 40 IJAB O=C(Nc1ccccc1)c1ccc(CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)cc1 8719392 OFGFLGMTRTWYQG-HHHXNRCGSA-N 439.515 4.613 0 40 IJAB COc1ccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9243803 HZFACFFPPMXGMJ-JOCHJYFZSA-N 426.472 4.559 0 40 IJAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)c1c[nH]c2ccccc12 9245377 NUVSZWOHTZXNRV-GOSISDBHSA-N 445.592 4.767 0 40 IJAB COc1ccc(OCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 9292391 UTZJCXLJSKHEAF-UHFFFAOYSA-N 430.504 4.940 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1 9307415 AWCDSTNPTDTIED-UHFFFAOYSA-N 434.521 4.716 0 40 IJAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C2)cc1OC 9369706 MKMNLSPPVYSFJV-QFIPXVFZSA-N 436.533 4.552 0 40 IJAB CCOc1ccc(Oc2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 9440698 RXFKDIGPIYTPEX-UHFFFAOYSA-N 426.494 4.637 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 9670903 ZKXWGJRSZACSNF-UHFFFAOYSA-N 442.850 4.679 0 40 IJAB Cc1cccc(N(Cc2ccccc2)C(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)c1 9713711 JWMKTKQOAPBGIF-UHFFFAOYSA-N 441.575 4.879 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N(C)Cc1ccc2c(c1)OCO2 9767444 DTMHLMDUMVOPCF-UHFFFAOYSA-N 441.487 4.549 0 40 IJAB Cc1nc(COc2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cs1 9782357 NJUBHPSNIOMESL-OAQYLSRUSA-N 436.533 4.779 0 40 IJAB COc1ccc(-c2c(C)nn3c(=O)c(Cc4ccc(Br)cc4)c(C)[nH]c23)cc1 9935388 ANEJQEDTCKDUCD-UHFFFAOYSA-N 438.325 4.668 0 40 IJAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 10014399 XDHHBPNLCIGJCH-SECBINFHSA-N 430.839 4.867 0 40 IJAB COc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)Cc3ccc(F)cc3)nc12 10381616 VAVVSJXJPBPOAT-UHFFFAOYSA-N 438.528 4.615 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(C)c1 12636922 ZTSUJYGJLULTAU-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB O=c1[nH]c(CSc2nnnn2C2CCCC2)nc2scc(-c3ccccc3Cl)c12 12678636 DRBZZLUOWQMNEL-UHFFFAOYSA-N 444.973 4.699 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)N(C)CC(=O)Nc3cccc(C)c3C)cc2)cs1 12734607 QWERQKDTCWJIKK-UHFFFAOYSA-N 436.581 4.558 0 40 IJAB O=C(Cc1csc(-c2ccsc2)n1)Nc1ccccc1I 12748402 DWHSZNSFUFBXFP-UHFFFAOYSA-N 426.304 4.657 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 12920726 AENSSXKVMFREAY-HXUWFJFHSA-N 435.351 4.876 0 40 IJAB CCOc1cc(/C=C/C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc(Cl)c1OC 13075413 LJUHYWWRVLBIFL-YKXBDCQTSA-N 425.916 4.824 0 40 IJAB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N[C@@H]1CCCc2ccccc21 13127215 JJIFQHJUYCVPLA-GOSISDBHSA-N 435.574 4.689 0 40 IJAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1ccc2c(c1)CCC2 15127669 AJYXVHZURKQXKS-UHFFFAOYSA-N 446.620 4.776 0 40 IJAB CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 16180339 XUPMUUWYINMNCF-UHFFFAOYSA-N 429.004 4.867 0 40 IJAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C)c3)no2)cc1 16846519 OLNZUEWMDCIGNO-UHFFFAOYSA-N 441.534 4.607 0 40 IJAB CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 17353814 DJVKHGGGJZLGII-XDZXDJIYSA-N 434.532 4.745 0 40 IJAB CCOc1ccc(CN[C@@H]2CCCN(C(=O)C3CC3)[C@H]2c2ccc(C)s2)cc1OC 19519853 QVTLTIQVWMJFMW-AUSIDOKSSA-N 428.598 4.696 0 40 IJAB Cc1nc([C@@H]2CCCCN2Cc2cnn(C)c2C)nc2c1CCCN2CCc1ccccc1 19706112 JZTBVJKGMCWKEQ-VWLOTQADSA-N 444.627 4.549 0 40 IJAB Cc1ccc([C@H](NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)c2ccccc2)cc1 20035468 PEQVZWVAJMTVQT-OAQYLSRUSA-N 428.941 4.539 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3cc(C)ccc3C)cc2)cc1 20462330 YQFIHCDPUPMLDD-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CC(C)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21762838 NQTSVDNRSJUSLU-UHFFFAOYSA-N 449.473 4.622 0 40 IJAB Cc1ccc(-c2nc(CN3CCN(CC(=O)Nc4ccccc4Cl)CC3)cs2)cc1 22931093 RYFNLXDUGSOQLE-UHFFFAOYSA-N 441.000 4.528 0 40 IJAB COC(=O)c1ccoc1CSc1nnc(COc2ccccc2F)n1-c1ccccc1 23355191 SOXQRPWOKXOFEY-UHFFFAOYSA-N 439.468 4.657 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)[C@H]2OCCc3ccccc32)cc1 27240810 MGKGYWJTAKZOHO-CLOONOSVSA-N 428.532 4.690 0 40 IJAB CC(=O)Nc1ccc(OC[C@H](O)COc2cc3sc(C)nc3c3sccc23)cc1 30531520 VGKVLFZUAHBMJA-HNNXBMFYSA-N 428.535 4.597 0 40 IJAB CCN(CC)c1ccc2c(c1)Oc1cc(O)c(C(=O)O)cc1[C@]21OC(=O)c2ccccc21 31361971 LJYFQGHCZXNILU-RUZDIDTESA-N 431.444 4.505 0 40 IJAB in-vitro Cc1ccc(-c2csc(-n3c(NC(=O)c4cc(=O)c5ccccc5o4)cnc3C)n2)cc1 32616157 MVFUYMJLTPVXEN-UHFFFAOYSA-N 442.500 4.971 0 40 IJAB COc1cccc(/C=C2\SC(=O)N(CNc3ccc(Br)cc3C)C2=O)c1 33322297 UKNOOQNCDAAQHD-YVLHZVERSA-N 433.327 4.872 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccccc1C 38756155 DUZYLXDWXCBGIC-RUZDIDTESA-N 448.588 4.607 0 40 IJAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1C(=O)NC1CCCCCC1 48991320 ILYSNLHXQBLJSI-UHFFFAOYSA-N 426.991 4.679 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c(C)c1 57428736 HTXDBQFBCOWGEJ-UHFFFAOYSA-N 429.564 4.643 0 40 IJAB COc1ccc(OC)c(C(=O)CSc2ccc(-c3cccc(Br)c3)nn2)c1 57486353 NQONVCOCOGECLG-UHFFFAOYSA-N 445.338 4.898 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 71861800 OYDQYCLFUJCHDP-GUWJCNJBSA-N 442.534 4.983 0 40 IJAB Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCCN(C(=O)c3ccccc3)C2)n1 72345916 PECKYNNNBAXRLX-KRWDZBQOSA-N 426.442 4.764 0 40 IJAB COC(=O)C[C@H](c1ccc2ncccc2c1)c1oc(CSc2ccccc2)cc(=O)c1O 95473944 BKJIUWRFJZCQAD-HXUWFJFHSA-N 447.512 4.881 0 40 IJAB CC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)c3c2CCCC3)cc1 96121557 GPWSOJBJBCWYGB-UHFFFAOYSA-N 425.520 4.640 0 40 IJAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCCc5cccnc5)cc34)co2)c1 96154343 XJDISMVLMSGQQY-UHFFFAOYSA-N 440.459 4.526 0 40 IJAB O=S(=O)(c1ccccc1)N1N=C(c2ccco2)C[C@@H]1c1cccc(Br)c1 97104883 ILYGWZHXOMNZFS-GOSISDBHSA-N 431.311 4.582 0 40 IJAB COc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3Cc2c(C(F)(F)F)[nH]c3ncccc23)cc1 100736067 USFXCQGKFCHWTM-HOTGVXAUSA-N 431.458 4.605 0 40 IJAB CCOc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 100743623 VYSHYNMJHUOQEW-OYRHEFFESA-N 448.567 4.780 0 40 IJAB CC(=O)c1ccc([C@@H]2C[C@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)cc1 103081986 TYYDBWHWRWDCEA-JDCPMNFLSA-N 438.321 4.581 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2cccc(C)c2)cc1OC 108225047 XQYWKGKMNRBOBA-UHFFFAOYSA-N 425.266 4.649 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1SC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220717786 JHLSUFWEDDIRFP-INIZCTEOSA-N 426.991 4.554 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222628595 IABGMNSLDLILNZ-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223202666 RFPZDQOYSQKCER-AREMUKBSSA-N 446.566 4.781 0 40 IJAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n(-c2ccccc2)c1C 223327935 KDYJOLPFDJPXCL-GVXSCFBNSA-N 446.620 4.949 0 40 IJAB O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3ccccc3Sc3ccccc3)cc2o1 223329853 FTHHENFILBGKOW-UHFFFAOYSA-N 432.910 4.727 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 223489943 IOTMZJNUYRRHTH-SANMLTNESA-N 446.566 4.761 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223953837 XOACEFFXNHOAAB-UHFFFAOYSA-N 449.359 4.767 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224152092 XUBJOZOIOKGZIA-OAHLLOKOSA-N 437.433 4.872 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)c1 224200645 GKMPEZWTURXLJQ-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1 224579588 AHAUYUKMEDJAAU-BJKOFHAPSA-N 441.560 4.512 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c1 225166402 GFGFWFHHBSCZRL-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB CCOc1ccccc1CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 225398185 QUUUKYDQIYHNNY-UHFFFAOYSA-N 425.598 4.631 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225594434 CTVDPLQEWUJNJI-CQSZACIVSA-N 425.331 4.617 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225682670 SLGMGJHYYATXJE-GOSISDBHSA-N 433.017 4.558 0 40 IJAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1 408661114 BDHAJMNAELVJDT-UHFFFAOYSA-N 437.323 4.847 0 40 IJAB CCc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCCC2)cc1 409210115 IGZZABSCEZEJIP-UHFFFAOYSA-N 434.609 4.720 0 40 IJAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c3ccccc23)C1=O 409356979 PBJGCMWAKHSKMN-FYJGNVAPSA-N 448.500 4.532 0 40 IJAB CC(C)[C@@H](NC(=O)CCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 504517174 XECAHUFWKFRNQZ-XMMPIXPASA-N 445.567 4.621 0 40 IJAB COC(=O)c1c(N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCC2 822207 NBHFVCDRCAASSB-KRWDZBQOSA-N 447.771 4.562 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCc3ccccc3)cc2c1 916783 YEOINYCGGTZQTL-UHFFFAOYSA-N 431.561 4.760 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)N1CCCCC1 976346 TWQONIAORVXIIK-UHFFFAOYSA-N 426.973 4.616 0 40 IJAB O=C(CSCC(=O)Nc1cccc2ccccc12)Nc1ccc(Br)cc1 1070771 FCRUGNATEYTMFE-UHFFFAOYSA-N 429.339 4.913 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccccc3C)[C@H]2c2ccccc2OC)cc1 1077466 POQGTRAJMRVUPN-DNQXCXABSA-N 431.488 4.716 0 40 IJAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)NCc2ccccc2)cc1 1378254 MZDOHYZPAKWZAS-UHFFFAOYSA-N 441.531 4.757 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)c2ccccc2)nc2nc3c(cc2c1=O)CCCC3 2209237 LRTQYMGFCWJLMI-UHFFFAOYSA-N 441.556 4.943 0 40 IJAB COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 2434803 WNRRISIOGJNCIC-UHFFFAOYSA-N 448.548 4.668 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(Br)o1)c1ccccc1 3223248 CJPSGLSLPSJPMY-IBGZPJMESA-N 444.281 4.978 0 40 IJAB O=C(COC(=O)Cc1ccc(Br)cc1)Nc1cccc(Oc2ccccc2)c1 3254555 NFCCJWFVKJKRBL-UHFFFAOYSA-N 440.293 4.966 0 40 IJAB Cc1ccsc1CN(C)C(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O 8853129 RDKRPGDMXCMKFQ-UHFFFAOYSA-N 445.588 4.600 0 40 IJAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1ccc(C(C)(C)C)cc1 9046113 VVDJKCKBDMJPHR-HSZRJFAPSA-N 448.563 4.596 0 40 IJAB Cc1cc(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(C)n1-c1nccs1 9125713 WIRWICRYTDGGOH-UHFFFAOYSA-N 439.562 4.909 0 40 IJAB O=C(CSc1nncn1-c1cccc(Cl)c1)N[C@@H](c1ccccc1)c1cccs1 9477290 PGNKAFZWUUFSOR-FQEVSTJZSA-N 440.981 4.980 0 40 IJAB O=S(=O)(c1ccc(Cl)s1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9671310 WEINXTBKDZUJMQ-UHFFFAOYSA-N 427.956 4.630 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCS[C@@H]1c1ccccc1F 9871093 RIVKVOJWGTVQRI-HXUWFJFHSA-N 440.525 4.723 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)c1C 10112427 JZOSHFPMAMRSID-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB Cc1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)c(C)c1 10156517 ABZMBAKGOJBYRO-UHFFFAOYSA-N 436.566 4.748 0 40 IJAB COc1cccc(CC(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccccn2)c1 12089184 HHGPMISNQQARCR-UHFFFAOYSA-N 438.531 4.627 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1cc(-c2ccccc2)nc2ccccc12 12109121 DNLAHWHXEPGPIW-UHFFFAOYSA-N 443.528 4.595 0 40 IJAB CC(=O)Nc1ccc([C@H](O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1 12188050 JWWPFHJGPWTLLR-JOCHJYFZSA-N 426.944 4.581 0 40 IJAB CCc1cc2cc(OC)c(OC)cc2nc1SCC(=O)Nc1ccc(OC)cc1OC 12499984 VUKIZRCDVHTHHA-UHFFFAOYSA-N 442.537 4.562 0 40 IJAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1 12617290 GILWJZSQKFNYJQ-GASCZTMLSA-N 435.446 4.505 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(C)c1 12868347 VHECADSDIVXKRC-SFHVURJKSA-N 428.583 4.601 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccc(Cl)cc2)o1 12870437 XSUHFBFXMSWCMG-IBGZPJMESA-N 444.944 4.540 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CCC2)c1cccs1 12908742 GNGXCTOFOHSKJH-QFIPXVFZSA-N 429.545 4.698 0 40 IJAB C[C@@H]1Oc2c(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cccc2[C@H]1C 13010694 SYWUQTHPHPWHKI-ROUUACIJSA-N 439.515 4.650 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)c1C 13042525 BZLADHVECVPRLI-UHFFFAOYSA-N 441.556 4.684 0 40 IJAB CC(C)Cn1nc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2c1=O 13120419 OLLAUEFPLPLVOJ-QGZVFWFLSA-N 446.576 4.682 0 40 IJAB COC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C 13149118 UASPCGJSSSFWKD-UHFFFAOYSA-N 432.476 4.629 0 40 IJAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1Cl 13750577 YUBRIHNODZHZAA-XKZIYDEJSA-N 448.931 4.698 0 40 IJAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)N[C@H](C)c1ccc(F)cc1 14085582 JDWPGABTTLBFTM-ZIAGYGMSSA-N 448.951 4.545 0 40 IJAB Cn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 14112024 DJPDUVTUEBDVGW-UHFFFAOYSA-N 442.544 4.633 0 40 IJAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2)nc1-c1cccs1 14125900 MMRVAUOPWCSLIK-JOCHJYFZSA-N 442.588 4.664 0 40 IJAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1C1CCCCC1 16042169 ZDWFPXSTIVKVCP-LOSJGSFVSA-N 441.575 4.770 0 40 IJAB biogenic CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4Cl)cc3n2)cc1 17100843 MEUDKNTZHDHNBW-UHFFFAOYSA-N 436.899 4.799 0 40 IJAB COc1ccc(OC)c(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)c1 19450321 LUWSRPNVZRMGAO-UHFFFAOYSA-N 447.583 4.756 0 40 IJAB COc1c(C)cccc1CN1CCC(Cc2ncncc2C(=O)Nc2ccc(F)cc2)CC1 19757194 AJAPBRGMUAECLN-UHFFFAOYSA-N 448.542 4.640 0 40 IJAB Cc1ccc(CC(=O)N2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)cc1 19764769 QJQZVMZMJDFQGX-HSZRJFAPSA-N 446.526 4.781 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCSC(C)(C)C)c2)cc1 20494419 SBRFYSNQUDXZBD-UHFFFAOYSA-N 441.018 4.711 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 20528776 VTAWEHSZISOVSK-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB CCCCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(F)cc1 22109615 OQYFKVMPLABMQU-UHFFFAOYSA-N 434.313 4.566 0 40 IJAB COc1ccccc1OCC(=O)N(Cc1ccccn1)c1nc2c(OC)ccc(C)c2s1 22855242 JLMSBUCRDKRJGI-UHFFFAOYSA-N 449.532 4.629 0 40 IJAB O=C(COc1ccc2ccccc2c1)NC[C@H](c1cccnc1)N1CCc2ccccc2C1 22906619 FOJOUMBOEOAYJY-HHHXNRCGSA-N 437.543 4.529 0 40 IJAB O=C(CCC(=O)c1cccs1)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 23150433 XVXVEIXATHRZGI-UHFFFAOYSA-N 448.953 4.804 0 40 IJAB COCCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nc2ccccc21 26435082 JQCGZWLZFCKYSA-OAHLLOKOSA-N 440.594 4.604 0 40 IJAB COc1ccc([C@H](CNC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)N2CCCC2)cc1 27992420 ILVSBAODZQUJLF-GCJKJVERSA-N 430.976 4.686 0 40 IJAB O=C(CCC(=O)N1CCC(c2c[nH]c3ccccc23)CC1)c1ccc2c(c1)OCCCO2 32882697 ZZEXSSVEBOSETB-UHFFFAOYSA-N 432.520 4.698 0 40 IJAB CCOc1ccc(/C=C/C(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1 32931131 BNMYJCPHBZASBJ-BGVYSJOJSA-N 446.469 4.597 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4ccccc4n3)c2)cc1 33268519 YIBUQIHWPPMEHN-UHFFFAOYSA-N 427.504 4.823 0 40 IJAB O=C(c1ccccn1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 35375719 WAAAXVMBZZKAGF-ZGXDEKTJSA-N 443.934 4.643 0 40 IJAB O=C([C@@H]1CCCCN1C(=O)c1cccs1)N1CCC[C@H](c2nc3ccccc3s2)C1 40051000 HFGFFLVNARPKFW-WMZOPIPTSA-N 439.606 4.759 0 40 IJAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 52537476 KKMZDURBYVJJMK-UHFFFAOYSA-N 432.273 4.773 0 40 IJAB O=c1c(-c2ccccc2)coc2cc(OCCN3CCN(c4ccc(F)cc4)CC3)ccc12 54307016 LXYWABZZIVZBDO-UHFFFAOYSA-N 444.506 4.800 0 40 IJAB biogenic Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 57314162 REBPUJGBJMQICG-UHFFFAOYSA-N 437.521 4.754 0 40 IJAB Cc1nn(C)c(C)c1C(=O)C(=O)Nc1nc(Cc2ccccc2)c(-c2ccccc2)s1 58980010 ZHPSGJOTVSFKFD-UHFFFAOYSA-N 430.533 4.573 0 40 IJAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)[nH]n1 72331265 XYMIGEDCFJLXSP-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB O=C(CCc1ccc(F)cc1)NC[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccccc1 78742851 ZDRWPLJOTHTQTO-XMMPIXPASA-N 436.502 4.504 0 40 IJAB O=C(CCC(=O)N1CCC[C@H]1C[C@H](O)c1cccs1)c1ccc(Br)cc1 79045394 SRUAABSURDRTGD-WMZOPIPTSA-N 436.371 4.588 0 40 IJAB CCOc1ccc([C@@H]2c3c(-c4cccc(OC)c4)n[nH]c3C(=O)N2CCCOC(C)C)cc1 85409652 CQYDPNCNLOXLFP-RUZDIDTESA-N 449.551 4.844 0 40 IJAB CCC1(CO)CCN(C(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4)c3s2)CC1 95450933 KAKCIQAIIBIULV-UHFFFAOYSA-N 431.989 4.733 0 40 IJAB CO[C@@H](c1ccccc1F)[C@@H](C)NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 95463368 AVOQADXXNHMXAQ-IQGLISFBSA-N 448.538 4.724 0 40 IJAB COc1ccc(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1C 100743768 CYWDEQWWPVXLFH-TYKWCNGQSA-N 448.567 4.698 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccc(C)c(C)c1 102344464 MVFHNQUZSRRWHB-CAMMJAKZSA-N 439.533 4.588 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2F)cc1)S(C)(=O)=O 113966343 NRDBXQXPIAAJQJ-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CCc1ccc(N(CCCC(=O)Nc2ccc(OC3CCCC3)cc2)S(C)(=O)=O)cc1 222648239 HXHGWGXVRSVFMM-UHFFFAOYSA-N 444.597 4.755 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)o1 223633571 RQSYUTANMDEBAZ-NHCUHLMSSA-N 427.957 4.658 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc(C)c1Cl 223745460 PUKFFXHERJJFOU-IBGZPJMESA-N 442.987 4.812 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1 223784083 DNBVLPHDOHDRIM-IBGZPJMESA-N 442.600 4.843 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NCCOc2ccccc2Cl)c(Br)c1 224251482 GWLHRFMEQPSVSC-UHFFFAOYSA-N 440.765 4.974 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C 224269496 ZPWRSELAWVEANP-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NCC(C)C)cc1 224935909 KOKOBCWONFIDPT-RUZDIDTESA-N 438.612 4.770 0 40 IJAB CCN1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)CC1 224946437 MVUBBJQQHOBDRL-UHFFFAOYSA-N 440.341 4.549 0 40 IJAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)NCc1cccnc1 225333316 GEGZVBWUIUZIHJ-UHFFFAOYSA-N 428.319 4.890 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225567757 UVBKTNSQLMVTHD-IBGZPJMESA-N 430.976 4.749 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 225634614 BOIPNXDDELFSOB-VGOFRKELSA-N 430.976 4.613 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257342804 ZQFZYJUFLATZBE-IBGZPJMESA-N 438.499 4.507 0 40 IJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 408678301 FDUCGGKVXKGWJP-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB COc1ccc(CCNC(=O)[C@@H]2CC2(c2ccccc2C)c2ccccc2C)cc1OC 635593 MCFNYBYPWHDVPO-DEOSSOPVSA-N 429.560 4.986 0 40 IJAB CCN1C(=O)/C(=C/c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)N(C)C1=S 664831 WDYUJXPWUKZFAL-STZFKDTASA-N 439.968 4.793 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)c1 929536 ULWUMYCPMQUYLA-ZDUSSCGKSA-N 437.594 4.811 0 40 IJAB CCOC(=O)CCc1c(C)c2ccc(OCc3cc4c(cc3Cl)OCO4)cc2oc1=O 2094605 BORHJIRIUKJFMP-UHFFFAOYSA-N 444.867 4.558 0 40 IJAB biogenic COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2N=CNC2=N3)cc1 2250815 OPIFFYDAEPHBBN-ZEQRLZLVSA-N 426.451 4.639 0 40 IJAB CCCCNC(=O)c1c(N)n(-c2ccc(OCCCC)cc2)c2nc3ccccc3nc12 2291187 GBDSGRCQDLTWOQ-UHFFFAOYSA-N 431.540 4.865 0 40 IJAB Cc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 2369308 DYZIGVLCWNDFCB-HXUWFJFHSA-N 443.883 4.926 0 40 IJAB Cc1nc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c(Cl)cc1Cl 2632224 NDWUCIKMOXDNIF-UHFFFAOYSA-N 430.291 4.529 0 40 IJAB O=C(Cc1ccccc1)Nn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O 2971513 BRRWHDYLTBJXLC-UHFFFAOYSA-N 435.936 4.655 0 40 IJAB CCCCC1CCC(C(=O)Nc2cc(=O)n(-c3ccccc3C)nc2C(=O)OCC)CC1 8770401 FGSZQSNQLKKIEC-UHFFFAOYSA-N 439.556 4.653 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1 8809083 MPFNPBYZXJBZDZ-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB C[C@@H](NC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1)c1ccccc1 8852376 NARNCKUTNUAERG-CQSZACIVSA-N 445.997 4.947 0 40 IJAB COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 8862380 PEAZTDZMHZXDJQ-QGZVFWFLSA-N 430.533 4.761 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c1 9236932 QKDPCMDLKYPIAQ-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1 9238217 UWKLHWBHKMULPQ-FCHUYYIVSA-N 441.560 4.905 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OC 9347724 MJTVFPRTIJAPFI-DEOSSOPVSA-N 441.483 4.864 0 40 IJAB CC(C)C(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 9365927 RHXQJMBKKQGPKM-UHFFFAOYSA-N 438.884 4.536 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 9434628 YGJCNIGVGMAFLG-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nc3ccccc3c2=O)cc1 9665322 JMWUETKRJBZHAS-SFHVURJKSA-N 443.572 4.918 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccnn1C1CCCC1 9672540 WVKHEHVBDBCIAD-UHFFFAOYSA-N 444.564 4.977 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903500 WHDHIAVGAOWICB-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 10003818 VFPICRHGKXYMRN-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1OC 10059058 OZNKAWUUZYZUKR-OAQYLSRUSA-N 446.503 4.713 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccccc2Cl)cc1 10285510 ITFRQKZZWHMZDU-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB CSc1cccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 10369208 WDTUCSZGVGUMBP-UHFFFAOYSA-N 440.590 4.935 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)cc1 11020611 BIXHSLWBADHSDK-UHFFFAOYSA-N 438.553 4.653 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)o2)cc1 12815056 DQNNLMXMSTUEPU-HXUWFJFHSA-N 433.508 4.503 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1 12859030 HDWMZLOXEHLERX-HDDJIDQQSA-N 430.633 4.696 0 40 IJAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870469 MOTIEBWXWMSNHH-SFHVURJKSA-N 446.985 4.700 0 40 IJAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)NCCc1c[nH]c2ccccc12 12901548 RDPKIIYGKBIELM-UHFFFAOYSA-N 438.483 4.679 0 40 IJAB biogenic CC(C)N(C(=O)CSc1nc2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@@H]1C)C(C)C 13082904 YNLGHFKFJIDXOM-OALUTQOASA-N 444.645 4.563 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1cc(C3CC3)nc3c1cnn3C(C)C)O[C@H](C)C2 13115546 GUBISCSUVRAHKN-OAHLLOKOSA-N 434.540 4.542 0 40 IJAB CCOCCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13497194 GDPAFXHEDKJRGQ-JOCHJYFZSA-N 446.588 4.946 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(C)c4)n12)CCCC3 13499870 ODHKMTQBFKCMNK-UHFFFAOYSA-N 437.594 4.819 0 40 IJAB COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@@H](/C=C/c1ccccc1)C3 14607767 DPUFTBPQPXZGNX-OZSKJFCKSA-N 428.467 4.535 0 40 IJAB Cc1ccc(-n2cc(CN3CCC(N4CCC(O)CC4)CC3)c(-c3cccc(C)c3)n2)cc1 15065430 VHTKUIJNBVAJDO-UHFFFAOYSA-N 444.623 4.577 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 15437424 CMUGJTVNIRNRLU-INIZCTEOSA-N 442.562 4.615 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)c(C)cc1Cl 15882152 ORTOEJRIFOFBRC-UHFFFAOYSA-N 442.972 4.815 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)c(C)c3cc12 15955314 BZHNLONGKSMSHE-HFJWLAOPSA-N 437.536 4.551 0 40 IJAB biogenic CCn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)[C@@](C)(CC)Cc1ccccc1-2 16957151 VXMACXNDRZMLNQ-VWLOTQADSA-N 433.577 4.885 0 40 IJAB CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1 17096813 WALODBRQNNPXEI-MRVPVSSYSA-N 430.423 4.598 0 40 IJAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1cccc2nsnc12 19078488 IQZVIJYZKXQVHG-UHFFFAOYSA-N 435.556 4.538 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2CC=CCC2)C1 19448725 NCMVJMPWMQQWEG-CUBQBAPOSA-N 445.607 4.781 0 40 IJAB C[C@@H](C(=O)N1CCC[C@@H]1c1nc(O)c2c(n1)CN(CC1CCCCC1)CC2)c1ccccc1 19459242 CZQAOFSERGHJRE-NTKDMRAZSA-N 448.611 4.588 0 40 IJAB Cc1ncccc1C(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N2 19582906 WCZWGWIRUHQDSH-YTQUADARSA-N 435.494 4.898 0 40 IJAB CC(C)N1CCc2c(sc3ncn4nc(CSc5nc6ccccc6o5)nc4c23)C1 20290682 OICOWFDJQOCDTC-UHFFFAOYSA-N 436.566 4.539 0 40 IJAB COc1ccc([C@@H](NC(=O)COC(=O)c2cc(C)nc3ccccc23)c2ccccc2)cc1 21988346 BYNMKMXNDUBEMK-SANMLTNESA-N 440.499 4.614 0 40 IJAB O=C(CCN1C(=O)COc2ccccc21)N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1 23199878 ZUKGZABIQKDZED-SANMLTNESA-N 446.572 4.648 0 40 IJAB O=C(c1ccc(COc2ccccc2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23957288 KJBOPOCTSSEHJL-UHFFFAOYSA-N 443.572 4.833 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1 24030534 NEABOWQQAHWTAF-UHFFFAOYSA-N 428.895 4.708 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 26118953 DFAQNJMEUHJMHW-UHFFFAOYSA-N 446.638 4.952 0 40 IJAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903646 CCYHDJCTYWGRKL-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB Cc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C)cc1 36616158 DRCQMWFIUMXZDU-UHFFFAOYSA-N 440.429 4.611 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4F)C3=O)c[nH]c12 38181040 PSPPVAXZGTWDBL-LSCVHKIXSA-N 441.459 4.684 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 57489074 NQMDRAXQAPWLIS-UHFFFAOYSA-N 441.603 4.801 0 40 IJAB FC(F)(F)c1cc([C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)nc2ncnn12 57763009 JUINIKIZNZQYDJ-GFCCVEGCSA-N 430.261 4.830 0 40 IJAB O=C(c1nnn(-c2ccccc2Cl)c1-c1cccnc1)N1CC=C(c2ccccc2)CC1 67262551 JUSFNZBWCQNLEC-UHFFFAOYSA-N 441.922 4.912 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)N(C)Cc4ccccc4)CC3)ncn2)cc1 71328231 CXGBIOKWOIRDLT-UHFFFAOYSA-N 430.552 4.706 0 40 IJAB C[C@H](CC(=O)O[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F)NC(=O)C1CCCC1 72310823 KWJCPHTVEHUYSK-BZNIZROVSA-N 425.369 4.937 0 40 IJAB Nc1nc(N2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccccc2)nn1-c1ccc(Cl)cc1 72332323 JTPDXVNECJISDQ-HXUWFJFHSA-N 443.894 4.560 0 40 IJAB C[C@@H]1Cc2cc(C(=O)N3CCC(c4ccc(Nc5ccc(F)cn5)cn4)CC3)ccc2O1 72374236 CXFHOMQCXBJCDM-MRXNPFEDSA-N 432.499 4.703 0 40 IJAB C[C@@H](CCN1CCC[C@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1)c1ccccc1 72398658 DZKQVSMRZAQSIM-KJOQGJGQSA-N 428.580 4.854 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 97954474 GXKIREHZUOTFOE-HJOGWXRNSA-N 446.478 4.666 0 40 IJAB O=C(CN1[C@@H]2CC[C@@H]1CC(O)C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 100949122 YQNBNPYNVPMQII-HUUCEWRRSA-N 434.483 4.822 0 40 IJAB CCOc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 102739544 BVWGGNMNALAHCY-RJGXRXQPSA-N 448.906 4.790 0 40 IJAB CC(C)Oc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 218985772 SICQTTNLSUSCRD-UHFFFAOYSA-N 430.302 4.559 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C)c(C)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220724614 IUPPKMMLPRIXMF-FXAWDEMLSA-N 437.005 4.687 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223727657 MENZPKJQHHXBBJ-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@H](C)C(=O)NCC(C)C)c1 224173076 ZHXJDHGQXPPGEV-OAQYLSRUSA-N 438.612 4.861 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 224196482 SPVDSHMHXXMHBS-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1N(C)S(=O)(=O)c1ccccc1 224199889 AYPYAGKRGMVXGP-UHFFFAOYSA-N 438.593 4.519 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224663792 PSCFYCYUBHLEPP-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 224810902 PECOWXNGTDBMND-GOSISDBHSA-N 430.976 4.786 0 40 IJAB Cc1ccc(-c2nnc(NC(=O)COc3ccc(Cl)cc3Br)s2)cc1 224861673 DFTBDMZGLTZLIO-UHFFFAOYSA-N 438.734 4.947 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 224940750 KOHNIXVFIYZMCA-QFIPXVFZSA-N 448.966 4.610 0 40 IJAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1 225565141 JJLCFOUDPZCRHT-RPWUZVMVSA-N 447.608 4.774 0 40 IJAB CN(C(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1 225986079 HEYICBLCPJIURM-UHFFFAOYSA-N 446.931 4.510 0 40 IJAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCc3nccn3C)cc2)CC1 257213408 CHLPJOKNJKHAFT-UHFFFAOYSA-N 449.595 4.676 0 40 IJAB COc1cccc(-c2cc(-c3cc(C)cc(C)c3OCC(=O)O)nn2CC(C)C)c1OC 257253559 JZJUNQYOCOLKLC-UHFFFAOYSA-N 438.524 4.971 0 40 IJAB COc1ccccc1Cc1cc(C(=O)N2C[C@H]3[C@@H](Oc4ccccc4F)CC[C@H]3C2)ccn1 257284586 PDGQVJVZXSSSGE-HOKHCIIBSA-N 446.522 4.750 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@@H]2CN(C(=O)CCc3c[nH]c4ccccc34)CCO2)n1 257290078 QBMNEFNOJXWZPR-DEOSSOPVSA-N 441.535 4.543 0 40 IJAB O=C(c1ccc(OC(F)(F)F)cc1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1 390826198 FJDBHVZDTBNKMP-UHFFFAOYSA-N 444.457 4.929 0 40 IJAB COc1ccc([C@H](C)NC(=O)Cc2noc([C@@H](C)c3ccccc3C(F)(F)F)n2)cc1 683607363 PDZJJJUNTLTBHU-KBPBESRZSA-N 433.430 4.669 0 40 IJAB CCCCOC(=O)c1ccc(N2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)cc1 2122267 YLSAZTPSVMGBHA-UHFFFAOYSA-N 433.504 4.985 0 40 IJAB biogenic CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2COC(C)(C)C3)cc1 2253021 TZJHBELVALUPGI-UHFFFAOYSA-N 447.560 4.928 0 40 IJAB CCCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 2362796 QFNAWZGFSWLEIQ-UHFFFAOYSA-N 428.945 4.843 0 40 IJAB CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 3100933 WBEHYWOLRMMKAK-JOCHJYFZSA-N 440.565 4.532 0 40 IJAB CCOCCCNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 4160780 NWXPZXGRRPJSQS-UHFFFAOYSA-N 429.630 4.581 0 40 IJAB CCCCC1CCC(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)CC1 4671411 CDCNUTNNEGTDTL-QLOJAFMTSA-N 426.022 4.852 0 40 IJAB COc1ccc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1Br 8747229 QSMLEMPCYXUMBS-UHFFFAOYSA-N 444.354 4.891 0 40 IJAB O=C(NC1CC1)[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1 8752739 KOGVLZOALHEYAH-QHCPKHFHSA-N 441.556 4.557 0 40 IJAB O=C1Nc2ccc(S(=O)(=O)Nc3ccc(OCc4ccccc4)cc3)c3cccc1c23 8835895 IEFPWCTXCYELRT-UHFFFAOYSA-N 430.485 4.785 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1ccc2c(c1)OCO2 8965852 IJGLDPKDPVTIEX-UHFFFAOYSA-N 447.491 4.836 0 40 IJAB O=C(c1nc2ccccc2s1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242265 KMKYYOAVBMHHDQ-UHFFFAOYSA-N 446.513 4.877 0 40 IJAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccccc4Cl)C3=O)c2cc1C(C)C 9316285 AQPKHMLJUSUHKQ-XMMPIXPASA-N 438.911 4.845 0 40 IJAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N[C@H]1CCCc2ccccc21 9365988 KFTYQZHKQZQLEO-QRWLVFNGSA-N 438.622 4.940 0 40 IJAB O=C(CONC(=O)c1ccc(Br)s1)Nc1ccc(Oc2ccccc2)cc1 9588444 FUPQZIMWOHUVPS-UHFFFAOYSA-N 447.310 4.603 0 40 IJAB CC[S@](=O)c1ccccc1C(=O)N(C)Cc1ccc(OCc2ccccc2)c(OC)c1 9671358 FKOUUPKYLMUOLW-WJOKGBTCSA-N 437.561 4.674 0 40 IJAB O=C(/C=C/c1cccs1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9829735 AEZFZCTXBGSAEX-AATRIKPKSA-N 435.530 4.771 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCC[C@H]3c3cccs3)cc2)c1 10025840 AIRLEAWLMBEMSE-NRFANRHFSA-N 436.533 4.752 0 40 IJAB COc1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)ccc1N1CCCC1=O 11258656 WTKJCRNZHNOZBN-UHFFFAOYSA-N 443.862 4.830 0 40 IJAB COc1cccc(OC)c1C(=O)Nc1ccc(Br)c(C(=O)c2ccccc2)c1 11612153 KLWIIXQZZFHONA-UHFFFAOYSA-N 440.293 4.950 0 40 IJAB O=C(Nc1ccccc1)C1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 12677870 SKTVPZZCVOLOAZ-UHFFFAOYSA-N 444.560 4.502 0 40 IJAB CCc1ccc(-c2n[nH]c(SCc3nc4ccccc4c(=O)n3Cc3ccco3)n2)cc1 12759428 CFDBSOFUTPVQLR-UHFFFAOYSA-N 443.532 4.678 0 40 IJAB COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2Cl)cc1 12914499 JGKPEDRGYGTFPF-MRXNPFEDSA-N 430.751 4.637 0 40 IJAB O=c1/c(=C/c2ccc(-c3cccc(Cl)c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 13511740 RJPFCZJSJFHXNG-WQRHYEAKSA-N 440.311 4.933 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccoc2C)c1 13512242 PTRFJCYUPCPLKB-UHFFFAOYSA-N 438.484 4.714 0 40 IJAB CC[C@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)cc1 14068872 GCGCHJVCXPBXPT-INIZCTEOSA-N 435.391 4.613 0 40 IJAB O=C(CSc1nnc(CN2CCCC2)n1Cc1ccccc1)c1ccc(Cl)s1 14112918 LUXREOZPABDOQW-UHFFFAOYSA-N 433.002 4.612 0 40 IJAB CCc1ccc2[nH]c(CSc3nnc(COc4ccccc4Cl)n3C)cc(=O)c2c1 15865353 ZLRVUDFIXVBRNF-UHFFFAOYSA-N 440.956 4.744 0 40 IJAB CCOc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1 16884223 SCSUYEGWYNTKIG-SFHVURJKSA-N 432.520 4.738 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1C 17052666 OSOASIZOOHHGDV-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCCCO2 18157541 WZZYRAMYMFZFCN-UHFFFAOYSA-N 425.488 4.631 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)c2cccc(F)c2)CC1 19700068 UCYHZBPUVXJCMK-UHFFFAOYSA-N 448.513 4.843 0 40 IJAB COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3Cc2cccc3cccnc23)cc1 19713203 FKVHTZPPVSARLK-RPBOFIJWSA-N 429.564 4.789 0 40 IJAB O=C(c1cc2ccc(F)cc2[nH]1)N1CCC[C@]2(CC=CCN(CCc3ccccc3)C2=O)C1 19742612 GJCURMPDMDWVFA-HHHXNRCGSA-N 445.538 4.561 0 40 IJAB COC(=O)C[C@@H](N[C@@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1ccc(C)cc1C 20058059 ULHXJLRJVKEGRM-RSXGOPAZSA-N 446.522 4.991 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1OC 20493455 ZSXRRFUTMXIVCH-UHFFFAOYSA-N 437.561 4.847 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccccc2OCC)n2c1nc1ccccc12 20675931 YAANSEHZMNVKNA-XZOQPEGZSA-N 449.551 4.741 0 40 IJAB COc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)c2ccccc2C(F)(F)F)c1 21821282 WCJCGNPQBNCDAF-UHFFFAOYSA-N 436.407 4.713 0 40 IJAB COc1cc(C(=O)Nc2ccccc2-c2nc(Cc3ccccc3)no2)cc(OC)c1OC 22460208 KQEVVZOGWCCICK-UHFFFAOYSA-N 445.475 4.606 0 40 IJAB C[C@H]1C[C@H](C)CN([C@@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)C1 22852125 VXLOWTPWCAVFAY-DEYYWGMASA-N 426.517 4.963 0 40 IJAB Cc1csc(=O)n1CCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 24178444 XROOAQFMSYTLMS-UHFFFAOYSA-N 449.454 4.518 0 40 IJAB O=C(c1cccnc1Oc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 24349999 NPVWJBLVODKVLQ-UHFFFAOYSA-N 427.426 4.855 0 40 IJAB COc1cccc(NC(=O)[C@@H](N[C@@H](C)c2ccc(-n3ccnc3)cc2)c2ccccc2)c1 24984877 NAVMWSPOZJOVBZ-DFBJGRDBSA-N 426.520 4.912 0 40 IJAB COc1ccc(CNC(=O)c2[nH]c3ccccc3c2NC(=O)c2cccc(C)c2)c(OC)c1 33287839 VUVYUBWBMAUVAB-UHFFFAOYSA-N 443.503 4.676 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)cnc2c1-c1ccccc1 38829719 RDTBXHAPIMYGAU-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB NC(=O)N1CCCN(c2nc(-c3ccccc3)nc3scc(-c4ccccc4)c23)CC1 58281367 APTJOZUALXDPJK-UHFFFAOYSA-N 429.549 4.616 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)O)cc2)c2cccc3cccnc23)cc1 59472968 FHNJFWYBKAIEAF-UHFFFAOYSA-N 432.501 4.637 0 40 IJAB CC(=O)Nc1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccccc3C)no2)cc1 64579562 JWLGJLOADSOIAU-UHFFFAOYSA-N 442.475 4.688 0 40 IJAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@H](c4ccc(F)cc4)[C@H]32)c1 66091736 HFUODYSENTUUDB-VQTJNVASSA-N 433.487 4.560 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c(C)c1 67237395 WXPNDRPUQDSCHL-UHFFFAOYSA-N 436.512 4.509 0 40 IJAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)c1ccc(Br)s1 71844212 LQAVQFOHVRVYFG-DJIMGWMZSA-N 449.414 4.814 0 40 IJAB O=C(Nc1cccc(C[S@@](=O)c2ccccc2)c1)N(CCO)[C@@H]1CCc2ccccc21 79019709 BKGVWSUEBADYPE-XJFCNFDWSA-N 434.561 4.508 0 40 IJAB CC1(C)CCC[C@@H]1N(Cc1ccccc1)C(=O)C1CCN(C(=O)COc2ccccc2)CC1 79022464 GLAODEFGTQNVBC-VWLOTQADSA-N 448.607 4.912 0 40 IJAB CCCCN(CC)Cc1cccc(CNC(=O)Nc2ccc(NC(C)=O)c(OC)c2)c1 79073090 RRBHNPGPFXLOCX-UHFFFAOYSA-N 426.561 4.597 0 40 IJAB CCSC1=NC2(CCN(C(=O)NCc3ccccc3)CC2)N=C1c1ccc(Cl)cc1 96399312 WOPMFFWLCKJTKA-UHFFFAOYSA-N 441.000 4.996 0 40 IJAB COc1cccc2[nH]c(C(=O)NC[C@H]3CC[C@H](c4nnc(-c5ccc(C)nc5)o4)CC3)cc12 100155943 QADATVXMGDXNLY-CALCHBBNSA-N 445.523 4.634 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 101205289 UBAWOGNUVBMMFA-IVCQMTBJSA-N 441.572 4.582 0 40 IJAB CN(C(=O)C(F)(F)F)c1ccc2oc(-c3cccc(I)c3)nc2c1 216842098 RONIEQOJBWBPRE-UHFFFAOYSA-N 446.166 4.625 0 40 IJAB O=C(NCCCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 218800676 CGUVMLGRBAOJFY-UHFFFAOYSA-N 434.970 4.565 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)CCc3ccccc3)c2)cc1 222547608 VKZURMMKZSYINK-FQEVSTJZSA-N 436.577 4.571 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 222602556 FKLNFDNWSIKVJV-NRFANRHFSA-N 430.976 4.668 0 40 IJAB CCOc1ccccc1N(CCCC(=O)Nc1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222609412 WTEHCVNPPZOINF-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222900794 IAMIAOHJURVTHZ-GOSISDBHSA-N 430.589 4.699 0 40 IJAB C[C@@H](NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 223067989 IQCQWCVTISKKMH-MRXNPFEDSA-N 440.952 4.582 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccccc1)S(C)(=O)=O 223332633 USDGOWMFBJETRQ-AVRDEDQJSA-N 446.613 4.549 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 223416621 DNPLRWWUOVRSJP-HNNXBMFYSA-N 443.396 4.562 0 40 IJAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1)c1ccc(OC)c(OC)c1 223601502 XLABFZYNPOAULZ-YVUGPFRESA-N 448.519 4.644 0 40 IJAB CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2Cl)cc1 224022891 KBOYFYJZUWDOIJ-UHFFFAOYSA-N 444.940 4.964 0 40 IJAB Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224144502 JMNMJPGHIWQIEQ-GOSISDBHSA-N 433.017 4.930 0 40 IJAB C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224536491 ZUMVNPPVTBJJOY-OAHLLOKOSA-N 430.526 4.746 0 40 IJAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224558947 NMHKGYMBIVDKRP-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 225217579 STMUTSJLKVPWAE-QHCPKHFHSA-N 428.523 4.764 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225443573 GZZYSBDYPPKITL-WOJBJXKFSA-N 445.003 4.874 0 40 IJAB CCCc1ccc(N[C@H](C2CCOCC2)[C@@H]2CN(c3ccc(F)cc3)CC[C@H]2O)cc1 257204625 AVOQUNLZCAQXCE-TWJOJJKGSA-N 426.576 4.873 0 40 IJAB CCOc1ccc(C(=O)O)cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(Cl)cc2)O1 257230511 GCQRMKMRIHYYKG-XJUOHMSHSA-N 431.916 4.925 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 257252537 JVDFVLXNANAQPG-QFIPXVFZSA-N 442.563 4.885 0 40 IJAB Cc1nccn1Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccn4nccc24)C3)c1 257319535 VSYCLTUIQDCPLU-DQEYMECFSA-N 439.563 4.513 0 40 IJAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(C(=O)c5ccc(F)cc5)C4)nn3c2)c1 306132696 LPLXPPVGLIAQKS-HXUWFJFHSA-N 430.483 4.564 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1NC(=O)c1ccccc1F 408550037 ATXJKGZOSQFXNX-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)CCc2ccccc2)ccc1C 408630942 YGPXKNNYLROTDV-FQEVSTJZSA-N 436.577 4.855 0 40 IJAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)c2ccccc2C1=O 408652098 OIGIRZPNBPPXJX-OAQYLSRUSA-N 446.890 4.655 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)cc2)c1 408678047 DPSZZELNBWCMPR-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O 409218676 XFPPLCRWMXKBBY-RSZPVBOMSA-N 439.533 4.952 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)N1CCc2ccccc2C1 409351679 UTMWQHNAHNSBGK-VCHYOVAHSA-N 447.343 4.615 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)cc1 409411644 YKYUXGGMVJAJQM-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 1346674 BNRFOQXTSRCCMH-CQSZACIVSA-N 435.940 4.539 0 40 IJAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1 1376710 RAWAEJBUHYVAIP-XMMPIXPASA-N 430.529 4.975 0 40 IJAB CCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O 2128900 XEQYOOOSWKQAAC-OAQYLSRUSA-N 447.487 4.735 0 40 IJAB biogenic CCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)ccc1C 2369394 AUEJBAVROICCRD-UHFFFAOYSA-N 436.512 4.786 0 40 IJAB CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccccc1 2623212 QBGVNCPFWLCWKC-UHFFFAOYSA-N 428.561 4.963 0 40 IJAB CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C)C3)CC1 4554380 COOHTSIQAMVKBX-KRWDZBQOSA-N 425.598 4.796 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)c(OC)c2)c1 5946307 GPCAJSYYNDFBQH-UHFFFAOYSA-N 443.569 4.595 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455737 MRUUWSYWSAJZEA-JKSUJKDBSA-N 433.501 4.869 0 40 IJAB COc1ccc(NC(=O)[C@H](C)n2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)cc1 8613916 KWYIRIDJNLUGTO-SFHVURJKSA-N 431.536 4.614 0 40 IJAB COc1ccc(-c2cc(-c3nn4c(-c5cnccn5)nnc4s3)c3ccccc3n2)cc1 9184348 RPZYKRYJQXNMAL-UHFFFAOYSA-N 437.488 4.534 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2OC(F)F)NC(=O)N1 9443207 HJKKMGHLCARCIM-INIZCTEOSA-N 441.356 4.573 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc2n1CCCCC2 9450701 BMSVGDBLPJAGBB-UHFFFAOYSA-N 430.961 4.669 0 40 IJAB CC(=O)c1ccc(OCCCC(=O)NCCSc2ccc(Br)cc2)cc1 9507389 HXNLESLNAQIGIU-UHFFFAOYSA-N 436.371 4.719 0 40 IJAB COc1ccc(-c2c(C)nn3c(Nc4ccc(NC(C)=O)cc4)cc(C)nc23)cc1OC 9581073 UKOIBYZSDJFSMN-UHFFFAOYSA-N 431.496 4.732 0 40 IJAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cl)cc1 9640144 IGBYSNQWPHPZGD-UHFFFAOYSA-N 428.941 4.803 0 40 IJAB C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)c2ccccc2[C@@H]1c1cn(C)c2ccccc12 9668409 OKHUIZGOHVROBC-VOIUYBSRSA-N 427.479 4.890 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 10119416 AWKHSOYRBUWGGP-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cccc3s2)c1 10187504 MHHCPTLANXTSEN-UHFFFAOYSA-N 440.521 4.686 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2C)cc1 10358268 INEUJLXYLGMOJD-HXUWFJFHSA-N 436.577 4.855 0 40 IJAB CCN1CC[C@@]2(CCC1=O)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1O2 12086557 IUEBFAWKDRAGAN-CVDCTZTESA-N 446.469 4.730 0 40 IJAB CC[C@H]1c2ccsc2CCN1C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 12855516 SKRWHSCUHJMBOE-FQEVSTJZSA-N 444.553 4.838 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2sc(C)nc2-c2ccc(F)cc2)c1 12946237 CGJKEAGFFZHQPF-UHFFFAOYSA-N 425.529 4.514 0 40 IJAB COc1ccc2c(CC(=O)OCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)coc2c1 13014938 DBOFQCPRXDDRDQ-UHFFFAOYSA-N 436.489 4.598 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13494592 JMXIMEQSFRMPPE-QFIPXVFZSA-N 436.604 4.864 0 40 IJAB COc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2)OC1=O 13924813 ONBIUVQAXYHFJL-ZSOIEALJSA-N 437.087 4.565 0 40 IJAB COc1cc(Cl)ccc1NC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccccc1F 14022909 FUAKMAUEOYAQAV-HXUWFJFHSA-N 429.879 4.629 0 40 IJAB COC(=O)c1ccc(Oc2ccc(Cl)cc2NCC(=O)Nc2ccccc2OC)cc1 14250362 MREGXZHCUVNLIF-UHFFFAOYSA-N 440.883 4.978 0 40 IJAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cc(F)c(F)cc1Cl 14792360 FRGSMBKOYXBFCD-UHFFFAOYSA-N 430.794 4.852 0 40 IJAB CCOC(=O)c1ccc(Nc2c(-c3ccc(O)c(OC)c3)nc3nc(C)cc(C)n23)cc1 15414273 WUBRUSBQEVSIAQ-UHFFFAOYSA-N 432.480 4.648 0 40 IJAB Cc1nc(-c2cccc(F)c2)sc1CCNS(=O)(=O)c1ccc2c(c1)CCCC2 15783818 JNSPTXZKCUIDDG-UHFFFAOYSA-N 430.570 4.657 0 40 IJAB COc1ccc(CN(C(=O)Nc2cccc(C)c2)c2nnc3n2CCCCC3)cc1OC 16769868 BNWPEGKWYFKYDW-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2cc(Cl)ccc21 16982287 YJICQBQOAUMOFA-ZDUSSCGKSA-N 428.945 4.566 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N(C)C)cc1 17095678 SODRDSZMJLJTSP-UHFFFAOYSA-N 428.124 4.539 0 40 IJAB Cc1ccccc1CN1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)c1cccnc1 19237244 TUEDIFBFAGCOKE-TWJOJJKGSA-N 429.539 4.659 0 40 IJAB COc1ccccc1CCC(=O)N1CCC[C@H](c2noc3nc(C)cc(C(F)(F)F)c23)C1 19568654 PJZFQYJJKVBVRL-INIZCTEOSA-N 447.457 4.897 0 40 IJAB Cc1ncccc1C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19582863 BCEMWDUFPLTRRP-CQSZACIVSA-N 432.471 4.947 0 40 IJAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCN2C(=O)COc2ccccc2)n1 19689585 VLGNABMIKVGNMX-OAQYLSRUSA-N 436.943 4.606 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccccc2)nc2c1CCCN2CCc1ccccn1 19706798 HRAVUDRGPGJOHP-DEOSSOPVSA-N 441.579 4.543 0 40 IJAB CCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1-c1ccc(OC(F)F)cc1 19911091 BTOWTBYGJOPQJP-UHFFFAOYSA-N 426.345 4.702 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)cc1 20241871 KGZVFCGVFGVZJJ-UHFFFAOYSA-N 445.563 4.668 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 20923281 KLLNDRDPNKHMNO-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB COc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1cccnc1 22107312 LBWBXZPVUCKAJM-UHFFFAOYSA-N 445.332 4.903 0 40 IJAB C[C@H](Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)c1nc2ccccc2c(=O)[nH]1 22239587 KLXLOWJVDNCILE-WMZOPIPTSA-N 432.549 4.819 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Nc4ccccc4)cc3)C2)cc1 22258644 NJCCSVWZZIUJRD-FQEVSTJZSA-N 449.576 4.778 0 40 IJAB Cc1cc(CN2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC2)on1 23982560 QOVYMSGNNRLZTC-UHFFFAOYSA-N 446.938 4.810 0 40 IJAB COc1cccc(NC(=O)COc2ccc(-c3noc(-c4ccc(C)cc4)n3)cc2OC)c1 33013160 RYFIGXAKARDUSQ-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB COc1ccc(-c2csc(-c3cc(NC(=O)c4ccccc4F)n(C)n3)n2)cc1OC 35683105 CTWDMLSAAOWBBU-UHFFFAOYSA-N 438.484 4.619 0 40 IJAB O=C(NCCc1csc2nc(-c3cccc(F)c3)nn12)Nc1ccccc1C(F)(F)F 38669606 QDJFOYOEOQDODK-UHFFFAOYSA-N 449.433 4.980 0 40 IJAB O=C(CCc1ccc(-c2ccccc2F)o1)Nc1cccc(NC(=O)CCn2ccnc2)c1 40117557 XVMCTMRVQGCYCJ-UHFFFAOYSA-N 446.482 4.882 0 40 IJAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(Oc2nc3ccccc3s2)CC1 49443746 UWONMEXENAMIFN-UHFFFAOYSA-N 442.484 4.547 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1 49649103 NTWODENRTYDHHZ-SCLBCKFNSA-N 426.866 4.991 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1 57315290 YHYIWVJUFZQKGT-DEOSSOPVSA-N 437.559 4.620 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1NCc1ccc(C(F)(F)F)cc1)N1CCOCC1 67288396 FURGTGTXGCMIBQ-UHFFFAOYSA-N 449.860 4.992 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)N[C@H]4CCc5ccccc54)nccn3n2)cc1 67290592 PEZYUHOGXIYZEX-NRFANRHFSA-N 444.560 4.691 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2ccc(C)cc2)CC1 72345059 SQAUODHNNWEUJE-UHFFFAOYSA-N 446.616 4.864 0 40 IJAB C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccco1)CC(=O)O3 79192321 RWCVMLCYBFWAQS-FQTAWFPPSA-N 438.476 4.908 0 40 IJAB O=C(C[C@@H]1CC2(CCN(C(=O)C3CCCC3)CC2)Oc2ccccc21)Nc1cccnc1 96079950 GURPNOIJHUQSAR-HXUWFJFHSA-N 433.552 4.528 0 40 IJAB Cc1cnc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4csc5ccccc45)CC3)o2)cn1 100156205 HNPJMNRWPPORPK-IYBDPMFKSA-N 433.537 4.754 0 40 IJAB O=c1/c(=C/C=C/c2ccccc2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 147672811 SMMCRXRFWHACMI-VQDZPZHQSA-N 446.575 4.984 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(F)c(F)c2)S1(=O)=O 219185556 LTPGYZHCPJDBJS-UHFFFAOYSA-N 440.471 4.533 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220683540 AZABSQMEGVGDGL-OAHLLOKOSA-N 435.760 4.830 0 40 IJAB Cc1ccccc1N(CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 222553184 ZRVLWVSHEPYJNH-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccc(C)c(C)c1 222637683 KVCBDJWOSFEUGT-JOCHJYFZSA-N 430.614 4.734 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccncc1)c1ccccc1 223419487 HLCZVXJJUOVWAC-HSZRJFAPSA-N 435.955 4.777 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCCc1ccccc1)c1ccccc1 223546247 FANTZRUIQKPRJT-AREMUKBSSA-N 430.548 4.534 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223560650 UUTPHJDBDZAJQP-KRWDZBQOSA-N 435.395 4.912 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(F)cccc1Cl 223640872 VVYGVGZDOWLYRO-MRXNPFEDSA-N 436.980 4.574 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 224110549 YZHILLBQYRFNEG-SANMLTNESA-N 446.566 4.843 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 224183041 VCOLYIXWYITEJD-NRFANRHFSA-N 433.017 4.825 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c(C)c2)cc1 224216855 ILQLUJZQHVAPCV-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 224553587 UACSHRNVYBXJKZ-UHFFFAOYSA-N 428.485 4.668 0 40 IJAB COc1cccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224949626 SNDOKGFSPQRASY-NRFANRHFSA-N 436.596 4.721 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225459224 LRWHIMMUSHUUAO-REWPJTCUSA-N 426.626 4.950 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 225691385 FNXJGZLXLWVNGM-UHFFFAOYSA-N 436.577 4.567 0 40 IJAB O=C(c1cc(Br)ccc1Cl)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225730425 WNNGBFUTGXRQIY-LBPRGKRZSA-N 449.654 4.810 0 40 IJAB O=C(NCCc1ccccn1)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1 257217948 DBGAVGWEOUKJIA-UHFFFAOYSA-N 436.502 4.725 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3ccccc3C(F)(F)F)o2)cc1 408562450 PPWNWVSPZDVRFA-UHFFFAOYSA-N 432.398 4.554 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1cc(Cl)ccc1Cl 408580148 QGOJIYZTOAZRSP-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 408605830 NPWNQXFPFUPPDU-UHFFFAOYSA-N 444.597 4.611 0 40 IJAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)ccc21 408680207 FYTGGQTWFAIMEY-UHFFFAOYSA-N 436.533 4.806 0 40 IJAB CS(=O)(=O)Nc1ccc(-c2csc(NCc3ccc(Br)cc3)n2)cc1 510110456 UQNDWXWVUBRVBT-UHFFFAOYSA-N 438.372 4.556 0 40 IJAB COc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1 643563657 JLLZOKKVTKSRSA-OAQYLSRUSA-N 436.596 4.588 0 40 IJAB Cc1cc2ncn(S(=O)(=O)c3cc(Cl)c(Br)cc3Cl)c2cc1C 1615548591 YGHQYDNZYSWGEX-UHFFFAOYSA-N 434.142 4.959 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccccc2C)c1C 778388 GFRLOCWMZIJHQD-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)c(=O)[nH]c2c1 875374 AYVPHGGXHUJQGZ-UHFFFAOYSA-N 425.573 4.817 0 40 IJAB COc1cc(Cl)c(S(=O)(=O)NCCc2c(C)[nH]c3c(C)cccc23)cc1Cl 1080562 WSBMBKIVTRISPX-UHFFFAOYSA-N 427.353 4.621 0 40 IJAB COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 1224278 NMTIBGGTLUEDJV-UHFFFAOYSA-N 444.560 4.639 0 40 IJAB O=c1c(S(=O)(=O)c2ccc(F)cc2)cn(Cc2ccccc2Cl)c2ccc(F)cc12 2692546 HKUAPCQTTQAQTF-UHFFFAOYSA-N 445.874 4.814 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2703973 IJKCAAFRMMKYGM-HSZRJFAPSA-N 427.456 4.561 0 40 IJAB COc1ccccc1OCC(=O)N(Cc1ccccc1)C(C)(C)C(=O)Nc1ccccc1 3339059 BCXXWPXRDVRADJ-UHFFFAOYSA-N 432.520 4.520 0 40 IJAB O=C(NCc1ccccc1Cl)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8790807 IAOLOVVKVVETAQ-LADGPHEKSA-N 441.918 4.608 0 40 IJAB biogenic O=C(O)CCCCCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Cl)cc1Cl 8856516 GWWBNQFVZPFARK-UYRXBGFRSA-N 449.334 4.526 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2sccc23)cc1 9118085 MJOVEWAOMFFJQT-UHFFFAOYSA-N 435.534 4.532 0 40 IJAB O=C1C[C@](/C=C/c2ccccc2)(C(=O)NC2CCCC2)N1c1ccc(Br)cc1 9129926 UVLRYPZDEIHFRU-WOOPDLCSSA-N 439.353 4.697 0 40 IJAB COc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1 9296418 ZQCVTMRAZXPULL-UHFFFAOYSA-N 448.533 4.742 0 40 IJAB COc1ccccc1NC(=O)Cc1noc(CSc2nc(-c3ccccc3)cs2)n1 9318001 URTKTAQCNDOXOP-UHFFFAOYSA-N 438.534 4.675 0 40 IJAB COc1ccc(-c2noc(CN(C)C(=O)c3ccccc3CCc3ccccc3)n2)cc1 9426407 RVTNFOJRNRWHJD-UHFFFAOYSA-N 427.504 4.803 0 40 IJAB COc1ccc(-c2nc(SCC(=O)NCc3ccco3)c(-c3ccc(OC)cc3)[nH]2)cc1 9674130 CFRIRIWDZIJKGA-UHFFFAOYSA-N 449.532 4.762 0 40 IJAB COc1ccc(-c2nc(CC(=O)N(C)Cc3ccc(Br)s3)cs2)cc1 9713471 UJLGFYFKURQCGZ-UHFFFAOYSA-N 437.384 4.844 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)o1)N[C@@H](c1ccc(F)cc1)c1cccs1 9788776 IVNZCOZJTSCHHA-NRFANRHFSA-N 439.537 4.859 0 40 IJAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(CC)cccc3s2)cc1 9832503 XRIWSAUSZDLFEU-UHFFFAOYSA-N 431.583 4.532 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(C)cc(C)c3C#N)cc2)cc1 10267254 LDHPBOSPNKFLIT-UHFFFAOYSA-N 446.532 4.562 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 10862836 KHRKUAULWYLLDG-XMMPIXPASA-N 427.500 4.577 0 40 IJAB C[C@@H](NC(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)C12CC3CC(CC(C3)C1)C2 12542962 KAKKQGLMIPHLRY-UYTITELCSA-N 435.564 4.728 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NC[C@@H](c3ccco3)N(C)C)cc12 12785643 FBGRHOIEMILNDA-SFHVURJKSA-N 442.972 4.734 0 40 IJAB CN(C(=O)CSCC(=O)Nc1ccc(Br)cc1Cl)C1CCCCC1 12863325 YNBNXYBBMQFOKB-UHFFFAOYSA-N 433.799 4.565 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@H]3CCCc4ccccc43)nc2n1 13119652 USPYHHJQSNLUHN-QFIPXVFZSA-N 443.576 4.841 0 40 IJAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(CCc2cccs2)C4)cc1OC 13655999 JQMSQTXWUYNTIX-UHFFFAOYSA-N 449.528 4.933 0 40 IJAB biogenic C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 13670602 ZTNMXVWBRPIIKS-QGZVFWFLSA-N 440.952 4.513 0 40 IJAB COc1cccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1OC 13995366 VYIHTMPRRUSOMW-RNODOKPDSA-N 427.501 4.500 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1 14068537 YWZOZPHGROQPJN-LJQANCHMSA-N 428.916 4.791 0 40 IJAB O=c1[nH]c(CSc2nnnn2C2CCCC2)nc2scc(-c3ccc(Cl)cc3)c12 14129091 UPYVZBOVNIHTQJ-UHFFFAOYSA-N 444.973 4.699 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 14396302 QAHOURLXFXKIST-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14709574 LQHBDKCCXJPUCU-UHFFFAOYSA-N 441.890 4.648 0 40 IJAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3ccco3)c3cccs3)n2)cc1 15441377 ZILHBXDQMODRKC-GOSISDBHSA-N 440.550 4.675 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 17086342 KTVCUGUOPXPHBF-DEOSSOPVSA-N 437.503 4.785 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(NC(=O)CC)ccc2Cl)c1 17098707 JMJZYTDWWPKHKY-UHFFFAOYSA-N 433.961 4.994 0 40 IJAB Cc1ccc2c([C@H](O)CN3CCC4(CC3)C[C@H](O)c3cc(C)c(C)cc3O4)c(C)[nH]c2c1 19219601 IWTSXYYPRIADLF-BJKOFHAPSA-N 434.580 4.786 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cccnc2)C1 19448861 CTCARPNZRDMYNQ-NDEPHWFRSA-N 441.575 4.738 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@H](c3ccc(Cc4c(F)cccc4F)cn3)C2)s1 19690289 VLZZFXHAFQYIFD-INIZCTEOSA-N 442.535 4.777 0 40 IJAB COc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1OC 20258886 UFPBOYUUQCMZDU-OAQYLSRUSA-N 449.894 4.927 0 40 IJAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1cc(=O)c2ccccc2o1 21226817 KQEWYQGRHYSYNP-VWLOTQADSA-N 432.403 4.897 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C)cc1 21935812 DOUFOIJGYAITGV-VQTJNVASSA-N 434.565 4.760 0 40 IJAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)o1)Nc1cccc2ncccc12 22240927 PFKJTPPXTDKNSM-UHFFFAOYSA-N 429.457 4.900 0 40 IJAB CCS(=O)(=O)N1CCCc2cc(NC(=O)NC(c3ccccc3)c3ccccc3)ccc21 22505171 FUWMTACTIXSCBA-UHFFFAOYSA-N 449.576 4.700 0 40 IJAB CCN(C(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C)c1ccccc1 23127026 LDBQPMVJEIABQZ-UHFFFAOYSA-N 435.574 4.807 0 40 IJAB COc1cc(CN[C@H](C)c2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1CCCC1 25360158 PJZDXCYUOCEGOF-OAHLLOKOSA-N 437.367 4.854 0 40 IJAB COc1ccc(-c2noc(CN3Cc4ccccc4[C@@H](c4ccccc4)C3)n2)cc1OC 25455131 LOAQNDKVDXKUTN-JOCHJYFZSA-N 427.504 4.902 0 40 IJAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 26115093 VXWGKPIHKFGTHA-UHFFFAOYSA-N 432.611 4.570 0 40 IJAB CCOc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1OC(F)F 28330064 SJEFUUPFKPYWDZ-QGZVFWFLSA-N 433.451 4.825 0 40 IJAB Fc1ccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)n2C[C@@H]2CCCO2)cc1 32391270 NJJKCTGEGTYDGM-NRFANRHFSA-N 435.528 4.741 0 40 IJAB O=C(Nc1ccccc1OC(F)(F)F)c1ccc(-n2cnc3ccccc3c2=O)cc1 32837424 ONDVHWMBTHZMKQ-UHFFFAOYSA-N 425.366 4.537 0 40 IJAB CCc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2cccnc2)cc1 35291678 TYVHENQABZBGBM-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB Fc1ccc(-c2nnc(SCc3nccn3Cc3ccccc3)n2C[C@H]2CCCO2)cc1 40067266 PUOBLDZTCKFGIF-OAQYLSRUSA-N 449.555 4.800 0 40 IJAB Cc1ccc(-c2nc(CSCC(=O)Nc3ccc(C(=O)N(C)C)cc3)cs2)cc1 40067399 YOURNGJSESIWOJ-UHFFFAOYSA-N 425.579 4.692 0 40 IJAB Clc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2ccco2)C[C@@H]2CCCO2)cc1 59402168 FHDHMDZGMAKHRU-FCHUYYIVSA-N 441.963 4.805 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@H](c3cc(Cc4ccccc4F)cc(C)n3)C2)s1 72354111 KMRBGCZLWGYORH-IBGZPJMESA-N 438.572 4.946 0 40 IJAB Cc1cc(Cc2ccc(C(F)(F)F)cc2)cc([C@H]2CCN(C(=O)c3cnn(C)c3C)C2)n1 72374776 WZSZTVSNWYSAIG-IBGZPJMESA-N 442.485 4.671 0 40 IJAB CCCN(CC)c1ccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)cc1 84755161 JCPGALOFPWXVDA-UHFFFAOYSA-N 443.975 4.773 0 40 IJAB CCc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c(C(=O)OC)c1-c1ccccc1 102403561 VKKGASBUOOQNLP-SAKMYQHLSA-N 439.533 4.616 0 40 IJAB ClC1(Cl)C2(Cl)[C@@]3(Cl)C4C5(Cl)[C@@]3(Cl)C1(Cl)[C@]5(Cl)[C@]42Cl 104078596 OGEQIWGKGWHXGM-QOKRITCOSA-N 428.184 4.688 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2cc(C)cc(C)c2)o1 216060360 ACWGNEXRSVQJHR-UHFFFAOYSA-N 433.917 4.658 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)cc1OC 216402170 KMLGJSHJFSYKBV-AWEZNQCLSA-N 426.003 4.887 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)ccc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222503533 UYRFFPIDZHBLTM-QGZVFWFLSA-N 433.332 4.624 0 40 IJAB CC[C@H](NC(=O)COc1ccc(I)cc1)c1ccc2c(c1)CCCC2 223110357 SGGQROGVINFJOX-FQEVSTJZSA-N 449.332 4.816 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 223261745 DRRHMODUJXMWIK-SANMLTNESA-N 428.576 4.622 0 40 IJAB CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(C)cc1 223377365 ZSGCKCRKGSUYLS-UHFFFAOYSA-N 438.574 4.721 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106446 AJWVPRYRKOGBJN-QGZVFWFLSA-N 429.026 4.851 0 40 IJAB CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224173140 VCONMHLNAGTXMO-UHFFFAOYSA-N 430.526 4.625 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1C 224492081 DMWPMDBCEGXYBR-UXHICEINSA-N 441.398 4.977 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 224937043 JFEUKZFOMMXVPR-QHCPKHFHSA-N 445.003 4.861 0 40 IJAB COC(=O)c1cc2cc(NC(=S)N[C@@H](CC(=O)O)c3cccc(Cl)c3)ccc2s1 225231805 GOVXFPGBVJDYFL-HNNXBMFYSA-N 448.953 4.844 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(Cl)cc1 225538958 ZQMKATWCQNHQOX-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225611550 BPPBRGWRTNPUOZ-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB COc1ccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)c(C)c1C 257274823 NMUHOGLOIVZUFX-UHFFFAOYSA-N 443.591 4.684 0 40 IJAB Cc1nc(Nc2cccc([C@@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)n2)sc1C 257285085 PFORFKYNZIYYII-NRFANRHFSA-N 440.617 4.866 0 40 IJAB O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 408556940 LBRVTOJUJQEQDK-UHFFFAOYSA-N 428.941 4.920 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1Cl 408601786 HITIDAXAMMLUNI-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1 408670506 QTMRKOQUABYHGS-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(C)cc3)n2)c1 408699034 UGLOOJQVJTWKQQ-UHFFFAOYSA-N 432.455 4.651 0 40 IJAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Br)c1OC 409008415 YCVWVSAGJRKITR-ATVHPVEESA-N 448.338 4.745 0 40 IJAB CC[C@@H](OC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)c1ccccc1 409178314 MEIYEQUSSGDSLP-HSZRJFAPSA-N 436.529 4.787 0 40 IJAB Cc1ccc(C(=O)N[C@H](CC(=O)O)C2CCCCC2)cc1NC(=O)c1ccccc1F 538514192 PTRGGVZVHKRWSI-OAQYLSRUSA-N 426.488 4.540 0 40 IJAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)c1 884136 KEYJRPUGJSYOTD-ZWKOTPCHSA-N 432.402 4.510 0 40 IJAB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccc(F)cc1 917921 ZEUNCZGQMHAMOD-UHFFFAOYSA-N 425.407 4.693 0 40 IJAB Cc1cc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1 1411724 POLFLZWAQXGGRJ-UHFFFAOYSA-N 427.913 4.549 0 40 IJAB CCCCn1c(NC(=O)CC)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2241501 APYAEDJWIQYWNX-UHFFFAOYSA-N 436.537 4.566 0 40 IJAB CCCCc1ccc(-n2c(N)c(C(=O)O[C@@H](C)COC)c3nc4ccccc4nc32)cc1 2378218 AUOAVKOBWQUBET-INIZCTEOSA-N 432.524 4.690 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OCC 2634004 JMJZYFPGJRULPK-UHFFFAOYSA-N 438.446 4.592 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)NCc1ccccc1Cl 3059314 ANIRPRVIDHZCPC-UHFFFAOYSA-N 441.965 4.509 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 3349939 WGAUWALHJSHGFV-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC1CCCCCCC1 3414272 WXFHQMYVNDHTPF-UHFFFAOYSA-N 434.536 4.724 0 40 IJAB Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)CCCCC1 3625547 AONICGUONKRBAY-ACCUITESSA-N 434.536 4.845 0 40 IJAB Cc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c1 4015827 IVKLTXNLNLZXFR-YCIYHOANSA-N 444.328 4.898 0 40 IJAB biogenic CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)NC4CCCCC4)C2)C3)cc1 4237480 ASDHYZJRBKZQPV-PKOBYXMFSA-N 437.609 4.699 0 40 IJAB biogenic,in-vitro C[C@@H](O)c1cccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 8444556 NGFZCYZIFJLMFQ-RGYTYGDFSA-N 436.459 4.911 0 40 IJAB COC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12 9192408 FCLPJSRPCGZYHP-SANMLTNESA-N 440.499 4.572 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238332 DTOMAEGQLGABGB-VQTJNVASSA-N 449.486 4.621 0 40 IJAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(Cl)c(Cl)c1 9413236 RPPDIICXHFXIKC-UHFFFAOYSA-N 437.377 4.839 0 40 IJAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1cccc(OC)c1 9478618 LOQOIAQTIIJGBN-UHFFFAOYSA-N 430.961 4.975 0 40 IJAB CCOc1c(Br)cc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1OC 9986371 IYIKAYXAWZRDSX-UHFFFAOYSA-N 447.281 4.628 0 40 IJAB O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 10040518 TZEKJGWHINPPCT-UHFFFAOYSA-N 433.504 4.679 0 40 IJAB CCOc1ccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3ccc(C)cc32)cc1 10273709 MQXXMLLJLZZOIF-UHFFFAOYSA-N 441.531 4.959 0 40 IJAB CCOc1cc(C(=O)OCc2nc(-c3ccc(C)cc3)no2)cc(OCC)c1OCC 10750186 GHDVSZPSSWRHTA-UHFFFAOYSA-N 426.469 4.598 0 40 IJAB COc1ccccc1CCNC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl 11665726 XFJVOUATNSJZFO-UHFFFAOYSA-N 434.927 4.672 0 40 IJAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1CCCCCC1 12112443 GVMCTQJACOGBNN-UHFFFAOYSA-N 430.570 4.805 0 40 IJAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc32)cc1 12601583 OPTDJFHLNOSYML-INIZCTEOSA-N 430.533 4.552 0 40 IJAB CCN(CC)C(=O)c1cccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1 12605831 GJMRDXWJSPAPHV-UHFFFAOYSA-N 434.867 4.642 0 40 IJAB Cc1ccc(-c2csc3nc(CNc4cccc(N5CCCC5=O)c4)[nH]c(=O)c23)s1 12798121 CVOOPRFWYJQRDG-UHFFFAOYSA-N 436.562 4.760 0 40 IJAB O=C(COCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 12916719 ZMGZYDVLFRCIAN-UHFFFAOYSA-N 443.547 4.546 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)n2)cc1 13007551 FYWLBPAOLALCHI-OAQYLSRUSA-N 438.959 4.584 0 40 IJAB CCOC(=O)c1sc2nc(/C=C/c3cc(Cl)c(OC)c(OCC)c3)[nH]c(=O)c2c1C 13069801 WCDAGEGSZCZQEU-BQYQJAHWSA-N 448.928 4.701 0 40 IJAB CC(=O)c1sc(NC(=O)COc2cccc(Br)c2)nc1-c1ccccc1 13113509 VUNIGGZODZJLIZ-UHFFFAOYSA-N 431.311 4.793 0 40 IJAB COc1cc2c(cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)oc1ccccc12 13129342 XGRHPQVQFQQULQ-UHFFFAOYSA-N 434.448 4.538 0 40 IJAB Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3C(F)(F)F)cc21 13364611 FRZZDCRUKOSQNN-UHFFFAOYSA-N 447.461 4.530 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)c(C)c1 13870583 RRILGDYWIDZEEO-HNNXBMFYSA-N 430.961 4.956 0 40 IJAB CC[C@@H](c1nnc(SCc2nc(-c3cccs3)no2)n1Cc1ccccc1)N(C)C 14137775 PNAKXGBXYJCSBT-INIZCTEOSA-N 440.598 4.743 0 40 IJAB O=C(c1ccc(F)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 15675926 JSZISWYISMIZOX-QFIPXVFZSA-N 439.450 4.692 0 40 IJAB biogenic,in-vitro O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1cccc(Cl)c1 15882147 KGHIOACFPTUPKJ-UHFFFAOYSA-N 442.972 4.978 0 40 IJAB Cc1ccc(C(=O)N[C@H](OC[C@@H]2CCCN3CCCC[C@@H]23)C(Cl)(Cl)Cl)cc1 16041343 ZOLFVJQELZIKQS-JENIJYKNSA-N 433.807 4.702 0 40 IJAB biogenic O=C(OCc1c(Cl)cccc1Cl)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 16383740 GKKJSWHQVVLNIT-ILWKUFEGSA-N 442.298 4.662 0 40 IJAB COc1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2nnc3n2CCCCC3)cc1 16769285 SSHIMDGCIYQQQV-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)N2C(=O)CCSC2=N1 16805207 VGASOQAKIXPHTE-KRWDZBQOSA-N 427.353 4.843 0 40 IJAB Cc1ccc(Nc2nc(N3CCN(c4cccc(Cl)c4)CC3)nc3c2cnn3C)c(C)c1 17025958 SEUWTUPSDLASFV-UHFFFAOYSA-N 447.974 4.704 0 40 IJAB COc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4cccc(F)c4)C[C@H]23)c1 19566339 FEHSVOCIHDELRT-TWJOJJKGSA-N 436.571 4.841 0 40 IJAB COc1cccc(Cc2ccc([C@@H]3CCCN(C(=O)c4cn5ccc(C)cc5n4)C3)nc2)c1 19690347 LDOURCSSBSHYEB-JOCHJYFZSA-N 440.547 4.657 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc([C@H]4CCCN4C(=O)C4CCCCC4)nc32)cc1 19743135 JHPPPXVEZGKPCO-HSZRJFAPSA-N 446.595 4.817 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19831955 AKVHOCABWUMSEQ-UHFFFAOYSA-N 427.548 4.637 0 40 IJAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1Cl 20103555 YNADBAOJFUDMRQ-OAQYLSRUSA-N 445.910 4.510 0 40 IJAB CN1C(=O)C(C)(C)COc2cc(NC(=O)NC(c3ccccc3)c3ccccc3)ccc21 22508244 UYVWCBUQWSXBRK-UHFFFAOYSA-N 429.520 4.979 0 40 IJAB CCc1sc(-c2nnc(CN3CCN(Cc4c(F)cccc4Cl)CC3)o2)cc1C 22785005 PCOLQXGZXBTOAF-UHFFFAOYSA-N 434.968 4.779 0 40 IJAB O=C(CCc1ccccc1O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 24132499 LEOOEWGJDGYXBB-UHFFFAOYSA-N 436.502 4.537 0 40 IJAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26090156 AEEFVDJKYMVEMC-UHFFFAOYSA-N 435.574 4.588 0 40 IJAB COC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc(C)c1-c1ccc(F)cc1 27698702 FWMFUMPTPVZDQE-UHFFFAOYSA-N 429.469 4.919 0 40 IJAB COc1ccccc1OCCSc1nc2ccccc2n1CC(=O)NC1CCCCC1 28304764 MVVOFLWVTIOQBC-UHFFFAOYSA-N 439.581 4.665 0 40 IJAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N1CCC[C@H]1Cc1ccccc1 29981730 QRANLDORBRKGJO-QFIPXVFZSA-N 447.604 4.537 0 40 IJAB CCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@](O)(C(F)(F)F)C1 32100044 HFSAVDWEJISWCQ-JOCHJYFZSA-N 434.458 4.641 0 40 IJAB O=C(N[C@H](c1ccccc1)c1cc2ccccc2o1)[C@@H]1CCCN(C(=O)c2ccco2)C1 32901023 GGZULWWAXZNRCN-HYBUGGRVSA-N 428.488 4.784 0 40 IJAB Cc1nc(SCC(=O)NC(=O)NC2CCCC2)c2cc(-c3ccccc3)sc2n1 32945185 JSCZHZKQAZODSJ-UHFFFAOYSA-N 426.567 4.527 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)cc1C 33249334 KGZRUYVXAQAJLT-UHFFFAOYSA-N 442.968 4.964 0 40 IJAB O=C(Nc1ccc(I)cc1)c1ccc(CN2CCCCCC2)cc1 38834853 VCZOSLBQUAZEMA-UHFFFAOYSA-N 434.321 4.920 0 40 IJAB CCc1nn2c(nnc3c(=O)n(Cc4ccc(C)cc4)ccc32)c1-c1ccc(Cl)cc1 40395889 FYCDJXYLEPPZLK-UHFFFAOYSA-N 429.911 4.679 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 44847826 KUCAVQAXCAVHNE-WXTAPIANSA-N 446.572 4.960 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523130 JFFVHOOTAVMBTE-UHFFFAOYSA-N 432.549 4.759 0 40 IJAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2cccc(C)n2)cc1F 67295824 LCMPQDAJLMAVMC-PNHLSOANSA-N 433.439 4.777 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC[C@H](c2cc(Nc3ccccn3)cc(C)n2)C1 72374882 IPIDKHVVVPFHES-SFHVURJKSA-N 432.524 4.566 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC([C@H](NC(=O)c2ccccn2)c2nccs2)CC1 72394624 SETXVIKDQXGZNA-OOPWQZCMSA-N 432.593 4.825 0 40 IJAB COc1cccc(C(=O)N2CC(C)CN(C(=O)c3cccc(OC)c3)c3ccccc32)c1 84715217 DXRJRZFIXHONFE-UHFFFAOYSA-N 430.504 4.647 0 40 IJAB COC(=O)C[C@@H](c1cccc(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115015 ILJWEARXVABSCD-SFHVURJKSA-N 446.455 4.575 0 40 IJAB biogenic O=C(NCCc1cnn(-c2ccccc2)c1)c1nc(Cl)c(Cl)c(Cl)c1Cl 97594499 VWISNOFTLLXNAO-UHFFFAOYSA-N 430.122 4.853 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1nnn(Cc2ccccc2F)c1-c1ccncc1 206643351 LRPNSTWZJYWEFJ-UHFFFAOYSA-N 441.388 4.799 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 220754375 NJTCLMVJUHUHHK-SFHVURJKSA-N 438.977 4.655 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 222592265 JQHHCUXZNZDNEW-QFIPXVFZSA-N 445.003 4.976 0 40 IJAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)cc(OC)c3OC)N21 222659895 UOYDCFULGWUGNR-JEBQAFNWSA-N 448.386 4.841 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(C)c3)cc2)cc1 224568648 ACEZNWZQBOPPKV-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 224772063 IVJOHGUICWOWEP-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1Cl 225439299 MRVUSPMDECLALJ-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=S)Nc1ccc(Cl)cc1 225466407 VYZNWDBSSTXAFS-UHFFFAOYSA-N 437.750 4.981 0 40 IJAB COc1cc(CNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)ccc1OC(C)C 225532309 VCRXIIWCDKNTIK-UHFFFAOYSA-N 441.597 4.595 0 40 IJAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1 225923733 YWAGAOISQYVCBE-NRFANRHFSA-N 428.598 4.685 0 40 IJAB COc1ccc(CCc2nc(N3CCCC[C@H]3CCc3ccccc3)ncc2C(=O)O)cc1 257232127 GJMZUQDBRVOMSS-QFIPXVFZSA-N 445.563 4.960 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5ccc(F)cc5[nH]4)C3)o2)c1 257321803 WDHRKDVFPBJSQB-GOSISDBHSA-N 433.483 4.914 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)N2N=C(C3CCCCC3)C[C@]2(O)C(F)(F)F)cc1 409098700 JJYAFMHWYTVUBB-NRFANRHFSA-N 426.479 4.782 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C 409170146 UGZAJLUZZOAPLD-UHFFFAOYSA-N 425.316 4.967 0 40 IJAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC 409227386 YFQGQYIFROERBP-STZFKDTASA-N 425.506 4.793 0 40 IJAB Cc1cc2nc3s/c(=C\c4ccccc4OCc4cccc(F)c4)c(=O)n3c2cc1C 409394175 WUBOYXKNAZXQQH-QRVIBDJDSA-N 430.504 4.792 0 40 IJAB C[C@@H](c1ccccc1)N1C[C@]2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O 585104840 USVJYXWSPOVLSY-MBSDFSHPSA-N 432.486 4.518 0 40 IJAB Cc1cc(S(=O)(=O)N2CCC(c3ccc(Cc4ccccc4F)cn3)CC2)ccc1F 585176614 VAVSCZYRNLDNNM-UHFFFAOYSA-N 442.531 4.827 0 40 IJAB O=C(NCCC(c1ccccc1)c1ccccc1)C1CCN(c2ccc(C3CC3)nn2)CC1 606440588 FVUDPUYFGZAUPI-UHFFFAOYSA-N 440.591 4.909 0 40 IJAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C(C)C)cc1 783154 ZDTLOLLUWXNNLN-DEOSSOPVSA-N 444.535 4.854 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Br)c2)sc(C)c1C 954552 YVLMJIKLDWTXBK-LLVKDONJSA-N 426.332 4.710 0 40 IJAB CCOc1ccccc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 1365756 MDOXTSCVSHKKEZ-HXUWFJFHSA-N 449.473 4.566 0 40 IJAB CC(=O)c1cccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 1380064 UCYYQXYGQZWAAK-JOCHJYFZSA-N 436.533 4.991 0 40 IJAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1O 1625315 UTHMPSYIYGYNOS-UHFFFAOYSA-N 435.520 4.666 0 40 IJAB Cc1c(CCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2096632 ZTTAMRHNTCJOKO-DEOSSOPVSA-N 447.487 4.673 0 40 IJAB biogenic COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC 2106299 UWRQLAGOUKFNKV-YMVVMYQSSA-N 425.569 4.889 0 40 IJAB biogenic Cc1ccc(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2327167 INESZUAHCCGFSC-UHFFFAOYSA-N 425.467 4.533 0 40 IJAB CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3ccccc3n2)n(-c2ccccc2)n1 2636629 RYHMNCBZZRQKEK-UHFFFAOYSA-N 428.492 4.514 0 40 IJAB CCc1ccc2ncc(C(=O)c3ccccc3)c(S(=O)(=O)c3ccc(OC)cc3)c2c1 2692664 HSYOXOHSXIYMCL-UHFFFAOYSA-N 431.513 4.870 0 40 IJAB CCc1ccc(-c2cc(C(=O)NCCCN(C)C)c3cc(Br)ccc3n2)cc1 2773649 CWDFHZFCEFXYNW-UHFFFAOYSA-N 440.385 4.908 0 40 IJAB C[C@@H]1CN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)C[C@@H](C)O1 3265621 XSIXBLLQKSBIHS-HUUCEWRRSA-N 425.326 4.914 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nnc1N1CCCCC1 8710477 YPBQKLPTZRZDQH-UHFFFAOYSA-N 447.564 4.723 0 40 IJAB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1nc(-c2ccc(Br)cc2)cs1 9075471 LUXQYJBKOJLKOU-KRWDZBQOSA-N 447.310 4.871 0 40 IJAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(Br)c1 9409248 WSYQOUPVROTGPA-FQEVSTJZSA-N 426.314 4.890 0 40 IJAB Cc1ccc(-c2noc(CSc3nc(-c4ccccc4Br)n[nH]3)n2)cc1 9783067 IWZPEQPWFORCKT-UHFFFAOYSA-N 428.315 4.885 0 40 IJAB Clc1ccc(-c2nnc(SCc3cn4ccccc4n3)n2C[C@@H]2CCCO2)cc1 9834216 FJZIKNAFRDEKTK-SFHVURJKSA-N 425.945 4.718 0 40 IJAB C[C@@H](c1nnc(S[C@H](C)C(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)N(C)C 9847520 NEFPLXCRVFJUGL-DLBZAZTESA-N 445.608 4.516 0 40 IJAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N[C@H](C)CCc1ccccc1 9951994 ZXICKWSSRHKRFN-CVEARBPZSA-N 426.611 4.960 0 40 IJAB COc1ccc(-c2cc(NC(=O)[C@@H]3CC(=O)N([C@@H](C)c4ccccc4)C3)ccc2OC)cc1 10027855 NEYJBQCHPXWMHX-GHTZIAJQSA-N 444.531 4.919 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3Br)c2)cc1 10327886 LFHBLOFVRGBZMP-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CC(C)CC[C@H](C)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 11385992 YUVHJKJIHWCKLZ-HNNXBMFYSA-N 447.988 4.724 0 40 IJAB CCOc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1Br)O[C@H](C)C2 11571463 ZWYHGKCANFYEKQ-LLVKDONJSA-N 440.721 4.842 0 40 IJAB COc1ccc(OC)c(NC(=O)Nc2ccc(Nc3cc(OC(C)C)nc(C)n3)cc2)c1 11613290 SUEVAAUENKUXGE-UHFFFAOYSA-N 437.500 4.977 0 40 IJAB Cc1ccc(NC(=O)NC(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)c(C)c1 12569712 NNZAGGCBEBPOOK-UHFFFAOYSA-N 441.582 4.956 0 40 IJAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)C1 12586365 DIGCLQOPIQREFC-HXUWFJFHSA-N 448.588 4.878 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)Cc3cccc(Cl)c3)o2)cc1 12643112 UHYMGHXUMAXFQQ-UHFFFAOYSA-N 444.988 4.987 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)CCC(=O)N5)o3)cc2C1 14141894 UOTMTNMRWSIPBH-LBPRGKRZSA-N 439.562 4.783 0 40 IJAB Cc1nc2cc(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)ccc2n1-c1ccccc1 14399734 WFAQJVLJDNQYEA-DEOSSOPVSA-N 439.494 4.726 0 40 IJAB CC(C)[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 15026920 LIMMFQRSBLLIAY-QFIPXVFZSA-N 446.341 4.697 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c(OC)c1 16261616 HWADMZJHAUSWCK-QFIPXVFZSA-N 435.520 4.723 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc12 16599092 KDTCHYINOBRULT-NRFANRHFSA-N 436.556 4.626 0 40 IJAB C[C@H](NC(=O)c1ccccc1F)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 16891127 ZMUYOBKNTITZLC-GAJHUEQPSA-N 441.547 4.708 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1 17010527 CGKBASZNQOOYOY-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)c1 17249097 OKTRFGUXSYCOGU-UHFFFAOYSA-N 446.532 4.994 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCN2C(=O)Cc2ccc(OC)c(F)c2)n1 19525641 FFKMWQXRSCHVAZ-OAQYLSRUSA-N 434.515 4.545 0 40 IJAB CNC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)CCc2ccccc2)C1 19591439 DXXUQQKVZWEQGK-SANMLTNESA-N 432.589 4.555 0 40 IJAB COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3C(=O)c2cc3cc(F)ccc3[nH]2)cc1 19713853 QXALXQHQLGTAMN-RPWUZVMVSA-N 449.526 4.502 0 40 IJAB Cc1ccccc1CN1CCCC[C@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 19764965 YMQBOPGLMLKNRK-DEOSSOPVSA-N 432.543 4.890 0 40 IJAB CCn1cc(C(=O)N[C@H](C)c2cccc(Br)c2)c(=O)c2cc(Cl)ccc21 22235041 PQPSDYDVQFPMAK-GFCCVEGCSA-N 433.733 4.928 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)Nc3nc(CN4C[C@H](C)C[C@@H](C)C4)cs3)n2)cc1 22295730 IPJFEHGVUZCNSJ-IAGOWNOFSA-N 439.585 4.551 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)ccc2C)c2ccccc2)cc1 22315094 QHGCCVUHTWKROV-NRFANRHFSA-N 436.577 4.685 0 40 IJAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1 22920905 DHTDNFYZLNCEPW-LICLKQGHSA-N 439.603 4.546 0 40 IJAB C[C@@H](NC(=O)Oc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23181486 RUQKSNZSRCZIAH-WZONZLPQSA-N 439.556 4.928 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C[C@H]1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21 23382490 TZEAFKOGRLUWSK-NRFANRHFSA-N 445.910 4.510 0 40 IJAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23982695 XJUXLTZEOIYCDO-UHFFFAOYSA-N 434.590 4.686 0 40 IJAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccccc1N1CCCC1 28010287 XJGBQXUMKHLGKT-UHFFFAOYSA-N 448.592 4.542 0 40 IJAB Cc1cc2oc(C(=O)NC[C@H](c3ccccc3Cl)N3CCOCC3)c(C)c2cc1C 28287384 QZWUCCFQPGKLHK-OAQYLSRUSA-N 426.944 4.815 0 40 IJAB CCc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)N2CCCCC2)cc1 28402780 FTKUAAVQKZOSRG-QHCPKHFHSA-N 432.564 4.929 0 40 IJAB CCn1c(CN2CCCCCC2=O)nnc1SCc1nc(-c2cccs2)oc1C 29397116 PKXFPDJOXOQZTH-UHFFFAOYSA-N 431.587 4.518 0 40 IJAB COc1cc2sc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)nc2cc1Cl 32126480 SMXRHZKFUPSXJZ-UHFFFAOYSA-N 442.349 4.747 0 40 IJAB COc1cc(OC)cc(C2=N/C(=C\c3ccc(OC)c(OCc4ccccc4)c3)C(=O)O2)c1 35045405 LZPQBTWKOUUHGO-JJFYIABZSA-N 445.471 4.636 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 35684731 MLMPAKUCJOCZMN-QGZVFWFLSA-N 446.385 4.629 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 35897952 MVFHNQUZSRRWHB-NEPXVJNWSA-N 439.533 4.588 0 40 IJAB CCc1cc(C(=O)NCCc2ccccc2)c2c(C3CC3)nn(-c3ccc(F)cc3)c2n1 36621743 VMRJYRJEQVNPAI-UHFFFAOYSA-N 428.511 4.972 0 40 IJAB CN(Cc1nnc2n1CCCCC2)c1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 48375495 FSAITVYYFUPCLI-UHFFFAOYSA-N 445.596 4.586 0 40 IJAB C[C@H](C(=O)Nc1nc2ccc(Cl)cc2s1)n1nc(-c2ccc(F)cc2)ccc1=O 49059712 ULRRLGDMMVAQBZ-LLVKDONJSA-N 428.876 4.512 0 40 IJAB Cc1ccc(CNC(=O)CSc2ncccc2-c2nc(-c3ccc(C)cc3)no2)cc1 49407053 GSKZKCDISXRTNT-UHFFFAOYSA-N 430.533 4.824 0 40 IJAB Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1cccc(N2CCOC2=O)c1 58308531 UHTAFVPRGDGHAI-UHFFFAOYSA-N 439.468 4.657 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)c(Cl)c1 59294087 HOVKBNHJZPEZMS-UHFFFAOYSA-N 427.913 4.929 0 40 IJAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N[C@H](C)c4ccccc4)ccn3n2)cc1 67261016 BUMJCUXSQVLKKQ-LJQANCHMSA-N 428.536 4.554 0 40 IJAB Cc1ccc2c(c1)N(C(=O)CSc1nccn3nc(-c4ccc(C)c(C)c4)cc13)CCO2 67289908 ISNZIFVGKIDQCX-UHFFFAOYSA-N 444.560 4.839 0 40 IJAB Cc1cc(-c2ccc(N)nc2)cc([C@H]2CCCN(C(=O)CCOc3ccccc3C)C2)n1 72353709 WVJJFSVROCGJQP-NRFANRHFSA-N 430.552 4.518 0 40 IJAB COc1cccc(N(C)CCC(=O)N2CCC[C@@H]2c2cccc(Nc3cccc(C)n3)n2)c1 72375866 CTEMWBRIMAGRMO-HSZRJFAPSA-N 445.567 4.727 0 40 IJAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100800104 ZTWPZFHRGYWZSE-FMTLSIPGSA-N 429.536 4.711 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100965283 FNXDNSGHGPRESQ-IVCQMTBJSA-N 441.572 4.582 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C(=O)N1c1ccccc1 102766445 XQPYJQKPUOHFLY-HBMCJLEFSA-N 438.405 4.757 0 40 IJAB Cc1cc(=O)oc2cc(NC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)ccc12 107679963 LSUWOCJKWBMPGR-JOCHJYFZSA-N 426.472 4.601 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C 223414108 XAFXYZIRYOLWNK-OAHLLOKOSA-N 443.396 4.562 0 40 IJAB COCc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 223421851 LWPRTMUOSBGGBN-RUZDIDTESA-N 432.545 4.860 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl 223725406 INEMEAZMEMCXHQ-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB Cc1ccc(C(=O)N2CCc3ccccc32)cc1NS(=O)(=O)c1ccc(Cl)cc1 224054197 SZEGBBJOJRFFTN-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)ccc1Cl 224192756 PWNSBKFWESGQPT-JOCHJYFZSA-N 443.952 4.811 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)cc3)c(Cl)c2)cc1 224249520 LIERNBVISXWRMY-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 224615026 LKIQWPNKGPKCHP-FCHUYYIVSA-N 447.951 4.803 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(OC)cc1 224814717 KYDIEACTZCXUQF-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1F 224894974 NCLXRNKSVNOZCA-CDNPAEQRSA-N 436.556 4.687 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225215949 PGHZFTZXXQBYRI-IBGZPJMESA-N 437.367 4.706 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225237843 FTDMJHLALTULMM-SJORKVTESA-N 434.552 4.530 0 40 IJAB COc1ccc(OC[C@H](C)NC(=S)Nc2ccc(Br)c(Cl)c2)cc1 225266538 UUGKEAZHQBOFHI-NSHDSACASA-N 429.767 4.865 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225567791 UVBKTNSQLMVTHD-LJQANCHMSA-N 430.976 4.749 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 225667141 KWGBKZANZIENQI-QVKFZJNVSA-N 436.930 4.883 0 40 IJAB COc1ccc(-c2nc3ccc(N(C)C(=O)C(F)(F)F)cc3o2)cc1Br 226271910 BGBXNWDKQQBCJI-UHFFFAOYSA-N 429.192 4.791 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@H](c3cccc(Nc4ncccc4C)n3)C2)cc1 257250404 JMJKCGVKAUDSPP-NRFANRHFSA-N 430.552 4.876 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CN(C(=O)c3ccccn3)CCO2)n1 257269450 MPYONTHJMBKTTR-JOCHJYFZSA-N 441.453 4.608 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)ccc1Cl 408547243 XMGRFPPTVYSWKH-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(COc3ccccc3C)o2)ccc1Br 409150266 ARJOQVYNBDELBL-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB COC(=O)c1cc(NC(=O)CSCc2ccccc2Br)ccc1Cl 409273510 YQDWWUCETNBORE-UHFFFAOYSA-N 428.735 4.761 0 40 IJAB CCCc1c(C(=O)N2Cc3ccccc3[C@@H](C(=O)OC(C)(C)C)C2)cnn1-c1ccccc1 1640332912 GXLFNRWXDQIHAE-QHCPKHFHSA-N 445.563 4.906 0 40 IJAB COCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 2060999947 APRCFCGICLIMMD-UHFFFAOYSA-N 426.465 4.589 0 40 IJAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 786306 BSURONCXVYZXGN-UHFFFAOYSA-N 444.560 4.906 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)OCC(=O)c1ccccc1 938555 QELCZGUAHYELJE-UHFFFAOYSA-N 435.530 4.514 0 40 IJAB COc1ccc2cc(CN(C(=S)N[C@H](C)c3ccccc3)C3CCCC3)c(=O)[nH]c2c1 1224593 PWEBWSCXASNDOE-QGZVFWFLSA-N 435.593 4.917 0 40 IJAB COc1cccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 1243505 MPTKOCJDKIFPLC-UHFFFAOYSA-N 436.924 4.966 0 40 IJAB O=c1oc2ccccc2n1P(=O)(Oc1ccc(Cl)cc1)n1c(=O)oc2ccccc21 1615986 TYICZEUUYKBVGU-UHFFFAOYSA-N 442.751 4.739 0 40 IJAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NC1CCCCC1 2065662 SMQOPZICLQRXOA-UHFFFAOYSA-N 431.252 4.598 0 40 IJAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCC(C)C)c(Cl)c3N2)cc1 2306788 FKDYYKLGUBCKAU-KBPBESRZSA-N 430.858 4.591 0 40 IJAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccccc1-c1ccccc1 2628208 IEUZRGCKINUHPK-UHFFFAOYSA-N 431.473 4.863 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)N(CCc2ccccc2)Cc2ccccc2)c1C 2644332 VDMAUFSJPZHLMN-OAQYLSRUSA-N 446.547 4.651 0 40 IJAB CCCCCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)cc1 3170733 NYWFUBSCPMESLB-UHFFFAOYSA-N 426.542 4.780 0 40 IJAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1 3293187 PDNKTKCFQIXBCR-UHFFFAOYSA-N 442.519 4.765 0 40 IJAB CCCCCn1c(=S)[nH]c2cc(C(=O)NCCSCc3ccccc3)ccc2c1=O 3631173 GQAXTDRQAPZBTB-UHFFFAOYSA-N 441.622 4.912 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)N(C)C)cc1 8941842 OOHNLXQWDXVPAR-QFIPXVFZSA-N 446.576 4.642 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2 8959852 XKYIWJIMABBQTQ-UHFFFAOYSA-N 425.872 4.913 0 40 IJAB COc1ccccc1CN(Cc1cccs1)C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 9245790 ORMMQKIGRAMYPA-QHCPKHFHSA-N 436.577 4.740 0 40 IJAB COc1cc(C(=O)Oc2cc(-c3ccccc3)c3oc(=O)sc3c2)cc(OC)c1OC 9408840 JWWHYGUZLOEPJW-UHFFFAOYSA-N 438.457 4.767 0 40 IJAB Cc1ccc(CNC(=O)[C@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 9586060 XSPDEHQXUDYFDA-INIZCTEOSA-N 449.601 4.898 0 40 IJAB Cc1cc(C)n2c(SCC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)nnc2n1 9645840 JGIGFPHEDMZKLN-IBGZPJMESA-N 447.589 4.713 0 40 IJAB Nc1nc2n(n1)[C@H](c1cccc(Br)c1)C[C@@H](c1ccc(Br)cc1)N2 9833743 UXVOVXQLKMWCKU-GJZGRUSLSA-N 449.150 4.532 0 40 IJAB CCOC(=O)C1=C(C)N(C)[C@H]2C=CC(OC(=O)C(c3ccccc3)c3ccccc3)=C[C@H]12 11565800 IUPRIJXDPRTPLU-GOTSBHOMSA-N 429.516 4.583 0 40 IJAB COc1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)c1 11689938 ANTMGEZAHRMPAQ-UHFFFAOYSA-N 425.448 4.645 0 40 IJAB Cc1cc(-c2cnn(CCNC(=O)[C@H](C)Cc3cccs3)c2-c2cccs2)on1 12258692 HYPQTPAHHBPDDW-CQSZACIVSA-N 426.567 4.632 0 40 IJAB O=C(COc1cccc(Oc2ccccn2)c1)Nc1cc2c(cc1Cl)OCCCO2 12527414 BPWPFRJQESTWEA-UHFFFAOYSA-N 426.856 4.706 0 40 IJAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCc1csc(-c4ccccc4Cl)n1)(C3)C2 12598838 IQBBOAOVPXWUPJ-IWENEADUSA-N 444.984 4.982 0 40 IJAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 12781006 QZISEOJMSRFHLI-UHFFFAOYSA-N 431.483 4.787 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)o2)cc1 12825151 BEUJGKYGYFDCDT-IBGZPJMESA-N 446.547 4.882 0 40 IJAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C(C)=O)c1 12981664 FSZKFQVKQJAKRL-GOSISDBHSA-N 439.364 4.686 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CC1 14348162 VXKIOGIAZBYOQF-UHFFFAOYSA-N 445.897 4.863 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)[C@H]2CC23CCC3)C1 19449047 UHGHTIPUJZDGHM-UFHPHHKVSA-N 430.592 4.830 0 40 IJAB CCN(C(=O)Cc1nc2c(C)cc(C)cc2[nH]1)[C@H]1CCO[C@@H](c2ccc(CN(C)C)cc2)C1 19711807 XSTNZCXPTJTIFW-LADGPHEKSA-N 448.611 4.553 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 19754998 LDTPCHAKFWBOIL-QHCPKHFHSA-N 448.542 4.508 0 40 IJAB Clc1ccccc1-c1nnc([C@H](c2ccccc2)N2CCN(c3ccccn3)CC2)o1 20509649 MJOPWGJGXCMLTM-QFIPXVFZSA-N 431.927 4.697 0 40 IJAB Cc1cccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)n2)c1 20899955 YFXPDANDXMORKK-LJQANCHMSA-N 438.487 4.704 0 40 IJAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccccc32)cc1 21343562 DTADATKGBPMRGZ-MHZLTWQESA-N 429.516 4.710 0 40 IJAB Cc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccccc1Cl 22112351 NGPYFLOCTLXUCO-UHFFFAOYSA-N 439.766 4.988 0 40 IJAB CCCn1c(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccc21 22240754 KIRWWQYONMTVJZ-UHFFFAOYSA-N 431.462 4.715 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 22393358 IPARYZZQLYELJY-UHFFFAOYSA-N 448.516 4.521 0 40 IJAB COc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(C(C)(C)C)cc1 23641317 WXPHJRJZUWQUIM-OIQJVACTSA-N 441.524 4.594 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1C(=O)N1CCC(C)CC1 26118372 XRQSLTYLPBMCAE-UHFFFAOYSA-N 432.611 4.698 0 40 IJAB O=C(CCc1ccc2c(c1)OCO2)NCc1cn(-c2ccccc2)nc1-c1ccccc1 27131551 OAZYIHDZKSBCGS-UHFFFAOYSA-N 425.488 4.517 0 40 IJAB Cc1c(C(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N2CCOCC2)oc2ccc(F)cc12 28291637 HVGSIGXYJOVXIY-JOCHJYFZSA-N 438.543 4.981 0 40 IJAB COc1cccc([C@H](NC(=O)COc2ccc(Oc3ccccc3)cc2)c2nccn2C)c1 29097740 CWGDHSKNFONMRI-VWLOTQADSA-N 443.503 4.506 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 30750910 SJFHZCFDZHBJJF-SFHVURJKSA-N 438.549 4.686 0 40 IJAB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 32610407 UMZVDJQWMNWHIF-CABCVRRESA-N 440.327 4.673 0 40 IJAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1SCC(F)(F)F 32754818 QKJOMSJDVYUZMX-UHFFFAOYSA-N 426.504 4.612 0 40 IJAB CCC(CC)c1nnc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)s1 32994584 RQELGKHTISJZKL-NGOBRMJYSA-N 430.618 4.588 0 40 IJAB COc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccc(C)cc2n1 33026533 SHZSVEGJRAEQDH-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB CC(=O)NCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1 34537110 MHJOIBBNTOKQJP-UHFFFAOYSA-N 447.512 4.725 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C)C2)c(C)c1 34836385 BTELNYJYDNYGNI-GOSISDBHSA-N 434.989 4.613 0 40 IJAB O=C(NC[C@H](O)c1ccccc1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCC2 36356875 AITDBXZSZYVUAR-LOSJGSFVSA-N 440.543 4.593 0 40 IJAB COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@H]3c3cccnc3)c2c1 36367186 HLHGNKDXPZERQB-AREMUKBSSA-N 449.514 4.750 0 40 IJAB COc1ccc(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)cc1S(=O)(=O)NC1CCCC1 36739552 XJSTYIJMSJKPMH-QGZVFWFLSA-N 444.597 4.531 0 40 IJAB CC(C)n1ncc2c(C(=O)N(C3CC3)[C@@H](C)C3CC3)cc(-c3ccc4c(c3)OCCO4)nc21 48311997 WPATWKHJPHYNLI-INIZCTEOSA-N 446.551 4.854 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1ccc(C(F)(F)F)cc1 49550273 QSXGVHZSSQQZHD-QGZVFWFLSA-N 444.413 4.887 0 40 IJAB CN(C)CCN(C(=O)c1c[nH]c2ccccc12)c1nc2ccc(OC(F)(F)F)cc2s1 56902259 XMWBPGSCUGYWHU-UHFFFAOYSA-N 448.470 4.885 0 40 IJAB O=C(Nc1ccc(CCN2CCOCC2)cc1)c1cnc(-c2ccccc2Cl)s1 64934259 XVBSVNQEYLSOGA-UHFFFAOYSA-N 427.957 4.591 0 40 IJAB O=C(Nc1cc(NC(=O)N(C[C@@H]2CCCO2)C[C@H]2CCCO2)ccc1F)C1CCCCC1 65477884 ZQWAJKLKBYNATA-BGYRXZFFSA-N 447.551 4.536 0 40 IJAB CC(C)CN(C[C@@H](O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1 72289137 XIUIMHGVQRTYQW-HSZRJFAPSA-N 444.597 4.626 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OCC)CC3)[nH]n2)cc1 72331245 ZEAUHYRWLCNUED-UHFFFAOYSA-N 448.567 4.617 0 40 IJAB Cc1nn(C)c(C)c1CCC(=O)N1CCC(c2onc3c2C[C@@H](C(C)(C)C)CC3)CC1 72392426 WVRYZSUPLGLVHK-IBGZPJMESA-N 426.605 4.515 0 40 IJAB COc1cc2c(cc1NC(=S)N1C[C@@H]3C[C@@H](C1)c1cccc(=O)n1C3)oc1ccccc12 100755452 QBXBSIWWDJBJHG-HOTGVXAUSA-N 445.544 4.572 0 40 IJAB biogenic COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(Cl)cc1Cl 105093610 FFYXLPBJLASGGX-MRXNPFEDSA-N 427.740 4.750 0 40 IJAB COc1ccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 113965695 XFQGIZRXSPKLAK-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222900740 IAMIAOHJURVTHZ-SFHVURJKSA-N 430.589 4.699 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1c(Cl)cccc1Cl 223046876 RHVGPCIAXWHYQQ-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 223222792 HPEQKEXJSJWEBJ-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CSc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccc(C)cc2)c1 223376679 HOPIPLHHUFCAIN-UHFFFAOYSA-N 438.574 4.721 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223469809 WAPYVABEFCGNOB-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 223546195 CWOQDOPTYIGPTD-SANMLTNESA-N 446.547 4.500 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 225128612 WIEYBMGMUFMIOU-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CCOc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1 225275365 MNADQSOQGARQTB-NKFKGCMQSA-N 448.588 4.975 0 40 IJAB CC(=O)NCc1ccc([C@H]2CCCN2Cc2ccccc2OCc2cccc(F)c2)nc1 257244187 IKGRVSADLMSPDV-RUZDIDTESA-N 433.527 4.773 0 40 IJAB CCc1nn(C)c(C(=O)N2CCC[C@@H](c3cc(-c4cccc(OC)c4)cc(C)n3)C2)c1C 257335709 YLMUYNQDNGLQLW-HXUWFJFHSA-N 432.568 4.690 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260947531 WGKVQCLFPBQZFE-IIBYNOLFSA-N 449.016 4.559 0 40 IJAB CC1=CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408689503 YIVAJVHNRQQADU-UXHICEINSA-N 443.330 4.892 0 40 IJAB CC[C@@H]1Oc2cc([C@@H](C)NC(=O)N3CCC[C@@H](c4cc5ccccc5[nH]4)C3)ccc2NC1=O 608743024 UGSVYQSDXOHWQV-HFXUHXBXSA-N 446.551 4.928 0 40 IJAB Cc1cncc(CN2CCC(N3C(=O)NCCc4ccccc4[C@H]3c3ccccc3)CC2)c1 1615530234 TZRZHJPGOJBWRR-HHHXNRCGSA-N 440.591 4.712 0 40 IJAB O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1 538363 CFOYBMUYCBSDAL-UHFFFAOYSA-N 446.041 4.988 0 40 IJAB in-man COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1nc(-c2ccc(Br)cc2)cs1 1426421 LUXQYJBKOJLKOU-QGZVFWFLSA-N 447.310 4.871 0 40 IJAB O=C(CSc1nnc(NCc2ccccc2)s1)NCc1ccc(Cl)cc1Cl 3450310 KFYVLQSXWUNNBR-UHFFFAOYSA-N 439.393 4.866 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)N(C)c1ccccc1 3450731 LDVFFKYHOLTDDD-GOSISDBHSA-N 429.545 4.588 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 8438903 AUVJSPNSTYUXKM-STQMWFEESA-N 433.291 4.851 0 40 IJAB COc1ccc2c(-c3cc4ccc(OCC(=O)C(C)(C)C)cc4oc3=O)cc(=O)oc2c1 8790213 ACBWVAZROVHGOT-UHFFFAOYSA-N 434.444 4.569 0 40 IJAB biogenic COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@]32C)cc1 9137053 MVXQDENMQVYYIK-FBLLAGFSSA-N 448.906 4.790 0 40 IJAB CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc21 9170491 RYQQTOAXCUGINR-UHFFFAOYSA-N 444.597 4.801 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)cc1 9427617 ZSOGOZDZJOOCJA-UHFFFAOYSA-N 445.610 4.976 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2Cl)NC(=S)N1 9443175 TZGLBQLYSOKWHZ-INIZCTEOSA-N 425.863 4.790 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccnc2)N1c1nc2ccc(F)cc2s1 9446611 CPMRKENDQJYILX-LJQANCHMSA-N 429.432 4.687 0 40 IJAB O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1ccc(Cl)cc1Cl 9633345 IQNJXZMDNCHODM-UHFFFAOYSA-N 442.513 4.822 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccncc1 9812766 KVGCJTJSODAQJE-UHFFFAOYSA-N 446.374 4.552 0 40 IJAB Cc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2OCC(=O)N2CCCC2)c1 9847275 MFYRWZMPSXKIMS-SANMLTNESA-N 441.531 4.767 0 40 IJAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 9849455 CBRUFTWLEKFXCE-VCHYOVAHSA-N 425.897 4.805 0 40 IJAB O=C(NCC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1)c1ccc(Cl)cc1 10235891 DLKUONMHRHUGIO-UHFFFAOYSA-N 448.375 4.739 0 40 IJAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccc2c(c1)OCCCO2 12782430 PSAJWPIJZXNYNR-UHFFFAOYSA-N 443.834 4.538 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc(C)c1C 12868767 MXBSOARELATDDO-OAQYLSRUSA-N 436.581 4.848 0 40 IJAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c1C 12978618 NRUFVIIIBZPZCB-UHFFFAOYSA-N 441.984 4.568 0 40 IJAB COc1ccc(OC)c2c1CN(c1ncnc3scc(-c4ccc(F)cc4)c13)C[C@H]2O 13127846 PPKCGYRFJHQKOM-QGZVFWFLSA-N 437.496 4.568 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2ccccc2Cl)cc1 13131164 LZVGDVDGRGVITL-UHFFFAOYSA-N 437.927 4.671 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2Br)n1CC(C)C 13512289 LIRVOEDGVVAEIJ-UHFFFAOYSA-N 449.374 4.996 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccccn1)N(C(=O)c1ccc(Cl)nc1)c1ccc(F)cc1 13563935 DWPDFYZWDBYIGD-FQEVSTJZSA-N 440.906 4.572 0 40 IJAB COc1ccc(CCNC(=O)c2cc3ccccc3n2CC(=O)c2ccccc2)cc1OC 13565072 KBTBHDFHJIURRU-UHFFFAOYSA-N 442.515 4.514 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)N2CCCC2)cc1 14157511 SDNQMDUCAUOBQS-XMMPIXPASA-N 449.599 4.711 0 40 IJAB O=C(COC(=O)c1ccc(COc2ccccc2)o1)Nc1ccc(SC(F)F)cc1 15151046 MNFAVKYQGMWXHF-UHFFFAOYSA-N 433.432 4.969 0 40 IJAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)ccc21 15243482 IJGPBZNDPZXSIP-UHFFFAOYSA-N 447.560 4.914 0 40 IJAB O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NCc1cccs1 15398926 LCSYUKZMYGWJOU-UHFFFAOYSA-N 425.893 4.870 0 40 IJAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1F 17101735 VQLNCKQQDIHUIZ-UHFFFAOYSA-N 437.902 4.694 0 40 IJAB COc1ccc(-c2ccc(CN3CCC[C@@H]([C@@H](NC(C)=O)c4nccs4)C3)cc2)cc1 19020964 HUSFNUKPERIBAJ-ISKFKSNPSA-N 435.593 4.908 0 40 IJAB O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2Cc2cnn(C3CCCCC3)c2)N1 19713913 YDNNLIVYEISBBF-PZUNEJSGSA-N 438.591 4.772 0 40 IJAB CC(C)NC(=O)c1cc([C@H]2CCN(C(=O)CCCc3ccc(F)cc3)C2)nc2ccccc12 19761714 JCEOPTZOGUMJOM-FQEVSTJZSA-N 447.554 4.851 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3c(C)[nH]c4ccc(F)cc34)C2)ncc1C(=O)N1CCCCC1 19763253 MJKVQXXMUROAEK-IBGZPJMESA-N 449.574 4.720 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20489346 HLYKOFRACWARBA-UHFFFAOYSA-N 436.533 4.657 0 40 IJAB CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1 20611627 MXFYSMKRJKCVTF-OAHLLOKOSA-N 433.346 4.715 0 40 IJAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCCC2)o1 21659816 SBHCXIULMJRJDZ-SFHVURJKSA-N 444.329 4.572 0 40 IJAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(Cc2nc3ccccc3s2)CC1 23982583 REGIVSLDALLKMR-UHFFFAOYSA-N 438.553 4.517 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2Cl)cc1 26780004 ZSMZPJYKYFZDTG-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1C[C@@H](C)O[C@H](C)C1 27024526 BQPKXVPAXXLYNN-IAGOWNOFSA-N 444.468 5.000 0 40 IJAB Cc1ccccc1CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 32641054 XBLIPABNJDUCIZ-ROUUACIJSA-N 441.405 4.577 0 40 IJAB Cc1nc(N2CCN(Cc3c(C)noc3C)CC2)c2c(-c3cccs3)csc2n1 32911797 UWYPXIRXXVEJBV-UHFFFAOYSA-N 425.583 4.655 0 40 IJAB Cc1ccc(N(Cc2ccccc2)C(=O)C2CCN(C(=O)NCc3ccco3)CC2)cc1 32913105 VEVPOXRAAMSSBT-UHFFFAOYSA-N 431.536 4.743 0 40 IJAB COc1ccc(OC)c(NC(=O)COc2cccc(-c3nc(-c4ccc(C)cc4)no3)c2)c1 33012366 GXMOYBSRHUFNDX-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CNc3ccccc3OC)C2=O)cc1OCC 33348746 COUFNKDFHAVJGZ-MOSHPQCFSA-N 428.510 4.599 0 40 IJAB Cn1c(SCc2ccc(OCc3ccncc3)cc2)nnc1[C@@H]1COc2ccccc2O1 48366703 RBFMEOCIXUSTHW-QFIPXVFZSA-N 446.532 4.594 0 40 IJAB Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1NS(C)(=O)=O 58406688 DKTLPQIVEPKWLE-UHFFFAOYSA-N 437.546 4.896 0 40 IJAB COc1cccc(-c2noc(-c3nn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)c1 64949899 YOZKHVLRACLLJU-UHFFFAOYSA-N 430.851 4.765 0 40 IJAB COc1cccc(CN2CCC([C@H]3CC=CCN(Cc4ccccc4)C3=O)CC2)c1OC 72371058 VYBGQUMDQCKAGL-XMMPIXPASA-N 434.580 4.521 0 40 IJAB COC(=O)c1nc(NC(=O)c2sc(C)nc2C(C)C)sc1CCc1ccccc1 96230739 ADEPRQYLYAVDQP-UHFFFAOYSA-N 429.567 4.856 0 40 IJAB Cc1cc(C)c2c(CC(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnccn5)o4)CC3)coc2c1 100156146 YFZZFSRPVMCLPA-HDICACEKSA-N 445.523 4.522 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 223208006 HAROEMCNWUPXCA-RUZDIDTESA-N 448.994 4.967 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 223754542 AQZOVAMSFMPALA-XZOQPEGZSA-N 430.533 4.710 0 40 IJAB CN(c1cccc(C(=O)Nc2c(F)cccc2F)c1)S(=O)(=O)c1ccc(Cl)cc1 224272362 DZMSAEAPMBGQDF-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)n1-c1cccnc1 224427918 IAXPZBCQSHDMDA-GOTSBHOMSA-N 429.524 4.892 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 224838662 AIERUFKNCLINDX-GOSISDBHSA-N 430.976 4.786 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224968535 ZVCIEEBKDGVSOB-SFHVURJKSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225452570 IWKZWWGYHRJTPD-OAQYLSRUSA-N 435.395 4.912 0 40 IJAB Cc1ccnc2ccc(C(=O)N3CCC(N4CCC[C@@H]4COCc4ccccc4)CC3)cc12 225630952 ZTSKGTPSAGTRRH-RUZDIDTESA-N 443.591 4.829 0 40 IJAB C[C@H](NC(=O)CCc1nc(-c2ccc(Br)cc2)no1)c1ccc(Cl)cc1 225821241 LQCABKRDKRDYGV-LBPRGKRZSA-N 434.721 4.963 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257228369 FTOANZWPQOZEHL-HSZRJFAPSA-N 432.499 4.816 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1 408562946 SMJDUSYSCIXKJZ-UHFFFAOYSA-N 432.398 4.554 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408593831 NQHZPYQQMDDRQO-HSZRJFAPSA-N 436.577 4.647 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)O)n[nH]1 408633548 ZYPQRQYJQJWTGT-DHDCSXOGSA-N 433.873 4.587 0 40 IJAB C[C@@]1(O)CCN(CCCc2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 514288924 DHCQVJJRVUWMTC-UNCTUWKVSA-N 446.566 4.755 0 40 IJAB biogenic,in-vitro COc1ccc(NC(=O)C2(N(C=O)CCc3c[nH]c4ccccc34)CCCCC2)c(OC)c1 575443871 OYXVUCRCEZEUAZ-UHFFFAOYSA-N 449.551 4.528 0 40 IJAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 874678 UQKLDDWQYVRKIN-NRFANRHFSA-N 439.556 4.662 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)cc12 926965 UQCINKNZPGCNKE-UHFFFAOYSA-N 448.615 4.972 0 40 IJAB CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1 1774650 PSZMVNBKOWOGNH-KRWDZBQOSA-N 426.465 4.549 0 40 IJAB COc1cccc(OCCOc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2OC)c1 2180174 JNKHAQIBYBAWRF-PXLXIMEGSA-N 445.471 4.506 0 40 IJAB Cc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2769037 AGHSRUDOCZHHSV-UHFFFAOYSA-N 449.352 4.978 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)Cn3cc(C(F)(F)F)ccc3=O)cc2)cc1 3438716 YSOISVQXURHHMB-UHFFFAOYSA-N 432.398 4.697 0 40 IJAB O=C(c1c2c(nc3ccccc13)CCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3460016 NQFOJHWWONYXHZ-UHFFFAOYSA-N 425.454 4.705 0 40 IJAB CC(C)CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 8235324 YMDBKDBABBPCKT-QHCPKHFHSA-N 425.554 4.523 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cccn2-c2ccccc2)C1=O 8450574 LYYPYYFGEXHAKV-XSFVSMFZSA-N 431.517 4.769 0 40 IJAB Fc1ccc(-c2noc(CSc3nnc(N4CCCCC4)n3-c3ccccc3)n2)cc1 8710482 BXGDIISCEOCWCI-UHFFFAOYSA-N 436.516 4.739 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc2c1=O 8938243 WLVJTBUJGZYPFJ-HZPDHXFCSA-N 427.545 4.550 0 40 IJAB Cc1c(C(=O)N2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)oc2ccccc12 9054198 GQRPBPGJPWDKAL-AWEZNQCLSA-N 428.414 4.823 0 40 IJAB Cc1nc(-c2cccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)c2)cs1 9076675 AEXHXLJWMAVMBW-KRWDZBQOSA-N 425.941 4.759 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 9282641 MHAKUHMWSYWHOG-HSZRJFAPSA-N 426.472 4.872 0 40 IJAB O=C(Cc1ccc(Cl)cc1)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9568948 GWSVTFOPAFKZBQ-UHFFFAOYSA-N 431.348 4.666 0 40 IJAB COc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c1 9804727 SOWISZCTAFHTEX-MUUNZHRXSA-N 437.495 4.856 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc(NC(C)=O)cc3)n2)c1 9833824 WSQHSORXYOGLOT-UHFFFAOYSA-N 443.550 4.517 0 40 IJAB COc1ccc(Cl)cc1Nc1nc2nonc2nc1Nc1cc(Cl)ccc1OC 9861047 KSXAPFVOGATHMU-UHFFFAOYSA-N 433.255 4.824 0 40 IJAB O=C(CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc2c(c1)OCCCO2 11074062 OIDPYAFURLZJTQ-UHFFFAOYSA-N 430.504 4.608 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21 12180565 ITJANTNBJWIKLG-UHFFFAOYSA-N 440.952 4.875 0 40 IJAB O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O)C1CCCCC1 12376085 TVAFZXIPTZAGHY-QFIPXVFZSA-N 435.490 4.563 0 40 IJAB O=C(Nc1ccnn1Cc1cccs1)c1cc(-c2ccc(Br)cc2)on1 12409372 JSPBRXWZDKANKU-UHFFFAOYSA-N 429.299 4.663 0 40 IJAB COc1ccccc1-c1nc(Cn2ccn3nc(-c4ccc(Cl)cc4)cc3c2=O)c(C)o1 12414776 XMLVKCMIGYFJFB-UHFFFAOYSA-N 446.894 4.837 0 40 IJAB COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(Br)o2)c2ccccc2)c1 12566664 RTVXUHCKSYHPKY-GOSISDBHSA-N 430.254 4.588 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12637097 CHQAZPKXLWNPKJ-NRFANRHFSA-N 438.553 4.503 0 40 IJAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCc3ccccc32)c1 12688745 GACLSXRYDRZEOU-UHFFFAOYSA-N 425.488 4.759 0 40 IJAB CN(Cc1ccc2ccccc2c1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 12745961 FRTISKCTUFXDIN-GDLZYMKVSA-N 449.554 4.919 0 40 IJAB CCCOc1ccccc1OCC(=O)Nc1ccnn1Cc1ccc(Br)cc1 12757912 ZWRMEKKKGIJVOQ-UHFFFAOYSA-N 444.329 4.500 0 40 IJAB Cc1ccc([C@@H](NCC(=O)NC2CCN(Cc3ccccc3)CC2)c2cccs2)cc1 12766993 GADGSAWEAJMXJS-AREMUKBSSA-N 433.621 4.516 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1ccccc1Cl 12870770 FESUXRKOSAQVEP-HXUWFJFHSA-N 440.956 4.638 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1OCC 13002544 CJULPMPJKFQHHM-MRXNPFEDSA-N 446.594 4.662 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(F)cc1F)CC2 13061523 DSJGINBYEPUAJQ-HSZRJFAPSA-N 444.503 4.630 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 14121150 RWCMKKOIZTXGJO-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB COc1ccc(Br)c(C(=O)N(C)Cc2cc(Br)ccc2OC)c1 14129029 BAPWWDUQKHVEPS-UHFFFAOYSA-N 443.135 4.501 0 40 IJAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14673337 MKKAKDGYMVWUDC-UHFFFAOYSA-N 445.306 4.565 0 40 IJAB CCN(CC)c1ccc(NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)c(C)c1 15883316 GDCGYXXSFGJJFL-UHFFFAOYSA-N 440.547 4.852 0 40 IJAB COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC 15953654 UWRQLAGOUKFNKV-BBVWWWHTSA-N 425.569 4.889 0 40 IJAB biogenic Cc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccccn3)ncc2-c2ccncc2)C1 19236769 KMCZMIWIFGODET-NRFANRHFSA-N 435.531 4.929 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccn(-c3ccc(F)cc3)c2)C1)C1CCC1 19400753 FXDUFJUKFZXYSZ-ATIYNZHBSA-N 446.570 4.881 0 40 IJAB CCOc1ccc([C@@H]2N[C@H](c3ncccc3C)Cc3cc(OC)c(OC)cc32)cc1OC 19519858 SPUOSCHMHAEURP-FNZWTVRRSA-N 434.536 4.791 0 40 IJAB COc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccsc4)C[C@H]23)cc1 19557791 XSCVWWQARQAYOU-UBFVSLLYSA-N 432.589 4.887 0 40 IJAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1ccc(OCc2ccccc2)cc1 19643908 QHNODOYJSVKBMM-UHFFFAOYSA-N 445.588 4.988 0 40 IJAB Cc1ncsc1C(=O)N1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 19694378 OZNUETIDJBSCDQ-GOSISDBHSA-N 441.988 4.995 0 40 IJAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCCC2=O)cc1 20111530 NXDHXWRPQUNWPG-UHFFFAOYSA-N 437.392 4.779 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(C)cc2C)cc1 20235004 OGTUDAVWYMGAGE-NRFANRHFSA-N 436.577 4.685 0 40 IJAB Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccc2c(c1)OCCCO2 21723296 ZKWINHVSQZJKCG-UHFFFAOYSA-N 432.343 4.698 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 26098118 FBZMDOGOEUDDGR-UHFFFAOYSA-N 438.571 4.720 0 40 IJAB COc1ccc(S(=O)(=O)Oc2ccc(Oc3ccc(C)cc3)cc2)cc1NC(C)=O 26236097 GPHYKUCYNMWAGW-UHFFFAOYSA-N 427.478 4.522 0 40 IJAB Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)n2)cc1 33012668 NJPZKLWQVKXSJK-IBGZPJMESA-N 438.487 4.704 0 40 IJAB O=C(CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12)Nc1ccccc1C(F)(F)F 35290808 MYTIHQGCORYAOD-UHFFFAOYSA-N 437.834 4.909 0 40 IJAB CCN(CC)CCn1c(NC(=O)Cc2csc(-c3ccsc3)n2)nc2ccccc21 36394770 SDFBIPAVFVZENN-UHFFFAOYSA-N 439.610 4.744 0 40 IJAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 40132473 MOMRVLKUUMVLKM-MRXNPFEDSA-N 429.488 4.772 0 40 IJAB Cc1cc(C)c2c(=O)cc(CSc3nnc(COc4ccccc4Cl)n3C)[nH]c2c1 41077335 VEHJPLWILDHEGF-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB COc1ccc2c(c1)[C@@H](C(=O)O)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 63772359 DSYPAGRDOKEPBN-QHCPKHFHSA-N 429.472 4.628 0 40 IJAB Cc1ccc(N2CCN(Cc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)C[C@@H]2C)cc1 68741475 MGNHOCXYAYGZBV-FQEVSTJZSA-N 442.538 4.544 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCCN2C(=O)Cn2c(C)nc3ccccc32)n1 72372614 QVWNUHCSSJCYPX-QHCPKHFHSA-N 444.514 4.690 0 40 IJAB O=C(CSc1ccc(F)cc1)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 77177491 QYCNEZHXPIJUCE-AWEZNQCLSA-N 431.533 4.982 0 40 IJAB C[C@@]12CC3CC(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)(C1)C[C@@](C)(C3)C2 102572908 TZCMPJAJEZTQEO-QZDDBKFASA-N 445.610 4.879 0 40 IJAB CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1S2 169679615 SHYRRKJDDPPDAL-KISNFGTJSA-N 435.998 4.779 0 40 IJAB COc1cc(CNC(=O)COc2ccc(Br)cc2Cl)ccc1OC(C)C 218944575 UBSTUQPPGFQVON-UHFFFAOYSA-N 442.737 4.594 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1)S(C)(=O)=O 222512881 RBHQNSWYLFSASY-UHFFFAOYSA-N 441.258 4.660 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1 222563891 PJTFZBJOTXBIHW-OFNKIYASSA-N 426.626 4.684 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1C 223224507 APXLWGMYQNFEKM-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224265611 NBIRFAIOQQBFLU-LJQANCHMSA-N 430.976 4.689 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1C 224277077 MJHXNBXIKDWATC-IBGZPJMESA-N 430.976 4.525 0 40 IJAB CN(Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)c1ccccc1 224405803 QNQNFVXWJOQHSD-UHFFFAOYSA-N 430.529 4.913 0 40 IJAB CN(C)c1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)[C@@H]2[C@H]3CCCC[C@H]32)n1 248092763 FYUQBNNNJXEJTB-ZZYHAFTGSA-N 441.579 4.570 0 40 IJAB CCOc1ccc(COC)cc1CN1CCO[C@H](c2cccc(Nc3cccc(C)n3)n2)C1 257341649 ZLHJOJGTXBDAIL-DEOSSOPVSA-N 448.567 4.647 0 40 IJAB CSc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1C(=O)N1CCCCCC1 260572747 SXJFZZJFHORPLY-QGZVFWFLSA-N 444.622 4.565 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)c2)c(C)c1 408642902 PREHCIGNQUHADU-OAQYLSRUSA-N 441.531 4.856 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 408695701 TXKWTDPTRZHAAT-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB CCOC(=O)C1=C(C)N(C)C(SC)=N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 408730149 FSSVCSWGKXQBFV-QFIPXVFZSA-N 440.565 4.817 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccccc2F)cc1 409061661 ZFVBTPITMMOYPS-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB Cc1cccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c3ccccc32)c1 409099946 RYZQYOAWXIAZTC-WSDLNYQXSA-N 448.544 4.986 0 40 IJAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(I)c1OCC 409114694 PUHQANJWMSNZRN-ZROIWOOFSA-N 435.261 4.581 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N(CC)CC)nc3sc(C)c(C)c3c2=O)cc1 409208777 DHUHUVLKFJRNDY-UHFFFAOYSA-N 429.611 4.587 0 40 IJAB CCCCc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 409300702 AEMFZDRAOZANHG-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB O=C(Cc1cccc(OCc2cccc(Cl)c2)c1)Nc1cccc(-c2nc(O)n[nH]2)c1 552284129 VYVVXRUAZBYPOH-UHFFFAOYSA-N 434.883 4.591 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1ccc(F)cc1 643564642 XDAUTIQNQVLFEV-QFIPXVFZSA-N 440.559 4.556 0 40 IJAB C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccccc2)[C@@H]1CNC(=O)Nc1cccc(C(F)(F)F)c1 1775964099 RQYJLZPCCMEQNU-JWOSDPRPSA-N 445.485 4.900 0 40 IJAB biogenic,in-vitro CN(C)Cc1cnc(Nc2cccc(C3CCN(C(=O)C4CCCCC4)CC3)n2)s1 2037836293 YSKXVCHBCDEGOM-UHFFFAOYSA-N 427.618 4.630 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccccn1 1362462 MCDXMKSDIQNOCF-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)c12 2092288 XLKFGMLQPYTTDF-JOCHJYFZSA-N 437.492 4.835 0 40 IJAB biogenic Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 2648040 ZAGMJXTWXWQYKQ-WOJBJXKFSA-N 444.531 4.598 0 40 IJAB Cc1cc(=O)oc2cc(NC(=O)CSc3nccc(-c4ccc(Cl)cc4)n3)ccc12 2806430 SPSCJKYCBGYAOX-UHFFFAOYSA-N 437.908 4.943 0 40 IJAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C2=O 3280571 UVQLZGFGPPUDBI-DGIBIBHMSA-N 446.762 4.722 0 40 IJAB O=C1OCC[C@@H]1Sc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1 3382099 CAGUZENNAAJXNQ-HNNXBMFYSA-N 426.544 4.583 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(Oc2ccccc2)cc1 3422473 FGCFCCCGFSJESA-UHFFFAOYSA-N 448.500 4.803 0 40 IJAB CC1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)CC1 3600242 MOSHWECYERAACN-UHFFFAOYSA-N 445.654 4.803 0 40 IJAB COc1ccc(-c2noc(COc3ccc(Cl)cc3Br)n2)cc1OC 3647631 WKOVQJSNPUKNIL-UHFFFAOYSA-N 425.666 4.749 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)NC12CC3CC(CC(C3)C1)C2 8438145 NRKQKSKGPAONEU-UHFFFAOYSA-N 443.179 4.919 0 40 IJAB Cc1c(Cl)cccc1-c1ccc(CNCCSc2nnnn2-c2ccccc2)o1 8613511 MMZPFENYZISTGD-UHFFFAOYSA-N 425.945 4.766 0 40 IJAB aggregator COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H]2CCCN2c2cc(C(F)(F)F)ccc21 8781593 MBGJBGOAJFNMMQ-CQSZACIVSA-N 446.878 4.545 0 40 IJAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1c(Cl)cccc1Cl 8881494 GDBMEBOOUXEDAX-UHFFFAOYSA-N 435.229 4.532 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c12 8943383 SCULFNFMQMIMQS-JTQLQIEISA-N 436.990 4.661 0 40 IJAB CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2OC)c2ccccc21 8951218 NRAJQZOTJHYXBD-JZJYNLBNSA-N 437.499 4.692 0 40 IJAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)cc1 9403106 KNEULBKHEDJQEU-UHFFFAOYSA-N 440.521 4.692 0 40 IJAB O=C(NC1CCCCCC1)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 9460343 QGZCUVPPFGAJSD-UHFFFAOYSA-N 445.368 4.518 0 40 IJAB Cc1ccccc1N1C(=O)c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2C1=O 9492908 USHBGCSKEYPLPZ-UHFFFAOYSA-N 428.532 4.742 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1cccc(NC(C)=O)c1 9513960 PWJRUDIXVMXRLY-UHFFFAOYSA-N 438.549 4.956 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)c1ccc2c(c1)CCCC2 9514995 FUNSZDZNJFZOBW-OAHLLOKOSA-N 441.000 4.984 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccnc4)n3C3CC3)n2)cc1 9578831 FPZHRZCSVDJWKA-UHFFFAOYSA-N 448.577 4.838 0 40 IJAB CC1(C)N=C(SCC(=O)Nc2ccc(Br)cc2F)C(c2ccccc2)=N1 9599224 LZNMQRZCMBVXEL-UHFFFAOYSA-N 434.334 4.897 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1CCC[C@@H](c2nc3ccccc3s2)C1 9642213 GAZMRURTKNRCAL-OAHLLOKOSA-N 426.563 4.566 0 40 IJAB CCOc1ccc(-c2cnc(NCc3cccc(Br)c3)n2CCOC)cc1 9720970 HFWLQFMBLJWJMJ-UHFFFAOYSA-N 430.346 4.970 0 40 IJAB C[C@H](NC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)c1cccs1 9762455 FDLAFYJEOZUPGG-SFHVURJKSA-N 431.561 4.511 0 40 IJAB O=C(CCC(=O)c1ccc(Br)cc1)NCc1csc(-c2ccccc2)n1 10893727 BVWRGGMMVGZFGZ-UHFFFAOYSA-N 429.339 4.852 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1C 11444410 WDPCJQYIRXNTRC-UHFFFAOYSA-N 432.835 4.630 0 40 IJAB O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1ccccc1OCCOc1ccccc1 12137191 APGRRJRSORAPNJ-QHCPKHFHSA-N 433.504 4.955 0 40 IJAB COc1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 12285072 WQXQHNGLFPYYDO-RUZDIDTESA-N 432.545 4.764 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(Cl)ccc3C)c3ccccn23)cc1 12342162 YWLDOTFWSCZZBV-UHFFFAOYSA-N 433.895 4.975 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc1 12681086 RVAVDWQNFXTZHA-UHFFFAOYSA-N 439.515 4.999 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1 12850580 GDDXHQCCFBUNQF-VQTJNVASSA-N 444.457 4.790 0 40 IJAB CCOCCCn1c(S[C@H](C)c2nc(C(C)C)no2)nc2sc(C)c(C)c2c1=O 12904956 FTKOTPJNVWOMRC-CQSZACIVSA-N 436.603 4.861 0 40 IJAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1CNCCCOC[C@@H]1CCCO1 13112752 AKKRLVFSYYFMST-HNNXBMFYSA-N 446.806 4.875 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1C 13128823 CULZSERDJZGMNT-UHFFFAOYSA-N 433.537 4.884 0 40 IJAB Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 13669559 BPGKGHQYKBVDLG-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCOc1ccc(CCNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1OCC 14889525 SECFCHILKMQSIF-UHFFFAOYSA-N 441.959 4.663 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)Nc1ccccc1 15318938 LPPRANJUKTWKSV-AMDXRBSFSA-N 431.875 4.871 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c1C 18355549 BOEXPSREIYYRKU-MRXNPFEDSA-N 438.528 4.711 0 40 IJAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)c4ccccc4F)C[C@H]23)cc1 19557655 ICIZWLFFZPEXBM-RGSZASNESA-N 444.550 4.965 0 40 IJAB Cc1occc1-c1nc(NC2CCN(Cc3cccc(F)c3)CC2)ncc1-c1cnccn1 19583066 NOZHUNXOHOMRSR-UHFFFAOYSA-N 444.514 4.718 0 40 IJAB CC[C@H](C)c1ccc(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 19635615 ZCOKUYPXTXPRKT-ZDUSSCGKSA-N 442.428 4.623 0 40 IJAB Cc1cc(C)nc(NC(=N)N(CCc2c[nH]c3ccccc23)C(=S)Nc2ccccc2)n1 19722871 ZIMFHHGATHDUJX-UHFFFAOYSA-N 443.580 4.863 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3C)cc2)c1 20020181 KABLNIQOQJERDY-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4cccc(C)c4C)cc3n2)cc1Cl 20610871 QMUXCQMDCIINKR-UHFFFAOYSA-N 436.899 4.717 0 40 IJAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccccc4)no2)n1C1CCCC1)OCO3 21708744 DIKYTGSXAVMWFR-UHFFFAOYSA-N 448.504 4.583 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCCC3)no2)cc1 21805278 PMGPBHHUTNYCSJ-JOCHJYFZSA-N 439.943 4.961 0 40 IJAB CN(Cc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1Cl 22457630 JXEGQOVGFDVSJO-UHFFFAOYSA-N 440.693 4.525 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1nc(-c3ccsc3)no1)CC2 23983311 LCAUNPGHITVAQA-QHCPKHFHSA-N 433.533 4.963 0 40 IJAB COc1ccccc1-n1c(SCCCn2ccnc2C)nc2cc(Cl)ccc2c1=O 32933466 HKSFCIPLHOAYOT-UHFFFAOYSA-N 440.956 4.735 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1 35314061 VPGDCPNNTXHVMJ-GFCCVEGCSA-N 444.969 4.514 0 40 IJAB Cc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccc3nccnc3c2)C1 36393650 ZSIUGBCAOXAPBY-XMMPIXPASA-N 446.507 4.617 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1c2ccnn2[C@H](C(F)(F)F)C[C@@H]1C1CC1 36613807 SBYXPHWQQAFCJT-HIFRSBDPSA-N 434.245 4.888 0 40 IJAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc4[nH]ccc4c3)c3ccccc3C(=O)N2C)cc1 40288222 PISFEASUNGHCOR-BJKOFHAPSA-N 425.488 4.726 0 40 IJAB O=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)NC(c1ccccc1)c1ccccc1 44002340 AHXRFVWRZNTJEH-BUHFOSPRSA-N 443.547 4.620 0 40 IJAB COc1ccc(CNc2c(S(=O)(=O)c3ccccc3)cnc3ccc(OC)cc23)cc1 49421531 LYEZDDKNRSXTLE-UHFFFAOYSA-N 434.517 4.697 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1 57316871 WCEGWKBNLMCCFD-UHFFFAOYSA-N 437.628 4.926 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488825 SOUXHTRFIMFMAL-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB O=C(Nc1cc(NC(=O)c2ccc(C(F)(F)F)nc2O)ccc1F)c1ccsc1 58426111 XANQZXHSLRHESZ-UHFFFAOYSA-N 425.363 4.511 0 40 IJAB Cn1cc(-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)c(=O)c2cc(F)ccc21 64963721 PTPLJYNNDWCCHM-UHFFFAOYSA-N 427.435 4.974 0 40 IJAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3ccc(C)c(Cl)c3)oc12 67294123 LXAMKTZHAHVYTR-PIHGLKBESA-N 426.900 4.544 0 40 IJAB CCN([C@@H](c1ccc(Br)cc1)c1cccnc1)S(=O)(=O)c1cccc(F)c1 72313067 HXFCQNLLBBIHMN-FQEVSTJZSA-N 449.345 4.783 0 40 IJAB CN(C(=O)c1cccnc1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1 72396522 QATQJYNMNCDWPV-UHFFFAOYSA-N 446.576 4.951 0 40 IJAB Cc1cccc([C@H]2CCCN2C(=O)C(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)c1 78648522 KXUGMQXVJGPYRH-HXUWFJFHSA-N 442.441 4.502 0 40 IJAB O=C(c1cc2cc(F)ccc2s1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 101323064 YHPZZICBCMFQHY-IAGOWNOFSA-N 429.538 4.650 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 113940238 KMOUEERCDHOKFE-GJZGRUSLSA-N 443.396 4.642 0 40 IJAB COC(=O)C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923478 CDAUSDISIHTTHK-KBUNMLHLSA-N 446.584 4.746 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 195530670 APDHZTJOKCUNND-ZHPDPMBESA-N 434.915 4.823 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 222587428 ANNYKQCCUWUPKL-QFIPXVFZSA-N 430.976 4.668 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1NC(=O)C(C)C 223683492 IRQMCLOWQFZOEY-SFHVURJKSA-N 448.610 4.584 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 223898943 JIZGJJPCVLRDNI-KRWDZBQOSA-N 446.563 4.674 0 40 IJAB CN(Cc1ccco1)C(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224105599 LYIRWDYCZOFJGT-UHFFFAOYSA-N 439.320 4.659 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224150162 XXOGSEFPUWTRJP-KRWDZBQOSA-N 445.401 4.632 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCC3CCCCCC3)c2)cc1 224263542 SCQQYHAGBCOCEN-UHFFFAOYSA-N 428.598 4.910 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224820066 ILLJHHWYSPGUBV-LJQANCHMSA-N 442.600 4.925 0 40 IJAB O=C(O)CN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 224945942 JQVRAQHNWLDRBZ-UHFFFAOYSA-N 444.336 4.595 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 225048990 KLEGIVUFURYWHH-SFTDATJTSA-N 426.626 4.869 0 40 IJAB Cc1ccc(NC(=S)NCCCSCc2ccc(F)cc2)cc1N1CCCC1=O 225616405 ZONCKJNMHYLOHI-UHFFFAOYSA-N 431.602 4.871 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)c1 225621997 OHEKFJZINOUGHW-CQSZACIVSA-N 436.346 4.846 0 40 IJAB CCOc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(Cl)cc2)O1 257233929 GRKFTHFLNAXMSF-ZDXQCDESSA-N 445.943 4.853 0 40 IJAB Cc1csc(Nc2cccc([C@@H]3CN(Cc4cn(C)c5ccc(F)cc45)CCO3)n2)n1 257252674 JVRIVVIHLJCGGG-NRFANRHFSA-N 437.544 4.794 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408588237 DACZNHPDUKSNLM-HXUWFJFHSA-N 449.359 4.522 0 40 IJAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)cc(OC)c3OC)S2)cc1 408782149 IALBCGSPNJDSOQ-PLMLNFJUSA-N 449.370 4.628 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Cl)c1O 409052579 KRCZYACEENEAQE-BOPFTXTBSA-N 437.876 4.699 0 40 IJAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3c(C)[nH]c4ccccc34)C2=O)c1 409157353 ITGMXAFRLVVOKT-YBFXNURJSA-N 437.546 4.873 0 40 IJAB O=C(Nc1ccc(SCCS(=O)(=O)Cc2ccccc2)cc1)c1ccc(F)cc1 526052407 JGROMBNNORJGFX-UHFFFAOYSA-N 429.538 4.785 0 40 IJAB CCCc1onc(C)c1C(=O)N1CC[C@]2(C1)c1cccn1-c1ncccc1N2CCC(C)C 585107446 WDDPLEZUTHFFAJ-SANMLTNESA-N 447.583 4.729 0 40 IJAB COc1ccccc1OCc1cc(C)c(C(=O)NCc2cc3ccc(C)cc3nc2O)o1 585295369 WWYNACDNVARESL-UHFFFAOYSA-N 432.476 4.668 0 40 IJAB O=C(Nc1ccccc1Cl)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1 606440926 VQRNTJCQGMMUMM-UHFFFAOYSA-N 440.906 4.647 0 40 IJAB O=C(c1ccncc1)N1CCCCCCCNCc2cc(NCc3cccnc3)ccc21 643576517 OEMIROTVTSZROX-UHFFFAOYSA-N 429.568 4.789 0 40 IJAB CC(C)C(=O)N1CCCCCCCN(CC2CCOCC2)Cc2cc(C(=O)O)ccc21 643583065 MOIKTTYVNUDRFN-UHFFFAOYSA-N 430.589 4.567 0 40 IJAB CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1 687444 KCJLFRUZGDRCGV-UHFFFAOYSA-N 432.343 4.711 0 40 IJAB COc1ccc(CCNC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc1OC 1026404 LRZLGWDFUGZGAT-UHFFFAOYSA-N 439.562 4.597 0 40 IJAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C)nnc2-c2ccncc2)cc1 1223922 AVTUDSFRHJNLJD-QGZVFWFLSA-N 445.548 4.766 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)c1ccco1 1380037 NBKCKBHVZKHNFO-OAQYLSRUSA-N 426.513 4.923 0 40 IJAB CN(C1c2ccccc2Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1 1865403 DZHJDPNUCJALPV-UHFFFAOYSA-N 430.323 4.965 0 40 IJAB Cc1nn(-c2nnc3c4cc(Br)ccc4n(C)c3n2)c(C)c1Cc1ccccc1 2306261 SSLGVMAPSJVCKL-UHFFFAOYSA-N 447.340 4.672 0 40 IJAB CC(C)CCNC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc12 2334095 UAQWVKBAIXFNKE-UHFFFAOYSA-N 425.895 4.724 0 40 IJAB Brc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1 2453355 OEBLRRBDXZBLMS-UHFFFAOYSA-N 426.093 4.638 0 40 IJAB COc1cc2c(cc1NC(=O)COC(=O)CCOc1ccccc1C)oc1ccccc12 2617414 WUOWLTPUTAKOEC-UHFFFAOYSA-N 433.460 4.854 0 40 IJAB O=C1CN(C(=O)CSc2nc(-c3cccs3)cn2-c2ccccc2)c2ccccc2N1 2621119 CARQTCMLYABESD-UHFFFAOYSA-N 446.557 4.678 0 40 IJAB Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)s2)cc1C 2643466 QYSCJMDMXUUERA-CYBMUJFWSA-N 428.539 4.747 0 40 IJAB CCCOC(=O)c1ccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)cc1 2740726 MGEHYEOHNXORDJ-UHFFFAOYSA-N 438.277 4.970 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1 3018773 UYPPQVXIBQXKQU-CAZKKTPXSA-N 430.301 4.590 0 40 IJAB biogenic CC(C)C[C@H](C(=O)OCc1cnc(-c2ccccc2)s1)N1C(=O)c2ccccc2C1=O 3331286 SAXBGTAERWPOHO-HXUWFJFHSA-N 434.517 4.564 0 40 IJAB Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)s2)c(C)c1 3451468 MEEIZAVBSDLFGH-AWEZNQCLSA-N 442.566 4.789 0 40 IJAB COc1cccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1 5688251 CDFGLMNBLHSDCT-DEOSSOPVSA-N 427.548 4.733 0 40 IJAB COc1ccccc1OC[C@H](COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1 5722607 XQKVKEPGAZLAQW-HXUWFJFHSA-N 436.464 4.940 0 40 IJAB Clc1ccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)cc1 8603895 LJCXFCSRBDPWAQ-UHFFFAOYSA-N 429.867 4.939 0 40 IJAB CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1 8690213 VUQKOJNPWJBCBA-UHFFFAOYSA-N 433.483 4.529 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)n1nnc2sc3c(c2c1=O)CCCC3 8844177 KUTJEIVUFGOOFY-HNNXBMFYSA-N 446.532 4.724 0 40 IJAB CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9309602 ZPNSOLOXSDYRGJ-DNQXCXABSA-N 439.544 4.916 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1ncnc2ccccc12)c1ccccc1 9496540 FACNVOFNKDQXAH-KRWDZBQOSA-N 442.544 4.852 0 40 IJAB COc1ccc2c(CC(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)coc2c1 9664920 UUQCMEJORQHDLZ-UHFFFAOYSA-N 441.789 4.838 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cc(C)cc(C)c2)cc1 9908154 JXLMOWAWGWMGOW-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 10040642 ZPOWYGGWBDFATE-XNTDXEJSSA-N 442.924 4.801 0 40 IJAB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC(C)C 11215514 RWHLSZYWJUDSLL-JOCHJYFZSA-N 439.581 4.552 0 40 IJAB CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1 11855216 DDNVRXATUYMOMY-UHFFFAOYSA-N 433.537 4.726 0 40 IJAB COC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)sc2c1CCCC2 11914780 IFHSSEGQACOMOV-GFCCVEGCSA-N 438.505 4.644 0 40 IJAB O=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)Nc1ccc(Oc2ccccc2)cc1 12296636 FKGWXTXCVYAVDT-UHFFFAOYSA-N 440.503 4.667 0 40 IJAB biogenic CCOc1ccc([C@@H]2CCCN2CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 12596230 AUOVXLCQTAEKPX-IGKIAQTJSA-N 443.547 4.800 0 40 IJAB CC(=O)c1ccc(OCC(=O)Nc2c(Br)cc(C)cc2Br)cc1 12787574 QHAUTWZHYQMOBH-UHFFFAOYSA-N 441.119 4.740 0 40 IJAB C[C@H](NC(=O)CCSCc1cc2c(cc1Br)OCCO2)c1ccccc1 12930733 PGJIXYDOWPUJBB-AWEZNQCLSA-N 436.371 4.721 0 40 IJAB O=C(c1ccccc1F)N1CCC(c2nc3ccccc3cc2C(=O)N2CCCC2)CC1 13267661 MBOSEHLSDMDXNW-UHFFFAOYSA-N 431.511 4.630 0 40 IJAB CCc1cc(=O)[nH]c(NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)n1 13564767 HKQZKQYGCHVCCN-UHFFFAOYSA-N 447.564 4.632 0 40 IJAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)Oc1ccccc1 13850167 ZCYKRDSPLIEWFJ-AWEZNQCLSA-N 439.566 4.779 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1 15183328 UHHMUYYTRUZZJH-UHFFFAOYSA-N 435.499 4.622 0 40 IJAB CC(C)COc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 16575323 ACVVXEXREUPXMG-UHFFFAOYSA-N 441.336 4.853 0 40 IJAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccccc3)n2)cc1 16846398 LQNUSRABSBESHH-UHFFFAOYSA-N 441.534 4.689 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2s1 17098284 QJFRSTGUAUZNSF-UHFFFAOYSA-N 432.958 4.815 0 40 IJAB O=C1CCCC[C@]2(CN(C(=O)c3cc4cc(Cl)ccc4o3)C[C@H]2c2ccccc2F)N1 19368212 LWKHXDVSKNJUSP-MHECFPHRSA-N 440.902 4.894 0 40 IJAB Cc1cccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 20450691 ZFKCKNOIDJMCIF-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB CC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1 24429192 NUYBKMCVYREEJY-UHFFFAOYSA-N 434.867 4.688 0 40 IJAB COc1cc(CN[C@@H](C)c2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1CCCC1 25360153 PJZDXCYUOCEGOF-HNNXBMFYSA-N 437.367 4.854 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)[C@@H](C)n1nc(C(F)(F)F)cc1C 28229525 IUCQVKBOGJAWAP-CQSZACIVSA-N 439.869 4.925 0 40 IJAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CC2)cc1 29076089 VMXHDQVNNZZUME-FMIVXFBMSA-N 436.861 4.837 0 40 IJAB O=C(Cc1csc(-c2ccccc2Cl)n1)NC1CCN(Cc2ccccc2)CC1 30057263 WUNUBEYCGXYRHN-UHFFFAOYSA-N 425.985 4.787 0 40 IJAB COc1ccc(C(=O)c2ccc(CSc3nc(N4CCCC4)cs3)o2)cc1OC 32615563 JBCMECYZDLSXDB-UHFFFAOYSA-N 430.551 4.877 0 40 IJAB Cc1ccc(F)cc1NC(=O)C[C@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 32899984 BLRZHHDKRGHOCJ-NRFANRHFSA-N 446.931 4.836 0 40 IJAB COc1cccc(-c2ccc(SCc3nc(-c4ccc(OC)cc4OC)no3)nn2)c1 33262480 UEAYFSHYKUPKAI-UHFFFAOYSA-N 436.493 4.512 0 40 IJAB COc1cc(C)c(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 35224269 VQBSIIBESJQPLU-UHFFFAOYSA-N 442.471 4.596 0 40 IJAB Cc1cc(=O)oc2cc(NC(=O)C3CCN(C(=O)c4cccc5ccccc45)CC3)ccc12 49600841 CBZCXONCIZOFFD-UHFFFAOYSA-N 440.499 4.746 0 40 IJAB C[C@H]1CCc2c(sc3ncnc(N4CCN(Cc5cccc6cccnc56)CC4)c23)C1 57378954 FZMAGDWKARZXQS-KRWDZBQOSA-N 429.593 4.687 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1CN[C@@H]1c2ccccc2C[C@@H]1O 57991204 VUEALZBTHPZSIH-VQTJNVASSA-N 436.770 4.948 0 40 IJAB Cc1ccccc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccc(Cl)cc3)nc12 64667911 YSTYKYIQAYAWPB-UHFFFAOYSA-N 442.906 4.917 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(C)cc1 67237103 VFDHMTCKJLYBGL-UHFFFAOYSA-N 446.576 4.932 0 40 IJAB O=S(=O)(c1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1)N1CCCCCC1 71761767 YLQKANDIHYDJQI-UHFFFAOYSA-N 441.981 4.853 0 40 IJAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cccc(C(C)C)c3)C2=O)cc1 71768979 BAAGUWSRUKPUPS-UHFFFAOYSA-N 433.552 4.749 0 40 IJAB O=C(NCc1coc(-c2ccccc2)n1)c1nc(-c2cccs2)n(-c2ccccc2)n1 72295431 NJJOALSCEMRFRJ-UHFFFAOYSA-N 427.489 4.581 0 40 IJAB O=C(Cc1ccccn1)N1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359606 NICPLCYSTYDSLH-QGZVFWFLSA-N 426.442 4.506 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c1 84647532 VVGAYPFVRLSYDI-JXFKEZNVSA-N 428.529 4.537 0 40 IJAB COc1cc([C@@H]2SCC(O)=Nc3ncn(-c4ccc(Cl)cc4)c32)cc(OC)c1O 95478087 HNQHDLCVERRLNW-IBGZPJMESA-N 431.901 4.673 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103717183 NLEWFFGIINIAOD-GFCCVEGCSA-N 441.247 4.768 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 223816249 IGABMFCTVRIIGD-QFIPXVFZSA-N 448.579 4.922 0 40 IJAB CCN(c1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 224366699 NANIGXZBXCFDGR-UHFFFAOYSA-N 442.968 4.827 0 40 IJAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224595624 DXQSYSXSYINPML-OAQYLSRUSA-N 433.017 4.559 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1cc(C)cc(C)c1C 224612473 YJFCAGJXAWFKCK-UHFFFAOYSA-N 432.520 4.941 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)c1 224736515 LTCMXEMJGNKZBO-SFHVURJKSA-N 445.401 4.550 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1 225303215 QHCKTVHPVMXLNC-VWLOTQADSA-N 436.596 4.884 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1C 225352626 VLGOECXVLRRSIP-XMMPIXPASA-N 436.596 4.673 0 40 IJAB COc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 225526188 MOZSPBWQKCRXTN-QHKNXTSZSA-N 432.520 4.963 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 225656653 YVWNWIRVOGSGJA-AUSIDOKSSA-N 428.548 4.543 0 40 IJAB COc1cccc(-c2noc(CCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2)c1 225824203 ATTHDULXSLVWMB-UHFFFAOYSA-N 429.476 4.896 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN(C(=O)CC3(O)CCCCC3)C2)n1 257229882 FZVUQOHUFOXVHT-SFHVURJKSA-N 428.602 4.690 0 40 IJAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)C[C@H]1Cc1ccccc1 257282184 OSSUPSYENDDRDF-JOCHJYFZSA-N 448.582 4.720 0 40 IJAB Cc1csc(Nc2cccc([C@@H]3CCCN3C(=O)c3n[nH]c4c3CCCCCC4)n2)n1 257282808 OVJVRLITCSWORT-IBGZPJMESA-N 436.585 4.950 0 40 IJAB Cn1nc([C@H]2CN(Cc3ccc(Cl)c(F)c3)CCO2)cc1CCOc1ccccc1F 257296451 RCXANDUOXYSCMP-HSZRJFAPSA-N 447.913 4.547 0 40 IJAB Cn1cc(CCC(=O)N2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c2ccccc21 257307459 SYSGSRLAWZDMOW-SANMLTNESA-N 449.526 4.658 0 40 IJAB COc1cc(C(=O)Nc2ccc(Br)c(C)c2)cc(Br)c1OC 408619610 KEWJHVRBKUWWHP-UHFFFAOYSA-N 429.108 4.790 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409390104 JKUMPGYLLGLYOL-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2CCc1ccccc1 646852 BWFZIVSAGMBMPX-UHFFFAOYSA-N 437.956 4.762 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2sc3nc4ccc(OCC)cc4cc3c2N)cc1 907418 YVQRVHKSDOGJLR-UHFFFAOYSA-N 435.505 4.859 0 40 IJAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3C2=O)cc1 1926067 OBUFYGOTPKJYNR-UHFFFAOYSA-N 438.527 4.891 0 40 IJAB Nc1nc2sc3c(c2c2nnc(SCc4ccc(Br)cc4)n12)CCCC3 2394021 GVIPEROEQVDZJG-UHFFFAOYSA-N 446.399 4.855 0 40 IJAB COc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2nc(NC(=O)C(C)C)nn21 2418944 WBWVYYMMZUBWRH-ZWKOTPCHSA-N 425.920 4.681 0 40 IJAB COc1ccc(Cn2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)cc1 2427937 GQMDQLGLERSCSM-UHFFFAOYSA-N 438.487 4.581 0 40 IJAB COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)cc1OC 3063715 OAFLENBUJMWPPU-UHFFFAOYSA-N 432.524 4.694 0 40 IJAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cccc(Oc3ccccc3)c2)C1=O 3405410 WMTTWPXBJXRLMP-XMMPIXPASA-N 449.894 4.538 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2C)cc1 3422119 YAYWXRTUYFLWDZ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2 8300300 JTWFHEGCAOAUNS-JKSUJKDBSA-N 437.902 4.959 0 40 IJAB biogenic,in-vitro COc1ccc(C(NC(=O)CN2CCSc3ccccc32)c2ccc(OC)cc2)cc1 8747243 CYUNDRIZGFBNII-UHFFFAOYSA-N 434.561 4.522 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4CCC(C)CC4)ccc3c2=O)c1 8763875 OLVPFOTVBNEXTL-HXUWFJFHSA-N 437.536 4.674 0 40 IJAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 8812523 MYPYPZNAAMYAKD-UHFFFAOYSA-N 425.510 4.552 0 40 IJAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)[C@H]1CCCN1C(=O)c1cccs1 9052907 DZMCZCXLJBSPJO-CYBMUJFWSA-N 439.518 4.968 0 40 IJAB COc1cc([C@H]2CC(c3cccs3)=NN2C(=O)c2cccs2)cc(OC)c1OC 9260541 GWHPVEIGIFGCOT-OAHLLOKOSA-N 428.535 4.827 0 40 IJAB Cc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc12 9367352 VCGVIXANMATSLQ-GJZGRUSLSA-N 443.594 4.524 0 40 IJAB Cc1ccc(Cl)c2sc(N(C[C@@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522593 CAJHTSXXIVTSHD-HNNXBMFYSA-N 444.940 4.742 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)n2C)c(C)n1Cc1cccs1 9580920 WDKZFLWXMSHPJU-UHFFFAOYSA-N 436.606 4.909 0 40 IJAB Cc1ccc(Sc2ccc(Cl)cc2NC(=O)CCN2C(=O)NC(C)(C)C2=O)c(C)c1 9712272 XTWVLJPVWUVLMG-UHFFFAOYSA-N 445.972 4.767 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(N2CCCC2)cc1 9714326 RQDZBMTZDUFQIS-UHFFFAOYSA-N 425.583 4.673 0 40 IJAB COc1ccc(Cc2nc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)o2)cc1 10212889 SWADOPBTVTWYBP-UHFFFAOYSA-N 434.517 4.719 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@@H]1c1ccc(C(C)C)cc1 10233199 ARNZOIBIFRKDLG-DEOSSOPVSA-N 448.563 4.812 0 40 IJAB C[C@@H]1Cc2cc(C(=O)NC3CCCCCCC3)ccc2N1S(=O)(=O)c1ccccc1 10326323 LCARBKORJRWSDE-GOSISDBHSA-N 426.582 4.669 0 40 IJAB COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1OC 12807425 JKYDPBMNNCREIY-HSZRJFAPSA-N 439.533 4.570 0 40 IJAB CC(C)OC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1c(F)cccc1Cl 12856434 NHUDJHCMSBGQSB-INIZCTEOSA-N 445.899 4.700 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1cccc(C)c1C 12868822 MSPYWCGRQRGFHL-FQEVSTJZSA-N 440.569 4.749 0 40 IJAB CCCCc1noc([C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)n1 12904975 BROCZTNJXVFSPI-DZGCQCFKSA-N 448.976 4.808 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c(C)c1 12935448 XEQIKVNXSSGDTP-UHFFFAOYSA-N 438.597 4.899 0 40 IJAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12977723 PKALPVLOHLVOQW-MRXNPFEDSA-N 428.337 4.681 0 40 IJAB C[C@H](Sc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)C(=O)N1c2ccccc2C[C@@H]1C 12979046 JYZDKWBDHJAOHG-ZNMIVQPWSA-N 427.501 4.807 0 40 IJAB C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1Br 12997999 OSVYZGSIHLPGDR-FMQWLBJXSA-N 441.369 4.578 0 40 IJAB CC(C)(C)c1cc(CCC(=O)OCc2cc(=O)n3ccsc3n2)cc(C(C)(C)C)c1O 13040505 QHLTWHGOOJNNFM-UHFFFAOYSA-N 442.581 4.733 0 40 IJAB CCN(CC(=O)NCc1ccc(Cl)cc1Cl)CC(=O)Nc1cc(Cl)ccc1C 13055634 BBDILBFLOGWSGY-UHFFFAOYSA-N 442.774 4.532 0 40 IJAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 13895604 OEUZGMSIHJNLJT-UHFFFAOYSA-N 448.519 4.809 0 40 IJAB CCOc1ccc(Oc2ccccc2NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 14794092 LXDNSFGKXOUITJ-UHFFFAOYSA-N 441.487 4.786 0 40 IJAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3c2C1 15536290 NEOZPMOTSQEXGL-OAHLLOKOSA-N 442.485 4.669 0 40 IJAB FC(F)(F)c1c(-c2nnnn2-c2ccc(Cl)cc2)cnn1-c1cccc(Cl)c1 16399083 AYGIKWQWGMFAGW-UHFFFAOYSA-N 425.201 4.841 0 40 IJAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCC(c2nc3ccccc3o2)CC1 16684523 ILCLNXBNOZRPHW-UHFFFAOYSA-N 428.414 4.603 0 40 IJAB CCCC[C@@H](C(=O)OCC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18141782 WGRSPVHLKPWJFB-PKFSMUTISA-N 445.559 4.637 0 40 IJAB CCOc1ccccc1C(=O)N1CCCC[C@H]2CN(C(=O)c3ccc4oc(C)cc4c3)C[C@H]21 19520103 HMDKRFQVPYDTNW-NZQKXSOJSA-N 446.547 4.907 0 40 IJAB Cc1[nH]c2ccc(F)cc2c1[C@@H](O)CN1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 19581406 MQFGQROXBBIDHV-RTWAWAEBSA-N 444.934 4.653 0 40 IJAB Cc1cc(Cc2ccccc2F)cc(C2CCN(C(=O)C[C@H](C)n3nc(C)nc3C)CC2)n1 19691604 AJODMNLATWRGTI-SFHVURJKSA-N 449.574 4.686 0 40 IJAB COc1ccccc1-c1ccc(CN2CCC[C@H]2c2nc(C)c3c(n2)N(C)C(=O)CC3)cc1 19742112 SLVGZMSTGWQWEB-QHCPKHFHSA-N 442.563 4.707 0 40 IJAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1cccc(-c2ccc(CO)o2)c1 20153745 FBRUEXGRCNOEQL-UHFFFAOYSA-N 432.954 4.698 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c(C)c1 20457250 CDDSONGQMUYTDG-LJQANCHMSA-N 440.540 4.515 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)c1 20487068 DEHHACCBVXKILP-VWLOTQADSA-N 448.588 4.769 0 40 IJAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1 22293831 JEOPSVRQWKSYSC-IAGOWNOFSA-N 429.586 4.621 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2cccc(C)c2)cc1 22316509 KUEOJZFMPPHGLM-RUZDIDTESA-N 448.588 4.693 0 40 IJAB CCN1CCN([C@@H](c2cccs2)[C@@H](C)NC(=S)Nc2cccc(Cl)c2C)CC1 22785117 KDQPKRGRBQSAQF-OXQOHEQNSA-N 437.078 4.764 0 40 IJAB C[C@@H](NC(=S)NC1CCCCC1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23182353 VSMJCGIRIYRRMZ-XXBNENTESA-N 442.698 4.797 0 40 IJAB CCc1ccc(Nc2nnc(SC[C@H]3CN(Cc4ccccc4)CCO3)s2)cc1 23486519 LAQNFVPSPBDQBH-HXUWFJFHSA-N 426.611 4.837 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCC[C@H]1c1cccs1 24629842 JSLGZYLISCHJJE-FQEVSTJZSA-N 447.585 4.903 0 40 IJAB COCCn1c(SCC(=O)N(Cc2ccccc2F)C2CC2)nc2cc(Cl)ccc21 24828725 BODTXQQNHDFLNU-UHFFFAOYSA-N 447.963 4.759 0 40 IJAB Cc1nc(CC(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)cs1 29957013 NWABSGTYFLBGEZ-LJQANCHMSA-N 430.455 4.795 0 40 IJAB O=c1ccc2cc(S(=O)(=O)Nc3cccc(-c4nc5ccccc5s4)c3)ccc2o1 32754928 NIJNVUKCJTXIEB-UHFFFAOYSA-N 434.498 4.871 0 40 IJAB CCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccnc3)C[C@H]21 34138816 QEUZMNUHHDHPTM-QPPBQGQZSA-N 429.476 4.509 0 40 IJAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(-n4cc[nH]c4=S)cc3)n2)C1 40119822 FBPCUFCEIKTLFQ-HUUCEWRRSA-N 427.599 4.722 0 40 IJAB Cc1csc2nc(COc3ccccc3NC(=O)c3ccc(Cl)cc3)cc(=O)n12 41077400 XNEDMUYEBRUFFF-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cnc(-c2ccccc2)nc1 48260187 DPQJOHDKOLPIFJ-KRWDZBQOSA-N 444.438 4.604 0 40 IJAB COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Br 57351119 UPRQFACEEHANJS-UHFFFAOYSA-N 437.297 4.752 0 40 IJAB C[C@H](c1ccco1)N(C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1 58004955 QWKGNCXIVQFVJR-OAHLLOKOSA-N 428.485 4.585 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(COc2ccc(F)cc2)o1)c1nc(-c2ccncc2)no1 58244759 WHQCSSSMUDDTPK-FQEVSTJZSA-N 436.443 4.570 0 40 IJAB CC[C@@H](C)n1nc(O)c2c(C3CCN(C(=O)c4ccco4)CC3)cc(C(F)(F)F)nc21 72343115 OBNYBWMQHCKNFR-GFCCVEGCSA-N 436.434 4.740 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H](c2nc(N)ncc2-c2ccc(C(F)(F)F)cc2)C1 72346159 HBEIDZIFZQVJBH-CQSZACIVSA-N 447.486 4.529 0 40 IJAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccccc2OC)cc1 79191165 WCMVYNKTKQQHLV-KRWDZBQOSA-N 444.439 4.624 0 40 IJAB biogenic CN(C(=O)c1cccs1)c1ccccc1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 84673769 RCUQOMQOAJKHDB-UHFFFAOYSA-N 439.562 4.889 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)n1 96224339 XHTBASUDJSKUCR-MRXNPFEDSA-N 431.945 4.516 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 102080879 FKMNPJJNRFNXJM-NRTHSYSNSA-N 435.351 4.522 0 40 IJAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 108168313 CBHQREBWNSZLDL-ODLFYWEKSA-N 446.475 4.819 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1SC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220704305 JLIPVQMMUGQGIB-INIZCTEOSA-N 447.409 4.899 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222749868 NECQHBLOYMNYEA-FQEVSTJZSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223153396 VJMDLBHHKDYUPE-LJQANCHMSA-N 439.408 4.780 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 223270328 CLYDBIDTYVERBI-MHZLTWQESA-N 442.603 4.931 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)ccc1Cl 223309400 IGMOUFMVPFRFHQ-IBGZPJMESA-N 449.956 4.632 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 223511895 BOCNBCZUJZSCLB-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224176754 OTVRBTMZLVRCJI-NRFANRHFSA-N 426.626 4.726 0 40 IJAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 224331159 IHRHWRQBYXXKOY-ZTCOLXNVSA-N 432.593 4.802 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 225089149 YEJZVSSGOGKMEO-LEWJYISDSA-N 426.626 4.869 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225611383 XHTSJLYVVJXSQE-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 226334011 DKASECUBTBNRLA-QHHAFSJGSA-N 448.087 4.676 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4cncc5ccccc45)C3)CCCC2)cc1 257201117 AGJICUGNJYZWGD-NRFANRHFSA-N 444.575 4.773 0 40 IJAB Cc1ccc(C(C)C)cc1OCCNc1ncc(C(=O)O)c(COc2ccc(F)cc2)n1 257270961 MWHZJBWBPJYZPY-UHFFFAOYSA-N 439.487 4.816 0 40 IJAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409224741 LLWKCXZQCASUBW-NVMNQCDNSA-N 448.903 4.941 0 40 IJAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)CC1 409353450 LCTHYLDFZQKYQH-AQTBWJFISA-N 442.562 4.726 0 40 IJAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O 409359567 PAEYTDWCSWAJMQ-OQLLNIDSSA-N 437.304 4.677 0 40 IJAB CN(C(=O)COc1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1 512791176 ZWRYJRPNIKDJTN-UHFFFAOYSA-N 426.822 4.611 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1 612229228 AGGQONSCSXZMTK-DHIUTWEWSA-N 436.531 4.984 0 40 IJAB CCN1CCCCN(C(=O)Cc2ccccc2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582662 FSIXXWSBFKCONN-QHCPKHFHSA-N 436.596 4.807 0 40 IJAB Cc1ccc(C)c(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)c1 645355 KKQHPMQNTGMQNA-UHFFFAOYSA-N 448.588 4.665 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)c(C)c1 648673 GASGRYZBAJGXDG-UHFFFAOYSA-N 427.595 4.530 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2)cc1 707416 ZGBTVOSWFFUSNF-DEOSSOPVSA-N 444.556 4.759 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCC(C)C)cc2c1 884036 PGTCQRQYJZSPTE-UHFFFAOYSA-N 437.609 4.632 0 40 IJAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)c2cnccn2)c2ccccc2)cc1 1333142 GWRJDLGNTRLNAV-XMMPIXPASA-N 440.478 4.951 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374087 HQUXGUNHKNIBID-QHCPKHFHSA-N 444.583 4.732 0 40 IJAB COc1ccc(CNCC[C@@H](c2ccc3c(c2)OCO3)c2ccccc2OC)cc1OC 2292075 HHDMCHNHFISMSJ-FQEVSTJZSA-N 435.520 4.753 0 40 IJAB biogenic CCCc1nc2sc3c(SCC(=O)Nc4nccs4)ncnc3c2c2c1CCC2 2420542 OCHIABXSHAIALB-UHFFFAOYSA-N 441.607 4.868 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1OC 2427434 AWVZZUFXXMSLOG-FQEVSTJZSA-N 448.500 4.715 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1C[C@H](O)c1ccccc1 2437892 XBLBGMOYGZUDLH-SIKLNZKXSA-N 449.865 4.864 0 40 IJAB Cc1c(NC(=O)c2ccccc2OCc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 2632934 CQYIJODVYMLRHK-UHFFFAOYSA-N 447.922 4.969 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 2652589 XSZRQLMXBMAOCX-UHFFFAOYSA-N 449.507 4.654 0 40 IJAB CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 3146184 WYNCOSFPFNDWAF-UHFFFAOYSA-N 434.521 4.881 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(C)[nH]c4ccccc34)C2=O)cc1 8451766 HFMDFJIIYCJLTP-UDWIEESQSA-N 435.505 4.550 0 40 IJAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccccc1F 8614953 NRMZWGCIGMGYFZ-UHFFFAOYSA-N 427.863 4.848 0 40 IJAB Cc1c(CCC(=O)NCc2ccccn2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8792030 WQQOKKNZPBYREY-UHFFFAOYSA-N 430.504 4.679 0 40 IJAB biogenic Cc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1C 8862390 JBVGKCNNSOUJQA-MHZLTWQESA-N 437.499 4.954 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1Cl 9096561 YQYVBXKHMKYZPQ-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccccc3)c2=O)cc1 9228328 CAWBBNAUUJXGQP-UHFFFAOYSA-N 441.531 4.823 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2sccc2C)c1 9545448 QIIJKQRNNVUXIQ-UHFFFAOYSA-N 430.551 4.533 0 40 IJAB Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(F)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 9679111 YRWFJDWUJJVWKI-HSZRJFAPSA-N 427.435 4.972 0 40 IJAB O=C(Oc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1)c1cccc2ccccc12 9763563 ZEIGEGUMYJMJKH-JLPGSUDCSA-N 448.503 4.829 0 40 IJAB C[C@@H](NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111892 YDLUHYBUJOQDFX-GOSISDBHSA-N 438.593 4.781 0 40 IJAB CC(C)N1CCc2c(sc(NC(=O)c3cccc(Oc4ccccc4)c3)c2C(N)=O)C1 11667758 IVCZLBWNPCBFGC-UHFFFAOYSA-N 435.549 4.658 0 40 IJAB COc1cc(CNC(=O)/C=C/c2ccc(-n3ccnc3)cc2)ccc1OCc1ccccc1 12551404 UMRIKPOPJNHLFT-GXDHUFHOSA-N 439.515 4.790 0 40 IJAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NC[C@H](C)c1ccccc1 12768396 YZJQCSBHEOAROB-KBPBESRZSA-N 446.370 4.900 0 40 IJAB CC(C)CCC[C@H](C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 12867987 LVZNFDFZAWKPME-PXNSSMCTSA-N 448.608 4.686 0 40 IJAB O=C(CCc1ccc(OC(F)F)cc1)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 12888714 ZNGYNPGHPNGMSA-UHFFFAOYSA-N 443.475 4.868 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)c1ccco1 13025678 WVXWEQYRQQTINI-OAQYLSRUSA-N 426.513 4.923 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cnn(-c3ccccc3)c2)c(OC)c1 14094380 IQAXXPNCYRDREZ-XMMPIXPASA-N 426.476 4.661 0 40 IJAB O=S(=O)(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1cc(Cl)ccc1Cl 14235941 CRGSVYIAAFPLHX-UHFFFAOYSA-N 434.707 4.832 0 40 IJAB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1cccc(OCc2ccccc2)c1 14269525 YCMSFTYGOCTRCM-UHFFFAOYSA-N 440.908 4.744 0 40 IJAB COc1ccc(Cn2c([C@H]3CC(=O)N(c4cccc(OC)c4)C3)nc3ccccc32)cc1 15922061 SOJFRDFHQKUHEE-IBGZPJMESA-N 427.504 4.622 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C)cc2C)c1 16637093 FPUGVTZSJYZUTI-UHFFFAOYSA-N 433.961 4.587 0 40 IJAB O=C(Cc1cccnc1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373235 LCQKAFYAESNHFT-HSZRJFAPSA-N 436.519 4.583 0 40 IJAB Cc1cc(C(=O)N2CCC[C@@](Cc3cccc(-c4cccnc4)c3)(C(=O)N(C)C)C2)cs1 19571709 WCNJEBMRKVTWAM-SANMLTNESA-N 447.604 4.672 0 40 IJAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cc(C(C)(C)C)n[nH]3)cc2N1 19574571 SUMWHGIBLWEVKT-SRCQZFHVSA-N 438.498 4.579 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC2CCCCC2)C1 19579007 HAMBHVJLOGCNJL-NDEPHWFRSA-N 447.623 4.959 0 40 IJAB CCOC(=O)c1sc(NC(=O)COc2ccc([C@@H](C)CC)cc2)c(C(=O)OCC)c1C 19646236 RZUGDOJZZBTNQW-AWEZNQCLSA-N 447.553 4.941 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 19934272 PLNKRKFEFDCXNL-GOSISDBHSA-N 438.549 4.604 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3c(C)cccc3C)cc2)CC1 20241849 CUNJVSWGQYDLLE-UHFFFAOYSA-N 429.564 4.887 0 40 IJAB O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2 20788931 UAMALTPWXWNRFZ-BMRADRMJSA-N 432.545 4.952 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2cccc(C(F)(F)F)c2)cc1 22276798 YPTYKIVNWOXSHO-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 22280828 SRCZFOWJZOTYPK-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1)c1ccccc1 22428047 GZXRWPPBXZQSAY-HSZRJFAPSA-N 436.577 4.766 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccccc1-c1ccc(Cn2cccn2)cc1 22523528 JSFZHEJRVLSJBE-UHFFFAOYSA-N 436.515 4.978 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 26132924 OQWAPFXZGQHZIN-UHFFFAOYSA-N 442.515 4.619 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 26226774 KSSTVCMRDKXUAY-MRXNPFEDSA-N 439.566 4.615 0 40 IJAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 28206605 VUOCDPAGCSFKCR-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CCN1C[C@@H](CN(C)C(=O)c2cc(-c3cccs3)nc3onc(C)c23)Oc2ccccc21 32856138 KFYMPXYEGIUFIG-MRXNPFEDSA-N 448.548 4.619 0 40 IJAB O=C(Nc1ccccc1-c1nnc2n1CCCCC2)c1cc(Br)ccc1F 32900655 AXBMXWRYCOHENX-UHFFFAOYSA-N 429.293 4.825 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(C)C)cc2)cc1 34846734 AJKJGYNFVHEASO-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB O=C(O)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 35529448 NTQQMWZNOTYXHU-BJKOFHAPSA-N 437.536 4.700 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc2c(c1)CCC2 57425536 BWTIIKVTZRXOLP-UHFFFAOYSA-N 447.585 4.726 0 40 IJAB CCCCc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc1 57490239 BDQVUPDJOXUZIF-UHFFFAOYSA-N 447.560 4.504 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 72345219 OHCQUVFMIHCBTN-XXBNENTESA-N 436.571 4.825 0 40 IJAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)n1 72346244 UXXQWMHSWGFKOG-SFHVURJKSA-N 438.934 4.857 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 72377147 NEWBXMJUQHKLRU-OAQYLSRUSA-N 449.942 4.705 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2c(OC)cccc2OC)n1 72390680 FKJMOPYHOXOCJU-HXUWFJFHSA-N 446.551 4.876 0 40 IJAB Cc1nc2ccc(C(=O)NC[C@H]3CC[C@H](c4nnc(-c5ccccn5)o4)CC3)cc2s1 100156035 JCLUYDAHOAICJV-IYBDPMFKSA-N 433.537 4.754 0 40 IJAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 100566906 ZTJMXKJXJKCFMB-VABKMULXSA-N 448.906 4.708 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)/C(=C/c1ccco1)c1ccccc1 216005845 SBAIAOFYAJRVCG-OQKWZONESA-N 445.500 4.655 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 222556089 AQSQDUDTDBHFHO-OAQYLSRUSA-N 433.017 4.905 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223052242 JDQGYSMXQJCODH-NTKDMRAZSA-N 442.625 4.604 0 40 IJAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223364494 GTJWUVCBVCDCAI-SANMLTNESA-N 430.548 4.752 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 223414879 JGSGSTOGQVAIKB-FYYLOGMGSA-N 428.960 4.505 0 40 IJAB CCC[C@H](C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224347373 DKULKDMMVVXJSV-ZDUSSCGKSA-N 429.369 4.737 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 224517952 MOIRLOHBDSEQLG-QHCPKHFHSA-N 426.626 4.808 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)c1 224526087 PLDLUQFZIXZUGP-ZEQRLZLVSA-N 441.560 4.761 0 40 IJAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)S(C)(=O)=O 224771178 JDRZPHLHZLZRDC-UHFFFAOYSA-N 447.000 4.845 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 224862245 SKIFGZHKCCZFSG-VXKWHMMOSA-N 447.951 4.803 0 40 IJAB CCc1cc(CNC(=O)c2sc3ccccc3c2[C@H]2CC[C@H](CNC(C)=O)CC2)on1 257296356 RCLOJYYRXGFPOJ-QAQDUYKDSA-N 439.581 4.792 0 40 IJAB O=C(c1cncc(-c2cncnc2)c1)N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2 257301295 RXVAXONXGZQQRH-ZEQRLZLVSA-N 435.531 4.713 0 40 IJAB CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4OCCCN(C)C)OCC[C@@]31C2 257309632 UBSVZQIAWWNCBN-OCVZBXGKSA-N 442.644 4.672 0 40 IJAB CC[C@@H](C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(N)=O)CC1)c1ccccc1 257328294 XFAUXDZFQSQWTN-OAQYLSRUSA-N 442.987 4.705 0 40 IJAB Cn1cc(/C=C/NN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 408966831 OKLZDTJCBJPUEP-KHZBOWHESA-N 445.522 4.546 0 40 IJAB CCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3c(F)cccc3Cl)C1=O)OCO2 409103026 CPMMTCCDBCEBIH-CNHKJKLMSA-N 435.860 4.843 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cc(C)ccc2C)cc1 409256389 KTUHGDSNGLQRTM-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OC(C)C)C2=O)cc1 409347632 QQRVKJATDJFNOU-MOSHPQCFSA-N 440.521 4.548 0 40 IJAB O=C(CN[C@H](Cn1ccccc1=O)c1ccccc1)N1c2ccccc2CCc2ccccc21 503260210 BTXGOEXOUJKXJC-RUZDIDTESA-N 449.554 4.643 0 40 IJAB Cc1sc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)nc1-c1c[nH]c2ncccc12 503897285 JYRUVKXMKJDFSF-UHFFFAOYSA-N 430.493 4.969 0 40 IJAB Cc1sc(NC(=O)[C@H]2CCC(=O)c3ccccc32)nc1-c1ccc2c(c1)CCC(=O)N2 563675700 CDDKQOQTROECQH-SFHVURJKSA-N 431.517 4.702 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccc2Cl)CC1 585166496 PBGUHGPQLAAVEZ-UHFFFAOYSA-N 433.983 4.973 0 40 IJAB Cc1cc(CN2CCC[C@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)no1 1615131752 ZAPCWHKZYGQXOH-KRWDZBQOSA-N 447.358 4.791 0 40 IJAB C[C@@H](CN1CCC(c2n[nH]cc2C(=O)N2CCc3ccccc3C2)CC1)c1ccccc1 1848351744 WQNBIJBLMBOMQQ-FQEVSTJZSA-N 428.580 4.591 0 40 IJAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Cl)ccc1OC 684535 ARAZRORIKVPFFZ-FQEVSTJZSA-N 442.928 4.757 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c(C)c1 915509 QFOYBIZEWDAUPO-UHFFFAOYSA-N 433.533 4.694 0 40 IJAB Cc1ccccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959919 QOXJMLCVXDBVOF-UHFFFAOYSA-N 445.906 4.679 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 1099959 XBXQLQMCVPQZGX-UHFFFAOYSA-N 426.472 4.549 0 40 IJAB O=C(NCc1ccco1)[C@H](c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1cccnc1 1376701 BTCAJPZYVYWQEN-QHCPKHFHSA-N 449.507 4.509 0 40 IJAB Cc1nc2cc(F)ccc2n1C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1 1380385 FCKNPBLEXREGQB-UHFFFAOYSA-N 445.336 4.522 0 40 IJAB Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccc(C)cc3)C2=O)cc1 2154866 ITIRKSAFSFYVMK-LSYYVWMOSA-N 449.554 4.670 0 40 IJAB biogenic COc1cccc([C@@H]2C[C@H](c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC 2919496 SHZHDSDHTWCNTP-CABCVRRESA-N 436.846 4.696 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 3491013 ZZQKTWVOZIOOQA-UHFFFAOYSA-N 429.545 4.792 0 40 IJAB Cc1ccc2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 8385055 RGBNXLBXECTJLN-GOSISDBHSA-N 431.941 4.533 0 40 IJAB Cc1occc1-c1nnc(SCc2cc(=O)n3c(C)cccc3n2)n1Cc1ccccc1 8747809 LJBLQLZYCREMBP-UHFFFAOYSA-N 443.532 4.503 0 40 IJAB O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccccc1I 8833847 JXDRHVNGZCUQEI-UHFFFAOYSA-N 445.285 4.920 0 40 IJAB CCc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(OC)cc2)n1 8851476 YSUJPIISJOBLII-UHFFFAOYSA-N 441.578 4.626 0 40 IJAB O=C(Nc1ccc2nc(NC(=O)c3ccco3)sc2c1)c1cncc(Br)c1 8902754 JFJSOZIEQPDDFQ-UHFFFAOYSA-N 443.282 4.551 0 40 IJAB COc1ccccc1N1CCN(C(=O)C2(Cc3nc4ccccc4s3)CCCC2)CC1 8965512 SHABKKIAWGNUGI-UHFFFAOYSA-N 435.593 4.757 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccccc1C)S2 9295006 NGCYFWLHSCUHFM-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2 9348285 ADYSMSJEADHUSK-NRFANRHFSA-N 441.466 4.734 0 40 IJAB CCOc1ccc(Br)cc1C(=O)Nc1cccc(C(=O)Nc2nccs2)c1 9355168 RGBJBAGGHANZKX-UHFFFAOYSA-N 446.326 4.809 0 40 IJAB COc1ccc(-c2noc(-c3cc4cc(C(C)(C)C)cc(OC(C)=O)c4oc3=O)n2)cc1 9431197 AQCYXBJUYWRBBE-UHFFFAOYSA-N 434.448 4.741 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2)cc1OC 9461005 OJZXSPDCUQDWLN-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB COc1ccc(-c2coc3cc(OCC(=O)Nc4cccc(F)c4)ccc3c2=O)cc1OC 9477100 QWYKDYMFYVEZKU-UHFFFAOYSA-N 449.434 4.634 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9640131 GCKYPEZFLZFQIO-MRXNPFEDSA-N 435.534 4.596 0 40 IJAB COc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nnc2-c2ccccc2)cc1 9725670 CYLCSPUJAABGBQ-UHFFFAOYSA-N 430.533 4.698 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)c3cc(C)n(Cc4ccccc4)c3C)CC2)cc1 9985485 TXTFQZYFFFXNOR-UHFFFAOYSA-N 430.548 4.897 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1OC 10041303 QHKCJFBCFKIYMS-UHFFFAOYSA-N 442.349 4.747 0 40 IJAB COc1cc(N)c(Cl)cc1C(=O)OCc1csc(N(C(C)=O)c2ccccc2F)n1 10551036 NUANVCZZYHIYOG-UHFFFAOYSA-N 449.891 4.568 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10970563 ADEFYHIUSQQRGU-UHFFFAOYSA-N 432.549 4.699 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(F)c(Cl)c1 11119068 UWHIQGYWMBETKB-UHFFFAOYSA-N 444.915 4.856 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)c1 12105312 LFGWCJVTPRRTEC-UHFFFAOYSA-N 430.533 4.598 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3Cl)cc2c1 12711424 ZUFSWQOHJBBRKW-GOSISDBHSA-N 425.916 4.703 0 40 IJAB CSCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)o1 12936439 YBRKFEOAHKWPSF-GFCCVEGCSA-N 436.609 4.526 0 40 IJAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCc2sccc2[C@H]1c1cccs1 12996942 UPITYLFKZGZBPJ-KRWDZBQOSA-N 439.530 4.594 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Br)c1 13101400 QZSWDOBWOGVWEV-UHFFFAOYSA-N 449.364 4.613 0 40 IJAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1 13533838 IMGPHRPCORTNJR-PAYGOPKTSA-N 432.564 4.893 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2Br)cc1O 13941649 RZBQWEDZGWJHSI-UHFFFAOYSA-N 425.282 4.968 0 40 IJAB Cc1nc(COc2ccccc2C(=O)Nc2nc(-c3ccccc3Cl)cs2)no1 14772339 BPRHBOSHSRODPS-UHFFFAOYSA-N 426.885 4.986 0 40 IJAB CCOc1ccc(Oc2ccc(N[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)cc2)cc1 15476146 VITLKMHNLWDNKX-QGZVFWFLSA-N 431.492 4.663 0 40 IJAB CCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(OC(F)(F)F)cc2)o1 15881396 IPHQRJBYZTUNMY-UHFFFAOYSA-N 430.386 4.791 0 40 IJAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc4ccccc34)cc2)c1C 16265785 UPYNRBJCPGUVRZ-UHFFFAOYSA-N 436.493 4.889 0 40 IJAB Cc1nnc(NC(=O)[C@H](C)Sc2ccc(NC(=S)Nc3ccccc3)cc2)s1 17096651 GYGZXLGECAQNNB-LBPRGKRZSA-N 429.596 4.775 0 40 IJAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1 18079930 UXLVDNHFYKEZHL-UHFFFAOYSA-N 438.597 4.962 0 40 IJAB CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4ccccc4F)C3)cc2N1 19082344 NJACFMAUYXMWJH-BVGQSLNGSA-N 438.469 4.986 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)c(C)c1 19132652 XXSXOGUVRUPSCV-YSIASYRMSA-N 446.542 4.505 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)c(C)c1 19132682 XYVOEZWKEUSDQB-ZGXWSNOMSA-N 446.542 4.505 0 40 IJAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCCN1C(=O)Cc1cccc(Cl)c1 19239719 FTFVGJASIDMBHN-QFIPXVFZSA-N 449.986 4.863 0 40 IJAB O=C(c1ccncc1)N1CC[C@@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1 19344219 WIBOMAMVCGBYLB-CQSZACIVSA-N 443.454 4.501 0 40 IJAB COc1cccc(CNC(=O)c2cc([C@H]3CCCN(Cc4ccc(Cl)cc4)C3)no2)c1 19565588 ZXAMLHWJEMOMBG-IBGZPJMESA-N 439.943 4.646 0 40 IJAB Cc1ncc(C(=O)NC2CCCCC2)c([C@H]2CCCCN2C(=O)CCc2ccccc2)n1 19766487 UVWYQHZDGAIFLB-HSZRJFAPSA-N 434.584 4.534 0 40 IJAB CCn1c2ccccc2c2cc(CN3CCN(C(=O)COc4ccc(C)cc4)CC3)ccc21 19889364 YBULOUNZPATGTC-UHFFFAOYSA-N 441.575 4.846 0 40 IJAB CCc1ccc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)c(C)c2c1 19901889 ZJGSKEPKQIMVCB-OAQYLSRUSA-N 426.944 4.760 0 40 IJAB N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccc(Br)cc1)CCCN4CCC3 20237369 DIXSOFITYQZDBE-UHFFFAOYSA-N 438.325 4.626 0 40 IJAB COc1ccc(C2=NC3(CCN(C(=O)Nc4ccccc4Cl)CC3)N=C2SC)cc1 20578282 HQPBNGQBHBKVRX-UHFFFAOYSA-N 442.972 4.937 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c(C)c1 22397913 SPQCUFRULBGPMC-QGZVFWFLSA-N 446.569 4.577 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431604 BQOCQSNTQOZQQW-LJQANCHMSA-N 440.540 4.515 0 40 IJAB COc1ccc(-c2nnc([C@H](C)N3CCN(Cc4cccc5ccccc45)CC3)o2)cc1 22920046 QEJGXUYGXMMDPO-IBGZPJMESA-N 428.536 4.777 0 40 IJAB COc1ccc(-c2noc(CSc3nnc([C@H](C)Oc4ccccc4F)o3)n2)cc1 23263946 VHQWKFKMSJJCHX-LBPRGKRZSA-N 428.445 4.700 0 40 IJAB CC(C)(C)NC(=O)c1ccc(NCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 24256152 KRAHZDRKNCJDRM-UHFFFAOYSA-N 427.854 4.938 0 40 IJAB O=C(NC[C@@H]1CCCCN1Cc1nc(-c2cccc(Cl)c2)no1)Nc1ccccc1 26180376 VCXQXYFIWKRHTF-IBGZPJMESA-N 425.920 4.566 0 40 IJAB COc1ccc(CNc2nnc(SCC(=O)N3CCC[C@H]3c3cccs3)s2)cc1 27828622 AYIREPMPNCWNQS-INIZCTEOSA-N 446.623 4.676 0 40 IJAB O=C(CCn1nc(O)c2ccccc2c1=O)Nc1ccccc1Oc1ccccc1Cl 30061138 QFKLPQNFHIDTNC-UHFFFAOYSA-N 435.867 4.577 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2CC(C)C)cc1OC 32579365 LSKYBIZHHPKMNE-UHFFFAOYSA-N 429.517 4.732 0 40 IJAB Cc1cc(C)c(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 32731793 UQPBWHAZBNPBLX-UHFFFAOYSA-N 448.485 4.977 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc4ccccc34)cc2)cc1 33789483 MOYVPCCAGBQPRU-UHFFFAOYSA-N 446.528 4.926 0 40 IJAB Cc1ccc(C)c(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)c1 39964037 OAYMGOSUUFBBOD-DEOSSOPVSA-N 438.531 4.812 0 40 IJAB O=C(NCc1ccc(OC(F)(F)F)cc1)N[C@@H](C(=O)Nc1ccccc1)c1ccccc1 40139381 HAQNKEAVRTYOGK-HXUWFJFHSA-N 443.425 4.764 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 57473386 UCBXVWXCLVCQDA-UHFFFAOYSA-N 435.574 4.740 0 40 IJAB c1ccc(-c2csc3nc(C4CC4)nc(N4CCN(Cc5ccncc5)CC4)c23)cc1 58434542 OFLYHGPGGQPPRF-UHFFFAOYSA-N 427.577 4.953 0 40 IJAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5C)oc4C)ccn3n2)cc1 64977449 GYJFLDZPMQPVIX-UHFFFAOYSA-N 440.503 4.882 0 40 IJAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)cc1Cl 67299119 QXERULOBZRHIBX-RWEWTDSWSA-N 438.867 4.859 0 40 IJAB CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)NCc2ccc(F)cc2)cc1 71328046 XLFUEPNGHZWABQ-UHFFFAOYSA-N 441.572 4.992 0 40 IJAB Cc1ccc([C@@H](c2ccccc2C)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 72265281 WEPGVCZBYQIXGS-VWLOTQADSA-N 438.568 4.538 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2cccnc2OCC)n1 72390655 ZPTDSPMQDWIDTE-NRFANRHFSA-N 431.540 4.652 0 40 IJAB CC(=O)N1C[C@@H](C)CN(Cc2nc(-c3ccc(Br)s3)no2)c2ccccc21 78970465 WHGKMEBKJPMBJT-LBPRGKRZSA-N 447.358 4.570 0 40 IJAB C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccnc1)CC(=O)O3 79193380 NQPLFOMDCWKAHF-MNOABWKSSA-N 449.503 4.710 0 40 IJAB CN(c1ccccc1)c1ccccc1NC(=O)N1CCOC[C@@H]1C[C@H](O)c1ccccc1 89365548 RMADWURTQDKHAY-DHLKQENFSA-N 431.536 4.811 0 40 IJAB COc1cc([C@H]2SCC(O)=Nc3ncn(-c4cccc(Cl)c4)c32)cc(OC)c1O 95478907 ZGRKTAOMOHUYRX-LJQANCHMSA-N 431.901 4.673 0 40 IJAB CC(C)CN1CCC(N[C@@H]2C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)CC1 95982932 XMFTYNOZDDAUHA-GJZUVCINSA-N 443.632 4.600 0 40 IJAB CCC(CC)NC(=O)c1ccc2c(c1)[C@@H](c1ncn(C(C)C)n1)CN2C(=O)c1ccccc1 96156534 IOADQVSBEZNTIU-QFIPXVFZSA-N 445.567 4.570 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C\c2cccs2)c1 96557588 XARFTQBZLYUUQC-KAMYIIQDSA-N 442.562 4.624 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3ccccc3F)OC2=O)cs1)c1ccc(F)cc1F 96634994 RVBRVVTXPPPBNX-RQZCQDPDSA-N 443.406 4.590 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cc(C)ccc2C)cc1 143182017 KOKUMQQDMORKCA-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CC(C)Oc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220253728 HIZVJIFRZGFLHK-ZDUSSCGKSA-N 445.368 4.574 0 40 IJAB CC[C@@H](C(=O)Nc1cc(C)ccc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220698961 TYEHDVXSGFCXNL-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 222557694 YEEKEGVCXZADKL-VGOFRKELSA-N 430.976 4.613 0 40 IJAB CCCCc1ccc(NC(=O)CCCN(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 222621007 BODWKSKNASASMP-UHFFFAOYSA-N 432.586 4.613 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 223614526 CEMDJCBROCUHBB-QHCPKHFHSA-N 440.584 4.576 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 223833771 ZAXPZQVTSSOVEO-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccccc2Cl)c1 224076545 BXAJIVRTIDYFHZ-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 225380599 QVLFHUZJAKZMLX-LJQANCHMSA-N 428.532 4.901 0 40 IJAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 225489640 HHTRVPNMYWNSTP-SANMLTNESA-N 446.566 4.925 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 225588863 QXCRPSHQTORFOT-AREMUKBSSA-N 428.576 4.540 0 40 IJAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)C3(c4ccccc4)CCCCC3)CC[C@H]21 257200973 AFPMKSZRHCHFIJ-TWJOJJKGSA-N 448.582 4.891 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)COc3c(C)cccc3C)C2)o1 257208289 BLMZWUSJEXILQC-NRFANRHFSA-N 434.536 4.676 0 40 IJAB CCCc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)n(C)n1 257228360 FTNDGIMGILLSKQ-FQEVSTJZSA-N 426.948 4.972 0 40 IJAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(Cc4cccc(OCCO)c4)CC3)C[C@@H]21 257254931 KFGZLHLETJSDHW-UKILVPOCSA-N 437.580 4.589 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)[C@@H]2CC=CCC2)CC1 257323122 WIVUWEYQHIDCSU-HSZRJFAPSA-N 445.607 4.781 0 40 IJAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1 408596801 VAQHRWJRQSYOCE-UHFFFAOYSA-N 438.940 4.932 0 40 IJAB O=C(O)CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 408608040 MEVZGYKGSFZDAE-RUZDIDTESA-N 446.522 4.857 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 409003493 HMDFLJLDRWTDEQ-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1 409019161 YGXIJWPLDJGOJQ-UHFFFAOYSA-N 447.000 4.538 0 40 IJAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O 409124356 BHRKIMRGSIWICF-LDADJPATSA-N 433.913 4.610 0 40 IJAB COc1cc(CNc2ccc(Br)cc2)cc(I)c1OC 409198140 YADXJPZPLOSWOI-UHFFFAOYSA-N 448.098 4.683 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O)Nc1cccc2ccccc12 409360094 OYMPDSDZVWZBDC-YBFXNURJSA-N 438.892 4.874 0 40 IJAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H](c1ccsc1)n1cccc1 524731963 QTVNFOROTIZFNV-QTJGBDASSA-N 443.657 4.659 0 40 IJAB biogenic Cc1cccc(CN2CCC(N3C(=O)NCCc4ccccc4[C@@H]3c3ccccc3)CC2)n1 1615529693 LZAKJHWEEXIKDL-MHZLTWQESA-N 440.591 4.712 0 40 IJAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 651765 OVLDMWSFXNMVLH-IRXDYDNUSA-N 443.521 4.596 0 40 IJAB O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 838248 HJMLXZPYMULMOH-UHFFFAOYSA-N 440.455 4.808 0 40 IJAB aggregator COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)cc1 874072 NIFMASOZUGVBCR-UHFFFAOYSA-N 430.533 4.733 0 40 IJAB Cc1cc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)ccc1Cl 933804 DCVIFLUBXISWMQ-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3cccc(Cl)c3)cc2c1 1353067 HBESCDQAPKZAGT-HXUWFJFHSA-N 425.916 4.703 0 40 IJAB Cc1noc(C)c1C(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 1353795 XKBTZZIUDAEEIH-HSZRJFAPSA-N 435.499 4.877 0 40 IJAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)c2cccc(F)c2)cc1 1366813 MAMHHRQFGUFNRY-UHFFFAOYSA-N 446.478 4.527 0 40 IJAB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1Cc1ccccc1 2196329 QZPXLHYYHYUDFE-UHFFFAOYSA-N 448.935 4.701 0 40 IJAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccc(Cl)cc2Cl)CCO1 2235468 TYGWRLZAQLXBAN-BDJLRTHQSA-N 442.368 4.800 0 40 IJAB CCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 2488051 MFYQVQPXLDWBJP-QFIPXVFZSA-N 430.342 4.574 0 40 IJAB Cc1ccc(Nc2nnc(SCC(=O)Nc3nnc(-c4ccccc4)o3)s2)cc1C 2626186 SIXRLPBQVKTTCO-UHFFFAOYSA-N 438.538 4.679 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1 3288332 RKUGADAEYONZAO-UHFFFAOYSA-N 444.837 4.746 0 40 IJAB COc1ccc(CNC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)cc1 3438081 WHQDCMMLIMQYAT-ZJSXRUAMSA-N 434.561 4.866 0 40 IJAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccc(C)cc3)CC2=O)c1 8758529 CKLYWMVSFUWJGP-HXUWFJFHSA-N 441.531 4.931 0 40 IJAB COc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccc(C)cc3)CC4=O)nc(C)c2c1 9346424 NROVSMBXMVGTKB-QGZVFWFLSA-N 425.492 4.702 0 40 IJAB O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1ccccc1F 9365828 UDXOOTHQRDWMFX-UHFFFAOYSA-N 446.573 4.563 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCC[C@H]1c1cccs1 9377447 FAONQLFYIKWCDK-IBGZPJMESA-N 447.589 4.847 0 40 IJAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(C)(C)C)C1=O 9496177 LMVDWDFQKISJPT-RUZDIDTESA-N 439.531 4.699 0 40 IJAB COc1ccc(-n2c(SCC(=O)N[C@H](C)C(C)C)nnc2-c2ccccc2)cc1Cl 9507820 QKFFAMBGTGBOPZ-OAHLLOKOSA-N 444.988 4.849 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1 9666834 QFFJXPHMYFDAKL-UHFFFAOYSA-N 439.606 4.616 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)N1CCC(C(=O)c2ccccc2)CC1 9987417 CRWNEQWGEXBXRU-JXMROGBWSA-N 428.326 4.592 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C)cc3)cc2)cc1 10314786 XKTFURWHJFDHKN-UHFFFAOYSA-N 438.549 4.766 0 40 IJAB CSc1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10338988 BMSHVJCTZAPFIW-UHFFFAOYSA-N 444.553 4.766 0 40 IJAB COc1cc(OC)c(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)cc1Cl 11602165 TVFCZZLDEVRCIO-UHFFFAOYSA-N 432.933 4.616 0 40 IJAB Cc1cccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(C)c3ccccc3)CC2=O)c1 12062030 QFXDNKNWDTZWQW-HXUWFJFHSA-N 438.531 4.528 0 40 IJAB COc1ccc2c(c1)NC1(CCN(C(=O)c3csc4c3CCCC4)CC1)c1cccn1-2 12117304 ZNXKPYUHVAVDDN-UHFFFAOYSA-N 433.577 4.983 0 40 IJAB CCCc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)c2ccc(-c3ccccc3)cc2)n1 12125348 LDZBUHKZMICAJF-UHFFFAOYSA-N 439.519 4.705 0 40 IJAB COc1cc(CSCc2csc(NC(=O)COc3ccc(F)cc3)n2)cc(OC)c1 12230263 JRHWZYYTYHVXTP-UHFFFAOYSA-N 448.541 4.750 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccc(F)c1 12391629 LWIKESVGOKULKX-UHFFFAOYSA-N 444.528 4.748 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)OCc3cc(=O)oc4cc(C)c(C(C)C)cc34)CC2=O)cc1 12700741 CCALJBFTPNIMOV-SFHVURJKSA-N 433.504 4.630 0 40 IJAB Cc1ccc(-c2nc(CSc3nnc(N4CCCCC4)n3Cc3ccco3)no2)cc1 12733622 KRZSSVHBCUBGPS-UHFFFAOYSA-N 436.541 4.560 0 40 IJAB CC1CCN(Cc2csc(NC(=O)c3ccccc3NC(=O)c3cccs3)n2)CC1 12981400 DWTAOABUDBSMLO-UHFFFAOYSA-N 440.594 4.941 0 40 IJAB CCOc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c1 13025351 BAGAXQJXECWWPV-QHCPKHFHSA-N 433.508 4.520 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2Cc2ccco2)c1 13148234 AYDFSIRHJVXJNA-UHFFFAOYSA-N 444.560 4.966 0 40 IJAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CCCc4ccccc4)s3)CC2=O)cc1C 13944468 APSHWVDJGSNBTF-IBGZPJMESA-N 434.565 4.637 0 40 IJAB CC1(C)Cc2cccc(OCC(=O)Nc3nnc(SCc4ccccc4F)s3)c2O1 14123828 OQYSFHHCQPAROA-UHFFFAOYSA-N 445.541 4.701 0 40 IJAB COc1cc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc(OC)c1OC 14273065 LTGGBLHIULFMGF-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB CCOCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 16687990 VWHJYWQPFIXQRT-UHFFFAOYSA-N 426.326 4.692 0 40 IJAB COc1ccc(C[C@@H](N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccc(OC)cc2)cc1 16694978 OIVBKIFJXRMZRF-BXKMTCNYSA-N 429.520 4.575 0 40 IJAB CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2ccc(OCc3cccc(F)c3)cc2)CC1 19020524 KGRBPQVNTSPHGF-HHHXNRCGSA-N 447.554 4.889 0 40 IJAB Cc1ccc(C(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4nc(C(C)(C)C)cc4N3)CC2)cn1 19214806 WOXUBLOASPGJIX-PKOBYXMFSA-N 449.521 4.724 0 40 IJAB Cc1nc([C@H]2CCCN2Cc2cnc(C(C)C)nc2)ccc1C(=O)NCc1ccc(F)cc1 19711142 COWRMVBGEGZUEX-XMMPIXPASA-N 447.558 4.710 0 40 IJAB COc1c(C)cccc1CN1CC[C@](Cc2cc(C3CCCCC3)no2)(C(=O)N(C)C)C1 19739240 RYTKHLJGMNEMON-AREMUKBSSA-N 439.600 4.562 0 40 IJAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 20765866 LLMXHOVFRNHADJ-HXUWFJFHSA-N 448.588 4.579 0 40 IJAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1 21006922 VVEYBMJZHMTCNM-UHFFFAOYSA-N 429.929 4.586 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1 21801014 KOZSOCKJIIKDKC-UHFFFAOYSA-N 448.552 4.717 0 40 IJAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1Cl 23411323 BGTMNMCTYVWHSL-OAQYLSRUSA-N 445.910 4.510 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CN2CCc3sccc3[C@@H]2c2cccs2)n1 23983953 JVGLKKJUBHROKA-HXUWFJFHSA-N 434.594 4.777 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)o1)c1nc(N)nc(Nc2ccccc2)n1 24968598 GGBLKDSTTYPFFM-NSHDSACASA-N 425.905 4.754 0 40 IJAB C[C@H](c1ccccc1)n1c(SCCn2c(=O)oc3ccccc32)nc2ccccc2c1=O 26035041 PJBXFIQYDNTNNU-QGZVFWFLSA-N 443.528 4.706 0 40 IJAB CCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1 28873253 YJWCGTQHNBINKV-QGZVFWFLSA-N 437.492 4.870 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)S(=O)(=O)c1cccc(Cl)c1 32552083 GDBGIARPZHZDFH-UHFFFAOYSA-N 438.380 4.676 0 40 IJAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)no1 32845898 SUYQIMTXJSUARK-QMHKHESXSA-N 449.532 4.695 0 40 IJAB Cc1ccccc1C(=O)N[C@@H](C(=O)NCc1ccccc1COCc1ccccc1)C(C)C 32925093 AEXOZMXYIFMJGG-AREMUKBSSA-N 444.575 4.783 0 40 IJAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(C)c(Cl)c4)cnc23)cc1 38487079 UTASQIXFRKZVRT-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1cc(F)ccc1NC(=O)c1ccccn1 40152090 SFDCTXGAPHMWMV-UHFFFAOYSA-N 434.254 4.797 0 40 IJAB Cc1nc2nc(N3c4ccccc4C[C@@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc(Cl)cc1 40386917 JSOHEZLDOPIZHR-LBPRGKRZSA-N 435.940 4.883 0 40 IJAB CC[C@@H](c1nc2ccccc2c(=O)n1-c1cccc(C)c1C)N1C(=O)c2ccccc2C1=O 44928645 YXCISINANSZAEZ-QFIPXVFZSA-N 437.499 4.750 0 40 IJAB Cc1cc(CNC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1 58169351 ARKYUDCAHGLQHO-UHFFFAOYSA-N 435.915 4.831 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C)c1ccc2c(c1)CCC(=O)N2 58425305 JYDSHGUYUOVYSR-NSHDSACASA-N 427.863 4.818 0 40 IJAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(I)c1 59342762 BUOSYQYTCSWOEB-UHFFFAOYSA-N 448.304 4.606 0 40 IJAB O=C(CCc1ccc(F)cc1)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 72371788 RJYDKSBTUOGGAU-SFHVURJKSA-N 441.934 4.772 0 40 IJAB Cc1cccc(C(=O)N2CCCC2)c1NC(=O)C(=O)N[C@H](c1ccccc1)C1CCCCC1 84219640 CEZRKIVEJQLNHF-XMMPIXPASA-N 447.579 4.607 0 40 IJAB O=C(c1ccc(OCC2CC2)cc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 84387809 FRKCABDTTPIEOB-QGZVFWFLSA-N 444.457 4.557 0 40 IJAB COCc1c(C(=O)N2CCN(c3cccc(OC)c3)[C@@H](C)C2)sc2cccc(F)c12 89939372 SWBJWVPSNCZEAM-HNNXBMFYSA-N 428.529 4.546 0 40 IJAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)N3CCCC3)CC2)n1 100739097 MNLIKWHFIYKJCQ-SJBKTWHCSA-N 435.616 4.536 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102675695 PSCGFZKDBAPWLN-DDTVBTAGSA-N 445.563 4.529 0 40 IJAB CCCc1ccc([C@H](NC(=O)c2c[nH]n3c2nc(=O)c2ccccc23)c2cccs2)cc1 103333732 CEKLYTRPYSNCQQ-QFIPXVFZSA-N 442.544 4.709 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 107915643 NSUTZRSZICLABR-XHCCPWGMSA-N 437.543 4.851 0 40 IJAB CN1CCN(c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)CC1 113949088 DBGGOOKBQLWSKO-UHFFFAOYSA-N 447.604 4.862 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 216235704 GGTDIMPQHMNIHB-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 222448745 WGTCTFKMYJNDSN-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222949384 AMCARNYVYCPXJI-SFHVURJKSA-N 433.017 4.907 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 223095980 XGQXETNIFPJCCK-OAQYLSRUSA-N 440.653 4.911 0 40 IJAB CCOc1ccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1 223103493 XVRUQYHBWGAVPC-MOHJPFBDSA-N 432.520 4.507 0 40 IJAB CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 223190029 KCCQSUUWXKDSCJ-DEOSSOPVSA-N 438.930 4.755 0 40 IJAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223419820 UTVPGFXHHPGJQF-QFIPXVFZSA-N 430.976 4.609 0 40 IJAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223557839 REOWOURNBYEPKU-SANMLTNESA-N 430.548 4.534 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1 224474775 WLNLFCGCJVMNKE-HXUWFJFHSA-N 437.367 4.624 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 224615394 WKRLNLQLDSNDDX-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 224765691 JYRYUYJFEVJKAU-DEOSSOPVSA-N 442.575 4.908 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1 224840381 QVYDKFXMLYJHBH-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224975961 POCPIVUIZUNHDK-MSOLQXFVSA-N 433.017 4.905 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc(C)c(C)cc2C)cc1OC 225647714 IPDFRLIWHZHNLK-UHFFFAOYSA-N 446.547 4.854 0 40 IJAB CN1C(=O)C2(CCN(Cc3ccccc3N3CCCCC3)CC2)C[C@H]1Cc1ccccc1 257256907 KNJGYZGRKAKFCZ-RUZDIDTESA-N 431.624 4.733 0 40 IJAB CCOc1cc2c(cc1CN1CCC(c3cncc(Nc4ccccn4)n3)CC1)O[C@@H](C)C2 257300014 RSOFPWVQMQOAQL-SFHVURJKSA-N 445.567 4.717 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c1 260949534 XPXCPAJHDMFJBG-OAQYLSRUSA-N 430.614 4.652 0 40 IJAB CCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408620035 JCSGUQNQNQUPKC-UHFFFAOYSA-N 444.597 4.528 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccccc1 409241301 QYEUNOVPILIFIO-RCCKNPSSSA-N 427.522 4.737 0 40 IJAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2)c1 545317265 CILCBEXCUSBMRN-UHFFFAOYSA-N 446.532 4.573 0 40 IJAB COc1cccc(CN(C)C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1 612280928 KWPVKCCWUPRNOF-UHFFFAOYSA-N 440.547 4.949 0 40 IJAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1Cl 687435 XDQHNNJMMUXOQL-UHFFFAOYSA-N 426.851 4.885 0 40 IJAB COc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 848541 BGWUCRYCFHHKFG-UHFFFAOYSA-N 436.777 4.922 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 925219 STRUBGMLBVSPHM-KNQAVFIVSA-N 434.609 4.704 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1333774 IGYOPAXGIZIATJ-QHCPKHFHSA-N 437.540 4.658 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1 2366588 XOYGUHZAHNJWOG-UHFFFAOYSA-N 439.562 4.755 0 40 IJAB CC[C@@H](C(=O)Nc1ncc2c(n1)C[C@H](c1ccc(OC)cc1OC)CC2=O)c1ccccc1 2402798 KXNNDYPHMSSKBY-PKOBYXMFSA-N 445.519 4.539 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccccc3F)c3ccc(OC)cc3c2=O)cc1 2693374 BDPQXVZKIVURJZ-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2Cl)cc1 3185251 JIVPNZXPGWZEAP-KPKJPENVSA-N 427.353 4.676 0 40 IJAB COc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2ccc(C)cc2)cc1 3286440 JTGUUQIOUUMGAT-UHFFFAOYSA-N 436.581 4.746 0 40 IJAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 3513417 FLKYMIJPGAHWFZ-QHCPKHFHSA-N 447.918 4.922 0 40 IJAB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 8598936 DFVOBGDTAZQZDJ-UHFFFAOYSA-N 447.516 4.708 0 40 IJAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 8723849 QUNOLTRIGVYYAT-UHFFFAOYSA-N 432.476 4.558 0 40 IJAB CCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 8845832 PDRBRGBAESJUMV-DEOSSOPVSA-N 435.524 4.781 0 40 IJAB CCCc1cc(=O)[nH]c(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)n1 8966307 LUHOGRRJLGMAGC-UHFFFAOYSA-N 444.969 4.633 0 40 IJAB Cc1ccc(Nc2nc(N3CCN(c4cccc(Cl)c4)CC3)nc3nccnc23)c(C)c1 9074712 BQPZYUXCSTUUIY-UHFFFAOYSA-N 445.958 4.760 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238234 LJEAZOHRZGQROK-UXHICEINSA-N 447.951 4.996 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 9282642 MHAKUHMWSYWHOG-QHCPKHFHSA-N 426.472 4.872 0 40 IJAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N[C@@H]1CCCc2ccccc21 9365984 KFTYQZHKQZQLEO-FOIQADDNSA-N 438.622 4.940 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)ccc2C)cc1 9444349 NSFASMHBSJHZMY-RCCFBDPRSA-N 428.554 4.569 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CCC2)c1ccc(F)cc1 9453073 LYFMFEPLLUHKJO-VWLOTQADSA-N 441.506 4.776 0 40 IJAB CCC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C[C@@H]1c1cccs1 9489587 BJCACWVEQNCWOP-HXUWFJFHSA-N 439.562 4.637 0 40 IJAB CCOc1ccc(-c2nnc(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)o2)cc1 9515806 OXOLJFNWHBCYRT-UHFFFAOYSA-N 439.324 4.876 0 40 IJAB Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1 9632436 FFIVCIFRDORAQJ-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB O=S(=O)(Cc1c(F)cccc1Cl)NCc1ccc(OCc2ccc(F)cc2)cc1 10543803 GFMNHAQKGRRCKN-UHFFFAOYSA-N 437.895 4.817 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)c1 11323122 ZLGKBSRHMBKDPM-UHFFFAOYSA-N 431.460 4.535 0 40 IJAB O=C(COC(=O)c1csc(NCc2ccccc2)n1)Nc1ccccc1SC(F)F 11837437 SBTISCQPVJVQHZ-UHFFFAOYSA-N 449.504 4.865 0 40 IJAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)Cc3cc(F)ccc3F)cc2)n1 12257162 JGTYASVDLVRTFF-UHFFFAOYSA-N 430.458 4.651 0 40 IJAB COc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4)c3)cn2n1 12441272 MANNCQKOEREXAD-UHFFFAOYSA-N 443.290 4.729 0 40 IJAB COc1ccc(-n2c(SC[C@@H](O)COC(C)(C)C)nnc2-c2ccccc2Cl)cc1 12517078 UOECOHJKIIVGGQ-INIZCTEOSA-N 447.988 4.864 0 40 IJAB C[C@H](OC(=O)c1c(-n2cccc2)sc2c1CCSC2)C(=O)Nc1ccccc1F 12568952 KPHVSWJUNKCIMT-ZDUSSCGKSA-N 430.526 4.651 0 40 IJAB CCOc1ccc([C@@H]2CCCN2C(=O)Cn2c(S)nnc2-c2ccc(Cl)cc2)cc1 12792469 WHVJODQXGFDTKV-IBGZPJMESA-N 442.972 4.650 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)Cc3csc(NC(=O)C4CC4)n3)cc2)cc1 12853970 JKNCYQXPGMTZBK-UHFFFAOYSA-N 437.521 4.864 0 40 IJAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)[C@@H]1CCCN(C(=O)c2cccs2)C1 12855009 GFJIDAOXRPCOOE-OXQOHEQNSA-N 428.554 4.707 0 40 IJAB C[C@@H]1Oc2c(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cccc2[C@@H]1C 13010691 SYWUQTHPHPWHKI-MSOLQXFVSA-N 439.515 4.650 0 40 IJAB Cc1ccc2nc(COC(=O)c3oc4ccccc4c3COc3ccccc3)cc(=O)n2c1 13097359 IGZIXXWCTJUCIC-UHFFFAOYSA-N 440.455 4.685 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500279 ISWOASVLDXGALB-JOCHJYFZSA-N 436.604 4.720 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2Cl)cc1 15981049 FHHAWDDRDXLHNR-HSZRJFAPSA-N 448.906 4.883 0 40 IJAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 17099968 COHCFBOVJKLPTG-UHFFFAOYSA-N 436.315 4.816 0 40 IJAB Cc1ncc(-c2ccncc2)c(CN(Cc2ccccc2)C(=O)Cc2ccccc2F)n1 19287002 MBRWOOLTHUVRON-UHFFFAOYSA-N 426.495 4.758 0 40 IJAB CSc1ccc(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2cccc3ccccc23)cc1 19352328 ZQMVMXQISZULLE-QGZVFWFLSA-N 435.545 4.945 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccc(C)s2)C1 19528613 LOXNGBMYFAAQRK-SANMLTNESA-N 447.604 4.720 0 40 IJAB Cc1nc(C2CCNCC2)ncc1-c1nc(N2CCC[C@H](C)C2)ncc1-c1ccc(F)cc1 19552656 WWXHVNFORJXRCQ-KRWDZBQOSA-N 446.574 4.751 0 40 IJAB Cc1cc(C)c2c(CC(=O)N3CCC[C@]4(CCC(=O)N4)[C@H]3c3ccc(F)cc3)coc2c1 19568440 NDSKWDRJHBJQGD-FTJBHMTQSA-N 434.511 4.744 0 40 IJAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(-c2ccccc2)[nH]c1=O 19937354 RIGNNSSQSSMYAD-UHFFFAOYSA-N 427.304 4.727 0 40 IJAB Cc1cc(C)cc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 20481621 LXNKPHZTRXNAQM-VWLOTQADSA-N 448.588 4.693 0 40 IJAB Cc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 20519450 FGIYHNXMIJHZJO-ZOJNDGCKSA-N 440.568 4.814 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1cnc2scc(-c3ccccc3)n2c1=O 20767767 FGQGNGJNAZPTEZ-UHFFFAOYSA-N 444.285 4.577 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)c(C)c2)c(Cl)c1 22525001 QKJMTJWIPVRLEO-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB C[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4ccccc4Cc4ccccc4)c(=O)c23)C1 22985032 APGPXHSUEPGYEZ-QGZVFWFLSA-N 443.572 4.812 0 40 IJAB O=C1COc2cc(Cl)ccc2N1Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1 23126180 WDMVJQFRYBJEHU-UHFFFAOYSA-N 447.878 4.895 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3nnc(C4CC4)s3)[C@@H]2c2ccccc2)cc1 23968001 YAYCRADZYCJVAY-CTNGQTDRSA-N 448.548 4.547 0 40 IJAB CC(C)Cc1ccc([C@H](NC(=O)Cn2ncc3ccccc3c2=O)c2cccs2)cc1 30564703 IGGTVMIWLOFWKR-DEOSSOPVSA-N 431.561 4.562 0 40 IJAB CCc1c(C)sc2nc(SCc3nc4ccccc4o3)n(C[C@H]3CCCO3)c(=O)c12 32570721 AFDRJIREJLHQAE-CQSZACIVSA-N 441.578 4.941 0 40 IJAB Cc1cc(Br)ccc1NC(=O)COc1ccc(-c2nc(C(C)C)no2)cc1 32578618 PRVULSZGLAFVOU-UHFFFAOYSA-N 430.302 4.948 0 40 IJAB CCC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1 36628290 BXHSXENKOKWVNU-UHFFFAOYSA-N 445.954 4.800 0 40 IJAB O=C(Cc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)NCC(F)(F)F 44035927 AECJPJRXZVYPLZ-UHFFFAOYSA-N 449.654 4.576 0 40 IJAB COc1cc(OC)cc(C2=N/C(=C/c3sc(Oc4ccccc4)nc3Cl)C(=O)O2)c1 48354415 SVPZTDIEDBIQIJ-LFIBNONCSA-N 442.880 4.951 0 40 IJAB CCCN(C(=O)c1cc(-c2ccco2)nc2onc(C)c12)[C@@H](C)C(=O)Nc1ccccc1 58159161 NWCGJHWUODQLPM-INIZCTEOSA-N 432.480 4.671 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(OC)cc4)nccn3n2)cc1 67290352 DUWYMYQIWYJZMO-UHFFFAOYSA-N 434.521 4.534 0 40 IJAB CCCc1cc(-c2nc(C)c(C(=O)N3CCc4cc(OC)c(OC)cc4C3)s2)ccn1 70666225 PGRDKACFHHFHKU-UHFFFAOYSA-N 437.565 4.682 0 40 IJAB biogenic Cc1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nnc(-c2ccccc2)o1 71889629 OUQLQFUZYGGYQZ-SFHVURJKSA-N 443.956 4.657 0 40 IJAB O=C([C@@H]1C[C@H]1c1cccc(Br)c1)N1CCc2c(CN3CCCC3)cccc21 72306399 MLZFOGDWMGRRAS-LEWJYISDSA-N 425.370 4.738 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@H]3CCCN3C(=O)CCN(C)c3cccc(F)c3)n2)n1 72375872 RNDBDUPJBIEWDX-JOCHJYFZSA-N 448.546 4.561 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C[C@@H]2C=CCC2)C1 72391082 ZICVBJUNMLVYRK-NFQMXDRXSA-N 434.555 4.698 0 40 IJAB O=S(=O)(Cc1ccccc1)N1CCc2nc(-c3cccc(C(F)(F)F)c3)sc2C1 72391986 HJFKWQFMKDVGER-UHFFFAOYSA-N 438.496 4.717 0 40 IJAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)C[C@@H]1OCCc2ccccc21)OCCO3 79356654 SPLVUFNKYLECKN-JPYJTQIMSA-N 433.548 4.877 0 40 IJAB O=C(CCc1nc2ccccc2s1)NCCCOc1ncc(C(F)(F)F)cc1Cl 89875054 MWNHTJVNNXZQGN-UHFFFAOYSA-N 443.878 4.881 0 40 IJAB Cc1cc(OCC(=O)O)ccc1NC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1 95463922 BZGDBHHYHDBHPT-UHFFFAOYSA-N 436.411 4.853 0 40 IJAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cs1 96935632 HSOQPEFJHZGDGG-RGVLZGJSSA-N 435.480 4.928 0 40 IJAB CCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccccc1 102344433 FOTQBDJFXVYFGN-CAMMJAKZSA-N 439.533 4.752 0 40 IJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 219381494 CXACPNFDJIXDTG-QGZVFWFLSA-N 444.329 4.590 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3cc(Cl)ccc3C)o2)cc1 223403795 LECJLCDLYWESEI-UHFFFAOYSA-N 432.929 4.623 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223769957 TYNLAZPQMHQHOF-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C(C)C 224009942 OHTZLUGPHRGXDE-PKTZIBPZSA-N 434.565 4.987 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 224079794 AKMKFPIJGDMVOI-MRXNPFEDSA-N 434.552 4.530 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CSc1ccccc1 224329484 YUKYBYHXWWVNJG-UHFFFAOYSA-N 448.588 4.959 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 224614978 LKIQWPNKGPKCHP-YADHBBJMSA-N 447.951 4.803 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)c1 224730278 NVNUOXRKXFVQAN-SFHVURJKSA-N 445.401 4.550 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224847390 BMEMXAFYMUPOPI-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225081157 ZIMDAXUDIDAKCW-LEWJYISDSA-N 426.626 4.950 0 40 IJAB CC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(Oc5ncccn5)c4)OCC[C@@]31C2 257253541 JZIFZIXFCAMVQJ-BWPDCNPYSA-N 435.568 4.924 0 40 IJAB COc1ccc(CN2CCO[C@H](c3ccc(Nc4cccc(C)n4)cn3)C2)cc1OC(C)C 257284367 PCJVNWQHNXYKKH-VWLOTQADSA-N 448.567 4.898 0 40 IJAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Oc2ccccc2)cc1 408592273 JSINCCRIUULZGU-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C(=O)[C@@H]21)c1ccccc1 408619724 HCCWCBFBCOJSFR-HTDNTCHWSA-N 427.500 4.647 0 40 IJAB Cc1cc(Br)ccc1NC(=O)C(=O)NCC(c1ccccc1)c1ccccc1 408707739 DDYVDXJYNOHEJY-UHFFFAOYSA-N 437.337 4.644 0 40 IJAB CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 409108666 YFRFMSNFXVOMDJ-UHFFFAOYSA-N 436.459 4.724 0 40 IJAB COc1ccc(-c2cc(C(=O)NCc3ccc(OCc4ccccc4F)cc3)no2)cc1 1536456497 VMZZZPCKQGGOSZ-UHFFFAOYSA-N 432.451 4.998 0 40 IJAB C[C@@H](NC(=O)CC1(CN2Cc3ccccc3C2=O)CCCCC1)c1nc2ccccc2n1C 1548349676 SXQCZKOYQKPGTN-LJQANCHMSA-N 444.579 4.747 0 40 IJAB Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)C1 1565196358 MYKJEHCWEULGCN-LZJOCLMNSA-N 445.485 4.707 0 40 IJAB Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1 1361305 VWALZVTZHQIEEV-LJQANCHMSA-N 439.581 4.911 0 40 IJAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCCCC1 2098486 GWHMHHGEEABDRO-RDGATRHJSA-N 447.966 4.839 0 40 IJAB biogenic Cc1ccc(-c2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2N)cc1 2179331 YDKDHBKJGZUJGU-UHFFFAOYSA-N 427.618 4.553 0 40 IJAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1cccc(O)c1)N(Cc1ccc(F)cc1)C3=O 2208751 QZCKMVDXXYCGKS-QFIPXVFZSA-N 429.447 5.000 0 40 IJAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1OC 2222377 DKEPVIIMNACYSG-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB CCc1ccccc1OCCOCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O 2399738 UUMMVWKBWVLGBX-UHFFFAOYSA-N 444.531 4.730 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cccc(OC)c1OC)CC2 3230480 JSVLBEMJLUPINY-JOCHJYFZSA-N 439.533 4.570 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1cccc(C)c1 6078326 BJPWLAPINOTIRD-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 9011048 AKQRSHNEXRZUPH-UHFFFAOYSA-N 433.533 4.892 0 40 IJAB Brc1ccc2nc(N3CCN(c4nc5ccccc5s4)CC3)sc2c1 9381985 VEXGABWUUFBYIG-UHFFFAOYSA-N 431.384 4.995 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 9398841 ZWRBRHABRAOLSA-CABCVRRESA-N 429.973 4.818 0 40 IJAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)cc1 9409050 DUMLBJNCILMNLS-VWLOTQADSA-N 449.551 4.933 0 40 IJAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCC[C@H]12 9491903 GIDBLFMYQGUNMN-WIOPSUGQSA-N 445.954 4.768 0 40 IJAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc2ccccc2c1 9513135 UWANJMQKADTHLX-NDEPHWFRSA-N 434.495 4.713 0 40 IJAB O=C(Cn1ccc2ccccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9578849 ROZYPDZDBJORIB-NRFANRHFSA-N 431.879 4.626 0 40 IJAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9587007 WHWNCSUCDLJRSN-UHFFFAOYSA-N 448.850 4.791 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1 10220160 VTJDHLGAMDYPJW-UHFFFAOYSA-N 444.535 4.662 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@H](c3nc(N4CCCCC4)ncc3-c3cccnc3)C2)cc1 12089355 FIXOSSUCKZZHHC-QHCPKHFHSA-N 441.579 4.857 0 40 IJAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1=O 12520385 AHLHPASIHQNYMF-VQIMIIECSA-N 430.533 4.611 0 40 IJAB O=C1CCCN1c1ccc(NCc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)cc1 12522180 MLHITMUPYWEERQ-UHFFFAOYSA-N 434.496 4.530 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H](C)c4cccc(Cl)c4)c(=O)c23)cc1 12778573 SDYJGBRZGIGPSG-HNNXBMFYSA-N 437.952 4.964 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1cccc2c1CCC[C@@H]2O)c1ccccc1 12864751 TXYUJDMZYNGSJQ-KOSHJBKYSA-N 444.531 4.565 0 40 IJAB NC(=O)N[C@@H](CC(=O)Nc1cccc2ncccc12)c1cccc(Oc2ccccc2)c1 13112642 PUSZVWRXPQYPMT-QHCPKHFHSA-N 426.476 4.765 0 40 IJAB Cc1cc(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(C)n1C[C@@H]1CCCO1 13141837 IYVIQSHNKVHIDD-IBGZPJMESA-N 445.515 4.948 0 40 IJAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(C)cc4)c3)nc2s1 13368256 CPZDGCYRBUGRIT-UHFFFAOYSA-N 448.548 4.633 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1OC 13689207 HKRZBFHQAVUUAD-UHFFFAOYSA-N 440.565 4.917 0 40 IJAB CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2C1 14249488 TVTZFXKRVJPDFD-UHFFFAOYSA-N 427.448 4.707 0 40 IJAB CCOc1ccc(Br)cc1[C@H]1N=C(O)c2c(sc3c2CCN(CC)C3)N1 15947254 RVHYRTPRLSJIPL-KRWDZBQOSA-N 436.375 4.716 0 40 IJAB O[C@H]1CC2(CCN(C[C@H](O)c3ccc(Cl)c(Cl)c3)CC2)Oc2ccc(F)cc21 19292812 LVMKMEXQIBPQSC-OALUTQOASA-N 426.315 4.517 0 40 IJAB C[C@@H](CC(=O)N1CCC[C@H](c2nc(Nc3ccccc3)n3ccsc23)C1)n1cccn1 19455182 UBATVIMKZYNDPI-ROUUACIJSA-N 434.569 4.693 0 40 IJAB COCCc1ncc(CN2CCC[C@@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)cn1 19690231 LEGWTSDBPHXMLJ-JOCHJYFZSA-N 436.987 4.684 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccccn2)nc2c1CCCN2CCc1ccccc1 19706778 DBXRSSHAJCGOSA-DEOSSOPVSA-N 441.579 4.543 0 40 IJAB COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20357248 QDGIXBZTTUDMOV-UHFFFAOYSA-N 427.551 4.613 0 40 IJAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nc(-c2ccccc2)cs1 21179330 BHOQPSAXPBTFIA-UHFFFAOYSA-N 431.970 4.653 0 40 IJAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc2ccccc2c1 22083500 BLQFMPRFHLVVMN-QVKFZJNVSA-N 446.532 4.600 0 40 IJAB CC(C)C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 22427784 IQLUPUURKOIUBQ-XMMPIXPASA-N 436.577 4.786 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc1F 23127059 JSWKYESCTICQBA-UHFFFAOYSA-N 439.537 4.840 0 40 IJAB CCCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-n1cccc1 27028910 XKRZXSCUHFVKQF-UHFFFAOYSA-N 443.882 4.747 0 40 IJAB NC(=O)N[C@@H](CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)c1ccccc1Cl 30135265 TXIKNVXNOPNMSF-PXNSSMCTSA-N 431.920 4.546 0 40 IJAB CCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1OC 35039123 VSFBXNAKYOHQIG-VUODPORTSA-N 437.583 4.719 0 40 IJAB COc1cccc(/C=C(/C(=O)NCc2cc(OC)c(OC)cc2OC)c2ccccc2)c1 40050875 WURFINDHWSMWFD-HYARGMPZSA-N 433.504 4.578 0 40 IJAB COc1ccc(NC(=O)c2csc(Cc3nc(-c4ccccc4)no3)n2)cc1Cl 49006150 MOCBTXQPLHPOQL-UHFFFAOYSA-N 426.885 4.698 0 40 IJAB CC(=O)Nc1cccc2c1CCCN2[C@@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 58218995 MGDBPVLQYHRRMJ-KGLIPLIRSA-N 434.367 4.970 0 40 IJAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3ccccc3Br)C2=O)c1 59377891 NAZWVHPGSFEONW-LICLKQGHSA-N 449.326 4.572 0 40 IJAB Cc1cc(=O)c(C(=O)O[C@@H](C)c2ccc(F)cc2F)nn1-c1ccccc1C(F)(F)F 60922479 JKJQBPQAFFKHKL-LBPRGKRZSA-N 438.352 4.756 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64788010 OSKPLNVRUMEJRN-UHFFFAOYSA-N 425.897 4.646 0 40 IJAB CC(C)(C)c1nc(CN2CCC3(CC2)C[C@@H]3c2nc(-c3cccc(Cl)c3)no2)no1 69848088 PYAVNUGTNYSREC-MRXNPFEDSA-N 427.936 4.840 0 40 IJAB C[C@H](NS(=O)(=O)Cc1ccc(Br)cc1F)c1cccc(C(F)(F)F)c1 72232395 OSOZIODPNZNVSW-JTQLQIEISA-N 440.256 4.788 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72359044 ROSPUIMMRDJSOJ-OAHLLOKOSA-N 432.471 4.947 0 40 IJAB CC(=O)Nc1ccc(CN2CCCCC[C@H]2Cc2c(C(N)=O)sc3ccccc23)cc1 72370748 RTUYXPRNKPDULF-FQEVSTJZSA-N 435.593 4.946 0 40 IJAB CC(C)CN(C[C@@H](O)c1ccc(F)cc1)C(=O)Nc1ccccc1OC[C@H]1CCCCO1 79015189 JQKZUZKOWJICLJ-FYYLOGMGSA-N 444.547 4.997 0 40 IJAB C[C@@H](CCO)CNC(=O)Nc1ccc(-c2nc3cc(Br)ccc3s2)cc1 84637333 JKYCCOAHIJQLLQ-LBPRGKRZSA-N 434.359 4.866 0 40 IJAB CC(C)(C)c1cc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCOCC2)cc(C(C)(C)C)c1O 95476384 PZZQVFSSZAVUEZ-INIZCTEOSA-N 441.572 4.952 0 40 IJAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCc5cc(=O)n6ccsc6n5)(C4)C2)C3)cc1C 101920336 VXFSSGBOLGIFQB-JKRLWXMKSA-N 448.588 4.954 0 40 IJAB CCc1cccc(N(C(=O)c2cccc(N3CCCS3(=O)=O)c2)[C@H]2C[C@H]3CC[C@H]2C3)c1 106918771 MTMPBWFVMHTGPG-SKPFHBQLSA-N 438.593 4.624 0 40 IJAB CCCC[Sn]1(CCCC)OC[C@@H](CN(C)Cc2ccccc2)O1 195998327 VZPKQBKTFYTNPJ-HCEFKKQBSA-N 426.189 4.576 0 40 IJAB Cc1ccc(CN2CCC(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 219409390 VUNFKQWJRKNEGR-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CSc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220250785 WSEFETSGCMAGOA-NSHDSACASA-N 433.382 4.509 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 220431493 IIVSDJJCQJATTH-NSHDSACASA-N 435.760 4.748 0 40 IJAB Cc1cccc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1C 222380386 BNNGFBODFXPDBF-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C 222708456 QKSQXRGKAVGVRL-GOSISDBHSA-N 430.589 4.699 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3ccc4ccccc4c3)c2)cc1 222813419 DVIPEXVYDGJPRR-UHFFFAOYSA-N 444.556 4.903 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1 223084320 KDOYJIOGMHAAKU-RUZDIDTESA-N 446.616 4.696 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 223458522 XTRHXMDYCQLIHE-HXUWFJFHSA-N 442.625 4.652 0 40 IJAB CCCC[C@H](CC)CNC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780036 ZEORKIKXPGDQIT-UXHICEINSA-N 446.613 4.966 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccccc3)c(Cl)c2)cc1 224021543 GKFYOMILPDHBED-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2C)cc1 224057537 SEDHUGNORXOTNY-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 224572616 HFNJTWMDBREANB-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc(C)c2C)cc1OC 224680567 PPUFRGXIJIBKTI-ZHZULCJRSA-N 436.533 4.792 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(F)cc1 225351524 JLTANZGGWRMTQA-DEOSSOPVSA-N 440.559 4.633 0 40 IJAB O=C(Nc1ccc(I)cc1)c1snnc1-c1ccc(Cl)cc1 225769870 QBVCWAXIIUVPDS-UHFFFAOYSA-N 441.681 4.715 0 40 IJAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)CC2)cc1 257276201 NSTUKYFSTMNCGL-HZCBDIJESA-N 443.591 4.878 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)c2ccccc2)CC1 257337103 YRJJQEHMNWFJEE-UHFFFAOYSA-N 441.575 4.738 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]21 408673257 QUUGPDPAVYFJOF-AZOIQLNYSA-N 428.410 4.659 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)cc1C 408706972 GCODURZVWRFIQU-DEOSSOPVSA-N 426.560 4.995 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2F)cc1 409140757 SFXMNBLWFXQDQT-UHFFFAOYSA-N 440.540 4.893 0 40 IJAB CC[C@H](NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)[C@@H](c1ccc(C)cc1)n1cncn1 533744609 QRXYDSIMRVQZQE-JTHBVZDNSA-N 449.942 4.622 0 40 IJAB Cc1ccc(C[C@H](NC(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccn2)cc1 604665407 HBDDFEZKSZTLOP-VWLOTQADSA-N 427.548 4.978 0 40 IJAB C[C@H]1CC(=O)NCCN1C(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 607920983 WKLPTEXUDLDQLG-DOMQTXCISA-N 443.522 4.601 0 40 IJAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CC3CC3)CC2)C(=O)N1 643580512 YVASLDVKHUGXDF-QHCPKHFHSA-N 440.628 4.732 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(COc3ccc4ccccc4c3)n2C)cc1 649389 BAWXUAPRRSLKFZ-KRWDZBQOSA-N 432.549 4.975 0 40 IJAB O=C(N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1ccco1 725069 NCAABRXUPXTMRJ-MRXNPFEDSA-N 442.755 4.846 0 40 IJAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)c1 884157 DOUWMMHWJRVWAO-VQTJNVASSA-N 444.457 4.525 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 916479 QOOKXPHENYJYSD-KDURUIRLSA-N 436.581 4.728 0 40 IJAB O=C(COc1ccc2ccccc2c1)OCCOC(=O)COc1ccc2ccccc2c1 1678151 LODHMMSJCPKMSN-UHFFFAOYSA-N 430.456 4.537 0 40 IJAB Cc1ccc(CNC(=O)c2c(N)n(Cc3ccc(C)cc3)c3nc4ccccc4nc23)cc1 2245423 AWRYEFJVYRFXRC-UHFFFAOYSA-N 435.531 4.762 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2c(OC)cccc2OC)cc1 2335549 MFYIUBNRSJBFIZ-UHFFFAOYSA-N 446.503 4.558 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(O)cc2)N1c1nc2ccc(F)cc2s1 2445282 RTABLPSEMBPSDY-FQEVSTJZSA-N 444.443 4.997 0 40 IJAB O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccc(N2C(=O)CCC2=O)c1 2474967 WTNDURLTDNCLRG-UHFFFAOYSA-N 443.484 4.575 0 40 IJAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(F)c(F)c4)c3n2)cc1 2770324 ALDYLVUDSAQTOC-UHFFFAOYSA-N 430.361 4.873 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCc1ccccc1Cl 3365601 JTBXMQGPSGCUKP-UHFFFAOYSA-N 449.963 4.507 0 40 IJAB COc1ccc(CNCC[C@]2(c3ccccc3OC)CCO[C@H](C(C)C)C2)cc1OC 5341657 OLCUFNQLHQAXSR-UIOOFZCWSA-N 427.585 4.965 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)cc1 6547371 LMMLKZBINPJIBG-UHFFFAOYSA-N 448.504 4.604 0 40 IJAB Cc1ccccc1-n1cnnc1S[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1 8965863 QSRDFVZMVLPCJJ-IBGZPJMESA-N 428.561 4.962 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)cc1)S2 9239394 TVPPDUKNPGOEPE-OALUTQOASA-N 427.961 4.590 0 40 IJAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 9283775 SXAKIGBFONMMSL-NSHDSACASA-N 441.500 4.881 0 40 IJAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cc(Cl)ccc3OC)c3ccccn23)c1 9316946 DVBXIHXMSCILCH-UHFFFAOYSA-N 449.894 4.675 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccnc1 9663848 WVCHKDYFRAUINP-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(NC2CC2)s1)c1ccccc1 9671717 MRHPMZQNXJECHI-SFHVURJKSA-N 426.567 4.902 0 40 IJAB COc1ccc(-c2csc(NC(=O)COC(=O)c3c(-c4ccccc4)noc3C)n2)cc1 9963920 IUTNMYINYKGCOQ-UHFFFAOYSA-N 449.488 4.578 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(OC(C)C)cc1)S(C)(=O)=O 10334790 ZXKCOTBYZMVYOF-UHFFFAOYSA-N 438.977 4.621 0 40 IJAB O=C(Nc1ccc(Cl)c2ncsc12)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 10337196 RXRNSIWFTXQTOY-UHFFFAOYSA-N 449.985 4.767 0 40 IJAB O=C(c1ccccc1-c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 10975962 BDWWXBOPEUITSX-UHFFFAOYSA-N 428.576 4.854 0 40 IJAB CCOP(=O)(OCC)c1nc(Cc2ccc(Cl)cc2)oc1NCc1cccnc1 12062615 FWKYRIRPIODUDF-UHFFFAOYSA-N 435.848 4.817 0 40 IJAB COc1cccc(CN2CCC3(CC2)C[C@@]2(CO3)Nc3cc(OC)ccc3-n3cccc32)c1 12086180 WMXFBYQUDCKCEX-MHZLTWQESA-N 445.563 4.570 0 40 IJAB C[C@@H](C(=O)NCc1ccc(-c2nc(N(C)C)ncc2-c2ccncc2)cc1)c1ccccc1 12220885 LHUHEISABTWIKG-LJQANCHMSA-N 437.547 4.692 0 40 IJAB Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c(C(=O)O)c1Br 12447414 FKIIZKHDXPIRKT-UHFFFAOYSA-N 443.253 4.553 0 40 IJAB COc1cc(S(=O)(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)ccc1Cl 12463162 NMGBMGUWRBUUMM-UHFFFAOYSA-N 427.913 4.773 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 12468572 IBTVECZJKBMLHS-MOPGFXCFSA-N 431.521 4.747 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 12492450 CEJUZROWGWOZBB-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CCC(CC)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1 12879745 FVCDBNIRYJWHSJ-IBGZPJMESA-N 429.586 4.563 0 40 IJAB CCCc1cc(=O)[nH]c(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)n1 13108708 XCHUNWWHELGLAJ-UHFFFAOYSA-N 428.583 4.773 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 14155433 RARMBYYWJSHMMO-UHFFFAOYSA-N 435.387 4.707 0 40 IJAB CCn1c(-c2cccs2)nn(CN2CCC[C@@H]2c2ccc(OC)cc2OC)c1=S 14185899 WEALUBHYMAPBQJ-QGZVFWFLSA-N 430.599 4.974 0 40 IJAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N[C@@H]1CCSc2ccccc21 14250473 BXMRYYRVXKCKEN-CXAGYDPISA-N 438.496 4.862 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(C)=O 16154892 ZIPALEGWXSBEJV-UHFFFAOYSA-N 446.912 4.900 0 40 IJAB C[C@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 17987165 FCVOJQGHGGDHIQ-MJXNMMHHSA-N 442.309 4.594 0 40 IJAB OC1(c2cccnc2)[C@H]2CCC[C@@H]1CN(Cc1cccc(OCc3ccc(F)cc3)c1)C2 19330983 GKKLVCFSCMQNMX-VKSRLUHHSA-N 432.539 4.919 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)[C@H]2CC23CCC3)C1 19449049 UHGHTIPUJZDGHM-YWEHKCAJSA-N 430.592 4.830 0 40 IJAB CCc1ncc(CN2CCC[C@H](c3cc4nc(C(C)C)cc(C(F)(F)F)n4n3)C2)cn1 19523396 HEMIZFFZGJUCJT-INIZCTEOSA-N 432.494 4.604 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCN(Cc3cccc(Cl)c3)C2)nc1C 19766096 JLDARVOCRIIFQW-GOSISDBHSA-N 436.943 4.689 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)oc2c1 19901906 NWYHJSOLMUFBOL-FQEVSTJZSA-N 426.944 4.815 0 40 IJAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 20105969 JJUAQPNMAAHOLL-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C)cc2)c1 20107891 XKZJPCRHMDUJIG-LJQANCHMSA-N 438.549 4.819 0 40 IJAB COc1ccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc1 20192392 NMERSNKCXPQLQJ-OAQYLSRUSA-N 426.538 4.640 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 20239428 OYDCFKBVAVZNFP-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB C[C@H](Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1ccc(F)cc1F 22020042 JKSCYJIZCOJBDG-JTQLQIEISA-N 426.539 4.652 0 40 IJAB COc1cccc([C@H]2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)c1 25581412 WMNZOPPESRYYDQ-HXUWFJFHSA-N 442.972 4.694 0 40 IJAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc(OCc2ccncc2)cc1 27585540 PVSIQIRBMLJUAN-UHFFFAOYSA-N 430.426 4.670 0 40 IJAB Cc1nc(C2(NC(=O)c3cc(Br)c(Br)s3)CCCCC2)no1 29058459 ZRDFSRLWGGOBIT-UHFFFAOYSA-N 449.168 4.554 0 40 IJAB O=C(CSc1nccn1Cc1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32572398 MFBZDUQISYTKFX-NRFANRHFSA-N 449.576 4.549 0 40 IJAB C[C@H](Sc1nc(-c2ccco2)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2 32868658 UUQIVZLZLOZDQG-AWEZNQCLSA-N 433.489 4.780 0 40 IJAB Cc1csc(SCc2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)n1 32967403 DEOWKOZGGYLRBN-UHFFFAOYSA-N 445.654 4.509 0 40 IJAB CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1 36352646 IEEKCWWMIDRGFX-XMMPIXPASA-N 433.552 4.843 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 38756316 VKAMILJQNMUVDX-SFHVURJKSA-N 438.549 4.686 0 40 IJAB O=C(NCc1cccc(OCc2ccccn2)c1)[C@H](OCC(F)(F)F)c1ccccc1 48332058 IBQRPAWWVZQUPG-OAQYLSRUSA-N 430.426 4.597 0 40 IJAB CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc4nsnc4c3)cc2Cl)CC1 59294424 JFQHPDDJGYUEJM-UHFFFAOYSA-N 446.001 4.708 0 40 IJAB COc1ccc(-n2c(SCCOc3ccc(F)cc3)nc3ccsc3c2=O)cc1 71327672 HQPFRVKFIVPQTI-UHFFFAOYSA-N 428.510 4.766 0 40 IJAB Cn1c(CN2CCC[C@H]([C@H](NC(=O)CC3CCCC3)c3ccccn3)C2)nc2ccccc21 72330450 NODOXBUYCGKNKP-IDISGSTGSA-N 445.611 4.618 0 40 IJAB COc1ccc(CN2C(=O)CCc3c(C)nc(C4CCN(C5CCCCC5)CC4)nc32)cc1 72355727 OBIXMHVUCOFRLX-UHFFFAOYSA-N 448.611 4.785 0 40 IJAB CCOC(=O)c1cc(Cl)cc(Br)c1NC(=O)Cc1ccc(OCC)cc1 84807988 YQQLQUYLWAHBMA-UHFFFAOYSA-N 440.721 4.859 0 40 IJAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102343722 GWUDJFDDNGZWMP-ZZCKCESHSA-N 443.496 4.581 0 40 IJAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccc(Cl)cc1Cl 102641202 BEYYAGCQOUEDDW-KFMSBCHRSA-N 430.287 4.748 0 40 IJAB COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)Nc4ccccc4)cc3)C2=O)cc1 113562350 ZIHLTRNHYCQCEQ-OAQYLSRUSA-N 447.516 4.763 0 40 IJAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccccc1Cl 139073329 APZODJGGMZNXRV-UHFFFAOYSA-N 436.895 4.967 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 220374227 OFIXPRGPXJTYHC-LAUBAEHRSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223149977 BZTRIUZVTCNGCD-GOSISDBHSA-N 427.759 4.743 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccn1)c1ccccc1 223419224 UWYGEKJFHGBYFS-HSZRJFAPSA-N 435.955 4.777 0 40 IJAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1 223977812 DKCIKXBNHADARF-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224075727 ZIZUPUDDJWKRNP-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 224084211 ITNYGYQKEPBYSP-MRXNPFEDSA-N 434.552 4.530 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224103905 BOYCTBXGMRKTTN-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccc(C)cc1 224464985 MFJYGCMGWPTYQV-UHFFFAOYSA-N 449.547 4.962 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1C 225324859 VGIJVTMPIFYFJT-VWLOTQADSA-N 436.596 4.802 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)ccc1Cl 225569080 CIPVSHGJTGDKPC-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1C 225582328 SMNKKPLVGIENMX-UHFFFAOYSA-N 432.923 4.815 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)c1 225682576 QPSONKQRAMLVJT-OAQYLSRUSA-N 426.626 4.521 0 40 IJAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4cnc(C)nc4)CC3)CO[C@H]21 257281408 OPASEOPUAUMLTF-JTHBVZDNSA-N 437.584 4.715 0 40 IJAB COc1cccc(-c2ccc3nc([C@H]4CCCN(C(=O)c5ccc(F)cc5)C4)nn3c2)c1 306132695 LPLXPPVGLIAQKS-FQEVSTJZSA-N 430.483 4.564 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)N1CCCC1 408590346 GEWUXXTZGFTMBO-UHFFFAOYSA-N 447.866 4.787 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 409003099 DIDTVAREIRERLD-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc(I)c1O 409117303 QUTJGGJPOCQWNC-NVNXTCNLSA-N 449.288 4.549 0 40 IJAB COc1cccc(NC(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)c1 409125499 MSFLNZMOBNGCEV-UHFFFAOYSA-N 444.472 4.750 0 40 IJAB CN(Cc1ccccc1)C(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 409149258 ZVJDRVYSBGEYKB-AREMUKBSSA-N 430.573 4.776 0 40 IJAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1 409176201 YQJKHUMZXTUXJW-YVLHZVERSA-N 431.311 4.644 0 40 IJAB CN(CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccccc1Oc1ccccc1 532687911 UQIHAAHHZKKPME-UHFFFAOYSA-N 444.940 4.611 0 40 IJAB COCCCn1c(=O)c2ccccc2n2c(SCc3cc(Cl)cc(Cl)c3)nnc12 574797704 IMFWXBIGGIRKMD-UHFFFAOYSA-N 449.363 4.680 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c1C 920055 DPTGMMQQHLFXTQ-NRFANRHFSA-N 435.593 4.831 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 977073 YXZDQCUDDDOLRO-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(Cl)cc12 2391352 QLBNEIHEBILGMF-UHFFFAOYSA-N 437.920 4.999 0 40 IJAB CC(=O)c1cccc(-n2c(N)c(C(=O)OCc3ccccc3)c3nc4ccccc4nc32)c1 2394050 JDPOYWFKRBTGNW-UHFFFAOYSA-N 436.471 4.716 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccc(O)cc1O 2633628 QAAVKXSIYVEKQK-UHFFFAOYSA-N 429.567 4.822 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(OC)cc2OC)cc1 3220552 YGVVVZIQQARUBT-UHFFFAOYSA-N 429.476 4.817 0 40 IJAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 3513557 JRIYAXSBFGHCJH-UHFFFAOYSA-N 442.298 4.698 0 40 IJAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1cccc(-n2cccc2)c1 4122634 RDAXCWIHBIGDGQ-MUUNZHRXSA-N 436.511 4.527 0 40 IJAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccccc2)cc1 8606554 UVGLSPQSYDRUON-VWLOTQADSA-N 425.488 4.579 0 40 IJAB aggregator COc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)c1 8855217 PMZNCHJCXKHXBG-UHFFFAOYSA-N 440.293 4.950 0 40 IJAB O=C(COc1ccc(Br)cc1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1 8868737 XEVSRYUIHBYJGL-LJQANCHMSA-N 438.749 4.689 0 40 IJAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(Cl)cc2)CC1 8904427 QGOMQNZIEGZPLT-DHZHZOJOSA-N 446.378 4.950 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2Oc2ccccc21 8961115 FYFNEECEJXRSCZ-UHFFFAOYSA-N 428.897 4.913 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2ccc(F)cc2)N(Cc2cccnc2)C3=O)c1 9242875 BLSYMMLSMSLWTG-QHCPKHFHSA-N 428.467 4.679 0 40 IJAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9338159 ADGCEVMRAHXWDL-JOCHJYFZSA-N 425.488 4.774 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cncn1-c1ccccc1)CC2 9349746 UZULLGQJSNXAPV-DEOSSOPVSA-N 445.544 4.739 0 40 IJAB Cc1cccc(CSc2nnc(CCNC(=O)c3ccccc3F)n2-c2ccccc2)c1 9426784 UZHXGXCRXWDIGR-UHFFFAOYSA-N 446.551 4.980 0 40 IJAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1cc(Br)ccc1Cl 9582130 DOMQJLOEQLHVOW-UHFFFAOYSA-N 427.085 4.736 0 40 IJAB C[C@@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)Nc1ccc(C(N)=O)cc1 9730943 POOXIJZKFNDWKZ-OAHLLOKOSA-N 443.532 4.592 0 40 IJAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(Cl)cc3c2=O)cc1 9856188 MEIBAWCJWWMJPN-UHFFFAOYSA-N 448.881 4.972 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 10333522 HDHZSJDJDWWIGL-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2ccccc2C)NC(=S)N1c1ccc(F)cc1 11561332 SSLJIXQYAGCQHF-NRFANRHFSA-N 436.512 4.779 0 40 IJAB Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)nc2c1 12141012 HZJFUUXNALQFED-UHFFFAOYSA-N 431.989 4.930 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)cc1 12493079 QIUVVIBCWIIZKR-FZSIALSZSA-N 440.496 4.677 0 40 IJAB Cc1ccc(NC(=O)c2ccoc2C)cc1S(=O)(=O)Nc1ccc(Br)cc1 12552394 SYUTXJQKAPTOOM-UHFFFAOYSA-N 449.326 4.712 0 40 IJAB O=C1c2ccccc2C(=O)N1CC(=O)N(c1cccc(Cl)c1)c1nc2ccccc2s1 12774506 ZYJUFMDBGMSVMU-UHFFFAOYSA-N 447.903 4.911 0 40 IJAB Cc1ccc(Cl)cc1N(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1cccs1 12871142 HTKXRAHOGYVCKQ-KRWDZBQOSA-N 449.001 4.864 0 40 IJAB Cc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2c(C)cccc2C)c1 12871518 OAEHRYMLSZJEJP-NRFANRHFSA-N 436.581 4.766 0 40 IJAB COc1ccc2c(CSc3ccccc3C(=O)OCC(=O)C(C)(C)C)cc(=O)oc2c1 12917313 MISRCBSWFOHFCP-UHFFFAOYSA-N 440.517 4.866 0 40 IJAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCc2ccccc2C1 13138162 QPDSOYDZSIEVBP-UHFFFAOYSA-N 426.563 4.650 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 13585281 RABSVHPTSGDXDP-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2c1cnc1[nH]n(-c3nc4ccccc4s3)c(=O)c21 14163949 LIJMAFHLLTYDFC-CYBMUJFWSA-N 446.919 4.890 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1oc2ccccc2c1C 14700358 FGLPSDVBRFKVTK-UHFFFAOYSA-N 442.537 4.567 0 40 IJAB Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)nc12 15882435 FOZGTVCFYDDQFQ-UHFFFAOYSA-N 428.970 4.830 0 40 IJAB CN(C)Cc1ccc(CNC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1 16235328 JNRUSJUUALEZKE-UHFFFAOYSA-N 429.442 4.884 0 40 IJAB C[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 17099324 KMHYLCRFZNRQDT-LBPRGKRZSA-N 434.945 4.972 0 40 IJAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)c2cccc(C)c2OC)c1 19689782 LGOPKASOGJCQFF-JOCHJYFZSA-N 446.551 4.513 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@H]1CN(Cc2cn(C)c3ccccc23)CCO1 19697591 JUGHEIMBHXNKDV-OAQYLSRUSA-N 433.577 4.668 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2c[nH]nc2-c2ccccc2)CCO1 19697618 HBGUFYNEJDAVPI-FQEVSTJZSA-N 446.576 4.567 0 40 IJAB Cc1nc([C@@H]2CCCCN2Cc2ccc(F)cc2)ncc1C(=O)NCc1ccc(F)cc1 19765008 UXTRYPVQZZCGTF-QHCPKHFHSA-N 436.506 4.720 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 20489056 WQMQGUNGRPRRMH-UHFFFAOYSA-N 436.577 4.993 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)s2)c1 20836000 NGTUKTJVSTUQEI-UHFFFAOYSA-N 430.551 4.533 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(C)c(Cl)c4)ccc32)cc1 20889199 AHDYMDYHJIUYNR-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB Cc1nnc2sc(-c3ccccc3NC(=O)C(c3ccccc3)c3ccccc3)nn12 21595632 SZBMEUPUULNSEH-UHFFFAOYSA-N 425.517 4.932 0 40 IJAB O=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccc(Br)cc1 24522513 NAQLVMKXXBVEHJ-UHFFFAOYSA-N 445.334 4.780 0 40 IJAB Cc1ccc(-n2c(C)cc(C(=O)COC(=O)CCc3nnc(-c4ccsc4)o3)c2C)cc1 27168272 HKAFMOBOAQOFLW-UHFFFAOYSA-N 449.532 4.873 0 40 IJAB Cc1ccc(CN(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 30851534 YKQAAXTXOBXJKG-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB COC(=O)c1cccc(NC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)c1 32578627 WXVOCFPEMMJFQA-UHFFFAOYSA-N 443.459 4.516 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(F)(F)F)cc3)N(C)C)no2)cc1 32622784 XOQNOHQEUDEKNI-FQEVSTJZSA-N 447.457 4.792 0 40 IJAB CCOC(=O)C[C@H](O)C[C@@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 34393384 MAUQAXOHCVNUMX-YIXGJFGDSA-N 449.522 4.997 0 40 IJAB CCn1nc(C)c2c(C(=O)NC[C@@H](C)Cn3nc(C)cc3C)cc(-c3ccc(C)cc3)nc21 36613450 AGQGUVSYVUGQRJ-QGZVFWFLSA-N 444.583 4.614 0 40 IJAB CCCn1ncc2c(C(=O)Nc3ccc(Cn4cc(Cl)cn4)cc3)cc(C3CC3)nc21 36617009 UCVVNBDHSRWGNT-UHFFFAOYSA-N 434.931 4.869 0 40 IJAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c1 37197395 GDISZUPNRIHMEN-OFVILXPXSA-N 443.547 4.726 0 40 IJAB Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4F)cnc23)cc1 38651689 QWOCEEUMERTHCX-UHFFFAOYSA-N 427.888 4.865 0 40 IJAB COc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)[C@@H](C)C4)nc23)cc1 44169326 ZTBYFVIYDOPWAD-KRWDZBQOSA-N 446.576 4.684 0 40 IJAB Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H]4CC(=O)N(C5CCCCC5)C4)cc3)n2)cc1 46018749 WOOSZEJIWBXOLF-HXUWFJFHSA-N 444.535 4.832 0 40 IJAB O=C(OCc1ccc(OC(F)(F)F)cc1)c1ccc(-n2cnc3ccccc3c2=O)cc1 58102520 OXUBBFPDGUZLGQ-UHFFFAOYSA-N 440.377 4.641 0 40 IJAB CN(c1ccc(NC(=O)N2CCN(C(=O)c3ccsc3)CC2)cc1F)C1CCCCC1 58147395 KUFSMCLRPIWLAO-UHFFFAOYSA-N 444.576 4.646 0 40 IJAB Cc1cc(-c2cc(C(=O)NCCc3ccn(-c4ccccc4)n3)c3c(C)noc3n2)c(C)o1 58209872 MQJZQFNGVRJPCP-UHFFFAOYSA-N 441.491 4.566 0 40 IJAB COc1ccc(CCNC(=O)c2sc(Nc3ccc(C)cc3C)nc2C)cc1OC 71326636 KMYXOMCEPRKDEH-UHFFFAOYSA-N 425.554 4.802 0 40 IJAB CCCCCC[C@H](C)N(C(=O)c1ccc(=O)n(CCCC)n1)c1ccccc1C(=O)OC 72300861 AXZDWJWHGKLIJC-IBGZPJMESA-N 441.572 4.836 0 40 IJAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(c2ccc(F)cc2)CC1 72328441 PXQMTKYETPNDEX-UHFFFAOYSA-N 440.950 4.836 0 40 IJAB CCOCc1ccc(C(=O)NCc2cccc(-c3nn(C)cc3-c3ccncc3C)c2)cc1 72344997 QIJKCCDYAYVXOL-UHFFFAOYSA-N 440.547 4.924 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 95475158 UHICJOFSJNVULT-PLMTUMEDSA-N 426.384 4.659 0 40 IJAB O=C(NC1CCN(c2nc(-c3cccnc3)cs2)CC1)c1cccc(C(F)(F)F)c1 206985418 KYERCDMGIKMLRX-UHFFFAOYSA-N 432.471 4.623 0 40 IJAB Cc1cc(OCC(=O)NCCSCc2ccccc2F)cc(C)c1Br 218840769 MTGTXECEQRKNEF-UHFFFAOYSA-N 426.351 4.633 0 40 IJAB O=C(c1cc(Br)cs1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220926990 WUOSNSFBSLCMRA-LLVKDONJSA-N 438.372 4.717 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 223239854 JVSJHFTYAIYYJJ-IBGZPJMESA-N 430.589 4.701 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223327282 NZIGIVGWNJREAL-SFHVURJKSA-N 445.749 4.882 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 225254563 WEMVAFWGBGXOBT-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)Cc3ccccc3)c2)CC1 225845057 HFCWJZSKIPSXJA-UHFFFAOYSA-N 449.016 4.512 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN(C(=O)COc3ccccc3F)C2)n1 257253681 JZUZGWTWBIAIOO-KRWDZBQOSA-N 440.544 4.823 0 40 IJAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC[C@H](C)C4)cc3)CCOCC2)cc1 260814477 JERZPZLGMXXJTO-QFIPXVFZSA-N 436.596 4.793 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 408557436 NKCMUCDWNZGICD-INIZCTEOSA-N 444.940 4.926 0 40 IJAB CCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)n1CC 408560686 NLXKRQHKLSWVHG-UHFFFAOYSA-N 433.578 4.942 0 40 IJAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408587589 FEKSXSBEZLYDOH-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408640786 IUDPUPGJDPNWRL-CQSZACIVSA-N 435.749 4.965 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)cc1 409174527 NBDRZVRRTXLCNH-OAHLLOKOSA-N 428.533 4.696 0 40 IJAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409222819 XQBQGBONPJYINX-LICLKQGHSA-N 435.307 4.884 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Nc1ccc(F)c(Cl)c1 409227964 YEGORVRHNFZBJW-VIZOYTHASA-N 425.268 4.808 0 40 IJAB CC(C)(C)[C@H]1CC[C@](O)(CN2[C@@H](c3ccccc3)C[C@@]3(C)[C@H](O)[C@H](O)CCC[C@@H]23)CC1 585283323 NFWNTLYKJDGYBV-BSAYBIKYSA-N 429.645 4.681 0 40 IJAB CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(Cl)cc1Cl 641171 XIDCGANKGSTUQS-SFHVURJKSA-N 436.364 4.824 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC 901800 WSLBGCBOEWCZBX-UHFFFAOYSA-N 439.415 4.503 0 40 IJAB CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1 996059 VAABPBLFLBNMLM-UHFFFAOYSA-N 445.386 4.704 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2Cc2ccco2)c1 2451199 MXUGYHNCIWZQTN-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3cccc(F)c3)c3cc(OC)c(OC)cc3c2=O)cc1 2691228 UFBHRPMMKJOYOF-UHFFFAOYSA-N 445.490 5.000 0 40 IJAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2ccccc23)cc1 2693695 OYAVLRSUZNOYGM-UHFFFAOYSA-N 449.580 4.807 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1 3007336 JDSLJHXFQGJISL-UHFFFAOYSA-N 433.942 4.766 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 3059278 BOWWUPHGUXAOQX-UHFFFAOYSA-N 435.574 4.800 0 40 IJAB COc1ccc(-c2csc(NC(=O)COC(=O)CCCc3c[nH]c4ccccc34)n2)cc1 3298051 RQPDPKLSBPEPAA-UHFFFAOYSA-N 449.532 4.805 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccccc1 3403035 OFYPORRKMTXSCU-UHFFFAOYSA-N 430.533 4.907 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)c1 8191142 DXVRAOXEVPPXBH-UHFFFAOYSA-N 430.614 4.904 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 9207904 TYVXBQSIUAZVLC-WZONZLPQSA-N 436.943 4.639 0 40 IJAB Cn1cnnc1S[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 9284716 KQZQSZWDGSGSIE-OAHLLOKOSA-N 426.851 4.959 0 40 IJAB C[C@H](c1nnc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(Cl)cc1)N(C)C 9368740 NWBZLMFAJUUODK-CQSZACIVSA-N 440.960 4.886 0 40 IJAB O=c1c2nccnc2nc(SCc2ccccc2Cl)n1CCc1c[nH]c2ccccc12 9405268 HDHJHVKYKDJSJH-UHFFFAOYSA-N 447.951 4.856 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1 10007624 HBHFJQOZDPDDAI-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)cc1 10213126 RCPXVMPYKPHXMU-SFHVURJKSA-N 425.535 4.770 0 40 IJAB CCOc1ccc(-c2cc(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)no2)cc1 10232782 KSLXAYZWJDSUEJ-UHFFFAOYSA-N 429.498 4.570 0 40 IJAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCc2ccc(C)cc2)cc1OC 10840733 QOXAYLRUUKAETH-UHFFFAOYSA-N 425.506 4.612 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1c(C)cccc1CC 11118912 CXSUHGXCSHXSQZ-UHFFFAOYSA-N 434.561 4.934 0 40 IJAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCC5)n2)o1 12050763 FCTQDCQWAKBIRG-UHFFFAOYSA-N 434.521 4.652 0 40 IJAB CC(=O)Nc1nc2ccc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2s1 12323050 NGZIZDCLKDRPAI-UHFFFAOYSA-N 449.363 4.524 0 40 IJAB c1csc(-c2nnc(SCc3nc(-c4ccsc4)no3)n2C[C@H]2CCCO2)c1 12750854 QQVVNLHEBBJHQU-CYBMUJFWSA-N 431.568 4.589 0 40 IJAB COc1ccccc1-c1noc(Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)n1 12856620 SQWDRVREHUZXQE-UHFFFAOYSA-N 430.489 4.540 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12938912 AYLXWCBJQNHUMM-UHFFFAOYSA-N 440.897 4.521 0 40 IJAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1ncc(-c2ccc(F)cc2)o1 13164795 UAXWBTOIPHTZJC-AREMUKBSSA-N 441.462 4.671 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccc(Cl)cc3c2=O)cc1OC 13557275 YEYNOVONRUYREF-UHFFFAOYSA-N 425.824 4.976 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C)cc3)cc2)cc1 13977728 DONFBUDKQDZHJQ-CAOOACKPSA-N 436.533 4.846 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 14154773 CVDYFCSJBMAYFR-UHFFFAOYSA-N 438.549 4.982 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl 14412807 JXNNFSWVEWJGSA-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB Cc1cc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc(C)c1Cl 16269415 ASRMFHOXGYTVGV-UHFFFAOYSA-N 431.989 4.839 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)C1CC1 17356552 YCBISQGBWSBGFM-UHFFFAOYSA-N 439.559 4.583 0 40 IJAB Cc1ccc(-c2csc3ncc(C(=O)Nc4cccc(Br)c4)c(=O)n23)cc1 20768083 VLCHMIXEAJBQDX-UHFFFAOYSA-N 440.322 4.746 0 40 IJAB CSCc1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1 20917485 PYIPSLRQIYYXKZ-UHFFFAOYSA-N 442.531 4.968 0 40 IJAB Cc1ccc(C)c(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)c1 21156702 SPRWUTSOWDBACX-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB C[C@H]1CCc2sc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2C1 21670189 XILMYTQVUOBKRQ-LBPRGKRZSA-N 443.922 4.903 0 40 IJAB O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)c1cnn(-c2ccccn2)c1C(F)(F)F 32922150 KFCMMGQLRJYPLR-UHFFFAOYSA-N 448.788 4.952 0 40 IJAB Cc1nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)[nH]c1CC(C)C 35324982 MPZKETMDUHZFKW-UHFFFAOYSA-N 433.628 4.791 0 40 IJAB Cc1cccc(C)c1OCC(=O)Nc1nc(C)c(-c2nc(-c3cccs3)no2)s1 35673268 XHGLFDFZDOBAPQ-UHFFFAOYSA-N 426.523 4.864 0 40 IJAB CC[C@H](CCNC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C)n1cc(Cl)cn1 36616156 VTYDLSMMAZWORZ-OAHLLOKOSA-N 442.976 4.626 0 40 IJAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 40141772 NFJYRDQCGIVLPI-INIZCTEOSA-N 429.488 4.772 0 40 IJAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc1C 57491097 XCJBBYANPFWJQJ-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(C2CC2)n(C(C)(C)C)n1 59257880 QPFUVFWIDWTRDY-UHFFFAOYSA-N 437.371 4.923 0 40 IJAB C[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2N1 67197417 NXPPIUCXYHIVBE-RMLUDKJBSA-N 436.217 4.537 0 40 IJAB O=C(NC[C@@H]1CCCN(Cc2cccs2)C1)c1cc2ccccc2cc1NC(=O)C1CC1 69967578 KPPAFTALDVNMFT-SFHVURJKSA-N 447.604 4.892 0 40 IJAB CN1CCC(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)CC1 72350391 FGZGHHXBBANYJO-LJQANCHMSA-N 431.502 4.815 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCN1CC1=Cc2cc(OC)ccc2OC1 72370364 LHCBWVNDOVLQJR-LJQANCHMSA-N 448.588 4.752 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2c[nH]nc2-c2ccc(F)cc2)S1 96117230 GEKRGMOLZUIUON-DNVCBOLYSA-N 441.532 4.722 0 40 IJAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)CN3CCCCC3)CC2)n1 100728876 KNCZPTKYRUHWQL-GRGXKFILSA-N 435.616 4.538 0 40 IJAB C[C@@H](NC(=O)CSc1ccccc1C(=O)N1CCc2ccccc21)[C@H]1C[C@H]2CC[C@H]1C2 102401332 FQSFOEFFDODKKG-YSNWRPKNSA-N 434.605 4.923 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 222606350 UEMMSTKTOACDLD-FQEVSTJZSA-N 436.980 4.903 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3c4ccccc4C[C@H]3C)cc2)cc1 222874177 QHKMTQHZIHIKBC-LJQANCHMSA-N 434.561 4.706 0 40 IJAB CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)s1 223246120 LNFUCNXMPXWFHT-UHFFFAOYSA-N 431.414 4.808 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223962585 KDCQTSJTIMUBHK-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C)cc1 224019294 CBNIKBBHSNKALX-SANMLTNESA-N 444.575 4.540 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccc(F)c3)c(Cl)c2)cc1 224093798 YDEHTRLGTODJKO-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB CCCC[C@H](CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 224320830 AWRYTNNOWSOZDZ-KRWDZBQOSA-N 426.648 4.529 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 225639717 ABQBKMNXFDEAOV-HRAATJIYSA-N 434.939 4.580 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225676161 ZUDAYSIHNGJMGW-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257269300 MPJZDEGTRAKRJJ-HSZRJFAPSA-N 432.499 4.816 0 40 IJAB CCOc1ccc(CN2CCC[C@H](c3cc(Nc4nccs4)cc(C)n3)C2)cc1CO 257323329 WJSFLGLHUGIOFO-IBGZPJMESA-N 438.597 4.861 0 40 IJAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCc3cccnc3)CCOCC2)cc1 257325775 WUJREZCVFPQIKQ-UHFFFAOYSA-N 434.511 4.552 0 40 IJAB CCCc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)n(C)n1 257331283 XSDJKPWODWLJRZ-KRWDZBQOSA-N 426.948 4.625 0 40 IJAB CCc1cccc(CC)c1N1C[C@@H](C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)CC1=O 408656883 SXPNTLVBWRRYTG-KXBFYZLASA-N 427.928 4.632 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409104359 YGKSOKYZYWIGAI-VBEHJTROSA-N 431.897 4.517 0 40 IJAB O=C1N/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1c1ccc(Cl)cc1 409244289 AROMWSFNIGAAJY-NTUHNPAUSA-N 428.069 4.559 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 409344997 LWFZRSDOIYUTPI-HYTQYMIGSA-N 440.521 4.548 0 40 IJAB CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccccc1C=O 1213597579 CYYZPBOABAZJOW-NRFANRHFSA-N 444.350 4.672 0 40 IJAB CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 648859 YIMGZJFKKQBCTQ-UHFFFAOYSA-N 447.564 4.803 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccccc2)sc2c1CC[C@H](C)C2 827140 XLKMQCWQDDQCJM-WONIAPNHSA-N 428.579 4.576 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NC(C)(C)C)n12)CC[C@H](C)C3 1376558 ROTRMEKLKPZVRB-LBPRGKRZSA-N 431.631 4.594 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NCc1cccs1 2635262 SUHLMKIJRMLFSS-UHFFFAOYSA-N 442.516 4.683 0 40 IJAB COc1ccc(-c2nc(NC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)sc2C)cc1 2650808 BFAOJVXTTXUEGX-IBGZPJMESA-N 441.528 4.659 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 3062925 LZKZQEPVGVYEPX-ZKKFKWFVSA-N 444.328 4.585 0 40 IJAB biogenic C[C@H](Nc1nc(N2CCN(C(=O)C3CCCC3)CC2)nc2ccccc12)c1ccccc1 4727353 JYEIISOLXADLNZ-IBGZPJMESA-N 429.568 4.642 0 40 IJAB O=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1Cc1ccc(F)cc1 8399575 CEMQLQRUDHRPDM-SOFYXZRVSA-N 436.258 4.553 0 40 IJAB CC[C@@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc12 8436957 JJWAUTBVUNQCGL-OAHLLOKOSA-N 432.446 4.828 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1c1ccccn1 8584794 RHXPANCWDHHDOO-LJQANCHMSA-N 433.261 4.700 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 8790720 SOWNFUYKOJOTFG-NREPNLDQSA-N 449.554 4.775 0 40 IJAB biogenic CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1 8812527 YZMBKJVANAXOKM-UHFFFAOYSA-N 439.537 4.942 0 40 IJAB COC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2cccc(C)c2)S1 9193066 ZKURDKQLLCMCHF-JOCHJYFZSA-N 439.562 4.720 0 40 IJAB Cc1nc(COc2ccc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)cc2)cs1 9217960 AINOGWJSXXPJIN-UHFFFAOYSA-N 432.549 4.548 0 40 IJAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1 9238220 UWKLHWBHKMULPQ-FGZHOGPDSA-N 441.560 4.905 0 40 IJAB COc1cc([C@@H]2CC(c3cccs3)=NN2C(=O)c2cccs2)cc(OC)c1OC 9260538 GWHPVEIGIFGCOT-HNNXBMFYSA-N 428.535 4.827 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc4ccccc34)s2)cc1 9364245 DQXSTFFBZUERLL-UHFFFAOYSA-N 434.546 4.983 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NCc1ccc(F)cc1 9507981 SPICXRIPXTZLCQ-UHFFFAOYSA-N 444.601 4.983 0 40 IJAB CN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC1 9531196 VIILQKCTTOGZLD-UHFFFAOYSA-N 448.368 4.602 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 9584548 BPLBUPGXKXZSGV-UHFFFAOYSA-N 438.549 4.972 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cc(Cl)nc2ccccc12 9671430 UIJUSRZINMHPNC-UHFFFAOYSA-N 449.894 4.771 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1NS(C)(=O)=O 10329217 YUYGXECOXCYFON-UHFFFAOYSA-N 426.563 4.911 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3cc(C)n(Cc4ccco4)c3C)cc2)n1 12636562 ZXRBHOZBOQWSDF-UHFFFAOYSA-N 431.492 4.588 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C2CCCC2)cc1 12654734 LYPJNIXSBVVFFZ-UHFFFAOYSA-N 447.944 4.532 0 40 IJAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)c1 12848531 ZVQDJIRONJMZRG-UXHICEINSA-N 444.457 4.824 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1 13149534 QZAMTQYMBLNCDN-UHFFFAOYSA-N 437.879 4.765 0 40 IJAB CC(C)c1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 13668846 MGJQMVZOKVFKFG-UHFFFAOYSA-N 448.588 4.985 0 40 IJAB COC(=O)c1sc2nc(/C(Cl)=C/c3ccc4cc(OC)ccc4c3)[nH]c(=O)c2c1C 15352653 MZTDHECUUVIWBJ-SXGWCWSVSA-N 440.908 4.978 0 40 IJAB CCCCn1nc(C)c2c(C(=O)Nc3cnn(Cc4ccc(Cl)cc4)c3)cc(C)nc21 17100934 KWZCQIIDUNWDGN-UHFFFAOYSA-N 436.947 4.999 0 40 IJAB CCOc1ccc(N2CCn3c(SCc4ccc(Br)cc4)nnc32)cc1 17307779 LUZHZMWFCBBIFN-UHFFFAOYSA-N 431.359 4.883 0 40 IJAB O[C@H](CN1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc(Cl)c(Cl)c1 19292814 LVMKMEXQIBPQSC-RBUKOAKNSA-N 426.315 4.517 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC(c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)CC1 19373326 JRQPUZYLZIQZQP-HSZRJFAPSA-N 443.551 4.557 0 40 IJAB Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1 19687027 JWUZYVKVHPRKNU-JOCHJYFZSA-N 436.531 4.923 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccccc1Cl 19818185 LFOLIAKJIGFKHU-RTWAWAEBSA-N 439.943 4.851 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(F)ccc2F)cc1)c1ccccc1 20023902 DOKKUKKSNCXYEO-INIZCTEOSA-N 444.503 4.576 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)NC4CCCCCC4)[nH]c(=O)c23)C1 21882593 BPQHLOYGRDAAQD-HNNXBMFYSA-N 429.630 4.907 0 40 IJAB O=C(COc1ccc(Cl)cc1)NC[C@@H](c1ccsc1)N1CCc2ccccc2C1 22766000 NZJYXQZZYDIYMA-QFIPXVFZSA-N 426.969 4.696 0 40 IJAB C[C@@H]1CN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)C[C@@H](C)O1 22851966 CVVMUTDTNNDNIO-XNJGSVPQSA-N 444.944 4.608 0 40 IJAB CC(=O)N1C[C@@H](C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)Oc2ccccc21 24474936 YOBHKTVBGVLLFK-NRFANRHFSA-N 429.501 4.716 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1 30849278 UFPQSXZMZTZBNR-UHFFFAOYSA-N 428.941 4.554 0 40 IJAB CCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)NCc1cccs1 33778276 LPSNRLUAJWDSNZ-OAQYLSRUSA-N 446.576 4.685 0 40 IJAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4cccc(OC)c4)c3c2=O)c1 35400471 MRYGWLZTYNGLPI-UHFFFAOYSA-N 443.478 4.604 0 40 IJAB CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC[C@H](C)C3)c(O)n2n1 36370432 RPKHDHKQRPZVIK-LRDDRELGSA-N 435.391 4.643 0 40 IJAB CCn1nc(C)c(CN(C)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)F)n2)c1C 36613801 WROQEZMKZGINFQ-UHFFFAOYSA-N 431.487 4.568 0 40 IJAB COc1cc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc(OC)c1OC 38678369 WTPWJGXZAGEYIB-DHZHZOJOSA-N 446.459 4.722 0 40 IJAB CCCOc1c(Cl)cc(C(=O)NCc2ccc(C(=O)N[C@H](C)CC)cc2)cc1OCC 40121966 CAWHKHGPAGFXAG-MRXNPFEDSA-N 446.975 4.986 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1 44880688 HKYBBGIKCSPZGA-IBGZPJMESA-N 441.531 4.552 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)c(C)c1 57488593 GBWUQRGXARZULE-UHFFFAOYSA-N 435.574 4.819 0 40 IJAB COc1ccc(CCC(=O)N2CCN([C@@H](C)c3ccc4cc(OC)ccc4c3)CC2)cc1 72304872 CLSKDMGMMMSZGR-FQEVSTJZSA-N 432.564 4.695 0 40 IJAB C/C(=C\c1ccccc1)CN(C)Cc1nc(C)c2c(n1)N(Cc1ccc(F)cc1)C(=O)CC2 72371021 SITLZXILNKFUKW-XDJHFCHBSA-N 444.554 4.939 0 40 IJAB CCc1nnc(Nc2cncc([C@H]3CCCN3Cc3ccc4c(c3)CC(C)(C)O4)n2)s1 72376406 CRCFWWWHQKKUEC-GOSISDBHSA-N 436.585 4.685 0 40 IJAB O=C(Nc1ccc2cc[nH]c2c1)[C@@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2 72401225 CKGQXHUMUFHAOR-YKSBVNFPSA-N 443.547 4.838 0 40 IJAB O=C(C[C@@H]1CC2(CCN(C(=O)Nc3ccccc3)CC2)Oc2ccccc21)NCC1CC1 96079915 JJROQKZGRMLIIF-HXUWFJFHSA-N 433.552 4.536 0 40 IJAB O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)C1c2ccccc2Oc2ccccc21 96103754 HGUQAKPRKKVJFX-UHFFFAOYSA-N 427.426 4.833 0 40 IJAB COc1cc(OC)c([C@@H]2C3=C(O)C[C@@H](c4ccccc4)CC3=Nc3nc(C)nn32)cc1OC 102704745 HZJFKSPTKVQDIE-UPCLLVRISA-N 446.507 4.678 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)cc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682067 ZLQUDALNURFKLX-KRWDZBQOSA-N 429.369 4.794 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1F 222387492 SIANKJWFOOJHRO-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 222768569 UXOLMAUIAHYCIP-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB COc1ccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223084415 COLGWSJCBJEVGH-LJQANCHMSA-N 442.625 4.651 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc2N1CC(C)C 223120262 CBKQZGOCPNQCPX-UHFFFAOYSA-N 440.352 4.829 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 223311496 KTQRYOIVAGWZNI-NRFANRHFSA-N 430.976 4.749 0 40 IJAB O=C(NCCc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223420288 FJFQEIKOKLAXNV-RUZDIDTESA-N 434.536 4.572 0 40 IJAB C[C@H](CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 223420578 ASJSKMHNTOIDIV-BCHFMIIMSA-N 430.573 4.994 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 223467332 BOHNHDRIFGHOBE-NRFANRHFSA-N 430.614 4.831 0 40 IJAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 223667377 ZYHDDOXOCYGNPA-LEWJYISDSA-N 441.940 4.531 0 40 IJAB CCc1ccc(OCC(=O)NCCOc2ccccc2C(C)(C)C)c(Br)c1 223704172 XIRIJAJCXSGNDZ-UHFFFAOYSA-N 434.374 4.883 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 223873137 OPIFBVJJNVHHNX-KRWDZBQOSA-N 434.939 4.582 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c1 224141187 QFKSCGWMFWHYGK-UHFFFAOYSA-N 438.593 4.519 0 40 IJAB CC(C)(C)c1ccc(OCCNC(=O)COc2ccc(Br)cc2Cl)cc1 224263188 FZRXWOUETBECMO-UHFFFAOYSA-N 440.765 4.974 0 40 IJAB C[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccc1 224266446 FTAZLICFMVJRCR-MRXNPFEDSA-N 428.941 4.656 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 224288457 UUIXDWFMLFNYKX-RUZDIDTESA-N 432.539 4.535 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)cc(C)c1 225547608 HVUYOUWHVJAKHB-SANMLTNESA-N 428.576 4.540 0 40 IJAB CCOC(=O)c1cc(NC(=S)N[C@@H](CC)c2ccc(OC)c(OC)c2)ccc1Cl 225720526 LTNGJBYWXKKEEJ-KRWDZBQOSA-N 436.961 4.972 0 40 IJAB CCOc1ncccc1C(=O)N1CCC[C@H](c2cc(-c3cccc(OC)c3)cc(C)n2)C1 257235856 GZVNDRIKPWRMRC-FQEVSTJZSA-N 431.536 4.879 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCOC[C@H](Cc2cccn3nccc23)C1 257235900 HAAAGTQHCXWFBU-OAQYLSRUSA-N 427.548 4.701 0 40 IJAB O=C1O[C@@]2(CCN(Cc3ccccc3OCc3cccnc3)C2)CN1c1cccc(Cl)c1 257297598 RHZNZOFGGZRJQF-RUZDIDTESA-N 449.938 4.915 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cc(C)ccc3C)S(C)(=O)=O)ccc21 408606580 KVSJKQYDAKFLAI-UHFFFAOYSA-N 449.576 4.836 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cc(C)ccc2C)cc1 409029007 WUWRATJRDXRPFI-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CCOc1ccccc1N(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409134619 SNEDTVMVILCTPK-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OC(C)C)c3)C(=O)[C@@H]21)c1ccccc1 409367564 AMBVPDBBKFGMGK-KOVSNXQUSA-N 427.500 4.647 0 40 IJAB CN1CCCCCN(C(=O)c2ccc(F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582922 QYSDSWGHEROTDS-VWNXMTODSA-N 438.543 4.914 0 40 IJAB COc1ccc(-c2nc(-c3c(C)nc4scc(C)n34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547200833 JRAFCLOFSDNONG-UHFFFAOYSA-N 448.504 4.713 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)c1C 649926 HSNUSKPZZDTWAS-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB COc1ccc(C)cc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCC1)c1cccs1 800245 QUMUPIOMBQRMQX-GOSISDBHSA-N 440.487 4.761 0 40 IJAB O=C(Cc1ccc(Br)cc1)Nc1nnc(COc2ccc(Cl)cc2)s1 987636 JISQEBPITRFSHC-UHFFFAOYSA-N 438.734 4.714 0 40 IJAB COc1ccc([C@@H]2S/C(=C\c3ccccc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 1633743 ORVYVHFVRCCFLN-YVVITCHPSA-N 430.529 4.584 0 40 IJAB O=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1ccc(Cl)cc1 1810886 ZQIMRIYEGVRCJY-UHFFFAOYSA-N 425.868 4.728 0 40 IJAB O=c1c(F)cn(Cc2ccc(Cl)cc2Cl)c(=O)n1Cc1ccc(Cl)cc1Cl 2063826 RGVSWMTTZGEIBW-UHFFFAOYSA-N 448.108 4.859 0 40 IJAB O=S(=O)(c1cccs1)N1CN(Cc2ccc(Cl)cc2)c2nc3ccccc3nc21 2421568 GNQHZOZNPMYNMW-UHFFFAOYSA-N 442.953 4.518 0 40 IJAB aggregator COc1ccc([C@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)O)cc2)cc1 2751005 AOFVNEWOAJMCCZ-DEOSSOPVSA-N 439.471 4.842 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccccc2F)c1C 2775475 OMFUGNGSNXNOKS-UHFFFAOYSA-N 432.498 4.938 0 40 IJAB S=C1NC2=C(CCCCC/C2=C\c2ccc3c(c2)OCO3)[C@@H](c2ccc3c(c2)OCO3)N1 3190152 IHWNFLNMUWSRNS-UEVZPOJISA-N 448.544 4.965 0 40 IJAB O=C(NC(NC(=O)c1ccccc1F)c1ccc(Br)cc1)c1ccccc1F 3278293 BWJKDLDAWPNDOP-UHFFFAOYSA-N 445.263 4.586 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2 3312534 JRFAJABNGKXMOA-UHFFFAOYSA-N 438.911 4.961 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1csc2c1CCCC2 3371770 XGVXFJMZQHPJID-UHFFFAOYSA-N 430.570 4.513 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2Cl)c1C 6229312 UCGINXJBCJVAOB-RZQQEMMASA-N 432.973 4.676 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O 6481665 QUUQPDNMEJXKAY-UHFFFAOYSA-N 435.471 4.946 0 40 IJAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3oc4ccccc4c3cc2OC)c1 8691971 MNUQVXHSJISGBD-UHFFFAOYSA-N 436.489 4.739 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)c(OC)c3)o2)cc1 9056341 FJEXIKAANDSMLI-UHFFFAOYSA-N 427.526 4.575 0 40 IJAB CCc1ccc([C@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9197077 MOVYQEULLHWWQP-WOJBJXKFSA-N 441.988 4.763 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238265 UKKPKDMXECBKFZ-VQTJNVASSA-N 447.951 4.996 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239574 GPTOUUGGXLORFC-ROUUACIJSA-N 447.486 4.647 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1C[C@H](O)c1ccccc1 9292414 AEHPWXWXVIHMOO-SIKLNZKXSA-N 431.875 4.725 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccnc2)N1Cc1ccccc1 9293303 XNMHLVSACAYZRL-FQEVSTJZSA-N 447.288 4.696 0 40 IJAB COC(=O)Nc1c(-c2ccccc2)nc2c(Br)cc(Br)cn12 9327437 RWMNIAMNPSWQDI-UHFFFAOYSA-N 425.080 4.705 0 40 IJAB CCCOc1ccc(OCCSCc2cc(=O)n3cc(Br)ccc3n2)cc1 9337681 BQYMXMLTYKCCRB-UHFFFAOYSA-N 449.370 4.558 0 40 IJAB COc1cc(CNc2ccccc2C(=O)NCCc2ccccc2)ccc1OC(F)F 9469029 RUOXJPPENJMPAN-UHFFFAOYSA-N 426.463 4.881 0 40 IJAB O=C(NC1=NCCS1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccc(Cl)cc1 9576160 SNRNLHGSNBIYKP-UHFFFAOYSA-N 447.951 4.633 0 40 IJAB Cc1noc(C)c1CC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9593902 SGKHVXZKAXVMEJ-UHFFFAOYSA-N 434.927 4.999 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9633691 ZPKRODWXVNVPLP-UHFFFAOYSA-N 428.539 4.696 0 40 IJAB COC[C@@H](C)n1c(C)cc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c1C 9646542 OUIVYQURYRVDLW-MRXNPFEDSA-N 435.549 4.634 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)nc2ccccc21 9833394 SWZUBGURZLNRQE-UHFFFAOYSA-N 434.496 4.696 0 40 IJAB CCCc1cc(=O)oc2cc(C)c3c(c12)O[C@H](c1cc(OC)c(OC)c(OC)c1)CC3=O 12296568 AFJANIIFFCUTEP-KRWDZBQOSA-N 438.476 4.786 0 40 IJAB biogenic CC(C)c1ccccc1NC(=O)[C@@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12760155 VFQHVOHBMJTPSW-GOSISDBHSA-N 436.552 4.503 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)cc1Br 12874289 CAEWHDCRJOFKLE-SNVBAGLBSA-N 438.265 4.516 0 40 IJAB COc1ccc([C@@H](NCC(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1 12920913 VWUGVUOMYSIIEO-QFIPXVFZSA-N 443.316 4.915 0 40 IJAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C(C)(C)C)ccc2O)cc1 13000620 SASXWIIDFMTEMW-UHFFFAOYSA-N 426.542 4.648 0 40 IJAB COCCCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccoc1C 13512325 UMTBUJAZTKGABL-UHFFFAOYSA-N 436.537 4.767 0 40 IJAB COc1ccc(CCc2nnc3sc(COc4ccc5ccccc5c4)nn23)cc1OC 13691821 GEXSLRXMOPJEPW-UHFFFAOYSA-N 446.532 4.720 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1Cl 14154910 RRRZDIGGSHBZLZ-UHFFFAOYSA-N 440.801 4.867 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C 14398166 UTZVKRUPAPPDFL-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(Nc1ccc(Br)cc1Cl)c1cccc(I)c1 14785337 YREZLSXYAARAJK-UHFFFAOYSA-N 436.474 4.959 0 40 IJAB CCOc1ccc(-c2nc(CN(CC)CC(=O)Nc3ccccc3OC)cs2)cc1 16588207 IWFMIFCPNXKLOT-UHFFFAOYSA-N 425.554 4.678 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(O)N(C)C(=O)N(C)C2=N1 17045853 JKZZFTILPCPZJV-SFHVURJKSA-N 436.899 4.515 0 40 IJAB Cc1cc(NC(=O)c2ccccc2C)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17135868 FRXBCMXCIABICR-UHFFFAOYSA-N 443.898 4.524 0 40 IJAB CC(=O)OCc1ccc(CN2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)o1 19023031 VYDZBRVBPSXIDS-NRFANRHFSA-N 438.480 4.844 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@@H](C)Cc3cccs3)C1)N2 19127255 OXHUOTDOHLMMEI-QXRTWZOPSA-N 440.535 4.658 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccc(OC)c2)C1 19528736 GBSXVOAPAHDIBB-MUUNZHRXSA-N 443.591 4.718 0 40 IJAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C(\Cl)c1ccc(Cl)c(Cl)c1 19691791 DPEAWYLALVJGPN-ZSOIEALJSA-N 430.715 4.687 0 40 IJAB Cc1nc([C@H]2CCCN2C(=O)C2CCCC2)nc2c1CCC(=O)N2CCCc1ccccc1 19740719 VWYWMRQHENFHQW-HSZRJFAPSA-N 446.595 4.551 0 40 IJAB CCOC(=O)c1sc2ncnc(Sc3nnc(C)n3-c3ccccc3C)c2c1C 22081951 ZZMDFZOXGCCXTM-UHFFFAOYSA-N 425.539 4.525 0 40 IJAB CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22274440 VWOHPDYXCYBKGA-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(Cc1cccc(Br)c1)C1CC1 25090138 QGFOPGACRLSAEE-UHFFFAOYSA-N 438.369 4.985 0 40 IJAB O=C(NCC(F)(F)F)c1ccc(CN(Cc2ccc(Br)cc2)C2CC2)cc1 29696995 GDOHYUKWQCRBKH-UHFFFAOYSA-N 441.291 4.906 0 40 IJAB O=C1C[C@H](c2cccc(Cl)c2)Cc2c1cnc1nc(NCCc3ccccc3)[nH]c(=O)c21 30903386 BKNIAFXHJQSKQF-QGZVFWFLSA-N 444.922 4.539 0 40 IJAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 32126919 NFNWYYKLHBDHEH-UHFFFAOYSA-N 435.553 4.785 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)c1ccccn1 35289664 ULCWZHUPUPPSFW-QFIPXVFZSA-N 447.585 4.905 0 40 IJAB Cc1ccccc1C1=N/C(=C\c2ccc(/C=C3\N=C(c4ccccc4C)OC3=O)cc2)C(=O)O1 35350936 VJCPCEDNBSWHBE-MPKYGIEOSA-N 448.478 4.992 0 40 IJAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)C2=O 36253678 DIABIDXMDYIQPO-UHFFFAOYSA-N 439.478 4.561 0 40 IJAB C=Cc1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2cccn3cnnc23)cc1 49404982 CDKHFJCJGDYNPJ-UHFFFAOYSA-N 432.549 4.891 0 40 IJAB Cc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4F)cc3)cn2)c1 49422196 NZJLPKBVRRXTMS-UHFFFAOYSA-N 428.467 4.884 0 40 IJAB CS(=O)(=O)c1ccc(-c2csc(Cc3cn4cc(Cl)cc(Cl)c4n3)n2)cc1 69417505 DBQPQMNXTYFRMP-UHFFFAOYSA-N 438.361 4.759 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)CCC2 72372886 AEBWYJSITGTJTM-NRFANRHFSA-N 447.608 4.523 0 40 IJAB Cc1cnc(C(=O)N2CC[C@H](c3cc(Cc4ccc(C(F)(F)F)cc4)cc(C)n3)C2)cn1 72374768 LEFGVHAISVXDOJ-IBGZPJMESA-N 440.469 4.728 0 40 IJAB O=C(NCCc1cccnc1)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1 96154464 RVZVCAWCDHPRTA-UHFFFAOYSA-N 426.501 4.986 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(C(C)C)cc2)cc1 100798217 ADKGJPQEHDMNTP-ZILOHOTNSA-N 440.609 4.619 0 40 IJAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccc(F)c(Cl)c1 101354159 MCHPJUUXZVCCPQ-UHFFFAOYSA-N 435.886 4.653 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 102325422 FEZCXRDDVKUDOY-FUHIMQAGSA-N 437.565 4.699 0 40 IJAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 102518606 QBVYKBZNOALQIC-OTLGMJNYSA-N 435.479 4.884 0 40 IJAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCc1ncno1 104693168 VIFHPCKQURXCND-YHUYYLMFSA-N 429.521 4.669 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1)[C@@H](C)C(=O)NC1CCCC1 223782394 QGURFKQQNAPULW-NRFANRHFSA-N 436.596 4.973 0 40 IJAB CC[C@H](NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c1)c1ccccc1 224062400 ASMVNQXICDHPSG-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB CCc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc2Cl)cc1 224070700 QXZVSHYTAZZJFL-UHFFFAOYSA-N 444.940 4.964 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224176810 OTVRBTMZLVRCJI-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB O=C(COc1ccc2ccccc2c1Br)NCCOc1ccccc1Cl 224256068 FEXPTIHBGQIGKV-UHFFFAOYSA-N 434.717 4.830 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224269077 OFINIIHJRXONPC-IBGZPJMESA-N 430.976 4.525 0 40 IJAB CC[C@@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224314415 PGHHBIUMBTYBCZ-QHCPKHFHSA-N 436.577 4.739 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1 224408810 NNFOVEAGDSWBKX-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CC(C)[C@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 225194954 OAKFYKQUQYLOHW-FQEVSTJZSA-N 436.577 4.856 0 40 IJAB Cc1ccc(Cl)cc1Nc1cnn([C@@]23C[C@H]4C[C@H](C[C@@](C(=O)O)(C4)C2)C3)c(=O)c1Cl 245232054 ONGHEVCDAUQRGI-DQEHQXCCSA-N 448.350 4.982 0 40 IJAB COC(C)(C)C(=O)NC[C@H]1CC[C@H](c2c(C(=O)NC(C)C)sc3ccccc32)CC1 257228753 FVBZXFYSUNUKIJ-QAQDUYKDSA-N 430.614 4.855 0 40 IJAB Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2)O3)c1 257289583 PZHHRUVJPDJWNO-NDEPHWFRSA-N 443.543 4.701 0 40 IJAB Cc1ccccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 408548411 QZRKTAPQEXWOLN-UHFFFAOYSA-N 447.000 4.850 0 40 IJAB COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c1C 409228908 HAASEOKLNIXCRW-XDHOZWIPSA-N 436.851 4.792 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c(C)c1 409390180 JXSAEMYHWLGQND-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(Cc1cccnc1)CC2 643565347 XFKDPDCFAHNVOQ-UHFFFAOYSA-N 435.612 4.708 0 40 IJAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc2ccccc2c(O)n1)OCCO3 655956509 UAUPETZVIPOVKW-INIZCTEOSA-N 430.504 4.740 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 627946 QNVUMTYNSJCVCQ-UHFFFAOYSA-N 438.549 4.612 0 40 IJAB Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CC[C@@H](C(C)(C)C)C3)cc1 643953 FZPJYLNSTRDWOM-GOSISDBHSA-N 440.609 4.932 0 40 IJAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1c(F)cccc1Cl 684388 WZLIKLYMWOOMQH-IBGZPJMESA-N 430.892 4.887 0 40 IJAB CCOc1ccc(-c2nnn([C@@H](C)C(=O)N3c4ccccc4CCc4ccccc43)n2)cc1 932080 FKPRRJSHJJKKOO-SFHVURJKSA-N 439.519 4.763 0 40 IJAB Cc1ccc2c(c1)cc(CN(Cc1cccnc1)C(=O)Nc1ccccc1C)c1nnnn12 1367184 CPGXFWYAEGVFIW-UHFFFAOYSA-N 437.507 4.524 0 40 IJAB CC[C@H](C)N1CC(=O)N2[C@@H](c3ccc(C(C)C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2097268 XDBHFLWZLDVQGE-VPWGAPMNSA-N 429.564 4.775 0 40 IJAB biogenic COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccccc2)cc1 2100283 PBYXTSJTPXMCFP-XMMPIXPASA-N 425.484 4.898 0 40 IJAB biogenic CCCCc1ccc(-n2c(N)c(C(=O)O[C@H](C)COC)c3nc4ccccc4nc32)cc1 2378220 AUOAVKOBWQUBET-MRXNPFEDSA-N 432.524 4.690 0 40 IJAB COCCCn1c(SCc2cc(C(=O)OC)c(C)o2)nnc1-c1ccccc1Cl 3293522 XJXRIJSOGBLOJU-UHFFFAOYSA-N 435.933 4.615 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(Cl)cc1F 3372593 YTQZIWQULQJIAK-UHFFFAOYSA-N 443.887 4.561 0 40 IJAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2cccs2)c(C(=O)OC)c1C 6631560 XOBSYUKPWXLYPX-UHFFFAOYSA-N 444.534 4.808 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)CNc2ccccc2CN(C)C2CCCCC2)c1 9220424 QVBBPABZEJCDCT-UHFFFAOYSA-N 443.975 4.942 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)S2 9239406 OZYKHIBPMWUWLY-PMACEKPBSA-N 441.988 4.899 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1 9285625 WQXPOOBYLMNNLV-UHFFFAOYSA-N 443.532 4.571 0 40 IJAB Cc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc(NS(C)(=O)=O)c4)=NN32)cc1 9489446 XKTRNUUAOVLLAT-LADGPHEKSA-N 433.533 4.609 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2Cc2ccco2)c1 9497376 SWOKMEUHUQSDLN-UHFFFAOYSA-N 448.548 4.943 0 40 IJAB COc1ccc2c(CSc3nnc(-c4ccco4)n3Cc3ccccc3)cc(=O)oc2c1 9633963 UKQFKXSWUGKVRM-UHFFFAOYSA-N 445.500 4.994 0 40 IJAB Cc1noc(C)c1COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 9661931 APMJURRDPOQPLM-UHFFFAOYSA-N 448.397 4.685 0 40 IJAB CCn1c(SCc2nnnn2-c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 9790690 DOOOWKIABFGSFH-UHFFFAOYSA-N 432.340 4.540 0 40 IJAB Cc1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(F)cc3c2=O)cc1 9858964 NEHXZBSISGFOND-UHFFFAOYSA-N 441.911 4.984 0 40 IJAB COCCn1c(C)cc(C(=O)COC(=O)c2ccccc2OCc2ccc(F)cc2)c1C 9960762 MURCKORJUOJSET-UHFFFAOYSA-N 439.483 4.509 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1ccccc1CN1CCCCC1 10281073 BAXAJWJORXJVJP-QGZVFWFLSA-N 431.374 4.519 0 40 IJAB C[C@H](c1ccccc1)n1c(SCC(=O)N(C)Cc2ccccc2)nc2ccccc2c1=O 11499494 JPKGYUCLSOQPBN-LJQANCHMSA-N 443.572 4.757 0 40 IJAB CC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc(OC[C@@H]3CCCO3)cc2)c1 12137327 ANTOSBQMJULIHO-QFIPXVFZSA-N 442.581 4.796 0 40 IJAB CCN(CC)CCN(C(=O)c1ccc(C(C)=O)cc1)c1nc2c(OC)ccc(C)c2s1 12140902 ROINXLZXGHVKRP-UHFFFAOYSA-N 439.581 4.805 0 40 IJAB COC(=O)c1ccc(N2CCC(C)CC2)c(NC(=O)c2ccc(SC)cc2OC)c1 12417819 LKMHBJCRKUJZJZ-UHFFFAOYSA-N 428.554 4.692 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1cccs1 12568499 WATFGDHWHMJZJX-UHFFFAOYSA-N 435.530 4.759 0 40 IJAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1O 12590989 NFHBXSDMIQCINC-SOZJPDODSA-N 443.805 4.657 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccc(C)cc3C)CC2)c2ccccc12 12791940 ZAXGUGUWDKHWND-UHFFFAOYSA-N 444.575 4.976 0 40 IJAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3nnc(-c4cccc(C)c4)o3)cc2)cc1 12909192 HBYGXQLNZXYOBM-UHFFFAOYSA-N 440.503 4.731 0 40 IJAB Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)nn2)n1 13009871 SVSZDLJASRISRF-UHFFFAOYSA-N 432.915 4.857 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)[C@H](Sc1ncnc2[nH]cnc12)c1ccccc1 13578803 NRBZHTTXCTVXDG-MRXNPFEDSA-N 429.427 4.844 0 40 IJAB CCc1cc(=O)oc2c(C)c(OCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)ccc12 13629113 AHUWJTLFOMTTIC-UHFFFAOYSA-N 438.911 4.536 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)cc1Cl 14269203 ADQNVDGLRYKNJU-UHFFFAOYSA-N 442.972 4.796 0 40 IJAB O=S(=O)(Nc1ccc(Br)c(Cl)c1)c1ccc(Br)s1 14413634 HCVUVFSCJWQIQR-UHFFFAOYSA-N 431.558 4.727 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15583498 LIXURMPKFCEVCR-IBGZPJMESA-N 438.524 4.532 0 40 IJAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccccc4)ccc3o2)cc1 16691965 OZSDIHRRPDIZTG-UHFFFAOYSA-N 447.516 4.786 0 40 IJAB Cc1cc([C@H]2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)on1 19120159 UELZDPKIEDNJID-MRXNPFEDSA-N 433.434 4.679 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccc(C)cc2)nc(C2CC2)n1 19209936 NDZUITQIUSSKMX-QHCPKHFHSA-N 439.563 4.828 0 40 IJAB Cc1ccc2c(NC(=O)c3cc(C4CCN(C(=O)C5CCCC5)CC4)no3)c(C)ccc2n1 19221687 NDWKXCQWSJWSDZ-UHFFFAOYSA-N 446.551 4.988 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 19448729 NCMVJMPWMQQWEG-YWEHKCAJSA-N 445.607 4.781 0 40 IJAB CC(C)Oc1ccc(CN2CCC(O)(Cn3c(C(F)(F)F)cc4cccnc43)CC2)cc1 19450586 BNEVWDJBMGQRPP-UHFFFAOYSA-N 447.501 4.869 0 40 IJAB CCCN1CCc2c(sc3ncn4nc(COc5cccc6ccccc56)nc4c23)C1 20358464 URLZVYVCUKRXSG-UHFFFAOYSA-N 429.549 4.839 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccccc2)c1 21031698 LPTJABRILYCSLI-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB Cc1cccc(-n2nnnc2SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1 21262970 FOZOLQMBHYWYMB-JOCHJYFZSA-N 449.967 4.622 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1cccs1 22387094 YHNRCNQASXQHGI-UHFFFAOYSA-N 438.933 4.683 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@@]1(C)CC1(Cl)Cl)CC2 23260257 SDLJZYLCKFZZOU-IEBWSBKVSA-N 426.365 4.823 0 40 IJAB CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610625 OULLUPHYMSOGIO-UHFFFAOYSA-N 434.989 4.644 0 40 IJAB CN(C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C1CCCCCC1 24988071 DLTSQMAJAWQQQY-UHFFFAOYSA-N 434.989 4.960 0 40 IJAB O=C(Nc1cccc(OCc2ccccn2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 26246435 NGDITOBVDLZJES-LJQANCHMSA-N 449.938 4.805 0 40 IJAB CC1=C[C@@H](CNC(=O)Nc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 30881262 TZWKKKIEIQJTCC-FIXSFTCYSA-N 434.584 4.764 0 40 IJAB biogenic,in-vitro Cc1ccc(-c2c(C)sc3nc(CNc4ccc5c(c4)NC(=O)[C@@H](C)O5)[nH]c(=O)c23)cc1 32814879 BSJBEAJVNVQHDU-CYBMUJFWSA-N 446.532 4.600 0 40 IJAB Cc1noc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CC[C@H](C)C4)n1 32895098 KUYGVYHABQHQMV-NSHDSACASA-N 442.541 4.695 0 40 IJAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4cc(F)ccc4F)c3)cc(=O)n2c1 33068168 CWXKYFXMOHHPHJ-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1 34718651 SBOJCEFLNPIWCZ-UHFFFAOYSA-N 445.475 4.565 0 40 IJAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 38755087 UMOOVUBWKFCUPY-INIZCTEOSA-N 446.931 4.552 0 40 IJAB Cn1cc(-c2nc(C(=O)Nc3ccc4[nH]c(-c5ccccc5Cl)nc4c3)cs2)cn1 40156455 MHPACCNXSKKWHI-UHFFFAOYSA-N 434.912 4.993 0 40 IJAB C[C@@H](NC(=O)Nc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 57015961 BEOGQCISYQTHMW-WZONZLPQSA-N 438.572 4.961 0 40 IJAB CC(C)n1cnnc1SCC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 58084975 FSFOQPYJMNAXKC-UHFFFAOYSA-N 444.948 4.887 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C(C)C)c1 72191753 JYHOPKFCJCPHBY-UHFFFAOYSA-N 445.614 4.859 0 40 IJAB Cc1ccnc(Nc2cc([C@H]3CCCN(C(=O)c4cc5ccccc5[nH]4)C3)nc(C)n2)c1 72355968 BIJJXDMGVAFCHU-IBGZPJMESA-N 426.524 4.733 0 40 IJAB Cc1ccc(C[C@@H](C)NC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)s1 95466962 QGSXRZATTFJZDX-OAHLLOKOSA-N 429.567 4.610 0 40 IJAB C[C@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)[C@@H]1C[C@@H]2CC[C@@H]1C2 100562729 OELLNEOIZQVBDK-ABFRBSLYSA-N 428.458 4.970 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(Br)cc2)c1[C@@H]1C(=O)Nc2ccccc21 101637845 SETXQVPJIYAGLK-QGZVFWFLSA-N 425.282 4.623 0 40 IJAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102365127 CGMIFWKLTBKCGJ-CFYSCFQDSA-N 428.941 4.530 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 102749216 GXKIREHZUOTFOE-TZRRMPRUSA-N 446.478 4.666 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)c(F)c4)[C@H]3C2=O)c(C)c1 102763899 MJRFWFVTWDACHE-XPWALMASSA-N 434.442 4.633 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1ccc(C)cc1 219478000 SFOQCVQFVXLUQP-SFHVURJKSA-N 434.561 4.611 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220713925 ATYNHACZCAEPDA-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1cccc(OC(C)C)c1)S(C)(=O)=O 222667355 MOPVXBSDJZXUEY-UHFFFAOYSA-N 438.977 4.621 0 40 IJAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 222713460 RXNNMZGYWNDXME-SANMLTNESA-N 446.566 4.781 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C)c1)c1ccc(OC)cc1 223942461 CXWOGEHDYHGDOJ-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ncc(Cl)cc1Br 224009853 MICZJMQZAIIPAM-UHFFFAOYSA-N 440.794 4.532 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cc1 224161784 IYJUCZDIOHFGAY-UHFFFAOYSA-N 442.512 4.690 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 224168875 AOYZNYZMDUGKTF-OAQYLSRUSA-N 430.976 4.588 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 224265665 NBIRFAIOQQBFLU-IBGZPJMESA-N 430.976 4.689 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224314643 PXIRKROWSHYYPE-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB COc1ccc(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)c(OC)c1 224887176 CQQCLOIOLHGRSR-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB Cc1ccnc2ccc(C(=O)N3CCC(N4CCC[C@H]4COCc4ccccc4)CC3)cc12 225630985 ZTSKGTPSAGTRRH-VWLOTQADSA-N 443.591 4.829 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 225659893 GBRCBEZKJBFASW-UGKGYDQZSA-N 428.548 4.543 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 225671329 TUHOGGMXOIJAHK-LJQANCHMSA-N 430.976 4.525 0 40 IJAB FC(F)(F)c1cc(NC(=S)NCc2ccccc2CN2CCOCC2)ccc1Cl 225777968 LMFBMXQWFQQAMB-UHFFFAOYSA-N 443.922 4.678 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1 226007928 JPYFZEIDYQZSIN-HDICACEKSA-N 430.666 4.568 0 40 IJAB COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc2c1OCCCO2 257293553 QQARRBZAOKGXMV-QBWXLMJASA-N 443.584 4.511 0 40 IJAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCCC1=CCCCC1 408586195 AQUOIZWIZCCLFE-UHFFFAOYSA-N 448.972 4.526 0 40 IJAB O=C(O)CC[C@H](c1ccccc1)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 408608021 LUBGSSNNJWIINU-RUZDIDTESA-N 428.532 4.718 0 40 IJAB CCOc1cc([C@@H]2NC[C@@H](C(=O)O)S2)ccc1OCc1ccc(Cl)c(Cl)c1 408978896 OGJROQFILAMWCK-ZWKOTPCHSA-N 428.337 4.759 0 40 IJAB O=C(Nc1ccc(F)cc1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409124001 IPPQWAMMVFXQGT-UHFFFAOYSA-N 432.436 4.880 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc4ccccc34)C2=O)cc1 409154091 JSZJIHVKGADWQB-KGENOOAVSA-N 432.501 4.914 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)c(Br)c3)C2=O)cc1 409171195 ZHOPETKXZKYZQT-CXUHLZMHSA-N 449.301 4.572 0 40 IJAB Cc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1NC(=O)c1ccccc1 409217333 PEKWZAZNNYLUKS-BKUYFWCQSA-N 449.507 4.864 0 40 IJAB CCc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccco2)cc1 409218631 WNIRTUBUBTWQMK-UHFFFAOYSA-N 446.576 4.616 0 40 IJAB Cc1ccccc1CN(CCc1c[nH]c2ccccc12)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 585260804 COKVGQURDJBOFX-JWQCQUIFSA-N 449.595 4.501 0 40 IJAB CCOC(=O)CSc1nnc(-c2ccccc2Br)n1-c1ccc(C)cc1 862173 PJWAHMYUKPTPAG-UHFFFAOYSA-N 432.343 4.660 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccc(Cl)cc1 900181 JGBDKSLQCNEWIX-UHFFFAOYSA-N 435.940 4.773 0 40 IJAB COc1ccc(-c2nsc3c(SCC(=O)N(C)C4CCCCC4)ncnc23)cc1 902777 GQLJVQJOGCVWOR-UHFFFAOYSA-N 428.583 4.645 0 40 IJAB Cc1ccccc1C(=O)NC(NNc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F 2050379 NUNVVUVWUFMMDU-UHFFFAOYSA-N 425.760 4.816 0 40 IJAB CCCCCCOC(=O)c1ccccc1NC(=O)c1c(O)n(CC)c2ccccc2c1=O 2255745 UJWPEHOHRTZDBE-UHFFFAOYSA-N 436.508 4.716 0 40 IJAB Cc1ccc(-c2nnc(N3CCN(C(=O)NC4CCCCC4)CC3)c3ccccc23)cc1 2398513 RQNQNBLVQAFUSK-UHFFFAOYSA-N 429.568 4.770 0 40 IJAB CCOc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O 2438825 ICYWEZGYVFSUJW-JOCHJYFZSA-N 445.471 4.853 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc(OC)c(OC)cc3c2=O)cc1 2691220 HMCJPXRRTZDUFT-UHFFFAOYSA-N 445.490 5.000 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)c3cc4ccccc4o3)nc2c1 3305071 UEHCRGMNXUJEKR-UHFFFAOYSA-N 444.534 4.580 0 40 IJAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CNc2cccc(C(C)=O)c2)cc1 3486630 XQJUXOBMTAYWSY-UHFFFAOYSA-N 431.492 4.591 0 40 IJAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)c2C(N)=O)C1 8831608 SZDFBSKRVJPLKE-CQSZACIVSA-N 449.601 4.766 0 40 IJAB O=C(COc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)NCc1cccs1 9336896 XTYOBYRNOCHMLP-UHFFFAOYSA-N 441.892 4.995 0 40 IJAB Cn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C(=O)N1CCCC1)c1ccccc1 9582831 UIXLMXODWFYRMO-FQEVSTJZSA-N 442.972 4.503 0 40 IJAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3csc(-c4ccc(C)cc4)n3)C2=O)cc1 9766342 XTJDMKUINNPVKU-XMMPIXPASA-N 435.549 4.570 0 40 IJAB O=C(N[C@@H]1CCSc2ccccc21)c1cn(Cc2ccccc2)nc1-c1cccnc1 9818610 DUYMIYYCWTZSHA-JOCHJYFZSA-N 426.545 4.960 0 40 IJAB Cc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)n2)c1 12415721 JKKSTIIUHSKESH-UHFFFAOYSA-N 430.489 4.689 0 40 IJAB O=C(Nc1c(-c2ccc(F)cc2)nc2sccn12)c1cccc(CN2CCCC2=O)c1 12525351 PVMXHMRWIFDHLR-UHFFFAOYSA-N 434.496 4.577 0 40 IJAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)C1 12541874 FKQHUXWFKBKYLT-GASCZTMLSA-N 440.487 4.624 0 40 IJAB C[C@H]1C[C@H](Sc2nnc(-c3ccccc3Br)n2Cc2ccccc2)C(=O)O1 12587031 AXQNEQICQSWDJY-GUYCJALGSA-N 444.354 4.552 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1 12784741 JIMJQNPXPAHBHW-UHFFFAOYSA-N 429.567 4.627 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870663 IVUQBHITGJOAFC-JOCHJYFZSA-N 444.560 4.994 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc(C)c1C)CC2 12877645 ICALRZLZVKOUGG-MHZLTWQESA-N 430.548 4.907 0 40 IJAB Brc1cc2c(cc1CSc1nnc(NCc3ccco3)s1)OCCO2 12902556 CTNVJSVXFMZNQB-UHFFFAOYSA-N 440.344 4.569 0 40 IJAB CCCCc1noc([C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2C[C@H]2CCCO2)n1 13009274 XPXWEDDEEOVCKO-MAUKXSAKSA-N 443.573 4.712 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 13578960 WQUYWOXVNRTILD-UHFFFAOYSA-N 449.532 4.690 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 13632150 MKZPMUJJRWSZTK-CQSZACIVSA-N 441.380 4.517 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2Cc2ccco2)c1 13803632 QRNOZPGUKQXICQ-UHFFFAOYSA-N 448.548 4.943 0 40 IJAB CCCCN1C[C@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O 14095528 KSOTWMANJSWQPF-HXUWFJFHSA-N 432.568 4.594 0 40 IJAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(C2CC2)nn1-c1ccccc1 14115384 REGDJWUYCHUWHT-UHFFFAOYSA-N 434.971 4.798 0 40 IJAB CSc1cccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 15390987 JYSGVLJZAHVNOC-KRWDZBQOSA-N 439.002 4.634 0 40 IJAB COc1ccc(-c2noc(CCC(=O)NC(c3ccccc3)c3ccccc3)n2)cc1OC 15583038 JECUZTCUZRLJOR-UHFFFAOYSA-N 443.503 4.592 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@]12C(c1ccccc1)[C@]21C(=O)N(c2ccccc2)N=C1C 16607505 RWXPGIAXJOEUPA-KAYWLYCHSA-N 434.499 4.602 0 40 IJAB CCN(C(=O)Cn1cc(S(=O)(=O)Cc2ccc(C)cc2)c2ccccc21)c1ccccc1 17288240 KIIIKTXFGOUAPW-UHFFFAOYSA-N 446.572 4.977 0 40 IJAB Cn1cc(Cl)c([C@@H]2CCCCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)n1 19290030 JCKPCMDNQHCOHM-INIZCTEOSA-N 448.905 4.689 0 40 IJAB CC[C@H](C)n1nc(O)c2c(C3CCN(Cc4ccncc4)CC3)cc(C(F)(F)F)nc21 19500046 NLZHWPBFTMVJNB-AWEZNQCLSA-N 433.478 4.901 0 40 IJAB Cc1ccc(Cc2ccc([C@H]3CCCN3C(=O)CCNc3nc(C)cc(C)n3)nc2)cc1 19688526 USMCFANHURFHGY-XMMPIXPASA-N 429.568 4.553 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 20802782 QRMWBAJQJVEDPU-SFTDATJTSA-N 439.943 4.851 0 40 IJAB Cc1nc(CSc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)cs1 22021851 QEXJJPZFDWVRRC-UHFFFAOYSA-N 433.562 4.707 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)cc2)n1 28229595 HYGQAJKXIWISHM-UHFFFAOYSA-N 437.906 4.838 0 40 IJAB CCOc1ccc(-c2nc(CSc3nnnn3Cc3cccs3)cs2)cc1OC 29744401 FOXXLOFNDOAFPY-UHFFFAOYSA-N 445.595 4.606 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N(C)[C@@H](C)c3ccc(S(C)(=O)=O)cc3)o2)cc1C 40056811 APNZGQADDIQDBH-SFHVURJKSA-N 440.565 4.514 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)N(CCCn1ccnc1)Cc1c(F)cccc1Cl 58008114 SNUTXFXWOVZSMU-UHFFFAOYSA-N 430.867 4.529 0 40 IJAB CCCCc1ccc(NC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)cc1 67320097 IMRXVKDHIMAMHF-UHFFFAOYSA-N 440.613 4.866 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)Oc3ccc(F)cc3)CC2)n1 100738863 XBUOQTWKTINSIJ-QFUCXCTJSA-N 448.542 4.844 0 40 IJAB COc1cc(OC)c([C@@H]2C3=C(O)C[C@H](c4ccccc4)CC3=Nc3nc(C)nn32)cc1OC 102704741 HZJFKSPTKVQDIE-VOIUYBSRSA-N 446.507 4.678 0 40 IJAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 102707316 UXQUZXKOZPXCFG-RJGXRXQPSA-N 448.906 4.708 0 40 IJAB Cc1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(Br)c1 102833846 HTJJJBCXHAHSGQ-RCRDTURJSA-N 449.780 4.937 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OCC 106780899 ZTUIOVQKZMYNMX-QNGOZBTKSA-N 427.522 4.908 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 222445801 QXLAFWYYCKMZNE-QFIPXVFZSA-N 430.976 4.668 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222446177 YMDGBMIQEVBBCO-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1ccccc1N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 222550076 HFDRYFXVODZBGA-UHFFFAOYSA-N 438.549 4.972 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1 222606423 UEMMSTKTOACDLD-HXUWFJFHSA-N 436.980 4.903 0 40 IJAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 222990852 XACSTZVQCKKPAB-VXKWHMMOSA-N 435.549 4.901 0 40 IJAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)C(C)C)cc1 223486170 GRHJWPMHXOCOPA-VWLOTQADSA-N 448.538 4.877 0 40 IJAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223545558 UMUYFFZSCQAVBO-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl 223919542 YPAJNTJEUJOLLA-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CN(c1ccc(Cl)c(C(=O)N2CCCc3ccccc32)c1)S(=O)(=O)c1ccccc1 224335662 LLUJVTYTGKTDNO-UHFFFAOYSA-N 440.952 4.758 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccccc1C 224739501 ZXKKOBRJFTUSHT-HXUWFJFHSA-N 437.005 4.771 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c1 225683253 AYHMETAHJPUFKZ-KRWDZBQOSA-N 434.945 4.724 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225751641 GBMZTPRDVOSTPV-WMZHIEFXSA-N 442.625 4.900 0 40 IJAB Fc1cc(Br)ccc1NC(=S)NCc1nc(-c2ccc(Cl)cc2)no1 225820934 FYZGSOOPDNNYSE-UHFFFAOYSA-N 441.713 4.778 0 40 IJAB O=C(Nc1ccc(OC2CSC2)cc1)C1(c2ccc3c(c2)OCO3)Cc2ccccc2C1 225945675 FKPIOGFBHMTVQJ-UHFFFAOYSA-N 445.540 4.585 0 40 IJAB O=S(=O)(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1[C@H]2CC[C@H]1c1cncnc1C2 252552758 UYOBBROJWHWRPO-BTYIYWSLSA-N 446.359 4.901 0 40 IJAB O=c1c(=Cc2cccc(Oc3ccccc3)c2)sc2nc(-c3cccc(Cl)c3)nn12 254382481 BXHLMCJCAZMHOF-UHFFFAOYSA-N 431.904 4.811 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(=O)NC(C)C)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 257260182 LBQWZXAUCXQDJO-PXDATVDWSA-N 432.608 4.994 0 40 IJAB O=C(C[C@H]1CN(C(=O)c2cccc(Cl)c2)CC[C@@H]1Oc1ccccc1)N1CCCCC1 257322303 WFKJIQQNSOTPHE-REWPJTCUSA-N 440.971 4.652 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3cnccc23)C1)C1(c2ccc(F)cc2)CCCC1 257323463 WKGKQCYGZQCGNY-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB CCN1CCN(Cc2ccc3cc[nH]c3c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 257331820 XUKAGJVTQGTFTB-VWLOTQADSA-N 438.575 4.753 0 40 IJAB CCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)n1C 408560466 IWXZHRLKZDMBON-UHFFFAOYSA-N 436.006 4.974 0 40 IJAB CCOC(=O)C1=C(C)N=C(SC)N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 408729807 DFRIUPKKCZPTBS-QFIPXVFZSA-N 440.565 4.865 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 409230875 GWEGHYUGFGVEFA-UHFFFAOYSA-N 442.625 4.994 0 40 IJAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3coc4ccccc4c3=O)C2=O)cc1 409387856 SGOOSKAUPJDZRN-JAIQZWGSSA-N 448.500 4.591 0 40 IJAB CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)c(C(C)C)c1 1653502153 IYDUTRGXKBAYRP-WOJBJXKFSA-N 438.678 4.834 0 40 IJAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3C)CC2=O)cc1 645913 OEVMKEJIEZVAMD-HXUWFJFHSA-N 441.531 4.801 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2CC)cc1 877924 DKYYSNKOOMWZOE-UHFFFAOYSA-N 445.976 4.693 0 40 IJAB COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(OC)c1OCc1cccc(F)c1 997530 KRWQFFFCQCEBBS-YVLHZVERSA-N 439.464 4.828 0 40 IJAB COc1cccc2c1O[C@]1(C(=O)Nc3ccccc31)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 1453760 YBCHQPJTKSIVRH-GBXCKJPGSA-N 431.879 4.697 0 40 IJAB COc1nc2[nH]c(S[C@H](CC(=O)O)C(=O)c3ccc(Cl)cc3)nc2c2ccccc12 1609384 FIMCGCGPBJCJMH-OAHLLOKOSA-N 441.896 4.591 0 40 IJAB CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(F)cc2)cc1 2093343 AQTQWUOYTHBLNZ-UHFFFAOYSA-N 440.448 4.766 0 40 IJAB COc1cccc(-n2c(N)c(C(=O)N[C@@H](C)c3ccccc3)c3nc4ccccc4nc32)c1 2219539 MHVUBKZQYCNMKC-INIZCTEOSA-N 437.503 4.656 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)N1CCCC1 3303466 CFCPCZMYDGVMFI-UHFFFAOYSA-N 437.956 4.784 0 40 IJAB O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)NC1CCCC1 8442002 BNCXCUQZSFJSEF-UHFFFAOYSA-N 430.357 4.539 0 40 IJAB CCOC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccc(Cl)cc2)c(C)c1)C(F)(F)F 8637080 KXOOURGKDRUYFU-SFHVURJKSA-N 430.810 4.605 0 40 IJAB COC(=O)c1ccc([C@H]2NC(=O)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2)cc1 8861396 GUILQLGWUIKXRN-HSZRJFAPSA-N 441.487 4.657 0 40 IJAB CCOC(=O)CSc1ncnc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 9209966 UVVFDEURTSJGNP-UHFFFAOYSA-N 431.583 4.869 0 40 IJAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@H]2c2ccc(C)cc2)cc1 9409171 HWGWMCJJEOFCAJ-AREMUKBSSA-N 439.515 4.887 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2CC(C)C)cc1OC 9440282 ZCZDLHBKODEAHV-DEOSSOPVSA-N 437.565 4.787 0 40 IJAB Cc1occc1-c1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)o1 9575982 NVNQLCLKKFAWMP-MRXNPFEDSA-N 431.901 4.605 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2[C@H]2CCCC[C@H]2C)cc1 9662091 FMEZVMGZZMUUTN-UZLBHIALSA-N 440.569 4.706 0 40 IJAB COc1ccc(-c2cccc(CN3CCC[C@@H]([C@@H](NC(C)=O)c4nccs4)C3)c2)cc1 12157694 RBYHDNJXBCXYID-ISKFKSNPSA-N 435.593 4.908 0 40 IJAB Cc1cc(=O)c(OCc2ccc(F)cc2)cn1CC(=O)Nc1ccc(C(F)(F)F)cc1 12230542 OZCJFVAHSKXJIL-UHFFFAOYSA-N 434.389 4.532 0 40 IJAB O=C(c1csc(-c2ccccc2)n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12393228 CHCPFHPWMIMWDP-UHFFFAOYSA-N 431.483 4.787 0 40 IJAB COc1ccc(-c2n[nH]cc2[C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1 12520809 QRRMBVRXWPKADO-DEOSSOPVSA-N 426.476 4.865 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc(-c2nnc3n2CCCCC3)c1 12586897 GKGBVLWMMGCSIR-UHFFFAOYSA-N 428.536 4.762 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 12677100 DWCVTRDFTIKHSX-UHFFFAOYSA-N 440.308 4.695 0 40 IJAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)NC1CCN(Cc2ccccc2)CC1 12774183 UFVSFSXDXQHALG-UHFFFAOYSA-N 443.922 4.627 0 40 IJAB Cc1ccc(N(Cc2ccco2)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1 12821758 ZYFCTLFVKFYLBA-UHFFFAOYSA-N 427.504 4.871 0 40 IJAB CCOc1ccc(-c2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2C)cc1 12845818 DIIGSZSMICVDHN-UHFFFAOYSA-N 439.537 4.601 0 40 IJAB CC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)nc1C 13028583 BTLZEQCYMQAFDT-LPHOPBHVSA-N 439.562 4.757 0 40 IJAB CCCCOc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(OC)cc2OC)cc1OCC 13075932 JOCNQFKUAJCGIQ-MRXNPFEDSA-N 430.497 4.710 0 40 IJAB COc1cc(C(=O)OCc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 13109105 AGBMLZJCCVBCCX-UHFFFAOYSA-N 443.858 4.862 0 40 IJAB O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 14237901 YPTMEUCKABHYHI-UHFFFAOYSA-N 426.495 4.937 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N3C[C@@H](C)C[C@@H](C)C3)c3ccccc3n2)cc1 14360788 FKVBGDZDRAKKPP-HDICACEKSA-N 432.520 4.572 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)Nc1nc2ccc(F)cc2s1 14383678 FTJUGAVINLRSKF-AWEZNQCLSA-N 447.557 4.559 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 15618373 IDWABLBHHPRTIZ-CHWSQXEVSA-N 442.915 4.822 0 40 IJAB O=C(Nc1ccc2sccc2c1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 17170500 AJCDVHTWXHIAHW-AWEZNQCLSA-N 440.999 4.798 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)CC[C@@H]2CCCO2)C1 19579039 KAOSRDGTVZRJKC-LSYYVWMOSA-N 448.607 4.552 0 40 IJAB CC(=O)N1CCO[C@H](c2c(C(=O)N3CCC4(CCCCC4)C3)sc3ccccc23)C1 19696732 DKNGQENCAGJWHM-IBGZPJMESA-N 426.582 4.618 0 40 IJAB COc1ccc([C@@H](C)NC(=O)COc2ccc3ccccc3c2Br)cc1OC 20049499 AVBSNCGRVIIHQQ-CQSZACIVSA-N 444.325 4.876 0 40 IJAB COc1cc([C@@H]2CC(=O)c3c(C)nc(Nc4cccc(C)c4)nc3C2)cc(OC)c1OC 20101638 LPKVVFTVCWOXPE-INIZCTEOSA-N 433.508 4.776 0 40 IJAB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(C)cc3C)cc2)CC1 20241845 OMZBTNCLNAMDAL-UHFFFAOYSA-N 429.564 4.887 0 40 IJAB COc1ccc(CC(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1 20248363 XOZUSLXTUSMNAX-JOCHJYFZSA-N 433.895 4.847 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 20457437 FTYGRTIMYXGTTB-UHFFFAOYSA-N 436.577 4.993 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1 22273508 LHVPBLSHZIZTPU-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB COc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3cccc4ncccc34)s2)c1 22361919 NIWVNRUXWUKWAJ-ZDUSSCGKSA-N 437.550 4.958 0 40 IJAB CSc1ccccc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22924096 AOOLIEBXTMJHRV-UHFFFAOYSA-N 431.605 4.754 0 40 IJAB O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC[C@H](C(F)(F)F)C1 23994288 DFRRGLDXSFHVSI-ZETCQYMHSA-N 441.096 4.719 0 40 IJAB CCCOc1c(Br)cc(C(=O)Nc2ccc(F)c(NC(C)=O)c2)cc1OC 25472563 MRRUCUHNHCGSMI-UHFFFAOYSA-N 439.281 4.596 0 40 IJAB CC(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)cc1 27970073 PASJOOYTXAUZIF-UHFFFAOYSA-N 426.314 4.766 0 40 IJAB CSc1ncc(Cl)c(C(=O)NC[C@H](c2ccc(C(C)C)cc2)N2CCCCC2)n1 28292747 YXPDMAIECOAVCV-LJQANCHMSA-N 433.021 4.932 0 40 IJAB COCCn1c(SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc21 29424638 NJLHRSTXCZUOEC-CQSZACIVSA-N 435.952 4.787 0 40 IJAB Cc1ccc(N(CCCC(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1C 30849268 XMRNDOPNQNJNHD-QHCPKHFHSA-N 430.614 4.753 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSCc1nc(-c2cccc(C(F)(F)F)c2)no1 32779147 JPNLTTWVRPGGOV-CYBMUJFWSA-N 433.455 4.966 0 40 IJAB COc1ccccc1CN(CCCN1CCOCC1)C(=O)c1ccccc1-c1ccccc1 35311983 CPKOUSMDGNJJLL-UHFFFAOYSA-N 444.575 4.727 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(C)c3cnn(-c4ccc(C)cc4)c23)cc1 38488209 CPFJWYPWRUMAQH-UHFFFAOYSA-N 433.537 4.562 0 40 IJAB COC(=O)c1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1 40485639 XLFAAEVTIITYTH-QHCPKHFHSA-N 447.462 4.674 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cccc(C(=O)N(C)C)c2)[C@H]2CCc3ccccc32)cc1 48299568 XIKJKXSWRLGDSI-SANMLTNESA-N 441.575 4.825 0 40 IJAB COc1ccc([C@H](NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1 48324931 HROCGIPXUBQLNC-PDTOIUCRSA-N 446.591 4.622 0 40 IJAB Cc1cc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)ccc1F 57428672 ROLSFYZZDDCRSS-UHFFFAOYSA-N 445.585 4.778 0 40 IJAB C[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccc(O)cc2)CC1 57945625 HVCBFCIPABFZTF-LBPRGKRZSA-N 428.747 4.502 0 40 IJAB Cc1nc(-c2cccc(NC(=O)[C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)c2)oc1C 58357523 NZIIHMVSMGZESR-INIZCTEOSA-N 443.425 4.969 0 40 IJAB COc1ccc(OCCc2cc([C@@H]3CCN(Cc4cc5cccc(OC)c5o4)C3)n[nH]2)cc1 72371757 IUMVLNXDDYGDBR-LJQANCHMSA-N 447.535 4.784 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@@H]3c3cccc(Nc4nc(C)c(C)s4)n3)nc2c1 72375555 FAYDYLIBUIGORP-LJQANCHMSA-N 432.553 4.832 0 40 IJAB CCOc1ccc(CCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1OCC 73633060 HZWISMAVMPZJLZ-UHFFFAOYSA-N 441.549 4.797 0 40 IJAB COc1ccc(-c2n[nH]cc2C(=O)NCCc2csc(-c3ccccc3Cl)n2)cc1 95443901 SEDMROUXCXXJQL-UHFFFAOYSA-N 438.940 4.835 0 40 IJAB NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)CCCc2ccccn2)CC1 100657933 JQFUAELIFZSXQA-HDICACEKSA-N 435.593 4.808 0 40 IJAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCc1cnn(-c2ccccc2)c1 104731943 SIMXSPHPVSRJHB-WZGNDQMWSA-N 428.374 4.613 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222506007 FRTAGJJEVGRJRW-GOSISDBHSA-N 426.941 4.533 0 40 IJAB CSc1ccccc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1 222546880 MHXGIGGKQRRXDO-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 222861691 BWYUUTZHHLPYJY-SFHVURJKSA-N 430.976 4.668 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 223068916 DIPHXXAJRCJEEL-RTWAWAEBSA-N 425.579 4.835 0 40 IJAB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)Nc4ccc(F)c(Cl)c4)cn1c23 223105224 UUEICRPSBKASGQ-VIFPVBQESA-N 435.680 4.926 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 223138117 NBDFUICOXZPDHY-OALUTQOASA-N 442.575 4.834 0 40 IJAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223545459 UMUYFFZSCQAVBO-DNQXCXABSA-N 425.561 4.748 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(Cl)cc2)c1 224127361 FWYMWBNDHAZJHQ-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(F)cc1 224148351 IDOSWVFHSJIFRV-UHFFFAOYSA-N 440.496 4.910 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2F)cc1 224568260 ZFAQXKXYSPYDND-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224839050 RGQJDLMCIQCLTI-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 225422065 BYAXUXLRLKQSAH-RTWAWAEBSA-N 426.626 4.603 0 40 IJAB CCOc1ccc([C@H](C)NC(=S)Nc2cc(C(=O)OC)ccc2Cl)cc1OCC 225750949 MRYBSQPKPIFGCL-ZDUSSCGKSA-N 436.961 4.972 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1snnc1-c1ccc(Br)cc1 225783560 ZFGPYXFDVQHTLX-UHFFFAOYSA-N 439.132 4.982 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225949387 SXEZRXHPMPERAJ-BETUJISGSA-N 441.498 4.603 0 40 IJAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(Cc1ccccc1OCC(=O)O)[C@@H]2Cc1ccccc1 257211538 BZHFWUXDRMYJNG-MHLZDKADSA-N 448.607 4.599 0 40 IJAB C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257225687 FHJBUQFYMONONY-MUUNZHRXSA-N 443.543 4.783 0 40 IJAB O=C(c1cccc(-n2cnnc2)c1)N1CCC[C@@H](c2cccc(Oc3cccc(F)c3)n2)C1 257245702 IQRBXJHFARWQEM-LJQANCHMSA-N 443.482 4.614 0 40 IJAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4cccc(C)n4)CC3)C[C@@H]1C(C)(C)O2 257332658 XYEGWFOZSBORKB-NZQKXSOJSA-N 436.552 4.570 0 40 IJAB Cc1ccccc1OCCNc1ncc(C(=O)O)c(CCCc2cn(C)c3ccccc23)n1 257344048 ZVNRMPYMLMQSDI-UHFFFAOYSA-N 444.535 4.641 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)c1 408619667 IHPGVBWHFOXPSM-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(NCCC1=CCCCC1)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 408978114 YDKNOEDDCMYDCC-UHFFFAOYSA-N 431.517 4.717 0 40 IJAB O=S(=O)(Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1cc(Cl)sc1Cl 588832953 SLAMOGZMYAIGNX-UHFFFAOYSA-N 444.243 4.925 0 40 IJAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2091794 IEQRLANAIYHJNB-LJQANCHMSA-N 437.492 4.800 0 40 IJAB biogenic Cc1c(C)c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c(C)c2oc1=O 2091835 ZUIKATCYWPUHEE-FQEVSTJZSA-N 437.492 4.890 0 40 IJAB biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1C1CCCCC1 2092189 ZDWFPXSTIVKVCP-RPBOFIJWSA-N 441.575 4.770 0 40 IJAB biogenic CCc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(OC)cc1 2237556 LREVPRBETNCKLM-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1c1nc2ccc(F)cc2s1 2338573 QTXHNWXSCWQUTC-FQEVSTJZSA-N 444.443 4.997 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc12 2639394 HQEDAKDRUBAQOA-UHFFFAOYSA-N 445.422 4.608 0 40 IJAB Cc1c(Cl)cnc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1Cl 2649428 IMHGJFAHSUNCCO-UHFFFAOYSA-N 425.287 4.830 0 40 IJAB COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1cccc(F)c1)CC2 3006485 YVJVWQMFOPBTQZ-JOCHJYFZSA-N 439.458 4.801 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2N)cc1 3220462 JUEWKMOYYYTJMD-UHFFFAOYSA-N 445.386 4.694 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(C)C 3563468 UMFRVQCHGOWPHU-UHFFFAOYSA-N 447.963 4.916 0 40 IJAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 3656010 LCSVPDOEVJOOAD-HSZRJFAPSA-N 427.456 4.643 0 40 IJAB COc1ccc2c(c1)-c1nc(NC(=O)c3ccc(OC)c(Br)c3)sc1CC2 8611501 VRUJYQKUCHJGLA-UHFFFAOYSA-N 445.338 4.941 0 40 IJAB O=C(COc1ccc(-c2nc3ccccc3s2)cc1)c1c[nH]c(C(=O)N2CCCC2)c1 8718678 LUETXEGGLSRYJD-UHFFFAOYSA-N 431.517 4.789 0 40 IJAB C[C@H]1CCc2c(sc3nc(SCC(=O)N[C@@H](C)CCc4ccccc4)nc(N)c23)C1 8739918 SAKWQXRIFVXULW-GJZGRUSLSA-N 440.638 4.628 0 40 IJAB Cc1cc(Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)no1 8745908 GYOFNJUESXCARL-UHFFFAOYSA-N 426.567 4.517 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccccc3F)ccc21 8959308 UKVNDIXANGEVEA-UHFFFAOYSA-N 428.504 4.641 0 40 IJAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)N(Cc1ccccc1)Cc1ccccc1 9126512 MGUJZBYDQGUYCH-UHFFFAOYSA-N 432.524 4.932 0 40 IJAB CCN(CC)CCCNc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 9240253 OYIQYEIHKWDLFV-UHFFFAOYSA-N 439.604 4.965 0 40 IJAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@]32C)cc1 9380384 MVXQDENMQVYYIK-RQTOMXEWSA-N 448.906 4.790 0 40 IJAB COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=S)Nc2ccccc2Cl)c1 9391157 MUWWQATZDCWMRN-NRFANRHFSA-N 427.957 4.961 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(F)cc1F 9479290 BUOFMBBSSLGUCP-UHFFFAOYSA-N 426.448 4.595 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2cccc(C)c2)cc1 9559070 VQOHYJXKQNEGMH-UHFFFAOYSA-N 446.528 4.850 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)cc1 10060162 HFQFBDXYRHOBGU-RUZDIDTESA-N 425.488 4.669 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)CSc3ccc(C(C)(C)C)cc3)CC2)c(F)c1 10257424 FUWWZEMMGYSYSS-UHFFFAOYSA-N 428.573 4.767 0 40 IJAB COc1ccccc1[C@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)N(C)C 12754356 AMQYCHAFGIEYBO-NRFANRHFSA-N 446.576 4.642 0 40 IJAB Cc1c(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cnn1-c1cccc(C(F)(F)F)c1 12850510 QEYBQXMGLRNVLF-UHFFFAOYSA-N 428.418 4.777 0 40 IJAB Cc1cccc(-c2nnc(S)n2CC(=O)N(CCc2ccccc2)Cc2cccs2)c1 12856843 CMABYIJKIMLXJF-UHFFFAOYSA-N 448.617 4.875 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870413 MMSMPEUKBSYPFM-IBGZPJMESA-N 442.972 4.884 0 40 IJAB O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12977781 DDBOKRGXPRNPGG-JRUMVTRASA-N 449.364 4.734 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2n1CC(=O)N1[C@H](C)CCC[C@H]1C)C(C)C 13082907 YNLGHFKFJIDXOM-RTBURBONSA-N 444.645 4.563 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCc4sccc4[C@H]3C)[C@@H](c3ccco3)C2)cc1 13120919 XINSPSHBJVEYQQ-IIBYNOLFSA-N 435.549 4.647 0 40 IJAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@@H]1CC=CC[C@H]1C(=O)N1CCCC1 14161205 JUQWHAAUWYYIPU-ZIAGYGMSSA-N 445.279 4.611 0 40 IJAB O=C(/C=C/c1ccccc1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 14273371 VWERYPCYRPMJID-XNTDXEJSSA-N 445.950 4.954 0 40 IJAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c12 16042547 WIDZCZADYHHCEZ-OAQYLSRUSA-N 431.529 4.899 0 40 IJAB biogenic COc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1 17098402 CSXJGTWPLZGNQJ-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB CCc1ccccc1Nc1cc(-c2cccnc2)nc([C@@H]2CCCN(C(=O)C3CC3)C2)n1 19523077 JSTHWMQPJIRUPL-OAQYLSRUSA-N 427.552 4.961 0 40 IJAB CNc1cc(C2CCN(C(=O)CCc3ccc(Cl)cc3)CC2)nc(-c2ccncc2)n1 19592286 SGLSTHKLRIJJFQ-UHFFFAOYSA-N 435.959 4.573 0 40 IJAB CC(C)NC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 19648090 YPGFTJHFUXAJDQ-JYJNAYRXSA-N 448.629 4.867 0 40 IJAB CC[C@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 20104690 MGRAJPOPIGYLNM-LEWJYISDSA-N 437.005 4.788 0 40 IJAB CCOc1cccc2c1Oc1nc(-c3ccc(OC)c(OC)c3OC)nc(S)c1C2 20380492 ZRIPNNMPONIALD-UHFFFAOYSA-N 426.494 4.553 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2sccc2C)n2c1nc1ccccc12 20801979 KJNQTKMMRJTBTD-RTBURBONSA-N 425.554 4.712 0 40 IJAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1-c1nnnn1C1CC1 24775167 DVUDIOISBBYFBX-UXBLZVDNSA-N 433.821 4.999 0 40 IJAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Oc3ccccc3Cl)cc1)C2=O 24837259 FZEULLLVYVBRJW-CMJOXMDJSA-N 441.915 4.572 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 25275547 ZJQWCNAWWOWHIU-VOTSOKGWSA-N 443.887 4.596 0 40 IJAB C[C@@H](SCCC(=O)Nc1ccccc1Cl)c1nc(N)nc(Nc2ccccc2)n1 27189060 PSKCTHHIMTWDIM-CYBMUJFWSA-N 428.949 4.674 0 40 IJAB Cc1nc(COc2ccccc2/C=C/C(=O)N2CCN(C)C[C@H]2c2ccccc2)cs1 30030619 RIJTZZRDWRPGOS-OTOIZHKDSA-N 433.577 4.559 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CCN(C)C[C@H]4c4ccccc4)cc3)o2)c1 30997460 ZFMLXPMACZKHEZ-DEOSSOPVSA-N 438.531 4.841 0 40 IJAB Cc1cc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)c2c(C)nn(-c3ccccc3)c2n1 32648577 VDOSCVKFRYVXLD-UHFFFAOYSA-N 440.482 4.674 0 40 IJAB C[C@@H](Sc1nc(-c2ccco2)nc2ccccc12)C(=O)c1ccc2c(c1)NC(=O)CO2 32868674 OAQYYYZXRHJJKA-CYBMUJFWSA-N 431.473 4.584 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)CSc2nnc(C[C@H](C)c3ccccc3)o2)cc1 32957353 ZHLYQXDRALXIRS-INIZCTEOSA-N 439.537 4.713 0 40 IJAB Cc1cccc(CSc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1 32985517 IJQKXANRYYRHOV-UHFFFAOYSA-N 430.508 4.832 0 40 IJAB O=C(N[C@H](c1ccccc1)c1cc2ccccc2o1)c1ccc(=O)n(Cc2ccccc2)n1 39535903 MDRNRFYRBCAFLW-AREMUKBSSA-N 435.483 4.557 0 40 IJAB COc1cc(C(=O)N2CCC(n3cccn3)CC2)ccc1OCc1ccccc1Cl 40123087 WLUOPCKYLCXFDS-UHFFFAOYSA-N 425.916 4.601 0 40 IJAB Cc1cc(F)ccc1NC(=O)CN1CCC(c2nc(-c3ccccc3Cl)no2)CC1 49403622 GWYZQZAKUPDNSG-UHFFFAOYSA-N 428.895 4.656 0 40 IJAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(Br)o1 57316999 DTMCNGWSJLSTLZ-UHFFFAOYSA-N 425.076 4.995 0 40 IJAB CCS[C@@H](C)c1noc(CN(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)n1 84811756 NLHOKQWPHVUSGO-KRWDZBQOSA-N 440.569 4.533 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)c1 89969085 DFQULYUERXCYNL-INIZCTEOSA-N 439.581 4.576 0 40 IJAB CC(C)(C)c1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc5c(c3)OCO5)OC4)n2)cc1 97077820 ANXFDHWMNZZWKH-QFIPXVFZSA-N 444.491 4.898 0 40 IJAB C[C@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 100744321 YTCLHUBKKIDIGF-MJXNMMHHSA-N 442.309 4.594 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 219110391 AIJIGWCJWHIIJI-HRAATJIYSA-N 434.577 4.545 0 40 IJAB CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2)CC1 219994562 ROGOZMLJSFIISE-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 220454660 MSBDUBRGBFLWSG-HNNXBMFYSA-N 446.475 4.550 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222512335 RPRRWHJLKPLEPE-KRWDZBQOSA-N 444.981 4.774 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3c4ccccc4C[C@@H]3C)cc2)cc1 222874115 QHKMTQHZIHIKBC-IBGZPJMESA-N 434.561 4.706 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)CCC2 223194274 JYSDJGVGVLLAFW-LJQANCHMSA-N 440.609 4.539 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 223252346 HQHHDYPIMVXRPZ-IBGZPJMESA-N 436.577 4.874 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223805665 WBIDPXJXIYSYEG-IBGZPJMESA-N 442.987 4.812 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(Br)c3)c2)cc1 223953883 PPXHJYVCAUGTLZ-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)c(Cl)cc1Cl 224024959 TVAGXGZDSLIESE-UHFFFAOYSA-N 428.360 4.871 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccccc1 224943142 FKRQBSPNXYAPGX-HSZRJFAPSA-N 426.626 4.791 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 224979432 XGWHQHAOJREESN-UHFFFAOYSA-N 436.577 4.851 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 225096706 KTGIZGNITPLWRT-UXHICEINSA-N 442.625 4.569 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225572813 NWCWSYIVKVQYEB-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 225750378 MTZBELCWHPHQFO-GCJKJVERSA-N 428.598 4.509 0 40 IJAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)CCc3ccno3)CC2)n1 257233131 GNYDCQCHVWOBDM-KESTWPANSA-N 433.556 4.673 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260507494 MATBBMKZOPIVBS-QRWLVFNGSA-N 440.968 4.518 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2cc(Cl)cc(Cl)c2)cc1 260895273 JVQMLVKESUGMEJ-OAHLLOKOSA-N 443.396 4.658 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1NC(=O)c1ccccc1F 408553472 WRMYHTIKBDCMFN-UHFFFAOYSA-N 428.485 4.504 0 40 IJAB Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCC[C@@H]2C)c1 409202723 UJUQTJOAYIOXDV-FQEVSTJZSA-N 434.609 4.854 0 40 IJAB COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(C(=O)c1sc3cccc(F)c3c1C)CC2 558146420 HRFUAXNKZUTPLD-MRXNPFEDSA-N 443.496 4.580 0 40 IJAB Cc1ccc(Nc2nc([C@@H]3CCCN(C(=O)/C=C/c4csc(C)n4)C3)cs2)nc1 585291087 JYNPOUSHICTQSO-IQIBNGDESA-N 425.583 4.774 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)C(F)(F)F 800156 MMYIXOOIDPYIAA-QGZVFWFLSA-N 428.451 4.578 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cccc(C)c2)c1C 871444 JNXANLILENNCGH-UHFFFAOYSA-N 428.535 4.647 0 40 IJAB CC(C)(C)n1cc(C(=O)c2ccccc2OC(=O)c2cccc(Br)c2)cn1 1385066 MAEJCJSXYLDVOM-UHFFFAOYSA-N 427.298 4.851 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(C)c1 2638720 BEHLLBQHZVPDHA-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1Cl 2719724 KJLFRYFMNQRKHW-UHFFFAOYSA-N 443.981 4.573 0 40 IJAB Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)c3)sc2c1 3309510 YFCJBUXRQMTHKZ-HOTGVXAUSA-N 443.594 4.524 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 3423569 CEAQPWGKTRROFF-UHFFFAOYSA-N 446.528 4.926 0 40 IJAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC 4064610 UWRQLAGOUKFNKV-CVJWPJSTSA-N 425.569 4.889 0 40 IJAB biogenic CC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 6150490 BOGMRDIJDVIXEM-UHFFFAOYSA-N 449.514 4.597 0 40 IJAB CCCC[C@@H](CC)NC(=S)NCc1cccc(CNC(=S)NC2CCCCC2)c1 6264585 JRWOUWIXCRCSOJ-HXUWFJFHSA-N 434.719 4.916 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)CSc3nnc(-c4ccoc4C)n3C)n2)c1 8966165 DYTHIDYIACRPOA-UHFFFAOYSA-N 439.566 4.855 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)c1 9120043 TWZFHXZZGRJCIX-UHFFFAOYSA-N 446.887 4.735 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)ccc2ccccc12 9306052 CSQCXXFCCJYJKZ-JXFKEZNVSA-N 438.597 4.643 0 40 IJAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccncc3)=NN12 9461906 GACVNOHCJDPCFM-FQEVSTJZSA-N 441.373 4.588 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2c(oc3ccccc32)c1=O 9749486 UCJPYLQDRFVGSA-UHFFFAOYSA-N 443.475 4.952 0 40 IJAB Cc1cc(C)cc(NC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)c1 10027592 DVGLOZVMMNAKFX-UHFFFAOYSA-N 425.532 4.827 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2cccc(OC)c2)cc1 10060279 SRSAVJRSYQEHDA-BJKOFHAPSA-N 440.503 4.677 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1ccccc1CN1CCCCC1 10281067 BAXAJWJORXJVJP-KRWDZBQOSA-N 431.374 4.519 0 40 IJAB O=C(NCCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 10326974 PLBFOCZWTMURKR-UHFFFAOYSA-N 426.438 4.982 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@H](C)Sc2nnc(Nc3cccc(F)c3)s2)c1 10464871 IGCVOSYUHNNCMW-NSHDSACASA-N 434.518 4.557 0 40 IJAB Cc1nc2ccc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)cc2s1 10784467 BMODTRDYOJMQKY-UHFFFAOYSA-N 435.578 4.853 0 40 IJAB CC[C@@H](Oc1ccccc1OC)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241778 YYWXIDAGBWRCFX-LEWJYISDSA-N 446.551 4.535 0 40 IJAB COc1ccc(OC[C@H](O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 12515329 DLHIENSQJLNOBO-KRWDZBQOSA-N 439.562 4.536 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)c1csnn1)c1ccc(F)cc1 12867713 AGJTVMFJPQJIHW-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB Cc1cccc(NC(=O)CN(C)CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)c1C 12931871 ZLPBGFZUGZCCNB-UHFFFAOYSA-N 446.473 4.875 0 40 IJAB COc1ccc(N(C(C)=O)c2nc(/C=C3\N=C(c4ccc(C)c(C)c4)OC3=O)cs2)cc1 12999845 AGSNNSVKWIKCAL-MTJSOVHGSA-N 447.516 4.798 0 40 IJAB CC(C)[C@H](C)NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 13073013 BHVIZZULIVQIFV-HNNXBMFYSA-N 428.579 4.906 0 40 IJAB Cc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1Cl 13579813 JISOCWNFJJVBNH-RTBURBONSA-N 440.952 4.835 0 40 IJAB CC(C)c1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc2n1 14181145 PLHKQSGXTCOGTG-UHFFFAOYSA-N 445.519 4.578 0 40 IJAB Cc1nc2sc([C@H](c3cccc(Br)c3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 17144211 WYPPPDHNUJGYLT-OZVIIMIRSA-N 435.391 4.635 0 40 IJAB CSc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3ncccc3C)CC2)cc1 19237682 LEWKAQFMPBJHKD-VWLOTQADSA-N 437.584 4.655 0 40 IJAB CCOc1ccc(CN(Cc2ccncc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1OC 19533683 YKVZGQPAVSHCHL-BJKOFHAPSA-N 436.527 4.813 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2oc3ccccc3c2C)nc2c1CC(=O)N2CC1CC1 19739751 IHQZQTNPYCRHJR-FQEVSTJZSA-N 444.535 4.506 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 20459433 ASIWTFJQWGJGPZ-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(c2ccc(-c3ccco3)nn2)CC1 23143392 WFOIPUQFMGVXAD-UHFFFAOYSA-N 434.393 4.750 0 40 IJAB CCOc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)cs2)cc1 23956851 KGGIEDUTQDYEEB-VWLOTQADSA-N 447.560 4.665 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 26675918 AKAPPMGKUCZELV-JOCHJYFZSA-N 429.476 4.507 0 40 IJAB CC[C@H](C)c1ccccc1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 26780770 SLQHSBJYRJOGGC-RXVVDRJESA-N 436.518 4.781 0 40 IJAB CSc1ccc(Cl)c(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 32930184 ZJYGBNZQVXJULF-UHFFFAOYSA-N 429.895 4.875 0 40 IJAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)s1 32987983 BEYPXABQJIZPRL-IBGZPJMESA-N 438.524 4.935 0 40 IJAB O=C1S/C(=C\C=C\c2ccccc2)C(=O)N1CCC(=O)N1CCCC[C@@H]1c1cccnc1 33539733 OIWRLAIBPZVXIZ-WCONBSDASA-N 447.560 4.818 0 40 IJAB COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC 33907961 XQWITZSWWXOLEV-LGVUCKNBSA-N 438.612 4.741 0 40 IJAB COc1cc([C@@H](C)NC(=O)c2ccc3nc(C)c(C)nc3c2)ccc1OCc1ccncc1 40145825 IZCZTVWUPFASLS-GOSISDBHSA-N 442.519 4.720 0 40 IJAB COc1ccc([C@@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)cc1OC 44849912 DJKRALXTATXICB-CQSZACIVSA-N 436.346 4.846 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccsc3c2=O)cc1C 57428577 OAJIPOULPLAXLX-UHFFFAOYSA-N 447.585 4.745 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)c1 57488153 YRIFLHLVKYVPMF-UHFFFAOYSA-N 427.595 4.605 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641419 ONNFCORXKCVADM-JOCHJYFZSA-N 448.571 4.633 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)Nc1ccn(CCc2ccccn2)n1 58098296 MEQAZPILDLYXNR-UHFFFAOYSA-N 428.561 4.982 0 40 IJAB Cc1ccc2nc(NC(=O)c3cc(=O)c(OCc4cccc(Cl)c4)cn3C)sc2c1 61717810 WTCKJOKAXGSMRP-UHFFFAOYSA-N 439.924 4.788 0 40 IJAB O=c1cc(CN(Cc2cccs2)c2ccc(Br)cc2)nc2ccccn12 72272295 RUWYWJZUQBQJGT-UHFFFAOYSA-N 426.339 4.725 0 40 IJAB CN(C)C(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)c2cn(C)c3ccccc23)C1 72361018 UEPUUDOWNCGVSY-INIZCTEOSA-N 431.561 4.725 0 40 IJAB COc1cccc(C2=NN(C(=O)c3ccc(F)cc3)[C@H](c3cccc4nccnc34)C2)c1 77160617 UWDQDJLJFFHVPX-QHCPKHFHSA-N 426.451 4.769 0 40 IJAB COc1ccc2c(c1)c(CC(=O)Nc1ncc(C)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 89702266 SXOSAFYOVRVFHN-UHFFFAOYSA-N 448.910 4.580 0 40 IJAB C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913745 XBSQTYHEGZTYJE-AYAGZPFSSA-N 433.633 4.623 0 40 IJAB CC[C@H](NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O)c1ccc(C)c(C)c1 219158202 GTEPARVONNLUHI-QFIPXVFZSA-N 434.561 4.747 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 224758859 RPOUSOVYRWIGBT-SFHVURJKSA-N 428.960 4.585 0 40 IJAB CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224886012 PNLUHCNCEWRDHP-UHFFFAOYSA-N 439.158 4.980 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)s1 225583947 HJZMGRSHDVNHFL-NHCUHLMSSA-N 440.569 4.592 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccc3ccncc23)C1)C1(c2ccc(F)cc2)CCCC1 257206031 BBOCBOAUDQJFLT-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB CCc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1 408623628 SFQNJALFVBCVEP-UHFFFAOYSA-N 428.598 4.673 0 40 IJAB COc1ccc(NC(=O)c2cc3c(N4CCCCC4)nc(SC)nc3s2)c(OC)c1 408635471 BTMZBAIXEHFRHH-UHFFFAOYSA-N 444.582 4.673 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 408704169 YDNBVARRXQZGNZ-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB CC(C)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3ccccc23)C1=O 409134308 ORDWCHQXENRMCZ-BKUYFWCQSA-N 439.581 4.736 0 40 IJAB CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ncccc1C 409168027 KWRLEDPFYUZNNX-UHFFFAOYSA-N 439.585 4.743 0 40 IJAB COc1ccc(-c2oc3cc4c(cc3c2-c2cc3c(cc2O)OCO3)OCO4)cc1OC 524730659 ROSFVTOCVCVWJZ-UHFFFAOYSA-N 434.400 4.947 0 40 IJAB biogenic O=C(NCC1(Cc2nnc3ccccn23)CCCCC1)Nc1ccc(OC(F)(F)F)cc1 604418669 CIMIYSOHINUKLQ-UHFFFAOYSA-N 447.461 4.943 0 40 IJAB CC(C)CCN1CCOCCOc2ccc(C(=O)NC(C)C)cc2Cc2cccc(c2)C1 643579893 JEXQQCBIHQZDCU-UHFFFAOYSA-N 438.612 4.673 0 40 IJAB CC(=O)NCc1ccc(CNC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1 1532094135 UBWBOWBEEJIZIC-UHFFFAOYSA-N 443.522 4.859 0 40 IJAB CC[C@@H]1CCCCN1C(=O)c1cc2cc(Br)cc(Br)c2oc1=O 644500 LCXWIGWQUBAHGZ-GFCCVEGCSA-N 443.135 4.723 0 40 IJAB CCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 1794619 CDWHJNLBXQOKNP-UHFFFAOYSA-N 443.525 4.605 0 40 IJAB Cc1cc(=O)oc2cc(NC(=O)c3ccn(COc4cccc(Cl)c4Cl)n3)ccc12 2787957 OJXIXXXNGVFNMG-UHFFFAOYSA-N 444.274 4.894 0 40 IJAB C[C@@H]1CCc2c(sc3ncn4nc(CCn5nc(C(F)(F)F)cc5C5CC5)nc4c23)C1 2789833 SDMHVXNYGJFSHA-LLVKDONJSA-N 446.502 4.799 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)Cc1ccccc1F)Nc1ccccc1C(F)(F)F 3353033 KPHPWUBMALIRAW-UHFFFAOYSA-N 434.389 4.648 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)N(C)C)cc1 3357754 FAFZMRGTPPAITR-RUZDIDTESA-N 440.547 4.581 0 40 IJAB COc1cc([C@H]2NCCc3c2[nH]c2ccccc32)ccc1OCC(=O)Nc1ccccc1F 3400079 ZZXCVBQCDGQQLE-RUZDIDTESA-N 445.494 4.568 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(Br)c3)cc21 8959689 LWFDYMCCASNAHM-UHFFFAOYSA-N 431.330 4.863 0 40 IJAB COCCc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 9223881 MUYPDSQHRLXZLE-AREMUKBSSA-N 444.531 4.641 0 40 IJAB CCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)CC(=O)Nc1c(F)cccc1F 9318310 AUMMISZPFUOERK-UHFFFAOYSA-N 449.807 4.536 0 40 IJAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3cc2OC)c1 9427217 NXWLVLJMNFNSFP-UHFFFAOYSA-N 441.940 4.977 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccccn4)nc13)O2 9450744 GTYSEQMEAZRWEI-FQEVSTJZSA-N 447.458 4.559 0 40 IJAB COc1ccc(CN(C)C(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1OC 9492609 YMXRJQOXQCWAEO-UHFFFAOYSA-N 447.560 4.793 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(F)cc1 9571745 FUUHFYQVVNKDNG-UHFFFAOYSA-N 436.487 4.867 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/C3=Cc4cc(Cl)ccc4OC3)CC2)cc1 9985288 ZNAYVSIQPWCLRK-XNWCZRBMSA-N 437.923 4.802 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10111882 KQDLBQTZAGLASY-MRXNPFEDSA-N 437.005 4.589 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c[nH]nc2-c2ccc(C)o2)c(OC)c1 10950757 MWTRFHDIKZXVCY-HSZRJFAPSA-N 430.464 4.766 0 40 IJAB COc1ccc(NC(=O)[C@H](Sc2ccc(-n3nc(C)cc3C)nn2)c2ccccc2)cc1 11142091 BKWLBGDSSRGWGQ-HSZRJFAPSA-N 445.548 4.760 0 40 IJAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc(Cl)c1OC 11450617 PAYIERXNIRJZNO-UHFFFAOYSA-N 443.912 4.618 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(N2CCCCS2(=O)=O)ccc1Cl 12195791 OFALWRIIGNKJAH-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB CC(C)C(=O)N1CCCc2cc(-c3csc(NC(=O)Cc4ccsc4)n3)ccc21 12220056 AYMLRTCTNGLBQC-UHFFFAOYSA-N 425.579 4.988 0 40 IJAB C[C@@H](N[C@H](C)c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12554232 UBRDXYKNLWCQKF-NHCUHLMSSA-N 429.564 4.868 0 40 IJAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc2c(c1)CCCC2 12695366 KBNKBKTVMCZITJ-UHFFFAOYSA-N 427.957 4.901 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(S[C@H](C(=O)N(C)C)c3ccccc3)[nH]c(=O)c12 12739821 VDZFONMQURCKFI-UGSOOPFHSA-N 429.611 4.803 0 40 IJAB CC(C)N(C(=O)[C@H](C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(C)C 12858443 MKELHYNYUIULOU-ZDUSSCGKSA-N 433.574 4.917 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4OC(F)F)c(=O)c23)cc1 13003765 HJAJFLYAJVWZFE-UHFFFAOYSA-N 441.459 4.674 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)nc2ccccc12 13021038 MBMPCUREDNEJLO-UHFFFAOYSA-N 443.507 4.661 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1c(Cl)cccc1Cl 13042192 TUVVCTCENHKASZ-UHFFFAOYSA-N 438.742 4.865 0 40 IJAB O=C(COC(=O)COc1ccccc1Cc1ccccc1)Nc1ccccc1C(F)(F)F 13042521 JAWBNPGSCKTJCY-UHFFFAOYSA-N 443.421 4.857 0 40 IJAB Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2[C@H](C)c2ccccc2)n1 13150748 RJBORXIPONQQHC-CQSZACIVSA-N 439.566 4.952 0 40 IJAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 14242411 QXIOYCIIIABQHJ-QFIPXVFZSA-N 448.906 4.505 0 40 IJAB O=C(Nc1ccccc1Br)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 15350260 QWHLOAZVMWGORP-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccc(N4CCCC4=O)cc3)c2C)cc1 15353603 QNHOJZJZQWDIEH-CCEZHUSRSA-N 428.536 4.635 0 40 IJAB CC(C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 15521063 DOZZQNIVNJTGAB-QFIPXVFZSA-N 437.005 4.792 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n2)c(C)c1 17026030 ORIPXDMAPUMCCO-UHFFFAOYSA-N 434.970 4.883 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(=O)NC(C)C)CCN(C(=O)C(C)(C)C)C2)cc1 19448967 PDSUHTCSOOURMZ-MHZLTWQESA-N 436.596 4.694 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)Cc2ccc(OC)c(F)c2)n1 19525528 UKXRYTJRFPQTOZ-QFIPXVFZSA-N 448.542 4.935 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2cc(C(C)(C)C)nn2C)n1 19525572 BIAVQLVBMCHTQD-FQEVSTJZSA-N 446.599 4.890 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2csc(C)c2)C1 19528984 QDPFHWFAHDVYJR-AREMUKBSSA-N 432.589 4.935 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3ccc(C)cc3o2)c1 19645951 GFKFODGBZGZKRE-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CCN(Cc2ccccc2)CC1 19694111 HJVIIJHTJQHDFJ-UHFFFAOYSA-N 432.568 4.606 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)o1 19706268 CPVFMMUVJMDECW-JOCHJYFZSA-N 445.567 4.710 0 40 IJAB O=c1[nH]c(N2CCCC2)nc2nccc(-c3ccc(OCc4ccc(Cl)cc4)cc3)c12 19973892 WONSUTZGUSFDBA-UHFFFAOYSA-N 432.911 4.818 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(C)cc2C)S1(=O)=O 20063493 IGPAZWNSEJLNDS-UHFFFAOYSA-N 432.545 4.871 0 40 IJAB COc1cc(OC)cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c1 20228099 VQTFJPQJMUTAHZ-OAQYLSRUSA-N 449.894 4.927 0 40 IJAB Cc1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449449 UQXROGGZDPKQEH-QGZVFWFLSA-N 438.524 4.835 0 40 IJAB C[C@H](Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)N[C@H](C)CCc1ccccc1 21121562 BYQPJCOOTSATNZ-CABCVRRESA-N 433.426 4.717 0 40 IJAB C[C@@H](Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)c1nc2ccccc2c(=O)[nH]1 22239588 KLXLOWJVDNCILE-SJLPKXTDSA-N 432.549 4.819 0 40 IJAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3cc4cc(F)ccc4s3)n2)cc1 24781156 HEPLGNDUXMGASM-UHFFFAOYSA-N 447.538 4.788 0 40 IJAB C[C@H](CNC(=O)c1cc(Br)ccc1I)c1ccccc1 26755366 QXLZNXLFXJCZBW-LLVKDONJSA-N 444.110 4.587 0 40 IJAB O=C1CN(C(=O)COc2ccc(Cl)cc2)[C@H](c2ccccc2)c2ccc(Cl)cc2N1 28047914 ZVWOAMMCCZRKBN-HSZRJFAPSA-N 441.314 4.943 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccc(F)cc3)c2)cc1 30854595 BONTYULJBVUMFT-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB COCC(=O)N1CCCc2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc21 38677759 SFNWFPWYHVRLND-UHFFFAOYSA-N 426.944 4.716 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c1C 57488391 BZNRFLDEMIPXLA-HUUCEWRRSA-N 441.622 4.661 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2COC(=O)Cc2c(C)nn(C)c2C)cc1C 58162067 DUYZQWXOSKZRSX-UHFFFAOYSA-N 428.536 4.792 0 40 IJAB CC(=O)Nc1ccc(NC(=O)COc2ccccc2-c2nc(-c3cccc(C)c3)no2)cc1 64579607 JZTQVCFQKDVORQ-UHFFFAOYSA-N 442.475 4.688 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21 65113456 HQPFFXMVWZGNRW-UHFFFAOYSA-N 432.911 4.800 0 40 IJAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1 71759937 RDMJBQXJTODBAM-UHFFFAOYSA-N 441.315 4.571 0 40 IJAB Cc1n[nH]cc1C(=O)N1CCC(c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)CC1 72349770 RIGVKYUPBLLWOS-UHFFFAOYSA-N 428.458 4.743 0 40 IJAB O=C(Nc1ccc2[nH]ccc2c1)[C@@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2 72401472 SOGYFCVOEIRUBO-RDPSFJRHSA-N 443.547 4.838 0 40 IJAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1 102750140 IOYKJNDKCHGIMR-KSNOWIBYSA-N 437.923 4.681 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)S(C)(=O)=O)c1 113965698 JQYVXGNUHUVEGX-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)c1 222568046 NPKBHKXMFOBRBL-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 223139244 LHAUGYBDTHNCRM-NRFANRHFSA-N 430.976 4.570 0 40 IJAB CC(C)c1ccc(-c2noc(CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)n2)cc1 223587256 OSTZSDFRBJHBMY-UHFFFAOYSA-N 440.352 4.988 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 223779611 YDIOWNCSJJRFNS-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223973945 JJXAOBXOAZWKAB-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1cc(C(=O)N2CCc3ccccc3C2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224004042 UFOLBRRVCYYNNW-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C(C)C 224010047 OHTZLUGPHRGXDE-GOTSBHOMSA-N 434.565 4.987 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NC3CCCCCCC3)ccc2C)cc1 224326755 JQYDYUJAAPREJB-UHFFFAOYSA-N 444.597 4.671 0 40 IJAB O=C(CSCc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224568188 NXFXMHGGYNFAQE-UHFFFAOYSA-N 448.516 4.638 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 225370485 MDBMSOZYIYNZCN-PMACEKPBSA-N 448.563 4.559 0 40 IJAB Fc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCCCC3)n2)cc1 225947597 OANNWCVIMUQJHI-UHFFFAOYSA-N 437.544 4.885 0 40 IJAB CN(CC(=O)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccc1F 257217066 CXGJTOLIROBNLG-QFIPXVFZSA-N 441.934 4.853 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257255207 KGNWRAMXOXAVIZ-HSZRJFAPSA-N 443.482 4.624 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCCC[C@H]2c2nnc(-c3nccc4ccccc34)o2)s1 257337522 YTDQYVXQCKPOAW-SFHVURJKSA-N 433.537 4.654 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1 408675853 LILVIRWZGYUPBC-UHFFFAOYSA-N 442.471 4.598 0 40 IJAB CCc1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409025157 MTWBYQUPZKBFAQ-GOSISDBHSA-N 438.549 4.835 0 40 IJAB CCc1s/c(=N\C(=O)c2cccc(Br)c2)n(C)c1-c1ccc(OC)cc1 409206940 RJQSADJTTAGDFG-XDOYNYLZSA-N 431.355 4.828 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 409232441 HTUMDRNARSKERU-LICLKQGHSA-N 449.290 4.573 0 40 IJAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c1 409355935 FMJHDJSOQGLGEE-FYJGNVAPSA-N 448.500 4.532 0 40 IJAB Cc1ccc([C@H]2CCCN2C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)cc1C 520444140 WODAHECLKIUANC-HSZRJFAPSA-N 441.535 4.530 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(O)c(Cl)c1)c1cn(CC(C)C)c3cccc(c13)N2 524731542 BGHYNASSEVLZIS-QFIPXVFZSA-N 449.938 4.857 0 40 IJAB biogenic Cc1cnc(Nc2cccc(C3CCN(C(=O)CCc4nc5ccccc5[nH]4)CC3)n2)s1 585262500 BTUPWLPGXJVGGC-UHFFFAOYSA-N 446.580 4.805 0 40 IJAB Cc1cc(C)nc(Nc2cc([C@@H]3CCCCN3C(=O)/C=C/c3ccccc3)nc(C)n2)n1 585293056 VOEBJLKWXSAYLS-GNNUASRNSA-N 428.540 4.702 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2038189372 PZNPHSFXILSZTM-WSSZMBGUSA-N 432.645 4.765 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@@H]2Sc2ncccn2)cc1 797115 OITMRGUQXMGHLC-VXKWHMMOSA-N 433.558 4.805 0 40 IJAB aggregator CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(Br)cc1 949613 MUNPMOZBKWXXLU-UHFFFAOYSA-N 429.270 4.704 0 40 IJAB CCC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)CC1 1332452 ZJWCVUOMWTUXPB-UHFFFAOYSA-N 441.000 4.949 0 40 IJAB Cc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(C)c2)c1 1357177 KEIXWEHFXAXRQT-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1cc(Br)ccc1Cl 1849328 VUMMHZYICBKJHL-UHFFFAOYSA-N 444.738 4.978 0 40 IJAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2093829 FQQQCFFIDKOTJW-IBGZPJMESA-N 437.492 4.977 0 40 IJAB biogenic COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 2413586 BLKWRUDOSOTDDX-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc(C(F)(F)F)c2)NC(=O)N1C1CC1 8728378 QDRULSMKNNSEHY-LJQANCHMSA-N 433.405 4.986 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)c1cccs1 8831373 MHTHSWYZJKFVGK-UHFFFAOYSA-N 445.953 4.789 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 8846242 PUYDXYANKAOJHB-HSZRJFAPSA-N 426.472 4.641 0 40 IJAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C(=O)c4ccccc4)oc4ccccc34)n2)cc1 8868381 LWAXZCPTEAPUFB-UHFFFAOYSA-N 449.466 4.770 0 40 IJAB CCCCn1nc(C(=O)N[C@@H](c2ccccc2)c2ccc(OC)cc2)c2ccccc2c1=O 9223400 IPDYSEZUVXGMJB-DEOSSOPVSA-N 441.531 4.725 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Br)C2=O)cc1C 9259452 CNSOLZSCHJBZKP-LICLKQGHSA-N 445.338 4.741 0 40 IJAB COc1ccc(CCn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1OC 9456379 NSENBLJXBSTJAY-UHFFFAOYSA-N 432.545 4.949 0 40 IJAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 9469521 GDWNZEGBKJXAES-UHFFFAOYSA-N 444.564 4.678 0 40 IJAB CCN1C/C(=C\c2ccc(OC(F)F)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1 9665780 RLQIXOAZONRNIM-XNTDXEJSSA-N 440.446 4.919 0 40 IJAB Cc1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)n1-c1ccccc1 9672430 XDUDJAZBXNYRDI-KRWDZBQOSA-N 449.605 4.684 0 40 IJAB O=C(Nc1ccccc1O)C1CCN(Cc2c(-c3ccccc3)nc3ccccn23)CC1 9915012 FKDOBIYHWUMOOI-UHFFFAOYSA-N 426.520 4.558 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc(Cl)s2)cs1 10218899 LGEXPOKOLKFPNQ-UHFFFAOYSA-N 444.962 4.857 0 40 IJAB Cc1cc(SCC(=O)NCc2ccccc2Cn2cccn2)c(C)cc1Br 10235323 KYAUOBWIZWHFIP-UHFFFAOYSA-N 444.398 4.719 0 40 IJAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c1 10475556 PMGSBEVOLLPYQS-UHFFFAOYSA-N 431.901 4.686 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2ccc(C(C)C)cc2)cc1 10541227 FKFAXDYRNZMOIX-HXUWFJFHSA-N 428.598 4.572 0 40 IJAB COc1ccc2c(c1)N[C@@]1(COC3(CCN(Cc4cccc(F)c4)CC3)C1)c1cccn1-2 12086176 CGZXBRYVOWNAON-SANMLTNESA-N 433.527 4.701 0 40 IJAB Cc1noc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)c3ccncc3)cc2)c1C 12182259 QIVWDJSWMLCIEI-UHFFFAOYSA-N 427.508 4.864 0 40 IJAB CCc1c(C)sc2nc(SCC(=O)N[C@@H](C)CC)n(-c3cccc(C)c3)c(=O)c12 12775814 VRUAGBQYMWJDJW-AWEZNQCLSA-N 429.611 4.633 0 40 IJAB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)/C=C/c1ccc2c(c1)OCO2 12877720 SEAWKEDAGUOXED-FLPLKEEPSA-N 449.547 4.722 0 40 IJAB biogenic Cc1nc(-c2ccc(CNC(=O)c3cccc(I)c3)s2)cs1 12893970 XMXFWXWVSOWEPZ-UHFFFAOYSA-N 440.331 4.715 0 40 IJAB COc1cc(CN(C)C(=O)CSc2nc(C)cs2)ccc1OCc1ccccc1 12922263 INWHOMCILRCYFU-UHFFFAOYSA-N 428.579 4.790 0 40 IJAB CSc1nc2nc(C)c(CCC(=O)Nc3ccc(Oc4ccccc4)cc3)c(C)n2n1 13121125 KWNIBPFDJMMMHF-UHFFFAOYSA-N 433.537 4.827 0 40 IJAB NC(=O)c1cc2cc(F)ccc2nc1C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 13265836 PCVKFDRAJXFJDD-UHFFFAOYSA-N 445.416 4.511 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714224 ZHLIQLCXPKMOPS-INIZCTEOSA-N 434.867 4.542 0 40 IJAB C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C)c1ccccc1 13870699 RNUCEOGTYRYCKX-LSDHHAIUSA-N 430.961 4.578 0 40 IJAB COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1cccc(C)c1 13926361 VCJJVYNIVHQIGT-NDENLUEZSA-N 431.419 4.706 0 40 IJAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2=O)cc1C 13944227 MJQFSBZRYHIGCW-OAHLLOKOSA-N 426.929 4.581 0 40 IJAB CCCNC(=O)[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)c2ccccc2O1 14171547 CSWBEULYVMMJFF-VWLOTQADSA-N 428.532 4.529 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1sc2ccccc2c1Cl 15422671 WLTOFRARTDVHTM-UHFFFAOYSA-N 446.937 4.879 0 40 IJAB COc1ccc([C@H](CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)N2CCCCC2)cc1 15924978 UHMSDRVAWHLXFT-QFIPXVFZSA-N 430.976 4.849 0 40 IJAB COc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)c2ccccc12 16780436 XOBKSOLABWDBOJ-UHFFFAOYSA-N 430.529 4.647 0 40 IJAB CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 18086240 LJFKDWIHPNGNCU-UHFFFAOYSA-N 444.553 4.621 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@H](C)Cc3cccs3)CC1)N2 19128352 SJPRRYDZEKDKPB-JEBQAFNWSA-N 440.535 4.658 0 40 IJAB Cc1ccccc1C(=O)N[C@H](c1ccccn1)C1CCN(Cc2cnc(C(C)C)nc2)CC1 19236888 MBDWEEQMJCWDRS-VWLOTQADSA-N 443.595 4.687 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 19400566 OVDVIHZHNCOBMB-YADARESESA-N 439.481 4.882 0 40 IJAB Cc1cc(-c2ccccc2)cc(C2CCN(S(=O)(=O)c3cn(C(C)C)nc3C)CC2)n1 19691492 VGRTZNBOPPYZSY-UHFFFAOYSA-N 438.597 4.711 0 40 IJAB COc1ccc([C@H](CNC(=O)c2sc3cc(C)ccc3c2Cl)N2CCOCC2)cc1 19897888 LNTWFBZMJCINQC-IBGZPJMESA-N 444.984 4.675 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3Cl)c2)CC1 20062639 SOFJLUCJKHYPOX-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1 20152822 MZSRUCWDYGELEB-UHFFFAOYSA-N 427.309 4.607 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1 20802817 RKJDBUKKAVCXMX-DHIUTWEWSA-N 449.551 4.596 0 40 IJAB CCOc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc1 21156887 UDAXEKPAUAIFQU-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB Cc1nc(-c2cccc(NC(=O)CSc3nc(C)c(C)n3C[C@H]3CCCO3)c2)cs1 21569560 XRQVGCOREUCVMA-LJQANCHMSA-N 442.610 4.842 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C3CCCCC3)C3CCCCC3)C2)cc1 22258825 UXFLNQGEJZGHRO-NRFANRHFSA-N 446.657 4.890 0 40 IJAB NS(=O)(=O)c1cc(C(=O)OC(c2ccccc2)c2ccccc2)c(Cl)cc1Cl 22472285 BNBHXANVXRERLZ-UHFFFAOYSA-N 436.316 4.587 0 40 IJAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2cc(Cl)ccc2F)C2CC2)cc1 31247524 GZJVREFPNOKLAA-UHFFFAOYSA-N 428.813 4.576 0 40 IJAB COc1nc2ccccc2nc1N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 33088258 UUSPNTCLHWIPGK-UHFFFAOYSA-N 430.430 4.512 0 40 IJAB CCCS(=O)(=O)NC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@H]1C(C)C 35442827 XNKVIAGUKPVUSV-BJLQDIEVSA-N 449.592 4.602 0 40 IJAB biogenic,in-vitro Cc1cc2nc(COc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)cc(=O)n2o1 41085637 SJUPPEGUUSYGJT-UHFFFAOYSA-N 431.492 4.725 0 40 IJAB COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1 44321450 GMPLGOWYBXOWHU-DEOSSOPVSA-N 431.488 4.538 0 40 IJAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccccc3O)CC2)cc1Cl 58162343 BXAZWJCEKLZOPV-XMMPIXPASA-N 435.955 4.856 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1 59843180 URQNRXHWHIDUAP-UHFFFAOYSA-N 427.309 4.607 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)c1C 67217163 GGZHOEMRMZHKLN-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CC1CCC(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(Cl)cc2)CC1 67245593 YWLRHQQAQOKCOY-UHFFFAOYSA-N 426.991 4.535 0 40 IJAB CC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 72321035 QVGXRFCFGYCBLY-BQFCYCMXSA-N 431.964 4.594 0 40 IJAB biogenic,in-vitro CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)c1 72359230 WWFMGABFSUNMJZ-QFIPXVFZSA-N 425.536 4.963 0 40 IJAB COCc1cc(CN2CCC[C@H]2c2cccc(Nc3cnccn3)n2)ccc1OC(C)C 72375842 QYHNBEBGWOMBHD-QFIPXVFZSA-N 433.556 4.886 0 40 IJAB O=C(Nc1cccnc1-n1cc(Br)cn1)c1cc(N2CCCC2)ccc1Cl 72404872 RXJNTPXASQYTRW-UHFFFAOYSA-N 446.736 4.536 0 40 IJAB O=C(Nc1cccc(OC(F)(F)F)c1)c1nnn(-c2ccccc2F)c1-c1ccccn1 77199883 LXDSLUOZTWVMMI-UHFFFAOYSA-N 443.360 4.619 0 40 IJAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(C)c(C)c1 219009153 MFKUUNXTWBMQCG-QFIPXVFZSA-N 449.016 4.625 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)c(C)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 219095037 AHFMULLGLGSZKB-RTWAWAEBSA-N 437.005 4.769 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220738979 FFPWDEJSIWIKAB-DYESRHJHSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 222851657 HPZYTGFWBYMBDR-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCCOCC 223129077 UXNOCSREZVIXJK-HSZRJFAPSA-N 445.003 4.623 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223313010 DGBMVENLVNLNPW-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(SCC(=O)Nc2cccc(Cl)c2)cc1 223395264 INSRNBHVQFVEPA-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccccc1OC)c1ccccc1 223547917 WVVDGVNJSQZUSK-AREMUKBSSA-N 446.547 4.500 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 224641491 HBFJIUHTXKQNJV-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 225197449 DNCNOTJZWOIYKF-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225247445 VTRGLUFYYPTGIA-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1 225380605 NUBMWKLJVIIOII-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225455229 AHHFKRFNCMWKAQ-RTWAWAEBSA-N 438.612 4.737 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C(C)C)c1 225680799 OBAWOWFEAYHMAE-BJKOFHAPSA-N 447.608 4.774 0 40 IJAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(Cl)cc(N2CCCCC2)n1 225919747 NOGAMCMAAKDACH-UHFFFAOYSA-N 427.961 4.867 0 40 IJAB c1ccc(COc2cccc(CN3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)c2)nc1 257291403 QGUJEYADLURDPD-DEOSSOPVSA-N 439.559 4.900 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257342137 ZNFLAMYILHWVAP-NRFANRHFSA-N 448.954 4.669 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(F)cccc3F)cc2)cc1 408700032 AALAHSWFXHSHLO-UHFFFAOYSA-N 448.516 4.764 0 40 IJAB CC1(C)OC(=O)C([C@@H](c2cccc(Br)c2)c2c[nH]c3ccccc23)C(=O)O1 409109800 LRRUVLWXDZRPGO-KRWDZBQOSA-N 428.282 4.515 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)cc1 409358826 GYKLUHUUBXNXRB-UHFFFAOYSA-N 446.573 4.517 0 40 IJAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1cc(F)cc(F)c1)C2 643559305 DFZVREMRIUXROB-VWLOTQADSA-N 442.506 4.570 0 40 IJAB O=C(N[C@@H](C(=O)NC[C@H]1CSc2ccccc21)c1ccccc1)OCc1ccccc1 1641333651 MYFXVHPUEQMNQE-NZQKXSOJSA-N 432.545 4.660 0 40 IJAB CCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(S(C)(=O)=O)cc2)C1 1848357429 FLKDMWADFLAPST-VWPQPMDRSA-N 435.973 4.621 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccc(F)cc2)c1C 872032 SSTWGKQQESCZSQ-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1018490 AIFJKHYZJGHRGI-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CCCc3ccccc32)cc1 1337705 ZVULPVJMUSWEIL-RUZDIDTESA-N 425.536 4.581 0 40 IJAB CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c1ccccc1)c1ccccc1 1698104 NQIZDFMZAXUZCZ-UHFFFAOYSA-N 430.592 4.600 0 40 IJAB in-man CCCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1cnccn1 2104764 CCLRVKVSVMXKIN-UHFFFAOYSA-N 446.326 4.787 0 40 IJAB Cc1cc2nc3s/c(=C\c4cccc(OCc5ccccc5F)c4)c(=O)n3c2cc1C 2185551 ISYWFTKAMPTQTD-QRVIBDJDSA-N 430.504 4.792 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 2460302 AUZOLYHKXHDMIM-UHFFFAOYSA-N 437.340 4.564 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1[nH]c(C)c(C(C)=O)c1C)oc1ccccc12 2637789 SUCJIYGCRQJUKY-OAHLLOKOSA-N 448.475 4.926 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NCc1ccccc1 3286532 KMNCUYKSBUBPGQ-UHFFFAOYSA-N 446.551 4.735 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N(C(C)C)C(C)C)n1-c1ccc(C)cc1 3401726 SZUYIIMARUAEKL-UHFFFAOYSA-N 438.597 4.989 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Nc2ccccc2OC)s1 3405401 ULMHDKVFVQPFMY-UHFFFAOYSA-N 436.946 4.683 0 40 IJAB CCn1c2ccccc2c2nnc(SCc3cc(=O)oc4cc5c(cc34)CCC5)nc21 3555323 WKFZHINTZCNJFJ-UHFFFAOYSA-N 428.517 4.887 0 40 IJAB CCCCOc1cccc(C(=O)Nc2nonc2-c2ccc(OCC)c(OCC)c2)c1 6811494 XMJLETJUTXXVRD-UHFFFAOYSA-N 425.485 4.965 0 40 IJAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1 8871392 XTGWRMZJBLAHLT-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239569 WWWPBXUYFAKFAA-ROUUACIJSA-N 447.486 4.647 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2cn(C)c3cc(N4CCCCCC4)c(F)cc3c2=O)c1 9435443 HXSBTRUMPIGGNN-UHFFFAOYSA-N 442.556 4.508 0 40 IJAB CC1CCN(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)CC1 9500498 NOECAKXXPQNFRM-OAHLLOKOSA-N 434.993 4.585 0 40 IJAB CCCCCn1nc(C(=O)OCC(=O)Nc2ccccc2[C@H](C)CC)c2ccccc2c1=O 9561769 IWODFJPKXPSSAN-GOSISDBHSA-N 449.551 4.896 0 40 IJAB Cc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nc3sc4c(c3c2=O)CCCC4)cc1 9632580 FELSSUMDAWMQNU-UHFFFAOYSA-N 435.574 4.938 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nc3ccccc3c2=O)c(C)c1 9666249 POGOAZZHRJCRLP-IBGZPJMESA-N 443.572 4.972 0 40 IJAB CC(C)Cn1c(Cc2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9699337 ZNTHTLKFEYCFKT-UHFFFAOYSA-N 439.972 4.707 0 40 IJAB COc1cc(Cl)c(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1OC 10592736 CUFRJUSCLWKJTG-UHFFFAOYSA-N 438.915 4.741 0 40 IJAB CN(C(=O)C1CC1)c1nc(-c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)cs1 12326109 IGXLXKXDUDRUQP-UHFFFAOYSA-N 435.524 4.915 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1OC 12495563 YYVUZJGYXZNHJB-RXFWQSSRSA-N 444.487 4.717 0 40 IJAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N[C@H]2CCOc3ccccc32)c1 12687508 FZOLGFVSSCXJCG-QHCPKHFHSA-N 443.478 4.941 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)c1csnn1)c1ccccc1F 12869850 SBUOMASKHLMFSH-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB COc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2Cl)c1 12905572 HAIKLBUCVFSGGP-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1sc2ncn(CC(=O)N(C)[C@H]3CCCc4ccccc43)c(=O)c2c1-c1ccccc1 13164758 HQDJERZCOHCBPP-NRFANRHFSA-N 443.572 4.969 0 40 IJAB Cc1cc(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3 13557316 JOEIMPLWKHJURK-UHFFFAOYSA-N 441.524 4.533 0 40 IJAB Cc1ccc(C)c(C(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c1 15127692 WVLISAPJCXPBNW-UHFFFAOYSA-N 434.609 4.904 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(CC)cc2)cc1OCC 16753870 BLJLXCFEQUIGJA-OAHLLOKOSA-N 425.485 4.502 0 40 IJAB Cc1noc2nc([C@H]3CCCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)cc(C(F)(F)F)c12 19564055 MGDFUKZDTAJBLN-LBPRGKRZSA-N 435.450 4.590 0 40 IJAB Cc1cc(Cc2ccccc2)cc([C@@H]2CCCN2Cc2ccc3c(c2)n(C)c(=O)n3C)n1 19692003 FWDOQKUGTJUBOS-DEOSSOPVSA-N 426.564 4.508 0 40 IJAB Fc1ccc2c(c1)Sc1ccc(Cl)cc1C[C@H]2N1CCN(CCC2OCCO2)CC1 19801734 REVHAZQWZXMKQE-HXUWFJFHSA-N 448.991 4.608 0 40 IJAB COc1cccc(-c2nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3o2)c1 21579159 KEXYFVDMYMFVTB-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1 21786061 ITLQMIASOVDURB-INIZCTEOSA-N 445.566 4.609 0 40 IJAB Fc1ccc(COc2ccccc2CNCCCSc2nnnn2-c2ccccc2)cc1 22108848 MAACKIGKCYRUFK-UHFFFAOYSA-N 449.555 4.652 0 40 IJAB O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)Nc1ccc(F)c(Cl)c1 23242912 GOJAJUSZGOBWMJ-UHFFFAOYSA-N 438.311 4.689 0 40 IJAB COc1ccccc1-n1c(SCc2nc(-c3ccccc3)no2)nc2ccccc2c1=O 23489552 OVTLCEPMEIFUMS-UHFFFAOYSA-N 442.500 4.737 0 40 IJAB O=C(c1ccc(Br)cc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F 32101186 JLODVHDSWLFPIE-INIZCTEOSA-N 447.638 4.604 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(Br)c(O)c(Br)c1 32116519 LILVPFASUBXJCC-UHFFFAOYSA-N 449.526 4.897 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)COc3ccccc3-c3nc4ccccc4s3)ccc21 32888480 PPRIZRJMDWHCKY-UHFFFAOYSA-N 443.528 4.890 0 40 IJAB CC[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C12CC3CC(CC(C3)C1)C2 36614109 BWFDCTPRWWBZFE-YMJVSDDVSA-N 433.596 4.848 0 40 IJAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCO[C@H](c2ccc(Cl)cc2)C1 40153710 WPKOZKGOMNWHLP-JPYJTQIMSA-N 427.976 4.731 0 40 IJAB Cc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(Cl)cc4)oc3C)c2C)cc1F 45900515 PFOBDCCYEQVQAK-UHFFFAOYSA-N 440.862 4.997 0 40 IJAB CCN(CC)[C@@H](CNC(=O)Nc1cccc(C(=O)N2CCCCC2)c1)c1ccsc1 48263474 SCHFTWSIFLSBOD-NRFANRHFSA-N 428.602 4.579 0 40 IJAB O=C(c1cccc(Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)c1)N1CCCCC1 58357837 ZRHPADUFETUMJA-UHFFFAOYSA-N 441.453 4.604 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 59435645 SIBHMIVEUOQNNX-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB COc1cccc([C@@H]2CCCN2C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)c1 61722740 UXSFFIBVFWPHET-HOIFWPIMSA-N 427.520 4.817 0 40 IJAB CCCCOc1ccc(-c2cc3c4nn(Cc5cc(C)ccc5C)c(=O)n4ccn3n2)cc1 67260500 UZTIDAWKYSBHQE-UHFFFAOYSA-N 441.535 4.655 0 40 IJAB FC(F)(F)c1ccnc(N2CCC3(CC2)C[C@@H]3c2nc(-c3cccc(Cl)c3)no2)n1 69655367 JTEPYOOSISCRLV-CQSZACIVSA-N 435.837 4.973 0 40 IJAB O=C(c1ccccc1)N1CCCCC[C@H]1C1CCN(c2nccc(C(F)(F)F)n2)CC1 69815429 PNWRIIFFLADSOR-IBGZPJMESA-N 432.490 4.797 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)C[C@@H](C)n4ccnc4)C3)noc2n1 72390244 YMXFLSNPSVPFOJ-CABCVRRESA-N 449.477 4.919 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1cc(-c2cnc(N3CCCC3)nc2)cn1CC1CC1 96037679 CFICXTMCPCOMDR-UHFFFAOYSA-N 435.959 4.539 0 40 IJAB Cc1ccc(-c2nc(S/C(=C/c3ccccc3)C(=O)NCc3cccnc3)n[nH]2)cc1 96336861 KNDIUTVZBHWFJR-KGENOOAVSA-N 427.533 4.625 0 40 IJAB CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@H]3c2ccc(C(=O)O)cc2)cc1 101167954 OWDQMNLNGYEENV-HSZRJFAPSA-N 438.487 4.766 0 40 IJAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(C)c(C)c1 219009076 MFKUUNXTWBMQCG-JOCHJYFZSA-N 449.016 4.625 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742593 QSKQHHBAZCCLQN-RTWAWAEBSA-N 437.005 4.769 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 223123421 IQKWJPDNXPWTHX-UHFFFAOYSA-N 430.504 4.978 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C 224121991 DGHVLVKDWDIOFH-KRWDZBQOSA-N 445.401 4.632 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c(C)c1 224277266 IZKNZGMMFZYSNL-LJQANCHMSA-N 430.976 4.525 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224721245 COTPJQQJYSDWGS-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224751341 PSWUPHVFZHMDTF-OAQYLSRUSA-N 436.596 4.802 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 224762649 VVYFQAVTOWCOSL-DEOSSOPVSA-N 442.575 4.873 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1 224977494 KTKBPZDXOMPUKJ-SFHVURJKSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 225164437 OGMNPUOLVWBIRT-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 225216491 UTIXYUYDDCHEGH-DEOSSOPVSA-N 440.559 4.769 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225497510 KHOCKVSNZZHGGM-GOSISDBHSA-N 433.017 4.824 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1-c1ccc(C(=O)O)o1 226353298 NXGLWHDJEZEBNU-UHFFFAOYSA-N 436.283 4.517 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc4c(OC)cccc4[nH]3)C2)o1 257243448 IGZSJSRVVWOXQL-GOSISDBHSA-N 445.519 4.784 0 40 IJAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 257306860 SWHRZUPKZBPBAY-OAQYLSRUSA-N 439.519 4.534 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccc(Cl)cc1 408587534 DSAZQHOSNBEDLH-UHFFFAOYSA-N 444.940 4.533 0 40 IJAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)ccc3OC)C(=O)O)o2)c1 408634672 WIRSVFZWHADIMO-MFOYZWKCSA-N 448.884 4.634 0 40 IJAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccc(C)c(C)c4)cc3)ccc21 408682208 JFRUEAPFQCWYOX-UHFFFAOYSA-N 436.533 4.806 0 40 IJAB O=C([C@H]1CCC(=O)N1C(=O)OCc1ccccc1)N(C1CCCCC1)C1CCCCC1 408736397 BNRXZWFHNPOLTR-JOCHJYFZSA-N 426.557 4.808 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 409005843 WVOFGGWTUJWENX-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 409057482 PDQDHFHNUAEUGH-QQNJPBSNSA-N 429.903 4.919 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)c(C)c1 409183459 SJTWZEMSNQBKMU-LICLKQGHSA-N 434.439 4.997 0 40 IJAB CC(C)CNC(=O)CN1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 409210318 JJUBHBXFLZAWBJ-WQRHYEAKSA-N 446.613 4.796 0 40 IJAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(c4ccc5ccccc5n4)CC3)o2)cc1 513049820 BHJCJFPUUXVODV-UHFFFAOYSA-N 425.488 4.660 0 40 IJAB Cc1ccc(Nc2cccc(C(=O)Nc3ccc(C(=O)N4CCc5ccccc54)cc3)c2)nn1 605506072 NXPMAFQMGONUJF-UHFFFAOYSA-N 449.514 4.984 0 40 IJAB COC(=O)c1ccccc1SC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1 1394099 LUWGBYIMLBXUNS-JTHBVZDNSA-N 433.529 4.978 0 40 IJAB COc1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1 2635627 SWKIYZAPUUPZHV-JOCHJYFZSA-N 448.494 4.659 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4ccccc4n3)cc2)cc1 3357273 VTZQHUJTAACOOE-UHFFFAOYSA-N 447.516 4.687 0 40 IJAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)[C@@H](n3cnc4c(=S)nc[nH]c43)C[C@@H]12 4994487 FWLPCAYFJYCDIM-DQIRUUEWSA-N 434.565 4.774 0 40 IJAB CC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1 6190570 DOBCVSARVLLXIN-UHFFFAOYSA-N 444.988 4.830 0 40 IJAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc1 8591795 DXQYNYYIBOBYKW-JOCHJYFZSA-N 447.560 4.985 0 40 IJAB C[C@H](OC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 8937868 WSBWLCNFVLVWIV-CPJHTQCFSA-N 447.572 4.603 0 40 IJAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1F 9225737 HPLNSYPEZZBFAF-XMMPIXPASA-N 436.483 4.753 0 40 IJAB O=C(Nc1ccccc1Cl)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 9234251 AHICQECPOXOXIK-MRXNPFEDSA-N 433.895 4.584 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9255033 UYSHJXMGQOTEKN-JOCHJYFZSA-N 431.916 4.549 0 40 IJAB COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]32C)cc1 9272582 FGXUFWKNTABFFK-SGIRGMQISA-N 448.906 4.790 0 40 IJAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCC(Cc2ccccc2)CC1 9443012 ICNCSXNNVVALPT-UHFFFAOYSA-N 438.622 4.724 0 40 IJAB O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCCO2 9512266 VZBWDFXONONDFW-GOSISDBHSA-N 436.533 4.784 0 40 IJAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1cccc(Cl)c1 9515001 OXABKMMNODJYTQ-HNNXBMFYSA-N 426.973 4.827 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(COc4ccccc4)cc3)sc2c1 9633156 JYWFGHKHXBZAPF-UHFFFAOYSA-N 438.530 4.531 0 40 IJAB Cc1cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c(C)n1C1CC1 9915520 SNJTZGOQOXHSLE-UHFFFAOYSA-N 445.491 4.771 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1 10166152 MPQGRLVZZJDCLF-UHFFFAOYSA-N 440.512 4.967 0 40 IJAB CCc1ccc([C@@H](NC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)c2cccs2)cc1 10447960 OVUNNWSTDVWPFY-BXKMTCNYSA-N 434.561 4.720 0 40 IJAB Cc1sc2nc([C@H](C)Sc3nnc(NCCc4ccccc4)s3)[nH]c(=O)c2c1C 10776762 UMSDAGANPFYLHO-ZDUSSCGKSA-N 443.623 4.961 0 40 IJAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2ncnc3c2cnn3C)cc1 11685761 DURDIVRYVGQVOS-UHFFFAOYSA-N 439.928 4.848 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)Nc3ccccc3)CC2)c1 12990506 DBUIGQMMUPNLOM-RUZDIDTESA-N 442.563 4.833 0 40 IJAB CCCCc1noc([C@@H](C)Sc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)n1 13009279 LJRCEDPKAOKKRX-CYBMUJFWSA-N 448.614 4.562 0 40 IJAB CCOc1ccc2nc(NC(=O)[C@@H](Sc3nnc(N)s3)c3ccccc3)sc2c1 13945443 FVMVZYKCKRIYFN-HNNXBMFYSA-N 443.579 4.601 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1 15325236 VAMUEPINPSDMSA-SZEUEKNRSA-N 428.488 4.601 0 40 IJAB O=C(CCn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1c(Cl)cccc1Cl 15525277 RVVNLNNLUYQFAE-UHFFFAOYSA-N 430.217 4.695 0 40 IJAB Cc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)cc1Cl 17120526 BTIHERULCQAIMC-UHFFFAOYSA-N 431.920 4.517 0 40 IJAB O=C(c1ccccc1F)N1CCC(c2nc(-c3ccncc3)ncc2-c2ccncc2)CC1 19347458 CXVVAISFNLKPGB-UHFFFAOYSA-N 439.494 4.760 0 40 IJAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccncc2)C1 19447290 NABIQTKDYVZJJO-MUUNZHRXSA-N 441.575 4.596 0 40 IJAB CC(C)c1ccc(CN2CCC[C@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)cc1 19453208 MFQMLPUZMBUBED-HHHXNRCGSA-N 428.580 4.577 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCO[C@H](c3ccc(-c4cccc(Cl)c4)cn3)C2)cc1 19687766 XVFQNDKRMNODCQ-QHCPKHFHSA-N 435.911 4.574 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1CN(Cc2ccc3ncccc3c2)CCO1 19702994 QGLCWSHYIHUCTC-NRFANRHFSA-N 446.576 4.556 0 40 IJAB Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 20487419 CLLWYGDUTGHMOF-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB Cc1cc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 22390879 VPIWWFUOPYFMGR-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CCCCC(=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664082 QBDHHXCULQHDSO-QGZVFWFLSA-N 443.487 4.671 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)cc1 32888289 BDESMKAQGPGHDE-IRLDBZIGSA-N 443.547 4.584 0 40 IJAB O=C1N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C/c1ccc2c(c1)OCO2 35648013 KXYUVSLHJHGIIQ-GIDUJCDVSA-N 426.803 4.979 0 40 IJAB Cc1ccc(NC(=O)COc2cc(C)nc(-c3ccc(F)cc3)n2)c(Br)c1 49006953 SBIZJSZVOIEDOF-UHFFFAOYSA-N 430.277 4.680 0 40 IJAB COc1cccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(C)cc4)c3)cc2)c1 49421972 QFLMGHNLTFYUAH-UHFFFAOYSA-N 440.503 4.753 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)c1 57487446 DFLIWJUALFEIRV-UHFFFAOYSA-N 449.557 4.689 0 40 IJAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2cccc(CSc3ccccn3)c2)cc1F 58158136 KMCUPSMKHMSOSX-QGZVFWFLSA-N 439.556 4.981 0 40 IJAB COCCN(C(=O)CCc1ccsc1)c1ccc(NC(=O)CCc2ccsc2)cc1 72300874 DYNFZNMKMBAMFV-UHFFFAOYSA-N 442.606 4.993 0 40 IJAB CCCc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3ccccn3)CC2)s1 72340719 SLORFUCQBMETHG-DEOSSOPVSA-N 425.573 4.639 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CC(=O)N2CCc1ccccc1 72371838 WMYRNKQTFDQZIL-QHCPKHFHSA-N 446.595 4.551 0 40 IJAB CCOc1ccc(NC(=O)N2CC(c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)cc1 77191126 SYHZYKSEMYAIAG-UHFFFAOYSA-N 432.402 4.785 0 40 IJAB C[C@H](CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)c1nc2ccccc2s1 78714316 OHXMHOKCIDAOTN-DIFFPNOSSA-N 431.970 4.673 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 96295819 QBIYPRGFEDEOSX-SDHSZQHLSA-N 442.515 4.835 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102369602 HMFKHSAAJMDALO-RCRDTURJSA-N 426.782 4.994 0 40 IJAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 214899793 RRXJPMXZZUUSSF-LICLKQGHSA-N 432.295 4.611 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223745375 BZXSBDZEBKDJMF-HXUWFJFHSA-N 430.548 4.695 0 40 IJAB COc1ccc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)c(OC)c1 224878150 WVGDPMHSIFNGHJ-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(F)cc1 225065500 SHOJLSSIIBVNHW-XMMPIXPASA-N 440.559 4.769 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1OC 225176145 KQGDUHWZOCKSRM-FGZHOGPDSA-N 436.537 4.517 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)cc1NC(C)=O 225310786 AJAXVWSQKAWCRD-WOJBJXKFSA-N 438.578 4.596 0 40 IJAB Cc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(C)c1 225986927 MYSYYXNGFGOPBF-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB COc1cc(C(=O)Nc2cc(N3[C@H](C)CCC[C@H]3C)c(C)cc2N)cc(OC)c1OC 226331450 LNQPMHOSBCGKCK-HZPDHXFCSA-N 427.545 4.623 0 40 IJAB CC(=O)N(c1ccccc1)[C@@H]1COC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1 257317090 VIJLFESKCDPDPK-VWLOTQADSA-N 446.591 4.702 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260932719 MJYHGYKAVQUBHF-VXKWHMMOSA-N 446.588 4.517 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C(=O)N1CCCCC1 408693092 GSOIQDBAFOGLPA-UHFFFAOYSA-N 430.570 4.554 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(F)c3C)o2)cc1C 409011140 DUSXVNYFBAHYGA-UHFFFAOYSA-N 429.517 4.740 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccccc2)cc1 409027665 DFNBKCRTZDXBMN-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB O=C(COC(=O)c1cccc(I)c1)c1ccc(Cl)c(Cl)c1 409177062 BXPCHOAARUSZIZ-UHFFFAOYSA-N 435.044 4.638 0 40 IJAB COc1cccc([C@@H]2[C@@H](c3ccccc3)CCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c1 544254639 VFFKIZMFDDMXMK-RCZVLFRGSA-N 440.547 4.965 0 40 IJAB COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(Cl)cc3)[C@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264805 OLZUZBUGAGQXNU-YXYSEUPNSA-N 432.900 4.746 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 650607 RJGKESDMSCXDFT-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CCOC(=O)C(C)(C)Sc1nnc(COc2ccc(CC)cc2)n1Cc1ccccc1 916427 GVBKYZLVYSVEQU-UHFFFAOYSA-N 439.581 4.902 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)NC3CCCCC3)cc2c1 1327392 JJYHVRORKKILRK-UHFFFAOYSA-N 447.579 4.932 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)C(F)(F)F 1367022 HBRKLDUVFQZBGP-SFHVURJKSA-N 442.478 4.968 0 40 IJAB Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2N(C)Cc2ccccc2)cc1 1398568 PJUWLEGXLIZRQP-UHFFFAOYSA-N 429.545 4.921 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2703993 MMXNXEVHSGNTQO-JOCHJYFZSA-N 447.874 4.906 0 40 IJAB Cc1ccccc1CN1CCc2c(OCC(=O)N3CCCc4ccccc43)cccc2C1=O 2716582 CHPWUGJTWYDRAP-UHFFFAOYSA-N 440.543 4.552 0 40 IJAB CCn1ncc(NC(=O)c2cccc(COc3cccc4ccccc34)c2)c1C(=O)N(C)C 2729911 GJAHQGFYFSZUSH-UHFFFAOYSA-N 442.519 4.589 0 40 IJAB CC(C)OC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@H](C)C2 2795805 DJIJZVKZOQXTFP-ZDUSSCGKSA-N 425.506 4.797 0 40 IJAB Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 3307013 CGDCEMRUQNUQHY-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)c(C)c1 3320238 PLWIECACBRRSCT-UHFFFAOYSA-N 447.560 4.558 0 40 IJAB CCOc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)C(C)C 6156078 VAMYRYWJYPLDBF-AZIODVPDSA-N 426.601 4.561 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)Nc1ccc(OC[C@H]2CCCO2)cc1 8723180 WKHITHFVPTYJNN-MRXNPFEDSA-N 440.721 4.678 0 40 IJAB COc1ccc(Br)cc1CN(C)[C@@H](C)C(=O)Nc1cc(Cl)ccc1OC 8754189 OJBBVAIKZJAMBH-LBPRGKRZSA-N 441.753 4.579 0 40 IJAB COCCCn1c(C)c(C)c(-c2nc3ccccc3[nH]2)c1NC(=O)c1ccccc1OC 9059520 RDTWJQNOKKFVRZ-UHFFFAOYSA-N 432.524 4.946 0 40 IJAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccc(Cl)c4)s3)CC2=O)cc1C 9199437 TVEUZTCXWHCEPC-OAHLLOKOSA-N 426.929 4.581 0 40 IJAB O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9987787 FHYIYYAYCSODOT-UHFFFAOYSA-N 447.969 4.500 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1CCc1ccccc1)Nc1ccccc1F 10433756 MTOOZUKDTBXYGK-UHFFFAOYSA-N 439.537 4.571 0 40 IJAB CCC(CC)C(=O)N1CCC2(CC1)C[C@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 12086251 RBHRJRKUBCGUNE-XMMPIXPASA-N 427.976 4.969 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccccc1N1CCCC1 12594280 PJORSXSOMBQPGZ-UHFFFAOYSA-N 439.610 4.596 0 40 IJAB Cc1nc(-c2ccco2)nc2sc(C(=O)Nc3ccccc3N3CCOCC3)c(C)c12 12606727 OLQAYDIVUZIMAL-UHFFFAOYSA-N 434.521 4.657 0 40 IJAB COc1cc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)cc(Cl)c1OC 12628362 OEXTZCCXRCWXIC-FQEVSTJZSA-N 449.938 4.958 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c1C 12852028 LVCYXQNHOKABTQ-UHFFFAOYSA-N 435.311 4.612 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C(=O)c1csnn1)C1CCCCC1 12873828 JKESHXCJPUSALE-NRFANRHFSA-N 444.576 4.642 0 40 IJAB CC(C)(C)c1ccc(OCc2nnc(SCc3ncc(-c4ccccc4)o3)n2N)cc1 13121415 WHGQSGVKAZPUNW-UHFFFAOYSA-N 435.553 4.816 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 13163910 YENLZGUMRKMIQP-HXUWFJFHSA-N 448.866 4.740 0 40 IJAB COCCSc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 13847888 MXYTXILIKBENTB-UHFFFAOYSA-N 434.561 4.916 0 40 IJAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 15303677 ABKIJOMUHBUQBS-UHFFFAOYSA-N 425.743 4.815 0 40 IJAB O=C(Nc1nccs1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 16641580 PQPDFNJDWRIODQ-UHFFFAOYSA-N 428.322 4.503 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(O)c2)N1CCc1ccccc1 16741831 MFZNISTVMGMYFD-QFIPXVFZSA-N 431.875 4.940 0 40 IJAB O=C(Cn1nc(COc2ccccc2)n(Cc2ccccc2)c1=S)Nc1ccccc1 16769546 BVQCZGCDLOFFBI-UHFFFAOYSA-N 430.533 4.680 0 40 IJAB CN(C)c1ccc(C2=N[C@@H](C(Cl)(Cl)Cl)N=C(C(Cl)(Cl)Cl)N2)cc1 19227945 FBOLJPGVZDVOQV-SNVBAGLBSA-N 436.985 4.567 0 40 IJAB Cn1cc(Cl)c([C@@H]2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1 19290023 IIIVZWLXNJZIGK-INIZCTEOSA-N 448.905 4.689 0 40 IJAB CCN(CC)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccc(C)n2)C1 19526194 AACDWZUCHWRQSI-MUUNZHRXSA-N 442.607 4.755 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 20571698 YAMSGSLROVUWAJ-UHFFFAOYSA-N 428.897 4.596 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1ccccc1 21006146 AELBPHLTVUBPPF-UHFFFAOYSA-N 441.413 4.517 0 40 IJAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 23506721 FAGYXJIUTAHXGX-OAHLLOKOSA-N 430.476 4.599 0 40 IJAB COc1ccc(-c2csc(NC(=O)CCc3nnc(-c4ccsc4)o3)n2)cc1F 25045942 UZLAXPRGVYEGFM-UHFFFAOYSA-N 430.486 4.641 0 40 IJAB CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OCCOc1cccc(OC)c1 26675831 URZZYGRYUSAMCD-UNOMPAQXSA-N 431.535 4.881 0 40 IJAB CCOc1ccc(-c2nsc(NC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1OC 27994902 SPZTVGTXQSLHQL-UHFFFAOYSA-N 447.944 4.900 0 40 IJAB Cc1cc2oc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)cc(=O)c2cc1Cl 28288918 WRVFVTICMALBBJ-IBGZPJMESA-N 445.346 4.975 0 40 IJAB CSc1ncc(Cl)c(C(=O)NC[C@H](c2ccc(C(C)(C)C)cc2)N2CCCC2)n1 28289236 SCJRDWXKOOQOBC-GOSISDBHSA-N 433.021 4.716 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3cccnc3)nc3ccccc13)CC2 31205183 WLKGHLLJCGABHS-UHFFFAOYSA-N 425.488 4.513 0 40 IJAB biogenic Cc1cc(=O)c(C(=O)N2CCC(c3ccccc3)CC2)nn1-c1ccccc1C(F)(F)F 32366732 PHXAVYTYVZTHIG-UHFFFAOYSA-N 441.453 4.580 0 40 IJAB CCCCOc1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)nccn3n2)cc1 33048704 PQKNZHFECMJJIB-UHFFFAOYSA-N 427.552 4.902 0 40 IJAB COc1ccc(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)cc1Cl 38486530 HZOMCLDPKGJNHX-UHFFFAOYSA-N 443.887 4.565 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C)c3)cc2Cl)cc1 38757195 PPCJOOXNZLDZLJ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 38772037 UUCIVAOQDKABTE-UHFFFAOYSA-N 448.500 4.803 0 40 IJAB CCc1ccc(NC(=O)c2nnc3c(-c4cccc(Cl)c4)c(COC)nn3c2C)cc1 40385151 FIDUFFVGEHTKHV-UHFFFAOYSA-N 435.915 4.714 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)c(C)c1 57488596 KLSGUBUNUOQOFW-UHFFFAOYSA-N 441.622 4.947 0 40 IJAB CC(=O)c1cc2c(N)c(-c3nnc(-c4ccccc4Br)o3)sc2nc1C 57963446 KOILQGFKQUJMCC-UHFFFAOYSA-N 429.299 4.869 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCC(c3n[nH]c(C4CC4)n3)CC2)c1 58218455 OXFFWMLPNFLTPL-QHCPKHFHSA-N 429.568 4.858 0 40 IJAB Cc1cccc(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(F)cc34)CC2)c1C 67288147 LHKFULGAJMZMMC-UHFFFAOYSA-N 446.570 4.943 0 40 IJAB CS(=O)(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 69375175 VYGDZEFEWCPZMQ-JOCHJYFZSA-N 448.573 4.712 0 40 IJAB Cc1cc2c(cc1CN1CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C1)OCO2 72330434 IZPLPUKKDKKGOC-UUOWRZLLSA-N 449.576 4.564 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@@H]2Cc2c(C(=O)N(C)C)sc3ccccc23)s1 72370553 MHUQZPFUSVZCEG-MRXNPFEDSA-N 441.622 4.914 0 40 IJAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)NCC(C)(C)c2cccc(Br)c2)C1 78939329 MDQNHNJCGXAWKP-PBHICJAKSA-N 439.394 4.536 0 40 IJAB CCCn1c(C(=O)NCc2ccccc2-c2ccsc2)cc2c(=O)n3ccccc3nc21 96122917 QOIHHBINLOSVON-UHFFFAOYSA-N 442.544 4.718 0 40 IJAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c(C)[nH]c4ccccc34)C2=O)c1 102749265 JLBMDPCAVYQBTR-CCDWMCETSA-N 437.499 4.836 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 118915632 YHGXHXTZNBXLKF-RZNRKWMFSA-N 430.629 4.877 0 40 IJAB in-vitro COc1cccc(-c2noc(CN(C)C(=O)CC(c3ccccc3)c3ccccc3)n2)c1 219133218 PFLGQZPWGHJBAH-UHFFFAOYSA-N 427.504 4.926 0 40 IJAB CC(C)c1ccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 220008410 LWHSTQUUUOCVRI-UHFFFAOYSA-N 442.625 4.737 0 40 IJAB CCOc1ccc(N([C@H](CC)C(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 220666401 OEURYSRPKKFRNB-GOSISDBHSA-N 445.368 4.575 0 40 IJAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(OC)ccc2OC)c1 223677746 ZOQZNYPXBOWVIX-UHFFFAOYSA-N 449.912 4.959 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 223792097 DEDVNNXXCTXSMP-HXUWFJFHSA-N 434.939 4.582 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)[nH]1 224112562 ZQXBYZWPYNASSU-YADHBBJMSA-N 433.581 4.798 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc2ccccc12)[C@H](C)C(=O)NCC(C)C 224133363 IMKCRRDINTYNAW-OAQYLSRUSA-N 432.564 4.717 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(Cl)c1 224137841 LLCBGBZXSRUPLL-NRFANRHFSA-N 433.017 4.825 0 40 IJAB O=S(=O)(Cc1ccc(Br)cc1)Nc1nnc(-c2ccc(Cl)cc2)s1 224391270 COKORAKYAAZAPM-UHFFFAOYSA-N 444.763 4.563 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1Cl 224406650 HWOTUNGJCNTAFC-JOCHJYFZSA-N 430.951 4.888 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225224941 FSLPDESQXZNGFK-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB O=C(c1ccccc1)c1ccccc1C(=O)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225729581 KPGJXWPRMXVLOM-GOSISDBHSA-N 440.421 4.625 0 40 IJAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cn2c3c(cccc3c1=O)CC2 226093759 OHRCNVBBFCCWBV-UHFFFAOYSA-N 426.316 4.848 0 40 IJAB Cc1cccnc1Nc1cccc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)CCCO4)C2)n1 257281648 OQHXTWDAHGPOEU-QFIPXVFZSA-N 442.563 4.802 0 40 IJAB Cc1cccc2nc(C(=O)N3CCC[C@H](c4ncc(Cc5ccccc5Cl)o4)C3)cn12 257308955 TYXKAOXPDLERGQ-SFHVURJKSA-N 434.927 4.895 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1Cc1ccccc1 260916270 IDXYYLMCMHTTHY-NQHRYMMQSA-N 446.620 4.700 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1ccccc1F 408559251 WCXUJLCBRGPVIB-UHFFFAOYSA-N 446.525 4.609 0 40 IJAB CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1 408633521 ZFWNUJBQFHOLEU-YVLHZVERSA-N 431.901 4.750 0 40 IJAB CC(C)c1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc2)cc1 409027497 DBBXYTBGNAJEGK-UHFFFAOYSA-N 444.503 4.922 0 40 IJAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3c(CC)cccc23)C1=O 409134872 OPOZKJKVFDOMKA-UYRXBGFRSA-N 427.570 4.518 0 40 IJAB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3cccc(C)c3)cc2)C1=O 409213297 UGJFKJQFGLYYFM-STZFKDTASA-N 438.549 4.527 0 40 IJAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 651766 OVLDMWSFXNMVLH-SJORKVTESA-N 443.521 4.596 0 40 IJAB Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@@H](C)C2 997650 DPOAXDFPWPJHPS-LLVKDONJSA-N 443.491 4.601 0 40 IJAB COc1ccc(NC(=O)N(Cc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1327353 YPPCBCANERDVBZ-UHFFFAOYSA-N 443.503 4.780 0 40 IJAB O=C1CS[C@H](c2ccccc2Cl)N1N1C(=O)CS[C@@H]1c1ccccc1Cl 1586263 NMFMPNHDSRRGDH-QZTJIDSGSA-N 425.362 4.757 0 40 IJAB CCc1cc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2cc1OC 2153479 YBRJEJCXDILZKM-UHFFFAOYSA-N 427.250 4.900 0 40 IJAB biogenic COc1ccc(-c2ccnc(-c3ccc(OS(=O)(=O)c4ccc(OC)cc4)cc3)n2)cc1 8762364 LZYCFUCTPHEBDX-UHFFFAOYSA-N 448.500 4.596 0 40 IJAB Cc1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 8810183 XIWXWKONWCEVRM-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB CCn1c(SCC(=O)N(Cc2ccccc2)c2cccc(C)c2)nnc1-c1ccncc1 8899299 MHCJJMCTQIFKJU-UHFFFAOYSA-N 443.576 4.994 0 40 IJAB Cc1c(CC(=O)N=c2[nH]c3ccccc3[nH]2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9059491 ROTWASJVRGSXGN-UHFFFAOYSA-N 429.476 4.625 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1 9159593 NOCLBWRGIHNWCM-NRFANRHFSA-N 432.863 4.908 0 40 IJAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1SCC(=O)N1CCCC1 9313576 BRVURKIFDNHTLO-UHFFFAOYSA-N 438.549 4.695 0 40 IJAB Cc1nc(COc2ccccc2C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cs1 9446635 RAUGUMJUEHYJNV-UHFFFAOYSA-N 446.576 4.822 0 40 IJAB Cc1ccc(Nc2nc(CSc3ccc(S(=O)(=O)N4CCCC4)cn3)cs2)cc1 9513096 SKXHERHCHPVIKB-UHFFFAOYSA-N 446.623 4.667 0 40 IJAB FC(F)(F)c1cccc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)c1 10036675 MNDYGZQGGVSYGC-KRWDZBQOSA-N 431.414 4.864 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)n1 10042675 CSKVKNXFFVIEQT-UHFFFAOYSA-N 447.516 4.725 0 40 IJAB O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1nnc(-c2ccccc2)o1 10188713 RDQHQARJRMEFGY-UHFFFAOYSA-N 427.489 4.806 0 40 IJAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 10363061 OOANUTDUUSCINK-UHFFFAOYSA-N 429.369 4.696 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 11205243 FIOOZNQJIMQREB-FQEVSTJZSA-N 439.899 4.578 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)no2)cc1 11905281 LMUOPJJQCGDRLB-HXUWFJFHSA-N 425.554 4.759 0 40 IJAB COc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc(Cl)c1OCC(C)C 12691882 QUYGGTLIYFOERM-UHFFFAOYSA-N 446.352 4.693 0 40 IJAB CCCn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12801176 BAAURCSICZJFIS-DUXBZUBYSA-N 439.625 4.620 0 40 IJAB CC1CCN(Cc2csc(NC(=O)[C@H](C)Oc3ccc(Br)cc3)n2)CC1 12907052 DAOYDNZRLOHFPB-AWEZNQCLSA-N 438.391 4.544 0 40 IJAB COc1ccccc1CCC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(C)=O)c(C)s1 13084232 FGOOCYPDKPBOBC-UHFFFAOYSA-N 435.549 4.607 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC(C)C)c(Cl)cc2Cl)c1 13097058 HWOFJSPADHDPKQ-UHFFFAOYSA-N 429.369 4.879 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2ccccc2C)cc1)S(=O)(=O)c1ccc(C)cc1 13585277 WODUWZMAANOLKD-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 14184081 SBHYODFEZQEBRH-UHFFFAOYSA-N 442.537 4.507 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1coc2c(C)c(C)ccc12 14570308 SSIKUJTVQITJAX-UHFFFAOYSA-N 437.927 4.921 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CCC2CCCC2)C1 19591070 QDXLDQXXQXUQTA-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(C)c1 19820172 SHJHHEKGRABQHS-ZEQRLZLVSA-N 439.515 4.660 0 40 IJAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccccc4Cl)n3)cc21 19820284 VMWWBNPALLEZRE-UHFFFAOYSA-N 427.913 4.851 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccccc2Cl)S1(=O)=O 20063500 LMUXCDNBQFSGEI-UHFFFAOYSA-N 438.936 4.908 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20451023 PVHMDGWJJKEQJK-UHFFFAOYSA-N 448.588 4.522 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c(C)c1 20457251 CDDSONGQMUYTDG-IBGZPJMESA-N 440.540 4.515 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)c1ccccc1 20461430 COIJOBSDWQKMFX-OAQYLSRUSA-N 428.941 4.539 0 40 IJAB CCOc1ccc(CCNC(=O)c2cccnc2NCCc2ccccc2)cc1OCC 22072014 NZEHESJRZKFYDU-UHFFFAOYSA-N 433.552 4.506 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 22400884 TUBRWNZWNWJDQV-QGZVFWFLSA-N 446.569 4.577 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccco2)cc1 27061475 JQWCMJJBHOKGQB-DEOSSOPVSA-N 431.517 4.915 0 40 IJAB CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(Br)cc2)c1=O 28537932 TXCPJIKRBLUQBU-UHFFFAOYSA-N 435.322 4.596 0 40 IJAB C[C@H](c1nnc(Sc2nccc(C(F)(F)F)n2)n1-c1ccccc1)N1CCCCC1 29438813 WJSUOKWSJKKUQW-CQSZACIVSA-N 434.491 4.774 0 40 IJAB FC(F)(F)c1nc(SC[C@@H]2CSc3nnc(-c4ccncc4)n32)c2ccccc2n1 30795307 OYNIVJMRFHCROB-GFCCVEGCSA-N 446.483 4.741 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCCCC3)no2)cc1 32622776 JHHDVJZIUVLFJY-FQEVSTJZSA-N 425.554 4.759 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1N=C(c2ccco2)C[C@H]1c1cccs1 32672102 JIZIXNNUENCREY-INIZCTEOSA-N 426.519 4.582 0 40 IJAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(Cl)cc2)CC1 33695009 RVQMSZHWFXEONO-BJMVGYQFSA-N 432.351 4.704 0 40 IJAB COc1ccccc1Cn1cnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2c1=O 35400361 BQFGNNITNDNXLE-UHFFFAOYSA-N 431.442 4.735 0 40 IJAB CCCn1ncc2c(C(=O)Nc3ccc(-n4nnc5ccccc54)cc3)cc(C3CC3)nc21 36616937 YOLOUHHLUAZGAB-UHFFFAOYSA-N 437.507 4.705 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)N(C)Cc1ccc(Cl)cc1)S(C)(=O)=O 38772151 ZLCHAUGAOXIION-UHFFFAOYSA-N 443.396 4.507 0 40 IJAB Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3c(F)cc(F)cc3Br)cc2c1C 40023420 KNNMVNVTOPWCIE-UHFFFAOYSA-N 437.240 4.621 0 40 IJAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccc4ccccc34)[nH]n2)CC1 44838800 PAFVQASSUNNWTK-UHFFFAOYSA-N 426.520 4.591 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 44945736 ULVLOAMOPWKMQZ-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB Cc1csc([C@](O)(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)C(F)(F)F)n1 58140406 FQWJXSJJIWHVEP-WIYYLYMNSA-N 434.483 4.692 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)cc1OC 71326380 GLIKPPPPFRBRQY-NSHDSACASA-N 432.933 4.752 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77099573 FUUDJRATHYWNPA-UHFFFAOYSA-N 437.805 4.657 0 40 IJAB O=S(=O)(c1nc(-c2ccccc2)oc1-c1ccccc1)N1CCN(c2ccccc2)CC1 82087196 MGKALHYDCQOKGF-UHFFFAOYSA-N 445.544 4.520 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 113946090 AMDWSOLZRVMEKR-QGZVFWFLSA-N 428.579 4.681 0 40 IJAB C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]1[C@H]2C 118936280 IVURHZJIYJKPLX-CPSRSGHPSA-N 432.645 4.765 0 40 IJAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCc1ccc(Cl)cc1Cl 222912314 DNKXSPXFAASUJL-CQSZACIVSA-N 425.331 4.822 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1 223844946 SANVBIVRXCBXTP-INIZCTEOSA-N 436.980 4.656 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 223983342 QFJATAJKXTXUMB-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cc1Cl 224155079 LYGZRGXDQRQZCW-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)cc1Cl 224193186 BFQZKQBKZCMBPT-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224393569 XPFMMHDRHODYEE-IBGZPJMESA-N 425.331 4.619 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224421600 KNXGZVQYCORPPQ-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)cc1 224888088 QIVTXWHSRUYDMW-UHFFFAOYSA-N 428.286 4.634 0 40 IJAB COc1cccc(CN(C(=O)CSc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224931738 IXPPBOADTAPBAL-LJQANCHMSA-N 440.609 4.654 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccccc1C 225035189 DKNKZPGWRCBAGW-DEOSSOPVSA-N 436.596 4.939 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc2ccccc12 225079711 LJNOOQOFAHNIAP-RTWAWAEBSA-N 432.564 4.859 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 225612825 XDELNZXKVNTRNT-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB O=C(COc1ccc2c(c1)CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225747551 IVJUJXSQOXCYER-UHFFFAOYSA-N 440.587 4.878 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 225850689 HPWYPXOQSZSMKW-IQJJTXKVSA-N 434.561 4.720 0 40 IJAB CC1CCN(CCNC(=O)C2(Cc3cccc(-c4ccc(F)cc4)c3)CCOCC2)CC1 257219507 DHAKZUXNICEKKS-UHFFFAOYSA-N 438.587 4.680 0 40 IJAB COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)C4(Cc5ccccc5)CCOCC4)C[C@@H]32)c1 257246738 IVPAQJGSKCGZRL-DGWZTRNLSA-N 433.592 4.762 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)c1 408593602 BYVJYVOKTLUSCH-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(C)C)c1 408595138 KPGRDYUDLDSMDD-UHFFFAOYSA-N 438.334 4.850 0 40 IJAB O=C(c1ccc(Br)cc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1 408613583 YLIDRWSFEDZSRE-UHFFFAOYSA-N 427.386 4.968 0 40 IJAB Cc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 408769920 QPMJDCXIAZRBDD-FCYPAOMHSA-N 434.564 4.627 0 40 IJAB COc1cccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)c1 409134391 PBMBYRFFCGNELA-UHFFFAOYSA-N 438.549 4.653 0 40 IJAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 409138106 ZZQCMKJQAYFZAQ-LDADJPATSA-N 448.338 4.711 0 40 IJAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(-c4ccc(C=O)o4)cc3)n2)cc1 409182258 JOPZUAHSBBBFFR-UHFFFAOYSA-N 446.484 4.987 0 40 IJAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1 409334406 XMNYUBODOFTSAU-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1Cl 409411602 XVGRLCBGGHCKHT-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCC[C@@]3(CCCc4ccccc43)C2)cc1)c1ccc(O)nc1 1252740574 OIBGJGOUQLDVJR-MHZLTWQESA-N 441.531 4.550 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1C1CCCCC1 2092187 ZDWFPXSTIVKVCP-DQEYMECFSA-N 441.575 4.770 0 40 IJAB biogenic O=S(=O)(c1ccc(F)cc1)N1CN(CCC2=CCCCC2)c2nc3ccccc3nc21 2416384 LUHQVJUSDOJGIP-UHFFFAOYSA-N 438.528 4.632 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccncc3)n2C)c2ccccc2)c1 3314552 MZMJGORTGHTQOX-NRFANRHFSA-N 443.532 4.552 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1nc2ccccc2s1 3340351 WLMYCLOOOFQVSR-MDZDMXLPSA-N 433.455 4.604 0 40 IJAB Cc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 3766206 FPSOMEDARHYUNF-DLBLZJNESA-N 440.593 4.689 0 40 IJAB O=C(NC(=S)Nc1cccc2ccccc12)c1ccccc1I 4089241 ABXSIZNYIVLRPZ-UHFFFAOYSA-N 432.286 4.571 0 40 IJAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)coc2c1 8612048 YLXCMBYLIQQNGU-INIZCTEOSA-N 440.565 4.651 0 40 IJAB aggregator O=C(NC1CC1)[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)c1ccccc1 8720148 GFJBOICLPWGXAY-GOSISDBHSA-N 428.355 4.951 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C)n3-c3ccccc3)cs2)cc1 9209145 UVESBLOFHYPAEJ-UHFFFAOYSA-N 435.578 4.814 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(F)c(Cl)c1 9225558 GQARUXQNBPPNPI-HSZRJFAPSA-N 438.911 4.959 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1 9508070 GNSKIDAAGLEPNO-WBVHZDCISA-N 428.583 4.613 0 40 IJAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(F)c(F)c1F 9545630 CYAYLNJPEONWOQ-UHFFFAOYSA-N 440.756 4.550 0 40 IJAB Cc1ccc(-c2csc(NC(=S)NC(=O)COc3ccc(Cl)cc3C)n2)cc1 10035183 KKCCELPAKLBMEF-UHFFFAOYSA-N 431.970 4.972 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 10264347 LDDXABLCGDFEPO-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CCOc1c(Br)cc(C(=O)NCc2coc(-c3cccs3)n2)cc1OC 10871003 FIUFYSQAEIAETO-UHFFFAOYSA-N 437.315 4.503 0 40 IJAB COCCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccco2)nc2ccccc21 11490126 LDFOWVBFBKUBBQ-UHFFFAOYSA-N 435.549 4.597 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)c2ccccc2OCC)cc1OCCC 11916583 UENUFQRDTYFLPO-UHFFFAOYSA-N 425.485 4.965 0 40 IJAB Cc1sc2nc(C3CC3)n(C3CCN(C(=O)c4c(F)cccc4F)CC3)c(=O)c2c1C 12184937 UOUDUZYSIPIUFM-UHFFFAOYSA-N 443.519 4.708 0 40 IJAB Brc1cncc(-c2nn3c(COc4cccc5ccccc45)nnc3s2)c1 12408943 IIDJLSGWODCWHQ-UHFFFAOYSA-N 438.310 4.743 0 40 IJAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@H](C)O[C@H](C)C2)o1 12419114 XOGCSQMPGBBIPW-IYBDPMFKSA-N 446.956 4.750 0 40 IJAB COC(=O)c1c(NC(=O)CNc2ccc(Br)cc2)sc2c1CCCCC2 12624788 UXYRXBAYAGYDKW-UHFFFAOYSA-N 437.359 4.617 0 40 IJAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1C(C)C 12775954 MFZMGZQTEFVRLW-ZDUSSCGKSA-N 433.965 4.528 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1C 12788112 CNKLKUJRWYYOEK-QGZVFWFLSA-N 433.508 4.504 0 40 IJAB O=C(Nc1ccccc1N1CCOCC1)C1(c2ccc(Br)cc2)CCCC1 12857179 UZCFLBFZVGPDKS-UHFFFAOYSA-N 429.358 4.736 0 40 IJAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N[C@@H]1CCOc2ccccc21 12898467 OMXWDHRZXHRBOL-HSZRJFAPSA-N 439.515 4.861 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)C)cc1Br 13683916 LFMHIUOBGOHPLX-UHFFFAOYSA-N 433.346 4.730 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714818 MMBKIIDJWULQJB-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB C[C@@]1(CCc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)NC(=O)NC1=O 14115317 ADTKVJWRNAKGLP-DEOSSOPVSA-N 444.516 4.681 0 40 IJAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1cccc(N2CCCC2=O)c1 14227459 VAOCSFSMFGEOBL-UHFFFAOYSA-N 425.485 4.549 0 40 IJAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1nc2ccccc2nc1N1CCCC1 14802330 VEPXOZDLBCKAGO-UHFFFAOYSA-N 449.461 4.735 0 40 IJAB CCOc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)cc1 15865471 OYZIABXUUBGWCZ-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB CCOc1c(Br)cc(Br)cc1CNCCc1ccc(OC)cc1 16688076 KSWHAAPZDABTNF-UHFFFAOYSA-N 443.179 4.951 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19294110 IEODSPFPPANROJ-FCHUYYIVSA-N 447.514 4.654 0 40 IJAB Cc1[nH]c2cccc(C(=O)N3CCC[C@H](c4ccc(C(=O)NC5CCCC5)cn4)C3)c2c1C 19754700 OLXHQLXPSJLFGM-FQEVSTJZSA-N 444.579 4.872 0 40 IJAB CCOc1ccc([C@H](NCC(=O)Nc2cc3c(cc2Cl)OCO3)C(C)C)cc1OCC 24832698 OVHLHDCMIRFEKO-HSZRJFAPSA-N 448.947 4.792 0 40 IJAB COc1ccc([C@@H](CNCc2c(OC(F)F)ccc3ccccc23)N2CCOCC2)cc1 25261999 QEYJLNKJGCXQSL-HSZRJFAPSA-N 442.506 4.613 0 40 IJAB CC[C@@H](C)c1ccccc1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 26780772 SLQHSBJYRJOGGC-WIYYLYMNSA-N 436.518 4.781 0 40 IJAB O=C(c1c(Cl)cc(Cl)cc1Cl)n1nnc(-c2ccc(Br)cc2)n1 28628959 OKTYXIPMSDRPBE-UHFFFAOYSA-N 432.492 4.751 0 40 IJAB O=C(CSc1nnc(NC2CC2)s1)N1CCc2sccc2[C@@H]1c1cccs1 29450244 QVEBYKSTCFRXFM-MRXNPFEDSA-N 434.637 4.502 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCC2 32109678 LWSARCGUCKRCTE-UHFFFAOYSA-N 443.377 4.847 0 40 IJAB CCOc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)cc1 33089214 ZZKGDJMWXXJHFG-LBPRGKRZSA-N 427.298 4.532 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2ccccc2C(F)(F)F)cc1 35684697 KYYFUSFRXJLEFG-KRWDZBQOSA-N 430.386 4.749 0 40 IJAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(-c2ccncc2)nc2ccccc12 40160377 XVMHGJKBKRIRJF-UHFFFAOYSA-N 446.457 4.676 0 40 IJAB Cc1cn2c(=O)cc(COc3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc2s1 41085621 AWARNIWLCKUPRH-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB CN(c1ccc2sc(C(=O)NC3CCCCC3)cc2c1)S(=O)(=O)c1ccccc1 46058468 OEDATXIXWNHMET-UHFFFAOYSA-N 428.579 4.789 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1 57328039 RNRIONPCQISTBS-KPKJPENVSA-N 448.935 4.747 0 40 IJAB O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1cccc(Cl)c1)c1ccccc12 57524095 GPWICVCUBUIGHS-UHFFFAOYSA-N 435.896 4.507 0 40 IJAB CC(=O)Nc1ccc(Cl)cc1NC(=O)Cn1c(C)c(Br)c2ccccc21 58905509 GVJCHGBHBYOIQN-UHFFFAOYSA-N 434.721 4.963 0 40 IJAB CCOc1ccc(CNc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1 72328492 DOKQPQAOOPMVEO-UHFFFAOYSA-N 425.529 4.574 0 40 IJAB CC[C@H](C)n1nc(O)c2c(C3CCN(Cc4cccnc4)CC3)cc(C(F)(F)F)nc21 72343118 XOMVKXFXDAONEV-AWEZNQCLSA-N 433.478 4.901 0 40 IJAB CCc1nccn1CCC(=O)N1CCC[C@@H](c2cc(Cc3cccc(F)c3)cc(C)n2)C1 72354065 MKYDZMJLJNFLKA-JOCHJYFZSA-N 434.559 4.675 0 40 IJAB CCc1cc(CNC(=O)c2sc3ccccc3c2C[C@@H]2CCCCCN2C(C)=O)on1 72370799 PUVLEYJHFPSMGQ-SFHVURJKSA-N 439.581 4.715 0 40 IJAB C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)CCCc2nc3ccccc3s2)C1 79102597 HJYGUJINQJRGME-SJORKVTESA-N 431.602 4.771 0 40 IJAB CC(=O)c1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cn2)ccc1Br 95466407 IHZFBHAHQMDSQQ-UHFFFAOYSA-N 447.310 4.640 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)cc2)cc1OC 100465928 ZELMMSPIUCEQGT-JNKJAMMKSA-N 433.548 4.938 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3cccc(C)c3C)C2=O)o1 110037321 RMFHVJDRQSWRIZ-UDWIEESQSA-N 436.489 4.710 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 222558396 GZGXTXOYHYICNN-VGSWGCGISA-N 430.976 4.613 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCc2ccco2)cc1 223422177 RFXCHKPFVRGZTI-UHFFFAOYSA-N 428.510 4.566 0 40 IJAB CN([C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1)S(C)(=O)=O 223896690 XFFCAWQMXAWYBH-OAQYLSRUSA-N 444.940 4.704 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(Cl)cc3)c2)cc1 224160231 VLGXNRAIYMTWDX-UHFFFAOYSA-N 425.868 4.967 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CSc1ccc(Cl)cc1 224351135 PVVOITWRVSLTKT-UHFFFAOYSA-N 426.925 4.992 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224721081 WXKMPTVPUOLKPJ-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCSCc2ccc(F)cc2)c1 225615728 AUMCVCGJWRCOCM-UHFFFAOYSA-N 426.966 4.876 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)cc1 225946372 XGEUREMTEZTIKG-UHFFFAOYSA-N 443.498 4.811 0 40 IJAB CC(=O)OCC[C@@H](O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253612387 MIFROLHYXJWIOL-YJOMUXNMSA-N 430.585 4.731 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)c2)c(C)c1 408643476 POLSAIKKUZBLOX-FQEVSTJZSA-N 427.504 4.547 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1Cl 409350272 XLTPDYMZSZCEJG-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB COCCN1C(=O)S/C(=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OC)C1=O 409356180 FMQLVVOKAZSJRM-SRZZPIQSSA-N 427.566 4.846 0 40 IJAB COCCOc1ccc(C(=O)N2CC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)n3)C2)cc1 585260816 GFVHIBKGWAYAOX-HXUWFJFHSA-N 449.526 4.928 0 40 IJAB O=C(N[C@H]1CCCN(c2cccc(F)c2)C1)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 604826153 YZMUFZUVUCYTQJ-RBBKRZOGSA-N 449.530 4.781 0 40 IJAB CCOc1cccc([C@@H]2C[C@H]2C(=O)NC[C@@H](c2ccc(C(C)C)cc2)N2CCOCC2)c1 606422258 HVDJPSDUWVYLFQ-NXCFDTQHSA-N 436.596 4.502 0 40 IJAB Cn1cc(NC(=O)c2csc(-c3cc(Br)cs3)n2)c(-c2ccccn2)n1 675583208 MXQRURCOIKPSBB-UHFFFAOYSA-N 446.355 4.682 0 40 IJAB O=C(N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 681796749 CQEJSEDXRXSGCT-QUZZAMIASA-N 443.469 4.647 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2Cc3cccc(Cl)c3C2)c1 1180023191 WUAUJADGCIQAQD-UHFFFAOYSA-N 440.952 4.914 0 40 IJAB CC1(C)CCC[C@H](c2cccc(NC(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c2)C1 1665235677 OAZSUKJMDRAZGT-AFMDSPMNSA-N 448.567 4.747 0 40 IJAB O=S(=O)(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccc(-c2ccccc2)cc1 629757 LZDLFKHEMYBZAI-UHFFFAOYSA-N 426.501 4.864 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 923904 DGABCARXQVADCR-UHFFFAOYSA-N 444.984 4.877 0 40 IJAB O=C1N=C(O)/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc(O)cc1 1178189 GNUPCFPJNUYPJB-MOSHPQCFSA-N 432.407 4.617 0 40 IJAB Cc1ccccc1N(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccco1)c1ccncc1 1376696 HRYBTFQYLNUVMK-XMMPIXPASA-N 445.544 4.678 0 40 IJAB O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)N1CCCc2ccccc21 1971043 XXWYGUUVXCTWOQ-UHFFFAOYSA-N 435.936 4.758 0 40 IJAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCC1=CCCCC1 2291921 RWPOKRXRMGXKMB-UHFFFAOYSA-N 432.549 4.890 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSCC(=O)Nc1nc(-c2ccc(Cl)s2)cs1 2723399 BKWPNHLUWQBSOX-LLVKDONJSA-N 430.020 4.598 0 40 IJAB COc1ccc(CCC(=O)Nc2ccc(NC(=O)CCc3ccc(OC)cc3)cc2)cc1 2748498 SAUOHXISWGQYCY-UHFFFAOYSA-N 432.520 4.846 0 40 IJAB Cc1nn(CC(C)C)c(Cl)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 8314600 BETJLLJVDSLTRM-UHFFFAOYSA-N 426.952 4.738 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)COc3ccccc3C(=O)Nc3ccccc3)c2C)no1 8862020 VMOXAFRGEVTYFG-UHFFFAOYSA-N 429.476 4.905 0 40 IJAB O=C(NCCc1ccccc1)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 9101705 RZIRNLQGSBNEPK-UHFFFAOYSA-N 447.485 4.761 0 40 IJAB Cc1ccc(-n2c(SCc3nc4ccccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1 9262767 DFOLTMJCVLZWLM-UHFFFAOYSA-N 425.517 4.772 0 40 IJAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)C1 9367575 JBEUKGUVIAUJGL-QZTJIDSGSA-N 448.588 4.857 0 40 IJAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccc(C(F)(F)F)c1 9413224 DHHXNBZWPSYDEU-UHFFFAOYSA-N 436.484 4.551 0 40 IJAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)cc(C)c4)nn23)cc1 9415233 VBXDZRYBUGXUHF-UHFFFAOYSA-N 433.537 4.538 0 40 IJAB Cc1c(CC(=O)Nc2ccc(CCO)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9429726 YDWGUVBUGOUJIL-UHFFFAOYSA-N 433.504 4.861 0 40 IJAB Cc1c(C(=O)O)sc2nc(CSc3nc4ccccc4n3CC(C)C)nc(O)c12 9520232 WEZOUIDLKWDNKH-UHFFFAOYSA-N 428.539 4.702 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N(C)C)c3ccccc3n2)cc1OC 9714424 MTTQKEUKWURFMB-JOCHJYFZSA-N 445.519 4.545 0 40 IJAB CCc1cccc(-n2c(SCc3ncc(-c4ccccc4)o3)nnc2N2CCOCC2)c1 9783690 PNVZNHIBCCNQEO-UHFFFAOYSA-N 447.564 4.614 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2)c2ccccc23)c1 9829923 ZUTJMQJLJXPWFH-UHFFFAOYSA-N 447.495 4.610 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@H]1c1nc2ccccc2s1 9867703 LSGNLRMORVVOQD-INIZCTEOSA-N 440.525 4.941 0 40 IJAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccccc2)cc1 10119857 VAFFPDBMRZUCPW-UHFFFAOYSA-N 427.489 4.781 0 40 IJAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NC2CCCCCCC2)cc1 10369840 BVDCOZMZMJZQOG-UHFFFAOYSA-N 432.561 4.635 0 40 IJAB COc1ccc(-c2ccc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nn2)cc1OC 12140445 TZEBVIFLMBHFMH-UHFFFAOYSA-N 449.454 4.910 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cccc(OC)c4)=NN23)cc1 12196683 NZBTVZASNQQZPX-RDGATRHJSA-N 444.487 4.733 0 40 IJAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(Br)cc2)cc1 12344083 SEWQTJZBKGCAOC-HXUWFJFHSA-N 426.314 4.896 0 40 IJAB COC(=O)c1ccc(NC(=O)c2ccc(-c3cccc(Br)c3)nc2C)s1 12621476 PAJVTUOACKUEGS-UHFFFAOYSA-N 431.311 4.920 0 40 IJAB Cc1cc(C)c2cc(CN(CCCN(C)C)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 12704927 AHHNMJNMDAGWRP-UHFFFAOYSA-N 440.975 4.784 0 40 IJAB CC[C@H](C)c1ccc(-c2csc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)n2)cc1 12748100 NHGDWOYFAMCOKH-HNNXBMFYSA-N 443.594 4.972 0 40 IJAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(CN2CCCC2=O)cc1 12808488 DUWXVKDSISESKA-UHFFFAOYSA-N 441.247 4.843 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3C)CC2)c2ccccc12 12920625 JTRVKEWOLVONPV-LJQANCHMSA-N 430.548 4.886 0 40 IJAB C[C@H](NC(=O)CSCc1cc(=O)n2ccsc2n1)c1ccc(-c2ccccc2)cc1 12946873 PTYSUGDCBQEHKD-INIZCTEOSA-N 435.574 4.534 0 40 IJAB O=C(Nc1cccc(Br)c1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12977737 JQZBKRLCGCQMMR-FRXJQHJJSA-N 431.374 4.595 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(C(F)(F)F)cc1 13073502 MMUNFYGSCJVXOW-UHFFFAOYSA-N 426.460 4.522 0 40 IJAB COc1ccc(OC)c2c1CN(c1ncnc3scc(-c4ccc(F)cc4)c13)C[C@@H]2O 13127844 PPKCGYRFJHQKOM-KRWDZBQOSA-N 437.496 4.568 0 40 IJAB CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 13571146 YGHXWBNDVAYEMF-JOCHJYFZSA-N 442.519 4.617 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 13646227 AOJNQJNUHUBQFU-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(Cl)cc2)c1 13839748 WGHWVAYTKNMUTG-UHFFFAOYSA-N 440.352 4.624 0 40 IJAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)NCCc1ccc(Cl)cc1 14021013 JDTUYOHEZLISHW-LJQANCHMSA-N 449.982 4.944 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nc(C)n(C3CC3)c1=S)CC2 14242041 VRYSTGRQRQPHHU-HSZRJFAPSA-N 436.581 4.680 0 40 IJAB O=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 14269337 CNVPXZUKCSGCSD-UHFFFAOYSA-N 445.500 4.577 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1 15913239 OWQVVOZOHJZMFD-MRXNPFEDSA-N 443.347 4.991 0 40 IJAB CC(=O)N[C@@H]1CCO[C@H](c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCC3)cc2)C1 19711953 AAGWWFPJCPNQBU-YADHBBJMSA-N 426.944 4.757 0 40 IJAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449455 CANRMFLDXAOLGE-KRWDZBQOSA-N 438.524 4.835 0 40 IJAB CCCc1nnc2sc(-c3ccc(NC(=O)c4ccccc4Br)cc3)nn12 20609745 GBAFAPSIIUQCHY-UHFFFAOYSA-N 442.342 4.820 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCOCC3)c(Br)c2)c1 20611659 ALNACVMPHKPZCF-UHFFFAOYSA-N 447.373 4.735 0 40 IJAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 20988857 CWYATVGJZCLFFJ-UHFFFAOYSA-N 445.440 4.777 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 21783023 BIASVVJIUBJTKW-AUSIDOKSSA-N 433.504 4.533 0 40 IJAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1nc(CN2CCCCC2)cs1 22290736 OSVJTUDDMNCLMT-UHFFFAOYSA-N 430.555 4.597 0 40 IJAB Cc1ccc(NC(=O)O[C@@H](C)N2CCCCC2)cc1NC(=O)O[C@H](C)N1CCCCC1 31628705 OQKMHXAEYVZMPK-RBUKOAKNSA-N 432.565 4.756 0 40 IJAB COc1ccc(Cl)c(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)c1 32089545 MSZRMVCSAFRJHV-KRWDZBQOSA-N 428.851 4.831 0 40 IJAB COc1ccc(CCC(=O)N[C@H](c2ccc(F)cc2)[C@H]2CCCO2)cc1Br 40156954 RAJZVSCUXXWRNG-TZIWHRDSSA-N 436.321 4.566 0 40 IJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 44903934 OFQTXFFUCUYXES-VWLOTQADSA-N 439.515 4.961 0 40 IJAB CCc1ccccc1NC(=O)Cn1c2c(c(=O)n1-c1ccccc1)Cc1ccccc1O2 45994497 RTNYIKIFKVDAOR-UHFFFAOYSA-N 425.488 4.537 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NC1CCCCC1 57486994 QRFZGYKEUKSUQP-UHFFFAOYSA-N 434.418 4.553 0 40 IJAB Cc1nn(C)cc1CN1CCC(Oc2ncnc3c2c(C)c(C)n3C2CCCCC2)CC1 72336039 RUZKKLMERCNJLQ-UHFFFAOYSA-N 436.604 4.639 0 40 IJAB Cc1cc(C)nc(Nc2ccc(C3CCN(C(=O)c4ccc5c(c4)C[C@H](C)O5)CC3)nc2)n1 72374238 JJBIODFAWJJLPG-SFHVURJKSA-N 443.551 4.575 0 40 IJAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OC)cc2)cc1 79192206 FQGFKWJTQCGTME-SFHVURJKSA-N 444.439 4.624 0 40 IJAB biogenic O=c1[nH]c(CN2CCN(c3cccc(Cl)c3)CC2)nc2scc(-c3ccccc3)c12 84564660 ZYVBTRGHOIERNN-UHFFFAOYSA-N 436.968 4.627 0 40 IJAB CCN(CC)C(=O)CCC1CCN(C(=O)c2ccc(OCc3cccs3)cc2)CC1 96008184 WSTFFYOILCDAKE-UHFFFAOYSA-N 428.598 4.828 0 40 IJAB C[C@H](C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 100789180 NLJKTOFSZHHYJC-BQFCYCMXSA-N 445.950 4.886 0 40 IJAB biogenic COc1ccc(Cl)cc1NC(=O)CN1C(=O)CC(c2ccccc2)=Nc2ccccc21 102529263 PBBQTHPJVGKEFY-UHFFFAOYSA-N 433.895 4.845 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 219094957 AHFMULLGLGSZKB-LEWJYISDSA-N 437.005 4.769 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220251791 WDYNHYFDVGGJRP-ZDUSSCGKSA-N 443.396 4.911 0 40 IJAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223061177 PRXPCYHOLVHDPK-RUZDIDTESA-N 444.575 4.608 0 40 IJAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223562156 OKKBJKDPAXHUGW-HHHXNRCGSA-N 444.575 4.924 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224020924 GEYHDTNKLUPQQS-RUZDIDTESA-N 432.539 4.535 0 40 IJAB O=C(c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl)N1CCc2ccccc21 224068050 SGSKDFYMURFGKB-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CC(C)Sc1nnc(NC(=O)COc2ccc3ccccc3c2Br)s1 224391426 KTDRDZKGCGYMBT-UHFFFAOYSA-N 438.372 4.972 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2Cl)cc1 224410343 JBMJBHFGJKYFHS-KRWDZBQOSA-N 442.968 4.983 0 40 IJAB Cc1cc(C(=O)N(C)Cc2cccc(Cl)c2)ccc1N(C)S(=O)(=O)c1ccccc1 224496744 AWRMSMNSVOUQGV-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc[nH]2)ccc1NC(=O)C(C)(C)C 225092345 QEHNHVRHVHCIOI-SFTDATJTSA-N 449.580 4.580 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 225123122 DYQNRQBFUBZWTP-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225171491 KWNRAZZTCPSOQG-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225488752 YCKHAEOGAAISJS-NZQKXSOJSA-N 426.626 4.950 0 40 IJAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225499543 QOKRCCQHVLZAQZ-QGZVFWFLSA-N 432.486 4.700 0 40 IJAB COc1cccc(CN(C(=O)CSCc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225651645 BGNYXSMAOQUGHC-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cncc5ccccc45)C3)CCCC2)cc1 257201118 AGJICUGNJYZWGD-OAQYLSRUSA-N 444.575 4.773 0 40 IJAB CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2ccc[nH]2)CC1 257225651 FHEVIKWFYWAXMX-UHFFFAOYSA-N 431.580 4.725 0 40 IJAB C/C(=C\c1ccccc1)CN1CCO[C@@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 257256436 KLMJJGOUJJLISS-NGIPLVLYSA-N 435.543 4.658 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 260927742 ZVVQUHPFKNSDBQ-AGILITTLSA-N 448.592 4.638 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2C)cc1 408622044 SZLKYVNRNJHTJN-FQEVSTJZSA-N 436.577 4.855 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408678791 DBCJUXWXBCOWAQ-HDICACEKSA-N 429.303 4.502 0 40 IJAB COc1ccc(CSc2nc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)cc1 408749688 ITPLMIXMDVWSMP-LATRNWQMSA-N 448.569 4.909 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OC(C)C 409097008 LGCDCFUQJFPEHD-CXUHLZMHSA-N 441.933 4.514 0 40 IJAB O=C(N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 681796744 CQEJSEDXRXSGCT-HFXUHXBXSA-N 443.469 4.647 0 40 IJAB CC[C@@H]1CCc2nc3sc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)c(N)c3cc2C1 661955 KXFQWCBFAWGZPL-GFCCVEGCSA-N 441.553 4.672 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 715393 QJRBXNKXQRPQFY-QGZVFWFLSA-N 428.941 4.533 0 40 IJAB O=C(Nc1nnc(C2CCCCC2)s1)c1cc2cc(Br)ccc2oc1=O 814826 HASVFVGBWDYFNE-UHFFFAOYSA-N 434.315 4.707 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC 873164 YRVOQIOMDFWKAJ-UHFFFAOYSA-N 441.576 4.905 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc12 878604 JGDIOJCZVAGIDX-KNQAVFIVSA-N 449.620 4.762 0 40 IJAB Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1 1341382 CFPUVYHXHQEXLF-UHFFFAOYSA-N 430.483 4.546 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C(C)(C)C)C2 1945720 WMBTTYMOEMVAAI-CQSZACIVSA-N 431.554 4.955 0 40 IJAB CCOC(=O)[C@](O)(c1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1)C(F)(F)F 2050550 BOACLTDBJCQNJQ-OAQYLSRUSA-N 432.398 4.797 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2)cc1 2133480 ZBTPNJBIBZKWGG-UHFFFAOYSA-N 438.334 4.716 0 40 IJAB CCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 2281128 WGCWDVHRNIQBHG-UHFFFAOYSA-N 440.594 4.875 0 40 IJAB Cc1ccc(C)c(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)c1 2315799 KFXGVNYVEMXFDO-UHFFFAOYSA-N 435.531 4.745 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C)cc2C)cc1 2411798 ZUEARFIHQFJAJW-UHFFFAOYSA-N 444.531 4.785 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)cc1 2925241 OWUNHBPULWYYFU-UHFFFAOYSA-N 449.601 4.781 0 40 IJAB CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OCC 3279399 VFTLASVJRDGAED-GFCCVEGCSA-N 426.296 4.975 0 40 IJAB COc1ccc(N/C=C2/C(=O)N(c3ccc(C)cc3C)C(=O)c3ccccc32)c(OC)c1 3283173 QVDAVQHDBKGPGK-RCCKNPSSSA-N 428.488 4.961 0 40 IJAB Cc1cc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c(C)n1Cc1ccccc1Cl 3357399 KGUFZURYMAKOCD-UHFFFAOYSA-N 448.906 4.688 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)c2oc3ccc(Br)cc3c2C)cc1 3363626 DNXNJAXGFQEQIS-UHFFFAOYSA-N 430.254 4.502 0 40 IJAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 3534196 KZZBOCNVSRZSFY-HTAPYJJXSA-N 432.593 4.878 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1ccc(Br)cc1 8828621 QLVWARVBMFSEGA-UHFFFAOYSA-N 425.691 4.850 0 40 IJAB Cc1ccc(CN2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1 9063185 WBNJDGYLVWSNNU-UHFFFAOYSA-N 445.529 4.575 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 9063315 PYYWMGVTMUKONW-UHFFFAOYSA-N 427.976 4.577 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9196886 ZLMYXLWGGGRYPE-MOPGFXCFSA-N 427.961 4.509 0 40 IJAB CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409120 MRMCHFNYEXYBPS-VWLOTQADSA-N 449.551 4.931 0 40 IJAB O=S(=O)(c1cccs1)N1CCC[C@H]1c1nc2ccccc2n1Cc1ccc(F)cc1 9421080 JWPJYBUKDJJVJW-FQEVSTJZSA-N 441.553 4.811 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1Cl 9492021 VRWYXTRXOBCLHU-UHFFFAOYSA-N 434.867 4.642 0 40 IJAB COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 9679435 IJSKBLMTOIOCGW-LJQANCHMSA-N 447.318 4.822 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(CN2CCCC2)cc1 9711758 GCVJEVFOZLFCMM-UHFFFAOYSA-N 439.610 4.668 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)Cc1csc(-c2ccccc2)n1 9863646 BKNOODSOFLIVLV-UHFFFAOYSA-N 430.371 4.952 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)Nc2ccc(N3CCCC3=O)c(C)c2)c(Br)c1 10750700 DKLPQDVFWHCQFU-HNNXBMFYSA-N 430.346 4.632 0 40 IJAB O=C(c1cccc(C(F)(F)F)c1)N1C[C@H]2CCCN(Cc3ccnc4ccccc34)[C@H]2C1 12144165 ICHSLBXTXRIIFR-XXBNENTESA-N 439.481 4.990 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2sc(-c3c(Cl)cccc3Cl)nc2C)CC1 12391385 GBQFNZXJYUGRGQ-UHFFFAOYSA-N 427.353 4.841 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1 12787141 UYVVJRSIZTYLLE-UHFFFAOYSA-N 440.565 4.542 0 40 IJAB C[C@@H]1CCc2c(sc3ncn(Cc4csc(COc5ccc(F)cc5)n4)c(=O)c23)C1 12978174 ZPSKWQRJPKTFOX-CYBMUJFWSA-N 441.553 4.806 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(C(C)=O)c3)C2)c2ccccc12 12994819 KCADLCAEQYVCPA-IBGZPJMESA-N 430.504 4.542 0 40 IJAB CCCc1ccc(-c2nc(NC(=O)Cn3nc(C)c4ccccc4c3=O)sc2C)cc1 12998163 HSHGRTAUCBLLTJ-UHFFFAOYSA-N 432.549 4.728 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C[C@@H]1CCCO1 13512102 VCGXZSBDKKXMAO-SFHVURJKSA-N 440.569 4.627 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C 13668885 WLOCXWHSTQHBEQ-MOPGFXCFSA-N 430.614 4.633 0 40 IJAB CC1(C)Cc2c(cnn2Cc2cccc(Cl)c2)[C@@H](NC(=O)CCc2cc(Cl)no2)C1 13992463 FIGQWRDKKHSVEP-SFHVURJKSA-N 447.366 4.989 0 40 IJAB CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1-c1ccc(Cl)cc1 14761099 BWZCJTHTCLOCND-UHFFFAOYSA-N 440.956 4.720 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Cl)c2Cl)cc1 14796880 QXPACAOQVJFRGC-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB COc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c1OC 15081463 QCGJEFARGHOCIQ-AWEZNQCLSA-N 427.453 4.744 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 15291060 LXIZCQANCQDHLE-UHFFFAOYSA-N 445.363 4.684 0 40 IJAB CCOc1cc(CNCCOC)cc(Br)c1OCc1ccc(Cl)cc1 16688439 NAUVDQBVVNUYEI-UHFFFAOYSA-N 428.754 4.816 0 40 IJAB COc1cccc(C2=NN(C(C)=O)c3nc(-c4ccc(Cl)cc4)n(C(C)=O)c3S2)c1 16777856 JSEHUVCDSPSREQ-UHFFFAOYSA-N 440.912 4.693 0 40 IJAB CCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(CC)cc4)c3C)c(C)o2)cc1 16841251 VMRNKWWYEXQTDW-UHFFFAOYSA-N 446.507 4.857 0 40 IJAB Cc1cc(OCC(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc(C)c1Cl 17099221 KAVGDNKUSVIURY-UHFFFAOYSA-N 434.879 4.775 0 40 IJAB CCn1cncc1C(=O)N1CCC[C@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 19578369 LYHDZJZEMUXGGE-ZDUSSCGKSA-N 435.450 4.601 0 40 IJAB Cc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)o1 19639234 VPPPUMILSZYUFS-UHFFFAOYSA-N 443.809 4.806 0 40 IJAB CC(=O)NCc1ccc(-c2ccc(C(=O)NCc3ccc4[nH]c(C)c(C)c4c3)c(C)n2)cc1 19700536 QXRJASQNZHNBJK-UHFFFAOYSA-N 440.547 4.721 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1 20528655 ZRHKTEGITBNJBQ-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB O=C(COc1c(Cl)cc(Cl)cc1[N+](=O)[O-])N/N=C/c1c(Cl)cccc1Cl 22001733 ODNHFYBGEDVHGB-CGOBSMCZSA-N 437.066 4.738 0 40 IJAB Cc1cc(=O)c(C(=O)N2CCC[C@H]2c2cccs2)nn1-c1ccccc1C(F)(F)F 22131827 VKTYPWLZLOTUCO-INIZCTEOSA-N 433.455 4.599 0 40 IJAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccncc2)CC1 28693149 XKJSTXIQXMMDLM-UHFFFAOYSA-N 425.454 4.725 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2cccnc2)c1 35289319 XTJCZUDHVNGUMI-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 38654056 QTOXQNNPYOVKJU-UHFFFAOYSA-N 436.581 4.750 0 40 IJAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2ccccc2F)CC1 39757538 HLAAWVSLYWMXLM-UHFFFAOYSA-N 438.971 4.880 0 40 IJAB COc1ccccc1C(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316300 HMPLTGXTJYHLED-UHFFFAOYSA-N 445.338 4.522 0 40 IJAB Cc1ccc(NC(=O)CN2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1 57688724 FUBKTKGOSUHYFS-UHFFFAOYSA-N 426.973 4.533 0 40 IJAB O=C1CCCN1c1ccc(/C=C/C(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)cc1 58342137 JHPUDCACTHHLML-FOYQMUPJSA-N 442.519 4.630 0 40 IJAB COc1ccc(CC[C@H](C)NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 60137689 IQQCLWLCFCXJRS-CPJSRVTESA-N 430.548 4.694 0 40 IJAB O=C(NCc1ccc(F)c(Cl)c1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1 67261714 VSPCVICBASSRDK-UHFFFAOYSA-N 442.281 4.705 0 40 IJAB CC(C)Oc1ccc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1 67261730 ZKMMHFAQNFKMTE-UHFFFAOYSA-N 447.926 4.700 0 40 IJAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1ccc(OC(F)(F)F)cc1 67299303 IPFXZMYJXMEFPU-MEFGMAGPSA-N 444.365 4.792 0 40 IJAB Cc1cccn2cc(C(=O)N3CCCCC[C@H]3Cc3c(C(N)=O)sc4ccccc34)nc12 72370696 FSIUZYVCNAIROK-KRWDZBQOSA-N 446.576 4.584 0 40 IJAB CCc1cc(CNC(=O)c2sc3ccccc3c2C[C@H]2CCCCCN2C(C)=O)on1 72370800 PUVLEYJHFPSMGQ-GOSISDBHSA-N 439.581 4.715 0 40 IJAB CC1CN(C(=O)Cc2cccc(F)c2)c2ccccc2N(C(=O)Cc2cccc(F)c2)C1 78899509 LHMXYLRGHLRCHJ-UHFFFAOYSA-N 434.486 4.766 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1c(C(F)(F)F)nn(C)c1Cl 96006917 DKGJUXWCZKPFNY-UHFFFAOYSA-N 442.791 4.572 0 40 IJAB O=C1[C@@H]2C[C@@H](CN2Cc2cnc3ccccc3c2)Oc2ccccc2N1Cc1ccccc1 96111775 ZLACONRTBQGSBI-OZXSUGGESA-N 435.527 4.804 0 40 IJAB biogenic,in-vitro Cc1cc(C)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C)c1 102153324 ITGKUYKSSQJBSN-WZGNDQMWSA-N 434.374 4.827 0 40 IJAB O=C(Nc1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102530253 ZZTIUBVCIBVSPX-QOTIDHGMSA-N 434.495 4.650 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3C)cc2)cc1C 111866647 RVCSXMZHAXPPCJ-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N(C)Cc3ccccc3)c2c1 215697875 XDOHZZFGOLXCAN-MYYYXRDXSA-N 439.515 4.606 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccccc2)cc1 223163151 UDOGMZVILNZJOM-FQEVSTJZSA-N 448.588 4.556 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)ccc1C 223968934 LIJHZKIXZNRYMF-SFHVURJKSA-N 445.401 4.552 0 40 IJAB Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)c1 224246557 QIDJANJYWXVFQO-BJKOFHAPSA-N 425.561 4.812 0 40 IJAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 224394315 HQNZQKRHEBJMCS-DHIUTWEWSA-N 429.524 4.643 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225065129 QDVGCIYGYOOONK-RUZDIDTESA-N 436.596 4.939 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F 225097250 GVFKYBYXTNQEKN-HSZRJFAPSA-N 440.559 4.769 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1F 225377879 NRIRXCCDUFDTJP-HSZRJFAPSA-N 440.559 4.503 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc21 225727819 XIMPFVKPYCJEMG-OAHLLOKOSA-N 432.611 4.810 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1C 225791740 UATRWHNDZRBLHD-LJQANCHMSA-N 425.598 4.683 0 40 IJAB Cc1ccc(Cl)c(OCC(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)c1 257277669 NYXGKNVNJCODJW-LADGPHEKSA-N 449.950 4.623 0 40 IJAB COc1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)cc1 257285310 PGOCQHKXIANYJQ-UHFFFAOYSA-N 439.895 4.655 0 40 IJAB Cc1cccn2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccc(Cl)cc5)o4)C3)nc12 257296726 RECPFZDRHNVSLC-GOSISDBHSA-N 434.927 4.895 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)c2)cc1 260947564 WJQFWTANZJWZGE-LJQANCHMSA-N 448.588 4.800 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)cc1 409178772 NFLUBNHJVUHENB-UHFFFAOYSA-N 449.459 4.512 0 40 IJAB CSc1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 409271520 LYGNKNRZQATUIO-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 409360961 OFDKNERZIURQAX-UHFFFAOYSA-N 426.611 4.905 0 40 IJAB O=C(NC[C@@H](NCc1ccccc1)c1ccco1)c1cc(C2CC2)nn1-c1ccccc1 553212593 OTHPDZSXOIBOKR-HSZRJFAPSA-N 426.520 4.604 0 40 IJAB COc1ccc(Cl)c2c1[nH]c1nc(SCC(=O)Nc3ccc(Cl)cc3)nnc12 862175 KONWMMNSOBWRLT-UHFFFAOYSA-N 434.308 4.552 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(C)c2)c1C 871231 AELQOLXCEQQMKD-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB O=c1c(F)cn(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc(Cl)c(Cl)c1 1995034 AEVQJYHCMUIKCP-UHFFFAOYSA-N 448.108 4.859 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)c(C)c1 2236038 LKCXYUWHLUHNQQ-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB COc1ccc([C@@H](O)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1 2376515 YMOBXJJLYXBYPI-JHOBJCJYSA-N 433.485 4.714 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCCCc1ccccc1 3239994 WWGQILYIVAXNLJ-UHFFFAOYSA-N 434.590 4.837 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1Cc1ccco1 3422594 OEUPYSBMGCEOJC-KRWDZBQOSA-N 448.548 4.565 0 40 IJAB CCCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1 3428241 DFNPJTJHNBCGRP-UHFFFAOYSA-N 444.626 4.526 0 40 IJAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c2ccccc21 3457720 HVKNDICRYZTPGY-UHFFFAOYSA-N 429.520 4.766 0 40 IJAB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc3ccccc3c2)c1C(N)=O 8683907 GQOVZUDFQBBMGB-UHFFFAOYSA-N 444.512 4.880 0 40 IJAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(Cl)cc2Cl)c2cccnc2)cc1 8718004 NTQPRLZNNPDVAY-FQEVSTJZSA-N 449.359 4.642 0 40 IJAB C[C@H](Sc1c(Cl)cccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 8723998 FDBQSFAQDVCIIC-QMMMGPOBSA-N 437.270 4.646 0 40 IJAB COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1c(Cl)cccc1Cl)=N2 8888379 XWCPAZKSNQAQPN-UHFFFAOYSA-N 436.320 4.534 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OCC(=O)Nc4ncc(C)s4)ccc3c2=O)cc1 8991569 UOBDJPMLEHVVRS-UHFFFAOYSA-N 436.489 4.559 0 40 IJAB biogenic O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 8992588 FMQQYRAJDDQIOR-MRXNPFEDSA-N 431.414 4.557 0 40 IJAB CN(CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Cc1ccco1 9053043 GCIBJJQUEQFYAH-UHFFFAOYSA-N 431.414 4.621 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1 9209445 KIXOQLCUOMHEKT-OALUTQOASA-N 449.511 4.886 0 40 IJAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2ccc(C3CCCCC3)cc2)C1=O 9245877 OLROXMGHSWJFIB-XMMPIXPASA-N 426.463 4.662 0 40 IJAB COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccc4ccccc4c3)C[C@H]21 9320567 DWDQKKNWUDMGIS-XMMPIXPASA-N 441.531 4.731 0 40 IJAB O=C(CSc1ncnc2sccc12)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9500737 JHNKJIATOJIWSR-CQSZACIVSA-N 426.548 4.816 0 40 IJAB COc1ccc(NC2=NN=C(c3ccc(NC(=O)CC(C)C)cc3)CS2)cc1OC 9509963 WKKJVVGVVFHFRG-UHFFFAOYSA-N 426.542 4.607 0 40 IJAB CCCCc1cc(=O)oc2c(C)c(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc12 9510744 GNVLITCQSAQWHO-UHFFFAOYSA-N 443.540 4.997 0 40 IJAB Cc1c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)oc2ccc(Br)cc12 9549092 CRQXOEZOHJASNU-UHFFFAOYSA-N 447.373 4.759 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(oc3ccccc32)c1=O 9749266 URFMJBRNQURDGB-UHFFFAOYSA-N 437.521 4.682 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(C)n1C[C@H]1CCCO1 9819785 KJLMGUFKRMKOGW-QGZVFWFLSA-N 442.610 4.914 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cccc(Br)c2)o1 9867821 SJLQPIRNHFUNFV-LBPRGKRZSA-N 430.327 4.569 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(Nc1ccccc1)c1sccc12 9908899 SBLPVIPBNOXNRB-UHFFFAOYSA-N 441.925 4.569 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Cl 10220421 DRUKTNNGGZSZJK-UHFFFAOYSA-N 449.898 4.602 0 40 IJAB Nc1c(C(=O)Nc2ccc(Br)cc2)c2ccccn2c1C(=O)c1cccs1 12342075 XIUVKYWSAGCHDJ-UHFFFAOYSA-N 440.322 4.829 0 40 IJAB COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)c1cc(OC)cc(OC)c1 12493718 JWDUDABIAZCWNS-UHFFFAOYSA-N 428.916 4.503 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C 12751877 KYFUDPBRSYKVQH-QZTJIDSGSA-N 441.556 4.844 0 40 IJAB O=C1C[C@H](C(F)(F)F)N(C(=O)CSc2nc3ccccc3s2)c2ccccc2N1 12917356 CTNDPHVIXJFSAN-OAHLLOKOSA-N 437.468 4.695 0 40 IJAB O=C(c1ccccc1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1 13502653 AQSRXTZWSOSLPR-UHFFFAOYSA-N 435.574 4.768 0 40 IJAB COc1cc2c(cc1OC)[C@H](C)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC2 13577156 JLKISVAFSCNBQH-LBPRGKRZSA-N 442.865 4.934 0 40 IJAB Cc1cccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 13669247 BEWAPNNEQSMMDQ-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1C[C@@H]1CCCO1 16753277 YJYDBNMPKNIQRF-ZSEKCTLFSA-N 444.318 4.813 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 17096937 OTKHUGMOVQLAAE-UHFFFAOYSA-N 430.504 4.978 0 40 IJAB CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(C)cc3)s2)CC1 17112333 ZJMZHZYQBTVSDD-UHFFFAOYSA-N 435.615 4.756 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)s2)cs1 17156379 CSPKBEFRGFZLCH-UHFFFAOYSA-N 447.390 4.981 0 40 IJAB CCCCn1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc3ccc(C)cc3nc21 17249675 LOMLRSVCTRIRSY-UHFFFAOYSA-N 448.523 4.971 0 40 IJAB CN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccc(-c2ccc(Br)cc2)o1 18939351 TTZWCYMYANYTGQ-UHFFFAOYSA-N 443.297 4.508 0 40 IJAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 19005350 UTUTXRMBJUJBGY-UHFFFAOYSA-N 446.931 4.672 0 40 IJAB CC(C)c1ccc(CN2CCC(c3cc(C(=O)Nc4ccccc4CO)on3)CC2)cc1 19453194 BZCGJPKZOZSTMM-UHFFFAOYSA-N 433.552 4.922 0 40 IJAB COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2F)C1 19568951 RCCXDFAGLGPRER-CJFMBICVSA-N 433.527 4.613 0 40 IJAB COc1cccc(C(=O)Nc2nc(-c3cn(C)nc3-c3ccc(F)cc3)cs2)c1OC 19697092 BPWANJIFGHNEGF-UHFFFAOYSA-N 438.484 4.619 0 40 IJAB Cc1ccc(-c2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)o2)cc1Br 19812257 MJTLZUPHXSAZRG-UHFFFAOYSA-N 443.301 4.672 0 40 IJAB COc1cccc(OCc2nnc(SCc3nnc(-c4ccccc4Cl)o3)o2)c1 19928625 JALMDGJYFBEEPS-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB O=C(Nc1nc2c(C(F)(F)F)cccc2s1)c1ccc(S(=O)(=O)C(F)F)cc1 21769366 BXDFORAAWMWKOX-UHFFFAOYSA-N 436.383 4.564 0 40 IJAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2csc(-c3ccsc3)n2)s1 21998664 OOCYNEINNZBGHU-UHFFFAOYSA-N 448.591 4.635 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2cc(Cl)ccc2C)cc1 22531220 WVZQJCAJGAEVHT-UHFFFAOYSA-N 434.989 4.553 0 40 IJAB CSCC[C@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1nc2ccccc2s1 23935488 LBAPTWGXEMHSBE-MAUKXSAKSA-N 443.619 4.710 0 40 IJAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@H](O)COc1ccc(Cl)cc1Cl 24757474 HQKZAXFRQNDIMQ-HNNXBMFYSA-N 447.343 4.872 0 40 IJAB COc1ccccc1CN(Cc1cc(=O)n2cc(Cl)ccc2n1)Cc1cccs1 24816526 YLPXRXQRWVHPEB-UHFFFAOYSA-N 425.941 4.620 0 40 IJAB COC(=O)c1ccc2c(O)nc(/C(Cl)=C/c3cc(Cl)c4c(c3)OCCCO4)nc2c1 26763144 DLPPHDASCXGWQI-NVNXTCNLSA-N 447.274 4.674 0 40 IJAB C[C@@H](C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2[C@H]1c1cn(C)c2ccccc12 27561777 PVAMIUAGHCODQA-PPHZAIPVSA-N 449.554 4.697 0 40 IJAB CC(C)Oc1ccccc1-c1nnc2n1N=C(c1ccc(Br)cc1)CS2 27645352 NUIAYDROMFVYSX-UHFFFAOYSA-N 429.343 4.853 0 40 IJAB CCCOc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1 27645388 LMEPEUCOKRGZBR-UHFFFAOYSA-N 429.343 4.855 0 40 IJAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1 32958313 SXSKSFLFRFOFRM-UHFFFAOYSA-N 445.563 4.590 0 40 IJAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1 36352645 IEEKCWWMIDRGFX-DEOSSOPVSA-N 433.552 4.843 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)CC1 38857221 UPAZPGGOQFFSMG-IBGZPJMESA-N 426.004 4.843 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 44855668 FCIGNVKTSDDOHA-JOCHJYFZSA-N 442.987 4.979 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3F)cc2Cl)cc1 44901144 CJXDNFOVRYEJPZ-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB C[C@H]1CCCN(Cc2ccc(CNC(=O)CCCc3nnc(-c4ccccc4)o3)cc2)C1 48289902 SMFVDUHRTGKWKK-FQEVSTJZSA-N 432.568 4.608 0 40 IJAB Cc1ccc(OCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C(C)C)c(C)c1 67192639 OXOUMZAKNREKCE-UHFFFAOYSA-N 435.553 4.584 0 40 IJAB COc1cc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2cccc(C)n2)cc(OC)c1 67295647 NJYUKFDQELXMNB-RFBIWTDZSA-N 445.475 4.647 0 40 IJAB Cc1c(C(=O)Nc2ccc(OCc3ccccc3Cl)cc2)sc2ncn(C)c(=O)c12 72005268 URUFLUFTWXVEIM-UHFFFAOYSA-N 439.924 4.788 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(C)c(C)c2)CC1 72345161 ASSCYYAMRIFEDU-UHFFFAOYSA-N 427.592 4.936 0 40 IJAB CCCc1cc(C(=O)N2CCCCC[C@@H]2Cc2c(C(=O)NC)sc3ccccc23)no1 72370743 XRFGKAYJWARKRF-MRXNPFEDSA-N 439.581 4.829 0 40 IJAB C[C@@H]1CN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)C[C@@H](C)O1 84713802 GIQFAKHPWSIZOB-VXGBXAGGSA-N 447.379 4.985 0 40 IJAB CCOc1ccc2cc(C(=O)Nc3cc(C(N)=O)ccc3NCc3ccccc3)[nH]c2c1 89269873 KBFKYMPGAVGEEE-UHFFFAOYSA-N 428.492 4.530 0 40 IJAB COCCN(C)c1nc(C2CCN(Cc3ccc(C)s3)CC2)cc2c1ncn2C(C)C 96100029 NCXVJFZSPLGLPJ-UHFFFAOYSA-N 441.645 4.844 0 40 IJAB CCC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 102641087 TWUJKUHHYLPPTB-ZCVTWQBDSA-N 429.516 4.905 0 40 IJAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 103591335 JDEMNCPHDZUDRL-ZNAOMFPMSA-N 431.989 4.649 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)Nc1ccccc1 214673229 JATVPCDKQKKRPO-PXLXIMEGSA-N 444.512 4.941 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220572262 RQCXYAUFQMNYSX-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1Cl)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691697 JRLGRMHSGQJZOM-INIZCTEOSA-N 435.760 4.830 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 222860778 STTPYNUCJWCVSX-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccc(I)cc2)cc1C(C)C 223489975 XGFLKDIPIPKQKZ-UHFFFAOYSA-N 445.322 4.532 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1 223814624 GIWQYKHQQQJCGM-KRWDZBQOSA-N 431.001 4.908 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223940058 CNVZTTWBTFPTBY-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)c1ccc(OC)cc1 223957353 PBMOIIJXCXUBED-QHCPKHFHSA-N 438.549 4.686 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2Cl)cc1 224235146 HYMWOXKYKUWFHC-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N3CCCC(C)(C)C3)c2)cc1 224344097 RHDQZTOHZSMZNP-UHFFFAOYSA-N 434.989 4.736 0 40 IJAB O=C(CSCc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224568403 SAGQBSRAQXWTCA-UHFFFAOYSA-N 448.516 4.638 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 224629907 RAYQBUWWABXHAV-JOCHJYFZSA-N 432.967 4.910 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 225455264 AHHFKRFNCMWKAQ-SFTDATJTSA-N 438.612 4.737 0 40 IJAB O=C(N1CC[C@@H](Cc2ccc3ncccc3c2)C1)C1(Cc2ccc(F)cc2)CCOCC1 257281052 ONKPLVXBUJOFTQ-QFIPXVFZSA-N 432.539 4.804 0 40 IJAB c1cnc(Oc2cccc(CN3CCOC[C@H](Cc4cccc5ccncc45)C3)c2)nc1 257334273 YFFIWUASHCLBIW-OAQYLSRUSA-N 426.520 4.508 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(Cl)cc2C)cc1 409027523 JSIWTPWOOFEFIM-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409228223 WBSYDBHGEZHUBW-WOJGMQOQSA-N 432.879 4.760 0 40 IJAB CO[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 1084291400 DJVKHGGGJZLGII-FWEHEUNISA-N 434.532 4.745 0 40 IJAB CCN(CC)CCOc1ccc(C(=O)N2CCCCC[C@H]2CC(=O)c2ccco2)cc1 1137315372 YEVNGKFKOSVGAT-NRFANRHFSA-N 426.557 4.658 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242915 ZRYKOIIQJHPRFD-DDOAZUFRSA-N 439.563 4.665 0 40 IJAB O=C(NN1C(=O)C(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)C1=O)c1ccccc1 664960 NNDDUHFGZIFQCJ-UHFFFAOYSA-N 437.282 4.618 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1 902964 PGOLCQOBJDJGST-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 931922 NLNRTOHYQMOGQE-QFIPXVFZSA-N 435.593 4.831 0 40 IJAB O=C1CS[C@@H](c2ccc(Cl)cc2)N1N1C(=O)CS[C@H]1c1ccc(Cl)cc1 1586271 JODCNIPMCHXUTK-ROUUACIJSA-N 425.362 4.757 0 40 IJAB CC[C@@H](C)N1CC(=O)N2[C@@H](c3ccc(C(C)C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2097266 XDBHFLWZLDVQGE-BPKZHXITSA-N 429.564 4.775 0 40 IJAB biogenic COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2F)cc1 2287979 SQNXUTNQYVHCST-DNQXCXABSA-N 426.451 4.639 0 40 IJAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccc(Cl)cc1 2433604 SKFXXQMCKDJCIA-UHFFFAOYSA-N 448.935 4.701 0 40 IJAB CCOc1ccc(C(=O)c2cnc3ccccc3c2S(=O)(=O)c2ccc(F)cc2)cc1 2712959 YNRIHMYNNGDWCY-UHFFFAOYSA-N 435.476 4.836 0 40 IJAB Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(C(=O)O)cc1 3318366 COZVRAPKUWWIJA-UHFFFAOYSA-N 441.516 4.988 0 40 IJAB CCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)NN1[C@H](C)CCC[C@H]1C 3360955 SGQLZFWCKNLAMM-WOJBJXKFSA-N 439.625 4.735 0 40 IJAB CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21 9165923 GLWPCSNEPDZEEB-UHFFFAOYSA-N 436.533 4.536 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cccc(C)c1C)S2 9197911 QNHAJNSSNDNKCK-RBUKOAKNSA-N 427.961 4.509 0 40 IJAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCc3cc(=O)n4ccsc4n3)c2c1 9389560 SPGRWINOSYICLG-UHFFFAOYSA-N 427.485 4.637 0 40 IJAB O=C(NCCc1ccc2c(c1)OCCO2)c1oc2ccccc2c1COc1ccccc1 9462784 KTPQLIPTHMTFCY-UHFFFAOYSA-N 429.472 4.756 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4n3C)[C@H](c3ccco3)C2)cc1 9466947 SGPDOPVMXQQJPP-NRFANRHFSA-N 446.532 4.645 0 40 IJAB COCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2ccccc21 9491847 AMFYCWGKRMUTQM-UHFFFAOYSA-N 438.578 4.845 0 40 IJAB CCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(F)c21 9511346 HQQUGTRGEHYEIQ-SILNSSARSA-N 433.313 4.514 0 40 IJAB Cc1oc2cc(OCC(=O)N(C)Cc3ccccc3)ccc2c(=O)c1Oc1ccccc1 9547242 IORRLHAOSJBCNK-UHFFFAOYSA-N 429.472 4.931 0 40 IJAB C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 9592137 IZQGMBFTFRDAPP-MRXNPFEDSA-N 443.528 4.823 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nnc1-c1ccoc1C 9609652 KTYILBMGCSHVRN-UHFFFAOYSA-N 425.514 4.545 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2-c2ccc(C)cc2)cc1 9633362 WLVXPGACRFKVRF-UHFFFAOYSA-N 436.581 4.792 0 40 IJAB CCOc1ccc(-c2nnc(SCC(=O)c3cc(C)n([C@H](C)COC)c3C)o2)cc1 9644185 LSFSKPAJJVOEQP-OAHLLOKOSA-N 429.542 4.736 0 40 IJAB O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)Nc1ccc(C(F)(F)F)cc1 9785159 NQTOAQOAKHGMPA-UHFFFAOYSA-N 426.464 4.797 0 40 IJAB Cc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccc(C(F)(F)F)cc4)n3n2)cc1 9829097 MLLVZFZICBBSJU-UHFFFAOYSA-N 443.454 4.849 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCN(CC(C)(C)CN4CCCC4)C3)cc2n1 12220430 QZBNIVWHHQAKCO-QGZVFWFLSA-N 437.554 4.783 0 40 IJAB Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 12783075 UTPDOCNWSNBGQS-UHFFFAOYSA-N 432.307 4.813 0 40 IJAB COCCCn1c(S[C@@H](C)c2nc(C(C)(C)C)no2)nc2cc(Cl)ccc2c1=O 12977058 KSWIXLXSQNDORO-LBPRGKRZSA-N 436.965 4.620 0 40 IJAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N2CCC(c3nc4ccccc4s3)CC2)C1 13013438 SZRKVUVYKKGOCW-QGZVFWFLSA-N 439.606 4.616 0 40 IJAB Cc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2s1 13367888 NPGYAINAUVMSMU-UHFFFAOYSA-N 448.548 4.588 0 40 IJAB CC(C)NC(=O)c1ccccc1NC(=O)COc1ccc(C(C)C)cc1Br 13683871 UMKMEFMEKRHRBU-UHFFFAOYSA-N 433.346 4.728 0 40 IJAB COc1ccc(CCc2nnc3sc(COc4cccc5ccccc45)nn23)cc1OC 13722577 ZYZCWQCIDCVOMM-UHFFFAOYSA-N 446.532 4.720 0 40 IJAB CCCCOc1ccccc1C(NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1 15188526 FIPVOKDFOUHDOC-UHFFFAOYSA-N 430.548 4.582 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)cc1 15838628 LNKLVLPLMLVBLR-UHFFFAOYSA-N 428.282 4.944 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(C)C 16780596 QVHGCMMWDXFSMV-UHFFFAOYSA-N 445.322 4.614 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1 17098419 GPGRTPFPNJMLPU-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 17099348 AGDMMRFVHFLIQR-CYBMUJFWSA-N 434.989 4.977 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)cc1 17100672 JFJDCVHGNBGIGY-UHFFFAOYSA-N 436.581 4.923 0 40 IJAB CCN(CC)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@H]2CC=CCC2)C1 19526166 MWZHZYKFEHCXQY-NEKDWFFYSA-N 445.607 4.735 0 40 IJAB Cc1n[nH]c(C)c1CC(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19578707 RDPQDVBJAFWYOL-AWEZNQCLSA-N 449.502 4.513 0 40 IJAB COCC(=O)N1CCc2sccc2[C@@H]1c1ccc(NCc2ccc(F)cc2F)cc1 19592936 BUXCNXZQUSGDKH-QHCPKHFHSA-N 428.504 4.759 0 40 IJAB Cc1cc(Cc2ccc(Cl)cc2)cc(C2CCN(C(=O)c3cn4cccnc4n3)CC2)n1 19691858 BDQUTJOPOXXURS-UHFFFAOYSA-N 445.954 4.697 0 40 IJAB Cc1nc2c(C)cccn2c1C(=O)N1CC[C@@H](c2cc(COc3ccccc3Cl)[nH]n2)C1 19704297 BPEQUMFILFCRAG-QGZVFWFLSA-N 449.942 4.536 0 40 IJAB COc1ccccc1OCc1nnc(SCc2nnc(-c3ccccc3Cl)o2)o1 19928559 YNPFUVYCOLHCQU-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(C)c(Cl)c1 20063081 CGZRTYDUOCMLQE-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB CCCOc1cccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 20412537 VYDCEGQRTGUOIC-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB COc1ccc2cc(CN(C)C(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)ccc2c1 21934260 CVIBCIJKSMXJOM-QHCPKHFHSA-N 438.955 4.915 0 40 IJAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2ccc3c4c(cccc24)CC3)s1 22004384 YBMJFAJHAUWPIU-UHFFFAOYSA-N 435.545 4.702 0 40 IJAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)NCc1coc(-c2cccs2)n1 22191171 UEWUSUMVSOMLJR-UHFFFAOYSA-N 444.516 4.648 0 40 IJAB Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2N2CCOCC2)cc1 24756006 HYTIXUUBJUEXBP-UHFFFAOYSA-N 434.487 4.723 0 40 IJAB O=C(CCc1nc(-c2ccccc2)no1)N(Cc1cccc(Br)c1)C1CC1 25090130 VOJKOWNYEDZQDW-UHFFFAOYSA-N 426.314 4.623 0 40 IJAB Cc1cccc2nc(COC(=O)c3ccccc3Cc3nc4ccccc4s3)cc(=O)n12 25131841 MDSDNEXWLOYMHI-UHFFFAOYSA-N 441.512 4.560 0 40 IJAB CCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)cc1 27937279 IOCPWECPQRNHIR-UHFFFAOYSA-N 432.240 4.579 0 40 IJAB CCc1ccc(Nc2nnc(SCc3ccc(Br)cc3)n(C)c2=O)cc1 28538414 DFBXNTSSOZBREB-UHFFFAOYSA-N 431.359 4.536 0 40 IJAB CCOc1ccc(C(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)cc1OCC 28574396 KCYPIGRDVAGDOK-UHFFFAOYSA-N 433.430 5.000 0 40 IJAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)Nc2ccccc2Oc2ccc(C)cc2)cc1 31295657 JETJVTRERVGKEK-FOCLMDBBSA-N 436.533 4.625 0 40 IJAB O=C1Nc2cccc(Cl)c2[C@@]12CC(O)=Nc1c2cnn1-c1ccc(C(F)(F)F)cc1 32089563 ZRMSAMFWKNQTIK-IBGZPJMESA-N 432.789 4.774 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)OCc2ccc(OC)c(F)c2)[C@H]1c1ccc(OC)cc1 32719123 ZPFVEQPVEBPTBC-GBXCKJPGSA-N 443.515 4.666 0 40 IJAB COC(=O)c1ccc([C@@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 40485608 JINCLAROTAFNQE-HSZRJFAPSA-N 429.472 4.535 0 40 IJAB Cc1nnc2c(S(=O)(=O)N(Cc3ccc(F)cc3)c3ccc(C(C)C)cc3)cccn12 49405177 IQIVKOXSRYPJFC-UHFFFAOYSA-N 438.528 4.696 0 40 IJAB CCc1ccc(NC(=O)CSC2=NN(CC)CC(Oc3ccc(Cl)cc3)=N2)cc1 57401799 QZCMRBIKQYGKSM-UHFFFAOYSA-N 430.961 4.658 0 40 IJAB O=C1N=C(O)C(=C2C=C(c3ccccc3)N(CCc3ccccc3)C3=C2CCCC3)C(=O)N1 57478247 UYVVVJCXVOZYBL-UHFFFAOYSA-N 439.515 4.917 0 40 IJAB CN(CCOc1ccccc1)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1 58161210 PUEJSSMOZVDLND-UHFFFAOYSA-N 425.941 4.816 0 40 IJAB CO[C@@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 70664908 RNNKNCIBOJGMFI-MXPABRNTSA-N 432.645 4.765 0 40 IJAB biogenic Cc1cccc(N2CCN(C(=O)c3sc(Nc4ccc(Cl)cn4)nc3C)CC2)c1 71326436 KZSWVXSJZFFUOI-UHFFFAOYSA-N 427.961 4.514 0 40 IJAB COc1cccc(CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 71327606 SSOAYBFPGVAZFH-UHFFFAOYSA-N 438.530 4.536 0 40 IJAB COc1ccccc1[C@H]1C[C@@H]1C(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1 78729633 FRBXVHPTVVPPBX-RPWUZVMVSA-N 444.531 4.513 0 40 IJAB Cc1ncc(CN(C)Cc2ccccc2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95474834 UOEMZCVFJJRHPS-UHFFFAOYSA-N 428.488 4.770 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1 98211509 UHYQMALRUONQAG-UHFFFAOYSA-N 436.855 4.534 0 40 IJAB Cc1cccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 101095690 MYHMNMCNLRAFQV-MTPGRUBUSA-N 427.932 4.719 0 40 IJAB O=C(c1ccc(-c2ccsc2)cc1)N1CCC[C@H](S(=O)(=O)c2ccc(F)cc2)C1 211105491 XNPGRWCQDYERNJ-NRFANRHFSA-N 429.538 4.633 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 223809289 AIPWSKKKZZNEPE-NRFANRHFSA-N 434.939 4.582 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC2CCCC2)cc1 224397166 WCARNEHYELRGDU-DEOSSOPVSA-N 440.559 4.633 0 40 IJAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1OCC 224534755 YIGJRYLRDGZDKI-MRXNPFEDSA-N 429.538 4.685 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccccc1 224627544 GEKQERFHDPINCJ-RUZDIDTESA-N 436.596 4.754 0 40 IJAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)c1 224834958 ARYXUBDYWGGVFS-VXKWHMMOSA-N 436.581 4.832 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 224848621 MHUGFRFOWUGMJS-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2n1Cc1ccc(Cl)cc1 225785377 SREJGQPMYDFOOR-UHFFFAOYSA-N 448.928 4.705 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C[C@H]2C=CCC2)CC1 257341662 ZLIGHDJJZZCJQV-QFIPXVFZSA-N 430.592 4.949 0 40 IJAB C[C@@H]1CN(C(=O)c2cccc(F)c2F)c2ccccc2N1C(=O)c1cccc(F)c1F 537454756 UQDBEKJQZFHTNX-CYBMUJFWSA-N 428.385 4.939 0 40 IJAB Cc1c(NC(=O)Cc2ccc(C(F)(F)F)cc2)nnn1Cc1ccc(C(F)(F)F)cc1 549125341 OOCUJYDNODXQGH-UHFFFAOYSA-N 442.363 4.854 0 40 IJAB C[C@@H](NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1nc2ccccc2[nH]1 597332506 FUIAEMSCPMLQAS-CYBMUJFWSA-N 434.887 4.746 0 40 IJAB Cc1nnc(NC(=O)CC2(N3Cc4ccccc4C3=O)CCC(C(C)(C)C)CC2)s1 1565524951 ZIVVZTKVPVLSBZ-UHFFFAOYSA-N 426.586 4.806 0 40 IJAB COc1ccc(C(=O)c2sc3nc(C)c(C(=O)Nc4ccccc4)c(C)c3c2N)cc1 706731 GEUKAFDVCNAVCW-UHFFFAOYSA-N 431.517 4.987 0 40 IJAB O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1cccnc1 848964 FEHQFTFMZNONTO-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB Cc1cc(Br)ccc1NCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 1206266 MGLXXPNFTJFQDE-IUXPMGMMSA-N 447.310 4.592 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3Cl)cc2c1 1353065 ZUFSWQOHJBBRKW-SFHVURJKSA-N 425.916 4.703 0 40 IJAB Cc1ccc2cc(CN(Cc3cccs3)C(=O)NC3CCCCC3)c3nnnn3c2c1 1367352 IERZDNPAHYFVEB-UHFFFAOYSA-N 434.569 4.692 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)Nc1ccccc1 1441869 LPPRANJUKTWKSV-NIJXNBFTSA-N 431.875 4.871 0 40 IJAB Cc1ccc(C)c(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)c1 2070429 HYHXULGATFPAAU-PXNMLYILSA-N 437.664 4.906 0 40 IJAB CCC(CC)COC(=O)c1c(N)n(-c2ccc(C(C)=O)cc2)c2nc3ccccc3nc12 2335264 HYNGKFDWUNUSDZ-UHFFFAOYSA-N 430.508 4.952 0 40 IJAB COc1ccc(-n2c(S[C@H]3CCCCC3=O)nc3sc4c(c3c2=O)CCCC4)cc1 3290421 HWPRBFCXODLCLP-IBGZPJMESA-N 440.590 4.938 0 40 IJAB O=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(c2ccccc2)CC1 4106479 NUOAYSAMXPLAEK-UHFFFAOYSA-N 427.426 4.855 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)o1 4313088 SNBPXMMMSKYCPX-KSSFIOAISA-N 448.589 4.975 0 40 IJAB O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCCCC1)c1ccccc1 7017413 QNWULPADUFTVIW-SILNSSARSA-N 427.342 4.623 0 40 IJAB O=C(Nc1ccc(I)cc1)[C@@]1(c2ccccc2)CC1(Cl)Cl 8826717 BOOFHSRUCMARIH-HNNXBMFYSA-N 432.088 4.745 0 40 IJAB C[C@H]1CCCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)C1 8993920 KOIFBLQQETVMHV-HNNXBMFYSA-N 445.654 4.803 0 40 IJAB Cc1ccccc1-c1nnc(SCC(=O)N[C@H](C)c2ccccc2Br)n1C 9058074 IYUIFUOAVJHHFU-CQSZACIVSA-N 445.386 4.523 0 40 IJAB CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1ccc(OCC)c(OCC)c1 9184757 ZQJUZISSBBDYPO-XMMPIXPASA-N 435.524 4.843 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@@H](c2ccc(F)cc2)N(Cc2cccnc2)C3=O)c1 9243085 BLSYMMLSMSLWTG-HSZRJFAPSA-N 428.467 4.679 0 40 IJAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(F)cc2)cc1 9243694 KHEFPWFHLNTGCL-RUZDIDTESA-N 443.478 4.718 0 40 IJAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N[C@H]1CCCc2ccccc21 9365986 KFTYQZHKQZQLEO-YWZLYKJASA-N 438.622 4.940 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(c3ccc(C)cc3C)S(=O)(=O)c3ccccc3)cc2c1 9431094 ZYDBOKGTHBHGGD-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB Cc1cccc(-c2nc3c(c(SCC(=O)NCCc4ccccc4)n2)COC(C)(C)C3)c1 9450335 UTKUPKOEQJGLNO-UHFFFAOYSA-N 447.604 4.754 0 40 IJAB Clc1ccc(-c2csc3ncnc(NCc4ccc(N5CCOCC5)nc4)c23)cc1 9498542 OWMPJZAZMZBFLL-UHFFFAOYSA-N 437.956 4.855 0 40 IJAB Cc1c(Cl)ccc2sc(N(C[C@@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522600 MPRCYLLFZOLHME-HNNXBMFYSA-N 444.940 4.742 0 40 IJAB COc1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1 9540059 HDINZTUWHXVVKW-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1c[nH]c2ccccc12 9562233 NHSCIDFWDPYBHE-UHFFFAOYSA-N 425.517 4.845 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3cc(C(C)C)nc4c3cnn4C(C)C)cc2)CC1 9643031 IQSRRPWGWMJWPI-UHFFFAOYSA-N 434.588 4.530 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1[C@H](C)C(=O)NCCc1ccccc1 9667325 KNRVACOFAWUZLC-NIYFSFCBSA-N 437.543 4.769 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)n(-c2ccccc2)n1 9724333 RRGJOVFMISHWTE-UHFFFAOYSA-N 436.566 4.566 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1C1CC1 9951986 ZXICKWSSRHKRFN-HZPDHXFCSA-N 426.611 4.960 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)COc2ccc(C(C)=O)cc2OC)cc1 9996039 GNRDKBUVXUCOLG-UHFFFAOYSA-N 425.506 4.580 0 40 IJAB CC[C@H](Oc1cccc(OC)c1)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241748 WLVUZFCQZRQMRA-GOTSBHOMSA-N 446.551 4.535 0 40 IJAB Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1 12477654 XRKOUHAPLYUSKU-XMMPIXPASA-N 435.593 4.853 0 40 IJAB COc1ccc(COC[C@H](O)Cn2c([C@H](C)Oc3ccccc3)nc3ccccc32)cc1 12506871 PPKDLALMYMYESJ-PZJWPPBQSA-N 432.520 4.763 0 40 IJAB CC(C)[C@@H](NCC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCCO2 12555917 PTJANPMZCMJANP-AREMUKBSSA-N 437.584 4.764 0 40 IJAB C[C@@H](NC(=O)COC(=O)CCCc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2 12566493 KECORSVFEOFXKK-ASXFNGKXSA-N 440.609 4.883 0 40 IJAB COc1cc(CC(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)cc(OC)c1OC 12751058 LZZVCNAJAHRQBW-QYVVGCJJSA-N 443.543 4.668 0 40 IJAB C[C@@H](Sc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)C(=O)N1CCCc2ccccc21 13003833 IOFGOKGLRLPNLM-HUUCEWRRSA-N 427.501 4.809 0 40 IJAB COc1cc(NC(=O)COc2ncnc3scc(-c4ccc(C)cc4)c23)cc(OC)c1 13141011 XUIKLVCTEUDFFI-UHFFFAOYSA-N 435.505 4.701 0 40 IJAB COc1cc2c(c3oc(=O)c(CCC(=O)Nc4nc(C)cs4)c(C)c13)CCC(C)(C)O2 13569111 VJKSBPXTLGZOSI-UHFFFAOYSA-N 442.537 4.550 0 40 IJAB biogenic COCCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccs1 13721832 CTBLTUGLMHXDAU-UHFFFAOYSA-N 446.594 4.596 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN32)c(C(=O)O)c1OC 13810418 GDDGMYWOJBGGIB-NTKDMRAZSA-N 448.450 4.783 0 40 IJAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5cccc(C)c5C)c4ncn3n2)cc1OC 15842319 SPHUVBCWAAVPFY-UHFFFAOYSA-N 427.508 4.986 0 40 IJAB COc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cc1OC 16959832 DPCPNSDWBDSNIL-UHFFFAOYSA-N 436.533 4.540 0 40 IJAB CCOc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 18180989 BVWGGNMNALAHCY-ZRBLBEILSA-N 448.906 4.790 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1 19134228 XDGOBDPJTWMRQR-OAHLLOKOSA-N 447.457 4.684 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cc(C(C)C)n[nH]4)CC3)noc2n1 19522070 SLECUKPXUGYGNB-UHFFFAOYSA-N 435.450 4.670 0 40 IJAB COCCOc1ccc(C(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1 19593655 SCNRJPMBZYFHNR-MRXNPFEDSA-N 447.457 4.627 0 40 IJAB COc1ccc(-n2ccc3c(cnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)c(OC)c1 19821281 HMWGWNKCBABIHW-UHFFFAOYSA-N 446.894 4.679 0 40 IJAB COc1ccc(CCN2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1OC 19882541 MONOYLRKXCTXDY-UHFFFAOYSA-N 443.499 4.872 0 40 IJAB biogenic Cc1nn2c(nnc3c(=O)n(-c4ccc(Cl)cc4Cl)ccc32)c1-c1ccc(F)cc1 19962715 VEURRGFVPCJGFE-UHFFFAOYSA-N 440.265 4.850 0 40 IJAB COc1ccccc1CN(C)C(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 20460519 YLNCZHAVVXQVDP-AREMUKBSSA-N 446.572 4.742 0 40 IJAB CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 20488487 RFBMBJUXTCQABB-FQEVSTJZSA-N 434.989 4.642 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc(OCC)c1 20802823 RKJDBUKKAVCXMX-PKTZIBPZSA-N 449.551 4.596 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 21121551 BYQPJCOOTSATNZ-LSDHHAIUSA-N 433.426 4.717 0 40 IJAB CSc1cccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)c1 21156878 XXWWLJFAQBYDIF-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB COc1ccc(OC)c(CNC(=O)c2[nH]c3ccccc3c2NC(=O)c2cccc(C)c2)c1 21362358 LTEGRYLGSKHIAB-UHFFFAOYSA-N 443.503 4.676 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2C)cc1 22277418 BGKOBPJKZQGIAI-UHFFFAOYSA-N 434.989 4.601 0 40 IJAB O=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1CCN(Cc2cccs2)CC1 23735261 YEHMAMCHDKYZQR-UHFFFAOYSA-N 448.617 4.875 0 40 IJAB C[C@@H](Sc1nc2ccsc2c(=O)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 26104713 PRXCKVHWFPXSMO-MRVPVSSYSA-N 447.891 4.787 0 40 IJAB CCN(C(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl)c1ccc(F)cc1 26603923 MJAWUMMPZTUHKG-LJQANCHMSA-N 438.330 4.589 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107060 MMPBRJGSCDENJM-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(C2CCCCC2)cc1 32675694 KFBFAOQQUBBRNF-UHFFFAOYSA-N 449.551 4.650 0 40 IJAB CS(=O)(=O)Nc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1Cl 32787157 RQHGMFWFDVLQGV-UHFFFAOYSA-N 428.897 4.588 0 40 IJAB CCOc1ccccc1NC(=O)CSc1ncnc2c(-c3ccc(OC)cc3)c[nH]c12 33169965 QDMLLBRAMWHDAJ-UHFFFAOYSA-N 434.521 4.763 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1ccc(F)cc1F 33667237 SQPVCVPCNBLBME-MKMNVTDBSA-N 443.258 4.947 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2ccccc2)o1 35127147 BNAUJXJKHCJPRR-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1sc2nc3cc4c(cc3cc2c1N)OCO4 35313042 JSAUBOLJQNZAJW-LLVKDONJSA-N 435.480 4.881 0 40 IJAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)NC[C@H](C)CN1CCCCC1 40157748 XZVWRBYCOUTNIE-HNNXBMFYSA-N 434.005 4.814 0 40 IJAB Cc1cc(N)cc(C)c1NC(=O)COc1c(C)cc(Br)cc1Br 45890363 GVNMKFQCHREYDO-UHFFFAOYSA-N 442.151 4.737 0 40 IJAB CSc1cccc(NC(=O)Cn2c3c(c(=O)n2-c2ccccc2)Cc2ccccc2O3)c1 45994554 JWEHDMQIPPZBFK-UHFFFAOYSA-N 443.528 4.696 0 40 IJAB CCOc1ccc([C@H](C)NCC(=O)N(Cc2ccccc2)Cc2ccco2)cc1OCC 49597295 IMMDWGAESVHOBU-FQEVSTJZSA-N 436.552 4.957 0 40 IJAB Nc1c(Cl)cc(NC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1Cl 65497734 ZQWNTTAAOLRDDB-GOSISDBHSA-N 432.273 4.969 0 40 IJAB Cc1nc([C@@H]2CCCN(C3CCCC3)C2)nc2c1CCC(=O)N2CCc1ccc(F)cc1 72380025 BPEVYGNUUVTJCB-HXUWFJFHSA-N 436.575 4.568 0 40 IJAB CC(C)(C)OC(=O)Nc1cc(-c2c[nH]nc2C2CCN(C(=O)OC(C)(C)C)CC2)ccn1 72382172 LNYNDHDDPOYHIQ-UHFFFAOYSA-N 443.548 4.933 0 40 IJAB COc1ccc(C2(CNC(=O)CCn3ccc4ccc(Cl)cc43)CCOCC2)cc1 72402497 DYWFULYKJVYSNS-UHFFFAOYSA-N 426.944 4.558 0 40 IJAB C[C@H]1CN(C(=O)c2cc(-c3csc(Cc4ccccc4)n3)n3ccccc23)C[C@H](C)O1 96154873 LCRDNAZUFNLXOR-ROUUACIJSA-N 431.561 4.903 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1cn(C(C)C)c(=O)c2ccccc12 96222224 VDJOTUKWDUQWPK-HSZRJFAPSA-N 429.520 4.880 0 40 IJAB biogenic COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(C)cc1 105001222 KUFWGDVRKVJAJT-STZFKDTASA-N 436.577 4.973 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1 216585745 PPMQZFZNKBJICO-FGCOXFRFSA-N 443.547 4.702 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 223024781 FOZUAHXPTNTHEV-DNQXCXABSA-N 428.561 4.644 0 40 IJAB COc1ccc(CCNC(=O)c2ccc3c(c2)CCCN3C(=O)c2cccc(C)c2)cc1 223082341 QKZFNNMTNVQGEB-UHFFFAOYSA-N 428.532 4.569 0 40 IJAB CSc1cccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)c2ccccc2)c1 223268048 DXUPHXKLOKJKTD-INIZCTEOSA-N 438.574 4.801 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 223785332 UAIYTPIBBCUGIR-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 223959815 LGNMHBMMIVUJDU-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 225022386 XSSOLRTVVMXDHF-BJKOFHAPSA-N 431.609 4.853 0 40 IJAB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCOCC2)cc1 225696482 DDQHKJXKGBPNTK-UHFFFAOYSA-N 434.621 4.594 0 40 IJAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S1 408805250 FJIYQQBRDYGXGB-UHFFFAOYSA-N 440.328 4.782 0 40 IJAB CCc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409006879 RPDOZFIODXVAGI-UHFFFAOYSA-N 436.577 4.695 0 40 IJAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 409163756 XKRUGYXWHSCVIT-WQRHYEAKSA-N 430.913 4.804 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409202266 QWMXRXSNFBINJT-UDWIEESQSA-N 425.506 4.501 0 40 IJAB CN(C)c1cccc([C@@H]2CCCN2C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)c1 605192024 LSZNPLDBDUJYDT-NRFANRHFSA-N 426.948 4.902 0 40 IJAB Cc1ccccc1CC(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643564563 SQEQJTSTIPIYKC-QHCPKHFHSA-N 436.596 4.726 0 40 IJAB CC(=O)N1CC(C(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)C1 643569004 INSKZXGMUVQXKX-UHFFFAOYSA-N 447.623 4.854 0 40 IJAB CN1CCCCCCCN(C(=O)c2ccccn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584012 HSTLWSHMOROTGJ-NOZRDPDXSA-N 449.595 4.950 0 40 IJAB CNC(=O)C1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CCC3)CC1 656183773 XRPBDGALFYCZDB-UZYVYHOESA-N 439.559 4.710 0 40 IJAB C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Cc1nnc(O)c2ccccc12 1280173257 ZKAMZTGTUYFTOQ-JOCHJYFZSA-N 429.442 4.521 0 40 IJAB O=S(=O)(c1cccc2ccccc12)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 1359691 WVSLRJGMKFRNJQ-GOSISDBHSA-N 437.496 4.597 0 40 IJAB CCOc1ccc(CN2CCN(c3ncnc4c(-c5ccc(C)cc5)nsc34)CC2)cc1 1370735 ATDOTLCFGFTICG-UHFFFAOYSA-N 445.592 4.783 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1 1965137 NGQPILNEGZNODF-UHFFFAOYSA-N 448.935 4.951 0 40 IJAB Cc1ccc(NC(=O)[C@H]2C(=O)N(Cc3ccccc3)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1 2137465 JKISLDIHZYPIGE-WFIHMLKPSA-N 426.516 4.875 0 40 IJAB biogenic O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nc(-c3cccc(Cl)c3)nn12 2383983 YCDFLDUFSADXTD-BKUYFWCQSA-N 445.931 4.598 0 40 IJAB O=C(c1ccc(COc2ccc(I)cc2)cc1)N1CCCCCC1 2753797 TZTIXYYCXMGBOP-UHFFFAOYSA-N 435.305 4.886 0 40 IJAB COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@H]3CCCCN13)OC(=O)/C=C\c1ccc(O)c-2c1 5371559 WCZWUYYJZVBKDZ-VMSBZHFZSA-N 435.520 4.704 0 40 IJAB biogenic,in-vitro O=C(/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCCCC1 6144247 PKUSHCGAMZBNHI-FMIVXFBMSA-N 438.471 4.532 0 40 IJAB COCCCN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(OC)ccc2OC)cs1 6904363 ARYNPNUWZBSLPN-UHFFFAOYSA-N 430.501 4.650 0 40 IJAB COc1ccc(-n2c(-c3cccc(F)c3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1 8595155 ZRVMKTPFPIKCBO-UHFFFAOYSA-N 426.451 4.695 0 40 IJAB Cc1ccc(F)cc1NC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 8735295 TXXYWCYGQQDFRC-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 9216068 SMQPALBQOAGWGP-VXNXHJTFSA-N 428.488 4.527 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 9260601 RPMDABAOLWXHME-YBFXNURJSA-N 436.851 4.700 0 40 IJAB COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)/C=C/c2ccc(Cl)cc2)cc1 9288801 MMTHQMMIPTYXNT-MDWZMJQESA-N 445.910 4.968 0 40 IJAB CCOc1ccccc1[C@H]1Oc2ccc(C)cc2C2=C1[C@@H](c1cccnc1)N1NC=NC1=N2 9309778 YVPGWSJMYWZOBR-JWQCQUIFSA-N 437.503 4.593 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1ccccc1Cc1ccccc1 9336626 CKWMVUCQSHDBMB-UHFFFAOYSA-N 441.560 4.997 0 40 IJAB Cc1ccc(-c2csc3nc(CSc4nnc5n4CCCCC5)[nH]c(=O)c23)s1 9711967 NEOAQELAVLGAQG-UHFFFAOYSA-N 429.596 4.632 0 40 IJAB C[C@@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1Br 9747837 RYDHKRHJXZOYFS-OAHLLOKOSA-N 430.346 4.570 0 40 IJAB COc1cccc(C(=O)n2nc(NCc3ccc(C)cc3)nc2NCc2ccc(C)cc2)c1 9907547 CCZMQYBXYZGLLQ-UHFFFAOYSA-N 441.535 4.816 0 40 IJAB CN(CCCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1ccccc1 12539709 LGSZEUPDLGSGJV-UHFFFAOYSA-N 438.597 4.769 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 12550172 RCSVQCSCHSUYGX-FZKQIMNGSA-N 448.748 4.509 0 40 IJAB C[C@H](NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C12CC3CC(CC(C3)C1)C2 12566987 ZWAQPJDFBGXCCR-BBXRDKHSSA-N 444.575 4.937 0 40 IJAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCS[C@H]1c1ccccc1F 12568033 MZJKOLBERRIXIO-NRFANRHFSA-N 440.569 4.650 0 40 IJAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1 12629038 ROEOKQZUJYQXEK-UHFFFAOYSA-N 438.940 4.742 0 40 IJAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccc(Br)cc2)CC1 12629587 CPYFXHKYIYTWDR-UHFFFAOYSA-N 440.385 4.501 0 40 IJAB O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1sc2ccccc2c1Cl 12798566 NJMKNTXCPAXGGT-UHFFFAOYSA-N 448.997 4.659 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)c3ccc(NC(=O)c4ccccc4)cc3)n2)cc1 12915398 KLDWMBGQEIWOQJ-UHFFFAOYSA-N 444.516 4.708 0 40 IJAB CCOc1ccc(/C=C2/C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc32)cc1 13150298 RLUKKYGXEGTIGQ-FYJGNVAPSA-N 438.480 4.518 0 40 IJAB CCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635382 XJSQMGKKNBIDLR-MHZLTWQESA-N 442.563 4.678 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 13998036 RHLHWKICKQVAQZ-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CCC[C@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1 14182153 IRINFKYLFNVMQK-KRWDZBQOSA-N 441.622 4.754 0 40 IJAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-c1nc2ccccc2s1 16048028 NPOACQAPHCURSG-UHFFFAOYSA-N 426.494 4.515 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 18017321 FOBFZQNKXJREPX-SFHVURJKSA-N 444.560 4.688 0 40 IJAB COc1ccc(CN2CCc3c(nc(-c4ccccn4)nc3NC/C=C(/C)Cl)C2)cc1 19014327 QHHOFGDGVWYGDZ-YVLHZVERSA-N 435.959 4.660 0 40 IJAB Cc1ccccc1CC(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 19237051 TVJKMUREYSHFSH-HSALFYBXSA-N 444.570 4.961 0 40 IJAB Cc1cc(C)c2c(CC(=O)N3CCO[C@@H](c4nc(-c5ccccc5C)no4)C3)coc2c1 19237502 CMVBVAGXIMKABE-OAQYLSRUSA-N 431.492 4.551 0 40 IJAB OC1(c2cccnc2)[C@H]2CCC[C@@H]1CN(Cc1ccc(OCc3ccccc3F)cc1)C2 19349605 IIXDYSLRWDMYSA-VKSRLUHHSA-N 432.539 4.919 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccncc2)C1 19447296 RLVDTTWZSRRDBL-SANMLTNESA-N 447.604 4.657 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)ncc1C(=O)NCc1ccccc1 19766292 JSZHECSVDPHJOF-QHCPKHFHSA-N 439.563 4.576 0 40 IJAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl 20725355 FGGVUWBVDCCVCH-LJQANCHMSA-N 445.306 4.683 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 22397919 PXTSBILYMVSZPM-QGZVFWFLSA-N 446.569 4.577 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 22503669 SCTXCAOXVQIEGO-UHFFFAOYSA-N 425.485 4.611 0 40 IJAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 22518204 XUCDYFPMIKGKEB-FQEVSTJZSA-N 434.989 4.786 0 40 IJAB CCc1ccc(Nc2nnc(SC[C@@H]3CN(Cc4ccccc4)CCO3)s2)cc1 23486516 LAQNFVPSPBDQBH-FQEVSTJZSA-N 426.611 4.837 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 24606068 ITMWXMYSWMPRDF-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB COC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)c(Br)c1 24759397 FGDNZTIPKIISGE-SNVBAGLBSA-N 446.219 4.661 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCc3sccc3[C@H]2c2ccccc2)C1 25901552 JNHBEANJALOXAM-GBXCKJPGSA-N 448.563 4.914 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2)cc1 27752491 JJOKNDDVRPVXNM-UHFFFAOYSA-N 445.548 4.767 0 40 IJAB O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 27755624 RZPSHPQYMZMWHA-LBPRGKRZSA-N 444.361 4.631 0 40 IJAB O=C(c1cc2c(nc3sccn32)s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 29797885 UADFMOPNQGGRNI-AWEZNQCLSA-N 425.535 4.749 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)sc2c1CCCC2 30849229 IQGVPDSAKNCDCN-ZDUSSCGKSA-N 449.594 4.940 0 40 IJAB CC(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 35239847 GUXHSSDEXOEKQB-HLIPFELVSA-N 440.849 4.567 0 40 IJAB CCc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C)cc2)cc1 35372642 UXTYHXTVWPPXRX-UHFFFAOYSA-N 434.609 4.552 0 40 IJAB Cc1ccc(CSc2nc(CC(=O)NCc3nc(-c4ccccc4)no3)cs2)cc1 36709186 LWSJBBNLMOUEIX-UHFFFAOYSA-N 436.562 4.653 0 40 IJAB Cc1nc(N2CCC(C(=O)Nc3ncccc3C)CC2)c2c3c(sc2n1)CCCCC3 40149380 LKOOECREXBBPQC-UHFFFAOYSA-N 435.597 4.827 0 40 IJAB O=c1c(-c2ccccc2)coc2cc(OCCN3CCN(c4ccccc4)CC3)ccc12 54306997 NAYORTRTVJRHFC-UHFFFAOYSA-N 426.516 4.661 0 40 IJAB biogenic O=C(Nc1nnc(C2CC2)s1)N(CCCn1ccnc1)Cc1c(F)cccc1Cl 58014707 ZOIKRKSVBLQAPY-UHFFFAOYSA-N 434.928 4.529 0 40 IJAB CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1N(C)C(=O)OCC(Cl)(Cl)Cl 65748945 CPHGBHOTGMYPHH-QAPCUYQASA-N 434.747 4.645 0 40 IJAB Cc1ccc(CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1C 67260097 SFPJHLHTUPXSBQ-UHFFFAOYSA-N 431.970 4.845 0 40 IJAB COc1ccccc1CN1CCC[C@@H]([C@H](NC(=O)c2ccccc2C)c2ccccn2)C1 72330484 GVFQLIZOLGYTFV-GJZUVCINSA-N 429.564 4.782 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)NCc3ccc(Br)cc3)[nH]n2)cc1 72331563 DBFDPZOMQDAFDH-UHFFFAOYSA-N 428.330 4.948 0 40 IJAB COc1cc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC 85411908 NGNIIZWBRXIISN-HXUWFJFHSA-N 431.558 4.984 0 40 IJAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(Sc2nncs2)cc1 95365068 AULMPJKESOGGSF-UHFFFAOYSA-N 433.942 4.685 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1NCCc1ccc(Cl)cc1)N1CCOCC1 95471171 FSKYMIBXVXHGEL-UHFFFAOYSA-N 430.335 4.669 0 40 IJAB Cc1cc(OCC(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)c2c3c(c(=O)oc2c1)CCC3 96230670 GDUSVJZVUHLULS-OAQYLSRUSA-N 442.515 4.644 0 40 IJAB Cc1ccc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4cc5cc(F)ccc5[nH]4)CC3)o2)cn1 100155929 FPFHNMLVYMWOLD-IYBDPMFKSA-N 433.487 4.764 0 40 IJAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCC[C@@H]1C(=O)Nc2ccccc21 103593256 ZRRYBCRFMGEGTQ-QDEBQFNMSA-N 448.526 4.795 0 40 IJAB Cc1cccc(CSCCNC(=O)COc2ccc(Br)cc2Cl)c1 218943386 HPRUIPPOVGZXSN-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(C)(C)C)cc1 219702347 QBWDJXSRNJJBCV-GOSISDBHSA-N 438.593 4.635 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 224077385 QUBLQTGGGORXMF-GOSISDBHSA-N 442.575 4.834 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccccc1Cl 224137752 UUGGWNFOPFYBDJ-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)c(C)c1 224241599 WFRDJSAWACSALY-IBGZPJMESA-N 430.976 4.525 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224244571 GEVHYZMRFJLGPY-GOSISDBHSA-N 433.017 4.930 0 40 IJAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCOC)c2C)cc1 224333430 PPGUSLSNTJBWOY-ZEQRLZLVSA-N 434.609 4.886 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224811983 LUHADCPGJKCEKS-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CCCc1ccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1 225198549 NGWJYEHYJFPHKR-MOHJPFBDSA-N 432.520 4.507 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 225225612 JQFYXHXYXBWPSF-NRFANRHFSA-N 433.017 4.907 0 40 IJAB Cc1cc(N2CCCC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225922361 ZXGLPSUCELUFJN-UHFFFAOYSA-N 427.961 4.785 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCCC[C@@H]3C)n2)cc1 225943142 LQTYOBBHPMEKQA-IBGZPJMESA-N 438.645 4.641 0 40 IJAB Cc1cc(Nc2ccc(F)cc2)cc([C@@H]2CCN(C(=O)c3cc4c(nc3O)CCCC4)C2)n1 257200847 AFCRJHBQHSJFAY-GOSISDBHSA-N 446.526 4.882 0 40 IJAB O=C(N1CCOC[C@H](Cc2cnc3ccccc3c2)C1)C1(c2cccc(F)c2)CCCC1 257246650 IVCNPQLPPJLDMM-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB CC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(N3CCCC3=O)cc2)C1 257282131 OSKWAGQLIJKLSW-ZDXQCDESSA-N 426.944 4.954 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCN(C(=O)c3cc4c(nc3O)CCC4)C2)n1 257322938 WICOZDYLLXPZQM-LJQANCHMSA-N 431.511 4.805 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)n1 257342211 ZNOGELHPPUTEPE-QGZVFWFLSA-N 434.874 4.725 0 40 IJAB Cc1cccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccc(Br)cc2)c1 408692746 UGPSSHSHYWYWET-UHFFFAOYSA-N 447.336 4.935 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2cccc(C)c2)cc1 409062882 CIIVABMBPXLYGQ-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB O=C(O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 409135040 QVWQYMYLPWJGIB-NVMNQCDNSA-N 426.881 4.616 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1ccc(F)cc1 409170090 SVSVMTYLFSRZDV-OVCLIPMQSA-N 425.268 4.808 0 40 IJAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 409269434 JLHZNPZAEKCNMD-UHFFFAOYSA-N 429.369 4.642 0 40 IJAB Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1C 409389655 HZZAFASRPAFBRR-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2)N1CCOCC1 643579981 MXYZRKVMUUVTEX-UHFFFAOYSA-N 448.607 4.667 0 40 IJAB O=C1O[C@]2(CCN(C(=O)C3(c4cccc(F)c4)CCCC3)C2)CN1c1cccc(Cl)c1 1848355859 NRCJLPRDPBESBT-QHCPKHFHSA-N 442.918 4.919 0 40 IJAB c1ccc2c(c1)CC(C1=N[C@@H]3c4ccccc4C[C@@H]3O1)(C1=N[C@@H]3c4ccccc4C[C@@H]3O1)C2 1911947582 SOHREFRGDMMLGD-QEGGNFSNSA-N 432.523 4.961 0 40 IJAB Cc1cccc(C)c1N(C(=O)c1csnn1)[C@H](C(=O)NC1CCCC1)c1ccccc1 801796 QXZDBLYLRCVNRU-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)c(C)c1 907342 LRLKSNLAXZEXNC-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB O=C(c1ccccc1F)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1 1377049 NVASGTBXWRWFGQ-UHFFFAOYSA-N 436.556 4.549 0 40 IJAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@@H](c2ccccc2)N3)cc1 2419505 RWTJWDGNESMYHL-GOTSBHOMSA-N 439.519 4.614 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N(C)c2ccccc2)nnc1-c1ccncc1 3341254 OWYQRRFJBMTVNV-GOSISDBHSA-N 429.549 4.781 0 40 IJAB COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccc(F)cc4)CC3)n2)c1 4734328 ZMTMRFGYZPKFDA-UHFFFAOYSA-N 432.421 4.637 0 40 IJAB O=C1C(=O)N(Cc2csc(-c3ccc(Cl)cc3)n2)C(=O)N1CCC1=CCCCC1 8943256 YKBGIGJKQLYBDP-UHFFFAOYSA-N 429.929 4.645 0 40 IJAB CC(C)(C)c1ccc(OCCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9313699 XWHLAKCKJSKIHQ-UHFFFAOYSA-N 435.568 4.650 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(c3cccc(C)c3)S(=O)(=O)c3ccc(C)cc3)cc2c1 9348012 CWPFXMKTFPBFIJ-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9366340 DXYHYWWBSRQHGX-QFIPXVFZSA-N 448.906 4.505 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3C3CC3)n2)cc1 9579244 GSRMUXPGCTVQEQ-UHFFFAOYSA-N 425.539 4.616 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]2c2ccccc2)cc1 9730168 UPJVIHGQECANOL-ILBGXUMGSA-N 432.495 4.635 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1)c1cccs1 9953038 SWNWSPOJYGCFFE-IBGZPJMESA-N 434.517 4.749 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3 10274485 SUBUPHFFKZIIDF-MRXNPFEDSA-N 447.601 4.681 0 40 IJAB CC[C@@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)cc1 10423679 HGCQGQAQDZKPNK-QGZVFWFLSA-N 429.973 4.648 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ncc(-c2ccccc2)n1C1CC1 11264748 XWRPFRHILVHGTO-MRXNPFEDSA-N 432.549 4.741 0 40 IJAB CCn1c(CN2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)nc2ccccc21 12115975 LKDGNLGYBPGYPD-UHFFFAOYSA-N 427.552 4.772 0 40 IJAB C[C@@H](Sc1nnc(Nc2ccccc2)s1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12557801 HDRWQUXCZSOOBA-CYBMUJFWSA-N 439.566 4.526 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccc(C)cc3)C(C(=O)OC(C)C)=C2C)cc1OC 12782343 ZJOUBUMVVMZZLU-JOCHJYFZSA-N 440.565 4.674 0 40 IJAB CC(C)N(C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C1CCCC1 12790260 NZLSAVHVPHCIDE-UHFFFAOYSA-N 434.989 4.958 0 40 IJAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 13098780 VHSXQDDVLOLPIU-RBUKOAKNSA-N 446.532 4.997 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCCCC4)n12)CC[C@H](C)C3 13499846 YNTUABNNPLCCJU-AWEZNQCLSA-N 443.642 4.521 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2CC)n1 13503576 BKGHWNGKLUJLNQ-UHFFFAOYSA-N 443.594 4.707 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1)S(C)(=O)=O 13671123 WIRLVTHCEORYTE-LJQANCHMSA-N 434.561 4.553 0 40 IJAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 13847354 QFAULVWRRCHHBE-XMSQKQJNSA-N 432.520 4.982 0 40 IJAB COc1cc(S(=O)(=O)Nc2ccc(Oc3cccc(C)c3)cc2)ccc1NC(C)=O 14093860 NQFPOIVDMWMIOU-UHFFFAOYSA-N 426.494 4.555 0 40 IJAB COc1cccc2c(C)nc(Nc3nc(SCc4ccc(Cl)cc4)cc(=O)[nH]3)nc12 14608238 IRGMYVOTMOOQOI-UHFFFAOYSA-N 439.928 4.719 0 40 IJAB COc1ccc(OCCSc2nc3ccccc3n2CC(=O)Nc2ccccc2)cc1 15860800 QAWQPZCOCHMRFF-UHFFFAOYSA-N 433.533 4.855 0 40 IJAB COc1cc(CN2CCC(c3nnc(-c4sccc4C)o3)CC2)cc(OC)c1OC 19238719 DJBWPISBZRHGKD-UHFFFAOYSA-N 429.542 4.512 0 40 IJAB COc1ccccc1CCN1COc2c(Cl)cc3c4c(c(=O)oc3c2C1)CCCC4 20412284 CHHAEPBWOGZFAD-UHFFFAOYSA-N 425.912 4.728 0 40 IJAB Cc1ccc(CNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 20457268 VAJWYVPMMJHFLB-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3 20865397 LRIRAWWWHQZLLY-UHFFFAOYSA-N 448.013 4.598 0 40 IJAB CCCC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)CC1 21796767 IDFRORBXVUYMJZ-UHFFFAOYSA-N 439.563 4.845 0 40 IJAB Cc1ccn2c(NC(=O)c3ccc(N4CCCC4=O)cc3)c(-c3ccc(F)cc3)nc2c1 21826389 MWJMPMNPWPZYFG-UHFFFAOYSA-N 428.467 4.828 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2cc(Cl)ccc2C)cc1 22277579 BXBTYEPLHNMDHA-UHFFFAOYSA-N 434.989 4.601 0 40 IJAB COc1ccc(NC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 23233803 NOKGVUXDRIPLRX-UHFFFAOYSA-N 437.490 4.913 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cc(-c2ccncc2)nc2ccccc12 24226471 SROQNOPNROBCEE-UHFFFAOYSA-N 433.515 4.814 0 40 IJAB COc1ccc(-c2nn3c(c2C)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)cc2Cl)cc1 32101365 QRQSHBHWJREQMO-KRWDZBQOSA-N 445.306 4.696 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(OC)cc3s2)cc1Cl 32126852 KSIPPTLTMULFCE-UHFFFAOYSA-N 442.349 4.747 0 40 IJAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(Cl)c(C)c2)c1 33473824 XQSGCUAIFSXHOC-UHFFFAOYSA-N 433.961 4.669 0 40 IJAB CCOC(=O)c1c(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCCC2 33499507 DFGBHRIROVVRJV-UHFFFAOYSA-N 434.366 4.911 0 40 IJAB CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1 35655208 URQWDJKTEBMXPT-MRXNPFEDSA-N 435.553 4.584 0 40 IJAB CN(Cc1ccccc1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)C1CCCCC1 36390808 FKCWXUXOCPKNTA-UHFFFAOYSA-N 432.568 4.649 0 40 IJAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39767774 GPSJILXKVHNSNS-UHFFFAOYSA-N 427.976 4.673 0 40 IJAB CCOc1cc(/C=C/C(=O)Nc2ccc3nc(NC(C)=O)sc3c2)cc(Cl)c1OC 40139033 BIKIEOHQNJUMRZ-VMPITWQZSA-N 445.928 4.967 0 40 IJAB Cc1cc2nc(NN)sc2c(C)c1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 45890413 BGUVCJDKLDEOIN-SNVBAGLBSA-N 425.341 4.912 0 40 IJAB O=C(C[C@H]1C(=O)OCCN1Cc1ccccc1)Nc1ccccc1Sc1ccccc1 54670575 ZZGIEZUNTCJJOU-QFIPXVFZSA-N 432.545 4.594 0 40 IJAB Cc1cc(=O)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(Nc2ccc(F)c(C)c2)n1 57507865 JTZVRIWQTZUUJX-UHFFFAOYSA-N 435.286 4.688 0 40 IJAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)O[C@@H](c1cccc(F)c1)c1ccccn1 65576657 SQTAQWDEOLNIEH-XJVZSZGSSA-N 436.527 4.576 0 40 IJAB O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1cc(C2CC2)on1 70635120 PJXGWFMTLOXVAT-UHFFFAOYSA-N 426.445 4.967 0 40 IJAB COc1ccc(CC(=O)N2CCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C2)cc1 72391988 AGAZLFADAAHTNE-UHFFFAOYSA-N 432.467 4.965 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccccc3C)no2)CCN(Cc2cccc(O)c2)CC1 72393956 KZIDXGOINVEXAQ-UHFFFAOYSA-N 434.536 4.744 0 40 IJAB Cc1cccc(N(CCC(N)=O)C(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)c1 95349128 XEGZMPZOZNHFDW-UHFFFAOYSA-N 440.503 4.598 0 40 IJAB CC(C)Oc1cccc(CN[C@H](c2cc(O)n3nc(C4CCOCC4)cc3n2)C(C)C)c1 100730063 NYAAPSFHMDVTHL-VWLOTQADSA-N 438.572 4.603 0 40 IJAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)N3CCCC3)CC2)n1 100739096 MNLIKWHFIYKJCQ-JAXLGGSGSA-N 435.616 4.536 0 40 IJAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(O)C[C@H](c3ccco3)CC2=N1 102483131 URZGKTIEKJFVGG-GYCJOSAFSA-N 426.476 4.910 0 40 IJAB Cc1ccccc1CSCCNC(=O)COc1ccc(Cl)cc1Br 218853744 QYNMLJYSVPOYGR-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1C 222636039 ADUTWJNIZVAIQO-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223139094 OBQBWLQMJGPICZ-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 223140041 HPWFFQCEJBGRCO-NRFANRHFSA-N 426.626 4.870 0 40 IJAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 223201793 PDUQHGXLLJRMBK-VWLOTQADSA-N 432.539 4.738 0 40 IJAB Cc1ccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)c(C)c1 224252558 RGZQASVKASRGHO-UHFFFAOYSA-N 434.374 4.937 0 40 IJAB COc1ccc2cc(S(=O)(=O)NCCSCc3c(F)cccc3Cl)ccc2c1 224404588 GELZTJRUZLMZRO-UHFFFAOYSA-N 439.961 4.853 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1ccc(OC)cc1 224600969 GUORMSDCENFMGW-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224946462 SHXWNLHQSHXVBW-OAQYLSRUSA-N 436.596 4.721 0 40 IJAB O=C(O)[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1 225151514 BYVFRFGABQABMQ-HSZRJFAPSA-N 436.939 4.950 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 225257146 DDKNDPBIYPQVGX-UHFFFAOYSA-N 428.579 4.604 0 40 IJAB O=C(COc1ccccc1Cl)N1CCS/C1=C/c1csc(-c2cccnc2)n1 225260784 BEYSDTGNUPQTFL-VXLYETTFSA-N 429.954 4.811 0 40 IJAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CC 225540070 UTUDJYYKNOGXKB-NRFANRHFSA-N 445.401 4.715 0 40 IJAB O=C(O)COc1ccccc1CN1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257337809 YUMSDNUGXUXPPF-LJQANCHMSA-N 440.927 4.762 0 40 IJAB Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)c1 260924264 SWGNLCPDAGBSAD-AGILITTLSA-N 432.593 4.856 0 40 IJAB Cc1c(NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc(Br)c1Cl 408645334 SENLZBYGORGACB-ZFWWWQNUSA-N 435.749 4.959 0 40 IJAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 409025576 SVJGFTAZEICHJF-UHFFFAOYSA-N 432.973 4.542 0 40 IJAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OCC 409147898 WJBANDIWUPEXBU-DEDYPNTBSA-N 447.553 4.644 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367390 WJQFXGFRUNWDAV-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB CCC(CC)NC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643576694 PRELAQYWQSKDMM-UHFFFAOYSA-N 425.573 4.934 0 40 IJAB O=C(N[C@H](C(=O)NC[C@H]1CSc2ccccc21)c1ccccc1)OCc1ccccc1 1641333653 MYFXVHPUEQMNQE-REWPJTCUSA-N 432.545 4.660 0 40 IJAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1 884215 CRYVPNMIADEVKM-MOPGFXCFSA-N 436.478 4.957 0 40 IJAB COc1cc2cc(CN(C(=O)Nc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2cc1OC 1335669 VKJCBVGZYNGVAA-UHFFFAOYSA-N 439.487 4.661 0 40 IJAB COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 2363152 CTTVQNNUWJPABR-BJKOFHAPSA-N 426.451 4.639 0 40 IJAB O=C(c1ccccc1Cl)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 2384972 ZLRFSVVXTVXQKU-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N 2397732 FYPAQGZRZPIDJL-UHFFFAOYSA-N 429.977 4.649 0 40 IJAB Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1Cl 2730763 KJHBXKFGXYHLOD-UHFFFAOYSA-N 434.356 4.695 0 40 IJAB COc1ccc(NC(=O)c2cc(Cl)cn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1 3134500 HLHFOEZMSLFWRP-UHFFFAOYSA-N 436.817 4.830 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)NC1CCCC1 3303460 OXDXLZYUWKXSIA-UHFFFAOYSA-N 448.375 4.843 0 40 IJAB CCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)s2)cc1 3405429 CDWDUXQHDPSJQC-UHFFFAOYSA-N 427.555 4.533 0 40 IJAB COc1nc2nc(S[C@@H](CC(=O)O)C(=O)c3ccc(Cl)cc3)[nH]c2c2ccccc12 8652569 FIMCGCGPBJCJMH-HNNXBMFYSA-N 441.896 4.591 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)o3)ccc21 8959074 BKTFVFUTVSVGCY-UHFFFAOYSA-N 435.318 4.702 0 40 IJAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 9227752 KOTHFKUDODPUOH-UHFFFAOYSA-N 441.315 4.571 0 40 IJAB COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccccc3F)cc2O)cc1 9346449 CUPXDNFHZWONLZ-UHFFFAOYSA-N 433.439 4.950 0 40 IJAB biogenic CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(OC)cc2)cc1 9679508 DDOYTLHGRQOAON-QHCPKHFHSA-N 443.459 4.605 0 40 IJAB Cn1ccnc1SCc1cc(=O)c(OC(=O)C2(c3ccc(Cl)cc3)CCCC2)co1 9712942 WWZOMBPEPKNXOX-UHFFFAOYSA-N 444.940 4.736 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc(-c3ccccc3)nc21 9765363 XRQOUPKXGKGATH-UHFFFAOYSA-N 439.519 4.824 0 40 IJAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC 9972980 PEGPKIDGJQCETA-NGWPFTMJSA-N 442.899 4.501 0 40 IJAB Cc1cc(C)cc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 10111965 CWKHFRYAXFJXOI-OALUTQOASA-N 430.614 4.633 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1cc(-n2c(C)nc3ccccc3c2=O)ccc1F 10186564 NWABHGREOVQNFQ-UHFFFAOYSA-N 437.858 4.748 0 40 IJAB CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCc3ccccc3C2)cc1 12341923 RMHHBDHGXGJPII-NRFANRHFSA-N 434.565 4.605 0 40 IJAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1 12351927 QHEQDNUACZLUET-RUDMXATFSA-N 425.735 4.638 0 40 IJAB C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)Nc1ccc(Br)cc1 12737235 VHJBYAAKEVQULY-LBPRGKRZSA-N 436.737 4.668 0 40 IJAB Cc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c(C)s1 13072327 ZAEAGOWLVDPPOL-UHFFFAOYSA-N 438.343 4.581 0 40 IJAB COC(=O)c1c(NC(=O)CSc2nnc(Nc3ccc(C)cc3)s2)sc(C)c1C 13142001 DABXCWRODFKNNQ-UHFFFAOYSA-N 448.595 4.786 0 40 IJAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N[C@@H](c1ccccc1)c1cccs1 13164897 BZGCKIVKAUHLJM-NLFFAJNJSA-N 434.561 4.562 0 40 IJAB COc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4ccccc4)nc32)cc1OC 13593106 OHHPXQYVEIMELP-UHFFFAOYSA-N 427.508 4.623 0 40 IJAB COC(=O)COc1ccc2oc(-c3ccc(OC)cc3)c/c(=N\c3ccc(OC)cc3)c2c1 13608055 HWUSHRBIAICTGJ-SLEBQGDGSA-N 445.471 4.901 0 40 IJAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCCc2ccccc21 13613548 OTCCLGLONKSQFJ-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(-c3ccc4ccccc4c3)nn2)CC1 13660285 ZQDJMEJZNRQECW-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CCc3nc(-c4ccccc4)no3)cc2)cc1 14198396 IMXJXWVRHBXZFR-UHFFFAOYSA-N 442.475 4.569 0 40 IJAB O=C(CN[C@H](c1ccc(Cl)cc1)C1CC1)Nc1ccccc1C(=O)NC1CCCC1 14250000 APRTVLMTJDIFTO-QHCPKHFHSA-N 425.960 4.692 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccccc2CSc2nc(C)cs2)nc1C 14865748 JCJAIQLFROWYQN-UHFFFAOYSA-N 433.580 4.938 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1 15913240 OWQVVOZOHJZMFD-INIZCTEOSA-N 443.347 4.991 0 40 IJAB COc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccc(F)cc1 16195543 NGWYPTGHDWQPMD-UHFFFAOYSA-N 431.305 4.861 0 40 IJAB O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16400835 VIFWRNGQMHAWMB-UHFFFAOYSA-N 425.120 4.801 0 40 IJAB COCCCn1c(S[C@H](C)C(=O)Nc2cccc(F)c2)nnc1-c1ccc(Cl)cc1 16735575 KEEPCGZEJSMDEY-CQSZACIVSA-N 448.951 4.893 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 16849530 XPGJHNBLNHWLIR-FQEVSTJZSA-N 442.393 4.736 0 40 IJAB CCOc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2onc(C)c2C)cc1 19532963 OKEVPWMCPHCTIB-JOCHJYFZSA-N 434.540 4.752 0 40 IJAB Cc1sc2c([C@H]3CCCN(C(=O)[C@H]4CCCO4)C3)nc(Nc3ccccc3F)n2c1C 19561712 VSQJXBVGLYFDTG-QFBILLFUSA-N 442.560 4.780 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1sccc1C 19818291 CESUZAHAVUBAQQ-OALUTQOASA-N 425.554 4.568 0 40 IJAB CC(C)c1ccccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 20063440 XBZOWZUUUOTIBQ-UHFFFAOYSA-N 432.545 4.988 0 40 IJAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccccc1I 20137879 MHQOEZWKFUNIRE-UHFFFAOYSA-N 433.245 4.604 0 40 IJAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c12 22081773 YEARGVMUHBNUHA-UHFFFAOYSA-N 446.444 4.896 0 40 IJAB Cc1sc2ncn(CCC(=O)N3CCc4sccc4[C@@H]3c3ccccc3)c(=O)c2c1C 25903215 MVDZJFRMRDGXPO-QFIPXVFZSA-N 449.601 4.701 0 40 IJAB CC(C)c1noc([C@H](C)Sc2nc3ccccc3c(=O)n2CCN(C(C)C)C(C)C)n1 27809214 MLTCJMSOXGPNJE-KRWDZBQOSA-N 443.617 4.875 0 40 IJAB CCc1ccc([C@@H](NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c2cccs2)cc1 29428838 JCNFTZZXYMXOHV-VTNVISAASA-N 436.621 4.849 0 40 IJAB COc1c(Cl)cc(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1Cl 32126776 ILWIPTIKHMQKMW-UHFFFAOYSA-N 438.336 4.701 0 40 IJAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N(Cc1c(F)cccc1Cl)C1CC1 32880013 YSAQSNFJKJPBKF-UHFFFAOYSA-N 447.915 4.851 0 40 IJAB Cc1ccccc1C(=O)Nc1ccccc1OCc1cc(=O)n2c3c(sc2n1)CCCC3 35372097 APTRHMIPJQOFGD-UHFFFAOYSA-N 445.544 4.775 0 40 IJAB O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)Nc1ccccc1C(F)(F)F 38489756 HPCVUHDKXDCFDM-UHFFFAOYSA-N 433.839 4.543 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 39753234 ZZFDFQLCLDPMKM-UHFFFAOYSA-N 445.529 4.575 0 40 IJAB COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccccc3)s2)cc1 39773285 RDMYUIOPPNLZGW-UHFFFAOYSA-N 430.489 4.718 0 40 IJAB CCN1CCN(c2ccc(NC(=O)Cc3csc(-c4ccsc4)n3)c(C)c2)CC1 39984309 OVKJGRDJTUJKBO-UHFFFAOYSA-N 426.611 4.503 0 40 IJAB CCOc1ccc([C@H]2CCCN2CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 57315216 AUOVXLCQTAEKPX-SHQCIBLASA-N 443.547 4.800 0 40 IJAB O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccccc1C(=O)NC1CCCC1 57373576 MEJNTZFZDYADQW-UHFFFAOYSA-N 427.548 4.677 0 40 IJAB C[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 57486922 XNPXFVKIXZWZAF-ZDUSSCGKSA-N 447.308 4.508 0 40 IJAB C[C@H]1CCN(C(=O)CNc2cc3c(cc2Br)OCCO3)c2ccccc2S1 57891844 NFOXSIWONYLAJJ-ZDUSSCGKSA-N 449.370 4.550 0 40 IJAB CCCCn1c(SCc2nccn2CC(F)(F)F)nnc1-c1ccc(OC)cc1 58297733 WMSWUACMKCPJRB-UHFFFAOYSA-N 425.480 4.805 0 40 IJAB CCOC(=O)c1cc2cc(NC(=O)[C@H]3CCCN3C(=O)C3CCCCC3)ccc2s1 71795546 LDLBFVUWZQLSLG-GOSISDBHSA-N 428.554 4.588 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N(CCO)[C@@H]1CCc2ccccc21 79019498 RDLMCMHZNQXBFI-HXUWFJFHSA-N 433.474 4.819 0 40 IJAB O=c1c2cc(-c3ccccc3Cl)nn2ccn1Cc1ccc(Br)cc1F 90610201 MVTNDKSONXUNON-UHFFFAOYSA-N 432.680 4.766 0 40 IJAB Cc1nc(-c2ccccc2F)sc1[C@@H](C)NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)C 95399519 DLQCIRWWEBPJIP-DYVFJYSZSA-N 434.581 4.557 0 40 IJAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2ccc(Cl)cc2)Oc2ccccc2N1Cc1ccccc1 96111611 ODOOMHNVYQDDLS-UNMCSNQZSA-N 432.907 4.549 0 40 IJAB biogenic,in-vitro c1ccc(CN2CCN(c3ncnc4sc([C@@H]5COc6ccccc6O5)cc34)CC2)cc1 96474892 HYGRKLLWICTHAF-QFIPXVFZSA-N 444.560 4.526 0 40 IJAB Cc1ccc(C(=O)CN2/C(=C3/N=C(c4ccccc4)OC3=O)Sc3ccccc32)cc1 101411091 PEULJRWBQYNIEM-GYHWCHFESA-N 426.497 4.963 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102164557 ZVGISPQPEQGMCF-LAQRGFTBSA-N 427.522 4.586 0 40 IJAB COc1ccc([C@@H]2CCCN2CC(=O)N2CC[C@H](C)Sc3ccccc32)cc1OC 105631912 YAJBWTDBXLOXGX-HKUYNNGSSA-N 426.582 4.758 0 40 IJAB Cc1cccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 113941502 RYZXPGOISDUMDL-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220255895 RKCBYCDQBKDATN-CABCVRRESA-N 443.396 4.642 0 40 IJAB CN(c1cccc(C(=O)NCCCc2ccc(Cl)cc2)c1)S(=O)(=O)c1ccccc1 222535370 LOXRYDNGZRJTBW-UHFFFAOYSA-N 442.968 4.528 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 223031058 BXRJSUNDXXHTJK-RTWAWAEBSA-N 427.957 4.922 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 223227301 ZQBBYDHESYRHQY-HXUWFJFHSA-N 445.003 4.978 0 40 IJAB COc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 223574152 PHUSZRMHNGBQAH-UHFFFAOYSA-N 446.613 4.530 0 40 IJAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223609753 DIAFWXXYJKMNKQ-WOJBJXKFSA-N 447.391 4.534 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)o1 223633631 RQSYUTANMDEBAZ-LEWJYISDSA-N 427.957 4.658 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1c1ccc2c(c1)OCO2 224033886 DSWQYMFMAZRUJZ-GOTSBHOMSA-N 432.549 4.904 0 40 IJAB O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 224534368 VKWDVEAJGHXKDH-UHFFFAOYSA-N 432.954 4.872 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C)cc1 224911575 IBKULSBJYSZLHC-UHFFFAOYSA-N 449.576 4.957 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1 225126311 PRZFRZUPOQKWKU-IBGZPJMESA-N 442.987 4.893 0 40 IJAB COc1cccc([C@H](CC(=O)O)NC(=S)Nc2cccc(-c3csc(C)n3)c2)c1 225218988 MKZCLCQVKGCWRQ-SFHVURJKSA-N 427.551 4.630 0 40 IJAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 225465943 DQDHNMYAIMHLPJ-KRWDZBQOSA-N 445.401 4.668 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225549682 IIBQFUCRWNAKJS-IBGZPJMESA-N 430.976 4.586 0 40 IJAB O=C(NCC[C@H]1CCCCN1C(=O)c1ccnc(Oc2ccccc2F)c1)c1ccccc1 257233697 GQHLGQWBSRDKRV-OAQYLSRUSA-N 447.510 4.828 0 40 IJAB O=C1CCC[C@@H]2[C@@H](CCN2C(=O)C2(c3ccc(F)cc3)CCCC2)N1Cc1ccccc1 257269391 MPTXHTSKXABTFC-DNQXCXABSA-N 434.555 4.820 0 40 IJAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1 260919503 LUTNSABCKBNJIU-VEXUSMLFSA-N 449.576 4.892 0 40 IJAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 408706458 WGKBBPJZCGHTKN-KOSHJBKYSA-N 432.520 4.982 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc(OC)c1 409342622 DYIOUJXWWCDWAN-RGVLZGJSSA-N 440.521 4.502 0 40 IJAB Cc1cc(F)ccc1C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 685944875 FSSPAMFBTFFFTH-GOSISDBHSA-N 433.479 4.916 0 40 IJAB COc1ccc2c(CN3CCO[C@@H](c4cccc(Nc5ncc(C)s5)n4)C3)cn(C)c2c1 2037834588 SVZMIKXCPJPJGW-JOCHJYFZSA-N 449.580 4.664 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccc(OC)cc2)cc1 917746 SQZYHUYXUGKOMV-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB O=c1sc2ccccc2n1CCN(CCn1c(=O)sc2ccccc21)c1ccccc1 1714023 DIJIUTWYRHDDGP-UHFFFAOYSA-N 447.585 4.646 0 40 IJAB Cc1c(Cl)cccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1784917 PEDOGNHRTWKZKI-ZDUSSCGKSA-N 444.988 4.605 0 40 IJAB Cc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1 2479334 CNUPEZPZBADBQV-UHFFFAOYSA-N 426.523 4.959 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C[C@@H](C)c3ccccc3)o2)c1C 2662758 QVZZYLFPFCGQLO-CYBMUJFWSA-N 427.526 4.512 0 40 IJAB COC(=O)c1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 3215181 IFKDQKMDNQEARH-UHFFFAOYSA-N 425.488 4.564 0 40 IJAB C[C@@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 3346237 SAZHSGOLFPNEIB-BRADTZPFSA-N 444.459 4.995 0 40 IJAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2nc(SC)sc2c1 3369213 GHSNYXBRGAFJMJ-INIZCTEOSA-N 431.608 4.508 0 40 IJAB CCCCc1nc2sc3c(N4CCN(C)CC4)nc(SC)nc3c2c2c1CCC2 5219742 WUAQHCOKSICFQV-UHFFFAOYSA-N 427.643 4.545 0 40 IJAB O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCCCn1ccnc1 6131616 CIGGXHYQKWDCBN-UHFFFAOYSA-N 442.928 4.527 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)C3CCCCC3)C3CCCCC3)n2)cc1OC 6674742 XVRWVOMLIQMAJU-UHFFFAOYSA-N 427.545 4.995 0 40 IJAB CCc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2cccc(OC)c2)n1 8850997 IHJBLORXXKYKJW-UHFFFAOYSA-N 441.578 4.626 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)sc2c1CCCC2 8869627 HMSJUGVOWYXCHM-UHFFFAOYSA-N 431.897 4.816 0 40 IJAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2F)CC1 9063498 MUFBAIILPODMJQ-UHFFFAOYSA-N 437.559 4.739 0 40 IJAB COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)c1 9509330 AZFKDBFTSQZBLB-DEOSSOPVSA-N 443.547 4.813 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)n2C(C)C)cc1 9632084 FUNXQAZWWFMANV-NRFANRHFSA-N 436.581 4.821 0 40 IJAB CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)c3cc(C)c(C)cc3C)nnc12 9639600 YLHRWKWOYGBSQX-KRWDZBQOSA-N 434.565 4.743 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCc1cccs1 9670733 KUDRCFCJPSXNCE-UHFFFAOYSA-N 441.965 4.509 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2cc(F)ccc2F)nc2cc(Cl)ccc2c1=O 9988955 DBQBNJCNRQGCPL-UHFFFAOYSA-N 437.899 4.715 0 40 IJAB COc1ccc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1OC 10186527 XFCFCEAYLPXYST-UHFFFAOYSA-N 449.894 4.617 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)Cc4cccc(F)c4)C3)cc2n1 12220356 VFIQWVKQURQMMC-MRXNPFEDSA-N 448.464 4.959 0 40 IJAB CCc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2csnn2)C2CCCC2)cc1 12873416 NIMBFWUCEQNZRU-HSZRJFAPSA-N 448.592 4.543 0 40 IJAB COc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 13009917 XQMRBCUGBOBFSD-UHFFFAOYSA-N 443.511 4.984 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5C[C@@H]4C)c(=O)c23)cc1C 13014066 QPPYHMWYOMUBKW-KRWDZBQOSA-N 429.545 4.720 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)Nc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 13098093 NSHIUNLISZBBCZ-MRXNPFEDSA-N 443.956 4.888 0 40 IJAB COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)COC(C)(C)C3)cc1 13556445 YWEKWLBEKZTDCP-UHFFFAOYSA-N 435.549 4.734 0 40 IJAB Cc1cccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 13668858 UKOYKHWXTPCMLM-UHFFFAOYSA-N 436.577 4.630 0 40 IJAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 14026486 HBWNZNMEVIPEAS-HNNXBMFYSA-N 430.913 4.547 0 40 IJAB Cc1cc(C)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c1-c1nc(-c2ccccc2)no1 16840317 DZKZOJIZYOSLEI-UHFFFAOYSA-N 442.519 4.944 0 40 IJAB COc1ccc(-c2cc(OCC(=O)Nc3ccc(OC)cc3OC)c3ccccc3n2)cc1 16843082 XDPUOAZPHZRZPF-UHFFFAOYSA-N 444.487 4.945 0 40 IJAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1 17098456 MWAPAOKBHHBHJF-UHFFFAOYSA-N 433.512 4.557 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3cc(COC)ccc3OC)cc2n1 19522336 KKKXTQMPTYTQJT-LJQANCHMSA-N 448.489 4.803 0 40 IJAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 19646899 IRVALIRWZTYRBC-UHFFFAOYSA-N 448.351 4.685 0 40 IJAB NC(=O)c1cccc(-c2ccc([C@@H]3CCCN3C(=O)CCc3cccc(Cl)c3)nc2)c1 19688977 QONQRSBIRRGVIQ-QHCPKHFHSA-N 433.939 4.797 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2ccc(Br)cc2)ccc1-c1ccc(CO)o1 20151968 OIPWSAAGMFQJLM-UHFFFAOYSA-N 445.338 4.637 0 40 IJAB CCOc1ccc(-n2cc(C(=O)OCCOc3ccccc3)c3ccccc3c2=O)cc1 21359975 PDNZNBDCEOISKG-UHFFFAOYSA-N 429.472 4.625 0 40 IJAB CC[C@@H](C(=O)N1CCN(Cc2nc(-c3ccc(OC)cc3)cs2)CC1)c1ccccc1 21688049 XASSPPXMSROFEZ-JOCHJYFZSA-N 435.593 4.657 0 40 IJAB COc1ccc(-c2n[nH]c(S[C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)n2)cc1 22034594 IDGUYNZTVRACCW-NRFANRHFSA-N 446.532 4.961 0 40 IJAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1cccc(C)c1 22111173 XNJMPRGHPXHLKR-UHFFFAOYSA-N 433.537 4.642 0 40 IJAB COc1ccc(Cl)cc1C(=O)N(C[C@H]1CCCO1)c1nc2c(OC)cccc2s1 23108286 MWLBPKNIRGEVRN-CQSZACIVSA-N 432.929 4.793 0 40 IJAB COc1ccccc1CN(C)C(=O)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1 24975036 UZGHWXLPJKAXJQ-UHFFFAOYSA-N 444.000 4.796 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)c3ccc(Cn4ccccc4=O)o3)cc2)cc1 29416633 YMKFWKIRVLKWAY-UHFFFAOYSA-N 430.460 4.933 0 40 IJAB COc1ccc(CC(=O)Nc2cnc(C)n2-c2nc(-c3ccc(C)cc3)cs2)cc1OC 32616205 NHGSVHVAINDVHB-UHFFFAOYSA-N 448.548 4.811 0 40 IJAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc(C2CCCCC2)cc1 33659375 IQUSNVPINUKPEB-FQEVSTJZSA-N 425.550 4.827 0 40 IJAB N#CCn1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)c2ccccc21 33697999 FXJGNKDKEXNSBI-OQLLNIDSSA-N 439.258 4.978 0 40 IJAB CC(C)(C)c1cc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccc(O)cc32)cc(C(C)(C)C)c1O 35622716 HMWYLJGLRBQWBV-NHCUHLMSSA-N 436.552 4.862 0 40 IJAB CCn1c(-c2ccc(Cl)cc2)nn(CN2c3ccccc3[C@@H](C(N)=O)C[C@@H]2C)c1=S 40139221 BWHVSBALYOGAJK-KSSFIOAISA-N 441.988 4.580 0 40 IJAB Cc1cccc(CCCNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1 44909719 JIKFRHWUMNRUFM-UHFFFAOYSA-N 429.402 4.719 0 40 IJAB O=C(Nc1ccc(Br)cn1)c1cccc(NC(=O)c2cc(F)ccc2F)c1 60338320 JBSURIAKWUGQKL-UHFFFAOYSA-N 432.224 4.627 0 40 IJAB O=C(CSCc1cccc(Cl)c1)Nc1ccccc1C(=O)NCc1cccnc1 60512853 VOIUZPGHLBHNAU-UHFFFAOYSA-N 425.941 4.537 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N[C@H]2CCc3ccccc32)nc2ccsc2c1=O 67209383 NORISMJCZPYMJY-SFHVURJKSA-N 447.585 4.651 0 40 IJAB COCCn1ccc2c(NC(=O)Cn3ccc4c(Br)cccc43)cccc21 70666553 PVYWVZUZFUIVJW-UHFFFAOYSA-N 426.314 4.644 0 40 IJAB biogenic O=C(c1cccc(N2CCOCC2)c1)N1CCC[C@@H](c2cccc(-c3ccc(F)cc3)n2)C1 72361050 JUVANSXNFSCADM-JOCHJYFZSA-N 445.538 4.744 0 40 IJAB CC1=C(C)C[C@H](C(=O)N2CCC(c3ccc4c(C)nn(-c5ccccn5)c4n3)CC2)CC1 72374112 SFURFYPEYGTEBH-OAQYLSRUSA-N 429.568 4.966 0 40 IJAB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 100990109 DOMCVTQHEFCIBE-FKBYEOEOSA-N 436.870 4.839 0 40 IJAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)cc1 102663045 VVVMRLYSMZETSR-RJGXRXQPSA-N 448.906 4.790 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)/N=c2\cc[nH]n2[C@H](C)c2ccncc2)cc1C 105596351 LLXMPPREDWDPJP-DFGLOMHJSA-N 429.549 4.725 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2)cc1 113935966 VQCZUUKSHJPBDL-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 223175796 UXCCXBWZYJIFQI-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223180254 LHPUENHZGLUFRA-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)nc1 223373611 HUXJLASZEDPWFW-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1C 223963855 ZXVVYXJMVAGWKL-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3)c2)cc1 224079212 VSVBVPNNYDMSJY-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 224085366 UFNCIGHCCRJMTO-GOSISDBHSA-N 442.575 4.834 0 40 IJAB Cc1cccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224166298 CYKUPTFPDYXHGS-NRFANRHFSA-N 426.626 4.808 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c2ccccc2)cc1 224398042 NGZLZYJSIWFTQK-VWLOTQADSA-N 448.588 4.753 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224693681 IEJDHOVXXAJNCX-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccccc4F)CC3)ccc21 225166528 KWNKQUVMYNISDJ-UHFFFAOYSA-N 427.545 4.634 0 40 IJAB CC(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4ccccc4F)C3)cc2N1 248155592 DGEYAEWXJIDKTL-FNHZYXHNSA-N 438.469 4.986 0 40 IJAB Cc1cccc(Nc2cc(C)nc(C3CCN(C(=O)CCc4nnc(C(C)C)o4)CC3)c2)n1 257301744 RZUJATLOGFSVNO-UHFFFAOYSA-N 448.571 4.682 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 409028250 KKGXXPDODAVSQE-VWLOTQADSA-N 430.529 4.916 0 40 IJAB CCc1s/c(=N\C(=O)c2ccccc2Br)n(C)c1-c1ccc(OC)cc1 409205247 GROFPOKOZIZYEA-XDOYNYLZSA-N 431.355 4.828 0 40 IJAB O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1cc(Br)ccc1Cl 585300682 YTMOMMMMQBVFDY-UHFFFAOYSA-N 436.659 4.625 0 40 IJAB NC(=O)Nc1ccc(CNC(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)cc1 615358906 MVNPFEZPPXPXEE-UHFFFAOYSA-N 431.389 4.932 0 40 IJAB C=CC(=O)Nc1ccc(O)c(C(=O)N[C@@H](C)c2ccc(OCc3ccc(F)cc3)cc2)c1 1136608898 RHDIFATXZNDDKB-INIZCTEOSA-N 434.467 4.726 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@H]3CCN(C(=O)COc4ccccc4OC)C3)c2)c1 1848352514 DGKXWNOMQVVILM-IBGZPJMESA-N 447.535 4.546 0 40 IJAB CCOc1cc(NC(=O)c2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1 881376 OLHQQSBBMQCYJM-UHFFFAOYSA-N 434.492 4.997 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cc1cccs1 1333768 BATGAQDSWSRGTI-QFIPXVFZSA-N 439.606 4.576 0 40 IJAB CCOc1c(Br)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1Br 1421074 QHALJUZRJPMONZ-WQLSENKSSA-N 441.075 4.548 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C)cc2)cc1 2414717 ZBRJZYKCUWLONF-DEOSSOPVSA-N 425.484 4.898 0 40 IJAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O 2703995 XAUNASNMQONHLX-QHCPKHFHSA-N 445.446 4.782 0 40 IJAB CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1 3373149 CNNCLAKWMFJBHC-UHFFFAOYSA-N 433.451 4.730 0 40 IJAB CC(C)(C)c1ccc(C[S@@](=O)[C@H]2CCCC[C@@H]2OC(=O)CCN2CCCCC2)cc1 4481295 HEIYOAVDCMETIF-ZRLASMASSA-N 433.658 4.963 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1 8582667 CUPFEVITWBPIFQ-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12 8717657 HGFLNNYLVXKBDN-NZQKXSOJSA-N 446.304 4.798 0 40 IJAB Cc1cc(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)n(-c2ccccc2)n1 8755955 SIXWGPHKRRLPGS-GOSISDBHSA-N 431.565 4.609 0 40 IJAB Cc1c(CCC(=O)NCc2ccncc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8792033 IPLSXLMDPIDNLA-UHFFFAOYSA-N 430.504 4.679 0 40 IJAB biogenic CCOc1ccccc1-n1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cccnc1 8808723 SVNLGWPEGOGRQV-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2F)cc1OCCC 8867927 HJFAIHPDOHKIPP-OAHLLOKOSA-N 443.475 4.859 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2C)cc1Cl 9059165 CQSPHIADBXRRHD-UHFFFAOYSA-N 436.368 4.773 0 40 IJAB Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccc(Cl)cc1 9123801 RNIXJJIPQFCPIH-IBGZPJMESA-N 428.883 4.866 0 40 IJAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 9167634 JGIYAPMAAUGPSF-UHFFFAOYSA-N 442.581 4.528 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1cc(Cl)ccc1C)S2 9239561 SAOWBFHCLXGKMQ-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(C)c1 9365158 HCXCZVATKCKPHL-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB CCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3cccc(C)c3)s2)n1 9431803 SVVROCLDDCFSAR-UHFFFAOYSA-N 438.003 4.947 0 40 IJAB Cc1c(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)oc2ccccc12 9460462 WMBGWGQFOOGNAM-HHHXNRCGSA-N 438.483 4.614 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)c3ccc(Br)cc3)C(C)C)n2)cc1 9636627 TXVRJLLZZSYKHT-UHFFFAOYSA-N 430.302 4.559 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1 9734042 XATPFSVBOHWZBA-UHFFFAOYSA-N 434.515 4.625 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1F 9914661 MFYJDORQLZUFKW-DROCLJBVSA-N 443.503 4.885 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)NCc1ccccc1 9984189 KAXQAACOUHQBMW-UHFFFAOYSA-N 432.524 4.541 0 40 IJAB Cc1ccc2nc(COC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc(=O)n2c1 9988032 DYRNXQCPPXXOQO-UHFFFAOYSA-N 434.879 4.592 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1 10337230 STCLGWFSLHMGBE-UHFFFAOYSA-N 426.519 4.667 0 40 IJAB Cc1cc(Br)cc(C)c1O[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCCC1 12137694 PKRRUZRVHSSNOF-MRXNPFEDSA-N 445.357 4.708 0 40 IJAB O=C1COc2ccc(C(=O)CSc3nc(-c4cccs4)nc4ccccc34)cc2N1 12424688 ZSQNRHKMXGNZRJ-UHFFFAOYSA-N 433.514 4.664 0 40 IJAB O=C(CCCSc1nc2ccccc2s1)Nc1ccc(-c2nnnn2C2CC2)cc1 12752650 GRGBGVYRHFWHEM-UHFFFAOYSA-N 436.566 4.796 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)c1csnn1)c1c(C)cc(C)cc1C 12871088 ROTXIJYWQFOSOJ-HXUWFJFHSA-N 440.569 4.749 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c1 12876216 XEKKTWYEPCMSCD-UHFFFAOYSA-N 439.581 4.912 0 40 IJAB Cc1sc2nc([C@@H](C)Sc3nnnn3-c3ccc(C(C)C)cc3)[nH]c(=O)c2c1C 13112467 WTUHCZJFHSFTNJ-CYBMUJFWSA-N 426.571 4.554 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(=O)n(S(=O)(=O)c3ccc(F)c(Cl)c3)c2c1 13130848 GDFLXFJLHNVHMP-UHFFFAOYSA-N 443.883 4.707 0 40 IJAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499274 XYEAINNZBUVRGI-QFIPXVFZSA-N 436.604 4.864 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c(C)c1 13879513 UOXKNRKZHXOZRU-UHFFFAOYSA-N 434.924 4.534 0 40 IJAB CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 14428272 WVDOWFHRJHPGJD-UHFFFAOYSA-N 440.590 4.601 0 40 IJAB COc1cccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2Br)c1 15373166 LRKGUQNTZQQSDW-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB COc1cn(CC(=O)Nc2ccc(C)cc2)c(CSc2ccc(Cl)cc2)cc1=O 15883906 QJKQRGCEKJQEBJ-UHFFFAOYSA-N 428.941 4.750 0 40 IJAB CN(CC(=O)NC(C)(C)C)Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S 16844802 ZPFCGXCYOABTAQ-UHFFFAOYSA-N 444.004 4.528 0 40 IJAB O=C(COC(=O)Cc1csc(-c2cccs2)n1)Nc1ccc(C(F)(F)F)cc1 17935078 NVRPYRBRVNZTHK-UHFFFAOYSA-N 426.441 4.615 0 40 IJAB Cc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 18256518 GBHCHIQUVULVOR-GFCCVEGCSA-N 442.821 4.596 0 40 IJAB COc1ccc(C(=O)c2cn(CC(=O)Nc3nc(C(C)(C)C)cs3)c3cnccc23)cc1 19084599 YKSCNVAALRSTIN-UHFFFAOYSA-N 448.548 4.669 0 40 IJAB Cc1ccccc1CN1CCC[C@H](c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)C1 19765484 BANHWKKKIDUKLC-QFIPXVFZSA-N 432.543 4.542 0 40 IJAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(N2C(=O)CCC2=O)c1 21335857 ZOEGXRHOKUVDSH-UHFFFAOYSA-N 430.304 4.630 0 40 IJAB COc1ccc(CNC(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1OC 22504913 AYTGGBYGZATOAV-UHFFFAOYSA-N 445.519 4.619 0 40 IJAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc2c(nc3sccn32)s1 22739428 QLDMNXMVFLLTTH-UHFFFAOYSA-N 434.550 4.848 0 40 IJAB CC[C@@H](NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccc(Cl)cc1 24255860 HHAAPZXEMHYNTG-CRAIPNDOSA-N 439.865 4.687 0 40 IJAB COc1cc(CN[C@@H](C)c2ccc(Cl)cc2Cl)ccc1OCC(=O)N1CCCC1 25262395 BMFHSCHCXXDTAJ-HNNXBMFYSA-N 437.367 4.854 0 40 IJAB Cc1cccc(CSc2nnc(Nc3ccc(F)c(Cl)c3)c(=O)n2-n2cccc2)c1 28536518 CLWMNYHTCHMAGR-UHFFFAOYSA-N 441.919 4.888 0 40 IJAB FC(F)(F)c1ccc(N2CCCN(Cc3nnc(-c4ccc(Cl)cc4)o3)CC2)nc1 29188497 TZNAANDNJLFIMK-UHFFFAOYSA-N 437.853 4.516 0 40 IJAB O=C(/C=C/c1cccc(OCc2ccccc2)c1)NC[C@@H](c1cccs1)N1CCOCC1 29846424 NNUKKDKQNYIDJQ-LCJITAHGSA-N 448.588 4.530 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 30758175 SIPFJOXZCLKIIT-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)sc2c1CCCC2 30849225 IQGVPDSAKNCDCN-CYBMUJFWSA-N 449.594 4.940 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccccc2Br)cc1 32537750 LWDKBTRTINZXOI-UHFFFAOYSA-N 434.293 4.709 0 40 IJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(-n2cnnc2)c1 32646831 BRNIMOVMBJLUOY-AWEZNQCLSA-N 429.318 4.561 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)c1 36062704 DRGHUXISHWSAHR-OXJNMPFZSA-N 431.374 4.698 0 40 IJAB O=C(NCc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2)C2CCCCC2)s1 40151476 ZELPWOPSYAGZCJ-UHFFFAOYSA-N 438.572 4.942 0 40 IJAB O=c1c(-c2ccccc2)coc2c3c(ccc12)OCN(C[C@@H]1CCCN2CCCC[C@@H]12)C3 43746998 BSKACKTYAIEHIH-RDPSFJRHSA-N 430.548 4.876 0 40 IJAB biogenic C[C@@H](C(=O)Nc1cccc(-c2cn3ccsc3n2)c1)n1nc(-c2cccs2)ccc1=O 56905925 QSCLJAUQBKFKAF-AWEZNQCLSA-N 447.545 4.548 0 40 IJAB CN(CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)Cc1nc2ccccc2s1 57292087 LUGUFEDJMPMNRU-NRFANRHFSA-N 429.545 4.895 0 40 IJAB CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 58393836 SMXDESGIJAXRRL-UHFFFAOYSA-N 443.469 4.804 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)c1 67216939 YEIJFDLRFYHXMY-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CCCN1C(=O)c2ccccc2[C@@H](C(=O)OCC)[C@@H]1c1ccc(F)c(Br)c1 75629447 TYPDDNISHFHYRE-MOPGFXCFSA-N 434.305 4.842 0 40 IJAB O=C(Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)C1=NO[C@H](c2ccccc2)C1 84525331 ZPNDXSOHWIKOKE-FQEVSTJZSA-N 442.302 4.660 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223281821 KZQYTEAUCGRTOJ-LJQANCHMSA-N 437.367 4.542 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2Cl)c1 223966947 OMRXNGDCZBNNCO-UHFFFAOYSA-N 432.973 4.988 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1 224111445 FVGFYIUDPUKWAA-SANMLTNESA-N 428.576 4.704 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)cc1 224112791 XKLJRDCNGDCHFJ-NRFANRHFSA-N 426.626 4.726 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2Cl)c1 224233146 ZWKIMQNTFAWRPV-UHFFFAOYSA-N 442.924 4.620 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)c1 224544050 WDVSNJGWBJXCEY-RPWUZVMVSA-N 441.560 4.512 0 40 IJAB Cc1cccc(CSCCNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)c1 225339210 SGDLZNLDCYXZJD-UHFFFAOYSA-N 427.639 4.841 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 225363473 YIIUJSKYCDPVJR-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB C[C@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 225561818 DCLRXYAGNXGAIA-QFIPXVFZSA-N 436.596 4.874 0 40 IJAB O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 225579629 FUKDEEWBKWVLNX-UHFFFAOYSA-N 442.987 4.892 0 40 IJAB Cc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225583923 GWYNIFYXAMZWQK-VQTJNVASSA-N 440.569 4.592 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C 225595110 DBKCVNXONWVYLM-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 225619197 JADPQOMDJRESPR-XMMPIXPASA-N 434.967 4.577 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1C(=O)NC1CCCCC1 408555099 DKYWECLJQZXWTA-UHFFFAOYSA-N 440.487 4.877 0 40 IJAB COc1cc(Br)c([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408556559 KRBXGRQRIOHVIA-KRWDZBQOSA-N 428.735 4.898 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1ccccc1C 408560040 ZQQGIHZKVFDPRF-UHFFFAOYSA-N 438.549 4.982 0 40 IJAB O=C(COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1)Nc1ccccc1 408901248 COGAFYWRTPRKJU-RCCKNPSSSA-N 430.485 4.945 0 40 IJAB CCN1CCN(Cc2cccc3[nH]ccc23)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 585183627 REZDYXKONQJCIF-DEOSSOPVSA-N 438.575 4.753 0 40 IJAB CC(C)CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 585267498 OMCXXBUUSCHYRK-DEOSSOPVSA-N 447.934 4.988 0 40 IJAB O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 604826152 YZMUFZUVUCYTQJ-IRLDBZIGSA-N 449.530 4.781 0 40 IJAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3ccncc3)ccc21 643577918 JQRKQEZBIUVLQI-UHFFFAOYSA-N 436.600 4.539 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCC1)OCc1ccccc1 705982 ZGXYTHWFZIANES-DEOSSOPVSA-N 433.552 4.844 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1N=C(C2CCCCC2)C[C@@]1(O)C(F)(F)F 1101554 YJJSFZQJDJXLBA-QGZVFWFLSA-N 439.261 4.792 0 40 IJAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(Br)cc4)C3)n2)cc1 1362732 DKDUQXDALZFDMY-INIZCTEOSA-N 442.313 4.528 0 40 IJAB Cc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c2c(C)c(C)c(=O)oc2c1 2150298 BZZOSFQOBCYGJB-NRFANRHFSA-N 437.492 4.890 0 40 IJAB biogenic COC(=O)c1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2380273 MSIUSDIQEQFPGH-HSZRJFAPSA-N 439.467 4.633 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 2387413 NHWLDMBXYFUOOW-UHFFFAOYSA-N 433.537 4.583 0 40 IJAB Cc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1 2413605 XILZQVQFKSMUHO-QFIPXVFZSA-N 446.528 4.791 0 40 IJAB CC(C)c1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1 2424112 VPPQVASAJHAJHI-SFHVURJKSA-N 430.508 4.615 0 40 IJAB CCCCOc1ccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2cccc(F)c2)cc1 3012172 TUADQZQYXOTEFU-UHFFFAOYSA-N 446.478 4.905 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2nc(SC)sc2c1 3369215 GHSNYXBRGAFJMJ-MRXNPFEDSA-N 431.608 4.508 0 40 IJAB CC(C)n1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2cc(Cl)ccc2c1=O 3567608 HNTFDVRCDILCGO-AWEZNQCLSA-N 427.957 4.701 0 40 IJAB COC(=O)c1ccc2nc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)sc2c1 8904282 LKBVGMRLIAQNGO-UHFFFAOYSA-N 449.326 4.642 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)cc1 9036639 CRCKVNHYDKFQFU-UHFFFAOYSA-N 432.520 4.793 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)[C@H]2CC=CCC2)c1 9223583 JABQHBWQZWXEPF-SFHVURJKSA-N 428.554 4.804 0 40 IJAB CCCN(CCC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(C)cc1 9238678 JVFMSYAGELZABS-SFTDATJTSA-N 435.597 4.661 0 40 IJAB Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccncc1 9463148 FWYMMNDRTOANLJ-FCHUYYIVSA-N 431.858 4.678 0 40 IJAB Cc1ccc(S(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1 9858974 PPMNPGGFEZIDNJ-UHFFFAOYSA-N 441.911 4.984 0 40 IJAB Cc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl 9870789 AWPLUSJOLYMNKU-UHFFFAOYSA-N 440.912 4.578 0 40 IJAB CCOc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 10294249 LFYWRUWXVRHIAE-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1ccc(F)c(F)c1 10433574 ZDWUWIKVTKNWMJ-UHFFFAOYSA-N 425.822 4.634 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2C[C@H](C)O[C@@H](C)C2)cc1 12419718 PTDODSUWCKIICM-HOTGVXAUSA-N 446.956 4.750 0 40 IJAB Cc1csc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)n1 12787427 WUQUYGHFTIRDRI-UHFFFAOYSA-N 441.456 4.523 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)c1ccc2c(c1)CCC2 12885281 IKYZTLUROZOPDS-AWEZNQCLSA-N 426.875 4.890 0 40 IJAB CCn1c(-c2ccccc2OC)nn(CN2CCC(C(=O)c3ccccc3)CC2)c1=S 12931684 BKTYWTDOHGCRTL-UHFFFAOYSA-N 436.581 4.662 0 40 IJAB CCOc1cc(/C=C/C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc(Cl)c1OC 13075415 LJUHYWWRVLBIFL-ZWIJEDICSA-N 425.916 4.824 0 40 IJAB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3ccnn3C(C)C)n2n1 13114730 BSGTUGSKVQPEJN-QGZVFWFLSA-N 434.569 4.910 0 40 IJAB Cc1ccc(S(=O)(=O)NC[C@@H](NCCc2ccc(C(C)C)cc2)c2ccccc2)cc1 13140043 OPYLKVPNYULOEQ-AREMUKBSSA-N 436.621 4.970 0 40 IJAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)NC(=O)NC1CCCC1 13527717 MSSYOUNXEQPCFG-UHFFFAOYSA-N 442.972 4.599 0 40 IJAB O=C(c1ccccc1Br)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Cl)cc1 13590479 GXAGMIIPDSLCQB-INIZCTEOSA-N 447.638 4.712 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)Oc1ccccc1Cl 13870812 FTMKTHJOVDQJMF-CYBMUJFWSA-N 434.924 4.961 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)C3CCC3)[C@H]3CCN(Cc4cccc(Cl)c4)C[C@H]32)cc1 19557324 AYFOANPYMHHAAH-SDHOMARFSA-N 438.999 4.965 0 40 IJAB CCOC(=O)c1sc(NC(=O)COc2ccc([C@H](C)CC)cc2)c(C(=O)OCC)c1C 19646239 RZUGDOJZZBTNQW-CQSZACIVSA-N 447.553 4.941 0 40 IJAB CCCc1nnc2sc(-c3cccc(NC(=O)COc4ccc(Cl)c(C)c4)c3)nn12 20609698 NLVXHTZWJGBSLQ-UHFFFAOYSA-N 441.944 4.785 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(OCC)c2)n2c1nc1ccccc12 20675816 PGEOOBGUDADTGV-GOTSBHOMSA-N 449.551 4.741 0 40 IJAB COc1ccc(CNC(=O)c2[nH]c3ccccc3c2NC(=O)c2cccc(C)c2)cc1OC 21362341 PUCFPCRZHKJRSZ-UHFFFAOYSA-N 443.503 4.676 0 40 IJAB CCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CCC)CC2)cc1 21578123 KAQQPYSUAKPHCT-UHFFFAOYSA-N 443.975 4.830 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23824662 NQSRMSAFJSIRQC-LBPRGKRZSA-N 447.288 4.556 0 40 IJAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1Oc1ccccc1Cl 24401321 ZZASWFGHJDEJDU-UHFFFAOYSA-N 441.915 4.716 0 40 IJAB O=C(NC[C@H]1CCCCN1Cc1nc(-c2cccc(Cl)c2)no1)Nc1ccccc1 26180371 VCXQXYFIWKRHTF-LJQANCHMSA-N 425.920 4.566 0 40 IJAB O=S(=O)(c1ccccc1F)N(Cc1coc(-c2cccc(F)c2)n1)Cc1ccco1 26777383 ONZNSRHOQREUPB-UHFFFAOYSA-N 430.432 4.604 0 40 IJAB CC(C)c1ccc(-c2noc(CCC(=O)N3CCC(C(=O)c4ccccc4)CC3)n2)cc1 32898857 BCLKVNGPSRYWFF-UHFFFAOYSA-N 431.536 4.914 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C)C4=O)sc2c1 32958361 IUPFZWHWDZEPNW-UHFFFAOYSA-N 427.485 4.966 0 40 IJAB CCOC(=O)C[C@@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 34393383 MAUQAXOHCVNUMX-RQEIOMHYSA-N 449.522 4.997 0 40 IJAB C[C@H]1CCCN(Cc2csc(NC(=O)[C@H](C)Oc3ccc(Br)cc3)n2)C1 36480297 BZTHQELGQGOTPY-KBPBESRZSA-N 438.391 4.544 0 40 IJAB O=C(OCc1csc(-c2ccsc2)n1)C1(S(=O)(=O)c2ccccc2)CCCC1 36661775 IPNMWCJWTRAURE-UHFFFAOYSA-N 433.576 4.702 0 40 IJAB CCSc1ncc(Cl)c(C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(C)cc2C)n1 41157962 CACKPTVZTQPZQQ-KRWDZBQOSA-N 434.993 4.642 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1OCC 44886590 PIVAVGQIEXIULP-HOTGVXAUSA-N 433.570 4.859 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 44901420 UKVZUYGLAOYTMP-SFHVURJKSA-N 438.549 4.686 0 40 IJAB COc1cc(NC(=O)Cc2csc(Cc3cccc(Cl)c3)n2)cc(OC)c1OC 46666122 AWUROQZUXRCGMH-UHFFFAOYSA-N 432.929 4.594 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c1 57488829 SLNXKFUNZXSDCR-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CN1c2ccc(Cl)cc2-c2nc(SCc3ccc(F)cc3F)ncc2S1(=O)=O 67260136 BNXRHOKSQOWZIE-UHFFFAOYSA-N 439.896 4.506 0 40 IJAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3ccc(F)cc3F)c(=O)c12 67260414 MLGRQZGEKJISSY-UHFFFAOYSA-N 442.472 4.871 0 40 IJAB Cc1ccc(Nc2nccc([C@H]3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)n2)nc1 72379950 PGOKBUUNNSJFBG-KRWDZBQOSA-N 444.514 4.872 0 40 IJAB Cc1nc([C@H]2CCCN(C3CCCC3)C2)nc2c1CCC(=O)N2CCc1ccc(F)cc1 72380026 BPEVYGNUUVTJCB-FQEVSTJZSA-N 436.575 4.568 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3ncco3)c2)c1 89334928 MDLLEDCFOJEBHA-UHFFFAOYSA-N 439.537 4.547 0 40 IJAB Cc1ccc(N(C)[C@H]2CCCN(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)C2)cc1 95942609 HLBZFDUYWIJEEF-QFIPXVFZSA-N 434.584 4.672 0 40 IJAB Cc1cc(C)nc(N2CCC[C@H](c3nc(N4CCC[C@@H](C)C4)ncc3-c3cccnc3)C2)n1 222014607 NNFRDDVFWNVDQJ-GCJKJVERSA-N 443.599 4.566 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222979588 AVBVEIIABQLHIG-IBGZPJMESA-N 430.976 4.833 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F 223089671 OIGDIRULDXXUGI-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223183258 WKGQPAKABSOPMD-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 223512698 CWXSHNQRUXWSKK-HXUWFJFHSA-N 440.584 4.531 0 40 IJAB Cc1cc(OCC(=O)NCCOc2cccc3ccccc23)cc(C)c1Br 223542997 JZTBSVXUFSCWEL-UHFFFAOYSA-N 428.326 4.793 0 40 IJAB CCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC 223814371 YUSUDMZJCUKFPV-UTKZUKDTSA-N 445.401 4.714 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 223816239 IGABMFCTVRIIGD-JOCHJYFZSA-N 448.579 4.922 0 40 IJAB Cc1ccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223917808 GIGDCWGWOWIQLG-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB CC1(C)C[C@@H](NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c2ccccc2O1 223927700 AAVBZAGXINVWMX-OAQYLSRUSA-N 436.533 4.520 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(Br)c3)c2)c1 223946649 GTEIRSPBSPFGKR-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1N(C)S(=O)(=O)c1ccccc1 224198445 IAPHUIVCHZISJH-QHCPKHFHSA-N 434.561 4.628 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC2CCCC2)cc1 224230175 ZAAMUFLQMFVEBU-RUZDIDTESA-N 436.596 4.802 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224794418 VYDMKLZMOQZFOB-AREMUKBSSA-N 444.575 4.539 0 40 IJAB COc1ccc(CN(C(=O)Cc2cc(C)cc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224978304 BNEBRPDSPKWXBW-OAQYLSRUSA-N 436.596 4.721 0 40 IJAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 225023248 VMGHODOKHQSOTB-UHFFFAOYSA-N 444.978 4.556 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 225381875 SQODHDPGFNPGHN-DEOSSOPVSA-N 448.563 4.561 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 225390321 IGGQNPPWIVGNIY-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3F)ccc2n1Cc1ccccc1Cl 225798529 ITEMOSUBUVSEBL-UHFFFAOYSA-N 448.928 4.705 0 40 IJAB Cc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1Cl 225980953 ACVRDMYSGFEWSR-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB COc1ccc(C(=O)N2CCC(Cc3ccnc(C)c3)CC2)cc1NCc1ccncc1 257200134 ACDPPUNADUPHBJ-UHFFFAOYSA-N 430.552 4.501 0 40 IJAB c1ccc(COc2ccccc2CN2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)nc1 257201956 AJUOTMQDKHOTEP-QHCPKHFHSA-N 439.559 4.900 0 40 IJAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1 257215415 CPZVFFWMPHFAOJ-UHFFFAOYSA-N 439.895 4.655 0 40 IJAB Cc1nc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2n1Cc1ccccc1 257313888 UUMYBDDUQVJNJC-UHFFFAOYSA-N 447.922 4.773 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@@H](c3cccc(Nc4cnccn4)n3)C2)ccc1F 257332449 XXJMKDOVJVGHFH-HXUWFJFHSA-N 433.531 4.792 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)c1 408548762 USWYTSPJDFWWEE-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB Cc1noc(C)c1C(=O)Nc1nc2cc(Br)ccc2n1Cc1ccccc1 525286168 KGHKLSMEKVOTIJ-UHFFFAOYSA-N 425.286 4.704 0 40 IJAB O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21 566360066 GRSJSCCMZCQEDP-VXNXHJTFSA-N 441.575 4.952 0 40 IJAB O=C(Nc1cccc(CNC(=O)C2c3ccccc3Oc3ccccc32)c1)c1ccncc1 615157521 MZZBENHSDZTHFU-UHFFFAOYSA-N 435.483 4.888 0 40 IJAB CN1CCOc2ccccc2CCCCC2(CCN(CCCc3ccccc3)CC2)C1=O 643566141 QHJLFFRIVQFOCU-UHFFFAOYSA-N 434.624 4.965 0 40 IJAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 681783009 COXVUTJTOTYDEP-AHFFCSCWSA-N 449.554 4.589 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)NC[C@H](c2cccc(C(F)(F)F)c2)N(C)C)cc1 1681849057 ZWLQKSARZCPCMU-NHCUHLMSSA-N 435.490 4.863 0 40 IJAB Cc1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1 1075549 NATHGKBWWVCHPB-UHFFFAOYSA-N 441.456 4.648 0 40 IJAB CC(C)N(C(=O)CSc1nnc(Cc2csc(Nc3ccccc3)n2)o1)C(C)C 1332926 LTXAIYSMXPIQDI-UHFFFAOYSA-N 431.587 4.598 0 40 IJAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)c(C)c1 2053613 UIVLHAWCSWOIDO-UHFFFAOYSA-N 431.517 4.905 0 40 IJAB O=C(Cn1nc(C(F)F)cc1C1CC1)Nc1ccn(Cc2c(Cl)cccc2Cl)n1 2794582 BLYORGXPHBCVJN-UHFFFAOYSA-N 440.281 4.888 0 40 IJAB COc1ccc(C)cc1-n1nnnc1S[C@H](C)C(=O)Nc1ccccc1-c1ccccc1 3491559 VKFIIYKFULYWRG-QGZVFWFLSA-N 445.548 4.766 0 40 IJAB O=C(/C=C/c1cccc(Br)c1)Nc1ccccc1I 3549492 DBJRQCVJHZMTIF-CMDGGOBGSA-N 428.067 4.706 0 40 IJAB COc1ccc(Br)cc1/C=C/[C@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C 8789883 HLGKOGGBRZOVAO-NMXNWIABSA-N 441.369 4.793 0 40 IJAB biogenic Cc1ccc(C)c(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)c1 8852043 IBMHSRXTNXUYNX-UHFFFAOYSA-N 429.542 4.811 0 40 IJAB C[C@@H](COc1ccccc1)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 8983385 HSEMBEHQNRVZQW-XHFXOGKZSA-N 442.540 4.551 0 40 IJAB COCCNC(=O)CCc1c(C)c2cc3c(-c4ccc(F)cc4)coc3c(C)c2oc1=O 9348064 VVZDWRQPTQQWTK-UHFFFAOYSA-N 437.467 4.657 0 40 IJAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 9409056 PPTVLHFOOINDAT-FQEVSTJZSA-N 432.307 4.671 0 40 IJAB COc1ccccc1NC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 9427736 FTDPHEWVTYCHED-UHFFFAOYSA-N 437.503 4.670 0 40 IJAB COc1ccc(OC)c2c1CN(c1nc(C)nc3scc(-c4ccccc4)c13)C[C@@H]2O 9548068 GNDOGVBCNWFFCO-SFHVURJKSA-N 433.533 4.738 0 40 IJAB CCc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3Br)n[nH]2)cc1 9669832 QOSHWACSQPEADV-GFCCVEGCSA-N 431.359 4.916 0 40 IJAB O=C(Nc1cccc2ncccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9670423 YNJBSSXNYJQTSZ-UHFFFAOYSA-N 443.956 4.705 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCCc3cccc(C)c3)ccc2C)cc1 10110805 WTWJKHFCLZMRMN-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB CCOC(=O)Nc1ccc2c(COc3ccc4c(CC)cc(=O)oc4c3)cc(=O)oc2c1 10198809 LUZKFDIDIXNJPI-UHFFFAOYSA-N 435.432 4.609 0 40 IJAB Cc1c(C)c(C)c(S(=O)(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)c(C)c1C 10516898 NKEJATQAHACJPH-UHFFFAOYSA-N 427.570 4.878 0 40 IJAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccc(C)c2)cc1 12643841 CQYILCHIOZEHEN-UHFFFAOYSA-N 426.516 4.996 0 40 IJAB COc1cccc([C@@H](CNC(=O)CCCSc2nc3ccccc3s2)N(C)C)c1 12770841 WBEMSDOGFJZAAW-LJQANCHMSA-N 429.611 4.596 0 40 IJAB COc1ccc(CC(=O)Nc2nc3ccc(SC(F)F)cc3s2)c(OC)c1OC 12798471 CLONRRWYGAPTQY-UHFFFAOYSA-N 440.493 4.818 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1ncc(-c2ccccc2)o1 12905595 PNSHSNLQDLNPBU-UHFFFAOYSA-N 432.307 4.678 0 40 IJAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1nc(-c2ccccc2)c2ccccc2n1 13001842 WIOMRTBQGXGAOR-GOSISDBHSA-N 431.561 4.893 0 40 IJAB CCc1ccc([C@H](NCC(=O)Nc2ccccc2C(=O)NC2CC2)c2cccs2)cc1 13117309 ZQJJPOARLHROBW-DEOSSOPVSA-N 433.577 4.520 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc3c4c2CCCN4CCC3)nc1 13147929 XIFYXPPDGZFOAB-UHFFFAOYSA-N 449.576 4.788 0 40 IJAB O=C(CN(C(=O)c1nsc(Cl)c1Cl)C1CCCCC1)NCCc1ccccc1 13505613 KDWVNRSSDHUQRT-UHFFFAOYSA-N 440.396 4.584 0 40 IJAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4C(c5ccc(Cl)cc5)=NO[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 13693799 XJTZTFVJBLOQKJ-UYRWNNBYSA-N 442.902 4.668 0 40 IJAB COc1cc(C(=O)NCc2ccc(C)n2C)cc(Br)c1OCc1ccccc1 14200010 WBVBUTFGGHLSBK-UHFFFAOYSA-N 443.341 4.614 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1NCc1ccc2c(c1)OCO2 16751559 SZOLOSVHOLADIL-UHFFFAOYSA-N 430.397 4.574 0 40 IJAB CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1 18702107 DFWCWTTUHXNXOP-UHFFFAOYSA-N 440.462 4.759 0 40 IJAB O=C(Cc1ccccc1)N[C@@H](c1ccccn1)C1CCN(Cc2ccc(F)c(F)c2)CC1 19370406 ZYXWUYHGGWRYPU-AREMUKBSSA-N 435.518 4.672 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373099 FHJAUWUWIZIPRK-REWPJTCUSA-N 443.551 4.557 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3ccc(OC)c(OC)c3)cc2n1 19522339 DTRVUUVHFQWUKO-KRWDZBQOSA-N 434.462 4.665 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)C3CCC3)[C@H]3CCN(Cc4ccc(F)c(F)c4)C[C@H]32)cc1 19557304 PPYJAXIAFCBSSY-HWBMXIPRSA-N 440.534 4.590 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2ccncc2)CCN(CCc2ccccc2)CC1 19700210 OKPVBUFISSCOSC-UHFFFAOYSA-N 427.592 4.704 0 40 IJAB CC[C@H](C(=O)Nc1ccc(OC)cc1)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2 20095392 VCKZQTHGAOINOS-HSZRJFAPSA-N 431.536 4.696 0 40 IJAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1cc(C)cc(C)c1 21580056 PIIABZSDJVKCBC-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1C 21935898 LFGNKUYENQRIQX-PMACEKPBSA-N 434.565 4.760 0 40 IJAB O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccnc1)c1nc2c(F)cccc2s1 22807910 DQRWOPQUKOICNZ-VQHVLOKHSA-N 433.464 4.806 0 40 IJAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)NC[C@@H](c1ccccc1)N1CCCC1 23742281 UZSVDNHEWNJZLC-NRFANRHFSA-N 425.479 4.506 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 24605916 AUXZDLLGQLCJMQ-UHFFFAOYSA-N 440.590 4.692 0 40 IJAB CCc1c(C)sc2c1c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccccc1Cl 32071140 NOMPBWJDAAVNNY-UHFFFAOYSA-N 435.940 4.740 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCCSc1nc2ccccc2[nH]1 32525863 ZTNIPPOOGOTDRJ-UHFFFAOYSA-N 433.581 4.896 0 40 IJAB Cc1cc(CN2CCN(C(=O)c3sc(-c4ccccc4)nc3-c3ccccc3)CC2)no1 32841680 BESMSFSZTAKGDH-UHFFFAOYSA-N 444.560 4.732 0 40 IJAB O=C(NC1CCN(C(=O)c2ccccc2)CC1)[C@@H](Sc1ccccc1)c1ccccc1 32845666 GRQOQWJWRBVQAU-DEOSSOPVSA-N 430.573 4.941 0 40 IJAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc2c(s1)-c1ccccc1CC2 40052681 AWTOAVPUZCWNHC-OAHLLOKOSA-N 425.575 4.750 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F 58155803 LJLVNIUYGIARMR-UHFFFAOYSA-N 445.450 4.859 0 40 IJAB O=C(Cc1cccnc1)N1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1 72359580 OZGGQCPLQRELNU-UHFFFAOYSA-N 426.442 4.506 0 40 IJAB O=C(c1sc2ccccc2c1C[C@@H]1CCCCCN1Cc1cccnc1)N1CCOCC1 72380074 KOQOVIAPZNQERA-NRFANRHFSA-N 449.620 4.756 0 40 IJAB Cc1c(-c2csc(NCc3ccccc3)n2)sc2[nH]c(=O)n(-c3ccccc3)c(=O)c12 73667210 DDTSBRMNCQDBLX-UHFFFAOYSA-N 446.557 4.785 0 40 IJAB CC[C@H]1CN(C(=O)c2cccnc2Sc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C 89948612 QOLZEBCLOGXWPJ-FXAWDEMLSA-N 441.597 4.998 0 40 IJAB Cc1cc(C)c(/C=C/S(=O)(=O)Nc2ccccc2I)c(C)c1 96137083 BNUIWWQEKSDFFO-CMDGGOBGSA-N 427.307 4.629 0 40 IJAB COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1OC 96222764 YNQKSEQWHUMSCZ-GOSISDBHSA-N 444.439 4.624 0 40 IJAB biogenic Cc1cnc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4ccc(Cl)c(Cl)c4)CC3)o2)cn1 100156240 UKRMBMAKPZDNPN-OKILXGFUSA-N 446.338 4.846 0 40 IJAB CC(C)n1nc(CC(=O)N2[C@@H]3CC[C@@H]2CC(c2ccc(F)cc2)C3)c2ccccc2c1=O 100166521 YICMCWJNTFDXSD-NHCUHLMSSA-N 433.527 4.596 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC 106701266 ALGJVDSAZWTSMP-HYTQYMIGSA-N 440.521 4.548 0 40 IJAB CCOc1ccc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 222380207 KKWOKOMEWQGULH-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222852563 ZMSHTNLRRSRYFM-SFHVURJKSA-N 430.976 4.668 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 223068859 DIPHXXAJRCJEEL-SFTDATJTSA-N 425.579 4.835 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)cc1OC 223645058 WQYPRGAZDFZQEE-UHFFFAOYSA-N 449.912 4.959 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224169754 XNLDSBBOKWYETB-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCc1ccco1 224234183 NVZUACNBFIVWMV-DEOSSOPVSA-N 432.520 4.885 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225014547 BFPOAFCFSDSOPH-LEWJYISDSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cccc(C)c1C 225033684 GNRVTOZAGYDVAT-XMMPIXPASA-N 436.596 4.939 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 225148749 GPOJHYVTRLDHMK-IBGZPJMESA-N 442.987 4.893 0 40 IJAB COC(=O)c1cc(NC(=S)NCCSCc2ccccc2Cl)ccc1Cl 225296667 MHDHWSMOJCOTKV-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225611407 XHTSJLYVVJXSQE-GCJKJVERSA-N 430.976 4.749 0 40 IJAB O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CC(n2cc(-c3ccccc3)nn2)C1 225662403 QHTLUIDMNUSJAQ-UHFFFAOYSA-N 434.849 4.633 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3)ccc2n1Cc1ccccc1Cl 225796638 KDOLKWZBOVZYCD-UHFFFAOYSA-N 430.938 4.566 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2cc(C)c(O)c(Br)c2)c(Br)c1 226243289 RHSZGNIKBKBDMB-UHFFFAOYSA-N 443.135 4.860 0 40 IJAB O=C(O)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 257220105 DJOJDDQRGBEEQT-UHFFFAOYSA-N 447.293 4.845 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@H]2CC=CCC2)CC1 257230847 GEDXYUXKVQLSAB-QFIPXVFZSA-N 445.607 4.781 0 40 IJAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1 408666285 YAJJMUXGYYVSDO-UHFFFAOYSA-N 436.895 4.967 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(C)c2)cc1 409381884 KHOPLVNNJPADJC-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB NC(=O)/C=C\c1ccc(OCc2cccc3ccccc23)c(I)c1 409416210 HADFZYNFTOQPJV-LUAWRHEFSA-N 429.257 4.522 0 40 IJAB COc1ccccc1C(=O)N1CCN(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)CC1 611659295 ZNLURCLJWXUZQK-HXUWFJFHSA-N 443.547 4.591 0 40 IJAB O=C(c1cc(-c2ccccc2F)[nH]n1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 2037724450 XLNFKQOMXLVMNY-QFIPXVFZSA-N 434.446 4.911 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(OC)c1 929446 FWHFSTKVMAHESR-UHFFFAOYSA-N 441.553 4.673 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2c(O)n(CC(C)C)c3ccccc3c2=O)cc1 2059147 MFBOHLWZXUNBGQ-UHFFFAOYSA-N 436.508 4.572 0 40 IJAB COC(=O)[C@](O)(c1ccc(NC(=O)Nc2ccc3ccccc3c2)c(C)c1)C(F)(F)F 2345447 POYJSOXNMKGSQR-OAQYLSRUSA-N 432.398 4.715 0 40 IJAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(Cl)cc1 2689870 GVAGDBABIZNGHP-UHFFFAOYSA-N 446.890 4.533 0 40 IJAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2703978 OJLSEXHOBUIQBH-XMMPIXPASA-N 441.483 4.951 0 40 IJAB C[C@H](NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1 3234573 ZQNCWRZFONRYBD-KRWDZBQOSA-N 431.517 4.635 0 40 IJAB COc1cc(C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1OC 3322460 XJXFWNXLBGCTNW-XMMPIXPASA-N 445.471 4.975 0 40 IJAB Cc1cc(C)c(-c2cc(NC(=O)CSc3cccc[n+]3[O-])n(-c3ccccc3)n2)cc1C 3335484 ZAUAUCTYHUNNJJ-UHFFFAOYSA-N 444.560 4.829 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3340404 NOBOUIBPRNTHCG-NRFANRHFSA-N 447.000 4.712 0 40 IJAB CCn1c(CN2CCCCCC2=O)nnc1SCc1cnc(-c2ccccc2)s1 3420192 HYXAMHVKRXWROP-UHFFFAOYSA-N 427.599 4.616 0 40 IJAB Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 6245249 HKUWLJKZZDQZQX-UHFFFAOYSA-N 436.625 4.604 0 40 IJAB O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccc(I)cc1 8384574 ZOVPIKHRRWNCTP-VGOFMYFVSA-N 444.055 4.943 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3sccc3C(N)=O)cc12 8879491 LERQNTGRENSMPA-UHFFFAOYSA-N 430.942 4.521 0 40 IJAB C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NCc1ccc2c(c1)OCO2 8899059 ZHPCFKKFTDMPRY-CQSZACIVSA-N 449.557 4.884 0 40 IJAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cc(C2CC2)nc2ccccc12 8987127 HDJNGMHFNZEMEZ-UHFFFAOYSA-N 430.533 4.811 0 40 IJAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NC1CCCCC1 9176112 OYTVCPSXHMKIMA-OAHLLOKOSA-N 441.984 4.969 0 40 IJAB O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCC(Cc2ccccc2)CC1 9191257 WBCGMUKROCJLOY-UHFFFAOYSA-N 437.543 4.545 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1cccc(Cl)c1 9225684 RLURYPHERQHQDD-QHCPKHFHSA-N 438.911 4.959 0 40 IJAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)cc(OC)c1OC 9246299 XSYANZDDGWGNCK-ZDUSSCGKSA-N 428.554 4.828 0 40 IJAB Cc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1 9289126 SNJPSTZNTADOIG-UHFFFAOYSA-N 442.519 4.661 0 40 IJAB CC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12 9329602 RKBKVZFHEMAEOR-HXUWFJFHSA-N 430.335 4.876 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1c[nH]c2ccccc12 9382279 VMKJREGXGXBFEG-UHFFFAOYSA-N 447.442 4.593 0 40 IJAB CCCn1c(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)nc2ccccc21 9511910 SPGKRRMTMBQUAV-UHFFFAOYSA-N 434.496 4.891 0 40 IJAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4nc5ccccc5s4)ncnc32)c(C)c1 9517763 LKFQCJDCZOQJTF-UHFFFAOYSA-N 446.561 4.773 0 40 IJAB CCC[C@@H](C)NC(=O)Cn1c([C@H](CC(C)C)NC(=O)c2ccccc2)nc2ccccc21 9561875 MYEHDGAIXSGQCO-KNQAVFIVSA-N 434.584 4.858 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccn(OCc2ccccc2F)c1=O 9599683 ZYWHUOFODUVSQX-UHFFFAOYSA-N 440.780 4.541 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(Nc3ccc(F)cc3)s2)n(-c2ccccc2)n1 9666326 BBAQNMWONSEEJF-UHFFFAOYSA-N 440.529 4.646 0 40 IJAB Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 9679112 YRWFJDWUJJVWKI-QHCPKHFHSA-N 427.435 4.972 0 40 IJAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9870012 VXPRDKDHENQUPM-VWLOTQADSA-N 437.499 4.599 0 40 IJAB Clc1ccccc1-c1nnc(SCc2nnnn2-c2ccccc2)n1C1CCCC1 9950706 YIAQQJKKBLBMSK-UHFFFAOYSA-N 437.960 4.982 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)cc1 10110298 ATZSRGHLIHCZQV-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCOc1ccc(-c2csc(NC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)n2)cc1 12070122 ACGWUQOAMZSERZ-UHFFFAOYSA-N 444.578 4.572 0 40 IJAB CC(=O)c1ccc(OC[C@H](O)Cn2c([C@H](C)Oc3ccccc3)nc3ccccc32)cc1 12551521 CRNPRMDZKNVWFO-PZJWPPBQSA-N 430.504 4.819 0 40 IJAB Nc1nc(-c2ccc(Cl)s2)c([C@]2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)s1 12566923 ACVYTTYOPIBSDG-HNNXBMFYSA-N 432.741 4.602 0 40 IJAB O=C(CSc1ccc2ccccc2c1)OCC(=O)N1CCC(Cc2ccccc2)CC1 12600874 QNEKFZAEKVNRBB-UHFFFAOYSA-N 433.573 4.956 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2C(F)(F)F)NC(=O)N1 12619788 SAZBDSKGAADOLE-MRXNPFEDSA-N 443.347 4.991 0 40 IJAB CCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 12637312 VZXJFPYIWGVMKT-QFIPXVFZSA-N 434.565 4.547 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C 12775786 QRSMLDVOPFVPTA-UHFFFAOYSA-N 444.560 4.900 0 40 IJAB C[C@@H](c1ccccc1)N(C)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12859488 ZDKHKWFDEASJMT-KRWDZBQOSA-N 427.566 4.770 0 40 IJAB CCCc1noc([C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2OCC)n1 13008930 PESOPNOASZLGRQ-HNNXBMFYSA-N 436.537 4.973 0 40 IJAB COC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1cc(=O)oc2c(OC)c(OC)ccc12 13724535 URGPYAPIWDPUNX-AWEZNQCLSA-N 437.275 4.616 0 40 IJAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 17098663 UEOIPQHQHZSPQF-CJTUPEFNSA-N 433.913 4.541 0 40 IJAB COc1cccc2ccc(CN3CCC[C@@H]([C@@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc12 19081897 UKJFZHIOZWBICV-HYBUGGRVSA-N 446.595 4.754 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)c2ccccn2)C1 19528644 SEGCWYYWPNHBNM-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB Cc1ccn2c(CN3CCC[C@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)c(C)nc2c1 19689760 QBUGKYJFQCWPBH-QFIPXVFZSA-N 444.558 4.950 0 40 IJAB Cc1nc2sc3c(c2c2nc(-c4cccc(O)c4)nn12)CCN(Cc1ccccc1)C3 20567171 AACAOGAMIVRVNG-UHFFFAOYSA-N 427.533 4.578 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1)NCC1CC1 22183075 UWLBIVDJZOPXIS-UHFFFAOYSA-N 433.364 4.859 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccsc3)ccc2C)cc1 22628327 CELJPJIBXBYPKR-UHFFFAOYSA-N 444.578 4.827 0 40 IJAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)[C@@H]1CCCN(c2ncccn2)C1 24751342 HZBJXWPUVWOPHR-MRXNPFEDSA-N 431.521 4.734 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 27529337 ALOBGEJPVFZGQT-YMTOWFKASA-N 443.135 4.627 0 40 IJAB O=C(COc1ccc(C2CCCCC2)cc1)NC(=S)NC1C2CC3CC(C2)CC1C3 27829591 LCJRVFHJOIKRMG-UHFFFAOYSA-N 426.626 4.929 0 40 IJAB Fc1ccccc1OCc1nnc(SCc2nc(-c3ccco3)no2)n1-c1ccccc1 32754516 QNJPKDLJHUEILE-UHFFFAOYSA-N 449.467 4.921 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)c1 33560996 LOJQPKBFJZYZMW-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1cc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)c(C)c1 35291147 AKWYCYORECIVOK-OAQYLSRUSA-N 436.581 4.766 0 40 IJAB O=C(c1nc2ccccc2s1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1 36704705 VEGZMYHPZZRCMR-UHFFFAOYSA-N 438.553 4.517 0 40 IJAB COc1cc(CNC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc(OC)c1OC 39981882 GJJSHTMCAZFIGZ-YDXVBCDDSA-N 435.564 4.867 0 40 IJAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)c1ccccc1 57472669 DGIUXYLHVJECAE-UHFFFAOYSA-N 449.963 4.853 0 40 IJAB C[C@H](NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)c1ccc(-n2cncn2)cc1 57746163 VZIWZIFXMQZSJT-MWDHIASVSA-N 426.564 4.983 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@H]2CCCN(C(=O)CCn3ccnc3C)C2)n1 72354063 HWARZDZZXOJXAK-QFIPXVFZSA-N 436.987 4.935 0 40 IJAB Cc1nc(C2(NC(=O)c3ccc(Oc4ccccc4Br)nc3)CCCC2)no1 84280678 BOKSQOFMPBIWGF-UHFFFAOYSA-N 443.301 4.527 0 40 IJAB C[C@H](NC(=O)C1CCN(c2cc(-n3ccc4ccccc43)ncn2)CC1)c1ccccc1 96124040 SZOSXUWYCYZNOI-IBGZPJMESA-N 425.536 4.514 0 40 IJAB CC[C@@H](NC(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 100118906 DMFZBFSDPYBGJX-IPJJNNNSSA-N 437.584 4.926 0 40 IJAB COC(=O)[C@H](C)OC(=O)COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 118080378 VKWRFSQIWZCNTB-JTQLQIEISA-N 433.671 4.923 0 40 IJAB O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCCc2ccccc21 216281236 BGGSALYCBGSAOS-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1 219165348 ZUOBJMHBFPUGTA-INIZCTEOSA-N 440.952 4.702 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCS[C@@H](c2ccc3c(c2)OCO3)CC1 219259184 SRVONWUMGBGQGW-QGZVFWFLSA-N 446.377 4.591 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220697549 DKXMJTZNNYMXEH-LIRRHRJNSA-N 443.396 4.724 0 40 IJAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 223667282 ZYHDDOXOCYGNPA-SFTDATJTSA-N 441.940 4.531 0 40 IJAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223869203 CKJXTKHSYGGLNO-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 225198259 ZWIVNAIJBIWRKX-IBGZPJMESA-N 430.589 4.701 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 225246502 SSVYVQGVALEHDW-NRFANRHFSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225614268 PLONENSNJICVGZ-NQIIRXRSSA-N 430.976 4.749 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)c1 225922384 QULHGPLTHAOTIH-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cnn(-c3ccc(F)cc3)c2)C1 257214681 CNALOBCHKJOGDZ-QGZVFWFLSA-N 434.540 4.575 0 40 IJAB Cc1cccnc1Nc1cccc(C2CCN(C(=O)CCN(C)c3ccccc3F)CC2)n1 257216161 CTKHSMURENGHTA-UHFFFAOYSA-N 447.558 4.900 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCn4nccc4C)CCOCC3)c2)c1 257241967 IALCFABEPMWIQJ-UHFFFAOYSA-N 431.580 4.631 0 40 IJAB CC(C)C(=O)N1CCCC[C@@H]1c1nnc(C2CCN(Cc3ccnc4ccccc34)CC2)o1 257309257 UAGFTJPFIXCVTQ-HSZRJFAPSA-N 447.583 4.707 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccccc2)cc1 408624753 UFKLHCBYGOLLQU-UHFFFAOYSA-N 438.549 4.616 0 40 IJAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2cc(Br)ccc2O)S1 408807928 IJBSEKYXDPOOHI-UHFFFAOYSA-N 440.726 4.580 0 40 IJAB CCCCN1C(=O)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O 409062327 RWAPITFFXSPYLP-XFFZJAGNSA-N 435.137 4.754 0 40 IJAB Cc1sc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)nc1-c1ccccc1 409180898 UEHMOUHBHUPSNM-UHFFFAOYSA-N 446.484 4.987 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1O[C@H](C)CC 409240663 LRUOTZDSMXZUDA-LVLBFHFTSA-N 427.950 4.989 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCC(c4c[nH]c5ccc(F)cc45)CC3)C2)cc1 561717605 KHGHUIHCKFNLND-NRFANRHFSA-N 447.554 4.874 0 40 IJAB NC(=O)N1CCCc2ccc(NC(=O)C3(c4cc(Cl)cc(Br)c4)CC3)cc21 1156535082 AOLBCHANHQFUBE-UHFFFAOYSA-N 448.748 4.604 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)cc1 650001 VQWXYKZLATZNJT-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 812943 HSYUGRSSGVSBDW-UHFFFAOYSA-N 428.517 4.945 0 40 IJAB COc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCC3)cc(OC)c1OC 998549 SRLXPICTTGDDEF-UHFFFAOYSA-N 447.553 4.860 0 40 IJAB Cc1cc(C)c2nc(Cl)c(CN(C[C@@H]3COCCO3)C(=O)C3CCCCC3)cc2c1 1378607 VUCRFHLKATWIKU-OAQYLSRUSA-N 430.976 4.829 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1 2646118 FDMMBYQEKXPLLD-NRFANRHFSA-N 440.421 4.791 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)N[C@@H](C)CCc3ccccc3)s2)cc1 3221391 HHKSYUFIBZLQES-HNNXBMFYSA-N 428.583 4.520 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NC1CCCCC1 3285570 BKFBFHBJRFMUDV-UHFFFAOYSA-N 428.508 4.754 0 40 IJAB COc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCC3)o2)c1 3285871 RDZFPFCSTXBZAI-UHFFFAOYSA-N 432.929 4.827 0 40 IJAB Cn1cc([C@@H]2c3ccccc3C(=O)N2CC(=O)NCCC2=CCCCC2)c2ccccc21 4734586 VVZIAJNDFRHRJC-SANMLTNESA-N 427.548 4.730 0 40 IJAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCCc2ccccc21 8759037 VEWGKDCJANCVOS-UHFFFAOYSA-N 430.327 4.571 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1 9067449 BKLFEBOFTGRURR-UHFFFAOYSA-N 433.474 4.611 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1C 9172579 DUDRMNUZSQTLLL-UHFFFAOYSA-N 430.570 4.512 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cnc4ccccc4n3)n2)cc1Br 9254983 KIXWUWPRWDLMJW-UHFFFAOYSA-N 441.310 4.777 0 40 IJAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)c1c(-c3ccccc3)n(C)c3ccccc13)C2=O 9285839 NDZZOTCQIHFOEG-WGDIFIGCSA-N 429.520 4.529 0 40 IJAB CCOC(=O)COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3)C2)cc1 9349051 KMCJEGPFEVTBQJ-NRFANRHFSA-N 434.517 4.682 0 40 IJAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccn1 9382865 MGYGVSDMGKUPCW-UHFFFAOYSA-N 445.573 4.688 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3ccccc3)cccc2c1=O 9459539 UVWUYGHYEGWYIR-KRWDZBQOSA-N 427.456 4.952 0 40 IJAB C[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 9510153 YSDCYDQVCJQNIR-INIZCTEOSA-N 441.984 4.591 0 40 IJAB O=C(CCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1 9863853 TXQUBTACADMUEZ-UHFFFAOYSA-N 446.591 4.958 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)cc1 9970002 AIBYYXOGYXKULE-UHFFFAOYSA-N 449.561 4.841 0 40 IJAB COc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)n2)cc1 10390030 XUPRQWHKFPQNJJ-UHFFFAOYSA-N 435.553 4.597 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)C[C@H]4CSc5nc(C)cc(=O)n54)cc3)sc2c1 12236468 XRDOOCSTOZPZLZ-KRWDZBQOSA-N 448.573 4.812 0 40 IJAB CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccnc2)cc1 12411855 PAVCEZHIBWPWDU-DEOSSOPVSA-N 426.476 4.629 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSCc1ccc(F)cc1 12549110 HZVDNOZVIQGVIL-UHFFFAOYSA-N 448.869 4.828 0 40 IJAB FC(F)(F)c1cccc(CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1 12864217 UOJHSVGRBWGEQI-UHFFFAOYSA-N 448.514 4.643 0 40 IJAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 13847351 QFAULVWRRCHHBE-AVRDEDQJSA-N 432.520 4.982 0 40 IJAB COc1ccc(-c2cc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c3ccccc3n2)cc1OC 14095275 OWUJWPBJXNHCAI-UHFFFAOYSA-N 447.579 4.958 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 14269884 OQRYQINAKWMSIO-UHFFFAOYSA-N 444.725 4.634 0 40 IJAB CC(C)N(C(=O)Cn1c([C@H](C)NC(=O)c2ccco2)nc2ccccc21)c1ccccc1 15922099 PEVPMBRZTZDUMK-SFHVURJKSA-N 430.508 4.562 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2s1 17098283 UTMGVGZJZMIZJQ-UHFFFAOYSA-N 432.958 4.815 0 40 IJAB Cc1cccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3cc(Cl)ccc3C)s2)c1 17135510 BHPQJLPBKXCRLY-UHFFFAOYSA-N 427.957 4.686 0 40 IJAB O=C([C@H]1CCCO1)N1CCCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 19294050 IEAZFKILRCUZMF-FCHUYYIVSA-N 447.514 4.654 0 40 IJAB COc1cccc(-c2cccc(CN3C[C@@H](c4ccccn4)[C@@]4(CCCCC(=O)N4)C3)c2)c1 19566726 TYVLOHFLEBZMSZ-LBNVMWSVSA-N 441.575 4.786 0 40 IJAB Cc1nc([C@]2(O)CCCN(C(=O)c3ccccc3)CC2)sc1CCOc1ccccc1 19738736 HKVWTKKPNVSSQH-VWLOTQADSA-N 436.577 4.587 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 20238551 UXVWCMGSUVJRHO-HNNXBMFYSA-N 439.002 4.634 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3c(F)cccc3F)c2)cc1 20459371 KJKFCIFYQOMQLM-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CCn1cc2nc(SCc3cccc(F)c3)n(Cc3ccc(Cl)cc3)c(=O)c2n1 20582067 FWEKVLBWDYYJEG-UHFFFAOYSA-N 428.920 4.746 0 40 IJAB CCc1ccccc1N1C(=O)N(Cc2ccc(OC)c(F)c2)c2ccccc2S1(=O)=O 21658161 DETVLXDLQLCNTA-UHFFFAOYSA-N 440.496 4.732 0 40 IJAB CSc1ccccc1C(=O)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1 21687684 ZUKBNHURDQAGPX-UHFFFAOYSA-N 427.570 4.629 0 40 IJAB COc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1cccnc1 22107344 XHFWCHCQSSEVHE-UHFFFAOYSA-N 431.305 4.861 0 40 IJAB COCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccccc1 24920279 QRWYGQWZDUIARG-UHFFFAOYSA-N 437.352 4.629 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br 27916798 LWJUVEGQEOCVPM-UHFFFAOYSA-N 438.684 4.747 0 40 IJAB Cc1ccc(-c2cc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)c3c(C)noc3n2)s1 28430522 FZKQKCBOMWAFQY-UHFFFAOYSA-N 435.505 4.612 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)c1 30850771 RHDFKXAIZSPOEO-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 33026870 ATTIDIFPOAULAI-UHFFFAOYSA-N 427.464 4.551 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccc(C)cc2)cc1OC 34771459 GNOMCISJNOUREU-UHFFFAOYSA-N 425.266 4.649 0 40 IJAB Cc1ccc(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)cc1Cl 38486528 NYPQFJVBKUZJJH-UHFFFAOYSA-N 427.888 4.865 0 40 IJAB Cc1cccc(C)c1OC[C@H](O)Cn1c([C@@H](C)NC(=O)c2ccccc2)nc2ccccc21 40034731 WFJQRSYCRDLQMM-IFMALSPDSA-N 443.547 4.584 0 40 IJAB c1ccc(Cn2ccnc2CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cc1 40067285 MYVPNWLPRUKQJH-GOSISDBHSA-N 437.594 4.723 0 40 IJAB Cc1ccc(-n2c(C)nc3nc(N4c5ccccc5C[C@H]4C)[nH]c(=O)c3c2=S)c(C)c1 40386934 FHLUOQYAXZLHKT-OAHLLOKOSA-N 429.549 4.846 0 40 IJAB COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(C)cc2)cc1 44086485 CLDSJHICLUFUIF-UHFFFAOYSA-N 434.521 4.884 0 40 IJAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc(NC(=O)c2ccc(Br)o2)cc1 48324567 QABUFMUNQHNUCK-MRXNPFEDSA-N 441.281 4.548 0 40 IJAB O=C(CNc1ccccc1N1CCCCC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 57752737 JJDUMWFKQUCGBT-QFIPXVFZSA-N 435.568 4.614 0 40 IJAB Cc1ccoc1C(=O)NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 60304939 TTXPQDDTIUQDMP-UHFFFAOYSA-N 448.363 4.660 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c1 84647543 VVGAYPFVRLSYDI-OXQOHEQNSA-N 428.529 4.537 0 40 IJAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCCc5ccncc5)cc34)co2)c1 96154356 MONLRHTVFQVRMK-UHFFFAOYSA-N 440.459 4.526 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)cc1 138787933 HHDARPRLCGJNNC-UHFFFAOYSA-N 433.460 4.841 0 40 IJAB Cc1ccc(=O)n([C@H](C)C(=O)Nc2ccccc2-c2csc(-c3ccccc3F)n2)n1 208012177 ZNJVLGUGCDUROR-OAHLLOKOSA-N 434.496 4.681 0 40 IJAB CC[C@@H](NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O)c1ccc(C)c(C)c1 219158130 GTEPARVONNLUHI-JOCHJYFZSA-N 434.561 4.747 0 40 IJAB CSc1cccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c1 222545193 HWQCOIUURJOBDZ-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB Cc1ccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222774034 IDZAADQEOXYKNL-HXUWFJFHSA-N 426.626 4.950 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(C(C)C)cc3)o2)cc1 223403197 FZTOIRGCCQJNTK-UHFFFAOYSA-N 426.538 4.784 0 40 IJAB Cc1cccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223807357 PGQUWMJGYHMUDQ-QGZVFWFLSA-N 430.951 4.806 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1NC(C)=O 224156410 MGAAXMFJZUNPBU-UHFFFAOYSA-N 428.535 4.960 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 224207811 ZUTOIHRHANOSGI-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C)cn1 224557955 RYOOBTGSXARBIE-RPWUZVMVSA-N 441.560 4.761 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1C 224559270 RGQWWZDJCZJFEQ-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225160221 UITOZQGSWMSFFD-ICSRJNTNSA-N 445.003 4.976 0 40 IJAB CCC1(CC)C[C@@H](NS(=O)(=O)Cc2cccc(Br)c2)c2ccccc2O1 225194945 MLLKXRIAXOQSGQ-GOSISDBHSA-N 438.387 4.951 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1 225439405 ZFUKGDVIDMELNO-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 225907371 VXBVDHYSWJPTQY-GOSISDBHSA-N 449.378 4.950 0 40 IJAB CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(I)c1 226333382 HYTVTRQFPZRTMT-VQHVLOKHSA-N 426.225 4.586 0 40 IJAB NC(=O)/C=C/c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 226341152 MOQMVWQMYPCICM-SNAWJCMRSA-N 445.538 4.943 0 40 IJAB CCOc1c(OC)cc(Br)cc1[C@@H]1[C@@H](c2ccccn2)N=C2S[C@H](C)CN21 260759488 GPHKNJOHIUJAFB-NXOUGTEYSA-N 448.386 4.841 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 260832437 JPGWPKZOTGAQFX-SJORKVTESA-N 449.016 4.559 0 40 IJAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O 408627729 PEZLOGXICKISBF-GOSISDBHSA-N 442.540 4.643 0 40 IJAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1 409229724 UELVSTXORXGCSQ-YBFXNURJSA-N 436.851 4.700 0 40 IJAB CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 615810130 GVFQIJUJBIYUCC-LJQANCHMSA-N 446.494 4.767 0 40 IJAB CC(C)c1ccc(CN2CCC3(CC2)CC(NC(=O)c2nnsc2C(C)C)C3)cc1 2056226760 ZHTKOZIKYONXLB-UHFFFAOYSA-N 426.630 4.960 0 40 IJAB COc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1OC 649079 VTGMOQOLIHXHGN-UHFFFAOYSA-N 438.434 4.912 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccncc2)cc1 663936 QJBVTEFDQVLBEI-QZTJIDSGSA-N 435.597 4.773 0 40 IJAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)c1 884134 KEYJRPUGJSYOTD-QZTJIDSGSA-N 432.402 4.510 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc(C(=O)O)cc2)cc1 1176440 ZLUGVWADQQLGMY-LFIBNONCSA-N 439.471 4.898 0 40 IJAB Cc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3)c(Cl)nc2cc1C 1329059 CFXVJNQTTSJTEK-FQEVSTJZSA-N 444.984 4.875 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2nc3ccccc3s2)CC1 2211639 YQWJEZFAPQMPSV-UHFFFAOYSA-N 438.940 4.876 0 40 IJAB Cc1ccc(CN2CCc3c(OCC(=O)Nc4cccc(C)c4C)cccc3C2=O)cc1 2716421 IIHBQJLBOGNTPD-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB aggregator COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(OC)c1OC)CC2 3230479 JSVLBEMJLUPINY-QFIPXVFZSA-N 439.533 4.570 0 40 IJAB COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)ccc1OCc1ccccc1 3322477 ZBMZFJIKVIYCDN-UHFFFAOYSA-N 443.858 4.862 0 40 IJAB O=C(C[C@H](C(=O)O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(C2CCCCC2)cc1 4117573 SNPHNXJMRUKHHA-XMMPIXPASA-N 438.543 4.722 0 40 IJAB CCOc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1OCC 6601850 MDUSQFPCANWJPX-UHFFFAOYSA-N 433.917 4.820 0 40 IJAB O=C(Nc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 9227704 CCZDZHZFICVIBR-SFHVURJKSA-N 428.941 4.533 0 40 IJAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)c1cccc2ccccc12 9245546 AGUCHSMOKTUIKL-NDEPHWFRSA-N 434.495 4.713 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)c1cccc(Cl)c1 9288452 BGCVLXHBQMUKNP-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB O=C(Nc1ccncc1NC(=O)c1ccc2ncsc2c1)c1ccc2ncsc2c1 9391447 XGQNFUYDAZLHDX-UHFFFAOYSA-N 431.502 4.806 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(F)cc4)s3)sc2c1 9463344 DJSNWZLBKNPZSP-UHFFFAOYSA-N 432.523 4.820 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9488427 JUBUHLITTHCJPJ-JOCHJYFZSA-N 430.460 4.855 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1 9493810 YEMHDMXHNFLGMO-UHFFFAOYSA-N 433.533 4.564 0 40 IJAB CCCn1c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nc2ccccc21 9584085 PJRSPBJZBCFDJR-UHFFFAOYSA-N 448.548 4.524 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9712406 FEODFWDOAPOSOC-QHCPKHFHSA-N 441.535 4.574 0 40 IJAB Cc1nc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)ccc2s1 9714930 NXOCEHVGIGQYEN-UHFFFAOYSA-N 441.509 4.797 0 40 IJAB COc1ccc(CCNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1OC 9752558 URSRDEPFDCHUMQ-UHFFFAOYSA-N 447.560 4.650 0 40 IJAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9780720 RADQNWQXFCYSIM-OAHLLOKOSA-N 443.937 4.749 0 40 IJAB O=C(CSc1ccccc1C(=O)NCCc1c[nH]c2ccccc12)NCC1CCCCC1 9950924 QXYFDDRINYZZNC-UHFFFAOYSA-N 449.620 4.929 0 40 IJAB O=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc(NC(=O)c2ccco2)cc1 11526647 ABDKMYNNXBWXKQ-UHFFFAOYSA-N 439.522 4.543 0 40 IJAB O=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)C1CCCCC1 11855221 MOIFCCSXERWHTD-UHFFFAOYSA-N 445.548 4.870 0 40 IJAB CCOc1ccc([C@@H]2CCCN2C(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1 12540318 WHHAYMIXADWYDH-NRFANRHFSA-N 432.549 4.922 0 40 IJAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 12568585 VOGMVEJRUXOETA-LJQANCHMSA-N 445.544 4.572 0 40 IJAB O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12622813 YXSWDKBKANUSDC-CQSHLORDSA-N 440.927 4.980 0 40 IJAB O=C(Cc1csc(-c2ccco2)n1)Nc1ccnn1Cc1cc(Br)cs1 12729365 UYNUFZAOPXGGBN-UHFFFAOYSA-N 449.355 4.653 0 40 IJAB COc1cccc(Cn2nccc2NC(=O)C2c3ccccc3Oc3ccccc32)c1OC 12811809 RLQZISXEHQIMLN-UHFFFAOYSA-N 441.487 4.825 0 40 IJAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13499269 SHFCTVSKHDCLAG-JOCHJYFZSA-N 448.571 4.715 0 40 IJAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2cccnc2Nc2ccccc2F)c1C 13525277 IWYUMZLCLNFMDP-INIZCTEOSA-N 439.487 4.630 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714272 HBNPJWRXWNPYQF-INIZCTEOSA-N 435.760 4.830 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)cc1 14069866 NNBRCILFACYPRC-UHFFFAOYSA-N 437.352 4.918 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 14121159 PDUUBEODORCSQP-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Br)c1 14251163 ARHVSFGSDKWKHA-UHFFFAOYSA-N 425.282 4.962 0 40 IJAB COc1ccc(N2CC(=O)N(c3ccccc3)[C@H](/C(C)=C/c3ccccc3)C2=O)c(OC)c1 15412659 JQJNQGHBFCGMMT-IWCMWKPHSA-N 442.515 4.556 0 40 IJAB CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)c(OC)c(OC)c2)cc1 16044143 BGEYWQXMXFZGIT-UHFFFAOYSA-N 447.915 4.916 0 40 IJAB O=c1c2ccccc2nc(CSc2nc(O)c3cc(Cl)ccc3n2)n1-c1ccccc1 16523715 SEAQXPVAMOYRBU-UHFFFAOYSA-N 446.919 4.980 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(O)cc2)N1CCc1ccccc1 16736099 IAXICQCEKLXTLD-JOCHJYFZSA-N 431.875 4.940 0 40 IJAB COc1ccc(-c2c/c(=N\[C@@H](CCSC)C(=O)O)c3cc(C)c(C)cc3o2)cc1OC 16738657 MZOJDDAAHPPERT-OLQVNIRXSA-N 441.549 4.841 0 40 IJAB CCN(CC)c1ccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)c(C)c1 17288059 ZZGBRFXOBDPFKN-UHFFFAOYSA-N 438.528 4.544 0 40 IJAB COc1ccc(-c2ccc(C[C@@]3(C(N)=O)CCCN(C(=O)c4ccc(C)s4)C3)cc2)cc1 19216883 OYHMLDVMISKJMS-SANMLTNESA-N 448.588 4.683 0 40 IJAB COc1ccc(Cn2nnnc2[C@H](C(C)C)N(Cc2ccco2)Cc2cccs2)cc1 19446047 SKFFGZOVPVEBGT-QFIPXVFZSA-N 437.569 4.784 0 40 IJAB COc1cccc2ccc(CN3CCC(c4cc(-c5ccc(N)nc5)cc(C)n4)CC3)nc12 19692195 NEGYWUYCXYMLIA-UHFFFAOYSA-N 439.563 4.971 0 40 IJAB Cc1cccc(CN2CCC[C@@H](c3ncc(C(=O)NCc4ccc(F)cc4)c(C)n3)C2)c1 19765485 GRTCFVDKEJPLGI-JOCHJYFZSA-N 432.543 4.542 0 40 IJAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(Cc4cccc(Cl)c4)C3)nc2C)cc1 19766209 FVEYFGLNEVQWIE-SFHVURJKSA-N 436.943 4.689 0 40 IJAB COc1ccc(CCN2COc3ccc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C2)cc1 19882520 GACRCSGUUIDDDM-UHFFFAOYSA-N 443.499 4.872 0 40 IJAB biogenic C=C1C(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)=C(C)N(C)N1c1ccccc1 20175648 BNPUOOWOZFHYHA-UHFFFAOYSA-N 437.540 4.725 0 40 IJAB biogenic,in-vitro Cc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 20485345 JBXIMSDFIWCUJO-GOSISDBHSA-N 440.540 4.591 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 20489205 GZSPFYOOEGRIHK-GFCCVEGCSA-N 449.787 4.599 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(C#N)cc2)cc1 33784392 OLFIMJGJJTXERV-JOCHJYFZSA-N 431.517 4.905 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)c1 44837312 JWWMPZHYMOQSQQ-UHFFFAOYSA-N 430.302 4.889 0 40 IJAB O=C(c1cccc2ccccc12)N1CCC[C@@H](C(=O)N2CC=C(c3ccc(O)cc3)CC2)C1 57842109 LCTIIANPVKHZIG-HSZRJFAPSA-N 440.543 4.714 0 40 IJAB CC(=O)Nc1cccc([C@@H](C)NC(=O)c2ccc(-c3cccc(Br)c3)n2C)c1 65494250 IFOSSKQWTOYQKN-CQSZACIVSA-N 440.341 4.904 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1 67261301 HNNZMTNLTNTRLP-UHFFFAOYSA-N 438.318 4.609 0 40 IJAB C[C@@H](NC(=O)N1CCOC[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)c[nH]1)c1ccccc1 67898832 FBZYWBRQFRDWPJ-QRWLVFNGSA-N 444.457 4.940 0 40 IJAB biogenic,in-vitro O=C(Nc1ccccc1Br)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 69441326 SMNOCSMEKLHNIK-INIZCTEOSA-N 442.140 4.999 0 40 IJAB CN1CCCc2cc(C(=O)N3CCC[C@@H](c4ccc(Nc5ccccn5)cn4)C3)ccc21 72353505 AKPFSKWHKXHTOD-OAQYLSRUSA-N 427.552 4.622 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@@H](c3cc(Nc4ncccc4C)cc(C)n3)C2)s1 72374967 OFYLPNAAOONDIK-QGZVFWFLSA-N 436.585 4.663 0 40 IJAB Cc1ccc2[nH]c([C@H]3CCCN(C(=O)c4cc5ncccn5n4)C3)c(-c3ccncc3)c2c1 72396813 DKHDHAAUSTZIEG-IBGZPJMESA-N 436.519 4.601 0 40 IJAB CCN(CCOc1ccc(Br)cc1)C(=O)c1cc(-c2csc(C)n2)c[nH]1 78878572 VAFNMXLHQXGXMV-UHFFFAOYSA-N 434.359 4.750 0 40 IJAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c12 100762124 SWOZHASTTGNWIZ-MAEOIBBWSA-N 443.540 4.900 0 40 IJAB COC(=O)[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1[C@H](C)c1ccccc1)c1ccc(C)cc1C 103540010 LHQKHRFCDHODJW-UKDVSSAZSA-N 432.564 4.907 0 40 IJAB C[C@@H](NC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F)[C@H]1C[C@H]2CC[C@H]1C2 104738586 IZSJLZXGFYQSGR-OWTLIXCDSA-N 446.395 4.859 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 108860134 HEFBWWKAIOBIEH-ZRGWGRIASA-N 449.473 4.942 0 40 IJAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 207016495 ZLAXEYAILXTRNB-CYBMUJFWSA-N 437.443 4.792 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)Oc1ccc(Br)cc1 219689765 RJJGNFQIORJIDJ-SCLBCKFNSA-N 434.330 4.644 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220431042 GYJIBHSINDCBKC-NSHDSACASA-N 435.760 4.748 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)S(=O)(=O)CC 222393652 MNCDXCNFNKMSQB-UHFFFAOYSA-N 434.867 4.787 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1C 222732426 CGDKNYHTJQCYJD-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 222836387 IJWYRMBTEGJVFU-XMMPIXPASA-N 448.563 4.559 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1 223328399 VNFASSKHIDELJN-GOSISDBHSA-N 443.758 4.579 0 40 IJAB S=C(NCc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 223930858 XDQWPDPRNYPXMZ-UHFFFAOYSA-N 438.000 4.548 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1Cl 224038652 ZZLGOEMPTMSGHO-WOJBJXKFSA-N 445.997 4.999 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224278332 PUVCFHVUXDNVPR-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)c1 224295918 SWGNLCPDAGBSAD-NKKJXINNSA-N 432.593 4.856 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 224513587 UQVOOKYVDMSOOV-FQEVSTJZSA-N 437.367 4.624 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 224551935 KKYVAVVOCIJCCS-HSZRJFAPSA-N 442.987 4.757 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1 224577395 WOCHYEFEJPSFLF-UHFFFAOYSA-N 449.960 4.517 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)C 225521962 QFHKDHCQWHMYQW-VWLOTQADSA-N 444.575 4.575 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2n1Cc1ccccc1 225738628 ZIFPDQZGRLZTLU-UHFFFAOYSA-N 430.938 4.566 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1NC(=O)C(C)C 225800844 LIMPMYPXVIGNLH-UHFFFAOYSA-N 443.388 4.566 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)N(C)c3ccc(C)c(C)c3)cc2)cc1 225982956 PYGVNDWZSNRHTC-UHFFFAOYSA-N 436.577 4.642 0 40 IJAB CCOC(=O)c1cc(Cl)c2[nH]c(-c3ccc(I)cc3)nc2c1 226344386 XMAFQYUAAQJZGO-UHFFFAOYSA-N 426.641 4.665 0 40 IJAB C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 257276333 NTGLUSFMDMHSFE-PXDATVDWSA-N 430.592 4.772 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@H]1c1ncc(Cc2ccccc2F)o1 257305020 SOCQTRCBELRDQZ-QFIPXVFZSA-N 434.446 4.911 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257342805 ZQFZYJUFLATZBE-LJQANCHMSA-N 438.499 4.507 0 40 IJAB COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OC 408557848 QFIWWIKJKGAXLG-QGZVFWFLSA-N 428.735 4.898 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 408660702 CBEKDRPFDSAIGC-UHFFFAOYSA-N 446.503 4.712 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 408689060 XYHDOQMEOKJACP-RBUKOAKNSA-N 439.309 4.547 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCO4 877507 JCUSEFJWJPVXCW-UHFFFAOYSA-N 434.521 4.521 0 40 IJAB CC(=O)Oc1cc2c(C(=O)N3CCN(c4ccccc4)CC3)c(C)oc2c2ccccc12 1236050 CSJDNGNJPKBBJY-UHFFFAOYSA-N 428.488 4.782 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2)nnc1-c1cccs1 1342469 CMRZDEOBHHXRGO-UHFFFAOYSA-N 443.598 4.742 0 40 IJAB COC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 1448160 IYZNEVYIRPUMBV-UHFFFAOYSA-N 436.441 4.961 0 40 IJAB biogenic O=S(=O)(Oc1c(Br)cc(Br)c2cccnc12)c1ccccc1 2061734 KBCJWEJJDUZFJW-UHFFFAOYSA-N 443.116 4.528 0 40 IJAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Cl)cc1 2252083 MMHRPXPTVWATMI-UHFFFAOYSA-N 427.895 4.739 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(Cl)cc1F 2445980 HEGXOIFPAUYSNY-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB O=C(Nc1ccc(OC(F)F)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 3164699 HBQCJSZJBXTLOD-UHFFFAOYSA-N 429.872 4.667 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc(Cl)s1)CC2 3410888 IYRBDQCUODZXTH-NRFANRHFSA-N 449.981 4.755 0 40 IJAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)c(OC)c2)cc1 4122665 UBBJAMBKBYYVJA-UHFFFAOYSA-N 443.569 4.595 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1Cl 4426676 LNMJQIPLSTTZIF-UHFFFAOYSA-N 438.705 4.556 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1 6563522 BEXAKGUNVPJHJF-UHFFFAOYSA-N 425.598 4.866 0 40 IJAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)cc3N2)cc1 7059460 ZQQYJBOQBVGPFO-WMZOPIPTSA-N 432.402 4.510 0 40 IJAB COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 8845001 KFXUAWPBQGAULP-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(NCc2ccccc2)s1 8940649 REBNJGPFIPUUTE-UHFFFAOYSA-N 441.607 4.511 0 40 IJAB Cc1ccc(COc2ccccc2/C=c2\sc3nnc(-c4cccc(C)c4)n3c2=O)cc1 9189338 JQRUEFVRPVAVBJ-HAHDFKILSA-N 439.540 4.562 0 40 IJAB CN(c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 9601222 VGFFDOZKQOMHDM-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB CCCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1-c1ccncc1 9669414 VBFDVMWZQKUFFJ-UHFFFAOYSA-N 437.491 4.706 0 40 IJAB COc1ccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)cc1 9679088 UHDGXDIUQFQCHC-QHCPKHFHSA-N 425.444 4.533 0 40 IJAB CC(C)c1ccc(CNc2nc(NCc3ccc(C(C)C)cc3)n(S(C)(=O)=O)n2)cc1 9847142 KDIHCDIZRNCKIK-UHFFFAOYSA-N 441.601 4.557 0 40 IJAB CC[C@@H](Oc1ccccc1C)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241755 XSOKJDMCCYXYKW-FCHUYYIVSA-N 430.552 4.834 0 40 IJAB CCCc1cc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1 12411436 QLQHHOZTHPKKTL-UHFFFAOYSA-N 430.430 4.896 0 40 IJAB CC[C@H]1CCCCN1C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12620061 ZNICWSZVUHGYDM-KRWDZBQOSA-N 435.446 4.792 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 12711406 UXMDYSWLLGCSIR-UHFFFAOYSA-N 440.975 4.866 0 40 IJAB CC(C)C(=O)Nc1cccc(CNC(=O)c2ccccc2N(C)C(=O)c2cccs2)c1 12743316 CUTBDSGZNBPHID-UHFFFAOYSA-N 435.549 4.549 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc4ncccc34)cc2)cc1 12764977 IEEQXVVWPFXJDL-UHFFFAOYSA-N 431.517 4.621 0 40 IJAB CN1CCN(/N=C2\CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC=C(C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)CC1 12859689 ODDWMTINKZQETM-AOGVHHJVSA-N 449.639 4.572 0 40 IJAB CS(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)ccc1Cl 12913298 DGRXJDJONXPGEO-UHFFFAOYSA-N 446.937 4.543 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CSc1ncnc2sc(C)c(C)c12 12920716 BCHQLHRHHRCDSW-UHFFFAOYSA-N 437.594 4.519 0 40 IJAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 12931241 SYADUKDZDMSAJZ-QGZVFWFLSA-N 448.013 4.637 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)cc1C 12948608 XRWVMIJWQJXGCU-LLVKDONJSA-N 425.710 4.775 0 40 IJAB O=C([C@@H](Sc1nnc(Nc2ccccc2Cl)s1)c1ccccc1)N1CCOCC1 13163361 WHZZEXRLWPPRIZ-KRWDZBQOSA-N 446.985 4.627 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccoc4C)o3)cs2)cc1 13163902 SHBMTOJLPJKYQA-UHFFFAOYSA-N 426.523 4.876 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCC(Nc2cccc(Br)c2)CC1 13838509 IXRWEOQTNHCHEG-UHFFFAOYSA-N 445.382 4.868 0 40 IJAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C)c1ccccc1 13870698 RNUCEOGTYRYCKX-HUUCEWRRSA-N 430.961 4.578 0 40 IJAB CCOc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)CC)CCC3)cc(OCC)c1OCC 17247756 WXJAYRVDAIJLRZ-UHFFFAOYSA-N 440.540 4.824 0 40 IJAB Cc1ccc(CN2CCc3c(nc(-c4ccccn4)nc3NCCCOC(C)C)C2)cc1 19210382 CHQAQNPXEPPKDJ-UHFFFAOYSA-N 431.584 4.632 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccncc2)C1 19447292 NABIQTKDYVZJJO-NDEPHWFRSA-N 441.575 4.596 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc(C2CCN(C(=O)c3nccn3C)CC2)n1 19687615 WDKBRWDUNKTMMU-UHFFFAOYSA-N 442.485 4.753 0 40 IJAB Cc1nc(C2CCN(C(=O)CC3CCCCC3)CC2)nc2c1CCCN2Cc1ccccn1 19705720 IOXFUQDPFZNROH-UHFFFAOYSA-N 447.627 4.809 0 40 IJAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 19937635 GHYCCBMLGIQMMI-UHFFFAOYSA-N 442.224 4.944 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449507 FWBWOTGWBWCIIW-CQSZACIVSA-N 444.915 4.871 0 40 IJAB CCOc1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3cccc(C)c3n2)c1 21099948 IKKMJTGKKZFOJQ-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB COc1cccc(Cn2nccc2NC(=O)CCc2ccc(-c3ccccc3F)o2)c1OC 21677907 FBLVUCKWFLRANZ-UHFFFAOYSA-N 449.482 4.919 0 40 IJAB Cc1ccc([C@@H](C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)o1 23955706 IWLXGMNJERNEGH-GOEBONIOSA-N 426.586 4.723 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1nc2c(C)cccc2s1 32824583 XSCGYTJQDRTKBM-HNNXBMFYSA-N 429.929 4.510 0 40 IJAB CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 35154391 FDBHCGISMXMFBD-MFKUBSTISA-N 447.336 4.774 0 40 IJAB COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN(Cc2ccco2)C4)cc1OC 41669357 XOBOIBSSVQOUNL-UHFFFAOYSA-N 433.460 4.731 0 40 IJAB biogenic COc1cc(C)ccc1Oc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cn1 48235785 RVXRRWVEFBYQHE-UHFFFAOYSA-N 441.528 4.777 0 40 IJAB CC(C)CCn1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2ccsc2c1=O 57426047 MLCVDQQZDFBVJL-QGZVFWFLSA-N 443.638 4.734 0 40 IJAB c1ccc(COc2ccc(-c3noc(CN4CCN(Cc5ccccc5)CC4)n3)cc2)cc1 57427799 QOLOTBYKCQSEIR-UHFFFAOYSA-N 440.547 4.633 0 40 IJAB O=c1n(Cc2cccc(C(F)(F)F)c2)nc2nnc(-c3ccccc3)c(-c3ccccc3)n12 57742642 QZTOVOHDAQTGJS-UHFFFAOYSA-N 447.420 4.687 0 40 IJAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc2[nH]ccc12 58393481 ZOPWIPZLIPNBHF-UHFFFAOYSA-N 439.471 4.615 0 40 IJAB O=C(OCc1csc(Br)c1)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1 61279945 ZEBXXMSTWHADBE-LBPRGKRZSA-N 449.292 4.884 0 40 IJAB O=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(Cc2c(F)cccc2Cl)CC1 69842486 WLBJATSDSYOELI-QHCPKHFHSA-N 436.999 4.889 0 40 IJAB Cc1ccc(CC(=O)N2CCC([C@H]3CCCCN(Cc4ccccc4)C3=O)CC2)cc1C 72372046 VPMLXLIBZJZXFG-AREMUKBSSA-N 432.608 4.913 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@H]3c3cc(Nc4ccc(F)cn4)cc(C)n3)c2c1 72372753 QYRVSFRGEBVJEH-NRFANRHFSA-N 430.487 4.830 0 40 IJAB CN(CCCNC(=O)COc1ccc2ccccc2c1Br)c1ccccc1 218908062 BBPNXHAZPDEMQF-UHFFFAOYSA-N 427.342 4.624 0 40 IJAB COc1ccc(-c2noc(CN(C)C(=O)c3ccccc3SC(C)C)n2)c(OC)c1 219659694 XTVZFIUGYTYDTG-UHFFFAOYSA-N 427.526 4.527 0 40 IJAB CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2)CC1 219999355 YQKBKYHTEZRDBC-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)c1 222708900 ACSZCAJIAQPSEU-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223316956 WRDLNFBYKRCFQZ-LJQANCHMSA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224061286 OYAHTKXGYIBAJA-VWLOTQADSA-N 438.612 4.920 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 224079731 AKMKFPIJGDMVOI-INIZCTEOSA-N 434.552 4.530 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccc(C)c3)cc2)cc1 224086242 QBZTYSYWYKEYHO-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224244508 GEVHYZMRFJLGPY-SFHVURJKSA-N 433.017 4.930 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N(C)Cc3ccccc3F)ccc2C)cc1 224505746 MHHLEJFSYBHSPW-UHFFFAOYSA-N 440.540 4.540 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)c1 224550557 WZLVIXSXQZSZOG-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)c1 224574334 DLGQRHFUXMLVRY-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 225160513 JSGIGNXZWWMZKD-HXUWFJFHSA-N 445.003 4.978 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225349686 GDKNRJZTJNDPHN-RBUKOAKNSA-N 428.598 4.509 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 225424061 PAAVQWVJBQBCCC-QHCPKHFHSA-N 426.626 4.604 0 40 IJAB O=c1sc2cc(S(=O)(=O)NC3CCCCCCC3)ccc2n1Cc1ccccc1 225748024 GSDBFCJPYZLPLI-UHFFFAOYSA-N 430.595 4.503 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4ccccc4F)C3)cc2N1 248193680 NJACFMAUYXMWJH-DOPJRALCSA-N 438.469 4.986 0 40 IJAB O=C(N1CCC[C@@H](Cc2nccn3cccc23)CC1)C1(Cc2ccccc2)CCOCC1 257277917 OAASIMGFKUSUDT-JOCHJYFZSA-N 431.580 4.545 0 40 IJAB Cc1cnc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4cccc5[nH]c(C)c(C)c45)CC3)o2)cn1 257301596 RZBPQRLMKWEKQB-IYARVYRRSA-N 444.539 4.637 0 40 IJAB Cc1nc2c(n1C(C)C)CN(C(=O)c1ccoc1)CC21CCN(Cc2ccccc2)CC1 306131487 KGCNZYFLCDQSMN-UHFFFAOYSA-N 432.568 4.555 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2c(C)cccc2Cl)cc1OC 408619606 KBIUWUIVNLATEZ-UHFFFAOYSA-N 445.684 4.913 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 408705426 FOPHKTJCWLTQNG-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1 409169797 RNGLIIFWEFYZEZ-LICLKQGHSA-N 432.295 4.611 0 40 IJAB Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 542084312 DJOIFCZZPHPNSR-GOSISDBHSA-N 449.576 4.570 0 40 IJAB COCCOc1ccc(C(=O)N2CC[C@H](c3cc(Nc4cccc(F)c4)cc(C)n3)C2)cc1 585260815 GFVHIBKGWAYAOX-FQEVSTJZSA-N 449.526 4.928 0 40 IJAB O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCC1 674960 IDGZHLQSXYVYNM-GJZGRUSLSA-N 443.267 4.542 0 40 IJAB O=S(=O)(Nc1cnc2ccccc2c1)c1cc(Br)ccc1Br 848182 RVTDMPJYGXGRFM-UHFFFAOYSA-N 442.132 4.561 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccncc2)cc1 1468050 DNVBJLPKBONOHX-UHFFFAOYSA-N 436.924 4.966 0 40 IJAB CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)nc(N)c23)CO1 2254480 CLENGINBORWBBE-AWEZNQCLSA-N 449.001 4.755 0 40 IJAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(c3ccccc3)N(C)C(=S)N2C)cc1 2616079 OCVGZQXDEGAEEZ-DEOSSOPVSA-N 443.572 4.948 0 40 IJAB [O-][n+]1onc(-c2ncc(C(F)(F)F)cc2Cl)c1-c1ncc(C(F)(F)F)cc1Cl 3116723 HMLNWUKGVZVOMZ-UHFFFAOYSA-N 445.106 4.776 0 40 IJAB CCN(CC)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 3400175 YWLDIGZSVGIFIE-UHFFFAOYSA-N 430.961 4.557 0 40 IJAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 6238765 NTGWMMGRAKWMNW-UHFFFAOYSA-N 427.548 4.911 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C 8826121 YOAWLQJVQAAAHX-FQEVSTJZSA-N 429.561 4.541 0 40 IJAB Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(Cl)c4C)c3C)ns2)cc1C 8831160 UNEPUQIYBHXRCZ-UHFFFAOYSA-N 438.944 4.925 0 40 IJAB aggregator Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2)c1 9063035 CUDXNFQXGMXSHB-UHFFFAOYSA-N 433.596 4.908 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9196875 ZLMYXLWGGGRYPE-RTBURBONSA-N 427.961 4.509 0 40 IJAB COc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1OC 9205170 FWFDBXYTVUBAKW-HNNXBMFYSA-N 425.485 4.592 0 40 IJAB CC[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 9258977 KHLSZAZZBCYBCW-DQPIFXJKSA-N 440.521 4.548 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCCc4ccccc4)CC3)C2=O)cc1 9287913 BDNOOOWNKIDZOU-RUZDIDTESA-N 434.580 4.842 0 40 IJAB O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1Cl 9436016 RBRQECKVZGPYJN-KRWDZBQOSA-N 435.705 4.645 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 9540252 JYWAETXBJOQTJO-XMMPIXPASA-N 436.511 4.753 0 40 IJAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 9670172 KSHIJSFMIRGIAS-UHFFFAOYSA-N 430.913 4.616 0 40 IJAB CCOc1ccc(C(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc1OCC 9713801 KQZPJSFFNKUPSB-UHFFFAOYSA-N 429.517 4.535 0 40 IJAB O=C(CCCOc1ccc(Br)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9788994 IVUOJAVVGKBCCX-LJQANCHMSA-N 446.341 4.743 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cccc(Cl)c1Cl)S(C)(=O)=O 10313846 GNDAXJUGMFRDKI-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CCOc1ccccc1-c1noc(CSc2nnc(-c3ccc(Cl)cc3)n2C)n1 11472036 FUJUTVXERIUGHI-UHFFFAOYSA-N 427.917 4.877 0 40 IJAB C[C@@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 12383209 RJVQLNZDMQEKTD-DDSJAARSSA-N 445.518 4.771 0 40 IJAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@@H](C)O[C@H](C)C2)o1 12419108 XOGCSQMPGBBIPW-HZPDHXFCSA-N 446.956 4.750 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 12468574 IBTVECZJKBMLHS-RTBURBONSA-N 431.521 4.747 0 40 IJAB CC[C@H](CCNC(=O)c1cc(C)nc2ccccc12)NC(=O)c1cc(C)nc2ccccc12 12637764 ZXJXJNWJTUNNBI-LJQANCHMSA-N 440.547 4.728 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)Nc1ccc2nc(N3CCOCC3)sc2c1 12693616 VZHUBZJTKLRDEU-UHFFFAOYSA-N 445.544 4.817 0 40 IJAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 12696257 UXYGMFTYLAESNQ-MAUKXSAKSA-N 444.906 4.664 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(F)c1)OCc1ccccc1 12920263 UTXACMHSEUGEFY-QHCPKHFHSA-N 431.467 4.783 0 40 IJAB CSc1ccc(-c2noc(Cn3ccn4nc(-c5ccc(Cl)cc5)cc4c3=O)n2)cc1 16842707 ONFCSORZUFPCIE-UHFFFAOYSA-N 449.923 4.637 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1Cl 17098683 SUTILRFINRSQGP-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB Cc1cccc(C(=O)N2CCC(c3nc(-c4ccncc4)ncc3-c3ccncc3)CC2)c1 19234396 BTYAFYJLJCPYNI-UHFFFAOYSA-N 435.531 4.929 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)CC3CCCCC3)C2)nc2c1CCCN2Cc1ccccn1 19706756 WZVZXRAIFXTJRW-QFIPXVFZSA-N 447.627 4.809 0 40 IJAB COc1ccccc1OCc1nnc(SCC(=O)c2ccc(Cl)cc2Cl)o1 19927420 YFLWIPTYCZKJBX-UHFFFAOYSA-N 425.293 4.939 0 40 IJAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCCC2=O)cc1 20111910 JHDKXEYXKZBANI-UHFFFAOYSA-N 437.392 4.779 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2)c1ccccc1 21973862 REMZHYFRFLTBKI-SFHVURJKSA-N 430.504 4.520 0 40 IJAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)Cc1ccccc1N1CCCC1 23241099 DIJKYJFLHWQXPL-UHFFFAOYSA-N 441.579 4.691 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26089772 JVCIZZHFQZDGKN-KRWDZBQOSA-N 449.601 4.677 0 40 IJAB CCN(CC)[C@@H](CNC(=O)c1cc(=O)c2cc(C)c(C)cc2o1)c1ccccc1Cl 28288997 XKKAXRQXJANOTI-FQEVSTJZSA-N 426.944 4.876 0 40 IJAB COCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1 28363141 RXVBPMUNXBPNLC-UHFFFAOYSA-N 437.352 4.629 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3c(F)cccc3F)cc2)cc1 33701296 OTMJUHZHRHTDML-UHFFFAOYSA-N 430.476 4.645 0 40 IJAB COc1ccc(S[C@H](C)C(=O)NCCSCc2ccccc2Cl)cc1OC 38755093 FTUNYISSDBVRKS-CQSZACIVSA-N 426.003 4.887 0 40 IJAB Cc1ccc(CN(C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)C(C)C)o1 40154995 LBTGDQCMMYLFGN-UHFFFAOYSA-N 433.430 4.512 0 40 IJAB Cn1c(=O)c2c(-c3cccc(Oc4ccccc4)c3)cc(-c3cccs3)nc2n(C)c1=O 44974146 FSWWNQWLAUBUQE-UHFFFAOYSA-N 441.512 4.820 0 40 IJAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ccsc2c1=O 57426450 CLANXXDTVYRKKO-UHFFFAOYSA-N 437.974 4.651 0 40 IJAB CCc1nnc2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3n12 64949108 KGDUEMYWTLALJM-UHFFFAOYSA-N 431.443 4.590 0 40 IJAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 69188429 ZUNNLZYGTPBIRV-BBATYDOGSA-N 429.294 4.903 0 40 IJAB O=C(NC1CC1)c1ccc(CN(C(=O)c2ccc(Sc3ccccn3)cc2)C2CC2)cc1 70013367 GBUSQGRTJBDPBB-UHFFFAOYSA-N 443.572 4.930 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2C2CCCCCCC2)[C@@H](c2ccc(S(C)(=O)=O)cc2)S1 71285685 JFXYWVNYFHCFPL-LJQANCHMSA-N 433.599 4.751 0 40 IJAB CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(N[C@H](C)c3ccccc3)c(Cl)c2)cc1 72038823 SSHJFKVIQIOTBS-OAHLLOKOSA-N 443.956 4.674 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)n1 72354015 HDEIKQTTXHNDNO-IBGZPJMESA-N 434.971 4.866 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CCCN(C(=O)c3ccnn3C)C2)n1 72354093 KFZHSFDFJDNSDK-IBGZPJMESA-N 442.485 4.753 0 40 IJAB CC(C)N1CCC[C@H](c2cccc(CC3(C(=O)NCCc4ccccc4)CCOCC3)c2)C1 72372245 KQDWKMACJWGCBB-MHZLTWQESA-N 448.651 4.973 0 40 IJAB C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)Nc1cccc(C[S@@](=O)Cc2ccccc2)c1 78974407 UCEXSKLXQPTKLT-FZEVHQGJSA-N 444.597 4.577 0 40 IJAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1C 84057830 ZMNATULUQQWHMQ-GOSISDBHSA-N 430.291 4.516 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2cnn(-c3ccncc3)c2C)c2ccccc2)c1 95448033 LRIWXKJEYOVJTG-DEOSSOPVSA-N 440.503 4.729 0 40 IJAB COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c(OC)c1 96116272 SOUGXGGJQINUAS-KRWDZBQOSA-N 444.439 4.624 0 40 IJAB biogenic COc1cc([C@@H]2C3=C(O)CCCC3=Nc3sc(C(C)=O)c(N)c32)cc(OC)c1OC 102594740 NVUDPOVWVAWLJJ-MRXNPFEDSA-N 428.510 4.773 0 40 IJAB S=C1N[C@]2(CCS1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12 102863339 ZUFRAGCJQDPYPI-LPHOPBHVSA-N 446.395 4.658 0 40 IJAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 223110363 ZKIVCJFHSXYQLD-GOTSBHOMSA-N 446.576 4.876 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21 223116562 QXEMZKNVQRSYLM-UHFFFAOYSA-N 440.352 4.973 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 223123490 DCCGBKWDOMOHCW-OALUTQOASA-N 436.527 4.690 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccn1 223133165 WVHYDIQSDSQBMN-XMMPIXPASA-N 449.982 4.647 0 40 IJAB CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 223268563 FSXJYBNNNIXIMU-INIZCTEOSA-N 438.574 4.801 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 223272913 JAWDQKHKUYKMMF-IBGZPJMESA-N 430.589 4.783 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223516753 ZSRZWLZQGMJEDE-LJQANCHMSA-N 447.044 4.949 0 40 IJAB CC(C)(C)c1ccccc1OCCNC(=O)COc1ccc(Br)cc1Cl 223704836 LVKXHROPOOPUOO-UHFFFAOYSA-N 440.765 4.974 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl 223876854 MTNFFNAXZFQMGR-GFCCVEGCSA-N 445.749 4.882 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccc(C)cc1 224127583 APSSLNPCOVCVQX-UHFFFAOYSA-N 446.547 4.554 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 224241849 ACAHBPNULMPWEJ-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224533645 MFHMUZZBPYMQLE-VGOFMYFVSA-N 430.888 4.932 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)c1 224552515 ASIOLVRYBZXFDI-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 224632657 DIGUFTXRTKEEBK-IBGZPJMESA-N 430.976 4.749 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 224942096 QALYZNBVZHVNIW-QHCPKHFHSA-N 426.626 4.709 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225040304 XJYRIHSOWFHXKL-UXHICEINSA-N 445.003 4.976 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 225165316 WDDDWNCDOVVAEJ-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1NC(C)=O 225629128 NNNHZZAKNSIVBW-UHFFFAOYSA-N 449.779 4.584 0 40 IJAB CCOC(=O)C1(c2ccc(NC(=O)c3ccccc3Nc3nc(C)cc(C)n3)cc2)CC1 225916442 HYLFYQUUKVCUGS-UHFFFAOYSA-N 430.508 4.684 0 40 IJAB C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccccc3)n2)C1 225928157 TWMWIFDGDUNQDU-GOSISDBHSA-N 433.581 4.992 0 40 IJAB Nc1nc2c(Br)cc(NC(=O)c3ccc(Br)cc3)cc2s1 226310363 LECQCQRCYQCXSO-UHFFFAOYSA-N 427.121 4.656 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257202845 ANQZIMDPPHGLDV-FQEVSTJZSA-N 440.927 4.978 0 40 IJAB Cc1nc(C)c(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3ccncc3)CC2)o1 257259439 KYJGFMAIQKMIOZ-KESTWPANSA-N 433.556 4.971 0 40 IJAB O=C(COc1ncnc2ccccc12)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257317447 VJTYYWWQXNZKDO-OAQYLSRUSA-N 448.910 4.605 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(C)=O 408593732 NFSWDIIMIZLKLT-UHFFFAOYSA-N 436.839 4.517 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O)Nc1ccccc1 408602376 NBEWABQKODCCCQ-YBFXNURJSA-N 440.427 4.900 0 40 IJAB CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)N(C)C1=S 409036772 BIMGDHKQANXHKI-PDGQHHTCSA-N 445.382 4.756 0 40 IJAB Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 542084319 DJOIFCZZPHPNSR-SFHVURJKSA-N 449.576 4.570 0 40 IJAB Cc1cc(Nc2nc(C)cs2)nc([C@H]2CCCCN2C(=O)/C=C/c2csc(C)n2)n1 585290749 DRALTSGWBKUVFQ-IWAYRVGRSA-N 440.598 4.825 0 40 IJAB C[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)c1cccc(NC(=O)Cc2ccccc2F)c1 611922688 OXFWGYNNFTXCML-QGZVFWFLSA-N 448.494 4.659 0 40 IJAB C[C@@H](C(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(-c2ccccc2)c(F)c1 1889103556 SITNUWBOVRHZQP-CTNGQTDRSA-N 430.523 4.761 0 40 IJAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 1365845 QGSGYWFQMJRWQF-SFHVURJKSA-N 440.487 4.842 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc4ccccc34)N2C(=O)CN1C1CCCC1 2101723 NSFYPVTUDLIEBT-LBNVMWSVSA-N 449.554 4.949 0 40 IJAB biogenic CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OC 2256076 SQVNKXFYOTVTGO-HXUWFJFHSA-N 448.500 4.797 0 40 IJAB O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3270153 IZXIRXPIWRVFSV-UHFFFAOYSA-N 449.212 4.552 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NCc1ccccc1 3299825 DPQOYTFEGBBOFM-UHFFFAOYSA-N 426.611 4.844 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1 3468541 NEIPTVVQKRQMLJ-UHFFFAOYSA-N 436.368 4.820 0 40 IJAB O=C(Nc1ccccc1)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 8752922 OUSHCRNDTJQPSX-UHFFFAOYSA-N 440.469 4.675 0 40 IJAB COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 8753165 YPVVFBBOGMLRPN-GOSISDBHSA-N 445.494 4.784 0 40 IJAB CCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3cccnc3)C[C@H]21 8951757 KCIHHYYDCRDIMW-NLFFAJNJSA-N 431.492 4.740 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1C 9253128 NPQSBUGKBYKJGK-UHFFFAOYSA-N 431.517 4.508 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)S2 9294975 FUQOUMUBGSTDII-OALUTQOASA-N 427.961 4.590 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1 9427475 MEEQERIMJCWYNI-UHFFFAOYSA-N 445.610 4.976 0 40 IJAB O=C(Nc1ccccc1F)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9593831 ZBICHAAMRJSZCQ-PMACEKPBSA-N 449.486 4.621 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ncc(C)s2)c1 9642114 MAMMSINWBXODCM-UHFFFAOYSA-N 435.958 4.572 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903569 PTJUOAFHMRMAPT-OAHLLOKOSA-N 430.913 4.547 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1C 10119420 ZRSVVMIIVNKWLJ-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB COc1cc(OC)c(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)cc1Cl 10225395 SLFFFVRJNLUAIF-UHFFFAOYSA-N 427.932 4.657 0 40 IJAB Cc1cc(Br)ccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12772753 NCLWLYZNIMGEJW-UHFFFAOYSA-N 440.341 4.836 0 40 IJAB C[C@H](Sc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)C(=O)N1c2ccccc2C[C@H]1C 12979044 JYZDKWBDHJAOHG-KFWWJZLASA-N 427.501 4.807 0 40 IJAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1c(-c2ccccc2Cl)noc1C 13000245 CORUFPFUGSLWBI-UHFFFAOYSA-N 433.842 4.682 0 40 IJAB Cc1ccc(CN(C)C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(C)c1 13128819 HLWYFNDWWWHZBS-UHFFFAOYSA-N 442.894 4.769 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)Oc1ccccc1Cl 13870813 FTMKTHJOVDQJMF-ZDUSSCGKSA-N 434.924 4.961 0 40 IJAB CCOC(=O)C1=C(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)NC(=O)N[C@@H]1C 14357101 LJVKBCLFUUEOTK-OAHLLOKOSA-N 449.532 4.619 0 40 IJAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14399615 XBJUYTRIYRZNPP-SFHVURJKSA-N 444.597 4.565 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1 14792561 HLKZPQRYOXZMMV-SFHVURJKSA-N 427.504 4.557 0 40 IJAB Cc1ccc(C(=O)CSc2nc(=O)n(-c3ccc(Cl)cc3)c3c2CCC3)cc1F 15840490 XSLOEXNOLCTVOT-UHFFFAOYSA-N 428.916 4.797 0 40 IJAB Cc1cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCCC3 16042375 ZOLCSTLPKCEHCB-GOSISDBHSA-N 443.540 4.825 0 40 IJAB biogenic CCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCc4cccc(F)c4)CC3)C2=O)cc1 18218008 WNRWXCIOLYBXKN-DEOSSOPVSA-N 438.543 4.591 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccc2c(c1)OCCCO2 18485497 RVHOVZHUEKMRAQ-UHFFFAOYSA-N 436.533 4.648 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1 19022325 UOAPZXXVXYVEJI-HNNXBMFYSA-N 430.430 4.560 0 40 IJAB Cc1ccc(-c2ccc(C[C@]3(C(=O)N(C)C)CCCN(C(=O)c4ccccn4)C3)cc2)cc1 19212428 HQCNEXCFTBTWBG-MUUNZHRXSA-N 441.575 4.610 0 40 IJAB COc1ccccc1NC(=O)[C@@H]1CCN(C)[C@H]1[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 19590204 ACETWTLARMWFKV-LEEZEASISA-N 442.003 4.520 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2cccc(F)c2)nc(C2CC2)n1 19592099 UCVDUKBQPADGHC-JOCHJYFZSA-N 443.526 4.659 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)[C@@H]3CC(=O)Nc4ccccc43)c2)cc1 19690694 JDXHZAYNHCDYIX-RCZVLFRGSA-N 441.531 4.855 0 40 IJAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)c1 20152732 LVIAWLOBQQBUSS-UHFFFAOYSA-N 427.309 4.606 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 20457043 GHHJLWZLVGARIV-GOSISDBHSA-N 442.968 4.721 0 40 IJAB O=c1c2ccccc2n2c(-c3ccc(C(F)(F)F)cc3)nnc2n1Cc1ccc(F)cc1 20483990 DNOJHYCOWFIPTJ-UHFFFAOYSA-N 438.384 4.917 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 23142814 BUQUTUPGCXTRMB-SFHVURJKSA-N 449.942 4.611 0 40 IJAB Cc1ccccc1-n1c(SCCN2C(=O)CCC2=O)nnc1-c1ccc(C(C)(C)C)cc1 24757583 JCVNNHBXBKDKHG-UHFFFAOYSA-N 448.592 4.781 0 40 IJAB CC[C@H](C)c1ccccc1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 26780774 SLQHSBJYRJOGGC-GHTZIAJQSA-N 436.518 4.781 0 40 IJAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(COCC(F)(F)F)cc1 32869111 UGQKJXWAHARXHP-UHFFFAOYSA-N 428.838 4.508 0 40 IJAB COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1 35325499 OCOUMWAPOFIDBD-INIZCTEOSA-N 430.382 4.677 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@@H]2C(=O)Nc1ccc(F)c(Cl)c1 44919088 AOJUWRBDPALSIQ-QGZVFWFLSA-N 428.851 4.661 0 40 IJAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5)oc4C)ccn3n2)cc1 64977450 FXBQSUFLXPEQTF-UHFFFAOYSA-N 426.476 4.573 0 40 IJAB CCOCCCNCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 84801318 ZSIZYDJKPFNRDV-AOSIDENFSA-N 431.580 4.826 0 40 IJAB CC(C)c1ccccc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929335 AUVXLEDILFOJEZ-XMMPIXPASA-N 426.520 4.772 0 40 IJAB O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 96103463 CGANETHNAVQDFZ-JOCHJYFZSA-N 443.927 4.835 0 40 IJAB CC(C)CNC(=O)C[C@H]1CC2(CCN(C(=O)C3CCCCC3)CC2)Oc2ccccc21 96243366 UQOWVGTWIYHSCD-NRFANRHFSA-N 426.601 4.657 0 40 IJAB C[C@@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)[C@@H]1C[C@@H]2CC[C@@H]1C2 100562730 OELLNEOIZQVBDK-SRABZTEZSA-N 428.458 4.970 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220733154 VPQUUPQWOKSWSH-KRWDZBQOSA-N 433.332 4.624 0 40 IJAB CC[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222809390 JDGFDQNAZNTUEP-QFIPXVFZSA-N 444.984 4.663 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 223463390 MTEWJHJASJHECQ-SFHVURJKSA-N 430.976 4.615 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Cl 223683297 LGNPYQUPEJKBRQ-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl)N1CCc2ccccc21 224020543 DEDUALKKDUUNCV-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CSc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c1 224156037 OKZCIIXERKOVNL-UHFFFAOYSA-N 430.526 4.625 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 224544792 POSHOZQCHRHBEE-XMMPIXPASA-N 438.612 4.943 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224547306 GKMSGORKQRZVOM-JOCHJYFZSA-N 430.589 4.639 0 40 IJAB COc1ccc(-c2cnc(CCC(=O)NCc3ccc(Cl)cc3Cl)o2)c(OC)c1 224865571 GCAGBPHFXWLSBQ-UHFFFAOYSA-N 435.307 4.915 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225364323 WDVJWGWOLDUXQW-QHCPKHFHSA-N 442.625 4.819 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 225446298 KKUFLQQLCMRARZ-LEWJYISDSA-N 432.564 4.593 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225545509 CIZDDXMPIDYLTN-NQIIRXRSSA-N 430.976 4.749 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)C(=O)O)n[nH]1 408631807 LUYYOCXBCWUOFB-YBEGLDIGSA-N 447.900 4.675 0 40 IJAB Cc1cc(C)cc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)c1 409085648 FCPLOWKAUQUNNU-WJPUGNRLSA-N 426.479 4.594 0 40 IJAB Cn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc21 409413474 BBBCUVRVWQGBDA-UNWVGDKSSA-N 431.624 4.923 0 40 IJAB O=C(N1CC[C@@H](c2ccccc2Cl)S(=O)(=O)CC1)C1(c2cccs2)CCCC1 575414896 PGMAIPORBSQORO-SFHVURJKSA-N 438.014 4.602 0 40 IJAB COCc1ccc(C(=O)N2CCC(Cc3ccccc3-c3cccs3)(C(N)=O)CC2)cc1 585166472 SHNWFNIZYGSQBP-UHFFFAOYSA-N 448.588 4.512 0 40 IJAB CCCCN(Cc1ccccc1)C[C@H](O)COc1ccccc1C(=O)Nc1ccccc1 601014384 HDZDJWDOTXGGFA-DEOSSOPVSA-N 432.564 4.981 0 40 IJAB O=C(N[C@@H]1CCN(C(=O)C2CCCC2)C1)c1csc(-c2ccc(Cl)cc2Cl)n1 675564753 KSHWVEJMBSEOTR-CQSZACIVSA-N 438.380 4.638 0 40 IJAB O=C(NC[C@@](O)(c1cccc(C(F)(F)F)c1)C(F)(F)F)c1ocnc1-c1ccccc1 1136984549 NXVWCQSCAMOQOP-GOSISDBHSA-N 444.331 4.540 0 40 IJAB COc1cccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc(Br)cc3)s2)c1 1378954 MDRFMXCMTNEDJG-UHFFFAOYSA-N 446.326 4.727 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(F)cc1 1444261 XCYBYLZGQIBDSD-UHFFFAOYSA-N 430.464 4.867 0 40 IJAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 1750182 CADZAXGAQLYYLR-BLVKFPJESA-N 449.931 4.780 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)c1 2336990 BKSFOECYYFGFHG-DEOSSOPVSA-N 425.484 4.980 0 40 IJAB CCOc1ccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 2423221 LQZLEYHJJPLVBB-UHFFFAOYSA-N 430.504 4.940 0 40 IJAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ncc(C(F)(F)F)cc1Cl 3270279 DBWKSZDVRACWLV-UHFFFAOYSA-N 444.891 4.978 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nnc1-c1cccnc1 3362731 DSFUVESODSVCIP-SFHVURJKSA-N 429.549 4.781 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(F)cc2)c(C)c1 6142853 HTTUSCIIBOKZRK-UHFFFAOYSA-N 436.512 4.799 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(Br)cc3)o2)c1 8758629 MQUITKWKCIGAKW-LBPRGKRZSA-N 446.326 4.821 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)N(C(C)=O)c2ccccc2CC3)cc(OC)c1OC 8856839 PGKASUVJYARXEZ-UHFFFAOYSA-N 446.503 4.748 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4c5ccccc5C[C@@H]4C)o3)cc2C1 8900515 JWBJNJSTDGWOGK-KBPBESRZSA-N 425.579 4.993 0 40 IJAB COc1ccc(-c2csc(NC(=O)CSc3nnc(C)n3C3CCCCC3)n2)cc1 8919510 WHKLAAFCHYLAQF-UHFFFAOYSA-N 443.598 4.955 0 40 IJAB Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)o1 8923618 IUXMFHNOBGRVDB-JOCHJYFZSA-N 430.287 4.902 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccccc1Cl)S2 9294985 FIWYDTFIZBIORY-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1 9526176 VHFUERAJODWVMZ-LJQANCHMSA-N 444.560 4.816 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc12 9672084 WIUKLOJMAZOTIR-UHFFFAOYSA-N 436.562 4.687 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-n2cccc2)cc1 9707837 QVLONFIYHBNODL-UHFFFAOYSA-N 432.553 4.526 0 40 IJAB CN(C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)[C@H]1CCCc2ccccc21 9727306 CNZJBRBDDVJNOD-NRFANRHFSA-N 429.545 4.661 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC(c2nc3ccccc3s2)CC1 9819280 QNCNWTIUKLPTJZ-UHFFFAOYSA-N 445.592 4.917 0 40 IJAB COc1cccc(C(=O)Nc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)nc3c2)c1 10120174 WVEBZRQAOYPMLC-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(Cl)c1)N(CCN(C)C)C3=O 10233055 GIWICIIEMRTGIN-LJQANCHMSA-N 431.319 4.515 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)NC(=S)N1 11215475 GAKWDJFLCCNLJM-QHCPKHFHSA-N 429.545 4.697 0 40 IJAB CCCOc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)nc(C)n1 12226413 GFZWRQPKFKDELH-UHFFFAOYSA-N 432.933 4.772 0 40 IJAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1C[C@@H]2CC[C@H](C1)C21SCCS1 12552281 GHDOLDGYJNBOOP-MQVJKMGUSA-N 439.046 4.728 0 40 IJAB CCOc1ccccc1-n1c(SCc2nc(CC(C)C)no2)nnc1-c1cccnc1 12606670 NYYYQEUQHAORPV-UHFFFAOYSA-N 436.541 4.602 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CCC2CCCCC2)c1 12630280 PIUJLXRVCAVCLA-UHFFFAOYSA-N 432.542 4.501 0 40 IJAB CCCOc1c(Br)cc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1OC 13001107 ZROJNLITQZBJON-UHFFFAOYSA-N 447.333 4.824 0 40 IJAB COc1cccc(-c2nc(CSc3nnc(-c4ccccc4Cl)n3N)cs2)c1 13113417 BCPRHYAFRHHAIA-UHFFFAOYSA-N 429.958 4.737 0 40 IJAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCC[C@H](c2nc3ccccc3s2)C1 13128097 CJQZWKAXSGXSLA-INIZCTEOSA-N 436.512 4.824 0 40 IJAB Cc1cccc(-c2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)n2C)c1 13148441 FJTNRIBFPZJAMC-CYBMUJFWSA-N 437.594 4.506 0 40 IJAB COc1ccc([C@@H](OC(=O)c2cc3sccc3n2C)C(=O)NCCc2ccccc2)cc1 13561529 WJOFMCUIIUPGSM-HSZRJFAPSA-N 448.544 4.505 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 13584937 XGBLAFHXIOARFV-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]2CCCN21 13591806 PGYPRCDEEGWUJY-HQQJGFCBSA-N 438.527 4.604 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 13674718 RVTBVDKQGPJQIM-MRXNPFEDSA-N 437.005 4.589 0 40 IJAB O=C(O)c1cc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)nc2c(Cl)cccc12 13856116 QMAKSQAMDMSAIZ-IRXDYDNUSA-N 432.863 4.709 0 40 IJAB CCOc1c(Br)cc(C(=O)O[C@@H](C)C(=O)c2ccc(F)c(F)c2)cc1OC 14358011 SZBKZGINBQTVOC-JTQLQIEISA-N 443.240 4.563 0 40 IJAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14849603 ZXOPMUSOPAJJGE-OAHLLOKOSA-N 443.334 4.768 0 40 IJAB COc1ccc(-c2ccc(CCC(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)o2)cc1 16234861 OHFCHVJEKLSFFF-GOSISDBHSA-N 430.508 4.688 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Cl)cc1C(=O)O 16384846 IFCUQLJBYPQDEC-QHHAFSJGSA-N 429.712 4.871 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(Cc4cnc(N(C)C)nc4)C3)noc2n1 19452109 RVCNFROBSCVTCL-OAHLLOKOSA-N 448.493 4.601 0 40 IJAB CCCn1cc(C(=O)N2CCC[C@H](c3noc4nc(CC)cc(C(F)(F)F)c34)C2)c(C)n1 19526036 PLTHKTMSXHYNQZ-AWEZNQCLSA-N 449.477 4.739 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1 19554520 CEYHMKRFJQVCQN-INIZCTEOSA-N 431.458 4.929 0 40 IJAB O=C(c1n[nH]c2c1CCC2)N1CCC[C@@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1 19687862 WORRQGQJBWBDFL-OAQYLSRUSA-N 440.469 4.880 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 20043255 RBOFTWGYQCWMAC-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)c1 20611624 LUOGTOHTTIKLCA-OAHLLOKOSA-N 433.346 4.715 0 40 IJAB Cc1cccc2sc(N(CCN3CCOCC3)C(=O)Cc3cccc4ccccc34)nc12 20742617 PTIZKCPIXWSOLE-UHFFFAOYSA-N 445.588 4.666 0 40 IJAB CN1CCc2c([nH]c3ccccc23)[C@@H]1CC(=O)C[C@H]1c2[nH]c3ccccc3c2CCN1C 20758161 STCPBUYCVAARLB-DQEYMECFSA-N 426.564 4.757 0 40 IJAB biogenic C[C@@H](NC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cc2ccccc2o1 22316853 ZLVYSXRCWPYUPW-GFCCVEGCSA-N 431.366 4.814 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22428169 IVOXPVMIEAWGLV-XMMPIXPASA-N 436.577 4.766 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 22512213 GFFUVBCVQBHSSE-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB Cc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)n3c2nc2ccccc23)cc1 23382084 RTALGDVRIZNABG-JOCHJYFZSA-N 428.467 4.601 0 40 IJAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 23507676 RZVJPGOLEMTDMI-AWEZNQCLSA-N 448.466 4.738 0 40 IJAB O=C(OCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(NC(=O)c2cccs2)cc1 24933990 QZGYTVMGCDWPDA-UHFFFAOYSA-N 434.517 4.593 0 40 IJAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)CC1 28022322 UHSCNDGKVQKVCH-UHFFFAOYSA-N 442.991 4.719 0 40 IJAB Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCOCC3)no2)cc1C 32623522 LKQUCEHHFPBFTG-RUZDIDTESA-N 447.579 4.885 0 40 IJAB CCOc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCCCC3)cc2)cc1 33296682 FIXRFGKOTCVJHB-UHFFFAOYSA-N 432.524 4.588 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)Cc1c[nH]c2ccccc12)C1CC1 35314386 SQUQMPLYEUSCGU-AREMUKBSSA-N 445.563 4.597 0 40 IJAB CC[C@H](c1nnc(S[C@@H](C)C(=O)N2[C@@H](C)CCC[C@H]2C)n1Cc1ccccc1)N(C)C 36383519 CMJQKJBYBWXGRB-YOUFYPILSA-N 443.661 4.609 0 40 IJAB O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCC[C@H](c2nnc3ccccn23)C1 40011934 BDFXREAZFXKTPD-NZQKXSOJSA-N 428.561 4.969 0 40 IJAB S=c1n(CN2CCN(c3ccccc3)CC2)nc(-c2cccs2)n1-c1ccccc1 57427851 ZOMNVDPAVFDQIB-UHFFFAOYSA-N 433.606 4.911 0 40 IJAB O=C(c1ccc2c(O)[nH]c(=S)nc2c1)N1CCC[C@H]1c1ccc(Br)cc1 63811034 PMEYBJDHWGBGEP-INIZCTEOSA-N 430.327 4.738 0 40 IJAB CC(C)c1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)cc1 67235728 BTXVOGABJSRQPY-UHFFFAOYSA-N 434.927 4.818 0 40 IJAB CCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(Cl)c3)c(Cl)cc2N)CC1 72229429 GJPODEOQVDLPGX-UHFFFAOYSA-N 427.763 4.623 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(N3CCCCC3)ncc2-c2cccnc2)C1 72338467 JRGHXVAYVDLXKU-NRFANRHFSA-N 445.542 4.688 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](c2nccnc2-c2cccc(Cl)c2)C1 72358692 YQACRRYPPIQSST-INIZCTEOSA-N 431.920 4.504 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1 72372745 SRPVZFLWBRUTSV-GOSISDBHSA-N 440.573 4.701 0 40 IJAB Cc1cccnc1Nc1nccc([C@H]2CCCN(C(=O)c3[nH]c4ccc(F)cc4c3C)C2)n1 72379942 UAKYOBXCHHMOKJ-KRWDZBQOSA-N 444.514 4.872 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)Nc1ccc(Cn2cncn2)cc1 79485630 HIOSRYCEIXYSEN-IBGZPJMESA-N 445.350 4.784 0 40 IJAB CCc1ccc2nc(NC(=O)N[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)sc2c1 83825570 ZDNWIQNORJCATP-CQSZACIVSA-N 435.958 4.552 0 40 IJAB COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100863400 AQPFGMRILAIOMH-LAQRGFTBSA-N 427.522 4.504 0 40 IJAB CCOC(=O)[C@@H](C(=O)CSc1ncc(-c2ccccc2)n1C1CC1)c1nc(C)cs1 103035076 MDROEQAFHRMYKC-IBGZPJMESA-N 441.578 4.658 0 40 IJAB O=C(O)COc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1 214796604 DOOSTDCKFSRSEV-LZYBPNLTSA-N 438.288 4.693 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223088742 VIRQPGNJKWNPEE-QHCPKHFHSA-N 442.625 4.722 0 40 IJAB COC(=O)c1ccc(Nc2ccc(Cl)cc2)c(S(=O)(=O)Nc2ccc(C)cc2)c1 223411787 WGGPYLDQPUMTBL-UHFFFAOYSA-N 430.913 4.979 0 40 IJAB COc1ccccc1N(CCCC(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O 223428811 OKKRYMZTKBNQRG-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCCC1 223458071 HQBRFOQNVGEBJC-GOSISDBHSA-N 446.638 4.609 0 40 IJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224562577 VJWNUJWAGRUEIW-QFIPXVFZSA-N 442.512 4.731 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 224591222 NLDFQDJDKGVFJV-SJORKVTESA-N 432.368 4.788 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cccc(Cl)c1 224639576 KAUCHJAWEAMUPR-QHCPKHFHSA-N 442.987 4.628 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 224965165 DISBIBVFVQQCCI-DEOSSOPVSA-N 438.612 4.613 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 225187866 PRTHANKAHBUMPO-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 225348671 KGNIBSQFKPQLJC-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 225424148 KXXSXEDQGRSREW-QHCPKHFHSA-N 426.626 4.604 0 40 IJAB CCCOC(=O)c1cc(N)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 225487663 ZLPSZEWXACNTOV-UHFFFAOYSA-N 429.564 4.747 0 40 IJAB CC(C)C(=O)N1CCC[C@H]2[C@@H]1C[C@@](C)(Cc1ccc(F)cc1)N2C(=O)Cc1ccccc1 257292393 QLGMFUXDIGBAGK-NLJOTIRTSA-N 436.571 4.618 0 40 IJAB COc1ccc(CCN2CCc3nc([C@H]4CCCN4C4CCCCC4)ccc3C2=O)cc1 257325931 WVBXKFUCRROKCX-AREMUKBSSA-N 433.596 4.801 0 40 IJAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4cccc5c4OCCO5)CC3)C[C@@H]21 257331700 XTWXTOKFSAACQN-NZQKXSOJSA-N 449.547 4.629 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1 260592125 POVVNRGDZSIUHY-PKTZIBPZSA-N 446.613 4.534 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)cc1 408700818 MLQOYFOAWATBKD-UHFFFAOYSA-N 440.590 4.506 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 409191296 UVNSQZURLGXLDJ-UDWIEESQSA-N 436.895 4.993 0 40 IJAB CCSc1ccc([C@@H](C)NC(=O)NC[C@H](O)COc2cccc(C(F)(F)F)c2)cc1 509542072 LVGCLCWRROIDGE-PBHICJAKSA-N 442.503 4.618 0 40 IJAB CC1(C)CC[C@@H]2C[C@H](NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c3cccc1c32 540635352 GWIDWOPIHWBMIO-GCJKJVERSA-N 433.552 4.581 0 40 IJAB Cc1ccc(-c2cccc([C@H]3NC(=N)Nc4nc5cc6c(cc5n43)OCCCO6)c2)cc1 639408287 ZTMILCJGMVZYMK-QHCPKHFHSA-N 425.492 4.670 0 40 IJAB O=C(COc1ccc(Br)cc1Br)N1CCCc2ccccc21 674089 SMIPJSWQESWLCS-UHFFFAOYSA-N 425.120 4.570 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 839599 WPFPCZSFCGBQOD-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 878925 NXVUBMXWPQWEIW-QFIPXVFZSA-N 435.593 4.831 0 40 IJAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc2ccccc2cc1O 896775 XAWMINFRHKXSGR-UHFFFAOYSA-N 430.533 4.505 0 40 IJAB Cc1cc(C(=O)OC(C)C)ccc1-c1ccc(/C=c2\sc3nc4ccccc4n3c2=O)o1 1098802 YUFYDFTUNGVTMB-XKZIYDEJSA-N 444.512 4.591 0 40 IJAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N4CCCC4)c4ccccc4n3)ccc2c1 2642369 GZUBUXPBQPSTKG-UHFFFAOYSA-N 440.499 4.843 0 40 IJAB O=C(COC(=O)Cc1cccs1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 3436766 BRNRAQIFWIMXIK-UHFFFAOYSA-N 427.334 4.903 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(-c2ccccc2F)n1N 3438702 FHWOHJJOCNJIKI-UHFFFAOYSA-N 427.549 4.776 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3Cl)c2)c1 3569755 ICHHODPBXPKHJR-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](O)c2ccc(Br)cc2)cc1 4647294 NXNQKEVQXWKHLM-FQEVSTJZSA-N 432.339 4.640 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)cc1 6511990 ZMAQZRDGMWQOPO-UHFFFAOYSA-N 443.590 4.525 0 40 IJAB biogenic O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8791701 LHPQSRRKPNSPDW-KGLIPLIRSA-N 429.303 4.675 0 40 IJAB biogenic COc1cc(C(=O)N[C@H](C)c2cccnc2)cc(Br)c1OCc1ccccc1 8861416 TWHAFTCFUKIGOX-OAHLLOKOSA-N 441.325 4.923 0 40 IJAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1 9225676 AMWLNUWVYURITJ-VWLOTQADSA-N 432.520 4.922 0 40 IJAB COc1ccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(C(C)C)cc2)cc1 9288860 QIBSHNSEOFFVPE-UHFFFAOYSA-N 427.508 4.773 0 40 IJAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9498469 ZISOLKBVHSHIAV-FQEVSTJZSA-N 441.528 4.767 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 9569143 JSHQGXJGZQPWRQ-UHFFFAOYSA-N 444.940 4.684 0 40 IJAB Clc1ccc(-c2nnc(SCc3nnc(-c4ccco4)o3)n2C[C@H]2CCCO2)cc1 9609700 PYAVHEUOHFIRSJ-OAHLLOKOSA-N 443.916 4.713 0 40 IJAB Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)s1 9727528 DXOLGMMVPNJXAD-UHFFFAOYSA-N 436.562 4.817 0 40 IJAB CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)c3ccncc3)n2)cc1 9847139 NFBUKHYWTTWMGN-UHFFFAOYSA-N 440.551 4.711 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1ccc(F)cc1 10233071 BDRVXFLQPNFNAL-OAQYLSRUSA-N 442.918 4.781 0 40 IJAB Cc1cccc(N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)c1C 12553921 XWODBAIJQBNVNT-UHFFFAOYSA-N 425.479 4.518 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCc3ccc(N4CCCC4=O)cc3)cc12 12568161 CVMCJBLLRVVKTH-UHFFFAOYSA-N 448.523 4.591 0 40 IJAB O=C(COc1ccc(Br)cc1)N1N=C(c2cccs2)C[C@H]1c1ccco1 12697914 PLXPQFOZRMDMDL-INIZCTEOSA-N 431.311 4.860 0 40 IJAB COc1ccc([C@H](CNC(=O)c2c(-c3ccccc3Cl)noc2C)N2CCCC2)cc1 12792127 NXIMAMIQTMDJIN-NRFANRHFSA-N 439.943 4.879 0 40 IJAB O=C1CCCN1c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1Cl 12914334 KGABQVGOTCHXBT-UHFFFAOYSA-N 425.746 4.636 0 40 IJAB CCCOc1ccc(OCCSc2nnc(-c3cccc(C)c3)n2CCC(=O)O)cc1 12978171 JFEXXUUIOCOSOA-UHFFFAOYSA-N 441.553 4.688 0 40 IJAB O=C([C@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)c1ccccc1)N1CCOCC1 13163989 FPUFGJQPQZBRGE-RCZVLFRGSA-N 445.588 4.551 0 40 IJAB C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1)C(=O)O 13579293 KRDQCHIMJDHOHS-XMXAVACDSA-N 432.929 4.737 0 40 IJAB O=C(Cn1c(=O)n2nc(-c3cccs3)nc2c2c3c(sc21)CCCC3)c1ccccc1 13733909 VDSKONBQLAXQLX-UHFFFAOYSA-N 446.557 4.596 0 40 IJAB CCn1c(SCC(=O)c2ccccc2Br)nc2sc(C)c(C)c2c1=O 16755499 LGZGBZAXGVXHHJ-UHFFFAOYSA-N 437.384 4.832 0 40 IJAB Cc1ccsc1CN(C)C(=O)C1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCOCC1 19238563 LMUISZXTQLTUTE-IBGZPJMESA-N 430.545 4.534 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc3ncccc23)C1 19591587 ZYNAMEGZNRYNQW-LJAQVGFWSA-N 449.554 4.723 0 40 IJAB COc1ccc(CN2CCC[C@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)cc1 19705261 QGGLWXFIJNIIAL-RUZDIDTESA-N 438.593 4.913 0 40 IJAB CNc1cc(CN(C)C(C)=O)nc([C@H]2CCCCN2Cc2ccc(Cl)c(Cl)c2)n1 19709746 MUAUMGYCDIIZCL-LJQANCHMSA-N 436.387 4.531 0 40 IJAB COc1ccc(OCCc2sc([C@]3(O)CCCN(CC(C)(C)C)CC3)nc2C)cc1 19738744 VIKWRUMFUKQIHK-DEOSSOPVSA-N 432.630 4.801 0 40 IJAB CSc1cccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccccc4n3)c2)c1 21099604 XSQVRQDCBXZWQG-UHFFFAOYSA-N 432.505 4.639 0 40 IJAB COc1ccc(-c2noc(CCCC(=O)N(Cc3ccco3)Cc3cccs3)n2)cc1 25303505 LABXOIUGFUHOFX-UHFFFAOYSA-N 437.521 4.951 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@H](c1cccs1)N1CCCC1 27607800 GLIRGMIBELRIOF-GOSISDBHSA-N 429.973 4.942 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 30685266 CRRDBTCLLDLYEI-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33068263 CGDIUAZLVSJYCM-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(C)cc1)=N2 35372697 WJDVGEAKMQBWHT-UHFFFAOYSA-N 438.572 4.519 0 40 IJAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)sc2c1CCCC2 39758399 RAIIFOLPIRVOFG-UHFFFAOYSA-N 440.609 4.963 0 40 IJAB CCN(c1ccc2sc(C(=O)NC(C)(C)C)cc2c1)S(=O)(=O)c1ccc(C)cc1 46059047 WISDOPBGCCOKMT-UHFFFAOYSA-N 430.595 4.953 0 40 IJAB CCc1nnc2c(S(=O)(=O)N(Cc3cccc(C)c3)c3ccc(Cl)cc3)cccn12 49405070 QOVUZZULUDTBFI-UHFFFAOYSA-N 440.956 4.649 0 40 IJAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1 59489603 PVMDTIYOELMROJ-DHZHZOJOSA-N 449.557 4.950 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)c3ccc4c(c3)CCCN4C)n2)n1 72375901 SSBJOUCJVFGYAR-QHCPKHFHSA-N 442.567 4.592 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C[C@H]2C=CCC2)C1 72391079 ZICVBJUNMLVYRK-DCFHFQCYSA-N 434.555 4.698 0 40 IJAB Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)CCn4nc(C)nc4C)C3)c(-c3ccncc3)c2c1 72396808 POQOZCDSRZJKQW-OAQYLSRUSA-N 442.567 4.543 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1c[nH]cc1-c1ccc(F)cc1 78877966 HOCPUOZPXTZTGD-UHFFFAOYSA-N 444.304 4.602 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)cc1C 84180951 SALZBUWMZLFXIR-UHFFFAOYSA-N 433.581 4.865 0 40 IJAB COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CSc2ccccc2Cl)cc(=O)c1O 95473894 CSBAVUKGVUODGZ-MRXNPFEDSA-N 446.908 4.692 0 40 IJAB Cc1ncsc1-c1nnc([C@H]2CC[C@H](CNC(=O)c3cc4cc(F)ccc4[nH]3)CC2)o1 100156475 TUPWTBAXOVIIMZ-OKILXGFUSA-N 439.516 4.826 0 40 IJAB C[C@@H](NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)[C@@H]1C[C@H]2CC[C@H]1C2 102229169 PSFLNNUOWBILTI-OAOQPFQOSA-N 425.529 4.817 0 40 IJAB CCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1OC)C1=C(O)CC(C)(C)CC1=N2 102674028 QPFMHYRSARPXKW-QGZVFWFLSA-N 444.557 4.724 0 40 IJAB O=C(c1ccccc1Br)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 207013875 GZGPXOAQKQNXFF-ZDUSSCGKSA-N 432.343 4.656 0 40 IJAB CCOc1ccc(S(=O)(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1Cl 223008786 ZZZPODQANSOKGQ-NSHDSACASA-N 430.751 4.641 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223920050 RCTUOWOSJWACFC-GFCCVEGCSA-N 445.749 4.882 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 223946483 IGUGMZPROZIAAX-HSZRJFAPSA-N 442.625 4.652 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224233411 ZJDGVNAHRWUVOI-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 224363670 XKANHRJKNUHDOW-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccccc1SCc1ccccc1 224562300 FIHCGDSGIJKDTI-UHFFFAOYSA-N 432.589 4.741 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 224803797 AAXOKGLSDWLKIR-LJQANCHMSA-N 430.976 4.588 0 40 IJAB Cc1cc(C)c(N(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)S(C)(=O)=O)c(C)c1 224824991 JQHWOTLNDQOPLO-UHFFFAOYSA-N 440.609 4.808 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 225198225 ZWIVNAIJBIWRKX-LJQANCHMSA-N 430.589 4.701 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3Cl)C2)c1 225922362 HTXQUIIBAVUFOJ-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB Cc1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225991108 GRSWOEDJXYFOSZ-UHFFFAOYSA-N 427.593 4.713 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1c1cccc(Cc2ccccc2F)n1 257266599 MDRALSDUXRNTRL-XMMPIXPASA-N 445.538 4.684 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC[C@H](C)c2ccccc2)S1(=O)=O 260841658 BIWXTWMVSCJAFL-IBGZPJMESA-N 446.572 4.536 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1NC(=O)c1cccc(Cl)c1 408550886 HXLBVHINOWOYIF-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cccc(C)c3C)n2)c1 408698087 NNMWMEFOWTXFGW-UHFFFAOYSA-N 446.482 4.960 0 40 IJAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(CCCc3ccccc3)C[C@H]21 514289576 LFKGBTVACKTLCC-RSXGOPAZSA-N 448.513 4.782 0 40 IJAB biogenic,in-vitro Cn1ccnc1[C@@H](CC(=O)N[C@@H](c1ccccc1)c1ccc2c(c1)CCCO2)C(F)(F)F 579337038 YWXLINFSBMLISU-KNQAVFIVSA-N 443.469 4.687 0 40 IJAB Cc1ccc2c(c1)NC(=O)C[C@@H]1CCN(C(=O)Nc3cccc(Cl)c3)C[C@@H]1CCO2 1534646427 LLOWDTJIDNXHKV-IRXDYDNUSA-N 427.932 4.930 0 40 IJAB Cc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C 914972 WMJQNSGPRHSJFX-UHFFFAOYSA-N 444.984 4.932 0 40 IJAB COc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)COc3ccccc3C)n2)cc1 929135 YNQWFSCHAALPIX-HXUWFJFHSA-N 438.549 4.718 0 40 IJAB Cc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2C)c1 1357093 SGFGAFHBHMUGAV-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB COc1ccc(NC(=S)NCCc2c(C)[nH]c3c(Br)cc(F)cc23)cc1 1410392 WNXOGYWWXQVWBC-UHFFFAOYSA-N 436.350 4.916 0 40 IJAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@](C)(O)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 2127691 RIPKCRCUFJSKKD-YVIAOSTFSA-N 442.552 4.707 0 40 IJAB biogenic,in-man Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 2368952 MTBZXNORXGSVCY-UHFFFAOYSA-N 442.759 4.658 0 40 IJAB Cc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 3766204 FPSOMEDARHYUNF-FCKOQQNDSA-N 440.593 4.689 0 40 IJAB CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(CCCc2ccccc2)C1 4237327 RHEXUJYVTSBAHY-UKILVPOCSA-N 441.619 4.629 0 40 IJAB biogenic,in-vitro CCc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccncc2)cc1 6134950 APJWNSFJGPCWPK-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB COc1ccc(CNC(=O)[C@H](C)Sc2ncc(-c3ccc(Br)cc3)[nH]2)cc1 8724160 DXOSIIFACJDFBE-ZDUSSCGKSA-N 446.370 4.645 0 40 IJAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2ccc(C)o2)c1 8769745 NIPMPZZWYMKLGK-UHFFFAOYSA-N 431.492 4.730 0 40 IJAB CC[C@@H](Sc1ncccc1C(=O)Oc1cccc2cccnc12)C(=O)NCc1ccco1 8811399 TVTYPKXQGLVZNL-HXUWFJFHSA-N 447.516 4.629 0 40 IJAB COC(=O)c1c(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)sc2c1CCCC2 9063048 QQNNSNDFTWRVPB-UHFFFAOYSA-N 426.582 4.573 0 40 IJAB Cc1nnc(SCC(=O)Nc2cccc(/C=C/c3ccccn3)c2)n1-c1ccccc1 9254556 WYUNUYACEVXLCR-BUHFOSPRSA-N 427.533 4.872 0 40 IJAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 9283555 VRAWJUNZEZUATR-SECBINFHSA-N 429.325 4.814 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2c1 9367295 PKBRYPVALZKAEQ-HOTGVXAUSA-N 443.594 4.524 0 40 IJAB O=C(CNCCc1ccccc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9562349 JIOJGMBWDRGBMU-UHFFFAOYSA-N 441.453 4.729 0 40 IJAB COc1cccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc4c(cc32)OCO4)c1 9610782 PECIKRDRAFAYHC-UHFFFAOYSA-N 441.483 4.635 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1-n1cccc1 9707817 MWZLVOXBNPFWSO-UHFFFAOYSA-N 429.958 4.812 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NC[C@@H](C)c3ccccc3)nnc2-c2ccncc2)cc1 10731230 SWVQKZBIJWLUQZ-LJQANCHMSA-N 443.576 4.650 0 40 IJAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1nc(-c2ccc(C)cc2)cs1 12441907 UXGNJZQXKUUJBM-UHFFFAOYSA-N 434.521 4.639 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)c1c[nH]nc1-c1ccc(Cl)cc1 12520179 XZTOGYUHROZIMA-UHFFFAOYSA-N 434.721 4.773 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1ccc(=O)n(Cc2ccccc2)n1 12568948 GPBODOCIDKRWQC-UHFFFAOYSA-N 442.544 4.546 0 40 IJAB Cc1cc(C(=O)CN2CCC(c3nc4ccccc4s3)CC2)c(C)n1C[C@H]1CCCO1 12691312 GPTZYTDKGZCKNM-HXUWFJFHSA-N 437.609 4.956 0 40 IJAB COc1cc2cc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC 12709466 PRJDGZVYZVKPSB-UHFFFAOYSA-N 449.551 4.590 0 40 IJAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)CC1 12730762 FNYFKLLIZSOGPG-UHFFFAOYSA-N 448.954 4.596 0 40 IJAB CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 13017847 BTQFLKNZSNDDFY-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB O=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 13129155 SENXMYWCJJBPBW-UHFFFAOYSA-N 445.899 4.588 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccoc2C)cc1 13512016 VMRNVYZSKFUFFM-UHFFFAOYSA-N 434.521 4.884 0 40 IJAB COc1ccc2[nH]c(=O)c(CNc3ccc(N4CCCCC4)cc3)cc2c1Br 13564189 OAGTVLWBVGJYSX-UHFFFAOYSA-N 442.357 4.902 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13677864 APZPGVDHPKCDPG-UHFFFAOYSA-N 428.579 4.950 0 40 IJAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 14397746 PHAWIDJSDCRCRB-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB Cc1cc(C)n2nc(C(=O)Nc3nc(-c4cccs4)c(-c4cccs4)s3)nc2n1 14625097 UAEKWKKEIUKCLR-UHFFFAOYSA-N 438.563 4.907 0 40 IJAB CCc1ccc(OCc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)n2C)cc1 15865330 ZZJKHICBSRCLSU-UHFFFAOYSA-N 434.565 4.707 0 40 IJAB Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1 16013501 JKEXXKXZAMFHRK-UHFFFAOYSA-N 442.494 4.941 0 40 IJAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2Cl)N2C(=O)[C@@H](C)SC2=N1 16733890 IFFCNASMZGPEQY-BDJLRTHQSA-N 427.353 4.841 0 40 IJAB O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc(/C=C/c3ccc(F)cc3)nn12 16742054 BYVUEUMHBYKMAS-CEFCJMCMSA-N 441.487 4.801 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cc(COC)ccc3OC)cc2n1 19522335 KKKXTQMPTYTQJT-IBGZPJMESA-N 448.489 4.803 0 40 IJAB Cc1[nH]c2ccc(C(=O)N3CC[C@H](c4c(C(N)=O)sc5ncccc45)C3)cc2c1C(C)C 19702431 BACOGMOLFLPKPE-INIZCTEOSA-N 446.576 4.938 0 40 IJAB CCN(CC)CCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 22075617 CRCZFQJJMRUQRB-UHFFFAOYSA-N 439.369 4.607 0 40 IJAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1=O 22131461 QBROJNULWLFTNA-GOSISDBHSA-N 430.533 4.617 0 40 IJAB COc1ccc2nc(C)c(C(=O)OCC(=O)c3cc(C)n(-c4nc(C)cs4)c3C)cc2c1 22133306 LOZIPYHEUMRELU-UHFFFAOYSA-N 449.532 4.764 0 40 IJAB O=C(Cc1noc2ccccc12)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 22182194 KJNBLVKDNWAZNR-UHFFFAOYSA-N 429.354 4.873 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22428171 IVOXPVMIEAWGLV-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB CCOc1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1OCC 23172648 KVCUWYVHQMHWIB-UHFFFAOYSA-N 446.550 4.599 0 40 IJAB C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)c1nnc(-c2ccccc2)o1 26055349 WPRIFUYMGSKYIV-SFHVURJKSA-N 446.580 4.826 0 40 IJAB C[C@@H](C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2[C@@H]1c1cn(C)c2ccccc12 27561771 PVAMIUAGHCODQA-UZTOHYMASA-N 449.554 4.697 0 40 IJAB COc1ccc([C@H](CNC(=O)c2c[nH]c(=S)n2-c2ccccc2)N2CCCCC2)cc1 27668556 CCWPYTXBHYQTLB-NRFANRHFSA-N 436.581 4.500 0 40 IJAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)NCc1ccccc1COCc1ccccc1 32925120 KFMFUJOLOJFIBI-JOCHJYFZSA-N 428.532 4.611 0 40 IJAB O=C(CCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)NCCc1c[nH]c2ccccc12 33585825 DJUYRJDJCNAETR-YEJNLHJGSA-N 445.544 4.509 0 40 IJAB C[C@H](S[C@@H](C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)CCC2 40018163 MSBUWUSKZSQCAN-GJZGRUSLSA-N 434.569 4.508 0 40 IJAB COc1ccccc1-c1nc(CS(=O)(=O)c2nccn2-c2cc(C)ccc2C)cs1 40152162 WKEMKCWBCFOOQX-UHFFFAOYSA-N 439.562 4.595 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 40717959 COICYOZEPPQXEJ-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB COc1ccccc1CCCNC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1 44906653 ZTJOOWCXGYOZIP-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB O=c1[nH]nc(SC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 70014780 IRBIFHCQKPZXBK-KRWDZBQOSA-N 436.364 4.939 0 40 IJAB COc1ccc(CN(Cc2ccccc2)C(=O)[C@H]2CCCN(C(=O)c3ccccc3)C2)cc1 72273350 VJYHQDDNQHXKNN-VWLOTQADSA-N 442.559 4.776 0 40 IJAB Cc1cccc(Cl)c1CNC(=O)[C@H]1C[C@H]2CC[C@]1(C)C[C@]21NC(=O)c2ccccc2N1 72326981 AHDAHCSJRXRSMF-LPDOIZGMSA-N 437.971 4.643 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@@H]2CCCN(C(=O)c3cn4cc(Cl)ccc4n3)C2)n1 72375003 XKYUKLDRASRGKC-QGZVFWFLSA-N 446.942 4.850 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2ccnc(Nc3ncccc3C(F)(F)F)n2)C1 72377522 GNTPEEJHPWCQFO-HNNXBMFYSA-N 445.420 4.793 0 40 IJAB COc1ccc(CN2CCC[C@@]23CCCN(C(=O)Cc2ccc(Cl)cc2)C3)cc1F 96214572 NTMUSJNPSFVMLO-XMMPIXPASA-N 430.951 4.687 0 40 IJAB CC(C)c1ccc(OCC(=O)N(C)Cc2nc(-c3ccccc3)no2)c(Br)c1 96234470 JVTZAHRZMKQKAE-UHFFFAOYSA-N 444.329 4.660 0 40 IJAB Cc1[nH]c2nc(SCc3ccc(Cl)cc3)nn2c(=O)c1Cc1ccccc1Cl 100133806 OUWPKRZCUXLRFN-UHFFFAOYSA-N 431.348 4.916 0 40 IJAB CCC(=O)/N=c1\n(CC(=O)c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1 100630238 WEGXHFVQMMWKPS-RFBIWTDZSA-N 431.923 4.865 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222512274 RPRRWHJLKPLEPE-QGZVFWFLSA-N 444.981 4.774 0 40 IJAB C[C@@H](NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C)c1ccc(F)cc1 223109377 BWZLWPFJCPCYMH-VXGBXAGGSA-N 429.289 4.511 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C(C)C)cc2)cc1OC 224086430 UHCGBYIFQQBICN-QNGOZBTKSA-N 434.492 4.830 0 40 IJAB CCc1ccc(OCCNC(=O)COc2ccc3ccccc3c2Br)cc1 224256920 OZHLXFKSHUTXPU-UHFFFAOYSA-N 428.326 4.739 0 40 IJAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1C 224298229 TUXDWDFAYTXFHM-DNQXCXABSA-N 434.609 4.940 0 40 IJAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 224394184 HQNZQKRHEBJMCS-GOTSBHOMSA-N 429.524 4.643 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(F)cccc1Cl 225381145 GGUCYVPRQUUCTI-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB O=C(c1cccc(Oc2ncccn2)c1)N1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1 257246236 ITFLDYIKTRVLAS-FXSPECFOSA-N 447.510 4.917 0 40 IJAB CCc1ccc(N[C@@H]2NC(=O)/C(=C\c3cc(Br)cc(Cl)c3O)S2)cc1 408787295 WRSACXMLGBQXAY-PSSQXEACSA-N 439.762 4.970 0 40 IJAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)c1 408973308 YGSSZUYYIFKYHZ-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB O=C(O)c1cccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)c1 409169706 YJSGRFHUHYTQDX-FYJGNVAPSA-N 448.862 4.715 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(C(C)(C)C)c3C)C2=O)cc1 409221315 OKRAOSVDQROJGW-XDHOZWIPSA-N 441.553 4.544 0 40 IJAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 674299 JTHZGKSHNRNWBZ-TZMCWYRMSA-N 442.800 4.859 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2ccccc2F)c1C 871999 NAGRVJXRYWSUNC-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccccc2OC)cc1 873248 KNCMDSYZLBOCHS-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB CCC(=O)Nc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1 928895 MKYPZWKTLDWAAO-UHFFFAOYSA-N 426.567 4.649 0 40 IJAB COc1cc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc(OC)c1OC 952295 SMNVMFJHMWFQOC-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic CCc1cc2c(s1)N(CC(=O)c1ccc(C)cc1)C(=O)CN=C2c1ccccc1OC 1355896 DJJPNKLZMHIPOZ-UHFFFAOYSA-N 432.545 4.694 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(CNc3ccccc3OC)C2=O)cc1OCC 2119854 COUFNKDFHAVJGZ-DEDYPNTBSA-N 428.510 4.599 0 40 IJAB CCCCCCn1c(O)c(C(=O)Nc2ccc(C(=O)OCC)cc2)c(=O)c2ccccc21 2294680 UICITXFPNLYAET-UHFFFAOYSA-N 436.508 4.716 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 2622573 BCYUIXBLOPAADE-UHFFFAOYSA-N 434.867 4.642 0 40 IJAB CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1cccc(Cl)c1)C(F)(F)F 3103404 KGBCAOZNVZDDTB-KRWDZBQOSA-N 435.229 4.657 0 40 IJAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(Cl)cc4)c(=O)n3n2)cc1 3649008 INZPCHDKJQTDDD-RGEXLXHISA-N 425.941 4.588 0 40 IJAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](C(=O)O)C(C)C 4029017 LZUTZMLQVVETPU-DMLYHOGHSA-N 437.621 4.645 0 40 IJAB biogenic CCN(C(=O)CSc1nnc(-c2cccc(OC)c2)n1C)c1cccc2ccccc12 8767247 WBNNTHMNNFGZOZ-UHFFFAOYSA-N 432.549 4.789 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N(C)Cc1ccccc1 8862435 YDAXKCJYKLCPKH-NSHDSACASA-N 428.867 4.541 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1ccccc1 9013720 PEDJTIDVGVQOFR-UHFFFAOYSA-N 428.876 4.967 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc3[nH]c(C)c(C)c3c2)c1C 9125194 RHNHUKTXHQWCGT-NRFANRHFSA-N 433.552 4.661 0 40 IJAB O=C(c1ccc(F)cc1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 9129579 GCEBOPBFGSEWKU-IBGZPJMESA-N 447.915 4.569 0 40 IJAB Cc1cccc(OCC(=O)Nc2c(C(=O)c3ccc4c(c3)OCO4)oc3ccccc23)c1 9328399 YGODDFSBDNAKJZ-UHFFFAOYSA-N 429.428 4.718 0 40 IJAB CSc1nc2ccc3nc(NC(=O)c4cc5ccccc5oc4=O)sc3c2s1 9404750 XGDGBLIEDOSZBC-UHFFFAOYSA-N 425.516 4.987 0 40 IJAB CC(C)(C)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 9425791 GZKMVIVAEWBQFI-QHCPKHFHSA-N 427.500 4.797 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1cccc2ccccc12 9595911 QCDPQOOJOWKSDQ-MRXNPFEDSA-N 429.549 4.798 0 40 IJAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1[C@@H](C)Oc1ccccc1 9615057 CUDSAODKFLTNAG-CYBMUJFWSA-N 432.933 4.528 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(Cl)ccc32)cc1 9856205 CKIJCROMADZKNX-UHFFFAOYSA-N 448.881 4.972 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 10441593 VIGYTNYDMRBFFF-INIZCTEOSA-N 443.519 4.547 0 40 IJAB COc1ccc(CCNC(=O)C[C@@]2(c3ccccc3C)CCOC(C)(C)C2)cc1OC 12323199 OYMTZSMJSQASMI-SANMLTNESA-N 425.569 4.588 0 40 IJAB Cc1cccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccccc3)c(C)o2)c1 12462870 TTWSEPJFBBCEEL-UHFFFAOYSA-N 429.505 4.673 0 40 IJAB biogenic,in-vitro CCOc1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1OC 12604083 NEXXXQNXROTTNE-XQNSMLJCSA-N 434.517 4.942 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1ccccc1Br 12761511 WXWNGTYRRQSWBB-UHFFFAOYSA-N 447.716 4.977 0 40 IJAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(CN2C(=O)CCC2=O)cc1 12852824 BPSNHWDKBYCVHV-UHFFFAOYSA-N 441.512 4.865 0 40 IJAB Cc1cccc(Cc2cnc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)s2)c1Cl 12856017 FPFMYEKFYYORRV-UHFFFAOYSA-N 439.924 4.601 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)C1CCCCC1 12873820 JKESHXCJPUSALE-OAQYLSRUSA-N 444.576 4.642 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccccc3F)[C@@H]2c2ccccc2)cc1 13128211 ANWIAVXAQPMCTN-DHLKQENFSA-N 432.495 4.635 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCc1ccccc1CN1CCCC1 14237809 CMSPCUGVZMIEET-UHFFFAOYSA-N 436.987 4.727 0 40 IJAB COc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 14414184 ACAHEBNBBSLPLE-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB O=C(Nc1cccc2cccnc12)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 14516572 KEBAPDNXSDPPQP-UHFFFAOYSA-N 427.847 4.941 0 40 IJAB O=C(NCCN(CCO)C(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 16544955 YHRLHKZOXCKOKO-UHFFFAOYSA-N 442.519 4.641 0 40 IJAB CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(I)c2)c1 17096145 WMYMERHAXLFISW-UHFFFAOYSA-N 428.657 4.545 0 40 IJAB Cn1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)n1 17096857 BJTYQERUOQUTOT-NRFANRHFSA-N 430.471 4.964 0 40 IJAB Cc1ccc([C@H](C)C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)C2)cc1 19135881 YKJGODAWEMRBOW-OJAHFUOMSA-N 434.506 4.830 0 40 IJAB Cc1ccc([C@]2(O)CC[C@H]3CN(Cc4ccc(OCc5cccc(F)c5)cc4)C[C@H]32)nc1 19216006 WPAACODGCLVNHE-RWUBSVTLSA-N 432.539 4.838 0 40 IJAB COc1cccc(CN2CCC([C@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c1 19236869 RCIXGRGKVQUBTD-SANMLTNESA-N 429.564 4.782 0 40 IJAB O=C(N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)c1ccccc1 19369036 KRQQDLYWYYICOX-WIYYLYMNSA-N 427.520 4.805 0 40 IJAB CCCN1CCN(C(=O)c2ccc(C)s2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19502803 VHNBRHZFOZCUAH-HSZRJFAPSA-N 447.604 4.672 0 40 IJAB CCOc1ccccc1Cc1ccc([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)nc1 19688278 VSQWDDIDRBWPCM-OAQYLSRUSA-N 444.579 4.693 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CCCn2c(=O)oc3ccccc32)c1 21247886 IUSYTWWYHTVFCV-UHFFFAOYSA-N 429.476 4.574 0 40 IJAB CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C=O)cc2C(=O)O)c1O 31168276 HTPFCQBRMHUAEU-VIZOYTHASA-N 438.476 4.780 0 40 IJAB biogenic,in-vitro O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCC(C(=O)N2CCCCC2)CC1 32988088 ARPFCQZNGCQGAP-UHFFFAOYSA-N 433.577 4.828 0 40 IJAB Cc1ccc(C(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)cc1NS(C)(=O)=O 36391067 FRLBZSSHDCVMGY-HSZRJFAPSA-N 434.517 4.632 0 40 IJAB CC(=O)c1sc(NC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)nc1-c1ccccc1 40058818 PAXNABQSCZHSKO-INIZCTEOSA-N 439.562 4.565 0 40 IJAB COc1ccc(Br)c(C(=O)N[C@H](C)Cc2ccc(Br)cc2)c1 58970752 FYFBWFWYNUNOMO-LLVKDONJSA-N 427.136 4.581 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1 67289924 REWCDFNQPXXLTI-UHFFFAOYSA-N 430.533 4.947 0 40 IJAB O=c1c2ccccc2nc(SCC[S@](=O)c2cc(Cl)ccc2Cl)n1C1CC1 84587411 PVLIQYJALMMOKM-HHHXNRCGSA-N 439.389 4.938 0 40 IJAB CCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 101098134 BVWGGNMNALAHCY-VJBWXMMDSA-N 448.906 4.790 0 40 IJAB O=[N+]([O-])c1cc([C@@H](O)CC[C@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl 113370019 CAXZNRBDCSSKBX-HOTGVXAUSA-N 437.182 4.635 0 40 IJAB CC[C@H](C(=O)Nc1cccc(SC)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220732927 BIGDHAFURVMDJO-GOSISDBHSA-N 426.991 4.554 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1C 223423018 HKJAXBGOHUIHGZ-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 223710336 APDAMHIRNYCJLA-QFIPXVFZSA-N 444.616 4.824 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccccc3F)cc2)cc1 224086322 AQTWYKQGZYHTOX-UHFFFAOYSA-N 444.553 4.621 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225422938 FUEIWZCZEISBOO-RBUKOAKNSA-N 447.044 4.948 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225492981 WBPTYQRAJGXDNL-GCJKJVERSA-N 430.976 4.749 0 40 IJAB COc1cccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NC(C)C)c1 225664462 YLHKWMRRIMKFIE-FQEVSTJZSA-N 432.564 4.723 0 40 IJAB CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC3CCCCCC3)n2)CC1 226010239 PVYPBLFPASDWGT-LJQANCHMSA-N 444.693 4.958 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN(C(=O)c4cc5c(nc4O)CCC5)C3)c2)cc1 257221876 DQXPKWKHFZQOBE-FQEVSTJZSA-N 443.547 4.675 0 40 IJAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2cccc(Cn3cccn3)c2)n1 257280341 OKLUNMJEWHAWBL-QHCPKHFHSA-N 440.551 4.613 0 40 IJAB Cc1c(NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc(Br)c1Cl 408645330 SENLZBYGORGACB-UKRRQHHQSA-N 435.749 4.959 0 40 IJAB CC1CCN(c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)CC1 408709299 ZDLNIBPDMIHPBB-HXUWFJFHSA-N 435.568 4.702 0 40 IJAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)c1 409066678 NRZCPKUDLXZKFB-XDHOZWIPSA-N 436.851 4.792 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccc(Cl)cc2)cc1C 409102070 XUFKNYDTBHJVDX-UHFFFAOYSA-N 426.973 4.919 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1 612229230 AGGQONSCSXZMTK-PKTZIBPZSA-N 436.531 4.984 0 40 IJAB O=C(NC[C@]1(O)CCCc2ccccc21)Nc1ccc2cc(Br)ccc2c1 1562470158 YKLXYIKMONQWJD-JOCHJYFZSA-N 425.326 4.948 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)cc1 1848353266 DUQQARSJNJMDNV-SFHVURJKSA-N 440.927 4.712 0 40 IJAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)CCc3ccccc3F)CC2)cc(C)c1Cl 2037912287 IYNYKZIMXYQLPU-XMMPIXPASA-N 433.951 4.851 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 925201 DIGFKJNZRAPBIF-UHFFFAOYSA-N 428.561 4.956 0 40 IJAB Cc1cccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 1378315 YUVPUXHMRCYBFW-UHFFFAOYSA-N 438.959 4.620 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)NC2CCCCC2)c1C 1439749 ZHPJYMFIGMKJGR-UHFFFAOYSA-N 428.554 4.856 0 40 IJAB COC(=O)c1c(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)sc2c1CCCC2 2240885 NCXQWSFVVNCKAS-UHFFFAOYSA-N 431.897 4.734 0 40 IJAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCC(Cc2ccccc2)CC1 2292952 XWMILEGNYIEOHX-UHFFFAOYSA-N 439.943 4.501 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccccc1C 2691078 FDTWYHALJLIFMN-UHFFFAOYSA-N 433.529 4.590 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc2sc3ccccc3n12 3346132 ZBIAEUHZEZDXDK-UHFFFAOYSA-N 426.567 4.981 0 40 IJAB O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(/C=C/c3ccc(Cl)cc3)ccc(=O)n1C2 8296337 DWNAXYWZUWIBJQ-LPRVLWEOSA-N 436.964 4.993 0 40 IJAB biogenic,in-vitro CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc21 9171825 REJIJXOXDRYPSA-UHFFFAOYSA-N 430.570 4.574 0 40 IJAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2ccc(Cl)c(Cl)c2)N(CCCO)C3=O)c1 9243681 DDRPTZCNWSVOGG-FQEVSTJZSA-N 446.334 4.634 0 40 IJAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCC(Cc2ccccc2)CC1 9327346 LNEGPXLQMWEUEX-UHFFFAOYSA-N 433.552 4.546 0 40 IJAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCC(Cc2ccccc2)CC1 9428134 PLQURCCVDQCAFZ-UHFFFAOYSA-N 433.552 4.628 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1 9493254 IZYSJLOJKDPWQD-UHFFFAOYSA-N 447.560 4.954 0 40 IJAB CCOc1ccc(CN(C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1 9591291 OYJUKXDSJYVHSL-UHFFFAOYSA-N 438.597 4.582 0 40 IJAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2 9593571 VMZQGWQATGUUDB-NSHDSACASA-N 435.427 4.539 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)N[C@@H](c1ccc(F)cc1)c1cccs1 9779169 SPQSLSVAMSZJTD-FQEVSTJZSA-N 442.516 4.605 0 40 IJAB COc1ccc(CC(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1 10186528 TVLSEWJWYCMRLJ-UHFFFAOYSA-N 433.895 4.537 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)c3cc(C)c(C)s3)CC1)N2 12181490 IRPLSVGGHZJRAB-DOTOQJQBSA-N 426.508 4.710 0 40 IJAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1OC 12292146 CIDIPNQOKJUFNS-VWLOTQADSA-N 448.519 4.901 0 40 IJAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NCCSc1ccc(Cl)cc1 12972781 RNBXPRMNDBFMCP-UHFFFAOYSA-N 445.013 4.799 0 40 IJAB COc1ccc(Br)cc1CN(C)[C@@H](C)C(=O)Nc1ccc(F)cc1Cl 13133799 OHHMNBAZWJGCBC-NSHDSACASA-N 429.717 4.709 0 40 IJAB O=C(COc1ccc(Br)cc1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 13137406 RNJPRIDONBYIAU-MRXNPFEDSA-N 447.354 4.650 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 13670808 NMVLCXWIYHNRTM-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 13882220 ZVGISPQPEQGMCF-FZCLSBEQSA-N 427.522 4.586 0 40 IJAB CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)c(C)c3)cc2s1 14075453 UXMQRELRADXIOW-UHFFFAOYSA-N 429.386 4.890 0 40 IJAB C1CCN(Cc2nc(NC3CCN(C4CC4)CC3)c3c4c(sc3n2)CCCC4)CC1 14189715 NDBPYGZZOQOWFM-UHFFFAOYSA-N 425.646 4.595 0 40 IJAB COc1cccc(CN2CCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)c1 19742009 DWXDSBZTVJNPBD-DEOSSOPVSA-N 442.563 4.610 0 40 IJAB Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O 19939370 HSDLJQVEXVZPQJ-HSZRJFAPSA-N 443.469 4.605 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C(=O)N1CCCCCC1 26119648 UMIQPXDZPZICBV-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB O=C(O)c1ccccc1C(=O)Nc1nc(CSc2nc3ccccc3s2)cs1 26511748 HPBVTFRBMYZDSB-UHFFFAOYSA-N 427.532 4.996 0 40 IJAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1SCc1cn2ccccc2n1 28439170 ZVHPAJFXPAVXIG-UHFFFAOYSA-N 431.517 4.628 0 40 IJAB O=C(NCc1ccc(F)cc1Cl)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290512 GWWWNHZZKHJFPK-HNNXBMFYSA-N 438.890 4.701 0 40 IJAB COCc1nn2c(nnc3c(=O)n([C@@H]4CCCC[C@H]4C)ccc32)c1-c1ccc(Cl)cc1 40396127 CROIXQNWCDQPFT-RDTXWAMCSA-N 437.931 4.657 0 40 IJAB CCc1nn2c(ncc3c(=O)n(CCc4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40396742 YNNMRVPXWSRZMM-UHFFFAOYSA-N 442.494 4.664 0 40 IJAB CC(C)Sc1ccc(CC(=O)NCC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1 44005822 VHVDPKVZTNNQFV-UHFFFAOYSA-N 443.588 4.929 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(OC(C)C)cc1 44842531 PCPGYWIIBWTBTO-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(Cc1ccc2c(c1)OCO2)C3 55393774 OPEHEJPQOFQXTJ-UHFFFAOYSA-N 441.483 4.773 0 40 IJAB biogenic CCc1cc(=O)n(CC(=O)Nc2ccccc2C(F)(F)F)c(-c2cccc(Cl)c2)n1 57527461 PTHXZUQFZNOBBF-UHFFFAOYSA-N 435.833 4.784 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](C)c1ccc2c(c1)CCC(=O)N2 58425310 JYDSHGUYUOVYSR-LLVKDONJSA-N 427.863 4.818 0 40 IJAB COc1ccccc1[C@H]1C[C@H]1C(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1 78729645 FRBXVHPTVVPPBX-DNQXCXABSA-N 444.531 4.513 0 40 IJAB COc1cccc(CC(=O)NC[C@H]2CC[C@H](c3c(C(N)=O)sc4ccccc43)CC2)c1 100657944 XKCODNWUTSIFDU-MAEOIBBWSA-N 436.577 4.642 0 40 IJAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102301884 LTKKNGLKBYXBCX-PYTWLRIVSA-N 447.940 4.931 0 40 IJAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 102737531 MKQVRACFRHRUGC-NYHFZMIOSA-N 448.479 4.724 0 40 IJAB CC(C)(C)OC1[C@@H]2C=C[C@@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C21OCCO1 104154259 YDKOGRMOVDFWMF-NHMRIHQESA-N 426.167 4.633 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220249516 MVDOHSPHBSTCMG-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 223357591 BUCNKCYFXSPOQM-FQEVSTJZSA-N 434.939 4.580 0 40 IJAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCCOC(C)C)c1ccccc1 223411262 YEXZPOBLZXYIPM-QHCPKHFHSA-N 430.976 4.751 0 40 IJAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223528721 YTNGXOHWJVVHQZ-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 223543684 VLILPHPKSDWYNB-OAQYLSRUSA-N 430.614 4.831 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 224312773 FPGFKDGCGXATGU-UHFFFAOYSA-N 436.577 4.791 0 40 IJAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc2)CC1 225904653 XNTSWQYGCFPWML-LJQANCHMSA-N 440.971 4.785 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2cc(Br)c3nc(N)sc3c2)cc1 226312207 BPDIQPOMOXLULB-UHFFFAOYSA-N 434.359 4.956 0 40 IJAB COc1cccc(Cc2ccc(C3CCN(C(=O)CCN4CCC[C@H](C)C4)CC3)nc2)c1 257296877 REUDORLCZMKHMA-NRFANRHFSA-N 435.612 4.509 0 40 IJAB CCCc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)n(C)n1 257331284 XSDJKPWODWLJRZ-QGZVFWFLSA-N 426.948 4.625 0 40 IJAB Cc1c(F)cccc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C 409157783 QGRDVLPYLLRFPW-UHFFFAOYSA-N 428.533 4.696 0 40 IJAB Cc1ccc(C(=O)[C@@H](OC(=O)CCS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 409179427 NFMHHMCZWBJTBP-VWLOTQADSA-N 436.529 4.635 0 40 IJAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n12 903000 ADFMXIPGWPZDPP-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB COc1cc([C@H]2CC(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C2)cc(OC)c1OC 2442898 MTFLYONOCZOSAK-QGZVFWFLSA-N 443.503 4.643 0 40 IJAB Cc1cccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1 3256337 LOQRJSRWVUXFFV-UHFFFAOYSA-N 429.398 4.948 0 40 IJAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c1C 3355574 SYKREAJKKUUPHP-QGZVFWFLSA-N 433.504 4.976 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)cc12 4132934 OZTTUGSAXLHQRV-UHFFFAOYSA-N 425.573 4.817 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)c(C)c1 4411583 BVFYXWCYKCSSED-UHFFFAOYSA-N 433.537 4.637 0 40 IJAB Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3n2)cc1 8921305 DUCWBHHHUQRDCE-UHFFFAOYSA-N 429.549 4.781 0 40 IJAB C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1cccnc1 8971958 TYLZNLLXMPSSES-OAHLLOKOSA-N 434.879 4.592 0 40 IJAB Cc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238270 FNRGXWFEFJSGLT-SFTDATJTSA-N 427.533 4.651 0 40 IJAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)on2)cc1 9499829 DVNLCRAMQOYEPB-UHFFFAOYSA-N 445.548 4.898 0 40 IJAB COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1 9799150 NTTRVASUBNHTLY-UHFFFAOYSA-N 443.455 4.719 0 40 IJAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2C2CCCC2)cc1 9933982 AHHFYRAFTDISKD-QFIPXVFZSA-N 435.524 4.584 0 40 IJAB Cc1cc(C(=O)Nc2ccc(Br)cc2)ccc1NS(=O)(=O)c1ccccc1 10330133 DTLNXFIBYSKPKD-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241729 ZQEMCYIGKYBWBA-DHIUTWEWSA-N 446.551 4.535 0 40 IJAB O=C(c1ccccc1-c1cc2ccccc2c(=O)o1)N1CCN(c2ccccc2F)CC1 12323320 SXFAHJVPISEWOI-UHFFFAOYSA-N 428.463 4.562 0 40 IJAB CN(Cc1cccc(Cl)c1)C(=O)COC(=O)C1(Cc2nc3ccccc3[nH]2)CCCC1 12520072 YAFUEKFPQXHGEO-UHFFFAOYSA-N 439.943 4.521 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cccc(Cl)c1)OCc1ccccc1 12576159 NMYRLGYTPKHEAA-QHCPKHFHSA-N 436.939 4.536 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(F)cc1 12636302 OLSPTGUAVIEQQM-IBGZPJMESA-N 444.557 4.576 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)o2)c1 12674062 ZDBUNZGWYPKKPA-RNXZQOMOSA-N 441.597 4.770 0 40 IJAB CC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1)c1ccccc1 12675454 KRIYFKSMTIHYCP-QFIPXVFZSA-N 448.544 4.587 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)c3nnn(-c4cccc(C(F)(F)F)c4)c3C)o2)cs1 12749463 OWDZVPBRIZMDPL-UHFFFAOYSA-N 447.442 4.549 0 40 IJAB Cc1ccc(C(=O)Nc2nc(CN3CCC[C@@H](C)C3)cs2)cc1NC(=O)c1ccco1 12786794 DTKNPWIDJDYGHX-OAHLLOKOSA-N 438.553 4.781 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)cc1 13006582 ZXLQOKFEBGFJJA-UHFFFAOYSA-N 441.361 4.697 0 40 IJAB O=C(Oc1ccc(Cl)cc1Cl)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 13039152 GFRWWVDGSPDHJO-UHFFFAOYSA-N 439.320 4.694 0 40 IJAB COc1ccc(-c2noc(COc3ccc(Br)cc3Cl)n2)c(OC)c1 13164295 UGXFWPSCCNPCHK-UHFFFAOYSA-N 425.666 4.749 0 40 IJAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(Cl)cc1Cl 13979326 VAWDWGBUBGUTHH-UHFFFAOYSA-N 434.142 4.648 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(C(C)C)cs2)cc1 15203497 DDZOBDIMNNLPLX-UHFFFAOYSA-N 429.567 4.734 0 40 IJAB O=C(Nc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15413409 WOBUHBCLXWZWGZ-UHFFFAOYSA-N 428.941 4.533 0 40 IJAB Cc1cc(C)c2[nH]c(CSc3nnc(NC(=O)c4ccc(F)cc4)s3)cc(=O)c2c1 15787071 QYTGYBUHVVWSOF-UHFFFAOYSA-N 440.525 4.680 0 40 IJAB Cc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccc(F)cc2)CN3C(=O)c2ccncc2)c1 19235067 JQFLSBMJWBZWIE-GSDHBNRESA-N 429.539 4.659 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2cccs2)C1 19580029 ZKAYCKJEFDFGQS-AREMUKBSSA-N 432.589 4.507 0 40 IJAB COCC(=O)N1CCc2sccc2[C@H]1c1ccc(NCc2ccc(F)c(F)c2)cc1 19592931 RRGNMBMVRKWYEO-HSZRJFAPSA-N 428.504 4.759 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860951 ZZLXABJRHXJCEC-SFHVURJKSA-N 434.989 4.644 0 40 IJAB Cc1ccc(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1 20573802 NHUNKVVNMIPIJH-DEOSSOPVSA-N 436.483 4.753 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430143 RXTLYEVHYPSOPR-HSZRJFAPSA-N 436.577 4.766 0 40 IJAB C[C@H](NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 22919538 RCTRUOMVVGCYSK-DDVUFSRBSA-N 439.603 4.862 0 40 IJAB C[C@@H]1Oc2ccccc2N(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)C1=O 23126528 TVLQSBALLVOPRI-KRWDZBQOSA-N 427.460 4.630 0 40 IJAB O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3nnnn3-c3ccccc3)cc2o1 25078577 RXUNQJZDJVZUHF-UHFFFAOYSA-N 430.851 4.668 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26089778 JVCIZZHFQZDGKN-QGZVFWFLSA-N 449.601 4.677 0 40 IJAB C[C@H](Sc1nc2ccsc2c(=O)n1C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 26104721 PRXCKVHWFPXSMO-QMMMGPOBSA-N 447.891 4.787 0 40 IJAB CC1=C[C@@H](CN2CCC(O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 30883419 UPFNCZPGMWEOFK-IPJJNNNSSA-N 427.564 4.730 0 40 IJAB biogenic,in-vitro O=C(NC[C@H](c1cccs1)N1CCOCC1)N1CCC(c2cccc3ccccc23)CC1 60530639 GDVRVSWHQGIQOX-XMMPIXPASA-N 449.620 4.864 0 40 IJAB CCSC1=NC2(CCN(C(=O)NCc3ccccc3)CC2)N=C1c1ccc(C)c(C)c1 65329831 SBYWRBLNCKITTO-UHFFFAOYSA-N 434.609 4.960 0 40 IJAB CCc1cc(C(=O)N2CCCC[C@H]2Cc2c(C(=O)NC(C)C)sc3ccccc23)on1 72370416 UKDMEWZZGVVSNT-KRWDZBQOSA-N 439.581 4.827 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N[C@@H]3CCCN(c4ccccc4Cl)C3=O)o2)cc1 78870307 XRLWGPLLTLEOKD-LJQANCHMSA-N 437.927 4.548 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3cc(C)ccc3C)cc2)cc1 113935399 QFPWZUQXQZPDIN-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCSC(C)(C)C)cc2)S(C)(=O)=O)c1 113963020 QTXVZRNBHXKWFE-UHFFFAOYSA-N 448.654 4.531 0 40 IJAB CC[C@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)c(C)c1 219636773 CANGUUCBGDNQJR-NRFANRHFSA-N 437.005 4.771 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223052605 TZBNXTFUXFLMBV-ZHRRBRCNSA-N 449.016 4.641 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223728159 NQELSDQEGQTQHT-SFHVURJKSA-N 433.017 4.743 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223906232 OEFPVJSAOPXJBY-INIZCTEOSA-N 437.367 4.542 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224314679 BDKWPFAKXKTSDY-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)c(C)c1 224341608 BZNHALBJMHCTGF-FQEVSTJZSA-N 437.367 4.624 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1C 224660809 BPAUOJBGUBNHAP-LJQANCHMSA-N 442.987 4.812 0 40 IJAB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cc(Cl)c2nc(NN)sc2c1 226313556 KPPIHBROKKDOOC-UHFFFAOYSA-N 431.732 4.868 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)C[C@H]2C=CCC2)CC1 257212172 CCFJGDQNNDZWDF-QFIPXVFZSA-N 430.592 4.916 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(N)=O)CCN(C(=O)CCc4ccccc4)CC3)cc2)c1 257276040 NSDIALRTFAIOIM-UHFFFAOYSA-N 440.587 4.931 0 40 IJAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408562711 ROLABAMKNSRNMC-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB O=C(O)c1cccc(NC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)c1 408673179 QBDBLOWULBSFNH-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O 408673594 UBATUBMAUFBSFQ-FRFSOERESA-N 426.900 4.527 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3cccc(C)c3)n2)c1 408698268 OMUWMAPXQUNGHK-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 408736757 HDLAUURMVBLJDE-RUZDIDTESA-N 446.547 4.628 0 40 IJAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCc2cccc3ccccc23)C(=O)N(C)C1=O 409377579 JBTGWUZCLMJMQJ-UHFFFAOYSA-N 449.507 4.586 0 40 IJAB Cc1cccc(COc2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)cc2)c1 409391954 KMWSHDQDWBVOEO-OYKKKHCWSA-N 426.541 4.961 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccc(C)c(C)c2)CC1 585166495 OTGXDDJLHMNFST-UHFFFAOYSA-N 427.592 4.936 0 40 IJAB O=C(/C=C/c1cnc[nH]1)N1CCC(c2cc3ccccc3c(Nc3nccs3)n2)CC1 585290945 HPHCRRKMTXYPEM-AATRIKPKSA-N 430.537 4.577 0 40 IJAB CC[C@H](C)c1ccccc1OCC(=O)N1C[C@H](CC(=O)N(C)C)c2cc(Cl)ccc21 607515957 FIKKEORGOLTHNH-IRXDYDNUSA-N 428.960 4.841 0 40 IJAB O=C(c1cc(Cl)cc(Cl)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 641928127 WYZNFGNDBZQXGX-UHFFFAOYSA-N 431.241 4.610 0 40 IJAB O=C(Nc1cccc(OCc2ccc(F)cc2)c1)N1CCC(c2nnc3ccccn23)CC1 642496038 IFQINIQVVAYTDR-UHFFFAOYSA-N 445.498 4.859 0 40 IJAB CC(C)(C)Cc1nc(-c2cccc(C(=O)Nc3ccc(C(=O)OC(C)(C)C)cn3)c2)no1 1130570594 RSFIRTIGUUSFAA-UHFFFAOYSA-N 436.512 4.928 0 40 IJAB COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3ccccc3)nn21 956248 QVJCZONGLWIEQY-HSZRJFAPSA-N 437.503 4.881 0 40 IJAB Cc1sc2ncnc(S[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)c2c1C 1004580 AZGLAGAZBALYNQ-INIZCTEOSA-N 429.542 4.761 0 40 IJAB COc1ccc(OC)c([C@H](O)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)c1 2383221 DOFHKWMKGXFOFC-DJUQAAIZSA-N 433.485 4.714 0 40 IJAB Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1 3136425 SSGFBFOABAHLEO-INIZCTEOSA-N 430.788 4.716 0 40 IJAB O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 3324692 LEPVTXHKKVJBJO-UHFFFAOYSA-N 441.361 4.786 0 40 IJAB Cc1c(Cl)cccc1Nc1nc(N)nc(CSC(=S)N(C)C2CCCCC2)n1 3636173 MGDMUYQFLIVPFF-UHFFFAOYSA-N 437.038 4.942 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)c1 8754085 WNUMHHVPPLIIPR-UHFFFAOYSA-N 430.327 4.773 0 40 IJAB Cc1cc(Cl)ccc1N1C(=O)C(Sc2ccc(Cl)cc2)=C(N2CCOCC2)C1=O 8763867 QABVKFMPSUBRFH-UHFFFAOYSA-N 449.359 4.511 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc21 9172083 DHKVSBRXYSLPKY-UHFFFAOYSA-N 430.570 4.772 0 40 IJAB O=C1N/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N1Cc1ccccc1F 9846142 UDUFNQSUWJGPPF-WOJGMQOQSA-N 441.256 4.941 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccc(O)c3)=NN12 10214172 NPMYOWWKQRVZEW-FQEVSTJZSA-N 441.915 4.538 0 40 IJAB CCc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10326613 HPERDYYPGUFAAW-SFHVURJKSA-N 434.561 4.950 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc2ccccc2c1)S(C)(=O)=O 10336272 YMKNKMYQJGOMOC-UHFFFAOYSA-N 430.957 4.987 0 40 IJAB CCOc1ccc([C@@H](C)NS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1OCC 10544002 KDIRFKZEBKDLCC-CYBMUJFWSA-N 432.369 4.971 0 40 IJAB COc1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1OC(F)F 10822291 YTLDFQXSAPQGRD-UHFFFAOYSA-N 445.462 4.536 0 40 IJAB CC(C)[C@@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 11287631 DRCBEVFFLLBCGW-PXDATVDWSA-N 426.532 4.637 0 40 IJAB COc1ccc(-c2cc(CSc3nnc(-c4cc(Cl)ccc4Cl)n3N)on2)cc1 11388467 KBRWVTJFQXDRNM-UHFFFAOYSA-N 448.335 4.922 0 40 IJAB COc1ccc(CCNc2ncc(-c3ccsc3)c(-c3cccnc3OC)n2)cc1OC 12144384 OVQZZWFLQRGEKG-UHFFFAOYSA-N 448.548 4.948 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)c4occ5ccccc45)C3)cc(C(F)(F)F)n2n1 12186752 HBRIMFYLLHYBPP-CQSZACIVSA-N 428.414 4.823 0 40 IJAB CCCn1c(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)nc2ccccc21 12507673 DCMPSOPNYXIAHX-FBCSTPJJSA-N 434.584 4.592 0 40 IJAB O=C([C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1)N1CCCC1 12524939 KYINIVCEZTXIQT-OAQYLSRUSA-N 430.533 4.983 0 40 IJAB CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 12619152 HMHHNWRUYSEMOD-UHFFFAOYSA-N 446.341 4.891 0 40 IJAB CCCCc1nnc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)s1 12748544 LNUVTKZYLZODQN-UHFFFAOYSA-N 444.582 4.551 0 40 IJAB CCCn1c(S[C@H](C)C(=O)NC[C@@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 12786029 MBFRKUWZEDYGRE-HZPDHXFCSA-N 444.000 4.860 0 40 IJAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N(Cc1cccs1)Cc1cccs1 12792950 MAXMDRJSNIVRLA-UHFFFAOYSA-N 427.519 4.649 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)N2CCCc3ccccc32)n1 12799712 VPXVANSGROCJKH-ZDUSSCGKSA-N 428.945 4.594 0 40 IJAB COc1ccc(NC(=O)[C@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12975853 RGUAPHOUUJAZDR-HNNXBMFYSA-N 429.538 4.587 0 40 IJAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(-c2ccc(O)cc2)cc1 13134886 NHKWYMGSBWZRFP-UHFFFAOYSA-N 428.469 4.639 0 40 IJAB CCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)N(CCC(C)C)c1ccccc12 13635471 SKSKXILMRBIRNF-HHHXNRCGSA-N 444.579 4.782 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C[C@H](O)COc2ccc(-c3ccccc3)cc2)c(C)c1 14115178 IAAWDBISKNXRRS-DEOSSOPVSA-N 432.564 4.589 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1NC(=O)c1ccco1 14121961 RKNFEXHZFRKXBA-UHFFFAOYSA-N 442.519 4.915 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3ccc(F)c(F)c3F)cc2)c1 15001564 YAIFHWJBBDRKKN-UHFFFAOYSA-N 435.423 4.741 0 40 IJAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1 15019301 RVORPEYXARCZBV-LICLKQGHSA-N 432.295 4.611 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c(Cl)c1 15905810 CSCGHZIEOXMCQK-UHFFFAOYSA-N 425.739 4.721 0 40 IJAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1 16161292 DHAVLUTVSURZNB-UHFFFAOYSA-N 444.725 4.634 0 40 IJAB COc1cccc(-c2ccc(CN3CCC[C@H]([C@@H](NC(C)=O)c4nccs4)C3)cc2)c1 19020984 NKZVWMQBXHPTBK-LADGPHEKSA-N 435.593 4.908 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)cc1 19209427 QFQBFFLJICSGML-SLFFLAALSA-N 444.570 4.961 0 40 IJAB CC(=O)Nc1ccc(CN2CCC([C@H]3CCCCN(Cc4ccccc4)C3=O)CC2)cc1 19745032 ZAQXZJQFEZQBRZ-AREMUKBSSA-N 433.596 4.686 0 40 IJAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(Cc4ccc(C)c(C)c4)C3)nc2C)cc1 19766205 DHYIEXMPHVNWRH-NRFANRHFSA-N 430.552 4.652 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3n2)cc1Cl 20610883 XDVVEBQXEIJJTO-UHFFFAOYSA-N 443.290 4.753 0 40 IJAB Clc1ccc(COc2ccc(Cl)cc2CNCCN2CCOCC2)c(Cl)c1 23255796 QGWONGJFJYSZMQ-UHFFFAOYSA-N 429.775 4.648 0 40 IJAB Cc1cccc(OCC(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)c1C 27663654 SSCJPGBFHQAWKH-UHFFFAOYSA-N 449.576 4.586 0 40 IJAB CC1=C[C@@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 30880099 OOIPNNYGQJMROU-SDHOMARFSA-N 433.596 4.715 0 40 IJAB biogenic,in-vitro COc1c2c(c(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c3c1OCO3)CCN(C)C2 32124303 GURAFIDEBOWBRC-UHFFFAOYSA-N 440.883 4.578 0 40 IJAB biogenic Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OCc1cc(=O)n2ccccc2n1 33067798 CUYVBSDKNGUHLB-UHFFFAOYSA-N 443.547 4.737 0 40 IJAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4ccc(F)cc4)ccc3C)nc2c1 33068110 USLSUPAANFGTHA-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 35269892 CSMZQHKFMVJNMF-UHFFFAOYSA-N 439.924 4.728 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1C)C(c1ccc(C)cc1)=N2 35372634 CFRLINHAXIYXAU-UHFFFAOYSA-N 448.636 4.997 0 40 IJAB O=C(NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)c1ccc(C(F)(F)F)cc1 43990340 WPOLUKGGMRWITN-UHFFFAOYSA-N 430.426 4.734 0 40 IJAB CCCCn1nc(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)c2ccccc2c1=O 48236708 JJMGHUXTWACLRV-SFHVURJKSA-N 427.957 4.817 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 57472760 CDQGURFXULIPHA-UHFFFAOYSA-N 444.000 4.839 0 40 IJAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2cccs2)cc1)c1ccccc1 67206534 SHGIEKUSKXRLTO-UHFFFAOYSA-N 433.558 4.839 0 40 IJAB FC(F)(F)c1cccc(C2(c3nnc([C@@H]4COc5ccccc5O4)o3)CCOCC2)c1 72273531 AHVKNKNREKQYEX-SFHVURJKSA-N 432.398 4.697 0 40 IJAB COc1ccc(CN2C(=O)CCc3c(C)nc([C@H]4CCCN(C5CCCCC5)C4)nc32)cc1 72355729 GTNUNDISZGCWOR-NRFANRHFSA-N 448.611 4.785 0 40 IJAB O=C(CCc1ccc(F)cc1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 72371787 RJYDKSBTUOGGAU-GOSISDBHSA-N 441.934 4.772 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 219095283 BNBWVVYPILUFGE-LEWJYISDSA-N 437.005 4.769 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222772754 YETAJICUPNLDPP-IBGZPJMESA-N 445.003 4.976 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 223121507 IJGGSBIOQRYKJI-FQEVSTJZSA-N 432.564 4.593 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223809399 JAJFPLWDBHLEOC-JOCHJYFZSA-N 430.589 4.950 0 40 IJAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1ccc(N2CCCCC2)nc1 224017669 JFRZAXMWGIHZBB-UHFFFAOYSA-N 445.032 4.760 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224097560 RAIBTDGSOJYERN-LJQANCHMSA-N 430.976 4.689 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1)c1ccccc1 224175816 KYBHHPHQTOEUSF-JOCHJYFZSA-N 426.513 4.532 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2C)cc1 224222732 RJVQZAMDXLOSRT-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCCCCC2)cc1OC 224263591 DBUYTTZJOJYJLG-SILNSSARSA-N 442.581 4.765 0 40 IJAB C[C@@H](CNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccccc1 224398808 LPIKHNSIYQKPNN-INIZCTEOSA-N 428.941 4.674 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2C)cc1 224505367 HDBVFVPLTQUCKZ-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 224565883 JBCGPMGRPCXIFV-VWLOTQADSA-N 436.596 4.721 0 40 IJAB COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224944675 NPPFNCQAQXKFRO-GOSISDBHSA-N 442.987 4.757 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 225447615 AHBIZLLXJBGHFI-LEWJYISDSA-N 426.626 4.684 0 40 IJAB COc1ccc2cc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc2c1 225603328 GJXKDILSZYXGEB-UHFFFAOYSA-N 431.926 4.821 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 225658393 FBCHNSRTKRRLPY-UZLBHIALSA-N 434.939 4.580 0 40 IJAB Cc1nccn1Cc1cccc(C(=O)N2CCC3(CC2)CO[C@H](Cc2cccc(F)c2)C3)c1 257274007 NJDZGVBIUUFKQY-RUZDIDTESA-N 447.554 4.633 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 260926378 ISMDQQJGBZOYQK-IRLDBZIGSA-N 430.614 4.651 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCCC1 408610127 NUCOZLZXHTYERL-UHFFFAOYSA-N 449.016 4.760 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 408682408 YEROXQRDLPZTQW-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1 408695258 PWWMCRMQAGQTPR-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB CC(C)c1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 409025089 LJBCFBUXLNVVAG-UHFFFAOYSA-N 428.598 4.844 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2cccc(C)c2)cc1 409063046 GBTQDESSEIKXIP-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)c(Cl)c1 409200805 JECXWHVCHXMYPF-UHFFFAOYSA-N 426.738 4.801 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(C)cc3)c(C)c2C)cc1 552957120 HSSYAZIPAYXSOA-UHFFFAOYSA-N 432.520 4.955 0 40 IJAB CCN1CCCCN(C(=O)C(C)(C)C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562217 KLRQSHGRIOLQEF-QFIPXVFZSA-N 436.596 4.807 0 40 IJAB O=C(c1ccncc1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643568329 YRJXTZJIAMKZFA-LOSJGSFVSA-N 426.564 4.573 0 40 IJAB CCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccc(F)cc2C1 643589093 QTBMRMSZWLDZOZ-UHFFFAOYSA-N 433.612 4.695 0 40 IJAB Cc1ccc(C(=O)N(CCc2ccc(Cl)cc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 1359047 VWNPKMOUXZMZNY-UHFFFAOYSA-N 431.923 4.770 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(OC)cc1 2102164 HDWMZLOXEHLERX-MGRDPADOSA-N 430.633 4.696 0 40 IJAB biogenic CCOC(=O)c1sc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)nc1C 3230596 SNZOAYYHDSRAPY-UHFFFAOYSA-N 426.523 4.589 0 40 IJAB CC1(C)CC(O)CC(C)(C)N1C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 6394257 MTFPIISKDVEJOU-VSFNCYNZSA-N 441.656 4.908 0 40 IJAB CCOC(=O)CSc1cc(C[S@](=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1 8666742 VKQGQMHWPHTTBP-GDLZYMKVSA-N 446.981 4.760 0 40 IJAB CN(C)CCCN(C(=O)c1ccc(Br)cc1)c1nc2c(F)cccc2s1 9151908 BUASHDXVZZHCCZ-UHFFFAOYSA-N 436.350 4.796 0 40 IJAB Cc1cc(C)n2cc(CSc3nc4ccccc4c(=O)n3-c3ccccc3C)nc2n1 9167158 BGMOXXTUNVHLCJ-UHFFFAOYSA-N 427.533 4.646 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1 9365770 KCEYIPXECOTJCU-UHFFFAOYSA-N 444.557 4.958 0 40 IJAB Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)sc2cc1C 9388660 SVWSTTBGLPEMHJ-AWEZNQCLSA-N 443.594 4.586 0 40 IJAB Cc1ccc(Oc2ccc(Cl)cc2NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1 9463173 WCNHUPIPTQCXKI-UHFFFAOYSA-N 445.910 4.947 0 40 IJAB CCc1ccc2nc(N(CCN(CC)CC)C(=O)Cc3ccc4c(c3)OCO4)sc2c1 9520955 PDCUHZCJLHPVKV-UHFFFAOYSA-N 439.581 4.505 0 40 IJAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N(C)C3CCCCC3)c3ccccc23)cc1 9568864 YJSWPMKRCZVWGO-UHFFFAOYSA-N 438.593 4.715 0 40 IJAB O=C(Cn1cnc2ccccc2c1=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 9588643 LXNINWZPLFMCSD-UHFFFAOYSA-N 445.538 4.533 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](NCc1ccc(N2CCCC2=O)cc1)c1ccccc1 9607194 XXIMKIKOSXNPJL-SANMLTNESA-N 443.547 4.600 0 40 IJAB CN(C)C(=O)[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1ccccc1 9671135 PUKKXOGOTKTHSR-HSZRJFAPSA-N 446.551 4.919 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9782331 CQXDSEVIYYZXAN-ABSORMQESA-N 429.520 4.637 0 40 IJAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc(Cl)c1OC(C)C 10444696 WSKXAMSZHJQTJT-UHFFFAOYSA-N 430.932 4.627 0 40 IJAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)CC1 11073600 NJXPOGBJIZJOOB-UHFFFAOYSA-N 428.536 4.728 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)NCc3ccc(NC(=O)c4ccco4)cc3)o2)cc1 11535291 IGOQGOSLKKYPNO-UHFFFAOYSA-N 429.476 4.744 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C(=O)O)C4=CCC=CC4)c(C)c3cc2c1C 11865626 KPJXLYOFYGEBKZ-JOCHJYFZSA-N 449.503 4.551 0 40 IJAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cscn3)cc2N1 12182375 LGSDXEOMKILOSF-VBNZEHGJSA-N 427.496 4.651 0 40 IJAB NC(=O)c1cc2cc(F)ccc2nc1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 12254516 XORJGPUWYDUCGW-UHFFFAOYSA-N 445.416 4.511 0 40 IJAB Cc1cc2c(c(NC(=O)c3cc(C45CC6CC(CC(C6)C4)C5)oc3C)c1)OCC(=O)NC2 12446740 ZSEYZAPNUCIMAO-UHFFFAOYSA-N 434.536 4.625 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=O)Nc3ccccc3)cc2c1 12706623 PSPLFRMLFDQGTC-UHFFFAOYSA-N 434.584 4.857 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2)cc1OC 13026468 ZFIZWPATDGBFDY-XMMPIXPASA-N 448.519 4.744 0 40 IJAB CCc1cc2cc3c(cc2nc1SCC(=O)NCCc1c[nH]c2ccccc12)OCCO3 13503654 ZFLBGWYFNLOJOD-UHFFFAOYSA-N 447.560 4.501 0 40 IJAB CCCn1nnnc1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 13943027 HBXGCRBHHIQNDG-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB Cc1ccc(-c2ccsc2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 14142236 KGRLRFYYISGLQU-UHFFFAOYSA-N 428.560 4.989 0 40 IJAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nc(C)nc2N1 14163369 CPHPAOFSRXXNGY-HSZRJFAPSA-N 432.524 4.798 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1SC(F)F 14164594 FTWORZAXPYMWFD-UHFFFAOYSA-N 440.537 4.818 0 40 IJAB COc1ccc(NC(=O)COc2cccc3ccc(N4CCC[C@@H](C)C4)nc23)cc1OC 17245542 NPSWANNIMDWBPY-QGZVFWFLSA-N 435.524 4.506 0 40 IJAB CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1 17367632 CRMDGGACERYVGO-UHFFFAOYSA-N 427.482 4.667 0 40 IJAB COc1ccc(CCN(Cc2ccncc2)Cc2coc3ccc(C)cc3c2=O)cc1OC 19219783 DTYNFENFUASKOA-UHFFFAOYSA-N 444.531 4.759 0 40 IJAB Cn1ncc(Cl)c1C(=O)NC1CCN(C[C@H](c2ccccc2)C2CCCCC2)CC1 19288561 RUDXCGGZJYHRPO-OAQYLSRUSA-N 429.008 4.632 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3sc(C)nc3C)cc2n1 19522207 ZCPCGIQQXVUEHN-HNNXBMFYSA-N 437.491 4.751 0 40 IJAB Cc1nn(C)cc1C(=O)N1CCC[C@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1 19687884 QBWROGRWAQAJBH-NRFANRHFSA-N 428.458 4.710 0 40 IJAB CCc1nc(C)c(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)o1 19689870 MLSYXQOKYWNGNN-SFHVURJKSA-N 439.947 4.699 0 40 IJAB Cc1ccccc1CN1CCCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)C(=O)CC2 19703399 AADLGEULLQKFDD-DEOSSOPVSA-N 441.579 4.695 0 40 IJAB CCN(C(=O)c1cnc(NC)nc1)[C@H]1CCO[C@@H](c2ccc(-c3ccc(OC)cc3)cc2)C1 19711988 BLCXTNWDRDRCAE-LADGPHEKSA-N 446.551 4.576 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(C)c1 19820166 SHJHHEKGRABQHS-DNQXCXABSA-N 439.515 4.660 0 40 IJAB Cc1ccc(-c2nsc(NC(=O)c3cc(=O)c4cc(Br)ccc4o3)n2)s1 21806076 FRJGLUBZUFZDNR-UHFFFAOYSA-N 448.323 4.696 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1C 23039353 QYWYHRAFSPJDKJ-UHFFFAOYSA-N 438.597 4.933 0 40 IJAB Cc1ccccc1-c1noc(-c2sccc2S(=O)(=O)N(C)c2ccc(F)c(F)c2)n1 23126887 XBMCBWIDAISOED-UHFFFAOYSA-N 447.488 4.877 0 40 IJAB Cc1ccc(-c2nnc([C@@H](C)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1 23257444 HHUSSOPTKYZRGK-QGZVFWFLSA-N 430.474 4.943 0 40 IJAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 24030866 JTTJMJQAGOYYBR-ZDUSSCGKSA-N 445.338 4.950 0 40 IJAB COc1ccc2cc(CN(C)C(=O)[C@H](NC(=O)c3ccccc3Cl)C(C)C)ccc2c1 25680665 CVIBCIJKSMXJOM-HSZRJFAPSA-N 438.955 4.915 0 40 IJAB CC(=O)c1cc2c(cc1NC(=O)CC13C[C@@H]4C[C@@H](CC(Br)(C4)C1)C3)OCO2 28880925 SZIWQRRYIWADKQ-ZXPDZVFASA-N 434.330 4.680 0 40 IJAB O=C(c1cncc(Br)c1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 30450474 YZKFIVRSPMQEEV-UHFFFAOYSA-N 442.382 4.531 0 40 IJAB COc1cc(-c2nc3cnccn3c2Nc2ccc(C)cc2Br)ccc1O 35616455 OIWCNUUZDSOEQO-UHFFFAOYSA-N 425.286 4.925 0 40 IJAB CCn1cc(NC(=O)c2ccccc2COc2ccc(F)cc2F)c(C(=O)OC(C)C)n1 36611231 MOSGUZSGCZBEDR-UHFFFAOYSA-N 443.450 4.578 0 40 IJAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cccc(Cl)c4C)cnc23)cc1 38487078 RLWJSXHAUGGYJH-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB COc1ccc(CN2CCC[C@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1 72330506 JWGROBAGJQJLRC-OFVILXPXSA-N 433.527 4.613 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@@H](c3cccc(-c4cccc(NC(C)=O)c4)n3)C2)cc1 72349564 DIXAWWRCSIBEDC-JOCHJYFZSA-N 443.547 4.664 0 40 IJAB O=C(CCC1CCCC1)N1CCC[C@H](c2nn(CCOc3ccccc3)c3nccnc23)C1 72395905 XNRTTWQPNMMDKD-NRFANRHFSA-N 447.583 4.582 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 95475159 UHICJOFSJNVULT-MMOPVJDHSA-N 426.384 4.659 0 40 IJAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 102906784 WGLLFPJRXZWYTO-FTRWYGJKSA-N 437.348 4.717 0 40 IJAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CNc1ccc2nc(SC3CCCC3)sc2c1 104213411 VZBUWDULSRFIIS-BIPCEHGGSA-N 425.579 4.508 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)CCCC(=O)Nc1cccc(C(F)(F)F)c1 138534416 DXSDTASZETXNLN-UHFFFAOYSA-N 436.430 4.613 0 40 IJAB COc1ccc(OC[C@H](C)NC(=O)COc2ccc3ccccc3c2Br)cc1 218905191 KRRKZDPJLMHZPI-HNNXBMFYSA-N 444.325 4.573 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 220355478 PJENNIIVBMUTEQ-LLVKDONJSA-N 435.760 4.748 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1Cl 222665099 GUUDZEZRKSCSEF-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222889070 FTOOIGUNCSYBQD-IBGZPJMESA-N 428.548 4.625 0 40 IJAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 223241973 HUCHHLDHFVIKRF-FCHUYYIVSA-N 441.000 4.919 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223355603 WJDJWCLLFRNCCG-SFHVURJKSA-N 427.759 4.743 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223814496 JJIGAESZOTWNBP-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 224046428 ZSKRDZLMZMTYOO-QGZVFWFLSA-N 449.016 4.774 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1 224253797 PYHOWKSDEMUWNN-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cccc(C)c1 224349362 ZSXBCAUEDYXUDQ-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 224354888 VFPQRAQTQSSIPS-FQEVSTJZSA-N 436.980 4.905 0 40 IJAB CCc1ccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 224431930 TVZAPYOUILZSIH-UHFFFAOYSA-N 442.968 4.975 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224897003 LYZMMYONNDCNRH-OAHLLOKOSA-N 437.433 4.872 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224976100 ITEIOXRITJUWON-ZWKOTPCHSA-N 433.017 4.905 0 40 IJAB CCOC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 225052874 SRSCQHIYTBQFSL-UHFFFAOYSA-N 438.332 4.905 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC[C@@H](C)C3)n2)o1 225915487 KHJFWWJBJNWREL-MRXNPFEDSA-N 437.569 4.893 0 40 IJAB Cc1cccc2nc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccc(Cl)cc5)o4)C3)cn12 257260785 LEIJVJVEVQNMCV-GOSISDBHSA-N 434.927 4.895 0 40 IJAB O=C(N1C[C@H]2[C@@H](Oc3ccccc3)CC[C@H]2C1)C1(c2ccc(Cl)cc2)CCOCC1 257285125 PFTOGXYZFPRBCU-NMNUPHIUSA-N 425.956 4.704 0 40 IJAB CCN1CCN(Cc2ccc3[nH]ccc3c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 257309655 UBVJSMDVJXCCKH-RUZDIDTESA-N 438.575 4.753 0 40 IJAB CCc1nc(S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C(=O)O)n[nH]1 408631820 LXOKCRBGPBPVAZ-DHDCSXOGSA-N 434.315 4.916 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 408647877 XSQQJEWORKDCFF-SFHVURJKSA-N 442.943 4.987 0 40 IJAB C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1)c1ccccc1 409003860 VPUBLLXFRAWGQM-KOSHJBKYSA-N 427.504 4.745 0 40 IJAB CSc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 409006145 MRTMEESXGVMQIR-UHFFFAOYSA-N 440.590 4.547 0 40 IJAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccc2ccccc2c1 409037283 TUUXDBJLKQBJBH-STZFKDTASA-N 432.545 4.847 0 40 IJAB Cc1c(F)cccc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 409165626 AGONMXMQSBSDHQ-ZDUSSCGKSA-N 434.924 4.787 0 40 IJAB O=C(N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1CO)c1cc(-c2ccccc2)ccc1Cl 535632148 OIMVWMWLKYTPIZ-RCZVLFRGSA-N 434.967 4.620 0 40 IJAB Cc1noc(C)c1CCC(=O)N1CC[C@@H](Nc2cccc(F)c2)[C@@H](Cc2ccccc2)C1 1848357408 AIYIJFIKSWWLPX-SQJMNOBHSA-N 435.543 4.935 0 40 IJAB CCc1ccc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)cc1 1889302868 QCPSHYZCSNEYOF-UHFFFAOYSA-N 440.475 4.914 0 40 IJAB Cc1cccc2cc(CN(Cc3cccnc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c12 874561 LGGJFZWVIZOEOA-UHFFFAOYSA-N 432.524 4.770 0 40 IJAB CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1ccc(C)cc1 906811 MZLMFOIQFHKKPC-OAHLLOKOSA-N 429.977 4.991 0 40 IJAB COc1ccccc1Nc1nc2cc(C)ccc2nc1NS(=O)(=O)c1ccc(C)cc1 1086178 BJODOMMABIQPOC-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O 1105430 KBBQZKXWWSSNBP-UHFFFAOYSA-N 437.384 4.832 0 40 IJAB CC(C)c1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 1357709 PRLLCLBAWQJCOY-OAQYLSRUSA-N 438.553 4.701 0 40 IJAB O=S(=O)(Oc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 2023173 OUPIOIDBIXGYDB-UHFFFAOYSA-N 443.329 4.594 0 40 IJAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)ccc12 2095859 HVKPZSTWAJEFSZ-KRWDZBQOSA-N 449.569 4.606 0 40 IJAB biogenic Cc1ccc(CN2CCc3c(OCC(=O)Nc4cc(C)cc(C)c4)cccc3C2=O)cc1 2716426 BEMQJCJRTNBJON-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1)c1ccc(F)cc1 3111099 CSEVWNCCPMFDKG-UHFFFAOYSA-N 434.286 4.673 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)SC2=N[C@H](C(C)C)C(=O)N2c2ccc(C)cc2)cc1 3249278 FXKNDJMOWPJUOF-DYESRHJHSA-N 437.565 4.685 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(Nc3cccc(C)c3C)s2)cc1 3316471 ZXQFFDUCBBBMLG-AWEZNQCLSA-N 441.582 4.976 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1 3321966 TZXRLKAIQUFSPT-UHFFFAOYSA-N 430.460 4.819 0 40 IJAB aggregator c1ccc([C@H]2OC[C@H]3O[C@H](c4ccccc4)O[C@H]([C@H]4CO[C@H](c5ccccc5)O4)[C@H]3O2)cc1 4403245 YZYKMYZMAYASBX-FBOHGLQDSA-N 446.499 4.698 0 40 IJAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3N2)cc1 7059446 QIIVTBLBMPRMGE-ROUUACIJSA-N 432.402 4.510 0 40 IJAB CC(=O)N1CCC(C(=O)N(Cc2ccc(F)cc2)c2nc(-c3ccccc3)cs2)CC1 8965826 DKRHUHHBSJACFM-UHFFFAOYSA-N 437.540 4.741 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2Cl)cc1OCC 9195003 QNTQKPFRNDHHHM-ZDUSSCGKSA-N 431.876 4.593 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)cc1Br 9198212 FONAZFPENLMSTP-UHFFFAOYSA-N 437.750 4.927 0 40 IJAB CSc1ccc2cc(CN3C(=O)N[C@@](C)(c4cc(F)ccc4F)C3=O)c(Cl)nc2c1 9253798 OJZVURLQXAXMQW-NRFANRHFSA-N 447.894 4.856 0 40 IJAB Cc1ccc(Sc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4)C3=O)cc2)cc1 9324010 XEONWLCHFIWLMD-PXLXIMEGSA-N 443.528 4.678 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1cccc2ccccc12 9517630 SGBBITJAQGZLJW-UHFFFAOYSA-N 429.480 4.839 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@@H](C)c3cccc(Cl)c3)c(=O)c12 9549752 VWLODXAVBMZPTA-HNNXBMFYSA-N 437.952 4.964 0 40 IJAB CCOc1ccc(-c2cnc(NCc3ccc(Br)cc3)n2CCOC)cc1 9601573 VSOYLWATFWSECL-UHFFFAOYSA-N 430.346 4.970 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CSc4nnnn4C4CCCC4)[nH]c(=O)c23)cc1 9740689 YEBASEMKKVIQJP-UHFFFAOYSA-N 438.582 4.662 0 40 IJAB Cc1nnc2ccc(-c3cccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 9829195 NLXPVWQMIJTQDP-GFCCVEGCSA-N 442.306 4.813 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 10324304 DVXCPRSFJQDYTP-UHFFFAOYSA-N 440.590 4.935 0 40 IJAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2Cl)cc1 10331014 ROIPXRKCLXIAJO-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCC[C@H]1c1nc2ccccc2[nH]1 10629518 KCUXSAAXLVAWIL-HNNXBMFYSA-N 429.851 4.761 0 40 IJAB COc1cccc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(OC)c(OC)c2)c2ccccc2)c1 10795865 ANNLKXDIOWRKQN-IVYUTVGYSA-N 447.487 4.649 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 12196746 CZGKORXWHBAQKP-URXFXBBRSA-N 432.451 4.863 0 40 IJAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccn23)c1 12342105 ODYBAUAHXBYNEV-UHFFFAOYSA-N 433.895 4.975 0 40 IJAB C[C@@H](NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1 12605277 SVIUSLJRXZVIJD-OAHLLOKOSA-N 446.931 4.700 0 40 IJAB CCOC(=O)c1c(C(=O)COC(=O)Cc2c(Cl)cccc2Cl)c(C)n(CC)c1C 12693236 UAEQNVSRRXGZCG-UHFFFAOYSA-N 440.323 4.577 0 40 IJAB COc1cc(NC(=O)c2cc(-c3ccccc3F)nc3onc(C)c23)cc(OC)c1OC 12760182 LEUDFCCPQJUKRA-UHFFFAOYSA-N 437.427 4.615 0 40 IJAB Cc1csc(SCc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)oc3ccccc23)n1 13121129 VROMUGYRHPKBIF-UHFFFAOYSA-N 439.562 4.725 0 40 IJAB Cc1cccc(C)c1N1C[C@H](c2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)CC1=O 15922046 GAXKFBIVWXXHRB-OAQYLSRUSA-N 446.595 4.819 0 40 IJAB Cc1nc2ccc(C(=O)O[C@@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc2nc1C 19298413 OHDGJTKQIDPXRH-INIZCTEOSA-N 433.508 4.659 0 40 IJAB COc1cccc(-c2ccc([C@@H]3CN(C(=O)c4nccc5ccccc45)CCO3)nc2)c1 19692610 HUCVCPBTAXZBAI-DEOSSOPVSA-N 425.488 4.519 0 40 IJAB CCN(C(=O)c1ccc2c(c1)ncn2C1CC1)[C@H]1CCO[C@@H](c2ccc(CN(C)C)cc2)C1 19711783 IYWIWXYANDXMEF-JYFHCDHNSA-N 446.595 4.815 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3cccc4cccnc34)C2)ncc1C(=O)Nc1ccccc1 19765136 IKQHZGFPEOUMOU-JOCHJYFZSA-N 437.547 4.965 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20495796 BXNYQKJURQCVPS-JOCHJYFZSA-N 440.540 4.597 0 40 IJAB COc1ccc(OC)c(Nc2nc(Nc3ccc(OC)c(Cl)c3)c3cnn(C)c3n2)c1 21873424 DKWQIFYJKLAVQP-UHFFFAOYSA-N 440.891 4.530 0 40 IJAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NC1CCCCC1 22274561 QAKIKNCYFRZLEA-UHFFFAOYSA-N 441.380 4.638 0 40 IJAB CN(C(=O)CSc1ccccc1C(=O)N1CCc2sccc2C1)C1CCCCC1 22328830 COLHHPJMEGNWPZ-UHFFFAOYSA-N 428.623 4.830 0 40 IJAB CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)ccc1OCC(C)C 23054857 MLVCHHFXZSOQGW-UHFFFAOYSA-N 448.445 4.972 0 40 IJAB c1ccc(-c2csc3nc(-c4cccnc4)nc(NCCCN4CCOCC4)c23)cc1 23983470 GFDICEMCLNHQHD-UHFFFAOYSA-N 431.565 4.555 0 40 IJAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(C)cc1 30864481 WSNKSUDHDDDYSG-DEOSSOPVSA-N 436.577 4.842 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 31876009 FYNZWVJOPBPENF-MRXNPFEDSA-N 435.476 4.563 0 40 IJAB C[C@H]1CN(Cc2ccc(CNC(=O)CCCc3ncc(-c4ccccc4)o3)cc2)C[C@H](C)O1 32665575 QNSHPODDWILZKK-SFTDATJTSA-N 447.579 4.590 0 40 IJAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(Br)c3)C(O)=NC2=S)cc1 33631288 TZKYLYMLKURBCT-XNTDXEJSSA-N 445.338 4.692 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)Nc4nccs4)C3)cs2)cc1 40146437 ASHAXQQKZPWJQZ-KRWDZBQOSA-N 440.594 4.881 0 40 IJAB COc1ccc(-c2cc(NC(=O)c3ccccc3[S@@](C)=O)ccc2OC(F)F)cc1 57892393 IYIBPFFETAIWFD-PMERELPUSA-N 431.460 4.953 0 40 IJAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1cccc(OC(F)(F)F)c1 67299298 WTUJFRSYTMFISS-MEFGMAGPSA-N 444.365 4.792 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)CC2CCCCC2)C1 72395976 YCQGKQRMEQSRLY-SANMLTNESA-N 437.584 4.552 0 40 IJAB Cc1nn(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)c2noc(C)c12 84067710 BPEYLUJNCRQBTO-UHFFFAOYSA-N 431.883 4.556 0 40 IJAB Cc1nc(Cl)cc(N2CCC[C@@H]2c2nc(Cc3ccc(Br)cc3)no2)n1 95394832 PEUSJJPMEIZKDA-CQSZACIVSA-N 434.725 4.516 0 40 IJAB CC(C)n1c2ccccc2c2c1cc(C(=O)NCc1ccc(F)cc1F)n2C(=O)N(C)C 96037372 KPDPGNLGRSNKOR-UHFFFAOYSA-N 438.478 4.915 0 40 IJAB COc1ccc(C(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1 100223312 MWCGPJXRXPZAKB-FUHIMQAGSA-N 443.613 4.592 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 219110467 AIJIGWCJWHIIJI-IERDGZPVSA-N 434.577 4.545 0 40 IJAB CC(C)Oc1cccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c1 219180413 AGLTUXQLBVJQAL-UHFFFAOYSA-N 448.544 4.652 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 223086860 NUYQHPWSPLGOKI-JKSUJKDBSA-N 436.980 4.903 0 40 IJAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223198164 JIWBHSOPZGCSGP-AREMUKBSSA-N 446.566 4.925 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223685058 ONBSKNXARHXEPQ-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)[C@@H](C)C(=O)NCC(C)C 224133435 XMBKARTZBBXHEC-FQEVSTJZSA-N 445.003 4.834 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 224325293 DDXYYQGBEWUJAQ-JOCHJYFZSA-N 428.960 4.585 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224350666 RGYFUZXIHQXLED-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB CN(Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccccc1 224406398 UDRWYRHKNZROGT-UHFFFAOYSA-N 448.466 4.778 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(Cl)c3)cc2C)cc1 224497268 ZKKFCDCAEKWREL-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)cc1 224612379 PPOKXAJTCDMAFO-DHIUTWEWSA-N 430.508 4.894 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225244096 CAVDAKDHERXECV-RBUKOAKNSA-N 442.575 4.834 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1 225923711 YWAGAOISQYVCBE-OAQYLSRUSA-N 428.598 4.685 0 40 IJAB S=C(NCc1ccccc1Cl)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 225938900 VLKUPUAJCDKCSZ-UHFFFAOYSA-N 444.391 4.833 0 40 IJAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409244367 BOLZDKKAWIPRDP-SKCQWOFPSA-N 428.916 4.927 0 40 IJAB CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2)C1=O 409253874 VTAFBDLXNQRTRL-WOJGMQOQSA-N 431.897 4.518 0 40 IJAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409362861 TVUPCECJHJCIAD-UHFFFAOYSA-N 436.965 4.772 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1 2037912643 SDBHCUMMBMDHGT-XMMPIXPASA-N 431.960 4.539 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@H]2Sc2ncccn2)cc1 797114 OITMRGUQXMGHLC-FGZHOGPDSA-N 433.558 4.805 0 40 IJAB aggregator Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3cccc(C)c3)C2=O)cc1 2108366 YBYVPVNHTMOOIJ-LSYYVWMOSA-N 449.554 4.670 0 40 IJAB biogenic COc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)cc(OC)c1OC 2761975 KRJDGBCOIUAYNR-UHFFFAOYSA-N 436.295 4.516 0 40 IJAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)C1c3ccccc3C2(Br)c2ccccc21 3018779 UYPPQVXIBQXKQU-ISQHLFTMSA-N 430.301 4.590 0 40 IJAB biogenic CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)cc1 3226666 AEMCMJYTFAMESZ-UHFFFAOYSA-N 445.519 4.987 0 40 IJAB CCOc1ccc(C2=N/C(=C/c3cc(Br)ccc3OC)C(=O)O2)cc1OCC 3316628 AKRIXJCJJHDJJJ-LFIBNONCSA-N 446.297 4.600 0 40 IJAB O=C(/C=C/c1cccc(Cl)c1)Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21 3583310 JTHYXTLMVCOLNK-OUKQBFOZSA-N 438.892 4.520 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3cccc(Cl)c3)cc2c1 6300300 QFXRALQXLYTZPP-UHFFFAOYSA-N 440.975 4.784 0 40 IJAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccc2[nH]c(=O)[nH]c2c1 8824737 MLKFYFGPXRBSDE-UHFFFAOYSA-N 442.500 4.909 0 40 IJAB Cc1cc(C)cc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)c1 8852053 PHAXTJYQINTJDA-UHFFFAOYSA-N 429.542 4.811 0 40 IJAB OC[C@H]1COc2ccc3ccccc3c2[C@H]1NC(=S)Nc1cccc(C(F)(F)F)c1 8855271 NEYKBCUEJKHLAF-XOBRGWDASA-N 432.467 4.887 0 40 IJAB CCOc1ccc(N2C[C@@H](CNC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1 9039746 PWJTZGDVFMHOLM-HXUWFJFHSA-N 443.547 4.527 0 40 IJAB O=C(COc1ncnc2sccc12)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9120627 LFWCGJQPUHEMCT-QGZVFWFLSA-N 438.896 4.694 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1 9238253 YZOGMPNPODSHME-LEWJYISDSA-N 427.533 4.651 0 40 IJAB O=C(Nc1ccc2c(c1)OCCCO2)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9255127 NWVDFBGEUVYVFN-UHFFFAOYSA-N 436.533 4.665 0 40 IJAB COc1ccccc1C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1)N2 9344926 YAQRYNCTSOAIAN-LEWJYISDSA-N 425.492 4.685 0 40 IJAB Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2)c(C)c1 9348471 MAEGRJLFCPYHOS-UHFFFAOYSA-N 432.545 4.849 0 40 IJAB CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 9426406 SWSOAZXTWACFIX-UHFFFAOYSA-N 426.325 4.563 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2Cl)NC(=S)N1 9443178 TZGLBQLYSOKWHZ-MRXNPFEDSA-N 425.863 4.790 0 40 IJAB CC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccccc1 9469569 XHXPPOJXYYACHC-VQTJNVASSA-N 441.645 4.525 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9589416 AXFGNHYYJYSDGH-UHFFFAOYSA-N 433.509 4.623 0 40 IJAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Nc3ccccc3OC)c2c1C 9666068 WYBCZMIBISJLTF-UHFFFAOYSA-N 440.569 4.915 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nncn2-c2ccccc2)cc1 9847545 OOZXPQYCCUPFTR-UHFFFAOYSA-N 436.562 4.663 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)n1CCc1cccs1 9875719 GRVBVIPSLSNMHL-UHFFFAOYSA-N 437.594 4.575 0 40 IJAB COc1cccc(N(C(=O)Cc2ccc3c(c2)OCCO3)c2nc3ccccc3s2)c1 9950562 DHFPAJVORIIQDE-UHFFFAOYSA-N 432.501 4.984 0 40 IJAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1C 10009807 JFTYRLDBGVVCES-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1 10252624 RNIOVGFEVKWJMY-UHFFFAOYSA-N 441.361 4.702 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C 10368071 AUSUWCXPNKUPHR-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB Cc1cc(S[C@@H](C(=O)O)c2ccccc2)nc(S[C@H](C(=O)O)c2ccccc2)n1 12138901 IFWPLAOXKJPRSW-MSOLQXFVSA-N 426.519 4.621 0 40 IJAB COc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl 12371151 WIERCMHDCXKINJ-HUUCEWRRSA-N 447.318 4.934 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)ncn3[C@H](C)c2ccccc2)cc(OC)c1OC 12401960 SXDIOBPXUNFYTO-MRXNPFEDSA-N 431.492 4.924 0 40 IJAB COc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccccc32)cc1OC 12486083 RMCUVXSAFQHIND-UHFFFAOYSA-N 436.309 4.900 0 40 IJAB CSCc1nc2ccccc2n1CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12559159 DEOMACOBVJLDCB-INIZCTEOSA-N 436.606 4.915 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)cc12 12705935 NLYNMRKBBICRPC-UHFFFAOYSA-N 440.975 4.784 0 40 IJAB COc1ccc(NC(=O)c2cc(C)oc2C)cc1S(=O)(=O)Nc1ccccc1Cl 13012546 MWDZYVSHMNDGMH-UHFFFAOYSA-N 434.901 4.612 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccc2ccccc2c1 13057240 HHPFAKMHISKDDK-UHFFFAOYSA-N 435.911 4.547 0 40 IJAB COCCNc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)s1 13134929 AMEYKOFJKHAHHQ-UHFFFAOYSA-N 430.580 4.518 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712098 OOAMFMVGYMLJRQ-INIZCTEOSA-N 435.760 4.830 0 40 IJAB O=C(c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21)N1CCOCC1 13717243 SGZARMALIVUGFP-UHFFFAOYSA-N 431.517 4.994 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4c(C)[nH]c5ccccc45)[C@H]3C2=O)cc1 13759366 IMAMIZIOEHBMBJ-DSITVLBTSA-N 437.499 4.836 0 40 IJAB CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCc3c(Cl)cccc3Cl)cc2)C1 13899183 XBQPVBLBOYPNOY-HNNXBMFYSA-N 435.351 4.698 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)C[C@](O)(c3ccccc3)C(F)(F)F)cc2)cs1 14241771 QEEKXPUEXWREEL-NRFANRHFSA-N 434.483 4.617 0 40 IJAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Oc1ccc(-c2ccc(C)cc2)cc1C 14358903 CPSIISLJWLFAKQ-DEOSSOPVSA-N 449.572 4.652 0 40 IJAB COc1cccc(-c2nc(CSc3nc(O)cc(-c4ccncc4)n3)c(C)o2)c1OC 16840808 PYJGTEWXHMLBPA-UHFFFAOYSA-N 436.493 4.517 0 40 IJAB CC(C)N1CCc2c(O)nc([C@@H]3CCCN3C(=O)[C@H](c3ccccc3)C3CCCC3)nc2C1 19448377 QLOBMSMQOHMTDO-BJKOFHAPSA-N 448.611 4.586 0 40 IJAB CCNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)c2ccc(C)s2)C1 19528611 DGYNQVQRDILTED-SANMLTNESA-N 447.604 4.720 0 40 IJAB Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)CCc2nnc(C(C)C)o2)n1 19687029 JWUZYVKVHPRKNU-QFIPXVFZSA-N 436.531 4.923 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cccc(C)c2C)S1(=O)=O 20063516 XZPKTQJPTKDZJN-UHFFFAOYSA-N 432.545 4.871 0 40 IJAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1occc1CS(=O)(=O)c1ccccc1 22020594 HSCGRKLEMFYLMC-SFHVURJKSA-N 447.965 4.874 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 22527596 OTFBKPHBUNXCKK-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Cc1occc1-c1nc2s/c(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2n1 28166526 WZHVJLZEUIOVKE-LICLKQGHSA-N 443.406 4.546 0 40 IJAB CCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nc(C(C)(C)C)no3)nnc12 32754499 KPABBUPPRHOKKY-CQSZACIVSA-N 440.573 4.768 0 40 IJAB O=C(CSc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1 33668057 ZIMAYLZNULWTKH-UHFFFAOYSA-N 441.778 4.670 0 40 IJAB Cn1c2ccccc2c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)nc21 35312590 HHZJQOZDCCTSNQ-UHFFFAOYSA-N 439.544 4.514 0 40 IJAB O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCN(c2ccccc2)CC1 36625104 ZSEBBWGBTTUJLE-UHFFFAOYSA-N 429.998 4.904 0 40 IJAB CCN(C(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O)C12CC3CC(CC(C3)C1)C2 40129120 BIRFRUYLPBHGIH-UHFFFAOYSA-N 428.573 4.842 0 40 IJAB O=C(Nc1ccc2[nH]c(-c3cccc(F)c3)nc2c1)C1CCN(C(=O)c2cccs2)CC1 40150670 DEQCNEUVFZUTJZ-UHFFFAOYSA-N 448.523 4.921 0 40 IJAB O=C(CSCc1ccc(Br)cc1)NCc1ccc(CN2CCCC2)cc1 44857224 KWTXMQXHDORLIS-UHFFFAOYSA-N 433.415 4.595 0 40 IJAB O=C(c1ccc(Br)o1)N1N=C(c2ccco2)C[C@H]1c1ccc2nccnc2c1 44894103 SKHNSIABACEABZ-INIZCTEOSA-N 437.253 4.570 0 40 IJAB C[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2N1 67197419 NXPPIUCXYHIVBE-CLAHSXSESA-N 436.217 4.537 0 40 IJAB CC(C)[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2ccccc2[nH]1 68785714 MVIOBCPMVAMRBZ-UTKZUKDTSA-N 438.959 4.582 0 40 IJAB O=C(OCc1c(Cl)cccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100390804 GKKJSWHQVVLNIT-FEBSWUBLSA-N 442.298 4.662 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]2C1 102070997 AHBMUDLOQLFHKT-VMDGZTHMSA-N 442.309 4.594 0 40 IJAB O[C@H](COc1ccccc1)Cn1/c(=N/c2nc3ccccc3s2)sc2ccccc21 103550992 AMORRMAYMDZECG-LDWQWDCMSA-N 433.558 4.985 0 40 IJAB C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913743 XBSQTYHEGZTYJE-IUZVUQNBSA-N 433.633 4.623 0 40 IJAB CCOC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2Cl)c1C 218945886 UUBRZSMGLWOKIV-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB COCCNC(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2Cl)c1 219840132 BGQXBCQLAIPTAT-UHFFFAOYSA-N 438.911 4.548 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742319 UDHAZUUZXGKBRY-UTKZUKDTSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(C)C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222494601 VFUHWZFGYCBQJT-GOSISDBHSA-N 438.977 4.655 0 40 IJAB Cc1cc(C)cc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)c1 223469218 ODRYBAXSJVYKPF-UHFFFAOYSA-N 430.614 4.830 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106289 GBKZGMJWMDWXED-UHFFFAOYSA-N 429.026 4.849 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 224109340 RFEQCYPDMHMEMN-IBGZPJMESA-N 442.600 4.578 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N3CCc4ccccc43)c2)cc1 224343489 PGSHXOGWJHCVMN-UHFFFAOYSA-N 440.952 4.676 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224455407 MKPWKHWAODGQBE-HXUWFJFHSA-N 436.577 4.697 0 40 IJAB COc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@H](C)C(=O)NCC(C)C)cc1 224480310 JQPSNKGGZPNHLA-OAQYLSRUSA-N 446.591 4.971 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 225134843 PDHRLNZCBOAVLI-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB CCOc1ccc([C@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OCC 225751924 NHFZNFNNAGBINP-KRWDZBQOSA-N 441.597 4.967 0 40 IJAB COc1ccc(-c2nnc(NC(=O)COc3cc(C)c(Br)c(C)c3)s2)cc1 225826496 NFUNHXMWHBCCQN-UHFFFAOYSA-N 448.342 4.611 0 40 IJAB CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC3CCCCC3)n2)CC1 226008274 FHCRHPXJJDBBCG-GOSISDBHSA-N 430.666 4.568 0 40 IJAB c1cnc(Oc2cccc(CN3CCOC[C@H](Cc4ccc5ccncc5c4)C3)c2)nc1 257225970 FIQBKIVNGBQBPO-JOCHJYFZSA-N 426.520 4.508 0 40 IJAB CCOc1ccccc1-c1ccc(C(=O)O)c(CCc2cc(OC)c(OC)c(OC)c2)n1 257333799 YDCBGCRNAOISNL-UHFFFAOYSA-N 437.492 4.657 0 40 IJAB Cc1cccc(C(C)C)c1N(CCCC(=O)NC[C@H](C)c1ccccc1)S(C)(=O)=O 260842727 VJCPYJXQJXTZNY-FQEVSTJZSA-N 430.614 4.585 0 40 IJAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 260916283 IHRHWRQBYXXKOY-AGILITTLSA-N 432.593 4.802 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 408642388 OKCWWHGYVVTIDM-KRWDZBQOSA-N 428.916 4.679 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H](C=C3C)[C@H]2C1=O 408674434 ZVJCFYIPRYVSSE-WJFJTQNHSA-N 428.532 4.765 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 408679553 NTUFGATVFPEPKO-OAQYLSRUSA-N 444.940 4.937 0 40 IJAB COc1ccc(NC(=O)c2cnc3onc(C)c3c2)cc1OCc1ccc2ccccc2n1 590258616 OXGQXFBCHVYIKN-UHFFFAOYSA-N 440.459 4.919 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cc(F)cc(F)c1 643584687 UPDMDDUGWBBFPU-NRFANRHFSA-N 444.522 4.767 0 40 IJAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NCC(C)C)cc1 884268 BBHKUXCPTLJRQV-UHFFFAOYSA-N 437.609 4.686 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c3c(sc2n1)C[C@@H](C)CC3 1326207 KVSZADZNTJLHSH-LBPRGKRZSA-N 441.578 4.627 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)CCCC4 1372252 GBIFYJONFYCECI-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB COC(=O)c1ccccc1SC[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1 1394096 LUWGBYIMLBXUNS-GGAORHGYSA-N 433.529 4.978 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 2395131 KQRMKGRPDRLTAR-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB COc1cc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)cc(OC)c1OC 2483564 RQIVBMGQADOEAW-UHFFFAOYSA-N 439.537 4.514 0 40 IJAB O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccc(Cl)cc1)c1ccccc12 2692139 LMOQDFPZFBOPDV-UHFFFAOYSA-N 435.896 4.507 0 40 IJAB NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1 3291841 JHYVLAVQIBKHSL-UHFFFAOYSA-N 436.924 4.957 0 40 IJAB CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)Nc3ccc(F)cc3)nc2s1 3325615 KPFHUWZQBLXFPJ-UHFFFAOYSA-N 439.537 4.880 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3ccccc3c2=O)c1 3348147 MKEGHKLJFIJSEO-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C(C)=O)c2)ccc1C 3611530 CZIYHPRWPWFPBX-UHFFFAOYSA-N 436.533 4.665 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)cc1OC 4057424 XSOPROKNVPAYLL-UHFFFAOYSA-N 444.457 4.506 0 40 IJAB COc1ccc([C@@H](CNC(=O)COc2cc(C)c(Cl)c(C)c2)N2CCCCC2)cc1 6744554 MGDLHFQNAXZSDE-JOCHJYFZSA-N 430.976 4.688 0 40 IJAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccco1 8686305 OXDUKHCCTUESQV-OAHLLOKOSA-N 430.599 4.826 0 40 IJAB CCCCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nnc1-c1ccc(OC)cc1 9283312 WBTZMYHTJMEIRF-UHFFFAOYSA-N 438.553 4.687 0 40 IJAB Fc1ccccc1-c1nnc(SCc2cn3cccnc3n2)n1CCc1ccccc1 9441413 XXRFFWQEQFMMAY-UHFFFAOYSA-N 430.512 4.662 0 40 IJAB O=C(CSc1nnc(-c2ccco2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 9512765 LAFVQOVNBVQMQE-UHFFFAOYSA-N 438.431 4.679 0 40 IJAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 9707683 SBSCVIYPVQKWDS-UHFFFAOYSA-N 438.530 4.715 0 40 IJAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccc(OC)c3OC)C2)cc1OC 10059057 OZNKAWUUZYZUKR-NRFANRHFSA-N 446.503 4.713 0 40 IJAB O=C(NCCC1=CCCCC1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 10119412 IAOUOOIJIDGVKB-UHFFFAOYSA-N 444.984 4.712 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)CCc4ccccc4)ccc32)cc1 10220764 FSXFBWPCFPWWKT-UHFFFAOYSA-N 434.561 4.708 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc(Cl)ccc1Cl)S(C)(=O)=O 10362750 HLWLIKYNVXYUTJ-LLVKDONJSA-N 435.760 4.748 0 40 IJAB Cc1cccnc1[C@H](Cc1ccsc1)NC(=O)c1noc(C)c1Cc1c(C)noc1C 12229629 RJOYJYZZGADHKW-FQEVSTJZSA-N 436.537 4.657 0 40 IJAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1 12402079 IOYKJNDKCHGIMR-OPXMRZJTSA-N 437.923 4.681 0 40 IJAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1 12704980 RPYRSWXPRZAKDA-UHFFFAOYSA-N 440.632 4.721 0 40 IJAB COc1ccc([C@@H](NC(=O)Cn2cnc3cc(-c4ccccc4)sc3c2=O)C(C)C)cc1 12798895 PEPVDWXDSUAAGX-QHCPKHFHSA-N 447.560 4.647 0 40 IJAB O=C(CCC(=O)c1ccc(F)cc1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 12943426 HQZXEUKISPYUQT-UHFFFAOYSA-N 427.479 4.958 0 40 IJAB O=C(O)c1ccc(-n2c(/C=C/c3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1 13087029 HKBCLLAGNDHRQB-VGOFMYFVSA-N 434.398 4.856 0 40 IJAB COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@@H](C)N(C)C[C@@H]2C)C(C)=O)cc1OC 13475984 XQWITZSWWXOLEV-FYQCMVGJSA-N 438.612 4.741 0 40 IJAB COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c1OC 13811566 JSWPRIAHPPABAV-ZCYQVOJMSA-N 438.487 4.508 0 40 IJAB O=C(CCSc1ccc(F)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 15880243 ZVGNTRSKGHZYLA-UHFFFAOYSA-N 427.570 4.961 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cs1 16104212 ZOQGOBQUARHSRZ-CSKARUKUSA-N 443.431 4.801 0 40 IJAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(C)cc2)c(OC)c1 17042300 QRIZXKXCRWQFHP-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB O=C(NCc1ccc(F)cc1)c1cc(C2CCN(Cc3ccc4ncccc4c3)CC2)no1 19347003 OAXVXSYWGOHZLJ-UHFFFAOYSA-N 444.510 4.672 0 40 IJAB C[C@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1ccnc1 19455222 DQTZUCQUHHYDDA-HUUCEWRRSA-N 449.502 4.778 0 40 IJAB CCc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 19934316 OONJKHZGCVEDRS-FQEVSTJZSA-N 436.577 4.630 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 20063430 CHYCBOGUMHKGEH-UHFFFAOYSA-N 438.936 4.826 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20105466 JTNOPNINBBZNHV-KRWDZBQOSA-N 442.968 4.892 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1C 20411861 CCNBTLHUXYYROJ-UHFFFAOYSA-N 427.551 4.605 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc(Cl)cc2)C12CCCCC2 20745321 VANOQAHJZDNYOG-QFIPXVFZSA-N 440.971 4.545 0 40 IJAB Cc1cccc(OCc2nnc(SCc3ccc(I)cc3)o2)c1 20760044 SSXWBIILFPHKKV-UHFFFAOYSA-N 438.290 4.854 0 40 IJAB CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C(C)C)c1 22257948 YLSARNYZCHRPSU-UHFFFAOYSA-N 429.630 4.963 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430067 TZYKVQVTCPARRI-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB COc1cc(OC)cc(C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)c1 23147953 GUFSQELHJUXDBS-RMKNXTFCSA-N 431.488 4.835 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nnc(C4CC4)s3)[C@@H]2c2ccccc2)cc1 23967998 YAYCRADZYCJVAY-FPOVZHCZSA-N 448.548 4.547 0 40 IJAB O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)Cn1cnc2cc(F)c(F)cc21 25256997 NVXFZUQCZKHRRF-SFHVURJKSA-N 430.401 4.760 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)o2)cc1 27525732 IDMWYONBYSCVPN-UHFFFAOYSA-N 435.452 4.543 0 40 IJAB Cc1cccc(CSc2ncc(Br)c(C(=O)Nc3cccc(O)c3)n2)c1 28403452 COZSWNBXIMKNEV-UHFFFAOYSA-N 430.327 4.798 0 40 IJAB O=S(=O)(CCSc1nnc(-c2cccs2)n1C1CC1)c1ccc(Cl)cc1 29888394 MWVMPCNIXPOWGF-UHFFFAOYSA-N 425.988 4.561 0 40 IJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(-n2cnnc2)c1 32646837 KPQLKHNLGUTFDT-CQSZACIVSA-N 429.318 4.561 0 40 IJAB COc1cccc(-n2c(SCc3nc(-c4cccs4)no3)nc3ccccc3c2=O)c1 32671897 ZAGSAGDTXPPEST-UHFFFAOYSA-N 448.529 4.798 0 40 IJAB COc1ccccc1[C@H](C)N(C)C(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 32796612 XGEOFBQOOPRMLK-KRWDZBQOSA-N 427.504 4.536 0 40 IJAB CC[C@@H](C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 36007364 BHKYXJZGXBVITE-WDBKCZKBSA-N 445.283 4.834 0 40 IJAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 39753265 KINKUKHOZMIDMA-UHFFFAOYSA-N 437.559 4.739 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)nn12 57316982 GRQFYHUHYILITJ-UHFFFAOYSA-N 441.944 4.865 0 40 IJAB COc1cc([C@H](C)NC(=O)N(Cc2cccc(O)c2)C2CC2)ccc1OCc1ccncc1 58202280 GLIATDVIPJKSBU-SFHVURJKSA-N 447.535 4.810 0 40 IJAB CC(C)(C)OC(=O)NC[C@@H](NC(=O)Nc1nc(-c2cccnc2)cs1)C1CCCCC1 72277787 CMYTUOJXBBQDGZ-QGZVFWFLSA-N 445.589 4.800 0 40 IJAB CCOc1cccc2cc(C(=O)NCc3sc(-c4ccccc4C)nc3C)c(=O)oc12 96024506 SAQJBTJTYQETDI-UHFFFAOYSA-N 434.517 4.862 0 40 IJAB COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c(OC)c1 96116273 SOUGXGGJQINUAS-QGZVFWFLSA-N 444.439 4.624 0 40 IJAB biogenic CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)cc1OC)C1=C(O)CC(C)(C)CC1=N2 102660394 OCSAFFWSKCVDMV-LJQANCHMSA-N 444.557 4.724 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCc1ccc(Br)cc1 107600992 DMKIGLOUNJECBJ-UHFFFAOYSA-N 434.359 4.940 0 40 IJAB CC[C@H](C(=O)Nc1cc(C)ccc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699024 TYEHDVXSGFCXNL-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220731833 KMWYGMMSNYPZOT-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CN(c1ccccc1C(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccccc1 222846437 ZGCUNMLPWIBJID-UHFFFAOYSA-N 430.529 4.595 0 40 IJAB COc1ccc(CN(C(=O)CSCc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223061559 CFBSDCRPCJYRLK-IBGZPJMESA-N 442.625 4.569 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 223210899 BLBJIULHTAXHLX-FQEVSTJZSA-N 430.976 4.749 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)cc(C)c1 223312720 IQSFSJMULUBNNN-HXUWFJFHSA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 223815725 NGQQNEWKLYCNRV-JOCHJYFZSA-N 428.548 4.545 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223830147 URTBZZJFRAHEOF-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1 223831034 MAOHXGGFXRMIQJ-INIZCTEOSA-N 437.367 4.624 0 40 IJAB CCOc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 224849152 PDEVGMTXVHYMQW-MOHJPFBDSA-N 448.588 4.975 0 40 IJAB COC(=O)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@H](C)Nc3nc4ccccc4n32)cc1 245237221 XWJKIFFAXWAYSB-IRBZQWRBSA-N 425.488 4.725 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(N(C)C)ncc3-c3ccncc3)CC2)sc1C 257222791 DUSAIPUHPPSEDC-KESTWPANSA-N 449.624 4.987 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)n(C)n1 257265694 LZWUMXQGUUUXNA-KRWDZBQOSA-N 426.948 4.796 0 40 IJAB CCCc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)n(C)n1 257287722 PRGFPPOCDYLLGL-KRWDZBQOSA-N 426.948 4.625 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@H]21 408674389 ZRFLCKAETLVTSE-HLXNBZPMSA-N 440.421 4.659 0 40 IJAB O=C(NCCc1ccc(-c2ccsc2)s1)C(=O)Nc1ccc(OC(F)(F)F)cc1 575414084 QTHOAAFKTDBVGC-UHFFFAOYSA-N 440.468 4.673 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)NC2CCCCC2)c1C 872075 LPVJIXREGDEBBG-UHFFFAOYSA-N 434.945 4.811 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1OC 881560 MRELYNMIQRBLQJ-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 883494 YOHYEUKOAATYCA-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)c1c(O)c2c(n(Cc3ccco3)c1=O)CCCC2 911777 GFEGBLICXZLDNB-UHFFFAOYSA-N 433.291 4.633 0 40 IJAB CCOC(=O)[C@@H](Sc1nnc(COc2ccccc2C)n1Cc1ccccc1)C(C)C 1350601 HKQZLMILPQHEBV-QFIPXVFZSA-N 439.581 4.894 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1)c1cccnc1 1354509 IWZMHVADDMOVQB-UHFFFAOYSA-N 444.491 4.799 0 40 IJAB Cc1cccc2cc(CN(CCc3ccccc3)C(=O)c3cccs3)c3nnnn3c12 1376821 HZOFKRLTAVHWCG-UHFFFAOYSA-N 427.533 4.533 0 40 IJAB Cc1ccc(Nc2nnc(CSc3ccc(Cl)cc3)s2)c(S(=O)(=O)O)c1 1587180 LFAIDABUOLWUEQ-UHFFFAOYSA-N 427.960 4.783 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)CCCSc3ccc(Cl)cc3)sc2c1 2725964 LWMTZIJTIDBSCR-UHFFFAOYSA-N 440.999 4.864 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3ccccc3c2=O)cc1 3242942 FNETVEBBTMFBDX-UHFFFAOYSA-N 441.556 4.766 0 40 IJAB CSCC[C@@H](C(=O)Oc1ccccc1Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3316124 BWERKPAGCQOYFX-QFIPXVFZSA-N 445.540 4.601 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc2C1 3465740 PHWHDKFJPXZJCY-UHFFFAOYSA-N 446.601 4.732 0 40 IJAB COc1cc2c(cc1NC(=O)CN(C)Cc1ccc(OC)c(OC)c1)oc1ccccc12 3585712 GBAWIQRBUMTHBB-UHFFFAOYSA-N 434.492 4.682 0 40 IJAB CC(C)COc1ccc(-c2nc3s/c(=C/c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc1 6214021 NFVGNRAKZCLMQI-KGENOOAVSA-N 433.577 4.698 0 40 IJAB COc1cc(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)no2)cc(OC)c1OC 8587559 FMKJWUCUPNGBMW-UHFFFAOYSA-N 431.448 4.682 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8790717 SOWNFUYKOJOTFG-BOVDGQEDSA-N 449.554 4.775 0 40 IJAB biogenic C[C@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1ccncc1 8995543 HBSBTKFXRAHFBM-HNNXBMFYSA-N 434.879 4.592 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc21 9171808 HRNIGXBXIDPDID-UHFFFAOYSA-N 444.597 4.883 0 40 IJAB Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 9190022 LCTYRJPKCCEEEG-LJQANCHMSA-N 432.955 4.678 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cn1 9245180 QDJPGSVAANMSFW-OAHLLOKOSA-N 445.144 4.544 0 40 IJAB CC[C@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)cc1 9412826 LIQHSCUONWXPLJ-KRWDZBQOSA-N 439.581 4.677 0 40 IJAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 9426968 XPVQZKYPXLRGOF-CSKARUKUSA-N 426.303 4.970 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2OC(F)F)NC(=O)N1 9443210 HJKKMGHLCARCIM-MRXNPFEDSA-N 441.356 4.573 0 40 IJAB CC(C)CCn1c(SCC(=O)NCCc2ccccc2)nc2c(oc3ccccc32)c1=O 9751497 YAMOEBANKXXYDL-UHFFFAOYSA-N 449.576 4.640 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3nn(C)c(=O)c4ccccc34)nc12 9788832 TVNZFVGWNACWRO-UHFFFAOYSA-N 440.528 4.699 0 40 IJAB CSc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)c1 10325873 QHZUFUCBQJXPEH-INIZCTEOSA-N 438.574 4.801 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 10449868 SPKFRCVPKQZRNV-MRXNPFEDSA-N 440.952 4.757 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc2ccccc2c1 12360497 QAPVEXZYJZHMQK-HHHXNRCGSA-N 425.459 4.986 0 40 IJAB COc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(Cl)cc4)oc3C)c2C)cc1 12415653 KJRIKYSDUYWOIU-UHFFFAOYSA-N 438.871 4.558 0 40 IJAB COc1ccc(NC(=O)[C@H](NCc2nc3ccccc3n2C)c2ccccc2)cc1Cl 12551279 CUZYYGLWBUJFCS-HSZRJFAPSA-N 434.927 4.705 0 40 IJAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC12CC3CC(CC(C3)C1)C2 12618719 KZJGRYLUFWRJHM-VXLYETTFSA-N 427.591 4.978 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2c(F)cccc2Cl)NC(=O)N1 12619132 SOVUVFDSNSSSOG-INIZCTEOSA-N 427.785 4.765 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C 12751896 KYFUDPBRSYKVQH-ROUUACIJSA-N 441.556 4.844 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1 12945802 QPGCTJYRYDUISE-SEJPIABJSA-N 441.666 4.777 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)n2ncnc2N1 13026623 SCRNVJXEAWZTEC-QGZVFWFLSA-N 433.821 4.878 0 40 IJAB Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(Cl)c3)nc2s1 13564806 ZTYYEQHWQLPCFG-UHFFFAOYSA-N 445.953 4.792 0 40 IJAB O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)NCCc1c[nH]c2ccccc12 13721623 QGVXVLSCLBTKIE-UHFFFAOYSA-N 432.520 4.574 0 40 IJAB CC(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 14273516 YLSGZCCILHJCDZ-UHFFFAOYSA-N 447.966 4.779 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCCC1=CCCCC1)c1cc(Cl)ccc1Cl 14398084 FPXGWQFXSSVAII-UHFFFAOYSA-N 433.401 4.546 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c(C)c1 14413730 AJOHBTCBQZXKLB-UHFFFAOYSA-N 434.989 4.613 0 40 IJAB O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1 15882420 MJOXOIBVJBXXKS-UHFFFAOYSA-N 431.536 4.989 0 40 IJAB CC(C)CCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1C(F)(F)F 16044418 CFGVYNKIRKEQEC-UHFFFAOYSA-N 448.551 4.581 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2cccc(C)c2)cc1 16309877 BKJYXHNMBUNTLC-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4cc(C5CC5)n[nH]4)C3)noc2n1 19452048 YIYYLAPRTLVITP-CYBMUJFWSA-N 447.461 4.985 0 40 IJAB C[C@@H]1C[C@H]1C(=O)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)CC1 19462910 YHWVSXZLZFUDOG-IIBYNOLFSA-N 431.515 4.783 0 40 IJAB COc1ccc(F)c(CN2CCC([C@@H](NC(=O)c3cccs3)c3ccccn3)CC2)c1 19551471 BCOBPOORMYXPBZ-HSZRJFAPSA-N 439.556 4.674 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN2C(=O)Cc2ccc3c(c2)OCCO3)n1 19691285 RADIDZZKVLRMQL-HSZRJFAPSA-N 432.495 4.874 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@H]2CCCN2C(=O)c2cc(C)nc3ccnn23)n1 19691962 DMLIQBXPDYPOAN-JOCHJYFZSA-N 445.954 4.963 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCCN(C(=O)CC5CCCCC5)C4)ccc23)n1 19742912 RLVGHRDOSTXOKM-HXUWFJFHSA-N 446.599 4.950 0 40 IJAB O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1cccnc1N1CCOCC1 21436814 JKJRZGPTACEPPL-UHFFFAOYSA-N 449.363 4.525 0 40 IJAB Cc1nc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n(C[C@@H]2CCCO2)c1C 22092453 NSMKPOFWTGUTQV-QAPCUYQASA-N 431.627 4.689 0 40 IJAB CC(C)c1nnc(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)n1Cc1ccco1 22133433 IZYHHFVXUWYIIG-QGZVFWFLSA-N 438.597 4.891 0 40 IJAB O=C(Nc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610595 LNWVJMLRJNBTRD-UHFFFAOYSA-N 442.968 4.674 0 40 IJAB Cc1ccc(-c2nc(CCNC(=O)COc3ccc(Br)cc3)cs2)cc1 27989068 PRTQKMJYCHQFEJ-UHFFFAOYSA-N 431.355 4.619 0 40 IJAB Cc1ccc([C@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N2CCOCC2)cc1 27991496 KCUOUOILPYGHTH-NRFANRHFSA-N 426.944 4.815 0 40 IJAB O=C1CCCCC[C@H]1Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 28186705 NAMDINFSZIEAQM-LJQANCHMSA-N 430.476 4.981 0 40 IJAB CC(=O)N[C@@H](CC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1cccs1 32879908 FDTUSCZLAPNQCD-CQADTRMUSA-N 430.573 4.729 0 40 IJAB CCn1c(SCc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 33746864 BWVZFDPEAJLJHF-AWEZNQCLSA-N 445.386 4.844 0 40 IJAB CCOc1cc(CNCCc2ccccc2)cc(I)c1OC(C)C 36612307 OWLFGUZOSJXWAO-UHFFFAOYSA-N 439.337 4.809 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccccc4F)CC3)ncn2)cc1 49401917 KGXKPLKRVKSWSQ-UHFFFAOYSA-N 434.515 4.503 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1 57425464 KKSHDXNORYNFNC-UHFFFAOYSA-N 435.574 4.854 0 40 IJAB CN(CC(=O)Nc1ccccc1Cl)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 58165447 LKFBTHCUUGTRRP-QFIPXVFZSA-N 425.891 4.729 0 40 IJAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)no1 69969041 AWNPAZHYQGBODU-OAHLLOKOSA-N 448.564 4.590 0 40 IJAB C[C@@H]1Cc2cc(CN3CCC([C@H](NC(=O)C(C)(C)C)c4nccs4)CC3)ccc2O1 72394606 IRPZFFYNTSWKPJ-IERDGZPVSA-N 427.614 4.582 0 40 IJAB CCCCCC[C@@H](C)N(C(=O)c1nc2nc(C)cc(C)n2n1)c1ccccc1C(=O)OC 78899409 MSALYGGFMQJCPE-QGZVFWFLSA-N 437.544 4.533 0 40 IJAB O=C(CC1CCCC1)NC[C@H]1CC[C@H](c2c(C(=O)NCCO)sc3ccccc32)CC1 100657960 FQGVIPJNMBCRAN-KDURUIRLSA-N 442.625 4.594 0 40 IJAB O=C1[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 101045038 AAFNWWDSESGDRD-HIFRSBDPSA-N 430.074 4.593 0 40 IJAB CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 102800958 CFQMZJGTRPLWLR-BXXSPATCSA-N 448.950 4.598 0 40 IJAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 102906785 WGLLFPJRXZWYTO-GUXCAODWSA-N 437.348 4.717 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 223815804 RYEBMEIEYQIRMS-HSZRJFAPSA-N 442.575 4.853 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223858820 WROUEWTZYBTITE-LJQANCHMSA-N 426.988 4.975 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)n1-c1cccnc1 224394616 VJBHVQFEIWCTDB-PKTZIBPZSA-N 429.524 4.892 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)n1C 224490253 QPTWXGGPJZZBGH-RBUKOAKNSA-N 427.371 4.668 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)ccc3C)cc2)cc1 224555764 BNHYVFJDEVTGGU-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224595898 NTIQTFKWBOUAAO-NRFANRHFSA-N 433.017 4.559 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224839098 RGQJDLMCIQCLTI-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C 224845646 KXBBLDBNPPRQAG-GOSISDBHSA-N 430.976 4.786 0 40 IJAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919407 GTARCLHBQDYGEQ-UHFFFAOYSA-N 447.486 4.842 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@@H]4[C@H]5CCCC[C@H]54)C3)cc2N1 248194024 NNJDOJYTQQESEV-ULNHGVJHSA-N 438.538 4.969 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2ccccc2)CC1 257296580 RDKXOSABJQQCAO-UHFFFAOYSA-N 432.589 4.968 0 40 IJAB O=C(O)CN(Cc1ccc(F)cc1Cl)C(=O)COc1ccccc1Oc1ccccc1 257300104 RSXYYRFRNGRLIZ-UHFFFAOYSA-N 443.858 4.764 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCCC[C@@H]2c2nnc(-c3nccc4ccccc34)o2)s1 257337521 YTDQYVXQCKPOAW-GOSISDBHSA-N 433.537 4.654 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccccc1 408558999 KVDRSXWMHBZGPX-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB COC(=O)c1c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)sc2c1CCN(C)C2 408563770 PGPPTWQASFGGIB-HMMYKYKNSA-N 432.545 4.702 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)ccc21 408617893 HOIOGYCYPOZGLS-UHFFFAOYSA-N 449.576 4.836 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1cccc(C(F)(F)F)c1 408667797 RFHKWEFNSCCSGZ-UHFFFAOYSA-N 444.409 4.759 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408869486 SHXPDSDREVZCCJ-UHFFFAOYSA-N 429.564 4.574 0 40 IJAB CCCN1C(=O)/C(=C\c2cc(I)c(O)c(OCC)c2)c2ccccc21 409111959 AACVWVRIFNZVKF-GDNBJRDFSA-N 449.288 4.693 0 40 IJAB CCOC(=O)COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OC 409216985 QINHTVGJAGTDPV-VCHYOVAHSA-N 447.896 4.531 0 40 IJAB CCc1cccc(C)c1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 409245002 LZQGBKRRWCZBAE-UHFFFAOYSA-N 436.577 4.607 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)C34C[C@H]5C[C@@H](C3)CC(c3ccc(C)c(C)c3)(C5)C4)C2)n[nH]1 540843009 JYHJEZUHYZSONC-QDAIJGRMSA-N 432.612 4.974 0 40 IJAB Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)n1 585176600 DCDQMARNDZWHGY-UHFFFAOYSA-N 440.551 4.744 0 40 IJAB COc1ccc([C@H](NC(=O)COc2ccccc2OCC(F)(F)F)c2ccccc2)cc1 589854997 CZFJTCJERDFPHS-HSZRJFAPSA-N 445.437 4.921 0 40 IJAB COc1cccc(/C=C(/CC(=O)N(C)[C@@H]2CCN(C3CC3)C2)c2nc3ccccc3s2)c1 599866228 QZPSABOXTSWTFH-LUDQZLGDSA-N 447.604 4.931 0 40 IJAB Cc1nc(CN2CCC(N3C(=O)NCCc4ccccc4[C@@H]3c3ccccc3)CC2)cs1 2037978222 JCNUKKLNOFOGBL-VWLOTQADSA-N 446.620 4.773 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2cccc(OC)c2)c1C 871343 VFWSTIKPWLDSFC-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)cc2c1 923152 DILGOQSMKYKSIX-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc(OCC)c1OCC 5440043 KIBIDTQGAVFLCE-UHFFFAOYSA-N 426.513 4.570 0 40 IJAB Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2C)cc1 6142854 YBUOOZMUEZEVSD-UHFFFAOYSA-N 432.549 4.968 0 40 IJAB Cc1ccc(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 8426255 RBHAGECMMAMVDH-ULJHMMPZSA-N 442.540 4.613 0 40 IJAB CCc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1 8594815 VHTMUPVJMXSUKF-RUZDIDTESA-N 432.520 4.868 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)o2)c1 9062097 ZCQQIPRMQGWMLR-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 9190068 BRRRJTLZHBWUGF-UHFFFAOYSA-N 431.945 4.914 0 40 IJAB COC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9190723 ZAKSGJMIQVZIJF-RUZDIDTESA-N 426.472 4.562 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)o4)=NN32)c(C(=O)O)c1OC 9216378 BFKZXGUFEPNHIE-GAJHUEQPSA-N 434.448 4.546 0 40 IJAB O=C(CN(c1ccncc1)S(=O)(=O)c1ccccc1)Nc1ccc(-c2ccccc2)cc1 9221432 CESCUFXRSNIEIR-UHFFFAOYSA-N 443.528 4.583 0 40 IJAB O=C1c2ccccc2C(=O)N1CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1 9500793 CHYUGGRZCVKXTG-UHFFFAOYSA-N 439.924 4.511 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)s1 9507903 BMBZXTHZAIDWGS-UHFFFAOYSA-N 440.472 4.829 0 40 IJAB CC(C)(C)c1ccc(C(=O)N(c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9834055 OXPKEUFHDYMUOK-LJQANCHMSA-N 448.382 4.704 0 40 IJAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccccc1-c1ncc(-c2ccccc2)o1 9950336 ONADHHKISMXABJ-UHFFFAOYSA-N 426.472 4.752 0 40 IJAB COc1ccc(-c2noc(COC(=O)C3(c4ccc(Cl)cc4)CCC3)n2)c(OC)c1 9959091 WNUTWZWFWOZGND-UHFFFAOYSA-N 428.872 4.572 0 40 IJAB Cn1cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c2ccccc21 10559168 WXCKUIGLFCOBJF-UHFFFAOYSA-N 425.517 4.796 0 40 IJAB CN1CCCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c2nc3ccccc3nc21 10934931 QTZLAIDUEWASGL-UHFFFAOYSA-N 447.926 4.744 0 40 IJAB Cc1cc(F)ccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 12414535 KAQOHCNAFNARHX-UHFFFAOYSA-N 439.849 4.942 0 40 IJAB CC(C)NC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc3ccccc3c2)nn1C 12602732 OQSSSYBBHWTCCN-WWNPGLIZSA-N 432.568 4.553 0 40 IJAB biogenic,in-vitro CCOc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1OCC 12816204 OKUBMVUJELIVJW-UHFFFAOYSA-N 435.524 4.563 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc(Cl)c1)CC2 13056055 ZEGSTEWTHDNWGJ-VWLOTQADSA-N 436.939 4.943 0 40 IJAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1 13112163 FBPQNUGGUJCWKQ-FQEVSTJZSA-N 434.565 4.904 0 40 IJAB Cc1cc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)c(C)n1C[C@@H]1CCCO1 13114807 RVJNGFIISAMDKN-NRFANRHFSA-N 432.520 4.798 0 40 IJAB CC(C)n1c(C(=O)O[C@@H](C(=O)NCc2ccccc2)c2cccnc2)cc2sccc21 13561549 VUQUCYWBMSXHBF-JOCHJYFZSA-N 433.533 4.893 0 40 IJAB Cc1cc(Cl)cc(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)c1 13579831 YQMDNEBRWRFRHD-WOJBJXKFSA-N 440.952 4.835 0 40 IJAB O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1(c2ccc(F)cc2)CCCC1 13591402 PLFYMEBLKOJWNT-UHFFFAOYSA-N 440.828 4.669 0 40 IJAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)CCCc4ccccc4)s3)CC2=O)c1 13944470 RSXPGKUDGCLHAD-IBGZPJMESA-N 434.565 4.637 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)N1CCc2sccc2C1 14310980 UNTXSCPZKKCEDU-UHFFFAOYSA-N 432.954 4.575 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 15995908 AKPYGAHWKSRESG-UHFFFAOYSA-N 446.528 4.926 0 40 IJAB COc1ccc([C@H]2CCCN2Cc2nc(-c3cccc(Br)c3)no2)c(OC)c1 16382583 BMXKFERSGHGIOV-GOSISDBHSA-N 444.329 4.853 0 40 IJAB COCCCn1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)nnc1-c1ccc(Cl)cc1 16735572 KEEPCGZEJSMDEY-AWEZNQCLSA-N 448.951 4.893 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cnn(C(C)C)c4)C3)noc2n1 19522008 DQGSERITGNEAGQ-ZDUSSCGKSA-N 435.450 4.601 0 40 IJAB COc1ccccc1CN1CCC[C@](Cc2ccccc2-c2cccnc2)(C(=O)N(C)C)C1 19579581 BIEYOYNOFZNBGS-MUUNZHRXSA-N 443.591 4.670 0 40 IJAB COCC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2cccc(-c3cccc(F)c3)c2)CC1 19593002 BADVNBMYWJCSHO-HHHXNRCGSA-N 447.554 4.604 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CCCC[C@H]3c3cc(C(F)(F)F)c4c(N)n[nH]c4n3)cc12 19743440 RDWYJYYHSHJAAV-KRWDZBQOSA-N 442.445 4.716 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccccc2-c2ccccc2)ncc1C(=O)N(C)C 19765612 IBPQPQYEEUKLLT-QHCPKHFHSA-N 428.536 4.521 0 40 IJAB Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)sc2c1 20461259 KGESMYWOSQGWAE-UHFFFAOYSA-N 438.530 4.844 0 40 IJAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccc(OC)c(Cl)c4)c3)nn12 20609638 XJVIOKAEVQCRSL-UHFFFAOYSA-N 427.917 4.720 0 40 IJAB Cc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4c(C)cc(C)cc4[nH]3)s2)cc1 21099260 XAIFDVINJJPQPI-UHFFFAOYSA-N 436.562 4.849 0 40 IJAB CCc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 21883710 WMHOCBUTBRZKAA-UHFFFAOYSA-N 436.515 4.601 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1Cl 22529078 QJCXBGHUCISNJP-UHFFFAOYSA-N 449.919 4.576 0 40 IJAB CCc1nc2ccc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cc2nc1CC 22749772 ZFBWQSZTLSUJIX-QFIPXVFZSA-N 433.943 4.661 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)[C@@]1(C)CC1(Cl)Cl)CC2 23260263 SDLJZYLCKFZZOU-PKOBYXMFSA-N 426.365 4.823 0 40 IJAB CSCc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 24745883 SUILLUGVTWHGIB-UHFFFAOYSA-N 429.545 4.629 0 40 IJAB O=C(Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)Nc1ccccc1 24812106 RSMDIXNCKBLLIW-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB Cc1cnc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Br)s1 28403012 XQTWIMMTHIGIJD-UHFFFAOYSA-N 439.335 4.688 0 40 IJAB O=C(NCc1ccccc1)c1nc(SCc2ccccc2F)ncc1Br 28403801 KIINWNTXXNIBGX-UHFFFAOYSA-N 432.318 4.601 0 40 IJAB CSc1ccccc1NC(=O)CN(C)CCC(=O)Nc1c(Cl)cccc1Cl 31039897 UHFRCMHKJXCYDB-UHFFFAOYSA-N 426.369 4.614 0 40 IJAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 32964074 WKDASOROLNAAOL-QGZVFWFLSA-N 433.552 4.792 0 40 IJAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 33620949 NGGOKCYECDMGDR-MRVPVSSYSA-N 442.151 4.606 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2cccc(C)c2C)cc1OC 34703511 AHRIQRWAGYWNRR-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB CCc1cccc(C)c1NC(=O)Cn1cnc2c(-c3ccc(OC)cc3)csc2c1=O 49002872 YQTIJKOUNSOAJZ-UHFFFAOYSA-N 433.533 4.643 0 40 IJAB Cc1cccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2cccn3c(C)nnc23)c1 49405162 ZUMBMWGVHQLRFN-UHFFFAOYSA-N 434.565 4.865 0 40 IJAB CCc1ccccc1Nc1nc(N)nc(CN2CCC[C@@H]2c2nc3ccccc3s2)n1 49563558 NFMJRNWABMVDRU-GOSISDBHSA-N 431.569 4.707 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccc(OCc3nc(C4CC4)cs3)cc2)CC1 56907769 YTLJORIKWRWTKM-UHFFFAOYSA-N 449.576 4.571 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487536 WEJBVWPKULXPAT-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c1 57488228 BLXSYHFCSLARAF-IAGOWNOFSA-N 441.622 4.661 0 40 IJAB COc1cc(C)c(NC(=O)[C@H](c2cccc(Br)c2)N2CCCC2)cc1OC 72306873 JHYRAHVDAPXODT-FQEVSTJZSA-N 433.346 4.550 0 40 IJAB COc1cc(C)ccc1OCCC(=O)N1CCc2[nH]c3c(Br)cccc3c2C1 84146210 JAMTYLQXAYEZRI-UHFFFAOYSA-N 443.341 4.601 0 40 IJAB O=C(CCC(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1)c1ccc2c(c1)CCC2 84372714 GIXVZFWIMWBQAD-NRFANRHFSA-N 447.510 4.734 0 40 IJAB CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)s1 96190371 YPKUZLYZABWPBG-UHFFFAOYSA-N 442.932 4.534 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3ccccc3c1)[C@@H]1C[C@@H]2[C@H]2ON=C(c3ccccc3Cl)[C@H]12 100204681 VOBRPUMLTGDMEW-BYTNVRJQSA-N 442.902 4.668 0 40 IJAB CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1 100688346 IQTKFNZOARQNJE-KDURUIRLSA-N 435.593 4.679 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)c1 108897422 UFOWVZDMFWWUJT-KEXUJGGDSA-N 426.582 4.659 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCCCCC1 223188284 SHLDACMHUJOFEZ-LJQANCHMSA-N 440.609 4.539 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 223414932 JGSGSTOGQVAIKB-GGAORHGYSA-N 428.960 4.505 0 40 IJAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 223651693 OZCPNCNVAAFVKL-UHFFFAOYSA-N 434.627 4.606 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 223894409 ZHPSHFHPROFNSK-QGZVFWFLSA-N 446.563 4.674 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 223959615 LYQIAMCHAKZNAV-OALUTQOASA-N 428.970 4.932 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 224018406 QGUOFIDWZKOLCB-QGZVFWFLSA-N 433.017 4.905 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1 224701539 PNDGQIQAUFFKMB-LJQANCHMSA-N 440.559 4.804 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 225037184 ICVHFPGXAGZFNO-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C)cc1 225610298 AYPUFEYRUUUFJJ-VWLOTQADSA-N 448.994 4.967 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)c1 225623435 OIRPVQFGAGNHBR-YADHBBJMSA-N 436.606 4.761 0 40 IJAB O=C(N1CCOC[C@H](Cc2cnc3ccccc3c2)C1)C1(c2ccccc2F)CCCC1 257266542 MDLBFPMIIXCMDP-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB Cc1ncoc1C(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2 257343675 ZTYOWUXVUXMMRK-FXAWDEMLSA-N 430.932 4.808 0 40 IJAB COc1cc(OC)c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c(OC)c1 408634379 QLOAXYZZRDMHQD-YVLHZVERSA-N 448.884 4.634 0 40 IJAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cc(O)nc4ccccc34)cc2)cc1 409171915 DLXQEYCPKHRAOU-UHFFFAOYSA-N 441.439 4.508 0 40 IJAB CCSc1ccc([C@H](C)NC(=O)NC[C@@H](O)COc2cccc(C(F)(F)F)c2)cc1 509542078 LVGCLCWRROIDGE-WMLDXEAASA-N 442.503 4.618 0 40 IJAB O=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCc3ccncc3)CCC[C@H]2N1Cc1ccccc1 585261763 HUDKBULUDQLVOL-ASUDMDKOSA-N 425.576 4.925 0 40 IJAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccccc3)ccc21 643584006 RHQHGYIMBPONSY-UHFFFAOYSA-N 435.612 4.702 0 40 IJAB COCCCCCC(=O)Oc1c(I)cc(Cl)c2cccnc12 725430562 WVTZODBCUFFKSO-UHFFFAOYSA-N 433.673 4.605 0 40 IJAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc(C)c1Cl 2037912221 HUNAGJHETVVNBM-RUZDIDTESA-N 440.971 4.803 0 40 IJAB Cc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)c(Cl)cc12 627862 CKKVTZQUCWJJQV-OAQYLSRUSA-N 443.883 4.611 0 40 IJAB O=C(Nc1cccnc1Cl)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 848519 FLFFTXPEOQGRFV-UHFFFAOYSA-N 442.184 4.962 0 40 IJAB O=C(CS[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(Cl)cc1 973436 GNXCGDUKDLVPMZ-HNNXBMFYSA-N 443.739 4.651 0 40 IJAB COc1ccccc1OCCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC 2180101 KJCNYLFJYKGQIQ-CAPFRKAQSA-N 445.471 4.506 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)cc2)cc1 2209440 XNUNIPQQMPDUHP-HSZRJFAPSA-N 427.456 4.556 0 40 IJAB COc1ccc(C(=O)Nc2c(-c3ccccc3)c(=O)c(C)nn2-c2ccc(C)cc2)cc1 2348101 PDBQXIJHAPZMOU-UHFFFAOYSA-N 425.488 4.777 0 40 IJAB S=C1NC2=C(CCCCC/C2=C\c2ccc3c(c2)OCO3)[C@H](c2ccc3c(c2)OCO3)N1 3190147 IHWNFLNMUWSRNS-GTOQVXEWSA-N 448.544 4.965 0 40 IJAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)NCc1ccco1 3234994 JKEXFOMRZLTXTQ-UHFFFAOYSA-N 434.879 4.930 0 40 IJAB CCOCCCNc1sc(C(=O)c2ccc(C(C)(C)C)cc2)c(N)c1C(=O)NC1CC1 3251171 WUWKVNOFQVHLSX-UHFFFAOYSA-N 443.613 4.590 0 40 IJAB Cc1cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c(C)n1C[C@H]1CCCO1 3355355 SDZSWECAEBZFAW-GOSISDBHSA-N 442.610 4.723 0 40 IJAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCCC)c(=O)n3n2)cc1 3650943 AKFPOBDOYJYRBE-XLNRJJMWSA-N 449.576 4.724 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1cccc(C)c1C 6960882 YNMRDONLLDRMJU-UHFFFAOYSA-N 426.582 4.881 0 40 IJAB COc1ccccc1C1=NN(c2nc(-c3ccc(F)cc3)cs2)[C@@](O)(C(F)(F)F)C1 8711402 MKMPLSSJSHQOKW-IBGZPJMESA-N 437.418 4.823 0 40 IJAB Cc1occc1-c1nc2s/c(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2n1 8763593 WZHVJLZEUIOVKE-YVLHZVERSA-N 443.406 4.546 0 40 IJAB Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 8961348 VVAGJRMKDCSSTN-UHFFFAOYSA-N 428.897 4.948 0 40 IJAB O=C(CNc1cc2c(cc1Br)OCCO2)Nc1ccccc1-c1ccccc1 9125616 YYGXBWRJCKSPHP-UHFFFAOYSA-N 439.309 4.938 0 40 IJAB COc1ccc(NC(=O)Cn2c([C@@H](C)Oc3ccccc3)nc3ccccc32)cc1OC 9255099 AHVMAHGDXAUEEK-QGZVFWFLSA-N 431.492 4.832 0 40 IJAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1C 9491419 SYKQBVWZLGQPIW-QFQMRYFISA-N 449.551 4.554 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](NCc1ccc(N2CCCC2=O)cc1)c1ccccc1 9607191 XXIMKIKOSXNPJL-AREMUKBSSA-N 443.547 4.600 0 40 IJAB CC(C)(C)c1cc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)n(-c2ccccc2)n1 9872260 SHIJZJLBZKPTNK-UHFFFAOYSA-N 438.582 4.747 0 40 IJAB COc1ccccc1CNC(=O)CSc1nnc(-c2ccccc2)n1-c1cccc(C)c1 9924812 LQKUJHWJWKWYIX-UHFFFAOYSA-N 444.560 4.660 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1)c1cccs1 9953034 SWNWSPOJYGCFFE-LJQANCHMSA-N 434.517 4.749 0 40 IJAB O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1C[C@H]1CCCO1 10145498 UEXAAPKUBJPTRD-MRXNPFEDSA-N 431.355 4.630 0 40 IJAB COc1cccc(OC)c1C(=O)Nc1cc(-n2c(C)nc3ccccc3c2=O)ccc1Cl 10186539 LKEFDCWWZDEKSF-UHFFFAOYSA-N 449.894 4.617 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)CCc3ccccc3)nc12 10187679 URMMQRPJERFSLT-UHFFFAOYSA-N 433.533 4.875 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)O[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1 11645326 AONYCPVYVSCERB-AWEZNQCLSA-N 437.521 4.802 0 40 IJAB CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 11867386 XIGKVZCRLXIALM-INIZCTEOSA-N 435.904 4.534 0 40 IJAB O=C(C1CCCC1)N1CCC2(CC1)C[C@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 12086253 HLGIRKGJXQLRJL-XMMPIXPASA-N 425.960 4.723 0 40 IJAB CCCc1cc(=O)oc2cc(C)c3c(c12)O[C@@H](c1cc(OC)c(OC)c(OC)c1)CC3=O 12296569 AFJANIIFFCUTEP-QGZVFWFLSA-N 438.476 4.786 0 40 IJAB biogenic CCN(c1ccc(NC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1)C(C)C 12590414 LQUSJLIPDGSEAJ-UHFFFAOYSA-N 438.528 4.560 0 40 IJAB CCOc1ccc(-c2nc(-c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)cs2)cc1OC 12986959 FUDGCIWIVGHRSV-CQSZACIVSA-N 444.578 4.595 0 40 IJAB CC[C@H](C)NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584102 QTPUWIMLFJXYNY-INIZCTEOSA-N 430.595 4.704 0 40 IJAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 14269388 CNIGTTLPTDRLKY-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB OCCCNC(=S)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 15224854 DDVCUVUDQPBNQY-UHFFFAOYSA-N 426.592 4.756 0 40 IJAB COc1ccc(CNC(=O)C2CCC(CNc3nc(=S)[nH]c4ccccc34)CC2)cc1 15962673 PGALQVPLXMPGRI-UHFFFAOYSA-N 436.581 4.836 0 40 IJAB Cn1ccnc1[C@H](NC(=O)c1ccc(OCc2cscn2)cc1)c1ccc(Cl)cc1 16263169 RXHSOPGDGBOWFI-HXUWFJFHSA-N 438.940 4.628 0 40 IJAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccccc1Br 17097877 DVRLCJPDQHXHLZ-UHFFFAOYSA-N 432.387 4.562 0 40 IJAB CSc1cccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)c1 21100281 OGPIXVAVSIDHOR-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22280461 GZOSCEJTVZIFMS-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB CCCN1CCN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)CC1 22918581 UZEWJSWYDOVSML-UHFFFAOYSA-N 428.005 4.709 0 40 IJAB COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 23145184 ABQYNGFPMBXNJC-UHFFFAOYSA-N 449.001 4.883 0 40 IJAB C[C@H](NC(=S)NC1CCCCC1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23182357 VSMJCGIRIYRRMZ-CVDCTZTESA-N 442.698 4.797 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1 24330511 UNWVYBRRYWDJAV-QGZVFWFLSA-N 431.565 4.770 0 40 IJAB C[C@@H](OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 25499714 QPCJYJXYVSYJBT-IERDGZPVSA-N 442.909 4.620 0 40 IJAB COCCOc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 26528094 IKVLIYHCCCVZEW-UHFFFAOYSA-N 443.365 4.550 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)NCCc3ccc(O)cc3)c3ccccc3n2)c1 27976742 BOACMXVDESJDOP-UHFFFAOYSA-N 428.488 4.597 0 40 IJAB CCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2ccccc12 28251950 PVSQFSJYYQLXTG-UHFFFAOYSA-N 438.593 4.920 0 40 IJAB CC[C@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C12CC3CC(CC(C3)C1)C2 32983825 GOKYZYWTIAZJRB-HBRISMIWSA-N 441.593 4.978 0 40 IJAB Fc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c(Cl)c1 33417138 LGUPFJXDFWUSKK-UHFFFAOYSA-N 433.936 4.987 0 40 IJAB Cc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)N=C2S)cc1 34713758 KWKGPRNWBBAYAN-BVZKRWNYSA-N 433.577 4.787 0 40 IJAB CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 44166379 ZFUNEERUNMYBKJ-UHFFFAOYSA-N 436.555 4.687 0 40 IJAB CC[C@@H](C)NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 46059040 LOYJIUZNSZIHQU-MRXNPFEDSA-N 430.595 4.953 0 40 IJAB COc1ccc([C@@H](NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1 48324929 HROCGIPXUBQLNC-YFGCWATCSA-N 446.591 4.622 0 40 IJAB CCOc1ccc(N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 49386407 LUXNSAYEQSIYRT-UHFFFAOYSA-N 441.837 4.638 0 40 IJAB Cc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 51357576 SHHOUTLNBJOBKA-UHFFFAOYSA-N 447.535 4.647 0 40 IJAB O=C(NCc1nc(-c2ccccc2)no1)c1ccc(OCc2nc(C3CC3)cs2)cc1 56907756 VAYHUZCWOIJOHN-UHFFFAOYSA-N 432.505 4.580 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccsc3c2=O)c1 67217050 LGHUOGRFLHVHNT-UHFFFAOYSA-N 447.585 4.745 0 40 IJAB O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nnc(-c2ccccn2)s1 71935801 PTGRNIXTWSNVJQ-NFAYLAGKSA-N 433.375 4.663 0 40 IJAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)c1cccc2cnccc12 72312553 PMEGOVVXEBFRMJ-LJQANCHMSA-N 447.541 4.893 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)[nH]n2)cc1 72331240 JGPIGYWCUKIMEY-UHFFFAOYSA-N 432.568 4.835 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3[C@@H](C)CC(=O)Nc3ccccc3)cc2n1 72341810 DILBGUOOQLGLQX-YJBOKZPZSA-N 431.462 4.611 0 40 IJAB C=Cn1cc(CN2CCC(Cc3cc(-c4cccc(C)c4)no3)(C(=O)OCC)CC2)c(C)n1 72393967 HIKWUCBAUASFOH-UHFFFAOYSA-N 448.567 4.643 0 40 IJAB COc1ccccc1C[C@@H]1CCCN1C(=O)c1[nH]nc(-c2ccccc2)c1Br 83980036 MFYWNBDNZSEJMP-KRWDZBQOSA-N 440.341 4.695 0 40 IJAB O=C(Nc1nc(CC(=O)N2CCCC[C@@H]2CCc2ccccc2)cs1)c1ccccc1 89830459 NHOCADCXWURMPC-JOCHJYFZSA-N 433.577 4.952 0 40 IJAB CCc1cc(=O)c2cc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)ccc2[nH]1 95465052 CQGJDSOUUDMMBT-RUZDIDTESA-N 438.483 4.797 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1F 98211455 ZWANRPOWJWNFBI-UHFFFAOYSA-N 444.825 4.784 0 40 IJAB CC(C)n1cnc(S(=O)(=O)Nc2ccc(-c3csc(Nc4cccnc4)n3)cc2)c1 208006946 MNISVOUKBINNCM-UHFFFAOYSA-N 440.554 4.527 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc1c23)N1CCN(c2cccc(Cl)c2)CC1 219461121 DIEWWPWAWIIXAS-UHFFFAOYSA-N 433.939 4.582 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220249704 VXZPXJSWRJIWHG-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 223241178 DRPGZWLSZIXVPZ-LJQANCHMSA-N 439.408 4.947 0 40 IJAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 223348382 DAMYLTDBHFIAAK-VWLOTQADSA-N 430.548 4.738 0 40 IJAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 223416389 YOOQEDSEJVJLCK-ZEQRLZLVSA-N 444.560 4.706 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223901467 ZGISFBUMNWZNFK-HNNXBMFYSA-N 434.914 4.637 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 223946102 OFJSCIFRSMVAOK-JOCHJYFZSA-N 428.598 4.511 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 224050630 FELJBGGTTYZPLN-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224212994 UXRANNIALPUBNZ-NRFANRHFSA-N 430.976 4.588 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224364972 SFIYCGLSMANWBK-QFIPXVFZSA-N 430.951 4.888 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224663901 FDBITXWOEWBYFU-GOSISDBHSA-N 442.987 4.757 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 224740403 LFMHBXOMYVXUBV-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5cc(F)ccc5[nH]4)C3)o2)c1 257308669 TXQWZBMDQZERJD-KRWDZBQOSA-N 433.483 4.914 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)c(C)c1 260622142 RHVZKIMATATHMF-QUCCMNQESA-N 449.016 4.543 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)cc1 408694840 IGQCCQPHJKEFCQ-LJQANCHMSA-N 438.549 4.819 0 40 IJAB COc1ccc(-n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nc2-c2ccccc2)cc1 408697068 GZBRRDIRALGFRI-UHFFFAOYSA-N 447.878 4.636 0 40 IJAB CC(=O)Nc1cccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2ccc(C)o2)c1 585105858 UPALLIYQSWKAGT-UHFFFAOYSA-N 430.504 4.922 0 40 IJAB COCC(=O)N1CCC[C@@H](Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)C1 585262913 PAXVPRBERSMVTH-KRWDZBQOSA-N 440.544 4.515 0 40 IJAB CCOC(=O)c1c(O)cc(-c2c(F)cccc2OCc2ccccc2)n(C(C)C)c1=O 1857794612 DZRXBGZTYCVARW-UHFFFAOYSA-N 425.456 4.697 0 40 IJAB Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c2c1 926131 KBQXEUNBWKOEHM-UHFFFAOYSA-N 434.588 4.663 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)no1 945499 VBUSBEQHHOBJOZ-UHFFFAOYSA-N 449.488 4.828 0 40 IJAB CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN31)C(=O)N2 1407923 KQKIOEMMNMQZGY-ATIYNZHBSA-N 425.488 4.606 0 40 IJAB O=C1N[C@@]2(c3ccccc3)N(c3ccccc3)c3ccccc3[C@]2(Cc2ccccc2)C1=O 2077921 JHNZNZJOUPKCGV-WDYNHAJCSA-N 430.507 4.871 0 40 IJAB CCCCCOC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12 2410521 NAIOXXKHLDDJLM-UHFFFAOYSA-N 434.496 4.520 0 40 IJAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c1C 2658061 FYFAAWDVWJNFJO-NSHDSACASA-N 427.357 4.637 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1 2691249 JDFVPULGKVEWHN-UHFFFAOYSA-N 429.447 4.711 0 40 IJAB FC(F)Oc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 3288507 NJLZSRFYUBXRMI-UHFFFAOYSA-N 431.430 4.826 0 40 IJAB COc1ccc([C@H]2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1OC 4936995 DFIHDWJBOHEMPH-HXNAPQRPSA-N 425.554 4.640 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)ccc1NC(=O)C(C)C 5944580 FMMCKZMWJASOGH-UHFFFAOYSA-N 440.352 4.723 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccc(OC)cc2)cc1 6136565 AYCNKYKJHAMEMD-UHFFFAOYSA-N 447.516 4.632 0 40 IJAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N3CCCCCCC3)c2c1C 6510295 DNQZXTHNCXFJIF-UHFFFAOYSA-N 430.618 4.933 0 40 IJAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(C)c4)cc3)CC2)cc1 7496846 JTIQBZZHUVEXFH-UHFFFAOYSA-N 427.548 4.772 0 40 IJAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1cccc([C@@H](C)O)c1 8453379 GKJWYULRCHAYTN-MNOVXSKESA-N 443.135 4.671 0 40 IJAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)coc2c1 8612049 YLXCMBYLIQQNGU-MRXNPFEDSA-N 440.565 4.651 0 40 IJAB aggregator Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c(Cl)c1 8619666 MZVXJBXOOCKVPE-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB Cc1cc2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12 8665027 RIWDNPWRWRQCDB-HXUWFJFHSA-N 448.523 4.644 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)s1 8840659 ZSMNSRCFXUMSHB-UHFFFAOYSA-N 426.563 4.591 0 40 IJAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 8845000 KFXUAWPBQGAULP-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)c2cc3ccccc3oc2=O)cc1OCCC 8867900 FYQQSBJEESWDIM-UHFFFAOYSA-N 449.463 4.673 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(C)c3)sc2c1 8903286 NESWQSUEERYUMZ-UHFFFAOYSA-N 427.551 4.688 0 40 IJAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCS[C@@H]1c1ccccc1F 9207517 SCLYTNGKLCQCPN-OAQYLSRUSA-N 440.569 4.650 0 40 IJAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccccc1Oc1ccccc1 9257619 GXVSZSKUNHUIJY-UHFFFAOYSA-N 435.568 4.532 0 40 IJAB COc1cccc(OC)c1OCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 9353197 ZOTBZQKTJRJBHS-UHFFFAOYSA-N 438.490 4.704 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)c2C)no1 9376723 BBLWBLKRGALMHC-DQACCSDVSA-N 447.535 4.929 0 40 IJAB O=C([C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCCC1 9483011 ZFQWSGIZCOQMGF-SFHVURJKSA-N 435.955 4.687 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 9586085 OCHXBQIJWVEIGG-UHFFFAOYSA-N 444.597 4.728 0 40 IJAB CC[C@H]1CCCCN1C(=O)COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 9612753 UIAUKFUJCSXMLD-IBGZPJMESA-N 433.504 4.716 0 40 IJAB O=C(CCCOc1ccc(Br)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9788995 IVUOJAVVGKBCCX-IBGZPJMESA-N 446.341 4.743 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccco2)CCC3)no1 9835472 ABBPCCBPWMFGAM-DTQAZKPQSA-N 443.459 4.797 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cc(C)ccc1C 9859024 GBQRJMIXKCABPJ-UHFFFAOYSA-N 447.556 4.816 0 40 IJAB Cn1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c(-c2ccc3c(c2)OCCCO3)n1 10032556 FCZSOFRGPBTMRV-LFIBNONCSA-N 447.516 4.873 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)n(-c3cccc(C)c3)nc(C)c2=O)cc1 11692020 COYGSOAUGHBBLH-UHFFFAOYSA-N 443.478 4.916 0 40 IJAB CC(C)(C)c1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1 12481806 PENGJVVTWGLJMS-GOTSBHOMSA-N 437.628 4.612 0 40 IJAB biogenic,in-vitro Cc1cc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C 13109483 WMQDFWWSSZUBQY-UHFFFAOYSA-N 434.458 4.668 0 40 IJAB Cc1n[nH]c2c1[C@@H](c1cccc(Br)c1)N(CCc1c[nH]c3ccccc13)C2=O 13692564 GOVUYAKLWQMLRK-OAQYLSRUSA-N 435.325 4.750 0 40 IJAB Cc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)n2)cc1 14166056 ZFXQTHPLZDPNAI-KRWDZBQOSA-N 449.605 4.888 0 40 IJAB O=C(Nc1cc(Cl)ccc1N1CCCCC1)C1CCN(C(=O)c2cccs2)CC1 14632778 WAADYRNZWMZHCQ-UHFFFAOYSA-N 431.989 4.883 0 40 IJAB COc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1C 15860803 UDKWQHOWSAZMAM-GOSISDBHSA-N 439.581 4.617 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccccc1Cl 17170892 YKIDJXWWPFBMMP-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 18077133 KRPBGUWRJBDWHZ-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373034 UXDSVSJGONWVLD-PKTZIBPZSA-N 443.551 4.905 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)CCc2c[nH]c3ccccc23)n1 19689822 KSROARIXBGTGAY-XMMPIXPASA-N 439.563 4.987 0 40 IJAB O=C(CCCOc1cccc(C(F)(F)F)c1)Nc1cccc([C@@H]2CCc3nncn3C2)c1 19698667 MVRPIKUWIBKQKW-QGZVFWFLSA-N 444.457 4.825 0 40 IJAB O=C1CCC[C@@H]2[C@H](C[C@@H](c3ccccc3F)N2Cc2ccc(OCc3ccccn3)cc2)N1 19711739 PBFLLKHXMOLEAW-NXCFDTQHSA-N 445.538 4.784 0 40 IJAB CC1CCN(c2ncnc3c2sc2nc(N4CCCC4)c4c(c23)CC(C)(C)OC4)CC1 20064841 OWUGWLLYUGUELQ-UHFFFAOYSA-N 437.613 4.927 0 40 IJAB CC(C)C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O)c1ccccc1 21991699 HNQNCMNLDYVOGH-WNCULLNHSA-N 443.547 4.510 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl 25275678 JWLHXKDKFCLHKO-CMDGGOBGSA-N 431.924 4.596 0 40 IJAB Cc1cccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(C)c(C)c2)c1 27019662 CPKLRXUXHUSFON-HSZRJFAPSA-N 427.504 4.608 0 40 IJAB Cc1noc(C)c1CC(=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29956813 GOJZNTNPDHXQNU-HXUWFJFHSA-N 428.414 4.635 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 31903641 PEGXHVGGCSWGIX-HXUWFJFHSA-N 432.568 4.514 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C)o3)N3CCC(C)CC3)no2)cc1 32622951 CMVQURNCIITSIY-QFIPXVFZSA-N 437.540 4.845 0 40 IJAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(Nc3ccccc3)cc1)C2=O 32904325 XROUXRXXNLMDFK-UHFFFAOYSA-N 448.567 4.896 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccc(Cl)cc2)cc1OC 33663620 LRCFRDLGQWKKFB-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB CCCOC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 33663786 INPYGWMTXOKHBZ-OAQYLSRUSA-N 442.462 4.574 0 40 IJAB COC(=O)C[C@@H](O)C[C@@H](O)/C=C\c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 35317624 BOCZYIUKFAQNLG-YJVWZAPGSA-N 425.500 4.717 0 40 IJAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(OC)cc1 38757185 XJONAGJJHGTHBZ-QFIPXVFZSA-N 438.549 4.686 0 40 IJAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccc4[nH]c(C)cc4c3)cc2)c1C 40081326 VQELRBHHVCWZPT-UHFFFAOYSA-N 430.508 4.637 0 40 IJAB O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12 56949886 BHPNRVYNJJEBFZ-UHFFFAOYSA-N 444.506 4.833 0 40 IJAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H]2CCCC[C@@H]2C)c2ccccc23)cc1 57524182 GLEPKJJHIVBWDY-OXJNMPFZSA-N 449.580 4.663 0 40 IJAB CC(=O)Nc1cccc([C@H](C)NC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1 58183141 KPPNMIXWAWSKAK-KRWDZBQOSA-N 446.592 4.623 0 40 IJAB FC(F)(F)c1cccc(C2(c3nnc([C@H]4COc5ccccc5O4)o3)CCOCC2)c1 72273530 AHVKNKNREKQYEX-GOSISDBHSA-N 432.398 4.697 0 40 IJAB C[C@@H]1CN(c2ccc(NC(=O)N(C[C@H](O)c3ccccc3)CC(C)(C)C)cc2)C[C@@H](C)O1 72313633 XEMRTSPOVFHAJK-REHUZNOOSA-N 439.600 4.914 0 40 IJAB O=C(CN1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1)Nc1nccs1 72348914 ZBBMVSIMGRMKLT-QGZVFWFLSA-N 426.973 4.600 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)c1cc(C2CC2)on1 72370742 BSQPFIVUDWDDQG-MRXNPFEDSA-N 437.565 4.754 0 40 IJAB Cc1cc(C)nc(SCc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)o2)n1 79487044 UNJCBHXGNQRRAZ-UHFFFAOYSA-N 442.972 4.595 0 40 IJAB C[C@@H](OC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)C(=O)Nc1ncccn1 84098678 KEILKCQVJLONSC-SSDOTTSWSA-N 430.700 4.836 0 40 IJAB CC(C)NC(=O)c1ccc(NCc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1 96003594 BXSWSSIABCEYCX-UHFFFAOYSA-N 425.536 4.744 0 40 IJAB CC(C)c1sc(Br)nc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 96118548 FSHFMFQPSOZOSE-UHFFFAOYSA-N 433.375 4.925 0 40 IJAB O=C(NCc1cccnc1)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 96931121 GUGMBSPQCQEYEJ-UNOMPAQXSA-N 435.483 4.775 0 40 IJAB NC(=O)c1cc(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)ccc1Cl 103012179 LVTVKPXGDXNLOU-TYGXQLQZSA-N 425.754 4.501 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 222394233 SQTFHXKBVKSLLN-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222775472 PCKFJYVITQJRFJ-GOSISDBHSA-N 430.589 4.699 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 223129603 GFUHCNHFMXSMCS-XMMPIXPASA-N 434.967 4.659 0 40 IJAB CC(C)c1ccc(N(CC(=O)NCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1 223475055 JSDHEWCVSDEJFH-UHFFFAOYSA-N 426.582 4.622 0 40 IJAB CC(C)(C)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 224086855 VOBCRNDTDPBLMX-UHFFFAOYSA-N 428.579 4.776 0 40 IJAB COc1ccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224316236 BGPLTWJPWOXANN-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 224518065 WIIDSNCFGJTIQT-NRFANRHFSA-N 449.016 4.525 0 40 IJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559424 RJTBXMSXGZCKQO-NRFANRHFSA-N 442.512 4.731 0 40 IJAB CCCC[C@H](CC)CNC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 224567426 QSZMGWCGWDFDSH-SFHVURJKSA-N 426.582 4.558 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 224636112 QXDWTYBXFUXCNJ-LJQANCHMSA-N 430.976 4.586 0 40 IJAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 225027098 BSQARFKXNVKBSO-FCHUYYIVSA-N 433.533 4.955 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)NCCSCc2ccc(Cl)cc2)c1 225303276 IJBKDWCLLSLVOL-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 225382081 HYXPYFNNPACEHT-IRXDYDNUSA-N 449.016 4.773 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225527237 DFZPMTABMGULJG-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 225658363 FBCHNSRTKRRLPY-OXJNMPFZSA-N 434.939 4.580 0 40 IJAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1 408596260 QSBOPCCPSNWBAM-UHFFFAOYSA-N 438.940 4.932 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408689248 XZMPUEGRTUXTGL-MDASCCDHSA-N 445.346 4.972 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 408703311 RMJQKCISCGUOMH-UHFFFAOYSA-N 436.961 4.554 0 40 IJAB COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c1 408973005 XEBPYGSVLONOCR-UHFFFAOYSA-N 430.504 4.978 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O)Nc1ccc(F)c(Cl)c1 409219624 OLJKIDQHJSIEFC-GIDUJCDVSA-N 441.267 4.513 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1Cl 409384042 XMGRFPPTVYSWKH-INIZCTEOSA-N 428.941 4.940 0 40 IJAB COc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4ccccc4Cl)C[C@H]2N(C)C3=O)c1 514290132 SJDKBSVTMCBTLW-NOZRDPDXSA-N 448.950 4.733 0 40 IJAB biogenic,in-vitro CC[C@@H]1Oc2cc([C@H](C)NC(=O)N3CCC[C@@H](c4cc5ccccc5[nH]4)C3)ccc2NC1=O 608743027 UGSVYQSDXOHWQV-QUZZAMIASA-N 446.551 4.928 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(OC)cc1 873190 LTFGCMSGUUAIDZ-UHFFFAOYSA-N 436.459 4.723 0 40 IJAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(N)ccc2C)cc1 930574 PTKVFFXTMYASQG-UHFFFAOYSA-N 443.576 4.788 0 40 IJAB COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4ccccc4)cc3c2=O)cc1 1363116 PRFUYTRCZGIGNA-UHFFFAOYSA-N 425.488 4.583 0 40 IJAB Cc1cc(C(F)(F)F)nn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 2732235 SVUSMIHHEZXHAL-CYBMUJFWSA-N 433.463 4.660 0 40 IJAB COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=O)c1ccccc1)CC2 2980189 SIJCUJYJFMKWNG-OAQYLSRUSA-N 433.504 4.531 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(C)C 3329199 KERKNRJUXAANJF-UHFFFAOYSA-N 429.973 4.777 0 40 IJAB CCOc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4)c(=S)[nH]c3c2)cc1 3632360 WCZVRQFFDYLKPX-UHFFFAOYSA-N 447.516 4.708 0 40 IJAB COc1cc(C(=O)N[C@@H](C)c2ccccn2)cc(Br)c1OCc1ccccc1 8720335 ZMULFPFQZNLKRY-HNNXBMFYSA-N 441.325 4.923 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCN(c5ccccc5)CC4)c(C)c3cc12 8791334 TZTPPNVBZXWLRI-UHFFFAOYSA-N 444.531 4.746 0 40 IJAB biogenic CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(NC(=O)c2cccs2)c1 8898918 YQSIHANKEHDTDD-UHFFFAOYSA-N 430.533 4.517 0 40 IJAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccccc1Cc1ccccc1 8945232 KXMWGYRSPQBRMT-XMMPIXPASA-N 428.532 4.824 0 40 IJAB CC(C)Oc1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 9094954 KWBNNZRCYMIVAI-UHFFFAOYSA-N 438.549 4.692 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2C)cc1 9097077 RTFRIFSSLXNMGT-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 9206739 ZLMUESRXVDUCDU-OAQYLSRUSA-N 438.553 4.774 0 40 IJAB Cc1ccc2c(c1)C1=C([C@@H](c3ccccc3Cl)O2)[C@H](c2cccnc2)N2NC=NC2=N1 9293540 WWWIHJDDUKIGCL-XZOQPEGZSA-N 427.895 4.848 0 40 IJAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2cccc(OC)c2o1 9306107 QCMBFCOQEATDCZ-OAHLLOKOSA-N 436.537 4.689 0 40 IJAB O=C(COc1ccc(F)cc1)Nc1c(C(=O)c2ccc3c(c2)OCO3)oc2ccccc12 9328410 SPFZZPSLAIIFMN-UHFFFAOYSA-N 433.391 4.549 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(c3cccc(C)c3C)S(=O)(=O)c3ccccc3)cc2c1 9431061 YDMFMPWYCNSSHG-UHFFFAOYSA-N 432.545 4.849 0 40 IJAB COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)s2)c1 9508510 YHZKUIGGTLXOSF-LIRRHRJNSA-N 440.594 4.965 0 40 IJAB COc1cc2ncc(C(=O)c3ccc(C)cc3)c(S(=O)(=O)c3ccccc3)c2cc1OC 9847415 ZAMUUMWOYJMYGO-UHFFFAOYSA-N 447.512 4.624 0 40 IJAB Cc1[nH]c2[nH]n(-c3nc4ccccc4s3)c(=O)c2c(=O)c1Cc1ccc(C(C)(C)C)cc1 9926410 TUNKASYTOMOSFT-UHFFFAOYSA-N 444.560 4.814 0 40 IJAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OC 9987648 UUTUCHWGUZBWSY-MDZDMXLPSA-N 427.928 4.882 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2cccc(C#N)c2)NC(=S)N1c1cccc(C)c1 10355464 PZPOYSRQNIVZFI-JOCHJYFZSA-N 443.532 4.512 0 40 IJAB COC(=O)c1ccc(C(=O)N(C[C@H]2CCCO2)c2nc3c(SC)cccc3s2)cc1 10822719 FLUFRMAZPCBLQX-MRXNPFEDSA-N 442.562 4.631 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12196535 AZZMOGNOGIIWKV-DHLKQENFSA-N 444.487 4.733 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CC[C@H](CC)C2 12273891 XALRJZJNEJIXTJ-ZDUSSCGKSA-N 425.506 4.798 0 40 IJAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccccc1OC(F)F 12526071 GPCCYMWNIBJYJJ-UHFFFAOYSA-N 442.665 4.513 0 40 IJAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)N[C@H](C)c1ccc(F)cc1 12568459 IDRVSLLHQJFKLP-NEPJUHHUSA-N 449.349 4.731 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccc(C)cc2)cc1 12636817 UNDRHCPOKKFRRQ-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB COc1ccc(Cl)cc1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12986242 UXASLFCISHUCQI-UHFFFAOYSA-N 425.941 4.946 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](Sc1nnc(-c2ccco2)n1C)c1ccccc1 13114805 FOXXKDQEQVSHRN-HXUWFJFHSA-N 434.521 4.946 0 40 IJAB COc1cccc(-n2c(SC[C@H]3CCCCO3)nc3sc4c(c3c2=O)CCCC4)c1 13138185 YTMGPDCVSOUUGI-QGZVFWFLSA-N 442.606 4.996 0 40 IJAB COc1ccc(CCn2c(C)c(C)c3c2ncn2nc(Cc4ccccc4)nc32)cc1OC 13623863 NLILNFAJHAVIFI-UHFFFAOYSA-N 441.535 4.547 0 40 IJAB CCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1 13810766 OPQARVUTIOVVNJ-DSITVLBTSA-N 442.515 4.753 0 40 IJAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N1CCC(C)CC1 14736001 HZRXRIYDISOIEO-UHFFFAOYSA-N 432.520 4.738 0 40 IJAB COC(=O)c1ccc([C@H]2N=C(O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1 15947313 KSIHBDUIWAKGBP-NRFANRHFSA-N 433.533 4.522 0 40 IJAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)c1 16751042 XLELDZGTMODBOK-RDPSFJRHSA-N 447.531 4.942 0 40 IJAB Cc1nc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)ccc1Br 17094747 DNKLGKVXVLFEQC-UHFFFAOYSA-N 426.339 4.946 0 40 IJAB COCc1ccc(C(=O)N2CCC(c3nc4ccc(F)cn4c3NC(C)(C)C)CC2)cc1 19083111 IFKVVIJXPMOHSD-UHFFFAOYSA-N 438.547 4.850 0 40 IJAB Cc1ccc2scc(CC(=O)N3CCO[C@H](c4nc(-c5ccccc5C)no4)C3)c2c1 19220640 UJFFWFNQMFUVOR-FQEVSTJZSA-N 433.533 4.711 0 40 IJAB Cc1nccn1CCC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19288039 DAJKRBQFJCVLQM-OAHLLOKOSA-N 449.502 4.525 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)s1 19564133 MQVHZRKHZXICIW-LLVKDONJSA-N 425.432 4.640 0 40 IJAB COCCc1ncc(CN2CCC[C@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)cn1 19690232 LEGWTSDBPHXMLJ-QFIPXVFZSA-N 436.987 4.684 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCCCC2)cc1 21805293 XQBKYEQGTSMJLO-QFIPXVFZSA-N 439.943 4.961 0 40 IJAB CCCN1CCN(Cn2nc(-c3ccc(Cl)cc3Cl)n(C(C)C)c2=S)CC1 22918174 ARFPGWSGJXWCIA-UHFFFAOYSA-N 428.433 4.954 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607762 JIWWBBJAZPYQDU-UHFFFAOYSA-N 430.888 4.602 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc3c(c2)CCCC3)c2cccs2)c1 24658614 UHONGSXIBDHQJC-QFIPXVFZSA-N 425.575 4.550 0 40 IJAB C[C@@H](NC(=O)c1ccccc1SCC(=O)N1CCCC1)c1cccc(Br)c1 30467777 JXTPEAXLTZOGKY-OAHLLOKOSA-N 447.398 4.655 0 40 IJAB O=C(CSc1nnc(C2CCCCC2)o1)NC1(c2ccc3c(c2)OCCO3)CCCC1 32848725 DFEKIIIZDQLRFQ-UHFFFAOYSA-N 443.569 4.566 0 40 IJAB CCc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)(C)C)cc2c1 35313506 RNUVQBZEFMMMQO-DEOSSOPVSA-N 448.563 4.628 0 40 IJAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)c1 35684903 CUMZGOYKVRHUSU-SFHVURJKSA-N 437.887 4.642 0 40 IJAB O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCC[C@H](c2nnc3ccccn23)C1 40011932 BDFXREAZFXKTPD-REWPJTCUSA-N 428.561 4.969 0 40 IJAB O=C(Nc1ccc(F)cc1Br)c1cc(-c2ccc(Br)cc2)[nH]n1 44837454 RPJPIYWGQRSVBC-UHFFFAOYSA-N 439.082 4.993 0 40 IJAB Cc1noc(C)c1Cn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NC1CCCC1)C2 49171799 OHALZNGZWKSEMM-ZEQRLZLVSA-N 448.611 4.955 0 40 IJAB biogenic,in-vitro Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 57530702 ADGSDHXLXVNSGJ-LJQANCHMSA-N 438.549 4.889 0 40 IJAB CC(C)C[C@@H](NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1cccc(C(F)(F)F)c1 58218097 KBZRZFZRACMAHO-HXUWFJFHSA-N 446.469 4.872 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCC[C@H]2c2cccc(F)c2)c1)c1ccc2[nH]cnc2c1 62269508 OOFITSVBQIQAAJ-QHCPKHFHSA-N 428.467 4.932 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)c1C 67217255 WXOQIVRHQXRMCR-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)N[C@@H]4CCc5ccccc54)nccn3n2)cc1 67290589 PEZYUHOGXIYZEX-OAQYLSRUSA-N 444.560 4.691 0 40 IJAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\c2ccc3c(c2)OCCO3)cc1 67297608 SEZDNNSYDBMEQK-RFBIWTDZSA-N 428.444 4.697 0 40 IJAB CC(C)c1nc2ccc(NCC(=O)Nc3cc(Cl)ccc3-n3cncn3)cc2s1 72041615 UVJCZQJVQAQBPO-UHFFFAOYSA-N 426.933 4.704 0 40 IJAB COc1cccc(C(=O)N2CCC[C@H]2c2ccc3c(NCc4ccccc4)n[nH]c3n2)c1 72374490 XCHBWXWLIBTTMA-QFIPXVFZSA-N 427.508 4.556 0 40 IJAB Cc1ccnn1[C@H](C)C(=O)N1CCC[C@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 72390264 XIQRYSYUTGMHCB-CABCVRRESA-N 449.477 4.837 0 40 IJAB Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N1CCC[C@H]1c1cccc2ccccc12 89499577 YJHRTTGQLCMMOE-DEOSSOPVSA-N 438.531 4.590 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1nc(-c2cn(Cc3ccccc3)cn2)n2ccccc12 96037943 DTHOCMRSRVGRPH-UHFFFAOYSA-N 441.922 4.830 0 40 IJAB COC(=O)C[C@@H](c1cccc(O)c1)c1oc(CSc2ccc(C)cc2C)cc(=O)c1O 96115993 DFTLUFGTKKRCAJ-IBGZPJMESA-N 440.517 4.655 0 40 IJAB biogenic O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1C(=O)NC1CC1 102845324 WNNBSFJSMWHQQT-ZNAOMFPMSA-N 431.374 4.641 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@@H]1c1cccs1 103828690 FUZOYDOLFXFNEL-GOSISDBHSA-N 449.985 4.611 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)nc2n1 105871647 OKLMXTVXJXTBCB-RYLXDESZSA-N 435.597 4.588 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220689657 GCBIIHCHPDWYMY-PXAZEXFGSA-N 447.359 4.555 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 223268708 KCUKZYOGYNFULM-HXUWFJFHSA-N 428.548 4.627 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223807572 UNXTUEJSHLUMHE-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225282847 WCXRPHNNVYZPTL-CVEARBPZSA-N 437.367 4.704 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225478710 BKZBIAHYLDIXPQ-GBXCKJPGSA-N 440.584 4.576 0 40 IJAB CN(C)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 225581988 YUAFINUELFOCFK-UHFFFAOYSA-N 437.367 4.621 0 40 IJAB O=C(c1nccc2ccccc12)N1CCO[C@H](c2cccc(-c3c(F)cccc3F)n2)C1 257231980 GIWJOSVTVBEIJT-QFIPXVFZSA-N 431.442 4.789 0 40 IJAB Cc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)c2c(C)noc2n1 257326294 WWQSVXLYJJCNQY-HXUWFJFHSA-N 434.471 4.925 0 40 IJAB O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1 390832184 XVKPJYHHQGDSAM-QHCPKHFHSA-N 439.508 4.620 0 40 IJAB Cc1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 408663840 OTTNQYFHEWKWDK-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)c1 408675863 LJVHRJBCXDJPDG-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408689505 YIVAJVHNRQQADU-VQTJNVASSA-N 443.330 4.892 0 40 IJAB COc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 408697671 KVMOVXARDBXLSX-UHFFFAOYSA-N 447.878 4.636 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1C 409026634 VCEXCGPTFSMSRT-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@H](c2n[nH]cc2-c2cccc(F)c2)C1 585261858 VVFACWPHCLGONG-OAQYLSRUSA-N 443.526 4.789 0 40 IJAB CC(C)CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccccc1Cl)O2 585267121 JKVZVQSYQXBKAV-XMMPIXPASA-N 429.944 4.849 0 40 IJAB CC(=O)Nc1ccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 642451328 OKFTXACBKCZQAE-MRXNPFEDSA-N 435.524 4.837 0 40 IJAB CCCCNC(=O)c1ccc2c(c1)CN(C1CCOCC1)CCCCCCCN2C(C)=O 643577069 CSFDVQBUVPBGCQ-UHFFFAOYSA-N 443.632 4.515 0 40 IJAB CN1CCCCCCN(C(=O)CC2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583444 UTRJGDCDVYFIHJ-DEOSSOPVSA-N 448.607 4.951 0 40 IJAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12 703521 ODBRWELMKJAEFD-QHCPKHFHSA-N 432.545 4.775 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(OC)cc2)cc1 917738 PWJXHEXFKMGKNG-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB COc1cc(C(=O)OC[C@H]2CCCN3C[C@@H](C4CCCCC4)C[C@H]23)cc(OC)c1OC 1322310 DQQSJVFAXXWRKE-HLAWJBBLSA-N 431.573 4.550 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(OC)cc1 1944054 VKYCETNZGZFFLA-UHFFFAOYSA-N 425.506 4.926 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)s1 2377264 NTWSTYBGXHEPFM-SFHVURJKSA-N 437.908 4.919 0 40 IJAB CCn1c(CSc2nnc(Nc3ccccc3F)s2)nc2cc(C(=O)O)ccc21 2659458 RRSACKWTFPVDLH-UHFFFAOYSA-N 429.502 4.781 0 40 IJAB C[C@H](Oc1ccccc1)C(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccc(F)cc1 2724495 QBDQRZGAMKCHEZ-NPMXOYFQSA-N 438.886 4.817 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1 3458214 BAAJBWJOIQSJGP-UHFFFAOYSA-N 431.488 4.890 0 40 IJAB CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@](C)(O)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 6073947 RIPKCRCUFJSKKD-HRNWHPSISA-N 442.552 4.707 0 40 IJAB biogenic,in-man COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@@](O)(C(F)(F)F)C2)c(OC)c1 8753860 NSQQRUPFFNXVNF-FQEVSTJZSA-N 449.454 4.693 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 9161246 UMHXFVMYWRYACN-QHCPKHFHSA-N 426.472 4.872 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccco1 9217783 RKDAFBCAEXTQMI-OAQYLSRUSA-N 448.906 4.851 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1cccnc1 9220330 YECFNXCNUVDAKD-NRFANRHFSA-N 429.549 4.559 0 40 IJAB Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)nn1Cc1ccc(Cl)cc1 9597866 AEEDWLXDFQVRGQ-UHFFFAOYSA-N 436.855 4.529 0 40 IJAB O=C(Nc1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9635078 KVOKYCOQIKMKGG-UHFFFAOYSA-N 449.557 4.690 0 40 IJAB CCc1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10434419 LLMRCAHYIVKMQQ-UHFFFAOYSA-N 426.513 4.607 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 12291854 ZIDHNVHLQLQZDY-UHFFFAOYSA-N 446.528 4.682 0 40 IJAB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 12464150 YABSSYJQBJDBGR-UHFFFAOYSA-N 440.908 4.744 0 40 IJAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 12696263 UXYGMFTYLAESNQ-YJBOKZPZSA-N 444.906 4.664 0 40 IJAB O=C(COc1ccc(I)cc1)N[C@@H](c1ccccc1)c1cccs1 12870136 DUWPGWAXPYRQBL-IBGZPJMESA-N 449.313 4.637 0 40 IJAB O=C(Nc1ccccc1N1CCCC1=O)c1cc(Br)c(Br)s1 13018128 ZWUHXZFGHXWOMM-UHFFFAOYSA-N 444.148 4.652 0 40 IJAB O=C(CSc1nc2sccc2c(=O)n1-c1ccccc1)Nc1cccc(Cl)c1 13108695 COZTWNBZNQDQDG-UHFFFAOYSA-N 427.938 4.831 0 40 IJAB Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2)c1C 13541237 CWVDKIKMCRTNHB-UHFFFAOYSA-N 432.545 4.849 0 40 IJAB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 13870554 UXVQDTYEXUBQNU-GFCCVEGCSA-N 437.352 4.993 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccccc3NC(C)=O)c2)c1C 14405399 BBJMWGRHNRPBMP-UHFFFAOYSA-N 447.539 4.763 0 40 IJAB Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)c1 14426406 LKJNLPGMMUDTIM-UHFFFAOYSA-N 436.577 4.804 0 40 IJAB C[C@H](NC(=O)COC(=O)c1ccc(COc2ccccc2)o1)c1ccc2c(c1)CCCC2 14634071 VSZQUMBEVJRVEU-SFHVURJKSA-N 433.504 4.772 0 40 IJAB O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15080910 UHEVKOHMBBLFDI-UHFFFAOYSA-N 447.428 4.623 0 40 IJAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2Cl)N2C(=O)[C@H](C)SC2=N1 16733887 IFFCNASMZGPEQY-MEDUHNTESA-N 427.353 4.841 0 40 IJAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1 16752301 OSZRFOIREHWQTR-HSZRJFAPSA-N 435.520 4.680 0 40 IJAB C[C@H](Cc1cccs1)C(=O)NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1 19457223 QCYOJCLWGXATBK-QGZVFWFLSA-N 434.540 4.808 0 40 IJAB CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCCC2)C1 19528467 FIXIZOLZVYAGGA-MHZLTWQESA-N 433.596 4.616 0 40 IJAB COc1cccc(CC(=O)N2CCC(c3noc4nc(C)cc(C(F)(F)F)c34)CC2)c1 19569060 WXCZDTLOFGRPIQ-UHFFFAOYSA-N 433.430 4.507 0 40 IJAB COc1cccc(CC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)c1 19694491 AWPCUQSNEQVKGG-HSZRJFAPSA-N 448.542 4.654 0 40 IJAB CC(=O)N[C@@H]1CCO[C@H](c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)C1 19711886 HHOODQAFKOINMR-RPBOFIJWSA-N 428.532 4.813 0 40 IJAB Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2C=O)cc1C 20393756 AQPMQGOULOFKHV-UHFFFAOYSA-N 441.119 4.658 0 40 IJAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 20450545 ALVJCHBEWRZRTM-KOSHJBKYSA-N 432.520 4.982 0 40 IJAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)Nc4ccccc4Cl)c3)nc2c1 21100172 HMYFRVUPQRSGME-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2cccc(Cl)c2C)cc1 22277709 BKYZRHORJYWWIT-UHFFFAOYSA-N 434.989 4.601 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(C)c(Cl)c2)cc1 22431965 QFFQBVMBWAEJDL-UHFFFAOYSA-N 449.016 4.943 0 40 IJAB COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NC(=O)C2CCCCC2)CC1 23181728 GBYSIDGCWDOYHF-CYFREDJKSA-N 441.641 4.705 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1 23698701 OKUXDQDCSAOHLA-IBGZPJMESA-N 430.430 4.580 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl 24652775 GODBHLHFMKJWQV-VAWYXSNFSA-N 430.980 4.700 0 40 IJAB CCCCn1nc(C(=O)Nc2ccc(OC)c(OC3CCCC3)c2)c2ccccc2c1=O 24929801 RQXWXMDCXUVVAQ-UHFFFAOYSA-N 435.524 4.779 0 40 IJAB Cc1nc(C)c(-c2nnc(SCC(=O)N3CC[C@@H](C)Sc4ccccc43)o2)s1 25459400 OANOHHZXEMSXCW-LLVKDONJSA-N 432.596 4.820 0 40 IJAB Cc1ccc(N2CCN(C(=O)c3cc4cc(Cl)cc(Cl)c4oc3=O)CC2)c(C)c1 26843307 FHDZOXSCLRZXKP-UHFFFAOYSA-N 431.319 4.679 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCc3nc(CNC(=O)c4ccccc4)no3)c2n1 29298281 IEGCDPMEIFAFJV-UHFFFAOYSA-N 443.290 4.742 0 40 IJAB O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@H]1CS2)c1ccc(Cl)cc1 32597591 IDPAFACLHAHOLN-SCLBCKFNSA-N 429.950 4.692 0 40 IJAB Cc1ccc(CSc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1 32985513 DEIXVENJUBYAEI-UHFFFAOYSA-N 430.508 4.832 0 40 IJAB CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 35039953 SBJZWRZJBMFUIV-ZCQLHAAUSA-N 446.506 4.699 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3cccc(-c4ccno4)c3)c3cnn(C)c3n2)cc1 36616955 AOSCXKGPQYQOEL-UHFFFAOYSA-N 425.448 4.551 0 40 IJAB O=C(Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccccc1Cl 41086343 RYMQBHCEALPQNC-UHFFFAOYSA-N 440.286 4.833 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C3\N=C(S)N(Cc4ccccc4Cl)C3=O)c2C)no1 48374996 WLZMPZVWLLBZDA-ZDLGFXPLSA-N 426.929 4.713 0 40 IJAB CCc1cccc(C)c1NC(=O)c1cnc2scc(-c3cc(OC)ccc3OC)n2c1=O 64788048 LNSRTVNHSWKCBY-UHFFFAOYSA-N 449.532 4.563 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3cc(C)[nH]c3c2=O)cc1 67236971 FLDPHRSDDMXGTP-UHFFFAOYSA-N 438.940 4.715 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cccc(-n3ccnc3)c1)CC2 72287245 JWTMERIPPDKNCJ-XMMPIXPASA-N 445.544 4.739 0 40 IJAB Cc1ccccc1CCNC(=O)C1(Cc2cccc([C@@H]3CCCN(C)C3)c2)CCOCC1 72372273 UUWOBQIFUXWRNU-AREMUKBSSA-N 434.624 4.502 0 40 IJAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CCCN2C(=O)c2c(C(C)C)noc2C)n1 72372620 KHUUFFWCCFKEMV-FQEVSTJZSA-N 434.544 4.938 0 40 IJAB O=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 85342746 HOZHVLBIQMDRFB-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB Cc1ccc(C(C)C)c(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 102077706 BPHKVHYPMUVSEY-IRXCLELFSA-N 441.527 4.895 0 40 IJAB O=C1N[C@]2(CCC[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]32)NN1c1ccccc1 103049174 UBLXJJQOWTZNHB-POMLREGLSA-N 426.520 4.779 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220252031 AIMPCENPWNXAKI-CYBMUJFWSA-N 429.369 4.657 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1OC 222579095 JMLXFKAZLBTNQU-YXKWSERDSA-N 448.386 4.841 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 223028784 XEUPFWVCCCLEHM-MSOLQXFVSA-N 433.017 4.905 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223369125 JDBLUVHEYYFVKJ-SFHVURJKSA-N 443.758 4.579 0 40 IJAB CC(C)(C)c1ccccc1OCCNC(=O)COc1ccc(Cl)cc1Br 223704086 AWXCYKHREXQHGJ-UHFFFAOYSA-N 440.765 4.974 0 40 IJAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 224157644 YLDGMHWGQJQENE-VWLOTQADSA-N 444.575 4.620 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 224558895 CSWJAPQKMRWBOS-RUZDIDTESA-N 436.596 4.721 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224663858 FDBITXWOEWBYFU-SFHVURJKSA-N 442.987 4.757 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224670664 JGAQUWRVAVLYLA-IBGZPJMESA-N 442.600 4.925 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCCC1 224759478 CFBQQPYFTYHAFI-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 224971752 VEIOXNVWAGWORC-DEOSSOPVSA-N 438.612 4.811 0 40 IJAB Cc1cccc(N(CCCC(=O)N[C@@H](C)CC(C)(C)c2ccccc2)S(C)(=O)=O)c1C 225879039 HASGEIWFJIGFFO-FQEVSTJZSA-N 444.641 4.722 0 40 IJAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)cc1 225910434 QXVLOGQCSFBVIB-QGZVFWFLSA-N 449.378 4.950 0 40 IJAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970165 QNRJJRSKTDKVQD-UHFFFAOYSA-N 439.629 4.520 0 40 IJAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)O)o1 408631151 FIJFSMSDTHNJBX-UNOMPAQXSA-N 426.494 4.746 0 40 IJAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409209399 GQIOAUKKRIMHTB-SLDJAQPHSA-N 443.496 4.783 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 409232071 NVEJKLWGGMMCKF-LPYMAVHISA-N 446.478 4.815 0 40 IJAB COc1ccccc1-c1cccc(CN2CCOC[C@H](Cc3ccc4cc[nH]c4n3)C2)c1 585261957 NIYJZVZLFHQOLX-OAQYLSRUSA-N 427.548 4.930 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 1375221 ONDSBQWMIJDYJD-QFIPXVFZSA-N 436.604 4.782 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl 1394034 KWPLVASISHFFMK-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB COc1ccc(CCC(=O)Nc2ccccc2NC(=O)CCc2ccc(OC)cc2)cc1 2747067 KBNYRXPMJUQHMS-UHFFFAOYSA-N 432.520 4.846 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1 3307092 PYBLRKZZCMXQAN-UHFFFAOYSA-N 440.952 4.758 0 40 IJAB Cc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c1 4178404 AFBCKCQOKICTPK-UHFFFAOYSA-N 447.874 4.797 0 40 IJAB CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O 8685418 OOKPTWZUUYIFFQ-UHFFFAOYSA-N 440.521 4.552 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(C)cc4)c3)o2)cc1 9062242 ZSISOCWQTRBEDO-UHFFFAOYSA-N 428.448 4.558 0 40 IJAB Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)NCc2ccco2)n1-c1ccccc1 9111750 SLZIEJZXFNULHX-GOSISDBHSA-N 448.548 4.545 0 40 IJAB CCn1c(SCC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)nnc1-c1cccs1 9125678 NFWAXSPUGWVZMX-GOSISDBHSA-N 440.598 4.508 0 40 IJAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1C 9225789 XXPVQGSXLCMYSG-RUZDIDTESA-N 432.520 4.922 0 40 IJAB Cc1ccc2nc(NC(=O)CSc3nnc(-c4c[nH]c5ccccc45)n3C)sc2c1 9382284 UHTGKSHOZNTGRV-UHFFFAOYSA-N 434.550 4.612 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccccc1SCC(=O)NCC1CCCCC1 9492037 SAVQWHMPXBLCQZ-GOSISDBHSA-N 440.609 4.975 0 40 IJAB Cc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1C 9610756 VPKWFGCOIDJKPT-UHFFFAOYSA-N 429.447 4.765 0 40 IJAB Cc1cc(C)n2c(SCC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)nnc2n1 9645838 JGIGFPHEDMZKLN-LJQANCHMSA-N 447.589 4.713 0 40 IJAB CC(=O)N(c1nc(CSc2nnnn2C2CC2)cs1)c1c(C)cc(C)cc1Cl 9730221 CXIKTQVGVHSPQF-UHFFFAOYSA-N 434.978 4.712 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2csc(C)n2)c1 9953535 ILGUAXRVWBVSGD-UHFFFAOYSA-N 439.356 4.690 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 10110567 BDTBSVSWHCESLR-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@@H](C)C(=O)N[C@@H](C)c3ccccc3)c2C)cc1 11370280 YMGDGUPCIFLPMT-XOSSRMRSSA-N 445.563 4.679 0 40 IJAB COc1ccc(OC)c2c1CN(c1ncnc3cc(-c4ccc(F)cc4)sc13)C[C@H]2O 12813682 VVQUGUCEJGHYLX-QGZVFWFLSA-N 437.496 4.568 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccc(C)c1)N(C(=O)c1csnn1)c1ccccc1F 12870158 VWFCIOSAUJVTDJ-HXUWFJFHSA-N 440.544 4.679 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@@H]2CCOc3ccccc32)c1 12909978 SDSRRHBUDWRSRJ-XMMPIXPASA-N 439.515 4.861 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCc2ccccc21 12925693 NHAVNXYDJBSUES-UHFFFAOYSA-N 425.550 4.530 0 40 IJAB CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2ccccc2-c2ccccc2)CC1 13085933 GTANCYLQALILPR-UHFFFAOYSA-N 440.551 4.517 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(CCOc2ccc(Cl)cc2)CC1 13145908 FLLQJRDEMUSQIB-UHFFFAOYSA-N 428.747 4.875 0 40 IJAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H]1CCCN1C(=O)Cc1cccs1 13227559 QWCYSMSBYPVWSQ-OAHLLOKOSA-N 434.483 4.624 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2C)c1 13612866 YNJUIHDCQRZWTD-UHFFFAOYSA-N 436.577 4.775 0 40 IJAB COc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2OC)c1 13778871 ZOFIYRZUABDNKY-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1C 13870700 RNUCEOGTYRYCKX-CABCVRRESA-N 430.961 4.578 0 40 IJAB CCC(=O)Oc1ccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)cc1 13945754 RWKWYQURSDCCNI-UHFFFAOYSA-N 432.476 4.580 0 40 IJAB CN(CCOc1ccc(F)cc1)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 16173823 AUEQUGGCWSIFKA-UHFFFAOYSA-N 440.540 4.542 0 40 IJAB CCN1CCN(c2ccc(NC(=O)Cc3csc(-c4cccc(C)c4)n3)cc2C)CC1 16300277 DKKIJXBJBNKFSE-UHFFFAOYSA-N 434.609 4.750 0 40 IJAB CC(C)c1ccc2nc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)sc2c1 17113709 BECAFOQUKUHRBP-INIZCTEOSA-N 449.623 4.663 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)cn1 19214854 CIRGCEJEVNXFAK-OAHLLOKOSA-N 432.471 4.947 0 40 IJAB Cc1ncsc1C(=O)N1CCC(c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)CC1 19706686 ROWZCHRDEOTRMZ-UHFFFAOYSA-N 447.608 4.523 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(F)c(F)c3)cc2)cc1 20024331 NJSYATMVKMCBBV-UHFFFAOYSA-N 430.476 4.645 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3F)c(Cl)c2)cc1 20050398 BOGUKUXNXLHVOB-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cc(C)ccc2C)cc1 20235072 LAYBZGZLXUHRSH-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(C)CC3)c2c1 20381564 VBRWTUDXIHKIQA-UHFFFAOYSA-N 430.957 4.966 0 40 IJAB COc1cccc(-c2csc3ncc(C(=O)Nc4ccc(C(F)(F)F)cc4)c(=O)n23)c1 20768266 NXFKQCNOTGQEFB-UHFFFAOYSA-N 445.422 4.703 0 40 IJAB C[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22428351 FITKWMXQPWOLBA-INIZCTEOSA-N 446.931 4.552 0 40 IJAB Cc1cc2nn(CN3CCN(C/C=C/c4ccccc4)CC3)c(=S)n2c2ccccc12 22782893 WSRQBEWLFIZAJU-JXMROGBWSA-N 429.593 4.615 0 40 IJAB O=C(Nc1cccc(OC2CCCC2)c1)c1occc1CS(=O)(=O)c1ccccc1 23100751 NTSXKWSOBJOYGB-UHFFFAOYSA-N 425.506 4.827 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 25868851 FZAWMUYQMOAWMG-UHFFFAOYSA-N 435.749 4.902 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1C(=O)N1CCCCC1 26116063 UAXYFNIDAACYGC-UHFFFAOYSA-N 439.002 4.797 0 40 IJAB CCN(CC)C(=O)[C@@H](C)Sc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)n1CC 26639957 IBEVUAHKZMLAEY-CQSZACIVSA-N 447.601 4.941 0 40 IJAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccc(Br)cc1F 28831355 SSTLKKARZQRTTB-UHFFFAOYSA-N 441.713 4.758 0 40 IJAB O=C(Cc1cn2ccccc2n1)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29955850 ZYYJNZQQLIYCIH-JOCHJYFZSA-N 449.436 4.678 0 40 IJAB O=C(Oc1ccc(Cl)c2cccnc12)c1nn(Cc2ccccc2)c(=O)c2ccccc12 32666044 TXIVJQXAVXHGPZ-UHFFFAOYSA-N 441.874 4.866 0 40 IJAB Cc1ccc2nc(COc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)cc(=O)n2c1 33068205 CNCAWGKKEHWHON-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB FC(F)(F)c1cnc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)c(Cl)c1 33594523 RAZFIKDIMYCYSO-UHFFFAOYSA-N 435.302 4.926 0 40 IJAB CCc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)s3)C2)s1 42380393 NBEHWZDLWNIWDU-ZDUSSCGKSA-N 437.587 4.536 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)cc1C 57488494 YHXHMIMWNDOGMH-UHFFFAOYSA-N 429.611 4.805 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)o2)cc1 59179558 SJKQCWYGNGQCTK-UHFFFAOYSA-N 427.526 4.820 0 40 IJAB COc1ccccc1-c1ccc(CN2CCC[C@H]([C@H](NC(C)=O)c3nccs3)C2)cc1 72337765 QLGIEBAFAJBLPT-URXFXBBRSA-N 435.593 4.908 0 40 IJAB C[C@@H](NC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1)c1nnc2n1CCCC2 89913828 FWUWPXCSANGYHD-OAHLLOKOSA-N 431.471 4.567 0 40 IJAB Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc(S(C)(=O)=O)c(C(F)F)c3)s2)o1 95463540 ZIZXFJYZZMEOHE-UHFFFAOYSA-N 426.466 4.613 0 40 IJAB CC(C)c1noc(-c2ccccc2NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)n1 96346592 DHWCCMFPZJRFCD-UHFFFAOYSA-N 432.436 4.539 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C4[C@H]5CCCC[C@H]45)C3)cc2N1 100146310 NNJDOJYTQQESEV-CFVWQIKISA-N 438.538 4.969 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 111911058 CPVHXTJXVRCTAP-DEOSSOPVSA-N 428.488 4.594 0 40 IJAB O=C(C1CCN(Cc2ccc(Cl)cc2Cl)CC1)N1CCN(c2ccccc2)CC1 113952023 PKUFADFQLRKVNQ-UHFFFAOYSA-N 432.395 4.554 0 40 IJAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc(Br)c1O 222662245 CMDQWLLOPXQVTF-BVGQSLNGSA-N 448.386 4.928 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 222944657 APVSAQISKVELBO-HSZRJFAPSA-N 438.612 4.737 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(Cl)ccc2C)o1 223030492 FBFDXVZWAJEBPS-SFTDATJTSA-N 427.957 4.922 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)c(C)c1 224198946 KSOAWQCRHZAXMR-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 224604277 SGTSEEJVTGUNQM-XMMPIXPASA-N 438.637 4.996 0 40 IJAB CC(C)(Cc1ccccc1)NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 225134783 ZQXZZEBERPSELT-UHFFFAOYSA-N 429.402 4.799 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 225236224 KZGMPIUPWCOOCM-OALUTQOASA-N 430.589 4.781 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225460514 RQSWQUCTKPGMSJ-WMZHIEFXSA-N 442.625 4.651 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 225631118 WSGRYGNLVXHXKW-CQSZACIVSA-N 425.331 4.617 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1 225807197 WXTJKZRQEOPNKM-UHFFFAOYSA-N 427.888 4.918 0 40 IJAB Cc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5nccn5c4)C3)CCCCC2)cc1 257270731 MVLQUMJHHXZPFC-HSZRJFAPSA-N 431.580 4.562 0 40 IJAB Cc1c(C(=O)NC[C@H]2CC[C@H](c3c(C(N)=O)sc4ncccc43)CC2)[nH]c2ccccc12 257314710 UYDODIVZBWXSRZ-WKILWMFISA-N 446.576 4.889 0 40 IJAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(OC)c(O)cc3Br)N21 260763074 IJAOSHOSUFFFNJ-VQTKTOELSA-N 434.359 4.538 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)cc2)cc1 260945361 UOIVLQTUUBOSQR-LJQANCHMSA-N 448.588 4.800 0 40 IJAB CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1 408607196 JSQUHWJLSKIGCN-SFHVURJKSA-N 437.487 4.627 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 409022163 HEFSLGAXWSUFDY-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccccc2C)o1 409154559 BJOWWTBTOLWRHQ-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 409157592 RESDEHMTAMLWEW-HNNXBMFYSA-N 428.533 4.696 0 40 IJAB CC(C)[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)Nc1cccc(-c2cc[nH]n2)c1 509951964 BEKVDYZOAKTSKL-VWLOTQADSA-N 426.520 4.552 0 40 IJAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NC1CCN(Cc2ccccc2)CC1 1548349034 WVODARAPWZHUIJ-UHFFFAOYSA-N 445.607 4.516 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCCC3 877931 UZFDBWODWRBOOT-AWEZNQCLSA-N 427.595 4.610 0 40 IJAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)nc(N)c23)CO1 2254479 CLENGINBORWBBE-CQSZACIVSA-N 449.001 4.755 0 40 IJAB CCC(CC)COC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 2397814 VJXPSJDPDUQLKB-UHFFFAOYSA-N 432.524 4.817 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)sc2c1 3329624 XHUWBVRCJGPZLA-UHFFFAOYSA-N 434.970 4.804 0 40 IJAB COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 4199838 AQPFGMRILAIOMH-ATLSCFEFSA-N 427.522 4.504 0 40 IJAB COc1ccc([C@@H](NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)c2ccccc2)cc1 8709612 YOEKBHBRPRHEBT-UIOOFZCWSA-N 432.589 4.972 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(Br)c1 8756321 IZCRYARQMJXYSN-UHFFFAOYSA-N 443.297 4.929 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccc(F)c(F)c1 9225696 QKDDWRDXXHBJST-HSZRJFAPSA-N 440.446 4.584 0 40 IJAB Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2C(C)C)c1 9303852 FLHFTOUUAOSJKO-OAHLLOKOSA-N 431.587 4.631 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 9309545 HNUSTDIZPHRUCG-UHFFFAOYSA-N 444.516 4.702 0 40 IJAB CC1=Nc2ccccc2N=C(NC(=O)CSc2ncccn2)[C@@H]1c1ccc(Cl)cc1 9341421 VQAMFNNALXKYQI-FQEVSTJZSA-N 435.940 4.958 0 40 IJAB Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)cc1 9363965 SBUYGNQQLHNESZ-UHFFFAOYSA-N 426.513 4.516 0 40 IJAB COc1cc([C@H]2c3cccn3CCN2C(=S)Nc2ccccc2C)cc(OC)c1OC 9391176 DBNZEWUGECIVEE-QFIPXVFZSA-N 437.565 4.624 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cccnc4s3)c2C)cc1C 9403981 HXKQGIISWCDXTM-UHFFFAOYSA-N 425.535 4.785 0 40 IJAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 9526020 ZIMKCCFPWUXFEC-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB C[C@@H](NC(=O)COc1ccccc1C(=O)NCc1ccccc1)c1cc2ccccc2o1 9584953 UKQQYTWPNIFPQP-GOSISDBHSA-N 428.488 4.619 0 40 IJAB CCOC(=O)c1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1N1CCOCC1 9906146 TYCDQEBBCYHJPS-UHFFFAOYSA-N 444.940 4.820 0 40 IJAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1cccs1)Nc1ccccc1 9934117 AIMMIJKMRYWMOH-LJQANCHMSA-N 439.924 4.768 0 40 IJAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccc2c(Cl)cccc12 10119914 NUERMPZOXXZIRS-UHFFFAOYSA-N 435.896 4.920 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4c(C)oc5c4CCCC5)C3)cc2n1 12257670 SCRKZPPQZWJZPW-HNNXBMFYSA-N 446.473 4.857 0 40 IJAB CCN(C(=O)c1cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1)c1ccccc1 12421538 WVHOCICGLQBOJN-UHFFFAOYSA-N 436.515 4.673 0 40 IJAB COc1cc(C2SCCS2)ccc1OS(=O)(=O)c1cccc2cc(C)cnc12 12586662 BDFJDPCWIJZOIH-UHFFFAOYSA-N 433.576 4.798 0 40 IJAB O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)c1ccc2c(c1)OCCO2 12638989 POADQWQBZRCATI-UHFFFAOYSA-N 447.512 4.877 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CCc1ncc(-c2ccccc2Cl)o1 12736417 VJFSWQUZUKTTEN-UHFFFAOYSA-N 432.307 4.644 0 40 IJAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 12815902 MTKGYHOXHVFWKG-QGZVFWFLSA-N 432.480 4.584 0 40 IJAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CCc2ccccc21 13113179 VBAJKQYGXHQACM-HNNXBMFYSA-N 429.549 4.831 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@H](c2sccc2C)c2c([nH]c(SCC(C)C)nc2=O)N1 13114390 ADAIECLUWRUAQV-HNNXBMFYSA-N 433.599 4.671 0 40 IJAB Cc1cc2c(cc1C)-c1c(ss/c1=N\c1ccc(S(N)(=O)=O)cc1)C(C)(C)N2 18010083 QRFDLGRLGWKKPY-QOCHGBHMSA-N 431.608 4.634 0 40 IJAB O=C(Nc1ccc(NC(=O)N2CCc3ccccc3C2)cc1)N1CCc2ccccc2C1 19075289 LKTGWMHCXQONIO-UHFFFAOYSA-N 426.520 4.867 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c(OC)c1 19239800 OUZHFQOGPNORGG-QHCPKHFHSA-N 447.583 4.657 0 40 IJAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)c(C)c1 22907935 MQHIHAQTPUEGFO-JOCHJYFZSA-N 440.634 4.751 0 40 IJAB O=C(COc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2ccccc2)s1 23684416 KMRGGNFVCOWPDH-UHFFFAOYSA-N 425.457 4.867 0 40 IJAB Cc1nn(CCC(=O)N[C@@H](C)c2ccccc2)c(C)c1CCC(=O)N[C@H](C)c1ccccc1 25049158 BTRZGNKOTAIJTH-UXHICEINSA-N 446.595 4.577 0 40 IJAB CN(C(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)C1CCCCC1 32975614 VTOWJESKZZBAJG-UHFFFAOYSA-N 438.952 4.709 0 40 IJAB CCCn1c(=O)c2cc(F)ccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc12 32985602 QETCXLKBBSSXIA-UHFFFAOYSA-N 436.434 4.904 0 40 IJAB COc1ccc(CN2[C@H](c3ccc(SC)cc3)Nc3ccccc3S2(=O)=O)cc1 32986926 XRPJKGIQBDMFQK-JOCHJYFZSA-N 426.563 4.732 0 40 IJAB COc1ccc2nc(NC(=O)CSc3ncccc3-c3nc4ccccc4[nH]3)sc2c1 35315030 PYQBUTHCNQQCNY-UHFFFAOYSA-N 447.545 4.974 0 40 IJAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35904242 UKFUSVVOLJNPEO-BWPNAZKDSA-N 447.512 4.816 0 40 IJAB O=C(Nc1ccc2c(c1)OCCCO2)[C@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl 36392535 KDGISINFUQNJDJ-OAHLLOKOSA-N 441.837 4.523 0 40 IJAB CC[C@H](NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)c1ccc(Br)cc1 37117668 DZLJUNKISDORGX-SFTDATJTSA-N 427.342 4.981 0 40 IJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 44880147 YFFUZIBOEZFVSM-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB O=C(NC[C@H]([C@H]1CCOC1)N1CCCC1)Nc1ccc(Oc2ccccc2Cl)cc1 58171949 RMOMMLZWLWHHAY-LAUBAEHRSA-N 429.948 4.755 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCc3ccccc32)nc2ccsc2c1=O 67209374 NORISMJCZPYMJY-GOSISDBHSA-N 447.585 4.651 0 40 IJAB Cc1ccc(-c2cc3c4nnc(SCc5ccc6c(c5)OCO6)n4ccn3n2)cc1C 67260627 RYAHSMISYNJRSN-UHFFFAOYSA-N 429.505 4.682 0 40 IJAB CSc1nc2cc(C)n(CC(=O)Nc3cccc(C(C)C)c3)c2c(=O)n1CC(C)C 67320087 DQFSRNBQVZZLEP-UHFFFAOYSA-N 426.586 4.646 0 40 IJAB CCn1cc(CN2CC[C@@H](c3cc(CCOc4cccc(C(F)(F)F)c4)[nH]n3)C2)c(C)n1 72371598 PZTPFGUUIPTLNK-QGZVFWFLSA-N 447.505 4.564 0 40 IJAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)c2cccnc2)n1 72376952 XSLLVBOWJDTQJH-GOSISDBHSA-N 427.430 4.507 0 40 IJAB Fc1ccc(-c2cnc3c(c2)[C@@H](N2CCCC2)n2nc(-c4ccncc4)nc2S3)cc1 72396314 PJKWOALRTWQSBW-QFIPXVFZSA-N 430.512 4.649 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CCOC[C@@H]4c4ccccc4)cc3)o2)c1 78935857 UMVTYRGGWUCGOA-HSZRJFAPSA-N 425.488 4.926 0 40 IJAB O=C(CCC(=O)N1CCC[C@H]1C[C@@H](O)c1cccs1)c1ccc(Br)cc1 79045379 SRUAABSURDRTGD-FUHWJXTLSA-N 436.371 4.588 0 40 IJAB C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)CCCc2nc3ccccc3s2)C1 79102583 HJYGUJINQJRGME-DLBZAZTESA-N 431.602 4.771 0 40 IJAB COc1ccccc1[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1 95483667 LBRWZPVCECDHRK-VJBWXMMDSA-N 448.906 4.708 0 40 IJAB CC(C)[C@H](O)C1(CNC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)CC1 95987347 NSKVMOQINCEJIJ-IBGZPJMESA-N 449.473 4.876 0 40 IJAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 100874066 KMUZEHSMIJMQSZ-CFYSCFQDSA-N 445.357 4.935 0 40 IJAB COc1ccc(CCN2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C)cc1OC 101269704 KIXXWRCTCAYZGE-NJDIQBRYSA-N 432.973 4.576 0 40 IJAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)cc1 214514756 HIWVIIGDMLRGBZ-FYJGNVAPSA-N 446.484 4.824 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 220197860 JCMINFQMJCDVRL-OAHLLOKOSA-N 442.503 4.841 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)cc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220690516 ZBJFCRUMYNZRAC-SFHVURJKSA-N 429.369 4.794 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 222571182 UCLUMUCGDPKSOS-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 222848397 FJBYNDCUZNUVOX-SFHVURJKSA-N 430.976 4.831 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223086799 CPWZWASXOPKLDV-BJKOFHAPSA-N 442.625 4.686 0 40 IJAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1Cl 223288080 CVNGFBDETFPBRX-VXKWHMMOSA-N 441.000 4.838 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 223844013 DPVICLYTNWIHDU-DLBZAZTESA-N 432.368 4.788 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1 224703072 XEMDKZAGRKMTFK-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224817792 PICPONVCUBFPLF-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OC)c(C)c1 225268504 BXZHPACOKMDUSU-LJQANCHMSA-N 444.578 4.747 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(F)cc1 225377925 AWOOAJRINYTXEJ-DEOSSOPVSA-N 440.559 4.503 0 40 IJAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)cc1 257222724 DULDGGIIFPGOND-HHHXNRCGSA-N 447.506 4.797 0 40 IJAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5c(OC)cccc5[nH]4)C3)o2)cc1 257258149 KSNYIZVBYNWOIY-SFHVURJKSA-N 445.519 4.784 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@@H]2CCCN(C(=O)[C@@H]3CC(=O)Nc4ccccc43)C2)n1 257306232 STJWIMAKOUQDPQ-NFBKMPQASA-N 425.532 4.889 0 40 IJAB NC(=O)c1ccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)cc1 2037928593 ZOGGAOVBCVRESE-UHFFFAOYSA-N 442.563 4.548 0 40 IJAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 674296 JTHZGKSHNRNWBZ-OCCSQVGLSA-N 442.800 4.859 0 40 IJAB O=C(NC1CCCC1)C1CCN(C(=O)c2csc(Nc3cccc4ccccc34)n2)CC1 819419 JRARFAFEZVVYSZ-UHFFFAOYSA-N 448.592 4.951 0 40 IJAB CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(Br)cc1 988016 QEWKQCDWQTXQIU-UHFFFAOYSA-N 448.114 4.831 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)c1 1326131 FHTYEKDYHMVWAZ-GFCCVEGCSA-N 443.594 4.873 0 40 IJAB COc1ccc(Oc2coc3cc(OCC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1 2157694 NSYRISSXDKGXKD-UHFFFAOYSA-N 432.428 4.864 0 40 IJAB biogenic Cc1cc(Br)cc(C)c1NC(=O)NC1(C(F)(F)F)Oc2ccccc2O1 2725275 JMKXBAZTCFLYOT-UHFFFAOYSA-N 431.208 4.875 0 40 IJAB O=C(CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1)NCc1ccco1 2933064 BXYKTYCVVCKGGU-UHFFFAOYSA-N 438.940 4.897 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccc(Br)s1 3227676 OOGGFJBJUYKRAZ-UHFFFAOYSA-N 430.323 4.977 0 40 IJAB aggregator O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ncc(C(F)(F)F)cc1Cl 3270215 UCWDRZVVUSZPFZ-UHFFFAOYSA-N 426.700 4.568 0 40 IJAB CCOC(=O)c1sc2nc(CN3CCCCCC3)nc(N3CCCCCC3)c2c1C 6585102 NOZLOOSXODZAGU-UHFFFAOYSA-N 430.618 4.933 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)c1 9166295 FQBYAMXUCOARSM-UHFFFAOYSA-N 449.985 4.583 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)C1CCC1 9220391 USDDPSJTBVFNRJ-UHFFFAOYSA-N 447.988 4.870 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239632 DOYDBBGNGXANEV-WOJBJXKFSA-N 441.988 4.899 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3ccc4c(c3)OCCO4)[C@@H](c3ccco3)C2)cc1 9442377 DDSJGIUHYSOARP-HXUWFJFHSA-N 434.517 4.829 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCCc3cccs3)nnc2-c2ccccc2)cc1 9462396 BUKUWEHAAOIIMV-UHFFFAOYSA-N 434.590 4.755 0 40 IJAB COc1cccc(-c2nc(CSc3nnnn3-c3ccc(Cl)cc3)cs2)c1OC 9544766 AYFZCSKGJXVKNV-UHFFFAOYSA-N 445.957 4.749 0 40 IJAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O 9548453 CIYLDFSNFLOUNO-DEOSSOPVSA-N 436.895 4.622 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)NC1CCCC1 9612565 MZKPEKSSVCBUIT-ICFOKQHNSA-N 430.504 4.920 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CCC(c3ccccc3)=N2)n1-c1ccccc1 9777634 HMDMRUHNUCDKBY-UHFFFAOYSA-N 443.532 4.564 0 40 IJAB C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)N1CCc2ccccc21 9778871 BGYWGFFCWOMQDU-QGZVFWFLSA-N 446.601 4.990 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccccc3F)n2C2CC2)nc2ccc(Cl)cc12 9783345 WMWYVWXMQWCZSU-UHFFFAOYSA-N 427.892 4.601 0 40 IJAB Cc1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)n1Cc1ccccc1 9836647 GIENWKLLVLEPKR-OAHLLOKOSA-N 437.594 4.556 0 40 IJAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 10314436 BHSXNWBNMPSIHH-UHFFFAOYSA-N 442.924 4.503 0 40 IJAB CCN(CC)C(=O)Cn1cc(SCC(=O)N2CCCc3ccccc32)c2ccccc21 10457938 ZRTGVFOKJXAMPF-UHFFFAOYSA-N 435.593 4.581 0 40 IJAB CCCCOc1ccc(-c2nonc2NC(=O)COc2ccc(Br)cc2)cc1 11914167 IGGKTFZRHIMZDO-UHFFFAOYSA-N 446.301 4.696 0 40 IJAB COc1ccc2nc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)sc2c1 12140792 OQNFFHHAPTXDCG-UHFFFAOYSA-N 430.382 4.882 0 40 IJAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1cccc(NC(=O)c2cccs2)c1 12777557 PLSCCJWYUSLGCA-GOSISDBHSA-N 425.579 4.629 0 40 IJAB COC(=O)c1ccc(COc2ccc([C@@H]3C[C@H](c4ccccc4)Nc4ncnn43)cc2)cc1 13097409 MIOVSTFUOCAKEG-RPWUZVMVSA-N 440.503 4.790 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c1 14254927 NXTMCQLONGJAQS-UHFFFAOYSA-N 448.548 4.858 0 40 IJAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 14400680 FNNGYCWMVHNEEC-GOSISDBHSA-N 431.536 4.715 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1C 15936563 FXRZIOHJKQCGTA-UHFFFAOYSA-N 426.538 4.955 0 40 IJAB CSCC[C@H](NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1nc2ccccc2[nH]1 16645492 XRJRISUHKHKYQY-INIZCTEOSA-N 447.486 4.542 0 40 IJAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 16682518 GKDSFVFNVIXHNG-MRXNPFEDSA-N 444.862 4.975 0 40 IJAB Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3ccccc3)c2=S)cc1 16769141 JEBVSCIELBBMPT-UHFFFAOYSA-N 430.533 4.929 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 17095446 LUTQJJSDGCCRAK-RLNQZENFSA-N 427.522 4.586 0 40 IJAB CCOc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)c(C)o2)cc1OC 17315406 RHYNBCJETBCGPT-UHFFFAOYSA-N 437.521 4.597 0 40 IJAB COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CCN(CCc2ccccc2)CC1 19694176 JTBFUWXQOKLZSH-UHFFFAOYSA-N 446.595 4.649 0 40 IJAB Cc1ccccc1CN1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)C(=O)CC2 19703397 AADLGEULLQKFDD-XMMPIXPASA-N 441.579 4.695 0 40 IJAB CC(=O)Nc1ccc(CN2CCC[C@H]2c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)cc1 19703647 BQAKQUBXLPJSAC-DEOSSOPVSA-N 440.494 4.605 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccc4ncccc4c3)C2)ncc1C(=O)Nc1ccccc1 19765144 KRXZBRDFZXJETJ-JOCHJYFZSA-N 437.547 4.965 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)c1 20152671 UEFOLSMVBUDLSR-UHFFFAOYSA-N 427.309 4.607 0 40 IJAB CCOC(=O)c1c(NC(=O)C2=Cc3cc(OC)ccc3OC=C2)sc2c1CC[C@@H](C)C2 21797876 NGMMRIPLTIHLQW-CQSZACIVSA-N 439.533 4.986 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1 23331715 NDDMMCOOMHWEKE-UHFFFAOYSA-N 430.504 4.895 0 40 IJAB Cc1c(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)[nH]c2c1C(=O)CCC2 24401782 HBOYILKKZURODS-UHFFFAOYSA-N 438.531 4.967 0 40 IJAB Cc1ccc([C@@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N2CCOCC2)cc1 27991490 KCUOUOILPYGHTH-OAQYLSRUSA-N 426.944 4.815 0 40 IJAB CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2)c2cc(Cl)ccc21 32104741 NRMINCZIJKZWAZ-QHCPKHFHSA-N 438.890 4.945 0 40 IJAB Cc1cccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)nc12 35590014 NFEIFXATUZXXHF-GOSISDBHSA-N 442.544 4.586 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 35897930 UUHHEGJABMVQJV-GFOFROLCSA-N 445.924 4.625 0 40 IJAB CN(Cc1ccccc1NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)C1CCCCC1 40051508 BZTXSSKNYSMCSH-DEOSSOPVSA-N 435.568 4.821 0 40 IJAB CC(C)NC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccccc1 44086141 BRPUSKHSMXZCDK-UHFFFAOYSA-N 430.371 4.919 0 40 IJAB CCN(CC)[C@H](CNC(=O)Nc1ccccc1N1C[C@H](C)O[C@H](C)C1)c1ccsc1 48236630 SVUCECOKXTYINC-KGVIQGDOSA-N 430.618 4.566 0 40 IJAB O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OCc1ccc(C(F)(F)F)cc1 56949975 XQOVSLPSPKWWKG-UHFFFAOYSA-N 444.453 4.560 0 40 IJAB CCOC(=O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccc(C)cn2)cc1 67294305 FJVOHNMRLUCVCE-PNHLSOANSA-N 443.459 4.503 0 40 IJAB COc1ccc(-c2cccc(CN3CCC[C@H]([C@H](NC(C)=O)c4nccs4)C3)c2)cc1 72337761 RBYHDNJXBCXYID-UPVQGACJSA-N 435.593 4.908 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccc(F)c2)CC1 72345052 ZOAKEWLTZXWMFT-UHFFFAOYSA-N 436.552 4.765 0 40 IJAB CCn1c(CN2CCC[C@@H]2Cc2c(C(=O)NC)sc3ccccc23)nc2ccccc21 72370351 MJWOMNTXDYHIRQ-QGZVFWFLSA-N 432.593 4.838 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@@H](NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1 95405889 UFYYIVLOCRFPAZ-ZCYQVOJMSA-N 445.588 4.817 0 40 IJAB COc1ccccc1C(=O)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 100219431 ZPYGVQNLMLZNDB-IZAXUBKRSA-N 442.519 4.997 0 40 IJAB Cc1cccc(N(CCCC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 219618588 YULOTEDNBWJSHQ-IBGZPJMESA-N 430.614 4.716 0 40 IJAB CC(C)c1ccc(CCCNC(=O)COc2ccc(I)cc2)cc1 219836507 FJVLTNSZZRBZHE-UHFFFAOYSA-N 437.321 4.542 0 40 IJAB CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220705650 VYAIQNFSMMQORQ-SFHVURJKSA-N 445.368 4.575 0 40 IJAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1O 222578353 UMAQSFPYIIQMLX-GOPGUHFVSA-N 434.359 4.538 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 222625099 XVZZKRUVQFIYFW-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccccc2)c1C 223050490 VHEXLXPMNOODAA-BJKOFHAPSA-N 434.609 4.557 0 40 IJAB CCCC[C@@H](CC)CNC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779984 ZEORKIKXPGDQIT-WOJBJXKFSA-N 446.613 4.966 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 224018360 QGUOFIDWZKOLCB-KRWDZBQOSA-N 433.017 4.905 0 40 IJAB CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1 224559846 QJOOKHMQHFOVIW-UHFFFAOYSA-N 438.549 4.630 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1 224942335 BTSFWOKYJMXIET-HSZRJFAPSA-N 426.626 4.542 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 225072830 ZNRGZEXHSJMNLT-OAQYLSRUSA-N 433.017 4.907 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(Cl)cccc1Cl 225215169 ZKIUBIMHSXJNQH-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 225619268 DQVNCEFZUMNBBV-RUZDIDTESA-N 448.994 4.885 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 225712123 KTIGAYHHPQYMNA-SFHVURJKSA-N 445.401 4.571 0 40 IJAB C[C@H]1CCCCN1CCNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1 257229297 FXNWDTIDERCVJW-NRFANRHFSA-N 438.587 4.823 0 40 IJAB Cc1ncc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)cn1 257248444 JDSHXRUPRRXDAK-PZJWPPBQSA-N 441.959 4.610 0 40 IJAB Cc1cc(CN2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cs1 257340532 ZGPCSBSZTRGBSM-QFIPXVFZSA-N 439.629 4.510 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc(Br)c1O 260755970 CMDQWLLOPXQVTF-MORSLUCNSA-N 448.386 4.928 0 40 IJAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)ccc1OCc1ccc(Cl)cc1 409042552 YIIOAHHXTHPDFV-PDGQHHTCSA-N 430.957 4.737 0 40 IJAB O=C1N/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)N1c1cccc(Cl)c1 409070229 NNOPYHLQMUFTLP-LDADJPATSA-N 442.700 4.991 0 40 IJAB Cc1ccc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@@]2(O)C(F)(F)F)cc1C 409101885 XAWVSUGZYQLMCA-HZUJVAHNSA-N 426.479 4.594 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C)c(C)c3)[C@@](O)(C(F)(F)F)[C@H]2C1 409362260 UNRDDSJWSHTXGR-NRJQMVOHSA-N 440.506 4.984 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCc3ccccc3C2)ccc1Cl 409408487 CZXOAFYUPWJNNL-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB COc1ccc(-c2nc(-c3c[nH]c4ccc(OC)cc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547139242 QCDACDJBHLEPJA-UHFFFAOYSA-N 443.459 4.876 0 40 IJAB biogenic CCCCOc1ccc(S(=O)(=O)/C(=C/Nc2ccc(SC)cc2)C(=O)OCC)cc1 1775979090 ZLNJAZPBCRGGRC-LTGZKZEYSA-N 449.594 4.878 0 40 IJAB COc1cccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)c4cccs4)C[C@H]23)c1 1848351900 UMGNTYJGAGULTP-WXFUMESZSA-N 432.589 4.887 0 40 IJAB COCc1cccc(C(=O)N2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1 2037912687 UTQLKFPGPQZAHZ-XMMPIXPASA-N 431.960 4.539 0 40 IJAB COc1ccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C2CCCC2)cc1 879781 HHJZMFMFKBXXPL-UHFFFAOYSA-N 437.565 4.687 0 40 IJAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1C[C@H]1CCCO1 2440945 MASHGOOAGCBXJO-BFUOFWGJSA-N 448.277 4.963 0 40 IJAB O=C(N[C@@H](Cc1nc2ccccc2s1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2511775 FOEQAVDISWFCSU-NRFANRHFSA-N 444.512 4.831 0 40 IJAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Sc1nnc(C)s1 2617630 DLRNHCYYUVCKLQ-LLVKDONJSA-N 433.580 4.871 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)N1CCc2ccccc21 2624131 LGFJEWAWXJSIBF-UHFFFAOYSA-N 444.535 4.814 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 2650423 JKEFWAQUCZEQEF-HNNXBMFYSA-N 429.977 4.583 0 40 IJAB Cc1c(Cl)c(C(F)(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)C[C@@H](C)CC4 2789609 LUYCCKKNINWCRM-QMMMGPOBSA-N 440.882 4.689 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1 3263258 MPMSXIUXWZJVJS-UHFFFAOYSA-N 426.567 4.752 0 40 IJAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 8451435 VBSHYQKXYIZILX-JPRHTOOBSA-N 449.506 4.808 0 40 IJAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)c1 8810105 IWRNOIJJUQYDHY-UHFFFAOYSA-N 446.887 4.735 0 40 IJAB O=C(NCCSCc1ccccc1F)C1CCN(Cc2c(F)cccc2Cl)CC1 9062759 YADQVRVRZYLFPY-UHFFFAOYSA-N 438.971 4.880 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3Cl)C2=O)o1 9260767 UYEYPATYXUVPQG-YBFXNURJSA-N 436.851 4.700 0 40 IJAB CCc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 9412368 FGHTYIXVLJIJJO-IYBDPMFKSA-N 431.627 4.549 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 9449240 NWDZRTYFZRNZTK-HXUWFJFHSA-N 436.533 4.995 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)cc1 9569809 YYVIDKGPDZOZIH-UHFFFAOYSA-N 442.588 4.883 0 40 IJAB CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccc(Cl)cc1 9584124 HDBMRBOKAVDQEY-LJQANCHMSA-N 426.973 4.904 0 40 IJAB Cc1ccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc4c(cc32)OCCO4)cc1 9610747 ODLSSXLBUIYPKB-UHFFFAOYSA-N 439.511 4.977 0 40 IJAB CC(C)OCCCNC(=O)[C@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9850455 BHIDEVVUVCESQE-IEBWSBKVSA-N 443.009 4.622 0 40 IJAB O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1C[C@@H]1CCCO1 10145496 UEXAAPKUBJPTRD-INIZCTEOSA-N 431.355 4.630 0 40 IJAB O=C(CCn1cnc2sccc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 11328178 NXPHZFSIEUUBBA-UHFFFAOYSA-N 435.349 4.524 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3oc(C)nc3C)cc2N1 12160832 VYCBTNFDAGZQRX-VNQPRFMTSA-N 425.455 4.553 0 40 IJAB O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12622816 YXSWDKBKANUSDC-NWUWZPLHSA-N 440.927 4.980 0 40 IJAB CCc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1 12637320 FZYOGONFDZTSKL-HXUWFJFHSA-N 440.544 4.542 0 40 IJAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(c2cccc(Cl)c2)CC1 12802910 HBRAJCGSRJHFFN-UHFFFAOYSA-N 431.870 4.555 0 40 IJAB Cc1sc(NC(=O)CCN2C(=O)COc3ccccc32)nc1-c1ccc(Cl)cc1 12979308 YDDLGDGCJDLFQZ-UHFFFAOYSA-N 427.913 4.526 0 40 IJAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1CCC1=CCCCC1 13028889 RGJZJXBMCIOGPP-HHHXNRCGSA-N 445.563 4.572 0 40 IJAB C[C@@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13072406 CLOLMYNWIKLJLT-YPUOHESYSA-N 432.423 4.811 0 40 IJAB COC(=O)c1ccc(COc2ccc([C@H]3C[C@@H](c4ccccc4)Nc4ncnn43)cc2)cc1 13097408 MIOVSTFUOCAKEG-BJKOFHAPSA-N 440.503 4.790 0 40 IJAB COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(NCc2cccnc2)o1 13592561 YRORATWIDZPODV-BUHFOSPRSA-N 447.516 4.694 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)COc1cc(C)c(Br)c(C)c1 13683724 WBSPXSHHBFNGMP-UHFFFAOYSA-N 433.346 4.613 0 40 IJAB O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccccc1O 13773902 PCKSTGWZNXEVKY-FMIVXFBMSA-N 435.277 4.730 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2CC)cc1 13842231 OQWOGBPZKHLICJ-UHFFFAOYSA-N 430.961 4.824 0 40 IJAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1 16362618 BKGSCGDCSJNUFT-UHFFFAOYSA-N 431.883 4.734 0 40 IJAB CCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3CC(C)C)n2)cc1 16845782 FZLZHLPNIURMDU-UHFFFAOYSA-N 442.566 4.855 0 40 IJAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cncc(Br)c1 18157431 IBPWVOOHSFQOHF-UHFFFAOYSA-N 433.309 4.627 0 40 IJAB COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(C)c2)C1 19234968 BSULTUGJESCVLW-NVQXNPDNSA-N 429.564 4.782 0 40 IJAB Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](C(=O)O)c1ccccc1 20745599 CGENSCVQLYZXTD-OAHLLOKOSA-N 436.411 4.573 0 40 IJAB CCN(CC)[C@@H](CNC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccccc1 22752427 RFLJUEWXUMQSTK-NRFANRHFSA-N 437.613 4.506 0 40 IJAB CCCc1ccc(-c2csc(NC(=O)CSc3nncn3Cc3ccco3)n2)cc1 25593231 JPPXTJFEKQTIGL-UHFFFAOYSA-N 439.566 4.726 0 40 IJAB O=C(c1cccc2ccccc12)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 27740447 AKPUUTATSBHOJG-GOSISDBHSA-N 448.371 4.976 0 40 IJAB C[C@H](NC(=O)Nc1ccccc1)C(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 32721806 RLEXZKWYEBJHNW-RIZNVZOMSA-N 425.532 4.610 0 40 IJAB CCCc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1 33249420 WNTZSQCBLKPOOA-UHFFFAOYSA-N 440.540 4.785 0 40 IJAB C[C@H]1Cc2cc(-c3cc(CNC(=O)CSc4nc5ccccc5s4)no3)ccc2O1 38752152 WNFJVZGNTRAVBP-ZDUSSCGKSA-N 437.546 4.683 0 40 IJAB COc1cc(NC(=O)Cn2ccc3cc(OCc4ccccc4)ccc32)cc(OC)c1OC 40288003 STNKLCXGWZOXPR-UHFFFAOYSA-N 446.503 4.885 0 40 IJAB Cc1cccnc1Nc1nc(-c2sc(NC(=O)C[C@@H]3CCCCO3)nc2C)cs1 40556449 WSEWZTYGCDFMIE-AWEZNQCLSA-N 429.571 4.920 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1 46078592 XMWHPYIMYFULSH-UHFFFAOYSA-N 428.488 4.627 0 40 IJAB CCc1ccc([C@@H](NCC(=O)Nc2ccc(N3CCCC3=O)cc2)c2cccs2)cc1 57273668 SQFREBBSYVZQAQ-RUZDIDTESA-N 433.577 4.755 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@H](C)c2cccc(Cl)c2)cc1 57322919 WTLOEACESGKXIW-MRXNPFEDSA-N 437.927 4.890 0 40 IJAB c1ccc(COc2ccc(-c3noc(CN4CCC(N5CCCCC5)CC4)n3)cc2)cc1 57427751 DYRYYOIIXBYAPJ-UHFFFAOYSA-N 432.568 4.766 0 40 IJAB COc1cc(NC(=O)N[C@H](c2cccs2)C2CCCC2)c(C(=O)N(C)C)cc1OC 58017877 YLOIVXLGGWOGSO-FQEVSTJZSA-N 431.558 4.520 0 40 IJAB CCn1nc(C)c2nc(SCc3ccc(Cl)cc3)n(Cc3cccs3)c(=O)c21 64817574 JEEPKKWACHCEMH-UHFFFAOYSA-N 430.986 4.977 0 40 IJAB COc1cccc(-c2cc3c(N4CCN(c5cc(Cl)ccc5C)CC4)nccn3n2)c1 67284910 QCYXQQPQLDBPFX-UHFFFAOYSA-N 433.943 4.693 0 40 IJAB OCCN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=S)Nc1ccccc1 71195240 GNDHORDLKAEDOZ-UHFFFAOYSA-N 434.590 4.792 0 40 IJAB CN(CC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1)Cc1cccc(O)c1 72308184 JGQGZTHGYCSAAX-NRFANRHFSA-N 429.476 4.541 0 40 IJAB CC(C)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C(C)C)cc3)C2)cc1 72328315 DLPRTSRNXYHMHX-QHCPKHFHSA-N 442.625 4.651 0 40 IJAB O=C(c1cnc2ccccc2c1N1CCN(c2ccccc2Cl)CC1)N1CCCCC1 72328378 PXKKRCHIOBVWNZ-UHFFFAOYSA-N 434.971 4.841 0 40 IJAB C[C@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 101080114 FCVOJQGHGGDHIQ-FASAQXTFSA-N 442.309 4.594 0 40 IJAB O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 101240692 QWTGVZIUYAGKCK-ZIAGYGMSSA-N 429.303 4.675 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 222886913 UGQGNKSLYGBQHJ-CYBMUJFWSA-N 443.758 4.579 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223027806 ZJCUHHCGSQMHQV-IBGZPJMESA-N 442.625 4.818 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 223087332 PTKSXGVQJWAWID-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 223096430 XRKVUEIEDYOHOG-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 223653604 IGGBCTZARCIEIG-QFQXNSOFSA-N 446.566 4.923 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 224108088 QFIDEGJWYXPWTB-QGZVFWFLSA-N 429.026 4.707 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)c1 224541880 UVMMHTSHSPJJBS-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB Cc1ccc(C(=O)[C@@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 226408160 YUGKDERICMXFTB-NKFCYASASA-N 435.907 4.610 0 40 IJAB O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1cccc2ccccc12 257235929 HACKTNOVTDPUSH-VPUSJEBWSA-N 430.548 4.619 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3ncccc23)C1)C1(c2ccc(F)cc2)CCCC1 257250444 JMOKUBSZKAGEEV-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB Cc1cccc(Nc2cc(C)nc([C@@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)c2)n1 257277969 OAEDCJBTIZEMDX-DEOSSOPVSA-N 434.588 4.805 0 40 IJAB CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccccc1)CN(Cc1ccc(N3CCCC3=O)cc1)CCO2 257330836 XQFZLYIZSYTFOU-MYKRZTLLSA-N 448.607 4.818 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)cc1Cl 408592919 KUXUYSNCVORIMH-UHFFFAOYSA-N 437.949 4.557 0 40 IJAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)c3ccccc3C2=O)cc1 408652069 ODYIOIQOEINQSO-MRXNPFEDSA-N 446.890 4.573 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2cccc(C)c2)cc1 409063465 LIANTHOCUUJBJK-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB CC(=O)N1CCCCC[C@@H]1C1CCN(C(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)CC1 597042085 ZPEHSTWJDIZJQU-HFJWLAOPSA-N 435.612 4.936 0 40 IJAB COCC(=O)N1CCCCCCCCN(C(=O)c2cccc(F)c2)Cc2ccccc21 2037884859 BTSHKLWHXWQDRF-UHFFFAOYSA-N 426.532 4.802 0 40 IJAB COc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 629185 MFMXEJUGFRMYEP-HSZRJFAPSA-N 441.574 4.711 0 40 IJAB CN(c1ccccc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 667346 NMCJSVRSNXBMMJ-UHFFFAOYSA-N 430.913 4.780 0 40 IJAB Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)n1 941442 USSCHKMFLSPSAO-UHFFFAOYSA-N 449.399 4.634 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c1 1223762 AQUONXSYBCXIPJ-UHFFFAOYSA-N 430.533 4.738 0 40 IJAB CCOc1ccc2[nH]c(=O)c(-c3nc4ccccn4c3NCc3ccc(OC)cc3)cc2c1 1330349 WFFJFAQXNOOEDZ-UHFFFAOYSA-N 440.503 4.862 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)ccc12 2108061 GSMAEPNSZALJRE-UHFFFAOYSA-N 443.540 4.982 0 40 IJAB biogenic COc1ccc(-c2nc3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)cc1 2245933 PWJYSPKTMMGQIO-UHFFFAOYSA-N 440.503 4.915 0 40 IJAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccnc1 2619343 RQTYJAFEAWTCMG-FXAWDEMLSA-N 433.581 4.773 0 40 IJAB CN(C)c1ccc([C@H](CNC(=O)c2cccc(N(C)C)c2)c2c[nH]c3ccccc23)cc1 5688264 QGSLGUPTHNTOFI-DEOSSOPVSA-N 426.564 4.862 0 40 IJAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(F)c(F)c1 8605383 BXGAWXCNKVZUIR-UHFFFAOYSA-N 437.489 4.979 0 40 IJAB C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1 8722326 XAEPHGUQAHDLDA-SYKLMVBDSA-N 434.517 4.939 0 40 IJAB COCCn1c(SCc2nnc(-c3ccccc3Br)o2)nc2ccccc21 8826116 WVODKRNVHBQTJK-UHFFFAOYSA-N 445.342 4.788 0 40 IJAB Cc1cccc2cc([C@H]3CC(c4cccs4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 8830050 FOANBJOTFCVPGN-MRXNPFEDSA-N 427.913 4.801 0 40 IJAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)n2)cc1 8877828 WLLDHXBPVIWSMT-QXGIVVGOSA-N 440.565 4.638 0 40 IJAB COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CCC(C)C 8959257 RCZVKESWLZZSND-UHFFFAOYSA-N 440.540 4.754 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N(Cc1ccco1)Cc1cccs1 9170732 ZHGQOXXUNLCZGY-FQEVSTJZSA-N 430.957 4.978 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)Nc1cc(Cl)ccc1C)S2 9294992 AYZXOOAIBODGQD-RTBURBONSA-N 445.951 4.729 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1 9668158 JBBLAAHVALXXLO-DHZHZOJOSA-N 431.330 4.638 0 40 IJAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)cc1Cl 9708334 JJHFXSNZFFEGAH-HXUWFJFHSA-N 439.968 4.569 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O 9751580 HXGNONJRFZBLQM-UHFFFAOYSA-N 427.913 4.937 0 40 IJAB CCN1CCN(c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2Cl)CC1 9934694 YCRBBFATOVKURH-UHFFFAOYSA-N 436.383 4.770 0 40 IJAB Cc1ccc(-c2nc(NCc3cccs3)n(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9934888 ZIIFOOYZURUOFE-UHFFFAOYSA-N 444.969 4.818 0 40 IJAB CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 12441057 IUPQMXHZVXMQRF-UHFFFAOYSA-N 445.441 4.747 0 40 IJAB Cc1ccc(-c2nnc(SC[C@H](O)Cn3c4c(c5ccccc53)CCCC4)n2C)cc1 12462081 MKKCCKXAOUXRCF-LJQANCHMSA-N 432.593 4.777 0 40 IJAB Nc1c(Cl)cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1Cl 12532609 ZGFNHDXRTLKZGF-UHFFFAOYSA-N 436.320 4.629 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(C)c2)cc1 12636674 XNKDGNZDPMKQKJ-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2C)cc1 12637051 UHLSHNZNWCCVSG-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)cc1OC 12735803 FPIPXHSVRQWVSD-LLVKDONJSA-N 428.710 4.834 0 40 IJAB COc1ccc(C(=O)CCC(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1OC 12753841 HXTCWSALTFHPHH-QHCPKHFHSA-N 441.574 4.964 0 40 IJAB CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 13598897 SUHLUAXTVRBQLB-UHFFFAOYSA-N 442.585 4.867 0 40 IJAB CCOc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 13667795 UPYYUBCQVXKAJG-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB C[C@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1cccc(Cl)c1Cl 14086822 IEBVGZCPSCQCPR-LBPRGKRZSA-N 438.307 4.656 0 40 IJAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Cl)cc2Cc2ccccc2)C[C@H]1C(=O)O 14632529 IJNOJQBBMHZHRO-OALUTQOASA-N 431.916 4.772 0 40 IJAB in-vitro COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 17103055 REKWHURDLQQXGV-UHFFFAOYSA-N 439.309 4.891 0 40 IJAB Cc1cccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)s2)c1 17135511 BTLAKWYVWWTSBF-UHFFFAOYSA-N 427.957 4.686 0 40 IJAB C[C@H](c1nnc(-c2cccs2)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 17287716 ZIIVQORTLJMAPI-LLVKDONJSA-N 443.882 4.749 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)COc3ccccc3C(C)C)C1)N2 19127940 GYTNHMDENWGSQE-YZGWKJHDSA-N 446.542 4.623 0 40 IJAB CCN1CCN(C(=O)c2cc(C(C)C)no2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19527651 PHNNVBMNRMKJSL-QFIPXVFZSA-N 445.563 4.628 0 40 IJAB CCc1ncc(CN2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2cccc(C(F)(F)F)c2)cn1 19713837 VMTDHWGQZOPZCV-RTWAWAEBSA-N 446.517 4.604 0 40 IJAB COc1ccc(Cc2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)o2)cc1OC 19929174 ZCEFQTXXRDKZMA-UHFFFAOYSA-N 444.900 4.673 0 40 IJAB CCCc1nnc2sc(-c3cccc(NC(=O)c4cc(Cl)ccc4OC)c3)nn12 20609652 DMVBTTUZSFUDGL-UHFFFAOYSA-N 427.917 4.720 0 40 IJAB COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)cc1 20611304 XLCKJUQPFYZKSL-UHFFFAOYSA-N 430.508 4.878 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 22273904 LECQUAAQYCUZBL-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3nc(CN4CCCCC4)cs3)c12 22290651 FWZFGTOBZQGCQN-UHFFFAOYSA-N 439.566 4.954 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22427916 PDIWLPYXQMHXKX-XMMPIXPASA-N 436.577 4.766 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22427977 PRFUSQAISPRVNR-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 22532202 SNNAAFOYTCMNMT-UHFFFAOYSA-N 428.897 4.596 0 40 IJAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1 24102724 HFGAMTLGYCWQHG-UHFFFAOYSA-N 427.552 4.530 0 40 IJAB Cn1nc(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c2ccccc2c1=O 25301974 LXROIMRXBJYQSU-UHFFFAOYSA-N 437.858 4.557 0 40 IJAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1Cc1cccnc1 27061456 JGWDUXYOWFZLMU-DEOSSOPVSA-N 430.508 4.848 0 40 IJAB Cc1nc(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)n(C2CCCCC2)c1C 29448693 WUNPKDAJYUYOHL-UHFFFAOYSA-N 437.613 4.942 0 40 IJAB Cc1sc2nc(-c3cccnc3)nc(NCc3ccc(Cn4cncn4)cc3)c2c1C 32855852 ZJHZGBFLSANQSG-UHFFFAOYSA-N 427.537 4.622 0 40 IJAB COc1cc(/C=C/C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc2c1OCCO2 32900638 REVVPVIZGBAYJC-ZHACJKMWSA-N 445.475 4.762 0 40 IJAB CCn1cnnc1-c1ccccc1NC(=O)c1sc(COc2ccc(F)cc2)nc1C 32931922 RJGBXOFJQULZDP-UHFFFAOYSA-N 437.500 4.700 0 40 IJAB C[C@@H]1CCN(C(=O)c2ccc(CS(C)(=O)=O)cc2)c2cc(C(F)(F)F)ccc2S1 32933472 LAXFJMAKUHEBKY-CYBMUJFWSA-N 443.512 4.781 0 40 IJAB CCOc1ccc(CCn2c(=S)[nH]c(=O)c3c(C(F)F)cc(C)nc32)cc1OCC 36617314 PPBRKCAOJXBWTB-UHFFFAOYSA-N 435.496 4.740 0 40 IJAB O=C(Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O)Nc1ccc(F)cc1Cl 38486521 UOWSLVOUTDDTJV-UHFFFAOYSA-N 431.851 4.695 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1F)[C@@H]1Cc2ccccc2O1 40154981 QUIFINMMCYXHEL-SFTDATJTSA-N 426.285 4.798 0 40 IJAB O=C(CN1CCC(c2nnc(-c3ccco3)s2)CC1)Nc1cccc(Cl)c1Cl 49366569 CYJSKKGUTBCAPA-UHFFFAOYSA-N 437.352 4.923 0 40 IJAB CCOc1c(Br)cc(F)cc1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C 58102689 ASKHDLZGSLJJSI-UHFFFAOYSA-N 446.320 4.971 0 40 IJAB OCCN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=S)Nc1ccccc1 71195305 IPDCXZPNEZGVPD-UHFFFAOYSA-N 446.551 4.870 0 40 IJAB C[C@H]1CN(C(=O)C2(c3ccccc3)CCCC2)CC[C@H]1n1nc(-c2cccs2)ccc1=O 72335384 LUCONQBTXRPLFW-SIKLNZKXSA-N 447.604 4.893 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2cc(Nc3ccccn3)cc(C)n2)C1 72374977 OUEPVPCQXXLSFR-FQEVSTJZSA-N 446.551 4.631 0 40 IJAB O=C(Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(C(F)(F)F)nc1 84343973 MANYKWMNKMUYSO-UHFFFAOYSA-N 442.224 4.870 0 40 IJAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1Cc1nc(-c2cccnc2)no1 96356954 MZKGZBINJQQLBQ-UHFFFAOYSA-N 438.409 4.922 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cccc(Cl)c3)n2)cc1F 98211448 AIGGEIXAKJTTNR-UHFFFAOYSA-N 426.835 4.645 0 40 IJAB O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 105346714 ZMNBCJXBGZZQOX-ICLZECGLSA-N 444.531 4.645 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(F)c(Cl)c1 113626523 HRUOCXQRIUZTNZ-CALCHBBNSA-N 444.915 4.666 0 40 IJAB O=C(O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 113882409 QFCYHHJDIHXARH-UHFFFAOYSA-N 429.108 4.580 0 40 IJAB Cc1cc(C)cc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 113962766 OHLTZDHYKMGKLR-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB CCOC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1Cl 219686674 MSQHVUGPBJTZGC-NSHDSACASA-N 426.694 4.685 0 40 IJAB CC[C@H](C(=O)N1CCCc2ccccc21)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220688360 MOQUDIJZNFFZBI-QGZVFWFLSA-N 441.380 4.517 0 40 IJAB CCOc1c(Br)cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1OC 222574378 ISRIUYZCWOCMCQ-UYHISHBKSA-N 448.386 4.841 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C 223200521 SYSHIWCLTZGCNC-ZWKOTPCHSA-N 445.401 4.632 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccn1)c1ccccc1 223419277 UWYGEKJFHGBYFS-QHCPKHFHSA-N 435.955 4.777 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 223472022 UZASDRWVRWUYMZ-HXUWFJFHSA-N 442.625 4.819 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 223673198 GMWFWGYNYKWKPS-NRFANRHFSA-N 430.976 4.613 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(C)c1 223839786 IEKHHXQLQWLGIF-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 224078002 GALHOKLMUPXXSR-GOSISDBHSA-N 428.548 4.660 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1 224300420 MJZGPYFTTFJTSH-OAQYLSRUSA-N 433.017 4.907 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 224325377 WOODKRWFEZVWNR-QFIPXVFZSA-N 442.987 4.893 0 40 IJAB CN(Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 224409123 XCLTWJLRDKYRJH-UHFFFAOYSA-N 448.466 4.778 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 225161275 MVUUCWFAESDYAU-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB Cc1ccc(NC(=S)NCCSCc2cccc(Cl)c2)cc1N1CCCC1=O 225300846 MXQQBUILEQVHOS-UHFFFAOYSA-N 434.030 4.995 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 225407953 SOWVGLOIIISVRF-VQTJNVASSA-N 440.584 4.529 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)C 225631936 DMIWRMFCJNOXHH-INIZCTEOSA-N 437.367 4.623 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccccc3Cl)cc2)cc1 225984002 PDHGYNKUSARSSF-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB Cc1ccccc1CC(=O)NC[C@H]1CC[C@H](c2nc(N(C)C)ncc2-c2ccncc2)CC1 257218270 DCLXMIGPKKEUPT-AQYVVDRMSA-N 443.595 4.546 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4c(OC)cccc4OC)C3)c2)c1 257271697 MZKJFRKHQBUGJE-GOSISDBHSA-N 447.535 4.789 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccc(Cl)c2)CC1 257324520 WPBITWURRQXJKU-UHFFFAOYSA-N 433.983 4.973 0 40 IJAB CCCOc1c(Br)cc(C(=O)Nc2ccc(OC)cc2OC)cc1OCC 408559250 YTAGKVNYDVYMMB-UHFFFAOYSA-N 438.318 4.906 0 40 IJAB COc1cc(C(=O)Nc2c(C)cccc2Cl)cc(I)c1OC 408621126 NSWFWTDHFDTYPA-UHFFFAOYSA-N 431.657 4.523 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 408838602 GTMPYDMZXZYJSB-CIMKDXRFSA-N 429.428 4.642 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)Nc1ccc(F)c(Cl)c1 409221729 AGXPRVQGRGRJGX-REZTVBANSA-N 429.860 4.635 0 40 IJAB Cn1nccc1C1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1ccc(COCc2ccccc2)cc1 554937957 OSVHEPWPYYCNBS-QILAJZQNSA-N 444.579 4.757 0 40 IJAB COC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2[C@@H]1c1cccc(Br)c1 628950 PYPZXWVDLJAFHU-LJQANCHMSA-N 426.314 4.878 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C)c1C 870544 SUAWSBBJFNRTCO-UHFFFAOYSA-N 444.582 4.551 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)N[C@H](C)c3ccccc3)cc2c1 931544 MHXAUHUNULSSIU-QGZVFWFLSA-N 447.560 4.768 0 40 IJAB CC(=O)Oc1cc2c(cc1Cl)[C@]1(C[C@@H](c3ccccc3)O2)CC(C)(C)NC(=S)N1 1025540 KBGCHKOUMZJVDC-UGKGYDQZSA-N 430.957 4.631 0 40 IJAB O=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)Nc1ccc(F)cc1 1409789 DJPABDAIFGOTAO-RCCKNPSSSA-N 431.492 4.941 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 2240516 SNBAQLNQWUOHDA-UHFFFAOYSA-N 430.533 4.598 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)c1 2716595 CZLBDCNEKJCPJD-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccc(C)cc2)cc1 3286416 JNNUXVQGBDLPMT-UHFFFAOYSA-N 448.548 4.643 0 40 IJAB O=C1Nc2cc(Cl)ccc2N=C[C@@H]1NC(=O)[C@H](c1ccccc1)c1ccccc1Cl 5722859 MQLJQWXJBSGWQS-LEWJYISDSA-N 438.314 4.965 0 40 IJAB O=C(CSc1nnc(-c2n[nH]c3ccccc23)n1-c1ccccc1)Nc1ccccc1F 6017342 UMYDUDPZBVRNOM-UHFFFAOYSA-N 444.495 4.681 0 40 IJAB Cc1cc(C)c2c(NC(=O)CCC3CCCCC3)c(C(=O)N3CCOCC3)sc2n1 7780299 XHFPGJOEPBDGGG-UHFFFAOYSA-N 429.586 4.685 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)COc2ccc(NC(=O)c3ccccc3OC)cc2)cc1 8734644 UDKNRQKQRNAAMZ-GOSISDBHSA-N 432.520 4.766 0 40 IJAB Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3[C@H]2c2ccco2)cc1 8763769 OSIPTGSIYCIGGH-VAMGGRTRSA-N 442.393 4.658 0 40 IJAB COC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 9130704 UREYJXOSZLIMEX-QHCPKHFHSA-N 435.524 4.932 0 40 IJAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccccc4Cl)s3)CC2=O)cc1C 9199246 LZARPYFMBZAAJW-CQSZACIVSA-N 426.929 4.581 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cc(Cl)ccc1C)S2 9294976 OXUAGARAZZCIIP-WOJBJXKFSA-N 441.988 4.899 0 40 IJAB Cc1cccc(NC(=O)Nc2nc(CC(=O)NCCc3ccc(Cl)cc3)cs2)c1 9625666 BXUGURIQBRAVFB-UHFFFAOYSA-N 428.945 4.650 0 40 IJAB COc1ccccc1CCNC(=O)c1ccc(COc2cccc3c2OC(C)(C)C3)cc1 9659752 MXVDTVOIQYHCAD-UHFFFAOYSA-N 431.532 4.960 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1cccc(N(C)C)c1)oc1ccccc12 9664202 XAGYBJSJKNJSGM-HNNXBMFYSA-N 432.476 4.845 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(-n3cncn3)cc2)[C@@H](C)Cc2cccs2)cc1 9766218 PJUZBXYNWFLOOP-SFHVURJKSA-N 432.549 4.611 0 40 IJAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1 9780465 RCNSGRBMVDZBQX-UHFFFAOYSA-N 447.535 4.729 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)c3oc4ccccc4c3COc3ccccc3)cc2NC1=O 9791256 WTKKSRZPMFMSQK-HNNXBMFYSA-N 428.444 4.984 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2C)c2ccccc23)cc1C 9829909 HLUMIYZMTMUSKB-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB O=C(COc1ccc(Cl)cc1)N(CCCn1ccnc1)c1nc2c(F)cccc2s1 10579386 VRXQABFMHREXSJ-UHFFFAOYSA-N 444.919 4.788 0 40 IJAB CC(C)CC[C@@H](C)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 11385987 YUVHJKJIHWCKLZ-OAHLLOKOSA-N 447.988 4.724 0 40 IJAB CCOC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)cc1 12543978 JKNMWVPMTQVKCD-JOCHJYFZSA-N 431.492 4.555 0 40 IJAB CC(=O)c1cccc(OCC(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2cccs2)c1 12601432 KZNJKJCEQAPBAP-UHFFFAOYSA-N 445.544 4.841 0 40 IJAB CN(CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)Cc1ccccc1N1CCCC1 12617360 MJMSDZBCGIRUNN-UHFFFAOYSA-N 442.535 4.759 0 40 IJAB COc1c2c(cc3c1[C@@H]([C@@H]1c4ccccc4-c4ccc(C(C)=O)cc41)N(C)CC3)OCO2 12660622 LQTAEKCRFQHJPA-RPBOFIJWSA-N 427.500 4.968 0 40 IJAB biogenic C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C12CC3CC(CC(C3)C1)C2 13008477 QWPJAHYWAOKPJY-SIGOSDGXSA-N 430.539 4.538 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5C[C@H]4C)c(=O)c23)cc1C 13014063 QPPYHMWYOMUBKW-QGZVFWFLSA-N 429.545 4.720 0 40 IJAB Cc1ccc2c(c1)cc(CN(C(=S)Nc1ccc(F)cc1)C1CCCC1)c1nnnn12 13568270 ZKEWMJZZGWIKBP-UHFFFAOYSA-N 434.544 4.867 0 40 IJAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)c2ccco2)n(Cc2ccco2)c1C 13686627 RBVOLMOGGYXJRG-UHFFFAOYSA-N 442.468 4.563 0 40 IJAB COc1ccc(OCc2noc(CN3CCc4sccc4[C@H]3c3ccccc3)n2)cc1 14077002 JFWMNUOZGYONEA-XMMPIXPASA-N 433.533 4.866 0 40 IJAB CC[C@@H](c1nnc(SCc2nc(-c3ccsc3)no2)n1Cc1ccccc1)N(C)C 14200565 GXAYIBGVJYRBRP-KRWDZBQOSA-N 440.598 4.743 0 40 IJAB O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)C(Cl)(Cl)Cl 14273613 DWILLROMDZLSQW-UHFFFAOYSA-N 447.193 4.971 0 40 IJAB O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1cccc(Br)c1 17149852 WHNIRWCDTFCCJI-UHFFFAOYSA-N 425.282 4.887 0 40 IJAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(Nc3cccc(F)c3)s2)cc1OC 18466982 NATUCOBMOBJWNP-NSHDSACASA-N 434.518 4.557 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccc(C)cc2OC)C1 19133942 XOBOPRUVAIUUDP-NDEPHWFRSA-N 443.591 4.637 0 40 IJAB CC(C)n1cc(CN2C[C@@H](c3cccnc3)[C@@]3(CCCCC(=O)N3)C2)c2ccc(F)cc21 19454777 GSUKSLRSMRUDGM-JYFHCDHNSA-N 434.559 4.785 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1 19525693 CDNLJNSWGKEOPZ-HXUWFJFHSA-N 442.972 4.670 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1 19568709 XREYPBBYRDVUMT-HNNXBMFYSA-N 433.430 4.507 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H]1c1cc(CCOc2cccc(F)c2)[nH]n1 19703631 YATMJGDZTIENNH-XMMPIXPASA-N 432.499 4.558 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(OC(=O)c3ccc(Cl)cc3)sc2Cl)cc1 19958520 OVQCXUAKCMHRFQ-UHFFFAOYSA-N 428.318 4.810 0 40 IJAB Cc1cc(C)cc(C[C@H]2CC(=O)N(c3ccc4c(C(F)(F)F)cc(=O)oc4c3)C2=O)c1 20026305 ISCKYBUSMJHWOJ-HNNXBMFYSA-N 429.394 4.551 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)on2)sc(C(=O)CC)c1C 20572831 GFLDPANFOANLIR-UHFFFAOYSA-N 442.493 4.742 0 40 IJAB CC(C)N(C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccccc1 21135961 PYBYXBHGHSWKGR-UHFFFAOYSA-N 430.961 4.581 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)c1C 21936007 JHQAYUJBXREISM-JXFKEZNVSA-N 434.565 4.678 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2sccc2-n2cccc2)c1 23685719 MPCIHAZAOIFLCC-UHFFFAOYSA-N 437.546 4.616 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 24611269 RPFPMPWGHNFWGF-UHFFFAOYSA-N 428.598 4.518 0 40 IJAB COC(=O)c1occc1CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 24890184 ZIOLKBYZELUFPB-UHFFFAOYSA-N 444.871 4.850 0 40 IJAB C[C@H](OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 25499719 QPCJYJXYVSYJBT-KKSFZXQISA-N 442.909 4.620 0 40 IJAB CCc1ccc2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCCC3)cc(=O)c2c1 28288444 NMVBGNUCPZMPNP-NRFANRHFSA-N 438.955 4.966 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)oc2c1 32126658 BTFWGIKUUDTLIY-UHFFFAOYSA-N 438.896 4.720 0 40 IJAB CCc1cc2c(CN3CCN([C@H](C)c4nc5ccccc5s4)CC3)cc(=O)oc2cc1O 32759557 JELFTJCTKBIQNF-MRXNPFEDSA-N 449.576 4.550 0 40 IJAB O=C(COc1ccc(Nc2ccccc2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 32987970 SKCUFBBUEUIUQQ-HSZRJFAPSA-N 430.504 4.944 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1 33067777 CQOWESQAGDOLNB-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)c1ccccn1 35289663 ULCWZHUPUPPSFW-JOCHJYFZSA-N 447.585 4.905 0 40 IJAB O=C(NC[C@@H](O)c1ccccc1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCC2 36356872 AITDBXZSZYVUAR-RPBOFIJWSA-N 440.543 4.593 0 40 IJAB CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)C(c1ccccc1)c1ccccc1 39583901 SAHYPCGRDSVXHF-UHFFFAOYSA-N 434.845 4.769 0 40 IJAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)c1ccccc1SCc1cscn1 40135122 XRPYEMBSRCMTSJ-UHFFFAOYSA-N 433.558 4.898 0 40 IJAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc4cc[nH]c4c3)c3ccccc3C(=O)N2C)cc1 40288158 FKEIQBHFUIJSNU-RPWUZVMVSA-N 425.488 4.726 0 40 IJAB Cc1cc(F)ccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 57428385 FFMIDAPMANNSKH-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB CCCC[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2nc3ccccc3s2)CC1 57615691 CBWAZHVPYJMNSC-FQEVSTJZSA-N 439.633 4.842 0 40 IJAB CC(=O)Nc1cccc([C@@H](C)NC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1 58183143 KPPNMIXWAWSKAK-QGZVFWFLSA-N 446.592 4.623 0 40 IJAB COc1cccc(-c2csc3ncc(C(=O)Nc4cccc(Cl)c4C)c(=O)n23)c1 64787933 TYRVBBYHWCAJBQ-UHFFFAOYSA-N 425.897 4.646 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccco1 67335260 HABPUJQMBVPLES-UHFFFAOYSA-N 445.953 4.792 0 40 IJAB Brc1ccc(CN2CCN(c3ncnc4c3oc3ccccc34)CC2)s1 69447855 JJSCGOINBPYDCE-UHFFFAOYSA-N 429.343 4.522 0 40 IJAB Cc1nc([C@@H]2CCCN2Cc2ccc(O)cc2)nc2c1CCC(=O)N2CC1CCCCC1 72378163 SBMARNSEKXOQKN-QHCPKHFHSA-N 434.584 4.687 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C[C@H](C)c2ccccc2)C1 72388983 ZUUYYBLBKRDYCG-DWACAAAGSA-N 427.592 4.923 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(CSC2=NCCS2)CC1 90608319 VTWVAUKDHAGVOX-UHFFFAOYSA-N 436.002 4.992 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(c1cccs1)[C@H]1C(=O)N(c2ccccc2)N=C1C 100950206 UXCGAGZJPBITCA-VXKWHMMOSA-N 442.544 4.910 0 40 IJAB C[C@@H](NC(=O)CSc1ccccc1C(=O)NCc1cccs1)[C@H]1C[C@H]2CC[C@H]1C2 102422000 NKWVOXKKYKIWCH-NHAYFPRASA-N 428.623 4.711 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl 138519727 HPSFSFWXCXOOFL-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@@H]2C(=O)N1c1ccccc1 169683011 GNQZNWLVJIDMTL-ACRUOGEOSA-N 449.304 4.500 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 220440681 UCHDFXRRTQRVEC-CABCVRRESA-N 443.396 4.642 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691279 HUIAATMJXMQSMD-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CC[C@H](C(=O)NCCC1=CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220703082 YRROCESKLNGWLO-GOSISDBHSA-N 433.401 4.545 0 40 IJAB O=C(c1cc(-c2cccs2)on1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220929654 XWZBMAXODQVXDK-CYBMUJFWSA-N 426.523 4.610 0 40 IJAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 222990982 XACSTZVQCKKPAB-FCHUYYIVSA-N 435.549 4.901 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 223138203 SASUMMYAGMDAIJ-RTBURBONSA-N 428.548 4.660 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223904871 YZNPVHYRKRLENS-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224150205 XXOGSEFPUWTRJP-QGZVFWFLSA-N 445.401 4.632 0 40 IJAB CC[C@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc(F)cc1)S(C)(=O)=O 224310204 AIKADLNDIGDNOO-HXUWFJFHSA-N 440.496 4.908 0 40 IJAB CN(c1ccc(Cl)c(C(=O)NCCC2=CCCCC2)c1)S(=O)(=O)c1ccccc1 224333215 COJITTDYVJGWLT-UHFFFAOYSA-N 432.973 4.785 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 224350749 IAAKPOXIPXIQSG-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB Cc1cc(C(=O)NCc2ccccc2F)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224498012 PHJGGVKEKGYLBY-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 224552928 NIQJBDMMQVDVOR-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)c1 224700763 ZNVKBPBBWGCUTP-LJQANCHMSA-N 442.600 4.843 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)N1CCC(c2cncc(Nc3cccc(C)n3)n2)CC1 257240333 HTASITYPYZBCLH-OAQYLSRUSA-N 449.530 4.626 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)s1 257241808 HZRDEFVOYVOEDT-QGZVFWFLSA-N 429.973 4.941 0 40 IJAB Cc1nc2cc([C@H]3CCCN3CC3CCCCC3)nn2c(C)c1CCC(=O)NC(C)C 257281614 OQDCCLDXGAWFJK-HSZRJFAPSA-N 425.621 4.521 0 40 IJAB O=C(NCCc1ccncc1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 257333502 YBUZRGGTIPIGRI-UHFFFAOYSA-N 436.502 4.725 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(Cl)c2)cc1OC 408564213 SYGVYPYNRTXPLI-UHFFFAOYSA-N 438.911 4.582 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)cc2)cc1C 408582555 DDXINVRHVBMLPO-UHFFFAOYSA-N 444.597 4.712 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)N1CCCC1 408587519 DJOBGBRSMUAAPN-UHFFFAOYSA-N 447.866 4.787 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2c(Cl)cccc2Cl)CC1 409023330 JZFSHNPTADLMNS-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)c1ccccc1 409226166 SNIPYJAFZFTDGO-NDENLUEZSA-N 433.441 4.564 0 40 IJAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CC[C@]4(CCc5ccccc5O4)C3)c12 578494752 MCWASHKEWCDOIU-HHHXNRCGSA-N 438.531 4.554 0 40 IJAB CC[C@H](NC(=O)Cc1sc(-c2cccs2)nc1-c1ccccc1)[C@H](O)C(F)(F)F 1137930768 BKQSWNXDTPNOSA-UGSOOPFHSA-N 440.512 4.899 0 40 IJAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccc2c(c1)OCCO2 904230 VIHZZUPYLTVWDD-UHFFFAOYSA-N 435.530 4.860 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)c(C)c1 2717856 PFHVGGKTKFVVPG-UHFFFAOYSA-N 439.928 4.522 0 40 IJAB Cc1c(C(N)=O)sc(NC(=O)c2sc3ccccc3c2Cl)c1C(=O)OC(C)C 2763859 NCYBRBWURMZHFJ-UHFFFAOYSA-N 436.942 4.841 0 40 IJAB O=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)c1ccc2ccccc2c1 2776626 FAGQDSYNVCPUEK-UHFFFAOYSA-N 433.320 4.587 0 40 IJAB O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)Nc1ccccc1F 2969425 SDRVUMGPMKZUDL-UHFFFAOYSA-N 429.480 4.814 0 40 IJAB COc1cccc(Nc2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)s2)c1 3439295 GNUCPTJZZYLGMM-GOSISDBHSA-N 426.567 4.576 0 40 IJAB CCCCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(OCCCC)cc3)CC2)cc1 8440392 UCBXEZNNOVBBIB-UHFFFAOYSA-N 438.568 4.643 0 40 IJAB CC(C)(C)c1ccc(-c2nc(SCCCOc3ccccc3)n3[nH]c(=O)cc3n2)cc1 8831165 MCXGXJXLWXJVLF-UHFFFAOYSA-N 434.565 4.943 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NCC4(CC(=O)O)CCCCC4)c(C)c3cc12 8878646 MHFUZUWVKIAZEV-UHFFFAOYSA-N 439.508 4.548 0 40 IJAB biogenic CC(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9190498 TWPWVKFVWHJIPD-CGIBVWHJSA-N 431.985 4.693 0 40 IJAB COc1cccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)c1 9366806 AGGXTSKHYXMXOV-UHFFFAOYSA-N 436.356 4.854 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9468375 VVHZPIHRAZXPNR-GOSISDBHSA-N 441.988 4.866 0 40 IJAB CCOCCCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1 9647212 UZHJSZBWFOANNX-QGZVFWFLSA-N 449.580 4.920 0 40 IJAB Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21 9708327 ZBJMAVXYEUVHCC-HXUWFJFHSA-N 439.968 4.569 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccccc1OC 10233167 PCTLDJGQWFMYHR-XMMPIXPASA-N 448.563 4.696 0 40 IJAB COc1ccc(NC2=C(C(=O)Nc3ccccc3)S(=O)(=O)c3ccccc32)cc1Cl 10824023 NVSUPLFOOQVWEC-UHFFFAOYSA-N 440.908 4.555 0 40 IJAB COc1ccc(OC)c(CC(=O)N2CCC[C@@H](c3cc4c(C)c(OC)ccc4cn3)C2)c1 12187879 RSOAKFAHUZGIMC-LJQANCHMSA-N 434.536 4.518 0 40 IJAB C[C@H]1C[C@H]1C(=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12546175 XEILDONCPIMFTI-DOTOQJQBSA-N 447.988 4.726 0 40 IJAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(C2CCCCC2)cc1 12623267 BKHYCJCAYRFLCF-HSZRJFAPSA-N 429.520 4.561 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C)Cc3cccc(Cl)c3)c(=O)c12 12766244 UINJGSPQHPVNNM-UHFFFAOYSA-N 437.952 4.745 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccnn2C2CCCC2)[C@H]1c1ccc(OC)cc1 13112982 KEFWOKCAQOPUPN-XUZZJYLKSA-N 438.572 4.725 0 40 IJAB CCC[C@@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(N)=O)C1 13322547 WETYXUACUBQISL-SSDOTTSWSA-N 432.414 4.700 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714993 TVKOMHXHRPJSQU-INIZCTEOSA-N 435.760 4.830 0 40 IJAB CCOc1ccc(Oc2ccc(N[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)cc2)cc1 15476144 VITLKMHNLWDNKX-KRWDZBQOSA-N 431.492 4.663 0 40 IJAB O=c1oc2ccccc2c(O)c1[C@H]1c2ccc(O)cc2Oc2c1c(=O)oc1ccccc21 15952310 AFUYGYGEPFCEIX-LJQANCHMSA-N 426.380 4.597 0 40 IJAB O=C(O)c1cc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)ccc1Cl 16385575 IOGKQKDWPIDVFQ-UHFFFAOYSA-N 434.323 4.917 0 40 IJAB CCOC(=O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1 16687886 VQKWWNXTKJOBKQ-UHFFFAOYSA-N 427.932 4.742 0 40 IJAB Cc1ccccc1C(=O)N[C@@H](c1ccccn1)C1CCN(Cc2cnc(C(C)C)nc2)CC1 19236887 MBDWEEQMJCWDRS-RUZDIDTESA-N 443.595 4.687 0 40 IJAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC(C)(C)C)C1 19447256 MLINPAHUKAUXDY-HHHXNRCGSA-N 435.612 4.718 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2cccc(F)c2)C1 19580113 WWMUSUQCIOUVDR-VWLOTQADSA-N 436.552 4.717 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2cccc(OC)c2)C1 19591197 VTBXOYKMHOQULN-SANMLTNESA-N 448.588 4.635 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(=O)N(C)C)CCN(Cc2ccccn2)CC1 19700047 PJASPKVCTHEWGE-UHFFFAOYSA-N 427.592 4.970 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(C)c(C)c2)cc1 20059169 KJXPFHATXWMLCR-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1ccc(Cl)cc1F 22407449 NFGOMANJQDIVBH-UHFFFAOYSA-N 436.867 4.600 0 40 IJAB COc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccccc4OC)oc3C)n2)cc1 23126200 RRGSVNZFGWDAKS-UHFFFAOYSA-N 435.505 4.710 0 40 IJAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CC[C@H]2CCCC[C@@H]2C1 24989340 GJWNZHCJSYEVBX-DHIUTWEWSA-N 443.591 4.611 0 40 IJAB O=C(CSc1nnnn1C1CCCCC1)N1CCc2sccc2[C@H]1c1cccs1 29526795 NASJPSCLPUWSTO-IBGZPJMESA-N 445.639 4.568 0 40 IJAB CC(C)c1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3Cc1ccc(Cl)cc1)C(=O)N2C 32089781 NTERWJNXNZRPNQ-DEOSSOPVSA-N 434.927 4.962 0 40 IJAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c(C)c1 32126285 GVAGYVVXURVFKD-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB O=C1CCc2cc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2N1 32902024 DEWVQRWWFXOPNK-UHFFFAOYSA-N 447.457 4.598 0 40 IJAB COc1cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc(OC)c1OC 36705385 FNMRWVCMEKDQBP-UHFFFAOYSA-N 449.463 4.739 0 40 IJAB CCc1cc2c(CSc3nnc(-c4ccccc4OC)n3CC)cc(=O)oc2cc1O 36819092 YEYIXUJOFOWYBO-UHFFFAOYSA-N 437.521 4.640 0 40 IJAB COc1ccc(-c2nc(CC(=O)Nc3nnc(CCc4ccccc4)s3)cs2)cc1 44891655 FTAGWGMXSKVOLE-UHFFFAOYSA-N 436.562 4.637 0 40 IJAB COCCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)Cc1nnc(-c2cccs2)o1 57293358 OHMZCMCFJVAUHF-UHFFFAOYSA-N 448.548 4.699 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)cc1 57487455 ULJGLNIHIUPKPN-UHFFFAOYSA-N 449.557 4.689 0 40 IJAB Cc1cc(=O)c(C(=O)Nc2ccc(OC3CCCC3)c(Cl)c2)nn1-c1ccccc1F 72021568 HIRPNBUWCUEVGW-UHFFFAOYSA-N 441.890 4.907 0 40 IJAB O=C(C1CCCCC1)N1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72371259 REHIJQBBNRZOLY-QGZVFWFLSA-N 435.490 4.946 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CC(=O)N2CC1CCCCC1 72371840 WZUUORXFZWCDIB-QFIPXVFZSA-N 438.616 4.888 0 40 IJAB O=C(N1CCC(CO)CC1)N(Cc1ccc(Br)cc1)c1ccc(F)cc1F 84398161 QJLSFSCBEWQLSR-UHFFFAOYSA-N 439.300 4.558 0 40 IJAB c1csc(-c2csc3nc(CN4CCOCC4)nc(Sc4ccncc4)c23)c1 89800062 QNLZTSYXAWQKKV-UHFFFAOYSA-N 426.592 4.798 0 40 IJAB CC(C)CNC(=O)C[C@@H]1CC2(CCN(C(=O)C3CCCCC3)CC2)Oc2ccccc21 96243365 UQOWVGTWIYHSCD-OAQYLSRUSA-N 426.601 4.657 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 101099250 SMQPALBQOAGWGP-HJOGWXRNSA-N 428.488 4.527 0 40 IJAB CCN1/C(=C\C(=O)NS(=O)(=O)c2ccc(C)cc2)C(C)(C)c2ccc3ccccc3c21 103493649 NADAVYJJJUEDEK-JWGURIENSA-N 434.561 4.655 0 40 IJAB CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220700838 KMJBUYNNIYVUHO-SFHVURJKSA-N 445.368 4.575 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 222415156 IROKTRATISMWHM-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 223027867 ZJCUHHCGSQMHQV-LJQANCHMSA-N 442.625 4.818 0 40 IJAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 223262933 UDGBTSORLGULBA-FGZHOGPDSA-N 438.622 4.668 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 223560487 FGYTXNZHSMCEAN-IBGZPJMESA-N 430.548 4.753 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 223676018 ULGJVYJUCMQEMR-HSZRJFAPSA-N 440.653 4.993 0 40 IJAB O=C(NCCSc1ccccc1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224029447 OXVGXSVYDXMGAW-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB O=C(NCCc1ccccc1)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224065207 JBJCONURPSCEOH-UHFFFAOYSA-N 449.359 4.767 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C)c(C)c1 224269168 JNYFMJHUDSMURW-VWLOTQADSA-N 436.596 4.857 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3ccc(C(C)C)cc3)c2)cc1 224502045 ZHGNNSNJPLQAQV-UHFFFAOYSA-N 436.577 4.874 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 224740104 NNOPSZAFWIFLHV-QFIPXVFZSA-N 430.589 4.806 0 40 IJAB O=C(Nc1c(-c2ccc(F)cc2)nc2ccccn12)c1cc(OCc2ccccc2)ncn1 225534808 SNAQSIYWJLLLIH-UHFFFAOYSA-N 439.450 4.762 0 40 IJAB CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(=O)OC 225778474 XTPZDYVFPOCNPH-UHFFFAOYSA-N 431.916 4.602 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCN3Cc3sccc3C)nn2c1C 257208748 BNMCOWRVSWMBRG-NRFANRHFSA-N 439.629 4.512 0 40 IJAB CC(C)[C@@H]1C[C@@]2(CCCN(Cc3ccc4c(c3)n(C)c(=O)n4C)C2)CO[C@H]1c1ccccc1 257219777 DICIHLGYSGKFOQ-PAUTXSKSSA-N 447.623 4.893 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCCN(C(=O)CCCc4cn[nH]c4)[C@H]3C[C@@H]21 257265636 LZQOMEIEAXDPTP-QQURRQIPSA-N 443.975 4.694 0 40 IJAB Cc1cccc(CC(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(N)=O)CC2)c1 257311576 UKDNTMFYBJWMBB-UHFFFAOYSA-N 426.560 4.541 0 40 IJAB CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1cc(Cl)ccc1OC 408637672 MTMWPNWGNCUEGS-UHFFFAOYSA-N 427.917 4.969 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408656426 MHWMSNVALZFQLK-QPAOKJHLSA-N 425.912 4.675 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408686543 RUEGXXAVLFIVPX-IAGOWNOFSA-N 431.319 4.726 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 409220128 YLHUPCBFXOZDNR-MOSHPQCFSA-N 443.496 4.784 0 40 IJAB Cc1ccc2nccc(N3CCC[C@H](c4ccc(-c5noc(C(F)(F)F)n5)cn4)C3)c2n1 585266582 IAEYEVCTGWDZFQ-HNNXBMFYSA-N 440.429 4.786 0 40 IJAB CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@H]2CC(=O)N(C(C)(C)C)C2)c(C(C)C)c1 1561770804 OGKANFNSLOTALC-GOSISDBHSA-N 436.662 4.982 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327435 HDOCPANZJQKYTE-UHFFFAOYSA-N 448.910 4.819 0 40 IJAB CCc1cccc(-n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)c1 2405659 NXCGRYISIYJVQA-UHFFFAOYSA-N 442.544 4.860 0 40 IJAB CCc1cccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1 2427847 QRHLLXJNFKGLAS-UHFFFAOYSA-N 428.517 4.551 0 40 IJAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c(C)c1 2632245 LGJLHSIHOOJRBT-UHFFFAOYSA-N 428.598 4.577 0 40 IJAB Cc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCCC4=O)ncnc32)cc1 2714397 KVKALDQYVOMJRL-UHFFFAOYSA-N 425.536 4.820 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)c1 4089822 UBOVGXYBRHZQNM-UHFFFAOYSA-N 432.505 4.805 0 40 IJAB CC(C)(C)C(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 8673674 JZKHXOKXJAMZCZ-UHFFFAOYSA-N 425.579 4.962 0 40 IJAB Cc1ccn2cc(-c3ccc(NC(=O)c4nn(C(C)C)c(=O)c5ccccc45)cc3)nc2c1 8720024 VGLCWDHFJIDRGZ-UHFFFAOYSA-N 437.503 4.853 0 40 IJAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2C)CC1=O 8828146 HLBAQZZFKPLVCV-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB COCCCn1c(C)c(C)c(S(=O)(=O)c2cccc(Cl)c2)c1NC(=O)CC(C)C 8836347 YTJFPEBAIFMMST-UHFFFAOYSA-N 440.993 4.612 0 40 IJAB COc1ccc(-c2nsc(SCC(=O)Nc3ccc(Br)cc3)n2)cc1 9404038 LGTNWSAUEPBGOP-UHFFFAOYSA-N 436.356 4.707 0 40 IJAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 9461672 UCFCUCJWINGXBS-MUUNZHRXSA-N 449.510 4.913 0 40 IJAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Oc2ccccc2Cl)cc1 9764368 UBGKCIQZKJCPBT-UHFFFAOYSA-N 437.912 4.839 0 40 IJAB C[C@@H](Sc1nncn1-c1ccccc1F)C(=O)NC(c1ccccc1)c1ccccc1 9794893 NBYNSXIOTHPAON-QGZVFWFLSA-N 432.524 4.793 0 40 IJAB O=C(Oc1coc(CSc2ncccn2)cc1=O)C1c2ccccc2Oc2ccccc21 9829316 MLORVFDWVMXQEP-UHFFFAOYSA-N 444.468 4.565 0 40 IJAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1 9855886 AYSUZUADXMWLNF-UHFFFAOYSA-N 428.463 4.573 0 40 IJAB Cc1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1C 10336095 NMFMKTGKENNEPJ-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@H](O)COc1c(Cl)cccc1Cl 12754228 UGTYPNCCILWRIJ-AWEZNQCLSA-N 447.343 4.872 0 40 IJAB CC(C)N(C(=O)Cn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nc2ccccc21)C(C)C 13082941 LVAWKXYUGHXIEY-RTBURBONSA-N 444.645 4.563 0 40 IJAB C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 13849572 RPKMIJXPSPQDGL-GFCCVEGCSA-N 437.352 4.993 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCCCC1 13855781 CDFGKRKXPHUAMP-UHFFFAOYSA-N 440.487 4.831 0 40 IJAB Cn1c(SCC(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)nnc1-c1ccccc1F 14201743 CMZNXKXDHJRABX-LJQANCHMSA-N 430.936 4.634 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 14368432 ZYYCHKWXJVNIJN-UHFFFAOYSA-N 430.577 4.568 0 40 IJAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccc(Cl)cc1 15882231 BPDZDXJBEAECKZ-UHFFFAOYSA-N 428.945 4.588 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C 16035478 LVLYSEFDFDAHTR-APWZRJJASA-N 437.569 4.831 0 40 IJAB O=C(CN(Cc1ccco1)C(=O)Cc1coc2cc3c(cc12)CCC3)Nc1ccccc1 16182862 VTYGFOMBNGYALJ-UHFFFAOYSA-N 428.488 4.725 0 40 IJAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1 18152332 WETDZGATNOLJMJ-VSKRKVRLSA-N 434.492 4.599 0 40 IJAB CC(C)N1CCc2c(O)nc([C@H]3CCCN3C(=O)[C@H](c3ccccc3)C3CCCC3)nc2C1 19448379 QLOBMSMQOHMTDO-DNQXCXABSA-N 448.611 4.586 0 40 IJAB CNc1ncc(CN2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)cn1 19452115 MTXJGVROQDNRBK-AWEZNQCLSA-N 434.466 4.576 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)CC[C@H]2CCCO2)C1 19579042 KAOSRDGTVZRJKC-LEAFIULHSA-N 448.607 4.552 0 40 IJAB CNC(=O)c1ccc(-c2ccc([C@@H]3CCCN3C(=O)c3oc4ccccc4c3C)nc2)cn1 19688869 QIQKHZOEPFJDGH-QFIPXVFZSA-N 440.503 4.535 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)N(C)C)CCN(C(=O)c3ccccn3)CC2)c1 19700396 HUUQUJWZQAQRII-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)c(C)c2cc1C 19902006 VZAVYMXMPFLFLJ-NRFANRHFSA-N 426.944 4.815 0 40 IJAB CCCc1nnc2sc(-c3cccc(NC(=O)c4cccc(Br)c4)c3)nn12 20609627 SYLWRVXKNOXGLB-UHFFFAOYSA-N 442.342 4.820 0 40 IJAB CCCCOc1ccc(C(=O)NOCC(=O)Nc2c(C)cccc2C(C)C)cc1OC 20918037 TUIVQTAZXOOSSM-UHFFFAOYSA-N 428.529 4.606 0 40 IJAB Cc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C4CC4)sc3n2)c1 20983104 KAOPARCNECVKHR-UHFFFAOYSA-N 448.573 4.881 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccccc2)cc1 22315517 QQGJMWCNYFZKAH-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2SCc2cscn2)cc1 22524690 GOLQLJBHWJRHNH-HNNXBMFYSA-N 440.546 4.822 0 40 IJAB O=C(Cc1csc(-c2ccco2)n1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 24578535 OSGPUMYHCIZDGU-OAHLLOKOSA-N 425.535 4.768 0 40 IJAB CCCCOc1ccc(-c2nc3s/c(=C\c4cccc5ccccc45)c(=O)n3n2)cc1 26841827 CEJZURHVLLMKHF-JWGURIENSA-N 427.529 4.698 0 40 IJAB CC(=O)N(c1nc(Cn2cnc3ccccc3c2=O)cs1)c1c(C)cc(C)cc1Cl 31681340 JJDDCWFFXKEENZ-UHFFFAOYSA-N 438.940 4.856 0 40 IJAB CC(C)(C)c1ccc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 33325439 BJGKCFXGIFJNBE-QGZVFWFLSA-N 443.594 4.521 0 40 IJAB COc1cc(C(=O)Nc2cccc(Cl)c2C)cc(I)c1OC 33415911 DSRQOXUSUYAVFD-UHFFFAOYSA-N 431.657 4.523 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 36623436 USNXXRJRUWCLFS-INIZCTEOSA-N 434.989 4.568 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 38756388 SCYSXKIQGCZSIH-KRWDZBQOSA-N 426.991 4.635 0 40 IJAB O=C(c1ccccc1)C1CCN(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)CC1 40079865 BYOCDXMSXRSAHK-SDNWHVSQSA-N 426.516 4.795 0 40 IJAB O=C(c1ccc(C2SCCS2)cc1)N1CCN(CCSc2ccccc2)CC1 40139420 WRWFYBIJBXWBAK-UHFFFAOYSA-N 430.664 4.715 0 40 IJAB COc1cccc(-c2nc(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)cs2)c1OC 40151754 NJGVGECNJHTHTM-UHFFFAOYSA-N 448.548 4.723 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 51357551 XBPOJKCFGPRSQJ-UHFFFAOYSA-N 447.535 4.932 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc3[nH]ccc3c1)C(=O)OC2 62001705 LMQJCZHJPUYCCT-LNKIKWGQSA-N 434.492 4.769 0 40 IJAB biogenic COc1ccc(CCC(=O)N(C)c2ccccc2C(=O)N(C)CCc2ccccc2)cc1F 72275304 SASSWYJOAHPOCN-UHFFFAOYSA-N 448.538 4.745 0 40 IJAB Cc1ncsc1C(=O)N1CCCC[C@@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 72377139 AOVISLPMOVXIQA-MRXNPFEDSA-N 447.486 4.877 0 40 IJAB COc1ccc(CN2CCC[C@H](c3nnc(-c4ccc(C)s4)o3)C2)c(OC)c1OC 72390108 XESUEOQOCCTMCM-INIZCTEOSA-N 429.542 4.512 0 40 IJAB O=C(Nc1nc2c(s1)CCCC2)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1 77099931 SRKZOAVPHUFOCH-UHFFFAOYSA-N 433.581 4.523 0 40 IJAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 106314843 LHIGHOUIPLZTDN-UHFFFAOYSA-N 448.544 4.767 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1cccc(Cl)c1 113626858 PPBCNRTUGHUKKK-OALUTQOASA-N 426.925 4.526 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 137696237 HBYJJLPYQCXVET-LJQANCHMSA-N 438.549 4.889 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2cccc(Cl)c2)cc1 165390511 DUNHWOQKXJVVJX-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220437207 QILQTWPAFYDPRQ-CABCVRRESA-N 443.396 4.642 0 40 IJAB C[C@H](C(=O)NCc1ccco1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222847425 YBHBZHHOJSDAHZ-MRXNPFEDSA-N 445.346 4.863 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223040111 SMTOPMSWKNAJNY-QFIPXVFZSA-N 449.016 4.561 0 40 IJAB CCOc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1NC(=O)c1cccc(Cl)c1 223261064 WGYLCTKFOWMCGK-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 223549473 OXXKNNUDJXRDGD-OAQYLSRUSA-N 426.626 4.686 0 40 IJAB CCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223814360 YUSUDMZJCUKFPV-LAUBAEHRSA-N 445.401 4.714 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224385430 WSFJFIVAHRLPDK-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224535776 MJOCIJROCTXRAG-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 224591175 NLDFQDJDKGVFJV-IRXDYDNUSA-N 432.368 4.788 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)c1 224651446 RINRUKAPSMFUQA-UHFFFAOYSA-N 428.598 4.580 0 40 IJAB COc1ccc(-c2cnc(CCC(=O)Nc3ccc(Br)cc3)o2)c(OC)c1 224867496 CNMYCPQPJWVOJB-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 224975445 ATAULDSQNBHVLY-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 225687466 XWZDHFJIQHILBV-SFHVURJKSA-N 448.966 4.828 0 40 IJAB C[C@@H]1CCCCN1c1ccc(NC(=O)c2cccc(I)c2)cc1N 226266253 DWBPZXYFQXWUNU-CYBMUJFWSA-N 435.309 4.505 0 40 IJAB C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 253502021 WOJKRRDDERNLBU-PWGZDNIUSA-N 430.629 4.973 0 40 IJAB C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)[C@H]2C[C@H]2C)CC1 257276331 NTGLUSFMDMHSFE-BWKNWUBXSA-N 430.592 4.772 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cn4c(C)cccc4n3)o2)c1 257293496 QPSMJLKEDDIRMR-QFIPXVFZSA-N 430.508 4.598 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 260759332 AQSNDFDOPCYXNK-IERDGZPVSA-N 437.005 4.633 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2cccc(Cl)c2Cl)cc1 260888566 BLHBERIOOFOIHL-OAHLLOKOSA-N 443.396 4.658 0 40 IJAB COc1cccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)c1 408562735 RVHZMQWBEWFKTL-UHFFFAOYSA-N 449.290 4.543 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 408622108 UKCYQHUFEXDISO-UHFFFAOYSA-N 438.549 4.616 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 408702195 LIEZMIIUKPJNPJ-UHFFFAOYSA-N 436.533 4.824 0 40 IJAB CCOc1ccc(-c2c(C)s/c(=N\C(=O)c3ccc(Br)cc3)n2C)cc1 409193872 GPVWQRLWDRZTCQ-XDOYNYLZSA-N 431.355 4.964 0 40 IJAB O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc(Br)s1 575621196 WIFCHQUUNCKLEB-UHFFFAOYSA-N 438.372 4.511 0 40 IJAB COc1ccc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc1OC 1083421 TXTKDLIRFYNFKP-UHFFFAOYSA-N 432.270 4.891 0 40 IJAB O=S1(=O)c2ccccc2N[C@@H](c2cccc(Br)c2)N1Cc1ccccc1 2502933 KXXBMLZTDPOSSF-HXUWFJFHSA-N 429.339 4.764 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(C)n1C[C@H]1CCCO1 2636950 DYLXBHOFEFCYKH-OAHLLOKOSA-N 446.573 4.993 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccc(Cl)cc1 2691106 JKFWZROVZXWQQW-UHFFFAOYSA-N 439.920 4.545 0 40 IJAB CCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1 3280776 XEJNMIJGFMOBEN-HXUWFJFHSA-N 440.883 4.679 0 40 IJAB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1Cl 3320183 HKQORFSWXSSPNE-UHFFFAOYSA-N 436.851 4.952 0 40 IJAB C[C@@H](O)c1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 8444563 ZCGFQXVEVHXCJB-XQAQDONZSA-N 436.459 4.911 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccccc1 8765898 ROAAYCRUVBXQCA-UHFFFAOYSA-N 429.545 4.919 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3sccc3C(N)=O)nc2c1 8861587 ANWYPLIGKMCYDZ-UHFFFAOYSA-N 449.557 4.802 0 40 IJAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CCc2ccccc2C1 8862527 IPGMSOZPFKNBLZ-INIZCTEOSA-N 443.576 4.827 0 40 IJAB CN(C)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(F)cccc2s1 9151870 QYUAREKZHNPGJN-UHFFFAOYSA-N 447.535 4.875 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)N[C@H](Cc1ccccc1)c1ccccc1 9222623 IUYIYOMQOWHNKY-OAQYLSRUSA-N 432.524 4.599 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccccn2)c1 9453310 NQALKFGUIXXYPG-JOCHJYFZSA-N 430.435 4.866 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)NC[C@H](c1ccco1)N(C)C 9579067 PZDHXFPCELXXKI-HSZRJFAPSA-N 443.551 4.577 0 40 IJAB CCc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)N(C)C)n2)cc1 9588090 VOZAAPZLQYPBEP-UHFFFAOYSA-N 425.579 4.805 0 40 IJAB O=C(NCc1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1 9671796 RAJFQMGBISFKCS-UHFFFAOYSA-N 432.501 4.677 0 40 IJAB Clc1cccc(-n2c(SCc3nc(-c4ccsc4)no3)nnc2N2CCCC2)c1 9847307 ITWDUDSCNMAMOH-UHFFFAOYSA-N 444.973 4.925 0 40 IJAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1c(F)c(F)c(F)c(F)c1F 9980077 RPXUOYOWMPMAMT-HSZRJFAPSA-N 446.375 4.572 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C4SCCS4)cc3)CC2)cc1 9984154 XVCHMAOXLNTSDK-UHFFFAOYSA-N 427.591 4.909 0 40 IJAB CCOc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](c3cccs3)CC4=O)nc12 10157492 MYCIAWMTUYUEPY-CQSZACIVSA-N 431.521 4.845 0 40 IJAB Cc1cc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c2c(C)noc2n1 10484604 GEALAOFORMAQNJ-UHFFFAOYSA-N 437.503 4.681 0 40 IJAB CCOc1ccc(N2C[C@H](NC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2=O)cc1 10584472 PQEBBXCMZZKYLN-HSZRJFAPSA-N 443.547 4.603 0 40 IJAB Cc1cc(NC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)no1 12446709 MVOHVPRPAOBSRA-UHFFFAOYSA-N 436.139 4.953 0 40 IJAB CCN1CCN(c2ccc(NC(=O)CN[C@H](c3ccc(C)cc3)c3cccs3)cc2)CC1 12516156 FTBQSHZOTJSVTD-AREMUKBSSA-N 448.636 4.516 0 40 IJAB Cc1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 12530132 QOLKNWLOYSXGEW-IBGZPJMESA-N 434.887 4.753 0 40 IJAB biogenic,in-vitro C[C@H](Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl 12784332 KHFUXUSPVZCMDR-JTQLQIEISA-N 438.340 4.618 0 40 IJAB O=C(Nn1cnc2scc(-c3ccco3)c2c1=O)c1cccc(Oc2ccccc2)c1 12850774 CSMVSKZPZSLXIA-UHFFFAOYSA-N 429.457 4.894 0 40 IJAB O=C1N[C@]2(CCC[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]32)NN1c1ccccc1 13395462 UBLXJJQOWTZNHB-CONSUNNSSA-N 426.520 4.779 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(C)c(C)c2)cc1 13649646 LSFUDBFDNOEGMZ-OAQYLSRUSA-N 448.588 4.785 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1ccccc1O 14405221 POERZIFIOGCBAI-UHFFFAOYSA-N 426.476 4.699 0 40 IJAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2ccccn2)cc1 14608016 GFKOEXKZVMZCNH-HSZRJFAPSA-N 430.533 4.919 0 40 IJAB CCOc1ccc(-c2nc(CSc3nc4nc(C)cc(C)n4n3)cs2)cc1OC 14706729 CHKKQMZJSWZKPA-UHFFFAOYSA-N 427.555 4.564 0 40 IJAB COc1cc(OC)c([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC 15081526 YLRDKENUKIELRD-CQSZACIVSA-N 439.489 4.613 0 40 IJAB COc1ccc(C(C)=O)cc1COC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 16047131 LVRARVBTOFWTIC-UHFFFAOYSA-N 445.515 4.647 0 40 IJAB CCOC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1 16687813 LMSGYCZHGNVUJN-UHFFFAOYSA-N 428.444 4.937 0 40 IJAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2C)cc1OC 17135992 CEZXJZKBTVKHRE-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB CO[C@@H]1CCC[C@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccncc2)C1 19286991 ADMCXSDCBWUGQJ-XZOQPEGZSA-N 430.552 4.581 0 40 IJAB Cc1nnc(N2CCC([C@H]3CC=CCN(Cc4ccc(F)cc4)C3=O)CC2)c2ccccc12 19698473 UHLPDDYULRHAJL-XMMPIXPASA-N 444.554 4.899 0 40 IJAB COc1ccc(OCc2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)o2)cc1 19929334 WVMCBFWFMZAJPO-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB O=C(O)c1cc(NC(=O)c2cc(I)ccc2Cl)ccc1Cl 20138520 WBCIPQVMTNTIGI-UHFFFAOYSA-N 436.032 4.549 0 40 IJAB C[C@@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3)c1ccccc1 20477975 WHPNHSHDKINEHH-OAHLLOKOSA-N 431.565 4.738 0 40 IJAB COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(Cc2cccs2)CO4)cc1OC 20713911 MBLUSSHKONQICR-UHFFFAOYSA-N 435.501 4.891 0 40 IJAB biogenic CC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)cc1 20765390 YYOAPHPVXBUWJJ-UHFFFAOYSA-N 448.342 4.621 0 40 IJAB O=C(Nc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cnn(-c3ccccc3)c2)s1 24357604 VGOLPXJZYAXNEB-YVLHZVERSA-N 425.876 4.852 0 40 IJAB Cc1ccc(C)c(-n2c(SCCN3CCOC3=O)nnc2-c2ccccc2Cl)c1 29256332 XJOLXSYNBJDFRX-UHFFFAOYSA-N 428.945 4.749 0 40 IJAB Cc1cccc(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 30848211 XEVLBADJTHFXMR-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1cccc(Cl)c1Cl)c1cccs1 32882191 TVAJUYCPABZLCJ-HNNXBMFYSA-N 437.352 4.506 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 35372092 VTKYZZPLQZSOPE-UHFFFAOYSA-N 445.544 4.775 0 40 IJAB COc1cccc2c1O[C@]1(C(=O)Nc3ccccc31)N1N=C(c3ccc(Cl)cc3)C[C@H]21 35974748 YBCHQPJTKSIVRH-HYBUGGRVSA-N 431.879 4.697 0 40 IJAB O=C(NCc1ccccn1)[C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2 36358344 LITUBYQDSPNZRJ-XMMPIXPASA-N 443.522 4.984 0 40 IJAB Cn1ccnc1[C@H](NC(=O)CCCCc1ccc(Br)cc1)c1ccccc1 40131871 KTYIZMNEZPYWDD-OAQYLSRUSA-N 426.358 4.801 0 40 IJAB c1ccc(COc2ccc(-c3noc(CN4CCN(c5ccccc5)CC4)n3)cc2)cc1 57427802 GPHQZLFYLSOQME-UHFFFAOYSA-N 426.520 4.638 0 40 IJAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N[C@H](CC1CCCCC1)c1ccccc1 58310376 YTQGTXXQAGMHOX-HSZRJFAPSA-N 430.552 4.511 0 40 IJAB O=C(O)C[C@H](COCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 65356647 OMMNYBSSWUOTET-LJQANCHMSA-N 431.488 4.585 0 40 IJAB CCOC(=O)/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@H]1O 65740848 HJLQGUYINSNRGP-AZGSXVSQSA-N 427.544 4.535 0 40 IJAB in-vitro Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1 67340597 ALQKIOMWMWEBGG-UHFFFAOYSA-N 439.483 4.778 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 71962320 WIYXVEWQWNYSTG-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB COc1cccc(CNC(=O)CN2CCC[C@H]2c2nc(-c3ccccc3)c(C(C)C)o2)c1 72308407 APBGEOTUZWDZPT-QFIPXVFZSA-N 433.552 4.927 0 40 IJAB O=C(Nc1nc2c(s1)CN(C(=O)Nc1ccc(Cl)c(Cl)c1)CC2)c1ccoc1 90582813 ROXMFWCQNWTVHI-UHFFFAOYSA-N 437.308 4.885 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 101323044 RGHGTNXRQMDKPK-DHIUTWEWSA-N 445.584 4.814 0 40 IJAB COc1cccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(O)=C32)c1OC 102835096 OLDGUXXTAJSRNM-RBZFPXEDSA-N 436.443 4.855 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)cc2)cc1 206598221 VFWXHBJWQUNWBA-UHFFFAOYSA-N 449.601 4.532 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 223054294 PYZZGJABWVLNCD-QGZVFWFLSA-N 430.976 4.613 0 40 IJAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n(-c2ccccc2)c1C 223249386 BGUMADHSIPJESK-DQEYMECFSA-N 447.652 4.722 0 40 IJAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1)c1ccc(C)c(C)c1 223570509 KRMRQNZWBHFHIV-KDYMBEQYSA-N 432.520 4.943 0 40 IJAB COCc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 223949134 DTYMYOOYEFCMMM-UHFFFAOYSA-N 438.549 4.811 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 224769682 MDRBFWRTLXHVKS-JOCHJYFZSA-N 432.967 4.991 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 225382358 WWISZGUQXPIZFC-PMACEKPBSA-N 442.625 4.569 0 40 IJAB Cc1ccccc1CN(C(=O)CCCOc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C 225489069 QYQOHTYLMBAMMS-IBGZPJMESA-N 430.976 4.749 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(C)o1 225541159 RPGBGCOFCUDFES-PKTZIBPZSA-N 434.565 4.547 0 40 IJAB COc1ccc(Br)c(C(=O)NCC2(c3ccc([C@H](C)O)s3)CCCC2)c1 225682149 ALOFSBIAULJDBL-ZDUSSCGKSA-N 438.387 4.814 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1c(C)cc(C)cc1N 226349828 LRQMMJMYIGYDDY-UHFFFAOYSA-N 428.124 4.672 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@H]1[C@H](c1ccccc1)[C@H]1C(=O)N(c2ccccc2)N=C1C 245239609 LAOAJQDORKNALF-LNWKWYTESA-N 436.515 4.848 0 40 IJAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)c2cc(-c3ccc(F)cc3)no2)N1Cc1ccccc1 257204540 AVCAHHDMPQHOBL-PKTZIBPZSA-N 447.510 4.667 0 40 IJAB O=C1O[C@@]2(CCN(C(=O)C3(c4ccc(F)cc4Cl)CCCC3)C2)CN1c1ccccc1 257214725 CNEWYZWBOINMAT-HSZRJFAPSA-N 442.918 4.919 0 40 IJAB Cc1cccc(-c2ccc(CC3(C(N)=O)CCN(C(=O)Cc4cccc(F)c4)CC3)cc2)c1 257243364 IGPOFKAFJQUFQB-UHFFFAOYSA-N 444.550 4.680 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(C(=O)CCCc4cn[nH]c4)[C@@H]3C[C@H]21 257265637 LZQOMEIEAXDPTP-ZNTQHIFFSA-N 443.975 4.694 0 40 IJAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccccc2)CC1)N1CCCCC1 257316107 VEDNDVIXGQSYMD-UHFFFAOYSA-N 438.543 4.530 0 40 IJAB Cc1ccc(C(=O)NCc2ccccc2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C 408547465 JSURXKXNZTVRID-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB COc1ccccc1NC(=O)COc1ccc(CNc2ccc(Cl)cc2)cc1OC 408556397 KFYQNSWAVQSHPU-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(CCCc2ccc(OC)c(C)c2)n1C 409343464 HENVYQDZHMCNBM-UHFFFAOYSA-N 438.597 4.601 0 40 IJAB COc1cc(OC)cc(-c2nnc(N(C)Cc3c(C)noc3C)n2C[C@@H]2CCC[C@@H]2C)c1 1504118721 FQYNKHFQVHYBLQ-YJBOKZPZSA-N 439.560 4.640 0 40 IJAB O=C(Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)c1cc2cc[nH]c(=O)c2s1 1543530314 QERNJWGTHXTNIV-UHFFFAOYSA-N 429.929 4.558 0 40 IJAB Cc1ccc(Br)cc1C(=O)N1[C@H]2CC[C@H]1CC(n1cc(C(C)(C)C)nn1)C2 1775975682 MERZDPKMWAVNBQ-HOTGVXAUSA-N 431.378 4.655 0 40 IJAB C[C@H]1CCc2nc3sc(C(=O)NCCc4ccccc4)c(N)c3c(C(F)(F)F)c2C1 663994 RQQYDRZXCGNLDD-LBPRGKRZSA-N 433.499 4.995 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)cc1 874192 KTGJEWVDSFWZOK-UHFFFAOYSA-N 443.532 4.571 0 40 IJAB COc1ccc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)cc1 896199 SFYCWKYPYSCXAC-UHFFFAOYSA-N 426.498 4.632 0 40 IJAB Cc1ccc(-c2nc(N3CCN(C(=O)C4CC4)CC3)c3c4c(sc3n2)CCCC4)cc1 1332441 LFHZLNWAKKSAFK-UHFFFAOYSA-N 432.593 4.604 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1)c1ccncc1 1354546 OSHZPMQUTXJUFV-UHFFFAOYSA-N 444.491 4.799 0 40 IJAB O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cc(Br)cc(Br)c1O 1735729 VKNPFBADBFVTEX-YSLZEPIFSA-N 449.098 4.927 0 40 IJAB COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(Cl)c1Cl 1794936 SICBDUNFXZZNJJ-FQEVSTJZSA-N 449.334 4.724 0 40 IJAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)C(=O)N32)cc1 2098792 FALMIRZKFPINQZ-ZCYQVOJMSA-N 437.499 4.655 0 40 IJAB biogenic CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1 2618095 GBQPYXOXFJEPFH-UHFFFAOYSA-N 437.546 4.764 0 40 IJAB Cc1ccccc1OCc1n[nH]c(SCC(=O)NC(c2ccccc2)c2ccccc2)n1 2644888 DDGMZFVSQIBAMK-UHFFFAOYSA-N 444.560 4.690 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccoc4C)n3C)n2)cc1 3491022 WOEGAYZXFVGQHF-UHFFFAOYSA-N 425.539 4.546 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)c1 5895829 IABYTVBVRMXEQU-UHFFFAOYSA-N 427.570 4.605 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(C)C2=O)cc1 8737870 LQIDFRGDSINPPB-ZEVJAHDQSA-N 428.488 4.527 0 40 IJAB C[C@@H]1CCCC[C@@H]1n1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1cccnc1 8886949 PZXRPPOSGXMORG-XLIONFOSSA-N 448.596 4.917 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2 8959164 QPKXARCCZFPFHZ-UHFFFAOYSA-N 425.872 4.913 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)n1C 8983080 NLRPYCNPNBVSQZ-UHFFFAOYSA-N 446.576 4.932 0 40 IJAB CCCOc1c(Br)cc(C(=O)NCCc2c[nH]c3ccccc23)cc1OC 9053552 JQRWRYXUCGUMPM-UHFFFAOYSA-N 431.330 4.700 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 9133916 KEMYNGLTFVGWIK-GXFFZTMASA-N 427.839 4.906 0 40 IJAB C[C@@H](NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2 9215946 NEJBPWSVNSBHDJ-FVFHPELPSA-N 436.596 4.954 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3ccccc3OC)n2CCc2ccccc2)o1 9245430 DXFDIOYATFMLKB-UHFFFAOYSA-N 449.532 4.868 0 40 IJAB COc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2cccc(C)c2)cc1 9250172 XVHNTTXNCROODH-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)CC3CCCCC3)scc12 9381291 XKSLQKGVJIVLMV-UHFFFAOYSA-N 439.537 4.533 0 40 IJAB COc1ccccc1OCCOc1ccccc1-c1nc2sc3c(c2c(=O)[nH]1)CCCC3 9434852 NIVKMKSDCQMJCC-UHFFFAOYSA-N 448.544 4.997 0 40 IJAB C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9515705 CTUSTLXBDKPERL-LJQANCHMSA-N 429.520 4.832 0 40 IJAB Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)Nc3cc(C)on3)c2c1 9581308 BMTHTXZQMRJVFU-UHFFFAOYSA-N 435.867 4.956 0 40 IJAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3)n2C)c2ccccc2)c1 9633204 OZQWRAGMTCDBRO-OAQYLSRUSA-N 430.533 4.963 0 40 IJAB CC(=O)c1sc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 9641259 SGUVHWLNLDSWDC-UHFFFAOYSA-N 441.940 4.815 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1 9752613 WOYFXTZBUUAGOQ-UHFFFAOYSA-N 447.560 4.975 0 40 IJAB O=C(CNc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)Nc1ccccc1 9949103 HVXGQVDYELROQF-UHFFFAOYSA-N 447.449 4.688 0 40 IJAB COc1cc(-c2nc3cc(NC(=O)COc4ccc(C)cc4)ccc3o2)cc(OC)c1OC 10120266 CAAKVXBPTXXTNX-UHFFFAOYSA-N 448.475 4.847 0 40 IJAB O=C(Nc1ccc(F)c(F)c1F)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O 10187834 LUOPVQPDRCBCHY-UHFFFAOYSA-N 427.209 4.873 0 40 IJAB Cc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccc(NS(C)(=O)=O)c4)=NN32)c1 12080444 DVEVMWXPKKJDAV-ISKFKSNPSA-N 433.533 4.609 0 40 IJAB COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(OC)c1 12771003 XVWUKEILLZWPBJ-JTQLQIEISA-N 431.794 4.560 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(C(=O)c1csnn1)c1ccc(C)cc1 12868668 IEIAGCSIVOJHNJ-SFHVURJKSA-N 442.610 4.909 0 40 IJAB O=C1NC2=C(C(=O)N(CCC3=CCCCC3)C2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1 12879328 OVFGHJSILPWOMJ-RUZDIDTESA-N 443.547 4.606 0 40 IJAB Cc1cccc2c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc(-c3cccnc3)nc12 13321309 QBXIGZVKHFRDBO-UHFFFAOYSA-N 442.544 4.897 0 40 IJAB COc1cccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(C2CC2)C4)c1 13724399 OBNYYZCAJQQJPS-UHFFFAOYSA-N 433.382 4.927 0 40 IJAB biogenic CCOC(=O)CSc1nc2c(c(=O)n1CC(C)C)C1(CCCCC1)Cc1ccccc1-2 13751873 HLYCIAZYAOFGAB-UHFFFAOYSA-N 440.609 4.980 0 40 IJAB Cc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3n2)cc1Cl 16346953 PDIBMJOUVGYRCP-UHFFFAOYSA-N 430.851 4.741 0 40 IJAB CCCSc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2)s1 16752596 UWPUTVVPNFEUHG-QGZVFWFLSA-N 435.530 4.896 0 40 IJAB Cc1nn(C[C@H](C)C(=O)N[C@@H](CCc2ccccc2)c2ccc3c(c2)OCCO3)c(C)c1C 19556875 DADDDBWHFZTTAZ-UUOWRZLLSA-N 447.579 4.706 0 40 IJAB CNC(=O)[C@@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)c2csc(C)c2)C1 19571598 LCPHNVJSPAJEPE-AREMUKBSSA-N 448.588 4.553 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@H]2CCCCN2CCc2ccccc2)nc1C 19753458 OKFOMXYPQCBUPU-HSZRJFAPSA-N 430.552 4.816 0 40 IJAB Cc1ccc(C)c(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 20461007 HPYFIGMNXOCULP-LJQANCHMSA-N 440.540 4.515 0 40 IJAB Cc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)CCc3ccccc3)nc12 20744114 UVXDPXGJXJLRPL-UHFFFAOYSA-N 444.000 4.556 0 40 IJAB Cc1sc(-c2ccco2)nc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 22989847 JMHJYDTVADEXGH-UHFFFAOYSA-N 445.566 4.529 0 40 IJAB Cc1nc(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n(C2CCCCC2)c1C 24932897 SMVVXERKSYUYSY-MRXNPFEDSA-N 435.615 4.740 0 40 IJAB Cc1ccc([C@@H](CNC(=O)COc2ccc(Br)cc2)N2CCCCCC2)cc1 27584446 YTWGLEMTSHYQNS-JOCHJYFZSA-N 445.401 4.870 0 40 IJAB CCCCC1=NN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1 32100725 QWOBJHGFRPGUQO-QFYYESIMSA-N 427.250 4.790 0 40 IJAB CCOc1ccc(-c2cc(=O)n(CCCC(=O)Nc3ccc4sc(C)nc4c3)cn2)cc1 49028231 UEMYYDTZYUVUFU-UHFFFAOYSA-N 448.548 4.646 0 40 IJAB Cc1ccc(NC(=O)CN2CCC(c3nc(-c4cccc(F)c4)no3)CC2)c(Cl)c1 49403376 VDTCSTHVDSCENW-UHFFFAOYSA-N 428.895 4.656 0 40 IJAB CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(F)cc2C)=Nc2ccccc2N1 49421643 HXVFQFMTCDVTDZ-UHFFFAOYSA-N 427.501 4.799 0 40 IJAB Cc1oc(-c2cccc(Cl)c2)nc1Cn1nnc(C(=O)Nc2ccc(F)cc2F)c1C 57511185 DFIFNWGGZUDKIA-UHFFFAOYSA-N 443.841 4.782 0 40 IJAB S=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccc2nccnc2c1 58268807 BYFWVZMJLNJJRJ-VWLOTQADSA-N 437.572 4.898 0 40 IJAB Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc(C)c1I 59294074 IJOYVFDLKPLIJX-UHFFFAOYSA-N 444.725 4.688 0 40 IJAB CC(=O)N1CCC(N2CCC(c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)CC2)CC1 72350217 ZZCXBBFXZQRBGO-UHFFFAOYSA-N 445.529 4.882 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)on1 72353529 MXPXSDNQXHHDEM-UHFFFAOYSA-N 433.556 4.649 0 40 IJAB O=S(=O)(Cc1ccccc1Cl)N1CCC[C@H]1c1cccc(Nc2ccccn2)n1 72375688 OEWUPHGVIBTVJZ-IBGZPJMESA-N 428.945 4.541 0 40 IJAB Cc1oc(-c2ccccc2)nc1Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 90610240 IHPBIGYDUOQYGW-UHFFFAOYSA-N 449.557 4.541 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c(Cl)cc12 96231230 SFFSFTVNQWWJFS-QFIPXVFZSA-N 439.899 4.523 0 40 IJAB Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102023382 HCEUSCFZBUZVRP-TZYAJKAJSA-N 439.515 4.652 0 40 IJAB CCOc1cc(C(=O)Nc2ccccc2Cl)cc(I)c1OCC 107567310 ZHUFRYOWYHFMGW-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N3CCS[C@@H](c4ccccc4F)CC3)[nH]n2)c1 219077458 NQZDRMSRXDYCAG-JOCHJYFZSA-N 441.528 4.553 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 223116489 ZJFIENAUBHZNNT-UHFFFAOYSA-N 440.352 4.973 0 40 IJAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223547009 QADBJFUYSYCNEZ-PKTZIBPZSA-N 429.524 4.579 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1 224067132 LIHKLBFSFXYOIF-SANMLTNESA-N 428.576 4.704 0 40 IJAB CN(Cc1cccc2ccccc12)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 224081924 FCGGYLOVFABFIG-UHFFFAOYSA-N 430.529 4.913 0 40 IJAB CCc1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 224545458 AWQHOCRFXKPKGT-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1C 224835881 FNYOGHQXTPZKJO-GOTSBHOMSA-N 436.581 4.714 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 225348783 KGNIBSQFKPQLJC-PMACEKPBSA-N 442.625 4.569 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 225408303 MLOLPYGCPDAHIZ-WOJBJXKFSA-N 442.625 4.651 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225459180 LRWHIMMUSHUUAO-OFNKIYASSA-N 426.626 4.950 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)C 225476952 YUGNZVAUBPPKAC-INIZCTEOSA-N 437.367 4.623 0 40 IJAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1 225526492 YXEOWTPYDQDHHK-GOTSBHOMSA-N 447.608 4.639 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C4[C@@H]5CCCC[C@@H]45)C3)cc2N1 248194019 NNJDOJYTQQESEV-IFCWYPFCSA-N 438.538 4.969 0 40 IJAB Cc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccoc5c4)C3)c2)n1 257237084 HFDBLYCMIXOIFO-OAQYLSRUSA-N 429.520 4.567 0 40 IJAB Cc1c(C(=O)N2CCC[C@@]3(C[C@@H](Oc4cccc(F)c4)CO3)C2)[nH]c2ccc(F)cc12 257253765 KAFKMBLDDBDMPP-NTKDMRAZSA-N 426.463 4.597 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3ccncc3)CC2)c(O)n1 257295500 QYOQDVXTAYRXNQ-KESTWPANSA-N 445.567 4.775 0 40 IJAB O=C(Cc1ccc2c(c1)CCCO2)Nc1c(OCCn2cccn2)ccc2ccccc12 257302649 SDRUTNVQBLMGDP-UHFFFAOYSA-N 427.504 4.622 0 40 IJAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(C)C)cc2)c(Cl)c1 408627040 XOVZDJUHZMGDAH-UHFFFAOYSA-N 438.977 4.559 0 40 IJAB CCN(CC)c1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)o1 408630856 DFQGBKKBYKVKRE-WJDWOHSUSA-N 448.932 4.791 0 40 IJAB CCc1nc(S/C(=C\c2ccc(Sc3nc4ccccc4s3)o2)C(=O)O)n[nH]1 408631205 GBRRGYPEYWYKRX-LCYFTJDESA-N 430.536 4.939 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 408695195 MWSJLFBUUPBSKL-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB O=C(NC[C@@]1(O)CCCc2ccccc21)Nc1ccc2cc(Br)ccc2c1 1562470159 YKLXYIKMONQWJD-QFIPXVFZSA-N 425.326 4.948 0 40 IJAB O=C(C[C@@H]1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21)NC1CC1 2055803828 YLCSRWKGOLYULI-GOSISDBHSA-N 438.955 4.550 0 40 IJAB CN(C(=O)CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)c1ccccc1 709693 CHSUNMZRCKFQDV-UHFFFAOYSA-N 439.544 4.783 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 885040 NLJZZPPDEXZRGO-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB O=C(C1CCCCC1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1339761 HNQRECRZLDRJRF-UHFFFAOYSA-N 435.593 4.973 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21 2065636 JQYHKEDGVCUUAR-VXGBXAGGSA-N 445.279 4.938 0 40 IJAB Cc1cc(OC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2c(C)c(C)c(=O)oc2c1 2104521 LAOUQVVZRUFXHE-UHFFFAOYSA-N 443.540 4.955 0 40 IJAB biogenic Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 2397062 AKAUJBYWZHYICV-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2cccc(C)c2C)cc1 2433998 XLGTVIKUDOOEKN-UHFFFAOYSA-N 444.531 4.785 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)c1 2716389 ABSNJKHEIBCXIO-UHFFFAOYSA-N 432.495 4.659 0 40 IJAB C[C@H]1CN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)C[C@H](C)O1 3265622 XSIXBLLQKSBIHS-GJZGRUSLSA-N 425.326 4.914 0 40 IJAB CCC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 5945951 ASNMKSMYCAAREF-UHFFFAOYSA-N 433.808 4.711 0 40 IJAB CCN(CC)c1ccc(-n2c(N)c(C(=O)OCC(C)C)c3nc4ccccc4nc32)cc1 6150416 VEAFPOOWBXEDBF-UHFFFAOYSA-N 431.540 4.815 0 40 IJAB Cc1cc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)ccc1Br 8748443 CAAYDYRBGSRUMO-UHFFFAOYSA-N 443.370 4.899 0 40 IJAB O=C(CCCC(=O)OCC(F)(F)F)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 8781098 UNMDINYQRCXPKW-UHFFFAOYSA-N 430.492 4.825 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccnn2C(C)C)nnc1-c1ccncc1 8825410 OGNHSESGALJHED-QGZVFWFLSA-N 447.568 4.534 0 40 IJAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2C)CC1=O 8828145 HLBAQZZFKPLVCV-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)n2C(C)C)cc1 8989697 CNPUEBSEZWFXHH-SJORKVTESA-N 436.581 4.993 0 40 IJAB COc1cccc(-n2cnnc2SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1 9056801 OVFLDHKWKSOBMD-GOSISDBHSA-N 444.560 4.912 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2 9197987 VDZSVGNDWJADFI-OALUTQOASA-N 427.961 4.509 0 40 IJAB Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9292015 VOJIKKIHFNFQCI-GOTSBHOMSA-N 427.895 4.848 0 40 IJAB CC(C)c1ccc(NC(=O)Cn2c(CNC(=O)c3ccccc3)nc3ccccc32)cc1 9444007 CBKIJNOEJNNICN-UHFFFAOYSA-N 426.520 4.728 0 40 IJAB CN(C)C(=O)[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1 9465961 VBWOGLQYBIJZCI-OAQYLSRUSA-N 434.590 4.841 0 40 IJAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 9530703 MJARKIUGZZPHII-HNNXBMFYSA-N 435.911 4.656 0 40 IJAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)O)c1 9614591 HPDWGMUTNJVUJT-VWLOTQADSA-N 426.472 4.863 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)s1 9631706 NYTKYPARKXIHEP-UHFFFAOYSA-N 428.539 4.614 0 40 IJAB Cc1cc(C)c(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(C)c1 9632823 BLOSSDLYUVHORS-UHFFFAOYSA-N 440.503 4.655 0 40 IJAB CCOc1ccc(Nc2nc(Nc3ccc(C(C)C)cc3)nc(N3CCOCC3)n2)cc1 9708851 TZNJOSRPYWGLRV-UHFFFAOYSA-N 434.544 4.718 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2Cl)cc1 9820500 KKPRIWMLHSNMMH-JOCHJYFZSA-N 436.987 4.769 0 40 IJAB CC(C)(C)c1ccc(C(=O)N(c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9834053 OXPKEUFHDYMUOK-IBGZPJMESA-N 448.382 4.704 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1cc2cccnc2n(Cc2ccccc2F)c1=O 10188150 VWFWTWKCYFVNPV-UHFFFAOYSA-N 441.384 4.855 0 40 IJAB COc1ccc([C@@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 11115354 JSWMMWJSAPKOKU-VQTJNVASSA-N 431.920 4.995 0 40 IJAB O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cccc2ccccc12 11613142 KRZWFXXGVPCRQT-UHFFFAOYSA-N 442.540 4.839 0 40 IJAB O=C(CCc1csc(NC(=O)c2ccc(Cl)cc2)n1)NCc1ccccc1Cl 11835438 OSBRYHSXHSQLBP-UHFFFAOYSA-N 434.348 4.951 0 40 IJAB Cc1ccc(C(=O)N2CCC(c3cc4nc(C(C)C)cc(C(F)(F)F)n4n3)CC2)cc1N 12088940 HEPVJWMRWHOMCS-UHFFFAOYSA-N 445.489 4.782 0 40 IJAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1nc(-c2ccc(F)c(F)c2)cs1 12974437 LVRXYQFLAKTYCG-UHFFFAOYSA-N 434.489 4.980 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 13684269 OXIJTNAYSGZJDV-UHFFFAOYSA-N 430.548 4.974 0 40 IJAB CC[C@@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)cc1 14068868 GCGCHJVCXPBXPT-MRXNPFEDSA-N 435.391 4.613 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccccc2Cc2ccccc2)c(C)n1C[C@@H]1CCCO1 15186871 ANLDPORIXVOVIJ-QHCPKHFHSA-N 431.532 4.914 0 40 IJAB O=C(Oc1ccccc1)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 18024610 OLVTUVGURROYJI-AGILITTLSA-N 425.484 4.979 0 40 IJAB Cc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 18210253 RYHWSKDNIQVBKD-HNAYVOBHSA-N 444.413 4.833 0 40 IJAB aggregator Cc1cc(-c2cc(=O)n([C@@H](C)C(=O)NC3CCCCCC3)nc2-c2ccc(C)s2)on1 19217372 LHUGIOQFPYZDRQ-INIZCTEOSA-N 440.569 4.644 0 40 IJAB Cc1ccc(-c2cc(N)c(=O)n([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)n2)s1 19217482 AFUVYGVZMSFCSJ-MRXNPFEDSA-N 430.533 4.729 0 40 IJAB O=C(c1ccncc1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373138 CRKGAFLGBNTMDM-NRFANRHFSA-N 436.519 4.697 0 40 IJAB COc1ccccc1CN1CCC(c2nc3ccccc3cc2C(=O)N2CCCC2)CC1 19570120 DXQLKXSTRLQMQC-UHFFFAOYSA-N 429.564 4.859 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1 19765081 PVZHPMFBFVAARV-QHCPKHFHSA-N 434.515 4.912 0 40 IJAB COc1ccc(Br)cc1CN1CCN(Cc2cccc3ccccc23)CC1 19889500 DKHXUXAESZMWKC-UHFFFAOYSA-N 425.370 4.929 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N(C)Cc2ccc(Cl)cc2)cc1 19932750 UWVAOVJQLKPPTL-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 20176880 ZZBRDVXMOPBVCU-UHFFFAOYSA-N 427.551 4.695 0 40 IJAB CCOC(=O)c1sc(Nc2nc(C)c(C(=O)OCC)c(-c3ccc(C)cc3)n2)nc1C 20673451 ZCTLAVRCEMJLBG-UHFFFAOYSA-N 440.525 4.622 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12 20675161 FHQPAMCWXJWZIQ-GOTSBHOMSA-N 449.551 4.741 0 40 IJAB COc1c(Cl)cc(C(=O)Nc2ncc(I)cc2C)cc1Cl 32125324 RJRHLJWGMCHVOH-UHFFFAOYSA-N 437.064 4.562 0 40 IJAB O=C(O)c1ccc(N2C(=O)/C(=C\c3c(Cl)cccc3Cl)SC2=S)cc1O 35648745 IBJQLMKGBDUARN-VGOFMYFVSA-N 426.302 4.803 0 40 IJAB Cc1nn(C)c(C)c1[C@@H](C)NC(=O)c1cc(C2CC2)nc2c1c(C)nn2Cc1ccccc1 36616064 JSLNILGAZDDUDG-OAHLLOKOSA-N 442.567 4.507 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@H](C)Sc1ccc(NC(=O)/C=C(/C)C(=O)O)cc1 37019027 KXSTWWMYGSRIRT-KGAUPUERSA-N 426.538 4.646 0 40 IJAB CCCOc1ccc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1 38487519 CDCIKYMMEGKIMQ-UHFFFAOYSA-N 447.926 4.702 0 40 IJAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cccnc2SC(F)F)CC1 39980583 OYGWHOFCPYUNSS-ZDUSSCGKSA-N 434.537 4.525 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)CC)sc3c2)c1 57315978 VWINOMDJGRQAEG-UHFFFAOYSA-N 442.566 4.560 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(F)cc1Cl 57486778 OXPOJTJPWRRVFC-UHFFFAOYSA-N 445.281 4.967 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccsc3c2=O)c1 67216924 FIKCTVGUEMNISF-HOTGVXAUSA-N 441.622 4.661 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3cc(F)ccc3Cl)n(-c3ccccc3)c(=O)c2[nH]1 67236895 AVHIBGYPGIYBEF-UHFFFAOYSA-N 442.903 4.546 0 40 IJAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)N4CCC(C)CC4)CC3)n2)cc1 71326420 MUNXHUAMSKKZDD-UHFFFAOYSA-N 445.567 4.582 0 40 IJAB O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 72330472 BDXRNJPTNZUEFA-RLWLMLJZSA-N 435.518 4.672 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]([C@H](NC(=O)Cc2ccccc2)c2ccccn2)C1 72330482 QXFYHGYGINJKEF-HOFKKMOUSA-N 443.591 4.711 0 40 IJAB O=C(C1CCCCC1)N1CCC[C@@H](c2nc(N3CCCCC3)ncc2-c2cccnc2)C1 72347996 UHTKLRVSXMXGSC-JOCHJYFZSA-N 433.600 4.815 0 40 IJAB O=C(Cc1ccccc1)N1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72380101 WGLFXFSDSBUMCF-GOSISDBHSA-N 443.469 4.609 0 40 IJAB O=C(Nc1ccc(O)cc1)C1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)CC1 84405334 IUQSHRDIQKHRPX-ZWKOTPCHSA-N 433.335 4.680 0 40 IJAB COc1ccc(-c2nc(C(=O)N3C[C@@H](O)C[C@H]3c3ccc(C(F)(F)F)cc3)cs2)cc1 89455355 KCZKKVOUTFHOJN-LPHOPBHVSA-N 448.466 4.786 0 40 IJAB Cc1ccc([C@@H](NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c2cccs2)cc1 95347356 MVUIVABVLDBQOH-HFZDXXHNSA-N 448.588 4.870 0 40 IJAB CC(C)(C)C(=O)N[C@H](c1nccs1)[C@H]1CC[C@H](CNC(=O)Cc2ccccc2F)CC1 100223415 KTVUKQXAEBFJBE-FVJLSDCUSA-N 445.604 4.651 0 40 IJAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2=O 100867370 AMVZYPJVGACDLQ-NSOVKSMOSA-N 430.592 4.706 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2)C1(c2cccs2)CCCC1 101118995 KIWITLBUABSMOM-ROUUACIJSA-N 429.607 4.556 0 40 IJAB COc1cccc([C@@H]2CCCN2C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)c1 106090565 UXSFFIBVFWPHET-YVHKJVDXSA-N 427.520 4.817 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)c(C)c1 218946031 HLIUPZMEQUHVLF-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1 222919945 ACXBAYCZJMVXOI-NRFANRHFSA-N 432.539 4.800 0 40 IJAB CCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223339620 ZNMJPXDUKLKQEZ-SANMLTNESA-N 430.548 4.534 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1-c1cccnc1 223848327 GYRJRPWTUKMDRI-BJKOFHAPSA-N 441.560 4.767 0 40 IJAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CC(c1ccccc1)c1ccccc1 224083357 ZXIREMHFAZVTSC-JOCHJYFZSA-N 428.576 4.805 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)cc3)c(Cl)c2)cc1 224240637 STXSNXBFNCBAMY-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(Cl)c3)cc2)cc1C 224570744 PIOZAIPJBSHXGN-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1C 224661983 PMLZVGDDKILECO-IBGZPJMESA-N 426.988 4.975 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 224739419 OIOHXWCOHJTKLB-SANMLTNESA-N 428.576 4.784 0 40 IJAB S=C(NCCCc1ccccc1)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1 225964715 MVSDPHRUGZPRKX-UHFFFAOYSA-N 433.581 4.788 0 40 IJAB Cc1c(Br)cccc1NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1 238941114 VZSCUXHVCOTUCB-UHFFFAOYSA-N 425.710 4.616 0 40 IJAB Cc1nc(CC2CCN(C(=O)c3cccc(F)c3F)CC2)cc(Nc2ncc(C)s2)n1 257264096 LSXDHRBVJPREEZ-UHFFFAOYSA-N 443.523 4.667 0 40 IJAB Cc1nccn1Cc1cccc(C(=O)N2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)c1 257274008 NJDZGVBIUUFKQY-VWLOTQADSA-N 447.554 4.633 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2ccccc2)CC1 257322397 WFUMGQBIJMVCGJ-UHFFFAOYSA-N 446.616 4.897 0 40 IJAB O=C(CCCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1)Nc1ccccn1 257342389 ZOJIIUXEOMYMSL-FQEVSTJZSA-N 449.942 4.665 0 40 IJAB O=C1[C@@H]2[C@H](C(=O)N1C1CCCCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408660512 QFECYHSCGNXNNF-TUUBTQOTSA-N 426.343 4.912 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 409029143 XXYKBYQDPYAFEZ-UHFFFAOYSA-N 446.931 4.876 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409365398 ZCUMJYQEJRWVRL-YBFXNURJSA-N 431.897 4.667 0 40 IJAB CN(C[C@@H]1CCCO[C@H]1c1ccccc1)C(=O)Cc1cn2cc(Cl)cc(Cl)c2n1 586757574 JGHZFOHJNJKPTG-KKSFZXQISA-N 432.351 4.810 0 40 IJAB Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N[C@@H]1CCc2ccc(F)cc21 592781237 NEAYRRXCIHTEJJ-LJQANCHMSA-N 428.305 4.808 0 40 IJAB C[C@H]1CCCN(C(=O)c2ccc3c(=S)n4nc(S)n(Cc5ccccc5)c4nc3c2)C1 1775969014 SKBVBUWMCSXRPB-HNNXBMFYSA-N 449.605 4.623 0 40 IJAB COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SCC(=O)OC(C)C)cc1 917376 XVXJGMIMBCZGAH-UHFFFAOYSA-N 446.960 4.585 0 40 IJAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)N1CCCC1 1339835 KLYDEWGSLBZVGP-UHFFFAOYSA-N 439.606 4.864 0 40 IJAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1C 2092558 HZFDBQASINORAX-FQEVSTJZSA-N 437.492 4.664 0 40 IJAB biogenic CSc1nc(C)cc(Oc2ccc(OCCOc3ccc(Cl)cc3Cl)nn2)n1 2397057 XCUXWCKTSKWPTM-UHFFFAOYSA-N 439.324 4.854 0 40 IJAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1 2441480 DBWHVAMVDMFRSI-FQEVSTJZSA-N 449.846 4.571 0 40 IJAB Cc1cc2nnc(SCC(=O)Nc3cccc(Br)c3)n2c2ccccc12 3274247 GWUPYYDJSRCZEI-UHFFFAOYSA-N 427.327 4.684 0 40 IJAB C[C@@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ncc(Cl)cc1Cl 3279373 GYIILUDERCUSBZ-LLVKDONJSA-N 433.291 4.736 0 40 IJAB CN(C(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1)c1ccccc1 3318184 JPFBPXBQZIDTTC-UHFFFAOYSA-N 448.617 4.928 0 40 IJAB COc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc(OC)c1OC 6906185 UKXKIWCJNRIHSA-UHFFFAOYSA-N 440.883 4.870 0 40 IJAB Cc1nn(CC(C)C)c(Cl)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 8075998 JPASPAGYOJLEFO-UHFFFAOYSA-N 426.952 4.738 0 40 IJAB O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1 8449253 NRQTYVOOHSEEAQ-UHFFFAOYSA-N 434.561 4.582 0 40 IJAB COc1cc(CSc2nc(CC(=O)N[C@H](C)c3ccccc3)cs2)cc(OC)c1 8853655 PWCOASMRDFCQPN-OAHLLOKOSA-N 428.579 4.873 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N[C@H]1CCCc2ccccc21 9056796 WLFMNGJWYOVGKL-FQEVSTJZSA-N 430.533 4.813 0 40 IJAB O=C1OC(c2ccc(F)cc2)=N/C1=C1/C=C(c2ccc3c(c2)OCO3)Oc2ccccc21 9129463 KPAKOEWYFDXPFU-NKFKGCMQSA-N 427.387 4.703 0 40 IJAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1 9223369 JFVLAPVMWDXPCL-GNNUASRNSA-N 445.588 4.912 0 40 IJAB CCOc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccc(F)cc3)CC4=O)nc(C)c2c1 9292335 HEGSHQGNPAFQLV-MRXNPFEDSA-N 443.482 4.922 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9293320 DAGBMANEPOBDFA-OAQYLSRUSA-N 432.863 4.595 0 40 IJAB CC(=O)c1oc2ccccc2c1NC(=O)COC(=O)c1ccccc1NCc1ccco1 9353543 QKMZOYLEHKPDJY-UHFFFAOYSA-N 432.432 4.636 0 40 IJAB CC[C@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCO2 9601416 LASCAAUXSJFLGS-XMMPIXPASA-N 442.581 4.737 0 40 IJAB COc1cccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3OC)C[C@H]2c2ccccc2)c1 10060394 KMZLTTWIRSLQHT-XZOQPEGZSA-N 440.503 4.677 0 40 IJAB CCOc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 10077798 KBEUUSCSCSNCBQ-UHFFFAOYSA-N 438.549 4.766 0 40 IJAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc(=O)c2ccccc2o1)OCCO3 10368527 FNNMKLARGNXVGM-INIZCTEOSA-N 431.488 4.593 0 40 IJAB Cc1ccccc1C(=O)NCCC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 10696978 WXCIWCQINGYTRO-QHCPKHFHSA-N 425.532 4.545 0 40 IJAB O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2c(c1)OCO2 12520195 GUPOYESAHVQHLT-UHFFFAOYSA-N 429.354 4.677 0 40 IJAB COc1ccc(OCCCC(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)cc1 12622975 WJVHTLHUYVKISA-UHFFFAOYSA-N 440.521 4.739 0 40 IJAB CCn1c(SCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)nc2ccccc21 12628449 CEMKTBYACNIEAE-UHFFFAOYSA-N 433.581 4.609 0 40 IJAB COCCn1c(SCC(=O)N[C@@H](C)c2ccccc2Cl)nc2cc(Cl)ccc21 12825212 HISIERWTNKSZQQ-ZDUSSCGKSA-N 438.380 4.959 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2c(C)cccc2C)o1 12871411 PRSGCIXVFNBVNT-OAQYLSRUSA-N 438.553 4.503 0 40 IJAB CC(C)N(C(=O)CSc1nnc2n(Cc3ccccc3F)c3ccccc3n12)C(C)C 13084046 ZGYIAZIKUHFROY-UHFFFAOYSA-N 439.560 4.609 0 40 IJAB C[C@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 13112201 KNMBNYGDIIJRIW-NRFANRHFSA-N 441.575 4.882 0 40 IJAB Cc1cc(C)cc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 13596034 CWKHFRYAXFJXOI-MOPGFXCFSA-N 430.614 4.633 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)c3ccccc3)cc2)cc1 13668448 NAUKROGVSADPQO-UHFFFAOYSA-N 426.563 4.510 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccccc1F 13987001 GXDAMNXIGQYDSZ-UHFFFAOYSA-N 447.491 4.836 0 40 IJAB COc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCc1ccccc1 14009331 UXIOCAYYRXEZKM-HYARGMPZSA-N 428.488 4.676 0 40 IJAB COc1ccc(-c2cc(COC(=O)c3cnc(SC)n3-c3ccc(F)cc3)on2)cc1 14707440 RBUGRLMYUCZCDN-UHFFFAOYSA-N 439.468 4.754 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 15883352 SREQKQYYPAGJPT-UHFFFAOYSA-N 441.384 4.855 0 40 IJAB CCN(CC)CCNc1nc(Nc2cccc(Cl)c2)c2cnn(-c3ccccc3)c2n1 17287693 JSCDSNGBVBFIMJ-UHFFFAOYSA-N 435.963 4.966 0 40 IJAB O=C(c1cccc(C(F)(F)F)c1)N1CCC(c2nc(-c3ccsc3)cc(=O)[nH]2)CC1 19293297 VUENHQWKEIQGFO-UHFFFAOYSA-N 433.455 4.537 0 40 IJAB C[C@@H](CC(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cccn1 19455216 BBOGXYASPLXUNY-GJZGRUSLSA-N 449.502 4.778 0 40 IJAB CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19503175 TXKPBHQNJTXOCY-DQEYMECFSA-N 448.607 4.552 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CCO[C@H](c4c(C(=O)N(C)C)sc5ccccc45)C3)cc12 19697939 OZOBJMDGAPCURT-FQEVSTJZSA-N 447.560 4.607 0 40 IJAB CCc1ccccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(CC)S1(=O)=O 20063498 JRQLKCQBJITJGV-UHFFFAOYSA-N 432.545 4.817 0 40 IJAB COc1cc(OC)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c1 20228097 VQTFJPQJMUTAHZ-NRFANRHFSA-N 449.894 4.927 0 40 IJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 20493486 HAVMGXZTMYAJBE-OAQYLSRUSA-N 430.548 4.990 0 40 IJAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccccc3C)N2C1=O 21936228 YWERSVVMNOFWCJ-VQTJNVASSA-N 434.565 4.904 0 40 IJAB CC[C@H](C)[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccccc3C)N2C1=O 21936612 LLPOBLKABNUVSC-DKICVRJWSA-N 434.565 4.760 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CC1 25047910 PSBKPXJMIXUADH-UHFFFAOYSA-N 428.863 4.982 0 40 IJAB O=C(Cn1c(=O)oc2ccccc21)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 25349565 SQEJVFJOTUEMDD-SFHVURJKSA-N 445.906 4.678 0 40 IJAB Cc1cc2cc(NS(=O)(=O)c3cc(Br)ccc3Br)ccc2[nH]1 31721936 TWQJNACNRGIWKP-UHFFFAOYSA-N 444.148 4.802 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1Cl 33624694 ZQIUIWDSMBNLCD-CYBMUJFWSA-N 429.369 4.731 0 40 IJAB O=C([C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCN(Cc2ccccc2)CC1 38850744 UCJCPSHWMMOJSD-NRFANRHFSA-N 446.422 4.550 0 40 IJAB CC[C@@H](C)c1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Br)c1 42783078 JXUIUTOZDVTVJG-INWMFGNUSA-N 442.350 4.804 0 40 IJAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CC(C)(C)C)n3)cn2)cc1 49155239 OHXGAPPZTWGSJZ-IBGZPJMESA-N 435.528 4.576 0 40 IJAB biogenic,in-vitro CN(C)C(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)Cc1cccc(F)c1 72370545 JUQYFMNWAOLENM-IBGZPJMESA-N 438.568 4.909 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c1 84647536 VVGAYPFVRLSYDI-UZLBHIALSA-N 428.529 4.537 0 40 IJAB Cc1ccccc1-c1nc(CN2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)no1 89696905 KMJGPDCFGSQZBB-UXHICEINSA-N 426.561 4.799 0 40 IJAB COC(=O)c1nc(NC(=O)[C@@H](C)c2ccc(C[C@@H]3CCCC3=O)cc2)sc1C(C)C 95473675 LQMCVQGZACFFIG-YOEHRIQHSA-N 428.554 4.707 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc(Cl)c3c(c2)OCO3)S1 96117991 DOXTWLHZNJHHNC-YVEFUNNKSA-N 435.933 4.575 0 40 IJAB C[C@@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)NCc3nnc4ccccn34)c2C1 96856792 ALOOARVTXWDLET-KCGBVJQISA-N 449.514 4.923 0 40 IJAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3cc(C)no3)CC2)on1 100743852 MOFPHSKKHOIXQE-CALCHBBNSA-N 437.544 4.818 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2ON1c1ccccc1 101102719 LSSSCLSZTSZTQM-VXNXHJTFSA-N 441.462 4.667 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)cc3)C2=O)cc1 102749213 GXKIREHZUOTFOE-KMDXXIMOSA-N 446.478 4.666 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 220376019 IVAMWIUCQIZYQY-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222866634 NYEIZPMAEGRIGR-GOSISDBHSA-N 430.589 4.948 0 40 IJAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(Cl)cc4)cc32)cc1 222970752 FBBRRRRFARVXMQ-UHFFFAOYSA-N 436.895 4.569 0 40 IJAB CCc1ccccc1N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c1ccccc1 223472962 YHQGPEDMBQQORR-UHFFFAOYSA-N 430.614 4.775 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C)cc1 223915982 HPLIYSKSRPMVMI-SFHVURJKSA-N 445.401 4.634 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2C)c1 224117637 NKVZDRUOJUNQTA-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccc1 224266507 FTAZLICFMVJRCR-INIZCTEOSA-N 428.941 4.656 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc(C)c1C)[C@@H](C)C(=O)NC1CCCCC1 224702954 OKWCKYBMGDLWAK-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224714253 XSKLJMFQQRWZFG-MRXNPFEDSA-N 436.540 4.584 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2cccc(F)c2)S(C)(=O)=O)cc1 224801373 NRWWEFQSZREQCC-SFHVURJKSA-N 434.577 4.738 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cccc(C)c1 225377627 GCRXXYCIOKZNOS-VWLOTQADSA-N 436.596 4.673 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225586137 FYEXNZFJQGUDTO-WIYYLYMNSA-N 430.976 4.749 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1Cl 225740888 BDONDZWMGKFONC-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)ccc1OCC 225778699 WRLXEROYHBGHOJ-UHFFFAOYSA-N 431.916 4.602 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc([C@H](C)O)cc1 226273283 QWORZNWTWJNHHX-VIFPVBQESA-N 429.108 4.526 0 40 IJAB Cc1cccc(Nc2cc(C)nc([C@H]3CN(C(=O)c4cccc5cccnc45)CCO3)c2)n1 257217368 CYQVVQVLUAYAFR-HSZRJFAPSA-N 439.519 4.599 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4cccc5cccnc45)C3)CCCC2)cc1 257267586 MHYYGPGPYJUEOI-NRFANRHFSA-N 444.575 4.773 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H](c4cc(Nc5nccs5)cc(C)n4)C3)c2c1 257321205 WAPGGBDPXTYLAL-MRXNPFEDSA-N 432.553 4.795 0 40 IJAB O=C1N(Cc2ccccc2)CCC[C@]12CN(CCc1ccccc1)C[C@@H]2c1nccs1 306137959 RLBAMKILNFNPMV-ZEQKJWHPSA-N 431.605 4.594 0 40 IJAB CCc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408546160 CNMZVZYAPOCNJV-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1c(C)cccc1C(C)C 408562630 RADTVLVACQGRRH-UHFFFAOYSA-N 444.597 4.619 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1 408653441 PUSYTRKYKWHHLS-IBGZPJMESA-N 447.462 4.705 0 40 IJAB Cc1ncsc1CN1CCC2(CC1)C[C@H](Cc1cccc(F)c1)N(CC(C)C)C2=O 1615158240 QVCCJAKPYSCRMU-NRFANRHFSA-N 429.605 4.672 0 40 IJAB O=C(O)c1cnc(N2CCc3ccccc3CC2)nc1Cc1c(Cl)cccc1Cl 2037873255 RDPJFURSSNVHKX-UHFFFAOYSA-N 428.319 4.678 0 40 IJAB O=C1S/C(=C/c2coc3ccccc3c2=O)C(=O)N1Cc1ccc(Br)cc1 1101158 MNTBJEWEQYQTMQ-RQZCQDPDSA-N 442.290 4.792 0 40 IJAB Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1C 2264796 QCLMRXPLJWETKW-UHFFFAOYSA-N 428.517 4.606 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sccc23)sc2c1CCCC2 2679462 YKWMHAULVLPIBT-UHFFFAOYSA-N 447.607 4.848 0 40 IJAB Cc1ccc(CN(C)Cn2nc(-c3c[nH]c4ccccc34)n(C[C@H]3CCCO3)c2=S)o1 3397091 FQPVSDWGAIZWPP-QGZVFWFLSA-N 437.569 4.732 0 40 IJAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1 8093778 YCOVAFRNQQAYKQ-KRWDZBQOSA-N 429.586 4.649 0 40 IJAB C[C@@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)c1nc2ccccc2c(=O)[nH]1 8720146 BATTXCBDKLJLII-LLVKDONJSA-N 427.327 4.929 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc3c(C)nn(CC(C)C)c3s2)N2CCCC2)cc1 8745753 UMLNSEPBGBOSMB-OAQYLSRUSA-N 440.613 4.638 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3Cl)c(=O)c3nc(C)sc23)cc1OC 8955743 WUUSXVNTIGYWJU-UHFFFAOYSA-N 427.913 4.547 0 40 IJAB Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2F)cc1 9238162 GICYIEITCMBFEN-NHCUHLMSSA-N 445.523 4.790 0 40 IJAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)nc2c1 9427636 ZDQLCUYZXHMWIK-INIZCTEOSA-N 443.594 4.729 0 40 IJAB COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)S(=O)(=O)c1ccc(C)cc1 9487425 ZPGYERRXBUVNGR-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Cl)cc12 9524470 VEVNXOADTPNPEO-HLIPFELVSA-N 437.348 4.717 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1ccc(-n3cccn3)cc1)CC2 9823994 UBEQRAZWXGFHKZ-AREMUKBSSA-N 439.515 4.677 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1cccs1 9926133 SGZWUCMFLABQRH-LJQANCHMSA-N 448.363 4.580 0 40 IJAB CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2ccccc2)n2c(nc3ccccc32)N1 10060185 FTZGBFQVEWGCTA-SANMLTNESA-N 449.558 4.674 0 40 IJAB CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CC1 11903345 LTFDKZPDNWTIFG-UHFFFAOYSA-N 430.574 4.521 0 40 IJAB COc1ccc2cc(C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(C)nc2c1 12393328 LBFRGZAMXXEHJC-UHFFFAOYSA-N 443.469 4.529 0 40 IJAB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(Cl)c(Cl)c1)C(F)(F)F 12412265 IRMSFQRVUKKHPK-QGZVFWFLSA-N 435.229 4.657 0 40 IJAB Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc(-c3ccccc3)cs2)n1 12441774 CEAVMWFVZCXKJQ-UHFFFAOYSA-N 427.489 4.607 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCSCc2cccs2)cc1 12507953 VJLZGAFQHGDSHK-UHFFFAOYSA-N 446.619 4.521 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(SC(F)F)cc2)n(C[C@@H]2CCCO2)c1C 12520402 MKIZCDMBNLWGSI-HNNXBMFYSA-N 427.542 4.724 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1ccc(C(C)(C)C)cc1 12824659 PLNBOFDNULCHHZ-INIZCTEOSA-N 434.627 4.662 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1cccc(Cl)c1 12870965 IFWUQLNPOWEUAK-GOSISDBHSA-N 446.935 4.633 0 40 IJAB O=c1c2ccccc2nc(SCCCO)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F 13010342 FWERAGHPFUOCOF-UHFFFAOYSA-N 448.388 4.898 0 40 IJAB CCOC(=O)c1sc2nc([C@H](C)SCc3ccccc3OCC)[nH]c(=O)c2c1C 13018221 FJNWGVCJYRHSNP-ZDUSSCGKSA-N 432.567 4.863 0 40 IJAB COc1ccc(C(=O)Cn2c(SCC(=O)OC3CCCCC3)nc3ccccc32)cc1 13082954 MBKWGRYPYNIUSY-UHFFFAOYSA-N 438.549 4.896 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NC4CCCCC4)n12)CC[C@H](C)C3 13499775 ZAYYCQZEIVXZPC-ZDUSSCGKSA-N 443.642 4.567 0 40 IJAB O=C(CSc1nc(-c2ccccc2Cl)nc2c1cnn2-c1ccccc1)NC1CC1 13561689 WKGUZVSYYHLUCS-UHFFFAOYSA-N 435.940 4.507 0 40 IJAB O=C(NCc1cccc(Cl)c1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579400 HKUBVANSBQGPQU-UCQKPKSFSA-N 429.907 4.909 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)c(OC)c1 13847205 BLERJSTVQKFMHB-UHFFFAOYSA-N 439.415 4.503 0 40 IJAB Cc1n[nH]c(C)c1NC(=O)CN(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 14142249 VZYXMZQAAMENNE-UHFFFAOYSA-N 448.958 4.603 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccccc2)c1 14246439 IXLXRIVYZMLHJM-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COC(=O)c1ccc(Oc2ccc(Cl)cc2NC(=O)COc2ccccc2OC)cc1 14250379 RZNHHAAIDQQOOS-UHFFFAOYSA-N 441.867 4.945 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(Cl)cc1 14273579 NNQOSIPPBUCRIK-UHFFFAOYSA-N 444.318 4.801 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)c1cnn(-c2ccccc2)c1C(F)(F)F 14802667 IFPCTANEVIFAFL-UHFFFAOYSA-N 448.832 4.924 0 40 IJAB CCOCCCNC(=O)c1c(NC)sc(C(=O)c2ccc(C3CCCCC3)cc2)c1N 15911322 HQXQNWXTEBDCKZ-UHFFFAOYSA-N 443.613 4.807 0 40 IJAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 16362562 GXCSRAXEULAAIF-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB c1ccc2sc(N3CN(C[C@@H]4CCCO4)CN(c4nc5ccccc5s4)C3)nc2c1 17101634 MQZZIMWCUWUSLP-INIZCTEOSA-N 437.594 4.586 0 40 IJAB Cc1nc2cc(C(=O)N3CCC[C@@H](C(=O)Nc4ccccc4)C3)ccc2n1-c1ccccc1 17822501 XLNQDWJBUQNCSL-OAQYLSRUSA-N 438.531 4.825 0 40 IJAB CCCOc1ccc([C@H](C)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1OCCC 18108813 VLFUWHRPWORCQQ-AOMKIAJQSA-N 442.581 4.945 0 40 IJAB COc1ccccc1-c1ccc(CN2CCC[C@H]([C@@H](NC(C)=O)c3nccs3)C2)cc1 19020990 QLGIEBAFAJBLPT-XUZZJYLKSA-N 435.593 4.908 0 40 IJAB CCCc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(F)c2)n1 19525642 NXUHNJIADOXDJE-QFIPXVFZSA-N 448.542 4.853 0 40 IJAB COc1ccc(C(=O)N2CCC(c3noc4nc(C)cc(C(F)(F)F)c34)CC2)s1 19569091 FBKQECWIPRLXLC-UHFFFAOYSA-N 425.432 4.640 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3nccc4ccccc34)C2)n1 19694018 WRRJQEQCGSWRRD-NRFANRHFSA-N 437.547 4.778 0 40 IJAB O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(c2ccccc2F)CC1 20488253 JCBIMXNTVUZGII-UHFFFAOYSA-N 429.539 4.741 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1CC 23119009 VMVPDQOHGXLZTE-UHFFFAOYSA-N 448.548 4.541 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 27161247 KBNSSVQXCUFXCJ-QPPBQGQZSA-N 438.543 4.830 0 40 IJAB Cc1ccc(C)c(OCC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c1 35429409 DWAOECKLDWFBJJ-UHFFFAOYSA-N 449.532 4.523 0 40 IJAB Cc1ccc(-c2csc(NCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)s1 36393124 WWVZANSOCRRLGH-UHFFFAOYSA-N 444.601 4.860 0 40 IJAB CCn1ncc([C@H](C)NC(=O)c2cc(C3CC3)nc3onc(-c4ccc(OC)cc4)c23)c1C 36619060 MASIPVTUMGGBOU-AWEZNQCLSA-N 445.523 4.792 0 40 IJAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 38204672 IWCJUWHMKQRUET-YVLHZVERSA-N 431.311 4.644 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39771976 FWASEROHCUYZHP-UHFFFAOYSA-N 445.966 4.860 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2ccccc2OCC)C1 44803832 RKEVVJWVFPTKTD-GOSISDBHSA-N 434.540 4.672 0 40 IJAB Oc1ccc2c(c1)Oc1ncnc(NCCCn3ccnc3)c1[C@H]2c1ccccc1Cl 44928709 UHPIRWWWTSCOTL-FQEVSTJZSA-N 433.899 4.820 0 40 IJAB CN(C)C(=O)c1ccc(CNC(=O)COc2ccc(Cl)cc2C2CCCCC2)cc1 48340959 HEYXKFHHXUMUPI-UHFFFAOYSA-N 428.960 4.785 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cccc(Cl)c2)cc1 59475281 UWUSCKHVHRESOR-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2cccc(C(F)(F)F)c2)c1 67246304 FYQDELODMQRZBO-UHFFFAOYSA-N 430.430 4.570 0 40 IJAB CC[C@@H]1CCCCN1c1cc(SCC(=O)Nc2cccc(Br)c2)ncn1 67255861 UVEBUMQIYOGZPE-MRXNPFEDSA-N 435.391 4.739 0 40 IJAB O=C(NCC1(c2ccc(Cl)cc2Cl)CCOCC1)c1cncc(Br)c1 69484278 FJHJFXZEEKATLN-UHFFFAOYSA-N 444.156 4.629 0 40 IJAB O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1ccc(Sc2ccccn2)cc1 70037343 WSRZCHPASZHVEP-UHFFFAOYSA-N 432.549 4.791 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc3cc[nH]c3c2)C12CCCCC2 72324404 MTEMFLZTCJCAJS-HSZRJFAPSA-N 431.536 4.695 0 40 IJAB biogenic COc1ccc2c(c1)C=C(C(=O)N1CCC[C@H]1c1cc(Nc3ccccn3)cc(C)n1)CO2 72372598 GYSSVTAVEWYBLO-QHCPKHFHSA-N 442.519 4.677 0 40 IJAB COc1ccc2cc(C(=O)N3CCC[C@@H](c4nnc(-c5ccccc5F)s4)C3)[nH]c2c1 77197916 YSLXAUKOZOZYPQ-OAHLLOKOSA-N 436.512 4.854 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@@H]2CCO[C@@H](C(C)(C)C)C2)c1 95449940 LSEHVSPTTKTPLA-ZJSXRUAMSA-N 447.579 4.931 0 40 IJAB NC(=O)c1ccc2[nH]cc(C3CCN(Cc4ccc(F)c(Br)c4)CC3)c2c1 95466732 OSMVESHUEABRRR-UHFFFAOYSA-N 430.321 4.548 0 40 IJAB CC(=O)N1CCC2(CC1)C[C@H](CC(=O)N[C@H]1CCCc3ccccc31)c1ccccc1O2 96156853 MLMZAQQDVHZGOO-URXFXBBRSA-N 432.564 4.518 0 40 IJAB Ic1cccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c1 96193795 PGHVOVJTIPETAE-UHFFFAOYSA-N 444.257 4.871 0 40 IJAB CC(C)(C)c1ccc(COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100390751 DMDBBDWBDWNMJW-DHNNRRLOSA-N 429.516 4.653 0 40 IJAB C[C@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)[C@H]1C[C@@H]2CC[C@@H]1C2 100562732 OELLNEOIZQVBDK-XOSAIJSUSA-N 428.458 4.970 0 40 IJAB CCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102758645 GIVHQZBGYVLNFQ-XPWALMASSA-N 448.906 4.790 0 40 IJAB C[C@H](NC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F)[C@H]1C[C@H]2CC[C@H]1C2 104738583 IZSJLZXGFYQSGR-ZJQBRPOHSA-N 446.395 4.859 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)cc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220690584 ZBJFCRUMYNZRAC-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699331 YIBCUVDPRRLRMA-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1 222766595 DDHNKKCZOQUAPC-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 223077703 UBGAGJZGYIOPCQ-UHFFFAOYSA-N 448.906 4.592 0 40 IJAB COc1cccc(NC(=O)c2cc(N(C)S(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 224340532 NODNNAKFFFWFNE-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3)oc12 224543586 UVAWZZMOKFMPEO-UHFFFAOYSA-N 440.452 4.634 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 224553066 RGVLWZVQJMRAHO-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224795039 HNMDCSNJMZKXSO-AREMUKBSSA-N 428.576 4.702 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1c(Cl)cccc1Cl)S(C)(=O)=O 224927725 XZTMVOHWUYNBRV-UHFFFAOYSA-N 437.433 4.871 0 40 IJAB COc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224955676 ALXXVSHFLGJBSJ-IBGZPJMESA-N 440.609 4.654 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1Cc1ccncc1 225007933 DNARVAKPHNIGSP-RPWUZVMVSA-N 431.609 4.858 0 40 IJAB CCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 225167723 MOBWMNKGTRLQSY-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 225216537 UTIXYUYDDCHEGH-XMMPIXPASA-N 440.559 4.769 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 225236185 KZGMPIUPWCOOCM-MOPGFXCFSA-N 430.589 4.781 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225517741 KGHFPLKCOQWIRO-GOSISDBHSA-N 433.017 4.824 0 40 IJAB COc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C(C)C 225661056 QNHNUQAEMLDYEV-UHFFFAOYSA-N 444.597 4.944 0 40 IJAB CCCCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 225856718 XTYLLTGAVONODR-UHFFFAOYSA-N 446.594 4.655 0 40 IJAB COc1ccc(C2(NC(=S)Nc3cccc(N4CCCC4=O)c3)CCCC2)cc1OC 225870516 JFQFTOJDWMHVCK-UHFFFAOYSA-N 439.581 4.587 0 40 IJAB Cc1cc(Nc2cccc(F)c2)cc([C@H]2CCN(C(=O)CCCn3nc(C)cc3C)C2)n1 257278602 OCWSABYKZSKDIN-FQEVSTJZSA-N 435.547 4.882 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260832705 LKXXPSQJKZNFEG-NTKDMRAZSA-N 442.625 4.604 0 40 IJAB COc1ccc(N(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 408627961 RYKGAXJIBRZRBV-UHFFFAOYSA-N 435.904 4.892 0 40 IJAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 408654255 KHVLMGCMHPNVQJ-LRGYGIHKSA-N 445.437 4.732 0 40 IJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408679856 LZTUFNCVKIBDKY-QFIPXVFZSA-N 442.512 4.731 0 40 IJAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)NC1=S 409004948 CMGFRIRZYHBRTM-PXNMLYILSA-N 437.348 4.659 0 40 IJAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 409231251 IUDADLJLLCBHPQ-LDADJPATSA-N 429.314 4.639 0 40 IJAB CCCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 409265629 UGZGSDMQUKEGPH-UHFFFAOYSA-N 442.503 4.516 0 40 IJAB Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2C=O)c1C 409266739 RBVFCLDCCWVIGA-UHFFFAOYSA-N 441.119 4.658 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O 409341760 FVIPZXHCURSUID-QGMBQPNBSA-N 425.897 4.805 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C[C@H](C)c2ccccc2)CC1 585166187 OZNHZARCXRHHPN-QFIPXVFZSA-N 427.592 4.923 0 40 IJAB COc1ccccc1CN1CCC(Cc2ccccc2-c2cccc(F)c2)(C(N)=O)CC1 585166458 BCDONJSGWIBMOW-UHFFFAOYSA-N 432.539 4.812 0 40 IJAB COCC(=O)N1CCC[C@H](Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)C1 585262915 PAXVPRBERSMVTH-QGZVFWFLSA-N 440.544 4.515 0 40 IJAB COc1ccc([C@@H](NC(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)C(C)C)cc1 604418605 GMUJZEKBCBFKBT-DEOSSOPVSA-N 449.599 4.927 0 40 IJAB CC(C)COC(=O)NC[C@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)CO1 2056225560 QUUJGUAJWYJQNH-HXUWFJFHSA-N 442.522 4.849 0 40 IJAB CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1CCCC2 846870 ATSDUCZFOXMCKF-UHFFFAOYSA-N 438.343 4.584 0 40 IJAB CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O 987434 YNXHJEKYJWWPFT-KGENOOAVSA-N 438.549 4.676 0 40 IJAB O=C(c1ccc(F)cc1)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1 1377047 MKMWGOMPSIOWMS-UHFFFAOYSA-N 436.556 4.549 0 40 IJAB CCOc1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)cc1 2716588 FQHJJGPOOPFUTA-UHFFFAOYSA-N 444.531 4.610 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1c(Cl)cccc1Cl 3584884 CVCVBNMBHLJEAB-UHFFFAOYSA-N 448.272 4.700 0 40 IJAB CCCCn1c(SCC(=O)N2c3ccc(F)cc3CC[C@H]2C)nc2ccccc2c1=O 6481656 ZTLADHVDVGDCKW-MRXNPFEDSA-N 439.556 4.796 0 40 IJAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N1CCc2ccccc21 8755153 FEZHEJMBSVJEDE-UHFFFAOYSA-N 443.934 4.620 0 40 IJAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O 8886511 PVOLNMIWJNMQRX-MUUNZHRXSA-N 449.510 4.913 0 40 IJAB Cc1ccccc1NC(=O)Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 9233964 OYMZDPJPAOSPPL-UHFFFAOYSA-N 429.545 4.951 0 40 IJAB COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1S(=O)(=O)c1ccccc1 9404352 KCRQWTHIXQZDKL-OAQYLSRUSA-N 426.925 4.889 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 9620089 PYBXUEUUDTVOHN-CQSZACIVSA-N 441.940 4.654 0 40 IJAB O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc3ccccc3c2)cs1 9641112 QCVOFTCXQRUQPV-UHFFFAOYSA-N 446.488 4.630 0 40 IJAB Cc1cccc(Nc2nnc(SCC(=O)Nc3ccnn3C3CCCC3)s2)c1C 9672579 SPJHLEUTCITPBP-UHFFFAOYSA-N 428.587 4.941 0 40 IJAB CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)c1cc(C2CC2)nn1-c1ccccc1 9766161 OJUIFBFADHXLOJ-UHFFFAOYSA-N 427.508 4.851 0 40 IJAB O=C(c1ccccc1Cl)n1nc(NCc2cccs2)nc1NCc1cccs1 9907561 VVVSSZMBAMWPBF-UHFFFAOYSA-N 429.958 4.967 0 40 IJAB CCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 10253102 OZDHVNFZGPGRBP-UHFFFAOYSA-N 436.558 4.938 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2C)cc1 10314212 PZJVLEHCEPGMEH-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB Cc1ccc(-c2csc(-n3nc(C)cc3NC(=O)/C=C/c3ccc4c(c3)OCO4)n2)cc1 12441903 ZEWXCJSNPPNBAX-UXBLZVDNSA-N 444.516 4.993 0 40 IJAB O=C([C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1)N1CCCCC1 12595200 WQKUFOHAKRYIIU-DEOSSOPVSA-N 429.568 4.837 0 40 IJAB Cc1nc(C)c(C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2cc(O)nc(C(C)C)n2)s1 12671174 VABQRUFFEZSOFR-GOSISDBHSA-N 435.553 4.574 0 40 IJAB O=C(CCc1nnc(-c2ccsc2)o1)Nc1ncc(Cc2cc(F)cc(F)c2)s1 12823528 YCLQEVFEDZNUEE-UHFFFAOYSA-N 432.477 4.695 0 40 IJAB COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3cccs3)c2N1 12847714 DABBBHFHQJBZRB-NVXWUHKLSA-N 436.459 4.544 0 40 IJAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccccc2)nc2ccccc12 12948952 ZIVJMSUPPFOZSO-UHFFFAOYSA-N 434.499 4.801 0 40 IJAB CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(Cl)cc12 13629217 CPAFIJLYVCPFFV-NIJIEXERSA-N 440.927 4.916 0 40 IJAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1cccc(Br)c1 16096305 PDDJBDYKLXZSHT-UHFFFAOYSA-N 425.529 4.666 0 40 IJAB COc1cc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)ccc1OC1CCCC1 19021099 KOBGVRSBYBPDAK-UHFFFAOYSA-N 440.559 4.783 0 40 IJAB COc1cccc([C@H]2CN(C(=O)C(C)(C)C)[C@@H]3CCN(Cc4ccccc4OC)C[C@H]23)c1 19081655 KMEWTAICPKAPPU-WXFUMESZSA-N 436.596 4.566 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccccc3F)no2)CCN(Cc2ccsc2)CC1 19530215 WACHDTXBAZTYTL-UHFFFAOYSA-N 428.529 4.930 0 40 IJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20107264 GMOWMQXVZLOGFE-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3cccc4ccccc34)ccc21 22505402 WOTMGEASRNGYFQ-UHFFFAOYSA-N 437.565 4.654 0 40 IJAB CC(C)c1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)n1C1CC1 24836316 XRQDHAJSSUEOQU-QGZVFWFLSA-N 432.977 4.703 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1Br 30755050 BGXYQRIDCKRSLT-NRFANRHFSA-N 446.366 4.834 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 32204091 IGRWNEKCPDWWOC-UHFFFAOYSA-N 433.489 4.726 0 40 IJAB Cc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 32641053 XBLIPABNJDUCIZ-MSOLQXFVSA-N 441.405 4.577 0 40 IJAB Oc1nc(SCc2cccc(Br)c2)nc2c1CN(Cc1ccccc1)CC2 33287241 GFJHGYFHINTNFE-UHFFFAOYSA-N 442.382 4.795 0 40 IJAB CCCNCc1ccc(Oc2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)c(OC)c1 36611733 KIDGHPORFKXQLM-UHFFFAOYSA-N 434.323 4.840 0 40 IJAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2)cc1 36808975 YDBSTJOVFWDYDV-UHFFFAOYSA-N 444.560 4.988 0 40 IJAB O=C(c1ccccc1Br)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 38518888 UPIHARAOBIZYIA-UHFFFAOYSA-N 430.277 4.658 0 40 IJAB Cc1ccccc1C(=O)NCCC(=O)Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1 48279035 IDFYKXCSRPWVGV-UHFFFAOYSA-N 434.446 4.575 0 40 IJAB Fc1cccc(-c2nnc([C@H]3CC34CCN(Cc3nc(Cc5ccccc5)no3)CC4)o2)c1 71890578 IIADKKKNOPSJED-HXUWFJFHSA-N 445.498 4.619 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C[C@H]2C=CCC2)CC1 72345195 HHRRXHWDYPGAKD-QFIPXVFZSA-N 430.592 4.997 0 40 IJAB CN1CCC(C(=O)N2CCC[C@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)CC1 72350390 FGZGHHXBBANYJO-IBGZPJMESA-N 431.502 4.815 0 40 IJAB Cc1ncsc1C(=O)N1CCC([C@]2(C)CCCCN(CCc3ccccc3)C2=O)CC1 72371983 XVIQFEZCJWJIRM-VWLOTQADSA-N 439.625 4.565 0 40 IJAB CC(C)c1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)cc1 90610314 JGLGLPCDSYODGK-UHFFFAOYSA-N 429.513 4.587 0 40 IJAB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)c(OC)c1 96221177 NBDRTDKZCYFVDR-IBGZPJMESA-N 444.439 4.624 0 40 IJAB biogenic COc1ccc(-c2c/c(=N/[C@@H](CCSC)C(=O)O)c3cc(C)c(C)cc3o2)cc1OC 101094446 MZOJDDAAHPPERT-BVHWPRFASA-N 441.549 4.841 0 40 IJAB Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc(C)c1Cl 102086242 WBHQJCHHXFAAQF-HJEMKOJISA-N 447.918 4.734 0 40 IJAB C[C@H](NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)[C@H]1C[C@H]2CC[C@H]1C2 102640489 ODIIVLYKLUMYRF-NXNVCVFFSA-N 428.458 4.970 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(OC)c(Cl)c3)C2=O)o1 107677938 CHDNNQUAEGRNET-VGOFMYFVSA-N 442.276 4.618 0 40 IJAB CCc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 107711933 ZCCHJJYOUWJILR-UHFFFAOYSA-N 444.940 4.964 0 40 IJAB C[C@@]1(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccccc4)s3)c2)C[C@H]2C=C[C@H]1C2 108507579 INXWFYMJHLYLQB-VRXSFPRUSA-N 430.533 4.998 0 40 IJAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(C)cc1C 219009318 SZBWVOYAIPKVJV-QFIPXVFZSA-N 449.016 4.625 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O 220045681 CIGKGBCCIQSGJV-UHFFFAOYSA-N 428.476 4.542 0 40 IJAB CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 222806724 IAQRJLUZBWWOCU-RTBURBONSA-N 427.913 4.686 0 40 IJAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1C(C)C 223341674 ZNJJFHVNXVLGTJ-AWEZNQCLSA-N 438.977 4.643 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)cc1 223868467 FXZDICWZTALWDS-DHIUTWEWSA-N 430.508 4.894 0 40 IJAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223869090 CKJXTKHSYGGLNO-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2nnc(SCc3ccccc3)s2)c(OC)c1OC 224329163 YRILCPYQRQJBNT-ZRDIBKRKSA-N 443.550 4.508 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)[C@H](C)C(=O)NCC(C)C)c1 224447892 VDEVANBHOBAUFC-OAQYLSRUSA-N 438.612 4.941 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1 224579540 AHAUYUKMEDJAAU-RPWUZVMVSA-N 441.560 4.512 0 40 IJAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1C1CCCC1 225031954 MVULOEQZTFWOGT-GOTSBHOMSA-N 446.576 4.574 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 225370379 MDBMSOZYIYNZCN-WOJBJXKFSA-N 448.563 4.559 0 40 IJAB Cc1cccc(C)c1NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225838046 DNOVYDQDSBWSGR-UHFFFAOYSA-N 447.276 4.529 0 40 IJAB COC(=O)c1cc(Br)c(OCc2cccc(Br)c2)c(OC)c1 226326294 KVTMOYJUUBWMNX-UHFFFAOYSA-N 430.092 4.586 0 40 IJAB COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(I)c1 226333780 KMZAMZXLWCAZAG-WEVVVXLNSA-N 428.653 4.710 0 40 IJAB CCCOc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc1 254512387 MBMGMABDBCSVHY-UHFFFAOYSA-N 447.491 4.554 0 40 IJAB COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4O)ccc1OCc1c(C)noc1C 257296516 RDEKCNMIPRNZRS-RPMDWDEOSA-N 427.541 4.754 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1 408596061 NTGPYBNKQBAMHY-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB COc1ccc(OC)c(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)c1 408634353 UQYCSJQTITVLHW-MFOYZWKCSA-N 448.884 4.634 0 40 IJAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCC3)c3ccccc23)C1=O 409123251 BCRPYJZVMOXXBV-MOSHPQCFSA-N 425.554 4.537 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1O 409137883 XBNFZPRBYVDJDC-SFQUDFHCSA-N 448.338 4.832 0 40 IJAB Cc1ccc(OCc2nn(CC(=O)Nc3ccc(Br)cc3C)c(=S)o2)cc1 409166807 GFMBOAIFDDFYNW-UHFFFAOYSA-N 448.342 4.803 0 40 IJAB Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCCCC2)c1 409208019 AGLGBKDNBUIIPP-UHFFFAOYSA-N 434.609 4.856 0 40 IJAB O=C(NCCCNC(=O)c1[nH]c2ccccc2c1Cl)c1[nH]c2ccccc2c1Cl 583042274 KYVWPGOJOQSNAJ-UHFFFAOYSA-N 429.307 4.506 0 40 IJAB O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 600790 KIFXOXSGYMUANJ-UHFFFAOYSA-N 429.951 4.896 0 40 IJAB in-vivo COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1 859853 IBRKSMQCUWTJRM-UHFFFAOYSA-N 425.510 4.552 0 40 IJAB COc1ccccc1NC(=O)c1c(NC(=O)CN(C)C)sc2c1CC[C@H](C(C)(C)C)C2 1017533 RICWSWDTYPSAFS-HNNXBMFYSA-N 443.613 4.660 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccc(F)cc3)cc2c1 1327339 LDDPGSNPARSQKH-UHFFFAOYSA-N 437.496 4.972 0 40 IJAB Cc1ccc(N(C(=O)COc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1469787 CNTAERISDHEXBC-UHFFFAOYSA-N 429.925 4.758 0 40 IJAB COc1cc(C(=O)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc(OC)c1OC 2140579 JMSKKNWHNOCILA-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(F)(F)F)cc1 2661375 JONNTACATBRJJZ-UHFFFAOYSA-N 428.366 4.939 0 40 IJAB O=C(CSCC(=O)N1CCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 2723408 XVPDOBROUYJVOK-UHFFFAOYSA-N 437.590 4.771 0 40 IJAB CCOc1ccc(Nc2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)s2)cc1 3273334 NZTZNTNZYAPFIR-CQSZACIVSA-N 426.567 4.750 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1 3274691 HTDOVPGRSRNAGE-UHFFFAOYSA-N 440.550 4.632 0 40 IJAB Cc1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 3597989 MPDUMAHIRSOFLL-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB O=C(NCc1ccccc1Cl)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 8790808 IAOLOVVKVVETAQ-UPVQGACJSA-N 441.918 4.608 0 40 IJAB biogenic Cc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)CCC(=O)N5)c(=O)c23)cc1C 9365803 SINWYEYNSUOPGA-UHFFFAOYSA-N 443.528 4.509 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@H](CN(C)C)c3ccccc3)cc12 9385748 JWCJFPMNKYBGRP-OAQYLSRUSA-N 436.556 4.626 0 40 IJAB COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCc1ccccc1 9441459 ORRFPVFCOAFAGS-DEOSSOPVSA-N 443.503 4.541 0 40 IJAB CCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccccn2)c1 9453315 NQALKFGUIXXYPG-QFIPXVFZSA-N 430.435 4.866 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2-n2cccc2)cc1 9738291 HYLGWTSNRXWJIE-UHFFFAOYSA-N 425.558 4.568 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1CCc1cccs1 9948904 QBJYFTMHCLTKFN-UHFFFAOYSA-N 437.594 4.575 0 40 IJAB Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(C(C)C)C(C)C)CC2=O)c1 12062023 VLWHZFNSLJVBPT-FQEVSTJZSA-N 432.568 4.511 0 40 IJAB CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(CC)CC)CC2=O)cc1 12062078 ONFYTOQPHTUDGC-OAQYLSRUSA-N 446.595 4.768 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)C3CCCC3)C1)N2 12181810 FLRHCVDZHUGEJM-XYJFISCASA-N 426.527 4.897 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1ccccc1 12636344 SLMCVNBKQCYCIY-HXUWFJFHSA-N 440.956 4.638 0 40 IJAB CC(C)(C)C(=O)Nc1cccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c1 12777352 VGZYLWPLWIDDPE-OUKQBFOZSA-N 433.552 4.562 0 40 IJAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2=O)cc1C 13944226 MJQFSBZRYHIGCW-HNNXBMFYSA-N 426.929 4.581 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 17095539 CGGIHUPNNZIPFV-UHFFFAOYSA-N 427.551 4.517 0 40 IJAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)cc1 17098455 AQWFNSCGJAIGBI-UHFFFAOYSA-N 433.512 4.557 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 17178273 YYSSEGGMHGXNHB-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18322904 ISKXHKDXRCKRJA-TXFWVUOCSA-N 437.495 4.685 0 40 IJAB CCc1cc(C(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c34)CC2)on1 19522710 VNDKKGSOFOCRCU-UHFFFAOYSA-N 436.434 4.935 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)o1 19694370 BUZKLZXTURWGFX-LJQANCHMSA-N 439.947 4.835 0 40 IJAB Cc1nc([C@H]2CCCCN2Cc2cn(C)c3ccc(F)cc23)ncc1C(=O)N1CCCCC1 19765709 YDEYMHCUSPOUCG-XMMPIXPASA-N 449.574 4.769 0 40 IJAB CCn1c2ccccc2c2cc(CN3CCN(C(=O)COc4ccccc4)CC3)ccc21 19840631 MLMYQKCXZDBEAV-UHFFFAOYSA-N 427.548 4.538 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccccc3)c(Cl)c2)cc1 20044649 ZAAWZNBKLBIMQU-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O 20494071 CEOOINRWCHZUKW-GOSISDBHSA-N 440.540 4.591 0 40 IJAB COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1 20528877 HZQYKPHNMZWZDF-UHFFFAOYSA-N 443.975 4.604 0 40 IJAB Cc1cc2nc(CSc3nc4ccc(NC(=O)c5ccccc5)cc4s3)cc(=O)n2o1 20583363 HVCQRQOCPOOXGB-UHFFFAOYSA-N 448.529 4.750 0 40 IJAB O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2 20736250 CGLZMINHSFCUDK-XMMPIXPASA-N 425.532 4.845 0 40 IJAB CCC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)ccc3OC)cc2s1 21595393 UNHNQLSZXROLQX-UHFFFAOYSA-N 434.315 4.668 0 40 IJAB O=C(c1cccc(N2C(=O)CCC2=O)c1)N(Cc1ccco1)c1nc2ccc(F)cc2s1 22896356 DUPQJTISHKSWEW-UHFFFAOYSA-N 449.463 4.529 0 40 IJAB CC[C@H]1CCCCN1C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C 23046395 RMFCPRDLWAXMOK-IBGZPJMESA-N 434.540 4.627 0 40 IJAB COc1cccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C)cc2)c1 23119238 XOPOWZXCFBLBSS-JOCHJYFZSA-N 449.528 4.643 0 40 IJAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 24470624 KANMEJUMZGPLDS-UHFFFAOYSA-N 440.468 4.793 0 40 IJAB CC(=O)Nc1nc(COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cs1 25394031 AKKRDUSNKSIEBD-UHFFFAOYSA-N 436.415 4.616 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCO[C@@H](c2ccccc2)C1 27907705 QZFAOALOHLSBGZ-RUZDIDTESA-N 439.515 4.762 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)Nc1cc(Cl)ccc1C(=O)N1CCCC1 32931712 KPVYBRHJXRMSQM-UHFFFAOYSA-N 425.941 4.881 0 40 IJAB CC(C)(C)NC(=O)c1ccc(NC(=O)c2nc(NCc3ccccc3)ncc2Cl)cc1 32932289 RODDUVKOEFJCAD-UHFFFAOYSA-N 437.931 4.523 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccccn2)cc1 35290447 AYHJBZULOREFGX-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB COc1ccc(Nc2ccccc2C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 36392443 NWDLZPLEPRGTIR-UHFFFAOYSA-N 429.520 4.604 0 40 IJAB COc1cc(Cl)c(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC 36394155 KDJCNMKKSPFQHL-MSQNUCTKSA-N 448.991 4.653 0 40 IJAB O=C(Nc1ccc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)s1)C1CC1 40032315 RJRHHKDPPAROEJ-CQSZACIVSA-N 427.551 4.532 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccccn1)c1ccc(CNC(=O)c2cccs2)cc1 40130548 FXAVBFJLIQFQAT-HSZRJFAPSA-N 427.529 4.593 0 40 IJAB COc1c(C)cnc(CN(C)C(=O)c2ccccc2SCc2c(C)noc2C)c1C 58166380 CWPHALQSNNGYFV-UHFFFAOYSA-N 425.554 4.876 0 40 IJAB CCCN(C(=O)COc1ccc2c(c1)CCC(=O)N2)[C@@H](C)c1ccccc1Br 59120248 WPZDRGUJBONWKJ-HNNXBMFYSA-N 445.357 4.712 0 40 IJAB O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(OC(F)(F)F)cc1 67293349 QXKQKJABDXLZNQ-MEFGMAGPSA-N 441.365 4.917 0 40 IJAB CCOc1cc(C(=O)OC)cc(NC(=S)Nc2ccc(OC)c(Cl)c2)c1OCC 71761827 CNFIKGNQCVSHRM-UHFFFAOYSA-N 438.933 4.742 0 40 IJAB S=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cccc2nccnc12 72314572 LCGMHSUTYDBZBT-DEOSSOPVSA-N 437.572 4.898 0 40 IJAB Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)NCc4cc(F)cc(F)c4)C3)nn2)cc1C 72328344 AEQZOEUHEVCVEE-HXUWFJFHSA-N 436.506 4.571 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1ccc(OC)c(OC)c1 72370599 PMOKZHHFBMGGRY-SFHVURJKSA-N 438.593 4.875 0 40 IJAB Cc1cnc(Nc2cccc([C@@H]3CCCN3S(=O)(=O)c3ccc(C)c(F)c3)n2)s1 72375324 FSIQGZOOPKNIHV-SFHVURJKSA-N 432.546 4.563 0 40 IJAB COc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)s1 89481824 WGZGUQOCFWQBRL-MRXNPFEDSA-N 426.567 4.576 0 40 IJAB C[C@@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2cccc(F)c2)[C@@H]1C(=O)c1ccccc1 100637378 ATKPPXARVSMIPU-QRXMYIDTSA-N 430.475 4.631 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 137889906 VWCIYGPHGXASEG-STEAMIEHSA-N 441.549 4.894 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2C)cc1 216385586 GNYURUWGXNWTFI-DEOSSOPVSA-N 434.561 4.912 0 40 IJAB CC(C)Oc1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220434955 DAHRZCWSYGOCCT-CYBMUJFWSA-N 445.368 4.574 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccccc1F)S(C)(=O)=O 220598265 NXMUREDVYPXZPD-FQEVSTJZSA-N 442.512 4.801 0 40 IJAB CC[C@@H](NC(=O)CSCc1ccc(Cl)cc1Cl)c1ccc(S(C)(=O)=O)cc1 222729204 ZPSNISHCYUEELA-GOSISDBHSA-N 446.421 4.898 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 222851175 ZRHUCXGLRRBGJR-NRFANRHFSA-N 449.016 4.773 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1 223149917 BZTRIUZVTCNGCD-SFHVURJKSA-N 427.759 4.743 0 40 IJAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)Cc1ccc(Cl)cc1Cl 223646552 CFTJIEHHXNUUAG-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl 224304448 PIJFIQCMKKHSLC-SFHVURJKSA-N 448.966 4.664 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(F)cc3)c(Cl)c2)cc1 224404234 CSOVBENEQNIAHH-UHFFFAOYSA-N 446.931 4.561 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 225193282 JYCPECZCOZQFQA-OALUTQOASA-N 430.976 4.668 0 40 IJAB CS(=O)(=O)N[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 225951488 RZQALQXDNWHGQE-NRFANRHFSA-N 444.940 4.751 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)C[C@H]2C=CCC2)CC1 257205734 BAJLVTSNJWBFPU-ACRUOGEOSA-N 440.632 4.828 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cccc(C)c3C)S(C)(=O)=O)ccc21 408606597 KZOKKTKMLDTDFR-UHFFFAOYSA-N 449.576 4.836 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 409359571 KHCJADIBKAVYQS-UHFFFAOYSA-N 426.611 4.905 0 40 IJAB C[C@H]1Cc2cc(-c3ccc(CNC(=O)Nc4ccc5c(c4)NC(=O)CC5)cc3)ccc2O1 533858443 UWARUAGQFGJZGW-INIZCTEOSA-N 427.504 4.883 0 40 IJAB C[C@@H](C(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(-c2ccccc2)c(F)c1 1889103559 SITNUWBOVRHZQP-TZIWHRDSSA-N 430.523 4.761 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 2107725 DOXHEFQFXXKRCK-XMMPIXPASA-N 441.483 4.604 0 40 IJAB biogenic CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)CCCC3 2268800 CKMZKHMDGLPUEY-UHFFFAOYSA-N 426.592 4.915 0 40 IJAB CCOCCCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2ccccc2c1=O 2620870 ZJWFIJRZRQIIBA-UHFFFAOYSA-N 435.549 4.588 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@H](C)c3ccccc3)c3ccccc3n2)cc1 2631749 DCLYTYFYSMEWBP-GOSISDBHSA-N 440.499 4.945 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 3170648 FWXNWHKHCTVDBC-UHFFFAOYSA-N 437.005 4.866 0 40 IJAB Cc1ccccc1OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3279515 QBERSUDBADDMMT-UHFFFAOYSA-N 427.909 4.619 0 40 IJAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1 3655710 UUBXVWMZMLRKQA-HXUWFJFHSA-N 447.516 4.819 0 40 IJAB CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCCCC2 4554285 FAOKABHKUYGBHZ-UHFFFAOYSA-N 425.598 4.866 0 40 IJAB Cc1ccc(C)c(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1 8601158 VEWRYRKSTUVKKZ-UHFFFAOYSA-N 447.482 4.743 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(Cl)cc1F 8734648 FLYWQBUXOVFKAR-UHFFFAOYSA-N 448.903 4.676 0 40 IJAB O=C(CSc1nnc2sc3ccccc3n12)Nc1ccc2c(c1)OC1(CCCC1)O2 8746923 LWVRYVKMDZGDOR-UHFFFAOYSA-N 438.534 4.716 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccc(-c3nc(C)cs3)cc2)c1 8755924 RFPNGKXBZMFZBC-NRFANRHFSA-N 438.549 4.878 0 40 IJAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1 8831727 CDCRFUKUMQYBSP-UHFFFAOYSA-N 445.032 4.516 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846096 QMSDFSSOHKJGCT-QHCPKHFHSA-N 426.472 4.641 0 40 IJAB Cc1cc2oc(=O)cc(COC(=O)c3cccc(OCc4c(C)noc4C)c3)c2cc1C 8880920 PPZMNCGZNBOAEO-UHFFFAOYSA-N 433.460 4.951 0 40 IJAB Cc1ccccc1-n1cnnc1S[C@@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O 9126236 NBOKOLCBGWGEPV-LJQANCHMSA-N 440.956 4.543 0 40 IJAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3)CC2=O)c1 9210283 ZBPSKDXLTYZFEI-IBGZPJMESA-N 427.504 4.644 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cccc3ncccc23)[C@@H]1c1ccc(OC)cc1 9223963 HGCNBXRSIAUMIV-OFVILXPXSA-N 431.536 4.962 0 40 IJAB CCC[C@@H](C)NC(=O)Cn1c([C@@H](CC(C)C)NC(=O)c2ccccc2)nc2ccccc21 9562807 MYEHDGAIXSGQCO-DENIHFKCSA-N 434.584 4.858 0 40 IJAB CCCCc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 9601317 QUJSVZBXDVZUJL-UHFFFAOYSA-N 438.334 4.761 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)c3oc4ccccc4c3COc3ccccc3)cc2NC1=O 9791252 WTKKSRZPMFMSQK-OAHLLOKOSA-N 428.444 4.984 0 40 IJAB COc1ccc(NC(=O)COCC(=O)Nc2ccc(OCCC3CCCCC3)cc2)cc1 9805776 UOCJCPNKEJVTDN-UHFFFAOYSA-N 440.540 4.638 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCCc5ccccc54)o3)cc2C1 9950978 OFZSJTJPVTZYRI-CQSZACIVSA-N 425.579 4.994 0 40 IJAB CCCCN1C(=O)[C@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21 10058886 XXOWTJUCJYFQOR-QHCPKHFHSA-N 444.369 4.982 0 40 IJAB CC(C)CCNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10358224 UUPFJPUOXCQNII-UHFFFAOYSA-N 443.396 4.736 0 40 IJAB Cc1c(S(=O)(=O)c2ccc(F)cc2)c(NC(=O)c2ccc(Cl)nc2)n(C(C)C)c1C 12391387 ATFJNDYVZDDLJB-UHFFFAOYSA-N 449.935 4.958 0 40 IJAB Cc1ccccc1OCc1nnc(SC[C@H](O)COc2ccccc2)n1-c1ccccc1 12558210 LLHPHEJHMDREOP-OAQYLSRUSA-N 447.560 4.687 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1 12676087 UQNVOAGOVIHVDL-FQEVSTJZSA-N 431.565 4.874 0 40 IJAB O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccco1)Nc1ccccc1Cl 12706548 CWRAXTKRTOPTEN-UHFFFAOYSA-N 440.912 4.676 0 40 IJAB COc1ccc2nc(NC(=O)CSc3ncnc4sc5c(c34)CCCC5)sc2c1 12710507 VUDSEYLHVRLWDP-UHFFFAOYSA-N 442.591 4.919 0 40 IJAB Cc1ccc(NC(=O)c2sc(-c3ccccn3)nc2C)cc1I 12858803 FOVHKGQLHAUDEA-UHFFFAOYSA-N 435.290 4.679 0 40 IJAB Cc1ccc(-c2csc3ncn(C[C@@H](O)COc4ccc(Cl)cc4)c(=O)c23)cc1 13002340 VGTXOEHUMGDOTD-QGZVFWFLSA-N 426.925 4.527 0 40 IJAB CCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccccc1OC 13112762 BBDHKABQBXHUTI-OAQYLSRUSA-N 436.581 4.820 0 40 IJAB CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1cccs1 13120539 VCXIWOHSHQOSAH-ZDUSSCGKSA-N 443.623 4.948 0 40 IJAB COc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497774 KRESXBJALSGBKU-DEOSSOPVSA-N 449.576 4.528 0 40 IJAB O=C(NCc1cccnc1)/C(=C/c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 15379112 UIQQDRYMPZMBEI-NDENLUEZSA-N 447.343 4.520 0 40 IJAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1cccc2ccccc12 16490482 ZYLXPGHBPQNDEU-UHFFFAOYSA-N 432.501 4.658 0 40 IJAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCCCC1 16576159 YJUKZMXUTDPRFB-KMMQNZHGSA-N 440.628 4.781 0 40 IJAB Cc1nc(S[C@H](C)C(=O)Nc2cccc(Br)c2)n(C[C@@H]2CCCO2)c1C 18596329 YTEZWCOAUREMEM-PBHICJAKSA-N 438.391 4.561 0 40 IJAB O=C(c1ccsc1)N1CCC2(CC1)CN(Cc1ccccc1)C[C@H](c1ccccc1)O2 19371698 SLCXXECNNROSOS-XMMPIXPASA-N 432.589 4.997 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2cc(OC)ccc2OC)n1 19525570 JJLCNWAVUBTWNK-QFIPXVFZSA-N 446.551 4.876 0 40 IJAB Nc1ncnc2nc([C@@H]3CCCN(Cc4ccc5ncccc5c4)C3)cc(C(F)(F)F)c12 19743271 NFYUXVHLWWLHHB-MRXNPFEDSA-N 438.457 4.554 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(I)c1 22464974 ZEXFOOFMMAYFNE-UHFFFAOYSA-N 448.304 4.560 0 40 IJAB O=S(=O)(N[C@H](c1ccccc1)c1ccccn1)c1ccc(Cl)cc1C(F)(F)F 23743964 OKPIGMBJCASEPO-GOSISDBHSA-N 426.847 4.822 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cc(Cl)c(O)c(OC)c2)c(OC)c1 24034240 LEDSENQGCIHDFZ-JOCHJYFZSA-N 440.883 4.843 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCC[C@@H]1c1cccs1 26225344 UHAAHPZCTQZONF-MRXNPFEDSA-N 430.624 4.783 0 40 IJAB O[C@@]1(c2ccc(-c3ccccc3)cc2)CN(c2ccc3c(c2)OCO3)C2=[N+]1CCCCC2 27525135 YGJNQAPDSRELTG-HHHXNRCGSA-N 427.524 4.733 0 40 IJAB Cc1nc2ccccc2nc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 28191285 HBZZALFGOJETAK-FQEVSTJZSA-N 435.549 4.555 0 40 IJAB C[C@@H](Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1 29072585 YFWIAJMQFDNAHP-CRAIPNDOSA-N 442.972 4.897 0 40 IJAB COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H](C)Oc3ccc(F)cc3)n2)cc1 32622974 LHHOKOZMEFGVMP-OAHLLOKOSA-N 433.439 4.957 0 40 IJAB CCc1cccc(C)c1Nc1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)s1 32824178 MWDYVCNUUSNFTA-QGZVFWFLSA-N 440.594 4.885 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)c1 33445482 HMAXRQRGGLJKPN-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1C 33731879 YUAYBYMAFLOJPD-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 38754993 DDNAKRNILKMYMT-QGZVFWFLSA-N 434.989 4.560 0 40 IJAB CCc1nn2c(ncc3c(=O)n(Cc4ccccc4OC)ccc32)c1-c1ccc(Cl)cc1 40397433 YJTAPIIEPIGZOP-UHFFFAOYSA-N 444.922 4.984 0 40 IJAB COc1cc(-c2noc(CN(Cc3ccc(F)cc3F)C3CC3)n2)ccc1OC(F)F 59388198 LHTVLAZRASXKQE-UHFFFAOYSA-N 437.393 4.789 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccccc3Cl)CC2)cc1Cl 72328721 AJXRLDXXOVUTAC-UHFFFAOYSA-N 445.350 4.745 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)NC(C)C)CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)c1 72345323 FSDUNSWFDXCSOL-SQJMNOBHSA-N 432.608 4.994 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 72380033 VWWZQSKYJHXXDB-SFHVURJKSA-N 447.489 4.868 0 40 IJAB Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 85342954 HCRGKSXPKMXFBT-UHFFFAOYSA-N 443.322 4.736 0 40 IJAB COc1ccc(CC(=O)NCc2cc(-c3cccs3)n(C3CCCC3)n2)cc1OC 90607074 JGQNKUMIWGDPKV-UHFFFAOYSA-N 425.554 4.603 0 40 IJAB COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115943 LHKPALGNWJXEFQ-FQEVSTJZSA-N 446.455 4.575 0 40 IJAB biogenic C[C@@H](NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)[C@@H]1C[C@@H]2CC[C@@H]1C2 100860167 ODIIVLYKLUMYRF-SRABZTEZSA-N 428.458 4.970 0 40 IJAB Cc1cccc(N2CCN(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)C[C@H]2C)c1 102296982 DSZYVPQRNAHHSZ-PZFKOMAXSA-N 444.619 4.981 0 40 IJAB CCOC(=O)[C@H](C(=O)CSc1ncc(-c2ccccc2)n1C1CC1)c1nc(C)cs1 103035073 MDROEQAFHRMYKC-LJQANCHMSA-N 441.578 4.658 0 40 IJAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 113956009 NJRFQTMBYYXNHV-UHFFFAOYSA-N 432.611 4.571 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O 205668386 KVBYGRGHFSPFMW-VCHYOVAHSA-N 449.887 4.658 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1)c1ccccc1 217609322 HKGCANPMNUMKRN-KRWDZBQOSA-N 428.554 4.727 0 40 IJAB CCCOc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 218983553 HSNDMQWXJQGJPN-UHFFFAOYSA-N 430.302 4.560 0 40 IJAB COc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2c1 223301668 MJOKRKCMVDFAFX-UHFFFAOYSA-N 438.549 4.712 0 40 IJAB Cc1cccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 223420141 LKFUHTGWHDSGPP-SANMLTNESA-N 446.572 4.578 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 223591017 FMCMAYZMQDDJQQ-LJQANCHMSA-N 434.577 4.662 0 40 IJAB COc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224076073 JSMLDPGTQDDDEY-MRXNPFEDSA-N 446.950 4.506 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)c(C)c1 224124246 YHDIZJGSUXEFNL-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224393132 OBICMWUWFGIRQV-LJQANCHMSA-N 425.331 4.619 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1ccc(C)cc1 224455816 ZYGHOGUFSFJCKT-UHFFFAOYSA-N 426.513 4.597 0 40 IJAB CN(c1ccc(C(=O)NCc2cccc(Cl)c2)c(Cl)c1)S(=O)(=O)c1ccccc1 224498588 DEHGQURTKPHDHK-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 225054773 QBKOSZFENPMZAF-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)cc1C(=O)OC 225773327 JMEMQYVCESRDCP-SFHVURJKSA-N 425.525 4.646 0 40 IJAB CCCn1cc(CCC(=O)N(CC(=O)O)Cc2cccc(OC(C)C)c2)c2ccccc21 257216026 CSUMSIUGZRQWQV-UHFFFAOYSA-N 436.552 4.885 0 40 IJAB Cc1csc(Nc2cccc([C@@H]3CN(C(=O)CCCc4ccc(F)cc4)CCO3)n2)n1 257243008 IFEAXSWICOJWEY-FQEVSTJZSA-N 440.544 4.652 0 40 IJAB CCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1NC(=O)c1ccccc1 408556401 IFWNJNJILOOWJG-UHFFFAOYSA-N 428.554 4.506 0 40 IJAB COc1ccccc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 408561764 LAIMGVCAJJJRKH-UHFFFAOYSA-N 449.290 4.543 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 408575259 IGIFEZWWHYBZTK-UHFFFAOYSA-N 435.387 4.849 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C1=O 409012928 RYACMFUMJXDIQK-KOWBDXASSA-N 448.544 4.986 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O 409098698 OTMRATWZHVBQMR-GKXUUXLPSA-N 434.517 4.596 0 40 IJAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 409256248 KLNUKPWCQYQPER-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCc3ccccc3)ccc2Cl)c1 409382964 YZFYEWRNCWWOMO-UHFFFAOYSA-N 442.968 4.730 0 40 IJAB Nc1nc(CSc2nnc(-c3ccc4ccccc4c3)o2)nc(Nc2ccc(F)cc2)n1 643101329 WVZAIESBNADFIG-UHFFFAOYSA-N 445.483 4.832 0 40 IJAB C[C@@H](c1ccccc1Br)N(C)S(=O)(=O)c1ccc(Br)cc1 1668199751 PFLDHWXZIGNLPJ-NSHDSACASA-N 433.165 4.593 0 40 IJAB COc1ccccc1NC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CC(C)(C)CC2=O 809725 CDHKBIPNPWBEMD-UHFFFAOYSA-N 430.504 4.562 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1 900625 UUCAQQVBQFXJHO-UHFFFAOYSA-N 430.533 4.733 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1cc(C)cc(C)c1 1362555 GGDKKQYGZRICSM-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CS(=O)(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1 1401001 PSCSDIDONWTWSP-UHFFFAOYSA-N 436.333 4.845 0 40 IJAB CCOc1ccc(-c2nc(C(=O)NC[C@@H]3CCCO3)cc3c2[nH]c2ccccc23)cc1OC 2112539 CBRLWXWVVYOKMS-KRWDZBQOSA-N 445.519 4.699 0 40 IJAB biogenic Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1-c1cccc(F)c1 2290475 SJONOMIBYXVQNV-UHFFFAOYSA-N 429.499 4.915 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)N1CCc2ccccc21 2619836 OCPOKBZHGRTYEH-UHFFFAOYSA-N 447.947 4.721 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NCc1ccccc1 2652473 BAJKLSBVGRSCAY-UHFFFAOYSA-N 436.487 4.621 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(OC)cc1)cn2Cc1cccc(OC)c1 2691884 PNRIFTCSFFOXMW-UHFFFAOYSA-N 443.499 4.697 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2cccc(C)c2)cc1 3288179 SJDHNUOPACYJGS-UHFFFAOYSA-N 436.581 4.746 0 40 IJAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1cc(C)ccc1C 8439064 IFAZNZOGEKHRCI-UHFFFAOYSA-N 443.521 4.667 0 40 IJAB COc1ccc(-c2csc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1F 9126013 SEXGTTOZWRXODO-VMPITWQZSA-N 444.484 4.636 0 40 IJAB CCOc1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1cccc(Cl)c1 9517705 DMNDWUMOIVMLPU-UHFFFAOYSA-N 439.928 4.598 0 40 IJAB Cc1ccc2c(CN3C(=O)N[C@](C)(c4ccc(Cl)cc4Cl)C3=O)cc(=O)oc2c1C 9664599 ZGFQFDRJXOZIGO-JOCHJYFZSA-N 445.302 4.684 0 40 IJAB CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)c2ccccc21 9748393 KNGZRXODNPHRNA-AREMUKBSSA-N 441.487 4.571 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 12508023 CALFZBOMOKXKPD-UHFFFAOYSA-N 444.336 4.566 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)ccc1N1CCCC1=O 12652477 WCAAYKGQGWSQEA-UHFFFAOYSA-N 432.851 4.595 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)CC)c2cccs2)c1 12874871 CXZSQJHFBCFDKR-IBGZPJMESA-N 442.610 4.855 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1 13512152 JXRPBALKFVDYGM-UHFFFAOYSA-N 438.509 4.617 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2cccnc2)c1 13513216 CZALFAMZEDDPCY-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=c1n(Cc2ccccc2Cl)c2sc3c(c2c2nc(-c4ccccc4)nn12)CCC3 13684662 DIVBUFUYYJNVIT-UHFFFAOYSA-N 432.936 4.963 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2Cc2ccco2)c1 13805601 XRJANIIXSSTZQE-UHFFFAOYSA-N 448.548 4.943 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2F)c1 14494488 HLZKDDOBWVKHBQ-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)OC(C)(C)C)o1 15974732 FFVBMKDOSLTQIY-QGZVFWFLSA-N 448.589 4.975 0 40 IJAB Cc1cc(C)c2c(CC(=O)N3CCO[C@H](c4nc(-c5ccccc5C)no4)C3)coc2c1 19237503 CMVBVAGXIMKABE-NRFANRHFSA-N 431.492 4.551 0 40 IJAB Cc1cc(-c2cnc(NCCNC(=O)c3sccc3C)nc2-c2ccc(C)s2)on1 19238558 XIBMVTRLGJBWCF-UHFFFAOYSA-N 439.566 4.689 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373100 FHJAUWUWIZIPRK-NZQKXSOJSA-N 443.551 4.557 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1 20024325 UWBATBIAQQAWBI-UHFFFAOYSA-N 448.466 4.784 0 40 IJAB CCCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1OCCC 25320455 RVTIBSHGJGIPTF-ICSRJNTNSA-N 442.556 4.587 0 40 IJAB CCc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)N2CCCCC2)cc1 28402775 FTKUAAVQKZOSRG-HSZRJFAPSA-N 432.564 4.929 0 40 IJAB FC(F)(F)c1nc(SC[C@H]2CSc3nnc(-c4ccncc4)n32)c2ccccc2n1 30795310 OYNIVJMRFHCROB-LBPRGKRZSA-N 446.483 4.741 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 32910098 LQYKFMRERHPOAI-LJQANCHMSA-N 437.499 4.674 0 40 IJAB COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(I)c1OC 33454773 QEBRKDORLQLGNL-UHFFFAOYSA-N 433.245 4.714 0 40 IJAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1 33731749 PTHWEMPFJGEZAS-MRVPVSSYSA-N 442.151 4.606 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)c3cccs3)CC2)c1 35355445 RZSAUGMTKJPKCV-QHCPKHFHSA-N 433.577 4.503 0 40 IJAB O=C(c1ccccn1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 35828152 WAAAXVMBZZKAGF-KWNHSTDBSA-N 443.934 4.643 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccc(-c4ccno4)cc3)c3c(C)nn(C)c3n2)cc1 36616931 JDTCXCUHAFTWFX-UHFFFAOYSA-N 439.475 4.860 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSC1=NN(C)CC(Oc2ccc(Cl)cc2)=N1 57401578 RTBYGPGEFIFUAQ-UHFFFAOYSA-N 437.352 4.667 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(Br)cc2)[nH]n1 57477018 ADUQLJCOCNEPJL-UHFFFAOYSA-N 426.192 4.990 0 40 IJAB CC(C)[C@@H](NCC(=O)Nc1ccccc1I)c1ccc(Cl)cc1 57594052 LCZFBBVXNCSOMJ-GOSISDBHSA-N 442.728 4.870 0 40 IJAB CN(Cc1ccccc1C(F)(F)F)C(=O)c1cnn(-c2ccc(Br)cc2)c1 59278864 ZDZBDUHCHGJMEC-UHFFFAOYSA-N 438.247 4.926 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)cc1Cl 65113455 FAAQCKSAUXGUDJ-UHFFFAOYSA-N 432.911 4.800 0 40 IJAB O=C1CCCN1c1ccc(CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1 67259506 QFDCSJPMDJFUJV-UHFFFAOYSA-N 447.585 4.925 0 40 IJAB CCOc1cc(CNC(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)ccc1OC 71326392 YOXSJMBPBWNIGT-UHFFFAOYSA-N 432.933 4.581 0 40 IJAB CCc1ccccc1Nc1nc(C)c(C(=O)NCCc2ccc(OC)c(OC)c2)s1 71326564 VNGVHZDCNDCCES-UHFFFAOYSA-N 425.554 4.747 0 40 IJAB Cc1cccc(-c2noc(CN3CCC4(CC3)C[C@@H]4c3nnc(-c4ccccc4)o3)n2)c1 71889687 VJYUHELNCGWPTB-HXUWFJFHSA-N 427.508 4.865 0 40 IJAB CC(C)(C)C1CCC(C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)CC1 95947619 CWSSXNFNWCTLMY-XMHGGMMESA-N 432.561 4.831 0 40 IJAB O=c1oc2ccccc2c(NC2CCCC2)c1NS(=O)(=O)c1ccc2c(c1)CCCC2 101094451 DCCCNEZWJWEFPF-UHFFFAOYSA-N 438.549 4.827 0 40 IJAB C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCN(C(=O)[C@H](C)Cc2ccc(C(F)(F)F)cc2)C1 108171089 UUAPHMQOSYIGMQ-VYDXJSESSA-N 428.495 4.646 0 40 IJAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc(C)c1Br 218838294 KKZSBYYDHSOKOB-UHFFFAOYSA-N 445.357 4.710 0 40 IJAB O=C(NCCCN1CCCc2ccccc21)C1CCN(Cc2ccc(Cl)cc2)CC1 219414627 JMFOLZYMVWSPCG-UHFFFAOYSA-N 426.004 4.511 0 40 IJAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1O 222578762 GSIBPCPCVMZKCW-PDSMFRHLSA-N 434.359 4.538 0 40 IJAB CN(c1ccc2sc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2c1)S(C)(=O)=O 223072620 JGRSNRDWEBXEGD-UHFFFAOYSA-N 428.457 4.568 0 40 IJAB O=C(COc1ccc(Br)cc1Cl)NCCOc1ccc2ccccc2c1 223614557 YZAZBMDNJMLGKQ-UHFFFAOYSA-N 434.717 4.830 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 223946274 GGPQREBWJPIWCR-QHCPKHFHSA-N 442.625 4.819 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 224064997 DZTKJKMQSIHVHU-DEOSSOPVSA-N 438.612 4.757 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 224350134 KUZJXJANTNWSOJ-OAQYLSRUSA-N 445.003 4.960 0 40 IJAB COc1ccc(-c2cnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)o2)c(OC)c1 224870517 XKXJUEVYAYRWMY-UHFFFAOYSA-N 434.536 4.773 0 40 IJAB C[C@@H](Sc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C)C(=O)c1ccc(N2CCCC2=O)cc1 230039178 XUSGQEOJMLTRJJ-QZSNXIIRSA-N 436.581 4.537 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3[C@H](C)CC(=O)Nc3ccccc3)cc2n1 247816956 DILBGUOOQLGLQX-QAPCUYQASA-N 431.462 4.611 0 40 IJAB O[C@@H](COCC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 252507071 XGYSHEBVTIRMJH-QWMXJGQVSA-N 448.651 4.597 0 40 IJAB Cc1nc([C@H]2CCN(Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)NC1CCCCC1 257209762 BRTYZKLUOPIPPV-FQEVSTJZSA-N 441.019 4.728 0 40 IJAB CCCn1c(CN2CCO[C@@H](c3ccc(Nc4ccc(F)cn4)cn3)C2)nc2ccccc21 257231509 GHAIKPOSLDNZLR-HSZRJFAPSA-N 446.530 4.693 0 40 IJAB CC(C)NC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccccn2)CC1 257242637 IDKNTZSKDIXYQP-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB COc1ccc2[nH]c(C(=O)N3CCC[C@H](c4ncc(Cc5ccc(F)cc5)o4)C3)cc2c1 257271723 MZNNPWGHWPRUKP-KRWDZBQOSA-N 433.483 4.914 0 40 IJAB Cc1cccc(CC(=O)N2CCC(Cc3ccccc3-c3ccccc3C)(C(N)=O)CC2)c1 257315491 VBQNLVVEEJBLLQ-UHFFFAOYSA-N 440.587 4.850 0 40 IJAB COc1ccc(CC(=O)N2CC[C@H](c3cc(Nc4ccc(F)cc4)cc(C)n3)C2)cc1OC 257323040 WINDNSGFUFZCTA-IBGZPJMESA-N 449.526 4.849 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 260832435 JPGWPKZOTGAQFX-IAGOWNOFSA-N 449.016 4.559 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1 409231744 LZJFYXFAZDHRLH-QGZVFWFLSA-N 442.968 4.951 0 40 IJAB COc1cc(CN[C@H]2CCN(C(=O)CCc3ccccc3)C2)c(-c2ccccc2)cc1OC 538494291 KVBRGNISXCXOOZ-DEOSSOPVSA-N 444.575 4.694 0 40 IJAB CC(C)CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 585267499 OMCXXBUUSCHYRK-XMMPIXPASA-N 447.934 4.988 0 40 IJAB C[C@@H](Sc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C)c1nccc(N)n1 1656002773 SAIRILDDKXBHNG-OCCSQVGLSA-N 428.631 4.920 0 40 IJAB CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc(Br)cc3)c(C)oc2c1 627479 AXQVADAIESYZKO-CYBMUJFWSA-N 447.281 4.987 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1 916150 HVBZBVRCARNBIJ-UHFFFAOYSA-N 425.554 4.998 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2Cc2ccco2)c1 2446282 ABGDJBDLTRNBBT-UHFFFAOYSA-N 440.475 4.904 0 40 IJAB COc1ccc(/C=C/C(=O)OCCCC(=O)c2ccc(Br)cc2)cc1OC 2621884 KNKDVBXWVCBPHO-WUXMJOGZSA-N 433.298 4.686 0 40 IJAB CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)cc1 2752341 QUGYKSNBEDWQIV-QQNJPBSNSA-N 429.903 4.832 0 40 IJAB O=C(Cc1csc(SCc2ccc(Br)cc2)n1)Nc1nccs1 8854625 CUGOKFLEUGKFQQ-UHFFFAOYSA-N 426.386 4.836 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189590 OJQQLLHDBPBLRA-GOSISDBHSA-N 439.972 4.958 0 40 IJAB biogenic Cc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1F 9225678 MAIOFZLCLFYKFV-XMMPIXPASA-N 436.483 4.753 0 40 IJAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)c1 9225733 LKELOVXZPJOTNX-RUZDIDTESA-N 432.520 4.922 0 40 IJAB COc1cccc(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(F)c3)c3ccccc32)c1 9225835 XRWJIZHRHJZLFD-VWLOTQADSA-N 448.519 4.622 0 40 IJAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9236273 ZKSAXOXIXDLUGU-YADHBBJMSA-N 441.560 4.960 0 40 IJAB COc1ccc(-n2nc(-c3ccccc3)c3c2NC(=O)C[C@H]3c2ccc(C(=O)O)cc2)cc1 9421061 ASFROQKZODRGCE-NRFANRHFSA-N 439.471 4.720 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cccc(Cl)c1 9569445 QSYPTWUOQIHSLV-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB O=C(c1ccc(Cl)cc1)c1cn(Cc2ccccc2F)c2cc3c(cc2c1=O)OCO3 9610741 RDYRPRPTZAAJOF-UHFFFAOYSA-N 435.838 4.802 0 40 IJAB CC(=O)N1CCC(Nc2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 9788944 XJIJIUQCONMDGP-UHFFFAOYSA-N 429.549 4.843 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)n3C3CC3)[C@H](c3ccco3)C2)cc1 9834394 YVVSZNJKIAXOFS-FQEVSTJZSA-N 447.564 4.862 0 40 IJAB Cc1cc(Br)c(NC(=O)CN2CCc3ccccc3C2)c(Br)c1 9868281 WPTJPVIJEBZAGR-UHFFFAOYSA-N 438.163 4.517 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSC3CCCCC3)ccc2C)cc1 10314476 IZRBAAZSQQJJAK-UHFFFAOYSA-N 446.638 4.900 0 40 IJAB Cc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)c1 12140942 NJIFISOYPXEOCF-UHFFFAOYSA-N 432.387 4.966 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)c1 12173163 JXLAAUPZQBPUCH-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)n2)cc1 12748095 NHGDWOYFAMCOKH-OAHLLOKOSA-N 443.594 4.972 0 40 IJAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 12798298 XSVIDHCLOKEZMW-UHFFFAOYSA-N 441.984 4.514 0 40 IJAB CC(=O)N[C@H](CC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1)c1ccc(C)cc1 13022896 KSINPZJWVPQLKK-HSZRJFAPSA-N 430.508 4.845 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)c2ccccc2F)nc2ccccc21 13082915 IMIPTNGQJNVGOD-CALCHBBNSA-N 439.556 4.940 0 40 IJAB O=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 13148719 INYDNMJWXUWPND-UHFFFAOYSA-N 439.002 4.636 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1CC 13841884 GUIVQCNYOZBFBP-UHFFFAOYSA-N 430.961 4.824 0 40 IJAB CC(C)n1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2ccccc2c1=O 14067039 AOIBEYUJWLFBEN-UHFFFAOYSA-N 436.581 4.699 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 14122003 RVLQTQXXDJDNAA-KNQAVFIVSA-N 431.561 4.967 0 40 IJAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(Cc3nc(-c4cccc(Cl)c4)no3)C2=O)cc1 16619219 PVXOQERHFVFOHZ-HSZRJFAPSA-N 438.915 4.655 0 40 IJAB O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2 17098116 PQKVJJPCDREGHA-CVEARBPZSA-N 432.586 4.519 0 40 IJAB COc1cccc(CN2CCC([C@@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c1 19236868 RCIXGRGKVQUBTD-AREMUKBSSA-N 429.564 4.782 0 40 IJAB O=C(N[C@H](c1ccccn1)C1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccs1 19400820 WOMKDPXNZMMRLT-QFIPXVFZSA-N 427.520 4.805 0 40 IJAB CC[C@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1 19500911 MRAVUJGLEKUTNH-FUHIMQAGSA-N 449.521 4.626 0 40 IJAB CCOc1cc(C)ccc1OCC(=O)N1CCC[C@H]1c1nc(C)ncc1-c1ccncc1C 19532246 FTMIBVMANAXZTL-QFIPXVFZSA-N 446.551 4.605 0 40 IJAB Cc1ccc2oc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)c2c1 19897784 APSLDQXSOFIQHH-UHFFFAOYSA-N 438.527 4.649 0 40 IJAB CSc1ccccc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 20063455 CRKJELOVPNWIIU-UHFFFAOYSA-N 436.558 4.586 0 40 IJAB CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1 20213405 NIGNFBUIXPCIFV-UHFFFAOYSA-N 428.492 4.704 0 40 IJAB Cc1[nH]c2c(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cccc2c1C 25672447 IPVYZNOKKVUOQW-UHFFFAOYSA-N 433.533 4.862 0 40 IJAB CCCOc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Br 28252047 OHVKNUOYTQZYSQ-UHFFFAOYSA-N 449.164 4.801 0 40 IJAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 28813436 CAAHYUDKKLKVDR-UHFFFAOYSA-N 430.334 4.960 0 40 IJAB CN1c2ccc(C(=O)Nc3ccc(Br)cc3)cc2-c2ccccc2S1(=O)=O 33088648 ARCGYRWAIBNJIU-UHFFFAOYSA-N 443.322 4.507 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1cccc(F)c1 35291137 VEVADPSJLXYRAP-SFHVURJKSA-N 446.935 4.633 0 40 IJAB Cc1cc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)c(C)c1 35291145 AKWYCYORECIVOK-NRFANRHFSA-N 436.581 4.766 0 40 IJAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cc(C)n(Cc4ccccc4)c3C)c2)n1 40122444 PNMQEMYITXYVIG-UHFFFAOYSA-N 426.520 4.718 0 40 IJAB CCN(CC)[C@H](CNC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccsc1 40152300 WAMWUXRALCQIPU-JOCHJYFZSA-N 442.629 4.969 0 40 IJAB COCc1nn2c(nnc3c(=O)n(CCC4=CCCCC4)ccc32)c1-c1ccc(Cl)cc1 40396115 URQQACRJNRVMBM-UHFFFAOYSA-N 449.942 4.797 0 40 IJAB Cc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)s2)c(C)o1 42379238 FICSOTWQBQNCRK-UHFFFAOYSA-N 440.909 4.524 0 40 IJAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2nsnc2c1 59294078 AVRLKPXWLDPWFU-UHFFFAOYSA-N 449.492 4.765 0 40 IJAB O=C(Nc1cccc(OCc2cccc(F)c2)c1)c1ccc(S(=O)(=O)C(F)F)cc1 59785591 SMKZMACUTRZFGL-UHFFFAOYSA-N 435.423 4.653 0 40 IJAB O=C(/C=C/c1ccc(OCc2ccccc2Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O 62715567 LBBUAVKEJAQKEF-UXZSZYKQSA-N 435.907 4.744 0 40 IJAB CC(C)n1c(CN2CCOCC2)nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc21 65322421 RSTHNSRIUWDWHV-UHFFFAOYSA-N 434.584 4.999 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1cc2cc(Cl)cc(OC)c2o1 67339502 ZXUKAKGHLOOFFG-AATRIKPKSA-N 445.855 4.551 0 40 IJAB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3cc(C)ccc3F)c2)c1C(F)(F)F 72088317 VOLVRSHEBCCTPE-UHFFFAOYSA-N 435.377 4.768 0 40 IJAB Cc1c(C(=O)N(C[C@H]2CCN(Cc3ccccc3)C2)CC(F)(F)F)oc2c1C(=O)CCC2 72304636 ZSJYLJGILMTVPY-SFHVURJKSA-N 448.485 4.634 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CCCN(C(=O)c3ccnn3C)C2)n1 72354092 KFZHSFDFJDNSDK-LJQANCHMSA-N 442.485 4.753 0 40 IJAB COCCOCCN(Cc1ccccc1)C(=O)c1cnc(-c2ccccc2Cl)s1 79094296 FSRGFOJWMCZRJV-UHFFFAOYSA-N 430.957 4.769 0 40 IJAB Cc1ccc([C@H](NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c2cccs2)cc1 95347406 MVUIVABVLDBQOH-LVXARBLLSA-N 448.588 4.870 0 40 IJAB CSc1ccc(S(=O)(=O)NCc2ccc3ccccc3c2)cc1NC(=O)C(C)C 222821299 ZORCPADXAUEERO-UHFFFAOYSA-N 428.579 4.635 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 223090090 OQNBLEPIZKSHAI-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 223301244 PKSZZCLDTLSOGY-FQEVSTJZSA-N 430.976 4.749 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224764822 AGJGRLYIDUSUJJ-AREMUKBSSA-N 444.575 4.539 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 224923800 UDLIHTVEIVAQBJ-OAHLLOKOSA-N 437.433 4.872 0 40 IJAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)NCCc1ccccc1 225810929 SAFYPRNQZLTYDQ-UHFFFAOYSA-N 442.437 4.695 0 40 IJAB C[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NC2CCCCCC2)n1 226009954 DXAWLTIGJMPAHN-GOSISDBHSA-N 430.666 4.855 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cccc(Cl)c1)S(C)(=O)=O 260830755 HGMFKNSSJSQAJY-ZHRRBRCNSA-N 449.016 4.641 0 40 IJAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408663384 SAOYGBJFLMWWQY-LMHXZZLNSA-N 438.285 4.923 0 40 IJAB CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1OC 408699338 WLMYPRXLSIQOHX-UHFFFAOYSA-N 436.839 4.517 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1)S(C)(=O)=O 409177871 IMBADPHUYPHPTM-UHFFFAOYSA-N 438.593 4.874 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCCC2=CCCCC2)cc1)c1ccccc1 409229703 TYCMNSURQWSOIC-FQEVSTJZSA-N 440.609 4.665 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 409268588 WFSHMBVZHCTULM-UHFFFAOYSA-N 448.466 4.924 0 40 IJAB CCCn1c(SCc2nc(-c3ccc(F)c(F)c3)no2)nc2ccc(F)cc2c1=O 823026482 JJQWNBIBYMARPC-UHFFFAOYSA-N 432.427 4.566 0 40 IJAB C[C@H]1CN(C(=O)CN(C)C(=O)OCc2ccccc2)c2ccccc2N1Cc1ccccc1 1537566498 QPWMJHTZWDAVJK-NRFANRHFSA-N 443.547 4.697 0 40 IJAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1 674895 JOQMYFRHTQQNFT-PMACEKPBSA-N 444.457 4.525 0 40 IJAB C[C@H]1CCCN(C(=O)/C(=C/c2cccc(F)c2)NC(=O)c2ccccc2Br)C1 688962 NZXDZMSEFOTWRW-HYTQYMIGSA-N 445.332 4.618 0 40 IJAB C[C@@H](Sc1nnc(COc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1 887818 QZWOOTKCQUIJGU-GOSISDBHSA-N 430.533 4.966 0 40 IJAB Cc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2sccc2C)c1 921595 JZHKULJAADZKID-QFIPXVFZSA-N 448.592 4.992 0 40 IJAB COc1ccccc1CNC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 2276758 HAMOMNBGBAHDIR-UHFFFAOYSA-N 429.524 4.611 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1 2687689 DCWGLZQDEXOYEY-UHFFFAOYSA-N 445.446 4.547 0 40 IJAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1F 3219499 MLOZSKWYCBNYGA-UHFFFAOYSA-N 442.284 4.902 0 40 IJAB Fc1ccc(-c2cc3nc4c(c(N5CCN(C6CCCCC6)CC5)n3n2)CCCC4)cc1 4489204 QEFVKPPCLIVLHN-UHFFFAOYSA-N 433.575 4.869 0 40 IJAB C[C@H](NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2 8691704 DBIQHFCAMXCREQ-IBGZPJMESA-N 432.564 4.989 0 40 IJAB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc2c(c1)OCO2 8788951 SEAWKEDAGUOXED-OSQWTAMSSA-N 449.547 4.722 0 40 IJAB biogenic,in-vitro CCN1C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2Oc2ccccc21 8961106 SUXQERPVGWNLAD-UHFFFAOYSA-N 428.897 4.913 0 40 IJAB COc1cccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2C)c1 9250099 SXYTWOQVKDRDLO-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccc(OC)c2)cc1 9427851 VHSXGUZXGUJOHE-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cn1c(Cc2cccs2)nnc1SCC(=O)N[C@H](c1ccccc1)c1cccs1 9477274 CXBXOEOEHMAOID-HXUWFJFHSA-N 440.619 4.527 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N[C@H](c1ccccc1)c1cccs1 9514412 KNDAVOQTUOSCRO-OAQYLSRUSA-N 447.589 4.734 0 40 IJAB CCOc1cc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)ccc1OC 9631391 OXXOPCPTGRYZHD-XQNSMLJCSA-N 434.517 4.942 0 40 IJAB Fc1ccc(OCc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1 9665307 WYRABJFZXHAQHC-UHFFFAOYSA-N 443.481 4.932 0 40 IJAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(NC(=O)c2cccs2)c1 9724387 ZSQHTEGXWBJLBN-UHFFFAOYSA-N 443.528 4.864 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCC[C@@H]3c3cccs3)[C@@H](c3ccco3)C2)cc1 9823183 PZFKBUVCFMKXLV-NHCUHLMSSA-N 435.549 4.865 0 40 IJAB O=C(COc1ccc(Cl)cc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907503 UKFNPPUWXONWNW-UHFFFAOYSA-N 447.926 4.875 0 40 IJAB CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 10253114 PSNUFUCIMIMXOD-UHFFFAOYSA-N 436.558 4.938 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3Cl)cc2C)cc1 10314615 MIEZADBTBGJADK-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10337998 RGFLGFVFJNPJPZ-UHFFFAOYSA-N 440.540 4.915 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1Br 10359600 GGAFVPRYJRQZHH-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB COc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1Cl 10434984 RYEUDCWCOZCSNM-HNNXBMFYSA-N 430.835 4.809 0 40 IJAB O=C(O)c1sccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1 12559766 ZJQIDSUJQBQCNT-UHFFFAOYSA-N 449.460 4.659 0 40 IJAB COC(=O)c1ccc(Cn2c([C@H](NC(=O)c3ccccc3)C(C)C)nc3ccccc32)cc1 12615890 WMVXQZKARWXFOV-XMMPIXPASA-N 441.531 4.998 0 40 IJAB CCOc1ccc([C@@H](C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1 12919893 KGKYDFMNBZKNLS-MRXNPFEDSA-N 438.597 4.584 0 40 IJAB Cc1c(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)[nH]c2c1C(=O)CC(C)(C)C2 13003725 LWFKFMKCVIMSFJ-ZIAGYGMSSA-N 428.602 4.665 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)c4c[nH]c5ccccc45)n12)CCCC3 13027971 OYHUFXRRRMLCDC-UHFFFAOYSA-N 433.562 4.983 0 40 IJAB CCCN(CC(=O)Nc1ccc([C@@H](C)CC)cc1)CC(=O)Nc1ccc(F)c(F)c1F 13134780 RNQIFNMNEXYRNB-HNNXBMFYSA-N 435.490 4.907 0 40 IJAB CCOC(=O)C1CCN(c2ncnc3c2sc2nc(C)cc(-c4ccccc4)c23)CC1 13363311 AEHLIWLRKFQEKW-UHFFFAOYSA-N 432.549 4.994 0 40 IJAB Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccco1 14059807 CZUUIOMZUCUYOT-UHFFFAOYSA-N 431.930 4.583 0 40 IJAB CCOc1c(Cl)cc(C(=O)Nc2ccccc2I)cc1OC 15418148 PSQLHQXFRBXFSV-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1OCc1ccc(Cl)cc1Cl 15544114 OQLNISBAEWGYIY-UHFFFAOYSA-N 428.275 4.994 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N2CCCC2)cc1 15859642 ZZCHUZPJFIVPOX-VWLOTQADSA-N 445.563 4.796 0 40 IJAB O=C(NCc1ccccc1Cl)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15968583 IAOLOVVKVVETAQ-VWNXMTODSA-N 441.918 4.608 0 40 IJAB biogenic O=C(COC(=O)COc1ccc2oc3ccccc3c2c1)NCC12CC3CC(CC(C3)C1)C2 16044345 GSWALTVVTLYHEW-UHFFFAOYSA-N 447.531 4.841 0 40 IJAB Cc1c(Cl)cccc1N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 16780688 JSOBWSPBBCRFRJ-HSZRJFAPSA-N 436.983 4.877 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC[C@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 19083503 DCRAEIHXTNGAGT-AZUAARDMSA-N 437.613 4.547 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccccc2)nc2c1CCCN2CCc1ccccn1 19706799 HRAVUDRGPGJOHP-XMMPIXPASA-N 441.579 4.543 0 40 IJAB CCN(Cc1ccc(NC(C)=O)cc1)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1 19712725 VDYOPTPVDJCEEL-RPBOFIJWSA-N 437.584 4.525 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(C)=O)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 20095512 RGVYRFTWRFATNM-QHCPKHFHSA-N 429.520 4.582 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(CC)cc2Br)c(Cl)c1 20482419 FGMJIFGXTXXVSQ-UHFFFAOYSA-N 440.721 4.859 0 40 IJAB CCOc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22276616 JQHAXSVCFMCAGH-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1nc(SCc2nnc(-c3ccc(Br)cc3)o2)n(C[C@@H]2CCCO2)c1C 24513418 OMEDRCRMCBXMHE-INIZCTEOSA-N 449.374 4.784 0 40 IJAB O=C1c2ccccc2S(=O)(=O)N1Cc1nc(-c2cc3cc(Cl)ccc3o2)cs1 25317709 KJQITZYRAHCOPI-UHFFFAOYSA-N 430.894 4.554 0 40 IJAB CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nc2ccc(Br)cc2c1=O 32754539 VEZWMFBAIUZKPA-SNVBAGLBSA-N 437.363 4.713 0 40 IJAB Nc1nc(CSc2ncnc3c2cnn3-c2ccccc2)nc2sc3c(c12)CCCC3 32842569 ZIQHONIVSLOBGZ-UHFFFAOYSA-N 445.577 4.574 0 40 IJAB O=C(CCc1nc(-c2ccccc2)no1)N[C@@H](COc1ccccc1F)c1ccccc1 32936650 KMBARPATPQIZEV-NRFANRHFSA-N 431.467 4.745 0 40 IJAB CCCCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)N=C2O)cc1OCC 33423073 OOFJCBSFOHVMKA-XMHGGMMESA-N 438.480 4.780 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1cccc(Cl)c1 35291142 RHIAGTYHKPEPSL-GOSISDBHSA-N 446.935 4.633 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(OC)c1 35311972 ROUVAUNLPRWPHH-UHFFFAOYSA-N 445.548 4.631 0 40 IJAB COc1cccc(CNC(=O)c2sc(-c3nnn(-c4ccc(C)c(C)c4)c3C)nc2C)c1 38654785 LTHMSCMQTZSVBT-UHFFFAOYSA-N 447.564 4.563 0 40 IJAB CCOC(=O)CSc1ncc(-c2ccc(OC)cc2)n1-c1ccc(OC(F)F)cc1 44088120 GYOPQRHWTWLERL-UHFFFAOYSA-N 434.464 4.805 0 40 IJAB Cc1ccc(C)c(CN(c2cccc(Cl)c2)S(=O)(=O)c2cccn3c(C)nnc23)c1 49405203 WPWYKKPXHMPSOK-UHFFFAOYSA-N 440.956 4.703 0 40 IJAB COc1ccc(-n2nc(-c3nc(-c4ccc(Cl)cc4)no3)c3ccccc3c2=O)cc1 64949661 KXHMOSLSQVTOBA-UHFFFAOYSA-N 430.851 4.765 0 40 IJAB CCSc1nc2n(n1)[C@@H](c1ccccc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 80324650 GJVPVDKHOVADBX-SFHVURJKSA-N 425.945 4.971 0 40 IJAB Cc1ccc(OC2CCN(C(=O)c3cc(C)nc4ccc(Br)cc34)CC2)nc1 95465433 PJHCOLBNYKZTCW-UHFFFAOYSA-N 440.341 4.693 0 40 IJAB COC(=O)C[C@H](c1ccccc1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115052 FFFYYHNUZCGYDJ-LJQANCHMSA-N 446.455 4.575 0 40 IJAB biogenic CCn1cc(Cl)c(C(=O)N2CCN([C@H](c3ccccc3)c3cc(C)ccc3C)CC2)n1 96183708 CRFBNEQIPPXMEZ-XMMPIXPASA-N 436.987 4.721 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)c(F)c3)C2=O)c(C)c1 102763898 MJRFWFVTWDACHE-RJGXRXQPSA-N 434.442 4.633 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)c(Br)c1 103716166 OLZZMEAERIYXOW-OAHLLOKOSA-N 431.330 4.536 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220692468 CTSIMLMGNDMYHE-QGZVFWFLSA-N 445.368 4.575 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220723804 SMNDFBGHDQZWOY-PXNSSMCTSA-N 437.005 4.687 0 40 IJAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 222990917 XACSTZVQCKKPAB-YADHBBJMSA-N 435.549 4.901 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)c1 223206116 SUBGTMBDCXIANZ-GYZZIOIESA-N 430.504 4.778 0 40 IJAB CCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223804023 WCKVMCBXKRBYAN-LAUBAEHRSA-N 445.401 4.714 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 223972938 ZKTYBYALUSAYNG-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB O=C(NCCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223979128 IYYNJWSNMYSFNP-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 223990358 NBYLSKHBBHSFLJ-QHCPKHFHSA-N 442.625 4.819 0 40 IJAB Cc1ccc(CN(C(=O)CCSc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224177943 RNBLRKFELSEWPX-NRFANRHFSA-N 426.626 4.975 0 40 IJAB COc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c(C)c2)c1 224216307 GIXACFGUPRJYSP-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)cc1 224415165 VVBQBAFQWCYUCC-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F 224611979 BYVLPPVNAZPEMY-DHIUTWEWSA-N 430.508 4.894 0 40 IJAB CCC1(CC)C[C@@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2O1 225032676 PESBZKHOHZPUQI-GOSISDBHSA-N 436.961 4.524 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 225096737 KTGIZGNITPLWRT-PMACEKPBSA-N 442.625 4.569 0 40 IJAB COc1ccc([C@H](CC(C)C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 225526224 MOZSPBWQKCRXTN-HBVBNRCBSA-N 432.520 4.963 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257265367 LYJNGNIYVOFISD-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(C(F)(F)F)c1 408624254 GINPBMZIOCUJPC-UHFFFAOYSA-N 446.450 4.828 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 409063916 FEGJDCCHKJFMKG-AVPSXBMNSA-N 426.277 4.851 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)C1=O 409096369 JZDZGEHICLNHJQ-REIAIGDLSA-N 434.517 4.596 0 40 IJAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1Cl 409343610 HTTHISWDYYEDFR-UHFFFAOYSA-N 439.343 4.966 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(C(=O)CCN4CCCC[C@H]4C)CC3)n2)s1 2037834661 AKKCDYOBZVJHLR-QGZVFWFLSA-N 427.618 4.561 0 40 IJAB Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1 648600 VTQQTXFUFIHJAN-UHFFFAOYSA-N 449.352 4.945 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccccn1)c1cccnc1 1339091 WECLIVXYXIBEKN-HSZRJFAPSA-N 448.954 4.967 0 40 IJAB CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 1844734 APNWFHARCYAZRD-UHFFFAOYSA-N 447.535 4.673 0 40 IJAB O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc(Cl)c1Cl 2636142 VWBQPOIKUJLNMS-UHFFFAOYSA-N 437.352 4.779 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c1 2745016 LGCLDEQAQUQKDI-UHFFFAOYSA-N 440.324 4.765 0 40 IJAB Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@H](C)C(C)C)nnc1-c1ccncc1 3417717 DBMPYGZGLKXVPJ-OAHLLOKOSA-N 429.977 4.544 0 40 IJAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCC(c2nc3ccccc3s2)CC1 8882885 XVDCSAHCAVNVGU-UHFFFAOYSA-N 435.549 4.891 0 40 IJAB CCCCN1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8951860 OQEQOEKZETZOAR-CJAUYULYSA-N 435.955 4.653 0 40 IJAB biogenic CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1Cl 8983374 MKTPVHNVIQWECF-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 9156836 BWFXSGBDSPEUBL-UHFFFAOYSA-N 444.329 4.519 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c(C)c1 9238305 RMFQFMOYRKVMBC-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1F 9283538 AAFSYAVPPFNTRR-UHFFFAOYSA-N 433.508 4.623 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)COCc1cc(-c2ccco2)on1 9436464 ZLHIFLRXQPKAKQ-UHFFFAOYSA-N 440.887 4.605 0 40 IJAB CCN(CC)CCNc1nc(SC)nc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3 9461175 NBNRLWXPFUZSLR-UHFFFAOYSA-N 445.658 4.875 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccoc1C 9827258 HHRUXBNMSXWOKS-UHFFFAOYSA-N 435.347 4.668 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2CCc2ccccc2)cc1 9982226 MGHIPADOXRACRO-UHFFFAOYSA-N 444.560 4.927 0 40 IJAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)c1 10060191 POFCSBHRNWZWKT-DEOSSOPVSA-N 440.503 4.981 0 40 IJAB COc1cc(-c2nc3cc(NC(=O)COc4ccccc4)ccc3o2)cc(OC)c1OC 10120263 RNQRCSWVIMCPJC-UHFFFAOYSA-N 434.448 4.538 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 10218942 WWSZXKHETLYUOJ-UHFFFAOYSA-N 437.496 4.562 0 40 IJAB Cc1cc2c(s1)c1cnn(CC(=O)N3c4ccccc4[C@@H](C)CC3(C)C)c(=O)c1n2C 12156886 OEQDMVDAUAFUMZ-AWEZNQCLSA-N 434.565 4.577 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc1 12531801 BTUWBXJREAWCHY-UHFFFAOYSA-N 430.327 4.773 0 40 IJAB CCN(CC(=O)NCc1ccc(F)cc1)c1ncnc2scc(-c3ccc(F)cc3)c12 12797363 XVKZLUZZDOEVIU-UHFFFAOYSA-N 438.503 4.779 0 40 IJAB Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)NCCc3c[nH]c4ccccc34)cc2oc1=O 12884627 IIAHICYBUPTUDY-OAHLLOKOSA-N 438.911 4.671 0 40 IJAB biogenic O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1cccc(-c2nnnn2C2CC2)c1 12917757 SIYKJBFZSFUMPS-UHFFFAOYSA-N 436.928 4.633 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@H](c1ccc2c(c1)OCCCO2)C(C)C 14124006 GJQVDBRBSMUTKM-VWLOTQADSA-N 448.567 4.576 0 40 IJAB O=C(CSc1nc2ccccc2s1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 14138939 UYYFOVAEKWYIRK-QGZVFWFLSA-N 426.563 4.913 0 40 IJAB O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)Nc1ccc(Br)cc1 15880569 KNSQVGYLDOTBCY-UHFFFAOYSA-N 431.315 4.731 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc5ccccc5s4)C3)cc2n1 19117050 HMKOZFCCUSLOAY-AWEZNQCLSA-N 430.455 4.901 0 40 IJAB O=C([C@@H]1CCCCO1)N1CCC[C@H](c2nc(Nc3cccc(F)c3)n3ccsc23)C1 19294201 XWTZTMQSXWHDHE-YJBOKZPZSA-N 428.533 4.554 0 40 IJAB CCCCN(C)c1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20029476 YDKQUGXRRPKTKG-UHFFFAOYSA-N 425.602 4.927 0 40 IJAB COC(=O)C[C@H](N[C@@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1ccc(C)cc1C 20058060 ULHXJLRJVKEGRM-AHWVRZQESA-N 446.522 4.991 0 40 IJAB Cc1[nH]nc(-c2ccc(OCCN3C[C@@H](C)O[C@H](C)C3)cc2O)c1-c1ccc(Cl)cc1 20412688 WCUOFPDUYJZKGE-HZPDHXFCSA-N 441.959 4.899 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 20459951 YTCORAIRGHEABA-UHFFFAOYSA-N 433.382 4.510 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CCOC 22514189 UNPOGOLLWCJADI-UHFFFAOYSA-N 430.961 4.538 0 40 IJAB CCCCn1c(S[C@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)n[nH]c1=O 24793951 QHRISNDJTQJVFH-SFHVURJKSA-N 446.960 4.506 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(C)[C@@H]3CCc4ccccc43)cc2)cc1 29483768 NAHSPEWEZFUTNQ-RUZDIDTESA-N 443.547 4.895 0 40 IJAB COc1cc2sc(NC(=O)COc3ccc(Br)cc3)nc2cc1Cl 32127325 LJXGVSZXQSDHGO-UHFFFAOYSA-N 427.707 4.738 0 40 IJAB O=C1Nc2ccccc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccc(Br)cc3)=NN12 33695871 SDMCIDQKVYUJNZ-NFBKMPQASA-N 446.304 4.798 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccccc1 35372856 NEHDSZJABSKSIV-UHFFFAOYSA-N 441.000 4.643 0 40 IJAB O=C(c1csc(Nc2ccc(OC(F)F)cc2)n1)N1CCN(c2ccccc2F)CC1 36704670 BTAOWJWTHSSLSX-UHFFFAOYSA-N 448.470 4.590 0 40 IJAB CCCCOC(=O)c1ccc(Nc2c(C(=O)N3CCCC3)cnc3nc(C)ccc23)cc1 49004655 CONQSVCTKUZZLR-UHFFFAOYSA-N 432.524 4.875 0 40 IJAB COc1ccccc1N1CCN([C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 57406020 QSYXXUMHYIMYAT-HXUWFJFHSA-N 431.536 4.637 0 40 IJAB CC(C)CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccsc2c1=O 57478610 WJBINRPVQXHGHC-UHFFFAOYSA-N 427.595 4.724 0 40 IJAB Cc1cc(=O)n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccc(F)cc2)n1 57522309 OSEJQCPNXIATKI-UHFFFAOYSA-N 439.796 4.669 0 40 IJAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(F)ccc1C 59176490 QVVAVIPOPXXIOR-UHFFFAOYSA-N 428.533 4.672 0 40 IJAB CCCCCC[C@H](C)N(C(=O)c1nc2nc(C)cc(C)n2n1)c1ccccc1C(=O)OC 78899415 MSALYGGFMQJCPE-KRWDZBQOSA-N 437.544 4.533 0 40 IJAB COc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 95469773 RJHCCGDLRLZRMA-UHFFFAOYSA-N 440.547 4.652 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 113937532 UIDRIKMYXCXYLS-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)cc(C)c1 222491878 RWMXSFMYWOJZQP-RUZDIDTESA-N 448.994 4.885 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 222649155 CFSOYPWPQCFXLZ-QHCPKHFHSA-N 430.614 4.680 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccccc1 223512312 YIMITUFEDFXHLS-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 224033418 BRXAASKMFIFTJF-DEOSSOPVSA-N 440.653 4.994 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 224996466 LXJBVVGYOUVPGB-MOPGFXCFSA-N 430.976 4.831 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1 225012074 ZZDUSEITBQVDFG-LJQANCHMSA-N 428.598 4.613 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 225214501 WRRBIMOUDKIFLI-JOCHJYFZSA-N 430.976 4.833 0 40 IJAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OC)c(C)c1 225268543 BXZHPACOKMDUSU-IBGZPJMESA-N 444.578 4.747 0 40 IJAB O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257213060 CGAGKMLFDYFWES-KRWDZBQOSA-N 448.473 4.954 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)c2ccccn2)CC1 257320562 VXJGBQPIOJAEBV-UHFFFAOYSA-N 441.575 4.658 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc2C)c1 408624792 UQZHYNXFLXVMKT-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]12 408685069 OMQZPSYCJZKNHW-ZTQAJYAQSA-N 443.330 4.748 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O 409237832 JBWGKNUECOJFCS-LDADJPATSA-N 429.314 4.639 0 40 IJAB Cc1csc([C@H]2CN(C(=O)c3cc(C(C)C)nc4c3c(C)nn4C(C)(C)C)CCO2)n1 514166234 ARRFUVHKVDDZKM-GOSISDBHSA-N 441.601 4.597 0 40 IJAB Cc1n[nH]c(C)c1[C@H]1CCCN1CC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 540242111 QBCVURRECZNEHG-WIOPSUGQSA-N 441.579 4.593 0 40 IJAB CC[C@@H]1Oc2cc([C@H](C)NC(=O)N3CCC[C@H](c4cc5ccccc5[nH]4)C3)ccc2NC1=O 608743026 UGSVYQSDXOHWQV-NVVBAYIOSA-N 446.551 4.928 0 40 IJAB O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 1527215907 DYJSFTCYONWDQR-JMERFSKESA-N 439.364 4.713 0 40 IJAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 651752 QRISBMYKQGVTNE-SJORKVTESA-N 445.537 4.820 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c3c(cccc13)CC2 990057 OSSLGMABIVWQDG-LJAQVGFWSA-N 433.507 4.946 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(CC)cc4)nc3c2)cc1 1240291 RTGDBPUZEXZIAO-UHFFFAOYSA-N 429.549 4.672 0 40 IJAB CCOC(=O)CSc1nnc(COc2cccc3cccnc23)n1-c1cccc(C)c1C 1328442 ALWNBQYRTZQVRU-UHFFFAOYSA-N 448.548 4.667 0 40 IJAB Cc1ccsc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1csnn1)c1ccccc1 1357068 LVHUWBOUXNHSPF-IBGZPJMESA-N 440.594 4.745 0 40 IJAB O=C1N[C@]2(c3ccccc3)N(c3ccccc3)c3ccccc3[C@]2(Cc2ccccc2)C1=O 2077915 JHNZNZJOUPKCGV-FQLXRVMXSA-N 430.507 4.871 0 40 IJAB COc1ccc2c(c1)c(C(=O)COc1cc(C)cc3oc(=O)c4c(c13)CCC4)c(C)n2C 2095155 PCNSSUCWHXHMRP-UHFFFAOYSA-N 431.488 4.661 0 40 IJAB biogenic Nc1c(C(=O)Nc2cccc(F)c2)c2nc3ccccc3nc2n1CCc1ccccc1 2290818 RNQVEZSMNLAGMA-UHFFFAOYSA-N 425.467 4.801 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OC(C)C)cc1 2417810 MOCYGNIPJUFVQA-XMMPIXPASA-N 448.563 4.857 0 40 IJAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCCOc1cccc(C)c1 2985593 NRFPBNOWGZYGBO-CJLVFECKSA-N 429.472 4.806 0 40 IJAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCCOc1ccc(C)cc1 3297481 IYXSRZYWTNAUBD-QGZVFWFLSA-N 431.533 4.683 0 40 IJAB O=S(=O)(Nc1nc(-c2cccs2)nc2ccccc12)c1ccc(Br)cc1 3407028 FLYHAWUQOFODGD-UHFFFAOYSA-N 446.351 4.922 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)cc1 3515520 USVVKWRTLSEAIW-NSHDSACASA-N 441.119 4.820 0 40 IJAB CCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@@](CC)(C1CCCCC1)Cc1ccccc1-2 5093104 GWJQEGOXVQKVGA-XMMPIXPASA-N 426.582 4.876 0 40 IJAB COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(F)cc1 8437908 IGWFDYHRCQFWLD-UHFFFAOYSA-N 431.305 4.861 0 40 IJAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1 8443412 KYGPPJDRBIHQLH-UHFFFAOYSA-N 428.554 4.805 0 40 IJAB COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NC2CCCC2)cc1 8595066 OCGAPHDBOBMQRX-UHFFFAOYSA-N 437.565 4.912 0 40 IJAB CC[C@H](CCCN(CC)CCc1ccccc1)OC(=O)c1cc(OC)c(OC)c(OC)c1 8652420 XCMDZEPCYMTNGM-JOCHJYFZSA-N 443.584 4.993 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)Nc1ccc(OC[C@@H]2CCCO2)cc1 8723179 WKHITHFVPTYJNN-INIZCTEOSA-N 440.721 4.678 0 40 IJAB C[C@@H](c1ccccc1)n1c(SCC(=O)N(C)c2ccccc2)nc2ccccc2c1=O 8852939 MRWWDLMMZFEXGB-SFHVURJKSA-N 429.545 4.761 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2ccccc2c1=O 8938231 WLVJTBUJGZYPFJ-HOTGVXAUSA-N 427.545 4.550 0 40 IJAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(Cc3ccccc3)n2CC(C)C)sc1C 8946161 ZYHNHDNLKMDECS-MRXNPFEDSA-N 429.615 4.718 0 40 IJAB COC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9190721 ZAKSGJMIQVZIJF-VWLOTQADSA-N 426.472 4.562 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(F)c(F)c1 9225759 FLCXWTPAMLOILW-HSZRJFAPSA-N 440.446 4.584 0 40 IJAB O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)N[C@H]1CCCc2ccccc21 9403874 ISTHVTLNEIVNKA-QFIPXVFZSA-N 437.499 4.647 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9595352 QRKAVMFZRPXKOV-UHFFFAOYSA-N 437.521 4.823 0 40 IJAB Cc1cc(C)c(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)cc1C 9691394 VQSXAFLYEDDGKV-UHFFFAOYSA-N 440.543 4.571 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1c(Cl)cccc1Cl 9707808 XYXGYBGDTJYBKE-UHFFFAOYSA-N 434.308 4.689 0 40 IJAB CCCCn1nc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc2c1=O 9712151 MWZSHQZBVIYNKJ-KRWDZBQOSA-N 446.576 4.826 0 40 IJAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)cc1Cl 9785040 HMQJGUPXGVUJTQ-UHFFFAOYSA-N 446.916 4.639 0 40 IJAB O=C(/C(=C/c1ccsc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCC1 9864588 NPKXGQFPVYGMHG-SFQUDFHCSA-N 433.558 4.876 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 10295005 JTWMTEGQKXJRFD-UHFFFAOYSA-N 438.549 4.612 0 40 IJAB Cc1cccc(NC(=O)CNC(=O)CSc2nc3ccccc3n2CCC(C)C)c1C 12520478 QYPLILJXCJXDCS-UHFFFAOYSA-N 438.597 4.546 0 40 IJAB O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CN1Cc1ccc(F)cc1 12538655 YCDOLJGUOJUQEQ-HXUWFJFHSA-N 429.495 4.771 0 40 IJAB O=C(Nc1nccs1)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 12548655 QLDLKOMMLCPXLT-UHFFFAOYSA-N 428.322 4.503 0 40 IJAB Cc1cc(C)n(CCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n1 12742326 NNJHJZNGMWWALB-UHFFFAOYSA-N 430.430 4.800 0 40 IJAB COC(=O)Cc1ccc(OCc2nc3ccccc3c(-c3ccccc3)c2C(=O)OC)cc1 12771776 BVKCZENSNGSYMP-UHFFFAOYSA-N 441.483 4.983 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CC[C@H]1Cc2ccccc2NC1=O)c1ccccc1 12821001 LONBEWPPBNICRX-NQIIRXRSSA-N 441.531 4.707 0 40 IJAB CC(C)Oc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 12945412 KSKBJBFORAOXSZ-UHFFFAOYSA-N 427.504 4.553 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2ccco2)cc1 13026522 SEEIBPFFWHNKEA-XMMPIXPASA-N 432.520 4.731 0 40 IJAB O=C(Cc1coc2cc3c(cc12)CCC3)NCCNc1ncc(C(F)(F)F)cc1Cl 13097315 QHQCDDVFNUEMIT-UHFFFAOYSA-N 437.849 4.760 0 40 IJAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 13098779 VHSXQDDVLOLPIU-RTBURBONSA-N 446.532 4.997 0 40 IJAB Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1Cc1ccc2c(c1)OCO2 13133979 LBUSOGAUHXVFGP-UHFFFAOYSA-N 437.517 4.628 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)o1 13164535 JOQNDEBHUKIZMD-IBGZPJMESA-N 444.491 4.808 0 40 IJAB COc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 13502071 OEZBFUXJMZGJHQ-HSZRJFAPSA-N 449.576 4.989 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1cccs1 13679665 NDCQYNZIBABNAW-UHFFFAOYSA-N 440.468 4.844 0 40 IJAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 14155710 TYEZCFOZECCRRF-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCC(Cc2ccccc2)CC1 14242171 URGQRZINBLACFC-UHFFFAOYSA-N 449.601 4.668 0 40 IJAB O=C(Nc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14427510 MCHKMNZGXLFHNZ-UHFFFAOYSA-N 447.771 4.686 0 40 IJAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)NC3CCN(Cc4ccccc4)CC3)c2C)cc1 15425561 CTEWKHYCEZFEHJ-BUHFOSPRSA-N 442.607 4.651 0 40 IJAB Nc1c(Cl)cc(Cl)cc1C(=O)OCc1nnc(-c2ccc(Br)s2)o1 18169997 PGUMYCQRYGOVOB-UHFFFAOYSA-N 449.113 4.807 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(CC[C@@H](C)c2ccccc2)C1 19455648 IMLRRYFTIZEGKX-SKCUWOTOSA-N 442.607 4.708 0 40 IJAB CCc1n[nH]c(C(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c34)CC2)c1C 19520917 VIVNDBYFOUXLGE-UHFFFAOYSA-N 449.477 4.979 0 40 IJAB CC(C)NC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 19648096 YPGFTJHFUXAJDQ-HRCADAONSA-N 448.629 4.867 0 40 IJAB CCSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 20104993 OBKYUNKVZQQKFG-UHFFFAOYSA-N 432.611 4.924 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N(C)Cc1ccc(Cl)cc1 20453133 TUGACIOLKWAHBR-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCOc1ccc(C(=O)CCC(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)cc1 21209286 JAEFWKHGFWMZIF-UHFFFAOYSA-N 435.480 4.602 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 22280833 SRCZFOWJZOTYPK-NRFANRHFSA-N 436.577 4.685 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(C)cc3C)c3ccccn23)cc1OC 22760261 YPTARLISDDCRKK-UHFFFAOYSA-N 443.503 4.639 0 40 IJAB COc1cc(CC(=O)OCc2cc3ccc(SC)cc3nc2Cl)cc(OC)c1OC 23053372 ZIOAFXKGKVBSLV-UHFFFAOYSA-N 447.940 4.922 0 40 IJAB O=C(c1ccc(C2SCCCS2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 24142503 MGOBJOUDVJIGMQ-UHFFFAOYSA-N 432.655 4.810 0 40 IJAB CC[C@@H](c1ccccc1)[C@](O)(c1ccc(OCCN2CCOCC2)cc1)c1cccs1 24717502 IEZMQMOJSXSXEJ-AZGAKELHSA-N 437.605 4.889 0 40 IJAB biogenic COc1cccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccccc2Cl)c1 28534824 JJZHQWUUMHWLSO-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1 29706366 LGUUMUGCRMSJMW-UHFFFAOYSA-N 426.904 4.594 0 40 IJAB COP(=O)(OC)[C@H](NC(=O)c1ccc(C)cc1)c1nnc(Nc2ccccc2)s1 32624701 XMHWHAWBPHUTJC-KRWDZBQOSA-N 432.442 4.505 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)NCc2ccccc2CN2CCCC2=O)cc1C 32787599 KHGGKFNTYJTLCX-UHFFFAOYSA-N 440.543 4.587 0 40 IJAB Cn1c(CNC(=O)c2ccccc2CSc2nc3ccccc3o2)nc2ccccc21 32819196 YCFUVEZLMLLUGE-UHFFFAOYSA-N 428.517 4.937 0 40 IJAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@@H](c1ccccc1)c1cc2ccccc2o1 32845890 OIUNSRCCBPRCML-SANMLTNESA-N 437.499 4.898 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1 33012586 ALCCGPRFOSGVEZ-UHFFFAOYSA-N 443.459 4.598 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(C#N)cc2)cc1 33784393 OLFIMJGJJTXERV-QFIPXVFZSA-N 431.517 4.905 0 40 IJAB COc1cc(C(=O)Nc2cccc3ccccc23)cc(I)c1OC 34763783 LSPHVVYXKAFQFM-UHFFFAOYSA-N 433.245 4.714 0 40 IJAB Cc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2csnn2)c1 35311145 JKTHCPZNJIPTHJ-QHCPKHFHSA-N 448.592 4.679 0 40 IJAB O=C(NCCCc1ccc(F)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 44906523 HUZHJTOHNIDFGX-UHFFFAOYSA-N 433.365 4.549 0 40 IJAB COc1cc([C@H]2[C@H](Oc3ccccc3)C(=O)N2Cc2ccccc2)ccc1OC(F)F 48339790 VZDGIQIFTZVYEM-VXKWHMMOSA-N 425.431 4.828 0 40 IJAB CCN(CC)[C@@H](CNC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2C)cc1)c1ccsc1 58133568 NWUYGTOUBYKNBN-AVRDEDQJSA-N 442.629 4.967 0 40 IJAB Cc1ccc([C@@H](NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2)cc1 58169958 PJZMHRAXSYEKAN-DEOSSOPVSA-N 431.927 4.547 0 40 IJAB CCCNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 58174009 AVYMPCMYLMFRNH-UHFFFAOYSA-N 435.911 4.984 0 40 IJAB CCOCCCn1c(SCC(=O)Nc2c(C)cccc2Cl)nc2ccccc2c1=O 67290922 SFPHGIXQILIGPH-UHFFFAOYSA-N 445.972 4.516 0 40 IJAB COc1cc(CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)cc(OC)c1 70635071 KZWBKOARFWKSRE-UHFFFAOYSA-N 444.563 4.710 0 40 IJAB Cc1nc(-c2ccccc2F)sc1[C@@H](C)NC(=O)Nc1ccc(C(N)=O)c(Cl)c1 72305856 ADLWSBDOFIXUBA-LLVKDONJSA-N 432.908 4.893 0 40 IJAB CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc(F)c(F)c3F)n2)cc1 79023087 ZIASDQFJULOZLB-UHFFFAOYSA-N 433.455 4.548 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N(C)C2CCN(Cc3ccncc3)CC2)c1 95446720 GOPDMENHUAQUOJ-MHZLTWQESA-N 442.607 4.975 0 40 IJAB COc1cc(CNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(Br)c1O 95946548 FHLWBTVKIFOZPE-VIFPVBQESA-N 449.128 4.554 0 40 IJAB O=C1C[C@@H](c2ccc(Cl)cc2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96115899 YYAVTOIZLUBRPZ-INIZCTEOSA-N 434.831 4.966 0 40 IJAB biogenic Cc1ccc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4cc5c(F)cccc5[nH]4)CC3)o2)cn1 100155926 DSYLZWBKWPQXHX-IYBDPMFKSA-N 433.487 4.764 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1 219165276 ZUOBJMHBFPUGTA-MRXNPFEDSA-N 440.952 4.702 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12 222765373 ZPHWEWGASQZLNX-HNNXBMFYSA-N 445.346 4.689 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 222837735 RSVHUYOPUVNVTQ-HSZRJFAPSA-N 442.625 4.651 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccccc1OC)c1ccccc1 223345550 AHVOSOIDIGHBIA-AREMUKBSSA-N 430.548 4.882 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 224049899 IYIQIXVSKYBBGC-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 224183517 GZGOUDCGQOTSNA-RUZDIDTESA-N 436.596 4.857 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)N(C)Cc2cccc(Cl)c2)c1 224486662 ULFVZFWTVTVVAB-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(C)cc3)cc2)c1 224535065 GOFCZQKQXWQUOW-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB COC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)O)c3ccc(Cl)cc3)ccc2s1 225231751 SBCWPYBSYKYFHE-OAHLLOKOSA-N 448.953 4.844 0 40 IJAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2F)C1)N1CCCCC1 257318143 VMQPGZQMEHHVIV-SANMLTNESA-N 438.543 4.530 0 40 IJAB C[C@@H](C(=O)N1CCCCCC1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 408683408 MUHWAHYAQNBPAG-QMMMGPOBSA-N 438.138 4.687 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Cl)c2O)C1=O)Nc1ccc(F)cc1 408873990 YHKJXAWJALDRQF-NSIKDUERSA-N 441.267 4.513 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 409028365 MEAVFQZNEJBDIJ-IBGZPJMESA-N 438.549 4.889 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2cccc(C)c2)cc1 409063323 KOJSTAFKIUQMNI-UHFFFAOYSA-N 440.609 4.501 0 40 IJAB O=C(c1ccc2c(c1)nc(O)n2C1CCCC1)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1 542091982 CGTVAXRWQVCOCM-MRXNPFEDSA-N 447.461 4.550 0 40 IJAB C[C@](Cc1nc2ccccc2s1)(c1ccccc1)c1nc(-c2ccc(C(N)=O)cc2)no1 546299415 PFCBDWOBCDBXOF-VWLOTQADSA-N 440.528 4.994 0 40 IJAB CCS(=O)(=O)c1cccc(CC(=O)Nc2cccc(-c3ccc(F)cc3Cl)n2)c1 552760443 FGTHZPOLRZQJQS-UHFFFAOYSA-N 432.904 4.516 0 40 IJAB C[C@@H](NC(=O)CC1(CN2Cc3ccccc3C2=O)CCCCC1)c1nc2ccccc2[nH]1 1548349495 LUESWVRJTOXNBT-GOSISDBHSA-N 430.552 4.737 0 40 IJAB O=c1cc(CN2CCC(F)(c3ccccc3OC(F)(F)F)CC2)c2ccc(O)cc2o1 1559791116 RDXAFLAUJZNGNG-UHFFFAOYSA-N 437.389 4.858 0 40 IJAB COc1ccc(CN(CCCS(=O)(=O)C(C)(C)C)[C@@H]2CCCC[C@H]2C)cc1OC 1653913767 HAYAQEHWPNPMJA-UYAOXDASSA-N 425.635 4.688 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(Br)cc2I)c(C)c1 1265944 DDTPCTWEVHXLND-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(Br)cc1 2256904 OHKWPIWCJAOECL-UHFFFAOYSA-N 448.320 4.855 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 2651698 DLSWGRFWMGCIBS-UHFFFAOYSA-N 443.290 4.954 0 40 IJAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(F)ccc21)Nc1ccc(Cl)cc1 2689866 MNCLCXXUUZTFQH-UHFFFAOYSA-N 434.854 4.664 0 40 IJAB COc1ccc(CNC(=O)[C@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)cc1 3438084 WHQDCMMLIMQYAT-URXFXBBRSA-N 434.561 4.866 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl 4109608 MLSJRXCETXEQCG-UHFFFAOYSA-N 425.941 4.616 0 40 IJAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)Nc1ccccc1)OCO3 6446144 INTABUSHIWGEJA-UHFFFAOYSA-N 443.528 4.656 0 40 IJAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1 7497028 CUURSAILNUAJFH-UHFFFAOYSA-N 427.976 4.849 0 40 IJAB O=C1O[C@@H](C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)Cc2ccccc21 9281740 MDQPMDOILXAJCD-MRXNPFEDSA-N 433.316 4.761 0 40 IJAB CCCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O 9398902 XOIREDQSQGNDDA-ZIAGYGMSSA-N 447.963 4.957 0 40 IJAB COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCc1ccccc1Cl 9680307 VGVOQXRDNWKOEE-XKZIYDEJSA-N 448.931 4.698 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 9730169 UPJVIHGQECANOL-NOZRDPDXSA-N 432.495 4.635 0 40 IJAB O=C(COc1ccc(-c2ccccc2)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1 9885269 GARGGJROCOAEEI-UHFFFAOYSA-N 428.532 4.675 0 40 IJAB C[C@@H](c1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)n1-c1ccc(F)cc1)N(C)C 9952468 HCSUGAPXPGDMIE-JKSUJKDBSA-N 438.572 4.881 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 10009655 NYFWRECNQWCADK-UHFFFAOYSA-N 430.551 4.613 0 40 IJAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCS[C@@H]1c1ccccc1F 10025408 ZOFBKNGWVACKPX-GOSISDBHSA-N 446.598 4.656 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CN2CCCCC2)cc1 10339129 GQLVYZWTPYHMDK-UHFFFAOYSA-N 427.548 4.855 0 40 IJAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1 10423779 XCRAGYFEFYPMRG-JWIKTPOESA-N 447.000 4.620 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 10903249 SXFOWLGRZYQXPU-INIZCTEOSA-N 432.351 4.939 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 11072118 HNPSVZDZSUANJI-MHZLTWQESA-N 449.554 4.825 0 40 IJAB Cc1cc2nc(C3CCN(C(=O)c4cc5c(s4)CCC5)CC3)cc(C(F)(F)F)n2n1 12186721 SGLSZFWWWGMHIG-UHFFFAOYSA-N 434.487 4.627 0 40 IJAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)c4ccc(Cl)nc4)ccc3n2C)n1 12323871 DGBLFEFDODOYCZ-UHFFFAOYSA-N 438.944 4.573 0 40 IJAB CC(=O)c1ccc(-c2ccc([C@H]3NC(=S)NC(C)=C3C(=O)Nc3ccc(F)cc3)o2)cc1 12565728 GJACRGHHYVRNOU-JOCHJYFZSA-N 449.507 4.720 0 40 IJAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(Cl)cc1 12600150 RIDNBYVWQJRBFQ-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)CCc2ccco2)c1 12783894 ZUGGIEYRFVFCFK-UHFFFAOYSA-N 442.537 4.674 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870381 DRNDRDZLVUJFHN-GOSISDBHSA-N 446.935 4.633 0 40 IJAB COc1cc(Br)c(CC(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)cc1OC 14119454 SEKMCZGASQCCNP-LLVKDONJSA-N 446.263 4.905 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3ccco3)CC2)cc1 14291254 XGEAYSCNOBDEDC-VAWYXSNFSA-N 449.938 4.856 0 40 IJAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)c2ccccn2)cc1OC 15669885 VELNUZHBPPSYHK-UHFFFAOYSA-N 444.487 4.669 0 40 IJAB CCN1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2Cl)CC1 17100030 ITFNGNGUQFZWEV-UHFFFAOYSA-N 436.383 4.931 0 40 IJAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccccc1F 17191669 CZJCUWIKQSROKW-UHFFFAOYSA-N 434.496 4.596 0 40 IJAB CCCn1cc(C(=O)N2CCC[C@@H](c3noc4nc(CC)cc(C(F)(F)F)c34)C2)c(C)n1 19526035 PLTHKTMSXHYNQZ-CQSZACIVSA-N 449.477 4.739 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(N)=O)CCN(C(=O)Cc3cccc(F)c3)CC2)c1 19700404 DFJROUFHLYDWMM-UHFFFAOYSA-N 444.550 4.680 0 40 IJAB Cc1nc([C@]2(O)CCCN(C(=O)C(C)C)CC2)sc1CCOc1ccccc1Cl 19738757 XXPZPVRZHLYJOZ-QFIPXVFZSA-N 437.005 4.583 0 40 IJAB CC(=O)Nc1sc2c(c1[C@@H](c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2 19938415 CXEQWULPHNOXAL-HXUWFJFHSA-N 436.524 4.608 0 40 IJAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(C)c1 20152589 AOCRGOWBBASKSK-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3n2)cc1 20610086 QXSRFCUTZMVZPJ-UHFFFAOYSA-N 430.508 4.878 0 40 IJAB N[C@@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 21302541 ZFJBDWMQQYJVFW-UPVQGACJSA-N 435.907 4.581 0 40 IJAB O=C(CCn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)Nc1ccccc1F 23138339 JDALHYOTLWZLFM-UHFFFAOYSA-N 427.888 4.946 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](NCc2ccccc2CN2CCOCC2)c2ccccc2)c1 23908546 KMKMNLDRYMLLCL-HHHXNRCGSA-N 443.591 4.605 0 40 IJAB C[C@@H](NC(=O)c1sc2cc(F)ccc2c1Cl)[C@H](c1ccccc1)N1CCOCC1 25356400 KTUOLHGIWLZTFO-JLTOFOAXSA-N 432.948 4.886 0 40 IJAB O=C(NCCSCc1ccsc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 32448872 FTNNHRAHXZMPDZ-UHFFFAOYSA-N 444.043 4.538 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCc1ccccc1C#N 35144630 IESLCWTZCBQKFD-JOCHJYFZSA-N 431.517 4.905 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2c(C)cccc2C)o1 39574425 CLDYHYBNWLZCRB-UHFFFAOYSA-N 429.476 4.853 0 40 IJAB CSc1nc(C)c(CCC(=O)Nc2nnc(SCc3cccs3)s2)c(C)n1 39981752 GNYFWLJCEIZESI-UHFFFAOYSA-N 437.641 4.592 0 40 IJAB C[C@@H](C1CC1)N(C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1)C1CC1 48303132 ZEBDPXNFJCWDRR-SFHVURJKSA-N 437.547 4.945 0 40 IJAB COc1ccc([C@H]2CC(=O)c3cc(C(=O)Nc4cc(Cl)ccc4C)c(=O)[nH]c3C2)cc1 64959349 JXZPTTMNUUYVQY-OAHLLOKOSA-N 436.895 4.510 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(F)cc(F)c4)nccn3n2)cc1 72328562 GVPJQIPFFZNPFI-UHFFFAOYSA-N 440.475 4.804 0 40 IJAB O=C(NCc1cn2cc(Br)ccc2n1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F 78648454 USYNCXNIDHWLLX-CABCVRRESA-N 438.247 4.536 0 40 IJAB CCOC(=O)c1sc2nc(C)nc(N[C@H](C)c3nc(Cc4ccccc4)no3)c2c1C 79046732 UIVOKOZOFMWQHV-CYBMUJFWSA-N 437.525 4.632 0 40 IJAB COCCn1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc2cc(Cl)ccc21 95473746 BWNWIQJWQAIEGA-UHFFFAOYSA-N 447.362 4.718 0 40 IJAB CC(C)C[C@H](C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 105117676 ZHJHWQJOQPSQLR-FVQSIRDASA-N 437.367 4.537 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1C 218799495 HVTNGGDOWUDSGY-QGZVFWFLSA-N 428.579 4.681 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(C)cc2)c1 222544035 YOWOANRGYYCSPO-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCc1ccc(N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 222640061 GMKTUIMDBYWRJS-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 222679280 BKRAYXZCPCXTLZ-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 223031270 FZZZBWKAKVOQTC-OAQYLSRUSA-N 432.564 4.861 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccco1 223336413 PHVKZUMLSFDXEA-DHIUTWEWSA-N 432.549 4.907 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 223567303 LUUCZCUZZOCHDM-UHFFFAOYSA-N 449.016 4.569 0 40 IJAB CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)c3cc(Cl)ccc3Cl)n2)cc1 223586825 PHHHHYVFPPNLAV-UHFFFAOYSA-N 440.352 4.819 0 40 IJAB CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2C)c1 224121441 JGBUIQYCFPTCGO-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB Cc1cc(C(=O)N(C)Cc2ccccc2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224214968 GLPREOAOTGSHBT-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 224227992 XJIBZKJZBKEQJL-INIZCTEOSA-N 428.941 4.656 0 40 IJAB CN(c1ccc(Cl)c(C(=O)Nc2ccc(F)cc2F)c1)S(=O)(=O)c1ccccc1 224333375 ZVENVHVKRFNITI-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 224555836 NORUQSLWKCOWEH-KRWDZBQOSA-N 442.512 4.649 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 224966669 XEFGFAKPAWZGCD-QHCPKHFHSA-N 444.616 4.681 0 40 IJAB Cc1cccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 225986858 QGTUDXUVYCIOQF-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB COc1cccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)Cn4ccnc4C(C)C)C3)c2)c1 257245086 IOAUWADCAJOAFQ-OAQYLSRUSA-N 432.568 4.792 0 40 IJAB O=C(c1cccc(F)c1F)N1CCC(Cc2ccnc(Nc3cc(C4CC4)n[nH]3)c2)CC1 257257213 KOOUUULFVNHEDB-UHFFFAOYSA-N 437.494 4.799 0 40 IJAB COc1cccc(CC(=O)NC[C@H]2CC[C@H](c3c(C(N)=O)sc4ccccc43)CC2)c1 257329473 XKCODNWUTSIFDU-SAABIXHNSA-N 436.577 4.642 0 40 IJAB O=C1c2cccnc2C(=O)N1c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1 408723077 ZGCFDJQKCQOAHP-UHFFFAOYSA-N 431.536 4.990 0 40 IJAB CC(C)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3ccccc23)C1=O 409134192 NQQOYDGTJJZODW-CTPANLQCSA-N 439.581 4.735 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O 409219442 QOLQTCJRCDGPNP-XSFVSMFZSA-N 425.506 4.645 0 40 IJAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 651750 QRISBMYKQGVTNE-IRXDYDNUSA-N 445.537 4.820 0 40 IJAB O=C(NCc1ccc(F)cc1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 674298 JTHZGKSHNRNWBZ-JSGCOSHPSA-N 442.800 4.859 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)cc1 886665 HQUAOFRWGGDACT-UHFFFAOYSA-N 446.532 4.769 0 40 IJAB COc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c(OC)c1 912324 QIDCSLHESISIPS-GFCCVEGCSA-N 429.567 4.564 0 40 IJAB Cc1cccc(NC(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3n3nnnc23)c1 1367182 RWRAWILENWXHCQ-UHFFFAOYSA-N 437.507 4.524 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1OC 2412837 HBCUUUFBSMCLDQ-HXUWFJFHSA-N 448.500 4.633 0 40 IJAB CC(C)(C)c1cc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)n(-c2ccccc2)n1 2644974 LOESVHRMUXKIDV-UHFFFAOYSA-N 444.535 4.766 0 40 IJAB O=C1OC(c2ccc(I)cc2)=N/C1=C/c1cccc2ccccc12 2771585 JVBFPWJLZXHJRP-LDADJPATSA-N 425.225 4.789 0 40 IJAB CC(=O)Nc1ccc(C(=O)Nc2ccc3c(ccc(/C=C\c4ccc(N)cc4)[n+]3C)c2)cc1 4522607 YBADFSSGOPYXTD-UHFFFAOYSA-O 437.523 4.628 0 40 IJAB COc1ccc([C@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@H]3c3[nH]c4ccccc4c32)cc1 8790019 WSSOCNIZDFFRJM-CLOONOSVSA-N 440.499 4.884 0 40 IJAB biogenic CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(OC)cc4)ccc3O)nc2c1 9064919 DJMDURMAQPLEHG-UHFFFAOYSA-N 447.516 4.898 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1nn(-c2cccc(Cl)c2)ccc1=O 9130071 HHARXQZJOROPFV-UHFFFAOYSA-N 428.197 4.810 0 40 IJAB CSc1cccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)c1 9254926 PVMAMHISTVXUJV-VAWYXSNFSA-N 439.512 4.545 0 40 IJAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1O 9295732 DBIRAKDPPGZLCZ-NVNXTCNLSA-N 438.274 4.539 0 40 IJAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1 9377079 FMZZUSNZFAQFJK-AWEZNQCLSA-N 445.928 4.502 0 40 IJAB CCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)c1 9409078 PVMUFGLQKRQVRM-VWLOTQADSA-N 449.551 4.933 0 40 IJAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccncc3)=NN12 9461637 GHXNBLMMZYJKJU-FQEVSTJZSA-N 441.373 4.590 0 40 IJAB COc1cccc(NC(=O)[C@H](Sc2nncn2-c2ccccc2OC)c2ccccc2)c1 9547179 FJNHLVFOQKQCDP-JOCHJYFZSA-N 446.532 4.757 0 40 IJAB COc1ccccc1-n1c(-c2ccccc2)cnc1SCc1cc(=O)n2ccsc2n1 9671439 IXMGHHLZIHNNNH-UHFFFAOYSA-N 446.557 4.910 0 40 IJAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9712254 VFTJFSKMXBCRPQ-OAHLLOKOSA-N 437.550 4.695 0 40 IJAB O=c1cc(CSc2nc(Cc3cccs3)n[nH]2)c2ccc(Br)cc2o1 10634048 WMXRWFHYAHPDIO-UHFFFAOYSA-N 434.340 4.618 0 40 IJAB C[C@@H](CNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1nc2ccccc2n1C(F)F 10640539 LCBVIKUZTALOGX-LBPRGKRZSA-N 445.470 4.952 0 40 IJAB CNC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CC[C@H](C)C2 12064236 NIBOJEBPSXLKDE-HNNXBMFYSA-N 432.545 4.716 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cc(C(C)C)no3)cc2n1 12230177 DMLUIQQICQKLGW-MRXNPFEDSA-N 435.450 4.789 0 40 IJAB COC(=O)c1ccc(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)o1 12645508 YYCPESKBQXOOFX-NTCAYCPXSA-N 442.471 4.984 0 40 IJAB O=C(COc1ccc(F)cc1Cl)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 12733472 XBGQLYWBBHUVJW-UHFFFAOYSA-N 436.270 4.753 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1Br 12753353 XOZJOPKNJGAKHI-KRWDZBQOSA-N 432.314 4.596 0 40 IJAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C 12767459 SANSMPKWEZYTND-UHFFFAOYSA-N 441.597 4.617 0 40 IJAB Cc1cc(Br)cc(Cl)c1OC(=O)[C@H](NC(=O)c1ccccc1F)C(C)C 13074411 CAIUNENJMBSHFP-MRXNPFEDSA-N 442.712 4.910 0 40 IJAB O=C1CCCN1CCCNc1ncnc2scc(-c3ccc(Br)cc3)c12 13135124 RYOXUBUDTIRRMU-UHFFFAOYSA-N 431.359 4.545 0 40 IJAB CCCCOc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OC 13137302 OLZJKHMEYYZVOA-ATVHPVEESA-N 430.298 4.981 0 40 IJAB CC1(C)Cc2c(cnn2Cc2cccc(Cl)c2)[C@H](NC(=O)CCc2cc(Cl)no2)C1 13992460 FIGQWRDKKHSVEP-GOSISDBHSA-N 447.366 4.989 0 40 IJAB CC[C@H](c1nnc(SCc2nc(-c3cccs3)no2)n1Cc1ccccc1)N(C)C 14137773 PNAKXGBXYJCSBT-MRXNPFEDSA-N 440.598 4.743 0 40 IJAB CCc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 14155221 BZYZJVBSVSRTPG-UHFFFAOYSA-N 440.609 4.759 0 40 IJAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)C1=O 14792026 VCUWVXFMCJGETI-SANMLTNESA-N 443.503 4.583 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 15604946 KNNWUDVFOCSEGI-HXUWFJFHSA-N 433.474 4.689 0 40 IJAB Cc1nc(S[C@H](C)C(=O)Nc2cccc(Br)c2)n(C[C@H]2CCCO2)c1C 18596334 YTEZWCOAUREMEM-RHSMWYFYSA-N 438.391 4.561 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)Cc3cccs3)C1)N2 19127249 OXHUOTDOHLMMEI-UNQWWWNPSA-N 440.535 4.658 0 40 IJAB COc1cccc([C@@H]2CN(Cc3cn(C(C)C)c4ccccc34)C[C@]23CCCC(=O)N3)c1 19454813 XETDWYHKPSMVMJ-RPLLCQBOSA-N 431.580 4.869 0 40 IJAB CCc1onc(C)c1C(=O)N1CCC(c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)CC1 19521098 XTAPIQPJZPJPON-UHFFFAOYSA-N 449.477 4.750 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@@H]2CC23CCC3)C1 19579698 HAZZSXBNMDIWOS-WXVAWEFUSA-N 434.555 4.532 0 40 IJAB CC(=O)N[C@H]1CCO[C@@H](c2cccc(NC(=O)C3(c4ccc(Cl)cc4)CCC3)c2)C1 19712253 NUGDGGDTTRRADA-FCHUYYIVSA-N 426.944 4.757 0 40 IJAB COc1cc(C)ccc1CN1CCC[C@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 19754990 WYQIUCSSWCKRGG-QHCPKHFHSA-N 448.542 4.508 0 40 IJAB Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O 19939368 HSDLJQVEXVZPQJ-QHCPKHFHSA-N 443.469 4.605 0 40 IJAB C[C@@H]1Cc2cc(C(=O)NC3CCCCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448404 UKZPMMGCYSKHTC-OAHLLOKOSA-N 432.973 4.542 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4cc(C)cc(C)c4)cc3n2)cc1Cl 20610875 KVKUIRNPICVPTO-UHFFFAOYSA-N 436.899 4.717 0 40 IJAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22255883 PGKGLOCEYHBDOC-IBGZPJMESA-N 438.959 4.964 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Nc4ccccc4)cc3)C2)cc1 22258640 NJCCSVWZZIUJRD-HXUWFJFHSA-N 449.576 4.778 0 40 IJAB COc1ccc(CN2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1F 22919375 LIBXAXQQXACVRJ-FQEVSTJZSA-N 447.554 4.646 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CC(c1ccccc1)c1ccccc1 23221593 NALCCTZEAGOLCZ-LJQANCHMSA-N 442.515 4.516 0 40 IJAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 25325829 RLNQAXYBTASTCQ-UHFFFAOYSA-N 440.522 4.636 0 40 IJAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c[nH]c2c1 36354289 XGNRSZOQIOAEPO-XMMPIXPASA-N 433.552 4.843 0 40 IJAB CN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)c1ccccc1 57487956 XHTPCPHROLWOFI-UHFFFAOYSA-N 441.965 4.856 0 40 IJAB Cc1sc(=O)n(CC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1-c1ccc(F)cc1 58434374 XITOGOSUXKFNPZ-UHFFFAOYSA-N 439.556 4.899 0 40 IJAB Cc1c(Cl)c(CN2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)nc2ccccc12 70017499 MSCZXRMVKRHJNU-UHFFFAOYSA-N 449.938 4.622 0 40 IJAB COc1ccc(-c2ccc(CN3CCC[C@H]([C@H](NC(C)=O)c4nccs4)C3)cc2)cc1 72337745 HUSFNUKPERIBAJ-UPVQGACJSA-N 435.593 4.908 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@@H]2CCCN2C(=O)c2[nH]nc3c2CCCCC3)n1 72372596 DVPOXDHGNUHAIJ-FQEVSTJZSA-N 436.585 4.868 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)CCC2 72372884 PIGNZKJTMGTPIY-FQEVSTJZSA-N 439.629 4.860 0 40 IJAB C[C@H](CCN1CCC([C@H](NC(=O)c2ccccn2)c2nccs2)CC1)c1ccccc1 72394627 VENJJJQIGZJTKF-XXBNENTESA-N 434.609 4.915 0 40 IJAB Cc1ccc(-c2cc(CS(=O)(=O)NC3(c4ccc(Br)cc4)CC3)on2)cc1 84171868 HFDLXXQPFQDQGK-UHFFFAOYSA-N 447.354 4.521 0 40 IJAB ClC1(Cl)C2(Cl)[C@]3(Cl)C4(Cl)C5[C@@]3(Cl)C1(Cl)[C@]5(Cl)[C@@]42Cl 104078587 OGEQIWGKGWHXGM-DMJWPRATSA-N 428.184 4.688 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccccc2CC)cc1OC 108987866 GFWMRUILWNEGRP-UHFFFAOYSA-N 439.293 4.903 0 40 IJAB CC[C@H](C(=O)Nc1cc(C)ccc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682288 KXQJQSRBUCAHDJ-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223113499 DMDKJXVQVIHFMO-XMMPIXPASA-N 434.967 4.659 0 40 IJAB Cc1cc(C(=O)Nc2ccc(F)cc2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224217431 LRSFVSLRRFPASS-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C)c(C)c1 224226337 UTUUUOGHCREJAK-RUZDIDTESA-N 436.596 4.857 0 40 IJAB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224529153 OOMIVYSWENQIRO-NTEUORMPSA-N 430.888 4.932 0 40 IJAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224555278 HKWFFCGPFZFRAH-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1OC 224809293 RLXYDYOWUWHVGU-UHFFFAOYSA-N 441.593 4.997 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1NC(=O)C(C)C 224979930 MRBZFISNFMJNHU-UHFFFAOYSA-N 447.626 4.794 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)cc1NC(C)=O 225310815 AJAXVWSQKAWCRD-PMACEKPBSA-N 438.578 4.596 0 40 IJAB Cc1ccc(CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(N)cc2)cc1 225312425 YDXNQDJCSCXDLJ-UHFFFAOYSA-N 431.355 4.735 0 40 IJAB Cc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225528273 APEAIMXYNBUINQ-IBGZPJMESA-N 430.976 4.749 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 225575509 WSFORRXHARCUQS-INIZCTEOSA-N 436.980 4.654 0 40 IJAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C 225638336 QRPBNDAXRSOYRM-DNQXCXABSA-N 447.608 4.521 0 40 IJAB NC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 226341027 RACFLXMJTJCNTN-ZZXKWVIFSA-N 445.538 4.943 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C[C@H](C)c2ccccc2)C1 247988332 ZUUYYBLBKRDYCG-RBISFHTESA-N 427.592 4.923 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)Cc3ccccn3)CC2)on1 257280839 OMPKUHBDDIMDEE-WGSAOQKQSA-N 433.556 4.591 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)cc1 257331052 XRESPEDWCZKZMY-OAQYLSRUSA-N 426.900 4.670 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(C)c2)cc1C 408675140 SUBDKESHSMVVMX-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 408677359 CZVLTTYTLVFBSR-NRFANRHFSA-N 442.512 4.731 0 40 IJAB CCC(=O)Nc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OC 408697870 MCNNFHJMVHACQN-UHFFFAOYSA-N 436.839 4.517 0 40 IJAB CCc1s/c(=N\C(=O)c2ccc(Br)cc2)n(C)c1-c1ccc(OC)cc1 409206854 MKOADGVCLZCKST-XDOYNYLZSA-N 431.355 4.828 0 40 IJAB CN(CCc1ccccc1)c1ncc(C(=O)O)c(CCc2cc(Cl)cc(Cl)c2)n1 585265580 OJVCIHWESSJDJH-UHFFFAOYSA-N 430.335 4.946 0 40 IJAB CCOC(=O)C[C@H](NC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1)c1cccc(OC)c1 604078286 XKXOCIOLKBUJMB-KUHUBIRLSA-N 438.446 4.769 0 40 IJAB COc1ccc2[nH]c(C(=O)N3[C@@H](Cc4ccccc4)[C@@H]4C[C@@]5(C)[C@H](CCC[C@@H]35)N4)cc2c1 2037845712 HBANVKBEJKTJOQ-WOKGGPCBSA-N 429.564 4.533 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)cc1OC 843536 QPORURBHTOPERQ-LOSJGSFVSA-N 438.487 4.508 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1C[C@@H]1CCCO1 2402219 JQEWUWOAXKKJFY-KXBFYZLASA-N 430.287 4.824 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc2oc(Nc3ccc4c(c3)CCC4)nc2c1 2662621 RHWCSBAJPUOVMW-UHFFFAOYSA-N 435.505 4.870 0 40 IJAB Cc1cc2oc(=O)cc(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)c2cc1C(C)C 3333122 KUJKOQMBFMKGTH-NRFANRHFSA-N 437.517 4.771 0 40 IJAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 8753170 YPVVFBBOGMLRPN-SFHVURJKSA-N 445.494 4.784 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NC2CCCC2)cc1F)c1ccc(Cl)cc1Cl 8810492 TWWIBXDOESDSDE-UHFFFAOYSA-N 431.316 4.606 0 40 IJAB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1Cc1ccc(Cl)cc1 8871098 VQZOLDRVVPAYFT-UHFFFAOYSA-N 447.951 4.860 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)cc(C(=O)O)c2c1 8918666 BYZMWBPAPOOQPR-WNYOCNMUSA-N 428.488 4.834 0 40 IJAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCCc1ccccc1)c1ccc(Cl)cc1 9073178 YQQRWCGHSRJUCB-SFHVURJKSA-N 439.968 4.828 0 40 IJAB CC(C)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9094988 CPWNFXPFMUHRIB-UHFFFAOYSA-N 433.580 4.697 0 40 IJAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 9095345 QBTZVEHNYBLQPZ-UHFFFAOYSA-N 446.743 4.908 0 40 IJAB Cc1ccc(/C=C2/N=C(SCC(=O)N3CCCC3)N(c3ccccc3Cl)C2=O)cc1 9169230 NRHBHVTVCRVIOS-XMHGGMMESA-N 439.968 4.748 0 40 IJAB O=C(NCCc1nnc2n1CCCCC2)c1ccccc1Nc1cccc(C(F)(F)F)c1 9221215 ROKXPLVIOQLKLO-UHFFFAOYSA-N 443.473 4.739 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2 9239584 YLLZWUCKHBEVRG-FGZHOGPDSA-N 435.597 4.808 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)S2 9239587 YLLZWUCKHBEVRG-VXKWHMMOSA-N 435.597 4.808 0 40 IJAB Clc1cccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2N2CCCC2)c1 9365882 VNKIQXGDEJRARM-UHFFFAOYSA-N 438.944 4.863 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1 9415798 DHYUCCVLZYBPMH-UHFFFAOYSA-N 426.563 4.566 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1-c1ccccc1 9469646 RFLQIYUCCNKSMI-UHFFFAOYSA-N 444.516 4.695 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)cc1 9619510 BUDGELYQMFJEAS-UHFFFAOYSA-N 445.544 4.579 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OCO2 9631790 YAZZCNGLGDEUQN-UHFFFAOYSA-N 433.464 4.895 0 40 IJAB Cn1cccc1[C@@H]1CCCN1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9834344 TUOYOQQMMMRICH-VXKWHMMOSA-N 436.943 4.786 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 9971985 KPFYHQJMDAQRKE-UHFFFAOYSA-N 428.476 4.542 0 40 IJAB Cc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5cccc(Cl)c5)CC4)nc3C2)cc1 10076162 JSDNHFANFXSXJN-HXUWFJFHSA-N 446.982 4.986 0 40 IJAB O=C(NC1CC1)[C@@H](Sc1nnc(COc2ccccc2Cl)o1)c1ccc(F)cc1 11328521 WUYBSQILAFZUSB-SFHVURJKSA-N 433.892 4.553 0 40 IJAB COc1ccc(-c2csc(NC(=O)C[C@@H](NC(C)=O)c3cccs3)n2)cc1Cl 11809820 RDVNWXBSKJGELV-CQSZACIVSA-N 435.958 4.740 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccccc1 11978730 ISEJTRQAFMXVOY-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB CN(C(=O)Cc1ccsc1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12237274 NZJHWSUYVBCWQZ-UHFFFAOYSA-N 437.590 4.766 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)C4(c5ccccc5)CC4)C3)cc2n1 12257548 RXOOZMNIHWFSRK-MRXNPFEDSA-N 442.485 4.748 0 40 IJAB O=C(COC(=O)c1ccccc1)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1 12576029 CWFLFKBAYRUGOU-UHFFFAOYSA-N 441.531 4.775 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccccc1N1CCCC1 12635903 KVWMFBNEWJXUPT-UHFFFAOYSA-N 433.581 4.535 0 40 IJAB CN(Cc1ccccc1)C(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 12800218 IUMJANJGSYRGCK-UHFFFAOYSA-N 448.466 4.778 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3C)n2Cc2ccco2)cc1OC 13014107 SSRLYISTVJUMPF-UHFFFAOYSA-N 449.532 4.887 0 40 IJAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 13069376 ZXJILLBLYLEDEU-KRWDZBQOSA-N 444.000 4.913 0 40 IJAB CCCCCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O 13121124 PDFKGMBRQGBXKI-UHFFFAOYSA-N 430.961 4.756 0 40 IJAB Cc1cccc(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1 13612075 BYQPSOLMNJSYFP-RUZDIDTESA-N 434.561 4.725 0 40 IJAB COCc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@@H](c1ccccc1OC)C3 13639365 SZUMQZJIDHLNBR-HNNXBMFYSA-N 448.910 4.512 0 40 IJAB C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(Cl)cc4)n3)c2)C[C@@H](C)O1 13786219 NPXSDQZKPRZKDZ-HUUCEWRRSA-N 448.997 4.928 0 40 IJAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1ccc2ccccc2c1 14241560 CXMZJLUVKLGPKP-UHFFFAOYSA-N 431.561 4.997 0 40 IJAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3ccc(OC(F)F)cc3)n2)cc1 15239169 VSWPENHHTPCTHC-LBPRGKRZSA-N 431.464 4.861 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15583495 LIXURMPKFCEVCR-LJQANCHMSA-N 438.524 4.532 0 40 IJAB c1csc(-c2nnc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)o2)c1 16045221 AACUSBBPTLOXOB-GFCCVEGCSA-N 431.568 4.589 0 40 IJAB Cc1cccc(NC(=O)Cn2nc(COc3ccccc3)n(Cc3ccccc3)c2=S)c1 16768606 HPUZTBQZVJLRCD-UHFFFAOYSA-N 444.560 4.989 0 40 IJAB O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccco1)NC(=O)c1ccc(Cl)cc1Cl 16886996 OWFOMUNLOWTAOI-WQRHYEAKSA-N 445.258 4.694 0 40 IJAB Cc1cc(NC(=O)CCC2CCCC2)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011844 NIOPDEGYXBIPDZ-UHFFFAOYSA-N 449.946 4.872 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1c(F)cccc1Cl 17191221 POBSETAFEZNRKU-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(-c3n[nH]cc3C(=O)N(C)Cc3ccccc3)cc2)cc1 19135581 GPYWWDMQCOIRRK-UHFFFAOYSA-N 438.531 4.587 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(CCc2ccccc2)C1 19449526 BWTRYSXHEMNWKK-MUUNZHRXSA-N 427.592 4.751 0 40 IJAB CCOc1ccc(CN2CCC[C@@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1 19755022 FPKQJUUFDNAOCZ-XMMPIXPASA-N 448.542 4.590 0 40 IJAB COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(Br)cc2F)n1 19816358 IUQITMPWCUJJFZ-UHFFFAOYSA-N 434.265 4.608 0 40 IJAB CCc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Br)o2)cc1 20197176 CVNRBOXSJQQCQF-UHFFFAOYSA-N 432.343 4.716 0 40 IJAB COc1ccc(-c2n[nH]c(S[C@@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)n2)cc1 22034591 IDGUYNZTVRACCW-OAQYLSRUSA-N 446.532 4.961 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1sc(SC)nc1C 24831128 UTCMJEXBHPVJFG-UHFFFAOYSA-N 432.398 4.510 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1cccc(OCc2ccc(F)cc2)c1 26787842 NAUOTDSQVAZBLQ-QGZVFWFLSA-N 433.483 4.581 0 40 IJAB Cc1cccc(-n2c(COc3ccccc3)nnc2SCC(=O)NC2CCCC2)c1C 28047353 ZMUUUDCDSBHNSN-UHFFFAOYSA-N 436.581 4.614 0 40 IJAB O=C1CCCCC[C@@H]1Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3 29389246 LAAKIZGLDITJQY-KSSFIOAISA-N 432.611 4.510 0 40 IJAB COc1cc(OC)c(NC(=O)CSCc2cc(=O)c3ccc(C)c(C)c3[nH]2)cc1Cl 33064034 SJVMBNLSFONPQA-UHFFFAOYSA-N 446.956 4.687 0 40 IJAB CC(=O)Nc1cccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)c1 35684901 CUMZGOYKVRHUSU-GOSISDBHSA-N 437.887 4.642 0 40 IJAB CC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 36067607 LXHRGNPFFPHYKP-DHIUTWEWSA-N 430.614 4.752 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@H]2C(=O)Nc1ccc(F)c(Cl)c1 44919083 AOJUWRBDPALSIQ-KRWDZBQOSA-N 428.851 4.661 0 40 IJAB COc1ccc([C@@H](NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1 48324928 HROCGIPXUBQLNC-AMIYKVBISA-N 446.591 4.622 0 40 IJAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCCC1)Nc1ccc(Oc2ccccc2Cl)cc1 58171947 RMOMMLZWLWHHAY-UWJYYQICSA-N 429.948 4.755 0 40 IJAB CCCn1c(C)c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)c2cc(OC)ccc21 58418981 NWQNWQODMBPKNU-CALCHBBNSA-N 436.556 4.629 0 40 IJAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3cccc(NC(=O)[C@@H]4CCCO4)c3)n2c1 65528971 WGANULQCVRFQLE-NRFANRHFSA-N 440.503 4.680 0 40 IJAB CC(C)(C)c1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc5c(c3)OCO5)OC4)n2)cc1 97077819 ANXFDHWMNZZWKH-JOCHJYFZSA-N 444.491 4.898 0 40 IJAB O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102085804 FSYWRCOZSBSWLZ-IRXCLELFSA-N 434.495 4.650 0 40 IJAB COc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 108988313 AEGZRKRSQKVWNT-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl 222493146 SSYCLLUYLWTUQU-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCC2 223204408 AXYWLTMXXNSXPU-MRXNPFEDSA-N 440.590 4.553 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 223754591 AQZOVAMSFMPALA-DHIUTWEWSA-N 430.533 4.710 0 40 IJAB COc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224455351 HELYIAJNOSWHOG-QGZVFWFLSA-N 449.016 4.630 0 40 IJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 224555885 NORUQSLWKCOWEH-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB COC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1ccccc1 224671504 ZFBIUNRCMYUABD-UHFFFAOYSA-N 439.577 4.523 0 40 IJAB COc1cccc(-c2cnc(-c3ccccc3C(=O)NCc3ccc4c(c3)OCO4)o2)c1 224903626 FXHIYAUWNNRWIG-UHFFFAOYSA-N 428.444 4.676 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NCC(C)C)cc1 224904575 VPSMFVIFVWOVDR-VWLOTQADSA-N 438.612 4.770 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 224909518 KYYHFWQSJROAFU-JOCHJYFZSA-N 448.966 4.610 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 225172813 WSCPQDISVAYRFR-ZWKOTPCHSA-N 433.017 4.905 0 40 IJAB COC(=O)c1ccc(C)c(NC(=S)NCCSCc2c(F)cccc2Cl)c1 225368232 JQBJPIDTCSUKRH-UHFFFAOYSA-N 426.966 4.794 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225456812 ZVRMVJOREATQMJ-IRXDYDNUSA-N 435.395 4.910 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 225656918 IMCKVERDPFDLMR-XXBNENTESA-N 428.548 4.707 0 40 IJAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc21 225884515 YOUNEDPBTTYEQR-UHFFFAOYSA-N 434.517 4.579 0 40 IJAB O=C(CSCc1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 255936958 KQXIXOWCRXWXDW-UHFFFAOYSA-N 428.907 4.941 0 40 IJAB Cc1nc2cc([C@H]3CCCN3CC3CCCCC3)nn2c(C)c1CCC(=O)NCC1CC1 257239318 HOTMWWJVZVQFDF-XMMPIXPASA-N 437.632 4.522 0 40 IJAB CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(C(F)(F)F)cc2)N1 257322112 WEQSNVUIBBVZCB-NEWSRXKRSA-N 436.522 4.758 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2C)c1 408548419 RHACDOLUDCDDEZ-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB CCc1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1 408625935 JQRLTKKOVRFZGM-UHFFFAOYSA-N 426.925 4.717 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br 409240166 FSYWYXCHIIXMML-JASJWYONSA-N 428.348 4.699 0 40 IJAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c1 409350292 XQSHMABGLLBNBU-UDWIEESQSA-N 440.521 4.502 0 40 IJAB Cc1ccc(Cc2sc(NC(=O)Cc3csc(NC(=O)C(C)C)n3)nc2C)cc1 614780944 DXNKTBZWIZSXPL-UHFFFAOYSA-N 428.583 4.583 0 40 IJAB COc1cccc(CN2CCCCCCCN(C(C)=O)c3cc(CO)ccc3C2)c1OC 643563528 BOASIJQSCCLBRK-UHFFFAOYSA-N 440.584 4.515 0 40 IJAB CNC(=O)[C@@H](C)Oc1ccc(Br)cc1CNc1ccc(OC(C)C)c(C)c1 1655824865 JENOUKUCOSBDJK-OAHLLOKOSA-N 435.362 4.670 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccccc2F)c1C 676533 YBFOFDMLDNDIDJ-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2cccnc2)cc1 730198 WLBBNSMWBVOPGK-UHFFFAOYSA-N 436.924 4.966 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1nc(C)cs1 881614 NAHXQZRHTXPCDU-UHFFFAOYSA-N 439.566 4.526 0 40 IJAB COc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5ccccc5n34)sc2c1 1223201 HQEZJXWGCPXXOC-UHFFFAOYSA-N 435.534 4.540 0 40 IJAB CCCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2107652 KBXPVYWTYXFJEC-NRFANRHFSA-N 447.487 4.817 0 40 IJAB biogenic COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OC(C)=O 2307830 RDMPTOUCFQDLDH-WQRHYEAKSA-N 427.884 4.916 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3nc(NC(=O)C(C)C)nc3N2)cc1 2423276 OFLRGKAEBZKDBM-RBUKOAKNSA-N 425.920 4.681 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc2-c2ccc(C)cc2)cc1 3367134 MHQXPCQFAPROIU-OALUTQOASA-N 448.592 4.550 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(NCCc3ccc(OC)c(OC)c3)n2)cc1 4757726 OMYXZHRKNAUXTC-UHFFFAOYSA-N 433.430 4.843 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1F)c1cccc(Cl)c1 8810234 KVALKWVOWWWOMH-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 8875076 MDNXFRCSUNQHAS-UHFFFAOYSA-N 434.275 4.566 0 40 IJAB O=C(CSc1nc2ccccc2[nH]1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9157040 KFPDJWYWHMFWNK-UHFFFAOYSA-N 437.546 4.721 0 40 IJAB Cc1ccc(Nc2ncccc2C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)c1 9207629 YRJNURKTLPRCJB-UHFFFAOYSA-N 428.536 4.933 0 40 IJAB Cn1c(-c2ccccc2)nc2c(/C=C/c3cc4c(cc3Br)OCO4)[n+](C)ccc21 9244105 PKENPNZEWLQDJV-CMDGGOBGSA-N 449.328 4.726 0 40 IJAB CCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1 9432022 OFSPTIZNBJFQIP-KXBFYZLASA-N 431.558 4.520 0 40 IJAB CC(C)(C)c1ccc(/C=C/C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9458616 HEBAEZFCXARGLU-SYZXBLONSA-N 446.012 4.867 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NCC(F)(F)F)nnc1-c1ccc(Cl)cc1 9507363 QBVWKEKLRHQCJU-UHFFFAOYSA-N 440.878 4.667 0 40 IJAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc(Cl)cc3)n2C)cc1 9646974 ZXHNMGBTRYPKEN-CQSZACIVSA-N 430.961 4.729 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(C)C 9691338 RDFLUIUTXHSIJQ-UHFFFAOYSA-N 429.973 4.777 0 40 IJAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3SC)nc12 9707995 HXACIEMLSIKNOI-UHFFFAOYSA-N 429.611 4.934 0 40 IJAB COc1cc(Br)cc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1ccc(F)c(F)c1 9752730 FHGFKTFRWNGKPN-RDTXWAMCSA-N 425.229 4.506 0 40 IJAB Cc1ccc(NC(=O)CNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 9892742 VIEXKJPNTJYJNK-UHFFFAOYSA-N 425.496 4.718 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSc3ccccc3)cc2C)cc1 10313879 NBKHBVDEXAVIEX-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 10338247 PXDGPWIYXHYJEK-IBGZPJMESA-N 438.549 4.889 0 40 IJAB O=C(Nc1ccc(OCC(F)(F)F)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 11174741 BAKCDOAUEHMYII-UHFFFAOYSA-N 440.849 4.772 0 40 IJAB CCc1ccc(OCC(=O)Nc2cccc(COC(=O)COc3ccc(CC)cc3)c2)cc1 12413418 JBPSECQLTTUNNX-UHFFFAOYSA-N 447.531 4.951 0 40 IJAB Cc1oc(-c2ccccc2)nc1CSc1nnc(-c2ccc(OC(F)F)cc2)n1N 12477015 XHDXUIAGBOOUES-UHFFFAOYSA-N 429.452 4.516 0 40 IJAB Cc1ccc(Sc2ccc(NS(=O)(=O)c3ccc4c(c3)CC(=O)N4C)cc2)c(C)c1 12541667 KZQVDGWJLSONTJ-UHFFFAOYSA-N 438.574 4.774 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1 12622660 KGMNHYWEEWNNOW-UHFFFAOYSA-N 443.528 4.628 0 40 IJAB O=C(NCc1ccccc1)C1CCN(C(=O)c2ccccc2OCc2ccc(F)cc2)CC1 12784377 TWIDAJJTHXBSKB-UHFFFAOYSA-N 446.522 4.573 0 40 IJAB Cc1cc(C)cc(-n2c(SCc3nnc(C)o3)nc3sc4c(c3c2=O)CCCC4)c1 12786135 YVDJCPKFBZUKND-UHFFFAOYSA-N 438.578 4.927 0 40 IJAB COc1ccc(NC(=O)c2nnc(CSc3nc(C)cc(-c4ccccc4)n3)s2)cc1 12939611 DXSVDNHOCWQMGO-UHFFFAOYSA-N 449.561 4.857 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2ccco2)cc1 13026524 SEEIBPFFWHNKEA-DEOSSOPVSA-N 432.520 4.731 0 40 IJAB CCc1ccc(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 13038637 VUURMNXUYAEJPG-CYBMUJFWSA-N 441.881 4.819 0 40 IJAB Cc1c(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)sc2ccccc12 13112823 XWYXSNHOYJWUIN-UHFFFAOYSA-N 440.524 4.888 0 40 IJAB Cc1cc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(C)n1C[C@@H]1CCCO1 13116876 RZFGBIFNBRXKFR-FQEVSTJZSA-N 436.581 4.717 0 40 IJAB CSc1nc(NCCN(C)C)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 13513341 NMJARGNXLZKCDB-UHFFFAOYSA-N 445.658 4.910 0 40 IJAB COc1ccc(-n2c(Sc3ccc4nnc(C(F)(F)F)n4n3)nc3ccccc32)cc1 14225606 SYCZYFAKDLMCHG-UHFFFAOYSA-N 442.426 4.642 0 40 IJAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 14242410 QXIOYCIIIABQHJ-JOCHJYFZSA-N 448.906 4.505 0 40 IJAB CCOC(=O)c1c(N2CCOCC2)nc2ccc(Br)cc2c1-c1ccccc1 16683019 UUICDAUPPATKDB-UHFFFAOYSA-N 441.325 4.678 0 40 IJAB COc1ccc(-c2nc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)cs2)cc1 19201894 CGRQJPKIYHIYEM-UHFFFAOYSA-N 429.929 4.561 0 40 IJAB Cc1cccc(CN2CCC[C@@](Cc3ccc(-c4ccncc4)cc3)(C(=O)NC(C)C)C2)n1 19236185 YNOPVAQXLUOOFQ-NDEPHWFRSA-N 442.607 4.802 0 40 IJAB O=C(c1ccncc1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373139 BFWGRQKOJUFGQO-OAQYLSRUSA-N 436.519 4.697 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)CC2CCCCC2)C1 19579906 IXOFHWDKGIAEIF-MHZLTWQESA-N 433.596 4.568 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1 19694145 GZQDHKJLEYFNSU-IBGZPJMESA-N 448.542 4.686 0 40 IJAB CC(C)NC(=O)c1cc([C@@H]2CCN(C(=O)CCCc3ccc(F)cc3)C2)nc2ccccc12 19761712 JCEOPTZOGUMJOM-HXUWFJFHSA-N 447.554 4.851 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 20452310 GHRNNDSWXYKHLG-IBGZPJMESA-N 440.540 4.515 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 20484824 ZIEIPRLLSARVNE-UHFFFAOYSA-N 444.940 4.639 0 40 IJAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)c(Br)c1 20611573 CZOMSVHTAYRVKK-UHFFFAOYSA-N 441.778 4.670 0 40 IJAB Cc1ccc(-c2nc(CN(c3nccs3)S(=O)(=O)c3ccccc3)co2)c(C)c1 24771973 WQJDPVZFYMUYSG-UHFFFAOYSA-N 425.535 4.810 0 40 IJAB Cc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)s1 26394774 IMQLTUNUHDPAMP-UHFFFAOYSA-N 446.572 4.591 0 40 IJAB CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 31987052 GLYGCVJJNJMNIK-UHFFFAOYSA-N 442.494 4.900 0 40 IJAB C[C@H](NC(=O)CSc1nc(-c2ccco2)nc2ccccc12)c1ccc2c(c1)OCCO2 32868683 AHRKLPHUTKKEQQ-HNNXBMFYSA-N 447.516 4.631 0 40 IJAB Cc1ccc(OCc2nc(CC(=O)N3CCN(c4cccc(C)c4C)CC3)cs2)cc1 33326370 KFVBVXWHOYXLTB-UHFFFAOYSA-N 435.593 4.539 0 40 IJAB CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)cc(Cl)c1OCc1ccc(Cl)cc1 33479268 MUSJKISHMLSANV-MAUKXSAKSA-N 428.337 4.759 0 40 IJAB COc1ccc(NC(=O)CN(C)[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 36386911 YECTYCRZIGMMHR-RUZDIDTESA-N 427.504 4.671 0 40 IJAB CC(C)[C@H](NCC(=O)Nc1ccccc1I)c1ccc(Cl)cc1 57594045 LCZFBBVXNCSOMJ-SFHVURJKSA-N 442.728 4.870 0 40 IJAB Cc1cccc(OCCN(C)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)c1 58438263 XRYFBNVEQXAODN-UHFFFAOYSA-N 427.548 4.957 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1sc2ncccc2c1N 64370096 QJFKTKWJWGOZSU-UHFFFAOYSA-N 444.973 4.541 0 40 IJAB Cc1cc(N2CCSCC2)ccc1NC(=O)N(CC(C)C)C[C@@H](O)c1ccc(F)cc1 72313635 MKWBLQYWZHCWDK-HSZRJFAPSA-N 445.604 4.911 0 40 IJAB CC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N(C)CCc2ccccn2)sc2ccccc12 72370821 WAXOACZMDNTFBT-OAQYLSRUSA-N 449.620 4.945 0 40 IJAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1 72377073 ZXRIPULHIBQGPZ-JOCHJYFZSA-N 429.499 4.643 0 40 IJAB O=C(Nc1cccc(C2SCCCS2)c1)C(=O)N[C@H]1CCSc2ccccc21 84579006 AYNNDRBFPHBAKF-KRWDZBQOSA-N 430.620 4.847 0 40 IJAB COc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(OC)c3)C2)c1 89638842 HRUARUZEFRWEQI-DEOSSOPVSA-N 436.533 4.552 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCC(c3nnc4ccccn34)CC2)c1 96955532 KEZQXRKVMXZDQJ-RUZDIDTESA-N 439.563 4.906 0 40 IJAB C[C@@]1(O)CC(=O)[C@@H](C(=O)c2ccccc2)[C@H](c2cccc(F)c2)[C@@H]1C(=O)c1ccccc1 100637382 ATKPPXARVSMIPU-ZOJNDGCKSA-N 430.475 4.631 0 40 IJAB O=C(NCc1nc(-c2ccccc2)no1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 219417117 FMACHJAWVPGNOF-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 222398911 YSCNFVXKABXRQM-QFIPXVFZSA-N 445.003 4.976 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222503624 QYLTYJAOFNRNLS-KRWDZBQOSA-N 433.332 4.624 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223728107 NQELSDQEGQTQHT-GOSISDBHSA-N 433.017 4.743 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223823354 MDXAWYJTBWQPOW-FQEVSTJZSA-N 432.539 4.901 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 223892731 VBLVWHDNKNBXLM-IBGZPJMESA-N 442.600 4.925 0 40 IJAB Cc1cc(C(=O)N(C)c2ccccc2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224219123 YCVHBBOPCUXNNN-UHFFFAOYSA-N 428.941 4.750 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 224742587 KGRVQBWJAKUJRZ-SFHVURJKSA-N 433.017 4.825 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1Br 224924172 YMVGAHYRSBPJMB-WOJBJXKFSA-N 441.398 4.977 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224932891 DUTCBZJZLZYQTL-SANMLTNESA-N 446.566 4.923 0 40 IJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N(CC)Cc1nc(-c2cccs2)no1 225095110 UKEMVQMTIIWFHK-IBGZPJMESA-N 425.554 4.883 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1 225121024 QSIHCMUDKJXFGZ-LEWJYISDSA-N 426.626 4.950 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225245451 RVJZFOSQMQUSBF-LJQANCHMSA-N 437.367 4.706 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(N2CCCC2=O)cc1 225449632 PUSCFSHAUJWSKF-JWGURIENSA-N 445.544 4.593 0 40 IJAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc(Nc4nc(C)cc(C)n4)cc3)cc2)CC1 225913060 AFHGCDRLOCOIBE-UHFFFAOYSA-N 430.508 4.684 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCC[C@@H]1c1ccnc(-c2ccccn2)n1 257248512 JDYXMZFVKSYCBI-XMMPIXPASA-N 427.552 4.502 0 40 IJAB O=C(c1ccc(-c2cncnc2)nc1)N1[C@H]2CC[C@H]1CC(Cc1cnc3ccccc3c1)C2 257321345 WBFQTLUUCKDPSI-ZEQRLZLVSA-N 435.531 4.713 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1NC(C)=O 408558143 IOXNASQEWFECJP-UHFFFAOYSA-N 442.562 4.996 0 40 IJAB CCN1CCN(C(=S)c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)CC1 408571873 CZVMLVUDPNYXOC-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB COc1cc(OC)c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1Br 408633671 LLVYJWOSCNQMDJ-PXNMLYILSA-N 435.299 4.560 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 408667347 QKSJNIJYIMAGGK-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB COc1cccc(C(=O)C[C@H](C(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408678747 CTVPDBFXOYDVHD-XMMPIXPASA-N 436.529 4.610 0 40 IJAB CSc1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 409026166 HVTLYRXKDRLVPD-UHFFFAOYSA-N 440.590 4.935 0 40 IJAB O=C(Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1)c1ccc(Cl)cc1 941564 NDMGPJPULXEZMG-UHFFFAOYSA-N 447.874 4.638 0 40 IJAB CCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccccc4)ccc3c2=O)cc1 1448106 PHSLIVGKODUQEQ-UHFFFAOYSA-N 430.412 4.981 0 40 IJAB biogenic Cc1c(CC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2114458 BBHXBAHJRCLCLY-QHCPKHFHSA-N 447.487 4.630 0 40 IJAB biogenic Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)ccc12 2317298 VDTBBDNIVPZQHA-LJQANCHMSA-N 443.883 4.926 0 40 IJAB CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(N(CC)CC)cc2)c2nc3ccccc3nc12 2437576 CERJWKQGJPADFY-MRXNPFEDSA-N 430.556 4.530 0 40 IJAB COc1ccc(-n2cnnc2SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1 2629476 BQYCOLXZCIVHBO-UHFFFAOYSA-N 438.578 4.779 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 2653158 XDEODLUUNMJEIT-UHFFFAOYSA-N 442.515 4.869 0 40 IJAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 2983748 ACEZBSCVQIUZKJ-CPNJWEJPSA-N 433.847 4.912 0 40 IJAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1cccc(Cl)c1 3309362 VEQJMVQVKGFDEJ-CZUORRHYSA-N 449.001 4.958 0 40 IJAB CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)cc1 5491974 QOIREHZECZLDGB-UHFFFAOYSA-N 425.554 4.572 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)N1c2ccccc2C[C@@H]1C 8893378 RGAGZEQQEPWKRY-IRXDYDNUSA-N 433.577 4.970 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc3c(Cl)cc(Cl)cn23)c1C 9218794 MYSWCEDYHNJRAW-JTQLQIEISA-N 441.340 4.521 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc2)n1 9283511 IFVYXHXZSXSXMD-UHFFFAOYSA-N 426.524 4.726 0 40 IJAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(Cl)c1OCc1ccccc1F 9296391 GJIRVRIHDAINBP-WQRHYEAKSA-N 448.947 4.877 0 40 IJAB COc1ccc(Nc2nc(CSc3nncn3-c3ccccc3OC)cs2)cc1 9669476 IDZZYKOOMBDXJT-UHFFFAOYSA-N 425.539 4.777 0 40 IJAB CCOc1ccc(Oc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)cc1 9715562 OOWPSNYUUPJJDF-UHFFFAOYSA-N 429.494 4.696 0 40 IJAB CSCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(C)c1 9725800 LOFUIKYAOZHLII-UHFFFAOYSA-N 448.610 4.654 0 40 IJAB CS(=O)(=O)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@@H]1c1ccccc1 9781637 INSYAXJUKFRMIH-XMMPIXPASA-N 442.544 4.650 0 40 IJAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 9912778 ZXHJTKZQLNRZIZ-UHFFFAOYSA-N 445.591 4.715 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)cc(OCC)c1OCC 10221004 BRPIXOSTJOFZOG-UHFFFAOYSA-N 440.540 4.960 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)NCCOc1ccc(-c2ccc(F)cc2)nn1 10509382 MUXCHYDIBRLABW-UHFFFAOYSA-N 441.506 5.000 0 40 IJAB CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 10945665 MLXNZXCTMAGFKR-UHFFFAOYSA-N 444.560 4.721 0 40 IJAB Ic1ccc2ncnc(Nc3ccc(Cc4ccncc4)cc3)c2c1 11906968 VDYWSLXCWMLHBT-UHFFFAOYSA-N 438.272 4.964 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)c1 12181765 YBEIAYKDEWOMIP-RMVXJAJNSA-N 446.542 4.505 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1COC(=O)c1nnn(-c2ccc(F)cc2)c1C 12415815 DNGBOIKAWARERC-UHFFFAOYSA-N 426.835 4.689 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3cccc(Cl)c3)cc12 12705931 OZQJMGUZMOQTLJ-UHFFFAOYSA-N 440.975 4.784 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(C)=O)cc3)C2)c2ccccc12 12771744 GRSRGKSTVYXKCC-LJQANCHMSA-N 430.504 4.542 0 40 IJAB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 12815260 KHJSJHROEQABHH-UHFFFAOYSA-N 433.835 4.885 0 40 IJAB COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3ccc(F)cc3)c2N1 12848978 WCPXDXZNZDZBFN-HKUYNNGSSA-N 448.420 4.621 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1-c1nccs1 13149105 AIHHEGUIFBZVJM-UHFFFAOYSA-N 444.727 4.946 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CCC[C@@H](C)C1 13548614 SFKBXQJNPAPIKF-JUKMUDQWSA-N 427.328 4.752 0 40 IJAB COc1ccc2nc(-c3ccc(Cl)c(NC(=O)[C@H](C)Oc4cccc(F)c4)c3)cn2n1 13711465 CJPSFUUCVSDZMC-ZDUSSCGKSA-N 440.862 4.603 0 40 IJAB CC[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712168 LVTXLJOWYDOQOP-QGZVFWFLSA-N 449.787 4.508 0 40 IJAB COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)c(Cl)c1Cl 14186305 JTPJBLNLLBZTJZ-UHFFFAOYSA-N 426.774 4.726 0 40 IJAB COc1ccc(NC(=O)c2sc3c(c2C)[C@@H](c2ccc4c(c2)OCO4)CC(=O)N3)cc1 15106677 CKOQERWTXYSERI-MRXNPFEDSA-N 436.489 4.520 0 40 IJAB CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br 16607307 CZELYJIOWCRWIW-UHFFFAOYSA-N 435.330 4.855 0 40 IJAB COc1ccc(NC(=O)Cn2nc(Cc3ccccc3)n(-c3ccccc3)c2=S)cc1 16769200 VLQYMMNWULTLCD-UHFFFAOYSA-N 430.533 4.641 0 40 IJAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccco1)c1c(C)nn(-c2ccccc2)c1O 18251008 ASKNFIWTDLJUIF-UHFFFAOYSA-N 426.476 4.859 0 40 IJAB CCOc1ccccc1C(=O)N1CC[C@](Cc2ccccc2-c2cccs2)(C(=O)NC)C1 19520028 IHVOUJYUAZGPDY-AREMUKBSSA-N 448.588 4.635 0 40 IJAB CCn1ncc(Cl)c1C(=O)NC1CCN(C[C@@H](c2ccccc2)C2CCCC2)CC1 19523994 WJQVDBSMRQFBNJ-NRFANRHFSA-N 429.008 4.725 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)c2ccc(F)c(Cl)c2)c1C 19558486 NNBKONNJPZCYSO-SFHVURJKSA-N 443.910 4.584 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1[C@H]1CC=CCC1 19820718 PPMQZFZNKBJICO-OYDLWJJNSA-N 443.547 4.702 0 40 IJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20042374 SMWLQTZOMZDXFZ-HSZRJFAPSA-N 444.597 4.664 0 40 IJAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 20050762 NLUDLRMXYRJLBY-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB O=C(COc1ccccc1)Nc1nnc(-c2ccccc2-c2cccc(C(=O)O)c2)s1 27914196 PNRODDBHVKPEBT-UHFFFAOYSA-N 431.473 4.588 0 40 IJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1 28206594 TWYRMKCYMUADTR-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(I)cc1 34965789 YRIWKIMCELZNKE-GFCCVEGCSA-N 438.334 4.932 0 40 IJAB CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1ccc(C)cc1 35684029 IWINWYPCXPPEDK-XMMPIXPASA-N 447.560 4.884 0 40 IJAB COc1ccc(CCc2cccc[n+]2C)cc1Oc1ccc(CCc2cccc[n+]2C)cc1 35973572 XGQZLOMACBKGGQ-UHFFFAOYSA-N 440.587 4.707 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)N[C@H](c2ccccc2)c2cc3ccccc3o2)cc1 36394100 YVWSTHBMHDNLIN-RUZDIDTESA-N 433.529 4.811 0 40 IJAB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)N[C@H](Cn3cccn3)C(C)(C)C)c12 36616515 MIPUEYIPCAKGCR-JOCHJYFZSA-N 442.567 4.648 0 40 IJAB O=C(NCCCc1nc2ccccc2s1)c1nccnc1-c1nc2ccccc2s1 40015934 NYJHPJAIPFJDBZ-UHFFFAOYSA-N 431.546 4.726 0 40 IJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 44900002 IOJQXAHTULYWHX-OXJNMPFZSA-N 432.973 4.758 0 40 IJAB CCOC(=O)N(C)C1CCN(C(=O)c2cccnc2Sc2ccc(C)cc2C)CC1 58313214 FSILUEZSPSLULE-UHFFFAOYSA-N 427.570 4.543 0 40 IJAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2Cl)cc1 59515897 YIKYESLTKNCXCV-UHFFFAOYSA-N 442.968 4.521 0 40 IJAB CC(C)n1c(SCC(=O)Nc2cccc(F)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 72333418 JPNNKBFQLAHQPC-UHFFFAOYSA-N 436.512 4.842 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@H]3c3cc(Nc4ncccc4C)cc(C)n3)c2c1 72372751 HVXIASUTUZCEGB-QFIPXVFZSA-N 426.524 4.999 0 40 IJAB COc1ccc(C2(CN3CCC(NC(=O)c4ccnn4C(C)C)CC3)CCCCC2)cc1 72393614 OPJWNOUNWCOIOV-UHFFFAOYSA-N 438.616 4.569 0 40 IJAB Cc1ccc(-n2cc(C(=O)NC[C@H](O)c3ccc(OC(F)F)cc3)c(C(C)(C)C)n2)cc1 84177496 ZHXNNVYFNKVFKR-FQEVSTJZSA-N 443.494 4.543 0 40 IJAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 84688241 DFWCSGAJNBBVMR-WXNCZNOESA-N 446.628 4.891 0 40 IJAB in-vitro COc1ccc(CCNC(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)cc1OC 95473989 ZAGZUQIXPMXXPF-FQEVSTJZSA-N 426.944 4.692 0 40 IJAB OCC[C@@H](Nc1nc(-c2cccnc2)nc2ccccc12)c1ccccc1Br 96005733 OEVDHAHYHXXSGZ-HXUWFJFHSA-N 435.325 4.990 0 40 IJAB Cc1ccccc1-n1ncc(C(=O)N2CCC(CCCn3ccnc3)CC2)c1C(F)(F)F 96009093 JUAWNVQRSFNVDJ-UHFFFAOYSA-N 445.489 4.729 0 40 IJAB CCCc1cc(=O)oc2cc(OCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)ccc12 96231442 VICTXBVJRZSLNH-QFIPXVFZSA-N 430.504 4.799 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H]([C@H](NC(=O)C3CCC3)c3nccs3)CC2)cc1F 100223573 GCVQNJQEDZVWJO-FVJLSDCUSA-N 443.588 4.784 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]12 138633117 OMQZPSYCJZKNHW-WIBUTAKZSA-N 443.330 4.748 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1ccc(Br)c(C)c1 218829623 CHUFBPRYEYCRQW-GOSISDBHSA-N 434.330 4.564 0 40 IJAB Cc1ccc(CSCCNC(=O)COc2ccc(Cl)cc2Br)cc1 218852878 HEBGMFQGJFWDAR-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 219341165 VBKUXAAFCILFMK-FGZHOGPDSA-N 425.550 4.668 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 222837347 AGLNNNRZNAMCFG-DEOSSOPVSA-N 440.584 4.529 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 222852424 YEWVNVYEJWZJLW-QFIPXVFZSA-N 428.598 4.509 0 40 IJAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc21 223111610 QRWFUZVEGYZLKU-UHFFFAOYSA-N 426.325 4.583 0 40 IJAB C[C@@H](CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccccc1 223420525 ASJSKMHNTOIDIV-SIBVEZHUSA-N 430.573 4.994 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 223454859 CHLJEJJXBRBSKZ-UWJYYQICSA-N 437.005 4.687 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224265771 YIIIQAPWIKWGGB-HXUWFJFHSA-N 445.003 4.997 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224802955 RGUMSBHILKRNTQ-GOSISDBHSA-N 438.955 4.816 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 225197926 ZWVWBYCKASGSSG-QUCCMNQESA-N 445.003 4.976 0 40 IJAB CN(C)C(=O)c1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)cc1 225343049 QPZXKMLVEDEHFH-UHFFFAOYSA-N 442.437 4.915 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(C)cc1 225346868 GOVGIDDDUMPURI-VWLOTQADSA-N 436.596 4.802 0 40 IJAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccccc1 225501529 UOXVKFFRYFFPBR-BJKOFHAPSA-N 445.592 4.609 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225528260 VBQITQPMDVLCAQ-REWPJTCUSA-N 426.626 4.950 0 40 IJAB Cc1cc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)ccc1Br 225832967 FAMYOHCHKACEPJ-UHFFFAOYSA-N 437.750 4.948 0 40 IJAB CCOC(=O)c1ccc2[nH]c(-c3cc(I)ccc3Cl)nc2c1 226236389 XZISOWLUDNVVDL-UHFFFAOYSA-N 426.641 4.665 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@H](Cc2cnc3ccccc3c2)CC1 257315489 VBPQSFLTEWRPTK-QFIPXVFZSA-N 443.591 4.552 0 40 IJAB COc1ccc(C2(C(=O)N3CC[C@@H]4[C@H]3CCCC(=O)N4Cc3ccccc3)CCCC2)cc1 257320384 VWOWGOIESQIXSH-JWQCQUIFSA-N 446.591 4.689 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@H](c4cc(Nc5nccs5)cc(C)n4)C3)c2c1 257321204 WAPGGBDPXTYLAL-INIZCTEOSA-N 432.553 4.795 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@H](C1=Cc3ccccc3OC1)c1cn(C(C)C)c3cccc(c13)N2 263586615 WENQPRCQZOVNLJ-XMMPIXPASA-N 439.515 4.850 0 40 IJAB biogenic COc1ccc(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccc(OC)cc3)n2)cc1 408694963 MXXTZEDLARSEDL-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(Cl)cc1 409233536 GFUHWCKGIKPBDR-UHFFFAOYSA-N 432.973 4.774 0 40 IJAB COc1ccc2cccc(Cc3noc(-c4ccc(Cl)c(N5CCNC5=O)c4)n3)c2c1 547165006 LCGQRMFOZFRTNN-UHFFFAOYSA-N 434.883 4.672 0 40 IJAB CCOC(=O)C[C@H](NC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1)c1cccc(OC)c1 604078287 XKXOCIOLKBUJMB-LIRRHRJNSA-N 438.446 4.769 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1ccccc1Br)c1ccco1 792656 GCJUDCFKWWKJAV-IBGZPJMESA-N 427.298 4.769 0 40 IJAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1 8737872 LQIDFRGDSINPPB-JCYRPKCISA-N 428.488 4.527 0 40 IJAB Cc1ccc(-c2nc(C(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)cs2)cc1 8965663 WXVZYBVEQQNBQJ-QFIPXVFZSA-N 447.560 4.539 0 40 IJAB O=C(Nc1ccc2c(c1)OCCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 9100571 CTOMTBYAWXRSJV-UHFFFAOYSA-N 441.487 4.534 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cn(CC)c2nc(C)ccc2c1=O 9125602 QMVQUIPMNIKXBO-UHFFFAOYSA-N 433.430 4.785 0 40 IJAB O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NC1CCCCC1 9391813 PNLGJVRYUOIJIT-UHFFFAOYSA-N 435.593 4.612 0 40 IJAB CCCCc1ccc(NC(=S)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 9631316 PAQNCIRKVOBURI-UHFFFAOYSA-N 426.007 4.742 0 40 IJAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)c(C)c1 9708245 GCXSWYNKVYWWCZ-OAQYLSRUSA-N 426.607 4.756 0 40 IJAB Clc1cccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2N2CCCC2)c1 9780350 GXKCIKSQAUIMPT-UHFFFAOYSA-N 444.973 4.925 0 40 IJAB O=C(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCC[C@@H](C(F)(F)F)C1 10289287 BTEVGFVCVHZYSJ-CQSZACIVSA-N 446.878 4.555 0 40 IJAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3ccco3)c3ccccc3)n2)cc1 12176669 UONQHJCVLUNGBM-FQEVSTJZSA-N 434.521 4.613 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H]4CSc5nc(C)cc(=O)n54)cc3)sc2c1 12236465 XRDOOCSTOZPZLZ-QGZVFWFLSA-N 448.573 4.812 0 40 IJAB CN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1ccccc1N1CCCC1 12700339 XCWUYMCDSNWIDG-UHFFFAOYSA-N 435.568 4.789 0 40 IJAB Cc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cs2)cc1 12788008 SRLIDCVBZCQIQL-UHFFFAOYSA-N 444.354 4.592 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1C 13109196 GDJCJCXPZWPKMH-UHFFFAOYSA-N 448.500 4.735 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccccc2)cc1 13344890 LMAOAMMSQUTXPJ-UHFFFAOYSA-N 444.516 4.672 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccc(Cl)cc2)cc1 13671172 WZAHKQMWSCZHHN-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB COc1cc(CN[C@H](C)CCc2ccccc2)ccc1Oc1nnnn1-c1ccccc1 13726754 FDEBJRGBMVYWOD-LJQANCHMSA-N 429.524 4.574 0 40 IJAB CCOc1cc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O 13995383 CLPYRVOXZVNWJF-ZUOKHONESA-N 427.501 4.587 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3ccccc3I)n2)cc1 14376058 XBFLTSUINIHJOW-UHFFFAOYSA-N 436.274 4.676 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(C)c3cc12 15955313 BZHNLONGKSMSHE-DWXRJYCRSA-N 437.536 4.551 0 40 IJAB biogenic CCCOc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1OCC 16262200 JRDSGXNEKADCSJ-NRFANRHFSA-N 427.932 4.780 0 40 IJAB COc1ccc([C@@H]2CCCN2Cc2nc(-c3cccc(Br)c3)no2)c(OC)c1 16382580 BMXKFERSGHGIOV-SFHVURJKSA-N 444.329 4.853 0 40 IJAB COc1ccccc1CC(=O)N1CCC[C@@H](c2noc3nc(C)cc(C(F)(F)F)c23)C1 19568724 QSHGLTALZLOFSY-OAHLLOKOSA-N 433.430 4.507 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4C)cc3n2)cc1 19638641 YCWNRJOIULDDDE-UHFFFAOYSA-N 443.551 4.901 0 40 IJAB COCCn1c(C)c(CN2CCC[C@@H](c3ccc(-c4cnn(C)c4)cn3)C2)c2ccccc21 19689227 AJMZXNGTTUBYQN-JOCHJYFZSA-N 443.595 4.771 0 40 IJAB CC(C)(C(=O)N1CCC[C@H](c2ccc(C(=O)NC3CCCC3)cn2)C1)c1ccc(F)cc1 19754519 RUTYNTIDVLFVRZ-IBGZPJMESA-N 437.559 4.577 0 40 IJAB Cc1sc2c(c1C)c(=O)n(-c1ccc(F)cc1)c(=O)n2Cc1ccc(F)cc1Cl 20151674 BOSRNNBUWTYWQO-UHFFFAOYSA-N 432.879 4.811 0 40 IJAB Cc1cc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCOCC4)c(N)c3)o2)ccc1Cl 20154169 VICAMCJIBQEVJL-WEVVVXLNSA-N 437.927 4.979 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3ccc(F)cc3)cc2c1C 21150937 ICZUXKZYICQSCH-IBGZPJMESA-N 431.485 4.583 0 40 IJAB COc1ccc(-c2nc(CSc3nnnn3-c3ccc(C)c(C)c3)cs2)cc1OC 21574041 XDLLLNLNTUXZTI-UHFFFAOYSA-N 439.566 4.712 0 40 IJAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(C)CC3)c(O)n2n1 22853290 URMQYSSKDVRDAV-MRXNPFEDSA-N 435.391 4.643 0 40 IJAB COc1ccc(CN2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1F 22919380 LIBXAXQQXACVRJ-HXUWFJFHSA-N 447.554 4.646 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 23011666 OMOOXUDOBJNUGT-UHFFFAOYSA-N 428.492 4.705 0 40 IJAB C[C@H](NC(=O)Oc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181372 IENLYVGTSNQQPQ-FDDCHVKYSA-N 439.556 4.928 0 40 IJAB CCCCOc1ccccc1C(=O)NC[C@@H](c1ccc(C(C)(C)C)cc1)N1CCOCC1 28292063 BAUUBHMLYWCSQJ-DEOSSOPVSA-N 438.612 4.966 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NC[C@@H]1CCN(c2ccccc2)C1 31236259 WDWRSCQCDNNLJR-KRWDZBQOSA-N 443.378 4.803 0 40 IJAB C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)c2C)cc1 33788219 OWDXLCNWPMRNIQ-HYARGMPZSA-N 445.475 4.754 0 40 IJAB CCOc1ccc(OCC(=O)Nc2cc(-c3nc(-c4cccs4)cs3)nn2C)cc1 35683180 DJQNIZDMMUHDIV-UHFFFAOYSA-N 440.550 4.688 0 40 IJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 44904316 LQKQMRXULXFYOJ-LJQANCHMSA-N 441.018 4.880 0 40 IJAB COc1cccc(N2CCN(C(=O)[C@@H]3CC=CC[C@@H]3c3nc4ccccc4s3)CC2)c1 48340169 IYDULPRDFLCZRK-LEWJYISDSA-N 433.577 4.704 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3nnc(C(C)(C)C)s3)cc12 59825156 MIEILMWYHUNOPL-UHFFFAOYSA-N 429.546 4.995 0 40 IJAB CC[C@@H](NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987050 KWVKUAIPLSSXNX-OAQYLSRUSA-N 432.520 4.663 0 40 IJAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3cc(F)ccc3F)c(=O)c12 67260403 HJURTMMVEGNOPZ-UHFFFAOYSA-N 442.472 4.871 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)c4cc5cccc(F)c5[nH]4)C3)cc(C(F)(F)F)n2n1 72340943 GIAUDYLBYKXHAV-AWEZNQCLSA-N 445.420 4.697 0 40 IJAB O=C(Cc1ccncc1)N1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1 72359591 JXMCNJLVNNCREX-UHFFFAOYSA-N 426.442 4.506 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1Cc1ccccn1 72380084 ZEVNJLKQRCVQTP-HXUWFJFHSA-N 437.609 4.660 0 40 IJAB CCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C 222829487 UFUNTACQUYIGIV-OAQYLSRUSA-N 445.401 4.571 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c1 222949409 PYZXQEVMCCBWDJ-FQEVSTJZSA-N 442.625 4.606 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1C 223438472 RMXFHXKLPYGNKC-OAQYLSRUSA-N 442.625 4.976 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 223469521 CFJUDRVGBHSGOU-NRFANRHFSA-N 430.614 4.831 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 223631213 XEWPYSMXALIMLA-QFIPXVFZSA-N 442.625 4.651 0 40 IJAB CCc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)cc1 223768050 GHERTOZWNWGWIN-UHFFFAOYSA-N 430.614 4.775 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1 223768287 ZTFFUWPUJLMSPR-OAQYLSRUSA-N 430.614 4.777 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)Cc2ccc(C(C)C)cc2)cc1C(=O)N1CCCC1 223891227 VSLQGYIKBNDLAP-UHFFFAOYSA-N 446.638 4.589 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C)cc1 223960797 PQKUCSQNBVAEHE-GOSISDBHSA-N 445.401 4.634 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 223982700 KXPUJVQLQIOZEA-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)n1-c1cccnc1 224394648 VJBHVQFEIWCTDB-XZOQPEGZSA-N 429.524 4.892 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3F)cc2)cc1 224568331 XZCHKKVOSDIAEH-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224848723 LMTQTOCSCMEIOI-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 224971111 HXCXHQWGELGOLQ-XMMPIXPASA-N 440.653 4.850 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 225363589 DURQPZJDEQLCRC-QHCPKHFHSA-N 442.625 4.570 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 225413283 WEWZLDRAIAMMFO-QZTJIDSGSA-N 430.976 4.613 0 40 IJAB CCCOc1ccccc1CCCNC(=S)Nc1ccc(N2CCCC2=O)c(C)c1 225626311 RHENEJSSHCFSPO-UHFFFAOYSA-N 425.598 4.830 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 239402955 RIPKCRCUFJSKKD-LTXUKYRLSA-N 442.552 4.707 0 40 IJAB endogenous,in-man O=C([C@@H]1[C@H]2CCCC[C@H]21)N1CCc2nc(-c3ccncc3)nc(Oc3ccc(F)cc3)c2C1 247938315 OQBUHISLWBRKTB-NPHXMPSESA-N 444.510 4.791 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CCC2CCCC2)CC1 257209589 BQZFCBNDCCVCBN-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)[C@H](c2ccc(F)cc2)CN1 257281971 ORTOONFQPOUPHF-QHCPKHFHSA-N 434.555 4.550 0 40 IJAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccc(Br)c2)cc1 408562146 NGTYMAPIKUSWHX-UHFFFAOYSA-N 427.298 4.627 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Cl)c1cc(Cl)ccc1Cl 408702854 IMAPZSWFLDHXGM-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)c(C)c1 408994369 ZCHXFRHKTJHNRA-LJQANCHMSA-N 444.329 4.535 0 40 IJAB COc1ccc(Br)cc1C[C@H]1SC(=O)N(Cc2ccc(Cl)cc2)C1=O 409140050 HMNMFJFWZKOZIX-MRXNPFEDSA-N 440.746 4.918 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3c[nH]c4c(CC)cccc34)C2=O)cc1 409154515 BGBNIJXHCHLZCJ-NDENLUEZSA-N 449.532 4.804 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O 409218677 XFPPLCRWMXKBBY-VYVDHXHBSA-N 439.533 4.952 0 40 IJAB O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)Nc2cccc(OCc3cccnc3)c2)C1 523419174 WLANREDVJQNLQT-FQEVSTJZSA-N 433.483 4.927 0 40 IJAB Cc1cnc(Nc2cccc([C@@H]3CCCN(S(=O)(=O)c4ccc(C)c(F)c4)C3)n2)s1 2037834764 KZRIEHQJMAWQQY-MRXNPFEDSA-N 446.573 4.606 0 40 IJAB COc1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 901383 MCODXHYFWCOGKA-UHFFFAOYSA-N 425.457 4.963 0 40 IJAB CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 946466 XCUZCHZYRSYAMY-LBPRGKRZSA-N 433.254 4.678 0 40 IJAB CC(C)c1cccc(C(C)C)c1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3 958826 SEBGZWFSPQAELZ-OAHLLOKOSA-N 438.597 4.863 0 40 IJAB O=C(O)c1cc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)ccc1Cl 970567 DWVZAPPWOGDFDL-UHFFFAOYSA-N 430.641 4.755 0 40 IJAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C)nnc23)CCCCC4)cc1 2286114 ZEHIFMJIQWSCCS-UHFFFAOYSA-N 440.594 4.873 0 40 IJAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2c(NC(C)=O)sc3c2CCCC3)cc1 2621857 DKTZZFUPFWHBHB-AWEZNQCLSA-N 428.554 4.894 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1nc(-c2ccc(F)c(F)c2)cs1 2634560 AWVNSCWJXLSESR-UHFFFAOYSA-N 430.461 4.869 0 40 IJAB Cn1nc(Cl)c(Cl)c1Oc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1 3015904 ZXWYFOMBNMQSEK-UHFFFAOYSA-N 433.700 4.940 0 40 IJAB CCOc1ccccc1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 3314052 BKMMYKYMCYDUPP-UHFFFAOYSA-N 435.505 4.590 0 40 IJAB Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccccc2C(F)(F)F)o1 4180601 QRQBQONSQJIWBT-MOSHPQCFSA-N 428.410 4.694 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 8641682 KVMNQOVQDDJTPG-UHFFFAOYSA-N 433.986 4.566 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1 8916158 QDRMBYPVHVAIDD-UHFFFAOYSA-N 430.892 4.772 0 40 IJAB CCc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 9058899 ILOKHKQBUKYISG-FQEVSTJZSA-N 436.515 4.851 0 40 IJAB CC1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1 9100778 OBHVJEAIACOFEF-UHFFFAOYSA-N 425.479 4.661 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)N[C@@H](C)c3cccs3)n2Cc2ccco2)c1 9126349 KQUBOETZWLPSCE-INIZCTEOSA-N 438.578 4.926 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3cc(C)cc(C)c3)s2)c1 9365443 XOWFNJWESHHTET-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB COc1cccc(-c2noc(CSc3nnc(N4CCCC4)n3-c3ccc(C)cc3)n2)c1 9368703 BTDVBPGBABGPHB-UHFFFAOYSA-N 448.552 4.527 0 40 IJAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(C)cc1 9424057 HPYMWSIKIZIJNP-BUVRLJJBSA-N 442.540 4.743 0 40 IJAB C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 9442076 BOAFEMMQHCCLSQ-AWEZNQCLSA-N 449.557 4.884 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)CC1 9540516 URCQPNPFTHTAPU-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 9578834 AJSLWVJBGWCCMT-LBPRGKRZSA-N 446.454 4.505 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1 9671460 QGARFJSTCHAAJP-VWLOTQADSA-N 449.639 4.519 0 40 IJAB O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1 10041588 AKIDZETWBFRRLC-UHFFFAOYSA-N 449.466 4.918 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 10112464 YZTNQVUEFCFWDD-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1C)C(c1ccccc1)c1ccccc1 10615747 PLQNWRCYDBMQDY-UHFFFAOYSA-N 446.551 4.961 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2[C@@H]1c1cccs1 12377961 KVJCRCQKWGTVLT-OAQYLSRUSA-N 443.532 4.943 0 40 IJAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCC[C@@H]2CCCC[C@@H]21 12632060 KVDNXVPVWDYUCH-FPOVZHCZSA-N 439.629 4.531 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(F)c2)cc1 13026548 NWRREOWASXTQIS-HSZRJFAPSA-N 436.483 4.874 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2n(Cc3ccccc3)c3ccccc3n12 13084010 KYHXOOMLCLNEJT-HDICACEKSA-N 433.581 4.614 0 40 IJAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1=O 13102694 VSOCSYIMHLNWBV-LBPRGKRZSA-N 426.822 4.667 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(Cc3csc(C)n3)o2)cs1 13114668 MEOWUXRVFBOBNM-UHFFFAOYSA-N 443.579 4.859 0 40 IJAB CCN(c1ccc(-c2csc(Cc3nc4ccccc4s3)n2)cc1)S(C)(=O)=O 14229075 PGBUVVPXIUCSHA-UHFFFAOYSA-N 429.592 4.797 0 40 IJAB O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15408524 VEYYSDMVIGGWSU-UHFFFAOYSA-N 428.941 4.533 0 40 IJAB Cc1ccc(-c2cccc(C[C@@]3(C(=O)NC(C)C)CCN(C(=O)c4ccncc4)C3)c2)cc1 19212606 OQQCTBZFTHECGA-NDEPHWFRSA-N 441.575 4.657 0 40 IJAB COc1c(C)cccc1CN1CCC([C@H](NC(=O)Cc2ccccc2)c2ccccn2)CC1 19235931 BVHWCMSGSVCZOP-MHZLTWQESA-N 443.591 4.711 0 40 IJAB CCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19503173 TXKPBHQNJTXOCY-JWQCQUIFSA-N 448.607 4.552 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)C3CCCC3)[C@H]3CCN(Cc4ccc(F)cc4)C[C@H]32)cc1 19557319 ANLYAGYRCNDPGR-GSDHBNRESA-N 436.571 4.841 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OCC)cc3)cc2s1 19636748 PZTYHJWMMUPQCT-UHFFFAOYSA-N 442.566 4.560 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1sccc1C 19820425 LYWYBHGNJVGYKN-SFTDATJTSA-N 445.544 4.722 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1 20234603 NCBDNLKEJHJEKJ-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 20533178 ZMNBCJXBGZZQOX-TUGCOKMYSA-N 444.531 4.645 0 40 IJAB c1ccc(COc2ccccc2CNCCCSc2nnnn2-c2ccccc2)cc1 22108739 JYVIUXQUDIWELE-UHFFFAOYSA-N 431.565 4.513 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C3CCCCC3)C3CCCCC3)C2)cc1 22258821 UXFLNQGEJZGHRO-OAQYLSRUSA-N 446.657 4.890 0 40 IJAB COc1ccc(-n2c(C)nc3ccc(NC(=O)CCSc4ccccc4)cc3c2=O)cc1 23143846 WPJKEODXPHANSR-UHFFFAOYSA-N 445.544 4.824 0 40 IJAB O=C(CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccc2ccccc2c1 23956653 PFTSHKKNSDGSIE-UHFFFAOYSA-N 443.572 4.757 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)N3CCc4sccc4[C@@H]3c3ccccc3)cnc12 25901935 IHKPOCUPPRNYFO-VWLOTQADSA-N 443.572 4.721 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C12CCCC2 32072207 MYPKJLDNZYPJHC-FQEVSTJZSA-N 430.907 4.616 0 40 IJAB O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 32806381 WHEVZWBREJODJV-UHFFFAOYSA-N 427.533 4.843 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3cc(C)n(-c4ccccc4)c3C)C2=O)o1 33375918 MVLAKXNZNXYKJF-NDENLUEZSA-N 436.489 4.710 0 40 IJAB CCCCNS(=O)(=O)c1cccc(NC(=O)N(C)[C@H](C)c2cc3ccccc3o2)c1 40104091 OINOYNPHMVLBOZ-MRXNPFEDSA-N 429.542 4.736 0 40 IJAB C[C@H](C1CC1)N(C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1)C1CC1 48303133 ZEBDPXNFJCWDRR-GOSISDBHSA-N 437.547 4.945 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)c1 57487456 VLFLJAJWLOXZPG-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB Cc1ccc(-c2nc(C(=O)Oc3ccc(C)cc3C(=O)N3CCSCC3)cs2)cc1 58186173 GXSANCSJXIBNFF-UHFFFAOYSA-N 438.574 4.835 0 40 IJAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1C 67209120 HKSBRMCSGZPUSK-UHFFFAOYSA-N 449.601 4.896 0 40 IJAB Cc1nc(CCNC(=O)c2c(C)c(C3CC3)nc3ccc(Br)cc23)cs1 79045903 SDKDFKYSRYWFPL-UHFFFAOYSA-N 430.371 4.921 0 40 IJAB Cc1nc2ccc(S(=O)(=O)N3CCC[C@@H](c4nc5ccccc5n4C(C)C)C3)cc2o1 97163196 QOEDTIFVIAMZGG-QGZVFWFLSA-N 438.553 4.635 0 40 IJAB O=C(CN1[C@@H]2CC[C@@H]1CC(O)(c1ccccn1)C2)N1c2ccccc2Sc2ccccc21 100162291 BJQAHCUTZIBFPN-RTBURBONSA-N 443.572 4.726 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 222385730 WGWPAEAGZZDTCS-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 222471226 IPTSCLWHGMWARC-VGSWGCGISA-N 430.976 4.613 0 40 IJAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1)CCCC2 222552024 HPEJDNHXCZDRBJ-UHFFFAOYSA-N 430.751 4.791 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1C 222633423 JPOHAVFUNKXOIK-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 223109922 OWNZSULDNKZEIY-DHIUTWEWSA-N 446.576 4.876 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 223351302 FADHTVDRKPSSSA-NRFANRHFSA-N 430.976 4.613 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223405666 UBKYLFWOJPXPJE-NRFANRHFSA-N 430.589 4.948 0 40 IJAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223546811 JIHRJQSVHFFVQP-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1 223997552 NBDGOFIRHZYVFE-OAHLLOKOSA-N 444.553 4.839 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 224017750 QGBHELUUMWZZBU-XMMPIXPASA-N 440.584 4.578 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1COc1ccc2ccccc2c1 224315764 FHBRRNFQZNJIST-UHFFFAOYSA-N 426.472 4.779 0 40 IJAB CCc1ccccc1NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c1 224322766 VDYZONZKGPSMRV-UHFFFAOYSA-N 438.549 4.643 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224911716 IEHOBTAENKBJLN-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 225157247 KPOWYECVZMQAJD-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1C 225352179 AJMKZFYSXINXIV-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 225414760 PNQRNZQCOSUWLB-HSZRJFAPSA-N 442.625 4.652 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)c1 225623453 OIRPVQFGAGNHBR-FCHUYYIVSA-N 436.606 4.761 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1NC(=O)c1ccc(C)cc1 408559367 LTNCSKMGURAXKS-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB COC(=O)c1ccccc1NC(=O)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408624974 WJJCURWHYUNIDW-UHFFFAOYSA-N 432.863 4.868 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Cl)c2O)C1=O)Nc1ccccc1F 408943872 ZHWLJDOUDUKRNT-NSIKDUERSA-N 441.267 4.513 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(C)C 408998431 BGDNPOBNTCGHGQ-VWLOTQADSA-N 430.548 4.915 0 40 IJAB Cc1ccc(Nc2nc([C@H]3CCCN(C(=O)/C=C/c4csc(C)n4)C3)cs2)nc1 585291086 JYNPOUSHICTQSO-BVBGJJFLSA-N 425.583 4.774 0 40 IJAB COc1cccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCCCCO3)c1 643584132 USUYKCJADXZUHF-UHFFFAOYSA-N 444.575 4.868 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@@H](O)c2ccc(-c3cccs3)cc2)c1 1775978535 SZYMBZFJZTZZSP-GOSISDBHSA-N 432.339 4.650 0 40 IJAB Cc1cc(Br)cc(Br)c1NC(=O)C(=S)NCc1ccccc1 626246 NJQOLOKNDXMEPS-UHFFFAOYSA-N 442.176 4.576 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(C)cc2)c1C 871957 SNHRXTLDJLDHJG-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB COc1ccc2cc(CN(Cc3ccc(C)cc3)C(=O)c3ccccc3C)c(=O)[nH]c2c1 1366688 TULSMQHKUMJTJL-UHFFFAOYSA-N 426.516 4.996 0 40 IJAB Cc1c(CC(=O)N[C@@H](C(=O)O)c2ccccc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2114460 BBHXBAHJRCLCLY-HSZRJFAPSA-N 447.487 4.630 0 40 IJAB biogenic Cc1ccnn1[C@@H](C)c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1 2731229 CFOAOTRCZZJCNG-LBPRGKRZSA-N 434.356 4.948 0 40 IJAB COc1cc2c(cc1OC)[C@H](C)N(C)c1c-2c(OC(C)=O)cc2cc(OC)c(OC)cc12 5487880 XJWYPZIESLCUIY-ZDUSSCGKSA-N 437.492 4.977 0 40 IJAB COc1cc2nc(NCc3ccc(C)cc3)n3nc(-c4ccccc4)nc3c2cc1OC 8604969 LAZCXLVSOFLBQG-UHFFFAOYSA-N 425.492 4.882 0 40 IJAB COc1ccc(CNC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)cc1OC 8612983 ITCSVHMSMHMAHK-UHFFFAOYSA-N 449.503 4.649 0 40 IJAB biogenic COc1ccc([C@H]2CN3C(=O)c4c(ccc(OC)c4OC)[C@@H]3c3[nH]c4ccccc4c32)cc1 8790021 WSSOCNIZDFFRJM-KBMIEXCESA-N 440.499 4.884 0 40 IJAB biogenic Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1 9064514 SOWCWGTWMZUWKS-UHFFFAOYSA-N 443.370 4.507 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)s1 9172662 GHXMFAPXPAQYOK-UHFFFAOYSA-N 436.599 4.519 0 40 IJAB O=C(Nc1ccccc1Cl)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238286 LLZQJIISQSTCHP-WOJBJXKFSA-N 447.951 4.996 0 40 IJAB Nc1cccc(Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 9246655 ZLBIVCHACZAQGE-UHFFFAOYSA-N 439.523 4.504 0 40 IJAB O=C(CSc1nc2cc(Br)cnc2[nH]1)Nc1cc(Cl)cc(Cl)c1 9308449 RACVGMGQZJVRHA-UHFFFAOYSA-N 432.130 4.758 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cnn2c1N[C@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 9435250 HUAPZXHZEINKAL-ZYSHUDEJSA-N 436.478 4.957 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 9581821 NYJVOOYIRMZESA-QFQUIRTJSA-N 429.564 4.962 0 40 IJAB Cc1cccc(NC(=O)c2cn(Cc3ccccc3)cc3c(=O)n(-c4ccccc4)nc2-3)c1 9661646 SBCPHEOHAAYUSK-UHFFFAOYSA-N 434.499 4.748 0 40 IJAB CCCOc1ccc([C@@H]2CC(=O)Nc3sc(C(=O)c4ccco4)c(N)c32)cc1OCC 9910476 FZFLHJXCGCGPFX-AWEZNQCLSA-N 440.521 4.816 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cc1Br 10112659 FNQVPRXIHVFAQI-UHFFFAOYSA-N 426.332 4.580 0 40 IJAB COCCNc1oc2c(c1-c1cc(OC)c(OC)c(OC)c1)c(=O)oc1c(C)cccc12 10383515 UVOGQHDKDVEQPJ-UHFFFAOYSA-N 439.464 4.599 0 40 IJAB biogenic Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 12637048 HDHARMTWFCVZIO-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB C[C@@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12676335 ONJATQNEZYVKJM-OXFRDRNISA-N 432.423 4.811 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H]4CCCc5ccccc54)c(=O)c23)cc1 12681514 IYWBLAKVSCQQBW-OAQYLSRUSA-N 429.545 4.627 0 40 IJAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N[C@@H]1CCOc2ccccc21 12687514 NRQZQMLZVIHCGJ-JOCHJYFZSA-N 425.488 4.802 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccco4)nc4ccccc34)sc2c1 12802186 TVIUVPUJLUXVKH-UHFFFAOYSA-N 449.513 4.760 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc(C)c1C 12868762 MXBSOARELATDDO-NRFANRHFSA-N 436.581 4.848 0 40 IJAB Cc1cc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(C)n1C[C@H]1CCCO1 13116877 RZFGBIFNBRXKFR-HXUWFJFHSA-N 436.581 4.717 0 40 IJAB O=C(COC(=O)c1cc2c(s1)CCC2)Nc1cc(-c2ccccc2)nn1-c1ccccc1 13129265 YCIJAVKVHLCBLS-UHFFFAOYSA-N 443.528 4.885 0 40 IJAB C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 13685514 ZNIRRIDBPWSZCX-GOSISDBHSA-N 425.488 4.571 0 40 IJAB O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1cccc(O)c1 13774976 OYNDUZWVVWFPJN-DHZHZOJOSA-N 435.277 4.730 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)oc2c1 14270616 NZCGQSUTSVMLSC-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3c2C1 15536292 NEOZPMOTSQEXGL-HNNXBMFYSA-N 442.485 4.669 0 40 IJAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(C(=O)O)cc4)nc3[C@@H](C)[C@H]21 15708923 NPGJAXIXSGXBEG-WCDZIMQISA-N 426.538 4.839 0 40 IJAB biogenic,in-vitro CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1OCC 16753897 FKRSTWOXOJLQSZ-MRXNPFEDSA-N 425.485 4.557 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 16849532 XPGJHNBLNHWLIR-HXUWFJFHSA-N 442.393 4.736 0 40 IJAB Cc1ccc(-n2nc3cc(C)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1 17097857 XPAPWPJOKPIMOD-UHFFFAOYSA-N 432.352 4.985 0 40 IJAB CCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2 17316852 BNTUNBHAUBZVSV-FQEVSTJZSA-N 435.553 4.635 0 40 IJAB Cc1ccc2oc(C(=O)N3CCC(c4cc(N(C)C)nc(-c5cccnc5)n4)CC3)cc2c1 19221287 GOHIDXUEJKNENX-UHFFFAOYSA-N 441.535 4.679 0 40 IJAB COc1ccc([C@@H]2[C@@H](NC(=O)[C@@H](C)Cn3nc(C)c(C)c3C)[C@H]3CCCC[C@H]32)cc1OC 19556932 REEVBVTYAJOQII-MNZMJBRWSA-N 439.600 4.550 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(Cl)(Cl)Cl)cc3n2)cc1 19632567 KWVYIODQMWJRAG-UHFFFAOYSA-N 440.762 4.884 0 40 IJAB COCCc1ncc(CN2CCC[C@H]2c2cc(Cc3ccccc3Cl)cc(C)n2)cn1 19691893 IPXZGEWYNVTZLJ-DEOSSOPVSA-N 436.987 4.950 0 40 IJAB CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccsc1-c1nc(-c2ccccc2)no1 23126886 QOXKFKVEOVPZIX-UHFFFAOYSA-N 433.461 4.568 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](NCc2ccccc2CN2CCOCC2)c2ccccc2)c1 23908669 FDTYEJBZWRNCFM-HHHXNRCGSA-N 443.591 4.605 0 40 IJAB C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1nc(C(C)(C)C)no1 23945904 DVVCLEQCPIEMEH-QGZVFWFLSA-N 440.617 4.846 0 40 IJAB Cc1nc(-c2ccsc2)sc1C(=O)OCC(=O)c1cc(C)n(C[C@H]2CCCO2)c1C 25836905 ZMYMPACNQDRPPW-QGZVFWFLSA-N 444.578 4.817 0 40 IJAB Cn1c(SCc2ccc(Br)cc2)nnc(Nc2ccccc2Cl)c1=O 28536576 ZFDXCCWXBNTTNT-UHFFFAOYSA-N 437.750 4.627 0 40 IJAB CCc1ccccc1Nc1nnc(SCc2ccc(Br)cc2)n(C)c1=O 28537381 YSYXGVVICGYUFD-UHFFFAOYSA-N 431.359 4.536 0 40 IJAB COc1cc(-c2nn(CN(C)[C@@H]3CCCc4ccccc43)c(=S)o2)cc(OC)c1OC 32899414 SDVHCPGHTAAIBK-GOSISDBHSA-N 441.553 4.865 0 40 IJAB Cc1cccc(OCc2nnc(SCc3cc(=O)c4c(C)ccc(C)c4[nH]3)n2C)c1C 33067693 QYONWNUNSXBWHD-UHFFFAOYSA-N 434.565 4.762 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(Cl)ccc4n3)cc2)cc1 33068283 KTIBWHUKAXXJII-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1 33731475 SPPAHRTXYMSREY-JOCHJYFZSA-N 442.625 4.994 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1Cl)OC2=O 36636118 OXGQAQDAVHBZOQ-OAQYLSRUSA-N 435.863 4.833 0 40 IJAB Cc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccccc4C(F)(F)F)C3=O)co2)cc1 40116570 ZTZDWSAWRPFNIZ-NRFANRHFSA-N 429.398 4.636 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 44847834 KUCAVQAXCAVHNE-DWXRJYCRSA-N 446.572 4.960 0 40 IJAB Cc1ccc(NC(=O)[C@@H](Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1 48302860 PSYSPBRRSWNYKT-DEOSSOPVSA-N 426.520 4.585 0 40 IJAB CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccccc3C(F)(F)F)c2c1=O 48989612 UEMVZBLWGYKTCG-UHFFFAOYSA-N 440.425 4.542 0 40 IJAB C[C@H](NC(=O)CN1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1)c1ccccc1Cl 58209309 QEBBOZLXHQHKGB-RDJZCZTQSA-N 442.922 4.586 0 40 IJAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4ccc(C(C)C)cc4)c(=O)n23)c1 64788053 VKZBASDXTDGNQC-UHFFFAOYSA-N 449.532 4.816 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)c1 67216966 ULSXOJZIOJOZHG-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1cc2nc(SCC(=O)Nc3ccccc3C(C)C)n(CCC(C)C)c(=O)c2[nH]1 67238241 RJDQGKNPUBLYPA-UHFFFAOYSA-N 426.586 4.933 0 40 IJAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@@]1(CNC(=O)OC(C)(C)C)CCCC[C@@H]1C 72275031 HHKAFTQIZGHFKB-UPCLLVRISA-N 443.592 4.524 0 40 IJAB CCNC(=O)[C@]1(Cc2cccc(-c3cccc(C)c3)c2)CCCN(C(=O)c2ccccn2)C1 72391524 XTLCXBQICCTYQR-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB COc1cc([C@H]2SCC(O)=Nc3ncn(-c4ccc(Cl)cc4)c32)cc(OC)c1O 95478086 HNQHDLCVERRLNW-LJQANCHMSA-N 431.901 4.673 0 40 IJAB O=C1C[C@H](Sc2ncc(C(F)(F)F)cc2Cl)C(=O)N1c1ccc(Cl)cc1F 100911875 ZFDRLBJSLWNNAK-LBPRGKRZSA-N 439.217 4.971 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cs1 104176421 GASOVHLGCBRAIP-RDNZODCXSA-N 440.565 4.592 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1C 219312133 UVDAQYFTAGSQGM-OAHLLOKOSA-N 444.329 4.542 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 222379142 FWSUCDCFXBXGBB-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1 222714970 SLJUQVNDYWSYGI-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1C 222861534 WTWVUMWXXNYEOD-SFHVURJKSA-N 430.976 4.668 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2C)c1 223950383 XCLFKOUYNKTAMY-HXUWFJFHSA-N 436.577 4.946 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CCCCCCC3)cc2C)cc1 224015403 DDUGNCMJBUQOEJ-UHFFFAOYSA-N 430.570 4.647 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224393525 NASKTGHTXUHELY-XMMPIXPASA-N 440.559 4.851 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 224427360 PNMCQMDSHSBSOG-HXUWFJFHSA-N 436.577 4.615 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 224552137 YNTULTHJNMHXLC-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)ccc1C 224631694 JSBYOLJFLSCLGP-XMMPIXPASA-N 436.596 4.591 0 40 IJAB O=C(CSCc1ccc(Br)cc1)NCc1ccccc1CN1CCCCC1 224807976 CXJLFYJDBCGRKJ-UHFFFAOYSA-N 447.442 4.985 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1 225539783 BXOSGDJUODETJR-AREMUKBSSA-N 444.575 4.540 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(C)o1 225541181 RPGBGCOFCUDFES-XZOQPEGZSA-N 434.565 4.547 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)C 225692791 LPBFSGLPFGSOLC-IBGZPJMESA-N 428.548 4.517 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccnc3[nH]ccc13)C2)C1(c2ccccc2F)CCOCC1 257254174 KCALSCIMNHJUDM-SFTDATJTSA-N 447.554 4.763 0 40 IJAB C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2O1 257287717 PRFYXTCHFJDYIZ-HHHXNRCGSA-N 447.506 4.532 0 40 IJAB Cc1cc(Nc2cnccn2)cc(C2CCN(C(=O)CCCc3ccc(F)cc3)CC2)n1 257331571 XTKKGVSNOKDKKD-UHFFFAOYSA-N 433.531 4.792 0 40 IJAB CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)cc1 408555039 GVQQLLOKXDFVKE-UHFFFAOYSA-N 436.508 4.732 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1 408645690 ALJYKLXHVUOUBI-PEYKTXOXSA-N 425.912 4.675 0 40 IJAB COc1ccc(-c2nc(Nc3ccc(Cl)cc3Cl)sc2CC(=O)O)cc1OC 408898402 KYZDMZMYIHKTIN-UHFFFAOYSA-N 439.320 5.505 0 40 IJAB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 409057481 PDQDHFHNUAEUGH-FGEXJBCWSA-N 429.903 4.919 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 409256271 LDRVMGGKSQVUCH-UHFFFAOYSA-N 429.369 4.830 0 40 IJAB O=C(Nc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409389754 IUCZVOATGQADKN-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc5ccccc45)no3)CC2)cc1 521046759 NNRLZMQIWNHKLG-UHFFFAOYSA-N 433.533 4.767 0 40 IJAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CCOc1cccc(F)c1)C2 643575490 GOZVBZDXPMUUDM-PKTZIBPZSA-N 439.575 4.680 0 40 IJAB Cc1cc(C(=O)NC(C)(C)CC(F)(F)F)cc(C(=O)NC(C)(C)CC(F)(F)F)c1 682104084 JWDVJHSEZYAEAP-UHFFFAOYSA-N 426.401 4.917 0 40 IJAB Clc1cc(Cl)cc(-c2nnc3ccc(N4CC[C@@]5(CNc6ccccc65)C4)nn23)c1 683460046 ZOUYKYFBXDYPQX-JOCHJYFZSA-N 437.334 4.672 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 671006 QDUDCXCNALDWKN-UHFFFAOYSA-N 448.588 4.878 0 40 IJAB CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 821437 JWIXPQKRHJSEEJ-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB O=c1/c(=C/c2ccc(-c3ccc(Cl)cc3)o2)sc2nc(-c3cccc(Cl)c3)nn12 2371085 JQDQFIREYAGEOE-WQRHYEAKSA-N 440.311 4.933 0 40 IJAB CCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2413191 LNUCPZZITGGWEX-UHFFFAOYSA-N 434.496 4.520 0 40 IJAB Cc1cc(C(=O)COC(=O)C(c2ccccc2)c2ccccc2)c(C)n1C[C@@H]1CCCO1 2630014 SCVKUVPXJQDSSJ-QHCPKHFHSA-N 431.532 4.842 0 40 IJAB C[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)N(CCc1ccccc1)Cc1ccccc1 2659223 CGHYNVHFCUAMKV-NRFANRHFSA-N 430.548 4.569 0 40 IJAB Cc1cccc(CN2CCc3c(OCC(=O)Nc4ccc(C)cc4C)cccc3C2=O)c1 2716550 IXHFTIJIEKOPEY-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB COC(=O)c1sc2ncn3nc(-c4ccc(COc5cc(C)ccc5C)o4)nc3c2c1C 2792564 WPKKQPZDEIVJOQ-UHFFFAOYSA-N 448.504 4.890 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1-c1ccncc1 3363039 LURKUOSTFUWSRW-UHFFFAOYSA-N 441.560 4.857 0 40 IJAB C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)Nc4ccccc4C(F)(F)F)c(=O)c23)C1 8717795 PAIBDTSJQSBQLA-RYUDHWBXSA-N 435.471 4.801 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)sc(C)c1C 8951740 DETLOOIULVYZME-IBGZPJMESA-N 435.501 4.858 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3Cl)ccc21 9168072 ONJUMUDONQNFQS-UHFFFAOYSA-N 436.961 4.548 0 40 IJAB Cc1c(CC(=O)NC[C@@H](O)c2ccccc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9429690 SPOZRBBRAJEZEV-OAQYLSRUSA-N 433.504 4.537 0 40 IJAB Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 9463174 XFBDHVGLKZDESA-GOSISDBHSA-N 429.549 4.816 0 40 IJAB Cc1cccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3cc(C)ccc3C)cs2)c1 9686613 GAMWCORSPNBYAA-UHFFFAOYSA-N 435.578 4.921 0 40 IJAB CN(C)CCN(C(=O)CCc1ccccc1)c1nc2ccc(Br)cc2s1 12140808 HBONXKPBCXDUHX-UHFFFAOYSA-N 432.387 4.586 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCc2ccccc2C1 12419543 LRPPOZGTZIHRSY-UHFFFAOYSA-N 440.908 4.984 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2ccc3ccccc3c2)ccc1C 12574672 JSSLYOJDKHZSQL-UHFFFAOYSA-N 442.606 4.910 0 40 IJAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CC(C)C)C2CC2)cc1OC 12898446 GVJJLQNWCSJDOX-FQEVSTJZSA-N 441.597 4.563 0 40 IJAB Cc1cc(C(=O)Cn2cnc3sccc3c2=O)c(C)n1CCc1ccc(Cl)cc1 13148876 OLFZOQSAUGEOJD-UHFFFAOYSA-N 425.941 4.655 0 40 IJAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CCCc4ccccc4)s3)CC2=O)cc1 13944475 BRLOSIXZXLOPEJ-LJQANCHMSA-N 434.565 4.582 0 40 IJAB O=C([C@H]1CN(C(=O)CSc2ccc3ccccc3c2)c2ccccc2O1)N1CCCCC1 14128652 SLDMXRAFOIBOJT-XMMPIXPASA-N 446.572 4.739 0 40 IJAB CC(C)CCNc1nc(C(=O)O[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cs1 14188082 JOMLNCICJIUONN-HNNXBMFYSA-N 431.558 4.624 0 40 IJAB CCn1c(=O)n(CCC(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)c2ccccc21 14702039 AMJPVXDZCHNVGS-UHFFFAOYSA-N 442.491 4.562 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2cccc(C(F)(F)F)c2)c1 15995903 VBERHMFCOAAHPW-UHFFFAOYSA-N 448.466 4.712 0 40 IJAB CCc1ccc(CN(C)CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 16045619 YBLYELWQGNFQJT-UHFFFAOYSA-N 431.536 4.580 0 40 IJAB CN(C)CCCN1c2ccccc2C[C@@H](C(=O)OCCCN2CCCCC2)c2ccccc21 16163112 IGRMXVCOGVNMEY-RUZDIDTESA-N 449.639 4.835 0 40 IJAB Cc1cc(N2CCN(c3nc(N4CCCCC4)nc4ccccc34)CC2)c2ccccc2n1 16268863 OBEZFJRFFHVBPQ-UHFFFAOYSA-N 438.579 4.803 0 40 IJAB COc1ccc(-c2nc3c(n2C(C)=O)SC(c2ccc(C)c(C)c2)=NN3C(C)=O)cc1 16807271 TWKXGFYSTXNJJY-UHFFFAOYSA-N 434.521 4.656 0 40 IJAB COCCOc1cccc(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1 19568904 PZZLJZHHCCYFHU-KRWDZBQOSA-N 449.473 4.955 0 40 IJAB CCn1cncc1C(=O)N1CCC[C@@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 19578367 LYHDZJZEMUXGGE-CYBMUJFWSA-N 435.450 4.601 0 40 IJAB COc1ccc(Cc2ccc([C@@H]3CN(Cc4cccc5ncccc45)CCO3)nc2)cc1 19692290 MTHUCAYVFDQIAK-MHZLTWQESA-N 425.532 4.803 0 40 IJAB Fc1ccc(OCCc2cc([C@H]3CCCN3Cc3ccc4nccnc4c3)n[nH]2)cc1F 19695868 RMKDOABBZQPXSX-XMMPIXPASA-N 435.478 4.590 0 40 IJAB O=C(Nc1nccs1)c1cc([C@@H]2CN(Cc3ccccc3)CCO2)nc2ccccc12 19759521 TZUOSWGIGBORCS-QFIPXVFZSA-N 430.533 4.517 0 40 IJAB O=C(Nc1nccs1)c1cc([C@H]2CN(CCc3ccccc3)CCO2)nc2ccccc12 19762289 YYOIVZGFZSNWIF-HSZRJFAPSA-N 444.560 4.560 0 40 IJAB Cc1nc([C@H]2CCCCN2Cc2ccc(F)cc2)ncc1C(=O)NCc1ccc(F)cc1 19765010 UXTRYPVQZZCGTF-HSZRJFAPSA-N 436.506 4.720 0 40 IJAB CCc1cc([C@@H](c2cccc(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1 19880718 SIMSPAZRQXQDRW-HSZRJFAPSA-N 436.577 4.993 0 40 IJAB O=C(NCCSc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20458159 AGMGKVDMBMATSU-UHFFFAOYSA-N 446.981 4.663 0 40 IJAB Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)nc2sc3c(c12)CCCC3 21233495 LGDFWPUXNCUHAL-UHFFFAOYSA-N 438.500 4.902 0 40 IJAB O=C(OCc1nc2ccccc2s1)c1ccccc1-n1ncc(Cl)c(Cl)c1=O 21739170 HDVUFZYAUGWJSC-UHFFFAOYSA-N 432.288 4.506 0 40 IJAB CCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 22111948 NGARPTVOVCTOAX-UHFFFAOYSA-N 442.734 4.853 0 40 IJAB c1ccc(-n2cc(CNC[C@H](c3cccs3)N3CCCC3)c(-c3cccnc3)n2)cc1 22919757 NWAZUGKELJPQMV-HSZRJFAPSA-N 429.593 4.923 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1nnc(Cc2ccccc2)s1 25013014 XSFPHJRBRIRGJD-UHFFFAOYSA-N 437.550 4.673 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cc(Cl)c2c(c1)OCCCO2 26364913 UDJITAWLBFJYDS-UHFFFAOYSA-N 444.896 4.648 0 40 IJAB COCCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)n2)cc1 29302282 SCBPKRAMIRWGRB-UHFFFAOYSA-N 439.562 4.686 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccccn3)nc3ccccc13)CC2 31205304 FWVBFIACMKANFD-UHFFFAOYSA-N 425.488 4.513 0 40 IJAB biogenic COc1ccc(NC(=O)[C@H]2CC(=O)Nc3c(C)c(-c4cccc(Cl)c4)nn32)cc1Cl 32074421 AQNVHKRGGKSEDF-MRXNPFEDSA-N 445.306 4.696 0 40 IJAB CCOc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(Cl)ccc4n3)c2)cc1 33268658 BPBFWDVBYDJNKF-UHFFFAOYSA-N 449.894 4.578 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)c1ccccn1 35289667 SHXMHIPTDWPCIM-XMMPIXPASA-N 441.556 4.843 0 40 IJAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3ccccc3Cl)cc(=O)n2o1 41077222 DXKUIPFESASYGQ-UHFFFAOYSA-N 444.274 4.734 0 40 IJAB CCOc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Br)c1OC 57653012 DEHHBHPKAHHHSN-UHFFFAOYSA-N 433.390 4.611 0 40 IJAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccccc1 59195301 DRALKMNRDWWUJD-UYRXBGFRSA-N 433.847 4.912 0 40 IJAB O=C1CCCN1c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 67259202 RNKRSPGUNGBRAL-UHFFFAOYSA-N 445.519 4.944 0 40 IJAB O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCC2)Nc1ccc(C(F)(F)F)cc1 71328000 DPCXNSXCCCJOQT-UHFFFAOYSA-N 429.442 4.636 0 40 IJAB Cc1nc(NCC2(c3ccccc3)CCOCC2)cc([C@@H](C)Cn2nc(C)c(C)c2C)n1 72373178 XIBGHOWKXIXEOH-SFHVURJKSA-N 433.600 4.871 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@@H]2CCN(CC(=O)Nc3ncc(C)s3)C2)n1 72374735 ABIGPSGTKHGCGS-LJQANCHMSA-N 441.000 4.827 0 40 IJAB Cc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)N[C@@H](C)c1nc3ccccc3n1C(C)C)CC2 84286959 BOMQBFUUDOITNM-ZFWWWQNUSA-N 445.489 4.717 0 40 IJAB O=C(NC1(c2noc(C3CCCC3)n2)CCCCCC1)C1CCN(CC(F)(F)F)CC1 89818844 MTSTUWFNNFAWJJ-UHFFFAOYSA-N 442.526 4.667 0 40 IJAB CCC(=O)c1ccc(OCC(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 89941796 WJSRMFKUMIJTOO-UHFFFAOYSA-N 449.378 4.746 0 40 IJAB CC(C)CCn1c(COc2ccccc2)nnc1SCC(=O)c1c[nH]c2ncccc12 95460213 RULTWOXOYZRIRH-UHFFFAOYSA-N 435.553 4.755 0 40 IJAB C[C@@H](Cc1cccs1)C(=O)Nc1ccccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 96011778 BZQYVHIFEWGOOC-DLBZAZTESA-N 429.586 4.987 0 40 IJAB COc1ccc(/C=C2/C[C@H](C)Cc3c2nc2ccccc2c3C(=O)N2CCOCC2)cc1 98003017 ZSFOZMSGGCTKJZ-CIJMEZBMSA-N 428.532 4.839 0 40 IJAB C[C@H](NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)[C@@H]1C[C@@H]2CC[C@@H]1C2 100860166 ODIIVLYKLUMYRF-ABFRBSLYSA-N 428.458 4.970 0 40 IJAB CCN1C(=O)S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 108091395 HNXAFKQAPWGQRO-YBEGLDIGSA-N 430.551 4.789 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc(C)c(C)c1 220556088 ZMLUMDCVKWPEIC-VXKWHMMOSA-N 430.614 4.732 0 40 IJAB CN(c1cccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1)S(C)(=O)=O 222413875 OKMZCDJUUAMJCQ-UHFFFAOYSA-N 430.913 4.780 0 40 IJAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(O)cc3Br)N21 222658862 IJAOSHOSUFFFNJ-FJNPEDAXSA-N 434.359 4.538 0 40 IJAB CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 222761079 BCVMRDFVAAWENH-ZWKOTPCHSA-N 432.318 4.846 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 223125084 OYONIZKZDAVMPM-RTBURBONSA-N 428.548 4.660 0 40 IJAB Cc1cccc(NC(=O)CSc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C 223394525 LVIRQPGJCZEDHD-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 223467312 WXYJDHGWKPLBQJ-FQEVSTJZSA-N 440.584 4.531 0 40 IJAB COc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 223762354 ASVROWXLWXNTPY-XLNRJJMWSA-N 434.561 4.585 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223862923 CLYOFPCFXGHEDE-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB COc1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224050134 HTMKJXHCRABMTM-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 224054109 IKBXAQCGWPLSJM-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c3c(cccc13)CC2 224099715 JCFKGYNLVBTFJW-UHFFFAOYSA-N 434.561 4.674 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1C 224239589 NCTILBSWIKGQQP-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(C)cc1 224321747 YEGXZSYZJIAOJD-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CSc1ccc(S(=O)(=O)NC(C)(C)CC(C)(C)C)cc1C(=O)N1CCC(C)CC1 224324871 NKHUBXXNVZYYTA-UHFFFAOYSA-N 440.675 4.774 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 224554563 YXVXRIWZGMKEJW-VWLOTQADSA-N 436.596 4.721 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 224706163 ZCJYOLSPGFXDJR-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccccc1C(F)(F)F)S(C)(=O)=O 224781763 LDAUZSIEFMADMX-INIZCTEOSA-N 436.540 4.584 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1 224975481 ATAULDSQNBHVLY-INIZCTEOSA-N 437.367 4.624 0 40 IJAB O=C(COc1ccc(NC(=O)C2(c3ccccc3Cl)CCCC2)cc1)N1CCCC1 225525648 WCAXILLQMKREIR-UHFFFAOYSA-N 426.944 4.792 0 40 IJAB C[C@@H]1CCCC[C@@H]1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 245232037 OAVJZXPNCAJNDB-VYASBYLMSA-N 433.980 4.658 0 40 IJAB O=C(c1cccc(NCc2cccnc2)c1)N1CCC[C@@H]1c1ccnc(-c2ccccn2)n1 257227956 FRSZLQSZARXIAC-XMMPIXPASA-N 436.519 4.523 0 40 IJAB Cc1csc(Nc2cccc([C@H]3CN(C(=O)CCCc4ccc(F)cc4)CCO3)n2)n1 257243009 IFEAXSWICOJWEY-HXUWFJFHSA-N 440.544 4.652 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN(C(=O)c3cnn4c(C)cc(C)nc34)C2)n1 257307531 SZCLDUVKMICFSQ-FQEVSTJZSA-N 443.526 4.875 0 40 IJAB O=C(N1CCC[C@@H](Cc2ccc3cc[nH]c3n2)CC1)C1(c2ccccc2F)CCOCC1 257336285 YNTUEZKTVYHUMS-LJQANCHMSA-N 435.543 4.622 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)c(C)c1 260622132 RHVZKIMATATHMF-ICSRJNTNSA-N 449.016 4.543 0 40 IJAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408638949 DSQGLOKLCJALHW-LLVKDONJSA-N 425.685 4.542 0 40 IJAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O 409150528 CECHXIRVVXDAQL-NPRIEWAGSA-N 440.521 4.548 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 409197570 IWVHFXSFSGDJEH-UHFFFAOYSA-N 434.989 4.831 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccc(F)cc1 409198683 JQEQBWULOOCTFG-DEDYPNTBSA-N 449.409 4.927 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C)c1C 409341365 BFYGVAIMWYKZBS-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1 1565524324 IYOPAKJKUVTKRT-IYARVYRRSA-N 445.538 4.654 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)c(C)c1 649928 KOGZNHCYPNREQM-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCC1 674962 IDGZHLQSXYVYNM-HUUCEWRRSA-N 443.267 4.542 0 40 IJAB Cc1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 843100 GQNLLRRZTXJFJW-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3ccco3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 907840 YVHWOWBSEZGOSU-UHFFFAOYSA-N 431.561 4.815 0 40 IJAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(Cl)c1 1378421 SNUKMKDJKLQXFJ-SFHVURJKSA-N 446.985 4.700 0 40 IJAB O=S(CC(O)(c1ccccc1)c1ccccc1)CC(O)(c1ccccc1)c1ccccc1 1723179 UAIGPZLIDQCZEY-UHFFFAOYSA-N 442.580 4.607 0 40 IJAB CCCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(C)c3)n2CCOC)c1C 4580582 HDAJYJYGGSEQFL-UHFFFAOYSA-N 426.586 4.703 0 40 IJAB CC(=O)OCC[C@H](O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 5291783 MIFROLHYXJWIOL-RTPHCNJMSA-N 430.585 4.731 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc(OCC)c1OCC 5441668 MBJCWEQIOXFOHJ-UHFFFAOYSA-N 426.513 4.652 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)c1 6284342 QJPQRCCWIWQBAW-FQEVSTJZSA-N 440.544 4.542 0 40 IJAB O=C(CCC1CCCCC1)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1 8790501 AFYRCVVSIFVIFM-UHFFFAOYSA-N 435.615 4.770 0 40 IJAB O=C(Cc1csc(SCc2ccc(F)cc2)n1)NCCc1c[nH]c2ccccc12 8854243 FOBYKFZKMOIXCE-UHFFFAOYSA-N 425.554 4.957 0 40 IJAB CC[C@]1(C)NC(=O)N(CC(=O)c2cc(C)n(C(c3ccccc3)c3ccccc3)c2C)C1=O 8899677 SWHIQRPXIIRYRA-MHZLTWQESA-N 443.547 4.646 0 40 IJAB COc1ccc(OC)c(-c2noc(CSc3nnc(C)n3-c3ccc(C)c(C)c3)n2)c1 9185076 IXUVMXGXVLYETN-UHFFFAOYSA-N 437.525 4.552 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 9365019 FDNQDCSYCAZVOF-UHFFFAOYSA-N 438.531 4.937 0 40 IJAB Cc1c(C)n(-c2cccnc2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 9410961 ZLKZSEPRBUTBLO-UHFFFAOYSA-N 443.561 4.982 0 40 IJAB CCn1c(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)nnc1C1CC1 9546646 XRSQJIQZXUFTNY-UHFFFAOYSA-N 430.961 4.840 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccccc1Cl 9569393 WPPDKSAAMYIZQK-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cccc(Cl)c1 9569409 TULLAROCKPVELS-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 9850210 MAADVZOJHPZYCB-UHFFFAOYSA-N 429.369 4.830 0 40 IJAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCOc1cc(C)ccc1C 9987181 QWTKMOPOLRZMKB-UHFFFAOYSA-N 448.519 4.981 0 40 IJAB COc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 10233015 ZXMBUQSIMLGMPT-HXUWFJFHSA-N 436.851 4.810 0 40 IJAB C[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 10275865 NMOQYCLSSUOZAV-CVEARBPZSA-N 437.005 4.669 0 40 IJAB Cc1cc(C)nc(Nc2ccc(NC(=O)c3ccccc3I)cc2)n1 11640125 LMOXMQDCRQLGTO-UHFFFAOYSA-N 444.276 4.694 0 40 IJAB COc1ccc(C2(C(=O)N3CCC[C@@H](c4ncncc4-c4ccncc4)C3)CCCC2)cc1 12117184 VZOZMNIVWLCEOK-OAQYLSRUSA-N 442.563 4.765 0 40 IJAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Cl)cc5)oc4C)ccn3n2)cc1 12414767 QCCMNURWBWTFGS-UHFFFAOYSA-N 446.894 4.837 0 40 IJAB O=C(NC[C@H]1CCCO1)c1ccc(NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)o2)cc1 12429026 FHOHFKBOSVZFKJ-DBZFMOGVSA-N 448.563 4.909 0 40 IJAB COc1cc(COC(=O)CSc2ncnc3c2oc2ccccc23)ccc1OC(F)F 12825338 QZODXZVEBCBIEV-UHFFFAOYSA-N 446.431 4.822 0 40 IJAB O=S(=O)(c1cc(Br)ccc1Br)N1CCC[C@H]1c1ccccc1 12902535 AHTBITDQTUDCRF-HNNXBMFYSA-N 445.176 4.737 0 40 IJAB CCOCCCn1c(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)nnc1-c1ccncc1 13010525 SBXIVNWDGNJTNU-SFHVURJKSA-N 439.585 4.503 0 40 IJAB CCOc1ccc(C(C)=O)cc1COC(=O)CSc1nnc(NC2CCCCC2)s1 13109304 GEBFQQCGKTUBTB-UHFFFAOYSA-N 449.598 4.720 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713415 DAILMXZZGXQFEN-QGZVFWFLSA-N 448.894 4.851 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716219 JADLEIMMEBIHIB-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1 14122474 UTMQHGIDCKIVFX-UHFFFAOYSA-N 439.566 4.526 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)N[C@H]1CCOc2ccccc21 14138316 UYCRFCKFAHPENX-FCHUYYIVSA-N 434.923 4.841 0 40 IJAB Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)c1 14269414 HDJSZIKJPGJBGK-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB CCN1CCN(c2ccc(NC(=O)COc3ccc(Oc4ccccc4)cc3)cc2)CC1 14347789 GRFREJPJVBUWPB-UHFFFAOYSA-N 431.536 4.638 0 40 IJAB COc1ccc([C@H](NC(=O)/C=C/c2ccc(-c3ccccc3F)o2)c2nccn2C)cc1 16475630 XTILCTPDFHNPNN-ZOBSEURRSA-N 431.467 4.747 0 40 IJAB Cc1ccccc1CN1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccncc1 19237257 ZOBCTYMKALTVAI-GSDHBNRESA-N 429.539 4.659 0 40 IJAB COc1ccc(OC[C@@H](O)CNCC2(N3CCCCC3)CCCCC2)c(C(C)(C)C)c1 19365078 CPQOFYKAQAVQAM-NRFANRHFSA-N 432.649 4.511 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cccc(F)c2)C1 19580119 HDSBWYAWGNNNNR-MHZLTWQESA-N 448.513 4.795 0 40 IJAB CCN(CC)C(=O)c1cnc([C@H]2CCN(C(=O)c3ccccc3-c3ccccc3)C2)nc1C 19757333 JZTWQVAIKKWGMO-NRFANRHFSA-N 442.563 4.564 0 40 IJAB Cc1ccc(CN(C)C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20039334 PEGNRHZMKTVVDU-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1 20528720 JAPQXRCIALHTQY-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)NC4CCCCCC4)ccc32)cc1 20889391 BRHUBBJOFWCERB-UHFFFAOYSA-N 426.582 4.589 0 40 IJAB COc1cccc(Nc2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)s2)c1 21851151 XKYZHKQRFOAQON-OAHLLOKOSA-N 432.596 4.808 0 40 IJAB C[C@H](NC(=O)c1occc1CS(=O)(=O)c1ccccc1)c1ccc(Br)cc1 22020387 ISFZYOYTRPMTCC-AWEZNQCLSA-N 448.338 4.507 0 40 IJAB CC(C)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1nc2ccccc2s1 22767615 RNHFRPMATBNMOD-UHFFFAOYSA-N 445.592 4.563 0 40 IJAB COc1cc(/C=C2\SC(=S)N=C2O)ccc1OCCOCCOc1ccccc1C 26641735 JILILTLLZAKMOL-ZHZULCJRSA-N 445.562 4.807 0 40 IJAB COc1cccc(Nc2nnc(SCCS(=O)(=O)c3ccc(Cl)cc3)s2)c1 29866966 KBKWQTMZPCIDSL-UHFFFAOYSA-N 441.987 4.510 0 40 IJAB Cc1noc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CC[C@@H](C)C4)n1 32895097 KUYGVYHABQHQMV-LLVKDONJSA-N 442.541 4.695 0 40 IJAB CCOc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3ccc(C)cc3n2)cc1 33025998 MTSNAFSRRKCNRJ-UHFFFAOYSA-N 445.544 4.946 0 40 IJAB Cc1c(-c2ccccc2)nn2c1N=C(O)C[C@@H]2C(=O)Nc1ccc(Br)cc1 35684834 PKMWBYUUJHQHNU-MRXNPFEDSA-N 425.286 4.793 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c(C)c1 44899814 DOMOMZBWPBUIPW-GOSISDBHSA-N 449.016 4.868 0 40 IJAB COc1cccc(CNC(=O)CSC2=NC3(CCCCC3)N=C2c2cccs2)c1 46022234 OBWXUWQYLLEQRI-UHFFFAOYSA-N 427.595 4.668 0 40 IJAB C[C@H]1CCCCN1Cc1ccc(CNC(=O)CCCc2nnc(-c3ccccc3)o2)cc1 48289446 JTHXZZKPQCQSJJ-FQEVSTJZSA-N 432.568 4.750 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487770 HPIFHCFBMFNQOI-CQSZACIVSA-N 448.013 4.984 0 40 IJAB O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccccc1Cl)c1ccccc12 57524091 LHTZEBKICYXWFR-UHFFFAOYSA-N 435.896 4.507 0 40 IJAB CCOc1ccc(C(F)(F)F)cc1NC(=O)CCc1nc2sc(C)c(C)c2c(=O)[nH]1 60318789 ISDOKFKYZLNMTP-UHFFFAOYSA-N 439.459 4.590 0 40 IJAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3cccc(NC(=O)[C@H]4CCCO4)c3)n2c1 65528974 WGANULQCVRFQLE-OAQYLSRUSA-N 440.503 4.680 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@@H]2CC=CCC2)C1 72391078 CUJDJJJMMZYZFR-NFQMXDRXSA-N 434.555 4.698 0 40 IJAB COc1ccc(-c2cc(N3CCC[C@H](C(=O)Nc4nc5ccccc5s4)C3)ncn2)cc1 77191902 VGQQEZDZXGDHNS-KRWDZBQOSA-N 445.548 4.617 0 40 IJAB FC(F)(F)c1cnc(CN2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)c(Cl)c1 91695155 OAQUOORUJWHMMH-UHFFFAOYSA-N 449.329 4.922 0 40 IJAB COc1ccc(CC(=O)N2CCN([C@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 96183712 KYLBKJLGKOYLNN-MUUNZHRXSA-N 428.576 4.788 0 40 IJAB COc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(OC)cc1C 96305708 WJEUMSCHQJHPGV-UHFFFAOYSA-N 428.293 4.635 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc5ccccc5c4)c3)nn12 107643977 DMWHCTFUSVOHPL-UHFFFAOYSA-N 443.532 4.894 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222714085 FHNCDVKKKMHMJU-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C 223087285 PTKSXGVQJWAWID-RTBURBONSA-N 430.589 4.699 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 223470583 VSVZDIHDZCSLNT-KRWDZBQOSA-N 449.016 4.774 0 40 IJAB CC(C)c1ccc(-c2noc(CN(C)S(=O)(=O)Cc3c(F)cccc3Cl)n2)cc1 223632530 NLYJAJRGMWJODS-UHFFFAOYSA-N 437.924 4.614 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3)cc2C)cc1 224010391 IPHLJIYDHASEOZ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 224283292 HZRHOJXZTATPDW-QFIPXVFZSA-N 442.987 4.893 0 40 IJAB O=C(NCCOc1ccc(F)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 224539419 WILDFANFMSTAEU-UHFFFAOYSA-N 425.331 4.540 0 40 IJAB O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224557536 ZMTDQJAMZZGGKF-UHFFFAOYSA-N 448.516 4.638 0 40 IJAB CCCOc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 225367665 WBFILEMAIJGPNI-CLCOLTQESA-N 446.547 4.897 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 225423877 KFIZERFDJFMIOB-SFTDATJTSA-N 426.626 4.852 0 40 IJAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC[C@@H](C)C4)cc3)CCOCC2)cc1 225569030 JERZPZLGMXXJTO-JOCHJYFZSA-N 436.596 4.793 0 40 IJAB CC[C@@H](NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1)c1ccc(OC)c(OC)c1 225721037 XRGHWBZFSHZHMO-GOSISDBHSA-N 427.570 4.577 0 40 IJAB S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 225933589 UZUPKFSCZKDWCM-UHFFFAOYSA-N 445.036 4.597 0 40 IJAB COc1cc(N)cc(Br)c1NC(=O)COc1c(C)cc(Cl)cc1Cl 227156890 NFNPMTAKMNNMDB-UHFFFAOYSA-N 434.117 4.673 0 40 IJAB CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F 239412490 STQAOONVQUCQKU-BPNCWPANSA-N 430.858 4.734 0 40 IJAB CCCn1cc(CCC(=O)N(CC(=O)O)Cc2ccc3c(c2)CC(C)(C)O3)c2ccccc21 257215766 CROGTKSLLYLLAE-UHFFFAOYSA-N 448.563 4.811 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1 257299510 RQJXAKACVXABNO-QGZVFWFLSA-N 429.973 4.941 0 40 IJAB Cc1ccc(N(CCCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)cc1C 260943100 TXHGIBRKUQSXCZ-OAQYLSRUSA-N 430.614 4.652 0 40 IJAB CCN1CCN(C(=S)c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)CC1 408577906 VPXRMKBDAHAQMK-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)[C@]4(C)C[C@H]5C=C[C@H]4C5)cc3)o2)cc1 408710468 KHZDOFAFDJFHDP-NNSISHGFSA-N 444.491 4.538 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)c(C)c2)cc1 409375782 PFQQLJFNSHZAIE-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1Cc2cccnc2C1 556800543 URKWYURGIWMFDD-UHFFFAOYSA-N 441.438 4.566 0 40 IJAB O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1C[C@H](c2ccccc2)[C@H]2CCC[C@H]21 566360067 GRSJSCCMZCQEDP-WXFUMESZSA-N 441.575 4.952 0 40 IJAB C[C@@H](NC(=O)Cc1ccc2c(c1)CCCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1517343349 YSKWTTIAXYIZCS-QGZVFWFLSA-N 432.495 4.823 0 40 IJAB c1ccc2c(c1)CC(C1=N[C@H]3c4ccccc4C[C@H]3O1)(C1=N[C@H]3c4ccccc4C[C@H]3O1)C2 1942107275 SOHREFRGDMMLGD-XPGKHFPBSA-N 432.523 4.961 0 40 IJAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cc(C)ccc2C)c1C 868931 DSCCNNQRSFYCKU-UHFFFAOYSA-N 436.533 4.893 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1C 904264 NYXDUVSYZCZABR-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC[C@@H]4CCO)n3n2)c1 1341428 GULVMTHEQMFDEU-OAQYLSRUSA-N 428.536 4.813 0 40 IJAB O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 2054575 LLVLNRUZGRHBMP-UHFFFAOYSA-N 448.566 4.883 0 40 IJAB Cc1c(C)c2cc(Cl)c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc2oc1=O 2094295 RMZANWVXPGXYFN-INIZCTEOSA-N 437.920 4.908 0 40 IJAB biogenic CCOc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCO4)cc1 2687683 AHBXDKHGSGVZSA-UHFFFAOYSA-N 445.446 4.547 0 40 IJAB CC(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1 3292303 BSRCVYAZQXKNMF-UHFFFAOYSA-N 446.503 4.514 0 40 IJAB CCOCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2ccccc2c1=O 3303454 GDLOXGBNXLNECR-UHFFFAOYSA-N 445.972 4.516 0 40 IJAB Cc1cc2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2c2ccccc12 3303748 FHKVSWPENQTLEV-UHFFFAOYSA-N 430.577 4.764 0 40 IJAB O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1Cl 3316475 ULOSBAOHLXIMQD-UHFFFAOYSA-N 435.134 4.745 0 40 IJAB Cc1ccc(C)c(-n2cnnc2SCC(=O)Nc2ccc(Br)cc2C)c1 8747318 KLQGNSXLGVBQSV-UHFFFAOYSA-N 431.359 4.686 0 40 IJAB Cn1c(SCC(=O)NCc2c(F)cccc2Cl)nnc1-c1ccc2c(c1)CCCC2 9193292 BHNJUYPGNINVRO-UHFFFAOYSA-N 444.963 4.562 0 40 IJAB O=c1[nH]c(CSCc2cc(Cl)cc3c2OCOC3)nc2sc3c(c12)CCCC3 9244604 CJUMUPDVEKKSSK-UHFFFAOYSA-N 434.970 4.817 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)c1C 9364785 JFFCAELDMCMPLJ-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)cc1 9409030 LGLOGIFWILELKU-DEOSSOPVSA-N 435.524 4.543 0 40 IJAB Cc1cc2oc(=O)c(CC(=O)NC[C@@H](O)c3ccccc3)c(C)c2c2occ(C(C)(C)C)c12 9429155 PNLSEFINMYJUSQ-HXUWFJFHSA-N 447.531 4.846 0 40 IJAB COc1cc(NC(=O)c2ccc3nc(-n4c(C)ccc4C)sc3c2)cc(OC)c1OC 9576339 FSKWAGKTZPAFFM-UHFFFAOYSA-N 437.521 4.982 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)n2)cc1C 9584867 ASAJLUGHNVSXIL-UHFFFAOYSA-N 425.583 4.962 0 40 IJAB O=C(CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 9631144 GUJPDJMXKMOQKR-UHFFFAOYSA-N 448.953 4.804 0 40 IJAB CC(C)(C)c1cc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)n(-c2ccccc2)n1 9633643 NSVWWWFFKLWOOA-UHFFFAOYSA-N 447.322 4.667 0 40 IJAB COc1ccccc1[C@H]1c2c(-c3ccccc3)n[nH]c2C(=O)N1c1ccc(C(=O)O)cc1 9679091 GPHDJNDWDKFHFE-QHCPKHFHSA-N 425.444 4.533 0 40 IJAB CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccc(C)c(C)c3)C[C@@H]21 10214627 LKFXZTZXMQGGFE-QHCPKHFHSA-N 433.552 4.584 0 40 IJAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(C(C)(C)C)cc1 10275916 RDPPKTGDFGWSBU-INIZCTEOSA-N 449.016 4.913 0 40 IJAB CCOc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 10294330 JQKAYIYWYOLEQU-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB COc1ccc2nc(-c3ccc(OC)c(NC(=O)c4cc(Cl)ccc4Cl)c3)cn2n1 11693451 SCGOXBOAIVVQOM-UHFFFAOYSA-N 443.290 4.973 0 40 IJAB O=C(c1ccc(Br)o1)N1CCN=C1SCc1cccc(C(F)(F)F)c1 11757732 QIBVWKYOGWQBGB-UHFFFAOYSA-N 433.249 4.806 0 40 IJAB Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)cc(OC(C)C)n1 12226448 JOIRVJVHXRLPCP-UHFFFAOYSA-N 432.933 4.770 0 40 IJAB CC(=O)Nc1ccc(F)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)c1 13012847 NCXCWUUTJCSGAG-VIFPVBQESA-N 429.673 4.606 0 40 IJAB CCOc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13025341 MMJPSMFIXHSKLM-HSZRJFAPSA-N 433.508 4.520 0 40 IJAB CC(C)(CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCCCC1 13038508 FRFSHPJJECQWNT-JOCHJYFZSA-N 442.003 4.582 0 40 IJAB CC(C)[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1 13129356 XWFVDVBHKVYYJM-IBGZPJMESA-N 425.882 4.842 0 40 IJAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 14076998 AHFAAZQVHBYNOD-NRFANRHFSA-N 442.629 4.621 0 40 IJAB O=C(Nc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O 14181651 ZKRWQYVBSXPJDL-UHFFFAOYSA-N 442.862 4.946 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)C[C@@](O)(c3ccccc3)C(F)(F)F)cc2)cs1 14241770 QEEKXPUEXWREEL-OAQYLSRUSA-N 434.483 4.617 0 40 IJAB CSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 14412146 RHIUCXSLHSCDNR-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1cc(C)c(-c2nc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)sc2C)cc1C 14910644 PSXHAIJJYHVHIS-UHFFFAOYSA-N 444.560 4.952 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(F)cc2)c1 17249088 WWEWVXWEKBTJIC-UHFFFAOYSA-N 436.512 4.799 0 40 IJAB Cc1ccc(-c2ccc(C[C@@]3(C(=O)N(C)C)CCCN(C(=O)c4ccccn4)C3)cc2)cc1 19212430 HQCNEXCFTBTWBG-NDEPHWFRSA-N 441.575 4.610 0 40 IJAB FC(F)(F)[C@H]1C[C@@H](c2cccs2)Nc2cc(C3CCN(C[C@@H]4CCOC4)CC3)nn21 19343887 KSRGQUPDGNEDTF-UCLAIMLFSA-N 440.535 4.821 0 40 IJAB CCCc1ncc(-c2ccncc2C)c([C@H]2CCCN2C(=O)Cc2ccc(OC)c(F)c2)n1 19525643 NXUHNJIADOXDJE-JOCHJYFZSA-N 448.542 4.853 0 40 IJAB CCN(Cc1ccccc1)[C@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1C1CCCC1 19526634 SABSUWGCMZRQHV-XMMPIXPASA-N 442.567 4.550 0 40 IJAB CN1CCC(Nc2ncc(-c3ccc(F)cc3)c(-c3cnn(Cc4ccccc4)c3)n2)CC1 19588192 OTDIHEQPAGPBRC-UHFFFAOYSA-N 442.542 4.701 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCCCN2C(=O)CC2CCCC2)nc1C 19755679 VFSZBTYKBCBLMC-NRFANRHFSA-N 436.556 4.680 0 40 IJAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cccc2ccccc12 20152232 TWRIETBFWDAVPX-UHFFFAOYSA-N 432.501 4.728 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3ccc(CO)o3)c2)cc1Cl 20177114 SHFIFOIEYFVJRP-UHFFFAOYSA-N 430.913 4.618 0 40 IJAB Cc1nc(-c2ccccc2Cl)sc1C(=O)Nc1ccc(CN2CCOCC2)cc1 20713809 XXTVDYBLIWVGKL-UHFFFAOYSA-N 427.957 4.856 0 40 IJAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccccc2)cc1 22278400 LPGMQRBYGANVNS-UHFFFAOYSA-N 446.528 4.682 0 40 IJAB COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2 22448889 ODEBBNRINYMIRX-ACIOBRDBSA-N 434.502 4.628 0 40 IJAB CCc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(CC)cc2)cc1 23125762 HFAYXCATFUHPCC-UHFFFAOYSA-N 428.579 4.950 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)cc1 24824988 NNYQPQIBSAKACB-UHFFFAOYSA-N 435.377 4.848 0 40 IJAB CCCN(c1ccc2sc(C(=O)NC3CC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209229 XJSXRTOHGJBYHI-UHFFFAOYSA-N 428.579 4.707 0 40 IJAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCO[C@H](c4ccc(F)cc4)C3)c12 30230752 UFWQUBWQNOOABS-NRFANRHFSA-N 435.430 4.690 0 40 IJAB COc1ccc(Cl)c(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(F)cc4)nn32)c1 32089548 MSZRMVCSAFRJHV-QGZVFWFLSA-N 428.851 4.831 0 40 IJAB COC(=O)c1ccc(CNC(=O)N[C@H](C)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 40123060 UKMHKYGQWSEWRQ-QGZVFWFLSA-N 446.507 4.678 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)CN[C@H](c2ccc3c(c2)CCC3)c2cccs2)c1 57327433 FUNYTJKXJQXORJ-XMMPIXPASA-N 434.561 4.650 0 40 IJAB CCCC(=O)Nc1cccc(NC(=O)Cn2c(-c3ccc(F)cc3)c(C)sc2=O)c1C 58434373 HZMBWDLPTVXDIK-UHFFFAOYSA-N 441.528 4.710 0 40 IJAB Cc1cccc(-c2noc(-c3cccnc3N3CCC(C(=O)NC4CCCCC4)CC3)n2)c1 65130974 LTKVCSOHTSQOIA-UHFFFAOYSA-N 445.567 4.772 0 40 IJAB CCN1c2ccc(C(=O)Nc3cc(Cl)ccc3OC)cc2-c2ccccc2S1(=O)=O 65315062 PXCMIQGBCRSQTB-UHFFFAOYSA-N 442.924 4.797 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccccn2)CC1 72345067 YYNLNICXQLJWOS-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB Cc1nc(CCn2ncc3ccccc32)cc(NCC2(c3cccc(F)c3)CCOCC2)n1 72373310 ZLCRXPLHXJPUIE-UHFFFAOYSA-N 445.542 4.677 0 40 IJAB Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3ccc(OCc4ccccc4F)cc3)C[C@H]21 72392533 GTPXZDJENDHUEV-WBWMCNGVSA-N 432.539 4.838 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1 96103476 LQKVWJBHJGACPK-QFIPXVFZSA-N 439.964 4.547 0 40 IJAB COC(=O)C[C@H](c1cccnc1)c1oc(CSc2ccc(C(C)C)cc2)cc(=O)c1O 96114915 RHWNVIGDLOYQQU-HXUWFJFHSA-N 439.533 4.851 0 40 IJAB biogenic COc1ccc(C)cc1NC(=O)C1CCN(c2cc(-n3ccc4ccccc43)ncn2)CC1 96124037 FAVLENTYEBOPBF-UHFFFAOYSA-N 441.535 4.593 0 40 IJAB CO[C@H]1CC[C@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccccn2)CC1 100152809 RWOSPIYHEPBYPN-SZPZYZBQSA-N 430.552 4.581 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1O 222578696 GSIBPCPCVMZKCW-UZCIPKQKSA-N 434.359 4.538 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2C)c1 222858591 QKDGWHISYUMIPR-UHFFFAOYSA-N 446.638 4.818 0 40 IJAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 222940156 ODMVGMVPNREICV-YADHBBJMSA-N 431.598 4.813 0 40 IJAB CCN(c1ccc2sc(C(=O)NC3CCCC3)cc2c1)S(=O)(=O)c1ccccc1 223393545 WJLGEZRCJUTTCB-UHFFFAOYSA-N 428.579 4.789 0 40 IJAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cccc(C)c1 224114470 QPFKTAKDFGVWIQ-UHFFFAOYSA-N 430.548 4.541 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC3CCCCCC3)c2)c1 224142048 GEQKLYVOQCGQEK-UHFFFAOYSA-N 428.598 4.910 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN1c2cc(C)cc(C)c2-c2ccccc2S1(=O)=O 224558448 MTEMKLRVTPBCPP-IBGZPJMESA-N 428.598 4.812 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1C 224559315 RGQWWZDJCZJFEQ-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(Cc3ccncc3)cc2)c1 225176095 GNJJARIHZHCGPR-BWAHOGKJSA-N 437.499 4.983 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 225348580 UIJDYUBEQRQADA-UXHICEINSA-N 442.625 4.569 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225424412 PHRXBDYXSXLKLJ-QFIPXVFZSA-N 447.044 4.949 0 40 IJAB CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)N3CCCC3)CC2)n1 257268841 MNLIKWHFIYKJCQ-KCZVDYSFSA-N 435.616 4.536 0 40 IJAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 257291931 QJGZCRMDIJRECU-QFIPXVFZSA-N 439.519 4.534 0 40 IJAB Cc1nc2c(n1C(C)C)CN(C(=O)c1ccco1)CC21CCN(Cc2ccccc2)CC1 306130153 IXQUMKMSRGNZMJ-UHFFFAOYSA-N 432.568 4.555 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2cccc(F)c2)cc1OCC 408559447 ZUZHMFRQHDNAFN-UHFFFAOYSA-N 443.256 4.870 0 40 IJAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c1 409174408 SIPIEEJPOODCMO-XDHOZWIPSA-N 436.851 4.792 0 40 IJAB COC(=O)c1ccc(-c2oc3cc4c(cc3c2-c2cc3c(cc2O)OCO3)OCO4)cc1 524731652 GCPFYADLYYHCAQ-UHFFFAOYSA-N 432.384 4.716 0 40 IJAB biogenic CC[C@H]1CN(C)c2ccccc2CN1Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 674871030 GAZWTMUQRGCHTN-FQEVSTJZSA-N 429.524 4.931 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)C(F)(F)F 800079 ZNQABLQXZXYSRN-SFHVURJKSA-N 442.478 4.968 0 40 IJAB CCCCCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 2429346 FQUNBZOXDMZXNE-UHFFFAOYSA-N 432.524 4.765 0 40 IJAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccccc1 2674965 OJEQABFKALYHPZ-QFIPXVFZSA-N 429.501 4.755 0 40 IJAB O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Br)c(C(F)(F)F)c1 3364310 SCFUXYGOTDGMAV-UHFFFAOYSA-N 449.654 4.880 0 40 IJAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n(C2CCCC2)c1C 7140193 QSKLWAGEBHSNSC-SFHVURJKSA-N 428.602 4.571 0 40 IJAB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 8396357 COELQJUAFBHYHE-LICLKQGHSA-N 447.896 4.682 0 40 IJAB Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccc(F)cc3c2=O)cc1 8603846 RPDHIKWHZOBAKC-UHFFFAOYSA-N 441.911 4.984 0 40 IJAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H]2c2cccs2)cc1 8718485 QNUKEQXFUIPILO-JPYJTQIMSA-N 434.517 4.908 0 40 IJAB CCc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(C)cc2)n1 8852865 FZSKXRGAKWMVOS-UHFFFAOYSA-N 425.579 4.926 0 40 IJAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)c1 9059501 ZVQDJIRONJMZRG-WOJBJXKFSA-N 444.457 4.824 0 40 IJAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccccc2)sc1C 9147055 AOHRQOBVTOBEHD-OAHLLOKOSA-N 436.566 4.522 0 40 IJAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)C2)cc1OC 9369707 MKMNLSPPVYSFJV-JOCHJYFZSA-N 436.533 4.552 0 40 IJAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCC)cc1OCC 9409236 QUWSNEPGDJGLSE-DEOSSOPVSA-N 435.524 4.925 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC[C@H]2c2cccs2)cc1 9712291 VERBLKBEWTYJPI-NRFANRHFSA-N 435.549 4.785 0 40 IJAB O=C(CCCS(=O)(=O)Cc1ccccc1)Nc1nc(-c2cc3ccccc3o2)cs1 10689643 TXITVWHUISJXBI-UHFFFAOYSA-N 440.546 4.890 0 40 IJAB COc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1 11309592 HFIWCJVTTZYBSU-UHFFFAOYSA-N 442.504 4.680 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccco3)c2NC(=O)c2ccncc2)cc1 12322734 DKPBHYPIIDLIQN-UHFFFAOYSA-N 449.532 4.535 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccc(C)c(C)c2)o1 12637190 GWNNETJGZSFQLW-NRFANRHFSA-N 438.553 4.503 0 40 IJAB C[C@H]1CCCC[C@@H]1NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1 12753168 AUFLJGZZEOHGNH-JSGCOSHPSA-N 433.624 4.641 0 40 IJAB Cc1cc(N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)nc(C(C)C)n1 12753481 OAYNSZBMXJAILA-UHFFFAOYSA-N 447.564 4.741 0 40 IJAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 12753926 BTIANDUTWODCHB-UHFFFAOYSA-N 443.503 4.545 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2Cc2ccccc2)c1 12768625 QJZUQIKIQZVNTF-QGZVFWFLSA-N 446.532 4.908 0 40 IJAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cccc(CN2CCCC2=O)c1 12777160 HUMKKZSQCOBWRX-UHFFFAOYSA-N 441.247 4.843 0 40 IJAB C[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccc(Cl)cc1 12781074 GQZMTLFQNCOAAN-CQSZACIVSA-N 428.989 4.839 0 40 IJAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1 13008451 BVISHDWEEJTNOE-YQQQUEKLSA-N 440.634 4.849 0 40 IJAB Cc1ccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 13681158 MOHWNWQQABRJLD-UHFFFAOYSA-N 446.619 4.521 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)c(C)c1 13981708 YTBTVAZERBTMQP-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N[C@@H]1CCSc2ccccc21 14250471 BXMRYYRVXKCKEN-DYVFJYSZSA-N 438.496 4.862 0 40 IJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 14396678 UXHVFMYKKMJROF-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CN(C)Cc1ccc(CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1 15140468 HNZKHGARBLYPER-UHFFFAOYSA-N 427.957 4.645 0 40 IJAB O=[N+]([O-])c1ccccc1-c1ccc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)o1 15147064 XZQYJADEFCVHNX-SRZZPIQSSA-N 425.857 4.938 0 40 IJAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)ccc12 16031456 WLDZSRQOVLZRCO-HXUWFJFHSA-N 431.529 4.899 0 40 IJAB biogenic COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c1 18204668 DMQDNVYWFDKCEO-GOSISDBHSA-N 446.547 4.587 0 40 IJAB COc1ccc(-c2ccc(C[C@]3(C(N)=O)CCCN(C(=O)c4ccc(C)s4)C3)cc2)cc1 19216886 OYHMLDVMISKJMS-AREMUKBSSA-N 448.588 4.683 0 40 IJAB Cc1cccc(-c2ccccc2C[C@]2(C(=O)NC(C)C)CCN(C(=O)c3ccccn3)C2)c1 19235509 QGLMKYRCUCFFFZ-MUUNZHRXSA-N 441.575 4.657 0 40 IJAB O=C1CC[C@]2(CCCN(C(=O)CCCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)N1 19376020 UUHUDVUQKDDYEH-FTJBHMTQSA-N 433.527 4.642 0 40 IJAB C[C@@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cccn1 19455212 BBOGXYASPLXUNY-LSDHHAIUSA-N 449.502 4.778 0 40 IJAB C[C@H]1C[C@@H]1C(=O)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)CC1 19462908 YHWVSXZLZFUDOG-KKSFZXQISA-N 431.515 4.783 0 40 IJAB Cc1cccc(CN2CCCC[C@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)c1 19764969 GPGUKNSUVUNMQS-DEOSSOPVSA-N 432.543 4.890 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22412652 WLYAWLOFXHJEEJ-SFHVURJKSA-N 434.989 4.504 0 40 IJAB O=C(CN1CCC[C@@H]1c1cccs1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 23259241 NFIWHKMMGHPAKP-LJQANCHMSA-N 440.590 4.951 0 40 IJAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608583 UPXDCJPSTZFILA-UHFFFAOYSA-N 449.016 4.645 0 40 IJAB CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccc(Cl)cc1 27529789 SGXZKDNGNLQSSU-ZCXUNETKSA-N 437.816 4.789 0 40 IJAB Cc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664030 MONZWAYMSBHZEG-LJQANCHMSA-N 443.952 4.738 0 40 IJAB O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@@H]1CS2)c1ccc(Cl)cc1 32597593 IDPAFACLHAHOLN-FZKQIMNGSA-N 429.950 4.692 0 40 IJAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccccc1Br 32909696 CFXFEFQIRZDJMT-UHFFFAOYSA-N 425.330 4.995 0 40 IJAB COc1ccc([C@H](CC(=O)Nc2ccccc2N2CCc3ccccc32)NC(C)=O)cc1 36392221 CWBRFTFKIODORX-QHCPKHFHSA-N 429.520 4.595 0 40 IJAB CC(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccs3)C2)cc1 36393656 KEHVETQBBOKBIE-OAQYLSRUSA-N 439.562 4.555 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3cc(-c4ccccc4)no3)c3cnn(C)c3n2)cc1 36613225 BSQWWXMEURWYOW-UHFFFAOYSA-N 425.448 4.551 0 40 IJAB CC(=O)Nc1ccc(F)c(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C(C)(C)C)c1 40132785 FVFXJOGLJKCSSK-UHFFFAOYSA-N 425.508 4.968 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)N(CC)c4ccccc4)nccn3n2)cc1 67290311 YBMVRAGPPRCSJJ-UHFFFAOYSA-N 432.549 4.940 0 40 IJAB CCOc1ccc(CN2CCC[C@@H](c3cccc(Nc4ncccc4C)n3)C2)cc1CO 72376108 XJWYLJJQOIVJBW-OAQYLSRUSA-N 432.568 4.799 0 40 IJAB Cc1cc(CN2CCCN(C(=O)c3cccs3)CC2)nc(-c2ccc(Cl)cc2)n1 84114672 KPXYYICQKBNENN-UHFFFAOYSA-N 426.973 4.515 0 40 IJAB COc1ccccc1C(=O)N1C[C@H]2Cc3c(c(-c4ccc(F)cc4)nn3CC3CC3)[C@H]2C1 96145647 UYWNAYGIXAWOQS-NQIIRXRSSA-N 431.511 4.520 0 40 IJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 216318508 HCRJHONMPXBMJN-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 222892169 BBKZCVKQUFQFLU-QGZVFWFLSA-N 448.966 4.807 0 40 IJAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)o1 222947260 MLGSPLWINYVFRO-VXKWHMMOSA-N 435.549 4.757 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223287459 NLZCSNGGIMALJO-YADHBBJMSA-N 441.000 4.838 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1 223844319 ATEDWIPLKJSLES-IAGOWNOFSA-N 432.368 4.788 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 223960751 XYARNOPRTDEEFV-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1 224183464 GZGOUDCGQOTSNA-VWLOTQADSA-N 436.596 4.857 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)cc1 224336175 XYWOKIIZJHEXFY-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 224562982 GHMOPTQWDPVVAE-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226009815 AGCZCNOTPGZSSY-HDICACEKSA-N 430.666 4.568 0 40 IJAB O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1CCOCc1ccccc1 247706040 DXKZNQKDLRKXJK-GWMMUDDPSA-N 437.539 4.942 0 40 IJAB Cc1cccc(Nc2cccc([C@@H]3CN(C(=O)c4[nH]c5ccc(F)cc5c4C)CCO3)n2)n1 257226134 FJGNDQRKDLACCS-NRFANRHFSA-N 445.498 4.671 0 40 IJAB Cc1ccc(Oc2ccccc2C(=O)NS(=O)(=O)c2cccc(Br)c2)cc1 257236708 HDISDXGAOMVJPJ-UHFFFAOYSA-N 446.322 4.669 0 40 IJAB CC(C(=O)N1CCOC[C@H](Cc2ccc3[nH]ncc3c2)C1)(c1ccccc1)c1ccccc1 257258251 KSZLGWDFKNTIJS-JOCHJYFZSA-N 439.559 4.587 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@H](Cc2ccnc3ccccc23)CC1 257294333 QTQVBORHCNXPQK-JOCHJYFZSA-N 443.591 4.552 0 40 IJAB O=C(N1C[C@H]2[C@@H](Oc3cccc(F)c3)CC[C@H]2C1)C1(Cc2ccc(F)cc2)CCOCC1 257302064 SBFRHLLBSHKUTP-IEXUWNMDSA-N 441.518 4.620 0 40 IJAB O=C(CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)Nc1ccc(F)cc1 408563263 UZWCXWRDMCKZBW-UHFFFAOYSA-N 437.254 4.673 0 40 IJAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc3ccccc23)c(Cl)c1 408616648 AMHIIIPHIOYLRJ-UHFFFAOYSA-N 446.956 4.589 0 40 IJAB CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409109697 JKZFFPOAKZOQBK-OAQYLSRUSA-N 437.492 4.550 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2cccnc2)c(C(=O)Nc2ccc(C)c(C)c2)c1C 409120561 UGUJZLMXCGFBPZ-UHFFFAOYSA-N 437.521 4.750 0 40 IJAB CC(=O)N1CC2=Nc3cccc4[nH]cc(c34)[C@@H](c3cccc(Oc4ncccn4)c3)C2=C1O 1547205958 CPVULLSOPVCSOT-OAQYLSRUSA-N 437.459 4.600 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)cc1O 682986 XORAVNKUNNPVJK-JTQLQIEISA-N 429.108 4.632 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 689289 LFZNAJRMIJIVNB-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(OC)c1 901786 XYSQFBDIFQGDDQ-UHFFFAOYSA-N 439.415 4.503 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Cl)ccc1Cl 917355 FHHUJHCISUYWCL-UHFFFAOYSA-N 428.322 4.503 0 40 IJAB CCOc1ccc(OCC)c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)c1 933073 AKCWHHDHLAZHOR-UHFFFAOYSA-N 429.567 4.708 0 40 IJAB COc1ccc(-c2cc3ccc(OCC(=O)OCc4ccccc4)cc3oc2=O)cc1OC 1317720 VHOFGAUMVYIYGH-UHFFFAOYSA-N 446.455 4.599 0 40 IJAB biogenic CCOC(=O)C1CCN(c2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCCC3)CC1 1341696 KMQHWNABKCONLA-UHFFFAOYSA-N 438.959 4.708 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccccc3Cl)cc12 3227924 YQRHPVPEIALUAX-UHFFFAOYSA-N 443.887 4.983 0 40 IJAB COc1ccc(/C=C(\NC(=O)c2ccc(OCC(C)C)cc2)C(=O)OCc2ccco2)cc1 8773077 GNPAOUDKHFILJJ-IWIPYMOSSA-N 449.503 4.837 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2OC)cc1 9076004 CGWUYFYKASKRHR-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccnc3)sc2c1 9123842 FFSHEFJVBQYYON-FQEVSTJZSA-N 425.469 4.856 0 40 IJAB COc1ccc2c(C)cc3nnc(S[C@@H](C)C(=O)N4CCCc5ccccc54)n3c2c1 9221249 ACSJIZFPSLICEZ-INIZCTEOSA-N 432.549 4.660 0 40 IJAB Cc1noc(C)c1COc1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1 9339132 JXGHJLXYGJPWOM-GBXCKJPGSA-N 433.508 4.616 0 40 IJAB CC(=O)Nc1cccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)c1 9547477 JZJPYXGJJODCHZ-UHFFFAOYSA-N 442.471 4.744 0 40 IJAB biogenic Cc1cc(C(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccco2)no1 9672105 OEGUBTZACUBUCB-UHFFFAOYSA-N 441.793 4.529 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2c(oc3ccccc32)c1=O 9751696 WGILBHODZSUNAC-UHFFFAOYSA-N 437.521 4.682 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 9754365 MPMCSYBELCEABJ-UHFFFAOYSA-N 436.961 4.554 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccco4)o3)[C@H](c3ccco3)C2)cc1 9792979 RRRHEBHXGKLNPI-KRWDZBQOSA-N 434.477 4.701 0 40 IJAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(CC)cc3c2=O)cc1 9855884 SXHHHWQAXGSLSZ-UHFFFAOYSA-N 438.527 4.996 0 40 IJAB COCCn1c(SCCS(=O)(=O)c2cc(Cl)ccc2Cl)nc2ccccc21 10621004 HEWMIWGSPWLPGA-UHFFFAOYSA-N 445.393 4.556 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2sc(-c3ccccc3Cl)nc2C)CC1 12324845 LAKQOGIVJDADJF-UHFFFAOYSA-N 427.957 4.743 0 40 IJAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)Nc2nccs2)cs1 12764803 ACBKPOJPXKYTSK-AATRIKPKSA-N 438.456 4.955 0 40 IJAB COc1ccccc1-c1noc(Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)n1 12909706 WGOUAEVAYCDDAN-UHFFFAOYSA-N 430.489 4.540 0 40 IJAB Cc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1F 12935768 PUOOOMZNPLOGCR-UHFFFAOYSA-N 431.558 4.573 0 40 IJAB COc1ccc2nc(N(Cc3ccccc3)C(=O)[C@H]3Cc4ccccc4C(=O)O3)sc2c1 13018502 VFJUBLXROFCOEY-OAQYLSRUSA-N 444.512 4.620 0 40 IJAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1c[nH]c2ccccc12 13121248 LETUGYZVGIQKRB-UHFFFAOYSA-N 437.956 4.977 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500255 OISSBSYTGZSADJ-JOCHJYFZSA-N 448.571 4.571 0 40 IJAB CCCCCc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O 13611323 LNAKWVOIMLUTBX-UHFFFAOYSA-N 430.596 4.723 0 40 IJAB C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)[C@@H]1C 14066769 APDHZTJOKCUNND-ICUOPCATSA-N 434.915 4.823 0 40 IJAB Cc1oc2cc(OCC(=O)NCc3ccccc3)ccc2c(=O)c1Oc1ccc(F)cc1 14184240 BIBPYOLUSNCXKX-UHFFFAOYSA-N 433.435 4.728 0 40 IJAB O=C(CSc1ccc2c(c1)OCCCO2)N1CCC[C@H](c2nc3ccccc3s2)C1 14238015 LAKSRQFTHFHBAC-INIZCTEOSA-N 440.590 4.956 0 40 IJAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16283093 RZQUCSTUCPZJKM-UHFFFAOYSA-N 447.727 4.545 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 16479558 RWRIOKZHOVUKMQ-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB COc1ccccc1CN1CCC[C@@H]([C@@H](NC(=O)c2ccccc2C)c2ccccn2)C1 19236843 GVFQLIZOLGYTFV-ATIYNZHBSA-N 429.564 4.782 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O 19633158 IUCMDHYTHFXKJJ-UHFFFAOYSA-N 441.270 4.812 0 40 IJAB O=C(Nc1nccs1)c1cc([C@@H]2CN(Cc3ccc(F)cc3)CCO2)nc2ccccc12 19759506 VAJNRIOUKGSBDU-QFIPXVFZSA-N 448.523 4.656 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(C)c(C)c2)S1(=O)=O 20063497 AJZVAKLILNZALB-UHFFFAOYSA-N 432.545 4.871 0 40 IJAB CCN1CCN([C@@H](c2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1 20193511 PMNWGMNJCRIDQV-QHCPKHFHSA-N 434.609 4.739 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22427826 UKDGNHBCLOMKSF-HSZRJFAPSA-N 436.577 4.766 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c(Cl)c1 22529053 KQWITHGONOYMTP-UHFFFAOYSA-N 449.919 4.576 0 40 IJAB CCOc1ccc2nc(NC(=O)c3ccccc3SCc3noc(C)n3)sc2c1 24834684 RERGBWKSTWGWSB-UHFFFAOYSA-N 426.523 4.931 0 40 IJAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCCC(c1ccccc1)c1ccccc1 28876041 VYLDSFQPXZXMJS-UHFFFAOYSA-N 430.592 4.657 0 40 IJAB C[C@@H](Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1 29072572 YFWIAJMQFDNAHP-QAPCUYQASA-N 442.972 4.897 0 40 IJAB COc1cccc(-c2nc(C(=O)OCc3cc(Cl)c4c(c3)OCCO4)cs2)c1OC 32753481 IMNNPSXADUWSMB-UHFFFAOYSA-N 447.896 4.609 0 40 IJAB O=c1c2ccccc2n2c(SCc3ccc(F)cc3)nnc2n1Cc1ccc(F)cc1 32985514 BLUOEULCPQFGLL-UHFFFAOYSA-N 434.471 4.663 0 40 IJAB Cc1ccc(OCc2nc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1 33326374 MTHQKORIPBWNOO-UHFFFAOYSA-N 441.984 4.575 0 40 IJAB CCN(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1cc(Cl)ccc1Cl 34718436 CWJTXLCYJYXJAB-UHFFFAOYSA-N 435.760 4.605 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 35290131 DUVHBFYVQDJYHE-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB CC(C)(C)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1 36264164 GYGUBRIRQSRNDN-AREMUKBSSA-N 435.568 4.687 0 40 IJAB CCOc1ccc(CCC2CCN(C(=O)[C@H]3CCCN3C(=O)c3cccs3)CC2)cc1 36392086 ONTLCKNYRORYFP-JOCHJYFZSA-N 440.609 4.623 0 40 IJAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(I)cc3)cc2)C1 38834856 TTYLXFMNISELGM-HNNXBMFYSA-N 434.321 4.775 0 40 IJAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)c(C)c1 39964039 HMTHBFWVYBFNPY-DEOSSOPVSA-N 438.531 4.812 0 40 IJAB COC(=O)CN(Cc1ccccc1)Cn1nc(Nc2ccc(C)c(C)c2)sc1=S 40158174 GWYGLRMUSDJAOV-UHFFFAOYSA-N 428.583 4.667 0 40 IJAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc4[nH]ccc4c3)c3ccccc3C(=O)N2C)cc1 40288220 PISFEASUNGHCOR-DNQXCXABSA-N 425.488 4.726 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCCC(=O)N2CCCCCC2)cc1 58157369 QGXRXFOOFXKUQD-UHFFFAOYSA-N 447.579 4.685 0 40 IJAB COc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)[C@H](C)C4)nc23)cc1 64392424 ZTBYFVIYDOPWAD-QGZVFWFLSA-N 446.576 4.684 0 40 IJAB Cc1nc(Nc2cccc([C@@H]3CCCN3C(=O)CCc3nnc(C(C)C)o3)n2)sc1C 72375887 PWYRVSOKHKDWAD-KRWDZBQOSA-N 440.573 4.701 0 40 IJAB C[C@@H](C(=O)N(c1nccs1)C1CCCCC1)N(C)Cc1ccc(Br)o1 97287195 FANBFBQVMSICPZ-ZDUSSCGKSA-N 426.380 4.685 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 108926597 IHZXNJLETJOVSD-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913746 XBSQTYHEGZTYJE-ZDGMZQSNSA-N 433.633 4.623 0 40 IJAB O=C(CSC(=S)N1CCc2ccccc2C1)Nc1ccc(OC(F)(F)F)cc1 215715775 KZYYQJUCXMDBEP-UHFFFAOYSA-N 426.485 4.600 0 40 IJAB CCc1ccc(OCC(=O)NCCSc2ccc(Cl)cc2)c(Br)c1 218859811 CRVPQBSOSHZPNE-UHFFFAOYSA-N 428.779 4.952 0 40 IJAB COC(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1C 218881317 RBRDDJCDKGUTAQ-UHFFFAOYSA-N 434.330 4.859 0 40 IJAB CC[C@@H](C(=O)NCc1cccc2ccccc12)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222885598 BAJNCWBPYNJJRS-QFIPXVFZSA-N 444.984 4.663 0 40 IJAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 222925216 RODPEEXAZDNUEX-NFBKMPQASA-N 438.568 4.689 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1 223835019 IBJPLNQCPKBQHT-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224076961 LHHWXYFTKYTBNV-NRFANRHFSA-N 426.626 4.726 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(=O)(=O)c1ccc(C)cc1 224456736 MWDYZKALKCISOK-UHFFFAOYSA-N 444.503 4.736 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)c1 224544007 WDVSNJGWBJXCEY-ZEQRLZLVSA-N 441.560 4.512 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 224702441 CRRSSHKYPHGUBF-LJQANCHMSA-N 442.987 4.893 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1 224860271 VRHBSUJAIMSPPE-FGZHOGPDSA-N 447.951 4.803 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 225197410 DNCNOTJZWOIYKF-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 225677024 FMEIDEYUUCVUTK-MRXNPFEDSA-N 436.980 4.761 0 40 IJAB O=C(Nc1cccc(Br)c1)c1snnc1-c1ccc(Br)cc1 225783526 JZCCCJAYCYKSFK-UHFFFAOYSA-N 439.132 4.982 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257252444 JUUAHCYIUJPFNU-LJQANCHMSA-N 448.954 4.983 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)NC[C@H]2CC[C@H](c3nn(C)cc3-c3cc(C)no3)CC2)cc1 257302415 SCWKSHDJASGUOO-VAMGGRTRSA-N 436.556 4.549 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Cl)cc1 408665889 MRQMROWOLPVOMC-UHFFFAOYSA-N 430.932 4.756 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O 409172559 KSTPNJUHDXRRPB-MHWRWJLKSA-N 445.338 4.741 0 40 IJAB O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1 575414553 BGABKZKAECWMMH-NRFANRHFSA-N 445.537 4.682 0 40 IJAB Cc1cc(F)cc2c(=O)c(C(=O)N3CCCC[C@@H]3c3ncc(-c4cccc(F)c4)[nH]3)c[nH]c12 576180516 DEZSJCIFEIQPKS-OAQYLSRUSA-N 448.473 4.872 0 40 IJAB C[C@]12CO[C@]3([C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)O)C[C@H]1CC[C@]23C 583929824 LPOKYXFDISXUIB-XSWDBQIWSA-N 447.531 4.574 0 40 IJAB CC(=O)N1CCCCC[C@H]1C1CCN(C(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)CC1 597042086 ZPEHSTWJDIZJQU-QYBDOPJKSA-N 435.612 4.936 0 40 IJAB Cc1oc2cc3oc(=O)c(CC(=O)NCCc4cn(C)c5ccccc45)c(C)c3cc2c1C 604404872 HMQFVNKKHZEDGV-UHFFFAOYSA-N 442.515 4.858 0 40 IJAB biogenic C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 642772107 IRSLBGKNPBBZSA-HSWBROFVSA-N 442.878 4.848 0 40 IJAB C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F)c1ccccc1 751841 BWEOYLVIUUWACN-QGZVFWFLSA-N 428.467 4.755 0 40 IJAB Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 883203 YGVKBKMCHVPOIX-UHFFFAOYSA-N 431.561 4.549 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccccc1O 1320629 KLCQCQHUHBDTSJ-HSZRJFAPSA-N 442.298 4.706 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(F)c(F)c1 2199772 JARSTBJXFORCAO-UHFFFAOYSA-N 446.504 4.581 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccccc3F)n(-c3ccccc3)nc(C)c2=O)cc1 2199943 JWRKQWKGJJDAKS-UHFFFAOYSA-N 429.451 4.608 0 40 IJAB Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1 2264545 SYRSAUYAJDTFQJ-UHFFFAOYSA-N 426.451 4.711 0 40 IJAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 2434481 RRMAHCRVMFZGGL-UHFFFAOYSA-N 427.382 4.988 0 40 IJAB O=C(NCc1ccccc1)C(=Cc1cccc(C(F)(F)F)c1)C(=O)NCc1ccccc1 3265798 HHIQBQFKOJMSLA-UHFFFAOYSA-N 438.449 4.722 0 40 IJAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2ccccc2F)cc1 3356724 SXINPLCAUIUFMN-UHFFFAOYSA-N 435.499 4.547 0 40 IJAB Cc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(CN2CCC(C)CC2)c2ccccc23)cc1C 3638938 UEZYBTFBHMCMEP-FNZWTVRRSA-N 449.620 4.661 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)o1 4313089 SNBPXMMMSKYCPX-KDOFPFPSSA-N 448.589 4.975 0 40 IJAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)cc1 8840976 PJXNHNDRZMBTRS-UHFFFAOYSA-N 430.570 4.602 0 40 IJAB COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc4ccccc4c3)c(C)c2oc1=O 9033678 FZJLVKMIBIIDIO-UHFFFAOYSA-N 430.456 4.540 0 40 IJAB biogenic CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1 9409123 VFEVQDXACMLVAQ-XMMPIXPASA-N 435.524 4.541 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)cc1OC 9499802 MCJWGSMENSDSTP-UHFFFAOYSA-N 449.536 4.563 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1ncnc2sccc12)c1ccccc1 9500743 FKUOSRHNHPEVQC-HNNXBMFYSA-N 448.573 4.913 0 40 IJAB Cc1cc(C(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)c(C)n1C1CC1 9963371 DWHJUXVNXUGAPC-UHFFFAOYSA-N 448.614 4.554 0 40 IJAB Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1C 10132107 BDDFZTOAHANYKT-UHFFFAOYSA-N 435.833 4.838 0 40 IJAB CCc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(C)cc1 10326600 CWAXMDHONCMUBS-SFHVURJKSA-N 434.561 4.950 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)CCc3cccnc3)cc2)on1 12088858 GTVXNIHBGHXESS-UHFFFAOYSA-N 441.535 4.874 0 40 IJAB CCOc1ccc(C(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)cc1OCC 12342270 LOXCMSBOZZAKHQ-UHFFFAOYSA-N 443.503 4.744 0 40 IJAB O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccccc1Br 12792817 GPXXVCGWIKFQDU-UHFFFAOYSA-N 429.293 4.825 0 40 IJAB Cc1ccc2c(C)c(CCC(=O)Nc3cccc(I)c3)c(=O)oc2c1 12800805 RFLYRMXSAYROMB-UHFFFAOYSA-N 447.272 4.586 0 40 IJAB O=c1[nH]c2c(cc1CNCCc1ccccc1)c(-c1cccc(F)c1)nn2-c1ccccc1 13564740 VJUMLNNAICQEJP-UHFFFAOYSA-N 438.506 4.852 0 40 IJAB CCc1ccccc1NC(=O)Cc1c(C)c2c(OC)cc3c(c2oc1=O)CCC(C)(C)O3 13732673 QUVBFGJRYZSLDE-UHFFFAOYSA-N 435.520 4.957 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)cc1 13870594 JVHHIUNODXEAGN-CQSZACIVSA-N 430.961 4.902 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccccc3Cl)cc2)cc1 15650110 RIPPXEQXFPWGDN-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB O=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1nnc(S)n1-c1ccccc1 16755376 URHZINVSMNFWJS-UHFFFAOYSA-N 442.544 4.718 0 40 IJAB CCOc1ccc(-n2c(S[C@@H](CC)C(=O)OC)nnc2-c2c[nH]c3ccccc23)cc1 17268606 YAHBORHFHSIMFH-FQEVSTJZSA-N 436.537 4.858 0 40 IJAB Cc1nc2ccc(C(=O)OCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)cc2nc1C 19298427 YBTAMHCAQPQGMG-DEOSSOPVSA-N 439.515 4.504 0 40 IJAB Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19578704 RDPQDVBJAFWYOL-CQSZACIVSA-N 449.502 4.513 0 40 IJAB COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@@H]4C)c3C)C2)cc(OC)c1OC 19634138 GYNIGXQVEMIMCO-OHNRDTAOSA-N 441.524 4.607 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc(C)c4)cc3n2)cc1 19638645 RSJYMGHLMFMVDB-UHFFFAOYSA-N 443.551 4.901 0 40 IJAB Cc1nc2sccn2c1CN1CC[C@@H](c2cc(COc3cccc(Cl)c3)[nH]n2)C1 19704363 NGWGAQKSIINYJP-OAHLLOKOSA-N 427.961 4.649 0 40 IJAB COc1cccc(-c2cccc(CN3CCCC[C@H]3c3ncc(C(=O)N(C)C)c(C)n3)c2)c1 19765574 MEXCTLFVTPLPGA-VWLOTQADSA-N 444.579 4.890 0 40 IJAB COc1ccc(CNC(=O)c2cnc(C)nc2[C@@H]2CCCCN2Cc2cccc(F)c2)cc1 19767069 UPDUXLAVXJGGGR-DEOSSOPVSA-N 448.542 4.590 0 40 IJAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)cc1F 21643929 SJWURTBBXSKJED-LJQANCHMSA-N 438.528 4.511 0 40 IJAB CCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccccc1 27020115 OXUHMIQXZKIIGY-FCQUAONHSA-N 427.595 4.644 0 40 IJAB OCCOc1ccc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c(Br)c1 28795748 CIDXMHNPZNMHCF-OAQYLSRUSA-N 436.309 4.809 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(C)cc1Cl 32127156 LZEVAWLLBYBFDY-UHFFFAOYSA-N 443.912 4.629 0 40 IJAB CN(c1ccc(NC(=O)NC2CCN(C(=O)c3ccoc3)CC2)cc1F)C1CCCCC1 40145373 DDCXIZHWVIDWFZ-UHFFFAOYSA-N 442.535 4.614 0 40 IJAB O=C(NCc1ccc(-n2cccn2)nc1)c1ccc(/C=C/c2ccc3ccccc3n2)cc1 40156709 CAZSXZCGCQBDRG-MDWZMJQESA-N 431.499 4.916 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)cc1 54363522 OMPSGZYPKHJXAW-UHFFFAOYSA-N 425.131 4.955 0 40 IJAB CC(C)(C)OC(=O)N[C@H]1CCc2nc(-c3cccnc3)nc(Nc3ccc(F)cc3)c2C1 57774949 WYCKJQMQTCCGGH-SFHVURJKSA-N 435.503 4.803 0 40 IJAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N(Cc2ccccc2)c2ccncc2)CC1 58114717 VVZLPFFZZGLMMY-UHFFFAOYSA-N 433.939 4.821 0 40 IJAB CCCn1c(SCc2cc(C=O)ccc2OC)nc2ccc(Br)cc2c1=O 58986892 NMHBSUZCNWVULU-UHFFFAOYSA-N 447.354 4.682 0 40 IJAB Cc1ccc(Cn2cc(S(=O)(=O)c3cccc(C)c3)c(=O)c3cc(F)c(F)cc32)cc1 67340576 VPRBCXATZOPJQF-UHFFFAOYSA-N 439.483 4.778 0 40 IJAB CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(N[C@@H](C)c3ccccc3)c(Cl)c2)cc1 72038822 SSHJFKVIQIOTBS-HNNXBMFYSA-N 443.956 4.674 0 40 IJAB CN1CCC(C(=O)N2CCC(c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)CC2)CC1 72350409 ROBYDMAKKHATGI-UHFFFAOYSA-N 445.529 4.739 0 40 IJAB COC(=O)N1CCc2ccc(Br)cc2[C@H]1C(=O)Nc1c(C)cc(C)cc1C 77200085 BVNHFTWSJUVPKS-IBGZPJMESA-N 431.330 4.679 0 40 IJAB O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1 95455861 OOECSKZFFVGRPU-JTHBVZDNSA-N 447.535 4.714 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c(F)c1 96315921 DLMQVVALRSWQEM-QHCPKHFHSA-N 435.547 4.788 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1ccc(F)c(Cl)c1 113626526 HRUOCXQRIUZTNZ-IRXDYDNUSA-N 444.915 4.666 0 40 IJAB Cc1cc(C(=O)NCc2ccc(OC(C)C)cc2)ccc1NS(=O)(=O)c1ccccc1 216262482 WKQFFBCLPLXFMC-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 216471510 QMSUTCIAHYTZIZ-JOCHJYFZSA-N 438.549 4.900 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 220583816 ZCIGGDLZQARGLC-GOTSBHOMSA-N 430.614 4.732 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 222501379 QAUWUTRVDGONEP-QFIPXVFZSA-N 430.589 4.699 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc2ccccc12 222718032 KTXJFRAKOXBEFP-HNNXBMFYSA-N 445.346 4.689 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(F)cc1 222721330 BUUTXLALUHROHY-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(Cl)ccc2C)o1 223030690 FBFDXVZWAJEBPS-NHCUHLMSSA-N 427.957 4.922 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223108378 IZEHDJKHLBGDGU-IBGZPJMESA-N 439.408 4.780 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 223280241 APRMJKSPTKXINM-QGZVFWFLSA-N 434.552 4.532 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 223870598 CBBIIWNMRPBKFA-LBPRGKRZSA-N 443.824 4.745 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 224393480 NASKTGHTXUHELY-DEOSSOPVSA-N 440.559 4.851 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c1 224722767 HZNQHAYHQLNMSE-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225205607 DELISPHJXZGADN-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)sc2c1CCCC2 225287750 LOMHCNBRUPQQBZ-UHFFFAOYSA-N 437.565 4.918 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)C1 248277551 ZHHHEPRIIZUPBS-YPCDYVTLSA-N 436.621 4.749 0 40 IJAB O[C@@H](COCC[C@@H]1C[C@H]2CC[C@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 252506869 XGYSHEBVTIRMJH-DXXRHUJXSA-N 448.651 4.597 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccccc1F 257265579 LZGLTRMDKCVYIZ-NRFANRHFSA-N 432.543 4.793 0 40 IJAB Cn1nc([C@H]2CN(C(=O)CCC3CCCC3)CCO2)cc1CCOc1ccc(Cl)cc1 257289830 QAJJHXGXKJSJNU-HSZRJFAPSA-N 445.991 4.565 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3oc(C)nc3C)CC2)on1 257297713 RIOGXLHTZKSBHG-IYARVYRRSA-N 437.544 4.872 0 40 IJAB CC1(C(=O)N2CCC[C@H](Cc3ccnc4ccccc34)CC2)CCN(c2ncccn2)CC1 257324574 WPHVJYUYLCOAKD-NRFANRHFSA-N 443.595 4.503 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 408638066 BTCHNRZXCVXECZ-KRWDZBQOSA-N 428.916 4.597 0 40 IJAB CCCCCC1=NN(C(=O)COc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1 408951806 JDIXBRSJWPHHTO-INIZCTEOSA-N 427.250 4.792 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)cc1 409168280 MDMFWABOJLYAHR-UHFFFAOYSA-N 427.526 4.902 0 40 IJAB COc1cccc(C(=O)CN2C(=O)CN=C(c3ccc(C)cc3)c3c2sc(C)c3C)c1 930320 MXHDFKPQSSLGPS-UHFFFAOYSA-N 432.545 4.749 0 40 IJAB O=C(CSc1nc(-c2ccccc2)cn1-c1ccccc1)NC(=O)Nc1ccccc1 1036463 LCQKWMLVLDGLAW-UHFFFAOYSA-N 428.517 4.980 0 40 IJAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)SC3 1296533 ZTVWMKIIKPIBBX-UHFFFAOYSA-N 446.619 4.589 0 40 IJAB COc1cc2cc(CN(Cc3ccccc3)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC 1335708 DOUNMOGTZQUKGR-UHFFFAOYSA-N 443.503 4.780 0 40 IJAB Cc1cc(C(=O)CSc2nnc(C(F)(F)F)n2C)c(C)n1CCc1ccc(F)cc1 3347143 BSVGVYTVEXKRDA-UHFFFAOYSA-N 440.466 4.609 0 40 IJAB Cc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3ccc(Br)cc3)C2)cc1 3865001 WAEJPRMGOIJFBQ-IBGZPJMESA-N 429.314 4.690 0 40 IJAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccccc1Cl 8985323 QEMWTHUVBDINAA-BKUYFWCQSA-N 448.931 4.698 0 40 IJAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nnc(C4CC4)s3)[C@H]2c2cccs2)cc1 9125630 NBLUEIZKDZHCFX-LPHOPBHVSA-N 438.578 4.908 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@@H](c2ccco2)N2CCCC2)o1 9244638 VVMBKVPBXHLQKU-NRFANRHFSA-N 430.508 4.601 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 9403482 MNCIRVLWUXAGPU-XMMPIXPASA-N 443.503 4.541 0 40 IJAB COc1cc(C=O)ccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9403496 NUDIYLSEKYAAEJ-LJQANCHMSA-N 438.867 4.511 0 40 IJAB COCCCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(Cl)cc1 9507604 AMPWWVKCUSEUCE-UHFFFAOYSA-N 430.961 4.674 0 40 IJAB Cc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccccc1 9507737 AXVZDDQXGKIFQS-UHFFFAOYSA-N 426.851 4.979 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCc3ccccc32)cc1OC 9516150 LOYQRLPLIWGIEX-UHFFFAOYSA-N 439.515 4.819 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)c1 9549733 DWLJDMIGEUAMNZ-NRFANRHFSA-N 439.562 4.514 0 40 IJAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 9665727 KUVYILATBBFFSN-UHFFFAOYSA-N 448.850 4.791 0 40 IJAB COc1ccc(C)cc1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 9665991 ROOVKGBJCVITSP-UHFFFAOYSA-N 435.505 4.508 0 40 IJAB Cc1cc(C)cc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 9708835 UKTJDCMAPRYKHF-UHFFFAOYSA-N 444.461 4.831 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4c(F)cccc4F)cc32)cc1 9738537 FFGYCOWEIZCZDS-UHFFFAOYSA-N 442.487 4.667 0 40 IJAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 9934268 YTRRCIDMLJRNMH-HSZRJFAPSA-N 445.494 4.754 0 40 IJAB Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)oc2c1 10003757 IBUIUOAJCJOCMK-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB O=C(CSc1nnc(NCCc2ccccc2)s1)Nc1nc2ccc(F)cc2s1 10776692 HJQHVCHXVIHTFV-UHFFFAOYSA-N 445.570 4.672 0 40 IJAB CCn1nnc2cc(C(=O)O[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)ccc21 10853784 PHZZJQUOAOMCSS-HSZRJFAPSA-N 428.492 4.605 0 40 IJAB COc1ccc([C@@H]2NC(=S)N(c3ccc(C)cc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1 11553616 KLWASFAWVRQXAB-QFIPXVFZSA-N 448.548 4.649 0 40 IJAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)N1Cc1ccccc1 11691737 FLZQMQNJFHDFPB-FKBYEOEOSA-N 436.870 4.526 0 40 IJAB Cc1nc(C(=O)NC[C@H](C)c2nc3ccccc3n2C(F)F)nn1-c1ccc(Cl)cc1 12507290 COCTZYBLOHEUAQ-LBPRGKRZSA-N 444.873 4.507 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 12767122 PVYYQFBDNIBOEX-OAQYLSRUSA-N 426.582 4.753 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 12874966 JNAHIUPTSZYBFQ-OAQYLSRUSA-N 438.553 4.531 0 40 IJAB CCCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1OCC 12893860 NHAYHZJPSBIHDP-UHFFFAOYSA-N 434.418 4.726 0 40 IJAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H](Sc1ccccc1)c1ccccc1 12938487 LWCFMZYLQNGGPO-QHCPKHFHSA-N 429.545 4.805 0 40 IJAB COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2-c2nc3ccccc3s2)c1 13007356 PRLPCWZUZHBBLB-UHFFFAOYSA-N 431.517 4.683 0 40 IJAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13025754 RDAPSDKFIUNVKL-QHCPKHFHSA-N 436.483 4.874 0 40 IJAB O=S(=O)(NCCCc1nc2cc3ccccc3cc2[nH]1)c1ccc(C(F)(F)F)cc1 13084555 XBSBWRXFAGINMU-UHFFFAOYSA-N 433.455 4.646 0 40 IJAB Cn1/c(=N/P(/N=c2/sc3ccccc3n2C)c2ccccc2)sc2ccccc21 13114527 ORNOPSJRBWPUHW-MMUCEYJRSA-N 434.530 4.932 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712046 YPXGOOBGESNAES-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)cc1 13870595 JVHHIUNODXEAGN-AWEZNQCLSA-N 430.961 4.902 0 40 IJAB COc1ccc(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 14068655 BMVSGEGCUIHYAW-UHFFFAOYSA-N 427.547 4.853 0 40 IJAB CCCCOC(=O)c1ccc(OC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 14183593 XTZQZPWTQSAKQG-UHFFFAOYSA-N 443.927 4.755 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 15439703 CJHQHTBJLQRWQP-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 15565763 YJJVNEJBQJOTJH-PXDATVDWSA-N 443.547 4.726 0 40 IJAB CCc1nnc2sc(-c3ccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)cc3)nn12 16162671 RFYTUZYBSMZOBF-UHFFFAOYSA-N 441.944 4.703 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(NC(C)=O)cc2)c1 17302473 NVZJHLVTJHBJHK-UHFFFAOYSA-N 440.503 4.818 0 40 IJAB Cc1cc2c(cc1C)[C@H](O)CC1(CCN(C[C@H](O)c3c(C)[nH]c4ccc(F)cc34)CC1)O2 19125102 IGEDSXKEPFPCRT-PKTZIBPZSA-N 438.543 4.616 0 40 IJAB COC[C@H](C)N(Cc1cccc(C)c1)C(=O)c1cc(-c2ccncc2)c2cnccc2n1 19234904 LTFCAMMIMLVXMP-IBGZPJMESA-N 426.520 4.678 0 40 IJAB CCOc1ccccc1C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)NC)C1 19520018 JCAQNRJWJYTFGF-AREMUKBSSA-N 448.588 4.635 0 40 IJAB COc1ccc(CNC(=O)c2cc([C@H]3CCCN(Cc4ccccc4Cl)C3)no2)cc1 19555842 YVTDLRGLGRCYQL-IBGZPJMESA-N 439.943 4.646 0 40 IJAB COc1ccc(F)cc1-c1ccccc1CC1(C(=O)NCc2cccnc2)CCOCC1 19561809 NQPURZCCGOVCQF-UHFFFAOYSA-N 434.511 4.552 0 40 IJAB Cn1cc(CN2CCC[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c2cc(F)ccc21 19689287 KXLFUVBSTWAQJE-OAQYLSRUSA-N 442.538 4.858 0 40 IJAB Cc1c(CN2CCO[C@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)oc2ccccc12 19703216 RQMXFCHLNOWZNR-FQEVSTJZSA-N 435.549 4.626 0 40 IJAB O=C(c1nccc2ccccc12)N1CC[C@H](c2cc(COc3ccccc3Cl)[nH]n2)C1 19704530 KAEGPTDGJGESSA-KRWDZBQOSA-N 432.911 4.820 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccccn2)nc2c1CCCN2Cc1cccc(F)c1 19706787 XSZRWKCRLLYCGM-HSZRJFAPSA-N 445.542 4.639 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccccc1OCC 19818212 JNHLJVVLTQCQGJ-GOTSBHOMSA-N 449.551 4.596 0 40 IJAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1=O 20213508 QSVKEBOWBBKWLO-OAHLLOKOSA-N 426.929 4.527 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c1C 20458010 ADUZHLYXHMIHLT-UHFFFAOYSA-N 446.931 4.827 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(CC)cc2)n2c1nc1ccccc12 20675680 VXHMBSRURXCDSI-GOTSBHOMSA-N 433.552 4.904 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(Cl)c2)C12CCCCC2 20737564 SEGPKXIZWUQBQH-OAQYLSRUSA-N 426.944 4.867 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1C 22308621 WVTXVFKMTUUAJF-IBGZPJMESA-N 440.540 4.515 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23763485 ZPZCOOYQHLVFEW-OAHLLOKOSA-N 440.897 4.607 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 24974640 KKXPEMKFKWYIIZ-KRWDZBQOSA-N 448.013 4.637 0 40 IJAB COc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1OC 27740054 KHSYUNXLLWVYLG-UHFFFAOYSA-N 427.526 4.537 0 40 IJAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(C)cc2)cc1OC 28534695 HAFAPCWMSOVYKN-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB CC(=O)c1cccc(NC(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1 32609985 JQJFSMAOYKAGAR-UHFFFAOYSA-N 431.265 4.680 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)cc1 32817113 NKWNDPMCABBUPT-UHFFFAOYSA-N 429.542 4.871 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)nc3ccccc32)cc1 32941839 FTNHMDHDNGDLRC-UHFFFAOYSA-N 432.501 4.780 0 40 IJAB O=C(CCc1nc(CSc2nc3ccccc3[nH]2)no1)Nc1ccc2ccccc2c1 33087420 KTZGRXBDMBXXHV-UHFFFAOYSA-N 429.505 4.963 0 40 IJAB CCc1ccc(CNC(=O)C2CCN(c3cc(Oc4ccc(CC)cc4)ncn3)CC2)cc1 33311979 DDDSEBAWUNOUTB-UHFFFAOYSA-N 444.579 4.927 0 40 IJAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(N[C@H](C)c3ccccc3)cc2)c1 40158551 ZRPPDRCUKJZDPI-GOSISDBHSA-N 437.565 4.799 0 40 IJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 44900003 IOJQXAHTULYWHX-UZLBHIALSA-N 432.973 4.758 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1F 57425452 SSXFFMTZEFAHFM-UHFFFAOYSA-N 439.537 4.685 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)C(=O)NCC1(c2ccc(Cl)cc2Cl)CCOCC1 58393458 NGARSAKRCGKPDF-UHFFFAOYSA-N 445.346 4.830 0 40 IJAB O=C(N[C@@H]1CCSc2c(F)cccc21)c1cccc(NS(=O)(=O)c2cccs2)c1 59290102 JEWGRYIAMHWDSY-QGZVFWFLSA-N 448.566 4.655 0 40 IJAB CN(C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)c1ccccc1 67207319 GEAVUSFQCNBMPL-UHFFFAOYSA-N 437.297 4.631 0 40 IJAB CCOc1ccccc1OC1CCN(C(=O)c2cc(C)cc(Br)c2O)CC1 89272123 ZKOSDINYQCOMSI-UHFFFAOYSA-N 434.330 4.545 0 40 IJAB O=C(C1[C@@H]2CCCC[C@@H]12)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1 100744773 FBZQONYDJDDHPN-QZTJIDSGSA-N 443.526 4.742 0 40 IJAB Cc1ccc(NC(=O)[C@H]2C(=O)N(Cc3ccccc3)[C@]3(C)C[C@@H]2c2ccccc2O3)cc1 100835440 JKISLDIHZYPIGE-SHQBLQIYSA-N 426.516 4.875 0 40 IJAB COC(=O)[C@@H](NC(=O)NC12C[C@H]3C[C@H](C1)CC(c1ccc(C)cc1)(C3)C2)c1ccccc1 100970202 LOFRWOSPRKIQQQ-NDOUSJGKSA-N 432.564 4.799 0 40 IJAB CCOc1ccc(N/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)cc1 102256335 COYUGWZPYRGDNJ-LFVJCYFKSA-N 428.488 4.730 0 40 IJAB O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 103100280 YXSWDKBKANUSDC-LAVAIGHBSA-N 440.927 4.980 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 108897450 YXQMNNQGQZIRQX-ABXWHYIOSA-N 447.000 4.624 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(SC)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220703175 XYEVGCCMYJOFJS-KRWDZBQOSA-N 447.409 4.899 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220742541 QSKQHHBAZCCLQN-LEWJYISDSA-N 437.005 4.769 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 222564388 XNHKHHYVVLUSMT-XUZZJYLKSA-N 440.653 4.993 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 222900478 MEGBZBXBSLNTHL-OAQYLSRUSA-N 433.017 4.807 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223052309 JDQGYSMXQJCODH-DVECYGJZSA-N 442.625 4.604 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 223096386 BUVJMXLJUQUZNI-GOSISDBHSA-N 447.044 4.948 0 40 IJAB CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223419902 MYRHVTJKTNNATK-HSZRJFAPSA-N 445.003 4.997 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223684732 KKXPRSBGTMHIIV-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(Cl)cccc1Cl 223770165 OIIQXFFXDIXENB-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1C1CC1 224005341 JFEYOPFAUSBICB-PKTZIBPZSA-N 432.549 4.741 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 224315265 ASOYLLALSFZINB-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224562412 DEJNJRUYSRRBHF-HXUWFJFHSA-N 446.475 4.562 0 40 IJAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc(C)cc2)S(C)(=O)=O)cc1 224645232 KKOOEPYKXOIHKZ-FQEVSTJZSA-N 430.614 4.907 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1F 224809862 HAUAEUUGSRLTMN-INIZCTEOSA-N 436.980 4.656 0 40 IJAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3cc(C)ccc3C(C)C)n2)cc1 225005758 NRMUPSAGDXJOAJ-GOSISDBHSA-N 437.540 4.993 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 225157562 JIILMGMJMZGZBZ-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(C)c1 225352226 JIAFTLXQHDEZDC-VWLOTQADSA-N 436.596 4.802 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 225548331 ODNCCGTWVPNJTE-VWLOTQADSA-N 446.616 4.782 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccccc1 225573171 YJONKVBQRNZCKG-VWLOTQADSA-N 446.616 4.863 0 40 IJAB Cc1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)ccc1Br 225706145 CVHXTDKITSEJPK-UHFFFAOYSA-N 441.372 4.516 0 40 IJAB Cc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C(C)C)CC(C)(C)O2 225717135 MBDMHXQJQFULSE-KRWDZBQOSA-N 446.594 4.533 0 40 IJAB Cc1ccc(F)cc1NC(=O)[C@H](C)N1CCC(c2cccc(Nc3ccccn3)n2)CC1 257228071 FSDVUTNRMOXAMO-SFHVURJKSA-N 433.531 4.874 0 40 IJAB CCN1CCN(Cc2c[nH]c3ccccc23)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 257275712 NQPBQOQYZHDJOF-HSZRJFAPSA-N 438.575 4.753 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)c(C)c2)cc1 408583655 JFCLCDFEMCTJIJ-UHFFFAOYSA-N 444.597 4.712 0 40 IJAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 409057483 PDQDHFHNUAEUGH-VUUXHMSQSA-N 429.903 4.919 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc(C)c(C)c3c2=O)cc1C 409208869 DUFWLHIOCFSQDW-UHFFFAOYSA-N 441.622 4.785 0 40 IJAB CC(=O)N(CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 779470 NEEMVQPGLUOCMI-HSZRJFAPSA-N 445.515 4.909 0 40 IJAB biogenic CN(c1ccc(C(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1ccccc1 835460 QDNSXDSZVBXHEK-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NC4CCCC4)n12)CC[C@@H](C)C3 1376543 MXTZYCQOMAHNNY-CYBMUJFWSA-N 443.642 4.738 0 40 IJAB O=S(=O)(c1ccc(-c2cn3ccccc3n2)cc1)N1CCC(Cc2ccccc2)CC1 1480110 GFJNGDVCARWAOH-UHFFFAOYSA-N 431.561 4.645 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2Cc1cccc(OC)c1 2690309 XBTGOEBHWLJDKG-UHFFFAOYSA-N 431.463 4.827 0 40 IJAB O=C(CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1)NC1CCCCC1 2948911 KQFZPJHGJUYCQY-UHFFFAOYSA-N 436.537 4.643 0 40 IJAB CCCCC1CCC(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)CC1 4671406 XZCITKUFCNLBIO-CNBHCMJISA-N 426.022 4.852 0 40 IJAB Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1 8635880 UQYRDJHBBLEXLQ-BWAGFHJFSA-N 434.515 4.653 0 40 IJAB biogenic,in-vitro O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@H](c3ccccc3)[C@@H]12 8735694 WZXSHYSANSVRRC-QLFBSQMISA-N 446.347 4.713 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(S[C@H](C(=O)NC3CC3)c3ccccc3)[nH]c(=O)c12 8753538 MWRSOGFECPCTJZ-DJJJIMSYSA-N 441.622 4.994 0 40 IJAB CC(C)CN1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8952248 HFXWURVDXUAUAM-BVZFJXPGSA-N 435.955 4.509 0 40 IJAB biogenic CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Br)o3)cc21 8959784 LNKHJGASOMSTBD-UHFFFAOYSA-N 435.318 4.702 0 40 IJAB CCCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O 9049658 HWODFIUMTSQMLM-ZDUSSCGKSA-N 433.936 4.569 0 40 IJAB CCOc1ccccc1CCCNC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9062762 WZQDJECXNACSOS-UHFFFAOYSA-N 432.967 4.839 0 40 IJAB CCN(CC(=O)NCc1cccs1)C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 9125185 DFSLUWMEPGESKD-UHFFFAOYSA-N 447.535 4.881 0 40 IJAB COC(=O)c1ccc(CSc2nnc(COc3ccccc3F)n2-c2ccccc2)o1 9127215 YMDCXGIAVPYMIC-UHFFFAOYSA-N 439.468 4.657 0 40 IJAB Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)o2)cc1 9199096 MMJIJEDGISJCRC-UHFFFAOYSA-N 432.343 4.771 0 40 IJAB C[C@@H]1CCN(C(=O)CSc2nncn2-c2cccc(Cl)c2)c2ccccc2S1 9339315 AWEIOZGCRBNIKY-CQSZACIVSA-N 430.986 4.930 0 40 IJAB CCc1ccc2oc(C(=O)N(Cc3sccc3C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 9431306 CTQKKGPNMXJVBF-QGZVFWFLSA-N 431.579 4.503 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N(C)Cc3sccc3C)nc2n1 9670177 BZGSLOGPAIAGJP-UHFFFAOYSA-N 437.594 4.676 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCC(c5ccccc5)=N4)o3)cc2C1 9724288 OCJOHDQISIDKGZ-CQSZACIVSA-N 438.578 4.652 0 40 IJAB CC(C)CNc1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)s1 9789260 JHYNCGAZONORBA-UHFFFAOYSA-N 434.587 4.768 0 40 IJAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1C1CCCC1)Nc1cccc(F)c1 9934300 MXBNDGDGXWVRDD-LJQANCHMSA-N 429.879 4.588 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128628 NCEBPAGYLTXYSH-HXUWFJFHSA-N 449.359 4.522 0 40 IJAB Cc1ccc(N2CN=C(c3ccccc3)N=C2SCC(=O)NCc2ccccc2)cc1 12249919 PQVGAMWKYSOSDC-UHFFFAOYSA-N 428.561 4.625 0 40 IJAB Cc1cc(C)c2cc(CN(CCCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 12704921 KFCGJULIWURWKR-UHFFFAOYSA-N 440.975 4.784 0 40 IJAB CCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 12882514 IWJBZVPSPBZTQX-UHFFFAOYSA-N 440.590 4.552 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(C)c2)cc1 13125983 DHQRTSDUKZHZAY-XMMPIXPASA-N 428.488 4.538 0 40 IJAB Clc1ccc(SCc2nnc3sc(-c4cncc(Br)c4)nn23)cc1 13691354 WQWOMJQYZNQIAG-UHFFFAOYSA-N 438.763 4.956 0 40 IJAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)Oc1ccccc1Cl 13870947 AMCVBRNLGLCMHM-INIZCTEOSA-N 444.988 4.542 0 40 IJAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)Nc1sc2c(c1C(=O)O)CCCC2 14119229 DEOHMZMBNZMTPI-HNNXBMFYSA-N 441.578 4.710 0 40 IJAB O=C(c1ccc(O)cc1)C1CCN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)CC1 14185441 CALWICBLUFOPLY-UHFFFAOYSA-N 449.528 4.627 0 40 IJAB COc1ccc(-c2cc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)ccc2OC)cc1 14228867 KCWWNDHEKDNSEB-UHFFFAOYSA-N 438.911 4.783 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccc(Cl)c1 14273580 JSQJBZAIGSTBKU-UHFFFAOYSA-N 444.318 4.801 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1OC 15589019 KXNCVNMGKMYDPL-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB O=C(/C=C/c1cccc(Br)c1)Nc1cc2c(cc1Br)OCCO2 16009093 WKFDLFAWBSHBBM-SNAWJCMRSA-N 439.103 4.635 0 40 IJAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 16741496 MYWOCFOWVDBXGK-FQEVSTJZSA-N 448.500 4.639 0 40 IJAB CCC(=O)N1N=C(c2ccccc2)Sc2c1nc(-c1ccc(OC)cc1)n2C(=O)CC 16777999 HNZFIKGBHBCOQR-UHFFFAOYSA-N 434.521 4.819 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 18247216 AHBMUDLOQLFHKT-ZNZDAUKMSA-N 442.309 4.594 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19373203 ZQGOTYNXCCPQQR-FGZHOGPDSA-N 429.524 4.515 0 40 IJAB CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccc(C)n2)C1 19526195 AACDWZUCHWRQSI-NDEPHWFRSA-N 442.607 4.755 0 40 IJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20042204 KKVQRUNXYIRCDV-OAQYLSRUSA-N 446.475 4.562 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)cc1 20634854 XJPVRFGSWUPTQE-KRWDZBQOSA-N 425.492 4.702 0 40 IJAB COc1cc([C@@H]2SCC(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccc(Cl)cc1 20898883 WQMMJTPPTOZHPM-FQEVSTJZSA-N 429.929 4.734 0 40 IJAB Cc1sc2nc(CN3CCOCC3)nc(Oc3cccc(Br)c3)c2c1C 21486408 QDAVDCPSLLTUSB-UHFFFAOYSA-N 434.359 4.695 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 22308227 OSMXAVJKKWZQIT-LJQANCHMSA-N 440.540 4.515 0 40 IJAB O=C(Nc1ccccc1-c1nc(COc2ccccc2)no1)c1ccc(Br)o1 22461494 HVSQLTSQTUTHAN-UHFFFAOYSA-N 440.253 4.923 0 40 IJAB Cc1nc2sc([C@@H](c3ccccc3F)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 22626383 JEHDZMUJCJZAOW-OAQYLSRUSA-N 436.556 4.988 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)n1Cc1ccccc1 24721573 NOPRTAQFOQFUON-UHFFFAOYSA-N 430.504 4.541 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1csc(-c2ccco2)n1 27072541 COYRBNVFDDHVJU-UHFFFAOYSA-N 438.336 4.740 0 40 IJAB c1ccc(Cc2nc(CSc3nc(CN4CCOCC4)nc4ccccc34)cs2)cc1 31654774 UHKAHBACRJHEPC-UHFFFAOYSA-N 448.617 4.802 0 40 IJAB CCOc1cccc2c1O[C@@H](c1cccc(OC)c1OC)N1N=C(c3cccnc3)C[C@H]21 34138844 LQPPVHGLKZMDHE-NLFFAJNJSA-N 431.492 4.740 0 40 IJAB CNC(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)c1C 40134103 QDLAKKQQXBLALT-UHFFFAOYSA-N 426.476 4.688 0 40 IJAB Cc1nccn1-c1ccc(CNC(=O)c2ccccc2OCc2ccc(Cl)cc2)cn1 40156081 LWNCUFCFPAWSLF-UHFFFAOYSA-N 432.911 4.738 0 40 IJAB Cc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1 57316287 CBTIAOYHJMYWGH-UHFFFAOYSA-N 429.339 4.822 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNC4CCCCC4)cc23)cc1 57720853 GTUDNVUJYFKQMJ-UHFFFAOYSA-N 428.536 4.812 0 40 IJAB Cc1cccc(NC(=O)Nc2cccc(CNC(=O)[C@H]3Cc4cc(Cl)ccc4O3)c2)c1 71819966 IDBRPPWILKQCNE-JOCHJYFZSA-N 435.911 4.912 0 40 IJAB C[C@H]1CCN(C(=O)CNc2cc(Cl)ccc2C(=O)N2CCCC2)c2ccccc2S1 71982978 AUHIPXOGKGGLQW-INIZCTEOSA-N 444.000 4.905 0 40 IJAB Cc1cc(CN2CCC[C@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O 72330510 ANWDYKFITUTCDM-DHLKQENFSA-N 447.554 4.926 0 40 IJAB CCOC(=O)c1nc(-c2ccccc2)oc1CSc1nnc(-c2cccnc2)n1C1CC1 78953737 IVRLUMCWZBKENB-UHFFFAOYSA-N 447.520 4.799 0 40 IJAB COc1c([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc2c(c1OC)OCO2 85411894 UORPMEJPVYECHZ-HXUWFJFHSA-N 445.541 4.704 0 40 IJAB O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)Nc1ccccc1C(F)(F)F 90504336 CTMDBBWJHHVJKA-UHFFFAOYSA-N 430.430 4.852 0 40 IJAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1 222920518 UDSREKNZXADWDK-FQEVSTJZSA-N 448.538 4.501 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223563039 GLOBPIZRNDKFTP-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB O=C(NCCCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 223963124 ANTYUHVCXKHWPT-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3cccc(F)c3)c2)cc1 224071737 NQILNGOFZFVDMQ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CN(c1ccc(C(=O)Nc2c(F)cccc2F)c(Cl)c1)S(=O)(=O)c1ccccc1 224233846 QDVICRUUTZUSAT-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB COc1ccccc1NC(=O)c1cc(N(C)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 224340688 BDPXWIZJLXNWBR-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1 224603561 RHUICPULGJTQPA-HSZRJFAPSA-N 442.987 4.628 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 224690243 WZMQOJUJEZVPQO-QHCPKHFHSA-N 445.003 4.915 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCCC2)cc1 225027161 NHHLBFJSXNVJSW-RUZDIDTESA-N 436.596 4.884 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 225128131 PPXPJXJFDDULPZ-OALUTQOASA-N 430.589 4.699 0 40 IJAB O=C(c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)N1CCN(Cc2ccccc2)CC1 225268165 WSYOVEGHPGVJEK-UHFFFAOYSA-N 430.939 4.841 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225549212 RGCSVGIWXKXGMH-GOSISDBHSA-N 445.003 4.958 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 225639748 ABQBKMNXFDEAOV-IERDGZPVSA-N 434.939 4.580 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 225693489 DRTOIEFXXYSPHN-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)C1 248051444 XLYOJNVVGOXYFD-JTKRFKOTSA-N 436.621 4.701 0 40 IJAB O=C1O[C@@]2(CCN(C(=O)c3ccccc3-c3ccccc3)C2)CN1CCc1ccccc1 257222798 DUSMQYKVBLRUKD-HHHXNRCGSA-N 426.516 4.633 0 40 IJAB Cn1cc(-c2cccc(C(=O)N3CCC[C@@H](c4cccc(-c5ccccc5F)n4)C3)n2)cn1 257232823 GMOPVXOVXGNXQL-GOSISDBHSA-N 441.510 4.703 0 40 IJAB O=C(c1cccc(N2CCCCC2)c1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257290722 QEBMVGHINHGWPT-JOCHJYFZSA-N 433.531 4.502 0 40 IJAB Cc1ncsc1C(=O)N1CCO[C@@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 257319145 VQYLQIWJPPFQNT-LJQANCHMSA-N 447.482 4.670 0 40 IJAB O=C(CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccc(Cl)cc1 257341541 ZKUJABDCCWGOSP-INIZCTEOSA-N 428.941 4.899 0 40 IJAB CCOc1ccc(N(CCCC(=O)N[C@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 260512294 VTHDYSFOXLNYEG-HSZRJFAPSA-N 446.613 4.516 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)c1 408695089 PBYXOBGOLMQBLD-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](C)Oc1ccccc1Cl 409170253 UIHMQSJHGQMAOE-HLLBOEOZSA-N 437.009 4.878 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(F)cc1 409208140 BGNFQXSARAPKFU-UHFFFAOYSA-N 447.601 4.944 0 40 IJAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 409233208 DGPDYZPBPKGVMF-MHWRWJLKSA-N 435.705 4.594 0 40 IJAB COc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 409250479 METIZRRPAHWLLG-NDENLUEZSA-N 436.464 4.663 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 409411085 UFMNGNMVGZRPPQ-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1c(C)n(C[C@@H](O)CN(C)Cc2cccc(OCCN3CCCCC3)c2)c2ccccc12 585272027 IOQUEQCJFPUDBH-VWLOTQADSA-N 449.639 4.616 0 40 IJAB O=C(CC1(N2Cc3ccccc3C2=O)CCN(Cc2ccccc2)CC1)NC1CCCCC1 1548348665 PWWYPMLGTWTUEZ-UHFFFAOYSA-N 445.607 4.516 0 40 IJAB Cc1cccc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)c1 2087187288 YFMNUWYCQRNXIB-UHFFFAOYSA-N 426.448 4.660 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)cc1 741754 DMJJTJJXYAYANO-RUZDIDTESA-N 444.556 4.677 0 40 IJAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 923209 ACLUZKYNDJIJPJ-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1 1336121 ONXDATFLNIXMMI-DEOSSOPVSA-N 433.577 4.909 0 40 IJAB O=C(OCCOCCN1CCCCC1)[C@@H]1c2ccccc2Sc2ccc(Cl)cc21 2036504 UVAZILGFVKGXCS-JOCHJYFZSA-N 431.985 4.982 0 40 IJAB COc1cc(-c2nnc(SCCC(=O)Nc3ccccc3Cl)o2)cc(OC)c1OC 2437921 BWBCLOFNDMDWGP-UHFFFAOYSA-N 449.916 4.537 0 40 IJAB CCCN(CC(=O)Nc1c(C)cccc1CC)S(=O)(=O)c1cccc(C(F)(F)F)c1 2646276 HADPVTBNBLFDPQ-UHFFFAOYSA-N 442.503 4.616 0 40 IJAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H](CC[C@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 5222649 RIPKCRCUFJSKKD-SHGLSTRNSA-N 442.552 4.707 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c(C(=O)O)c1OC 9215749 LDQBZPLRPVJFHJ-KSFYIVLOSA-N 436.489 4.706 0 40 IJAB O=C1S/C(=C\c2ccccc2Cl)C(=O)N1CC(=O)N1CCCC[C@@H]1c1cccnc1 9348784 KSZBMXRURBDOQR-GEBKJHSDSA-N 441.940 4.525 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(NC(=O)c3cccs3)cc2)c(OC)c1 9416875 LCRVNDQMSYVXDK-FQEVSTJZSA-N 436.533 4.995 0 40 IJAB CCOC(=O)N1CCC(NC(=O)[C@@H](C)c2ccc3c(c2)[nH]c2ccc(Cl)cc23)CC1 9547150 YZVYZDDLYOXCMI-AWEZNQCLSA-N 427.932 4.815 0 40 IJAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SC[C@@H]4CCCO4)nnc23)cc1 11598255 QROHYUBSZAJEDN-LPHOPBHVSA-N 434.565 4.818 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC[C@@H](c3nc4ccccn4c3NC(C)(C)C)C2)s1 12088158 UVKCBVXJDCEAQE-QGZVFWFLSA-N 425.602 4.567 0 40 IJAB COc1ccccc1-c1cc(C(=O)N2CCCCC[C@H]2c2cc(C(F)(F)F)nn2C)no1 12133838 VSCRVBBHMRLZDA-INIZCTEOSA-N 448.445 4.860 0 40 IJAB O=c1oc2ccccc2n1C1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 12143338 JCLKVPGBQURNOF-UHFFFAOYSA-N 438.531 4.830 0 40 IJAB O=C1OCCN1CCSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 12528615 GPNKZGLTYNWUGX-UHFFFAOYSA-N 439.928 4.613 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC2)c(F)c1 12554370 WWOVZDOADLAWIU-UHFFFAOYSA-N 441.503 4.562 0 40 IJAB O=C(CN[C@@H](c1ccccc1)c1cccs1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12779150 OZRICXGRZNWFJI-NLFFAJNJSA-N 434.561 4.562 0 40 IJAB O=C(CSCC(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1 12858014 YEELAKRVYQMWON-UHFFFAOYSA-N 443.160 4.766 0 40 IJAB COc1cc(CCNC(=O)c2cc3c(C)nn(CC(C)C)c3s2)ccc1OC(F)F 12889732 WCXIEUNIHCQDGE-UHFFFAOYSA-N 437.512 4.645 0 40 IJAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(OCc2ccccc2)cc1 13130212 XPYHOCHBZIWHEV-UHFFFAOYSA-N 444.512 4.566 0 40 IJAB COCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1Cl 13497171 IRYZFPYJNFTZDW-HXUWFJFHSA-N 434.989 4.680 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 13871276 SLKYDGAQPKOHJI-AWEZNQCLSA-N 430.961 4.902 0 40 IJAB CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c([C@@H](CC)OC(C)=O)cc(=O)oc12 14586069 CIJFRPODNXMJFU-CXAGYDPISA-N 430.497 4.956 0 40 IJAB endogenous,in-man C[C@H]1CCc2sc(-c3nnc(SCC(=O)N(C)Cc4ccc(F)cc4)o3)cc2C1 15278185 NLRJATXKJOFSOW-ZDUSSCGKSA-N 431.558 4.813 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15350815 YLHGAEJQCAILOI-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 15434985 VBTQVOIXFIFCLN-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB CCCCCN1CC(=O)N2[C@@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16031377 MTJZDILDVUINMG-BJKOFHAPSA-N 429.564 4.628 0 40 IJAB biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1C1CCCCC1 16042168 ZDWFPXSTIVKVCP-JWQCQUIFSA-N 441.575 4.770 0 40 IJAB biogenic CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 16678195 DIZCROLWQHGVGN-UHFFFAOYSA-N 438.549 4.848 0 40 IJAB CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1 17095113 KVDIORRAFGYUTN-UHFFFAOYSA-N 426.731 4.568 0 40 IJAB O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)Nc1ccccc1 17190657 RJWVOIFBVTXDAC-UHFFFAOYSA-N 438.936 4.907 0 40 IJAB Cc1ccc(OC(C)(C)C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)cc1 19210744 NIGIJCQHIWFDCG-YSIASYRMSA-N 446.542 4.587 0 40 IJAB C[C@H]1C[C@H]1C(=O)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)CC1 19462912 YHWVSXZLZFUDOG-HRAATJIYSA-N 431.515 4.783 0 40 IJAB COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccccc4)C[C@H]23)c1 19566352 SYYYJHDOVCSFNC-ZONZVBGPSA-N 426.560 4.826 0 40 IJAB Cc1cc(I)cc(C)c1NC(=O)Cn1c(C)c(C=O)c2ccccc21 19644234 IMMGCJVMOGEZHO-UHFFFAOYSA-N 446.288 4.622 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CC2CCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19703464 OTTRWRKAOYHUIX-QHCPKHFHSA-N 446.595 4.898 0 40 IJAB COc1ccc(CC(=O)N2CC[C@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1C 19704666 CHUQWWHIIOKRAV-SFHVURJKSA-N 439.943 4.518 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CCCC[C@@H]3c3cc(C(F)(F)F)c4c(N)n[nH]c4n3)cc12 19743438 RDWYJYYHSHJAAV-QGZVFWFLSA-N 442.445 4.716 0 40 IJAB O=C(Nc1nccs1)c1cc([C@@H]2CCN(C(=O)Cc3ccccc3)C2)nc2ccccc12 19754354 CKFUMQHBUDCUMF-GOSISDBHSA-N 442.544 4.502 0 40 IJAB CCOc1cc(OCC)cc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1 20611105 JMQHRFTUDHXDRR-UHFFFAOYSA-N 434.471 4.918 0 40 IJAB Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)cc1Cl 21156594 XJFXXXSHVWFXMA-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB CC(C)[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O 21936035 JNBSQYCIQZLEQW-UGSOOPFHSA-N 440.956 4.715 0 40 IJAB Cc1ncc(NC(=O)c2cc(=O)c3ccccc3o2)n1-c1nc(-c2ccc(F)cc2)cs1 32615898 KEIAVSRUZDAELO-UHFFFAOYSA-N 446.463 4.802 0 40 IJAB CN(CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Cc1cccc(Cl)c1Cl 32718907 RVYNBBCVDNFXBG-LJQANCHMSA-N 449.378 4.950 0 40 IJAB CCCOc1ccc2ccccc2c1CN(C)S(=O)(=O)c1ccc2oc(=O)ccc2c1 32759154 JSDJNOHSGROUCI-UHFFFAOYSA-N 437.517 4.556 0 40 IJAB CSCC[C@@H](NC(=O)Cc1nc(-c2cccs2)oc1C)c1nc2ccccc2[nH]1 32899996 CHPLRNGGZHBHSR-MRXNPFEDSA-N 426.567 4.741 0 40 IJAB CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/SC(=N)NC3=O)cc2OC)cc1 33417799 IBSMUBGYMWLVHM-HFITWMCCSA-N 426.538 4.805 0 40 IJAB O=C(Nc1ccccc1F)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1 36359864 SATNKIMCVJOGDW-UHFFFAOYSA-N 427.357 4.796 0 40 IJAB COc1cc(Cl)c(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC 36394154 KDJCNMKKSPFQHL-IXQOCIMPSA-N 448.991 4.653 0 40 IJAB O=C(c1nn(-c2ccc(F)cc2)cc1OCc1ccc(F)cc1)N1CCc2ccccc2C1 38501371 FHTGJNXZXLMDJE-UHFFFAOYSA-N 445.469 4.928 0 40 IJAB CC[C@@H](C)NC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 46073621 XGOGFAWFTGOJGO-OAHLLOKOSA-N 446.594 4.653 0 40 IJAB Cc1cc(S(=O)(=O)N[C@@H](C)c2ccccc2)c(Br)cc1Br 54363040 WELHETZWYOGHNS-NSHDSACASA-N 433.165 4.560 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2sc(-n3cccc3)nc2-c2ccccc2)nc1C 61720151 PWSFOCWHMVISMF-UHFFFAOYSA-N 438.534 4.795 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)c1 67216855 XBOJFYJSFWWSBV-UHFFFAOYSA-N 427.595 4.605 0 40 IJAB Cc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@@H]1CCCO1 67292195 PXEMZADITNRMBH-QEQSUZCXSA-N 441.325 4.645 0 40 IJAB Cc1cc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c2cnn(Cc3cccs3)c2n1 89583237 XBDRDNIGHQUOBA-UHFFFAOYSA-N 442.504 4.684 0 40 IJAB COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1oc(CSc2ccccc2)cc(=O)c1O 95478323 HDJPOAXVUQQLIT-INIZCTEOSA-N 446.908 4.692 0 40 IJAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1)c1cccc(O)c1 95946744 INWQOABRXHGLPO-QCHRPKCSSA-N 446.459 4.558 0 40 IJAB O=S(=O)(N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1)c1ccc(Cl)cc1C(F)(F)F 95953834 MJEZNMIOCCMIBI-WBVHZDCISA-N 437.842 4.697 0 40 IJAB CCN(CC)CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1 96037829 MMPDBTZZXKQQNY-UHFFFAOYSA-N 436.487 4.751 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 223128232 OUYSHAOGDLVSDU-IRXDYDNUSA-N 434.552 4.530 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 223253755 GZBRCXGJOFIMLF-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccncc1)c1ccccc1 223419545 HLCZVXJJUOVWAC-QHCPKHFHSA-N 435.955 4.777 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 223755779 NMSHMAXCRHAWJA-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223758849 NVBSMNRSQYVBDP-QGZVFWFLSA-N 430.976 4.570 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223906451 IIHDNIMULHODKY-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(-c3ccccc3)c2)N1c1ccc2c(c1)OCO2 224034424 ANEZXDKQBHZPCR-RPWUZVMVSA-N 440.528 4.778 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224197916 CXAMLLZQDUBVOJ-IBGZPJMESA-N 430.976 4.525 0 40 IJAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 224554947 ORFYRTNSPGCKDA-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1C 224562105 IRKUVQUTYGEWBA-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1)S(C)(=O)=O 224925624 XVIBFGHYISODDA-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 225009359 NSTWQAITOXKXMK-NRFANRHFSA-N 446.366 4.834 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225171559 KWNRAZZTCPSOQG-CVEARBPZSA-N 437.367 4.704 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C(C)C 225690596 QXZQCFNRACIFNU-ZEQRLZLVSA-N 447.608 4.774 0 40 IJAB CCc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3cccc(Cl)c3)O2)c1 257207967 BKCNCCROULNLFW-ZDXQCDESSA-N 445.943 4.853 0 40 IJAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCC(C)(C)CN3CCCC3)c1O)OC2(C)C 257256685 KMLZMFUPXBGAJM-MISYRCLQSA-N 428.617 4.935 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2cccc(OC)c2)CC1 257303564 SHSBCTDUTAPWNM-UHFFFAOYSA-N 448.588 4.635 0 40 IJAB O=C(COc1ccccc1F)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257305339 SPMZKIHDNHLVBH-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB CCc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 408645553 LDGAMSZUHDPXKR-UHFFFAOYSA-N 446.503 4.942 0 40 IJAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409223635 GNEBCLSBVAOAPB-ZDLGFXPLSA-N 448.903 4.943 0 40 IJAB CCCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C1=O 409242174 NFXWRIMQKRREHY-LDADJPATSA-N 429.314 4.639 0 40 IJAB COc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OCc1ccccn1 409260909 YJFZEBBIUNBTEB-UHFFFAOYSA-N 438.281 4.748 0 40 IJAB Cc1cnc(Nc2cccc([C@H]3CN(Cc4cn(C)c5ccc(F)cc45)CCO3)n2)s1 2037834417 BGZQTJZQOOTIEZ-OAQYLSRUSA-N 437.544 4.794 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1C)CCCC3 877930 UZFDBWODWRBOOT-CQSZACIVSA-N 427.595 4.610 0 40 IJAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccc(C)cc1 1223641 SPTHFAUWAMQWRP-UHFFFAOYSA-N 438.480 4.655 0 40 IJAB CCOc1ccc(Br)cc1S(=O)(=O)NC(c1ccccc1)c1ccccc1 3270063 JFDXCKCGBQTTAW-UHFFFAOYSA-N 446.366 4.916 0 40 IJAB O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ncc(Cl)cc1Cl 3277851 RHZRDXDOEBPTJH-UHFFFAOYSA-N 430.317 4.853 0 40 IJAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1 3286430 OPSDJRZCUZULJH-UHFFFAOYSA-N 436.581 4.684 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1 3611449 VUBOXLODFWARTG-UHFFFAOYSA-N 432.505 4.520 0 40 IJAB COc1ccccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)C(C)(C)C 4256899 MTCZQOPJNHZHPL-UHFFFAOYSA-N 444.531 4.914 0 40 IJAB O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)C1 8736207 XRXOWWTYZZIILE-YLJYHZDGSA-N 434.565 4.904 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1C 8753471 AMLJFUIPNHALKT-UHFFFAOYSA-N 432.505 4.611 0 40 IJAB CCc1ccc2c(c1)[C@@]1(Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN31)C(=O)N2 8798566 HPNHTGFEJNSXNI-JYFHCDHNSA-N 425.488 4.606 0 40 IJAB O=C(NC(=S)N1CCCC[C@@H]1c1cccnc1)C1c2ccccc2Oc2ccccc21 9076553 QYTQRAJOSCRZSY-HXUWFJFHSA-N 429.545 4.948 0 40 IJAB biogenic C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1 9111716 QWPFYFIJHSVAKD-CYBMUJFWSA-N 448.379 4.739 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)cc3)o2)cc1 9156072 BBKZVYGSDHJQRO-QGZVFWFLSA-N 441.487 4.974 0 40 IJAB COc1ccc(CN(C)C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1F 9255059 YMYLFDYLCNIELK-UHFFFAOYSA-N 427.476 4.954 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCN(CC)CC)cc1 9328301 ZAUBUZYSDYHERA-XMMPIXPASA-N 448.563 4.696 0 40 IJAB CCn1c(CNc2cccc3ccccc23)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9376342 RJYXUEOZNYGOJK-UHFFFAOYSA-N 448.592 4.996 0 40 IJAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1ccc(Cl)cc1Cl 9413680 XLUYCAYGXDOBOJ-MHZLTWQESA-N 440.739 4.847 0 40 IJAB CN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2c(Cl)cccc2s1 9604022 XOJJANKTTQCPEW-UHFFFAOYSA-N 444.807 4.982 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 9712763 UCERKZCKXWVSNA-UHFFFAOYSA-N 433.363 4.834 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(-c2ccco2)nc2ccccc12 9743829 YYUAXKGIKMTYFW-UHFFFAOYSA-N 447.516 4.532 0 40 IJAB Cc1nc(C(=O)N(CCc2cccs2)Cc2cccs2)nn1-c1ccc(F)cc1 9863116 RJNDFMQHXUIGCR-UHFFFAOYSA-N 426.542 4.723 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccccc1 10326318 KRUBVEWYDDEKHY-PMACEKPBSA-N 448.588 4.578 0 40 IJAB Cc1cc(C)c(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c(C)c1 10434041 WTWBAYVYMUOWQY-UHFFFAOYSA-N 440.540 4.969 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2nc(-c3cccs3)cs2)c1 11693797 RYUPKZGTMOSSDR-UHFFFAOYSA-N 426.523 4.635 0 40 IJAB COc1cccc(N(CCCCO)C(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 12292109 BOQXWPJZOLXDHF-UHFFFAOYSA-N 434.561 4.656 0 40 IJAB CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1 12441069 DZWBUOQXTFXUPT-UHFFFAOYSA-N 425.916 4.690 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(-c2cccs2)nn1-c1ccccc1 12685242 VJWDFIJIDHFSGJ-UHFFFAOYSA-N 430.533 4.690 0 40 IJAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)n2)C1 12733741 SDGFUFWKEUNECV-HZPDHXFCSA-N 438.553 4.719 0 40 IJAB COC(=O)c1ccc(Oc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c(OC)c1 12739407 INGLMFKJCGZEKC-UHFFFAOYSA-N 433.489 4.830 0 40 IJAB COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3cccs3)c2N1 12847695 DABBBHFHQJBZRB-RDJZCZTQSA-N 436.459 4.544 0 40 IJAB Cc1ccc(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 12852734 SUYPZZDCYPSSLG-DCFHFQCYSA-N 447.579 4.665 0 40 IJAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H](c2nc3ccccc3s2)C1 12977651 ZSQYBVWWUYOITH-ZDUSSCGKSA-N 426.485 4.883 0 40 IJAB Cc1ccccc1CN(C)Cn1c(=S)oc2ccc(S(=O)(=O)N3CCCCC3)cc21 13069214 GDUVHDAXDXJTER-UHFFFAOYSA-N 445.610 4.536 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(F)cc4)n12)CCCC3 13499889 QUHIDBTWCDKIFA-UHFFFAOYSA-N 441.557 4.650 0 40 IJAB O=C(NCCCc1ccccc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 13671053 JJBODTQEMBNKFR-HHHXNRCGSA-N 444.600 4.866 0 40 IJAB COc1ccc(-c2n[nH]c3c2[C@@H](c2ccco2)N(CCc2c[nH]c4ccccc24)C3=O)cc1 13728863 SXFMWDQROJFTEJ-RUZDIDTESA-N 438.487 4.948 0 40 IJAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 13847357 QFAULVWRRCHHBE-GCJKJVERSA-N 432.520 4.982 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14200101 MKYFEUIONQVVAF-UHFFFAOYSA-N 446.528 4.606 0 40 IJAB COc1ccc(-c2nc(CC(=O)Nc3ccc(Br)cc3)cs2)cc1OC 16027907 OMQKTHJAQWDZNG-UHFFFAOYSA-N 433.327 4.771 0 40 IJAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC[C@@H](C)C3)c(O)n2n1 16690035 RPKHDHKQRPZVIK-MLGOLLRUSA-N 435.391 4.643 0 40 IJAB COc1cc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC 17195657 HMRUWJQEVADTQJ-HXUWFJFHSA-N 447.557 4.522 0 40 IJAB O=C(Nc1ccc([C@@H](O)CN2CCC3(C=Cc4cc(Cl)ccc4O3)CC2)cc1)C1CC1 19332357 APNRJAPGLKQJLU-QFIPXVFZSA-N 438.955 4.662 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc(OCC)c3)cc2s1 19636773 ZPWWSVIRTWQWRK-UHFFFAOYSA-N 442.566 4.560 0 40 IJAB CNc1cc(C(=O)N2CCC(c3cc(Cc4c(F)cccc4F)cc(C)n3)CC2)ccn1 19691874 IPQWWQJEGYFSEX-UHFFFAOYSA-N 436.506 4.716 0 40 IJAB CC(C)c1cc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)[nH]n1 19694297 DHKBEQLDQSJANM-OAQYLSRUSA-N 436.535 4.563 0 40 IJAB CN(C)C(=O)c1cc([C@H]2CCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)C2)nc2ccccc12 19761608 XGGYMYCFXGPTQK-INIZCTEOSA-N 446.938 4.701 0 40 IJAB COc1cccc2cc(CN3CCC[C@H](c4ncc(C(=O)N5CCCCC5)c(C)n4)C3)oc12 19763317 ZWAZUXUTXIUQOR-FQEVSTJZSA-N 448.567 4.546 0 40 IJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 20331449 IHSFOBAHLMDRLD-QHCPKHFHSA-N 440.565 4.666 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449501 DPAKLXDIOFWLRC-CQSZACIVSA-N 444.915 4.871 0 40 IJAB Cc1ccc(NC(=O)c2oc3ccc(F)cc3c2C)cc1S(=O)(=O)N1CCCCC1 21537088 JLOWGMKGTYZOEQ-UHFFFAOYSA-N 430.501 4.616 0 40 IJAB Cc1nc(Sc2ncnc3scc(-c4ccc(Cl)cc4)c23)sc1CC(N)=O 22095103 IPYJQLMGHGJILZ-UHFFFAOYSA-N 432.983 4.956 0 40 IJAB CCS(=O)(=O)c1ccc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)cc1 22533962 SOTINWKUCGKYDD-UHFFFAOYSA-N 431.583 4.652 0 40 IJAB COc1cc(/C=C\C(=O)OCc2cc(-c3cc4ccccc4o3)on2)cc(OC)c1OC 22769004 NDEIKQOYCWZFAT-HJWRWDBZSA-N 435.432 4.870 0 40 IJAB COc1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(=O)Nc3cccc(OC)c3)n2)c1 22996523 VLUABKYUNGSPML-UHFFFAOYSA-N 445.397 4.622 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc1 23127040 FTUHSUUITABAQB-UHFFFAOYSA-N 449.557 4.595 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)c3ccccc3SCc3cn4ccccc4n3)ccc21 23884229 XJGGOMYZQSZQPQ-UHFFFAOYSA-N 442.544 4.788 0 40 IJAB CC(C)CC(=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664084 XQFDUDMUECHCGA-QGZVFWFLSA-N 443.487 4.527 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 30750906 SJFHZCFDZHBJJF-GOSISDBHSA-N 438.549 4.686 0 40 IJAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccc(C(C)(C)C)cc1 38756223 ZSVAGNRZTRDABQ-LJQANCHMSA-N 442.625 4.791 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)c1cc(C)sc1C 40080843 UICAZWJDBOTUSS-FZKQIMNGSA-N 425.019 4.747 0 40 IJAB CN(Cc1c(F)cccc1Cl)C(=O)Nc1cc2c(cc1Br)OCCO2 40103719 RQRSNUWFYUARTC-UHFFFAOYSA-N 429.673 4.677 0 40 IJAB Cc1cc(-c2ccccc2)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccc(F)cc3)cnc12 49422310 NKWOSNYJFRPWFU-UHFFFAOYSA-N 444.491 4.759 0 40 IJAB CCOc1ccccc1-c1nc(Cn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)c(C)o1 64977421 ZCRBTLZOHQKQKW-UHFFFAOYSA-N 444.466 4.713 0 40 IJAB O=C(Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21)Nc1ccc(Cl)cc1F 65113452 QUIIWMSFNHIUGY-UHFFFAOYSA-N 436.874 4.631 0 40 IJAB C[C@H]1CN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)C[C@@H](C)O1 84713795 GIQFAKHPWSIZOB-TXEJJXNPSA-N 447.379 4.985 0 40 IJAB CN(Cc1ccccc1NS(=O)(=O)c1ccccc1-c1ccno1)C1CCCCC1 95467495 HYNARGBLIWQMQK-UHFFFAOYSA-N 425.554 4.907 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(c1ccccc1)[C@H]1C(=O)N(c2ccccc2)N=C1C 100365907 LAOAJQDORKNALF-XMGLRAKGSA-N 436.515 4.848 0 40 IJAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1c4c(ccc5ccccc45)[C@@H]3[C@H]3C=C[C@@H]31)C2 104294026 BBDWXPQPWRNZJE-SJRUXZIZSA-N 439.559 4.660 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC 106701263 ALGJVDSAZWTSMP-CTFRJJSNSA-N 440.521 4.548 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 137352117 YGHLJFRJKHJXBR-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCS[C@H](c2ccc3c(c2)OCO3)CC1 219259133 SRVONWUMGBGQGW-KRWDZBQOSA-N 446.377 4.591 0 40 IJAB C[C@@H](C(=O)Nc1cccc2ccccc12)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220245530 PCZQSPRKEXFRIW-ZDUSSCGKSA-N 437.348 4.940 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1C 222459441 VDUMLXSQYZMXLQ-HSZRJFAPSA-N 426.626 4.869 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 222477638 PFZOZTVSYSYZGE-RUZDIDTESA-N 448.994 4.885 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223312951 DGBMVENLVNLNPW-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(Cl)cc1 223712343 GRXATHAFVOKZJS-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 223753510 POUYNAQIDBGEGD-ZEQRLZLVSA-N 441.560 4.512 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2cccc(Cl)c2)cc1NS(=O)(=O)c1ccccc1 224099523 GOXFYSRMCKQERU-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc43)c(Cl)c2)cc1 224242625 MNKPYEGYIDYRKE-UHFFFAOYSA-N 440.952 4.676 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 224435685 MXZATRRHYKIERF-HXUWFJFHSA-N 437.367 4.624 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225167931 DJJZPCTZUPRNDF-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)c1 225497407 FNNUCUIOBRKKNT-NRFANRHFSA-N 426.626 4.787 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225513830 IYYPTIIDUNLXKC-GHTZIAJQSA-N 430.976 4.749 0 40 IJAB C[C@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 225561419 OZEFQEROOFICNT-SZPZYZBQSA-N 436.596 4.730 0 40 IJAB COc1ccccc1[C@H]1CCCN1c1ncc(C(=O)O)c(COc2ccccc2Cl)n1 257212803 CEZQKGDMWYCSCJ-LJQANCHMSA-N 439.899 4.757 0 40 IJAB COc1ccc(C(=O)[C@@H](CC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408690042 ZLPDXPAYOIHDFK-XMMPIXPASA-N 436.529 4.610 0 40 IJAB CCc1cccc(C)c1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 409203667 YJGGOBYFGMLHLG-UHFFFAOYSA-N 428.598 4.740 0 40 IJAB CCOc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccccc1F 409242041 UCCWGTKBQDXBLM-UHFFFAOYSA-N 436.936 4.667 0 40 IJAB CC(=O)Nc1cc(C(=O)N[C@@](C)(CO)c2cc(Cl)cc(Cl)c2)cc(C(F)(F)F)c1 1157975643 DCTBJXVIZOPHAV-SFHVURJKSA-N 449.256 4.608 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1C 878169 VOFOIXIYAHOARA-UHFFFAOYSA-N 429.977 4.737 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCCC3)cc2c1 879976 QRAQAFZMDWOGAI-UHFFFAOYSA-N 449.620 4.789 0 40 IJAB O=C(CSc1nnc(CNc2ccc(F)cc2)o1)Nc1nc(-c2ccccc2)cs1 917164 ISTSLSZIINTYST-UHFFFAOYSA-N 441.513 4.675 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1O 1279394 RYAJLRGEXKQEIZ-OAQYLSRUSA-N 448.862 4.614 0 40 IJAB O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 1324323 QINYBLTXALWKEG-UHFFFAOYSA-N 437.515 4.992 0 40 IJAB ClC1(Cl)C2(Cl)[C@]3(Cl)C4C5(Cl)[C@@](Cl)(C1(Cl)[C@@]53Cl)[C@]42Cl 1680134 OGEQIWGKGWHXGM-DRSAOQORSA-N 428.184 4.688 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 2447902 RQLCQHKIHWWWTF-UHFFFAOYSA-N 443.891 4.505 0 40 IJAB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc(Cl)c2)c(C)c1 3223801 SACVQAORJJJJQM-UHFFFAOYSA-N 432.907 4.900 0 40 IJAB CC[C@@H](C)NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 4173399 FABGEGAGWQSJKM-VCTAVGKDSA-N 445.283 4.834 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1cccnc1 4762613 BBYIYPJGMLDLIZ-BTUURDQESA-N 445.607 4.620 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](C)Oc3ccccc3)ccc2C)c(C)c1 8686959 MLPIZABXQXCIMW-IBGZPJMESA-N 438.549 4.819 0 40 IJAB CC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3CCc2ccccc2)CO1 8769933 ZJUCTKKZABSITM-UHFFFAOYSA-N 438.593 4.824 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc2c(c1)CCCC2 8927769 IKDLUCUIQQYIKE-MHZLTWQESA-N 429.491 4.712 0 40 IJAB COc1ccccc1-n1c(/C=C2\C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O 8951231 CUKQZRSHRIRDED-SILNSSARSA-N 437.499 4.690 0 40 IJAB Cc1oc2cc(OCC(=O)NCc3cccnc3)ccc2c(=O)c1-c1ccc(Cl)cc1 9423796 AXKRKTADRBMGNP-UHFFFAOYSA-N 434.879 4.512 0 40 IJAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccncc2)cc1 9665071 IKULOAWIOKAXCQ-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)oc2cc1C 10003570 XZKVEYANXWKQLL-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB O=C(/C(=C/c1ccc(F)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCC1 10027328 LLSWPCBHTQMROH-XMHGGMMESA-N 445.519 4.954 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)o2)cc1 11649980 IVCAEKDMUOFSOQ-UHFFFAOYSA-N 445.544 4.667 0 40 IJAB Cc1cc(C)c2oc(C(=O)N(Cc3sccc3C)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 12062450 UMOJUIPDAIKPDK-KRWDZBQOSA-N 431.579 4.557 0 40 IJAB O=C1NCCCC[C@H]1Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 12528442 GEIXFHDQRFATTN-LJQANCHMSA-N 437.956 4.830 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(C(=O)OC)cc3OC)ccc21 12694832 HIJXIPDTNVITAC-UHFFFAOYSA-N 432.476 4.627 0 40 IJAB O=C(CN[C@@H](c1ccccc1)c1cccs1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12779159 OZRICXGRZNWFJI-CPJSRVTESA-N 434.561 4.562 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H](CN1CCOCC1)c1ccccc1 12824912 ZQRBJYSQJDXAEG-FQEVSTJZSA-N 441.984 4.575 0 40 IJAB COc1ccc(-c2noc(CCCCCNC(=O)/C=C/c3nc4ccccc4s3)n2)cc1 12878378 SZJPDVVBVNVEKM-CCEZHUSRSA-N 448.548 4.897 0 40 IJAB COCCCn1c(SC[C@H]2CN=C(c3ccccc3)O2)nnc1-c1ccccc1Cl 13008742 IVFMXPUNSOUHSK-QGZVFWFLSA-N 442.972 4.573 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1 14861483 OJGBKRRPWAAWFQ-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C 15018978 NKWDUFPMNNLVSP-UHFFFAOYSA-N 428.901 4.621 0 40 IJAB Cc1ccccc1NC(=O)Cn1nc(COc2ccccc2)n(Cc2ccccc2)c1=S 16768603 OETRCXNWUWAINI-UHFFFAOYSA-N 444.560 4.989 0 40 IJAB COc1ccc(OC)c(Nc2nc(NCc3ccco3)nc3c2cnn3-c2ccccc2)c1 16944506 XRCPMRGZKRTVJK-UHFFFAOYSA-N 442.479 4.781 0 40 IJAB COc1ccc(-c2noc(Cn3cnc4sc(-c5ccccc5)c(C)c4c3=O)n2)cc1 18960057 RHZJOXWOOGOVIZ-UHFFFAOYSA-N 430.489 4.540 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 19235952 DEWBTMKTRLMKPD-PXDATVDWSA-N 447.554 4.921 0 40 IJAB O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1 19370370 DFWWUGIMIGGTDE-QFQXNSOFSA-N 435.518 4.672 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC2CCCCC2)C1 19591066 WPKOBKPFGPCZML-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB CC[C@@H](C)N(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256550 WANBKSGBIVOWTN-OAHLLOKOSA-N 449.960 4.696 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cccc(OCc3ccccc3Cl)c2)CC1 22258382 FLWAHQKTYMNWRW-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccccc1 22532940 QXZXXMLMVYOBCS-XMMPIXPASA-N 436.577 4.842 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 30941745 WLHPDKDPQRABSR-OAQYLSRUSA-N 437.559 4.693 0 40 IJAB Cc1nc(NCCS(=O)(=O)Cc2ccccc2)c2c(-c3cccs3)csc2n1 32916236 IXOKKMFDZWJENF-UHFFFAOYSA-N 429.592 4.755 0 40 IJAB Cc1ccc(OCc2nc(-c3ccccc3OCC(=O)Nc3cccc(C)c3)no2)cc1 33325002 OKDARZICQWZOCQ-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB COc1ccc(CCc2cc[n+](C)cc2)cc1Oc1ccc(CCc2cc[n+](C)cc2)cc1 35973603 SDGMWPZOGWMUKH-UHFFFAOYSA-N 440.587 4.707 0 40 IJAB COc1cccc([C@@H]2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 40099021 JKJAZJQOTYNLIV-FQEVSTJZSA-N 449.473 4.920 0 40 IJAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc2O1 41158148 MPJLWMCLEWXYRQ-HNNXBMFYSA-N 442.924 4.569 0 40 IJAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3)CC2)c1 58160615 RELUVUUCVNJDQH-VWLOTQADSA-N 443.547 4.726 0 40 IJAB c1ccc(-c2cc(CN(CCn3cccn3)Cc3cc(-c4ccccc4)no3)on2)cc1 70004904 CJXJLIIBVLOFAX-UHFFFAOYSA-N 425.492 4.896 0 40 IJAB CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)NCc2cccc(C)n2)sc2ccccc12 72370805 JPJKMFPWGRTLFP-FQEVSTJZSA-N 435.593 4.868 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1[C@H](OC(=O)c1ccc2nccnc2c1)C(F)(F)F 95408858 ZFMVNEWTIOGJNG-FQEVSTJZSA-N 426.398 4.893 0 40 IJAB Cc1ccc(C[C@H](C)NC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)s1 95466963 QGSXRZATTFJZDX-HNNXBMFYSA-N 429.567 4.610 0 40 IJAB CC(C)CNC(=O)C[C@@H]1CC2(CCN(C(=O)Nc3ccccc3)CC2)Oc2ccccc21 96243327 JLPVAACCOVOBMX-HXUWFJFHSA-N 435.568 4.782 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1 97111214 DSBCAVQWOQYHBC-DSITVLBTSA-N 446.522 4.723 0 40 IJAB CCOC(=O)c1cc(I)c(OCc2cccc(F)c2)c(OCC)c1 216834285 SBVMMPKLKGTLCM-UHFFFAOYSA-N 444.240 4.585 0 40 IJAB CC[C@H](NC(=O)CN1c2ccc(C)cc2-c2ccccc2S1(=O)=O)c1ccc(C)cc1 219163032 UJGVLPHVMBTWSV-QFIPXVFZSA-N 434.561 4.747 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220713437 SSDVHHRZQFCLRU-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 222471279 IPTSCLWHGMWARC-JTSKRJEESA-N 430.976 4.613 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(C)c1 223200767 GMZCPSMUJSHSFU-ZWKOTPCHSA-N 445.401 4.632 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCCc1ccc(OC(C)C)cc1 223341022 MXIAEWLTKQWNAI-BWAHOGKJSA-N 446.547 4.895 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCC2CCCCC2)cc1 223761177 PLRMVIQHQZJBIO-UHFFFAOYSA-N 434.989 4.616 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)cc2)cc1 223995702 SYRDIVXMHVYTAN-UHFFFAOYSA-N 430.595 4.830 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223998453 LTHBPEZIUJDPJE-OAQYLSRUSA-N 444.575 4.771 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CC(c1ccccc1)c1ccccc1 224040126 RLWARQDEQFWRGP-NRFANRHFSA-N 444.575 4.771 0 40 IJAB CC(C)(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 224079868 HLTLFJIYEFXIHV-UHFFFAOYSA-N 440.540 4.854 0 40 IJAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccccc1C 224186265 PABXLKLHHAKKDB-FQEVSTJZSA-N 428.579 4.763 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224351645 JYRRYBMEXIKLEV-IBGZPJMESA-N 425.331 4.619 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 224424737 YJQCFCBPJOCWIQ-UHFFFAOYSA-N 436.577 4.993 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)cc(C)c1 224565933 JBCGPMGRPCXIFV-RUZDIDTESA-N 436.596 4.721 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224816634 IBJVYQJDGLGKMU-IBGZPJMESA-N 442.987 4.893 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224911682 IEHOBTAENKBJLN-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 224973832 VNCYJCBONGHUDM-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB COC(=O)c1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1C 225368474 CDTGGRNPHBUFGE-UHFFFAOYSA-N 426.966 4.794 0 40 IJAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 225761027 ACXLBNVBNLWEIG-MHZLTWQESA-N 442.603 4.950 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3ccncc3C)CC2)on1 257245639 IQKPKGZCPSHSFS-WGSAOQKQSA-N 433.556 4.971 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@@H]2CN(C(=O)c3[nH]c4ccc(F)cc4c3C)CCO2)n1 257249093 JGUPVHJCOIWYPV-QFIPXVFZSA-N 445.498 4.671 0 40 IJAB CC(C)c1ccccc1OCCNc1ncc(C(=O)O)c(CCCN(C)c2ccccc2)n1 257254691 KEGMUMVOZHVOCH-UHFFFAOYSA-N 448.567 4.858 0 40 IJAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 257314414 UWVXNUSMASAOOA-IBGZPJMESA-N 442.498 4.769 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@@H](Cc2cncc3ccccc23)C1 257327853 XDAGNGXYSVCENT-QFIPXVFZSA-N 443.591 4.552 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 260810655 JASGDIGLFZBOGO-KBPBESRZSA-N 443.396 4.588 0 40 IJAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c2ccccc21 409354568 IDOHUDBGSJXOSG-GRSHGNNSSA-N 439.924 4.990 0 40 IJAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1F 409360089 KOEBCXPRBNDXHX-UHFFFAOYSA-N 434.537 4.740 0 40 IJAB CCCc1cnc(Nc2cc(C)nc(C3CCN(Cc4cnc(CC)nc4)CC3)n2)s1 585263511 PFZVQXAWSPMGCB-UHFFFAOYSA-N 437.617 4.670 0 40 IJAB O=C(N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)[C@@H]1CCN(c2ccccc2Cl)C1 1527111464 MWIQXRZDVNIXOD-HUUCEWRRSA-N 438.786 4.868 0 40 IJAB C[C@H](NC(=O)CC1(CN2Cc3ccccc3C2=O)CCCCC1)c1nc2ccccc2[nH]1 1548349496 LUESWVRJTOXNBT-SFHVURJKSA-N 430.552 4.737 0 40 IJAB O=C(CSc1nnc(-c2ccc(O)cc2)n1C1CCCCC1)N1CCc2ccccc21 904578 NMZAGGBMZLJUNS-UHFFFAOYSA-N 434.565 4.837 0 40 IJAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccccc1Cl 925286 XFVQZZIAZNWDGI-UHFFFAOYSA-N 429.958 4.602 0 40 IJAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCc1cccc(Cl)c1)=N2 1399095 LHBWMVSBWHZMHN-IBGZPJMESA-N 443.956 4.905 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)CCc1ccccc1 1919169 YMLLXPFLJPENOQ-UHFFFAOYSA-N 437.517 4.706 0 40 IJAB COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4F)CC3)c2cc1OC 2300876 DXODZTAGDLSJLS-UHFFFAOYSA-N 444.510 4.780 0 40 IJAB Cc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)c(C)c1 9202540 DFZGFZGPQSOTFZ-KRWDZBQOSA-N 427.456 4.532 0 40 IJAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 9261057 CKCFEFKKKYJUEU-VLURKWGBSA-N 433.570 4.975 0 40 IJAB Cc1cc2cc(CCNC(=O)c3cc(Br)ccc3Cl)c(=O)[nH]c2cc1C 9428125 PUNCCSQQTHJWSV-UHFFFAOYSA-N 433.733 4.533 0 40 IJAB Cc1ccc2c(Cl)c(C(=O)N(Cc3ccc(C)o3)[C@H]3CCS(=O)(=O)C3)sc2c1 9431404 RKIYUKUSILNYMM-AWEZNQCLSA-N 437.970 4.594 0 40 IJAB Cc1cccc(-c2n[nH]c(SCC(=O)Nc3cc(C)c(C)cc3Br)n2)c1 9614911 YCRSCDWPSHGCCH-UHFFFAOYSA-N 431.359 4.890 0 40 IJAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)c(C)c1 9708244 GCXSWYNKVYWWCZ-NRFANRHFSA-N 426.607 4.756 0 40 IJAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)NCCc1ccccc1 9752605 AHNKLDVAPFFYHK-UHFFFAOYSA-N 447.560 4.709 0 40 IJAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)cc3C)n2)cc1OC 9805598 VTTLSKDHBIYPAZ-UHFFFAOYSA-N 427.551 4.571 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N4CCc5ccccc5C4)o3)cc2C1 9953272 BQKHXKOLCTYNSG-LSDHHAIUSA-N 439.606 4.988 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)CCc3ccccc3)c2C)cc1 10335508 KJXXDZQBOLXJQW-LJQANCHMSA-N 436.577 4.855 0 40 IJAB O=C(c1ccc(Br)o1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 11757743 MDFDKSWNOOHLMP-UHFFFAOYSA-N 433.249 4.806 0 40 IJAB Cc1cc(NCc2cc(-c3ccc(Cl)cc3)c[nH]c2=O)n([C@H]2CCOC(C)(C)C2)n1 12338378 WXQTVJJTVDLLFQ-FQEVSTJZSA-N 426.948 4.942 0 40 IJAB CCc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(F)c2)cc1 12637592 HRJJYOMWCCHTHD-HXUWFJFHSA-N 440.544 4.542 0 40 IJAB COc1ccc(N2C(=O)CN(c3ccccc3OC)C(=O)[C@H]2/C(C)=C/c2ccccc2)cc1 12889532 KEYURPTXUUETJX-WFBCFIKKSA-N 442.515 4.556 0 40 IJAB biogenic O=C(c1cc2sccc2n1Cc1ccccc1)N(Cc1ccccn1)C[C@@H]1CCCO1 13083070 SPXMCIKYOXTLHT-NRFANRHFSA-N 431.561 4.968 0 40 IJAB Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccco2)cc1 13574256 SLCKTQJMCNYHKK-OAQYLSRUSA-N 426.432 4.596 0 40 IJAB CCc1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1 13583668 RWQZMOVLDPVLJU-UHFFFAOYSA-N 434.561 4.951 0 40 IJAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N1CCc2ccccc2C1 13625389 KQHMTXHMECGESC-UYAOXDASSA-N 426.442 4.742 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2ccccc2F)sc2c1CC[C@H](C)C2 16043674 KBGJNWWIRMBKQY-GJZGRUSLSA-N 432.561 4.648 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 16293436 LRNICOBKCOVAJP-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccccn2)cc1 16789537 XKSJICCEXCXGIL-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)C3CCC3)[C@H]3CCN(Cc4ccc(Cl)cc4)C[C@H]32)cc1 19557310 VKFIUFQJEPQHDV-SDHOMARFSA-N 438.999 4.965 0 40 IJAB C/C(=C\c1ccccc1)CN1CC[C@@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1 19702142 XIAAXDPECHWDHX-WEIUTZTHSA-N 447.604 4.662 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)c2ccccc2)nc2c1CCC(=O)N2CC1CCCCC1 19742078 NZTOPTLCCLDVHT-QFIPXVFZSA-N 432.568 4.622 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860733 GGVCGCCOIVFEDC-LJQANCHMSA-N 442.968 4.674 0 40 IJAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 19936845 FHKFYWZDLPFTRD-UHFFFAOYSA-N 444.896 4.861 0 40 IJAB O=C(CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1)Nc1nccs1 20193762 DIGJHRHOLXCSRA-UHFFFAOYSA-N 447.545 4.927 0 40 IJAB CCOC(=O)CSc1nc2ccc(NC(=O)COc3ccccc3Cl)cc2s1 20895267 JGYMRTOJMJZDMW-UHFFFAOYSA-N 436.942 4.622 0 40 IJAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1cccs1 22111318 CBXHNQPXBBXBEY-UHFFFAOYSA-N 439.566 4.786 0 40 IJAB CC(C)(C)c1ccc(OCCCN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1 22931562 TZWPGYNKCOIKOF-UHFFFAOYSA-N 444.019 4.663 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)cc1 23382499 UCAMKMLMBSKZLM-XKZIYDEJSA-N 444.512 4.510 0 40 IJAB Cc1cc(-c2csc(NC(=O)CCn3cncn3)n2)c(C)n1Cc1ccccc1Cl 23757843 XJCBTGQOGZHRLL-UHFFFAOYSA-N 440.960 4.550 0 40 IJAB CCO[P@](=O)(c1ccccc1)[C@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 26962945 MWFYWIUBMVSTSX-YHAMSUFESA-N 438.650 4.892 0 40 IJAB CNCc1cn(-c2ccccc2)nc1-c1ccc(-c2nn(-c3ccccc3)cc2CNC)cc1 27516709 CLFDHQPZLJEKPI-UHFFFAOYSA-N 448.574 4.831 0 40 IJAB CCn1c(SCc2ccc(F)cc2)nnc(Nc2cccc(Br)c2)c1=O 28537519 OFZLSXNGCQSBQH-UHFFFAOYSA-N 435.322 4.596 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)o1)N1c2ccccc2OC[C@H]1c1ccccc1 32558747 SYOOVLYWFLOVKY-NRFANRHFSA-N 443.528 4.919 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1cc(-c2ccc(Br)cc2)on1 32622361 PAGCNEHCUKVKBN-GOSISDBHSA-N 444.329 4.654 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(CCc2ccccc2)CC1 32902800 LYWLOTYFVVDDFM-UHFFFAOYSA-N 435.593 4.584 0 40 IJAB CCOc1cc(-c2noc(-c3ccc(C)cc3)n2)ccc1OCC(=O)NCc1ccccc1 33013291 PEUNGQHOYFKJQV-UHFFFAOYSA-N 443.503 4.806 0 40 IJAB O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 36702529 AZBVIBCEJQXSDJ-IOFSEFHDSA-N 448.529 4.572 0 40 IJAB CCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1cccc2cc(C)cnc12 40049544 KFVKBNSOMDUUBB-UHFFFAOYSA-N 434.311 4.666 0 40 IJAB COc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccccc3Cl)c2C)c(C)o1 57511192 LRJLIVCTPDNXIT-UHFFFAOYSA-N 437.887 4.513 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H](CNC(=O)C(C)C)C2)cc1 58223279 SNSWSBOYOUSBKO-OAQYLSRUSA-N 446.595 4.532 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(F)ccc2F)nc2ccsc2c1=O 67209225 MJWCQWJCSJKYMK-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB Cc1ccc(-c2cc3c(SCC(=O)N[C@H]4CCc5ccccc54)nccn3n2)cc1C 67290043 GKBZHJGYERQKLI-NRFANRHFSA-N 428.561 4.909 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)Cc4cccc(Cl)c4)C3)cc(C(F)(F)F)n2n1 72340920 NZDFDWLWEDUIOZ-OAHLLOKOSA-N 436.865 4.659 0 40 IJAB O=C(Nc1ccccc1Br)NC1(c2nc(-c3cccnc3)no2)CCCCC1 77197467 KBQVBUJTHYEUPI-UHFFFAOYSA-N 442.317 4.875 0 40 IJAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 79191007 LQBJNUPRUZXMRP-DFQSSKMNSA-N 439.427 4.886 0 40 IJAB biogenic COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccccc1F 108010675 WPQFHCXRSYRFNG-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 137448015 UKYXERBHPCXAGH-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 222753522 JODPPLGKLZNGLO-SANMLTNESA-N 446.566 4.781 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1 223240336 DWWXOQHGSWIHCS-GOSISDBHSA-N 443.758 4.579 0 40 IJAB O=C(O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 223362608 FDSUBXMGHZXLFT-YADHBBJMSA-N 445.500 4.806 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)ccc1C 223489889 IOTMZJNUYRRHTH-AREMUKBSSA-N 446.566 4.761 0 40 IJAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl 223609596 DIAFWXXYJKMNKQ-PMACEKPBSA-N 447.391 4.534 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)c(C)c1 224554613 YXVXRIWZGMKEJW-RUZDIDTESA-N 436.596 4.721 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225015895 KTLZAMXUISEKLO-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1F 225150645 MOADYYCKENOKCU-KRWDZBQOSA-N 430.951 4.888 0 40 IJAB O=C(CCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 225348118 SRMNQGPKGQRLTG-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 225378664 XEQQTALSXLLPOB-UXHICEINSA-N 440.584 4.529 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225443653 GZZYSBDYPPKITL-UXHICEINSA-N 445.003 4.874 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225611782 WJXGKRJXKCHTDV-JXFKEZNVSA-N 434.939 4.580 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1 225658468 YTLSOHHXSKOGFZ-SFHVURJKSA-N 433.017 4.763 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 225667227 KWGBKZANZIENQI-BTYIYWSLSA-N 436.930 4.883 0 40 IJAB CCOc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc2sc(N)nc12 226312560 QVZXTPOGOVPYRI-SECBINFHSA-N 426.325 4.990 0 40 IJAB Cc1ccc(CC(=O)N2CCO[C@@H](c3cccc(Nc4nc(C)c(C)s4)n3)C2)cc1C 257232990 GNFMZBKHLXDDLY-OAQYLSRUSA-N 436.581 4.658 0 40 IJAB CCC[C@H](C)NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408627198 YJBSWMRBHORQEX-AWEZNQCLSA-N 428.476 4.733 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1 408977850 FXMWAUOOXIUGGC-OAQYLSRUSA-N 428.941 4.697 0 40 IJAB O=C(Nc1ccc(Cl)c(Br)c1)[C@@H]1CCCN1C(=O)OCc1ccccc1 409004546 XOFVUWWXACJQPT-KRWDZBQOSA-N 437.721 4.842 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409391304 MRWDWFSOAADARS-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc2ccccc2c(O)n1)OCCO3 655956510 UAUPETZVIPOVKW-MRXNPFEDSA-N 430.504 4.740 0 40 IJAB O=C(Nc1ccccc1)c1cccc(C(=O)N(Cc2ccccc2)[C@@H](CO)C2CCC2)c1 1630955548 IGRBGTQBECELFC-VWLOTQADSA-N 428.532 4.742 0 40 IJAB Cc1ccc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)cc1 2087187287 KCVZKSDYEDBTDA-UHFFFAOYSA-N 426.448 4.660 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cc(C)ccc2C)c1C 868941 ZHQPJULXMUOTNT-UHFFFAOYSA-N 442.562 4.955 0 40 IJAB Cc1ccc(C)c(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c1 920056 YDKIUIZEOWXOBO-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cccnc2)Cc2cc3cccc(C)c3[nH]c2=O)c1 1224688 CYHBDNCGFKGSJW-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C 1362491 WEGKZMSPQYBDLV-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1 2400106 LFEFDEMJOBBSDK-FQEVSTJZSA-N 447.516 4.601 0 40 IJAB Fc1ccc(CN2CCC(c3nc4c5c6c(sc5ncn4n3)CCC6)CC2)c(Cl)c1 2787182 OKWUIADFEROFLP-UHFFFAOYSA-N 441.963 5.000 0 40 IJAB COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NCc2ccco2)cc1OC 8671766 XEPFTHMPJYJXAP-UHFFFAOYSA-N 449.532 4.762 0 40 IJAB O=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(COc2ccc(F)cc2F)c1 8782443 YSRZFBLHXDSIIX-UHFFFAOYSA-N 441.356 4.529 0 40 IJAB Cc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1C 8852047 YWQIILJXJYGMTB-UHFFFAOYSA-N 429.542 4.811 0 40 IJAB Cc1cc(N2CCCC2)ccc1NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 9216598 LSRYMBFOALMXNZ-UHFFFAOYSA-N 429.520 4.756 0 40 IJAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2ccc(C(C)C)cc2)N(CCCO)C3=O)cc1Cl 9242983 MJROCMIFQPULHE-QHCPKHFHSA-N 439.943 4.795 0 40 IJAB O=C(CNCCc1ccc(F)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9282851 LBGWKSIBRNOIOH-OAQYLSRUSA-N 425.891 4.582 0 40 IJAB CCCCSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(Cl)c(Cl)c1 9369076 BAKTWVBFVKMSRJ-UHFFFAOYSA-N 425.341 4.989 0 40 IJAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)n2n1 9512119 JHWPZYUYLVWIDJ-QGZVFWFLSA-N 445.592 4.548 0 40 IJAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)c(C)n1C 9545193 WQLNTWCQTODUMF-KRWDZBQOSA-N 431.561 4.936 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2cc(Cl)sc2Cl)cs1 9712659 CWGFHQHKJBHOFH-UHFFFAOYSA-N 433.363 4.834 0 40 IJAB COc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3cnc4ccccc4c32)cc1OC 9725375 MEDXFPWKMUWYSR-UHFFFAOYSA-N 438.487 4.907 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2ccc(NC(=O)c3cccs3)cc2)N2CCCC2)cc1 9767455 SMNHUSULSQCYEU-JOCHJYFZSA-N 449.576 4.576 0 40 IJAB CCN(Cc1ccccc1)C(=O)/C(=C\c1cccc(Br)c1)n1ccccc1=O 9805472 VGPWSOOWCLMJGB-LTGZKZEYSA-N 437.337 4.658 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1ccco1 9836096 SJHNDSWPNVJJOX-MRXNPFEDSA-N 436.512 4.560 0 40 IJAB CCC[C@H](C)NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10372326 HIQXXEDFWIFZDF-AWEZNQCLSA-N 443.396 4.878 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@H](c3nc(N4CCCCC4)ncc3-c3cccnc3)C2)cc1 12089354 FIXOSSUCKZZHHC-HSZRJFAPSA-N 441.579 4.857 0 40 IJAB CCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccccc2c1=O 12415709 CRJBFBWZKKVNDD-UHFFFAOYSA-N 443.326 4.521 0 40 IJAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl 12711131 VJMHEBNBQSVYOG-UHFFFAOYSA-N 440.975 4.866 0 40 IJAB CC(C)Cc1ccc(-c2cnc(CCC(=O)Nc3ccccc3N3CCOCC3)o2)cc1 12784021 FMVNIWAFSAQDSK-UHFFFAOYSA-N 433.552 4.948 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1S[C@H](C(=O)NC1CC1)c1ccccc1 12983562 LEBOPGAFHYMSLX-NRFANRHFSA-N 425.550 4.571 0 40 IJAB CCOc1ccccc1N1CCN(C(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)CC1 13120133 MHHGBPHJCFJUIH-IHWFROFDSA-N 446.682 4.737 0 40 IJAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CCCc4ccccc4)s3)CC2=O)cc1 13944474 BRLOSIXZXLOPEJ-IBGZPJMESA-N 434.565 4.582 0 40 IJAB COc1ccc(-c2cc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)ccc2OC)cc1 14076878 RQLOPBNNSBJKPC-FQEVSTJZSA-N 436.533 4.676 0 40 IJAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14411022 AUQHFRFOAFTIOT-SFHVURJKSA-N 432.611 4.512 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1Cc1ccccc1 15960163 WOHFBXTXMVKTNS-UHFFFAOYSA-N 434.561 4.623 0 40 IJAB O[C@@H](CNCc1cc(Br)ccc1OCc1ccccc1F)c1ccccc1 16477440 XOEDTCUWCRTWLQ-NRFANRHFSA-N 430.317 4.990 0 40 IJAB COCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1c[nH]c2ccccc12 16942936 ITCNYKNQDJUFSB-UHFFFAOYSA-N 426.929 4.701 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc2ccccc2s1 17100018 BESXKHSSPXSNJT-UHFFFAOYSA-N 436.356 4.503 0 40 IJAB COc1ccccc1CC(=O)N1CCC(c2noc3nc(C)cc(C(F)(F)F)c23)CC1 19569065 BJRAYPPZEIRATA-UHFFFAOYSA-N 433.430 4.507 0 40 IJAB C[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 19641793 RRMPMONTFVXXLA-XIRDDKMYSA-N 444.597 4.541 0 40 IJAB Cc1nc([C@H]2CCCCN2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccn1 19695827 FPTUEZNLYNQMBV-HSZRJFAPSA-N 445.542 4.526 0 40 IJAB O=C(CCc1ccc(Cl)cc1)N1CC[C@H](c2cc(COc3cccc(F)c3)[nH]n2)C1 19704646 CYLYIFFJCGSDDX-KRWDZBQOSA-N 427.907 4.730 0 40 IJAB O=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1cccc(Br)c1 20151799 ZVSLTIMJVIYPJO-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)cccc1-c1nc2ccccc2s1 21786888 RBMUCYUTBHNZRG-UHFFFAOYSA-N 427.485 4.506 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(Cc2ccccc2)CC1 21822210 QJRPQIFOPUODFD-AREMUKBSSA-N 429.564 4.501 0 40 IJAB O=C(Nc1ccccc1N1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 22408264 INZPAXMVCVJOAD-UHFFFAOYSA-N 435.549 4.730 0 40 IJAB C[C@@H](c1nc2ccccc2s1)N1CCN(Cn2nc(-c3ccccc3)[nH]c2=S)CC1 23849580 NBJQRPOORKWRMC-INIZCTEOSA-N 436.610 4.554 0 40 IJAB Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(NC(=O)c4ccco4)cc3)CC2)c(C)c1 24453473 TYLDPYGAYOJVPA-UHFFFAOYSA-N 430.504 4.884 0 40 IJAB COc1cc2c(cc1NC(=O)CCCn1cnc3ccccc3c1=O)oc1ccccc12 24690021 ABXAQESFICJVNP-UHFFFAOYSA-N 427.460 4.723 0 40 IJAB O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1nc2ccccc2s1 27937430 VPQBLZITZCZHKW-UHFFFAOYSA-N 445.264 4.790 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3cc(F)cc(F)c3)cc2)cc1 28663216 XJFQLORHSPXQQO-UHFFFAOYSA-N 425.435 4.666 0 40 IJAB COc1cccc(-c2nc(Cn3cnc4c(Cl)cc(Cl)cc4c3=O)cs2)c1OC 31637470 KMLFAWYPLXJTOL-UHFFFAOYSA-N 448.331 4.892 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 34933878 OGURALOAGDOGMX-UHFFFAOYSA-N 434.879 4.721 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3[C@@H](C(=O)NCCC(C)C)[C@H]2c2cccnc2)cc1 35225356 JQCWYXMBRPSKDQ-JWQCQUIFSA-N 443.547 4.738 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)sc2c1CCCC2 38857814 JOECXCRWQUUTGX-QGZVFWFLSA-N 444.572 4.793 0 40 IJAB Brc1ccc(-c2cn3c(COc4ccc5c(c4)OCO5)nnc3s2)cc1 45221591 YBRHQWVVVRJKTH-UHFFFAOYSA-N 430.283 4.528 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)N[C@@H]4CCc5ccccc54)CC3)ncn2)cc1 49401955 NOPPSBIQKRZCOS-XMMPIXPASA-N 442.563 4.851 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49581045 DRVKTQRCXNGEOJ-IBGZPJMESA-N 443.572 4.960 0 40 IJAB COc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2OC)cc1 67258895 DAIJEZKNJMMAMW-UHFFFAOYSA-N 434.517 4.704 0 40 IJAB Cc1cc(CSc2ccccc2C(=O)N2CCC[C@H](c3noc(C(C)C)n3)C2)on1 72232160 UDGMTVOYZFZLIM-INIZCTEOSA-N 426.542 4.802 0 40 IJAB COc1ccccc1OCCc1cc([C@@H]2CCN(Cc3cn(C)c4ccc(F)cc34)C2)n[nH]1 72371728 KGTNUBXYURYESP-GOSISDBHSA-N 448.542 4.660 0 40 IJAB CCC[C@@H](C(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)c1ccccc1 96585622 YRIWBOHHAVUTKK-KETZHDHUSA-N 426.513 4.562 0 40 IJAB CN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2C[C@]1(C)Oc1ccccc12 100755343 OKXRCYDUQMQLKK-CRRLPVGBSA-N 440.543 4.586 0 40 IJAB CC(C)Cn1c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)nc2ccccc2c1=O 102224048 CHBVXIOPLIQTHF-OSPHWJPCSA-N 427.614 4.572 0 40 IJAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)OCC(=O)Nc5ccc6c(c5)OCO6)(C4)C2)C3)cc1 102834886 IIXLLNUJYQTCIV-BXWMAURHSA-N 447.531 4.744 0 40 IJAB CCN1CC[C@]2(CCC1=O)C[C@H](NC(=O)c1oc(C(C)(C)C)cc1C)c1ccccc1O2 105698780 NTZRGWVGOPITLC-AFMDSPMNSA-N 438.568 4.910 0 40 IJAB CCOc1ccccc1N(CCCC(=O)Nc1cc(Cl)ccc1Cl)S(C)(=O)=O 222609603 LGEXLEKULSIMKX-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222853014 FGMJMJPAWPQNGY-IBGZPJMESA-N 445.003 4.976 0 40 IJAB CSc1ccc(S(=O)(=O)NCc2cccc3ccccc23)cc1NC(=O)C(C)C 222897272 WPYIGRJYGNTKSU-UHFFFAOYSA-N 428.579 4.635 0 40 IJAB CCc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 223198216 YVESCZMYWGERAJ-HKWRFOASSA-N 436.533 4.737 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223406626 YFRCAWIEOAMCRS-AREMUKBSSA-N 444.575 4.771 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 223446125 JKZMLZRVZBSHLR-FQEVSTJZSA-N 434.939 4.580 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 223631265 XEWPYSMXALIMLA-JOCHJYFZSA-N 442.625 4.651 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 223717042 VRTNQTPNOWEYOP-HSZRJFAPSA-N 438.612 4.953 0 40 IJAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H](CC)Oc3ccc4c(c3)CCCC4)n2)cc1 223721546 KSCBPHUGNDFEHF-HSZRJFAPSA-N 449.551 4.830 0 40 IJAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224558900 NMHKGYMBIVDKRP-CQSZACIVSA-N 448.903 4.686 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224729845 XZBLVDQYISVBHB-IBGZPJMESA-N 442.987 4.893 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225231953 JREBJNPVJDMPDD-QZTJIDSGSA-N 448.966 4.970 0 40 IJAB CC(C)c1nc(Cc2ccc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)cc2)no1 225873258 IHMXNSCVVKXYGP-UHFFFAOYSA-N 435.459 4.544 0 40 IJAB COc1ccc(-c2nnsc2C(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 225887256 WUYLEPBVXMKGNH-LLVKDONJSA-N 430.327 4.568 0 40 IJAB CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)c2cccc(Cn3cccn3)c2)n1 257280340 OKLUNMJEWHAWBL-HSZRJFAPSA-N 440.551 4.613 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccncc2)c1 409093967 BYKDGKGTZASUAS-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB Cc1ccc(OCCN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1 409098567 QQVOGMCPUDAOJL-QNGOZBTKSA-N 448.500 4.599 0 40 IJAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C)c1 605366158 MKJIPZSQWJVHNH-XQQXVUDOSA-N 438.593 4.620 0 40 IJAB O=C(O)C1CCC(CNc2nc3ccc(-c4ccn(CC5CC5)c(=O)c4)cc3s2)CC1 606241709 LCUPEZBPGVQFLN-UHFFFAOYSA-N 437.565 4.838 0 40 IJAB CCC(=O)N1Cc2ccccc2N(C(=O)CC)CC[C@H]2CCC[C@@H](C1)N2CCC(C)C 643577951 JGOYYBJNPHTGBR-PKTZIBPZSA-N 427.633 4.841 0 40 IJAB Cc1cccc(NC(=O)[C@@H](CCCCCCCCCN)NC(=O)C2CCC(C)CC2)n1 1505840666 NGJGFOCQJSCYCX-KITAHSCOSA-N 430.637 4.719 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2cccc(C)c2)c1C 676508 WMJLWUKPXXBWGC-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCCc2ccccc21 872542 UBSSBTXBSUZZIO-UHFFFAOYSA-N 430.327 4.571 0 40 IJAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 874889 JOQNLKHJHBHGKL-DENIHFKCSA-N 449.620 4.762 0 40 IJAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)OCc1ccccc1 977051 CEFMEUSKFDBHBA-UHFFFAOYSA-N 448.523 4.854 0 40 IJAB CC(C)(C)OC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1 1102285 GSAGMVLEDIQZQM-QGZVFWFLSA-N 430.298 4.691 0 40 IJAB O=C(c1ccc(Br)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 1359816 NQMIOJWYYBBDPV-OAHLLOKOSA-N 430.277 4.658 0 40 IJAB Cn1c(C(=O)NCc2cccs2)cnc1Sc1ncc(C(F)(F)F)cc1Cl 1388842 KKZWKHNAFGRURF-UHFFFAOYSA-N 432.880 4.630 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)CCCNC(=O)OCc3ccccc3)c(Cl)cc12 2393522 IXFHJTKQKDZMFY-UHFFFAOYSA-N 443.883 4.621 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1C 2616554 NDXBGMPELACHRZ-UHFFFAOYSA-N 449.511 4.591 0 40 IJAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(C)n1CCC1=CCCCC1 8391217 CWIVSDIOHNMUFC-SSOJOUAXSA-N 425.573 4.679 0 40 IJAB Cc1ccc(-n2nc3c(c2NC(=O)c2cccc(C(F)(F)F)c2)C[S@](=O)C3)c(C)c1 8918911 QCUDVRGUAZTONW-SSEXGKCCSA-N 433.455 4.523 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1cc(C)ccc1O2 8961334 FKISQXMDOJHVFC-UHFFFAOYSA-N 444.896 4.816 0 40 IJAB Cc1ccnc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4Br)nc32)c1 9061228 XCJFHHWQPJOZFW-UHFFFAOYSA-N 433.313 4.818 0 40 IJAB CCOc1ccc(-c2nc(CSc3nnc(-c4cccnc4)o3)cs2)cc1OC 9126239 SKKVSAMKHBBYMR-UHFFFAOYSA-N 426.523 4.955 0 40 IJAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccs3)C2)cc1 9382203 URJUIFFZHFHHMG-FQEVSTJZSA-N 439.562 4.501 0 40 IJAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 9634099 KYRNCDARCSGZDQ-KBPBESRZSA-N 433.913 4.851 0 40 IJAB COc1cccc2cc(-c3cc(=O)oc4ccc(OS(=O)(=O)c5ccccc5)cc34)oc12 9708075 CZBLQIKEUQXBQR-UHFFFAOYSA-N 448.452 4.983 0 40 IJAB biogenic Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(Cl)cc1 9855745 FIDHMLREPWILSK-UHFFFAOYSA-N 430.891 4.833 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1ccc(OC(F)F)cc1 9883713 SMDYFSSPQZJZLL-RUDMXATFSA-N 431.357 4.984 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2C)cc1 10329212 NYQGYMRFDAHDGM-UHFFFAOYSA-N 438.593 4.803 0 40 IJAB COc1cc(OC)cc(C2=NC3(CCCCC3)N(C(=O)c3ccc(F)cc3)C2=S)c1 10433621 BAMWROISNKAOQY-UHFFFAOYSA-N 426.513 4.776 0 40 IJAB CCCCNC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br 10473023 LZAVNQCDISFROU-UHFFFAOYSA-N 439.737 4.650 0 40 IJAB O=C(N(CCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 12376275 JBXSTHGVWRCDPH-UHFFFAOYSA-N 441.575 4.711 0 40 IJAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 12772635 LKXIUAGTIVNBON-NRFANRHFSA-N 431.460 4.559 0 40 IJAB CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)c(Cl)cc12 12884418 SZXLCQJZRUOPQX-AWEZNQCLSA-N 438.911 4.616 0 40 IJAB biogenic Cn1cnnc1CNc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 12929860 GTJQAQUGVUNHOG-UHFFFAOYSA-N 443.001 4.866 0 40 IJAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)s1 12987440 ZEJDGPFCFJVVHD-UHFFFAOYSA-N 431.920 4.551 0 40 IJAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccco2)c1 13025812 CGHVAZYAVURYGV-QFIPXVFZSA-N 438.549 4.792 0 40 IJAB Cc1ccc(C)c(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1 13042028 CLZLVVJGZMWDSZ-UHFFFAOYSA-N 431.945 4.690 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1nc(-c2ccc(F)c(F)c2)cs1 13112834 VRIOEZZBFLFWKU-UHFFFAOYSA-N 429.477 4.604 0 40 IJAB CCn1c(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)nnc1C1CC1 13127921 XJBJLCMYSIILAA-UHFFFAOYSA-N 444.564 4.759 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(Cc5ccsc5)CC4)cc3)o2)cc1 13128424 FWYLUQDKDMQWBG-UHFFFAOYSA-N 444.560 4.732 0 40 IJAB CC(=O)c1ccccc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1 13135085 XQKXVLJAZDXFAI-UHFFFAOYSA-N 428.535 4.553 0 40 IJAB O=C(c1ccccc1SCc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13680732 FSECYBSUPADGEP-UHFFFAOYSA-N 446.572 4.666 0 40 IJAB CC(=O)c1sc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)nc1-c1ccccc1 14228053 NPYXCDPYBXMHBR-SFHVURJKSA-N 439.512 4.545 0 40 IJAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 14771741 OLMBPOOQPGHLOI-UHFFFAOYSA-N 429.442 4.642 0 40 IJAB COc1ccccc1CN(C(=O)Nc1cccc(Cl)c1)c1nnc2n1CCCCC2 16769809 VABJEUMREPWYBZ-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 16780419 OVSUCPTWZNLXQR-UHFFFAOYSA-N 427.913 4.773 0 40 IJAB Cc1ccc(-c2nc(SCC(=O)c3ccncc3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 16847779 DBLSVPFACBUHQK-UHFFFAOYSA-N 449.557 4.588 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1 17094307 GRIVCUGAMVFAHC-UHFFFAOYSA-N 425.323 4.894 0 40 IJAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1 17096613 FSZBCUBKOJOGSL-UHFFFAOYSA-N 429.549 4.727 0 40 IJAB Cc1cc2c(cc1Cl)[C@H](O)CC1(CCN(C[C@H](O)c3c(C)[nH]c4ccccc34)CC1)O2 19125614 WSJFAQGUISZBKH-YADHBBJMSA-N 440.971 4.822 0 40 IJAB COc1cc(C)ccc1CN1CCCC[C@H]1c1nc(N(C)C)ncc1-c1ccncc1C 19134027 APVCZCYVCQMBSH-QHCPKHFHSA-N 431.584 4.957 0 40 IJAB CCCC(=O)N1c2ccc([C@H](O)CN3CCc4c([nH]c5ccccc45)[C@@H]3C)cc2C[C@H]1C 19501711 FJCOTXVZSZJLSV-FUMQJTLXSA-N 431.580 4.898 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)(C)C)n[nH]3)cc2n1 19522209 HCIDADCMQXBSKA-INIZCTEOSA-N 448.493 4.699 0 40 IJAB Cc1noc(C)c1C(=O)N1CC[C@@](Cc2ccc(-c3ccccc3)cc2)(C(=O)NC(C)C)C1 19579768 UETVHODPBGRWSP-MHZLTWQESA-N 445.563 4.558 0 40 IJAB COCC(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(-c3ccc(F)cc3)cc2)C1 19592991 ARSCLKAEHBOKHS-KCWPFWIISA-N 447.554 4.604 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3nc(SC)nn3[C@H]2c2ccc(Cl)cc2)cc1 20583549 QLMLQIGTFPVHGR-SFHVURJKSA-N 441.944 4.590 0 40 IJAB CCc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc1 21156792 UKMXBNULGXKWJS-UHFFFAOYSA-N 428.492 4.788 0 40 IJAB CCOc1ccc(Br)cc1CNn1c(-c2ccccc2OC)n[nH]c1=S 22111120 YZOWIOQWUSVWJC-UHFFFAOYSA-N 435.347 4.521 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)Cc1nc(N)c2c3c(sc2n1)CCCCC3 23038235 PUKNGFDKFNTEHR-UHFFFAOYSA-N 437.613 4.702 0 40 IJAB O=C(Cn1cnc2c(-c3ccc(Cl)cc3)csc2c1=O)NCCCc1ccccc1 23126769 BTUYXXZEMTUWAP-UHFFFAOYSA-N 437.952 4.527 0 40 IJAB O=C(Cc1csc(-c2ccco2)n1)NCCSCc1ccc(Br)s1 30201595 PQPVKADDOMNWTF-UHFFFAOYSA-N 443.413 4.819 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1Br 30755053 BGXYQRIDCKRSLT-OAQYLSRUSA-N 446.366 4.834 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)N1CCC[C@H]1c1nnc2ccccn12 31503247 HDAUYAFJHFDWNW-NRFANRHFSA-N 428.561 4.916 0 40 IJAB O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1Cc1noc(-c2cccs2)n1 31626544 KJRXFXRONAHMSE-UHFFFAOYSA-N 426.910 4.938 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccc(F)c(Br)c1)CC(O)=N2 32103233 QTUCYAFMEVGIGZ-SNVBAGLBSA-N 436.672 4.649 0 40 IJAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 33722181 WTGBEIRMDWFGDL-YVLHZVERSA-N 434.876 4.553 0 40 IJAB Cc1nc(COc2ccccc2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 36107942 YFXNZQIEDPWYFH-UHFFFAOYSA-N 427.957 4.646 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)/C=C/c4cccs4)c3)o2)cc1 39765679 AELHHEAAXSDIFR-VAWYXSNFSA-N 446.488 4.711 0 40 IJAB CCc1nn2c(nnc3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c1-c1ccc(F)cc1 40391641 DMEFTTWOAOFQIG-UHFFFAOYSA-N 433.874 4.509 0 40 IJAB Cc1cn2c(=O)cc(COc3ccccc3NC(=O)c3cccc(Cl)c3)nc2s1 41085768 WXKMVWRQVDSEJF-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44903468 OVNFRSYNFITRLO-UHFFFAOYSA-N 446.878 4.537 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44904179 IUMPAFUCGFSLET-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57279046 HTOMAXMCEFAVHY-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB Cc1ccc(N2CCN(Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)cc1 57427871 APLPLCJMFXDLID-UHFFFAOYSA-N 440.547 4.946 0 40 IJAB O=c1n(Cc2ccc(Cl)cc2)nc2nnc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n12 57742621 WVBXEJOMAPALBT-UHFFFAOYSA-N 449.848 4.600 0 40 IJAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N(Cc1ccccn1)c1ccc(F)cc1F 62580637 DHEBCXAECPZAED-UHFFFAOYSA-N 448.473 4.951 0 40 IJAB O=C(O)Cc1csc(NC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)n1 62715577 ALZPCSIPZXMVBV-JXMROGBWSA-N 428.897 4.655 0 40 IJAB CC(C)(C)OC(=O)NCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2CCC2)nc1 72215426 ZSTLSZVWEPPOKB-UHFFFAOYSA-N 433.549 4.863 0 40 IJAB CC[C@@H](NC(=O)Nc1ccc(OC)cc1)c1noc(-c2cccc(Br)c2)n1 72275180 UZPSMOKDNMEYRH-MRXNPFEDSA-N 431.290 4.781 0 40 IJAB CC(C)Oc1ccc2ccccc2c1CN1CCCc2cc(S(=O)(=O)N(C)C)ccc21 84622044 UWLZFAFOYNKHHF-UHFFFAOYSA-N 438.593 4.830 0 40 IJAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1ccc2ccccc2c1 102722061 NPFRISRZXQKFFD-CCDWMCETSA-N 436.467 4.597 0 40 IJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)OC(C)(C)C)[C@H](C)OC(C)(C)C 109012227 LNMFVVSPTMXWJC-ZQIUZPCESA-N 430.010 4.851 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccc(C)cc1C 222637910 HDCCCOPENXFAHQ-QFIPXVFZSA-N 430.614 4.734 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1C 222808929 SGZQRGGFIRTWDU-GOSISDBHSA-N 430.976 4.668 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(SCC(=O)NCCC2=CCCCC2)cc1 223394120 JFSPADVMYQIRBD-UHFFFAOYSA-N 444.622 4.611 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223558931 DGTPNIOWGVZJEX-NRFANRHFSA-N 438.612 4.739 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 223628770 UOCUEHLDACRDAA-OAQYLSRUSA-N 430.976 4.613 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C 223977336 RLTOTWJAPNYWIM-RUZDIDTESA-N 444.575 4.540 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 224146703 XINIDPZFKVVHNI-HSZRJFAPSA-N 442.600 4.925 0 40 IJAB COc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1 224560962 IHGANOFFVRGKOH-BJKOFHAPSA-N 441.560 4.512 0 40 IJAB CCc1ccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1 224748217 GCISVNXOXQJTAY-UHFFFAOYSA-N 436.577 4.686 0 40 IJAB Cc1ccc(N(C)C(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1C 225850369 JPJZZCINRRRVCJ-LJQANCHMSA-N 434.561 4.720 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@](O)(c1ccsc1)c1ccco1 253471830 FXFWHJPICPBOPA-OAQYLSRUSA-N 428.897 4.624 0 40 IJAB CC(C)[C@@H]1C[C@@]2(CCCN2Cc2ccc(S(C)(=O)=O)cc2)CO[C@H]1c1ccc(F)cc1 257228790 FVFVOYJQGITHRH-SDHOMARFSA-N 445.600 4.998 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nnc2-c2ccccc2O)c(C)c1 408545026 NLYHGODZNJJCHG-UHFFFAOYSA-N 436.581 4.607 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408641922 LKDVXZZSFHGLSS-QGZVFWFLSA-N 428.916 4.679 0 40 IJAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 408693307 NKYROVATXIRQAP-UHFFFAOYSA-N 444.597 4.637 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(C)c(C)c3)n2)c1 408696511 BWMFAVGFHKKIJA-UHFFFAOYSA-N 446.482 4.960 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(Oc2ccccc2)cc1 409027596 MIUDNFSEXOZGQN-UHFFFAOYSA-N 448.903 4.676 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)c1 409133304 SBCYWDBTIIEZFT-UHFFFAOYSA-N 445.386 4.901 0 40 IJAB CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)ccc1C 409178615 HBTIABCXEPMLKM-UHFFFAOYSA-N 445.471 4.521 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc12 409245587 WEJZIQDGLVWLSR-RGVLZGJSSA-N 436.464 4.663 0 40 IJAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c1OC 409344406 JDRLBHMGGQVRQN-XDHOZWIPSA-N 440.521 4.502 0 40 IJAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CC[C@@]4(CCc5ccccc5O4)C3)c12 578494753 MCWASHKEWCDOIU-MHZLTWQESA-N 438.531 4.554 0 40 IJAB O=C(CCc1ccccc1)N[C@H]1CCC12CCN(C(=O)c1cnc(Cl)cc1Cl)CC2 1565553572 DOTBTVRHRGNLSS-IBGZPJMESA-N 446.378 4.522 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)NC[C@@H](c2cccc(C(F)(F)F)c2)N(C)C)cc1 1681849059 ZWLQKSARZCPCMU-SFTDATJTSA-N 435.490 4.863 0 40 IJAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OCCCN5CCCC5)c4)OCC[C@@]31C2 1848354571 OXXYIRVYPCCNMH-DLZMYDBFSA-N 440.628 4.570 0 40 IJAB Cc1cc(OC[C@]2(O)CCCN(C(=O)Cc3cccc(Cl)c3)CC2)cc(C)c1Cl 2037912516 NEGSACHXOADKOF-QHCPKHFHSA-N 436.379 4.975 0 40 IJAB O=C1S[C@H](Nc2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1 969728 MCHBTSZWZBXBOE-ZDUSSCGKSA-N 442.132 4.850 0 40 IJAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccccc1 2245104 QQGSYKHQJGEPAC-UHFFFAOYSA-N 427.895 4.739 0 40 IJAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 2439294 PLFLNJOMSNPPGN-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB N#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 2620075 JJUYLPHBWKDPGK-NKFKGCMQSA-N 439.515 4.648 0 40 IJAB CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1OC)Nc1ccccc1-2 2742071 BUBIDQVHEIDPBH-FQEVSTJZSA-N 440.525 4.570 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1 3327661 HZQWFWDPDCWYJP-UHFFFAOYSA-N 447.535 4.573 0 40 IJAB O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NC(c1ccccc1)c1ccccc1 3370782 LTQGVNQRAUMFII-UHFFFAOYSA-N 429.394 4.648 0 40 IJAB O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cc(-c2cccs2)nc2ccccc12 8824703 ZJOZXDGLSYTPTO-UHFFFAOYSA-N 441.512 4.757 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1 9126847 OVZLXCSFSOOWDT-UHFFFAOYSA-N 432.343 4.887 0 40 IJAB COc1cc([C@@H]2c3cccn3CCN2C(=S)Nc2ccccc2C)cc(OC)c1OC 9391177 DBNZEWUGECIVEE-JOCHJYFZSA-N 437.565 4.624 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CSc2nc(C)cc(C)n2)n3C)c1 9421489 AGHNXSKHXMROQO-UHFFFAOYSA-N 447.564 4.598 0 40 IJAB C[C@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1ccccn1 9453204 QWYBXJLLRSPURV-HNNXBMFYSA-N 434.879 4.592 0 40 IJAB COCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)oc2ccccc12 9583579 COLFSCJYAQBNHD-UHFFFAOYSA-N 434.414 4.687 0 40 IJAB COCCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 9952840 HRAZGXFUFUITRZ-UHFFFAOYSA-N 431.945 4.619 0 40 IJAB COc1cccc(CN(C(=O)CSc2nncs2)C23CC4CC(CC(C4)C2)C3)c1 10416824 UVEWUESGXRWICV-UHFFFAOYSA-N 429.611 4.636 0 40 IJAB Cc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2ccccc2)cc1 11196711 VRWRVNQQPDHULF-UHFFFAOYSA-N 428.561 4.694 0 40 IJAB COc1cc2nc(SC[C@H]3CCCO3)n(CCC3=CCCCC3)c(=O)c2cc1OC 11597380 RREJPLCGODOTJW-QGZVFWFLSA-N 430.570 4.575 0 40 IJAB O=C(/C=C/c1ccc(I)o1)N[C@H](c1ccccc1)c1cccs1 12264958 VFAQKGVNNYISCH-SXAWMYDMSA-N 435.286 4.865 0 40 IJAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)c3ccoc3C)c2)c1 12536002 FPRDVGPWPGZCEJ-UHFFFAOYSA-N 449.326 4.712 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)c1 12759833 KIMDKRROLHJJTG-MBSDFSHPSA-N 430.552 4.753 0 40 IJAB Cc1cc(C)c(NC(=O)CCCS[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 13023879 HLTCSMGDDDOHQO-SFHVURJKSA-N 442.581 4.862 0 40 IJAB COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 13141776 VLENDPVUQJMHFF-UHFFFAOYSA-N 433.085 4.560 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(C)cc(C)c3cc2CC)n1 13503584 LCRKSJCZMMVBQZ-UHFFFAOYSA-N 443.594 4.707 0 40 IJAB CC(C)(C)n1nnnc1[C@@H](c1cccnc1)N(CCc1ccccc1)Cc1cccs1 13561899 IIOVCCYROLHMLQ-JOCHJYFZSA-N 432.597 4.719 0 40 IJAB CCCCOc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 13561950 XHSRLEQLLBFVII-UHFFFAOYSA-N 435.490 4.645 0 40 IJAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN(Cc2ccccc2)CC(F)(F)F)C1=O 14189781 MUNACASYBPQNEE-HSZRJFAPSA-N 441.453 4.629 0 40 IJAB COc1cc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCc1c(C)noc1C 18047767 GBVUHAOWATZLOZ-MRXNPFEDSA-N 446.507 4.556 0 40 IJAB CCc1cc(C(=O)N2CCO[C@@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)cs1 19522123 LBQMUVKTDAXQJD-MRXNPFEDSA-N 437.443 4.593 0 40 IJAB Cc1[nH]c2ccc(F)cc2c1[C@@H](O)CN1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 19581412 MQFGQROXBBIDHV-SFTDATJTSA-N 444.934 4.653 0 40 IJAB Cc1c(CCNC(=O)c2sc3ccccc3c2[C@H]2CN(C)CCO2)c2ccccc2n1C 19696735 DSYKAKBCLHBGOF-JOCHJYFZSA-N 447.604 4.677 0 40 IJAB COc1ccccc1-c1nnc(CSc2nc(-c3ccc(Br)cc3)n[nH]2)o1 19927918 XZQZOLPYCIUGFW-UHFFFAOYSA-N 444.314 4.585 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)c1ccccc1 20239576 GARFEPVGFKUCOH-UHFFFAOYSA-N 448.466 4.924 0 40 IJAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1 22917869 HSMGNJFIAORGRB-DEOSSOPVSA-N 449.620 4.963 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2ccccc2C(C)C)cs1 30623006 ZTXOGAFWFNDBFJ-UHFFFAOYSA-N 438.549 4.878 0 40 IJAB C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)c1ccccc1Cl 32945467 YWFSSWKMZRUIDT-QWHCGFSZSA-N 435.908 4.972 0 40 IJAB Cc1nc(COc2ccccc2C(=O)N[C@H](C)C(c2ccccc2)c2ccccc2)no1 33178324 QWPNXOVZLURDPU-GOSISDBHSA-N 427.504 4.907 0 40 IJAB Cc1cccc(NC(=O)COc2ccccc2-c2noc(COc3ccccc3C)n2)c1 33325000 ZOWXHMNAGXMQLP-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(NCCn2cc(Br)cn2)n1 36612855 HWCZRDZKLNJWOS-UHFFFAOYSA-N 446.658 4.887 0 40 IJAB COc1ccc(-n2nc(C)c3c(C(=O)N[C@H]4CCCc5ccccc54)cc(C)nc32)cc1 36615829 PRRXDPZZNISWDE-QHCPKHFHSA-N 426.520 4.853 0 40 IJAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 39763914 AOJMVORAJLXGTN-UHFFFAOYSA-N 427.976 4.673 0 40 IJAB Cc1nn(C)c2ncc(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)cc12 40040249 AJKYJOTVPFQJLZ-UHFFFAOYSA-N 428.521 4.698 0 40 IJAB CCOc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 44320436 WPYSBWVXAWVARH-DEOSSOPVSA-N 431.488 4.620 0 40 IJAB COc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN(C5CCCCC5)C4)nc32)cc1 72355728 GTNUNDISZGCWOR-OAQYLSRUSA-N 448.611 4.785 0 40 IJAB Cc1ccc(Nc2nccc([C@@H]3CCCN(C(=O)CCCN(C)c4ccccc4)C3)n2)nc1 72378101 QBDJKQFDQMZZCE-OAQYLSRUSA-N 444.583 4.546 0 40 IJAB COC[C@@H](C)N(Cc1ccccc1F)C(=O)c1cc(-c2ccncc2)c2cnccc2n1 72390610 RHRDCSLIXPVMKW-QGZVFWFLSA-N 430.483 4.508 0 40 IJAB COc1cccc([C@H](C)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cnn(C)c2)c1 79014750 YRGQISLQRVDPMH-HNNXBMFYSA-N 432.446 4.654 0 40 IJAB Cc1cc2nc(-c3ccc(CNC(=O)c4cccc(N5CCOC5=O)c4)cc3)[nH]c2cc1C 79050850 KEUYNZUVDGSVCR-UHFFFAOYSA-N 440.503 4.733 0 40 IJAB Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c(C)n1-c1nccs1 89580148 MAEZRAUDNWTSDX-FUHWJXTLSA-N 435.471 4.518 0 40 IJAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1cccnc1 95116843 VOUJVHDOBMWBHK-QFIPXVFZSA-N 442.906 4.941 0 40 IJAB Cc1nc(Cn2cc(-c3nc(C(=O)N(C)c4ccccc4)c4ccccn34)nc2C)cs1 96155122 SJIKHJPCPYGVSU-UHFFFAOYSA-N 442.548 4.596 0 40 IJAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccccc3)[C@@H]12 102698278 WZXSHYSANSVRRC-KKUMJFAQSA-N 446.347 4.713 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 222887867 QEYHPZKBVHGATL-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 223362700 FDSUBXMGHZXLFT-VXKWHMMOSA-N 445.500 4.806 0 40 IJAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 223648053 MTTFPZBMOFOLEP-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccc(C(C)C)cc2)cc1 223736200 YXYIAOAVDNHZBS-BWAHOGKJSA-N 446.547 4.932 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1C 224055239 NIGJUVZFNFJYGX-UHFFFAOYSA-N 436.577 4.740 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 224304316 PEQDAUOBBRUNCM-LJQANCHMSA-N 436.527 4.547 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)cc(C)c3C)cc2)cc1 224552988 JOTZSCHYMHKRJF-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(Cl)c2Cl)cc1Br 224886071 FHKIQWSZCLEVGY-UHFFFAOYSA-N 425.131 4.590 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1Cc1cccnc1 225007836 MNGSATQYTLNWLP-ZEQRLZLVSA-N 431.609 4.858 0 40 IJAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 225022311 XSSOLRTVVMXDHF-DNQXCXABSA-N 431.609 4.853 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 225198768 GYPQMJLLPBZKDL-LJQANCHMSA-N 442.575 4.836 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 225390107 KYUGLOPGIVVHGC-OAQYLSRUSA-N 449.016 4.774 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1(c2ccc3c(c2)OCO3)Cc2ccccc2C1 225945434 UOXHIHWYLVSPMT-UHFFFAOYSA-N 441.405 4.989 0 40 IJAB Cc1cc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)no1 257201369 AHKBHDKEBACZBV-FXAWDEMLSA-N 430.932 4.808 0 40 IJAB Cc1ncsc1-c1nnc([C@H]2CC[C@H](CNC(=O)c3cc4cc(F)ccc4[nH]3)CC2)o1 257307903 TUPWTBAXOVIIMZ-HDJSIYSDSA-N 439.516 4.826 0 40 IJAB Cc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)c2c(C)noc2n1 257322995 WIIOFBMJMMGFRE-FQEVSTJZSA-N 434.471 4.925 0 40 IJAB CC1(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)CC2)CCN(c2ncccn2)CC1 257323247 WJHXFSOCTRQPJN-OAQYLSRUSA-N 443.595 4.503 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O 260926373 ISMDQQJGBZOYQK-IFMALSPDSA-N 430.614 4.651 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)O)n[nH]1 408632163 OGVMUMMFLYETSZ-ZHZULCJRSA-N 439.537 4.953 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N(C)C)cc1 408774357 VGAQSEYUBVTYNE-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB COC(=O)C(=Cc1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1)C(=O)OC 409046740 LUGMMNYHHSZGEA-UHFFFAOYSA-N 429.683 4.955 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409215344 ZJPCVSRDDGVGPA-JAIQZWGSSA-N 443.496 4.640 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 409410770 POVWOQWXYNXFKU-GOSISDBHSA-N 440.590 4.939 0 40 IJAB Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@H](c5ccccc5)[C@@H]5CCC[C@@H]54)c3)cc21 521086492 RYQBEUAQQCDSMZ-ZRBLBEILSA-N 438.531 4.749 0 40 IJAB CC[C@H](NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)[C@H](c1ccc(C)cc1)n1cncn1 533744605 QRXYDSIMRVQZQE-GMAHTHKFSA-N 449.942 4.622 0 40 IJAB Cc1nc2cc(C(=O)N3C[C@H](c4ccccc4)[C@H]4COCC[C@H]43)ccc2n1-c1ccccc1 557563503 MNABSXVMBAJZDF-DGWZTRNLSA-N 437.543 4.979 0 40 IJAB C[C@@H]1CN(C(=O)C[C@H]2CC(=O)Nc3ccccc32)c2ccccc2N1Cc1ccccc1 1124133075 HSBGAGKIMAMZSL-TZIWHRDSSA-N 425.532 4.944 0 40 IJAB CC[C@@H](NC(=O)Cc1sc(-c2cccs2)nc1-c1ccccc1)[C@H](O)C(F)(F)F 1137930765 BKQSWNXDTPNOSA-ACJLOTCBSA-N 440.512 4.899 0 40 IJAB Cc1ncc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)s1 1561890817 XFKINCDYKFDLIJ-SFHVURJKSA-N 437.384 4.624 0 40 IJAB COc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc(OC)c1OC 1025132 RHMTTXRRELTMRL-UHFFFAOYSA-N 425.868 4.849 0 40 IJAB COc1cccc(-n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nnc2-c2ccco2)c1 1329478 LCMGIPSOZKZFJB-MRXNPFEDSA-N 446.532 4.606 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc(F)cc1 1365883 AFCUZTNYEWEPJI-QGZVFWFLSA-N 428.451 4.973 0 40 IJAB COc1cccc(Oc2c(C)oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)c1 2107532 HKTORJMPOVFCAU-UHFFFAOYSA-N 446.411 4.850 0 40 IJAB biogenic CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2265495 AWKKJVTWVCNWLC-UHFFFAOYSA-N 433.986 4.741 0 40 IJAB CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 2488052 MFYQVQPXLDWBJP-JOCHJYFZSA-N 430.342 4.574 0 40 IJAB CSc1nnc(C(F)(F)F)n1NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1 2794689 YFJKNDYRBBAXRF-UHFFFAOYSA-N 446.838 4.537 0 40 IJAB C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@](C)(C(=O)O)[C@@H]1C[C@H]1Nc2ccccc2C1=O 4707574 YUEVLHIQVRSRGA-VVPFOKDGSA-N 425.569 4.748 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)cc1OC 8844359 QISQYNCCUFHWJI-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB COc1cc(C(=O)N[C@@H](C)c2cccnc2)cc(Br)c1OCc1ccccc1 8861414 TWHAFTCFUKIGOX-HNNXBMFYSA-N 441.325 4.923 0 40 IJAB COc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 8862379 PEAZTDZMHZXDJQ-KRWDZBQOSA-N 430.533 4.761 0 40 IJAB CCc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3[C@H](C)COC)n2)cc1 8942023 XWVDZQHHBXICHC-OAHLLOKOSA-N 436.537 4.509 0 40 IJAB O=C(CSc1nncn1-c1ccccc1)N1c2ccccc2OC[C@H]1c1ccccc1 8965724 LGIWCEVRPJFVEM-NRFANRHFSA-N 428.517 4.526 0 40 IJAB COc1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1OC 8987445 QDGZQVKJVUSOMH-UHFFFAOYSA-N 431.467 4.626 0 40 IJAB Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 9064592 NDTUIGOOOCCQIU-UHFFFAOYSA-N 445.500 4.701 0 40 IJAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)C2=O 9125535 PARSKXVQERUORN-WNSKOXEYSA-N 441.915 4.572 0 40 IJAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C)cc1 9284849 RCFOHCNGJLNNNV-UHFFFAOYSA-N 426.517 4.581 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1Cl 9491696 NNWOUOOPYNHSJQ-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(C(=O)c2ccccc2)cc1 9767378 XLWNKAHSKYDZDS-UHFFFAOYSA-N 443.528 4.616 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1cc2ccccc2o1 9778446 OSMDSPUVIYEDMN-CQSZACIVSA-N 438.578 4.981 0 40 IJAB Cc1ccccc1-n1nnnc1SCC(=O)c1cc(C)n(CCc2cccs2)c1C 9875710 ONRBHOLQUUTRLR-UHFFFAOYSA-N 437.594 4.668 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)NCc3cccc(NC(=O)C4CC4)c3)cc12 10765157 CMLNVPWRHPQGFB-UHFFFAOYSA-N 430.533 4.674 0 40 IJAB Nc1c(C(=O)Nc2ccc(Br)cc2)c2ccccn2c1C(=O)c1ccccc1 12342070 RSMAVDCAOKYFBR-UHFFFAOYSA-N 434.293 4.767 0 40 IJAB CN(C(=O)CSc1nnc(CSc2nc3ccccc3s2)n1C)C1CCCCC1 12600206 GEHHGUKBNDZKOG-UHFFFAOYSA-N 447.655 4.600 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1 13127271 CLWUXKMSFRDJQH-OALUTQOASA-N 431.521 4.747 0 40 IJAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(Cl)ccc1OC)OCO3 13503613 YXILNHAKOZQWGO-UHFFFAOYSA-N 430.913 4.919 0 40 IJAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14122459 LCNNINGFYZCDPQ-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1 14291123 HCCVWWVGJSTXRT-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)c(C)c1 14387783 VAFKZLCTXOMKRF-GOSISDBHSA-N 449.016 4.543 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CSc2ccc(Br)cc2)c(OC)c1 15829820 LJHLJIQXGGTLGK-GOSISDBHSA-N 436.371 4.922 0 40 IJAB COc1cc(F)ccc1C(=O)CN(C1=NCCCS1)c1ccc(Br)cc1 16769710 ITEOUQJACVTCLC-UHFFFAOYSA-N 437.334 4.779 0 40 IJAB C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1 17097874 GASSWWDERYYRIK-AWEZNQCLSA-N 432.387 4.955 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 18276874 ZYDJPRLMRSWXCA-QFIPXVFZSA-N 448.544 4.632 0 40 IJAB Cc1cc2occ(CC(=O)N3CCO[C@@H](c4nc(-c5ccccc5C)no4)C3)c2cc1C 19237506 AGBWQGNHSGXGQH-JOCHJYFZSA-N 431.492 4.551 0 40 IJAB CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@@H]2CC=CCC2)C1 19526169 MWZHZYKFEHCXQY-LXFBAYGMSA-N 445.607 4.735 0 40 IJAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)COc2ccccc2)n1 19689643 DTLCXJXNFUYKAD-NRFANRHFSA-N 436.943 4.606 0 40 IJAB NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)c2cccc(F)c2)CC1 19700091 RCCLWZDYVDMKSG-UHFFFAOYSA-N 434.486 4.582 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccc4c(c3)CC(C)(C)O4)C2)ncc1C(=O)N1CCCCC1 19763351 ZAGZVZIJUGTULT-OAQYLSRUSA-N 448.611 4.504 0 40 IJAB CC[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1 20488365 ANKJUFICRKREKB-QHCPKHFHSA-N 440.540 4.673 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1 20733281 MQONJGVZZCIUQK-QGZVFWFLSA-N 430.386 4.749 0 40 IJAB Cc1ccc(-c2ccsc2C(=O)OCC(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1 22202483 LWSHEQUUZPALRE-QFIPXVFZSA-N 445.544 4.520 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 22316995 ZGMCMLHOTWILSJ-RUZDIDTESA-N 448.588 4.693 0 40 IJAB COc1cc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)cc(OC)c1OC 24759385 WZKTYYKENPMGMC-UHFFFAOYSA-N 434.330 4.925 0 40 IJAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc(NC(=O)c2cccs2)cc1 24976303 ALRIIIMBDLDHJO-GOSISDBHSA-N 425.579 4.629 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cc2c(F)cccc2Cl)cc1 25067180 QHDRZKKTEHTQTR-UHFFFAOYSA-N 440.902 4.641 0 40 IJAB Cc1cc(C)c(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 26781374 OXUOQOOIJIPJBD-HHHXNRCGSA-N 444.619 4.759 0 40 IJAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1 31632191 MDBRGTDDAWXHMI-VWLOTQADSA-N 443.528 4.592 0 40 IJAB Cc1csc(=O)n1CCCC(=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 32837267 KXNLRRAXRDSDMZ-UHFFFAOYSA-N 432.492 4.829 0 40 IJAB CCCCc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 33380510 YAZMEOCBOBTNBG-ZDUSSCGKSA-N 429.369 4.642 0 40 IJAB CN1CCc2c([nH]c3ccccc23)[C@H]1CC(=O)C[C@@H]1c2[nH]c3ccccc3c2CCN1C 35877368 STCPBUYCVAARLB-JWQCQUIFSA-N 426.564 4.757 0 40 IJAB biogenic CCOC(=O)c1c(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)sc2c1CCCC2 44787078 JOECXCRWQUUTGX-KRWDZBQOSA-N 444.572 4.793 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(C)c(C)c1 57428476 AAUSJMALIBAGTL-KRWDZBQOSA-N 441.622 4.947 0 40 IJAB CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)CCC2CCCC2)C1 57775212 XZEDUYSYFGFNPW-AREMUKBSSA-N 437.584 4.599 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CCOc1ccc(F)cc1 57991747 CAYWANYUAODGPV-UHFFFAOYSA-N 429.923 4.768 0 40 IJAB Cc1csc(NC(=O)C2CCN(C(=O)c3ccc(C4SCCCS4)cc3)CC2)n1 58406301 UUUQYUKRKDJTRX-UHFFFAOYSA-N 447.651 4.811 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21 65113460 FMQNBVMXCQAWQJ-UHFFFAOYSA-N 448.910 4.501 0 40 IJAB Cc1cc2c(cc1CN1CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C1)OCO2 72330435 IZPLPUKKDKKGOC-KOSHJBKYSA-N 449.576 4.564 0 40 IJAB CCOc1ccccc1COC(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1 89969569 JETOTUQOUNYZNP-UHFFFAOYSA-N 439.533 4.658 0 40 IJAB C[C@H](Cc1cccs1)C(=O)Nc1ccccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 96011779 BZQYVHIFEWGOOC-IAGOWNOFSA-N 429.586 4.987 0 40 IJAB O=C1[C@@H]2C[C@@H](CN2Cc2ccc3ccccc3n2)Oc2ccccc2N1Cc1ccccc1 96111774 ZYRNDSIDFRECEW-OZXSUGGESA-N 435.527 4.804 0 40 IJAB biogenic,in-vitro COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1 96335931 ROYPCJGGUNVCCY-REWPJTCUSA-N 447.874 4.987 0 40 IJAB COc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(C)c(C)c2)c1 97898297 WIUVJGJFVMCJCU-WCTVFOPTSA-N 443.503 4.739 0 40 IJAB O=C(NCCCc1nc2ccccc2s1)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 107350123 ZLUOUMKUVOBBAS-HJNYFJLDSA-N 447.604 4.819 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 222900361 FLLLXSXIAXZEPG-MRXNPFEDSA-N 434.552 4.530 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 222901413 JPXSREJGLCPEFH-JOCHJYFZSA-N 447.044 4.948 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)cc(C)c1 223270265 CLYDBIDTYVERBI-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 224386834 QMBMPYCSDYLVQY-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB CN(Cc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224490231 GTABDODBLVGWFC-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(C)c(C)c1 224592081 NPHGVSLUDICIEC-VWLOTQADSA-N 436.596 4.721 0 40 IJAB COc1ccc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)cc1OC 224878264 KLRHGMCHWNTOJX-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1Cl 225009855 KZPLSXOPPLEABB-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225630398 KRHWELQXMOSYTA-INIZCTEOSA-N 437.367 4.623 0 40 IJAB COc1cc2ccccc2cc1C(=O)Nc1cc(Br)c2nc(NN)sc2c1 226313842 IDSRDOHQUFRDSO-UHFFFAOYSA-N 443.326 4.759 0 40 IJAB COc1cc(-c2nnc(N)o2)cc(Br)c1OCc1cccc2ccccc12 226325578 BLFCOTRZGGWCIX-UHFFFAOYSA-N 426.270 4.822 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(OC)c3)o2)s1 257203347 APPFPMDRTWJAQL-LJQANCHMSA-N 440.569 4.838 0 40 IJAB NC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)CCc2ccccc2)CC1 257252968 JWYLLTUWMZGTQL-UHFFFAOYSA-N 432.589 4.685 0 40 IJAB Cc1ccc(N2CCN(C(=O)c3nc(-c4ccn(C(C)C)c4)n4ccccc34)CC2)cc1 306132708 LPUUQFUDBPVPPX-UHFFFAOYSA-N 427.552 4.655 0 40 IJAB COc1ccccc1NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408697415 HEGJXNSPJNOSFE-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB CCOc1ccc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OCC 408977102 VCNMQLOEYPGLBO-GOSISDBHSA-N 427.551 4.920 0 40 IJAB CCc1ccccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc(C)cc1 409027269 DRTMDBMCLDUABX-UHFFFAOYSA-N 440.609 4.759 0 40 IJAB COc1ccc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 409144123 IGLZQEONDSYCMT-INIZCTEOSA-N 440.746 4.918 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 409349505 QNUPPZHVIGKFMU-UHFFFAOYSA-N 432.549 4.841 0 40 IJAB Cc1ccc(NCCCNC(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)nc1 514091931 ZSWQGDSWAKVXGP-UHFFFAOYSA-N 427.936 4.576 0 40 IJAB O=C1CCCC[C@]2(CN(Cc3ccccc3OCc3ccccn3)C[C@H]2c2ccccc2)N1 585261697 PFCMIPVUIUHRLD-LBNVMWSVSA-N 441.575 4.689 0 40 IJAB Cc1nc2n(n1)C[C@H](NC(=O)c1c3c(nc4ccccc14)/C(=C\c1ccccc1)CCC3)CC2 589084603 UUDLBZMUGUAOOM-OYQOIYBLSA-N 449.558 4.756 0 40 IJAB CCOC(=O)c1cnn2ccc(NC(=O)[C@@H](Oc3ccccc3CC)c3ccccc3)cc12 1289260747 BCSGEXBAUMGCPB-DEOSSOPVSA-N 443.503 4.832 0 40 IJAB C[C@H]1CN(C(=O)Cc2ccc3c(c2)OC(F)(F)O3)C[C@@H](c2cccc(C(F)(F)F)c2)O1 1628327049 RVXYYNBEQKGFPD-SGTLLEGYSA-N 443.368 4.558 0 40 IJAB Cc1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1 1333226 JHIROMAIISBZJI-XMMPIXPASA-N 440.478 4.951 0 40 IJAB Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(C)c(Cl)c4)C3)n2)cc1 1363264 KOTQDZBPGRESLY-KRWDZBQOSA-N 431.945 4.575 0 40 IJAB COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 2363150 CTTVQNNUWJPABR-ZEQRLZLVSA-N 426.451 4.639 0 40 IJAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3N2)cc1 2474726 UIKVPBDBBLSDHO-APWZRJJASA-N 444.413 4.833 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCc3ccccc3C2)c1C 3215276 QZUVLUZATURJPN-UHFFFAOYSA-N 448.588 4.920 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2N)cc1 3289378 HVSHEQGZFQEUAJ-UHFFFAOYSA-N 445.573 4.889 0 40 IJAB Cc1ccc2sc(N(Cc3cccnc3)C(=O)[C@H]3COc4ccccc4O3)nc2c1C 8601590 UHLAWDIHVHZISU-HXUWFJFHSA-N 431.517 4.681 0 40 IJAB COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8951723 WSLJOTBVFCKIGZ-OAQYLSRUSA-N 435.863 4.833 0 40 IJAB Cc1ccc(CS(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1 9169645 ZEKFZFYIBLTSIY-UHFFFAOYSA-N 444.597 4.735 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1 9216640 FSFDUAXZVBHDEA-QFIPXVFZSA-N 442.515 4.708 0 40 IJAB O=c1[nH]c(-c2ccc(Br)cc2)nc2c1Cc1cc(Br)ccc1O2 9290391 IJFZUIPRTSCHKE-UHFFFAOYSA-N 434.087 4.658 0 40 IJAB CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c3ccccc32)cc1 9546408 JBQXNFHEDOZCRU-UHFFFAOYSA-N 426.472 4.688 0 40 IJAB CCOc1c(Br)cc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1OC 9586699 UOAYMMNKJKSSOO-UHFFFAOYSA-N 434.315 4.627 0 40 IJAB Cc1ccc(NC(=O)c2cn(Cc3ccccc3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 9661647 XBSVVNSONXKFKL-UHFFFAOYSA-N 434.499 4.748 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1ccccc1N1CCN(C)CC1 9670671 IYQQLDOPWVXSMI-UHFFFAOYSA-N 436.581 4.588 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1NC(=O)c1ccco1 9712143 ZWLFQLOTBNXKIW-NRFANRHFSA-N 446.503 4.979 0 40 IJAB CCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(OC)cc2)cc1 9712815 VKWIGNCADVRYGL-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB COc1ccc(OC)c2c1CN(c1ncnc3scc(-c4ccc(C)cc4)c13)C[C@H]2O 9781368 WEPJYIDCBIHSJX-GOSISDBHSA-N 433.533 4.738 0 40 IJAB Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)c1 9829942 UEZLWEAEPVRVNX-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c3ccccc3F)c3nnnn3c12 12493062 FANQZYDYZOEYOA-UHFFFAOYSA-N 425.467 4.568 0 40 IJAB O=C(CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(F)c(F)c1 12795251 XHKSXUDPVSDCLZ-UHFFFAOYSA-N 429.423 4.571 0 40 IJAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc4c(c3)nnn4CC)n2)cc1 12921789 WQZFDUBORYKEPR-UHFFFAOYSA-N 434.525 4.566 0 40 IJAB CCc1ccc(-c2n[nH]c(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)n2)cc1 13115036 GZPUVERRVFFLJU-AWEZNQCLSA-N 437.594 4.956 0 40 IJAB O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 13720790 HPRKAEJCIHONML-UHFFFAOYSA-N 440.528 4.742 0 40 IJAB O=C(O)Cc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(Br)cc1 13940743 USKOCJUVIDIRLL-UHFFFAOYSA-N 442.290 4.973 0 40 IJAB Cc1sc2ncn(CC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2c1-c1ccccc1 14199732 BRBLNCMDMAVPNM-UHFFFAOYSA-N 441.556 4.749 0 40 IJAB CC(C)Oc1cccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)c1 14291120 IKHVOPPBCFYBFD-UHFFFAOYSA-N 443.975 4.684 0 40 IJAB O=C(CCCSc1ccc(Cl)cc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 15638450 BQIOGTRHOHQKRM-QGZVFWFLSA-N 432.973 4.760 0 40 IJAB Cc1c(C)c2ccc(OC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)c(C)c2oc1=O 16042366 PBJHDZYMWMUFHK-OAQYLSRUSA-N 437.492 4.575 0 40 IJAB biogenic COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c(OC)c1 16261617 HWADMZJHAUSWCK-JOCHJYFZSA-N 435.520 4.723 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)c1 17135343 QBTSTKIBERBJDI-UHFFFAOYSA-N 430.533 4.766 0 40 IJAB Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c(C)s1 18040430 WYRKAGXYHJWBBD-UHFFFAOYSA-N 427.353 4.732 0 40 IJAB O=C(c1ccncc1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19294126 FHUFIYXUXYOVMU-QFIPXVFZSA-N 440.482 4.794 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@@H](c2ccc(Cc3ccccc3F)cn2)C1 19692307 ZWMRPUWYUGZEFB-AREMUKBSSA-N 443.522 4.826 0 40 IJAB COc1ccccc1CNc1n[nH]c2nc([C@@H]3CCCN(C(=O)CC4CCCC4)C3)ccc12 19742797 XSUSWJOLAOUEDG-HXUWFJFHSA-N 447.583 4.865 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccccc2Cl)C12CCCCC2 20729322 CZWFOEZLABKIHU-JOCHJYFZSA-N 440.971 4.545 0 40 IJAB CCCNc1c(NC(=O)c2cc(Br)ccc2OC)c(=O)oc2ccccc12 20853720 HPSQEHMZPKLGBP-UHFFFAOYSA-N 431.286 4.638 0 40 IJAB O=C(CCn1cnc2sccc2c1=O)N[C@@H](c1ccccc1)c1cc2ccccc2o1 21492904 LKIAXASDLQLKKU-QFIPXVFZSA-N 429.501 4.500 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1C 21935895 LFGNKUYENQRIQX-UXHICEINSA-N 434.565 4.760 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1)NC[C@@H](c1ccsc1)N1CCc2ccccc2C1 22767582 POVOBQGWUSOGLM-QFIPXVFZSA-N 447.025 4.621 0 40 IJAB CCCC[C@@H](CC)C(=O)OCCOCCOCCOCCOC(=O)[C@H](CC)CCCC 25723348 GYHPTPQZVBYHLC-FGZHOGPDSA-N 446.625 4.555 0 40 IJAB biogenic Cc1cccc2c(=O)n(CCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)cnc12 27106207 YODFNJCXGCGFQX-UHFFFAOYSA-N 435.911 4.667 0 40 IJAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cccc3ncccc23)CC1 29794471 CATXLFLWWXLGSN-HSZRJFAPSA-N 434.511 4.963 0 40 IJAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C1CCN(C(=O)c2ccoc2)CC1 30621945 VQRCWCPLERFJQL-HSZRJFAPSA-N 441.531 4.561 0 40 IJAB COc1cc(OC)c(NC(=O)[C@H](C)Oc2ccc(F)cc2Br)cc1Cl 31686955 CTGQRURNHQIDBJ-VIFPVBQESA-N 432.673 4.665 0 40 IJAB CC(C)(C)c1cc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccc(O)cc32)cc(C(C)(C)C)c1O 35622719 HMWYLJGLRBQWBV-SFTDATJTSA-N 436.552 4.862 0 40 IJAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cccnc2SC(F)F)CC1 39980585 OYGWHOFCPYUNSS-CYBMUJFWSA-N 434.537 4.525 0 40 IJAB Cc1ccc(-c2nc(Cn3nnc(C(=O)NCCc4ccc(Cl)cc4)c3C)c(C)o2)cc1 44168609 BISWAMZTWYFQNH-UHFFFAOYSA-N 449.942 4.533 0 40 IJAB COc1ccc([C@@H](C)NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 44933233 RSUIAPFWUNMJBC-MRXNPFEDSA-N 431.374 4.547 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 49403435 MEIVMIDHCOAMBJ-UHFFFAOYSA-N 428.895 4.656 0 40 IJAB COc1ccc([C@@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)cc1 57486771 DRVYSUBQBQHJMW-OAHLLOKOSA-N 436.899 4.745 0 40 IJAB O=C(CNc1ccc(SC(F)F)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 57672227 CIYHYLZPSNWBGX-SFHVURJKSA-N 434.508 4.938 0 40 IJAB Cc1c(Br)c2ccccc2n1CC(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1 58128792 YDRNMADRCAJAOF-UHFFFAOYSA-N 448.748 4.706 0 40 IJAB COc1ccc(NC(=O)CSc2nc3ccccc3n3c(C(C)C)nnc23)cc1Cl 64949223 MZEITXSQJSXUJO-UHFFFAOYSA-N 441.944 4.794 0 40 IJAB Cc1ccc(CC(=O)N2CCC(Cc3ccc(-c4cccc(C)c4)cc3)(C(N)=O)CC2)cc1 72345238 LYOALALICHQEKK-UHFFFAOYSA-N 440.587 4.850 0 40 IJAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)c2cccc3c2n(c1=O)CC3 100910950 XQNXJKICRKIGRC-UHFFFAOYSA-N 442.315 4.553 0 40 IJAB O=C(Oc1ccc(Cc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 102518699 OFUAIQYDTHGBIH-LIOHBJMPSA-N 449.506 4.808 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220689306 OHVUYPDMMJCCPZ-KBXCAEBGSA-N 443.396 4.724 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 222501018 KAMBVGLTXZTXQO-WMZHIEFXSA-N 442.625 4.651 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 222981118 KROQRNFDPKIENT-INIZCTEOSA-N 436.980 4.905 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1Cl 223683712 BVAAYXOHDVAHCS-UHFFFAOYSA-N 442.924 4.953 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 223830624 WKXMBSKNGCHGOL-SFHVURJKSA-N 438.955 4.816 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1cccnc1 224595095 COOCKIOYOYOZHP-DNQXCXABSA-N 441.560 4.767 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224999492 RNFJLJKGMYQUPF-RTBURBONSA-N 430.976 4.668 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1C(C)C 225629208 HIMHNJGHVLRPHP-UHFFFAOYSA-N 444.597 4.944 0 40 IJAB NNc1nc2c(Br)cc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2s1 226310613 GVMFBMGVXCNJRH-UHFFFAOYSA-N 432.130 4.904 0 40 IJAB COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccccc4Cn4ccnc4C)C[C@@H]32)cc1 257291300 QGKUPGNEKFOLOI-LSCGWGKXSA-N 443.591 4.979 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)c1 408546554 UIJQOOVYDJMBCM-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2C)c1 408557081 KVIJDWHBPJQMCD-UHFFFAOYSA-N 438.549 4.928 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1NC(=O)c1ccccc1F 408558946 UQSPFIJCFUVYTD-UHFFFAOYSA-N 428.485 4.586 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 408610475 RARRILOPKMDLBX-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB Cc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1NC(=O)c1ccccc1 408621648 LULDIFYRHDOHJD-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 408645587 LJCGSNCSWQTGPT-UHFFFAOYSA-N 437.879 4.684 0 40 IJAB Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc(C)c1Cl 408706115 VKVYXKKCTGUPNR-INIZCTEOSA-N 426.900 4.886 0 40 IJAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21 409360652 QWDAHDDWEMCMMS-BKUYFWCQSA-N 449.532 4.735 0 40 IJAB COc1ccc([C@@H](NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C(C)C)cc1OC 604418548 QCFPVJOLEOUZFL-QHCPKHFHSA-N 436.556 4.866 0 40 IJAB CN1CCC(Cc2ccccc2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)CC1 1848355942 WJQYYCWWVMBPLT-UHFFFAOYSA-N 441.619 4.971 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)cc1Cl 878174 GMKPIPPEGUKSDI-UHFFFAOYSA-N 429.977 4.737 0 40 IJAB O=C1N=C(O)/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1c1ccc(O)cc1 1177827 JKOBDRMKMTVJRA-UYRXBGFRSA-N 432.407 4.617 0 40 IJAB O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1ccccc1 1304936 PUHWTFMTZLBPSI-UHFFFAOYSA-N 436.467 4.723 0 40 IJAB COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C(C)C)cc1 1457743 NWVKUYSYKJWJKT-UHFFFAOYSA-N 435.520 4.532 0 40 IJAB COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1 2428113 BCWUDSZBFDRRAP-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB Cc1ccc([C@H]2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1 2488227 AHLOYDTWZUVSAV-LJQANCHMSA-N 430.323 4.752 0 40 IJAB Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 2582427 NNLSOEHHLPLIOZ-UHFFFAOYSA-N 426.338 4.543 0 40 IJAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)NCCCc1ccccc1 3276065 ZHFKAZYIUAUQTM-UHFFFAOYSA-N 446.572 4.972 0 40 IJAB Cc1cccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N4CCOCC4)cc3)nc12 4126259 NNLCHBKPNRSDGL-UHFFFAOYSA-N 442.519 4.661 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C(C)C)n2)cc1 9095262 SNAUQJUFTAYFGY-UHFFFAOYSA-N 443.931 4.993 0 40 IJAB O=C1CS[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1ccc(F)cc1 9225602 ZQNMIWAFEQJPGZ-QHCPKHFHSA-N 438.911 4.959 0 40 IJAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 9262691 MJJDDFQWVXOEKC-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(OCC)cc3)c2)cc1 9338358 WRNKCLDHIQEBGA-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12 9427425 GVLJDIUROQXRRP-UHFFFAOYSA-N 449.985 4.685 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 9620093 PYBXUEUUDTVOHN-AWEZNQCLSA-N 441.940 4.654 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1cccc(N(C)C)c1)oc1ccccc12 9664206 XAGYBJSJKNJSGM-OAHLLOKOSA-N 432.476 4.845 0 40 IJAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccc(-n2cncn2)cc1 9671524 PZJGECSNWSKOGW-UHFFFAOYSA-N 437.297 4.562 0 40 IJAB CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 9707763 JJIWZOJENGYVTG-UHFFFAOYSA-N 427.909 4.617 0 40 IJAB CSc1ccccc1NC(=O)CN(C)CC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 10025404 NFZJINTZQGTUEH-LJQANCHMSA-N 447.604 4.823 0 40 IJAB CCCCn1c(SCC(=O)N(C)Cc2ccsc2)nc2sc(C)c(C)c2c1=O 11513291 MKPBEJAYBCUPFB-UHFFFAOYSA-N 435.640 4.687 0 40 IJAB CCOC(=O)[C@@H](C)Oc1ccc2oc(=O)c(-c3ccc(Br)cc3)c(C)c2c1 11866270 ONIAAMBJPDTGAT-CYBMUJFWSA-N 431.282 4.861 0 40 IJAB biogenic CSc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 11913708 VTIMUBGNIHPXIR-HTAPYJJXSA-N 435.545 4.856 0 40 IJAB O=C(CN1[C@H]2CC[C@@H]1CC(O)(c1ccccn1)C2)N1c2ccccc2Sc2ccccc21 12114628 BJQAHCUTZIBFPN-ULZZTYQWSA-N 443.572 4.726 0 40 IJAB COc1ccc(C2(C(=O)N3CCC[C@H](c4ncncc4-c4ccncc4)C3)CCCC2)cc1 12117185 VZOZMNIVWLCEOK-NRFANRHFSA-N 442.563 4.765 0 40 IJAB CCC(=O)Nc1ccc([C@@H](O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1 12188053 UURJRTKCODTXQA-QFIPXVFZSA-N 440.971 4.971 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241762 NFIRPTNLBWTSGM-NHCUHLMSSA-N 434.515 4.665 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1csc(-c2ccc(C(C)C)cc2)n1 12824136 XTONIELNNFMZNX-UHFFFAOYSA-N 443.594 4.745 0 40 IJAB CCOc1c(Cl)cc(C(=O)NC[C@H](c2cccc(OC)c2)N(CC)CC)cc1OC 13007646 KFFXCNZNFFAVPW-HXUWFJFHSA-N 434.964 4.569 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 13138355 ANLHXYQPXAETME-OAHLLOKOSA-N 431.414 4.692 0 40 IJAB COc1ccc(N(Cc2cc(-c3ccco3)on2)S(=O)(=O)c2cc(C)ccc2C)cc1 13150435 YKWVWARQIPJMGA-UHFFFAOYSA-N 438.505 4.956 0 40 IJAB C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccncc4)nc4ccccc34)c2C(N)=O)C1 13321893 GQDMGQXULCBDOE-CQSZACIVSA-N 442.544 4.834 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 13856487 KQBMJCOIXGFHFI-AREMUKBSSA-N 446.572 4.742 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2C)c1 14094086 BNZFBFQYCRFWMO-UHFFFAOYSA-N 430.533 4.889 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14120381 XSGAPSSEUPKBMY-CYBMUJFWSA-N 441.607 4.641 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 15393998 ZABPJCGYNDJSKQ-KRWDZBQOSA-N 444.578 4.596 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(Cl)c3)c2)cc1 15883233 SGKVMSMSAJVDQS-UHFFFAOYSA-N 438.911 4.759 0 40 IJAB O=C1c2ccccc2-c2c1nnc1c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn21 16492406 PJLPRQFOMZBQES-UHFFFAOYSA-N 426.439 4.613 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(=O)N(C)C)CCN(C(=O)CC(C)(C)C)C2)cc1 19082533 MLNOALCNRRIUMR-HHHXNRCGSA-N 436.596 4.648 0 40 IJAB Cc1cccc(CN2CCc3nc(-c4cccnc4)nc(Nc4ccc(F)cc4)c3C2)n1 19236305 HZZCOMDFTNRUDJ-UHFFFAOYSA-N 426.499 4.683 0 40 IJAB CCc1onc(C)c1C(=O)N1CCCC[C@@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2 19521127 JTMIUODIYBPKJS-FRFSOERESA-N 439.482 4.807 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20045091 OFBHKOZNKCWGJE-QGZVFWFLSA-N 442.968 4.892 0 40 IJAB C[C@@H]1[C@@H](NC(=O)CC(C)(C)C)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCCC3)[C@H](O)[C@@H]12 20466354 UOOTXJCACVIGDF-WZCVDXEVSA-N 448.692 4.816 0 40 IJAB biogenic,in-vitro CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2c[nH]c3ccccc23)n2c1nc1ccccc12 20801985 WIQRHCVXNNKHHX-DHIUTWEWSA-N 444.535 4.823 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608587 ZOHLUIDFWUEFIP-UHFFFAOYSA-N 449.016 4.952 0 40 IJAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCCC[C@H]1c1cccn1C 25712445 BHHZORZQFDQMLD-DEOSSOPVSA-N 429.568 4.914 0 40 IJAB CCc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 26119796 UPTCKHPKSRELGO-UHFFFAOYSA-N 432.611 4.788 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F 32100917 HSGDFGMTBTWQTD-BBATYDOGSA-N 447.240 4.648 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(Cl)c2C)cc(I)c1OC 33744771 JBDAYLUKSQKZCJ-UHFFFAOYSA-N 445.684 4.913 0 40 IJAB O=C(CSc1nnc2[nH]c3ccccc3n12)Nc1ccc(OCc2ccccc2)cc1 33758233 MKRUXBPAUPPNJB-UHFFFAOYSA-N 429.505 4.520 0 40 IJAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(C(C)C)cc4)cnc23)cc1 38487101 OKNPNQWIUJLCDG-UHFFFAOYSA-N 433.533 4.896 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(C)s4)cc3)o2)cc1 39768609 BAGYEMYUFOBYJQ-UHFFFAOYSA-N 434.477 4.620 0 40 IJAB CCN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1cc(Cl)ccc1Cl 39985262 ZYCKDFGEEVEBDN-UHFFFAOYSA-N 437.348 4.796 0 40 IJAB COc1cccc(Nc2cc(C(=O)N3CCC[C@@H](C)C3)nc3cc(OC)c(OC)cc23)c1 48989329 LHHQBIWBXSNEOU-MRXNPFEDSA-N 435.524 4.876 0 40 IJAB O=C(NCc1ccc(-n2cnc3ccccc32)cc1)c1cccc(NC(=O)c2cccnc2)c1 58162023 IDTJJSZDQQDCQJ-UHFFFAOYSA-N 447.498 4.603 0 40 IJAB Cc1cc(=O)c(C(=O)N(C)c2cccc3ccccc23)nn1-c1ccccc1C(F)(F)F 60017679 CZJTWPLEERBLQJ-UHFFFAOYSA-N 437.421 4.990 0 40 IJAB CCN1CCN(c2cc(NC(=O)c3cc(Cl)ccc3Cl)c(Cl)cc2N)CC1 72229430 XGUAMPVXRMAZJY-UHFFFAOYSA-N 427.763 4.623 0 40 IJAB NC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1cccc2ncccc12 72370543 XFFFGERJSNLBEN-INIZCTEOSA-N 429.545 4.786 0 40 IJAB O=C(Nc1ccccc1C(=O)NC1CCN(CC2CCCCC2)CC1)c1ccsc1 84500074 VNCHGFAHELMTEV-UHFFFAOYSA-N 425.598 4.775 0 40 IJAB O=C1S/C(=C\c2coc3ccccc3c2=O)C(=O)N1Cc1ccccc1Br 106732161 PRNVDJUHKWVPKD-MFOYZWKCSA-N 442.290 4.792 0 40 IJAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccccc2)cc1 222920451 UDSREKNZXADWDK-HXUWFJFHSA-N 448.538 4.501 0 40 IJAB COc1cccc(CN(C(=O)CSCc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)c1 223026301 CLRVSEMRYCXGNB-IBGZPJMESA-N 442.625 4.569 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 223503255 AMDXZEIRFPOUFU-HXUWFJFHSA-N 448.563 4.561 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@@H](C)C(=O)NC2CCCC2)cc1 223812411 IUJQWWUGWWPBLL-QFIPXVFZSA-N 436.596 4.775 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccccc3C)cc2C)cc1 224015639 NYXVVXSQBXWDMZ-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 224064946 DZTKJKMQSIHVHU-XMMPIXPASA-N 438.612 4.757 0 40 IJAB CSc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 224083203 DUHTUJPAHFZANM-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(F)cc1 224273836 IFMGJZZPQIQKKL-HNNXBMFYSA-N 446.931 4.795 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)c1C 224487223 KUKIGQZPIMCHAU-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(C(C)C)cc3)cc2)cc1 224492544 OYHKNXMRMMRJTD-UHFFFAOYSA-N 436.577 4.874 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)cc1 224645053 DSSOPFRRHGZHRL-UHFFFAOYSA-N 430.614 4.906 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1 224978687 SXSDINHVYIXXNN-LJQANCHMSA-N 442.987 4.628 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 225547083 NGOBNJGRYKMDNU-XMMPIXPASA-N 434.967 4.577 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225579423 ABSOOMHOVYFCSG-INIZCTEOSA-N 445.966 4.858 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)s1 225679667 QRVFTQDWHGJVDQ-VXKWHMMOSA-N 436.606 4.761 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CCCc3ccccc32)cc1 225767453 OJXSCRQNDBDLKP-NRPPHEFGSA-N 432.545 4.721 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225957682 BGCMNKZMVBUEEZ-CEXWTWQISA-N 438.645 4.607 0 40 IJAB CC(C)(C)C1CCC(N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1 245060681 PVNUZNOPQNCIAG-UHFFFAOYSA-N 447.623 4.658 0 40 IJAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 257229011 FWFVMWBUWJCCIE-UHFFFAOYSA-N 440.902 4.625 0 40 IJAB Cc1cccnc1Nc1cccc(C2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)n1 257259637 KZGWSXOXHBPWFB-UHFFFAOYSA-N 440.551 4.744 0 40 IJAB Nc1ccc(-c2cccc(C(=O)N3CCC[C@@H](Cc4cccc5ncccc45)CC3)n2)cn1 257317314 VJGKYBVTVLYMKE-LJQANCHMSA-N 437.547 4.759 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)CCO[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1 257345118 JWVAOALUHCXZOL-IQKBUIRBSA-N 435.052 4.753 0 40 IJAB O=C(O)/C(=C/c1cc(Br)c(Br)o1)Sc1nc2ccccc2[nH]1 408633262 JLSGOSQMLKMSST-WDZFZDKYSA-N 444.104 4.899 0 40 IJAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408682348 XPCFWUWLUSNSPL-UHFFFAOYSA-N 430.526 4.991 0 40 IJAB CN(Cc1ccccc1)C(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 408922014 NYRIRNATAHKXAQ-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1O[C@@H](C)CC 409104482 ZYDGVIUCXXONOJ-AWOYWQDDSA-N 441.933 4.514 0 40 IJAB CCc1ccc(C2=NN(C(=O)c3ccccc3Br)[C@](O)(C(F)(F)F)C2)cc1 409107274 QNUVUNVXEJJXOE-GOSISDBHSA-N 441.247 4.513 0 40 IJAB CCCN1C(=O)S/C(=C/c2ccc(Oc3nc(Cl)ncc3F)c(OCC)c2)C1=O 409343958 JKHKNDZZBGNVFP-OQLLNIDSSA-N 437.880 4.906 0 40 IJAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(C)c3ccccc3)[C@H]2C1=O 409372875 RTVJULUERCLJEB-OTLGMJNYSA-N 427.500 4.683 0 40 IJAB O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1C[C@H]2CCCN2c2ccccc21 516129699 WLTXXNXYOSVSMU-GOSISDBHSA-N 445.523 4.764 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(N2C(=O)[C@@H]3C=CC=C[C@H]3C2=O)s1 669368922 QZBLVLVEZAACBV-IAGOWNOFSA-N 439.606 4.976 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCc3ccccc3)cc2c1 875442 CUROKOKIPGATRI-UHFFFAOYSA-N 442.588 4.617 0 40 IJAB CC(C)CNC(=O)c1cc2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2oc1=O 941581 VQCHIKXYCVXKPD-UHFFFAOYSA-N 434.275 4.705 0 40 IJAB COc1cc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)ccc1O 1106344 RTWUBZKPEZFNIJ-UHFFFAOYSA-N 426.060 4.699 0 40 IJAB Cc1cc2ccccc2n2c(SCC(=O)Nc3ccccc3N3CCCCC3)nnc12 1223225 JOXMDPVMWDAORH-UHFFFAOYSA-N 431.565 4.912 0 40 IJAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)NCc1ccccc1 1376588 SRRDOLOSELKEAK-UHFFFAOYSA-N 449.605 4.504 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccccc1 2241085 GJTIBNLHYKOPLE-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(F)c2)s1 2411370 LJDNMHBBSILYOK-KRWDZBQOSA-N 441.871 4.749 0 40 IJAB COc1ccc(NC(=O)c2c(N)n(-c3ccc(F)cc3)c3nc4ccccc4nc23)cc1 3267785 AWGPCGSTBBMEDT-UHFFFAOYSA-N 427.439 4.556 0 40 IJAB O=C(CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)NC1CCCCCCC1 3352414 BUDWWMGZLZMSQB-UHFFFAOYSA-N 440.565 4.989 0 40 IJAB CCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 8606529 TXNXNIRBMXLVCB-XMMPIXPASA-N 429.476 4.910 0 40 IJAB aggregator CCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c1 8961340 VIUDHRHIFLOQMA-UHFFFAOYSA-N 438.505 4.725 0 40 IJAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCc1cccs1)c1ccc(Cl)cc1 9073171 SLHGTHPHJDBWSG-OAHLLOKOSA-N 431.970 4.847 0 40 IJAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cccc(C)c3)c2c1 9228319 ZFLXVIQTCZMQFE-UHFFFAOYSA-N 441.531 4.878 0 40 IJAB Cc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238364 SFHQPJYHHRWPAC-NHCUHLMSSA-N 445.523 4.790 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1 9305919 USUJHIKCYVBZEA-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB CCCCOc1ccc(C(=O)N(c2ccc(C)c(Cl)c2)[C@@H]2C=CS(=O)(=O)C2)cc1 9415717 DWMZYDNVHQBHLM-LJQANCHMSA-N 433.957 4.785 0 40 IJAB O=c1[nH]c(CSc2nnc(NCc3ccccc3)s2)nc2sc3c(c12)CCCC3 9487242 AADNGEJTSSXVIK-UHFFFAOYSA-N 441.607 4.619 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9516686 YIVXOKFXLFYLPO-JOCHJYFZSA-N 434.492 4.619 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(C(F)(F)F)cc1 9517616 CVBRQNMLKISSQZ-UHFFFAOYSA-N 429.427 4.565 0 40 IJAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCc1nc2ccccc2s1 9672630 UZOMFVHNYHTTNR-UHFFFAOYSA-N 445.610 4.870 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-n2cccc2)cc1 9707835 WWERVWGVSDHKIW-UHFFFAOYSA-N 432.553 4.526 0 40 IJAB COc1ccc2nc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)sc2c1 9817953 HRZHKEGJCNRNHJ-UHFFFAOYSA-N 443.579 4.691 0 40 IJAB Cc1cccc(CSCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 10009711 CWMRLUCBNQYQAU-UHFFFAOYSA-N 446.619 4.521 0 40 IJAB COc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 10233048 HKWMSNHEDDEFGQ-SFHVURJKSA-N 438.892 4.970 0 40 IJAB CCN(CC)CCn1c(NC(=O)c2cc(F)ccc2Br)nc2ccccc21 11558515 BFNAHURJTNHBTI-UHFFFAOYSA-N 433.325 4.532 0 40 IJAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@H]3c1ccc(OC(C)C)cc1 11614526 VCRZRWRXJAEZJL-FQEVSTJZSA-N 448.500 4.795 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccs1 12390474 LPPWDIYXIZJFMK-UHFFFAOYSA-N 432.567 4.670 0 40 IJAB Cc1sc2nc(CN3CCC(C)CC3)nc(N(C)Cc3nccn3C(F)F)c2c1C 12535014 GNAGZWPYOAQDEM-UHFFFAOYSA-N 434.560 4.768 0 40 IJAB COc1ccc(CN(C)C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1F 12774648 KEKOCMRXCXTKJJ-UHFFFAOYSA-N 443.544 4.933 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)c2ccccc12 12800982 WFGKAIZWJPSOMF-PKOBYXMFSA-N 434.511 4.717 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)c1C 12868848 RNYIOUSBVGNIEH-GOSISDBHSA-N 428.583 4.519 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cccc(C)c1C)CC2 12873270 ZGTDHYHAHQTVSW-RUZDIDTESA-N 436.577 4.968 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@@H]1c1ccc(F)cc1 12879481 ZPVLORKTRMSMAN-OAQYLSRUSA-N 445.454 4.613 0 40 IJAB CC(C)c1ccc(-c2nnc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)s2)cc1 13101999 BXXUFCJGOQBCNT-MRXNPFEDSA-N 426.567 4.633 0 40 IJAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCC1(N2CCCCC2)CCCCC1 13165317 NHCJOCSKUBGZPU-UHFFFAOYSA-N 439.648 4.867 0 40 IJAB COc1ccccc1NC(=O)Cn1nc(Cc2ccccc2)n(-c2ccccc2)c1=S 16769194 LIUNPDTYAFPXEZ-UHFFFAOYSA-N 430.533 4.641 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)n2)cc1 16956710 HGCYLEFSKWRDEE-UHFFFAOYSA-N 433.533 4.914 0 40 IJAB Cn1cc(Cl)c([C@H]2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1 19290025 IIIVZWLXNJZIGK-MRXNPFEDSA-N 448.905 4.689 0 40 IJAB O=C(c1ccncc1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 19373136 CRKGAFLGBNTMDM-OAQYLSRUSA-N 436.519 4.697 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccn2)C1 19447272 WCBBTPHNDHUWID-NDEPHWFRSA-N 441.575 4.596 0 40 IJAB COc1ccccc1C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)N(C)C)C1 19580191 AWGDSFDRZPRRFZ-AREMUKBSSA-N 448.588 4.587 0 40 IJAB Cc1nc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)cs1 19690136 UOTSTPCIWLEXKL-IBGZPJMESA-N 441.988 4.534 0 40 IJAB COc1cccc(C(=O)N2CCC[C@@H]2c2cc(C(F)(F)F)c3c(NC(C)C)n[nH]c3n2)c1 19742462 XICWTGZBENFXFW-QGZVFWFLSA-N 447.461 4.783 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 20455144 JWQBKXCAZCEJTP-KRWDZBQOSA-N 426.991 4.635 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20486974 CDOZSSBQQBCNQX-HSZRJFAPSA-N 438.549 4.512 0 40 IJAB O=C(CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(Cl)cc1)C3)c1ccccc1 20632560 RHTQQWICLZAITC-INIZCTEOSA-N 448.935 4.665 0 40 IJAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 21364735 YERBIONOJVCNKN-UHFFFAOYSA-N 441.575 4.979 0 40 IJAB O=c1c2nc(N3CCCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1 23109007 FEAFOKYFRFVAFA-UHFFFAOYSA-N 446.454 4.780 0 40 IJAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1-c1nc(-c2ccc(F)cc2)no1 32622998 KTDDOFJRHMNGBH-HNNXBMFYSA-N 433.439 4.957 0 40 IJAB COc1cc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)ccc1OC(C)C 32740897 IGYDOXHDEQNTAM-QGZVFWFLSA-N 439.581 4.611 0 40 IJAB CCc1ccccc1NC(=O)c1sc(=S)n2c1nc(O)c1cc3c(cc12)OCO3 33251539 YHLYDJZLUYUUJC-UHFFFAOYSA-N 425.491 4.527 0 40 IJAB CCOc1ccc(-c2noc(Cn3nc(-c4ccc(C)cc4)c4ccccc4c3=O)n2)cc1 33273837 OQGXEMLYYHVYPY-UHFFFAOYSA-N 438.487 4.869 0 40 IJAB O=C(CSc1ncn[nH]1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 33533788 LSIJNKFABIXGQN-OVAMKNSOSA-N 429.549 4.720 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1C 35312541 MIHCHCSUSPAPTC-NRFANRHFSA-N 438.553 4.585 0 40 IJAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(Cc4ccccc4F)c3c2=O)cc1 35400621 FDKQYSWTIJKBFE-UHFFFAOYSA-N 427.479 4.904 0 40 IJAB COc1ccc(CCC(=O)NCCCc2nc3ccccc3s2)cc1Br 40059874 QQMIFIMIVWBJMN-UHFFFAOYSA-N 433.371 4.749 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1 57487402 SPJKEGHVAHVOMM-MRXNPFEDSA-N 427.595 4.639 0 40 IJAB Cn1c(CN2CCC[C@@H]([C@H](NC(=O)CC3CCCC3)c3ccccn3)C2)nc2ccccc21 72330451 NODOXBUYCGKNKP-ZBLYBZFDSA-N 445.611 4.618 0 40 IJAB Cc1cccnc1[C@@H](O)c1cccc(F)c1N1CCN(Cc2ccccc2Cl)CC1 72340680 LRKOJXUUOOPIIG-DEOSSOPVSA-N 425.935 4.586 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](CC(=O)N2CCCC2)c2ccccc2O3)cc1 96242956 HOGZGTLOUYEAPZ-JOCHJYFZSA-N 432.564 4.549 0 40 IJAB O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102139631 NROVJZZKBKVOJN-KCAOPCNBSA-N 435.479 4.617 0 40 IJAB CCOc1cc(C(=O)Nc2cc(C)ccc2C)cc(I)c1OCC 107867294 HLHXQIGGBCTLLV-UHFFFAOYSA-N 439.293 4.958 0 40 IJAB Cc1ccc(C)c(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 113963429 SWDHTYXSHWMDSI-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 216425980 QEPIQLKJNSLJOV-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB CCc1ccc(OCC(=O)N[C@@H](CC)c2ccc(OC)c(OC)c2)c(Br)c1 218868176 XHXQNUAJVOHKEZ-KRWDZBQOSA-N 436.346 4.675 0 40 IJAB Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)Cc2ccc(Cl)cc2)cc1 222769344 AGUTYCUONQWWLB-FQEVSTJZSA-N 434.967 4.925 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 223086961 NUYQHPWSPLGOKI-HOTGVXAUSA-N 436.980 4.903 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 223130545 KEBIEPZYAKIDGZ-OAQYLSRUSA-N 432.564 4.861 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223854642 NASSAHVBKXAVPA-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 223946535 IGUGMZPROZIAAX-QHCPKHFHSA-N 442.625 4.652 0 40 IJAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(C)c1 224111413 UEYMWQHHAWTXSI-XZOQPEGZSA-N 447.608 4.983 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 224155274 NIQROPFZIZRCRE-HSZRJFAPSA-N 442.987 4.893 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cccc(OC)c3)c2)cc1 224256046 HKLVIKFWNSYFFV-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224342281 CYYADDAAIJDOEH-OAQYLSRUSA-N 433.017 4.907 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1 225172849 WSCPQDISVAYRFR-MSOLQXFVSA-N 433.017 4.905 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 225422347 CMVIFOAZYFVGGS-FGZHOGPDSA-N 440.653 4.911 0 40 IJAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 225571956 QCUAVKGPAZFYFP-INIZCTEOSA-N 430.936 4.848 0 40 IJAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1nccc2ccccc12 257214735 CNFICXVSMRJBBD-CPIYQPHESA-N 425.576 4.981 0 40 IJAB CCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(C[C@H](O)CC)n1 257220791 DMEBNMMJJOFHNV-HXUWFJFHSA-N 440.515 4.933 0 40 IJAB COc1cccc(Cc2cccc([C@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)n2)c1 257225756 FHRFMAFMXFQCOW-AREMUKBSSA-N 434.584 4.649 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)[C@H]2CC=CCC2)CC1 257238071 HJLNTJCRAXOMBQ-ACRUOGEOSA-N 440.632 4.828 0 40 IJAB O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)[C@@H](c2cccc(F)c2)CN1 257238863 HMVVRFUUSRBANW-XMMPIXPASA-N 448.582 4.940 0 40 IJAB CCc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(C)=O)C[C@@H](c3ccc(Cl)cc3)O2)c1 257285416 PGZYYOINDNJZNN-WMTXJRDZSA-N 445.943 4.853 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257327061 WZSMMJJOLIGPAN-LJQANCHMSA-N 432.854 4.940 0 40 IJAB CCCCCNS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1 408555117 DPZXGVBMHVKXQQ-UHFFFAOYSA-N 445.368 4.723 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408584251 NLTIETRAEUCMRE-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cccc(NC(C)=O)c3)sc2n1 408623359 SRCKSRDHODVASQ-UHFFFAOYSA-N 441.582 4.614 0 40 IJAB Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 408671139 YPFFFDALNXGHPS-UHFFFAOYSA-N 432.476 4.688 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)Nc1ccc(F)c(Cl)c1 409219899 WJWGUDGGJQBUKV-VIZOYTHASA-N 425.268 4.808 0 40 IJAB Cc1nnc([C@@H]2Cc3ccccc3CN2C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)o1 606222895 UGXPSQFWKXMZLZ-QFIPXVFZSA-N 442.523 4.521 0 40 IJAB Cn1ccc2ccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc21 1076000482 WHKUZYGGPDBLEF-OAQYLSRUSA-N 446.551 4.745 0 40 IJAB biogenic COc1cc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc(Cl)n1 1535383219 ZCRPLNSQJQLVDV-UHFFFAOYSA-N 449.260 4.666 0 40 IJAB CC(=O)N1CCCCCCCCN(S(=O)(=O)c2ccccc2C)Cc2ccccc21 2037884916 IBXGJJDQIWELAS-UHFFFAOYSA-N 428.598 4.893 0 40 IJAB O=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3ccc(F)c(F)c3)no2)n1C1CC1 2087183926 JCSANAQFALPECC-UHFFFAOYSA-N 448.401 4.630 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC 873949 UGTJVIJRGSLMPS-UHFFFAOYSA-N 427.549 4.651 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913774 LYVDDPGDMXCAOD-UHFFFAOYSA-N 438.574 4.598 0 40 IJAB CCCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4)c(=O)c23)cc1 1912002 CBOIYWBJQCOTIN-UHFFFAOYSA-N 437.496 4.692 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)c1 2428454 KOLBKDJSVMTJHZ-HSZRJFAPSA-N 435.520 4.779 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cccc(C)c1 2687918 CRUNKDZWRQEIAY-UHFFFAOYSA-N 447.556 4.898 0 40 IJAB CCOc1cc(C(=O)OCC(=O)Nc2cccc3ccccc23)cc(OCC)c1OCC 3259292 ACZRSZWJFRDEOO-UHFFFAOYSA-N 437.492 4.831 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)cc1Cl 3296089 GTSUMIWEOUZEFW-UHFFFAOYSA-N 429.977 4.649 0 40 IJAB C[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1C(=O)c1ccccc1 3329360 NXGJZNPOZQNBSO-MRXNPFEDSA-N 435.501 4.512 0 40 IJAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1Cc1ccccc1)N(C)C 3551808 UDPMPOVSOJTZEY-QFIPXVFZSA-N 449.624 4.559 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)cc3)nc2c1 4123009 DMVTUCLHARITCL-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB CSc1cccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)c1 8852159 ZHYSWUZZVPPLPI-UHFFFAOYSA-N 447.582 4.916 0 40 IJAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCCSc2ccccc21 9223739 RFJKXUFYPRFEOB-UHFFFAOYSA-N 427.529 4.587 0 40 IJAB COc1cc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)ccc1OCc1ccccc1 9281230 RHUWECADOQVIMP-MJAMSPNLSA-N 440.543 4.911 0 40 IJAB COc1ccc(CSc2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)s2)cc1 9442271 OUDGWNVDRFVYJW-AWEZNQCLSA-N 443.619 4.909 0 40 IJAB C[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(-n2ccnc2)cc1 9467301 NCNWXFPRGIJCJZ-CPJSRVTESA-N 438.531 4.611 0 40 IJAB O=C(CCc1ccccc1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518495 JOVVUQNYYQOCEB-UHFFFAOYSA-N 428.444 4.985 0 40 IJAB CC(C)CCOc1ccc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)COC(C)(C)C5)cc1 9530772 RKTYIQPILLJLBN-UHFFFAOYSA-N 438.553 4.576 0 40 IJAB COCCCNC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1-c1ccc(Cl)cc1 9674167 JARKTSSAKIAYDH-UHFFFAOYSA-N 429.973 4.950 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCc3ccccc32)cc1OC 9952760 NNWJRRXZXBCQFT-UHFFFAOYSA-N 425.488 4.759 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)CCc3ccccc3)c2C)cc1 10335500 KJXXDZQBOLXJQW-IBGZPJMESA-N 436.577 4.855 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccccc3C)s2)cc(OCC)c1OCC 11617407 XMDMDARFAZRRQY-UHFFFAOYSA-N 427.526 4.962 0 40 IJAB CN(C)c1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)c2ccccc2F)n1 12089203 USMCOGFBKXTQHL-UHFFFAOYSA-N 441.510 4.586 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)CC)c2cccs2)c1 12874864 CXZSQJHFBCFDKR-LJQANCHMSA-N 442.610 4.855 0 40 IJAB O=C(Nc1ccccc1C(=O)NCCc1cccs1)c1ccccc1Br 12919268 OIDKQENILLXCAA-UHFFFAOYSA-N 429.339 4.735 0 40 IJAB C[C@@H](NC(=O)CSCc1cc2c(cc1Br)OCO2)c1ccc(Cl)cc1 13027359 HYXPRWNJVXSUJC-LLVKDONJSA-N 442.762 4.942 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 13113257 MQYPKSVNEZXNRF-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OC(C)C)cc1)N(c1nnc(C)s1)C3=O 13758632 JZDXUCNGAQURGN-FQEVSTJZSA-N 447.516 4.798 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(OC)c3)n2CC)cc1 13871562 MFFKYCMICAHXBU-INIZCTEOSA-N 440.569 4.740 0 40 IJAB COc1cc([C@@H]2S[C@@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1F 13995173 NLVHQWOOUXVVJV-RBZFPXEDSA-N 427.501 4.608 0 40 IJAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14427952 LJAFJMICWOZQRV-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc(F)cc3)sc2c1 15084915 XXAILAULFVTLFC-IBGZPJMESA-N 440.525 4.713 0 40 IJAB COc1ccc2[nH]c(CN3CCC([C@@H](NC(=O)C(C)(C)C)c4ccccn4)CC3)c(C)c2c1 19565462 YXWHROGIGQBZAV-RUZDIDTESA-N 448.611 4.996 0 40 IJAB Cc1cc(CN2CCC[C@@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O 19569983 ANWDYKFITUTCDM-RCZVLFRGSA-N 447.554 4.926 0 40 IJAB O=C(CCn1cnc2ccccc21)N1CCC[C@H](c2ccc(Cc3cccc(F)c3)cn2)C1 19687312 VBCWMIRRLJJVOO-QFIPXVFZSA-N 442.538 4.958 0 40 IJAB O=C(Cc1ccccc1)N1CCC[C@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 19695661 PNDPEONLMCSRMZ-FQEVSTJZSA-N 443.526 4.658 0 40 IJAB CN(C)C(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)CC2CCCCC2)CC1 19700470 ANGATWVPSKXLMU-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)cc1 20111779 XVFYHIMDHCCBKV-QHCPKHFHSA-N 438.549 4.686 0 40 IJAB O=C(CCc1nc(CSc2nc3ccccc3o2)no1)Nc1ccc(F)c(Cl)c1 21721393 HUPOBVJQMDFXBY-UHFFFAOYSA-N 432.864 4.867 0 40 IJAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1F 23125775 OPLFVFQEAMLFSH-UHFFFAOYSA-N 438.933 4.926 0 40 IJAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCC[C@@H]3c3cccs3)C2=O)cc1C 23844122 LKAXNIXBZBZXJO-GJZUVCINSA-N 445.588 4.955 0 40 IJAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)c12 25893262 QFAVMXCOLIVQSG-MRXNPFEDSA-N 449.580 4.836 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)c(O)n1)Nc1cccc(C(F)(F)F)c1 27788754 HBBITJKQYULHFM-UHFFFAOYSA-N 440.834 4.647 0 40 IJAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)COCc2nc3ccccc3c(=O)[nH]2)cc1 32908287 CCUAWTXXGATLLH-UHFFFAOYSA-N 449.894 4.833 0 40 IJAB CCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 33085376 ORSMIZQCRKPOCJ-FQEVSTJZSA-N 435.553 4.635 0 40 IJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 44900836 ZVODOUXYPHDVQF-ZJSXRUAMSA-N 432.520 4.545 0 40 IJAB Cc1cccc(N2CCN(c3nc4c(-c5cccc(Cl)c5)csc4c(=O)[nH]3)CC2)c1 48988970 SZQGOXINJWYDOG-UHFFFAOYSA-N 436.968 4.940 0 40 IJAB COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@@H]3c3ccccn3)c2c1 66088235 LXANIHPOELVMQS-SANMLTNESA-N 449.514 4.750 0 40 IJAB COc1ccc(Cc2noc(C3(c4ccc(Br)cc4)CCOCC3)n2)cc1 71890050 GMFWWVKGQXECCM-UHFFFAOYSA-N 429.314 4.528 0 40 IJAB COc1cccc(-c2cncc([C@H]3CCCN(C(=O)Cc4c[nH]c5ccccc45)C3)n2)c1 72359659 PXRWDZNGQNHMDJ-IBGZPJMESA-N 426.520 4.582 0 40 IJAB CCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1)=C(C)N2 80324698 LNFHQTQTSYVLAA-GOSISDBHSA-N 425.945 4.971 0 40 IJAB CCc1cc(=O)n2nc(N(C)C(Cc3ccc(C)cc3)Cc3ccc(C)cc3)sc2n1 83820263 LPQCIILOERQYOV-UHFFFAOYSA-N 432.593 4.620 0 40 IJAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)NC1CCOCC1 84014000 BQQYQLOSFBRNIR-SNAWJCMRSA-N 428.747 4.508 0 40 IJAB Cc1noc2nc(C(C)C)cc(C(=O)Nc3ccc(=O)n(Cc4ccccc4Cl)c3)c12 97428274 FEDWEICHKWEBBJ-UHFFFAOYSA-N 436.899 4.770 0 40 IJAB CCCC[Sn]1(CCCC)OC[C@H](CN(C)Cc2ccccc2)O1 195998321 VZPKQBKTFYTNPJ-XVSRHIFFSA-N 426.189 4.576 0 40 IJAB CCc1cccc(C)c1NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222625775 OYIDMSUTRQCHGQ-UHFFFAOYSA-N 442.503 4.761 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NCC(C)C)c2ccccc2)cc1 223558039 FBRVAGVWJXENJS-HHHXNRCGSA-N 444.575 4.780 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 223845011 OEFPFSZKSXPJTA-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C 224085511 PVRAPSUCTCNFGK-GOSISDBHSA-N 428.548 4.660 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)nc1 224391626 YSKMZEBWTIWXHB-PKTZIBPZSA-N 429.524 4.892 0 40 IJAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 224532510 SSWUWALXZLOPLK-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 224675238 BIQGUFBCGMCIFQ-SFHVURJKSA-N 428.960 4.585 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225242693 JRVFJOYVOBTQGD-SJORKVTESA-N 434.552 4.530 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225699483 OVEYNUMUHKYPCB-LJQANCHMSA-N 437.367 4.704 0 40 IJAB CN(CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccc(F)cc1 257337807 YUMQKYUQVAXSJO-QFIPXVFZSA-N 441.934 4.853 0 40 IJAB CC(C)CC(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257338959 YZPYKJNNAKKJHS-DEOSSOPVSA-N 435.008 4.776 0 40 IJAB CCOc1ccccc1N(CCCC(=O)N[C@H](CC)c1ccc(C)c(C)c1)S(C)(=O)=O 260507420 LHDHPIPWCCZAIH-OAQYLSRUSA-N 446.613 4.516 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c1 260926706 JKGUCRMSQCDEEP-OAQYLSRUSA-N 430.614 4.652 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1 408668987 VGXPRGFEYVORIW-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 408679266 VSCMEGFTHAJMAI-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1ccccc1-n1nc(C(=O)OCC(=O)c2ccccc2)nc1-c1cccc(Cl)c1 408699489 XEJXVANSGINVDT-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 409025142 MITXIUPAFAPQPH-UHFFFAOYSA-N 441.380 4.591 0 40 IJAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409151108 GOAMOXGUVHNQNB-VCHYOVAHSA-N 425.897 4.805 0 40 IJAB Cc1cc(C)cc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 409242172 NFJPJUNTLXADEF-HXUWFJFHSA-N 436.577 4.914 0 40 IJAB CCN1CCN(Cc2ccc(C)c(C)c2)CCOc2ccccc2Oc2ncccc2C1=O 643571630 IBZGZKOLHKSILL-UHFFFAOYSA-N 445.563 4.847 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1nc2c(s1)CCN(Cc1ccc(F)c(F)c1)CC2 2055713714 BFUWPQNHSBLUTR-UHFFFAOYSA-N 433.911 4.928 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1 703966 PIYIRDOXONLGPR-UHFFFAOYSA-N 440.550 4.777 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 916481 QOOKXPHENYJYSD-RTBURBONSA-N 436.581 4.728 0 40 IJAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4)C(=S)N32)cc1 986059 KKOZURZYSBTTFE-LADGPHEKSA-N 439.540 4.824 0 40 IJAB biogenic CCc1cc([C@@H](c2ccccc2OC)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1236000 QYFADEHCFJEBOB-XMMPIXPASA-N 449.620 4.908 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)C(C)C)nn32)cc1 2209274 JCCIPEXPRXLJRT-MOPGFXCFSA-N 425.920 4.681 0 40 IJAB CSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4)n12)CCCC3 2223800 SMWTZQLYLQLKHN-UHFFFAOYSA-N 441.607 4.671 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccccc3C)n(-c3ccccc3)nc(C)c2=O)cc1 2331168 QWOCQFYEZFQONT-UHFFFAOYSA-N 425.488 4.777 0 40 IJAB O=S1(=O)c2ccccc2N[C@H](c2cccc(Br)c2)N1Cc1ccccc1 2502932 KXXBMLZTDPOSSF-FQEVSTJZSA-N 429.339 4.764 0 40 IJAB CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(C)ccc3C)c2=O)CCC4)cc1 2687600 NBWSGFYKVZDYDP-UHFFFAOYSA-N 430.573 4.930 0 40 IJAB O=C(NCCc1ccccc1Cl)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769263 UBPWLZFEFILVRQ-UHFFFAOYSA-N 426.854 4.960 0 40 IJAB COc1ccc(OC)c(-c2cc(C(=O)N(C)Cc3c(C)nn(C)c3C)c3ccccc3n2)c1 2769665 BJLWCYBAVCFGLM-UHFFFAOYSA-N 444.535 4.542 0 40 IJAB COc1ccccc1OCc1cccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c1 2797003 VCHPHXVUQRQVDB-UHFFFAOYSA-N 448.486 4.718 0 40 IJAB CCOc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1ccccc1 2955323 GURADZARNQNYTF-RFBIWTDZSA-N 429.476 4.512 0 40 IJAB O=C(CSc1cc(Cl)ccc1Cl)Nc1ccc(S(=O)(=O)C(F)F)cc1 3336471 TZLWRTRKFYMZQT-UHFFFAOYSA-N 426.293 4.721 0 40 IJAB COc1ccc(-n2c(S[C@@H](C)C(N)=O)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl 3491956 LIVSDTLIYUTBRY-ZDUSSCGKSA-N 444.988 4.860 0 40 IJAB CCOc1ccc(-c2cnc(NCc3ccc(OCC)c(OC)c3)n2CCOC)cc1 4679228 HCTXKMVTVACYBD-UHFFFAOYSA-N 425.529 4.615 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccccc3)cc2c1 6135057 PEVYXDSZAWOGLH-UHFFFAOYSA-N 436.625 4.631 0 40 IJAB CCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccc(Cl)cc1Cl 8748157 KKDJIEKALKAMKT-HNNXBMFYSA-N 448.327 4.826 0 40 IJAB Cc1c(CC(=O)NCCCOC(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 8791608 DUPUWQQEVHXJMJ-UHFFFAOYSA-N 433.504 4.988 0 40 IJAB biogenic C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccc3cccc1c23)c1ccccc1 8815803 YZOMRRGHAKHWLP-SFHVURJKSA-N 449.510 4.930 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1 8843527 RHCIPNYFERVAJL-LJQANCHMSA-N 427.430 4.841 0 40 IJAB CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccc2c(c1)CCCC2 9193314 LKUSHRISRCEIRO-UHFFFAOYSA-N 432.593 4.521 0 40 IJAB O=C(Nc1ccccc1Cl)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 9234259 AHICQECPOXOXIK-INIZCTEOSA-N 433.895 4.584 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2)N1C[C@H](O)c1ccccc1 9292235 DZBDHUSWYFYFIV-UGKGYDQZSA-N 431.875 4.725 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3Cl)s2)c1 9368255 BPIFQQCTRGFTSX-UHFFFAOYSA-N 436.921 4.622 0 40 IJAB COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2COC(C)(C)C3)c1 9461460 MKIZEJNHWRSBHJ-UHFFFAOYSA-N 435.549 4.734 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1Cc1ccccc1 9465266 UVPOOTOHNKOATH-UHFFFAOYSA-N 430.533 4.598 0 40 IJAB CC1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1 9468373 HTZRGTJGRZINGD-INIZCTEOSA-N 441.988 4.722 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1 9469919 XAQFMYMJBJJQLN-UHFFFAOYSA-N 434.521 4.923 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc(Cl)c1 9536145 CXTFYZIHSKLXSL-SFHVURJKSA-N 446.935 4.647 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)no1 9631869 BVOZOYSQOKODMZ-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB COc1ccc(Nc2nc(C(=O)OCC(=O)c3ccc(Br)cc3)cs2)cc1 9805911 FITPQNHCBSUASA-UHFFFAOYSA-N 447.310 4.698 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1 9972010 SSSKFVKMESVRRG-UHFFFAOYSA-N 448.466 4.924 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc3c(F)cccc3s2)c1C 9987930 PDLUYWDEJSHBGJ-KRWDZBQOSA-N 440.540 4.917 0 40 IJAB COc1cc(OC)cc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)c1 12140996 ZNWSMQGCKYBXFG-UHFFFAOYSA-N 433.961 4.565 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)Cc4ccccc4F)C3)cc2n1 12220359 JXVMWUJJRJXJAQ-INIZCTEOSA-N 448.464 4.959 0 40 IJAB COc1ccc(OC)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c1 12500571 XEWAZZHINXVIHO-LVXARBLLSA-N 444.487 4.717 0 40 IJAB CCCn1c(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)nc2ccccc21 12507672 DCMPSOPNYXIAHX-OMQIJLIKSA-N 434.584 4.592 0 40 IJAB COc1ccc(-c2c(C(=O)N3CCOCC3)c(C)nc3sc4c(c23)CC[C@@H](C)C4)cc1 12772148 YUBYPULTDXHVOU-OAHLLOKOSA-N 436.577 4.878 0 40 IJAB CCOc1cccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 13025349 BAGAXQJXECWWPV-HSZRJFAPSA-N 433.508 4.520 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SCc1cc(C)on1)O[C@@H](C)C2 13118043 JZKUYHMCHQSXCV-HNNXBMFYSA-N 438.549 4.927 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)c1C 14405344 RTDYAKIVAHCVLQ-UHFFFAOYSA-N 431.751 4.861 0 40 IJAB CCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 16688426 JVBHQHHPTQPHDI-CYBMUJFWSA-N 428.754 4.551 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)cc(C(=O)O)c2c1 18243986 BYZMWBPAPOOQPR-QMIHWGKISA-N 428.488 4.834 0 40 IJAB O=C(C[C@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)NCc1ccccc1 19962088 LAECVOKKSVRCIJ-QHCPKHFHSA-N 428.536 4.521 0 40 IJAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c1 20152658 BTIOHHIHNWHKQE-UHFFFAOYSA-N 430.913 4.618 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22410250 JUTHQSMKTKMYRN-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB CCN(C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1)C1CCCCC1 22534050 VIRMWIAUSUBQSM-SFHVURJKSA-N 426.582 4.621 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C 22539775 UYNIKDKDZDTXEB-SFHVURJKSA-N 449.016 4.543 0 40 IJAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(Cl)sc2Cl)cc1OCC 23533274 DKKFAROJPYNLJL-UHFFFAOYSA-N 431.341 4.563 0 40 IJAB CCc1c(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cnn1-c1cccc(Cl)c1 24636375 QYATXYPNEGODLG-UHFFFAOYSA-N 433.943 4.605 0 40 IJAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(C)Cc3cnn(C)c3)c2=S)cc1 24655983 IOOPANIVVSGHGZ-UHFFFAOYSA-N 438.988 4.855 0 40 IJAB COP(=O)(OC)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(-c2ccc(C)cc2)o1 27026422 OIJHFQXJQWDZFF-IBGZPJMESA-N 435.804 4.613 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 27161249 KBNSSVQXCUFXCJ-ZJSXRUAMSA-N 438.543 4.830 0 40 IJAB Cc1ccc2c(=O)cc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)oc2c1 28291271 RGZYQRCBYKWMNC-QFIPXVFZSA-N 432.564 4.966 0 40 IJAB COc1cccc(OCCNC(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)c1 32797083 SJVXZWJNFYPPGI-UHFFFAOYSA-N 429.476 4.529 0 40 IJAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N[C@@H](c1ccccc1)c1cc2ccccc2o1 32845953 VTVNPNVASTXUAM-RAXRNYJGSA-N 442.559 4.971 0 40 IJAB Cc1nc(COc2ccccc2C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)no1 32906991 XFBHCTONCJWISN-UHFFFAOYSA-N 442.447 4.535 0 40 IJAB COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 33689797 MTVOZUBIENQNRD-ZHZULCJRSA-N 426.538 4.589 0 40 IJAB CCOc1cccc2c1O[C@@H](c1cccc(OC)c1OC)N1N=C(c3cccnc3)C[C@@H]21 36352242 LQPPVHGLKZMDHE-CPJSRVTESA-N 431.492 4.740 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1cccc(OCc3cccnc3)c1)CC(O)=N2 36359949 XWQCYPUUUOQKQO-GOSISDBHSA-N 446.898 4.722 0 40 IJAB CC[C@@H](CCNC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C)n1cc(Cl)cn1 36616155 VTYDLSMMAZWORZ-HNNXBMFYSA-N 442.976 4.626 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3ccc(-c4ccno4)cc3)c3cnn(C)c3n2)cc1 36616278 PCCPEHHTBPLUOA-UHFFFAOYSA-N 425.448 4.551 0 40 IJAB Cc1ccc(-n2nnc(C(=O)NCCc3ccc(Cl)cc3)c2-c2ccncc2)cc1C 44156659 BPVYDOQOSKITNC-UHFFFAOYSA-N 431.927 4.572 0 40 IJAB COc1ccc2cc(CNC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)ccc2c1 48287444 PWSRWQBDOMVWQL-PPXQLYMYSA-N 446.591 4.672 0 40 IJAB CCc1ccccc1Nc1nc(N)nc(CN2CCC[C@H]2c2nc3ccccc3s2)n1 49563559 NFMJRNWABMVDRU-SFHVURJKSA-N 431.569 4.707 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccc(F)cc1 57489290 MRNDHQVUBDMJTR-UHFFFAOYSA-N 447.463 4.595 0 40 IJAB Cc1csc([C@@](O)(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)C(F)(F)F)n1 58140397 FQWJXSJJIWHVEP-NQIIRXRSSA-N 434.483 4.692 0 40 IJAB CC(C)(C)c1ncc(C(=O)N2CCC[C@@H]2C(=O)Nc2cc(Cl)cc(Cl)c2)s1 65475657 GBKVBUJBSFHODO-CQSZACIVSA-N 426.369 4.991 0 40 IJAB CN(c1ccsc1C(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 67245595 PDYQWMROLCQDNS-UHFFFAOYSA-N 439.002 4.847 0 40 IJAB CC(C)[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2ccccc2[nH]1 68785718 MVIOBCPMVAMRBZ-UWJYYQICSA-N 438.959 4.582 0 40 IJAB O=C(Nc1ccc(N2CCOC2=O)cc1)c1[nH]c2ccc(Br)cc2c1Cl 71821439 HPBDNDOOAUKSMN-UHFFFAOYSA-N 434.677 4.793 0 40 IJAB Cc1c(Cl)cccc1S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nnc(-c2ccccc2)o1 71889603 FHWMADWYYNDDPO-KRWDZBQOSA-N 443.956 4.657 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCCN2C(=O)CSc2nc(C)c(C)o2)n1 72390674 KGZMQCPZDZKZTQ-HXUWFJFHSA-N 437.569 4.606 0 40 IJAB CCOC(=O)[C@]1(Cc2cc(-c3ccc(F)cc3)no2)CCCN(C(=O)[C@H]2CC=CCC2)C1 72394110 UEOHJJUSOJAOOW-DFBJGRDBSA-N 440.515 4.551 0 40 IJAB CC(C)[C@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccccc1 95947438 QYMUGBWLWFWGPT-DEOSSOPVSA-N 425.536 4.801 0 40 IJAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccc(C)cc2)cs1 108030888 YGZPWMKGAGZQJK-HXUWFJFHSA-N 448.548 4.896 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 219679739 NWWNWNXQGUSARG-MRXNPFEDSA-N 445.357 4.871 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 220443586 CDYWMYXXVGJUTK-HNNXBMFYSA-N 446.475 4.550 0 40 IJAB CCN(c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(=O)(=O)CC 222389818 GRGMBRUFPPTBKZ-UHFFFAOYSA-N 436.577 4.705 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1 223123570 JHHDOGNYTQOQSO-QZTJIDSGSA-N 448.966 4.807 0 40 IJAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccco1 223337082 VIUDXXPQAYBSDY-XZOQPEGZSA-N 430.533 4.647 0 40 IJAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223497901 AMMCTMRTEQFBCW-XMMPIXPASA-N 438.930 4.928 0 40 IJAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)Cc1c(Cl)cccc1Cl 223655115 SUDDHBZZQUCZHS-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1NC(C)=O 224446742 HLHKXRMSESJAPB-UHFFFAOYSA-N 442.562 4.747 0 40 IJAB CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 225034505 YWULVOKCYHPYKJ-NRFANRHFSA-N 445.401 4.714 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 225202616 FDDAVTBXZVMEJN-SFHVURJKSA-N 445.401 4.715 0 40 IJAB O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 225579583 JBGOXVHEBLGUKI-UHFFFAOYSA-N 428.960 4.502 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225743052 BKMQABVGUIBIEH-UHFFFAOYSA-N 438.574 4.783 0 40 IJAB O=c1c(=Cc2ccc(OCc3ccccc3)cc2)sc2nc(-c3cccc(Cl)c3)nn12 254820336 YCDFLDUFSADXTD-UHFFFAOYSA-N 445.931 4.598 0 40 IJAB CCN(CC)C(=O)CN1CCC[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 257220263 DKFDNVRRBZPYRK-HXUWFJFHSA-N 433.518 4.739 0 40 IJAB Cc1c(C)n(C[C@@H](O)CN(C)Cc2ccc(OCc3ccccn3)cc2)c2ccccc12 257271462 MYKZTZCKZNUCFH-DEOSSOPVSA-N 429.564 4.725 0 40 IJAB Cc1nc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2n1-c1ccccc1 257300479 RUMFXEGHQPIMNH-UHFFFAOYSA-N 447.922 4.757 0 40 IJAB Cc1cccc(N2CCN(C(=O)C(=O)c3c(-c4ccccc4)cc4ccccn34)CC2)c1C 408636359 OXOYEAFDARXZBK-UHFFFAOYSA-N 437.543 4.755 0 40 IJAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(F)cc2)cc1C 408697095 HHVKKYKSQXBCRO-UHFFFAOYSA-N 429.451 4.730 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(S(=O)(=O)c4ccc(C)c(F)c4)CC3)n2)s1 585262513 CNUIWXTWJBEORC-UHFFFAOYSA-N 446.573 4.606 0 40 IJAB CC(=O)N1CCCCCCCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccccc21 643553364 OKNQHOKIGKGMJA-UHFFFAOYSA-N 444.579 4.891 0 40 IJAB CC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)N(C)C2)CC1 643565157 UDRJGAGIYYLEKA-UHFFFAOYSA-N 428.617 4.685 0 40 IJAB CN1CCCCCN(C(=O)CCC(F)(F)F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582640 CWSNMCZDZRJYPU-QUCCMNQESA-N 440.506 4.804 0 40 IJAB COc1ccc(-c2cccc(C(=O)Nc3ccc(OCC(=O)N4CCCC4)cc3)c2C)cc1 643586744 BCZDOBLDSKQPEJ-UHFFFAOYSA-N 444.531 4.924 0 40 IJAB O=C(C1CCCCC1)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccccc1)C2=O 1565550865 GXFYEUQQHMADIK-UHFFFAOYSA-N 430.592 4.961 0 40 IJAB CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)cc2Cl)cc1 845579 VNPYXYHIPLNFOV-GOSISDBHSA-N 436.364 4.824 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2Cc2ccccc2)cc1 874158 ZKYOQKXBPDEGTE-UHFFFAOYSA-N 445.544 4.986 0 40 IJAB O=C(c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1)c1cccc(Cl)c1Cl 1406359 YVUVBOWZKDSKHW-UHFFFAOYSA-N 446.309 4.654 0 40 IJAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)C(=O)N32)cc1 2098793 FALMIRZKFPINQZ-UKILVPOCSA-N 437.499 4.655 0 40 IJAB biogenic CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C)cc2)C1=O 2107511 BVZKBNPYHCIANB-OZXSUGGESA-N 429.564 4.742 0 40 IJAB biogenic COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C 2118281 RRHIZLCOQXUPFO-WIOPSUGQSA-N 442.515 4.752 0 40 IJAB biogenic CCCOC(=O)c1cc(NC(=O)c2sc3nc(C)cc(COC)c3c2N)ccc1Cl 2124114 GOOJXEQXCOWXTJ-UHFFFAOYSA-N 447.944 4.806 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCCC1=CCCCC1 2628540 YDPHCIFPESOXBL-UHFFFAOYSA-N 437.540 4.624 0 40 IJAB Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(-c3ccn(C(F)F)n3)s2)n1 2731614 OQWPHXQWJWHBRY-UHFFFAOYSA-N 425.827 4.578 0 40 IJAB Cc1c(-c2cc(C(=O)Nc3ccn(Cc4cccc(F)c4)n3)c3ccccc3n2)cnn1C 2805291 AQMPNMHWJZHQHM-UHFFFAOYSA-N 440.482 4.580 0 40 IJAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccccc1F 3255951 PCRHXUHBLOWWON-UHFFFAOYSA-N 433.361 4.779 0 40 IJAB CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 5099879 QSGAQKWTHIIAIA-HSZRJFAPSA-N 427.610 4.937 0 40 IJAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CC1=O 8752201 MPYZVMVAGZJJIT-LJQANCHMSA-N 427.504 4.644 0 40 IJAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCc1ccccc1CN1CCCCC1 8777550 MYPUUBZJYVYKCM-UHFFFAOYSA-N 447.627 4.864 0 40 IJAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 8831612 HCROIPJBDRNMQV-DPQIITEBSA-N 441.622 4.622 0 40 IJAB Cc1cc2oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c2c2occ(-c3ccccc3)c12 8877173 FNPDMGMLZHUJJT-QHCPKHFHSA-N 447.487 4.591 0 40 IJAB biogenic COC(=O)c1ccc2nc(NC(=O)COc3c(C)cc(Cl)cc3Cl)sc2c1 8904293 UJKZNWBUVRZZIJ-UHFFFAOYSA-N 425.293 4.716 0 40 IJAB CC1(C)CC(=O)c2c(nc(N3CCN(c4ccccc4)CC3)nc2Nc2ccccc2)C1 9060849 RKMUQDCWGLJFDT-UHFFFAOYSA-N 427.552 4.702 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 9231893 CGBCCMGYOQQZPW-JTQLQIEISA-N 428.113 4.748 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NCC1CCCCC1 9284007 WMSLGUSXAVSCIR-UHFFFAOYSA-N 426.611 4.844 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)n2C(C)C)cc1 9318256 VSIKNTNOGZBHCB-INIZCTEOSA-N 438.553 4.857 0 40 IJAB Cc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccc(NS(C)(=O)=O)c4)=NN32)c1 9489445 DVEVMWXPKKJDAV-LADGPHEKSA-N 433.533 4.609 0 40 IJAB CCOc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc1 9578794 VXXDZMJNCVVNPH-UHFFFAOYSA-N 436.986 4.692 0 40 IJAB Cc1c(CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)noc1-c1ccc(F)cc1 9728524 ZTBVZNZQQDYVKO-HSZRJFAPSA-N 435.499 4.569 0 40 IJAB C[C@@H](OC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1nnc(-c2cccs2)o1 12676357 MJMWZSMSZZYKIX-SNVBAGLBSA-N 448.913 4.898 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cccc(NC(=O)C(C)C)c1 12752867 KIOBAUWUYZKOAV-UHFFFAOYSA-N 429.879 4.967 0 40 IJAB Cc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(Cl)c2)c1 12871036 AZYIIXSLPBKGPU-IBGZPJMESA-N 442.972 4.803 0 40 IJAB COc1cc(-c2nn(CN(C)Cc3ccc(Cl)cc3)c(=S)o2)cc(OC)c1OC 13069220 PDCVWLOWHTWUQJ-UHFFFAOYSA-N 435.933 4.641 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2cccc(Cl)c2)cc1 13095364 FYRVCKRTAJVEDX-IRXDYDNUSA-N 443.927 4.548 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)/C(=C/c2cccnc2)S1 13575131 MKYKGTUYIKLERV-MZILQPGOSA-N 426.501 4.776 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(NC2CCCCC2)s1 14116148 WIRGKLFJKUAMTC-UHFFFAOYSA-N 442.614 4.816 0 40 IJAB Cc1cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc(C)c1Cl 14399137 JUMJVEJEWDOEBK-QGZVFWFLSA-N 437.927 4.688 0 40 IJAB CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cc(Cl)ccc1OCc1ccccc1 15016968 FDGHWDHCWZDDCP-NRFANRHFSA-N 428.916 4.842 0 40 IJAB CCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl 15229502 LOZMTJUPKACQEG-OAHLLOKOSA-N 440.824 4.765 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)SCc1nc(N)nc(Nc2ccc(F)cc2)n1 15496325 DQVZAWQBLDCVTO-GFCCVEGCSA-N 446.939 4.559 0 40 IJAB Cc1cc2c(cc1C)[C@@H](O)CC1(CCN(C[C@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 19125142 QUWUPOHAZZIQCB-SFTDATJTSA-N 436.379 4.994 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H]1c1nc(N(C)C)ncc1-c1ccc(Cl)cc1 19690056 VOKDDZRJCZHADX-KRWDZBQOSA-N 427.961 4.605 0 40 IJAB CC(C)NC(=O)c1cc([C@H]2CCN(Cc3c[nH]nc3-c3ccccc3)C2)nc2ccccc12 19761891 RCVZYIZEXQPSFU-FQEVSTJZSA-N 439.563 4.753 0 40 IJAB O=C(Nc1ccccc1SCc1cc(=O)n2ccsc2n1)c1ccc(Cl)cc1 20583041 DTIZFMHBGGDXNG-UHFFFAOYSA-N 427.938 4.954 0 40 IJAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 20765862 LLMXHOVFRNHADJ-FQEVSTJZSA-N 448.588 4.579 0 40 IJAB Cc1cc(C)cc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)c1 21099910 XFVRRYFTUCVFPY-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CCOC(=O)c1c(CSc2nnnn2-c2c(C)cccc2C)nc2ccccc2c1C 21542041 RBDNXNBXSNOWFW-UHFFFAOYSA-N 433.537 4.605 0 40 IJAB CC(C)[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccccc3Cl)N2C1=O 21936028 YUDLSQWMIYGFDM-ACJLOTCBSA-N 440.956 4.715 0 40 IJAB CCOc1ccc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)cc1OC 24870926 OLWKXBZBYWUEKF-UHFFFAOYSA-N 431.492 4.661 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(C)c1 24937671 MTOJPSWKNMIVLG-UHFFFAOYSA-N 434.923 4.865 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccncc3)nc3ccccc13)CC2 31034672 VHUBFCBDLKHYTM-UHFFFAOYSA-N 425.488 4.513 0 40 IJAB biogenic CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 32988956 XWMZMHMXJNEJKF-UHFFFAOYSA-N 448.466 4.875 0 40 IJAB C[C@@H]1CCCCN1C[C@]1(C)COc2c(Br)cc(Br)cc2C1=O 35193460 LPOZMPDPRTXQTO-PIGZYNQJSA-N 431.168 4.667 0 40 IJAB Cc1nc(N2CCCCC2)ncc1-c1cc(=O)[nH]c(Nc2ccc(Cl)cc2Cl)n1 35655390 AGDCANLGZCXYOR-UHFFFAOYSA-N 431.327 4.576 0 40 IJAB CCN(CC)CCCn1c(S)nnc1COc1ccc2cc(Br)ccc2c1 35679165 NRYCIARRQAVDLH-UHFFFAOYSA-N 449.418 4.793 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 39916598 BCAMLYMWKBFXFS-FQEVSTJZSA-N 448.466 4.650 0 40 IJAB CN(CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)[C@@H](c1ccccc1)c1ccccn1 48275734 JMRCVNLLTVWFFX-HLTVDCFTSA-N 434.584 4.587 0 40 IJAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@@H](c4ccc(F)cc4)[C@H]32)c1 66091737 HFUODYSENTUUDB-WOJBJXKFSA-N 433.487 4.560 0 40 IJAB O=C(Nc1ccccc1SCc1ccsc1)c1ccc(=O)n(-c2ccc(F)cc2)n1 72277340 IPVXWHFADAEAOL-UHFFFAOYSA-N 437.521 4.978 0 40 IJAB CCOC(=O)C[C@@H](OC(=O)CCc1c(C)nn(C)c1C)c1cc(Cl)cc(Cl)c1 72310808 JHRVHNVOBTZINM-GOSISDBHSA-N 427.328 4.514 0 40 IJAB Cc1cc(CN2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc(C)c1O 72330432 FSKZJEKNOIJYHI-REWPJTCUSA-N 435.593 4.849 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)Cc3c[nH]c4ccccc34)n2)n1 72375295 RLKPMQWNIVIHAH-QFIPXVFZSA-N 426.524 4.620 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@H]3CCCN3C(=O)CCOc3cccc(F)c3)n2)n1 72375662 VLGJPVDXVCVZDG-OAQYLSRUSA-N 435.503 4.504 0 40 IJAB Cc1nc(Nc2cccc([C@H]3CCCN3C(=O)CCc3nnc(C(C)C)o3)n2)sc1C 72375888 PWYRVSOKHKDWAD-QGZVFWFLSA-N 440.573 4.701 0 40 IJAB Cc1cnc(Nc2cccc([C@@H]3CCCN3C(=O)c3ccc4c(c3)CCCN4C)n2)s1 72375907 SFKJZNCKAXMMPF-NRFANRHFSA-N 433.581 4.950 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H]3CCCc4c3[nH]c3ccc(Cl)cc43)ccc12 96222677 UHTXFHNDHGCPCF-HXUWFJFHSA-N 436.895 4.809 0 40 IJAB biogenic O[C@H](COC(c1ccccc1)c1ccccc1)CN1CCN(/C=C/Cc2ccccc2)CC1 103451875 LKXIDJYWNIDXLJ-NIWNRFCXSA-N 442.603 4.528 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(CN2CCC[C@@H](C)C2)cs1 103974024 BZTHQELGQGOTPY-KGLIPLIRSA-N 438.391 4.544 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl 222539626 YBIRVRDIIGVGKB-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C 222703824 NUOXAUJDNCSGFE-GOSISDBHSA-N 430.589 4.699 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 222820902 RDNUTTJYVAUVPJ-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(Cl)c1 223223851 SLQHYOYWMNEBQI-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 223402015 HZYCVSVMCQDBHI-FQEVSTJZSA-N 434.939 4.580 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)cc(C)c1 223453691 DCQDZMIQJGURSZ-SANMLTNESA-N 446.566 4.761 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 223699453 PESIVKLNTJJPEP-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 223774118 PLYOYKIDQDPHNQ-ZEQRLZLVSA-N 441.560 4.512 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)cc1C 223793864 QZNOKOIYTBIMJG-UHFFFAOYSA-N 428.598 4.580 0 40 IJAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1C 224298341 TUXDWDFAYTXFHM-BJKOFHAPSA-N 434.609 4.940 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 224485626 FQFMYELMTLXRMU-IBGZPJMESA-N 447.044 4.805 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)cc1NC(C)=O 225310929 DTKMTQZSBQLVSP-RTWAWAEBSA-N 438.578 4.596 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 225422106 BYAXUXLRLKQSAH-SFTDATJTSA-N 426.626 4.603 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225424380 PHRXBDYXSXLKLJ-JOCHJYFZSA-N 447.044 4.949 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 225612794 XDELNZXKVNTRNT-CQSZACIVSA-N 425.331 4.617 0 40 IJAB COc1cccc2[nH]c(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(F)c5)o4)C3)cc12 257298337 RLGHRENUIXEQST-KRWDZBQOSA-N 433.483 4.914 0 40 IJAB CSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408555177 FECBYCGUIKZFET-LJQANCHMSA-N 440.590 4.601 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 408656423 MHWMSNVALZFQLK-FHQLIMNDSA-N 425.912 4.675 0 40 IJAB O=C(NCc1ccco1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704426 NGUPGHRROWNUBY-JOCHJYFZSA-N 426.925 4.637 0 40 IJAB O=C(Nc1nnc(C2CCOCC2)s1)NC1(c2cccc(C(F)(F)F)c2)CCC1 1218855056 NUALZMSJGNHGSL-UHFFFAOYSA-N 426.464 4.652 0 40 IJAB CN1C(=O)N(c2cccc(NC(=O)c3ccoc3)c2)C(=O)[C@@H]1c1cccc(Cl)c1Cl 1615610589 LQKAYNQKBDDFIE-SFHVURJKSA-N 444.274 4.978 0 40 IJAB O=C(NCCn1ccc2cc(Cl)ccc21)NC[C@@]1(Cc2ccc(F)cc2)CCC[C@@H]1O 1671617016 DOOKLSNEWVNZTF-UPVQGACJSA-N 443.950 4.507 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccccc2OC)cc1 882773 XUUZJKCMLHANOF-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 904545 XYOGDZVXLQZUKT-QGZVFWFLSA-N 442.544 4.710 0 40 IJAB O=C(c1ccc(Br)cc1)c1conc1C(=O)c1ccc(Br)cc1 987983 LSTZRGCTYMAMMR-UHFFFAOYSA-N 435.071 4.662 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2148554 WCYOMUPAEHAHEL-UHFFFAOYSA-N 443.455 4.654 0 40 IJAB biogenic CC(C)Cc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2)s1 2427350 XMVWJPIIEGFRST-LJQANCHMSA-N 435.480 4.732 0 40 IJAB O=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCc2ccccc21 2649424 JQENSQIMSZRBQD-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)OCc2cc(Cl)cc3c2OCOC3)CC1=O 2653966 UWZZWGBTLWJBLV-HZPDHXFCSA-N 443.927 4.816 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2C)cc1 2684469 KYDWKUBCMTYISK-UHFFFAOYSA-N 436.581 4.792 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccc(O)c3)n2)cc1 2799752 POULXSMETUMBDC-UHFFFAOYSA-N 449.454 4.998 0 40 IJAB Cc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(Br)cc3)C2)cc1 3865002 WAEJPRMGOIJFBQ-LJQANCHMSA-N 429.314 4.690 0 40 IJAB CCOc1ccc(C(=O)NCCCCCCCNC(=O)c2ccc(OCC)cc2)cc1 4614020 UZMUFVNEDQLLEN-UHFFFAOYSA-N 426.557 4.594 0 40 IJAB O=C(OC1CCCCC1)c1cc2cc(Br)cc(Br)c2oc1=O 8406378 HIBVRMAJYWBDKI-UHFFFAOYSA-N 430.092 4.808 0 40 IJAB O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1 8442759 ISMVRGZRXPUIDH-UHFFFAOYSA-N 435.471 4.987 0 40 IJAB Cc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1 8593945 ZUYDVSOOZQUDPM-UHFFFAOYSA-N 432.501 4.541 0 40 IJAB COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(OC)cc3)[nH]2)cc1 8595065 TWANJSPPZJPKAC-UHFFFAOYSA-N 437.565 4.912 0 40 IJAB aggregator COc1ccc(Cn2c([C@H]3CC(=O)N(c4ccc(OC)cc4)C3)nc3ccccc32)cc1 8710252 KGGJYOZIXDNKMK-IBGZPJMESA-N 427.504 4.622 0 40 IJAB C[C@@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1 8710710 IBGJJICYNJMZSN-IAGOWNOFSA-N 443.478 4.859 0 40 IJAB COc1ccc(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 8748521 NANCRMOZXVGFSI-HSZRJFAPSA-N 434.561 4.852 0 40 IJAB O=C(CSc1nc2ccccc2[nH]1)Nc1nnc(SCc2ccc(F)cc2)s1 8813839 QBOCKUGDIWABHE-UHFFFAOYSA-N 431.543 4.577 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)cc1 8844166 HOMVIUDMIZHLCU-UHFFFAOYSA-N 448.548 4.715 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3ccc(Br)o3)ccc1O2 9135379 ZPONBUZHSRVGFP-UHFFFAOYSA-N 427.254 4.985 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(F)c2)N1C[C@H](O)c1ccccc1 9344850 GYMSSNWHVYYXQN-UGKGYDQZSA-N 449.865 4.864 0 40 IJAB COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccccc2OC)c1 9374593 YLQGURXYUCWDCY-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB O=C(Nc1ccccc1N1CCCC1=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9376734 HVCNGOWUMMIIJK-UHFFFAOYSA-N 447.560 4.631 0 40 IJAB CCc1ccc(-n2c(SCC(=O)NCC3CCCCC3)nnc2-c2ccncc2)cc1 9507552 OKUZVKCGWBBZLI-UHFFFAOYSA-N 435.597 4.680 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccn(OCc2ccc(F)cc2)c1=O 9599667 JTHABJNQWIGJQY-UHFFFAOYSA-N 440.780 4.541 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1c(F)cc(F)cc1Br 9943379 FGNWJXMSIHZCPV-UHFFFAOYSA-N 426.242 4.508 0 40 IJAB O=C(Nc1cccc(Br)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10367999 GOMNSZANZUJVDX-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc(Br)ccc3Cl)ccc21 10971840 ZHZCLYVQJOPBQB-UHFFFAOYSA-N 437.721 4.736 0 40 IJAB O=S(=O)(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1cccc(Cl)c1 12763728 RFDHTIQMWZMANR-UHFFFAOYSA-N 437.352 4.779 0 40 IJAB CC(C)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12773729 CGNHOSAJIJNTAH-UHFFFAOYSA-N 428.598 4.946 0 40 IJAB CC[C@@H](Sc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1)C(=O)Nc1cc(C)on1 12874592 NIKSZDVFRSBKAH-OXQOHEQNSA-N 448.548 4.812 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ccc4c(c3)OCO4)ccc21 13098632 AGMXLUVNTORTSB-OAHLLOKOSA-N 430.460 4.727 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)NCc1cccs1 13141015 YHODXEHGLUZABS-UHFFFAOYSA-N 441.965 4.509 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)c2c(C)[nH]c3ccccc23)cc1 13147922 JWLJLHNMOVIHJG-UHFFFAOYSA-N 448.544 4.953 0 40 IJAB COc1ccc(C)cc1CN1CCC[C@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 14001510 LOIOGLKPSFDZTF-NZQKXSOJSA-N 435.593 4.843 0 40 IJAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)COc4ccccc4C)ccc3O)oc2c1 14270274 CXHAYYURIYTCEW-UHFFFAOYSA-N 447.516 4.709 0 40 IJAB Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl 16362403 HUTZIMNOZULRDR-UHFFFAOYSA-N 433.895 4.630 0 40 IJAB COc1ccc(C(=O)CN(C2=NCCCS2)c2ccc(Br)cc2)cc1OC 16769238 DHZGAGGHYOXKFO-UHFFFAOYSA-N 449.370 4.649 0 40 IJAB CCOc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)C=C2C 17102299 SRORUKIOUQBVGI-XMMPIXPASA-N 438.524 4.699 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)CCCc4ccncc4)CC3)noc2n1 19522046 MXWKTEAPKVHXFZ-UHFFFAOYSA-N 446.473 4.928 0 40 IJAB Cc1nc(C)c(C(=O)N2CCO[C@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)o1 19692408 JBPAJJSCZYQALM-FQEVSTJZSA-N 445.441 4.510 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1 19764738 QTBCZDQPCHUHRK-DEOSSOPVSA-N 448.542 4.590 0 40 IJAB CCCc1nnc2sc(-c3ccc(NC(=O)c4cc(Cl)ccc4OC)cc3)nn12 20609830 ZFNCWMGIKFTILH-UHFFFAOYSA-N 427.917 4.720 0 40 IJAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1 24662704 KYKMDDYWAUXCGB-OAHLLOKOSA-N 447.318 4.879 0 40 IJAB Cc1cccc(Cc2cnc(NC(=O)[C@@H]3CCCN(C(=O)c4ccco4)C3)s2)c1Cl 26041197 SXHMJRQKOCUTOS-MRXNPFEDSA-N 443.956 4.780 0 40 IJAB CCc1ccccc1-n1c(SCCn2c(=O)oc3ccccc32)nc2ccccc2c1=O 26113991 MUADKQFVXMWCRC-UHFFFAOYSA-N 443.528 4.648 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)sc2c1CCC2 27792883 JVDBONVIJXGUPD-LBPRGKRZSA-N 438.505 4.644 0 40 IJAB COc1cc(NC(=O)c2ccccc2OCc2nc(-c3ccc(C)cc3)no2)cc(OC)c1 32578827 FHQAKJHDLASXID-UHFFFAOYSA-N 445.475 4.894 0 40 IJAB Cc1ccc(Oc2ccccc2NC(=O)Cn2c(=O)c3ccccc3n3nc(C)cc23)cc1 32810244 JEPZZLMMZNESEE-UHFFFAOYSA-N 438.487 4.697 0 40 IJAB Cc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(C)c(C)sc2n1 32829867 OZJZBVAIXUZPOY-UHFFFAOYSA-N 434.487 4.598 0 40 IJAB CC(=O)N[C@H](CC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccs1 32879140 XNAGFGIJHNSGIW-NZQKXSOJSA-N 431.561 4.745 0 40 IJAB CCc1ccc(OCc2nnc(SCc3cc(=O)c4cc(F)ccc4[nH]3)n2CC)cc1 33067727 MHSOBRQDYHVQRW-UHFFFAOYSA-N 438.528 4.712 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccccc3n2)c1)c1ccccc1 33067805 WBISFQKPJDWKED-JOCHJYFZSA-N 427.504 4.714 0 40 IJAB C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 34896915 UCDMMWCWPVCHLL-MZNJEOGPSA-N 431.488 4.584 0 40 IJAB Cc1csc2nc(COc3ccccc3NC(=O)c3cccc(Cl)c3)cc(=O)n12 41077399 LBFMYESYDTUYAU-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB COc1cccc([C@@H](C)NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)c1 57487320 PBXRAVVRSSWMRE-OAHLLOKOSA-N 436.899 4.745 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 59372054 QSZNFKXPCWTMQI-UHFFFAOYSA-N 437.005 4.866 0 40 IJAB Cc1nc2n(c(=O)c1CCC1CCC(c3noc4ccc(F)cc34)CC1)CCC[C@H]2O 67664811 MMQCOLVEJIZWAR-ALLBUHFWSA-N 425.504 4.566 0 40 IJAB in-vitro O=C(Nc1nc2c(s1)CN(C(=O)Nc1ccccc1C(F)(F)F)CC2)c1ccco1 70638586 ILUXRFRCFFBXCO-UHFFFAOYSA-N 436.415 4.597 0 40 IJAB CN1CCC(C(=O)N2CCC[C@H](c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)C2)CC1 72350410 BXWPWIFORPLIRV-FQEVSTJZSA-N 445.529 4.739 0 40 IJAB CC(=O)Nc1ccc(CN2CCCCC[C@@H]2Cc2c(C(N)=O)sc3ccccc23)cc1 72370747 RTUYXPRNKPDULF-HXUWFJFHSA-N 435.593 4.946 0 40 IJAB Cc1ccccc1OCC(=O)N1CCC(c2nc3ccc(-c4cccs4)cn3n2)CC1 96267288 RPPVGNNIDNYHCA-UHFFFAOYSA-N 432.549 4.551 0 40 IJAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1)c1ccccc1O 96487568 SFHCMLVJBXHSDB-LOQDGXIQSA-N 446.459 4.558 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H]3CCCc4ccccc43)c2)cc1 222549609 JZJXWHXJOIHQDN-XMMPIXPASA-N 434.561 4.628 0 40 IJAB Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)c1 222744457 KUWARBZAGQNZLI-GOSISDBHSA-N 430.589 4.699 0 40 IJAB CC[C@H](C(=O)NCc1cccc2ccccc12)N(c1cc(Cl)ccc1C)S(C)(=O)=O 222885481 ACNJFBHQENJSGS-OAQYLSRUSA-N 444.984 4.663 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 223069030 DIPHXXAJRCJEEL-NHCUHLMSSA-N 425.579 4.835 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 223152983 JYHDPCSVDVLULY-OAQYLSRUSA-N 433.017 4.743 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 223164333 ORMNDQQCHBWDGY-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1C[C@@H]1CCCO1 223321531 OLTHQQSJZGWHMI-SSKFGXFMSA-N 437.590 4.977 0 40 IJAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223869377 ZOPLPVJOVZGQEB-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3cccc(C)c3)c2)cc1 224349602 VSNOHYBWEWCEKR-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@H](NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1C 224417494 QUHGBRLUCDADFL-DEOSSOPVSA-N 436.577 4.697 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl 224769639 MDRBFWRTLXHVKS-QFIPXVFZSA-N 432.967 4.991 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 225040168 ZLPGNNSQGWLOBH-SFTDATJTSA-N 432.564 4.859 0 40 IJAB O=C(O)CN(CCc1ccc(Cl)cc1)C(=O)c1ccc(OCc2ccccc2F)cc1 257306786 SVWPLTMINGIGNV-UHFFFAOYSA-N 441.886 4.828 0 40 IJAB CCc1nc(C)c(C(=O)N2CCO[C@H](c3cc(Cc4ccccc4Cl)cc(C)n3)C2)o1 257311102 UHYBELNDLCKUGW-NRFANRHFSA-N 439.943 4.707 0 40 IJAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCc3ccncc3)CCOCC2)cc1 257311188 UIICJOSDPXJASG-UHFFFAOYSA-N 434.511 4.552 0 40 IJAB COc1cccc(-c2cncc([C@@H]3CN(Cc4nc5ccccc5n4C(C)C)CCO3)n2)c1 257340128 ZERALXANCQUOPZ-VWLOTQADSA-N 443.551 4.656 0 40 IJAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@H](Cc2ccc3ncccc3c2)C1 257343571 ZTNCQGGMLPRECA-HXUWFJFHSA-N 442.519 4.600 0 40 IJAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(C(C)C)cc3)C(=O)O)n[nH]2)c1 408631662 GCYOEIPYCYBJJL-OCKHKDLRSA-N 425.510 4.830 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C1=O 408919628 ZJGLDFLUEGMLTO-CIAFOILYSA-N 434.517 4.597 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3)cc2)c1 408926007 WRFRNZLTUVELNE-UHFFFAOYSA-N 426.563 4.917 0 40 IJAB CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1 409179992 SPNXVHKWNRCXFK-UHFFFAOYSA-N 445.471 4.602 0 40 IJAB NC(=O)/C=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 409416235 MJPZFUMQZLKPSN-UTCJRWHESA-N 448.087 4.676 0 40 IJAB Cc1cc(CNC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)ccc1Oc1ccc(F)cc1 521819174 UJBUPIRHNOKBCG-HNNXBMFYSA-N 435.455 4.968 0 40 IJAB Cn1cc(NC(=O)c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)c(-c2ccccn2)n1 675583056 SATRFGUSYMYXEB-UHFFFAOYSA-N 444.882 4.834 0 40 IJAB O=C1O[C@]2(CCCN(C(=O)c3cc4c(Cl)cccc4[nH]3)CC2)CN1Cc1ccccc1 1848355856 NNKZUCACBGOBFP-DEOSSOPVSA-N 437.927 4.839 0 40 IJAB Cc1ccc(N)cc1NC(=O)[C@@H](C)Sc1nnc(COc2ccc3ccccc3c2)n1C 930551 CCOVHQYXTAYZNQ-MRXNPFEDSA-N 447.564 4.557 0 40 IJAB Cc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1 1340099 WVHGWRIQXAZCHU-UHFFFAOYSA-N 435.578 4.834 0 40 IJAB aggregator COC(=O)c1ccccc1SC[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1 1394098 LUWGBYIMLBXUNS-FYYLOGMGSA-N 433.529 4.978 0 40 IJAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1cccc(F)c1 2720638 RAEKDNPSDUGXDC-UHFFFAOYSA-N 444.491 4.737 0 40 IJAB CCOCCCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2ccccc2c1=O 2973438 UNOKUGIFANVAAJ-UHFFFAOYSA-N 445.972 4.516 0 40 IJAB O=C1/C(=C/Nc2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 3220666 GYKMKUXBRHHWOZ-UDWIEESQSA-N 432.863 4.704 0 40 IJAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1Cl 3483713 MBWRIEOTAMCOCZ-UHFFFAOYSA-N 447.274 4.943 0 40 IJAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 4178312 BZTQTIKTRLSDTC-UHFFFAOYSA-N 429.472 4.701 0 40 IJAB COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1=C2CC[C@@]2(C)C(=O)CC[C@H]12 8386942 FJZWJWKNZPCVAV-RCZVLFRGSA-N 437.561 4.745 0 40 IJAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 8450010 BEYYAGCQOUEDDW-ALICBKBLSA-N 430.287 4.748 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1cccc(F)c1 8598562 SKNQZBDAKYEREW-UHFFFAOYSA-N 445.446 4.547 0 40 IJAB Cc1c(N2C(=O)[C@@H](C)S[C@H]2c2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 8716668 XHYGQADZTOROSN-ASSNKEHSSA-N 448.375 4.958 0 40 IJAB COC(=O)c1ccc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)cc1 8844297 WRCBIFSOWQNPNN-UHFFFAOYSA-N 425.444 4.555 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C)n2Cc2ccccc2)c1 9125833 JZRGLTRBJDZDEP-UHFFFAOYSA-N 444.626 4.524 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc3ncc(Cl)cc3[nH]2)cs1 9126833 KHYZQTQYEJDUBH-UHFFFAOYSA-N 429.958 4.850 0 40 IJAB Cc1cc2oc(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)cc(=O)c2cc1Cl 9332848 ZRICNIZDDBYPDG-UHFFFAOYSA-N 434.901 4.585 0 40 IJAB CC(C)CN(C(=O)COc1ccc(OCc2ccccc2)cc1)c1nnc2n1CCCCC2 9387831 PQAAQYWNMZDIHN-UHFFFAOYSA-N 448.567 4.652 0 40 IJAB Cc1ccccc1OCC(=O)Nc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)O)c1 9425553 IXNUQYLULQJUMC-UHFFFAOYSA-N 438.867 4.616 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(Cl)cc1 9462095 HARVHFZDLLYYNR-CYBMUJFWSA-N 433.002 4.888 0 40 IJAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 9645787 QRQSSORSRYOEFO-UHFFFAOYSA-N 437.926 4.665 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCN3C(=O)CSc4ccccc43)sc2C)cc1 9646760 IEUWKIAJKQOYBJ-UHFFFAOYSA-N 439.562 4.595 0 40 IJAB C[C@H](Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccccc1 9892750 MOVBWPWJBSYIBC-KRWDZBQOSA-N 425.496 4.798 0 40 IJAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2C2CCCCC2)cc1 10015041 STPSISWSZVEFFH-MRXNPFEDSA-N 440.569 4.849 0 40 IJAB COc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)c1 10085029 WTIXKPBKUJBRMY-QGZVFWFLSA-N 445.544 4.822 0 40 IJAB O=C(CNc1ccccc1I)N[C@@H](c1ccccc1)c1cccs1 10179489 DHLAHSVAKOKMSA-IBGZPJMESA-N 448.329 4.670 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 10370056 CNQSKXXICLRTFP-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB COc1cccc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccccc4)n23)c1 12371594 HBZACOKCRAEXPX-UHFFFAOYSA-N 441.516 4.684 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)on1 12527040 PSMVLPPUWKRSPM-UHFFFAOYSA-N 433.436 4.837 0 40 IJAB O=S(=O)(Nc1cccc2cccnc12)c1cc(Br)ccc1Br 12541837 ALMQJAFMDFCZAE-UHFFFAOYSA-N 442.132 4.561 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3nnc(CC(C)C)s3)c2n1 12566982 FQMUGJALXJIFKA-UHFFFAOYSA-N 425.341 4.918 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 12786151 CMYPDCJTTAZVRG-AREMUKBSSA-N 432.539 4.537 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1 12869521 WGLXGAOYIRKZGY-MRXNPFEDSA-N 449.878 4.902 0 40 IJAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)C1=O 12871536 YHMSNUDCNDSTOS-XMMPIXPASA-N 449.894 4.538 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)c1 12874037 RHPJKRPDQQQKDD-UHFFFAOYSA-N 425.488 4.946 0 40 IJAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)C2=O 13007521 PNHLDAIWQODDJC-UHFFFAOYSA-N 449.551 4.944 0 40 IJAB CC(C)n1c(C(=O)O[C@@H](C(=O)NCCc2ccccc2)c2ccccn2)cc2sccc21 13561553 FIESJIHOEGZWBG-HSZRJFAPSA-N 447.560 4.936 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1 14224391 QAQVOKUACVCDTI-UHFFFAOYSA-N 448.386 4.674 0 40 IJAB CC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 15975026 UJQSIGFUNRVWII-OAHLLOKOSA-N 440.953 4.676 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(C(=O)COc3ccccc3)c3ccc(C)c(C)c3)cc2c1 16045374 AGAYQXIZILZDTI-UHFFFAOYSA-N 442.515 4.766 0 40 IJAB Cc1ccc(-c2nc3n(c2CNC(=O)c2ccc(Br)cc2)CCS3)cc1 17051234 ZUSLVRMZYNAFRZ-UHFFFAOYSA-N 428.355 4.657 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCC2)C1 19448739 JQPDCEQZUOJOAQ-HHHXNRCGSA-N 433.596 4.615 0 40 IJAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1 20451874 KPNWVCXBOUCEJO-HNNXBMFYSA-N 446.931 4.795 0 40 IJAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1ccc(Br)cc1 21577174 QQYKBSVGKMVQMC-UHFFFAOYSA-N 436.350 4.705 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccc1 22274067 AQRWRKIPVWMKGM-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB CCn1c(SCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)nnc1-c1ccco1 24579125 JXFOFPKFOWHNHT-OAHLLOKOSA-N 439.566 4.624 0 40 IJAB COc1ccc(C)cc1CN(C)C(=O)c1cnn(-c2ccc(Br)cc2)c1C 26196485 LJLGAEVHFKWUPG-UHFFFAOYSA-N 428.330 4.532 0 40 IJAB CC(=O)N1[C@H](C(=O)NCCc2ccc(Cl)cc2Cl)CS[C@@H]1c1ccc(C)cc1 27118170 XXUVPSTZJDJBAG-PZJWPPBQSA-N 437.392 4.623 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 30870081 NYAFTPIKDBQHST-CABCVRRESA-N 443.396 4.642 0 40 IJAB O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 32707880 JFOXCPGJYGCPQD-UHFFFAOYSA-N 447.364 4.635 0 40 IJAB COc1ccc(-n2cnnc2SCC(=O)N(C)C(c2ccccc2)c2ccccc2)cc1 32957480 CYFWOBBZZZPBFL-UHFFFAOYSA-N 444.560 4.616 0 40 IJAB C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 40164291 NTIXPPFPXLYJCT-MXBZBEJHSA-N 436.677 4.525 0 40 IJAB biogenic,in-man COc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2 49030446 SHNOCZNRCPOOLR-INIZCTEOSA-N 429.904 4.770 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccccc2c1=O 51357458 FVQLCCJONQYVJQ-UHFFFAOYSA-N 435.471 4.802 0 40 IJAB COc1ccc([C@H](C)NCC(=O)Nc2cc(C)c(Cl)cc2OC)cc1Br 57336039 VDDIEAVYJLEZJD-LBPRGKRZSA-N 441.753 4.717 0 40 IJAB CC(C)(C)OC(=O)NC[C@H]1CCCCN1Cc1nnc(-c2ccc(Cl)cc2Cl)o1 60269117 URHRIEGOOBKRCV-CQSZACIVSA-N 441.359 4.923 0 40 IJAB Fc1ccc(-c2nnn3c2nc(N2CCC(N4CCCCC4)CC2)c2ccccc23)cc1 67262660 RICPIVUAEZBYFU-UHFFFAOYSA-N 430.531 4.538 0 40 IJAB COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)c(OC)c1 68741147 VGBGWTPICSHZOB-UHFFFAOYSA-N 429.338 4.542 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)[C@@H](C)Cn4cccn4)C3)noc2n1 72390260 VTTDNAGMQOFWOO-GJZGRUSLSA-N 449.477 4.604 0 40 IJAB COc1ccc2cc(C(=O)N3CCc4nc(-c5cc(F)cc(F)c5)sc4C3)n(C)c2c1 72392003 NBEJDEQNTJGKDB-UHFFFAOYSA-N 439.487 4.787 0 40 IJAB COc1cccc2cc(C(=O)NCc3cc(-c4cccs4)n(C4CCCC4)n3)c(=O)oc12 90607079 FRYLDLUPHHSOSY-UHFFFAOYSA-N 449.532 4.772 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1ccc(C)c(C)c1 102344459 MVFHNQUZSRRWHB-DKKFBQAASA-N 439.533 4.588 0 40 IJAB COc1ccc(CCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1OC 216371894 AMYDGAYAUJNRJM-UHFFFAOYSA-N 428.381 4.993 0 40 IJAB CC[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 216462561 NOOCEUWFQZQAIK-VWLOTQADSA-N 432.539 4.917 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)sc2c1CCCC2 219678326 FUHNMIIYCLWJRN-LLVKDONJSA-N 438.343 4.582 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1C 220584087 WEUWWEATHPHZOZ-GOTSBHOMSA-N 430.614 4.732 0 40 IJAB C[C@H](NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc2c(c1)OCCO2 222716861 YJUCVCSDKHSIKM-HNNXBMFYSA-N 449.378 4.854 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1C 223438616 FSCLGEYSSRCOLC-NRFANRHFSA-N 442.625 4.832 0 40 IJAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 223701792 SHOYTYQOJOGWEK-NHCUHLMSSA-N 441.940 4.531 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1 223922138 LBOZERNMSHMWOZ-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1C 223977392 RLTOTWJAPNYWIM-VWLOTQADSA-N 444.575 4.540 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223980396 SOPLSGMRHVPDGA-AREMUKBSSA-N 428.576 4.786 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC(C)C)cc3)c2)c1 224140802 FUWMBXWPGPTQDT-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(Cl)cc3)c2)c1 224143080 ZTEHKBQKUDBBCZ-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc(C)c(C)c1 224625243 GASXOHUQTTTXGP-UHFFFAOYSA-N 433.504 4.940 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)C)cc1 224636013 XTJSONQZKNPRBV-SFHVURJKSA-N 430.976 4.784 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224975710 BCPNRYJQXIQUKF-QZTJIDSGSA-N 433.017 4.905 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1 225065090 QDVGCIYGYOOONK-VWLOTQADSA-N 436.596 4.939 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 225096638 KTGIZGNITPLWRT-WOJBJXKFSA-N 442.625 4.569 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C 225231525 HXRWPPJFNZYMGI-GOSISDBHSA-N 445.401 4.634 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225446419 JCHPQXLJWBPHQF-VQTJNVASSA-N 445.003 4.710 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CCc2nc(-c3ccc(-c4ccccc4)cc3)no2)c1 225833534 MCZTWHVZWXYKSN-UHFFFAOYSA-N 426.476 4.933 0 40 IJAB C[C@H]1Cc2cccc3c(=O)c(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cn1c23 225862548 QHZPAWRCKBJZOU-HNNXBMFYSA-N 446.938 4.552 0 40 IJAB CCCCCC(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCCCC2)CC1 257228907 FVUMZNXMJNQYMJ-UHFFFAOYSA-N 432.580 4.796 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@H]2CCCN(C(=O)C[C@H]3C(=O)N(C)c4ccccc43)C2)n1 257239831 HQZBZJRULGHVPL-XUZZJYLKSA-N 439.559 4.913 0 40 IJAB COc1cccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)c1 257267303 MGRIJAWNJOPULC-UHFFFAOYSA-N 439.895 4.655 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1Cl 260592290 SKQCWKYCWLHUCW-DYESRHJHSA-N 437.005 4.707 0 40 IJAB CCN(c1ccc(C(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)cc1)S(=O)(=O)CC 260815250 UVGMPDLRDPIDNJ-NRFANRHFSA-N 444.597 4.675 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccccc1)S(C)(=O)=O 260945378 USDGOWMFBJETRQ-XMSQKQJNSA-N 446.613 4.549 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Oc2ccccc2)cc1 408561822 VSLJIVORLFMFSG-GOSISDBHSA-N 446.528 4.938 0 40 IJAB Cc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1 408564120 XXNOCDCWDVUPEE-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB CCOC(=O)COc1ccc2ccccc2c1/C=C(\Sc1nc2ccccc2[nH]1)C(=O)O 408634953 VTBMVSLSTOFYPT-BKUYFWCQSA-N 448.500 4.876 0 40 IJAB CCc1ccccc1N1C[C@H](C(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 408649685 YZTQEKMFRHXUFT-CQSZACIVSA-N 435.749 4.965 0 40 IJAB Cc1ccc(C)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 408667372 QMPIHGCLPFFCNK-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)c1 408698662 QZZJVYKYQFXXFS-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB CCN1C(=O)S[C@@H](Cc2cc(Br)ccc2OCc2ccccc2F)C1=O 409143668 GZMWEPQXPFUFCK-KRWDZBQOSA-N 438.318 4.794 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)c1 409153354 HUKVBNWBVAGLDS-HKUYNNGSSA-N 430.618 4.613 0 40 IJAB C[C@H]1Oc2ccc(NC(=O)NCc3ccc(-c4ccc5c(c4)CCCO5)cc3)cc2NC1=O 506133792 BZDUYIPZMWWACE-MRXNPFEDSA-N 443.503 4.720 0 40 IJAB O=S(=O)(Nc1ccc(Cn2ccnc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1260275545 SBZALLOCQUADKJ-UHFFFAOYSA-N 449.376 4.770 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4cccc5ccncc45)C3)CCCC2)cc1 1848355667 BWDMFJQPDDVYCK-NRFANRHFSA-N 444.575 4.773 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2ccccc2)cc1)c1ccccc1 666095 AQMPGXYZXMZQRP-UXHICEINSA-N 436.577 4.536 0 40 IJAB Cc1cccc2cc(CN(Cc3ccccc3)C(=S)NCc3ccccc3)c(=O)[nH]c12 902432 GQRCEWWOISEKGD-UHFFFAOYSA-N 427.573 4.913 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccccc2O)cc1 1223796 VCHRZDZYNPPKPI-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(C(F)(F)F)ccc1Cl 2636708 CLGHZLOOCCIWEI-UHFFFAOYSA-N 433.135 4.831 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)SC2=N[C@@H](C(C)C)C(=O)N2c2ccc(C)cc2)cc1 3249277 FXKNDJMOWPJUOF-UWJYYQICSA-N 437.565 4.685 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N[C@@H](C)CCc1ccccc1 3351399 RBFHRTUKBDFBDB-HNNXBMFYSA-N 426.900 4.598 0 40 IJAB CC(C)(C)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 3400598 NTIXWTRCHWDVJX-UHFFFAOYSA-N 425.554 4.718 0 40 IJAB COc1cccc(CN(C(=O)CSc2nccn2C)C23CC4CC(CC(C4)C2)C3)c1 6369138 DNYVLOHHEJEKBR-UHFFFAOYSA-N 425.598 4.518 0 40 IJAB COc1cc(C)ccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(C)cc2)n1 8853029 GFIUCAWAKVLLAS-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB O=C(/C=C/c1ccccc1)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 8920671 BNLPAAOMZQVOGL-VAWYXSNFSA-N 433.924 4.600 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189593 OYFGAVBVIGJWRD-SFHVURJKSA-N 439.972 4.958 0 40 IJAB biogenic CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)cc1C)S2 9295000 HCXMVDPJIXBZPQ-WOJBJXKFSA-N 441.988 4.899 0 40 IJAB CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccn1 9441670 IBCGBGZZGCWAGY-QFIPXVFZSA-N 442.906 4.941 0 40 IJAB Cn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 9540379 HQEQMMJVAKNAKI-UHFFFAOYSA-N 441.000 4.709 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cc2c(F)cccc2s1 9581902 NFWFWPGHZVAEHM-UHFFFAOYSA-N 438.480 4.923 0 40 IJAB COc1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC 9704310 KTMCTCAYJPYOOK-UHFFFAOYSA-N 427.504 4.529 0 40 IJAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccc21 9726978 DIOXPVDNGCIWCR-XMMPIXPASA-N 446.934 4.757 0 40 IJAB C[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)Nc1ccc(C(N)=O)cc1 9730941 POOXIJZKFNDWKZ-HNNXBMFYSA-N 443.532 4.592 0 40 IJAB COc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cc1 11613701 JTKCAGZXMRNZDP-UHFFFAOYSA-N 427.489 4.781 0 40 IJAB COc1cccc2cc(-c3cc(=O)oc4cc(OC(=O)c5cccs5)ccc34)c(=O)oc12 11866180 WNMYLOSDEKBXHB-UHFFFAOYSA-N 446.436 4.856 0 40 IJAB biogenic C[C@H]1CN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 12419683 SMPBLAKGUHEPHH-BETUJISGSA-N 438.958 4.503 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12636649 USPRDMFVMIBBBZ-JOCHJYFZSA-N 434.565 4.684 0 40 IJAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NC2CCCCCC2)cc1OC 12690461 YPCTVKOGYUHTHC-UHFFFAOYSA-N 442.581 4.887 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1cccc(C)c1 12868317 KSDCSVHASQPYMA-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB COc1cccc(NC(=O)Cc2csc(SCc3cc(OC)cc(OC)c3)n2)c1 13010337 LPALSAQHLKOMMM-UHFFFAOYSA-N 430.551 4.642 0 40 IJAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4cccc(C)c4)c3)nc2s1 13368264 VQTXSUFMCMHERY-UHFFFAOYSA-N 448.548 4.633 0 40 IJAB CC[C@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccccc1)S(C)(=O)=O 13711750 GMEUYCFCVYEVTQ-JOCHJYFZSA-N 449.576 4.998 0 40 IJAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 13845014 UMBHYKSFEGRWFT-DYESRHJHSA-N 442.629 4.543 0 40 IJAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13845199 XPFVZWKLKPCCSD-MRXNPFEDSA-N 428.941 4.800 0 40 IJAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1 13998001 CMGVUHUSWCEZMT-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CN(CCOc1ccccc1Cl)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 14185412 WHNOVUHKJNBNHD-UHFFFAOYSA-N 441.881 4.508 0 40 IJAB COc1ccc(-c2nc(NC(=O)COCc3nc4ccccc4s3)sc2C)cc1 14202067 KXBQCAFHVLIOLR-UHFFFAOYSA-N 425.535 4.892 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)o2)cc1C 14526343 GIKWLGDNTMDVAT-IBGZPJMESA-N 429.524 4.691 0 40 IJAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c(OC)c1OC 15082129 JUCDDPPCDXRCRT-CQSZACIVSA-N 439.489 4.613 0 40 IJAB O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 15351427 ATEDXSHKLBNYCS-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB Cc1ccc2nc(COc3ccccc3NC(=O)Nc3ccc(C)c(F)c3)cc(=O)n2c1 15865497 SHIQLHGRLOXARX-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB Cc1cc(C)cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c1 17010957 XVKSUQATYKXTQH-UHFFFAOYSA-N 436.581 4.942 0 40 IJAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 17097480 NGQRSGCGZHGZGW-VAWYXSNFSA-N 431.473 4.805 0 40 IJAB c1ccc2sc(N3CN(C[C@H]4CCCO4)CN(c4nc5ccccc5s4)C3)nc2c1 17101632 MQZZIMWCUWUSLP-MRXNPFEDSA-N 437.594 4.586 0 40 IJAB CC(C)CNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 17128444 FUJIEZHIVCIANJ-UHFFFAOYSA-N 434.867 4.545 0 40 IJAB CCOc1ncccc1C(=O)N1CCC[C@H](c2nc(Nc3ccccc3)n3ccsc23)C1 19531403 ZDYFQGKMVVNBSC-KRWDZBQOSA-N 447.564 4.953 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)CC2)s1 19705809 STKOUAIJPMSECO-UHFFFAOYSA-N 438.528 4.566 0 40 IJAB CCCN1C(=O)CCc2c(C)nc([C@H]3CCCCN3Cc3nc4ccccc4n3CC)nc21 19741007 UKNGRPLODQZAET-JOCHJYFZSA-N 446.599 4.571 0 40 IJAB O=C(CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12 20397485 CJMMBUSNZYNGGW-NRFANRHFSA-N 446.576 4.580 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22280817 AQCSTKTZDISIEO-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)Cn1nc(C(C)(C)C)[nH]c1=S 22757280 OPDQKARFMHDANL-UHFFFAOYSA-N 433.025 4.843 0 40 IJAB O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 22930694 ZFSJHLZNGULZKQ-UHFFFAOYSA-N 425.882 4.505 0 40 IJAB COc1ccccc1C(=O)Nc1cc2c(cc1SC1CCCCC1)n(C)c(=O)n2C 28049192 WDTGBUHGQAUPSR-UHFFFAOYSA-N 425.554 4.563 0 40 IJAB CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 43741330 XDBHFLWZLDVQGE-YSBYIQCSSA-N 429.564 4.775 0 40 IJAB biogenic Cc1ccc2c(c1)N(Cc1nc(-c3ccccc3OCc3ccccc3)no1)C(=O)CO2 64999190 ZZJVEEWZPNPJHG-UHFFFAOYSA-N 427.460 4.550 0 40 IJAB Cc1ccc(OCc2nc(CC(=O)Nc3ccc(Br)c(C)n3)cs2)cc1 72305642 VDEZJMPGOREYOQ-UHFFFAOYSA-N 432.343 4.678 0 40 IJAB CC(=O)N1CCC(N2CCC[C@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)CC1 72358199 UZQONRZTLUXDFI-QHCPKHFHSA-N 431.502 4.839 0 40 IJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1nc(-c2cccc(Br)c2)no1 95482388 KAEMPNVUMXGFEG-SFHVURJKSA-N 444.329 4.590 0 40 IJAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 100744156 WKKUFXUKJXXSAZ-KFMSBCHRSA-N 430.287 4.748 0 40 IJAB Cn1c(=O)c(C2=Nc3ccccc3N[C@@H](c3ccc4c(c3)OCO4)C2)c(O)c2ccccc21 104827595 QHWIBGUVIPHIIT-LJQANCHMSA-N 439.471 4.651 0 40 IJAB CCOc1cccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(CC)S2(=O)=O)c1 219186139 LBOVUTSXHQJDSV-UHFFFAOYSA-N 448.544 4.653 0 40 IJAB O=C(NCc1nc(-c2ccccc2Cl)no1)C1CCN(Cc2cccc(Cl)c2)CC1 219412239 XYPZPRAJEPKIMV-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB Cc1ccc(-c2noc(CN(C)C(=O)CCCN3C(=O)c4cccc5cccc3c45)n2)cc1 219474962 WDWFKGRWIVRTGN-UHFFFAOYSA-N 440.503 4.597 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(C)c1 223200831 GMZCPSMUJSHSFU-MSOLQXFVSA-N 445.401 4.632 0 40 IJAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223286258 COBRVDSBZQBLTI-FCHUYYIVSA-N 441.000 4.838 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(C)cc1 223780178 DFEUYBQTCPXECG-SFHVURJKSA-N 433.017 4.825 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(Cl)c1 224182865 RLNRXOCPYNNUGS-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccccc2F)[C@H](C)C(=O)NCC(C)C)cc1 224204232 DWCUQCNEVMLLJQ-LJQANCHMSA-N 430.589 4.557 0 40 IJAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 224561011 TXFBTBQKFVPMPS-HNNXBMFYSA-N 430.913 4.547 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 225155975 UUJRPZVCRSSADG-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1OC 225176246 KEDKBGLMOLUGFD-RTWAWAEBSA-N 438.578 4.677 0 40 IJAB OC1(c2csc(CN3CCc4ccccc4C3)n2)CCN(C2CCC(F)(F)CC2)CC1 225425362 APGCGLJOJZWZSG-UHFFFAOYSA-N 447.595 4.563 0 40 IJAB biogenic,in-vitro O=C(c1n[nH]c2c1CCCCCC2)N1CCC(c2cccc(Nc3ccccn3)n2)CC1 257231849 GIJODDLSMJFFCH-UHFFFAOYSA-N 430.556 4.622 0 40 IJAB O=C(N1CCC2(CC1)C[C@H](Oc1ccccc1)CO2)C1(c2ccc(Cl)cc2)CCC1 257329928 XMBIBXCIMZFFJD-QFIPXVFZSA-N 425.956 4.991 0 40 IJAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccc(C(=O)O)cc4)CC[C@@H]3O[C@H]21 257334849 YHPWTIDAAGIQNS-CMCISMSHSA-N 437.536 4.533 0 40 IJAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 408637022 FMPMWPVEDLBOEP-UHFFFAOYSA-N 437.308 4.733 0 40 IJAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 408660621 BHDKIMLGTAFHEY-UHFFFAOYSA-N 430.504 4.876 0 40 IJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 408694814 MVFDUZMCQGIFCR-OAQYLSRUSA-N 442.512 4.731 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 409075487 WENRLCXHJMTQCI-FHXOWUIVSA-N 431.897 4.517 0 40 IJAB CCOc1ccc(Br)cc1C[C@H]1SC(=O)N(Cc2ccc(F)cc2)C1=O 409147298 WGHLNDLLUQAYEA-QGZVFWFLSA-N 438.318 4.794 0 40 IJAB CN(c1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 409349592 VRLOMVJCEPUDTM-UHFFFAOYSA-N 448.588 4.607 0 40 IJAB c1ccc2c(c1)CC1(CCOCC1)[C@H]2NCCCN[C@H]1c2ccccc2CC12CCOCC2 575791546 ZSEXJSUHDPIFFZ-SVBPBHIXSA-N 446.635 4.744 0 40 IJAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 643570591 KSNDESVNOPYPGY-UHFFFAOYSA-N 438.616 4.540 0 40 IJAB Cc1cccc(NC(=S)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)c1 884926 OEEPWAMMYLFFIH-JOCHJYFZSA-N 435.593 4.831 0 40 IJAB Cc1cccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)c1 1105873 YJPWOLOAPKQOPB-OAQYLSRUSA-N 433.895 4.645 0 40 IJAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2F)cc1 2287977 SQNXUTNQYVHCST-RPWUZVMVSA-N 426.451 4.639 0 40 IJAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)CCCC2 2617331 SQWSECMJLVOLPW-UHFFFAOYSA-N 442.581 4.569 0 40 IJAB CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(CC)cc1 2719014 IOGWFLUQTHDZIV-QFIPXVFZSA-N 442.625 4.919 0 40 IJAB O=C(NCCC1=CCCCC1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 4084406 KLGDUVLGRKMZRB-ZCYQVOJMSA-N 425.532 4.645 0 40 IJAB biogenic Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1C 7496788 SAYYAVSQMJLHIK-UHFFFAOYSA-N 427.976 4.904 0 40 IJAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(c2nc(-c3ccc(C)cc3)cs2)C1)C(=O)c1ccccc1 8715707 POLRJXGVHCQEFB-PZJWPPBQSA-N 448.544 4.676 0 40 IJAB COc1ccc(NC(=O)Cc2c(C)c3cc4c5c(oc4cc3oc2=O)CCCC5)c(OC)c1 8791400 MQFNDASZSBDESV-UHFFFAOYSA-N 447.487 4.925 0 40 IJAB biogenic Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 8810839 WTWHKKOVUHAKSK-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB Cc1onc(-c2ccccc2)c1C(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8825567 ZOTSPYXKFYZMGY-UHFFFAOYSA-N 443.484 4.972 0 40 IJAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CC=C(c2ccccc2)CC1 8861994 IEWFRXYEFLKGCJ-UHFFFAOYSA-N 433.558 4.502 0 40 IJAB COc1cc(NC(=O)Cc2ccc(F)cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 9056970 BWYAGSUAJKFHLW-UHFFFAOYSA-N 433.888 4.502 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2ccc(F)cc2)CC1 9063635 IDSKLXQNWYGXDD-UHFFFAOYSA-N 437.559 4.693 0 40 IJAB O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1 9391200 KDYPYCFRTJCELO-VLSFKVKESA-N 447.560 4.649 0 40 IJAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4cccc(Br)c4)C3=O)ccc2c1 9596477 FTHANNKVYMDOLM-JOCHJYFZSA-N 439.309 4.578 0 40 IJAB C[C@@H](NC(=O)CSc1nnc2sc3ccccc3n12)C12CC3CC(CC(C3)C1)C2 9613517 KVTQHBILBCWCSH-ZHHULCEESA-N 426.611 4.757 0 40 IJAB O=C(Cc1ccccc1)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907512 XLWIBETWMVGNBP-UHFFFAOYSA-N 433.462 4.663 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc2ccccc2o1 10136581 LLHRIXPRIROHGD-UHFFFAOYSA-N 432.427 4.859 0 40 IJAB O=C(NCc1ccc(Cl)cc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1 10313812 QZLMIJLVTWIILE-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB O=C(CCn1cnc2ccccc2c1=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12 10914782 HOZPIJYETFLPFN-MHZLTWQESA-N 449.510 4.551 0 40 IJAB COc1ccc([C@@H]2CN(C/C(C)=C/c3ccccc3)C[C@H]2c2cc(O)nc(C)n2)cc1OC 12163392 WMUCTSINGCISPZ-FXPRHUDCSA-N 445.563 4.794 0 40 IJAB CC(C)C(=O)N1CCCc2cc(-c3csc(N(C)C(=O)Cc4ccccc4)n3)ccc21 12220036 ULWOFQQWSBDRDB-UHFFFAOYSA-N 433.577 4.951 0 40 IJAB COc1cccc(CN(C)C(=O)c2ccc(OCc3cn4cccc(C)c4n3)cc2)c1OC 12520181 SDLXPYFUIMIFFA-UHFFFAOYSA-N 445.519 4.511 0 40 IJAB O=C(COc1ccc(Oc2ccccn2)cc1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 12537813 DXWPQVFCRQLECG-UHFFFAOYSA-N 446.503 4.953 0 40 IJAB COc1cccc(C(=O)N(Cc2ccc(C)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)c1 12644788 AAUXSGVIUQQPTP-UHFFFAOYSA-N 442.515 4.696 0 40 IJAB Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccc(I)cc3)c12 12815780 KLHQUIGLQRNLSQ-UHFFFAOYSA-N 445.216 4.648 0 40 IJAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCC(=O)C(C)(C)C)ccc34)c(=O)oc12 12883419 VMHVYKBXUAABEU-UHFFFAOYSA-N 448.471 4.877 0 40 IJAB biogenic CC[C@H](C(=O)Nc1cccc(Cl)c1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716676 NYXDQTJTRDJVNP-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CN1C(=O)[C@@H](NC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21 13732963 UHNQPWPDJDOCTQ-RUZDIDTESA-N 434.499 4.801 0 40 IJAB COc1ccc2[nH]cc(CCNC(=O)CCn3ccc4ccc(Br)cc43)c2c1 13734645 HJAZIHMVXROPDI-UHFFFAOYSA-N 440.341 4.643 0 40 IJAB O=C(CCc1ccccc1F)NCCn1ncc(-c2ccncc2)c1-c1ccc(F)cc1 19348657 RXKBJWJIOQUIHU-UHFFFAOYSA-N 432.474 4.639 0 40 IJAB CC(C)Nc1n[nH]c2nc(C3CCN(C(=O)C[C@H]4C=CCC4)CC3)cc(C(F)(F)F)c12 19744664 GQEREWTUYDKHEK-AWEZNQCLSA-N 435.494 4.859 0 40 IJAB CCCCCCOc1ccc(N2C(=O)C[C@H](NCCc3ccc(Cl)cc3)C2=O)cc1 20171873 POOVOPHFEYQUJT-QFIPXVFZSA-N 428.960 4.763 0 40 IJAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OCC)cc2)n2c1nc1ccccc12 20675706 ZCJVEQXTECRCJG-PKTZIBPZSA-N 449.551 4.741 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c[nH]nc2-c2cccs2)c(OC)c1 22195826 LDUOVHASBJNROU-JOCHJYFZSA-N 432.505 4.927 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 22273906 FYEGIFLIEABYKL-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 22276562 WXLSAEMODSVJAZ-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1)[C@@H]1CCCO1 25509227 JIDQZFKZVVUPQR-GHTZIAJQSA-N 438.574 4.715 0 40 IJAB C[C@@H](NC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)c1ccc(NC(=O)C2CC2)cc1 27292330 IYNQYJMJRRLVRL-CQSZACIVSA-N 439.462 4.778 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1 27580170 DXYFKEGATUDHSS-UHFFFAOYSA-N 447.516 4.809 0 40 IJAB O=C(Nc1cccc(NC(=O)c2ccc(Br)s2)c1)c1ccc2c(c1)OCO2 27601187 LCPGHPPBLPIWRI-UHFFFAOYSA-N 445.294 4.744 0 40 IJAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 27663798 JKHNCNFFPKDCCB-QHCPKHFHSA-N 425.440 4.576 0 40 IJAB O=c1c(Nc2ccc(F)cc2)nnc(SCc2ccccc2Cl)n1-n1cccc1 28536147 QDMUIMRMWOPHEL-UHFFFAOYSA-N 427.892 4.580 0 40 IJAB CC(=O)Nc1cccc([C@H](C)N(Cc2ccccc2)C(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1 29060084 YOBGZWYJKAGFFD-BVZFJXPGSA-N 442.515 4.517 0 40 IJAB O=C(c1cccc(Cl)c1)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F 32101380 ZJZPMHHGTQBFQV-MRXNPFEDSA-N 447.638 4.604 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)CSc3nc4cc(Cl)cc(Cl)c4[nH]3)ccc21 32724105 KACKJACTUCIRCR-UHFFFAOYSA-N 435.336 4.510 0 40 IJAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 32900654 XSOLDXNMRUBPRG-SFHVURJKSA-N 428.492 4.860 0 40 IJAB CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cccc(Cl)c2Cl)=N1 57401886 GIGNUWINQGHIMI-UHFFFAOYSA-N 437.352 4.749 0 40 IJAB O=C(N[C@H](CC1CCCCC1)c1ccccc1)c1cccc(N2CCCS2(=O)=O)c1 58297791 SYQVSANFOGGSDA-HSZRJFAPSA-N 426.582 4.668 0 40 IJAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)c3ccc(F)cc3)c2)o1 67206625 LJSDABZDJRYZQO-UHFFFAOYSA-N 449.507 4.818 0 40 IJAB COc1cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc(OC)c1OC 72230014 IYMWHKMCXBGPMM-NRFANRHFSA-N 427.884 4.700 0 40 IJAB Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(C(=O)c4cccs4)CC3)c12 72335977 JSUVFWIPWOUXGW-UHFFFAOYSA-N 446.576 4.842 0 40 IJAB CCCc1cc(C(=O)N2CCCC[C@H]2Cc2c(C(=O)N(C)C)sc3ccccc23)no1 72370576 YGCJYJJZMRJIKU-INIZCTEOSA-N 439.581 4.781 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)c3[nH]nc4c3CCCCC4)C2)n1 72374964 WFXDWAHBCRFRME-IBGZPJMESA-N 444.583 4.849 0 40 IJAB O=C(CC1CCCCC1)N1CCC[C@@H](c2nn(CCOc3ccccc3)c3nccnc23)C1 72395886 XURCDUMSQBTIBB-OAQYLSRUSA-N 447.583 4.582 0 40 IJAB CCCCCn1c(=O)[nH]c2cc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)ccc2c1=O 96320178 GUWDJJRQFOLGCR-UHFFFAOYSA-N 444.413 4.616 0 40 IJAB CC(=O)Nc1ccc(NC(=O)N[C@H]2CCN(C(C)C)[C@H]2c2ccc(Cl)c(F)c2)cc1 97046075 YVPCDJJNWZBXTP-SFTDATJTSA-N 432.927 4.783 0 40 IJAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C 138640779 GGVAAWSTLTWOFI-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cc(C)ccc2C)cc1 149943968 RSVATRXNFPAOCN-UHFFFAOYSA-N 428.598 4.646 0 40 IJAB Cc1cccc(-c2noc(CN(C)C(=O)C3CCN(Cc4cccc(Cl)c4)CC3)n2)c1 219412563 PTBGLZGQFFFPJI-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1NS(=O)(=O)c1ccccc1 222777527 NMJOHERWQPSTGW-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)c(C)c1 224195931 CMSKJMDOLXGZFZ-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB Cc1ccccc1NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224430684 BXSPJRPEHPCFJL-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 225082799 GUWGTVWHAKFDEC-LJQANCHMSA-N 436.577 4.706 0 40 IJAB O=C(COc1ccccc1)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1 225252526 CYWMRQUATOVOTN-UDWIEESQSA-N 427.526 4.979 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1 225549088 BOMYVIIHIPJXOA-VWLOTQADSA-N 446.616 4.863 0 40 IJAB O=C1CCCN1Cc1ccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 225648845 BATWNZVQVDKPPY-UHFFFAOYSA-N 441.906 4.968 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 225666112 QRYMDDUCFRBPCZ-AVRDEDQJSA-N 428.548 4.543 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)s1 225679595 QRVFTQDWHGJVDQ-FGZHOGPDSA-N 436.606 4.761 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 225700164 XSKMRHVKYIWJPO-NRFANRHFSA-N 433.017 4.905 0 40 IJAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1 225713087 MQUBWEHHPPBRGE-IBGZPJMESA-N 448.610 4.718 0 40 IJAB CC(C)(C)NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1 225895823 JZKHZUYQNDWNFW-UHFFFAOYSA-N 444.608 4.602 0 40 IJAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccccc3)n2)CC1 225927919 WVIMKJAIGIPXKI-UHFFFAOYSA-N 438.645 4.580 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)C1 247952249 CHAQSPHNEMXNLN-MQVRAZHGSA-N 448.632 4.557 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)C2CCCC2)CC1 257343522 ZTIVBZYDFKGYKM-UHFFFAOYSA-N 433.596 4.615 0 40 IJAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409223512 FSJRVKADQFGELW-GIJQJNRQSA-N 443.887 4.944 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4cccc(Cl)c4C)n3C)oc12 409338938 CIMYANMOOKEXDR-UHFFFAOYSA-N 442.928 4.930 0 40 IJAB Cc1ccc2[nH]c(C(=O)N3C[C@@H]4CCCN(C(=O)c5cc6cc(C)ccc6[nH]5)[C@@H]4C3)cc2c1 531355778 NRBWAFNKBSMEAK-AVRWGWEMSA-N 440.547 4.643 0 40 IJAB O=C(c1ccccc1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1 643589436 SNQUYXVPOOHRHP-UHFFFAOYSA-N 434.580 4.611 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2cccc(C)c2)c1C 872083 QKZSKEGJLQBESC-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)cc2c1 875289 HMMMYOFWHOZCAD-UHFFFAOYSA-N 425.573 4.762 0 40 IJAB CCOC(=O)c1c(NC(=O)/C(Br)=C/c2ccccc2)sc(C(C)=O)c1C 955910 RMTKGASLTOOCHK-UVTDQMKNSA-N 436.327 4.810 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1 1333777 IGYOPAXGIZIATJ-HSZRJFAPSA-N 437.540 4.658 0 40 IJAB CCCCn1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc3ccccc3nc21 2416901 KQKOGSJMABUGMZ-UHFFFAOYSA-N 434.496 4.663 0 40 IJAB Cc1ccc(Nc2nc(COC(=O)C[C@H]3Sc4ccccc4NC3=O)cs2)cc1 2657267 XRLHKMLIOGEGJU-GOSISDBHSA-N 425.535 4.741 0 40 IJAB CCCCn1c(NC(=O)c2ccc(F)cc2)c(C(=O)OCC)c2nc3ccccc3nc21 3169822 IULJUCKBWMVKQD-UHFFFAOYSA-N 434.471 4.953 0 40 IJAB Cc1ccc(-c2csc(=S)n2CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 3342952 DNPWGAGCGAQOLA-UHFFFAOYSA-N 425.579 4.730 0 40 IJAB O=C(Cc1csc(NC(=O)c2cccs2)n1)Nc1ccc(OC(F)(F)F)cc1 8726283 PWHGEXNHJIMULO-UHFFFAOYSA-N 427.429 4.537 0 40 IJAB COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1ccccn1 8740437 QEUTXHSKPGWBQK-NZQKXSOJSA-N 445.544 4.552 0 40 IJAB biogenic CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846095 QMSDFSSOHKJGCT-HSZRJFAPSA-N 426.472 4.641 0 40 IJAB O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 8917676 GLTWOUIGBPGJDX-HNNXBMFYSA-N 437.945 4.523 0 40 IJAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 8942103 AOWLWVQSVNNLSB-OLZOCXBDSA-N 431.587 4.820 0 40 IJAB C[C@@H](Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)NCc1ccc2c(c1)OCO2 9056726 NLUXEPAXRRLUMX-OAHLLOKOSA-N 431.517 4.809 0 40 IJAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4OC)cc3O)nc2c1 9064879 XWOKLWNRDCHBEH-UHFFFAOYSA-N 447.516 4.898 0 40 IJAB Cc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21 9128995 COWCMTJQAQANGE-QHCPKHFHSA-N 427.859 4.696 0 40 IJAB CCCCN1C(=O)[C@H]2CS[C@@H](c3ccc(OC)c(COc4ccccc4F)c3)N2C1=O 9215982 NOWUBPCUQAMEMO-GCJKJVERSA-N 444.528 4.592 0 40 IJAB COc1ccc(C(=O)Nc2c(-c3ccccc3F)c(=O)c3ccccc3n2C)cc1OC 9216158 QCUAJSHLLSDXPR-UHFFFAOYSA-N 432.451 4.614 0 40 IJAB CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1 9346042 QKXFSBVDYMFFDY-UHFFFAOYSA-N 439.965 4.936 0 40 IJAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccnc1 9382863 UAUDYIGRMIXKGJ-UHFFFAOYSA-N 445.573 4.688 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9434421 CHVWBQZUGSCBJQ-UHFFFAOYSA-N 447.771 4.686 0 40 IJAB O=C(NCCCOC1CCCCC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 9513890 XUORDDAPRQGWLP-UHFFFAOYSA-N 432.952 4.803 0 40 IJAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(N2CCCS2(=O)=O)cc1 9575474 GMFSAQXYTMPUHL-UHFFFAOYSA-N 449.557 4.756 0 40 IJAB CC[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1CCOC)C(=O)Nc1ccc(F)cc1 10029724 KESZCWXAXBDYGG-GOSISDBHSA-N 448.951 4.893 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 10112397 RSWDLWZQHPNLSR-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB O=C(Nc1ccc(F)c(F)c1F)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 10187797 NCECPJINEVYQAV-UHFFFAOYSA-N 426.316 4.585 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2C)cc1 10314772 HFFQFJKDZYEQTP-FQEVSTJZSA-N 436.577 4.855 0 40 IJAB COc1ccc(-c2nc(CSc3ccc(-n4nc(C)cc4C)nn3)cs2)cc1OC 11140548 WPMKKAIQCGMSHB-UHFFFAOYSA-N 439.566 4.712 0 40 IJAB COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(C)nn2-c1ccc(F)cc1 12396191 PPKNNSTYIZLYQR-UHFFFAOYSA-N 427.382 4.923 0 40 IJAB COc1ccccc1[C@@H](CNC(=O)CCCSc1nc2ccccc2s1)N(C)C 12737970 FNJIOXMDXIKLHY-GOSISDBHSA-N 429.611 4.596 0 40 IJAB COc1ccc2cc([C@@H](C)C(=O)N(C)CC(=O)Nc3cc(Cl)ccc3OC)ccc2c1 12973724 RGKVWERBDBRGJJ-OAHLLOKOSA-N 440.927 4.711 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)OCCOc2ccc(Br)cc2)cc1 13145767 NMALEVDBYBEFOA-UHFFFAOYSA-N 446.297 4.869 0 40 IJAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C)C(=O)Nc3nc(C)cs3)n2C(C)C)c1 13568866 VLZBLQYDPRSKPD-INIZCTEOSA-N 445.614 4.939 0 40 IJAB Nc1ccccc1CNC(=O)/C(=C\c1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1 13576598 FSUAGWGTWJLXFS-JJIBRWJFSA-N 437.499 4.616 0 40 IJAB CC(C)c1ccc(/C=C/C(=O)Nc2cc(-c3ccccc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 13692338 WLBRVJZWQHPRFI-FLSMSTFGSA-N 449.576 4.685 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 14095129 PJJJDIWNLHFRFL-UHFFFAOYSA-N 432.284 4.623 0 40 IJAB COc1cc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC 15081524 YLRDKENUKIELRD-AWEZNQCLSA-N 439.489 4.613 0 40 IJAB CCc1ccc(N[C@H]2NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1 16161928 GTECYUQFKUZYNQ-KDMTZKAISA-N 449.370 4.628 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1 16267512 CVHQGLJIWWSVNH-UHFFFAOYSA-N 448.894 4.543 0 40 IJAB CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2Cl)CC1 17094682 ZQVGIINWJGIIMD-IZZDOVSWSA-N 425.960 4.784 0 40 IJAB CN1CCCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)c2nc3ccccc3nc21 17364312 DHNSKMYKZXRMTM-UHFFFAOYSA-N 435.487 4.925 0 40 IJAB COc1ccc(-c2ccc(CN3CCC[C@H]([C@@H](NC(C)=O)c4nccs4)C3)cc2)cc1 19020967 HUSFNUKPERIBAJ-LADGPHEKSA-N 435.593 4.908 0 40 IJAB Cn1cc(CN2CCC[C@H](c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)C2)cn1 19290682 JKCGCQOAZZXAIV-HNNXBMFYSA-N 446.502 4.590 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1cc(C2CCN(C(=O)c3ccccc3F)CC2)no1 19455816 ZUFWYSCWNVUTHC-SFHVURJKSA-N 449.526 4.585 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(Cc4ccc(OC)c(CO)c4)CC3)noc2n1 19522096 DFFPKZNFAQXKNW-UHFFFAOYSA-N 449.473 4.685 0 40 IJAB Cc1sc2nc(Cc3ccccc3)n(C3CCN(C(=O)C(C)(C)C)CC3)c(=O)c2c1C 19561273 PVVIQXODHSVQSV-UHFFFAOYSA-N 437.609 4.875 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@H]2CC23CCC3)C1 19579704 HAZZSXBNMDIWOS-AJTFRIOCSA-N 434.555 4.532 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(Br)cc3)cc2s1 19646874 LLEHLEQHZHNUEW-UHFFFAOYSA-N 448.342 4.815 0 40 IJAB COc1ccc(CC(=O)N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1 20248360 XOZUSLXTUSMNAX-QFIPXVFZSA-N 433.895 4.847 0 40 IJAB COC(=O)c1ccc2nc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 20412413 XSOHNOAUNYERQE-SECBINFHSA-N 425.293 4.796 0 40 IJAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1 21615024 ZAGXNQHJKPDBGY-UHFFFAOYSA-N 442.928 4.556 0 40 IJAB CSc1ccccc1NC(=O)Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1 23138307 JWVAZOWUMJYDAH-UHFFFAOYSA-N 431.970 4.619 0 40 IJAB Cc1ccc(Nc2nn(CN3CCC(NC(=O)c4ccccc4)CC3)c(=S)s2)cc1 24528254 LORUSZRBDURTBG-UHFFFAOYSA-N 439.610 4.578 0 40 IJAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)N[C@H](C)c1ccc(F)cc1 25894138 OULRTHJBNFRNBP-KGLIPLIRSA-N 448.951 4.545 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCOC(=O)Nc1ccc(Cl)cc1 26803424 OSOZEWUGEWECLV-NSHDSACASA-N 431.703 4.779 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-n2cccc2)c1 28534792 YOFHMWCFMHWBGD-UHFFFAOYSA-N 447.564 4.723 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 32127084 DLZPRKWTRIVAFP-UHFFFAOYSA-N 437.521 4.791 0 40 IJAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)NC1CCCCC1 35399719 RYUVEOKKMIBYQZ-UHFFFAOYSA-N 448.954 4.502 0 40 IJAB O=C1CCc2cc(Cl)c(S(=O)(=O)N[C@H](c3ccc(F)cc3)C3CCCC3)cc2N1 36391240 WPHBUZFHRMGNKO-NRFANRHFSA-N 436.936 4.574 0 40 IJAB CCn1ncc(CN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)c1C 36613571 JDGQCYNMSLBTAT-UHFFFAOYSA-N 430.556 4.532 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)c(C)c1 36848963 OVHWFLJUGDUWEQ-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB O=c1c(Cl)c(N2CCC[C@H]2c2cccc(F)c2)cnn1-c1ccc(C(F)(F)F)cn1 58402347 IUZQNVFAQVSTOD-HNNXBMFYSA-N 438.812 4.780 0 40 IJAB COc1ccccc1-c1noc(-c2nn(-c3cccc(SC)c3)c(=O)c3ccccc23)n1 64950134 GKMUGDJASLGMAE-UHFFFAOYSA-N 442.500 4.833 0 40 IJAB COc1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)cc1Cl 65113459 XIDOQQDPZLVQJH-UHFFFAOYSA-N 448.910 4.501 0 40 IJAB O=C(NCCNc1ncc(Cl)cc1Cl)c1ccccc1SC[C@H]1CCCO1 70017410 VAVRWKNRGJDCKT-CQSZACIVSA-N 426.369 4.501 0 40 IJAB COc1ccccc1CN1CCC[C@H]([C@H](NC(=O)c2ccccc2C)c2ccccn2)C1 72330485 GVFQLIZOLGYTFV-NVQXNPDNSA-N 429.564 4.782 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)CCc4ccc(C)s4)C3)cc(C(F)(F)F)n2n1 72340944 LDLXNDUGDJAJJJ-HNNXBMFYSA-N 436.503 4.765 0 40 IJAB COc1c(C)cccc1C(=O)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 72371715 BOBKOPOFKPXXKJ-KRWDZBQOSA-N 439.943 4.631 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 89438710 QGPXRUIEVRLKIU-UHFFFAOYSA-N 435.505 4.579 0 40 IJAB COc1ccc([C@@H]2C3=C(NCCN=C3c3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 95101400 OJPWDHVQYPAPNI-RUZDIDTESA-N 443.934 4.783 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@H]2CCO[C@H](C(C)(C)C)C2)c1 95449941 LSEHVSPTTKTPLA-URXFXBBRSA-N 447.579 4.931 0 40 IJAB O=C(NC[C@H]1CCCN2CCCC[C@H]12)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 96343839 LZZAOCRBQCFRGS-HOYKHHGWSA-N 449.982 4.638 0 40 IJAB CCCn1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)cn1 100219439 WTKBIWISBRUXAW-IZAXUBKRSA-N 444.539 4.595 0 40 IJAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 101407627 QEDNTYPEHCZCCK-ZFFYZDHPSA-N 437.495 4.716 0 40 IJAB COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(O)=C32)c(OC)c1 102736154 HEFZQNHGJHJKDW-ZSEKCTLFSA-N 436.443 4.855 0 40 IJAB C[C@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C=CN(S(C)(=O)=O)C=C[C@@H]12 103989057 PERYMQRKZWVYHA-KPOMPZIKSA-N 431.557 4.741 0 40 IJAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 216343363 NTGKCRUQPNNVCG-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1 222673423 OZQWPUMQRUCHMT-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 222900421 MEGBZBXBSLNTHL-NRFANRHFSA-N 433.017 4.807 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 223046227 MVZZFVSUQPPXTD-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)CCCC2 223062907 OGEPYJNUTBBBIM-HSZRJFAPSA-N 440.609 4.539 0 40 IJAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 223416511 YOOQEDSEJVJLCK-BJKOFHAPSA-N 444.560 4.706 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 223440277 NEJGSENTRLBSBC-NRFANRHFSA-N 448.579 4.920 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223827640 LVHNWNJGUWQQNA-LJQANCHMSA-N 430.976 4.751 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223919026 ACKCZEWQFHNKKA-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB O=C(NCc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 224083440 GUIXLXUGCJKGTJ-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 224435562 BWLJOGXZOZNZJU-HXUWFJFHSA-N 437.367 4.624 0 40 IJAB Cc1ccc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1C 224994484 IBLKZIGRWANTEL-JOCHJYFZSA-N 436.596 4.591 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 225669606 KDGCPYIHDKBUIU-HXUWFJFHSA-N 445.003 4.997 0 40 IJAB O=C(O)CN(Cc1c(F)cccc1Cl)C(=O)COc1ccccc1Oc1ccccc1 257302882 SEVBNHBWELXXDY-UHFFFAOYSA-N 443.858 4.764 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(I)cc1 408563091 IKLWGKXIBFAHAE-UHFFFAOYSA-N 448.304 4.560 0 40 IJAB Cc1ccc(OCc2ccc(C(=O)NCC(=O)Nc3cc(Cl)ccc3Cl)o2)cc1 408564470 YOWWHJMQZGCANX-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB CCN(c1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1)S(=O)(=O)c1ccc(SC)cc1 408701119 RTGYDCMYWYBROJ-ZJBJCVSYSA-N 444.622 4.542 0 40 IJAB Cc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)s1 408875236 HUNGHHOWSQUGIJ-ZSOIEALJSA-N 426.441 4.750 0 40 IJAB Cc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 409028803 SVCFTWLCJZQYDY-UHFFFAOYSA-N 447.000 4.850 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1O 409342248 CXPNKTBVUSUVKV-UDWIEESQSA-N 440.521 4.589 0 40 IJAB CC(=O)N1C[C@@H]2CCC[C@H](NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)[C@H]2C1 558319509 LUWDIQXDRQUALR-HSQYWUDLSA-N 430.470 4.749 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CCO[C@H](c2cccc(Cc3cccc(Cl)c3)n2)C1 1848355639 ZLQACKYVTIJYKB-VWLOTQADSA-N 445.950 4.950 0 40 IJAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Cl)cc2Cl)c(Br)c1 676763 JSUBLPTYXSFJPT-UHFFFAOYSA-N 448.169 4.956 0 40 IJAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 686632 NBGFBYNTQKUALK-FXAWDEMLSA-N 430.618 4.787 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2sc(C)c(C)c2c1=O 925044 YMBDTTWAPARNQV-UHFFFAOYSA-N 441.500 4.844 0 40 IJAB CC(=O)Nc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)ccc1C 1326537 TYTYBBRYOVGYRG-YJBOKZPZSA-N 447.417 4.656 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCC[C@H](C)C4)n12)CCCC3 1376493 IOOZNFOCFFFTPI-AWEZNQCLSA-N 443.642 4.692 0 40 IJAB COc1cccc(-n2c(N)c(C(=O)N[C@H](C)c3ccccc3)c3nc4ccccc4nc32)c1 2219541 MHVUBKZQYCNMKC-MRXNPFEDSA-N 437.503 4.656 0 40 IJAB O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1cccc(Cl)c1 3025470 YWYNZOHCPOICFK-VGOFMYFVSA-N 444.055 4.943 0 40 IJAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NC1CCCCCC1 3253247 SWTONKJRNPAIKJ-UHFFFAOYSA-N 435.446 4.840 0 40 IJAB CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OCC 3279397 VFTLASVJRDGAED-LBPRGKRZSA-N 426.296 4.975 0 40 IJAB O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc2cc(Br)ccc2c1 3292571 FIKJOKWJMVTZSM-UHFFFAOYSA-N 438.277 4.584 0 40 IJAB COCCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccncc1 3330976 CIKWNBBTXCLCCF-UHFFFAOYSA-N 430.533 4.629 0 40 IJAB O=C(NC1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3352445 ZXBBQGZXWJSSPX-UHFFFAOYSA-N 432.973 4.544 0 40 IJAB O=C1c2ccccc2N[C@@H](c2cc(Br)c3c(c2)OCO3)N1Cc1ccco1 3353080 NEHBJWCXGIMGLW-LJQANCHMSA-N 427.254 4.538 0 40 IJAB COc1ccc(C(=O)NC(=S)c2c(C)c(CCc3ccccn3)n3ccccc23)cc1 6182646 SZJPRMPWQCZPBF-UHFFFAOYSA-N 429.545 4.542 0 40 IJAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 7496983 JASUAVLUAKIWGC-UHFFFAOYSA-N 427.976 4.849 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccc(C)cc3)ccc21 8436815 BCURXBAMMWNZHT-UHFFFAOYSA-N 442.548 4.829 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2cccc(OC)c2)cc1 8595778 NMGXZYUYMYVGRC-HSZRJFAPSA-N 443.459 4.605 0 40 IJAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC 8604835 UNVFFCGRUKQOJA-UHFFFAOYSA-N 443.905 4.598 0 40 IJAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)c1ccc(Br)cc1 8897984 NYCSOWAFRRNXMQ-UHFFFAOYSA-N 425.307 4.770 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)sc2c1CCCC2 8915323 YWWAGLXEJWKXSU-UHFFFAOYSA-N 425.506 4.779 0 40 IJAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2 8961388 MRBVWALRTWOGIP-UHFFFAOYSA-N 444.896 4.816 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)COc2ccc(C)c(C)c2)cc1OCCC 9195084 UHIOCFIWVTUNCY-UHFFFAOYSA-N 439.512 4.949 0 40 IJAB CCN(CC)c1ccc2cc(C(=O)NC(C)=O)/c(=N/c3cccc(C(F)(F)F)c3)oc2c1 9246945 PJFMHPCTMOQAJY-SLMZUGIISA-N 445.441 4.807 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(F)cc1F 9250414 YPJPJTOZARUANY-UHFFFAOYSA-N 442.487 4.903 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 9376227 YWIUABWJZMIRLD-DTQAZKPQSA-N 442.559 4.774 0 40 IJAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(Br)cc3)/c(=N/O)oc2c1 9553716 VXONHXLJFNSPEW-ATJXCDBQSA-N 430.302 4.584 0 40 IJAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc2ccccc2c1 9714646 VLVIWHFTNGGSFO-UHFFFAOYSA-N 430.533 4.698 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1cccc(C)c1 9858947 HTEJIMOLWZMQEM-UHFFFAOYSA-N 433.529 4.508 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2c[nH]nc2-c2ccc(C)o2)c(OC)c1 10950761 MWTRFHDIKZXVCY-QHCPKHFHSA-N 430.464 4.766 0 40 IJAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(c2ccccc2Cl)CC1 11406017 KVMQSJCWTDUQMT-UHFFFAOYSA-N 431.870 4.555 0 40 IJAB COc1ccc(C(=O)COc2ccc3cc(-c4cc(OC)ccc4OC)c(=O)oc3c2)cc1 11866317 IDMPQTBZSOBWBZ-UHFFFAOYSA-N 446.455 4.748 0 40 IJAB biogenic CCOC(=O)[C@@](NC(=O)Nc1ccccc1C(F)(F)F)(c1ccccc1)C(F)(F)F 12412348 XQUWEGZKOVVYQA-KRWDZBQOSA-N 434.336 4.848 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCO3)cc1 12583358 MIEJRYJMFXVLBY-UHFFFAOYSA-N 427.460 4.588 0 40 IJAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@H]2CCCO2)CC1 12613924 SNLPRCLBPOESDF-MRXNPFEDSA-N 429.611 4.597 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)C[C@@H]1COc2ccccc2O1 12796935 RTBCDLOXEBUOGT-CJFMBICVSA-N 432.520 4.537 0 40 IJAB CC[C@@H](C)c1ccc([C@H](NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)C(C)C)cc1 12799576 FZTYMRLYQJHFSV-WAIKUNEKSA-N 432.586 4.843 0 40 IJAB COc1cc(CNC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)cc(OC)c1OC 12918123 LUPPQJFLIVZJDQ-WOJGMQOQSA-N 427.497 4.770 0 40 IJAB CCOC(=O)[C@H]1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)C1 13562716 CCEVUICDIZJXSD-FQEVSTJZSA-N 444.510 4.982 0 40 IJAB CCCCCCOc1ccc(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 13748324 RMHCZXLPCWXSNU-LJQANCHMSA-N 435.611 4.537 0 40 IJAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)NCCc1ccc(Cl)cc1 13839160 HTUIUPKIBKERNP-VWLOTQADSA-N 443.934 4.725 0 40 IJAB Cc1cc(C)nc(O[C@H](C(=O)O)[C@](OCC(C)C)(c2ccccc2)c2ccc(F)cc2)n1 13893191 XCUYKALSSARVQE-RDGATRHJSA-N 438.499 4.681 0 40 IJAB CO[C@@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 13940348 FBJXANMTGLUQFC-UGKGYDQZSA-N 446.425 4.534 0 40 IJAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NC(=O)NC(C)C 15980610 ZEVCIIQVQSPVJV-UHFFFAOYSA-N 442.972 4.827 0 40 IJAB CCc1nnc2sc(-c3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)nn12 16162687 GESFUIBMKASGCA-UHFFFAOYSA-N 448.335 4.740 0 40 IJAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 16713245 SJDBHMPYCQIXHC-YVLHZVERSA-N 434.439 4.943 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nccn2-c2cccc(C(F)(F)F)c2)c1 16944360 AGTQYMSRPAIGSK-UHFFFAOYSA-N 437.443 4.639 0 40 IJAB Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccccc2)N(Cc2cccnc2)C3=O)cc1Cl 16993871 OSONFRSYLMTTCN-QHCPKHFHSA-N 430.895 4.885 0 40 IJAB Cc1c(N2C(=O)[C@H](C)S[C@@H]2c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 17197859 GECYBCMROHAYJI-YEJXKQKISA-N 448.375 4.958 0 40 IJAB CCN1CCC(CC(=O)N2CCC(c3cc(Cc4ccccc4F)cc(C)n3)CC2)CC1 19687112 AMSBQHDQILQYGQ-UHFFFAOYSA-N 437.603 4.948 0 40 IJAB Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)n1 19692098 BHDFZUZHQPWKFS-UHFFFAOYSA-N 427.552 4.611 0 40 IJAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)NC(c1ccccc1)c1ccccc1 19937716 JIWKNUOCHCSWME-UHFFFAOYSA-N 429.907 4.539 0 40 IJAB CCc1c(C)nc2nc(-c3ccccc3)nn2c1N1CCN(c2cccc(Cl)c2)CC1 20191269 YVXXEXDDLACZGY-UHFFFAOYSA-N 432.959 4.642 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 20458393 DORJJEZKGWXWID-FYSMJZIKSA-N 436.533 4.553 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)n1 22357409 ZVGXEOQOPSSKKJ-RYUDHWBXSA-N 434.924 4.631 0 40 IJAB C[C@H](C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2[C@@H]1c1cn(C)c2ccccc12 27561768 PVAMIUAGHCODQA-XHCCPWGMSA-N 449.554 4.697 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 30754826 ZYWARKHQQXHNQN-INIZCTEOSA-N 428.941 4.940 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cccc(NC(=O)C(C)C)c1 32112010 PIWQCNMMXZBSJH-UHFFFAOYSA-N 440.352 4.723 0 40 IJAB NC(=O)N[C@H](CC(=O)Nc1ccc(SC(F)F)cc1)c1cccc(Br)c1 32973835 JDAYQQPPXBPWIC-CQSZACIVSA-N 444.301 4.502 0 40 IJAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1 32987982 BEYPXABQJIZPRL-LJQANCHMSA-N 438.524 4.935 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33568585 SINTZLSUQGCDEK-LJQANCHMSA-N 436.533 4.518 0 40 IJAB CCOc1cc(C(=O)Nc2ccccc2CC)cc(I)c1OC 34761929 PXHRRBNROLOWDM-UHFFFAOYSA-N 425.266 4.513 0 40 IJAB O=C(c1cc(F)ccc1F)C1CCN(C(=O)c2cc(-c3ccccc3Cl)[nH]n2)CC1 58404322 TWUNTKHKXFDTBE-UHFFFAOYSA-N 429.854 4.743 0 40 IJAB COc1cccc(CSc2nc3ccccc3c(=O)n2-c2cc(OC)ccc2OC)c1 67258948 VEODPNLDQCFIML-UHFFFAOYSA-N 434.517 4.704 0 40 IJAB CCn1ncc(Cl)c1C(=O)NC1CCN(CC2(c3ccccc3)CCCCC2)CC1 72393561 FLASPOZAYKJNNS-UHFFFAOYSA-N 429.008 4.653 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N(CCO)[C@H]1CCc2ccccc21 79019495 RDLMCMHZNQXBFI-FQEVSTJZSA-N 433.474 4.819 0 40 IJAB CCOc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1 100426585 YVLHKIWNOHKZBG-SFTDATJTSA-N 425.504 4.572 0 40 IJAB CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104324620 ITTMUAGSVCCSDQ-JVQMOBQVSA-N 439.981 4.623 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)o1 108192698 RJKBBLXANSENSP-WOJGMQOQSA-N 442.880 4.747 0 40 IJAB CC[C@@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccc(OC)c(OC)c1 218947322 DETQGVZIVNOBSW-OAHLLOKOSA-N 442.737 4.766 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc1c23)NCc1nc(-c2ccccc2Cl)no1 219474456 YYLXTCOLKDRRCE-UHFFFAOYSA-N 446.894 4.600 0 40 IJAB COc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](C)C(=O)NC(C)(C)C)c1 223057737 KKRIPXIEMWXQMI-LJQANCHMSA-N 440.584 4.529 0 40 IJAB Cc1cc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)ccc1NS(=O)(=O)c1ccccc1 223193009 UUJLWTZFBYTDGM-SFHVURJKSA-N 434.561 4.776 0 40 IJAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223355452 YXLPNMMRZDFQIA-ZEQRLZLVSA-N 443.576 4.704 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 223401930 ADDBAYCMZQZWOL-LJQANCHMSA-N 434.939 4.580 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 223814971 WSVCNAUUWSAWBT-QHCPKHFHSA-N 428.548 4.545 0 40 IJAB CCc1ccc([C@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1 224126470 CBZPVOAXYQMGTJ-KRWDZBQOSA-N 446.638 4.637 0 40 IJAB O=C(NCCOc1ccc(F)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 224545911 MRIUGWHHJOEQKR-UHFFFAOYSA-N 425.331 4.540 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 224636071 QXDWTYBXFUXCNJ-IBGZPJMESA-N 430.976 4.586 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(F)cc1 225324284 CZQCLZSWSFQXEI-DEOSSOPVSA-N 440.559 4.633 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(OC)cc1 225374409 MOHDZEQLKRXZRY-RUZDIDTESA-N 436.596 4.537 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225517874 LZSREXORHYGEDA-SFHVURJKSA-N 433.017 4.824 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCOC[C@@H](Cc2cccn3nccc23)C1 257235899 HAAAGTQHCXWFBU-NRFANRHFSA-N 427.548 4.701 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2ccccn2)CC1 257261615 LICQHLOGEDWKFY-UHFFFAOYSA-N 441.575 4.738 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](c2ccc(Cc3ccc(F)cc3)cn2)C1 257311859 ULHQQRDYAZZPRO-IBGZPJMESA-N 428.504 4.519 0 40 IJAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc5cc(OC)ccc5[nH]4)C3)o2)cc1 257340734 ZHIJLGTUEMYXOI-SFHVURJKSA-N 445.519 4.784 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2OCC)cc1NC(=O)c1ccccc1 408561799 VHGGQYRXWGZPFX-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB Cc1ccc([C@H](CCC(=O)O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 408612163 USBJJJUQHLLCPM-FQEVSTJZSA-N 435.351 4.666 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408674407 ZULVPMWKNSILGV-FSQCBZKWSA-N 440.543 4.621 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3)cc2)c1 408681256 QYRGPZHSWKSBKW-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCC2=CCCCC2)cc1 409025082 QHYVMBPOWRTCTK-UHFFFAOYSA-N 447.000 4.927 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccccc2Cl)cc1 409075736 ZXQIAAHMFMQADE-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCN(C(=O)c1ccc(C(=O)N(CC)[C@H](C)c2cccnc2)s1)[C@@H](C)c1cccnc1 523711152 ORNMVPHJUQLWJJ-HDICACEKSA-N 436.581 4.985 0 40 IJAB O=C(NCc1ccc(-c2ccncc2)cc1)C1CCN(C(=O)c2ccc(Cl)s2)CC1 606814280 FNVZSSSRXZSRFM-UHFFFAOYSA-N 439.968 4.632 0 40 IJAB CC[C@H](NC(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1)[C@@H](O)c1c(F)cccc1F 1137414255 ODZACYITFWJXJK-GHTZIAJQSA-N 443.494 4.845 0 40 IJAB C[C@H](c1ccccc1Br)N(C)S(=O)(=O)c1ccc(Br)cc1 1668199750 PFLDHWXZIGNLPJ-LLVKDONJSA-N 433.165 4.593 0 40 IJAB COc1cc(C(NC(=O)c2ccccc2)NC(=O)c2ccccc2)ccc1OCC(C)C 1020357 STXNVRBOALAAGM-UHFFFAOYSA-N 432.520 4.589 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)c1 1329766 XBXNDOUOYDGCSP-UHFFFAOYSA-N 445.548 4.931 0 40 IJAB CN(C)c1ccc(NC(=O)C(C)(C)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1 1410265 MLVJEFAABAUSBK-UHFFFAOYSA-N 447.554 4.880 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)c2ccccc12 1427454 FGNUTWFOADJKAE-UHFFFAOYSA-N 444.984 4.711 0 40 IJAB CC(C)(C)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(=O)c2ccccc2)cc1 2079188 BDYDTHVESNRWOU-XMMPIXPASA-N 443.543 4.751 0 40 IJAB COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC 2343889 XICDHUKYRLTMOC-UHFFFAOYSA-N 429.476 4.695 0 40 IJAB biogenic O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1 3239586 QVDGWOUKLZUMRM-UHFFFAOYSA-N 435.423 4.799 0 40 IJAB CC1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)CC1 3292293 IZRPXVSTSPOWTG-UHFFFAOYSA-N 445.343 4.805 0 40 IJAB CCN1C(=S)N[C@H](c2ccccc2OC(F)F)C(C(=O)Nc2ccccc2C)=C1C 3301430 QBJBOTFXDGDEDZ-LJQANCHMSA-N 431.508 4.760 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)n2)c1 3322919 JLFMCPQWMKMONR-GOSISDBHSA-N 440.521 4.637 0 40 IJAB COc1cc([C@@H]2c3cc4c(cc3O[C@H](Nc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1O 5741966 KIMKJIOHFAZKKP-NYEJTYJQSA-N 435.476 4.737 0 40 IJAB O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 8917339 SBSWNXVPUFTAJJ-NSHDSACASA-N 444.361 4.631 0 40 IJAB COc1cc(/C=C/c2nc3scc(CC(C)C)c3c(=O)[nH]2)cc(Br)c1O 8986065 FNVKMFOABOHWGN-SNAWJCMRSA-N 435.343 4.830 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9283223 BAVKPIRVUIEQFO-AWEZNQCLSA-N 426.822 4.730 0 40 IJAB Cn1cnnc1S[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 9284715 KQZQSZWDGSGSIE-HNNXBMFYSA-N 426.851 4.959 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3)n2Cc2ccco2)cc1 9307919 TWLFIKHUNDVPIZ-UHFFFAOYSA-N 448.548 4.846 0 40 IJAB Cc1c(CC(=O)N=c2[nH]c3ccccc3[nH]2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 9421558 IXNPCYQADTWJSX-UHFFFAOYSA-N 441.487 4.514 0 40 IJAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc3c(c2)OCO3)c1 9446859 QHJURZIYNAPLIM-UHFFFAOYSA-N 431.423 4.668 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 9662775 SJYGPJJAGIJGEW-CQSZACIVSA-N 445.947 4.671 0 40 IJAB CCCCn1c(=O)c(CCC(=O)Nc2ccc(Br)c(C)c2)nc2ccccc21 9996211 ZUKFRZGWSBTVNH-UHFFFAOYSA-N 442.357 4.839 0 40 IJAB O=C(NC[C@@H]1CCCOC1)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1 12231738 ULIYBMHGAPYCNQ-SFHVURJKSA-N 429.507 4.514 0 40 IJAB O=C(CSc1ncnc2c(-c3ccccc3)c(-c3ccccc3)oc12)N1CCOCC1 12249833 LNBGEIQNLBOVAU-UHFFFAOYSA-N 431.517 4.508 0 40 IJAB COc1cccc(N(CCCCO)C(=S)NC(=O)c2sc3ccccc3c2Cl)c1 12292121 UMUNJHKABHSXCX-UHFFFAOYSA-N 448.997 4.857 0 40 IJAB Cc1cc(=O)oc2cc(NC(=O)c3cccc(OCc4cn5ccccc5n4)c3)ccc12 12629563 GHUCQIFNYSQXSP-UHFFFAOYSA-N 425.444 4.580 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3sc(C)nc3C)o2)c(Br)c1 12730815 OXWDSNARCDIRBS-UHFFFAOYSA-N 439.360 4.612 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3Br)n[nH]2)cc1 13163574 CYVMLMBANIHOJH-LBPRGKRZSA-N 445.342 4.556 0 40 IJAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495598 XUAVRZBCTNZBNR-HSZRJFAPSA-N 446.555 4.685 0 40 IJAB O=C(c1ccc(F)cc1)N(Cc1cc(-c2ccccc2)cn2nnnc12)C1CCCCC1 13566564 AQMDJVUJUPMSMF-UHFFFAOYSA-N 429.499 4.906 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)c1ccccc1 13575613 QDELDHWXNYBRKB-UHFFFAOYSA-N 436.511 4.833 0 40 IJAB O=C(Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1)NCc1cccs1 13850403 CYGNOJNVHSAGBJ-UHFFFAOYSA-N 436.558 4.561 0 40 IJAB COc1cccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1 14269995 ZCPXJRYEDRWAKS-UHFFFAOYSA-N 445.338 4.746 0 40 IJAB O=C(Nc1ccc(Br)cc1Cl)C1CCN(C(=O)c2ccc(F)cc2)CC1 14785184 DLMAWBHNJFFJHT-UHFFFAOYSA-N 439.712 4.733 0 40 IJAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14849605 ZXOPMUSOPAJJGE-HNNXBMFYSA-N 443.334 4.768 0 40 IJAB CCc1ccc2[nH]c(CSc3nnc(COc4cc(C)ccc4C)n3C)cc(=O)c2c1 15865360 ASDSXPVSPUAGOZ-UHFFFAOYSA-N 434.565 4.707 0 40 IJAB COc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)c2ccc(OC)cc2)cc1 19117722 QRTNMIBSWHZENF-UHFFFAOYSA-N 446.528 4.911 0 40 IJAB Cc1nc2c(c(N(Cc3ccccc3)C[C@@H]3CCCO3)n1)CN(Cc1ccccc1)CC2 19286161 FNQQSJYLIYCXGB-DEOSSOPVSA-N 428.580 4.529 0 40 IJAB COc1cccc(CNC(=O)c2cc([C@@H]3CCCN(Cc4ccccc4Cl)C3)no2)c1 19565622 BFISQIDYWVUXOM-LJQANCHMSA-N 439.943 4.646 0 40 IJAB O=C(CCn1cccn1)N1CCC[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19688253 VAMGRIUQDHLCON-HXUWFJFHSA-N 442.485 4.684 0 40 IJAB Cc1nc(C)c(C(=O)N2CCO[C@@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)o1 19692407 JBPAJJSCZYQALM-HXUWFJFHSA-N 445.441 4.510 0 40 IJAB Cc1ccc(C)c(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 20461008 HPYFIGMNXOCULP-IBGZPJMESA-N 440.540 4.515 0 40 IJAB O=C(c1cnccn1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 20969270 ZJKXTTLCZJGEBS-CYBMUJFWSA-N 435.336 4.733 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1OCc1cc(=O)n2ccccc2n1 21099754 YZPJSKLCESABFW-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB O=C(/C=C/c1ccco1)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21576244 DIMDBYCUTUOARQ-VAWYXSNFSA-N 441.487 4.640 0 40 IJAB COc1cc(COC(=O)CSc2ccc(NC(C)=O)cc2)cc(Cl)c1OC(F)F 24759229 OZFQLEGHQGHGDE-UHFFFAOYSA-N 445.871 4.744 0 40 IJAB CNC(=O)c1ccc(CN(Cc2ccco2)Cc2cc(=O)oc3cc(C)c(C)cc23)cc1 27574831 RJPNOEGEKCWBMD-UHFFFAOYSA-N 430.504 4.565 0 40 IJAB COCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccc(Cl)cc1 28363076 WFUCLVPRDUDRES-UHFFFAOYSA-N 430.961 4.593 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(N2CCCC2=O)c1 32744900 NCESEQQSKMGHSI-FQEVSTJZSA-N 448.350 4.513 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 35313725 DVUPFRGZIPCBEJ-XMMPIXPASA-N 443.478 4.514 0 40 IJAB Cc1nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc(Cl)cc1 40386919 JSOHEZLDOPIZHR-GFCCVEGCSA-N 435.940 4.883 0 40 IJAB O=C(Nc1ccc(Cn2cnc(C(=O)Nc3cccc(F)c3)c2)cc1)c1cccc(F)c1 49421932 JXLXISBILDQKIX-UHFFFAOYSA-N 432.430 4.714 0 40 IJAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2cccc(F)c2)nc2ccsc2c1=O 57488897 NCHZRVSMMCHNLF-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCCc3ccccc3)cc12 57720584 KDGCQWLSLAKBAS-UHFFFAOYSA-N 434.971 4.997 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1)C1CCC1 72330591 STTHLGGGRBVDEF-KNQAVFIVSA-N 431.502 4.970 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(C(=O)c3cccc(N(C)C)c3)CC2)on1 72353526 BTLSOEYBZWCVAQ-UHFFFAOYSA-N 447.583 4.823 0 40 IJAB COC(=O)c1nc(NC(=O)[C@@H](C)c2ccc(C[C@@H]3CCCC3=O)cc2)sc1CC(C)C 95472614 YQFWMYDVEBTQBX-YJBOKZPZSA-N 442.581 4.782 0 40 IJAB CCN(CC)C(=O)C[C@H]1CC2(CCN(Cc3ccc(OC)cc3)CC2)Oc2ccccc21 96053475 ONQRUUSOMSDKBC-QFIPXVFZSA-N 436.596 4.855 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nc(Br)ccc1O 97163197 PKHMGYUAOQMMRL-UHFFFAOYSA-N 434.315 4.699 0 40 IJAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NC[C@H]1CC[C@H](c2n[nH]cc2-c2ccncc2)CC1 100744805 GHEDFBOKAQESJO-LJFZDNNRSA-N 448.567 4.728 0 40 IJAB O=C(Nc1cccc(Br)c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 101105311 WJNQQPRSUOOQJA-NYYJTOMGSA-N 435.753 4.628 0 40 IJAB C[C@@H](NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)[C@H]1C[C@H]2CC[C@H]1C2 102640492 ODIIVLYKLUMYRF-YQFWSFKMSA-N 428.458 4.970 0 40 IJAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 108881757 APDHZTJOKCUNND-AYGWYOGXSA-N 434.915 4.823 0 40 IJAB O=C(NCc1nc(-c2ccccc2)no1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 219419467 HYRKTGKNNLANNK-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220716237 CHGKIJRKVQHGLW-IBGZPJMESA-N 437.005 4.957 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 222889253 YAQRDCNOGVIEDZ-QGZVFWFLSA-N 448.966 4.970 0 40 IJAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(Br)c1)c1ccc2c(c1)CCCC2 223059416 NXRXBBYDWYWUBQ-LJQANCHMSA-N 438.387 4.766 0 40 IJAB C[C@H](NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 223068051 IQCQWCVTISKKMH-INIZCTEOSA-N 440.952 4.582 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 223176115 URGXJSKEBJXCSV-IBGZPJMESA-N 430.976 4.833 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223194182 NTJCHCNJEAQWIC-RUZDIDTESA-N 448.538 4.501 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 223753553 POUYNAQIDBGEGD-RPWUZVMVSA-N 441.560 4.512 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1 223990594 GXZWKKXGBYNFIL-QHCPKHFHSA-N 442.625 4.652 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc(F)cc3)cc2C)cc1 224497777 HDOMSXSZCDNKCA-UHFFFAOYSA-N 440.540 4.540 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224507240 RITSSEVRGYJFLH-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224562853 CSDSRYMBKOMYTN-UHFFFAOYSA-N 430.526 4.991 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1COc1ccccc1OC 224578484 BDIVKFUHYBKXCY-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB CCc1ccccc1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224661914 QHYJQBVREWXNRI-UHFFFAOYSA-N 436.577 4.686 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 225161315 MVUUCWFAESDYAU-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB CC(C)OC(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(N)c1 225440344 GAZFQOPTNHDHOE-UHFFFAOYSA-N 429.564 4.746 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4C3(C)C)cc2)cc1 253380513 AWCISMACPQCDDK-GXRSIYKFSA-N 432.520 4.509 0 40 IJAB CCNc1nc(C)c(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)s1 257203877 ASAYJJNBFXIBHN-KHMSYKNRSA-N 438.641 4.582 0 40 IJAB Cc1cc(Nc2nccs2)cc([C@H]2CCCN(C(=O)COc3ccc(F)cc3F)C2)n1 257262387 LLEPNSPZASLEPE-HNNXBMFYSA-N 444.507 4.653 0 40 IJAB CC(C)(C)c1cc2nccc([C@H]3CC[C@H](CNC(=O)CCCc4ccccn4)CC3)n2n1 257299107 ROTACSUVTKCLDF-MXVIHJGJSA-N 433.600 4.835 0 40 IJAB CCOc1c(Br)cc(CNc2cccc(C(=O)O)c2)cc1Br 386124484 SECGKCKRGWTADU-UHFFFAOYSA-N 429.108 4.921 0 40 IJAB Cc1ccccc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 408561996 MNGAUHITZDCNLW-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 408611120 RSTXOYWGBZMIGA-UHFFFAOYSA-N 432.325 4.760 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3ccc(OC)cc3)nc2-c2ccc(C)cc2)cc1 408696239 YMCXZTUFIYXASU-UHFFFAOYSA-N 428.492 4.902 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409114552 HHNLBGJPAVZCSE-UHFFFAOYSA-N 440.540 4.839 0 40 IJAB CCN(CC)C(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O 409214789 YFCPTMMYVXEJGN-HMAPJEAMSA-N 447.560 4.594 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCSC2CCCCC2)cc1 409333722 VKFCLUOYEZLRRO-UHFFFAOYSA-N 446.638 4.616 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CCc3ccccc3OC2)cc1 511657561 XZWVRRJIOJSAGO-OAQYLSRUSA-N 446.572 4.849 0 40 IJAB c1ccc(-c2csc3ncnc(Sc4nnc([C@@H]5CCCNC5)n4C4CC4)c23)cc1 524227757 XEQRUXVPLKVKSE-OAHLLOKOSA-N 434.594 4.903 0 40 IJAB Cc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)c3cccc(F)c3F)CC2)n1 585263339 CISTXMRKUQJSBV-UHFFFAOYSA-N 429.496 4.592 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H]1CCc2ccccc2N1C(=O)c1cccc2ncccc12 588794216 QPBQTPFPRMEQRX-DEOSSOPVSA-N 425.463 4.974 0 40 IJAB COc1cccc(C(=O)N2CCCCCCN(C3CCN(C)CC3)Cc3ccccc32)c1 643563430 VEBFXDLGDVSYQC-UHFFFAOYSA-N 435.612 4.812 0 40 IJAB CC(C)CN1C(=O)C2(CCN(C3CCN(C(C)C)CC3)CC2)C[C@H]1Cc1ccc(F)cc1 1615155810 RYZFQHNVAUIQIL-RUZDIDTESA-N 443.651 4.580 0 40 IJAB CCc1cccc2c(CCNC(=O)c3ccn(-c4ccccc4C(F)(F)F)n3)c[nH]c12 1629129155 WMQSMMZTVPOSKO-UHFFFAOYSA-N 426.442 4.907 0 40 IJAB Cc1c(Br)ccc2[nH]c(C(=O)NC[C@@H]3CCN(c4ccccc4F)C3)cc12 1641629489 LJVRREVWZJURHX-AWEZNQCLSA-N 430.321 4.634 0 40 IJAB CCOc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 647835 QWHNOBBDBNKABN-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 876308 ULRBBZUNHMPYOE-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(CNc2ccc(Cl)cc2)n1C 906756 NGDANLXUBQKUQH-HNNXBMFYSA-N 429.977 4.817 0 40 IJAB COc1cc(C(=O)Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)cc(OC)c1OC 1317595 AFVHYRMKYSQXJU-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic C[C@]1([C@@]2(C)CC2(Br)Br)CC1(Br)Br 1581457 OKYNZMPCUWWTQM-PHDIDXHHSA-N 425.784 4.779 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccccc2OC)c1C 2059630 WMNIENXMSPAMIO-UHFFFAOYSA-N 444.534 4.808 0 40 IJAB O=C(N[C@@H](Cc1cnc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2382526 HZZZBOUYIXBVNP-VWLOTQADSA-N 438.483 4.769 0 40 IJAB O=C(CN(C(=O)CSc1nc2ccccc2o1)c1ccccc1F)NC1CCCCC1 8690207 XRFCIJWHZABBLP-UHFFFAOYSA-N 441.528 4.541 0 40 IJAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)c1 8755644 ICJZCWYCSZGVIS-LJQANCHMSA-N 427.504 4.622 0 40 IJAB CSc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 8816582 ULVWCXLFQBONAJ-UHFFFAOYSA-N 440.590 4.547 0 40 IJAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1cc2ccccc2o1 8831243 PYPWBKVHBQUGCT-UHFFFAOYSA-N 445.479 4.741 0 40 IJAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846040 HEATURPNZBIQRT-QHCPKHFHSA-N 426.472 4.722 0 40 IJAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 9175759 NYSISGHLYBZQBM-HNAYVOBHSA-N 441.984 4.826 0 40 IJAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3ccc(F)cc3)c2c1 9228321 AVVOUURVNRMYOR-UHFFFAOYSA-N 445.494 4.708 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)cc1)S2 9239391 TVPPDUKNPGOEPE-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB c1ccc(-c2cc3c(Sc4nnc(NC[C@@H]5CCCO5)s4)ncnc3s2)cc1 9257866 FYSLPSGARMZLEA-ZDUSSCGKSA-N 427.580 4.952 0 40 IJAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(COc3c(C)cccc3C)n2C(C)C)n1 9303875 LANLZFIFWYJKJY-MRXNPFEDSA-N 445.614 4.939 0 40 IJAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3ccc(OCc4ccccc4)cc3)cc2O1 9305041 ZDQOMTASPZSTLQ-UHFFFAOYSA-N 447.487 4.733 0 40 IJAB COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1c(F)cccc1Cl 9410175 NMZAOUHRKMXYIK-UHFFFAOYSA-N 427.863 4.848 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCc3cc(OC)c(OC)c(OC)c3)sc2C)cc1 9631818 XWVLFZLUUUWCLR-UHFFFAOYSA-N 442.537 4.724 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1coc2cc(C)c(C(C)C)cc12 9882740 DBLKPWUOERKKKZ-UHFFFAOYSA-N 428.554 4.605 0 40 IJAB COc1ccc(OC)c(NC(=O)[C@@H](C)Sc2nnc(Nc3cccc(F)c3)s2)c1 10464873 IGCVOSYUHNNCMW-LLVKDONJSA-N 434.518 4.557 0 40 IJAB CCc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)s1 11025577 FMXSHAMPJDAKED-UHFFFAOYSA-N 427.016 4.917 0 40 IJAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)nc12 12140970 FMCPYIZSHMTLTG-UHFFFAOYSA-N 448.386 4.666 0 40 IJAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1 12239535 GYBUWOUBRRBJJT-MGPQQGTHSA-N 434.487 4.839 0 40 IJAB NC(=O)c1cc2ccccc2nc1C1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1 12254579 BQIQULWFZAWYCE-UHFFFAOYSA-N 442.346 4.589 0 40 IJAB COc1ccccc1N1CCN([C@@H](C(=O)O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1 12321740 COYQECUGUBDRKW-AREMUKBSSA-N 441.531 4.791 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)c2ccccc2F)cc1 12390066 JORZUWSFNQRNFE-UHFFFAOYSA-N 444.528 4.919 0 40 IJAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc21 12562233 WTCDLDLDAUVURR-NSHDSACASA-N 425.838 4.707 0 40 IJAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1csc(-c2ccco2)n1 12756532 ILDYRULRDQIVBG-UHFFFAOYSA-N 429.299 4.663 0 40 IJAB CCOCCCn1c(S[C@@H](C)c2nc(C(C)C)no2)nc2cc(Cl)ccc2c1=O 12911510 ZSBQJDVRKHGVKE-ZDUSSCGKSA-N 436.965 4.836 0 40 IJAB CCOc1cc2ccccc2cc1C(=O)NCc1cccc(NC(=O)c2cccnc2)c1 12974919 SOZRMWHKTZWRSW-UHFFFAOYSA-N 425.488 4.816 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976455 WPMORWHRGXLHGI-FRXJQHJJSA-N 436.474 4.731 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 12980441 JEBJRNCKTKGEIH-UHFFFAOYSA-N 425.916 4.753 0 40 IJAB CCOc1ccc(Oc2ccccc2NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1 13002809 OOGIFXOWGGNCAR-UHFFFAOYSA-N 432.476 4.780 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1 13127272 CLWUXKMSFRDJQH-MOPGFXCFSA-N 431.521 4.747 0 40 IJAB CCCn1nnnc1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1 13128517 SGLRKHHXGSQCKR-UHFFFAOYSA-N 437.573 4.573 0 40 IJAB CCOc1ccccc1NC(=O)[C@H](Sc1nc2nc(C)cc(C)n2n1)c1ccccc1 14705531 VCTLFEKEUXIECF-HXUWFJFHSA-N 433.537 4.612 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 15438777 GJZDEUKOBDWRNZ-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(OCCC(C)C)c1 16749814 SAESRMPMZBAEGZ-HSZRJFAPSA-N 435.520 4.800 0 40 IJAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 17208600 QSJSLFNVKNUHGP-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)Cc2ccc(OC)cc2)n1 19525542 JXNUPTMBWPFLFZ-QHCPKHFHSA-N 430.552 4.796 0 40 IJAB CN(C)[C@H](C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1)c1ccc(F)cc1 19581576 RKQDOCOIOSHCNC-BTYIYWSLSA-N 448.464 4.730 0 40 IJAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(Br)c(C)c3)n2)cc1 19816414 IAJYDQRIXWBBHK-UHFFFAOYSA-N 430.302 4.778 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3C)o2)cc1 19929296 KZWGOXIMUWGDDN-UHFFFAOYSA-N 431.901 4.544 0 40 IJAB CCSC1=NC2(CCN(C(=O)Nc3ccc(F)cc3)CC2)N=C1c1ccc(OC)cc1 20578183 NAFWQBBXPNQYCQ-UHFFFAOYSA-N 440.544 4.813 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21 20765669 PSNUVZWMFGRZCJ-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3)ccc21 20767107 XPGZTYIIPQVTII-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB C[C@@H](NC(=O)Oc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181368 IENLYVGTSNQQPQ-WZONZLPQSA-N 439.556 4.928 0 40 IJAB CC1CCN(Cc2ccc(CNC(=O)NCc3cccc(NC(=O)C4CCC4)c3)cc2)CC1 29735316 XFQDEVJGZMFQPR-UHFFFAOYSA-N 448.611 4.657 0 40 IJAB CCn1ncc2c(C(=O)Nc3cc(C(=O)N(C)C)ccc3Cl)cc(-c3ccccc3)nc21 31733124 SBQCQNJSIKLYIW-UHFFFAOYSA-N 447.926 4.726 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3OC(C)C)cc2)cc1 31775535 NSGZKBKWCRLRDK-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CSc1cc(-c2ccccc2)c2c(O)nc(SCC(=O)Nc3ccccc3)nc2n1 32093538 QHUALGMOZGKPIU-UHFFFAOYSA-N 434.546 4.850 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1 32127644 HPOPXXKTSVETIQ-UHFFFAOYSA-N 442.349 4.747 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1 32678593 XXIWOYCMFQZIFZ-UHFFFAOYSA-N 433.533 4.549 0 40 IJAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)cc1 33730167 JWIXTMBSHCRQSJ-XKZIYDEJSA-N 448.931 4.698 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(I)cc2)cc(Cl)c1OC 34869927 RRPCLHUWZNFULK-UHFFFAOYSA-N 431.657 4.604 0 40 IJAB COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1 35684806 VJKAFXGUSJWUSZ-INIZCTEOSA-N 446.385 4.629 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccccc1C 38756157 DUZYLXDWXCBGIC-VWLOTQADSA-N 448.588 4.607 0 40 IJAB Cc1nn(-c2ccccn2)c2ncc(C(=O)OCc3csc(-c4ccsc4)n3)cc12 40090146 XYCRQBFBUWRNGR-UHFFFAOYSA-N 433.518 4.666 0 40 IJAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cccnc2Sc2ccccc2)c1 40162199 XBEXWTWSFMGMBO-UHFFFAOYSA-N 441.578 4.562 0 40 IJAB Cc1ncc(NC(=O)c2ccc3c(c2)OCO3)n1-c1nc(-c2ccc(Cl)cc2)cs1 41124362 QXHIUDZQUHOSSZ-UHFFFAOYSA-N 438.896 4.939 0 40 IJAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC 55157317 UGFRSKYDRZKRON-QFIPXVFZSA-N 447.531 4.703 0 40 IJAB CCOc1cc(C(=O)OC)cc(NC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)c1OCC 57412571 QDXJQHMXIYYXRI-UHFFFAOYSA-N 443.887 4.566 0 40 IJAB COc1ccc(CCNC(=O)Nc2nnc(SCc3cccc(Cl)c3)s2)cc1 70635357 JNYQRKVQNQXLCU-UHFFFAOYSA-N 434.974 4.857 0 40 IJAB Cc1cc(Nc2nccs2)cc([C@H]2CCCN2C(=O)CCn2ncc3ccccc32)n1 72372565 UWQNNACEYOWMSM-OAQYLSRUSA-N 432.553 4.694 0 40 IJAB O=C(N[C@H](Cc1ccnc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 95635403 UILNMPKRVDFFIU-RUZDIDTESA-N 438.483 4.769 0 40 IJAB in-vitro CCN(CC)C(=O)C[C@@H]1CC2(CCN(C(=O)c3ccsc3)CC2)Oc2ccccc21 96243237 VPPVVWKDYKSIQP-LJQANCHMSA-N 426.582 4.548 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2 101120231 MIGLQGAKKOHUJB-GJZGRUSLSA-N 439.364 4.995 0 40 IJAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1cccc2ccccc12 102709765 HESACCWOPXDZNE-CCDWMCETSA-N 436.467 4.597 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 222531876 BBNGPIHKRKOMGD-VGOFRKELSA-N 430.976 4.613 0 40 IJAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccccc2OCc2ccc(C(=O)O)cc2)S1 222634989 ORCLPLOAOKBYGB-AVIJNYRZSA-N 445.544 4.948 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C)cc1 222635578 IHEDEPCRVDGRQO-AWEZNQCLSA-N 425.381 4.557 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 222891937 HRBIGLCBJQWGIT-SFHVURJKSA-N 436.527 4.690 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 222901029 DDYAPPAZSPXKCU-DEOSSOPVSA-N 440.653 4.911 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 223180908 VLFOXNUNKLGFCQ-HXUWFJFHSA-N 445.003 4.978 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223241052 GFMNQLNMEBELGK-GOSISDBHSA-N 425.381 4.639 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 223297487 WZVIZZBSFALWFK-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223481562 KYUDNLVYLBPDOS-NZQKXSOJSA-N 430.614 4.651 0 40 IJAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCc1ccccc1)c1ccccc1 223486299 SVTRORDVAJOUAR-VWLOTQADSA-N 432.539 4.911 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 223884515 MTVUBCDNDJUWOG-RPWUZVMVSA-N 440.576 4.510 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1COc1ccccc1OC 224579052 QMAFUIUEHXYKBU-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB CCN(c1ccccc1Br)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224618589 BYJPQJDYAGUPTD-UHFFFAOYSA-N 439.158 4.980 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(C(C)(C)C)cc1 224662256 SJSWQIUNLYJNFW-IBGZPJMESA-N 426.576 4.998 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(C)cc1 225513917 FMCSNMSLGGFJBB-SANMLTNESA-N 444.575 4.540 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 225569301 IWJUAKTUSRDYJZ-SFHVURJKSA-N 430.976 4.784 0 40 IJAB O=C(NCc1cccc(N2CCCC2=O)c1)c1cccc(OCc2ccccc2Cl)c1 225779424 AVIDSCMUQLCFTA-UHFFFAOYSA-N 434.923 4.976 0 40 IJAB C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253501027 PZNPHSFXILSZTM-HIJJVMKRSA-N 432.645 4.765 0 40 IJAB endogenous,in-man CN(C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1 257205701 BAGHFUUSKQACGF-UHFFFAOYSA-N 426.576 4.536 0 40 IJAB COc1cc2c(cc1CN1CCC(c3ccc(-c4cccc(C(N)=O)c4)cn3)CC1)CCC2 257267597 MHZZYMQAAGCKDF-UHFFFAOYSA-N 441.575 4.724 0 40 IJAB Cc1cc(Nc2ccccn2)nc(C2CCN(C(=O)C(C)(C)Nc3ccccc3F)CC2)n1 257294617 QUYMVZBGYWIPOK-UHFFFAOYSA-N 448.546 4.659 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCCN3Cc3csc(C)c3)nn2c1C 257299863 RRZBXKZSEQMOKP-JOCHJYFZSA-N 439.629 4.512 0 40 IJAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NC3CCCCC3)n2)CC1 260710218 DWEYZYFIUPTIOW-GOSISDBHSA-N 430.666 4.711 0 40 IJAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2cc(C)ccc2C)c1 408697844 LTIAQYXBOQKGGT-UHFFFAOYSA-N 425.488 4.899 0 40 IJAB Cc1cccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(Cl)cc2)c1 408698985 UAQZNCGPDVCEND-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)c(C)c1 408923361 WQLCHCGLDMMNBN-UHFFFAOYSA-N 426.563 4.835 0 40 IJAB Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408925112 MHIMWHLNFZLXCB-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1cccc(C(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)c1 408969880 WEQDWDAMBFEOGE-UHFFFAOYSA-N 442.559 4.776 0 40 IJAB O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OC(c1ccccc1)c1ccccc1 409179163 PPZZUGFNOCQLJC-UHFFFAOYSA-N 440.282 4.922 0 40 IJAB COc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409188632 IJOXKJXEJYFYRW-TYUKPDHWSA-N 449.846 4.905 0 40 IJAB COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 409230836 GDTCKGMVJCACSW-UHFFFAOYSA-N 438.471 4.503 0 40 IJAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 409360163 LYOWGWLNHJZAAS-UHFFFAOYSA-N 442.610 4.779 0 40 IJAB COc1cccc([C@H]2[C@H](c3ccccc3)CCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c1 544254638 VFFKIZMFDDMXMK-DHLKQENFSA-N 440.547 4.965 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3cccc(C)c3)Cc3ccccc31)N2C 643577548 SXUYBPUWWDTWGW-RPBOFIJWSA-N 447.623 4.566 0 40 IJAB Cc1ccc(C2(CNC(=O)N[C@@H]3CCN(c4ccc(Cl)cc4F)C3=O)CCC2)cc1C 1634864672 WPWGIFQNPBHENK-HXUWFJFHSA-N 443.950 4.622 0 40 IJAB CC1(C)[C@@H](c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCc1nnc(-c2ccccc2)o1 1680591530 PLYJBFOGDGTNRR-MRXNPFEDSA-N 444.457 4.674 0 40 IJAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n21 882902 HCVRSYNJOKXROD-UHFFFAOYSA-N 443.370 4.730 0 40 IJAB c1ccc(CC2CCN([C@H](c3cccs3)c3nnnn3Cc3ccccc3)CC2)cc1 1327778 ZAYIHNSCOADTPN-XMMPIXPASA-N 429.593 4.827 0 40 IJAB CC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4F)C3)n2)cc1 1359974 UOSRMCUEGOGMDD-GOSISDBHSA-N 429.517 4.567 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 1375022 FTPGQUYZXSITJO-JOCHJYFZSA-N 436.604 4.782 0 40 IJAB c1nc(NCCNc2ncnc3sc4c(c23)CCCC4)c2c3c(sc2n1)CCCC3 1776830 ITSXAQOIWYDQEC-UHFFFAOYSA-N 436.610 4.978 0 40 IJAB Cc1cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3 2385227 DCAUMYOVVNMTKQ-JOCHJYFZSA-N 449.503 4.762 0 40 IJAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1ccccc1C(F)(F)F 3340358 DCSQFBYIYXRAJU-UHFFFAOYSA-N 442.393 4.616 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)cc1C 4691328 NEMFIKGMKCOBOU-UHFFFAOYSA-N 425.554 4.910 0 40 IJAB CN(C)CCCn1c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 8871506 URDGLCXLRFCFNR-INIZCTEOSA-N 430.474 4.527 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3cccs3)o2)cc1 9062265 VFUUMRGLGFEVNV-OUKQBFOZSA-N 446.488 4.711 0 40 IJAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 9160974 SNLHFLHMKYXUGD-GFQWBHFJSA-N 448.522 4.557 0 40 IJAB COc1ccc(OCC(=O)Nc2c(C(=O)Nc3ccccc3OC)oc3ccccc23)cc1 9413726 DFKWUWLDVBBJRE-UHFFFAOYSA-N 446.459 4.720 0 40 IJAB Cc1cc(C(=O)Cn2c(C(F)(F)F)nc3ccccc3c2=O)c(C)n1Cc1cccs1 9442570 LASUIXABDFNZCH-UHFFFAOYSA-N 445.466 4.826 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccccc1C(F)(F)F 9517615 LSUORQPNWOKYBP-UHFFFAOYSA-N 429.427 4.565 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)NCc1ccco1 9609948 NWWYLEZJXNCTNH-UHFFFAOYSA-N 438.940 4.513 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccc(Br)o1)c1ccccc1 9665883 MPKCQNKYIWADCE-LJQANCHMSA-N 444.281 4.896 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)n2)c1 9729104 OXPZICONLQWSJD-UHFFFAOYSA-N 441.534 4.514 0 40 IJAB Cc1nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)c2cc(-c3ccccc3)sc2n1 9795437 XTDJZHICSHTURC-UHFFFAOYSA-N 447.541 4.973 0 40 IJAB COc1ccc(/C=C/C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(C)cc2)cc1 10060268 HCQPSXAYHJEIHK-SDNWHVSQSA-N 425.492 4.623 0 40 IJAB O=C1Nc2ccc(Br)cc2[C@]12Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12 11990378 HGFLNNYLVXKBDN-OFNKIYASSA-N 446.304 4.798 0 40 IJAB CC1CCN(c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)cc2)CC1 12553526 RVJUTSNTFLZLMH-HSZRJFAPSA-N 447.604 4.964 0 40 IJAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCC[C@@H]2CCCC[C@H]21 12632068 KVDNXVPVWDYUCH-PZJWPPBQSA-N 439.629 4.531 0 40 IJAB CC[C@H]1CCc2sc(C(=O)OCc3nnc(C(=O)Nc4ccccc4)s3)cc2C1 12796611 LIDDQSKGEVPSLP-ZDUSSCGKSA-N 427.551 4.724 0 40 IJAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1Sc1cc(C)nc(C)n1 12887199 LUPAWKMBHJQOQH-UHFFFAOYSA-N 447.564 4.729 0 40 IJAB CC(=O)c1sc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)nc1-c1ccccc1 12908638 INENFRSTPSAOAU-NTEUORMPSA-N 431.517 4.557 0 40 IJAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)NCCc1ccc(Cl)cc1 13839157 HTUIUPKIBKERNP-RUZDIDTESA-N 443.934 4.725 0 40 IJAB O=C(Nc1nnc(SCc2cc(=O)c3cccc(Cl)c3[nH]2)s1)C1CCCCC1 15787077 QNVFCOJPKVWSSS-UHFFFAOYSA-N 434.974 4.844 0 40 IJAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1OC 17120695 CZYGFDDMESQXRT-UHFFFAOYSA-N 445.928 4.556 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc(F)c2)C1 19529021 BPYBHACNOHQYRJ-MHZLTWQESA-N 430.523 4.704 0 40 IJAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 19694452 BWOOAUYOAABILM-JOCHJYFZSA-N 436.506 4.784 0 40 IJAB O=C(Cc1ccccc1)N1CCC[C@@H]1c1cc(CCOc2cccc(C(F)(F)F)c2)[nH]n1 19703702 GCOMBGXYHXFTCJ-JOCHJYFZSA-N 443.469 4.956 0 40 IJAB Cc1ccc(F)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20020459 NKWLZFCSQIPPOP-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccc(C)cc2)cc1 22278581 LIFHVIOCIWUBDL-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCN(Cc1cccc(F)c1)C(=O)CSc1nc2cc(Cl)ccc2n1CCOC 23053745 YMOLNPFWHISVFJ-UHFFFAOYSA-N 435.952 4.616 0 40 IJAB O=C(Cn1ncc2ccccc2c1=O)Nc1nc(-c2cc(Cl)sc2Cl)cs1 32764520 SUDZYSVZEYSIKK-UHFFFAOYSA-N 437.333 4.527 0 40 IJAB Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cc(Br)ccc2o1 33660000 AXLALCNCUNQWSK-UHFFFAOYSA-N 449.374 4.532 0 40 IJAB Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc(Cl)c(C(N)=O)c3)c12 40132826 ZTYBSBIHYCBUOR-UHFFFAOYSA-N 427.936 4.623 0 40 IJAB O=C(CN1CCC(c2nc(-c3ccccc3Cl)no2)CC1)NCc1ccc(Cl)cc1 49403629 UIACRAFKALXLOP-UHFFFAOYSA-N 445.350 4.539 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(F)cc4F)nccn3n2)cc1 67290389 LSCSVRLEBHZOKO-UHFFFAOYSA-N 440.475 4.804 0 40 IJAB CC(C)(C)OC(=O)NC[C@H](NC(=O)Nc1nc(-c2cccnc2)cs1)C1CCCCC1 72277786 CMYTUOJXBBQDGZ-KRWDZBQOSA-N 445.589 4.800 0 40 IJAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)ccc1OCC(=O)O 104546743 QCYUNQMDUYEZTO-UHFFFAOYSA-N 428.510 4.585 0 40 IJAB CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)CC3)CC1 104588650 BEKSATKHZFHUSO-MNDPQUGUSA-N 445.950 4.679 0 40 IJAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCc1ncno1 104693157 VIFHPCKQURXCND-UGUYLWEFSA-N 429.521 4.669 0 40 IJAB CCOC(=O)c1cc(I)c(OCc2ccccc2F)c(OCC)c1 216834520 HOKQBPARDMSKFG-UHFFFAOYSA-N 444.240 4.585 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(N(C)S(C)(=O)=O)c3C)ccc21 222436435 KYXXIOFGAGRCKF-UHFFFAOYSA-N 435.549 4.771 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 222886984 UGQGNKSLYGBQHJ-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1NC(=O)C(C)C 224111549 PLDOWFDDOIBFDQ-VXKWHMMOSA-N 433.581 4.500 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 224308586 MNOPQHMAHARRQC-NRFANRHFSA-N 430.976 4.786 0 40 IJAB Cc1ccc(C(=O)NC2CCCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224317911 QFRIIJPECBRHQT-UHFFFAOYSA-N 434.989 4.926 0 40 IJAB CN(Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224409882 BTPDFHVBHLDYTH-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 224641852 IBOCVOZXYOBCID-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 224740146 NNOPSZAFWIFLHV-JOCHJYFZSA-N 430.589 4.806 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cccc2ccccc12 225191504 VYBLRWRKQDFBQZ-IBGZPJMESA-N 436.527 4.691 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 225194985 APHLVXQNOISDLA-OAQYLSRUSA-N 433.017 4.907 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 225244175 CAVDAKDHERXECV-OALUTQOASA-N 442.575 4.834 0 40 IJAB O=C(Cc1cccc(Br)c1)Nc1ccccc1C(=O)NCCc1ccccc1 225614802 BZYFIVUEWYCLIF-UHFFFAOYSA-N 437.337 4.603 0 40 IJAB CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225744045 IBXGKPWADPVPDQ-UHFFFAOYSA-N 442.587 4.634 0 40 IJAB O=C(N1CCOC[C@H](Cc2ccc3cnccc3c2)C1)C1(c2ccccc2F)CCCC1 257208960 BOHDFHBDDWFSHW-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)CC3CCCCC3)CC2)on1 257224264 FBAJLIKPNSBNGF-MXVIHJGJSA-N 439.604 4.866 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccc5cccnc45)C3)CCCC2)cc1 257267587 MHYYGPGPYJUEOI-OAQYLSRUSA-N 444.575 4.773 0 40 IJAB COc1ccc(C2(C(=O)N3CCCC[C@@H]3CCNC(=O)c3ccccc3)CCCC2)cc1 257323708 WLOHXUQVCKEMGJ-HSZRJFAPSA-N 434.580 4.708 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)NC(C)C 408612939 ZRIOZYLDJYYCKN-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O 408617773 JNHSPNDZLMTUFT-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB CC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)c1 408919459 YFLLLPCDSSHHQO-FGEXJBCWSA-N 427.887 4.636 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)o2)cc1 409012483 IJCFZBDYQCGRIA-UHFFFAOYSA-N 431.945 4.946 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 409023666 BACVIDAYOANTIO-UHFFFAOYSA-N 449.359 4.505 0 40 IJAB O=C(N[C@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1-c1ccc(C(F)(F)F)cc1 675589679 JFTABZXZUKEEMZ-IBGZPJMESA-N 430.470 4.893 0 40 IJAB C[C@H](NC(=O)N[C@@H]1c2ccccc2OC[C@H]1F)c1cccc(NC(=O)c2ccccc2)c1 1676120838 NGKMONZTTYEVID-POCHDABASA-N 433.483 4.771 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccccc2F)c1C 676531 ZMZMEDUVYCDRFY-UHFFFAOYSA-N 430.432 4.626 0 40 IJAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1 1099829 KUGFCFFAAXQDOX-VWLOTQADSA-N 435.907 4.746 0 40 IJAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1ccccc1 2246772 FVDZYHTXXYFFCC-UHFFFAOYSA-N 427.895 4.739 0 40 IJAB COc1ccc(NC(=O)CCn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1 2259577 OGAJXPPIWCLYEL-UHFFFAOYSA-N 433.895 4.754 0 40 IJAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2nc(-c3ccccc3Cl)cs2)c1 3272441 DARXXZVIPHWAQB-MDZDMXLPSA-N 428.897 4.667 0 40 IJAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(OC(F)(F)F)cc1 3326891 GSZHDIACPVEUHN-UHFFFAOYSA-N 429.394 4.972 0 40 IJAB COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)s2)c1 3328182 GPBXLIUWNPZGAD-UHFFFAOYSA-N 446.941 4.898 0 40 IJAB CCOc1ccc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OCC 3375129 VNSPVOQJNWBMFI-UHFFFAOYSA-N 433.504 4.547 0 40 IJAB CCOC(=O)/C(C(=O)Nc1ccc(Cl)cc1Cl)=C1/NC(C)(C)Cc2ccccc21 8687082 QUCLDYXMUZHWNE-VHEBQXMUSA-N 433.335 4.831 0 40 IJAB Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)C[C@@H]3CCCO3)cc(=O)c2cc1C 8915843 RIFNJLVWMHHHIE-IBGZPJMESA-N 425.912 4.885 0 40 IJAB CCC(CC)NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 9283341 YFPVCFHVEXRGEP-UHFFFAOYSA-N 433.643 4.849 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(F)cc4)CC3)C2=O)cc1 9287902 PZODSESFAZEWNZ-XMMPIXPASA-N 438.543 4.591 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2cc(=O)c3ccccc3o2)c2ccccc2)c1 9373259 QHFCOQCDHYWXLB-DEOSSOPVSA-N 427.456 4.947 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 9466858 OQIOIXKCISDERT-QFIPXVFZSA-N 428.517 4.966 0 40 IJAB CC1(C)Cc2c(sc(NC(=O)c3ccc(-c4ccccc4)cc3)c2C(N)=O)C(C)(C)N1 9639626 KXCJIHKGXHSMPA-UHFFFAOYSA-N 433.577 4.926 0 40 IJAB O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1)Nc1cccc(Cl)c1 9741626 DDYPJOZSJGRDAQ-HNNXBMFYSA-N 426.972 4.800 0 40 IJAB COc1cc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccco4)=NN32)cc(OC)c1OC 9973241 GEEXJWRUEZEXFK-MZNJEOGPSA-N 436.464 4.556 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 10187794 ICWDIQUXVRYTCR-UHFFFAOYSA-N 436.817 4.830 0 40 IJAB O=C(Cn1c(SCc2ccccc2)nc2ccccc21)N[C@@H]1CCOc2ccccc21 12520441 KBXZBQLAPLOZGX-HXUWFJFHSA-N 429.545 4.969 0 40 IJAB COCCNC(=O)CSc1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1 12690411 QDIZFYOKBICCEE-UHFFFAOYSA-N 436.533 4.586 0 40 IJAB CCCCC1CCC(C(=O)OCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 12854244 HAZHORGWHXTHLN-UHFFFAOYSA-N 431.558 4.839 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cc(C)ccc1C 12869084 YPUVIFVLHBUZRW-NRFANRHFSA-N 436.581 4.848 0 40 IJAB CCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccccc1OC 13112763 BBDHKABQBXHUTI-NRFANRHFSA-N 436.581 4.820 0 40 IJAB O=C(Nc1ccccc1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583826 CWHOPWARJWYSPW-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CC(=O)N1CCc2cc(NC(=O)COc3ccc(Cl)cc3Cc3ccccc3)ccc21 14315537 BKQXSSJHAPZEPT-UHFFFAOYSA-N 434.923 4.857 0 40 IJAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC 15081469 YEPMSFSPYFFYCG-AWEZNQCLSA-N 427.453 4.744 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3o2)c1 16047957 HVYGLELWYRCDHJ-UHFFFAOYSA-N 440.908 4.951 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl 16312797 OCYHGBQSLMWZSU-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)Cc4ccccc4)ccc3o2)cc1 16691975 SQZSVVVGGGPAPL-UHFFFAOYSA-N 431.517 4.949 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1C 17098453 JRTPXWVWGVVHSN-UHFFFAOYSA-N 433.512 4.612 0 40 IJAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)oc2ccc(Cl)cc12 18114929 KPZVEJNXSUBQJA-UHFFFAOYSA-N 447.925 4.904 0 40 IJAB CC(C)c1ncc(CN2CCC[C@@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cn1 19454024 SBPCIEMDMYDHMB-MHZLTWQESA-N 428.580 4.577 0 40 IJAB COc1ccc(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1OC 19568886 LDCOBNLGPJDKHU-HNNXBMFYSA-N 435.446 4.947 0 40 IJAB COc1cc(C)ccc1CN1CCCC[C@H]1c1ncc(C(=O)NCc2ccccc2)c(C)n1 19764281 DTTKOPPBVJTXPX-DEOSSOPVSA-N 444.579 4.759 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 19825698 XIZKDQIPZBVKSA-UHFFFAOYSA-N 429.549 4.682 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1 20152818 BTLNMEMPEMOBTO-UHFFFAOYSA-N 430.913 4.618 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC 20451317 SOUYFXSWSGYPRW-LJQANCHMSA-N 430.548 4.753 0 40 IJAB O=C(CN1CCC([C@@H](O)c2ccccc2)CC1)N[C@@H](Cc1ccccc1)c1ccccc1 29477710 COWLSYOSDAFARZ-XCZPVHLTSA-N 428.576 4.532 0 40 IJAB CCC1=NN(C(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 32100042 HFSAVDWEJISWCQ-QFIPXVFZSA-N 434.458 4.641 0 40 IJAB O=C(c1cncc(Br)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 32480092 PBPGFDLUMBUXFZ-UHFFFAOYSA-N 431.311 4.524 0 40 IJAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OC 32666136 CBWVECKCINVHFP-DEOSSOPVSA-N 432.476 4.589 0 40 IJAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1ccc(F)c(F)c1 32708116 IZAINJUOIZBZKC-UHFFFAOYSA-N 442.535 4.566 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(CC)cc2)cc(I)c1OCC 33672217 AOYDCMNCKGJLLV-UHFFFAOYSA-N 439.293 4.903 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 36040013 JUQGYTLIFLVABO-DEOSSOPVSA-N 440.996 4.744 0 40 IJAB CC[C@@H](NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1)c1ccccc1 38756253 YJLAPGWPDMIBSU-XMMPIXPASA-N 436.577 4.842 0 40 IJAB CN(c1cccc(Cl)c1)S(=O)(=O)c1ccsc1-c1nc(-c2ccccc2)no1 49001792 KQYXSVYDGXPIOH-UHFFFAOYSA-N 431.926 4.944 0 40 IJAB COc1ccc(CCNC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)C23CCCC3)cc1 49546593 IKIKETWGWKJRDK-VWLOTQADSA-N 446.591 4.849 0 40 IJAB CCOc1ccc(CN2CCC[C@H]([C@H](NC(=O)CC(C)C)c3ccccn3)C2)cc1OC 57774056 LXHUPULAFYZTFM-LVXARBLLSA-N 439.600 4.605 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N[C@H](C)COc1ccccc1C(F)(F)F 60012717 KCKDGEIFIDTEFQ-CYBMUJFWSA-N 435.421 4.844 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)c2ccc3c(c2)OCCO3)n1 72372506 WKNUSTPZKBEVCK-IBGZPJMESA-N 436.537 4.647 0 40 IJAB O=C(Cc1ccccc1)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1 72380099 ZXIZQUNSRIUYBX-UHFFFAOYSA-N 443.526 4.658 0 40 IJAB CCOc1cc(CN[C@]2(C)CCCc3ccccc32)ccc1OCC(=O)N1CCCCC1 95960011 OFZHOLKNQIAEGZ-HHHXNRCGSA-N 436.596 4.818 0 40 IJAB Cc1c(-c2nnc3sc(CCN4CC[C@@H](c5ccccc5)C4)nn23)oc2ccccc12 96194462 VVMUSUFGNRHNTB-GOSISDBHSA-N 429.549 4.939 0 40 IJAB Cc1cnc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4cccc5[nH]c(C)c(C)c45)CC3)o2)cn1 100156235 RZBPQRLMKWEKQB-HDICACEKSA-N 444.539 4.637 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CCO[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1 104489224 JWVAOALUHCXZOL-PYTYSOFPSA-N 435.052 4.753 0 40 IJAB COc1ccccc1CCCNC(=O)COc1ccc(C(C)(C)C)cc1Br 218883112 QQTLRYXIKOUKFC-UHFFFAOYSA-N 434.374 4.883 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)c(C)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 219124919 GRVLNKXWSPEWHN-PKTZIBPZSA-N 430.614 4.732 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 222845902 KKEVRLCCGCMZAY-QHCPKHFHSA-N 442.625 4.569 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(C)c1 223257454 NYQGRWAZWJGSMZ-ROUUACIJSA-N 445.401 4.632 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 223604068 HWPDGEOUPWQAKD-JOCHJYFZSA-N 430.589 4.783 0 40 IJAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(-c3ccccc3)c2)N1c1ccc2c(c1)OCO2 224034253 ANEZXDKQBHZPCR-BJKOFHAPSA-N 440.528 4.778 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224169839 XWRVSWQIBXCCAK-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224197713 PGMPASSFUVMQIP-HXUWFJFHSA-N 445.003 4.834 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224212939 UXRANNIALPUBNZ-OAQYLSRUSA-N 430.976 4.588 0 40 IJAB C[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1 224408292 VBPZAEIMUQXXPZ-INIZCTEOSA-N 428.941 4.674 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 224450492 ZVTJCBYRNKBFFY-SFHVURJKSA-N 440.540 4.528 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 224529229 OTCKKPLPDSNDDA-XNTDXEJSSA-N 442.924 4.801 0 40 IJAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225041154 JKAHVFIZSJDAJW-SFHVURJKSA-N 433.017 4.559 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1 225465902 DQDHNMYAIMHLPJ-QGZVFWFLSA-N 445.401 4.668 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 225656807 XUJKSDGFLFTOOB-XXBNENTESA-N 428.548 4.543 0 40 IJAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)NC(c1ccccc1)c1ccccc1 225731431 QRGCYMLEHOYYGL-UHFFFAOYSA-N 447.332 4.670 0 40 IJAB Cc1cccc(Cl)c1CNC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2N1 257201314 AHDAHCSJRXRSMF-ZWFWSLGESA-N 437.971 4.643 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3cnccc23)C1)C1(c2ccccc2F)CCCC1 257209277 BPTCLAFRGOKRFV-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CN(C(=O)CCc3cccc(Cl)c3)CCO2)n1 257300071 RSTQQVYLYDCXIX-JOCHJYFZSA-N 436.943 4.715 0 40 IJAB COc1ccc(C2(C(=O)N3CCC4(CC3)CO[C@H](Cc3ccccn3)C4)CCCC2)cc1 257334297 YFHFZRGHRHGHTL-XMMPIXPASA-N 434.580 4.542 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1C(=O)N1CCCCC1 408617307 CLSUUUXNYMVZPN-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB Cn1cc(/C=C/C(=O)N2CCC(c3cc4ccccc4c(Nc4nccs4)n3)CC2)cn1 585290767 DUVPRAFJVFJUGR-VOTSOKGWSA-N 444.564 4.588 0 40 IJAB CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(F)cc1 1213597636 FVLCVTUWELDKLZ-FQEVSTJZSA-N 434.330 4.998 0 40 IJAB O=C1COc2ccc(F)cc2CCCC[C@@H]2CN(Cc3ccc(Cl)cc3)CC[C@@H]2N1 2037988869 MDUZQQNNFFOVAA-KNQAVFIVSA-N 430.951 4.591 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Cl)c(Cl)c1 807872 GFTBOUSAHZKGNN-GOSISDBHSA-N 430.295 4.521 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 901396 PEZVJQSOCWTCEK-UHFFFAOYSA-N 425.457 4.963 0 40 IJAB O=C(CSc1nnnn1-c1ccc(F)cc1)N1c2ccccc2Sc2ccccc21 932388 LYXHQFRSAAKNGM-UHFFFAOYSA-N 435.509 4.723 0 40 IJAB COc1ccc(CSc2nnc3c4c5c(sc4nc(C)n23)COC(C)(C)C5)cc1 1244138 VCFDWYYGHJFNNX-UHFFFAOYSA-N 426.567 4.800 0 40 IJAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 1335274 DATMDDGNZHMPOA-UHFFFAOYSA-N 446.572 4.844 0 40 IJAB CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 1409922 RGRIZXDWODVABR-UHFFFAOYSA-N 448.494 4.543 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC(F)F)n2C(C)C)cc1 3338467 MLTNFGMTTWMKDG-UHFFFAOYSA-N 448.495 4.867 0 40 IJAB Cc1ccc(C)c(C(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)c1 6141663 WRYLCHJGBBWSJZ-BUHFOSPRSA-N 449.528 4.756 0 40 IJAB COc1ccc(NC(=O)[C@@H](NCCCn2nc(C)cc2C)c2ccccc2)cc1Cl 6785332 FJINXWIOLONMIC-QFIPXVFZSA-N 426.948 4.522 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCN(C(C)C)C2 8793086 KXESKPWYYDQEGL-UHFFFAOYSA-N 427.353 4.860 0 40 IJAB O=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1cccc2ccccc12 8822989 JYHBGPQWOWTGQM-UHFFFAOYSA-N 426.548 4.736 0 40 IJAB COc1cc(CSc2nc(CC(=O)Nc3ccc(C(C)=O)cc3)cs2)cc(OC)c1 8853729 IBRAMPFUWJLPOO-UHFFFAOYSA-N 442.562 4.836 0 40 IJAB COc1ccc(-c2nc(CSc3nncn3-c3ccccc3OC)cs2)cc1OC 8862446 GZWUMZLDBXDRBW-UHFFFAOYSA-N 440.550 4.709 0 40 IJAB CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N21 9111237 LEHDGEHPOHUFBQ-KPARNRDPSA-N 448.522 4.639 0 40 IJAB O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(F)cc1 9234003 SOGYKEKFQXZYTC-UHFFFAOYSA-N 433.508 4.782 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238331 DTOMAEGQLGABGB-WOJBJXKFSA-N 449.486 4.621 0 40 IJAB COc1cc2oc(=O)c(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C)c2cc1Cl 9253840 MHXNCJHKJQRKQM-UHFFFAOYSA-N 441.789 4.843 0 40 IJAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9338160 ADGCEVMRAHXWDL-QFIPXVFZSA-N 425.488 4.774 0 40 IJAB CCCCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 9382870 PELFOOLUUGZDAY-UHFFFAOYSA-N 426.567 4.593 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2ccccc2c1=O 9440684 DAIXYLJCZKQGDJ-UHFFFAOYSA-N 431.517 4.940 0 40 IJAB Cc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc(Cl)cc4Cl)C3=O)c2cc1C 9584399 QFDNCAPLHBSRTO-JOCHJYFZSA-N 445.302 4.684 0 40 IJAB O=C(COc1ccc2cc(Br)ccc2c1)Nc1ccc2c(c1)OCCCO2 9671702 HMVJBPJVTHFTCV-UHFFFAOYSA-N 428.282 4.781 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)cc1 10060161 HFQFBDXYRHOBGU-VWLOTQADSA-N 425.488 4.669 0 40 IJAB COc1ccc(C(=O)N2c3ncnn3[C@H](c3ccccc3OC)C[C@@H]2c2ccccc2)cc1 10060387 HJBSSOIXXIZYPH-PKTZIBPZSA-N 440.503 4.677 0 40 IJAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1Cl 10314733 GVHKMPXFUVVZKI-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)cc(OC)c1OC 11852813 PJXJZNALRVJTLQ-UHFFFAOYSA-N 447.563 4.906 0 40 IJAB CC(C)c1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)CCc3cccnc3)cc2)n1 12220527 IYSIHCSKCZPYRD-UHFFFAOYSA-N 437.547 4.973 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)c1 12493965 ZKHJRDSTSSSIGH-UHFFFAOYSA-N 430.533 4.738 0 40 IJAB CCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 12522690 FZKYXYQJGCHUBO-UHFFFAOYSA-N 436.368 4.597 0 40 IJAB CC1CCN(c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)cc2)CC1 12586948 IAGJJAUJCWKUHG-AREMUKBSSA-N 441.575 4.903 0 40 IJAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 12653501 UKOGYANLABJHFQ-XMMPIXPASA-N 443.503 4.541 0 40 IJAB COc1ccc(NC2=NC(=O)[C@H](CC(=O)Nc3ccc(Oc4ccccc4)cc3)S2)cc1 12798238 HGPKMJOXRIDMIU-NRFANRHFSA-N 447.516 4.926 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H](C)c4ccccc4)c(C)c13)CCC(C)(C)O2 12900274 KVBYWCFONLWKIF-INIZCTEOSA-N 435.520 4.634 0 40 IJAB biogenic C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)N(C)Cc1ccccc1 13114971 IEUXUEHFARBYDF-IBGZPJMESA-N 443.576 4.528 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)o1)c1ccc(Br)cc1 13134084 GNRAIYVRPVZZKX-NSHDSACASA-N 436.306 4.608 0 40 IJAB CC(C)c1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 13671001 BIQRDAUAYWVKIA-SFHVURJKSA-N 430.614 4.751 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1F 13804500 VRVLUQRUSDKAAA-UHFFFAOYSA-N 440.475 4.904 0 40 IJAB CN(Cc1ccccc1N1CCCC1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 14077580 GIGQXMLBIIDVNY-UHFFFAOYSA-N 428.532 4.555 0 40 IJAB C[C@@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1cccc(Cl)c1Cl 14086820 IEBVGZCPSCQCPR-GFCCVEGCSA-N 438.307 4.656 0 40 IJAB Cc1cccc(N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)c1C 14196197 WGEKNANCRRWWOK-UHFFFAOYSA-N 425.882 4.736 0 40 IJAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OC)c4)cc3O)nc2c1 14270200 ISUGKGBTQAKTHC-UHFFFAOYSA-N 447.516 4.898 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 14273623 NBGSKDVWDBXYFZ-UHFFFAOYSA-N 449.982 4.988 0 40 IJAB CCCOc1ccc(/C=C/C(=O)Nc2ccccc2I)cc1OC 14429497 HGKACKCLVBICRR-PKNBQFBNSA-N 437.277 4.741 0 40 IJAB O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc2ccccc2c1 15239956 UBRIWHDIEOPVSX-UHFFFAOYSA-N 449.372 4.953 0 40 IJAB COc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1OCc1c(C)noc1C 15976854 XYXYDMCFNPQQRD-UHFFFAOYSA-N 434.414 4.828 0 40 IJAB O=c1/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc(-c3ccccc3)nn12 16735329 VLHKPQGSCSIICL-PDGQHHTCSA-N 439.418 4.645 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 16742268 WJRHZVJVBKYLOZ-HSZRJFAPSA-N 429.447 4.729 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)c(Cl)c1)N(CCO)C3=O 16806470 UUOQMAFIRZFCBC-QGZVFWFLSA-N 438.694 4.599 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1 17099856 ZKKLLLCIHNTHKH-UHFFFAOYSA-N 435.940 4.763 0 40 IJAB CCOC(=O)Nc1cccc(C(=O)NCCSCc2ccc(Br)s2)c1 18161461 RYPMMKYCMVBDBL-UHFFFAOYSA-N 443.388 4.742 0 40 IJAB COc1ccc2c(c1)c(CN1CCO[C@@H](c3ccc(-c4cc[nH]n4)cn3)C1)cn2C(C)C 19693630 PISOPGKQUIBEBB-RUZDIDTESA-N 431.540 4.589 0 40 IJAB CC(C)CNC(=O)c1cc([C@@H]2CCN(C(=O)CCc3ccccc3F)C2)nc2ccccc12 19756917 WAYCJKUVKKTBAX-HXUWFJFHSA-N 447.554 4.708 0 40 IJAB CC[C@H](NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22428103 ASTNENRFWWHMDB-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1OCC 23126501 DSALVQVVDIKUEM-UHFFFAOYSA-N 431.535 4.791 0 40 IJAB CCCCCCOc1ccccc1/C=c1/sc2nc(-c3ccccc3Cl)nn2c1=O 26503230 BMYFYNHVHMOGIZ-HMMYKYKNSA-N 439.968 4.978 0 40 IJAB O=C(Nc1nc(-c2cccs2)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 28243450 XFVFMZREAPHZNU-UHFFFAOYSA-N 436.562 4.950 0 40 IJAB CC(=O)Nc1ccc(OC[C@@H](O)COc2cc3sc(C)nc3c3sccc23)cc1 30531518 VGKVLFZUAHBMJA-OAHLLOKOSA-N 428.535 4.597 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cnn(-c2ccccc2)c1C1CC1 32765685 RMXRLIMRGGXCDE-UHFFFAOYSA-N 430.489 4.854 0 40 IJAB O=C1CCc2cc(OCC(=O)N[C@H](c3ccccc3)c3cc4ccccc4o3)ccc2N1 32906590 DXKVZYRUULOMOB-AREMUKBSSA-N 426.472 4.602 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CCCN(c3ncnc4oc(C)c(C)c34)C2)c(Br)c1 32959969 DXQYYOCIYKVOLJ-OAHLLOKOSA-N 443.345 4.766 0 40 IJAB c1ccc(-c2csc3nc(-c4ccccn4)nc(Sc4nnnn4C4CC4)c23)cc1 36391209 WWSKNMVETLPHSJ-UHFFFAOYSA-N 429.534 4.893 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1 39995412 GXBLOUREDZACTJ-UHFFFAOYSA-N 448.544 4.818 0 40 IJAB COc1cccc(CNC(=O)CSc2nc3ccccc3n2Cc2cccc(C)c2)c1 41076826 HGWLDDYZZWLQSZ-UHFFFAOYSA-N 431.561 4.810 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 43729690 ZMNBCJXBGZZQOX-ONJIFJTESA-N 444.531 4.645 0 40 IJAB FC(F)(F)c1nc2ccccc2n1Cc1nnc2sc(/C=C/c3ccccc3)nn12 45221541 HNSRBPXHRJKHQK-ZHACJKMWSA-N 426.427 4.773 0 40 IJAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C 57527935 DQRXIEDSCURYAA-UHFFFAOYSA-N 435.833 4.838 0 40 IJAB Cc1noc(C)c1CN(Cc1c(C)noc1C)[C@@H](C(=O)N1CCCCC1)c1ccccc1 58355102 JPAVIWAPTBRNDY-XMMPIXPASA-N 436.556 4.652 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4OC)nccn3n2)cc1 67290297 KTTSQUZGHZOSPZ-UHFFFAOYSA-N 434.521 4.534 0 40 IJAB COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2cccc(C)n2)cc1OC 67295642 RUPCEPGEYLNUKR-RFBIWTDZSA-N 445.475 4.647 0 40 IJAB Cc1nc2cc(NC(=O)[C@H]3CCCN(Cc4nc(-c5cccs5)no4)C3)ccc2s1 70655805 RXSCEXCCMSKCAN-AWEZNQCLSA-N 439.566 4.567 0 40 IJAB CCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(NC(C)=O)c2)C12CCCC2 71280324 IPQYELWXHPOYEP-HSZRJFAPSA-N 433.552 4.936 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCCc3nnc(-c4ccccc4)o3)cc12 72309940 GFVFJASQOCYGLG-UHFFFAOYSA-N 447.495 4.557 0 40 IJAB Cc1cnc(C(=O)N2CC[C@@H](c3cc(Cc4ccc(C(F)(F)F)cc4)cc(C)n3)C2)cn1 72374767 LEFGVHAISVXDOJ-LJQANCHMSA-N 440.469 4.728 0 40 IJAB Cc1ccc(-c2nnc([C@@H](C)N3CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)o2)cc1C 79102135 YQSRDTQJEMYZJP-NHCUHLMSSA-N 432.568 4.752 0 40 IJAB COCCCOC1(CN(Cc2ccc(C(=O)NC3CC3)cc2)Cc2ccco2)CCCC1 96012981 UPCNVUAFTQIJBF-UHFFFAOYSA-N 440.584 4.540 0 40 IJAB O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1Cl 102068566 SMYSKMXYRSIGPB-OGCKGYDTSA-N 430.287 4.748 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCCc1ccccc1 219479563 XXWSZTDVHCRSGL-UHFFFAOYSA-N 448.588 4.735 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc(C)c(C)c1 220555946 ZMLUMDCVKWPEIC-FCHUYYIVSA-N 430.614 4.732 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220728345 CHGXCDRHUQLFAJ-QGZVFWFLSA-N 448.894 4.851 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 222413915 FEALQSRAQUMRKA-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB CN(c1ccc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1)S(C)(=O)=O 222488132 OOYXTKJXGGXSCK-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB C[C@H](NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C)c1ccc(F)cc1 223109435 BWZLWPFJCPCYMH-NEPJUHHUSA-N 429.289 4.511 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl 223725848 UATBSUHSIDSNQK-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 223933020 ULWBURCQHNHSQE-UHFFFAOYSA-N 443.528 4.726 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 224064823 QTWPSLHUQSPGQG-RUZDIDTESA-N 438.612 4.955 0 40 IJAB CCCOCc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 224420431 PQKRAOBJEFISCV-UHFFFAOYSA-N 436.474 4.603 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)COc2ccc(C)c(C)c2)c1 224874396 LHKKNJWQPLBHOX-ZOLHPDHPSA-N 432.520 4.559 0 40 IJAB CCCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1 225198772 ZVNPARDBIKQFGW-NKFKGCMQSA-N 434.561 4.667 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 225568420 OSKVIUSOUFWZHK-MHZLTWQESA-N 442.603 4.876 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)CC[C@H]3CCCO3)CC2)on1 257252072 JTKTVBAWWRESQW-VAMGGRTRSA-N 440.588 4.913 0 40 IJAB Cc1cccc(CS(=O)(=O)N2CCC[C@@H](c3ccc(Cc4ccc(F)cc4)cn3)C2)c1 257316369 VFHODUHYLMDOAR-HSZRJFAPSA-N 438.568 4.829 0 40 IJAB Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCN(C(=O)c3ccc4c(c3)OCCO4)C2)n1 257341977 ZMPMQERNGHEBQY-GOSISDBHSA-N 433.483 4.674 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](C)CCc2ccccc2)cc1 408616943 DFHNIUUZTCLUGS-HXUWFJFHSA-N 436.577 4.571 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 408695650 SONALWHBYRLPJL-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(C)cc3)n(-c3ccccc3C)n2)c1 408699840 ZQFZHEGYKRXXAQ-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB COc1ccccc1C1=N/C(=C/c2ccc(OC(=O)c3c(F)cccc3F)cc2)C(=O)O1 409010100 JNMRQYXGDACTGS-CPNJWEJPSA-N 435.382 4.537 0 40 IJAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409342345 BRUXPLXXYHFYCR-ZDLGFXPLSA-N 430.913 4.802 0 40 IJAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1ccc(Cl)cc1Cl 409386150 QTLSBYXKSPMOTH-UHFFFAOYSA-N 428.272 4.825 0 40 IJAB O=C(Nc1ccc(-c2nc3cc(NC(=O)C(F)(F)F)ccc3s2)cc1)C(F)(F)F 678012 MOHGLSNABFKTKD-UHFFFAOYSA-N 433.333 4.965 0 40 IJAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3ccccc3)c(C(=O)OC)c2C)cc1 872014 FTMJUDNYAYAFNU-UHFFFAOYSA-N 438.505 4.746 0 40 IJAB CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1 2293882 KSTWDHBJHQQWBI-UHFFFAOYSA-N 439.519 4.621 0 40 IJAB O=C(COC(=O)COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc2ccccc12 2622721 SKZVLUAZDYQQMO-UHFFFAOYSA-N 439.467 4.632 0 40 IJAB O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1 2655426 YEJGSZBIJPQDCF-UHFFFAOYSA-N 428.315 4.985 0 40 IJAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C)cc2Cl)n1-c1ccccc1)N(C)C 2726021 HRQUWEDKYDUERH-IBGZPJMESA-N 444.004 4.973 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 3185244 WMMBRPRTKREFKU-JXMROGBWSA-N 427.353 4.676 0 40 IJAB COc1cc(OC)c(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC 3341988 DWOCOCPJAYRUOQ-UHFFFAOYSA-N 429.513 4.755 0 40 IJAB Cc1nc2nc(CC(=O)Nc3cccc(C(F)(F)F)c3)nn2c(C)c1Cc1ccccc1 9134181 OALMPIHTUGFKMF-UHFFFAOYSA-N 439.441 4.532 0 40 IJAB Cc1ccc(C)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)c1 9179428 WEQXGVCDAKUWFO-QGZVFWFLSA-N 442.968 4.821 0 40 IJAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1 9328535 ZPWSQPMAMKDGBQ-LJQANCHMSA-N 434.521 4.587 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H]4CCCc5ccccc54)c(=O)c23)s1 9465321 XNJPYHZDIZFTJF-GOSISDBHSA-N 435.574 4.689 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)c2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 9500549 YCICBVYLQQPUGF-AWEZNQCLSA-N 431.945 4.617 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](Nc1cccc(C(=O)NC2CC2)c1)c1ccccc1 9717014 NKSZHFZTLHEFPI-DEOSSOPVSA-N 429.520 4.769 0 40 IJAB Cc1cc(CSc2ncccc2C(=O)NCc2ccccc2CN2CCCCC2)no1 9951234 HFPFAZWYQYEJCV-UHFFFAOYSA-N 436.581 4.586 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cc(Br)ccc3F)CC2)cc1 9983998 DXLSNEVHZYZPIH-RUDMXATFSA-N 446.316 4.732 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 10060251 PMMGNIYWLHFDQO-JOCHJYFZSA-N 426.925 4.637 0 40 IJAB CN(C(=O)CSc1nnc(Cc2ccccc2)n1C)C(c1ccccc1)c1ccccc1 11975910 WRUWJSHRQOPGAU-UHFFFAOYSA-N 442.588 4.746 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)Cc3ccc(F)cc3)C1)N2 12181854 LFDHSEPQTHSBFH-YTQUADARSA-N 448.533 4.791 0 40 IJAB COc1cc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccco4)=NN32)cc(OC)c1OC 12196956 GEEXJWRUEZEXFK-BXKMTCNYSA-N 436.464 4.556 0 40 IJAB CC(C)Cn1nc([C@@H](Cc2ccccc2)NC(=O)Cc2ccccc2F)c2cccnc21 12236304 WZQDZVOKNMQMNS-HSZRJFAPSA-N 430.527 4.869 0 40 IJAB COc1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1OCc1ccccn1 12522784 MYKJDAKYZBSPAO-UHFFFAOYSA-N 434.536 4.776 0 40 IJAB CSc1nncn1-c1cccc(NC(=O)/C=C/c2ccc(C)cc2Br)c1 12536553 XXAWZPBPUWGSSW-CMDGGOBGSA-N 429.343 4.712 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1 12850595 GDDXHQCCFBUNQF-UXHICEINSA-N 444.457 4.790 0 40 IJAB C[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccccc1Cl 12852930 TYELSABDDBGJBQ-CQSZACIVSA-N 428.989 4.839 0 40 IJAB CC(C)CCC[C@@H](C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 12867980 LVZNFDFZAWKPME-XLIONFOSSA-N 448.608 4.686 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CCc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)cc1 12886866 OTNGDKMUJWQMKI-UHFFFAOYSA-N 432.476 4.994 0 40 IJAB biogenic O=S(=O)(N[C@H](c1ccc(F)cc1)c1cccs1)c1ccccc1Br 12979142 DZVOAARQMQAOJH-QGZVFWFLSA-N 426.332 4.718 0 40 IJAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(c4ncccn4)CC3)c2c1C 13120521 SJSXUFKCDLGQOP-UHFFFAOYSA-N 448.621 4.717 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)c(C)c1 13676624 LQTKMIXDBRTDSO-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 16016836 ZJRDFORCROUJEG-UHFFFAOYSA-N 448.610 4.623 0 40 IJAB CNC(=O)c1ccc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)cc1 16064118 XSIPVTKZGIDBPO-UHFFFAOYSA-N 438.940 4.720 0 40 IJAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(C)c2ccccc2)cc1OC 16446033 VGKLEGSTXSFHBK-HXUWFJFHSA-N 435.549 4.579 0 40 IJAB COc1ccc(-c2cc3c(SCC(=O)Nc4cccc(SC)c4)nccn3n2)cc1 16954724 PTZULSFEIRXPPW-UHFFFAOYSA-N 436.562 4.858 0 40 IJAB Cc1nn(C)c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1 17096092 BWVFMVNQQJSKEN-UHFFFAOYSA-N 428.561 4.908 0 40 IJAB O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc21 17150027 JECQCNPJSVYWGJ-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB O=C(c1ccccc1F)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1 19347643 ZRYYYVRBDGKKRP-UHFFFAOYSA-N 443.457 4.759 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)n1 19525616 WXKWFMPZTSITAE-QFIPXVFZSA-N 436.581 4.715 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc2c(O)cccc12 19642828 MEGCXWFSBUKOIQ-UHFFFAOYSA-N 445.338 4.752 0 40 IJAB CC(C)c1ccc(OCc2cc([C@@H]3CCN(C(=O)c4[nH]nc5c4CCCCC5)C3)n[nH]2)cc1 19704615 ZHWSHCHWTMNMCX-LJQANCHMSA-N 447.583 4.734 0 40 IJAB COc1cc(C(=O)Oc2cccn3cc(-c4ccc(Cl)cc4)nc23)cc(OC)c1OC 20031983 NXBTUNZGZSCNNM-UHFFFAOYSA-N 438.867 4.900 0 40 IJAB COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)c1 20759828 UGWIBBWOEMFKEE-UHFFFAOYSA-N 438.292 4.561 0 40 IJAB CC(C)Oc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 32288080 SXZHSXJQPKTJQT-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@@H]4CCC[C@H](C)[C@@H]4C)c23)C1 34896114 YHJSWKLUVTWZPI-LSTDLKDCSA-N 428.646 4.885 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1cccc(Cl)c1 35291144 RHIAGTYHKPEPSL-SFHVURJKSA-N 446.935 4.633 0 40 IJAB CC[C@@H](NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1)c1ccccc1 38752747 XPTGYVUIXLWMCG-HSZRJFAPSA-N 436.577 4.766 0 40 IJAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1cccc2cccnc12 40141117 XKRVNBACBLWYPG-UHFFFAOYSA-N 425.414 4.632 0 40 IJAB CN(C(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21 89335233 UYIBGGCMDOVCRF-INMHGKMJSA-N 444.767 4.737 0 40 IJAB CCCCOc1ccc(NC(=O)CSCC(=O)Nc2nc3ccccc3s2)cc1 95482033 CMOBVBXVRXXHSF-UHFFFAOYSA-N 429.567 4.786 0 40 IJAB Cc1cc(C(F)(F)F)n2nc(C(=O)N3[C@@H]4CC[C@@H]3CC(c3ccc(F)cc3)C4)cc2n1 100166480 KCSPVUDYSQKRMB-IAGOWNOFSA-N 432.421 4.746 0 40 IJAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 100394721 CLLXHDYYNOMGRD-MFRYECHYSA-N 442.298 4.567 0 40 IJAB O=C(O)[C@H]1C[C@H](Oc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 199452468 DGFDLAYDYAXDTJ-MHECFPHRSA-N 429.472 4.542 0 40 IJAB CN1CCC(Oc2ccc(NC(=O)[C@@H]3CCCN(Cc4ccccc4Cl)C3)cc2)CC1 222597734 RYTIYMOHYSVYKZ-HXUWFJFHSA-N 442.003 4.664 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 222901250 GNMKUPOBRHFYGW-JOCHJYFZSA-N 447.044 4.948 0 40 IJAB COc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1C(C)C 223154895 WHBQXXSBORTKNH-UHFFFAOYSA-N 430.570 4.554 0 40 IJAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223258186 SGSKHHLKXLWOHY-NVQXNPDNSA-N 444.575 4.620 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 223280298 APRMJKSPTKXINM-KRWDZBQOSA-N 434.552 4.532 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(Cl)cc2)c1 223945849 SZSIZZSMDJDPNY-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1)c1ccc(C)cc1 223986028 QWVZEGLMZAZJRQ-QHCPKHFHSA-N 438.549 4.686 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 224581930 BTZRAKINUBRDHG-OAQYLSRUSA-N 430.976 4.607 0 40 IJAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613177 HEYZNNRWVVNTCL-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 225454226 RQNLGLDAWVLISE-LEWJYISDSA-N 426.626 4.603 0 40 IJAB C[C@@H](NC(=S)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225957820 QYLNUTAMFQXNIK-GOSISDBHSA-N 444.608 4.645 0 40 IJAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cc3ccsc3)C2)n1 257240735 HUXUBWKNIPETLV-GOSISDBHSA-N 441.000 4.873 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257243343 IGNJTRMWMWKYCE-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB O=C(c1ccnc(-c2cncnc2)c1)N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2 257296411 RCSLTAKMDZIKMF-ZEQRLZLVSA-N 435.531 4.713 0 40 IJAB CCn1c(S/C(=C\c2ccc(C)cc2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408633755 OZAWUDQDLCZKIR-GRSHGNNSSA-N 425.510 4.508 0 40 IJAB CCCCOc1ccc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc1OC 408811661 KOCFGZTXPMZLEZ-UHFFFAOYSA-N 427.546 4.954 0 40 IJAB Cc1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 409243493 WWUHKMPYEXZKEF-FQEVSTJZSA-N 436.577 4.914 0 40 IJAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 916701 LDACUTKYQAUASE-ROUUACIJSA-N 438.597 4.912 0 40 IJAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)SC3 1308220 VZCJHGNPIRMTCF-UHFFFAOYSA-N 446.619 4.670 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)NC3CCCCC3)cc2c1 1327354 FZDQVTYGICOHGH-UHFFFAOYSA-N 433.552 4.890 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 2265106 YDQQXSJHUIPCIG-UHFFFAOYSA-N 433.537 4.583 0 40 IJAB Cc1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1C 2369755 ZMDYPSUZXWHNQQ-UHFFFAOYSA-N 427.533 4.764 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1 2646119 FDMMBYQEKXPLLD-OAQYLSRUSA-N 440.421 4.791 0 40 IJAB CC(=O)Nc1ccc2[nH]c(-c3ccc(-c4nc5cc(NC(C)=O)ccc5o4)cc3)nc2c1 2748166 YGEPCDIFDQPREG-UHFFFAOYSA-N 425.448 4.955 0 40 IJAB COc1cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CSC3)cc(OC)c1OC 3008346 MEKUPUBNBZMPAJ-UHFFFAOYSA-N 439.537 4.514 0 40 IJAB CCCCOc1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1 3115020 DSXWUPGJLPHTLX-PDGQHHTCSA-N 447.272 4.815 0 40 IJAB COc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)cc1 3240394 PJRPHFGGSDGZCS-UHFFFAOYSA-N 435.407 4.751 0 40 IJAB COc1ccc([C@@H]2NC(=O)c3cnn(-c4ccccc4)c3N2)cc1COc1ccccc1C 3642172 TVAXYSRKKORQJW-DEOSSOPVSA-N 440.503 4.622 0 40 IJAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1cccc([C@H](C)O)c1 8453378 GKJWYULRCHAYTN-QWRGUYRKSA-N 443.135 4.671 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CCCN1C(=O)c1cccs1 9125994 WOYUZSKBFUGYHG-OAHLLOKOSA-N 426.460 4.799 0 40 IJAB Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1 9169635 ADIGTDLSSQABCD-UHFFFAOYSA-N 444.597 4.735 0 40 IJAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4ncc(-c5ccc(F)cc5)o4)C3=O)ccc2c1 9376017 AJBQIEXTZACWDR-VWLOTQADSA-N 445.450 4.610 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ccc3ccccc3c2)CC1 9387689 UTUXHERTFVAJRU-UHFFFAOYSA-N 448.544 4.538 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CSC3)cc1OC 9390985 QKOIXLRCTVBGOL-JXMROGBWSA-N 435.549 4.905 0 40 IJAB O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1ccccc1 9391815 GEDTYCRQLRFZGU-UHFFFAOYSA-N 429.545 4.802 0 40 IJAB COc1ccc2nc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)sc2c1 9540854 KTJALHHINNMOHJ-UHFFFAOYSA-N 443.572 4.786 0 40 IJAB O=c1c2cc(Br)ccc2n(Cc2ccccc2Cl)c(=O)n1-c1ccccc1 9938693 CUDVFLDNFVOHDA-UHFFFAOYSA-N 441.712 4.617 0 40 IJAB CCN(CC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3C)c12 9969319 UCOPNGVEAYJTDU-UHFFFAOYSA-N 437.590 4.889 0 40 IJAB O=C(Nc1ccccc1C(=O)NCCCn1cnc2ccccc21)c1ccc(Cl)cc1 10037405 VAYNWOUKKRYFMG-UHFFFAOYSA-N 432.911 4.762 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3ccccc3Cl)ccc21 12180340 SYYGMLSDRNGILN-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc2c1C(=O)N(c1ccccc1)C2)CC3 12408644 SMVAOTOSPJHRKN-UHFFFAOYSA-N 437.499 4.535 0 40 IJAB biogenic O=C(Nc1ccccc1)C1CCN(C(=O)COc2ccccc2Cc2ccccc2)CC1 12685859 SJIYLRHIKWZBGI-UHFFFAOYSA-N 428.532 4.534 0 40 IJAB COc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 12911699 SHYFWBQTZADAED-QGZVFWFLSA-N 445.548 4.516 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(Sc3ccc4nnnn4n3)n2C2CCCCC2)cc1 13020520 ANYRPQAQQVBBRM-UHFFFAOYSA-N 434.573 4.732 0 40 IJAB Cc1ccc(SCC(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 13059151 SBLNTJOLPAZLPG-UHFFFAOYSA-N 434.489 4.671 0 40 IJAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(C)cc2Br)C(C)C)cc1 13108936 ALINVJTUNISNEE-IBGZPJMESA-N 433.346 4.549 0 40 IJAB O=C(c1cccs1)N1CCc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc21 13695002 UZULSGSWJKCUCG-UHFFFAOYSA-N 432.545 4.638 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)C2CC2)cc1 14189502 WRUQBIPRVQZBQX-UHFFFAOYSA-N 439.515 4.508 0 40 IJAB CCOc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 14397821 RUWFWNLVDSSYJZ-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB CSCC[C@H](NC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)c1nc2ccccc2[nH]1 16645694 QCAHORBEJDSAIE-IBGZPJMESA-N 448.548 4.941 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccsc1NC(=O)[C@H]1C2CCC(CC2)[C@H]1C(=O)O 17098231 VZFXWLCPZKYMQK-SEDVZULUSA-N 432.929 4.729 0 40 IJAB O=C(O)c1cc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)nc2c(Cl)cccc12 18243983 QMAKSQAMDMSAIZ-CALCHBBNSA-N 432.863 4.709 0 40 IJAB C[C@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 18247607 ZOEXBLRRPBBELF-FASAQXTFSA-N 442.309 4.594 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)Cc3cccc(F)c3)CC1)N2 19084170 OFNQZAWYXDAESL-RBUKOAKNSA-N 448.533 4.791 0 40 IJAB O=C(C1CCC1)N1CCC[C@H](c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)C1 19294067 MNMSAOMINUBQME-IBGZPJMESA-N 431.515 4.927 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(OC)c2)nc(C2CC2)n1 19592119 ZSWRQINBTKIHAX-JOCHJYFZSA-N 441.535 4.599 0 40 IJAB CCn1ncc(CN2CCC[C@H](c3nc(N(C)C)ncc3-c3cccc(Cl)c3)C2)c1C 19693958 OYFHRTBQGFPTHL-IBGZPJMESA-N 439.007 4.767 0 40 IJAB Cc1nc(C2CCN(Cc3ccccc3)CC2)nc2c1CCC(=O)N2CCc1ccccc1 19703792 DSENLKHHKFLGAE-UHFFFAOYSA-N 440.591 4.687 0 40 IJAB COCc1ccc(OC)c(CN2CC[C@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)c1 19704372 QBBVFPHABMHCRO-SFHVURJKSA-N 441.959 4.787 0 40 IJAB Cc1ccc(CC(=O)N2CC[C@@H](c3ccc4c(NCc5ccccc5)n[nH]c4n3)C2)cc1C 19705090 WLAVKYMAPILVQD-JOCHJYFZSA-N 439.563 4.745 0 40 IJAB COCc1ccc(C(=O)N2CC[C@]3(C)[C@H]2CCCCC(=O)N3Cc2ccc(F)cc2)cc1 19713714 ZGEUBLGDELMALA-ZEQKJWHPSA-N 438.543 4.548 0 40 IJAB CCn1c(SCc2nnc(-c3cccc(OC)c3)o2)nnc1-c1ccc(Cl)cc1 19928823 XIXNCMMONBMQNC-UHFFFAOYSA-N 427.917 4.969 0 40 IJAB CCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(c3ccccc3)CC2)cc1 22854553 UCRLCHRYJLJSQH-JOCHJYFZSA-N 447.608 4.533 0 40 IJAB Clc1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 25265917 AMZJSNZJGKGXCI-UHFFFAOYSA-N 443.016 4.710 0 40 IJAB O=C(c1cnc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25719679 AGDIFHQAJTUPNQ-UHFFFAOYSA-N 426.347 4.936 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N[C@H]1CCOc2ccccc21 27371589 GYFUBEUHTZMYKF-SFHVURJKSA-N 438.553 4.775 0 40 IJAB Cc1ccc(OCC(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)cc1C 28225021 BRCFUIQSGPTREW-UHFFFAOYSA-N 448.748 4.982 0 40 IJAB C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 32907902 BWPNKUHSLCOVFM-KRWDZBQOSA-N 432.480 4.584 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2ccc(Br)cc2)cc1 33077536 BWLBXGGQAVZHMG-UHFFFAOYSA-N 434.293 4.709 0 40 IJAB CCCn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12 35529162 BTJHRFFLAJEXBZ-UHFFFAOYSA-N 435.372 4.571 0 40 IJAB C[C@H](NC(=O)c1occc1CS(=O)(=O)c1ccccc1)c1cccc(C(F)(F)F)c1 36626632 QOHUBHLAJBWUSI-AWEZNQCLSA-N 437.439 4.763 0 40 IJAB O=C(CCn1ccnc1)Nc1cccc(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1 40157996 SVODULZRYIMCOW-QHCPKHFHSA-N 448.523 4.632 0 40 IJAB COc1ccc(NC(=O)c2ccc(Oc3nccnc3N3CCCCC3)cc2)cc1OC 49005990 WWHVOCPLPHBWLB-UHFFFAOYSA-N 434.496 4.529 0 40 IJAB COc1ccc(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)cc1OC(F)F 58085639 BNKDETIWZSARED-UHFFFAOYSA-N 437.446 4.625 0 40 IJAB Cc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)cc1C 59372506 FEVFWRKGBJNIBM-UHFFFAOYSA-N 430.614 4.830 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@@]2(CO3)Nc3cc(Cl)ccc3-n3cccc32)o1 72327354 UISWKEMSRQTRGJ-DEOSSOPVSA-N 437.927 4.748 0 40 IJAB COc1ccc(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c(OC)c1 72390212 VTBOTERQOSZLLX-HNNXBMFYSA-N 435.446 4.947 0 40 IJAB CCOC(=O)/C=C1\N[C@@]2(C)CCCC[C@H]2[C@@]12C=C(C)[C@@H](c1cc(C)ccc1OC)CC2=O 85408713 WQVSDWDDNOWAJV-IBPDECBESA-N 437.580 4.992 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 222500221 UZSANFSELQVUOP-PGRDOPGGSA-N 428.598 4.509 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 223139599 JZZNQPQJHKLYPF-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 223267493 LHGZJYADEZQTET-SANMLTNESA-N 444.575 4.752 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 223628580 OUZNWEBZGLSSID-NRFANRHFSA-N 430.976 4.613 0 40 IJAB CCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1 225049841 AJRUCKCLZMGLIC-UHFFFAOYSA-N 437.439 4.617 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 225159763 WISNYMDXSBDKQA-ROUUACIJSA-N 430.976 4.613 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 225160183 UITOZQGSWMSFFD-QUCCMNQESA-N 445.003 4.976 0 40 IJAB Cc1ccc(NC(=S)NCCSCc2ccccc2Cl)cc1N1CCCC1=O 225297448 KWPFFHZASJYWCO-UHFFFAOYSA-N 434.030 4.995 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225363339 QJOJTLZMFXYKPI-NRFANRHFSA-N 449.016 4.774 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 225382490 DITBRODAPUYJLC-PMACEKPBSA-N 442.625 4.569 0 40 IJAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3ccc(C)cc3C)c3ccccc32)cc1OC 226819973 MCCCNPVIXOHGMO-UHFFFAOYSA-N 443.503 4.798 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3cnccc3c1)C2 257208576 BMTACYJTGIWBQA-DQEYMECFSA-N 441.575 4.756 0 40 IJAB Cn1cc(-c2cc(C(=O)N3CCC[C@H](Cc4cccc5cccnc45)CC3)ccn2)cn1 257300525 RUPOSSSTTLHMSI-IBGZPJMESA-N 425.536 4.515 0 40 IJAB O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(F)cc2)CN1 257306104 SSXOTKPZAUZYDP-XMMPIXPASA-N 448.582 4.940 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)CCc3ccccc3)c2)cc1 260512186 VKZURMMKZSYINK-HXUWFJFHSA-N 436.577 4.571 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 260565754 TYAQXTJJGGNKJM-HXUWFJFHSA-N 436.577 4.697 0 40 IJAB CCc1ccc(N([C@H](C)C(=O)N[C@@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260945408 UXBWFNDMSOVCOW-KOSHJBKYSA-N 442.625 4.550 0 40 IJAB CC1=CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408685092 OOYRXPYVCNUJHN-AEFFLSMTSA-N 443.330 4.892 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)NCCC(c3ccccc3)c3ccccc3)CC2=O)cc1C 408706973 GCODURZVWRFIQU-XMMPIXPASA-N 426.560 4.995 0 40 IJAB Cc1cccc(NC(=O)COc2c(Br)cc(C=O)cc2Br)c1C 409266435 WUDICDLXIDRMDU-UHFFFAOYSA-N 441.119 4.658 0 40 IJAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409330019 JAAMTUSITPOPSA-WQRHYEAKSA-N 430.913 4.802 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1 409370467 RJOFZNMOYXMEGJ-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB COc1ccc(-c2nc(NC(=O)c3ccc(OC)c(-c4ccnn4C)c3)sc2C)cc1 507038461 LAXNDTXRJNZYEI-UHFFFAOYSA-N 434.521 4.789 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCC(c4c[nH]c5ccc(F)cc45)CC3)C2)cc1 561717606 KHGHUIHCKFNLND-OAQYLSRUSA-N 447.554 4.874 0 40 IJAB CCn1ncc2c(C(=O)N[C@@H](C)[C@H]3OCCc4sccc43)cc(-c3ccccc3)nc21 561838041 PASDQSYINMQLSN-OYHNWAKOSA-N 432.549 4.612 0 40 IJAB CC(=O)N1C[C@@H]2CCC[C@@H](NC(=O)Cc3c(C)nc4ccccc4c3-c3ccccc3)[C@H]2C1 574118968 VCAANWHXSNROQH-PMWMKWCKSA-N 441.575 4.516 0 40 IJAB COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(-c2nc3cccnc3s2)cc1 585151800 LWTNHQAOHNXXGW-UHFFFAOYSA-N 425.535 4.785 0 40 IJAB O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccc(F)cc1)CCOCCO2 643583172 UTKHPMQRUORZEL-UHFFFAOYSA-N 435.495 4.526 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccc(F)cc3)cc2c1 874549 BRTZJFXLEWQUGB-UHFFFAOYSA-N 437.496 4.668 0 40 IJAB CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n12 877170 OGIWBKQAPCQYBZ-UHFFFAOYSA-N 437.594 4.819 0 40 IJAB COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c1C 1017572 UZFTWKZDFZJEEL-JTQLQIEISA-N 429.567 4.523 0 40 IJAB Cc1ccccc1[C@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1 1332175 UYFBRWHDEWCAJS-XMMPIXPASA-N 440.478 4.951 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCCCC(=O)O)c(C)c3cc2c1-c1ccccc1 2122372 TZLSQGJULIQFFW-UHFFFAOYSA-N 447.487 4.655 0 40 IJAB biogenic CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCC(=O)N(CC)CC)cc12 2648423 IULVRUPWSRWLRR-UHFFFAOYSA-N 436.552 4.616 0 40 IJAB O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)c1ccccc1F 3332680 JSEMTCDJSMNAAJ-SXGWCWSVSA-N 439.295 4.599 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)c2cc(OC)ccc2OC)s1 3376205 GCABVCHSIALKSY-UHFFFAOYSA-N 431.539 4.673 0 40 IJAB CC(C)NC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 4177776 IAENZIJVNOMJIH-SCZZXKLOSA-N 437.285 4.506 0 40 IJAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1cc(=O)c2ccccc2o1 8612251 FFYPRFCNTBFEBM-UHFFFAOYSA-N 448.500 4.509 0 40 IJAB O=C(CN1CCC[C@@H]1c1cccs1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8704181 QSZKAJJYJIHVLR-LJQANCHMSA-N 449.532 4.505 0 40 IJAB CCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccccc1C(F)(F)F 8748642 FOIUKCZAVWELJE-HNNXBMFYSA-N 447.434 4.538 0 40 IJAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1 8928035 DOFXCIBTYRSKNS-UVIRAJKCSA-N 449.532 4.767 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(F)c1 9127283 KIRFVZFAVVLXSN-AWEZNQCLSA-N 447.967 4.722 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239300 FURFTSOHTLCKDX-ROUUACIJSA-N 447.486 4.566 0 40 IJAB Cc1cc2cc(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c(=O)[nH]c2cc1C 9428138 XYAQBUOLRMRWQP-UHFFFAOYSA-N 435.911 4.734 0 40 IJAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)coc2c1 9430881 CXSRPIQKPCICHC-UHFFFAOYSA-N 440.565 4.796 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)NCCc4ccc(Cl)cc4)c(=O)c23)s1 9478191 QIAHSJXNDPTVFD-UHFFFAOYSA-N 443.981 4.507 0 40 IJAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N3CCCCCC3)ccc2c1=O 9486422 YWAOKTIRQWWASF-UHFFFAOYSA-N 437.492 4.765 0 40 IJAB CCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1ccco1 9491975 GQPOXUGWNACQRB-UHFFFAOYSA-N 429.502 4.551 0 40 IJAB COc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(Br)cc2)cc1 9599277 GOZPVIMYBSRICN-UHFFFAOYSA-N 446.370 4.767 0 40 IJAB Cc1ccc(Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc4c(cc32)OCO4)cc1 9610754 OWAOGRVQXYTNIP-UHFFFAOYSA-N 431.875 4.971 0 40 IJAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1 9631789 VMVDKRVWGJGXBO-UHFFFAOYSA-N 447.535 4.896 0 40 IJAB CN1CCN(c2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)cc2)CC1 9671455 RWMGOYLRORIFDT-UHFFFAOYSA-N 437.547 4.543 0 40 IJAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cncc(Br)c1 9691308 BFCREJQSOOLNSR-UHFFFAOYSA-N 441.306 4.830 0 40 IJAB COc1ccc(C[C@@H](NC(=O)c2ccc(Br)o2)c2ccc(OC)cc2)cc1 9703925 FJKPLZJHJGDQOT-GOSISDBHSA-N 430.298 4.773 0 40 IJAB O=C(CCC(=O)N(c1ccccc1)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 9805950 BZJOALAVKWIEGB-UHFFFAOYSA-N 431.511 4.619 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1nc(-c2ccccc2)cs1 9885098 BUEVYXBFNVMQDV-UHFFFAOYSA-N 434.550 4.529 0 40 IJAB Cc1cccc(N2C(=O)[C@H](CC(=O)Nc3cccc(F)c3)N(Cc3ccc(F)cc3)C2=O)c1 9934243 HMPGCPWXYLNTLI-QFIPXVFZSA-N 449.457 4.639 0 40 IJAB COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1Cl 10332734 PSEFOLZDLARJSB-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](C(=O)O)C4=CCC=CC4)c(C)c3cc2c1C 11865627 KPJXLYOFYGEBKZ-QFIPXVFZSA-N 449.503 4.551 0 40 IJAB CCOc1ccc2oc(C(=O)Nc3nc(-c4ccc(CNC(C)=O)o4)cs3)c(C)c2c1 12050957 JUDQAKJPOPXJCL-UHFFFAOYSA-N 439.493 4.745 0 40 IJAB O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1 12491696 ZJBZFXZXTODAAI-UHFFFAOYSA-N 433.464 4.865 0 40 IJAB COc1cccc([C@@H](CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)N2CCCC2)c1 12845830 CXPPBZJVKWOMGP-JOCHJYFZSA-N 439.556 4.609 0 40 IJAB CCOc1cc2c(cc1NC(=O)c1cc(C)nc3c1cnn3Cc1cccs1)O[C@@H](C)C2 12863742 MTLXJHVRULMVBL-HNNXBMFYSA-N 448.548 4.824 0 40 IJAB Cc1ccsc1[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1cccc(C)c1C 12868964 JEMNNGBWARYDRF-SFHVURJKSA-N 442.610 4.828 0 40 IJAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12931247 SYADUKDZDMSAJZ-KRWDZBQOSA-N 448.013 4.637 0 40 IJAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(C)cc3Br)n2)cc1 13128708 QAIOTVCXYFIAOC-UHFFFAOYSA-N 431.359 4.836 0 40 IJAB COc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)CC2 13576469 JOKROAQISFSOKN-NSHDSACASA-N 449.878 4.684 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCC)cc3)cc2)cc1 14012167 LMWASAZPIDEJCQ-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)c1C 15661345 QPBCHRFAQYXDMJ-SANMLTNESA-N 440.543 4.720 0 40 IJAB O[C@@H]1C[C@@H](c2nc(Cc3ccc(F)cc3Cl)no2)N(Cc2cc3ccccc3o2)C1 15675144 HYOQIVTUDHUYRY-APWZRJJASA-N 427.863 4.507 0 40 IJAB biogenic,in-vitro COc1ccc([C@H]2N=C(O)c3c(sc4c3CCN(C(C)C)C4)N2)cc1Br 15946346 SZITYLYJNWNTNF-KRWDZBQOSA-N 436.375 4.715 0 40 IJAB O=c1c2sccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1-c1ccccc1 16842953 PRUJAMDLOBGFSJ-UHFFFAOYSA-N 436.493 4.929 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1cc(C2CCN(C(=O)c3ccccc3F)CC2)no1 19455818 ZUFWYSCWNVUTHC-GOSISDBHSA-N 449.526 4.585 0 40 IJAB CCOc1ccccc1C(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1ccncc1C 19520086 BYGNXLZHOGQHLA-QFIPXVFZSA-N 445.567 4.679 0 40 IJAB COc1ccc(C(=O)N[C@H](Cn2cccn2)C(C)(C)C)cc1COc1ccc(Cl)cc1 19635092 SOSDGFWYBYQSDW-JOCHJYFZSA-N 441.959 4.969 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)c2ccccc2)nc2c1CCCN2Cc1ccccn1 19706794 FSVWYEBDNDPYGH-HSZRJFAPSA-N 427.552 4.500 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 20112088 BPFZFOSSQNJBCH-RDGATRHJSA-N 432.545 4.861 0 40 IJAB Cc1nc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n(C[C@H]2CCCO2)c1C 22092464 NSMKPOFWTGUTQV-CRAIPNDOSA-N 431.627 4.689 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1ccc(Cl)c(N2CCCC2=O)c1 22192256 MHLOIIKTPWOYDQ-UHFFFAOYSA-N 439.924 4.778 0 40 IJAB CCOc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2CC)cc1 23119011 DSSHDZJREBOHHD-UHFFFAOYSA-N 448.548 4.541 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)c1 23127039 SSHZZEFYESOFAM-UHFFFAOYSA-N 449.557 4.595 0 40 IJAB COc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2SCc2csc(C)n2)cc1 24752713 XQQSAGWGMONOLS-AWEZNQCLSA-N 442.562 4.936 0 40 IJAB Cc1cccc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C 24755558 MLORNZGWURWJLE-UHFFFAOYSA-N 440.897 4.521 0 40 IJAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 28956772 NJLNJLSMDDJSKY-UHFFFAOYSA-N 431.433 4.659 0 40 IJAB CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)cc1 31903470 SFUBBJNJHWJHEO-NRFANRHFSA-N 444.579 4.522 0 40 IJAB Cc1c(C(=O)NCCCN2CCN(c3ccccc3)CC2)oc2c1ccc1ccccc12 32831042 VMNJBJONBHYJJL-UHFFFAOYSA-N 427.548 4.837 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc2C)cc1 32926277 SNWKJLXLIJWBIG-UHFFFAOYSA-N 425.510 4.839 0 40 IJAB O=C(CSc1ncnc2c1[nH]c1ccc(F)cc12)Nc1ccc(Br)cc1 33172710 ZMLJPUIHBAESCE-UHFFFAOYSA-N 431.290 4.744 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 39755564 MJQBUEZCCPGGIZ-UHFFFAOYSA-N 443.950 4.566 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 40099029 MOEURIVQRFKTCR-HXUWFJFHSA-N 449.473 4.920 0 40 IJAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1cccc(Cl)c1F 40140877 UUWKMXOKMYZWBU-UHFFFAOYSA-N 426.801 4.877 0 40 IJAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccc2c(c1)OCCCO2 41105511 IGRGWHAKEDRSAJ-UHFFFAOYSA-N 440.879 4.748 0 40 IJAB C[C@@H]1CCCN(CCCCNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)C1 58966074 OLIFPRNXNHWXCT-OAHLLOKOSA-N 442.913 4.786 0 40 IJAB Cc1cc(-c2cncnc2)cc([C@@H]2CCCN(C(=O)c3ccc4nc(C)sc4c3)C2)n1 72353689 PGSIYTOKKRGZNY-GOSISDBHSA-N 429.549 4.785 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)C1CCCC1 72370724 QTAJERQUJNVXAG-LJQANCHMSA-N 442.625 4.781 0 40 IJAB C[C@H](CCN1CCC([C@@H](NC(=O)c2ccccn2)c2nccs2)CC1)c1ccccc1 72394629 VENJJJQIGZJTKF-AUSIDOKSSA-N 434.609 4.915 0 40 IJAB CC(C)COc1ccc(CCC(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)nc2)cc1 79488017 JEXAOYPWBNECTI-UHFFFAOYSA-N 433.508 4.579 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1F 98211385 WCTOHFWFZAYMSF-UHFFFAOYSA-N 440.862 4.953 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCC[C@H]3C(=O)Nc4ccccc43)cccc2c1=O 102489903 HPJRDLWSESFKSS-LJQANCHMSA-N 438.483 4.624 0 40 IJAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@@H](c4cccc(OC)c4OC)C3=C(O)C2)cc1 102738883 GKMTWSNGBRALMJ-QKKBWIMNSA-N 448.479 4.724 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccccc1F)S(C)(=O)=O 220586620 LKCGMZXEIOYLKE-NRFANRHFSA-N 442.512 4.801 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2Cl)cc1)c1ccccc1F 222387317 RXZSCILSBSIYIC-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1c1ccc2c(c1)OCO2 224022362 FHXDEDMUXUJRJS-DNQXCXABSA-N 440.528 4.778 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 224339125 GHESGLPONRHTCD-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB CCOC(=O)N1CCN(C(=O)c2ccc(OCC)c(CSc3ccc(C)cc3)c2)CC1 224666793 BTWWGFFHYSXNQM-UHFFFAOYSA-N 442.581 4.600 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 225382326 WWISZGUQXPIZFC-UXHICEINSA-N 442.625 4.569 0 40 IJAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)c(C)c1 225554126 LLPNTQMWSWPRLI-DENIHFKCSA-N 449.016 4.625 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 225620652 AOUWHQVCSWMIRA-IBGZPJMESA-N 433.570 4.716 0 40 IJAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225717193 WZXJQVWPCUICAD-KRWDZBQOSA-N 446.594 4.533 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 225751695 GBMZTPRDVOSTPV-CVDCTZTESA-N 442.625 4.900 0 40 IJAB CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NC3CCCCCC3)n2)CC1 226010230 ZUPJOYIPWMQLIQ-UHFFFAOYSA-N 444.693 4.958 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@@H]2CCCN(C(=O)[C@H]3CC(=O)Nc4ccccc43)C2)n1 257306234 STJWIMAKOUQDPQ-OFNKIYASSA-N 425.532 4.889 0 40 IJAB C[C@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCCC[C@H]2C)n1)c1ccccc1 260723377 YAZDGPVEDPXQPP-MOPGFXCFSA-N 438.645 4.893 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCCCC1 408587503 DCVCFJCUCLHMPQ-UHFFFAOYSA-N 427.448 4.524 0 40 IJAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)C(=O)c1ccc(Cl)cc1 408662256 XNXMZEOZOKUXMH-YPMHNXCESA-N 440.710 4.814 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1 408679557 NVBAGBDXEUVHDK-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1Cl 408827450 JTMSSAJSRQLSIK-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB CCOC(=O)C1=C(C)N=C2SC=C(c3ccccc3)N2[C@H]1c1ccc(OC)cc1OC 408991233 PWKHBCNZJKILFW-QFIPXVFZSA-N 436.533 4.999 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2c(OC(C)C)ccc3ccccc23)C1=O 409216972 MSVKBKBTDFDROF-RGVLZGJSSA-N 427.522 4.863 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 409393057 VDKKBLQOUPKRTB-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB COc1ccccc1-c1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CCO)cc1 585261195 CEZYIXYZICXDCS-VRFUHRJBSA-N 449.591 4.743 0 40 IJAB Cc1cc(Nc2nc(C)cs2)nc([C@@H]2CCCCN2C(=O)/C=C/c2csc(C)n2)n1 585290750 DRALTSGWBKUVFQ-OZSKJFCKSA-N 440.598 4.825 0 40 IJAB CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)[C@@H](c2ccccc2)C1 1184837778 VVXOWVSHHGMYMP-HSZRJFAPSA-N 442.968 4.810 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1Cl 670659 BLJFYITXVKFKSH-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1 674851 OUULOMTZXUBWJE-VQTJNVASSA-N 444.457 4.824 0 40 IJAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 738597 MPFWVVVQQDUMSN-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 812009 YCCFECQUENNSIF-UHFFFAOYSA-N 439.968 4.925 0 40 IJAB COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2)cc1OC 843556 ODDXTSDEFAPTLN-RPBOFIJWSA-N 438.487 4.508 0 40 IJAB COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O 1224279 BLXVHZDJQQQXKX-UHFFFAOYSA-N 444.560 4.639 0 40 IJAB Cc1cccc(C)c1NC(=O)COc1ccccc1OCC(=O)Nc1c(C)cccc1C 1435459 CEVYNUHTHBHNMB-UHFFFAOYSA-N 432.520 4.955 0 40 IJAB COc1ccc(-c2c(NC(=O)c3cccs3)n(-c3ccc(C)cc3)nc(C)c2=O)cc1 2223201 WLHJKSPJCMWHKL-UHFFFAOYSA-N 431.517 4.839 0 40 IJAB Nn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(Cl)c1 2403651 XBXMTDKZZYUJDI-UHFFFAOYSA-N 435.940 4.710 0 40 IJAB CCc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(=O)c3ccccc3)ccc12 2632482 GCTQOLPGSAEYSD-UHFFFAOYSA-N 427.456 4.604 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3cccc(F)c3)c3cc4c(cc3c2=O)OCCO4)cc1 2690539 MCWQHMIHJVAOKX-UHFFFAOYSA-N 443.474 4.754 0 40 IJAB O=C(COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O)Nc1ccc(F)cc1 2716459 UFOVMCQGBOLZEG-UHFFFAOYSA-N 438.886 4.695 0 40 IJAB CCOC(=O)[C@@](O)(c1ccc(N(CC)C(=O)Nc2ccc(Cl)cc2)cc1)C(F)(F)F 4015598 BADLSTJEMOKFDI-IBGZPJMESA-N 444.837 4.711 0 40 IJAB Cc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)N2CCCCCC2)cc1 8400118 GMQXZMLUWQSYEB-LTGZKZEYSA-N 441.369 4.931 0 40 IJAB Cc1ccc(F)cc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 8609132 WSYNJFLWYLKFDN-UHFFFAOYSA-N 439.849 4.942 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2OC)sc(C(=O)OC)c1C 8832411 CWUNYBWRSYHNJG-UHFFFAOYSA-N 446.308 4.588 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)sc2c1 9096081 CPOJFTPNIOOFGS-UHFFFAOYSA-N 431.930 4.515 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239294 ZKFRGWGNDACESA-ZWKOTPCHSA-N 447.486 4.566 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)cc1OC 9280828 NDPCFMOMXJCDSX-OAQYLSRUSA-N 448.862 4.608 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cccc(Cl)c1)S2 9294973 FUQOUMUBGSTDII-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB CCCn1c(C)cc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)c1C 9390551 YUPSQHPCLXRWKH-UHFFFAOYSA-N 435.553 4.760 0 40 IJAB CC(C)N(Cc1ccccc1)C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 9481639 HDUPSDIMQMWJOG-UHFFFAOYSA-N 442.894 4.931 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 9488347 NSYXIESNQJRSGX-UHFFFAOYSA-N 445.441 4.740 0 40 IJAB C[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 9540347 KXBWKHJQOUNDAT-PRGMJXOMSA-N 432.564 4.568 0 40 IJAB Cc1ccc(-c2csc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)n2)o1 9584303 GXXDDACAMPIKBL-UHFFFAOYSA-N 442.500 4.722 0 40 IJAB Cc1ccc2nc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)sc2c1 9593550 GKYBUCBRXDGBNH-UHFFFAOYSA-N 441.607 4.914 0 40 IJAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccccc1Oc1ccccc1 9605784 DDIKXPZBPNIPIE-UHFFFAOYSA-N 432.520 4.823 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccco4)o3)[C@@H](c3ccco3)C2)cc1 9792983 RRRHEBHXGKLNPI-QGZVFWFLSA-N 434.477 4.701 0 40 IJAB Cn1cnnc1Sc1ccccc1NC(=O)COc1ccc2oc3c(c2c1)CCCC3 9913389 QXGRPCUOQIJTFP-UHFFFAOYSA-N 434.521 4.609 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2cccs2)c2ccccc21)c1ccc(Br)s1 9926008 QADULBYYUREJRP-LJQANCHMSA-N 448.363 4.580 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(OC)c1 9996016 IUUGKXNZRRQBJH-OAQYLSRUSA-N 434.492 4.835 0 40 IJAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 10253135 CRTIUEDLASQAOK-UHFFFAOYSA-N 440.590 4.664 0 40 IJAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1cccc(Br)c1 10499903 AADJNZVIMSVXMA-UHFFFAOYSA-N 444.354 4.662 0 40 IJAB C=C1c2ccccc2C(=O)N1CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 11806256 PKLWPCCRWVCNID-UHFFFAOYSA-N 429.442 4.761 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccnc1)c1cccc(Br)c1 11999053 BIRZLGALOMBZHU-UHFFFAOYSA-N 436.309 4.689 0 40 IJAB CC(C)(C)C(=O)NCCCC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 12920820 LGBQCDXIKNZRDH-UHFFFAOYSA-N 428.385 4.922 0 40 IJAB COc1ccc([C@H](NC(=O)CSc2ccc3c(c2)OCCCO3)c2ccccc2)cc1 12983928 AFACSCWACADOJX-RUZDIDTESA-N 435.545 4.854 0 40 IJAB CCCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccco1 13505918 RDRSCJNHKIFOMA-QHCPKHFHSA-N 440.565 4.579 0 40 IJAB Fc1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCN(Cc4ccccn4)C3)n2)c1 19401531 ITCZWEIFDNOSRL-LJQANCHMSA-N 426.499 4.806 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1Cl 19630751 FQIRDBBCYFKJSP-UHFFFAOYSA-N 439.903 4.648 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(CCCc2ccccc2)CC1 19700491 XXYIXRUTOCRMFQ-UHFFFAOYSA-N 427.592 4.752 0 40 IJAB CCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(=O)[C@H](N)[C@@H](C)CC 19702899 RRRLTDPGJYSFPY-YEJXKQKISA-N 428.554 4.846 0 40 IJAB biogenic COc1ccc(NC(=O)c2cnc(C3CCN(Cc4ccccc4C)CC3)nc2C)cc1 19763843 AQRNZBHSPMWQOI-UHFFFAOYSA-N 430.552 4.734 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 20112702 IPVUFOBFPGOFEM-UHFFFAOYSA-N 433.382 4.510 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccccc3Cl)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449498 KYLNMTHRQUDKGC-AWEZNQCLSA-N 444.915 4.871 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nnc1-c1cccnc1 21737145 VLDMGPQTQANIPE-ZHALLVOQSA-N 435.597 4.623 0 40 IJAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)c(C)c1 22362009 JBRXQPPDTBEQOM-SFHVURJKSA-N 443.396 4.644 0 40 IJAB O=C(Nc1cccc(OCC(=O)N(Cc2cccs2)Cc2cccs2)c1)C1CC1 24470142 UITJFKQYRCSYDB-UHFFFAOYSA-N 426.563 4.766 0 40 IJAB Cc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)cc1 27663286 MVSMTUZFSQFDGV-VWLOTQADSA-N 439.471 4.565 0 40 IJAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(C)c2c1 28228412 ZCXYIYTWFBQDQD-UHFFFAOYSA-N 441.534 4.868 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3ccccc3OC[C@H]3CCCO3)n2)c(OC)c1 32492347 DZNHKPCHROQAJO-MRXNPFEDSA-N 440.521 4.637 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)cc1 36394099 YVWSTHBMHDNLIN-VWLOTQADSA-N 433.529 4.811 0 40 IJAB Cc1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c2c(C)nn(-c3ccc(F)cc3)c2n1 36616534 WNKPFZZJSPMWPH-UHFFFAOYSA-N 440.482 4.674 0 40 IJAB Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4cn(C)nc4C)nc32)c1C 36617312 UHFLZMOVPGFXOA-UHFFFAOYSA-N 427.480 4.707 0 40 IJAB CC1CCN(c2nccnc2Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1 49006032 XKNPIQKOPACGIB-UHFFFAOYSA-N 428.536 4.704 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)sc2c1 57335547 LJVUPOFMCUYUDE-UHFFFAOYSA-N 448.342 4.813 0 40 IJAB Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N(Cc2cccnc2)C[C@@H]2CCCO2)cc1 57614216 ASKNATCSARYNTB-DQEYMECFSA-N 446.599 4.652 0 40 IJAB CC(=O)Nc1cccc2c1CCCN2[C@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 58218993 MGDBPVLQYHRRMJ-ZIAGYGMSSA-N 434.367 4.970 0 40 IJAB Cc1cccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccccc2Br)c1 59502346 PTHDSYUNPPKPBN-UHFFFAOYSA-N 449.304 4.658 0 40 IJAB O=C(NC[C@@H]1COc2ccccc2C1)c1cccnc1Oc1cccc(Br)c1 60605136 QGYIXNOXBATNOF-OAHLLOKOSA-N 439.309 4.618 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc3cc[nH]c3c1)C(=O)OC2 62001548 PXZRTVWTFKOITA-LNKIKWGQSA-N 434.492 4.769 0 40 IJAB biogenic O=C(COc1ccc(F)cc1)N1CCC[C@@H](c2nccnc2-c2cccc(Cl)c2)C1 72359125 FMXVNTYUTKPIKK-QGZVFWFLSA-N 425.891 4.721 0 40 IJAB Cc1cccc(C2(CNc3cc(CCn4ncc5ccccc54)nc(C)n3)CCOCC2)c1 72373285 OKVKNHKVGKXWIM-UHFFFAOYSA-N 441.579 4.846 0 40 IJAB NC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCCCCCCCC2 102164394 BVGGTJJWFYUXAB-LNMJFAINSA-N 446.613 4.752 0 40 IJAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1c4c(ccc5ccccc45)[C@@H]3[C@H]3C=C[C@@H]31)C2 104294018 BBDWXPQPWRNZJE-YXKIBPDMSA-N 439.559 4.660 0 40 IJAB COC(=O)c1c(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)sc2c1CCCC2 216447879 IJGATRXYZMCRNL-LBPRGKRZSA-N 435.567 4.550 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 222704678 YDFMCSAWGGGGOO-FQEVSTJZSA-N 437.367 4.704 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 222943750 NGMVKOKSLSONFF-HSZRJFAPSA-N 426.626 4.603 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccncc1 223334126 OCRABVIAZRGHFI-DNQXCXABSA-N 443.576 4.709 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccc(OC(C)C)cc2)c1 223941398 JMYDVILQIBKAAE-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB CC[C@@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 224308478 JAGDWKPLKNPLTK-NRFANRHFSA-N 442.968 4.775 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 224663295 OWABBTMYTQBBKC-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 225168918 GMCHDCNSDOTSJK-RTBURBONSA-N 430.976 4.668 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)cc1OC 225265407 SGCDXYVOPSEISU-UHFFFAOYSA-N 435.911 4.873 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 225371823 NUDFGWSCCDZPEZ-PMACEKPBSA-N 442.625 4.651 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1 225390150 KYUGLOPGIVVHGC-NRFANRHFSA-N 449.016 4.774 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)COc4ccccc4Cl)C3)o2)c1 257254008 KBFJNBRGWDKPDI-SFHVURJKSA-N 440.927 4.712 0 40 IJAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)COc4ccccc4Cl)C3)o2)cc1 257257492 KPVYSHFDHVHFQR-GOSISDBHSA-N 440.927 4.712 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1cccc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260945403 UWOXISUTLVGIIZ-ZEQRLZLVSA-N 442.625 4.686 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 408619920 OLUFCEFENNLSHC-UHFFFAOYSA-N 438.549 4.692 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 408664671 SWRBWIJBDNZAMM-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(C)cc3)n2)c1 408698059 NEEIKGQGLMYKRL-UHFFFAOYSA-N 428.492 4.821 0 40 IJAB CCNC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 408777561 CAWURZQEWOZODD-UHFFFAOYSA-N 442.968 4.794 0 40 IJAB O=C(NC[C@H](NCc1ccccc1)c1ccco1)c1cc(C2CC2)nn1-c1ccccc1 553212594 OTHPDZSXOIBOKR-QHCPKHFHSA-N 426.520 4.604 0 40 IJAB CC(C)CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1cccc(Cl)c1)O2 585267144 KDVAAZXQOVDYAF-DEOSSOPVSA-N 429.944 4.849 0 40 IJAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)N1CC[C@]2(C1)C(=O)Nc1ccccc12 681783013 COXVUTJTOTYDEP-JBIYDLJXSA-N 449.554 4.589 0 40 IJAB Cn1ccc2cc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)ccc21 1076000438 QZNRDYYNIHCZII-OAQYLSRUSA-N 446.551 4.745 0 40 IJAB biogenic CCCC(=O)N1CSC[C@@H]1C(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2 1264326387 IUIHZAJSKKXPRK-CQSZACIVSA-N 448.635 4.560 0 40 IJAB COc1ccccc1CN1CC[C@H]2CC(=O)Nc3cc(C(F)(F)F)ccc3OCC[C@H]2C1 1534646765 UGQLNOPEXZTNLY-IRXDYDNUSA-N 448.485 4.963 0 40 IJAB CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1 1628806987 XAFQKGQRVYFUEJ-UHFFFAOYSA-N 426.520 4.692 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCC(=O)NCc1ccccc1 898634 HIOJHUXKTVUPFY-UHFFFAOYSA-N 436.533 4.627 0 40 IJAB COc1cc(C(=O)Nc2cc(NC(=O)c3cccs3)ccc2C)cc(OC)c1OC 1330002 AUCOQMWZUZZGLJ-UHFFFAOYSA-N 426.494 4.587 0 40 IJAB CCOC(=O)c1sc2nc(C)nc(SCC(=O)N3c4ccccc4C[C@@H]3C)c2c1C 3289217 ITCRHEOEVQDYBG-LBPRGKRZSA-N 441.578 4.555 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(CNc2cccc(Cl)c2)n1C 8435642 WNJQCOQZYGAYHF-OAHLLOKOSA-N 429.977 4.817 0 40 IJAB Cc1cc2cc(CN(Cc3cccs3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C 8686635 LGWJEWXKHZCKPV-UHFFFAOYSA-N 437.590 4.876 0 40 IJAB aggregator CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2 8961058 LNBDFBQLDFXQLF-UHFFFAOYSA-N 438.505 4.577 0 40 IJAB O=C(c1ccc(F)cc1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 8994448 GCEBOPBFGSEWKU-LJQANCHMSA-N 447.915 4.569 0 40 IJAB Ic1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1 9076149 UYWTUIQKZZRAIK-UHFFFAOYSA-N 438.228 4.833 0 40 IJAB COc1ccc(-c2noc(CSc3nnc(C4CC4)n3-c3ccccc3)n2)c(OC)c1 9209280 UTRMYDYUNATCTM-UHFFFAOYSA-N 435.509 4.504 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12 9506969 FQMLWVPMDOJKBZ-UHFFFAOYSA-N 443.532 4.726 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)cc(-c3ccccc3)nc21 9530872 PISOVWBWVCBKMP-OAHLLOKOSA-N 441.491 4.651 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)NCCC(c1ccccc1)c1ccccc1 9645206 FLWRBAITKAYNLC-UHFFFAOYSA-N 430.573 4.854 0 40 IJAB Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(F)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 9679117 MJTZAJJWMYRBFU-HSZRJFAPSA-N 427.435 4.972 0 40 IJAB Nc1nc(CSc2nnc(-c3ccco3)n2C2CCCCC2)nc(Nc2ccccc2)n1 9788849 VACMIYCLYKQYQP-UHFFFAOYSA-N 448.556 4.846 0 40 IJAB Cc1cccc(-c2nc(CC(=O)Nc3cccc(Cl)c3N3CCOCC3)cs2)c1 9906997 XOOHGIOSMPHKCG-UHFFFAOYSA-N 427.957 4.790 0 40 IJAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(-c2ccccc2)nc1-c1cccs1 10277587 MJOIIWUJTJGDPH-UHFFFAOYSA-N 442.544 4.658 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSC3CCCCC3)c2)cc1 10336236 QMUINQYCADQMTD-UHFFFAOYSA-N 432.611 4.592 0 40 IJAB Cc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1cccnc1)n1nnnc1N2 10337061 NXBCOIGMGUAOHU-FCHUYYIVSA-N 428.883 4.590 0 40 IJAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc4cccc(OC)c4o3)cs2)c1 10748841 LDIKQZOZFJBOEI-UHFFFAOYSA-N 442.518 4.611 0 40 IJAB CC(C)[C@@H](NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)c1cccs1 12600447 NIJPNFVRPGIDEX-LJQANCHMSA-N 449.414 4.876 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](N[C@H](C)c1ccc(-n2cncn2)cc1)c1ccccc1 12750452 MZCHJNXYJNUAFQ-CLOONOSVSA-N 441.535 4.697 0 40 IJAB CSc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 12854052 CTNFTCPZZGMGFM-UHFFFAOYSA-N 432.611 4.545 0 40 IJAB CN1CCN(/N=C2\CC[C@]3(C)[C@H]4CC[C@]5(C)C(C6=CC(=O)OC6)=CC=C5[C@@H]4CC[C@@H]3C2)CC1 12859696 ODDWMTINKZQETM-MQOOMAKWSA-N 449.639 4.572 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2sccc2C)c1 12868457 OEXLCYONARBQDX-QGZVFWFLSA-N 428.583 4.519 0 40 IJAB CCCCc1noc([C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2CCCOC)n1 12887104 YEHBYMOWQLNFHQ-CYBMUJFWSA-N 436.965 4.665 0 40 IJAB CCc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2Cc2ccccc2)s1 13149572 FXBNLPWIGFGBMA-UHFFFAOYSA-N 426.611 4.521 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1cc(C)cc(C)c1 13513275 NUNVVNROERNFGM-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc([C@H](CNC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)N2CCCC2)cc1 14122027 FHUKXTACTREGOS-SIBVEZHUSA-N 432.564 4.914 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1C 14126322 VJVZRFQKZHARFM-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB O=C(/C=C/c1ccco1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 17099766 OHFXZUQSOKPABK-PKNBQFBNSA-N 435.911 4.547 0 40 IJAB COc1ccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1OC 19450324 QIFCIERIWVPEMN-UHFFFAOYSA-N 447.583 4.756 0 40 IJAB CCOc1cc(CN2CC[C@@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)ccc1OC 19522417 QZKBBFPVPLEEMK-MRXNPFEDSA-N 448.489 4.707 0 40 IJAB COc1ccc(C(=O)c2cn(CC(=O)Nc3nc4ccccc4s3)c3cnccc23)cc1 19553277 WCQJMZHVKPMGGA-UHFFFAOYSA-N 442.500 4.524 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1sccc1C 19820427 LYWYBHGNJVGYKN-NHCUHLMSSA-N 445.544 4.722 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 19930571 BNDILKIYMYJMFT-UHFFFAOYSA-N 447.771 4.659 0 40 IJAB C[C@@H](NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 20010224 XGJBARDMECYYBK-QGZVFWFLSA-N 434.989 4.541 0 40 IJAB CCOc1ccc(CCNC(=O)c2cnn(-c3cccc(Cl)c3)c2C)cc1OCC 24550083 LAIQZXXTPICZSW-UHFFFAOYSA-N 427.932 4.604 0 40 IJAB COP(=O)(OC)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(-c2ccc(C)cc2)o1 27026416 OIJHFQXJQWDZFF-LJQANCHMSA-N 435.804 4.613 0 40 IJAB CCn1c(-c2ccc(Br)cc2)cnc1SCc1nnnn1-c1ccccc1 29941295 HYOCVOYMZIIKIN-UHFFFAOYSA-N 441.358 4.601 0 40 IJAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 30757079 PMLURQDRSHEWES-UHFFFAOYSA-N 439.577 4.883 0 40 IJAB CC(C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 33536706 GCJSELQYCZEWII-ZDLGFXPLSA-N 448.903 4.941 0 40 IJAB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)nc1C 33730608 DZAKIVCPRFLLNX-UHFFFAOYSA-N 443.550 4.632 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4F)[C@H]3C2=O)cc1 33925058 IXPCHQBOAOQVFT-SMIHKQSGSA-N 446.478 4.666 0 40 IJAB CCc1cccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(C)cc4)nc23)c1 40484451 XBMSDGZSXKATEP-UHFFFAOYSA-N 436.515 4.826 0 40 IJAB Cc1ccc(-c2nnc3sc(NC(=O)COc4ccc(C(C)(C)C)cc4)nn23)cc1F 41076580 NKOXQSIQCZBDJI-UHFFFAOYSA-N 439.516 4.615 0 40 IJAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc2O1 41158104 JRYBBWKNIYNLKD-OAHLLOKOSA-N 442.924 4.569 0 40 IJAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)CCCc3nnc(-c4ccccc4)o3)cc2)C1 48289900 SMFVDUHRTGKWKK-HXUWFJFHSA-N 432.568 4.608 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(C)cc4)no3)c(C)c2c1 71761898 UZJSDIAHMUVHAX-UHFFFAOYSA-N 425.510 4.797 0 40 IJAB Cc1c(C)n(C2CCCC2)c2ncnc(OC3CCN(C(=O)c4cccc(F)c4)CC3)c12 72336034 CYLXDADZTNXUMG-UHFFFAOYSA-N 436.531 4.986 0 40 IJAB Cc1csc(C(=O)N2CCCC[C@@H]2c2nnc(C3CCN(C(=O)C(C)(C)C)CC3)o2)c1 72344873 KUSGYYGDOOGMFB-QGZVFWFLSA-N 444.601 4.559 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)Cc3ccc(F)cc3)cc(C(F)(F)F)c12 72374568 BNETUMCVKLHOKV-QGZVFWFLSA-N 449.452 4.842 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1CN(Cc2ccc3ccccc3n2)CCO1 72383118 AWAGTIVXPHDFIE-NRFANRHFSA-N 446.576 4.556 0 40 IJAB C[C@H]1Cc2cc(CN3CCC([C@H](NC(=O)C(C)(C)C)c4nccs4)CC3)ccc2O1 72394607 IRPZFFYNTSWKPJ-KKSFZXQISA-N 427.614 4.582 0 40 IJAB Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(Br)c3)C2)o1 95116008 GABVHNKEIIFGRF-IBGZPJMESA-N 445.338 4.891 0 40 IJAB CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)cc1OC)C1=C(O)CC(C)(C)CC1=N2 102660397 OCSAFFWSKCVDMV-IBGZPJMESA-N 444.557 4.724 0 40 IJAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)n2)cc1 103138043 WLLDHXBPVIWSMT-JLSDUUJJSA-N 440.565 4.638 0 40 IJAB COc1ccccc1C1=NN(C(C)=O)[C@@H]([C@H]2CC(c3ccsc3)=NN2c2ccccc2)C1 206590276 FLPXCPXXLGASFV-DNQXCXABSA-N 444.560 4.765 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCSC3CCCCC3)c2)cc1 222545275 OQNICMLCBZYTOW-UHFFFAOYSA-N 446.638 4.616 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 223047592 NNEAJIUPRGZQJV-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(C)c1 223257401 NYQGRWAZWJGSMZ-MSOLQXFVSA-N 445.401 4.632 0 40 IJAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)c1 223835821 CGURCGYFVOMDRB-UHFFFAOYSA-N 427.547 4.875 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223901516 ZGISFBUMNWZNFK-OAHLLOKOSA-N 434.914 4.637 0 40 IJAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2)c1)N1CCC(Cc2ccccc2)CC1 223919053 YMLPVURVWDTTCF-UHFFFAOYSA-N 434.561 4.582 0 40 IJAB CCCCCNC(=O)c1cc(N(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224347158 MDMYIMZVZPYRNN-UHFFFAOYSA-N 429.369 4.739 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C 224614366 MSKBSNCVXFAJLD-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225015938 KTLZAMXUISEKLO-VQTJNVASSA-N 442.625 4.569 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 225236147 KZGMPIUPWCOOCM-RBUKOAKNSA-N 430.589 4.781 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225237760 FTDMJHLALTULMM-IAGOWNOFSA-N 434.552 4.530 0 40 IJAB CCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(CN(C)C)c4)OCC[C@@]31C2 257247788 JAMYXVRPMZJSKN-SYTWWSQSSA-N 428.617 4.556 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CN(C(=O)c4oc5ccccc5c4C)CCO3)n2)s1 257296660 RDTQASWZRIRFOT-SFHVURJKSA-N 449.536 4.507 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@@H](C)C(=O)c4ccccc4)CC3=O)cc2)cc1 408661610 XLQLQEVVCWSNRE-FPOVZHCZSA-N 443.499 4.955 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 409216265 GTDJZTYCMLUCNY-JAIQZWGSSA-N 443.496 4.640 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccco1 409341233 AGECNEZTAACCFD-UHFFFAOYSA-N 435.347 4.668 0 40 IJAB COc1cccc(CNCc2ccc(-c3nn(C)cc3-c3ccncc3C)cc2)c1OC 585165393 ZUHAHMUBABIGFX-UHFFFAOYSA-N 428.536 4.765 0 40 IJAB CCOc1ccc2nc(NS(=O)(=O)c3cc(C(=O)O)c(Cl)cc3Cl)sc2c1 646686 AXVDRFNYZSGRIB-UHFFFAOYSA-N 447.321 4.501 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 887522 OYYIKVPIPAMMKL-UHFFFAOYSA-N 432.561 4.713 0 40 IJAB CCOc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc2c1 1296354 ZVCIQGRKYAUFKK-OAQYLSRUSA-N 443.956 4.706 0 40 IJAB CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1 1371574 KDBIDHRAHDXKKU-QHCPKHFHSA-N 432.568 4.663 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2310300 ZWTCZQVDMNQUBP-NWLBTCKQSA-N 441.572 4.581 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1 3318651 VVMNTPMKWGZKIF-UHFFFAOYSA-N 448.928 4.517 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4C[C@@H](C)[C@H](C(C)=O)[C@@]4(C)C[C@@H](OC(C)=O)[C@H]32)C1 4082218 MUKWHGGWGASXHY-LJSYBWGZSA-N 432.601 4.954 0 40 IJAB biogenic CSc1ccc(CN(C)C(=O)CN2CCC(c3nc4ccccc4s3)CC2)cc1 6978628 SWACIUVRPUYZJL-UHFFFAOYSA-N 425.623 4.856 0 40 IJAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C(C)C)cc3Cl)CC2)cc1 8444169 VZJVXXMHAZUCKM-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 8983377 KGBMNBMTGOXZHT-WOJGMQOQSA-N 431.897 4.518 0 40 IJAB COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 9130865 GRMDCVNRMJOTLW-UHFFFAOYSA-N 443.547 4.527 0 40 IJAB CCCc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1 9203632 WCERGJPIRMUDJZ-UHFFFAOYSA-N 448.588 4.947 0 40 IJAB CCOc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 9284622 RIKLJSXSNZXVAC-CYBMUJFWSA-N 444.509 4.525 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc(-c3nc4cccnc4s3)ccc2C)cc1 9403991 WVZIYDNUCAGJLZ-UHFFFAOYSA-N 425.535 4.866 0 40 IJAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)nc12 9427517 WQNNBOAFESWTJN-MRXNPFEDSA-N 443.594 4.729 0 40 IJAB CC[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 9507747 HDRVLZCTBBCVGX-CQSZACIVSA-N 430.961 4.603 0 40 IJAB Cc1ccc(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc1NC(=O)c1ccco1 9609605 IHDAISLDNPINIM-UHFFFAOYSA-N 438.553 4.781 0 40 IJAB Cc1cc(C(=O)CSc2nnc(NCc3ccco3)s2)c(C)n1Cc1ccco1 9726247 PVPFFBNYWCVXBZ-UHFFFAOYSA-N 428.539 4.778 0 40 IJAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1 10059528 LRVVHBFXRGXUJR-RUZDIDTESA-N 435.907 4.746 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 10233151 XKKZRMOIOVRMEB-XMMPIXPASA-N 448.563 4.696 0 40 IJAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)C1CCN(C(=O)c2ccc(F)cc2)CC1 10289620 GPUDZNRHAYFYAD-JOCHJYFZSA-N 440.515 4.784 0 40 IJAB CCCOc1c(Cl)cc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1OCC 12254042 UWQDBCCWJPSQFG-HXUWFJFHSA-N 449.906 4.843 0 40 IJAB CCCn1nc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c2ccccc2c1=O 12632003 FRKBYUUPTKZSPC-UHFFFAOYSA-N 441.535 4.597 0 40 IJAB CCOc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13025424 ZIYRLXAWBYIENB-HSZRJFAPSA-N 433.508 4.520 0 40 IJAB CCCCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1 13112461 HDWAHCHMSQFAOG-GFCCVEGCSA-N 435.475 4.542 0 40 IJAB O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 13583346 UYMOLFDKUDQZDS-UHFFFAOYSA-N 448.878 4.622 0 40 IJAB Cc1ccc(OCCCOc2ccccc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 13896410 ISMAEGQYXLLTKX-JJIBRWJFSA-N 442.540 4.613 0 40 IJAB CCc1ccccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 14123422 OBLJSWVVWGARSU-CYBMUJFWSA-N 441.881 4.819 0 40 IJAB CCOc1cc(CN(C(=O)c2ccc(N3CCCC3=O)cc2)C2CC2)ccc1OC(F)F 14246264 KHKBFEDGZGWIBA-UHFFFAOYSA-N 444.478 4.618 0 40 IJAB Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 16020456 GFNFWHYMDTVGRN-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB C[C@H](NC(=O)NC[C@@H]1CCC[C@@H](CNC(=O)N[C@H](C)c2ccccc2)C1)c1ccccc1 16576902 MDQJUZJFDBZZOO-CIAFKFPVSA-N 436.600 4.914 0 40 IJAB Cc1c(N2C(=O)[C@@H](C)S[C@@H]2c2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 17197802 XHYGQADZTOROSN-LRTDBIEQSA-N 448.375 4.958 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CC2CCCCC2)ncc1C(=O)NCc1ccccc1 19764443 ZZPQHWIXWUECET-HSZRJFAPSA-N 434.584 4.739 0 40 IJAB Cc1ncc(C(=O)NC2CCCCC2)c([C@H]2CCCCN2C(=O)Cc2ccc(C)c(C)c2)n1 19767051 VDIBWQLYKIJAIG-XMMPIXPASA-N 448.611 4.761 0 40 IJAB C[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 22428348 FITKWMXQPWOLBA-MRXNPFEDSA-N 446.931 4.552 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1 22517958 GNCWLJKATVOIMF-UHFFFAOYSA-N 428.897 4.596 0 40 IJAB O=C(Nc1cc(Cl)cc2cccnc12)c1occc1CS(=O)(=O)c1ccccc1 22994175 YPIPSXUHURUTAS-UHFFFAOYSA-N 426.881 4.707 0 40 IJAB C[C@H](NC(=O)C1CCCCC1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181357 JEKIDGXLWNNTSW-FDDCHVKYSA-N 429.605 4.836 0 40 IJAB CCn1c(SCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)nnc1-c1ccco1 24579130 JXFOFPKFOWHNHT-HNNXBMFYSA-N 439.566 4.624 0 40 IJAB Cc1ccc(-c2noc(CN(Cc3ccc(C(=O)NC4CC4)cc3)Cc3ccco3)n2)cc1 27576086 SFDMFNCDULLGHS-UHFFFAOYSA-N 442.519 4.733 0 40 IJAB O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)Nc1cccc(OC(F)(F)F)c1 31033519 BXTLUJNBGMBKNM-UHFFFAOYSA-N 428.823 4.798 0 40 IJAB CCn1ncc2c(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)cc(-c3cccs3)nc21 31269615 MUUSNBKAXGCZTI-HSZRJFAPSA-N 446.576 4.766 0 40 IJAB C[C@](Cc1nc2ccccc2s1)(C(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1 32747507 DBRSJJSREHPCJF-AFMDSPMNSA-N 444.556 4.753 0 40 IJAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1NC(=O)c1ccccc1 32827602 LUNCHXIHIIQWHR-UHFFFAOYSA-N 427.548 4.773 0 40 IJAB CCOc1cccc(CNC(=O)c2ccc(Oc3nccnc3N3CCCCC3)cc2)c1 33296683 SDJAJTFMQVVKJT-UHFFFAOYSA-N 432.524 4.588 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1ccco1)N(C(=O)c1ccccn1)c1cccc(F)c1 35290851 OMNAUDXZGMJHPM-HSZRJFAPSA-N 429.451 4.518 0 40 IJAB CCCN(C(=O)CCn1cnc2ccccc2c1=O)[C@@H](C)c1ccccc1Br 36398543 JXHPBFGITBBMPO-INIZCTEOSA-N 442.357 4.549 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)N[C@H](Cc1ccccc1)c1ccc2c(c1)OCCCO2 41125466 UOBIRCUAIRLMFE-OAQYLSRUSA-N 441.524 4.558 0 40 IJAB COc1cc([C@@H]2CC(=O)N(c3ccc(F)cc3)c3c2sc(=O)n3C)ccc1OC(C)C 49545152 WHUNHGQBIFFFMG-KRWDZBQOSA-N 442.512 4.582 0 40 IJAB Cc1cccc(C)c1-n1nnnc1CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 60428912 FQEWLVYREHBHTH-FQEVSTJZSA-N 446.580 4.614 0 40 IJAB O=S(=O)(Cc1ccc(Br)cc1F)NC(c1ccccc1)c1ccccc1 72318864 QSKVSJRJCHEOAS-UHFFFAOYSA-N 434.330 4.797 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)Cc2cccc(Cl)c2)n1 72341483 BNODUQNJKPNXRI-OAQYLSRUSA-N 435.959 4.554 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H](c2nc(N)ncc2-c2ccc(C(F)(F)F)cc2)C1 72346158 HBEIDZIFZQVJBH-AWEZNQCLSA-N 447.486 4.529 0 40 IJAB Cc1cc(C)n(C[C@H](C)C(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)n1 72392415 XAOGLSNNONOGPS-JXFKEZNVSA-N 426.605 4.681 0 40 IJAB CCc1cccc(C)c1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929302 DPNHWIZTPFHEIZ-DEOSSOPVSA-N 426.520 4.519 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H]1CCCN(c2cc(-n3ccc4ccccc43)ncn2)C1 96124060 NECFTJPPLCHZRG-HXUWFJFHSA-N 441.535 4.674 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@@H]3C4)ccc2Cl)c1C 100412447 UCGINXJBCJVAOB-JXXFODFXSA-N 432.973 4.676 0 40 IJAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccccc5CN(C)C)(C4)C2)C3)cc1 100802026 RODZRBDTMWRJGK-VHDHYXBKSA-N 432.608 4.911 0 40 IJAB CCCCCSc1nc2ccc(NCN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1 104213403 NTVUXMOOHULQEI-LSOMNZGLSA-N 427.595 4.755 0 40 IJAB CCOC(=O)c1ccc(NC(=O)/C(=C/c2cccnc2Cl)C(=O)Nc2ccccc2)cc1 215749106 QKAZGIWHMDCEAL-HMMYKYKNSA-N 449.894 4.573 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 216285974 AZKUEAXYGXCIKW-OAQYLSRUSA-N 440.952 4.948 0 40 IJAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(C)cc1C 219009244 SZBWVOYAIPKVJV-JOCHJYFZSA-N 449.016 4.625 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 222984850 KMIONHVIYRSOCZ-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223469599 LXQGXBPFDPXEKI-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(Cl)c2Cl)o1 223593745 DUIUGGPPPBHTMH-OALUTQOASA-N 434.348 4.613 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1 224077329 QUBLQTGGGORXMF-SFHVURJKSA-N 442.575 4.834 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C 224945810 XJZVQZXEQRBHTJ-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 225125334 ITLWIUFGWWCHTR-QFIPXVFZSA-N 430.976 4.669 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225274179 WYTVOUNNYVEQRU-OAQYLSRUSA-N 448.966 4.808 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)[nH]c1C 225542574 TWXUARGEHCSLLU-RPWUZVMVSA-N 447.608 4.590 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2n1Cc1ccccc1 225742223 GGWKJRGYNFUNPU-UHFFFAOYSA-N 448.928 4.705 0 40 IJAB Cc1cc(C)cc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 225987020 OYUHTHKNJYNLLH-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB CC(C)(C)c1ccc(COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239296827 DMDBBDWBDWNMJW-BZRIBIQUSA-N 429.516 4.653 0 40 IJAB CC(C)Oc1ccc(CN(CC(=O)O)C(=O)COc2ccccc2Oc2ccccc2)cc1 257212281 CCQJBGJFYQBJJC-UHFFFAOYSA-N 449.503 4.758 0 40 IJAB Cc1cc(C)n2ncc(CN3CCC[C@H](c4ccc(Cc5cccc(F)c5)cn4)C3)c2n1 257244412 ILEVTPXMDMLSEN-QFIPXVFZSA-N 429.543 4.851 0 40 IJAB Cc1cccc(CCN(CC(=O)O)C(=O)CCn2c(C3CCCCC3)nc3ccccc32)c1 257263501 LQENPVIACQOPMB-UHFFFAOYSA-N 447.579 4.938 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n1 257264560 LVABAJIIISKXPZ-MRXNPFEDSA-N 448.901 4.768 0 40 IJAB Cc1cccc(C)c1OCC(=O)NC[C@H]1CC[C@H](c2nnc(-c3scnc3C)o2)CC1 257282173 OSRHWAOGYRVMBD-IYARVYRRSA-N 440.569 4.587 0 40 IJAB CCOc1ccc(Br)cc1C(=O)Nc1cccc(I)c1 408585497 GDMDCUFUVIHUJU-UHFFFAOYSA-N 446.082 4.705 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nc(O)c3ccccc3n2)c1 408599115 FAZOMVFGVHLWSG-UHFFFAOYSA-N 444.516 4.627 0 40 IJAB C[C@@H](C(=O)NC1CCCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 408615185 MZQCTWIIJWOVQJ-IBGZPJMESA-N 444.597 4.863 0 40 IJAB CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(Br)c1OC 408633822 MCLSIFDTHPCXFA-YBEGLDIGSA-N 449.326 4.951 0 40 IJAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409208546 CSUQJSGBSALUEJ-RVZJCZPVSA-N 443.496 4.783 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 409213976 VQZYDHNWQNULSZ-UHFFFAOYSA-N 431.311 4.677 0 40 IJAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c2ccccc21 409352532 WLGAYBJBKVTYFM-BKUYFWCQSA-N 449.532 4.735 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 409407692 GTVYLOYMBGCMJD-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB Cc1cc(Nc2ncc(C)s2)nc([C@@H]2CCN(C(=O)c3cccc(Cl)c3F)C2)n1 585263352 DOYNJBUUSHZXEN-CYBMUJFWSA-N 431.924 4.716 0 40 IJAB Cc1cc(C(=O)N[C@H](CO)[C@@H]2CCOC2)ccc1N[C@@H](C)c1cc(Cl)ccc1Cl 1546304640 LGEQMFREIYTVEY-CMPZQBNXSA-N 437.367 4.602 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1 902393 RRAIDXCUATWFSJ-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB Cc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1C 921627 RXCHPDPYGJMFOI-VWLOTQADSA-N 442.563 4.930 0 40 IJAB O=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCCC1)c1ccc(F)cc1 930400 BMLHGPJPPUCEIR-UHFFFAOYSA-N 432.520 4.833 0 40 IJAB COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23C)cc1 2348798 MVXQDENMQVYYIK-HWBMXIPRSA-N 448.906 4.790 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccccc2)o1 2621933 AISLORYDVLMMPQ-OUKQBFOZSA-N 434.883 4.700 0 40 IJAB Cc1cc(Br)cc(Br)c1NC(=O)CSc1ccccc1N 2746465 UFZXMYCCMLVZDV-UHFFFAOYSA-N 430.165 4.833 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)OCC(=O)c1ccc(F)cc1 3246847 MDILEHKRDBAUOM-NRFANRHFSA-N 439.870 4.766 0 40 IJAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F 3662765 MRJVTAIVLCDZQX-MOSHPQCFSA-N 440.540 4.804 0 40 IJAB NC(=O)N[C@@H](CC(=O)N[C@@H]1CCSc2ccccc21)c1cccc(Oc2ccccc2)c1 8881067 COSRVEYEUMZMAU-YADHBBJMSA-N 447.560 4.932 0 40 IJAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)cc1 9189588 HLQHPBMYATVXKH-FQEVSTJZSA-N 433.581 4.867 0 40 IJAB biogenic CCCOc1ccc(-c2nonc2NC(=O)COc2cccc(C)c2C)cc1OCCC 9195090 MZJDKDIVAMOFEK-UHFFFAOYSA-N 439.512 4.949 0 40 IJAB Cc1ccc(Cn2nc(C)c([C@@H]3Nc4ccccc4C(=O)N3C[C@H]3CCCO3)c2C)cc1 9218077 VKEZAMPQFMZIOO-PXDATVDWSA-N 430.552 4.602 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)cc1 9307286 MKDKBMKHKSARAE-UHFFFAOYSA-N 430.961 4.824 0 40 IJAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccnc1Cl 9467917 LJUIXWWNEATSII-UHFFFAOYSA-N 426.700 4.568 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccccc1Cl 9535902 RCTSIZCWRCUZEL-INIZCTEOSA-N 446.935 4.647 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2ncnc3ccccc23)c1 9663545 OZJZDZKYNCZDBU-UHFFFAOYSA-N 428.517 4.921 0 40 IJAB Cc1cccnc1NC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 9671432 BDQZTAJDSSXVDQ-UHFFFAOYSA-N 429.398 4.679 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCc2sccc2[C@@H]1c1cccs1 9683012 LHMYYJFSYNVLRK-HXUWFJFHSA-N 444.965 4.935 0 40 IJAB CCOCCCn1c(Sc2ncnc3c2oc2ccccc23)nc2ccccc2c1=O 9812835 QXUMDMNIWVDVJX-UHFFFAOYSA-N 432.505 4.664 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnnn2Cc2cccs2)c2ccccc2)c1 9831832 KORMFYAQGWBGTM-HXUWFJFHSA-N 435.578 4.872 0 40 IJAB COc1ccccc1-c1nc(S)c2c(n1)Oc1c(cc(Br)cc1OC)C2 9909066 LHPPAZLAZURFMC-UHFFFAOYSA-N 431.311 4.909 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128621 WHFMXDMGYYEPJM-HXUWFJFHSA-N 449.359 4.522 0 40 IJAB COCCn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2ccccc21 11490300 JDMANBRJVAEEIF-UHFFFAOYSA-N 445.342 4.788 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCC(C)CC3)no2)cc1 11905358 BDLZDENFTUOHQF-XMMPIXPASA-N 449.551 4.562 0 40 IJAB COc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(c2=O)SCC3)cc1OC 12140698 BQVDVKJABQBUDM-UHFFFAOYSA-N 446.981 4.844 0 40 IJAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(C(C)C)cc2)o1 12637427 YWQOMMNKBJFVND-FQEVSTJZSA-N 440.569 4.866 0 40 IJAB Cc1cc(C)cc(O[C@H](C)C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)c1 12759776 KIMDKRROLHJJTG-WZONZLPQSA-N 430.552 4.753 0 40 IJAB CN(CC(=O)Nc1cccc(F)c1)Cc1csc(-c2cccc(Br)c2)n1 12805976 GGCDLYLXCRGSRE-UHFFFAOYSA-N 434.334 4.782 0 40 IJAB COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccc(C)c(C)c4)CC3)n2)c1 12878076 NYSFGOMWLGGPFG-UHFFFAOYSA-N 438.622 4.955 0 40 IJAB O=C(CCn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1cc(Cl)ccc1Cl 12937415 XMJACYRSEGXAIJ-UHFFFAOYSA-N 430.217 4.695 0 40 IJAB O=C(c1cccnc1-c1nc2ccccc2s1)N1CCN(c2cccc(Cl)c2)CC1 13593083 NWTRGGZZGJUOQR-UHFFFAOYSA-N 434.952 4.974 0 40 IJAB COC(=O)[C@@H](CC(=O)c1ccc(Cl)cc1)c1cc(=O)oc2cc(OC)c(Cl)cc12 13687703 SYMPMVRZNKEHJJ-HNNXBMFYSA-N 435.259 4.638 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716357 XVUSMHVADXXKOT-GOSISDBHSA-N 428.476 4.506 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 14824896 JJFMBQAMMZELNU-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccc(Br)cc1 17169605 DECPLWDQLAEHQB-UHFFFAOYSA-N 425.282 4.887 0 40 IJAB COC[C@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc(-c2ccncc2)c2cnccc2n1 19456546 LUUXWBZEXNWOAX-KRWDZBQOSA-N 430.483 4.508 0 40 IJAB Cc1ccc(Cc2ccc([C@H]3CN(C(=O)c4cc5cc(F)ccc5n4C)CCO3)nc2)cc1 19692364 JWNBPRDSFUNTNY-AREMUKBSSA-N 443.522 4.825 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CCC2CCCC2)CC1 19700204 MQCNAIDBCYCEBH-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB COC(=O)C[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1[C@@H](C)c1ccccc1)c1cccc(F)c1 19808447 ZWHOCWBKIZUKFK-XPEQFSOGSA-N 436.527 4.820 0 40 IJAB O=S(=O)(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc2ccccc2c1 22767452 INCCVTZMVVMTHN-RUZDIDTESA-N 448.613 4.979 0 40 IJAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccccc2)no1 23126895 KKVWKFUPWDIKSQ-UHFFFAOYSA-N 431.926 4.944 0 40 IJAB CCOc1ccc(NC(=O)CN(C)C(=O)c2sccc2-c2ccccc2)cc1OCC 23532666 WLWQVJWOVFMFGM-UHFFFAOYSA-N 438.549 4.923 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 26091333 MBJVBPCVULPUAZ-UHFFFAOYSA-N 433.558 4.667 0 40 IJAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccncc2)c1 28047403 ZGKZWUYKLMOAON-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCn1ncc(Br)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 28225321 ADTBBMCNFAHVTH-UHFFFAOYSA-N 430.146 4.955 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccc(F)c(Br)c1)CC(O)=N2 32103232 QTUCYAFMEVGIGZ-JTQLQIEISA-N 436.672 4.649 0 40 IJAB Cc1nc(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)n(C[C@@H]2CCCO2)c1C 32739680 GKPYINRDYDNTKC-VGSWGCGISA-N 427.614 4.527 0 40 IJAB O=C(CCc1nc(-c2ccccc2)no1)N[C@H](COc1ccccc1F)c1ccccc1 32936648 KMBARPATPQIZEV-OAQYLSRUSA-N 431.467 4.745 0 40 IJAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CCCN1C(=O)c1cccs1 32996040 NWHLLDMOIVPJPA-NZQKXSOJSA-N 443.572 4.782 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1ccco1)N(C(=O)c1ccccn1)c1cccc(F)c1 35290853 OMNAUDXZGMJHPM-QHCPKHFHSA-N 429.451 4.518 0 40 IJAB O=C(CSc1nc(COc2ccccc2)nc2ccccc12)NCCc1ccccc1 35311069 KGVNBXYLZHVKAN-UHFFFAOYSA-N 429.545 4.660 0 40 IJAB CCOc1ccccc1C(=O)Nc1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)nn1C 35683149 SHYDIPLROAOGOV-UHFFFAOYSA-N 448.504 4.590 0 40 IJAB CC(C)[C@@H](C(=O)OCc1ccccc1)N1COc2ccc3c4c(c(=O)oc3c2C1)CCCC4 35828494 ZOOCCPOPMFRAAH-DEOSSOPVSA-N 447.531 4.592 0 40 IJAB COc1ccc(-n2nc(C)c3c(C(=O)N[C@H](C)c4cccc(OC)c4)cc(C)nc32)cc1 36616459 BHNCJMRIBPNHTM-MRXNPFEDSA-N 430.508 4.546 0 40 IJAB COc1cc([C@H](C)NC(=O)Cc2csc(C(C)C)n2)ccc1OCc1ccncc1 40145832 GFEYJPQFGAYLDJ-INIZCTEOSA-N 425.554 4.669 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(Cl)cc3)nnc2c1-c1cccc(Cl)c1 40385180 ZGRMJALXPSJPTQ-UHFFFAOYSA-N 442.306 4.805 0 40 IJAB COc1ccc2c(C)c(CCC(=O)N3CCC(CCc4ccccc4)CC3)c(=O)oc2c1 48236299 UCPXCDPUYLMNJL-UHFFFAOYSA-N 433.548 4.914 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 57428637 WCQBHMRXOBDTGN-UHFFFAOYSA-N 433.574 4.635 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)cc(C)c1 57488214 RZROZGTVOHTFEX-UHFFFAOYSA-N 429.611 4.805 0 40 IJAB O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccnn1Cc1ccccc1Br 58435779 WOAMVRMOYUSOJA-UHFFFAOYSA-N 438.247 4.894 0 40 IJAB CCc1nnc(Nc2cccc(C3CCN(Cc4ccc(NC(C)=O)cc4)CC3)n2)s1 72376163 XXGXTQHEZRWLOF-UHFFFAOYSA-N 436.585 4.577 0 40 IJAB COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c1OC 96114705 DXOGXOYFLLCTFO-INIZCTEOSA-N 444.439 4.624 0 40 IJAB biogenic COc1ccc([C@@H]2CC(=O)Oc3cc(OC)c4c(=O)cc(-c5ccccc5)oc4c32)cc1 96115200 VFPIEWJNNGODTL-SFHVURJKSA-N 428.440 4.918 0 40 IJAB biogenic O=C(c1ccsc1)c1ccc(CNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)s1 96119854 ZSNQIHARIWUEPC-UHFFFAOYSA-N 445.509 4.679 0 40 IJAB COc1ccc(CC(=O)N2CCN([C@@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 96183713 KYLBKJLGKOYLNN-NDEPHWFRSA-N 428.576 4.788 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 222537410 KNHMYKHAJYPJSY-QFIPXVFZSA-N 430.976 4.831 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 223240991 GFMNQLNMEBELGK-SFHVURJKSA-N 425.381 4.639 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 223504248 DNNQBOPJAGGJFO-HXUWFJFHSA-N 440.584 4.531 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1 223949164 BZTLGBNCUVBNLI-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2C)cc1 224208996 YCJMAQHMKOYFPF-UHFFFAOYSA-N 430.476 4.659 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 224555019 QQYNCWICRHKLCN-JOCHJYFZSA-N 430.976 4.607 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224669291 LCQFFMBFMJNKSQ-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 225371502 BYTXPKQPNPYFHL-UXHICEINSA-N 440.584 4.529 0 40 IJAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cc3sc(C)nc3C)o2)c1 257294291 QTLHEWGFDKNGNK-FQEVSTJZSA-N 425.554 4.644 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C)cc2)cc1Cl 408597234 YBPWFHMWWOULHO-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(Br)c1OC 408635183 XRUDOENORPCRTF-DHDCSXOGSA-N 435.299 4.560 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1C 409102651 DWEVRKXKAHFPII-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB Cc1cc(C)cc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 409242171 NFJPJUNTLXADEF-FQEVSTJZSA-N 436.577 4.914 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2C=O)c1 409266549 ZVTHBVJPLGFQAM-UHFFFAOYSA-N 441.119 4.658 0 40 IJAB O=C(CSc1n[nH]c(COc2ccccc2F)n1)Nc1ccc(Cl)c(Cl)c1 409385410 LDBOTRBNFCCWKX-UHFFFAOYSA-N 427.288 4.560 0 40 IJAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccccc1)CCOCCO2 643574430 WXLGYHIZJZOIND-UHFFFAOYSA-N 429.560 4.820 0 40 IJAB O=C(Cc1csc(Cc2cccc(Cl)c2)n1)Nc1cccc([C@@H]2CCCC(=O)N2)c1 1616610004 YUZRUHVDKRCCAC-FQEVSTJZSA-N 439.968 4.910 0 40 IJAB CO[C@H]1C[C@@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]2C[C@@H]1n1c(C)nc2ccccc21 2332242891 XSXISJANSYXXOI-IAAUVJCUSA-N 440.494 4.753 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2CC)cc1 682087 ADEOCDDFDFSOMN-UHFFFAOYSA-N 430.961 4.824 0 40 IJAB Cc1ccc(NC(=O)C2(N(C)C(=O)c3ccccn3)CCCCC2)cc1Br 974545 INHOBVBOBYALTL-UHFFFAOYSA-N 430.346 4.566 0 40 IJAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5ccccn5)n4)ccc32)c1 1238182 AHGCMWIFRWZOIE-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB O=CNc1cc(-c2ccccc2)nn1-c1nc(-c2ccc(Br)cc2)cs1 1405094 HJZATJMWBWDZKJ-UHFFFAOYSA-N 425.311 4.994 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2ccccn2)cc1 2363213 USWCKTRNKZQHJO-UHFFFAOYSA-N 437.475 4.647 0 40 IJAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1 2474747 MJVVBWQZFWJWOP-DNVCBOLYSA-N 444.413 4.833 0 40 IJAB O=S1(=O)c2ccccc2N[C@H](c2ccc(Br)cc2)N1Cc1ccccc1 2502968 PHCOMMMUDONFDG-FQEVSTJZSA-N 429.339 4.764 0 40 IJAB COc1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3244293 LJOVLXVRYKOOHS-UHFFFAOYSA-N 445.397 4.648 0 40 IJAB CCOc1ccc(Nc2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)s2)cc1 3273336 NZTZNTNZYAPFIR-AWEZNQCLSA-N 426.567 4.750 0 40 IJAB CC(C)(C)OC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F 3302603 AHUCLGWAMXNJOG-UHFFFAOYSA-N 436.455 4.838 0 40 IJAB COc1ccc(/C=C/C(=O)Oc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1 3361570 KPOVFENDLYKIPF-NTEUORMPSA-N 442.446 4.870 0 40 IJAB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(F)c3)nc3ccccc3c2=O)cc1 3421172 XIGHGCOQDBNGCW-UHFFFAOYSA-N 433.508 4.623 0 40 IJAB CCN(CC)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1 6146077 AMYMOBMCBPKOPK-UHFFFAOYSA-N 441.528 4.725 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)Cn4nc(C)c(C)c4C)ccc3c2=O)c1 8844830 PCMHLYNQNOWTCF-FQEVSTJZSA-N 448.519 4.764 0 40 IJAB CCN1C(=O)[C@@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21 8921903 MFWBLZPNMCPGPW-JOCHJYFZSA-N 430.342 4.510 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccccc3Br)cc21 8959701 OLEDKSGZXZROBS-UHFFFAOYSA-N 431.330 4.863 0 40 IJAB CCN1C(=O)c2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 9134708 RMSZQGMXNRPJRJ-UHFFFAOYSA-N 432.476 4.657 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 9308096 JFBYZOCFUGMXNC-UHFFFAOYSA-N 430.320 4.853 0 40 IJAB Cc1nc(SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c2c(C)c(C)sc2n1 9378104 XBDSAEGJISYDHH-CQSZACIVSA-N 437.594 4.772 0 40 IJAB Cc1cccc(Oc2ccc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)cc2)c1 9412385 NWCNBNZQFYQBMW-UHFFFAOYSA-N 436.533 4.752 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccnc2)N1c1nc2ccc(F)cc2s1 9446613 CPMRKENDQJYILX-IBGZPJMESA-N 429.432 4.687 0 40 IJAB CCC(=O)Nc1ccc(C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1 9580270 LBLXDRWLRHLVFA-UHFFFAOYSA-N 437.546 4.726 0 40 IJAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2Cc1ccccc1OC 9610777 SUGSQEOPBGCSLG-UHFFFAOYSA-N 433.891 4.951 0 40 IJAB C[C@@H](c1nnc(SCc2cn3ccccc3n2)n1-c1ccc(F)cc1)N1CCCCC1 9729741 AKFYUWIGYNQLBG-KRWDZBQOSA-N 436.560 4.893 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3ncnc4ccccc34)[C@H](c3ccco3)C2)cc1 9794745 ZPTSKFZNMBSAGV-NRFANRHFSA-N 444.516 4.701 0 40 IJAB O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccccc1-c1nc2ccccc2s1 9883872 QSYDIFCDIGVTGJ-UHFFFAOYSA-N 442.496 4.945 0 40 IJAB COc1ccc(-c2csc3ncn([C@H](C)C(=O)Nc4ccc(C)cc4C)c(=O)c23)cc1 9970899 XWVCNMVEAYZQCO-MRXNPFEDSA-N 433.533 4.950 0 40 IJAB COC(=O)c1cccn2cc(CSc3nc4ccccc4c(=O)n3C3CCCCC3)nc12 10547998 WWSAWZIYEYRFQA-UHFFFAOYSA-N 448.548 4.628 0 40 IJAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(Br)s1 11763231 COUHYKKNISLOAD-UHFFFAOYSA-N 434.384 4.778 0 40 IJAB COc1cc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 12344753 QQSUHOQWKQZHTA-OAQYLSRUSA-N 441.915 4.804 0 40 IJAB Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)nnc2-c2ccc(C)c(Cl)c2)cc1 12461873 WLFWTBIMDKWFLN-UHFFFAOYSA-N 438.940 4.815 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)cccc2c1=O 12787241 AEDVPVVPEUBYSA-QFIPXVFZSA-N 438.527 4.773 0 40 IJAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@@H]2C[C@@H]2C)c1 12860741 PPAGDAGGNOMNME-FXAWDEMLSA-N 428.554 4.556 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(C)c1C 12868867 UJUFYKDUVWFAGA-LJQANCHMSA-N 442.610 4.909 0 40 IJAB COc1ccc(-c2nc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)no2)cc1 12888604 VNWSFCOYWVFEKA-UHFFFAOYSA-N 448.529 4.798 0 40 IJAB COc1cc(C)c(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1OC 12910877 KPONFCTWLYDZBI-UHFFFAOYSA-N 432.520 4.656 0 40 IJAB CCc1cccc2c(C(=O)[C@H](OC(=O)CCn3c(C)csc3=O)c3ccccc3)c[nH]c12 13100345 WIUQGIMWDUITGX-XMMPIXPASA-N 448.544 4.819 0 40 IJAB O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 13133870 VGWVNCFDQMTJFM-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13494590 JMXIMEQSFRMPPE-JOCHJYFZSA-N 436.604 4.864 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13501099 RSVGREGUWYZDSH-NRFANRHFSA-N 436.604 4.864 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccnc1 13513190 UMQLNBRMTGFYGM-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c1 13648154 GCMPOJXQRBLRKU-CAOCKLPOSA-N 442.515 4.672 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCc3ccccc32)cc1 13675860 QJUNBOBRDMPLLU-UHFFFAOYSA-N 440.952 4.509 0 40 IJAB CCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)CC1 14273481 RKWSQSFMDLUZIN-UHFFFAOYSA-N 443.975 4.585 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 14710133 PDIHWBVXFYUVRC-LJQANCHMSA-N 440.544 4.556 0 40 IJAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Br 15001123 UPNPIRUHIHRCQA-UHFFFAOYSA-N 429.236 4.569 0 40 IJAB CS(=O)(=O)N1CCc2cc(-c3csc(-c4cccc(Br)c4)n3)ccc21 15525318 SORWBOXMFAZZJL-UHFFFAOYSA-N 435.368 4.562 0 40 IJAB CC(C)(C)c1ccc(COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)cc1 16323210 DMDBBDWBDWNMJW-YDLSIGKMSA-N 429.516 4.653 0 40 IJAB CC(=O)c1cc(C(=O)O[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n(C)c1 16540270 AHDOXRALHGYNGU-FQEVSTJZSA-N 444.409 4.783 0 40 IJAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc2ccccc2s1 18186611 DAWGTVSLJXXPNY-UHFFFAOYSA-N 430.580 4.939 0 40 IJAB COCC(=O)N1CCc2sccc2[C@H]1c1ccc(NCc2ccc(F)cc2F)cc1 19592937 BUXCNXZQUSGDKH-HSZRJFAPSA-N 428.504 4.759 0 40 IJAB Cc1ncc(CN2CCC[C@](O)(c3nc(C)c(CCOc4ccccc4)s3)CC2)s1 19705237 XIYCCSPKTQZDMR-HSZRJFAPSA-N 443.638 4.712 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1c[nH]c2ccccc12 19818298 WBOIVVNZQTVTDZ-PKTZIBPZSA-N 444.535 4.679 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(Cl)cn3)nn1-c1ccccc1)C2 20716044 QSRPSHUVQIMMTL-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccccc3F)cc2c1C 21150917 XFHLIPJYVLEBIG-LJQANCHMSA-N 431.485 4.583 0 40 IJAB COc1cc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC 22942520 XQUFBFSPBFJQOF-UHFFFAOYSA-N 446.591 4.662 0 40 IJAB CCCOc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1OCCC 23299267 KNSLMAFUFJNPHO-UHFFFAOYSA-N 430.570 4.817 0 40 IJAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(C3CC3)n2Cc2ccco2)cc1 25054614 XZQCNNIICSOMPM-HNNXBMFYSA-N 438.553 4.755 0 40 IJAB CC(C)OCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2[C@H]1c1ccccc1F 27991753 QDBAOYDKHNJIEY-JOCHJYFZSA-N 443.906 4.935 0 40 IJAB Cc1nc(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)n(C[C@H]2CCCO2)c1C 32739682 GKPYINRDYDNTKC-VGOFRKELSA-N 427.614 4.527 0 40 IJAB CCOC(=O)CC1=CC(SCC(=O)N[C@@H]2CCc3ccccc32)=Nc2ccccc2N1 35480742 AXNZOGZIIATMJP-LJQANCHMSA-N 435.549 4.516 0 40 IJAB CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35898025 NYGGRSQZLHLJPK-NEPXVJNWSA-N 439.533 4.752 0 40 IJAB CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 36646379 PGFUIWZVUGAQMW-UHFFFAOYSA-N 436.485 4.935 0 40 IJAB biogenic,in-vitro COc1cc(CNC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)ccc1OC(C)C 39755892 DOWSGNVNHXQNHN-UHFFFAOYSA-N 430.976 4.664 0 40 IJAB CC(C)N(C(=O)CSC1=NN(C)CC(Oc2ccc(Cl)cc2)=N1)c1ccccc1 57401548 DHVVNNMTNOGOFS-UHFFFAOYSA-N 430.961 4.509 0 40 IJAB COc1cc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)cc(OC)c1 57486696 IJWIJXIBCMWDOP-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB CC(=O)N1Cc2ccccc2O[C@@H](C2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C1 57773775 VFNLPSGPYHIUKZ-HSZRJFAPSA-N 448.485 4.607 0 40 IJAB C[C@H]1CN(C(=O)C2(c3ccccc3)CCCC2)CC[C@@H]1n1nc(-c2cccs2)ccc1=O 72335382 LUCONQBTXRPLFW-UGKGYDQZSA-N 447.604 4.893 0 40 IJAB Cn1c(C(=O)N2CCC[C@H]2c2cccc(Nc3nncs3)n2)cc2cc(Cl)ccc21 72375444 FLZMMIJFMKTPST-KRWDZBQOSA-N 438.944 4.799 0 40 IJAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 79489157 UHICJOFSJNVULT-CDXJDZJCSA-N 426.384 4.659 0 40 IJAB C[C@H](Nc1nc(C(F)(F)F)nc2ccccc12)[C@H](O)c1ccc(Br)cc1 84139744 LLFFSSSNTUGMHW-BONVTDFDSA-N 426.236 4.945 0 40 IJAB Cc1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)CCCc3ccncc3)CC2)n1 100148362 LOPVBVKRLSZUTQ-SZPZYZBQSA-N 429.568 4.655 0 40 IJAB Cc1ccc(-c2nc(CN3N=N[C@@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@H]43)c(C)o2)cc1 101171943 HRFUSUUIXDJYED-VXKWHMMOSA-N 443.507 4.575 0 40 IJAB CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102760874 JDGAMABBGGXDNF-BHIFYINESA-N 434.492 4.599 0 40 IJAB Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3)cc2)cc1C 138528457 QCEUWQSUMQTZRR-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB CN(CCCNC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccccc1 219419679 GSEBFBADVTYFRQ-UHFFFAOYSA-N 434.411 4.848 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(SC)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220686437 ZUDGFGGQCDTNRZ-INIZCTEOSA-N 447.409 4.899 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1 223029289 CIDOAPHDWBUVKP-LEWJYISDSA-N 427.957 4.922 0 40 IJAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1CC(C)C 223120183 JHKZBFDVTARZHR-UHFFFAOYSA-N 440.352 4.829 0 40 IJAB CCc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 223395093 YBPAYCFWYCIXOP-UHFFFAOYSA-N 440.590 4.805 0 40 IJAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223869033 CKJXTKHSYGGLNO-DNQXCXABSA-N 442.544 4.764 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccccc1 224034125 OYYISLBSLDRSJQ-HSZRJFAPSA-N 426.626 4.935 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 224579397 ZRQTWURDGXYTOS-DEOSSOPVSA-N 438.612 4.869 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225424292 HUEZPCYOWPQFEQ-JOCHJYFZSA-N 447.044 4.949 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 225631145 WSGRYGNLVXHXKW-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225700303 UKOPSYKPOBOSKN-OAQYLSRUSA-N 433.017 4.905 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1NC(C)=O 225878972 NINPLQRASSNBMV-HSZRJFAPSA-N 440.590 4.743 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(C(C)=O)c1 226274433 RBIJBDKXVBACBD-UHFFFAOYSA-N 427.092 4.675 0 40 IJAB O=C(CCc1ccccc1Br)NC[C@](O)(c1ccsc1)c1cccs1 238822135 CWZSRWAKKSFOBZ-IBGZPJMESA-N 436.396 4.557 0 40 IJAB COc1cc2c(cc1OC)[C@H](C)N([C@H]1CCCN(CC3=Cc4ccccc4OC3)C1)CC2 253589096 NBVUPDJCXYKTGR-CVDCTZTESA-N 434.580 4.563 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)[C@@H]2CC=CCC2)CC1 257221373 DOTMGAXBWNZINQ-HSZRJFAPSA-N 430.592 4.916 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2ccc(Oc3ncccn3)cc2)C1 257238951 HNFNZWTXTAACNP-SFHVURJKSA-N 444.560 4.833 0 40 IJAB Cc1cccnc1Nc1cccc([C@H]2CCCN(C(=O)CCN(C)c3ccccc3F)C2)n1 257289232 PXRJHEAZRDLDMZ-FQEVSTJZSA-N 447.558 4.900 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)COc3c(C)cccc3C)CC2)on1 257303450 SHHGAOLUEHLHSF-MEMLXQNLSA-N 448.567 4.834 0 40 IJAB CC(C)c1ncc(CNC[C@H]2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)CC2)cn1 257336539 YOWZENTZZLHTJF-XUTJKUGGSA-N 445.611 4.914 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)o2)c1 408647106 BAUWGQGYTVUHGP-UHFFFAOYSA-N 434.315 4.547 0 40 IJAB CCCNC(=O)CN1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 409210618 JUEZPXGKAHMZRZ-ATVHPVEESA-N 432.586 4.550 0 40 IJAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c1 409327516 KLGNGGQLIDUOCP-WQRHYEAKSA-N 446.322 4.767 0 40 IJAB O=C(CN[C@@H](Cn1ccccc1=O)c1ccccc1)N1c2ccccc2CCc2ccccc21 503260211 BTXGOEXOUJKXJC-VWLOTQADSA-N 449.554 4.643 0 40 IJAB Cc1ccc(C(=O)Nc2nc(-c3ccc4ccccc4n3)n[nH]2)cc1NC(=O)c1ccccc1 590405651 APXCPQYUBMWPDZ-UHFFFAOYSA-N 448.486 4.833 0 40 IJAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)CCc3ccc(F)cc3)CC2)cc(C)c1Cl 2037912216 HKUFZMVKFOUELW-XMMPIXPASA-N 433.951 4.851 0 40 IJAB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 873940 HAPOPWAVDUGIDT-UHFFFAOYSA-N 435.528 4.933 0 40 IJAB Cc1c(Cl)cccc1NC1=C(Cl)C(=O)N(Cc2ccc(Br)cc2)C1=O 938204 YUXILVYBWSNVSZ-UHFFFAOYSA-N 440.124 4.842 0 40 IJAB COc1ccc(-n2ncc3c(SCC(=O)Nc4cccc5ccccc45)ncnc32)cc1 1346639 GOJWAFQQXLZRQM-UHFFFAOYSA-N 441.516 4.708 0 40 IJAB CCN(CC)CCOC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1809210 PSBACLQEXUPRCT-UHFFFAOYSA-N 443.345 4.635 0 40 IJAB CCc1cc(=O)oc2c(C)c(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)ccc12 2114510 RMLFKCDGCNEORG-UHFFFAOYSA-N 443.540 4.900 0 40 IJAB biogenic COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(Oc3ccc(C)cc3)cc1)CC2 2208796 JQXGSSGMPSTIDS-UHFFFAOYSA-N 432.520 4.801 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4C)c3s2)CC1 2419803 DTQRZVWJEVUHBO-UHFFFAOYSA-N 446.576 4.675 0 40 IJAB O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1ccc(F)c(F)c1F 2636924 SUHDQDWAQWVEMV-UHFFFAOYSA-N 433.386 4.932 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 3062927 LZKZQEPVGVYEPX-NFJKTXFASA-N 444.328 4.585 0 40 IJAB biogenic CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc2ccccn12 3355266 AZIJYJUUUTXTTF-UHFFFAOYSA-N 432.299 4.707 0 40 IJAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1Br 3422393 SGCGUXNWDLVPSD-UHFFFAOYSA-N 439.265 4.682 0 40 IJAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)ccc1OCC(=O)NC(C)(C)C 3644685 HDAVVFIZHJVTTD-JZHSQQRGSA-N 428.617 4.827 0 40 IJAB CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 8396371 YMVTTWHBPPXFGP-YBFXNURJSA-N 439.924 4.990 0 40 IJAB COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 8959997 JIYLJPBMHRRHRP-UHFFFAOYSA-N 440.540 4.510 0 40 IJAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)c1ccc[nH]1 9255723 GZUICVWCZQGDPX-UHFFFAOYSA-N 438.940 4.862 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4C)nc3ccccc32)cc1 9375913 UXWJYZSKXXRITM-UHFFFAOYSA-N 443.528 4.528 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc(Cl)cc1 9536295 DWWJDSGZLOMNRI-GOSISDBHSA-N 446.935 4.647 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc2ccc(F)cc2s1 9781053 CDEJBXIJKGSIGP-OAHLLOKOSA-N 437.949 4.579 0 40 IJAB O=C(C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(Cc2ccccc2)CC1 9849379 MJRSWWWSOPDOSK-UHFFFAOYSA-N 446.422 4.550 0 40 IJAB Cc1ccc(-c2nc(CC(=O)Nc3cccc(Cl)c3N3CCOCC3)cs2)cc1 9906996 TYHSMNJQTSHINR-UHFFFAOYSA-N 427.957 4.790 0 40 IJAB Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003856 YETVOAJDJJYOSQ-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB COc1ccccc1-c1noc(CSc2nccn2-c2ccc(Br)cc2)n1 10885104 WKYOVZQPOHMPGH-UHFFFAOYSA-N 443.326 4.986 0 40 IJAB COc1cc(OC)c(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1Cl 11212412 VOGZVKTZQMBOQQ-UHFFFAOYSA-N 438.915 4.741 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C 12570934 JBPVZTXUGCZAHF-LBPRGKRZSA-N 428.847 4.577 0 40 IJAB Cc1cc(OCC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)c(C(C)C)cc1Cl 12786500 QMSPGDGONGCOJF-UHFFFAOYSA-N 444.959 4.734 0 40 IJAB COc1ccc(Cl)cc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12786771 MUJWFRLKCGEDNR-UHFFFAOYSA-N 435.229 4.732 0 40 IJAB O=C(CSc1ccc(-c2ccc3ccccc3c2)nn1)Nc1ccc2c(c1)OCCO2 12845655 LVOYLOHIKSYEGO-UHFFFAOYSA-N 429.501 4.799 0 40 IJAB COc1ccc(NC(=O)c2nnc(CSc3nc(C4CC4)nc4ccccc34)s2)cc1 12852575 VHQRVFWXJWWJQS-UHFFFAOYSA-N 449.561 4.912 0 40 IJAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3-c3nc4ccccc4s3)CC2=O)cc1 12853364 KBLIOUBAEGHTIH-MRXNPFEDSA-N 443.528 4.964 0 40 IJAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c3c2CCCC3)cc1OC 12881823 CCFRSYFVCOFFLZ-UHFFFAOYSA-N 436.577 4.582 0 40 IJAB Cc1csc(SCc2ccccc2C(=O)NCc2ccccc2Cn2cccn2)n1 12889361 XRTLEMFHRVUNGC-UHFFFAOYSA-N 434.590 4.919 0 40 IJAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 12935073 CAPSEJOYXSIYGM-UHFFFAOYSA-N 445.331 4.925 0 40 IJAB CCOc1ccc(Oc2ccccc2NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1 13007173 YDSJSFJFWGBSTF-UHFFFAOYSA-N 429.476 4.535 0 40 IJAB COc1cc(CN2CCC(C(=O)N3CCC[C@H](C)C3)CC2)ccc1OCc1ccccc1 13451791 ZJVZHYBZZUZOSW-NRFANRHFSA-N 436.596 4.745 0 40 IJAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13501100 HXLJHZQEEOIALV-JOCHJYFZSA-N 434.588 4.834 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cc(Cl)ccc1OC 14084718 INXCFCLNNRHLIU-UHFFFAOYSA-N 430.961 4.975 0 40 IJAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1 14399832 YRNGOXSAEQOQNG-UHFFFAOYSA-N 426.563 4.876 0 40 IJAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 17097875 KZHUXNJTPKEJJI-CQSZACIVSA-N 432.387 4.955 0 40 IJAB O=C(Cc1csc(-c2ccsc2)n1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 19202588 LPXHWCWXPZBCDE-UHFFFAOYSA-N 441.559 4.948 0 40 IJAB CNC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H](C)c2ccccc2)C1 19458971 QEWFJJWYNGJCJJ-SIBVEZHUSA-N 432.589 4.726 0 40 IJAB CC(=O)Nc1ccc(Oc2cc(C)nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)c2)cc1 19570283 RACTWUFHRGOPBP-LJQANCHMSA-N 430.508 4.556 0 40 IJAB Cc1nc([C@H]2CCN(C(=O)CC3CCCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19766166 LEIYATHAFWMGPU-SFHVURJKSA-N 440.975 4.977 0 40 IJAB Cc1nc([C@H]2CCN(C(=O)CCC3CCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19766183 VNJJDZAKLCRCNI-SFHVURJKSA-N 440.975 4.977 0 40 IJAB Cc1ncc(C(=O)NCc2ccccc2)c([C@@H]2CCCN2Cc2cccc3cccnc23)n1 19766677 GHQUNXZARSNVRC-DEOSSOPVSA-N 437.547 4.600 0 40 IJAB COc1cccc(-c2nnc(CSc3nnc(COc4ccc(Cl)cc4)o3)o2)c1 19929111 OVCIGWNRYLBYPX-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 20048313 YZANQWYITWNCMA-GOSISDBHSA-N 443.396 4.807 0 40 IJAB COc1ccccc1CN(C)C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 20460518 YLNCZHAVVXQVDP-SANMLTNESA-N 446.572 4.742 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(SC)cc2)n2c1nc1ccccc12 20638338 HFTXQAXZYZDQIE-LEWJYISDSA-N 437.565 4.674 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 20730404 KCRLNMHPOUXHHB-UHFFFAOYSA-N 448.950 4.957 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3scc(-c4ccc(Cl)cc4)c3S2(=O)=O)cc1 21729769 HAVBPHYDFNJLNM-UHFFFAOYSA-N 447.921 4.594 0 40 IJAB Cc1cccc(-c2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)c1 21801648 CXKBBGJYHVNGQH-UHFFFAOYSA-N 433.313 4.818 0 40 IJAB COc1ccccc1OCC(=O)N(C[C@H]1CCCO1)c1nc2c(C)ccc(Cl)c2s1 23108249 VBUYJTHEXDINQE-OAHLLOKOSA-N 446.956 4.858 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cccc(OCc2csc(C)n2)c1 25276562 LYBMTDKHMCEYJN-UHFFFAOYSA-N 438.509 4.726 0 40 IJAB CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1 32126364 NRYBTGFSFRACPW-UHFFFAOYSA-N 445.500 4.913 0 40 IJAB Cc1nc2cc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)ccc2o1 32819949 BLGKYQOZTMNONI-HXUWFJFHSA-N 444.516 4.659 0 40 IJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325619 QFZPCELKMPLYDI-OAQYLSRUSA-N 437.565 4.594 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 44899679 OUILVVNFPQQXSB-INIZCTEOSA-N 428.941 4.940 0 40 IJAB COc1ccccc1CN(C)C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1 48235213 KWZSJJDEJNMYDO-UHFFFAOYSA-N 443.499 4.814 0 40 IJAB CCN(CC)[C@H](CNC(=O)Nc1cccc(C(=O)N2CCCCC2)c1)c1ccsc1 48263476 SCHFTWSIFLSBOD-OAQYLSRUSA-N 428.602 4.579 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1C 57488376 VYBKHEXJSYZXSO-UHFFFAOYSA-N 429.611 4.805 0 40 IJAB Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3Cl)/c(=N/c3ccc(F)cc3)oc12 67342098 UOESFHPTHBUBRJ-VYIQYICTSA-N 437.858 4.906 0 40 IJAB O=C(c1cnc2ccccc2c1N1CCN(c2cccc(Cl)c2)CC1)N1CCCCC1 72328379 ISHNFDPRAAAPNM-UHFFFAOYSA-N 434.971 4.841 0 40 IJAB Cc1cc(-c2cncnc2[C@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)C2)on1 72334667 WSCZUHAWULUUDK-KRWDZBQOSA-N 436.943 4.921 0 40 IJAB Cc1cccc(CCN2C(=O)CCc3c(C)nc([C@@H]4CCCN(C5CCCC5)C4)nc32)c1 72380023 WSEUYOUHMHUULF-JOCHJYFZSA-N 432.612 4.737 0 40 IJAB Cc1ccc(C(=O)N2Cc3ccccc3O[C@@]3(CCCN(Cc4ccccc4)CC3)C2)cn1 72394488 MJQRYCCGJGNURH-MUUNZHRXSA-N 441.575 4.850 0 40 IJAB COc1ccc2nc(CN3CCC[C@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)ccc2c1 72398597 GJFHNYWRROEXLQ-CPJSRVTESA-N 446.595 4.754 0 40 IJAB Cc1noc(C)c1COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 89529458 DUHYCRRJRGVHNR-UHFFFAOYSA-N 430.570 4.970 0 40 IJAB O=C(Nc1ncc(Cc2ccccc2Cl)s1)[C@H](c1ccccc1F)N1CCOCC1 89814036 RSOHOQZATVIQFK-FQEVSTJZSA-N 445.947 4.538 0 40 IJAB COc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(OC(C)C)cc5)no4)c3CO2)cc1 97078103 QBOYPQBNCUKUOP-OAQYLSRUSA-N 432.480 4.667 0 40 IJAB CCCCCSc1nc2ccc(NCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 104213397 NTVUXMOOHULQEI-KODHJQJWSA-N 427.595 4.755 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 222385105 FEZLALJBDNCIGV-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 222399235 NIIDCXOIEIIMLD-JOCHJYFZSA-N 430.976 4.668 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 222842700 ZUIVTWGQCMJOIY-QFIPXVFZSA-N 430.976 4.613 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1Cl 223011132 GVZGLDNVDMNSPI-UHFFFAOYSA-N 435.933 4.637 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 223125245 OYONIZKZDAVMPM-OALUTQOASA-N 428.548 4.660 0 40 IJAB CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 223189881 JAVYJHONSRYNHO-DEOSSOPVSA-N 438.930 4.755 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223193331 UGHWJTPPRCWEOW-HXUWFJFHSA-N 430.976 4.570 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl 223327334 NZIGIVGWNJREAL-GOSISDBHSA-N 445.749 4.882 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1C 223432839 SYVVOWNVPGCREF-KRWDZBQOSA-N 434.989 4.541 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C 224583749 QSXLNDADNKTSNA-XMMPIXPASA-N 438.612 4.879 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224838915 MMTOIYRFBBHEMK-SFHVURJKSA-N 433.017 4.907 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225014372 ADSRHSLYBVTPBQ-LEWJYISDSA-N 426.626 4.869 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 225080274 JVWTZWDNVRZQPV-OALUTQOASA-N 430.976 4.668 0 40 IJAB COC(=O)c1cccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)c1C 225534335 HQRSTKCSRKNGRP-UHFFFAOYSA-N 438.524 4.986 0 40 IJAB C[C@@H](NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 225986678 HBPYWXIGIMYLEG-QGZVFWFLSA-N 442.968 4.585 0 40 IJAB COc1cc(CC(=O)N2CC[C@@H](Nc3cccc(F)c3)[C@@H](Cc3ccccc3)C2)ccc1O 257252730 JVYABRLLCLKWPR-XUZZJYLKSA-N 448.538 4.654 0 40 IJAB CN(CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccc1F 257270370 MTXLTOLDZUEUJH-QFIPXVFZSA-N 441.934 4.853 0 40 IJAB Cc1cc(Nc2ccc(F)cc2)cc([C@H]2CCN(C(=O)c3ccc4c(c3)OCCO4)C2)n1 257296733 REEBEHFULKMXLU-SFHVURJKSA-N 433.483 4.674 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1Cl 409028428 NVWCAPSLDCYRGQ-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)N3CCCCC3)c12 409123659 HZHBHZSMMVZVOA-MOSHPQCFSA-N 439.581 4.661 0 40 IJAB O=C(Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1)Nc1cccc(-c2cnn[nH]2)c1 541586109 MHQWNJOGJVWHNB-UHFFFAOYSA-N 437.459 4.651 0 40 IJAB C[C@@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)c1nccc(N)n1 1656002774 SAIRILDDKXBHNG-TZMCWYRMSA-N 428.631 4.920 0 40 IJAB CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 661455 TXOLLTXHZGYWAY-UHFFFAOYSA-N 441.380 4.595 0 40 IJAB CCc1c(C)sc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1C(=O)OC 721301 QFQIIGZYLSMCPZ-UHFFFAOYSA-N 431.366 4.839 0 40 IJAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1 992841 GDXTZWQPGDSKJQ-UHFFFAOYSA-N 442.920 4.662 0 40 IJAB COc1ccc(OC[C@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(C(C)(C)C)c1 1473564 VXWUZMLVWPMQJW-HXUWFJFHSA-N 447.019 4.516 0 40 IJAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1sc2ccccc2c1Cl 2616443 SDEXCCZWDCZKOX-UHFFFAOYSA-N 449.713 4.682 0 40 IJAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2c(NC(C)=O)sc3c2CCCC3)cc1 2621856 DKTZZFUPFWHBHB-CQSZACIVSA-N 428.554 4.894 0 40 IJAB CCCCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1cccs1 2644906 QLESIYPAIAOHCG-UHFFFAOYSA-N 444.578 4.970 0 40 IJAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 2662787 PJAHZOSWGJUUGR-UHFFFAOYSA-N 430.913 4.635 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3cccc(F)c3)c2cc1OC 2691226 JNISRTHHVQNBMW-UHFFFAOYSA-N 431.463 4.746 0 40 IJAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2703977 OJLSEXHOBUIQBH-DEOSSOPVSA-N 441.483 4.951 0 40 IJAB Cc1cnn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)c1 2731032 PJUBPTMNHMCCRH-UHFFFAOYSA-N 434.356 4.581 0 40 IJAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2NC[C@@H]2CCCO2)cc1 3229770 PCAILISKJLPQLG-KRWDZBQOSA-N 432.929 4.727 0 40 IJAB C[C@H](OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 3421256 VRXMSKADMMXGAI-ZDUSSCGKSA-N 443.286 4.803 0 40 IJAB COc1cccc(NC(=O)C2CCN(c3ccc(Sc4ccc(C)cc4)nn3)CC2)c1 8592483 GMIXTQRUORUQQL-UHFFFAOYSA-N 434.565 4.800 0 40 IJAB C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 8818263 PSCGFZKDBAPWLN-JUJSEWBNSA-N 445.563 4.529 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)N(C)Cc2ccccc2)nc2ccc(Cl)cc2c1=O 8893348 RQISMGBDVJMWDD-INIZCTEOSA-N 444.000 4.845 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N(Cc1ccco1)Cc1cccs1 9170738 ZHGQOXXUNLCZGY-HXUWFJFHSA-N 430.957 4.978 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1ccc2ccccc2c1 9462751 KPSXRMNAEOMWKG-MRXNPFEDSA-N 428.579 4.518 0 40 IJAB Cc1ccc(-c2nnc(S[C@@H](C)C(=O)NC[C@@H]3CCCO3)nc2-c2ccc(C)cc2)cc1 9516714 RNSSLXLVIQPNDP-RXVVDRJESA-N 448.592 4.598 0 40 IJAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCCOc1ccccc1F 9578840 DOHAFUOSNTWLEG-UHFFFAOYSA-N 445.494 4.555 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc4cc(C)ccc4[nH]3)n2)c1 9646880 SQTIQLYHQCMAMY-UHFFFAOYSA-N 440.550 4.743 0 40 IJAB CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nnnn2C2CCCC2)cs1 9764358 ZLBSKGOIOYLFQU-UHFFFAOYSA-N 434.978 4.875 0 40 IJAB C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)N1CC(=O)Nc2ccccc21 9789240 DVTZASDYVIUFSN-INIZCTEOSA-N 440.528 4.763 0 40 IJAB CCN(CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2c(Cl)cccc2s1 12140871 SJOIUDZNNQGGAB-UHFFFAOYSA-N 445.972 4.725 0 40 IJAB C[C@@H]1CN(Cc2csc(NC(=O)c3cc4c(s3)-c3ccccc3OC4)n2)C[C@@H](C)O1 12765121 FVTIPPYZIDPFLZ-ZIAGYGMSSA-N 441.578 4.626 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@H]1CCCN1C(=O)c1cccc(C(F)(F)F)c1 12898787 MNDQXSNPVCTNTR-MRXNPFEDSA-N 441.247 4.711 0 40 IJAB COc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1 13060767 GHIPUPRMEPXQIB-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCC[C@H]1c1cccs1 13072942 ACHCLOAEIFKPLR-FQEVSTJZSA-N 444.553 4.974 0 40 IJAB CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc(OC)cc2)cc1 13582428 GOKFRLRRWWQBJZ-UHFFFAOYSA-N 428.488 4.782 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NC(=O)Cc2coc3cc(OC)ccc23)c1 14242529 CWDKKCALYCAZNV-UHFFFAOYSA-N 430.460 4.884 0 40 IJAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1Cl 14944665 LBDQRHGNUCLLMK-UHFFFAOYSA-N 429.958 4.959 0 40 IJAB COc1ccc(NC(=O)[C@@]2(c3cccs3)CC(=O)N2c2ccc(C)c(C)c2)c(OC)c1 15413003 DWNMTEMRESOQMG-DEOSSOPVSA-N 436.533 4.653 0 40 IJAB COc1ccc([C@H]2CCCN2CC(=O)Nc2cccc(-c3csc(C)n3)c2)c(OC)c1 15518984 WOYMVQNVIPZXRF-JOCHJYFZSA-N 437.565 4.911 0 40 IJAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc21 17167111 ABOGTQCGOVHOQF-ODLFYWEKSA-N 439.924 4.990 0 40 IJAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1cncc(Br)c1 18004412 WPAQRLSBRBJMTD-UHFFFAOYSA-N 445.144 4.642 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc(C2CCN(C(=O)c3ccnn3C)CC2)n1 19691588 GKKWKWAMDRGTNA-UHFFFAOYSA-N 442.485 4.753 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)CCC3CCCC3)C2)nc2c1CCCN2Cc1ccccn1 19706529 UXCBJUYIJOXDIK-QFIPXVFZSA-N 447.627 4.809 0 40 IJAB CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(Oc2ccccc2)c1 20637531 ROZGUSSLRWGWCC-YADHBBJMSA-N 427.460 4.549 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1 21112405 HHDSJCZEPCTNCM-FOCLMDBBSA-N 445.519 4.667 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1 21935820 BICPQAZGWQKTDA-OALUTQOASA-N 438.528 4.591 0 40 IJAB CN(C(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C(c1ccccc1)c1ccccc1 24771631 GIKYVQMEPHPLIO-UHFFFAOYSA-N 425.532 4.651 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 25057384 NEFVJENMJQTFIQ-GOTSBHOMSA-N 434.923 4.977 0 40 IJAB Cc1cccc(CSc2ncc(Br)c(C(=O)NCc3ccccc3)n2)c1 28292419 LVMMTCWWTCVCBG-UHFFFAOYSA-N 428.355 4.770 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)c1 33498702 OXJPAMUXASFAID-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1NC(=O)c1ccc(Cl)cc1 33612515 KQKFJGSYBDBSPJ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1 39741615 ZJKOENYYWJTEFK-UHFFFAOYSA-N 439.314 4.770 0 40 IJAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(I)cc3C)CC2)cc1 39744431 IPZPMBZVFPTJJH-UHFFFAOYSA-N 448.348 4.759 0 40 IJAB CCCc1cc(=O)[nH]c(SCc2nc(-c3ccccc3OCc3ccccc3)no2)n1 44169549 WWZUHYGUBGTIOW-UHFFFAOYSA-N 434.521 4.644 0 40 IJAB Brc1ccc(-c2nnc3sc(-c4csc(Br)n4)nn23)s1 44902516 UQVJZVVEMGLNEG-UHFFFAOYSA-N 449.178 4.563 0 40 IJAB CC(C)CCn1c(SCC(=O)NCc2ccc(F)c(Cl)c2)nc2ccccc2c1=O 57472556 MRZWPUZSRZFLBU-UHFFFAOYSA-N 447.963 4.644 0 40 IJAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2ccc(N[C@@H](C)c3ccccc3)cc2)no1 58226931 VFLGTHSJFRUSKL-DLBZAZTESA-N 438.553 4.855 0 40 IJAB CC(=O)N1CCc2cc(C(=O)N3C[C@@H](C)CN(Cc4ccccc4)c4ccccc43)ccc21 72297032 AFUWKQTYMODCBN-FQEVSTJZSA-N 439.559 4.899 0 40 IJAB COc1cc([C@@H]2N(Cc3ccco3)C(=O)c3ccccc3N2C)c(Br)cc1O 83881765 DWYLYADWEVGONC-FQEVSTJZSA-N 443.297 4.547 0 40 IJAB O=S(=O)(Nc1c(Br)cccc1Br)c1ccccc1Cl 95944133 KLJLYPVFPYRHKT-UHFFFAOYSA-N 425.529 4.666 0 40 IJAB COC(=O)C[C@@H](c1ccccc1OC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116389 SJELBIRFBQWOTO-KRWDZBQOSA-N 446.455 4.575 0 40 IJAB biogenic COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(Cl)cc3F)n2)cc1F 98211453 QQDXJRUINZBDRU-UHFFFAOYSA-N 444.825 4.784 0 40 IJAB C[C@H](NC(=O)c1ccc2[nH]cc3c(=O)n(-c4ccc(Cl)cc4)nc-3c2c1)c1ccccc1 101282162 HBULTBMPNWNHTN-HNNXBMFYSA-N 442.906 4.963 0 40 IJAB O=C(Nc1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102084129 ZZTIUBVCIBVSPX-AJKYEQNVSA-N 434.495 4.650 0 40 IJAB Cc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 106119962 UMPHADCYMQWDRL-UHFFFAOYSA-N 449.919 4.576 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CCCN([C@H](C)c3nnc(-c4cccc(Cl)c4)o3)C2)nc1 106922161 QFHDBCCERPLQLG-WBVHZDCISA-N 425.920 4.505 0 40 IJAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)c(Cl)cc21 223348452 OADBPOBLNOGXCB-UHFFFAOYSA-N 446.937 4.737 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(C)c(C)c1 223484725 YRSXYIGCTPXFGH-SANMLTNESA-N 446.566 4.761 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C 223768613 RFJVZWFAPZJMLO-KRWDZBQOSA-N 430.976 4.570 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(Cl)c3C)c2)cc1 224039882 WCSNNENWZXJNPQ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 224552280 ORRNTTHFHBNTOB-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1F 224611850 BYVLPPVNAZPEMY-GOTSBHOMSA-N 430.508 4.894 0 40 IJAB Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 225878876 ZSJHYYQGTRANEW-UHFFFAOYSA-N 437.930 4.521 0 40 IJAB COc1ccc2cc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c(=O)oc2c1 226043469 MOTYRYAQWOBVRY-UHFFFAOYSA-N 433.847 4.938 0 40 IJAB COc1cc(C(=O)Nc2cc(N3[C@@H](C)CCC[C@H]3C)c(C)cc2N)cc(OC)c1OC 226331443 LNQPMHOSBCGKCK-IYBDPMFKSA-N 427.545 4.623 0 40 IJAB O=C(c1cncc(-c2cncnc2)c1)N1CCC(c2cccc(Cc3ccccc3)n2)CC1 257251554 JRFJNSXRUWVHBR-UHFFFAOYSA-N 435.531 4.544 0 40 IJAB CC(=O)N[C@]1(C)C[C@H](c2ccc(OC(C)C)c(Cn3cccn3)c2)O[C@@H]2C[C@H](C)CC[C@H]21 257261706 LIMIFMGXSFOGLA-CMLYAFSASA-N 439.600 4.880 0 40 IJAB COc1ccc(CCc2nc(N3CCCC[C@H]3Cc3ccccc3)ncc2C(=O)O)cc1 257339976 ZDZNKNNSYDLTPR-NRFANRHFSA-N 431.536 4.570 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 306143320 XYVXZDDSEFTJGE-UHFFFAOYSA-N 435.531 4.908 0 40 IJAB O=S(=O)(NC[C@@H](O)c1ccc(-c2ccsc2)s1)c1cccc(C(F)(F)F)c1 575609465 BXSZEIGUWSUDAV-CQSZACIVSA-N 433.498 4.507 0 40 IJAB CCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264868 RQJZJPSHPLGOII-BAMDZGJYSA-N 426.509 4.872 0 40 IJAB O=C(NS(=O)(=O)c1cnccc1Sc1ccccc1Cl)c1ccc(Cl)cc1 987824 OIRHWFNNSHOTTH-UHFFFAOYSA-N 439.345 4.658 0 40 IJAB CCOC(=O)c1cccc(NC(=O)CSc2nnc3c(C)cc4cc(C)c(C)cc4n23)c1 1223230 RYOOZDXQOOJPQB-UHFFFAOYSA-N 448.548 4.715 0 40 IJAB Cc1ccc(OCC(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1477086 BMVMRSOEYDEUQK-UHFFFAOYSA-N 429.925 4.758 0 40 IJAB aggregator COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C 2118279 RRHIZLCOQXUPFO-DHLKQENFSA-N 442.515 4.752 0 40 IJAB biogenic CCOC(=O)c1c(NC(=O)c2ccco2)n(-c2ccccc2C)c2nc3ccccc3nc12 2287263 UMSLVPCKSKHSMB-UHFFFAOYSA-N 440.459 4.904 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C)cc2)s1 2398221 BWJWVWSAKYULDZ-GOSISDBHSA-N 437.908 4.919 0 40 IJAB COc1ccc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3cc4c(cc3c2=O)OCO4)cc1 2688235 BRPBRJDWHFHBFB-UHFFFAOYSA-N 447.874 4.672 0 40 IJAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3c(Cl)cccc3Cl)nc2c1 3220398 LZUFBQPEAZCEHH-UHFFFAOYSA-N 445.349 4.659 0 40 IJAB COc1ccc(-n2nnnc2S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 3542847 RPFIDDHDTKUWEU-QHCPKHFHSA-N 441.516 4.869 0 40 IJAB COc1ccc(CN(C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c(OC)c1 3586115 WGBKODZDXBJSKD-UHFFFAOYSA-N 434.492 4.682 0 40 IJAB aggregator CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 9168249 KBZAFCQDTWBNKO-UHFFFAOYSA-N 442.990 4.610 0 40 IJAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(Cn2nnc3ccccc32)cc1 9208799 GNYJQUOYQWMRIK-UHFFFAOYSA-N 439.563 4.742 0 40 IJAB CC[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O 9260915 GFIMLZRVJLRYTD-BXUJETTOSA-N 428.485 4.678 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(OC)c1 9309522 IGJKGDQVCFVTFN-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(N2C(=O)CCC2=O)cc1 9404264 NEPKBEZRKMYOIM-UHFFFAOYSA-N 427.485 4.869 0 40 IJAB CCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)c1 9408947 PJXBAKDZVSGSIS-KBMIEXCESA-N 447.535 4.685 0 40 IJAB COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCc1ccccc1 9441463 ORRFPVFCOAFAGS-XMMPIXPASA-N 443.503 4.541 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc3c(C)cccc3s2)ccc1Cl 9460005 VUPLOKKNPWDBQL-UHFFFAOYSA-N 437.974 4.541 0 40 IJAB O=C(COc1ccccc1F)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518485 ZMSRQKBSRVUNJB-UHFFFAOYSA-N 448.406 4.570 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc1OC 9575850 JMHUHSITQPYMCV-UHFFFAOYSA-N 438.911 4.882 0 40 IJAB Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(C)c(Cl)c4)c3C)ns2)cc1C 9638712 WMTTYPXJDYDXLS-UHFFFAOYSA-N 438.944 4.925 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)c1 9954309 AXSLOHXOZVZJIZ-QHCPKHFHSA-N 436.508 4.865 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2ccc(OC)cc2)oc1NCc1ccc(F)cc1 12062841 OJBYABLJVKXBBI-UHFFFAOYSA-N 434.404 4.993 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c(Br)c1 12138042 SJYNLTDTZHPKKM-GOSISDBHSA-N 434.330 4.587 0 40 IJAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2nsc(Cl)c2Cl)C1 12238632 GCSPRERQMRINGL-CYBMUJFWSA-N 434.352 4.745 0 40 IJAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12 12342253 MRHNVKKYPVMZOT-UHFFFAOYSA-N 428.970 4.830 0 40 IJAB C[C@@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 12383210 RJVQLNZDMQEKTD-JPWHBISVSA-N 445.518 4.771 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCCCC3)c3ccccc3n2)cc1 12539890 LMOVZLJZIOMMFN-UHFFFAOYSA-N 432.520 4.858 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1Cc1ccco1 12678965 YFEHDQFAYRJZSG-UHFFFAOYSA-N 433.537 4.710 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 12852090 NRCPQHDMBDMJDP-IBGZPJMESA-N 436.581 4.896 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(C)cc1 12868560 AXNJFDZFGXXOAY-SFHVURJKSA-N 428.583 4.601 0 40 IJAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)Cn1nnc(-c2ccc(Cl)cc2)n1 12869952 UEBNCLMYFYMBRV-UHFFFAOYSA-N 444.326 4.567 0 40 IJAB O=c1[nH]c(SCCOc2ccc(Br)cc2)nc2sc3c(c12)CCCC3 13145458 CZKYWSSEMYTSJB-UHFFFAOYSA-N 437.384 4.797 0 40 IJAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cc(OC)c(Cl)cc2OC)CC1=O 13150056 FSDLJFJLUBFQJO-CABCVRRESA-N 430.932 4.862 0 40 IJAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500737 FEDGBAHDJAVMAQ-NRFANRHFSA-N 448.571 4.715 0 40 IJAB Cc1ccc(N2C(=O)C[C@H](Nc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1 13577292 WJGXPCBXJOSZGV-NRFANRHFSA-N 430.533 4.548 0 40 IJAB COc1ccc(CCn2c(C)c(C)c3c2ncn2nc(-c4ccc(F)cc4)nc32)cc1OC 13607162 SIKPAUBGGBPFTF-UHFFFAOYSA-N 445.498 4.762 0 40 IJAB O=C(CSc1n[nH]c2nc3ccccc3n12)Nc1nc(-c2ccc(Cl)cc2)cs1 13638505 JGKHRXVXTNLUMW-UHFFFAOYSA-N 440.941 4.718 0 40 IJAB Brc1ccc(OCc2nn3c(-c4ccc5ccccc5n4)nnc3s2)cc1 13729246 ITNLHTREPGHVGO-UHFFFAOYSA-N 438.310 4.743 0 40 IJAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)Oc1ccccc1 13850140 FDOUXYXNOIASKY-AWEZNQCLSA-N 446.960 4.831 0 40 IJAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3OC)n2CC)cc1 13871560 SVGSZYKZWDXSHC-INIZCTEOSA-N 440.569 4.740 0 40 IJAB COc1ccc([C@@H](NC(=O)COc2cccc(Br)c2)c2ccccc2)cc1 14071390 KABUPTZNLONZGJ-QFIPXVFZSA-N 426.310 4.742 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCCC2)cc1 14238990 OTGLDRVKAKXOSY-OAQYLSRUSA-N 425.916 4.571 0 40 IJAB Cc1ccccc1N1C[C@H](c2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)CC1=O 15922050 XPHZMYCIPASVBP-HXUWFJFHSA-N 432.568 4.511 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1OCC 17315526 AIAVEUBEAIJPJI-UHFFFAOYSA-N 434.492 4.922 0 40 IJAB COc1ccccc1CN1CC[C@@](Cc2ccccc2-c2cccnc2)(C(=O)NC(C)C)C1 19449550 LBYWRXVTYZKFRR-NDEPHWFRSA-N 443.591 4.717 0 40 IJAB COc1ccc(CN2CCC(c3nc4ccccc4cc3C(=O)N3CCCC3)CC2)cc1 19555000 DIYNVVCKRBFRLA-UHFFFAOYSA-N 429.564 4.859 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)C3CCCCC3)cc2)c1C 19558662 XFZDTPVTLCHIKK-UHFFFAOYSA-N 433.556 4.678 0 40 IJAB COc1cccc(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)c1 19694421 JSWMILLCHRTIBY-JOCHJYFZSA-N 434.515 4.725 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)CCc3ccccc3F)C2)ncc1C(=O)Nc1ccccc1 19765159 RJXZVHKINCWALK-FQEVSTJZSA-N 446.526 4.515 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(CC)cc1)S2 20445890 VNYVDCVYVAETGH-PMACEKPBSA-N 441.988 4.844 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 20452040 QPEZTFHQKARITK-RUZDIDTESA-N 448.588 4.607 0 40 IJAB CC(=O)N(c1cccc(C)c1)c1nc(CN2c3cccc4cccc(c34)S2(=O)=O)cs1 23200088 HHFDOVGANPPWDA-UHFFFAOYSA-N 449.557 4.998 0 40 IJAB O=C(CCc1ccsc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 24132516 LDWYKOGVEDPVDA-UHFFFAOYSA-N 426.532 4.893 0 40 IJAB COc1ccc(NC(=O)c2nnc(COC(=O)c3sc4ccccc4c3C)s2)cc1 24776279 YESVMWIPXXMXIK-UHFFFAOYSA-N 439.518 4.679 0 40 IJAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1cccc(Nc2ncccn2)c1 24871228 IYDGNYVEVBLTMX-UHFFFAOYSA-N 439.523 4.766 0 40 IJAB O=C(/C=C/c1cc2ccccc2[nH]c1=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 32752866 RBRVSKBDPXQBLC-NJPXVUIWSA-N 432.523 4.955 0 40 IJAB O=C(Nc1ncc(Cc2ccccc2)s1)c1ccccc1SCC(=O)N1CCCC1 32988432 MRSQBQUTJQPAPU-UHFFFAOYSA-N 437.590 4.701 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CCCCCCC1)CC2 38306317 JUDKCNUPDLCOON-DEOSSOPVSA-N 428.598 4.506 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39750963 IRGYYXZECOCDQB-MRXNPFEDSA-N 445.966 4.858 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1 44803847 OALCWRKYVSAWEU-SFHVURJKSA-N 438.959 4.605 0 40 IJAB CC[C@@H](NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(OC)c(OC)c1 44856846 KLFDLRGMHZMKLF-OAQYLSRUSA-N 448.966 4.976 0 40 IJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 44900004 IOJQXAHTULYWHX-OXQOHEQNSA-N 432.973 4.758 0 40 IJAB Cc1ccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)c(C)o2)cc1 45972133 WFRKBZOGJJBGHC-UHFFFAOYSA-N 435.534 4.710 0 40 IJAB CSc1cccc(NC(=O)Cn2c(=O)cc(-c3nc(C(C)C)no3)c3ccccc32)c1 49401292 WEUONKWPWZVDKH-UHFFFAOYSA-N 434.521 4.536 0 40 IJAB COc1ccccc1Cc1cc(C)nc([C@H]2CCCN(C(=O)Cc3csc(C)n3)C2)c1 72354121 WSDYHJUUPHUZCP-NRFANRHFSA-N 435.593 4.703 0 40 IJAB CNc1nc(C)c(C(=O)N2CCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C2)s1 72391996 LPEFANJGTTUMOF-UHFFFAOYSA-N 438.500 4.834 0 40 IJAB COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc2nc(C)sc2c1 72397004 HJCISGGHOJYTSK-IBGZPJMESA-N 432.549 4.666 0 40 IJAB O=C(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)C(c1ccccc1)c1ccccc1 77100038 ILSHIFMUMWJKDV-UHFFFAOYSA-N 449.558 4.574 0 40 IJAB C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1CC[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 95995158 UUAPHMQOSYIGMQ-INMHGKMJSA-N 428.495 4.646 0 40 IJAB O=C(NCCc1ccccn1)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1 96154479 YYILOLPQVJAMGI-UHFFFAOYSA-N 426.501 4.986 0 40 IJAB O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1cccc(Cl)c1 101095115 BTIDTBXGRIZEBN-UHFFFAOYSA-N 432.929 4.992 0 40 IJAB CCOc1cc(C(=O)Nc2cc(C)ccc2C)cc(I)c1OC 107749501 PXSLRROQDHQVFM-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB O=C(O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 113884067 VDLBBHQQHAWLAK-UHFFFAOYSA-N 429.108 4.580 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cc(C)cc(C)c2)cc1 197668692 ZABCIVCEISBERW-UHFFFAOYSA-N 428.598 4.646 0 40 IJAB CCOc1ccc(CCCNC(=O)COc2ccc(Cl)cc2Br)cc1 218857409 JRCNAEUCLJFPTC-UHFFFAOYSA-N 426.738 4.629 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 220355418 PJENNIIVBMUTEQ-NSHDSACASA-N 435.760 4.748 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 222652139 XOZWRNFAZMKUDA-NRFANRHFSA-N 434.552 4.530 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1 222762364 QBKZQISIMWFSLR-INIZCTEOSA-N 437.367 4.624 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(Cl)ccc2C)o1 223030559 FBFDXVZWAJEBPS-RTWAWAEBSA-N 427.957 4.922 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 223081150 XPRQODADMZLFPV-OALUTQOASA-N 430.976 4.668 0 40 IJAB O=S(=O)(Nc1cccc(OCCc2ccccc2)c1)c1ccc(Br)cc1 223642277 QDXPRWQWSSLFTK-UHFFFAOYSA-N 432.339 4.871 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1Cl 224030614 YTPHWGMSDMVDQR-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB Cc1cc(C(=O)N[C@H](C)c2ccccc2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224214889 HWMAJSNVVXEUKG-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](C)c3ccccc3)c(Cl)c2)cc1 224404387 FGNAAOOYFJGQLN-QGZVFWFLSA-N 442.968 4.983 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 224556508 LXQVQAIHJVJMPH-OAQYLSRUSA-N 449.016 4.525 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1 224817832 PICPONVCUBFPLF-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccccc2Cl)cc1 226031036 KTYSZWQGPYQXOZ-UHFFFAOYSA-N 442.968 4.502 0 40 IJAB COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)C4(c5ccc(C)cc5)CCOCC4)C[C@@H]32)c1 257238285 HKHQXZAVXWJDLS-JQYIIUTOSA-N 433.592 4.779 0 40 IJAB COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)C(C)C)cc2c1OCCCO2 257293554 QQARRBZAOKGXMV-UZRWXBDWSA-N 443.584 4.511 0 40 IJAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 409172791 LJZQODMKPRSSAO-AWNIVKPZSA-N 430.888 4.932 0 40 IJAB O=C1S/C(=C\c2coc3ccccc3c2=O)C(=O)N1Cc1cccc(Br)c1 409378422 OZKSWBMLUGEVHD-MFOYZWKCSA-N 442.290 4.792 0 40 IJAB CN(CCOc1ccc(OCc2ccccc2)cc1)C(=O)c1cc(O)nc2ccc(F)cc12 523140552 YLAZSUPOMWCPOY-UHFFFAOYSA-N 446.478 4.810 0 40 IJAB O=C(Nc1nc2cc(F)c(Br)cc2s1)[C@@H]1CCOc2c(F)cccc21 1528762510 ZAQMGUBLUOFDDC-SECBINFHSA-N 425.254 4.842 0 40 IJAB CC(C)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](Oc4cnccn4)CC3)ccn2)cc1 1558088289 IMNIKWRWUPXOGN-AQYVVDRMSA-N 432.524 4.907 0 40 IJAB Cc1ccccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 705665 OUSONFSVSWXGSL-DEOSSOPVSA-N 427.504 4.953 0 40 IJAB COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C)cc4)c2=O)C(=O)CC(C)(C)C3)cc1 809722 NXOSQOKHDCIBCX-UHFFFAOYSA-N 430.504 4.562 0 40 IJAB Cc1cc2nnc(SCC(=O)Nc3ccccc3Br)n2c2ccccc12 887630 PMWIPAPQZOOVCP-UHFFFAOYSA-N 427.327 4.684 0 40 IJAB CCOc1ccc2nc(Cl)c(CN(Cc3ccc(OC)cc3)C(=O)N(C)C)cc2c1 1367862 FUGHQOHZTOHDAU-UHFFFAOYSA-N 427.932 4.979 0 40 IJAB COCCOC(=O)c1c(C)oc2ccc(OCc3cc(=O)oc4cc(C)cc(C)c34)cc12 2092707 BXFJXLFNBSOBEQ-UHFFFAOYSA-N 436.460 4.847 0 40 IJAB biogenic CCCn1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc3cc(C)ccc3nc21 2389276 XIAPSWMZRPEWPW-UHFFFAOYSA-N 434.496 4.581 0 40 IJAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(F)cc1 2424026 DJMQBQKPNXIQDR-FQEVSTJZSA-N 429.875 4.946 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccn1 2445334 LGSFINSFJXJBBR-UHFFFAOYSA-N 431.521 4.883 0 40 IJAB Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1 2796047 KKLSNDFCDWPGBT-LLVKDONJSA-N 443.832 4.522 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCCCC3)c3nc4ccccc4nc23)cc1 3169345 DVWFLRNKWCZGHW-UHFFFAOYSA-N 434.565 4.888 0 40 IJAB CC[C@H](C)c1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)cc1 3314821 RNEZDKGISILZLQ-KRWDZBQOSA-N 444.528 4.762 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 3391748 WPPAFRKNKDSQIE-UHFFFAOYSA-N 441.881 4.956 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)NCc2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 7652430 JHYNEZUAKJNQGI-JTHBVZDNSA-N 428.960 4.745 0 40 IJAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1 8586919 JKUXGNLGUJDNLZ-UHFFFAOYSA-N 443.459 4.632 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccccc3C)sc2c1 8903284 RTJAOKBMGZYXSK-UHFFFAOYSA-N 427.551 4.688 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3c(c2)N(CC)C(=O)C(C)(C)CO3)cc1OCC 8959476 YZTRLMIXFDNVIM-UHFFFAOYSA-N 426.513 4.508 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc2Oc2ccccc21 8961173 WSDADFHYGPAEIX-UHFFFAOYSA-N 426.469 4.540 0 40 IJAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)CCc4ccccc4)ccc3n2C)n1 8991285 WQGOPFRCQWBIOU-UHFFFAOYSA-N 431.565 4.844 0 40 IJAB Cc1cc(C)n(CCCNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1 9245697 HUGYKXFLNJEQQZ-UHFFFAOYSA-N 445.592 4.856 0 40 IJAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc(CSc2ccccc2)s1 9489234 ZCIJQNOQYYMEFO-UHFFFAOYSA-N 448.957 4.703 0 40 IJAB CCc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NCCCOC)[nH]2)cc1 9674162 DZJMSFKPURWYBC-UHFFFAOYSA-N 427.545 4.690 0 40 IJAB Cc1nc(-c2ccccn2)sc1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9711971 WMQDZEYWKXVDMS-UHFFFAOYSA-N 430.537 4.751 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCC(=O)c3cc(C)ccc3OC(F)F)o2)c1 9963544 RCRLEYPTOFYWMM-UHFFFAOYSA-N 436.436 4.639 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nc2sc(C)c(C)c2c1=O 10023873 PNBUMJZCLNKQFJ-ZDUSSCGKSA-N 447.626 4.695 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 10812348 VEXVRBJOBXYMST-QGZVFWFLSA-N 434.970 4.737 0 40 IJAB CCOc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1O 12063450 UFBOQZJECCYPHF-DEOSSOPVSA-N 445.475 4.533 0 40 IJAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)c3ccc4c(c3)CC(=O)N4C)n2n1 12569528 IYXLUDXQIVKHQM-UHFFFAOYSA-N 442.544 4.507 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2c(C)cccc2C)o1 12871418 PRSGCIXVFNBVNT-NRFANRHFSA-N 438.553 4.503 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN(c3cc(-c4ccccc4)nc4ncnn34)C2)c(C)c1 13085977 QUSXMRXCSAMJGM-OAQYLSRUSA-N 440.551 4.572 0 40 IJAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(C(=O)Nc2ccccc2F)C1 13565160 CCIVGUDZWKYQIY-KRWDZBQOSA-N 425.533 4.658 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 14122996 NKLZFSSKUCNHGP-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)COc2ccc3ccccc3c2Br)c1 14275389 KOWPIKAEOGQNAE-CQSZACIVSA-N 444.325 4.876 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)c1 14396950 RXIUNKMYANFRCH-UHFFFAOYSA-N 438.549 4.902 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1C(=O)N1CCC(C)CC1 14400367 PRTNAYLIYSTAPD-UHFFFAOYSA-N 438.549 4.521 0 40 IJAB C[C@H](NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(Cl)cc1Cl 15760462 RZKZKKDXSQLTON-LBPRGKRZSA-N 435.332 4.533 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o2)c1 15975039 OQJVTCRXPOLWCP-QGZVFWFLSA-N 434.562 4.639 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)c1 17098432 BXRUEAXFOKARPJ-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 17919601 YHWRGPPHBFCXQM-ZRBLBEILSA-N 448.906 4.790 0 40 IJAB Cc1ccc(OCc2nc(C)c(C(=O)OCc3cc(=O)oc4cc(O)ccc34)s2)cc1 18391540 SIHFNSIQPLKLAM-UHFFFAOYSA-N 437.473 4.508 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19331954 PUFMBDABYQDWPO-NRFANRHFSA-N 439.494 4.760 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCC2)C1 19448741 JQPDCEQZUOJOAQ-MHZLTWQESA-N 433.596 4.615 0 40 IJAB Cc1noc2nc([C@@H]3CCCN(C(=O)c4cc(C(C)(C)C)nn4C)C3)cc(C(F)(F)F)c12 19564065 GCQUMRVCFVINKX-CYBMUJFWSA-N 449.477 4.601 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CC)ccc2Cl)cc1Cl 19631279 JEEJWWMDEUXNTJ-UHFFFAOYSA-N 440.352 4.867 0 40 IJAB COc1cc(NC(=O)COc2ccc(C(C)C)cc2)ccc1N1C(=O)c2ccccc2C1=O 19640530 UFZQBVNYQINDMS-UHFFFAOYSA-N 444.487 4.637 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCCc4ccccc43)c2)CC1 20111187 YJWDZKPBAFXGPK-JOCHJYFZSA-N 447.000 4.568 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c1 22973135 CCBFUEBAWOKBSE-UHFFFAOYSA-N 443.912 4.640 0 40 IJAB COc1ccc(-c2ccc(CCC(=O)NC[C@@H](c3cccc(OC)c3)N3CCCC3)o2)cc1 27342211 VUBFNENKZRSCQS-VWLOTQADSA-N 448.563 4.850 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(=O)Nc1cc(C(C)(C)C)no1 28730312 JVNQFBNEWSLNEO-UHFFFAOYSA-N 443.979 4.558 0 40 IJAB O=C1Nc2c(Cl)cccc2[C@@]12CC(O)=Nc1c2cnn1-c1ccc(C(F)(F)F)cc1 32069667 BIPGBHRYEPIXRE-LJQANCHMSA-N 432.789 4.774 0 40 IJAB Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1cc(Br)ccc1F)CC(O)=N2 32101001 OVMMDXWEQLLMBR-NSHDSACASA-N 436.672 4.649 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)s1 32724081 LSAYWTSOWMILMY-UHFFFAOYSA-N 433.558 4.969 0 40 IJAB COc1ccc(-c2nsc3c(SCC(=O)Nc4ccc(F)cc4)ncnc23)cc1 35289485 SVZRZQUZOJNYKD-UHFFFAOYSA-N 426.498 4.632 0 40 IJAB CC(C)(C)OC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)OCc1ccccc1 38428443 UCDCJTVXSPRRAP-LBPRGKRZSA-N 429.357 4.754 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N[C@H](C)c3ccccc3)c2)cc1 38755854 CSVUMNJZEMCHMI-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1nnc(Sc2nc(CSc3ccccc3)nc3sc4c(c23)CCCC4)n1N 40024889 QDNIJRMBATYWDW-UHFFFAOYSA-N 440.623 4.627 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)c1 59843166 VADJNSXQARMEHO-UHFFFAOYSA-N 427.309 4.607 0 40 IJAB Cc1cccc([C@H](CNC(=O)C[C@@H](C)c2ccc(C(F)(F)F)cc2)N2CCOCC2)c1 60034522 XBMAACXOPYQBFL-GCJKJVERSA-N 434.502 4.697 0 40 IJAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCCc2cccc(OC)c21 62581128 LLEQDEKUGWBXTB-UHFFFAOYSA-N 431.414 4.501 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(-n3ccnc3)c1)CC2 72287246 JWTMERIPPDKNCJ-DEOSSOPVSA-N 445.544 4.739 0 40 IJAB CC(=O)Nc1ccc(CN2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)cc1 72372033 BGWWDXRHYWIBED-MHZLTWQESA-N 447.623 4.728 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)c(C)c1 101223327 MJRFWFVTWDACHE-ZRBLBEILSA-N 434.442 4.633 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222773046 LHERGLXJKXPGFP-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 223256759 WFRUOWYXHRBHST-MHZLTWQESA-N 442.603 4.931 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1-c1nccs1 223525681 VSKPHVMFZYVOQB-SFTDATJTSA-N 446.605 4.513 0 40 IJAB CCc1ccc(OCC(=O)NCCOc2ccc3ccccc3c2)c(Br)c1 223613985 BRQAAKPZILYEEH-UHFFFAOYSA-N 428.326 4.739 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223685012 ONBSKNXARHXEPQ-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 223809456 DBYNLRGPBLCBJE-QFIPXVFZSA-N 430.589 4.783 0 40 IJAB CSc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)c1 224119181 FQLKFEZXBMRUQJ-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 224564957 VMCYAVSDKXQWSM-QHCPKHFHSA-N 442.987 4.757 0 40 IJAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 224893848 RLAHCVCNUKYMNX-HXUWFJFHSA-N 442.559 4.944 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225611759 WJXGKRJXKCHTDV-UZLBHIALSA-N 434.939 4.580 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc5sncc5c4)ccc32)cc1 225845942 XIUCHZWWLLSMNW-UHFFFAOYSA-N 449.557 4.608 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCCN1Cc1ccc2ccccc2n1 257253654 JZSXPEZWZHVIMT-VWLOTQADSA-N 439.563 4.957 0 40 IJAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)C3(c4ccccc4)CCOCC3)n2)c1 257274414 NKZRFZLWAQHVDC-AREMUKBSSA-N 441.575 4.788 0 40 IJAB Cc1ccc(Oc2ccccc2C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1 257289947 QAWMWMGVCFZANY-UHFFFAOYSA-N 446.322 4.669 0 40 IJAB CC(C)n1nccc1C(=O)N1CC2(CO[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C2)C1 257329362 XJQGJXFHKKFKQQ-FXAWDEMLSA-N 429.948 4.508 0 40 IJAB COc1ccc(CCc2nc(N3CCCC[C@@H]3Cc3ccccc3)ncc2C(=O)O)cc1 257339977 ZDZNKNNSYDLTPR-OAQYLSRUSA-N 431.536 4.570 0 40 IJAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1cccc(Br)c1 408563646 VZWNFAVSPBBMSD-UHFFFAOYSA-N 447.716 4.972 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)NCC(C)C 408596366 ULTFMDOTASKSSE-UHFFFAOYSA-N 448.894 4.854 0 40 IJAB CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1 408998391 LRJQFIJKACYJJS-CYFREDJKSA-N 436.577 4.994 0 40 IJAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)c1 409353121 HAUWTNFWELCIAV-LICLKQGHSA-N 445.338 4.741 0 40 IJAB CCCCCC(=O)N1CC[C@H]2CC(=O)Nc3cc(C(F)(F)F)ccc3OCC[C@H]2C1 1534646157 CSSILUGDIROYQD-HOTGVXAUSA-N 426.479 4.862 0 40 IJAB CC(C)CN(Cc1ccccc1Br)S(=O)(=O)c1cccc2ccncc12 1561352880 MGDBEHURGCTFCT-UHFFFAOYSA-N 433.371 4.844 0 40 IJAB c1ccc(N(c2ccccc2)c2nc(N3CCCCCC3)nc(N3CCOCC3)n2)cc1 625940 VWFMXOAOEWZQCH-UHFFFAOYSA-N 430.556 4.558 0 40 IJAB biogenic CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccncc2)cc1 664131 XGBUWAUSFXICIY-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB CC(C)CNC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845183 JBOZCAZEFOBKNQ-UHFFFAOYSA-N 441.251 4.563 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)cc2c1 1224124 KAGHANIWZJUGJI-HXUWFJFHSA-N 441.984 4.868 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)nnc1-c1cccs1 1342489 WKCHOXFSXIIRFP-UHFFFAOYSA-N 443.598 4.742 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1357187 JRQWFWQRFPOLPL-HSZRJFAPSA-N 442.544 4.551 0 40 IJAB Cc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)cc3[nH]c2=O)c1 1358611 IZEYGQUHLYKGPD-UHFFFAOYSA-N 440.499 4.716 0 40 IJAB Cc1ccc2cccc(OCc3nnc(SCC(=O)c4ccc(Cl)cc4)n3C)c2n1 1454315 LBBPCJNZUWOXPZ-UHFFFAOYSA-N 438.940 4.879 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)ccc1F 3023395 GWXWZLBRLMEMBQ-DJJJIMSYSA-N 438.952 4.897 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(CC(F)(F)F)c3C)o2)cc1 3420710 KPRIXAJJQHEHOP-UHFFFAOYSA-N 425.432 4.701 0 40 IJAB CC1(C)SC(=S)N(CCc2ccccc2F)[C@@H]1N(O)C(=O)NC1CCCCC1 4732498 QKIXTBHDGQCANK-QGZVFWFLSA-N 425.595 4.540 0 40 IJAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810268 VHOVLISXQOHEEV-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCC[C@@H]2CCCC[C@@H]21 8923003 DUVBTSXVCLWYQJ-UNMCSNQZSA-N 447.608 4.662 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 9209854 SOBHCIWKRNGJGB-SQJMNOBHSA-N 444.487 4.733 0 40 IJAB Cc1cc(CSc2ncccc2C(=O)Nc2ccnn2Cc2ccccc2Cl)no1 9223045 UFBZLWGMNJPHIE-UHFFFAOYSA-N 439.928 4.821 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(C)c1C)S2 9239588 DTMMJUMCBYNLAO-FGZHOGPDSA-N 435.597 4.808 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9516687 YIVXOKFXLFYLPO-QFIPXVFZSA-N 434.492 4.619 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(-c2ccco2)nc2ccccc12 9544314 QVUCBCTWQXUWAT-UHFFFAOYSA-N 447.516 4.532 0 40 IJAB Cc1cccc(-c2nc3scc(CCNC(=O)c4cccc(Br)c4)n3n2)c1 9568878 WRLSEGLYKNNDHX-UHFFFAOYSA-N 441.354 4.501 0 40 IJAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)c(OC)c1 9584312 WBDWWLIHOUDVNA-FYWRMAATSA-N 433.460 4.691 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(F)cc2C)nc2c(oc3ccccc32)c1=O 9751778 XRPVFDJQFDBDJD-UHFFFAOYSA-N 425.485 4.731 0 40 IJAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccccc1OC(=O)c1ccc2c(c1)OCO2 10041799 MIMJFKWOGQUZBA-WQRHYEAKSA-N 447.830 4.632 0 40 IJAB O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(Br)o1 10186592 IUVYTNJABKACON-UHFFFAOYSA-N 427.302 4.742 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@@H]2CCCN(C(=O)c3nsc(Cl)c3Cl)C2)n1 12088622 GRHWHPNTGLVRSY-CYBMUJFWSA-N 434.352 4.630 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1C 12637167 SPQDXZCGDWASDI-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1 12678839 HXYWGWQQXLQWGZ-INIZCTEOSA-N 448.906 4.714 0 40 IJAB CCOc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 13647632 AHIZIJMELVUYEH-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SC[C@@H]1CCCO1)O[C@@H](C)C2 14128595 VPVUECPBQDGVFM-LPHOPBHVSA-N 427.566 4.610 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)cc2)n1 14498791 GTJHVTVFWGZNFO-FQEVSTJZSA-N 432.549 4.925 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3)c2)cc1 15990201 PKKIPBGTSFMWJS-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB COc1ccc(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)c(OC)c1 16363491 VAYMGHQLIAEEGF-UHFFFAOYSA-N 439.475 4.578 0 40 IJAB CCCCOc1ccc(C(=O)N2CCN(c3nc(C)cc(Nc4ccccc4)n3)CC2)cc1 17270665 WVXZBTWLHRKCQQ-UHFFFAOYSA-N 445.567 4.670 0 40 IJAB CCOc1cc([C@@H]2N[C@H](c3ncccc3C)Cc3cc(OC)c(OC)cc32)ccc1OC 19532167 OJEUOLVCSUJYBO-FNZWTVRRSA-N 434.536 4.791 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CCSCCC(=O)N[C@@H](C)CCc1ccccc1 19632527 WGIPTKISAGOHBN-VXKWHMMOSA-N 440.653 4.775 0 40 IJAB Cc1ccc2c(c1)cc(C(=O)N1CCC[C@H]1c1ccc(C(=O)Nc3nccs3)cn1)n2C 19708155 UJCUHJOUTVYMKW-FQEVSTJZSA-N 445.548 4.568 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 21783020 BIASVVJIUBJTKW-XXBNENTESA-N 433.504 4.533 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2cccc(C)c2)cc1 22316513 KUEOJZFMPPHGLM-VWLOTQADSA-N 448.588 4.693 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(F)cc3)cc2)S(C)(=O)=O)c1 22526509 WTWONEXLHHCFOD-GOSISDBHSA-N 440.540 4.591 0 40 IJAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@@H](O)COc1ccc(Cl)cc1Cl 24757469 HQKZAXFRQNDIMQ-OAHLLOKOSA-N 447.343 4.872 0 40 IJAB CCOc1cc(/C=C2/NC(=S)N(c3ccccc3OCC)C2=O)ccc1OC(C)C 26532509 CTZKGVWTZVNFTL-GHRIWEEISA-N 426.538 4.533 0 40 IJAB O=C(COc1ccc2ccccc2c1Br)NCc1nc2ccccc2s1 29735651 TYWMQZNFBLSNAW-UHFFFAOYSA-N 427.323 4.907 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NC[C@@H](O)c1ccc(F)c(F)c1 31297228 RDASGOWMFVILDL-HXUWFJFHSA-N 447.279 4.561 0 40 IJAB CCOc1ccc(NC(=O)COc2cccc(-c3nc(-c4ccc(OC)cc4)no3)c2)cc1 33012392 BZPCIHDSWXBCHA-UHFFFAOYSA-N 445.475 4.828 0 40 IJAB O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 33524082 UTQIYVAXUZKGSW-DZGCQCFKSA-N 429.303 4.675 0 40 IJAB COc1ccc(Cl)cc1NC(=O)N1CCC[C@H](c2nnc(Cc3ccc(F)cc3)o2)C1 35596963 RFULALDIMOFJKD-HNNXBMFYSA-N 444.894 4.873 0 40 IJAB CCn1nc(C)c2c(C(=O)NC[C@H](C)Cn3nc(C)cc3C)cc(-c3ccc(C)cc3)nc21 36613451 AGQGUVSYVUGQRJ-KRWDZBQOSA-N 444.583 4.614 0 40 IJAB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)NC[C@H](C)Cn3cc(Cl)cn3)c12 36616143 YJSZGFHQCNBLJM-HNNXBMFYSA-N 448.958 4.522 0 40 IJAB COc1cc2c(cc1NC(=O)N1CCN(C(=O)c3ccccc3)CC1)oc1ccccc12 40097950 PAUVCKUPXHAHMK-UHFFFAOYSA-N 429.476 4.585 0 40 IJAB Cc1ccccc1C[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 40155937 VJMHNEDMCONXOI-MBSDFSHPSA-N 445.588 4.626 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)Cc1ccc(S(=O)(=O)N2CCCC2)o1 58010124 ZPOSITBJVUVONB-UHFFFAOYSA-N 434.945 4.610 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1 64942944 YVNDLXWFCSDLEG-UHFFFAOYSA-N 441.984 4.563 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2NC(=O)OC(C)(C)C)cc1 72214416 YZFQXONQWGMUTK-LJQANCHMSA-N 431.558 4.653 0 40 IJAB O=C(Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)C1CCN(Cc2cccnc2)CC1 72294937 GONLOGFWKGOXDF-UHFFFAOYSA-N 429.499 4.615 0 40 IJAB COc1ccc(-c2nnc(N3CCC(NC(=O)OC(C)(C)C)CC3)c3ccccc23)cc1 96006374 FEEONWHBLILKAP-UHFFFAOYSA-N 434.540 4.799 0 40 IJAB Cc1cc(S(=O)(=O)N2CCC(Oc3ncccc3Cl)CC2)c(Cl)cc1Cl 96024878 XHMFDRXEPPQOIF-UHFFFAOYSA-N 435.760 4.582 0 40 IJAB CN(C)C1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccccc5)ccc34)s2)CC1 96154511 UZMLEICKSFCSKB-UHFFFAOYSA-N 432.549 4.785 0 40 IJAB CC(=O)N1CCC2(CC1)C[C@@H](CC(=O)N[C@H]1CCCc3ccccc31)c1ccccc1O2 96156854 MLMZAQQDVHZGOO-QPPBQGQZSA-N 432.564 4.518 0 40 IJAB CCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 102739548 BVWGGNMNALAHCY-XPWALMASSA-N 448.906 4.790 0 40 IJAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N(Cc1ccccc1)Cc1ccccc1 219981529 GBAMKBNZPBQKMW-UHFFFAOYSA-N 448.588 4.704 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1 222485735 GXXZSEWFIVPHQE-CPJSRVTESA-N 438.612 4.912 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222852622 ZMSHTNLRRSRYFM-GOSISDBHSA-N 430.976 4.668 0 40 IJAB COc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1 223287049 AXARLMFMVQMAPJ-XLNRJJMWSA-N 434.561 4.585 0 40 IJAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223497955 AMMCTMRTEQFBCW-DEOSSOPVSA-N 438.930 4.928 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 223632269 WTALOUHWTMWFQD-QFIPXVFZSA-N 442.625 4.900 0 40 IJAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 223786050 RRLQZAANHCCZDK-DNQXCXABSA-N 441.560 4.843 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2C)cc1 224222354 PGJBYOGBUPHRDY-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CC(C)c1ccc(OCC(=O)NCCOc2ccccc2Cl)c(Br)c1 224249452 TVGGRIFTVCOQEQ-UHFFFAOYSA-N 426.738 4.800 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224265328 RANRPOQCEBQOSV-IBGZPJMESA-N 430.976 4.525 0 40 IJAB Cc1ccc(CN(C(=O)COc2cccc(C)c2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224757270 OSQNIHGVHDMAEH-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 224765798 NEROFLDELMOJJX-QHCPKHFHSA-N 442.575 4.709 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225014587 BFPOAFCFSDSOPH-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CC1CCN(CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)CC1 225571379 HFUUTFQPABUETQ-UHFFFAOYSA-N 440.559 4.623 0 40 IJAB CCCOc1ccccc1CCCNC(=S)Nc1ccc(C)c(N2CCCC2=O)c1 225626351 VZPNLODUFQNFMW-UHFFFAOYSA-N 425.598 4.830 0 40 IJAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc[nH]1)Nc1cccc2ccccc12 225698728 PWZRPRZNFCRGRY-ZEQRLZLVSA-N 441.560 4.564 0 40 IJAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226009998 IIIUZYFXTQUYNW-OALUTQOASA-N 444.693 4.958 0 40 IJAB O=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1)C1(c2cccs2)CCCC1 238824341 DJOKRIVQLSQMPH-UHFFFAOYSA-N 426.611 4.797 0 40 IJAB CN1CCC(Cc2ccccc2)(C(=O)N2CCC[C@@H](Cc3cccc4[nH]ncc34)CC2)CC1 257312266 UNCLZWOPLJLKQP-JOCHJYFZSA-N 444.623 4.689 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@H]2CN(Cc3c(C)nn(C(C)C)c3C)CCO2)n1 257336899 YQMVEZPIBIKLDS-JOCHJYFZSA-N 440.617 4.866 0 40 IJAB CSc1nc(N2CCCCC2)c2cc(C(=O)Nc3cccc(C(C)=O)c3)sc2n1 408620314 LUDDEWWZRYQFBN-UHFFFAOYSA-N 426.567 4.858 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408641921 LKDVXZZSFHGLSS-KRWDZBQOSA-N 428.916 4.679 0 40 IJAB CC(C)c1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccccc2)cc1 409025270 OWPFDCNNLAJZSI-UHFFFAOYSA-N 426.513 4.783 0 40 IJAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409349221 UXJWYUIWZYELRU-WQRHYEAKSA-N 430.323 4.931 0 40 IJAB O=C(O)c1ccc(-c2nc3ccc(Cl)cn3c2-c2c(O)c3ccccc3oc2=O)cc1 524732143 ZDKOFDZAYQQTST-UHFFFAOYSA-N 432.819 4.832 0 40 IJAB biogenic O=C([C@@H]1CCCCN1)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 585262922 DUMHOJKRCDVOIJ-NRFANRHFSA-N 447.608 4.797 0 40 IJAB CCN1CCCCCCCN(C(=O)CCOC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583571 WSIYVAQZIKAZQY-VWNXMTODSA-N 444.616 4.668 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2)n1C 687673 SLLDTDNOHHTZBY-UHFFFAOYSA-N 433.002 4.941 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 887811 XKXOSYILPGZWHY-UHFFFAOYSA-N 430.533 4.886 0 40 IJAB O=C(CSc1nc2ccccc2cc1Cc1ccccc1)NCc1ccc2c(c1)OCO2 1339884 XXPSYDGKHYBINU-UHFFFAOYSA-N 442.540 4.963 0 40 IJAB COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)coc3c2)c1 1448043 RHWBPFQTVRFPQH-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic CCCOc1c(Br)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1OC 2081679 APOZKVMSYPSNKZ-MHWRWJLKSA-N 434.261 4.730 0 40 IJAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n(Cc3ccc(Cl)cc3)cc2n(C)c1=O 2431203 AMRLWFGFIUZKSO-UHFFFAOYSA-N 435.955 4.705 0 40 IJAB CCOc1ccc(-c2csc(NC(=O)COc3ccc(C)cc3)c2C(=O)OC)cc1 2889753 RAEPCNGUISHBIR-UHFFFAOYSA-N 425.506 4.926 0 40 IJAB O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1 3189756 VZZWBMBAXOFQMQ-OAQYLSRUSA-N 433.943 4.853 0 40 IJAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1 3423836 JOYKBJWEMIWUOH-JOCHJYFZSA-N 438.449 4.589 0 40 IJAB COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(Cl)cc1 5218754 IHCWICSXMPBRIK-HUVFLSCGSA-N 428.960 4.655 0 40 IJAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 6177504 IZDAOJHPIRBIDL-HNAYVOBHSA-N 441.988 4.770 0 40 IJAB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 6232801 BHBACSUYJATBQB-YPHDTHBOSA-N 443.886 4.609 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)cc1 6245284 XCPKSQOFOSWJIL-UHFFFAOYSA-N 435.549 4.707 0 40 IJAB CC(=O)N1CCN(c2ccc(Oc3ncnc4cc(-c5ccc(F)cc5)sc34)cc2)CC1 8708173 NCIGROCMRKMHKF-UHFFFAOYSA-N 448.523 4.958 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 8844296 PDKWNTOEYNPBJD-UHFFFAOYSA-N 425.444 4.555 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1 8961477 HXILWLAKVCZMDF-UHFFFAOYSA-N 438.505 4.577 0 40 IJAB O=C(COc1cccc(C(=O)NCc2ccccc2)c1)Nc1cccc(C(F)(F)F)c1 9054454 QZOFWCRKGXIKLQ-UHFFFAOYSA-N 428.410 4.653 0 40 IJAB CN1C(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C(=O)C12CCCCC2 9125053 ZQYUCCNOFJYHMH-UHFFFAOYSA-N 437.565 4.514 0 40 IJAB COc1ccc(Cn2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc1 9242919 IQYUDKBOKOYSHB-UHFFFAOYSA-N 434.503 4.777 0 40 IJAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccc(C)cc2)cc1 9250043 KKYSGDPNMKNIGL-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB CCN(CC)CCCn1cnc2c(c1=N)[C@@H](c1ccc(Cl)cc1)c1ccc(O)cc1O2 9253574 FUALFZVHYDGXHW-NRFANRHFSA-N 438.959 4.739 0 40 IJAB COc1ccccc1CN(C)C(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 9349762 HCJSVZUUMOTZAO-UHFFFAOYSA-N 446.370 4.599 0 40 IJAB Cc1cc(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c(C)n1C1CC1 9469087 RWAYUBHCUQVVBG-MRXNPFEDSA-N 441.576 4.757 0 40 IJAB COc1ccc(CNc2nnc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)s2)cc1 9477963 OAFAJQYYBAVCGI-LJQANCHMSA-N 440.594 4.615 0 40 IJAB CC(C)CCn1c(SCC(=O)NCc2ccccc2)nc2c(oc3ccccc32)c1=O 9751476 OYWSGLXJAYYZOB-UHFFFAOYSA-N 435.549 4.597 0 40 IJAB O=C(N[C@H]1CCSc2ccccc21)c1cn(Cc2ccccc2)nc1-c1cccnc1 9818613 DUYMIYYCWTZSHA-QFIPXVFZSA-N 426.545 4.960 0 40 IJAB C[C@@H](Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)N1CC(=O)Nc2ccccc21 9945597 NNSOYEAFTKLRRU-OAHLLOKOSA-N 428.517 4.749 0 40 IJAB O=C(COc1ccccc1)Nc1ccc([C@@H]2CC2(Br)Br)cc1 9972091 AAXNVDKAZGFCGT-HNNXBMFYSA-N 425.120 4.678 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCC[C@@H]2CCCC[C@@H]21 10109589 SFZMVWHONSOLBC-UNMCSNQZSA-N 447.608 4.662 0 40 IJAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccccc1Br 10970295 PZPAJJYCLJWZIO-UHFFFAOYSA-N 444.354 4.662 0 40 IJAB COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3c(OC)cccc3OC)ccc2o1 12296824 TZTAQLIWDMQIEM-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12325082 IJELLDCFTOGCFF-LJQANCHMSA-N 437.849 4.788 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 12508273 BOOUNSOMXQCLLO-UHFFFAOYSA-N 438.524 4.740 0 40 IJAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 12568546 SYYHVBAIIYYQDA-UHFFFAOYSA-N 445.544 4.703 0 40 IJAB Cc1cc(C)cc(OCC(=O)/N=c2/c3c4c(sc3nc3n2CCCCC3)CCCC4)c1 12600045 CEYGVBITISLQML-PNHLSOANSA-N 435.593 4.826 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccc(C)cc2C)cc1 12636951 GBDOCTYIUWZGMQ-HSZRJFAPSA-N 448.592 4.910 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12866091 MBPYIORHRCQZTE-LJQANCHMSA-N 430.932 4.594 0 40 IJAB O=C(CN(C(=O)c1csnn1)c1ccc(C2CCCCC2)cc1)NCCc1ccccc1 12869742 YLKVFDXDKLHOQT-UHFFFAOYSA-N 448.592 4.592 0 40 IJAB CCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 13129008 DGUUXWAOZKXCRB-UHFFFAOYSA-N 447.874 4.743 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2Cc2cc(OC)c(OC)cc2Br)c1 15312883 UPSRHNPWURAIOD-SFHVURJKSA-N 436.346 4.821 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc(C)c1-c1ccc(C)cc1 15746539 MGMHBWAUAKEYAO-FZCLSBEQSA-N 427.522 4.504 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)Cc3ccccn3)cc2n1 19083822 RHXWNMQKZSLIPH-QGZVFWFLSA-N 445.489 4.737 0 40 IJAB O[C@H](CN1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc(-c2ccccc2)cc1 19374119 IBBIIRIHQGVBQY-LOSJGSFVSA-N 433.523 4.877 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)Cc2ccc(OC)cc2)n1 19525543 JXNUPTMBWPFLFZ-HSZRJFAPSA-N 430.552 4.796 0 40 IJAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(Cl)cc4)n3)cc21 19820286 UDOJGGINZHOQGG-UHFFFAOYSA-N 427.913 4.851 0 40 IJAB Cc1cccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCCC3)C2=O)c1 19939366 IJVVTEQEUNQBFC-HSZRJFAPSA-N 443.469 4.605 0 40 IJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20455694 ZSLQKHQDVJOQSD-FQEVSTJZSA-N 444.940 4.937 0 40 IJAB CCSC1=NC2(CCN(C(=O)Nc3ccc(C)cc3)CC2)N=C1c1ccc(OC)cc1 20578392 MKQFSVLIMBHTTJ-UHFFFAOYSA-N 436.581 4.982 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2Cl)CC1 21124007 WSOGCQTZIGSDSN-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)cc1 22377868 QGLSGJROHDDRQT-UHFFFAOYSA-N 445.475 4.646 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 22391387 DVVINOCHMBEGSE-UHFFFAOYSA-N 444.503 4.670 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cn(Cc2ccccc2)c2ccccc12 25458364 REPBKLUUAVXFMY-DEOSSOPVSA-N 445.588 4.554 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccccc2OCc2ccccc2Cl)CC1 27748215 HTHUOEZXROWQNG-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)Cc2c(Cl)cccc2Cl)cc1 30228583 SBUWWPSRQBAFJU-UHFFFAOYSA-N 431.319 4.718 0 40 IJAB NC(=O)c1c(NC(=S)NC(=O)c2cccc(Cl)c2Cl)sc2c1CCCCC2 32125192 GDFFCZNQGYCHTD-UHFFFAOYSA-N 442.393 4.550 0 40 IJAB O=C(CSC(c1ccccc1)c1ccccc1)N1CCC[C@@H](c2nnc3ccccn23)C1 32904360 GWUNWDYNDDJMCR-JOCHJYFZSA-N 442.588 4.958 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)cc2c1 35289191 NCWDNDAKGMBYTD-UHFFFAOYSA-N 446.482 4.695 0 40 IJAB CCOC(=O)CS[C@H]1Nc2sc3c(c2C(=O)N1c1ccc(C)cc1)CCCCC3 36618865 ZTEZOVAJHUYATM-QFIPXVFZSA-N 430.595 4.978 0 40 IJAB CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 44844423 UBHLHCDPXXMCSL-SANMLTNESA-N 444.575 4.786 0 40 IJAB CC(C)(C)OC(=O)NC(C)(C)c1noc(CN2Cc3ccccc3[C@@H](c3ccccc3)C2)n1 48299394 BASHCRZOUCZRRZ-OAQYLSRUSA-N 448.567 4.977 0 40 IJAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCCC2=CCCCC2)cc1 48991139 UYABNRAEBBOXSZ-UHFFFAOYSA-N 448.610 4.592 0 40 IJAB CC(C)(C(=O)Nc1nc(-c2ccccc2Cl)cs1)n1cc(Br)cn1 58177826 MLQOGWOUIOXKLL-UHFFFAOYSA-N 425.739 4.796 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 64787898 TYKNUGICAASQEN-UHFFFAOYSA-N 433.386 4.833 0 40 IJAB CC(=O)Cc1nsc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)n2C)n1 67299917 MQDUNNZNZBKRQP-UHFFFAOYSA-N 442.850 4.600 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2ncccc2[C@@H]2CCCCN2Cc2ccccc2)CC1 72216488 UFYVVWLUODGGAV-QHCPKHFHSA-N 436.600 4.866 0 40 IJAB NC(=O)c1sc2ccccc2c1C[C@H]1CCCN1C(=O)CCCOc1cccc(F)c1 72370302 MEGJITSEONFEBX-QGZVFWFLSA-N 440.540 4.532 0 40 IJAB Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 72403164 XSKSYXASDZKBLZ-UHFFFAOYSA-N 430.335 4.518 0 40 IJAB CCOc1ccc([C@H]2c3c(-c4cccc(OC)c4)n[nH]c3C(=O)N2CCCOC(C)C)cc1 85409654 CQYDPNCNLOXLFP-VWLOTQADSA-N 449.551 4.844 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)CC(C)(C)C)CC1 100205706 PJJPTKOXBAIFFV-KDURUIRLSA-N 430.637 4.908 0 40 IJAB COC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 113884071 CCFSHWHJVHRFFB-UHFFFAOYSA-N 443.135 4.669 0 40 IJAB CN1CCC(Oc2ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)CC1 219413185 YQHPPDNQPIYMFE-UHFFFAOYSA-N 442.003 4.664 0 40 IJAB CC[C@H](C(=O)Nc1c(C)cccc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220699172 XCVKLGOYFGEHTH-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 222384463 FEZLALJBDNCIGV-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C 223200464 SYSHIWCLTZGCNC-QZTJIDSGSA-N 445.401 4.632 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Cl 224225169 IVACRVZBHDMOIQ-LJQANCHMSA-N 437.367 4.624 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(Cl)c1 224226682 ONROYNNQHSPHGQ-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1 224226758 LACGHPOMDMRGRO-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB O=C(COc1ccc2ccccc2c1Br)NCCOc1ccc(Cl)cc1 224255994 CYIVFKKBIKTIQC-UHFFFAOYSA-N 434.717 4.830 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1C 224277131 MJHXNBXIKDWATC-LJQANCHMSA-N 430.976 4.525 0 40 IJAB COc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccc4c(c3)OCO4)o2)cc1 224912929 CTVVQMJTVQSSMY-UHFFFAOYSA-N 428.444 4.676 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225242659 JRVFJOYVOBTQGD-DLBZAZTESA-N 434.552 4.530 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225612155 MNNLQWHRPVXBMJ-INIZCTEOSA-N 437.367 4.623 0 40 IJAB COC(=O)c1cc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)ccc1Cl 225687213 CZLNNXOTGDDGPR-KRWDZBQOSA-N 434.945 4.724 0 40 IJAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@H](Cc2cccc3ncccc23)C1 257203469 AQESWXCQQLNMJZ-LJQANCHMSA-N 442.519 4.600 0 40 IJAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)cn1 257240596 HUGKUMHHHZPFBE-IBGZPJMESA-N 443.503 4.655 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1ccc3cc[nH]c3n1)C2)C1(c2cccc(F)c2)CCOCC1 257278163 OBCREJHHZTZBQM-ZEQRLZLVSA-N 447.554 4.763 0 40 IJAB CCOc1ccccc1N(CCCC(=O)N[C@H](CC)c1ccc(C)cc1C)S(C)(=O)=O 260507439 LPQFSJAVCQENEB-OAQYLSRUSA-N 446.613 4.516 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(C)cc4)CC3=O)cc2)cc1 408649154 KOVWWFFGPCGKBR-NRFANRHFSA-N 443.499 4.875 0 40 IJAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2cccc(C)c2)cc1 408697447 JHNKXYDFHSCZRU-UHFFFAOYSA-N 441.487 4.681 0 40 IJAB Cc1nc2ccccn2c1CC(=O)N1CC[C@@H](Nc2ccccc2)[C@@H](Cc2ccccc2)C1 585262226 KIWGYDVONCROAM-UKILVPOCSA-N 438.575 4.757 0 40 IJAB Cc1cc(Nc2nc(C)c(C)s2)nc([C@@H]2CCCCN2C(=O)/C=C/c2cccnc2)n1 585292476 JIUNYWHVHJDIBL-YXBWYFRISA-N 434.569 4.764 0 40 IJAB C[C@@H](c1ccccc1Br)N(C)S(=O)(=O)c1ccccc1Br 621333326 OJXHTDOEUIIQOZ-NSHDSACASA-N 433.165 4.593 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2038189369 PZNPHSFXILSZTM-AXGXFVBZSA-N 432.645 4.765 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)c1 925200 OCMZZAOIDMHKHI-UHFFFAOYSA-N 428.561 4.956 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 1262953 YXESWZAEHZMWRF-UHFFFAOYSA-N 437.487 4.831 0 40 IJAB CCOc1ccc(C2=NCCNC3=C2[C@H](c2ccc(F)cc2)N(c2ccccc2)C3=O)cc1 1409671 SBUSQIQHGTYYMO-SANMLTNESA-N 441.506 4.659 0 40 IJAB C[C@]1(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)CC1(Cl)Cl 2636917 HNRGSRSZOJFRDT-OAQYLSRUSA-N 444.318 4.605 0 40 IJAB Cc1cccc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1C 2637675 PYFKGAICJMIIAP-HXUWFJFHSA-N 433.504 4.601 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12 3144125 AAUDSAMIXYQGNE-SFHVURJKSA-N 437.499 4.849 0 40 IJAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 3643683 OQKMTSIGROGNRX-HXUWFJFHSA-N 447.516 4.882 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1nc(SCc2ccccc2C)ncc1Cl 8613857 QMRGVZXUMKHEJP-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB CCOc1ccc(NC(=O)[C@@H](C)n2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 8847226 MNUVOSPVYKLZMH-CQSZACIVSA-N 437.496 4.863 0 40 IJAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 8854093 GINQQBLQHJBPNW-USXZWKKNSA-N 447.490 4.808 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 9161245 UMHXFVMYWRYACN-HSZRJFAPSA-N 426.472 4.872 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)o1 9575987 HXLNVCSTLMECKU-AWEZNQCLSA-N 440.550 4.746 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)N(c1ccccc1)C(C)C 10166039 IXDATKXCYGBQSQ-UHFFFAOYSA-N 429.879 4.572 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4c(F)cccc4F)cc3C[C@@H]2C)cc1 10326803 WMHSVTHSHDKMJE-HNNXBMFYSA-N 442.487 4.665 0 40 IJAB CC(C)c1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccccc2)cc1 10449689 LHWCHRNMZSVBOU-FQEVSTJZSA-N 448.588 4.983 0 40 IJAB O=C(Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1)c1ccccc1Cl 11665529 JTLSQVFAVRKWHP-UHFFFAOYSA-N 426.867 4.759 0 40 IJAB COC(=O)c1cc(NC(=O)CSc2ccc(Br)cc2C)c(F)cc1F 12822926 FWQOVQTULIJCPF-UHFFFAOYSA-N 430.270 4.553 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)c3cccc(CN4C(=O)CSC4=O)c3)n2)c1 12909110 JBYSBRVEKZSFIE-UHFFFAOYSA-N 437.546 4.875 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C 13096446 LGZJUABHDKVPLC-DYESRHJHSA-N 444.597 4.928 0 40 IJAB CCC(CC)c1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4)c3)nc2s1 13368321 ZTPXXFKDPVDVIX-UHFFFAOYSA-N 448.548 4.886 0 40 IJAB COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 13497778 OMDPNYDTRWTNGA-DEOSSOPVSA-N 449.576 4.528 0 40 IJAB CCN(CC)C(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584245 OTBLSJHUNMPLIZ-UHFFFAOYSA-N 430.595 4.658 0 40 IJAB CCOc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 13674786 AIVYFISPNBYSPW-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 14010183 RPMDABAOLWXHME-ODLFYWEKSA-N 436.851 4.700 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](Sc1nc2nc(C)cc(C)n2n1)c1ccccc1 14705530 VCTLFEKEUXIECF-FQEVSTJZSA-N 433.537 4.612 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 19637791 WJPJRNNUNKMOAC-UHFFFAOYSA-N 443.378 4.754 0 40 IJAB Fc1ccc([C@@H](CNc2ncnc3sc4c(c23)CCCCC4)N2CCOCC2)cc1 21742367 JZBDKFXXHTXLPE-LJQANCHMSA-N 426.561 4.585 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1 22386951 NEXGQWRVNUNUSH-UHFFFAOYSA-N 438.933 4.683 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431629 GEFXTKXCWYGVDQ-QHCPKHFHSA-N 440.540 4.597 0 40 IJAB COc1cccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1OC 22508971 MGNQPTSIZUJPBL-UHFFFAOYSA-N 441.528 4.755 0 40 IJAB CCC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c1C 24828599 GTXAHINVNFKRQG-UHFFFAOYSA-N 434.393 4.939 0 40 IJAB Cc1ccc(S(=O)(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)c(C)c1 24976126 LTYMVOXRVORSAI-UHFFFAOYSA-N 448.588 4.571 0 40 IJAB CS(=O)(=O)Nc1cccc(C(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)c1 24979972 FFUNGKUPJLWUSC-UHFFFAOYSA-N 439.518 4.712 0 40 IJAB Cc1ccc(CSc2ncc(Br)c(C(=O)Nc3cccc(C)n3)n2)cc1 28291931 CDUIEMCAHJCRJT-UHFFFAOYSA-N 429.343 4.796 0 40 IJAB O=C(CSc1nnc(-c2ccco2)o1)N1CCc2sccc2[C@@H]1c1cccs1 29350769 UEUJWGBTRBTNPT-QGZVFWFLSA-N 429.548 4.719 0 40 IJAB O=C(c1cccs1)N1CCN(C(=O)c2ccccc2OCc2ccccc2Cl)CC1 30785843 QKMVRUCHGHLCFI-UHFFFAOYSA-N 440.952 4.579 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cc(F)ccc4C)cc3)n2)cc1 32578515 JCVUGFJRRGQGCP-UHFFFAOYSA-N 433.439 4.877 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCN(c2nc3ccc(SC)cc3s2)CC1 35590388 PRJYECKSLNPSNK-UHFFFAOYSA-N 433.986 4.643 0 40 IJAB O=c1c(Cl)c(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cnn1-c1ccccc1 36627477 RXQODIBFOWIKSY-UHFFFAOYSA-N 435.742 4.519 0 40 IJAB Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(O)c(Br)c1 57623441 BVGGPDVTKXDECU-LSHDLFTRSA-N 440.322 4.784 0 40 IJAB COCc1nc(OC)c2c(C)c(C(=O)N[C@@H]3CCSc4ccc(Cl)cc43)sc2n1 58391099 BIZFVXWTEFNMCN-CYBMUJFWSA-N 449.985 4.775 0 40 IJAB CC(C)n1ncc(C(=O)N[C@H](C)CCc2ccc(Br)cc2)c1C(F)(F)F 60337261 KRKLQXUQDMNIKB-GFCCVEGCSA-N 432.284 4.996 0 40 IJAB CCOC(=O)c1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccc(C)cn2)c1 67294299 DHUZAPZXOQQNIS-PNHLSOANSA-N 443.459 4.503 0 40 IJAB CC(C)(C)OC(=O)Nc1cc(-c2c[nH]nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)ccn1 72357457 ZZLWFFMXBNUFAN-MRXNPFEDSA-N 443.548 4.933 0 40 IJAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 77177406 MGXZNWHLJVOSMG-IBGZPJMESA-N 447.539 4.609 0 40 IJAB Cc1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl 96035924 HMXVAUKIBDFLAR-UHFFFAOYSA-N 433.983 4.994 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(C(F)(F)F)cc1C1CC1 96103761 BIPIMQRRVKLEQH-UHFFFAOYSA-N 438.837 4.826 0 40 IJAB COc1ccc(-c2c(C)nn3c(=O)cc(CSc4ccc(Cl)cc4)[nH]c23)cc1OC 100137766 YAOGAVUZVHDSIE-UHFFFAOYSA-N 441.940 4.961 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(F)cc1 222768630 UXOLMAUIAHYCIP-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 223110258 ZKIVCJFHSXYQLD-PKTZIBPZSA-N 446.576 4.876 0 40 IJAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1 223115023 SAEWITLHNLISTB-NCJDQSJGSA-N 448.519 4.644 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)c2)cc1 223192027 LLLYGRKMSOFPJM-SFHVURJKSA-N 434.561 4.776 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2cccc(OC(C)C)c2)c1 223202679 LCLNSAILNWXECF-BWAHOGKJSA-N 446.547 4.895 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223258138 SGSKHHLKXLWOHY-GJZUVCINSA-N 444.575 4.620 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccccc1OC)c1ccccc1 223345610 AHVOSOIDIGHBIA-SANMLTNESA-N 430.548 4.882 0 40 IJAB COC(=O)c1ccc(NCCC2=CCCCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 223417966 SQNPTXXXPSCTKI-UHFFFAOYSA-N 444.553 4.585 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1-c1cccnc1 223848278 GYRJRPWTUKMDRI-RPWUZVMVSA-N 441.560 4.767 0 40 IJAB CCOc1ccc([C@H](C)NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1OCC 224260160 RRCUKGSFPVOYQW-KRWDZBQOSA-N 435.586 4.964 0 40 IJAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)nc1 224423319 SLCZFWDWEVEACV-DHIUTWEWSA-N 429.524 4.892 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1 224513538 UQVOOKYVDMSOOV-HXUWFJFHSA-N 437.367 4.624 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 224621532 WNOMEXAXDZGUTI-DEOSSOPVSA-N 438.612 4.879 0 40 IJAB Cc1cccc(CN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224820752 AHSQBXBYXFVLLD-AREMUKBSSA-N 446.566 4.841 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 225244310 XFHOMWTWIPWXCK-MOPGFXCFSA-N 428.548 4.660 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225247471 VTRGLUFYYPTGIA-JKSUJKDBSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225459279 UVCIHVPLJCBGQX-NFBKMPQASA-N 426.626 4.950 0 40 IJAB Cc1ccc(CNC(=S)Nc2nc(N3C[C@@H](C)C[C@H](C)C3)cc(C(F)(F)F)n2)cc1 225946309 NYBFTSXKFDOQLO-GJZGRUSLSA-N 437.535 4.773 0 40 IJAB Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)c3c(C)oc4c3CCCC4)CC2)n1 257211407 BYTPVLJNTPCXOO-UHFFFAOYSA-N 431.540 4.724 0 40 IJAB Cn1nc([C@H]2CN(C(=O)CCC3CCCC3)CCO2)cc1CCOc1cccc(Cl)c1 257328259 XEWHGQHCARLVEN-HSZRJFAPSA-N 445.991 4.565 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2C)c1 408548476 SMWVKNNNODSAJJ-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1)N1CCCCC1 408589442 HRGPQGNJMLMNFF-UHFFFAOYSA-N 427.448 4.524 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccccc2C(=O)OC)cc1 408674786 COQBVKJDZMFDRE-UHFFFAOYSA-N 442.471 4.613 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CNc3cccc(Br)c3)C2=O)cc1OC 408725719 GXOGANMTVJIYFY-RQZCQDPDSA-N 449.326 4.572 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)o1 409163847 YPQKLWQYJBMEBR-UHFFFAOYSA-N 438.534 4.811 0 40 IJAB Cc1ccc(NC(=O)COc2c(Br)cc(C=O)cc2Br)c(C)c1 409268425 SZHMVPNANLMECW-UHFFFAOYSA-N 441.119 4.658 0 40 IJAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 409331644 OTCTVYFYHBXVDA-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)Nc1cccc2ccccc12 409343762 IWFDBKFWNDBIAV-CIAFOILYSA-N 427.485 4.996 0 40 IJAB O=C(c1cc2ccccc2s1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1 585147545 NIZBARYNUZVHEF-UHFFFAOYSA-N 447.535 4.817 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H]1CCc2ccccc2N1C(=O)c1cccc2ncccc12 588794217 QPBQTPFPRMEQRX-XMMPIXPASA-N 425.463 4.974 0 40 IJAB O=C(CCC(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1 1540317899 NAISOSKOIMMJKV-UHFFFAOYSA-N 429.520 4.546 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)N1CC[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 1848355220 RKEKFPRBWZXSNO-QGZVFWFLSA-N 448.954 4.725 0 40 IJAB COc1ccc(NC(=O)c2cnn3c2N[C@H](c2cccc(OC)c2)C[C@H]3C(F)(F)F)cc1 884339 TVEXXCALKWRGSH-OALUTQOASA-N 446.429 4.813 0 40 IJAB CCOc1cc(NC(=S)NCc2ccccc2)c(OCC)cc1NC(=O)c1ccco1 929347 AEDICJKHLPKHJO-UHFFFAOYSA-N 439.537 4.816 0 40 IJAB COC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc2c1 956057 HCWJGOMITXSWRX-UHFFFAOYSA-N 428.746 4.809 0 40 IJAB O=C(NN1c2ccccc2CCc2ccccc21)c1ccccc1I 978399 YRQGFHSCEYHQBL-UHFFFAOYSA-N 440.284 4.873 0 40 IJAB biogenic Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)c(Cl)c3)C2)c(C)c1 1363743 ZMXWDOLKHZGBFK-GOSISDBHSA-N 434.989 4.613 0 40 IJAB CCC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2102684 PVZFLEMAYCYKHT-OAQYLSRUSA-N 447.487 4.817 0 40 IJAB biogenic Cc1cccc(S(=O)(=O)c2c(N)n([C@H](C)c3ccccc3)c3nc4ccccc4nc23)c1 2430607 PKFZBCHGQBUTGX-QGZVFWFLSA-N 442.544 4.917 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2435049 DEGWBUNZCBSGPX-HXUWFJFHSA-N 447.516 4.601 0 40 IJAB COC(=O)c1c(NC(=O)COc2cccc3c2OC(C)(C)C3)sc2c1CCCCC2 3263044 TXZCAJOPZCUQHG-UHFFFAOYSA-N 429.538 4.535 0 40 IJAB CCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 3850249 JOLKBUSRBZYZEH-ZSTZTPESSA-N 430.585 4.552 0 40 IJAB O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1 8736213 XRXOWWTYZZIILE-XLIONFOSSA-N 434.565 4.904 0 40 IJAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)c1 8810423 YHIWWCVGOVIZEL-UHFFFAOYSA-N 446.887 4.735 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc1O2 8961466 KEQRWYDBPPIZEM-UHFFFAOYSA-N 428.897 4.832 0 40 IJAB O=C1N(Cc2cccs2)c2ccc(Br)cc2[C@]1(O)c1c[nH]c2ccccc12 9130354 GJJNFYXYNBLKSW-NRFANRHFSA-N 439.334 4.775 0 40 IJAB CC(C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 9260925 KNMVOTIMQHMKKC-RGVLZGJSSA-N 437.496 4.864 0 40 IJAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9451440 UVLSDJPESXPKHR-JOCHJYFZSA-N 429.520 4.888 0 40 IJAB O=C(Cc1ccccc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 9518529 YKMQSHBRJJKZKS-UHFFFAOYSA-N 428.444 4.638 0 40 IJAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C)sc2c1 9592660 UKRTVOWHAWCKLW-UHFFFAOYSA-N 427.530 4.579 0 40 IJAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2 9593572 VMZQGWQATGUUDB-LLVKDONJSA-N 435.427 4.539 0 40 IJAB COc1ccc(Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc(F)cc(F)c32)cc1 9610798 NRNHDZNXVLQGAW-UHFFFAOYSA-N 435.426 4.576 0 40 IJAB O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9703892 WAMOMALELYYZJU-UHFFFAOYSA-N 439.880 4.945 0 40 IJAB CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 9942348 TZVOHSNURPUJDL-KRWDZBQOSA-N 429.908 4.720 0 40 IJAB COc1ccc(-c2nc(NC(=O)Cc3cc(Cl)c4c(c3)OCCO4)sc2C)cc1 10440719 ZNHBMLFEJXNFOH-UHFFFAOYSA-N 430.913 4.733 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1 11694436 SITAWTMSMOGDHS-UHFFFAOYSA-N 447.466 4.860 0 40 IJAB CC(=O)Nc1ccc(NC(=O)Cc2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1 11865884 QJFGDCXQBAUFND-UHFFFAOYSA-N 435.427 4.848 0 40 IJAB Cc1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)Cc2ccc(F)cc2)n1 12089195 GWFBYFFWECXNGQ-UHFFFAOYSA-N 426.495 4.758 0 40 IJAB O=C(c1nc2ccccc2s1)C1CCN(C(=O)c2ccc(OC3CSC3)cc2)CC1 12183922 KVVBDGIHHJZEAZ-UHFFFAOYSA-N 438.574 4.526 0 40 IJAB O=C(NC1CC1)[C@H](Oc1ccc(Br)cc1Br)c1ccc(F)cc1 12257117 OWXZYACXYDONQB-MRXNPFEDSA-N 443.110 4.749 0 40 IJAB COc1cccc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(F)cc3)cs2)c1OC 12441996 WYOLAEFCXRRICU-UHFFFAOYSA-N 438.484 4.713 0 40 IJAB Cc1nc(NC(=O)c2ccccc2OC[C@@H]2CCCO2)sc1-c1nccn1C(F)F 12573737 SYMLPNWLCSVPHA-ZDUSSCGKSA-N 434.468 4.520 0 40 IJAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)COc1ccccc1Cl 12623250 RCXPMKUYOKTJIK-UHFFFAOYSA-N 429.731 4.903 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccncc1 13513067 XITCGIGGDLTWPA-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 13649500 FALOKSQGYUOIJI-UHFFFAOYSA-N 440.952 4.515 0 40 IJAB CSc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccc(C)cc2)cc1 13673815 RORVCHBEGMTWCP-UHFFFAOYSA-N 440.590 4.575 0 40 IJAB Cc1cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1Cc1ccc2c(c1)OCO2 14361531 XMLURUKHRIYNOA-UHFFFAOYSA-N 449.547 4.824 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)c2ccccc2O)cc1 14404931 TUIZODNPCOHLJP-UHFFFAOYSA-N 426.476 4.699 0 40 IJAB CCn1cc(-c2cc(C(=O)Nc3ccc(Br)cn3)c3ccccc3n2)c(C)n1 17099962 ZTCCRDHRRDPTKU-UHFFFAOYSA-N 436.313 4.836 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccs1 19400575 BDSNDCCWSDDRFK-VGOFRKELSA-N 427.520 4.805 0 40 IJAB Cc1nc([C@H]2CCCCN2CCc2ccccc2)ncc1C(=O)NCc1ccc(F)cc1 19764987 XCIDLYNEELEFRP-XMMPIXPASA-N 432.543 4.624 0 40 IJAB CCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCCC3)cc21 20924230 OPEGIXFYSZKIPX-UHFFFAOYSA-N 442.556 4.600 0 40 IJAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3C)c3ccccc32)cc1 21343566 DTADATKGBPMRGZ-HHHXNRCGSA-N 429.516 4.710 0 40 IJAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2ncc(-c3ccc(F)cc3)o2)C1=O 22240212 BAYRTXWWMBNBGY-FQEVSTJZSA-N 434.254 4.755 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2ccc(Cl)cc2C)cc1 22277450 ULUXVSYXBWWYDW-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1cccs1 22390971 NVZSURSXGQMKRI-UHFFFAOYSA-N 446.569 4.846 0 40 IJAB O=c1[nH]c(CN(Cc2cccs2)C[C@H]2CCCO2)nc2scc(-c3ccccc3)c12 24001807 BTTYLRWEHFJMOK-QGZVFWFLSA-N 437.590 4.894 0 40 IJAB COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2Br)c1 27260830 BCLXFOGEEKBKLD-UHFFFAOYSA-N 425.282 4.962 0 40 IJAB Cn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(Cl)cc2)c1=O 28536739 ROMTYGZJQKXEFW-UHFFFAOYSA-N 437.750 4.627 0 40 IJAB O=C(CN1CCC([C@H](O)c2ccccc2)CC1)N[C@H](Cc1ccccc1)c1ccccc1 29477715 COWLSYOSDAFARZ-IXCJQBJRSA-N 428.576 4.532 0 40 IJAB COCCn1c(SCc2cc(C)ccc2C)nnc1-c1sc2ncccc2c1N 30822974 XGGSODLUYGUSQG-UHFFFAOYSA-N 425.583 4.693 0 40 IJAB O=C(Nc1cccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)c1)c1ccc(F)cc1 30867403 VXDZBUYTZQCPCM-XMMPIXPASA-N 425.463 4.992 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccccc1 30867507 NTAGXGBMWBDOST-OAQYLSRUSA-N 428.941 4.539 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 32119110 HARLGUNVYJBDDH-UHFFFAOYSA-N 427.353 4.889 0 40 IJAB CC(=O)Nc1cccc(CNC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1 32360524 FCWADHFQXGPFQH-UHFFFAOYSA-N 428.414 4.732 0 40 IJAB Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccc(Cl)cc1 32910825 SFONOECSOCRMDO-UHFFFAOYSA-N 439.953 4.650 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)c1c(Cl)c2cc(Br)ccc2n1C 32916149 DJNNANZAGDHNBR-UHFFFAOYSA-N 448.748 4.580 0 40 IJAB CCCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC 36611868 FYVNHNGRAMBDKQ-NRFANRHFSA-N 443.931 4.794 0 40 IJAB CN(C)c1cccc(C(=O)N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1 38534224 FNGGVDVTAVCAGV-UHFFFAOYSA-N 430.474 4.674 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3[nH]c(-c4cccc(F)c4)nc3c2)c1 40150674 JEVCEMMDPVJJMN-UHFFFAOYSA-N 443.887 4.678 0 40 IJAB Cc1cc(C(C)(C)C)oc1C(=O)N1CC=C(n2c(C)nc(=O)c3cc(Cl)ccc32)CC1 57731863 CMWRMUTYWIOKSX-UHFFFAOYSA-N 439.943 4.944 0 40 IJAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@@H](c4ccc(F)cc4)[C@@H]32)c1 66091739 HFUODYSENTUUDB-UXHICEINSA-N 433.487 4.560 0 40 IJAB Cc1nc2n(c(=O)c1CCC1CCC(c3noc4ccc(F)cc34)CC1)CCC[C@@H]2O 67664812 MMQCOLVEJIZWAR-PMTKGXAQSA-N 425.504 4.566 0 40 IJAB in-vitro CCCCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(Br)cc2)cc1 72328995 WCLOSCVWKDKDIJ-UHFFFAOYSA-N 428.330 4.948 0 40 IJAB CC(=O)N1CC[C@@H](c2c(C(=O)N(C)CCOc3ccc(F)cc3)sc3ccccc23)C1 72352613 FRBHZXKLMLJKQT-QGZVFWFLSA-N 440.540 4.527 0 40 IJAB COc1ccc(CCC(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2cccc(F)c2)cc1 72377001 CVRSQQZJEMKNRJ-JOCHJYFZSA-N 434.515 4.560 0 40 IJAB COc1ccccc1/C=C/CN1CCC([C@H](NC(=O)C(C)(C)C)c2nccs2)CC1 72394583 JEDJELNSNISQOV-OEAKIKGJSA-N 427.614 4.781 0 40 IJAB O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)NC(c1ccccc1)c1ccccc1 96103785 XQPRAXGYIHYKGO-UHFFFAOYSA-N 428.458 4.868 0 40 IJAB CCc1c(C)sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c1C(=O)NC1CCCCC1 102341683 GXXZHGMRFZNRPE-SAKMYQHLSA-N 444.597 4.533 0 40 IJAB Cc1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)ccc(Br)c1Cl 138745424 BTONLYFUTTXDIP-UHFFFAOYSA-N 431.113 4.789 0 40 IJAB CCCC[Sn](CCCC)(CCCC)c1ccc(OC)nc1C=O 196682178 NXSGMAIBPJOSHK-UHFFFAOYSA-N 426.189 4.959 0 40 IJAB O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCS[C@H](c2ccccc2Cl)CC1 206994890 MCAYTSVSYHPAFL-NRFANRHFSA-N 441.940 4.779 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 220005691 BLMUMVQENBIMSA-UHFFFAOYSA-N 448.588 4.771 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220197406 KQUMSLPQABHPSA-OAHLLOKOSA-N 442.503 4.930 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220720298 YEQXWJLOWKTFIV-PXNSSMCTSA-N 437.005 4.687 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1 222606766 YCDFYIXCJYVMNH-BWKNWUBXSA-N 438.612 4.953 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 222610142 QIOYGWOTAYIAFZ-WMZHIEFXSA-N 444.616 4.824 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccccc2)c1C 223050367 VHEXLXPMNOODAA-ZEQRLZLVSA-N 434.609 4.557 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 223135722 SPQANVWOEOYEAY-SJORKVTESA-N 434.552 4.530 0 40 IJAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 223257413 ZJGKELTYWCAMOJ-OAHLLOKOSA-N 425.916 4.695 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 223314785 DSNHFWCSMVTXGC-HFZDXXHNSA-N 446.566 4.923 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 223884272 GJSISXGFHRTJFK-RPWUZVMVSA-N 440.576 4.510 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 224231757 RTDSNKCDRJDPQN-INIZCTEOSA-N 437.367 4.562 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(C)c(C)c1 224294025 DSSPDNRSBUFMQV-UHFFFAOYSA-N 448.538 4.993 0 40 IJAB Cc1ccccc1[C@H](NC(=O)c1ccc(C)c(N2CCCCS2(=O)=O)c1)c1ccccc1 224397961 MSPIWWLUNPYEDH-RUZDIDTESA-N 448.588 4.753 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224499105 NBVJSMWSPABURM-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cc(C)ccc1C 224558853 CSWJAPQKMRWBOS-VWLOTQADSA-N 436.596 4.721 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 225082789 PYMQNBGDOLXLQV-RTBURBONSA-N 430.589 4.699 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225133276 HCBPGLJZTZNMFW-CVEARBPZSA-N 437.367 4.704 0 40 IJAB Cc1ccc(CSCCNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 225294492 PUVFFJJDWBDCLC-UHFFFAOYSA-N 427.639 4.841 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 225375597 ZVLVHDGKPOQZLV-QZTJIDSGSA-N 430.976 4.613 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 225516436 XYGLXNNHHPOPTP-RUZDIDTESA-N 446.616 4.696 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225553717 HXWJCAZRCWOWND-GCJKJVERSA-N 430.976 4.749 0 40 IJAB C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1 257225688 FHJBUQFYMONONY-NDEPHWFRSA-N 443.543 4.783 0 40 IJAB O=C(c1ccc(NCc2cccnc2)cc1)N1CCC[C@@H]1c1ccnc(-c2ccccn2)n1 257274810 NMSRAKIAWHAAEM-XMMPIXPASA-N 436.519 4.523 0 40 IJAB COc1ccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OCc1ccccn1 257286504 PLVYIYNHIYYCRG-JAOXZRTISA-N 438.568 4.830 0 40 IJAB O=C(COc1ccccc1F)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257292578 QMDVFKDOBAGWFU-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 409003108 DLMVYQIFMYTEDT-UHFFFAOYSA-N 434.989 4.919 0 40 IJAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O 409155765 MUAJXCLIMOLDTE-CXUHLZMHSA-N 449.301 4.572 0 40 IJAB Cc1cccc(OCc2nn(CC(=O)Nc3nc(-c4ccccc4)cs3)c(=S)o2)c1 409170360 VNFRYTQMJNEGOI-UHFFFAOYSA-N 438.534 4.855 0 40 IJAB O=C(CSc1ccc(Br)cc1)Nc1cccc(I)c1 409216419 ICUSVRPVHQDDOF-UHFFFAOYSA-N 448.123 4.785 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)c1C 409354978 BLCUIIAFOYNFLN-YVLHZVERSA-N 434.439 4.997 0 40 IJAB Cc1cccnc1Nc1cncc([C@H]2CCCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)C2)n1 585169376 QLEIIIPGNMTLDR-KRWDZBQOSA-N 446.942 5.078 0 40 IJAB COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(C)cc4)sc3n2)cc1OC 661399 NDICZIJCEICMLK-UHFFFAOYSA-N 433.533 4.801 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OCC)c1OCC 847205 BXDPFYUUWAHNAS-UHFFFAOYSA-N 438.480 4.980 0 40 IJAB O=C(NCc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848576 RQHSIPKOQQBJDP-UHFFFAOYSA-N 449.795 4.533 0 40 IJAB CN(C)c1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1 917994 RKTHORTZGBDOBG-UHFFFAOYSA-N 436.459 4.942 0 40 IJAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)COc1ccccc1 1223664 BLXVQJPAOPZTQK-UHFFFAOYSA-N 440.521 4.815 0 40 IJAB COc1ccc(-c2cc3ccc(OC(=O)c4ccc(OC)c(OC)c4)cc3oc2=O)cc1 2138121 SVEZJSOVONERJH-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic COC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2Br)sc2c1CCCC2 2192372 RVXNLBJHXVOUFO-NSHDSACASA-N 438.343 4.582 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)n2)c1 2654470 VQNSRDTWRWILJT-UHFFFAOYSA-N 434.521 4.882 0 40 IJAB COc1ccc(OC)c([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccs2)c1 2707417 BUSVAYFGAINJGG-XZOQPEGZSA-N 444.516 4.570 0 40 IJAB O=C(CCN1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccc(N2CCCC2=O)cc1 8709263 BTLKBKGWRFMFRF-SFHVURJKSA-N 448.592 4.631 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 8769316 RBHCGXQLBCENOG-UHFFFAOYSA-N 444.630 4.517 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@H](c1ccc(F)cc1)c1nccn1C 8826122 YOAWLQJVQAAAHX-HXUWFJFHSA-N 429.561 4.541 0 40 IJAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)n1 9328640 NDMKCYOGCXHBJY-SNVBAGLBSA-N 433.946 4.766 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)c(OC)c1 9345173 CYKXNCPBWSKQBA-PKTZIBPZSA-N 444.516 4.570 0 40 IJAB Cc1ccc(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)cc1NC(=O)c1ccco1 9396743 CNSIMZCHDUXACH-UHFFFAOYSA-N 447.274 4.943 0 40 IJAB O=C(CCC(=O)N(c1ccccc1)c1ccccc1)N1CCN(c2ccccc2F)CC1 9849399 XXWMOFYRDIQRDK-UHFFFAOYSA-N 431.511 4.619 0 40 IJAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1C(=O)c1ccc(Cl)cc1 9962477 BCCQALDBLCUJTA-UHFFFAOYSA-N 433.891 4.707 0 40 IJAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1 10187635 KVGQZNZGKBFXFN-IBGZPJMESA-N 437.908 4.718 0 40 IJAB CC(C)n1ncc2c(C(=O)N3CCc4ccccc43)cc(-c3ccc4c(c3)OCCO4)nc21 11367964 DEIYBASKWVQKCK-UHFFFAOYSA-N 440.503 4.653 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1 11614738 OXCHSXCTKXGFEV-XMMPIXPASA-N 448.563 4.777 0 40 IJAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c(OC)c1 12419996 CJMLZUCDSNOLFC-OAHLLOKOSA-N 427.453 4.744 0 40 IJAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CC=C(c2c[nH]c3ncccc23)CC1 12543046 FZMCBGCNUQPLBQ-UHFFFAOYSA-N 441.862 4.713 0 40 IJAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2nc3ccccc3n2C)cc1 12548052 RCLLPFZDVZLKSX-UHFFFAOYSA-N 444.560 4.543 0 40 IJAB COc1ccccc1Oc1ccc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)cc1 12734438 JEGOSJHJLCKRSB-RUZDIDTESA-N 432.520 4.810 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H](CN1CCOCC1)c1ccccc1 12824914 ZQRBJYSQJDXAEG-HXUWFJFHSA-N 441.984 4.575 0 40 IJAB CCOc1c(Cl)cc(C(=O)NC[C@@H](c2cccc(OC)c2)N(CC)CC)cc1OC 13007648 KFFXCNZNFFAVPW-FQEVSTJZSA-N 434.964 4.569 0 40 IJAB C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13068275 WILNQMCJTNKDAX-JTQLQIEISA-N 445.472 4.882 0 40 IJAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1)C(=O)N1CCc2ccccc21 13116221 UBCKUWSZNMXCEY-KGLIPLIRSA-N 425.579 4.993 0 40 IJAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1 13502157 OWEUUYSRUXBUBA-XMMPIXPASA-N 431.536 4.816 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 13998033 RHLHWKICKQVAQZ-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CSc2ccc(Br)cc2)c(C)c1 14242516 ARAHUBMQWZCLOG-UHFFFAOYSA-N 435.387 4.564 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C(=O)c2cccs2)CC1 18115010 JIYFEUCMMXFETH-UHFFFAOYSA-N 430.533 4.782 0 40 IJAB CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cc(Cl)c3c(c2)OCO3)C1 19081828 OCZGADVLIXWQPP-DYESRHJHSA-N 443.975 4.579 0 40 IJAB COc1ccc(-c2ccccc2)cc1CN1C[C@@H](c2ccccn2)[C@@]2(CCCCC(=O)N2)C1 19559232 NAXVZLAMWTYVKO-RBJSKKJNSA-N 441.575 4.786 0 40 IJAB Cc1nc(C)c(C(=O)N2CC[C@H](c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N4)C2)s1 19559986 RGTHZKPPZGCCAA-OFQRWUPVSA-N 441.523 4.530 0 40 IJAB Cc1nc(CC(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)cs1 19690138 UOTSTPCIWLEXKL-LJQANCHMSA-N 441.988 4.534 0 40 IJAB COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4cncnc4)cc(C)n3)CC1)CO2 19692148 MHTJLGJPVZULDT-UHFFFAOYSA-N 428.536 4.511 0 40 IJAB CN(C)C(=O)c1[nH]c(C2CCN(Cc3cn(C)c4ccccc34)CC2)nc1-c1ccccc1 19696987 LKAVOVPJJFLGEK-UHFFFAOYSA-N 441.579 4.650 0 40 IJAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl 20725351 FGGVUWBVDCCVCH-IBGZPJMESA-N 445.306 4.683 0 40 IJAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21 20767163 RDCKXECCVMHXBT-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1cccs1)c1ccc(C)cc1 22398138 QWYWRNYCOCIAOM-IBGZPJMESA-N 446.569 4.658 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1 24396160 LUILHZIABQEXRO-UHFFFAOYSA-N 430.577 4.873 0 40 IJAB C[C@H]1CN(Cc2csc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)n2)C[C@@H](C)O1 25061465 LOZAMKCQIGNVFH-MJBXVCDLSA-N 426.007 4.525 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)CC1 27142143 BPJNRRCWXGKFJT-LZCJLJQNSA-N 447.318 4.613 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 27161253 KBNSSVQXCUFXCJ-URXFXBBRSA-N 438.543 4.830 0 40 IJAB CCc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 27756333 NSXAYDFQRSOISN-RUZDIDTESA-N 447.600 4.597 0 40 IJAB Cc1cccc(C)c1-n1c(COc2ccccc2)nnc1SCC(=O)NC1CCCC1 28047369 URROKZBGNFRBGF-UHFFFAOYSA-N 436.581 4.614 0 40 IJAB CCc1cccc(NC(=O)N(Cc2nc3n(n2)CCCCC3)c2ccc(OC)c(OC)c2)c1 28534698 YVSQRZPIDJBTQO-UHFFFAOYSA-N 449.555 4.823 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@@H]1c1ccc(C)cc1 32818810 RFHQWQIPTCYGGK-JOCHJYFZSA-N 441.491 4.783 0 40 IJAB O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3)cc2s1)NCc1ccco1 33320695 RIJGRFDZNVJDMF-UHFFFAOYSA-N 438.534 4.942 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)cc1OC 36615922 AOSPWCQHAUZAFJ-MRXNPFEDSA-N 430.508 4.546 0 40 IJAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2cnn(-c3ccccc3)c2)c1 57290234 PFGNSIKMXIANPR-RUZDIDTESA-N 426.520 4.693 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)COc4cc(C)ccc4C(C)C)c3)nn12 57316890 RFVUMCOGPOIVSX-UHFFFAOYSA-N 435.553 4.865 0 40 IJAB O=C(Nc1cccc(Oc2ncccn2)c1)c1cc2c(F)cc(Br)cc2[nH]1 58370880 YYFYUSYEAYKOCC-UHFFFAOYSA-N 427.233 4.904 0 40 IJAB Cc1cc(-c2cc(=O)n([C@H](C)C(=O)NCC3CCCCC3)nc2-c2ccc(C)s2)on1 72337716 QROBMOLWVCDOMN-MRXNPFEDSA-N 440.569 4.501 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)[C@H](C)n4ccnc4)C3)noc2n1 72390250 WOUSWVCNXIZIKG-KBPBESRZSA-N 435.450 4.529 0 40 IJAB Cc1cc(C(=O)N2CCC[C@@H](CN(C(=O)c3ccc(F)c(C)c3)C(C)C)C2)ccc1F 95979877 NUWRGIXSFLXBLA-LJQANCHMSA-N 428.523 4.985 0 40 IJAB O=C(Nc1cnn(-c2ccccc2)c1C(F)(F)F)C1CCN(c2ccc(Cl)cn2)CC1 96006643 YLAOBOQFPVTIIF-UHFFFAOYSA-N 449.864 4.795 0 40 IJAB Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 96766517 HXTVOZLBCUYFEH-UHFFFAOYSA-N 431.971 4.989 0 40 IJAB CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 103716894 DKVJBTXJKSRFPH-KRWDZBQOSA-N 429.358 4.928 0 40 IJAB C[C@@H](NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)[C@H]1C[C@H]2CC[C@H]1C2 107442939 SXOVYZJCHYXNGZ-VQIGLECFSA-N 427.541 4.912 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)[C@]4(C)C[C@H]5C=C[C@H]4C5)c3)o2)cc1 108534936 BHLDALDLWZDOIC-NNSISHGFSA-N 444.491 4.538 0 40 IJAB O=S(=O)(NCc1cncc(-c2ccsc2)c1)c1ccc(Cl)c(C(F)(F)F)c1 206951111 NEGLPYYEGOWMPY-UHFFFAOYSA-N 432.876 4.961 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220249932 MTUUSYOOAVSISY-NSHDSACASA-N 435.760 4.748 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 220364926 VNLBCEULKAECTM-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CSc1cccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)c1 223106540 UORFWODFDFVBNH-LLVKDONJSA-N 429.339 4.855 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223268883 VDKTWWUWYHENOH-SFHVURJKSA-N 448.966 4.972 0 40 IJAB CCC[C@@H](C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(OC)cc1 223428002 PTZCZUMTHRWDBA-MRXNPFEDSA-N 434.558 4.662 0 40 IJAB CC(C)c1ccccc1OCCNC(=O)COc1ccc(Cl)cc1Br 223780946 CAQVMYYMWUJLPL-UHFFFAOYSA-N 426.738 4.800 0 40 IJAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224193818 VIBGXPACAKKMED-RUZDIDTESA-N 446.566 4.923 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F 224349017 VJNKVPQYCSUPME-FQEVSTJZSA-N 436.980 4.656 0 40 IJAB Cc1cc(OCC(=O)NCc2ccccc2CN2CCCCC2)cc(C)c1Br 224830741 HIBUTSOKMMRGAX-UHFFFAOYSA-N 445.401 4.747 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 225054997 HIRCGCPUAXXTDE-SFTDATJTSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225157606 PGRRSFJMVXVVQI-CVEARBPZSA-N 437.367 4.704 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225274094 FNCKULMPMCHBTN-HSZRJFAPSA-N 436.527 4.691 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225478678 BKZBIAHYLDIXPQ-HYBUGGRVSA-N 440.584 4.576 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 225563630 SZTIUVUTWYEJGJ-SANMLTNESA-N 428.576 4.622 0 40 IJAB CCCc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)n(C)n1 257235098 GWKVKGSJSFGNAB-FQEVSTJZSA-N 426.948 4.972 0 40 IJAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2Cc1ccccc1OCC(=O)O 257243785 IINXBNJZFWMWGF-RUNJBCJTSA-N 448.607 4.599 0 40 IJAB C[C@@H](CNc1ncc(C(=O)O)c(CCCc2ccccc2)n1)Oc1ccccc1Cl 257259766 KZWOXHJBHRTRTP-INIZCTEOSA-N 425.916 4.883 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCN3CC3CCCCC3)nn2c1C 257272827 NEAXVXWEUGVNTL-QHCPKHFHSA-N 425.621 4.522 0 40 IJAB O=C(N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1)C1(c2ccc(F)cc2)CCCC1 257279072 OEXSCXMSOWQEPB-NRFANRHFSA-N 432.539 4.903 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2c(C)cccc2C)cc1OC 408616902 APPDQPNFFYFJSV-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1[C@@H](C)NC(=O)N1CCC[C@@H](N2CCCC2=O)C1 601322274 PMNJKYWPLZNCJT-CRAIPNDOSA-N 447.004 4.629 0 40 IJAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NCc1cc2c(nc1O)CCC2 603352817 AWSLZCIAHNMZRZ-UHFFFAOYSA-N 429.495 4.812 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@H]2CN(C(=O)CCc3ccc(N(C)C)cc3)CCO2)n1 2037834635 XMGWFYCVWCIOPZ-AREMUKBSSA-N 429.564 4.656 0 40 IJAB CCc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 829959 WOZUPTQVOITSKU-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB COc1ccc(-c2cc(CNS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)on2)cc1 1398140 CBYGLAFGQFUIKP-UHFFFAOYSA-N 447.727 4.789 0 40 IJAB Cc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c(C)c1 2796798 WLUVIWFQRPXHRX-UHFFFAOYSA-N 436.475 4.919 0 40 IJAB O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)c1ccccc1 2964366 VLBCDKTVMXPTHC-OAQYLSRUSA-N 425.513 4.504 0 40 IJAB O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NCc1ccco1 3229174 IPDHZGJRLFXHEK-UHFFFAOYSA-N 432.448 4.811 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1 6348617 DSTDTEAZEXWDPB-HSZRJFAPSA-N 435.549 4.558 0 40 IJAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4Cl)nc3c1[C@@H]2c1cccnc1 8974111 GPWHLIBHCBBXHB-LJQANCHMSA-N 427.851 4.831 0 40 IJAB O=C(CSc1nc2ccccc2c2nc(-c3cccnc3)nn12)c1ccc(Cl)cc1 8991671 IAQRGJGGHGKHBF-UHFFFAOYSA-N 431.908 4.968 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1C(F)(F)F 9317778 UVPQLOCANDAZOW-UHFFFAOYSA-N 426.460 4.522 0 40 IJAB CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Br)cc1 9409250 OSHBZVBIPNGNHZ-FQEVSTJZSA-N 426.314 4.890 0 40 IJAB COc1ccc2ncc(C(=O)c3ccc(C)c(C)c3)c(S(=O)(=O)c3ccccc3)c2c1 9847419 LJBDFQFRBORIPW-UHFFFAOYSA-N 431.513 4.924 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccccc3Br)CC2)cc1 9984437 SKUWYGQJPOELKA-DHZHZOJOSA-N 428.326 4.592 0 40 IJAB COc1cccc(C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1OC 10166163 RCFRKIAJFKVLFW-UHFFFAOYSA-N 436.455 4.819 0 40 IJAB Cc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1cccnc1)n1nnnc1N2 10337055 NXBCOIGMGUAOHU-FGZHOGPDSA-N 428.883 4.590 0 40 IJAB C[C@H](NC(=O)CSc1nnc(COc2ccc(F)cc2)o1)C12CC3CC(CC(C3)C1)C2 11195293 CVMQDFDIQFIZAQ-NSDYXAQKSA-N 445.560 4.601 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12636659 USPRDMFVMIBBBZ-QFIPXVFZSA-N 434.565 4.684 0 40 IJAB Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)o2)cs1 13150579 VNQYKWUBLHLQMY-UHFFFAOYSA-N 438.578 4.867 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cc(Cl)ccc1OC 14084763 SUJIOPOPDHIYRQ-UHFFFAOYSA-N 444.944 4.560 0 40 IJAB CCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 16742190 GPQNNPYVHXYURX-JOCHJYFZSA-N 443.609 4.602 0 40 IJAB COc1ccccc1-c1nn(CC(=O)N(c2ccccc2)C(C)C)c(=S)n1-n1cccc1 16807227 RYTYHIHTLHCKEA-UHFFFAOYSA-N 447.564 4.644 0 40 IJAB CCCC(=O)N1c2ccc([C@H](O)CN3CCc4[nH]c5c(C)cccc5c4C3)cc2C[C@@H]1C 19501706 DNRVCVYCFJDXOR-AVRWGWEMSA-N 431.580 4.646 0 40 IJAB CCOc1cc(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC 19532019 ANZXFZXXGURLCU-QFIPXVFZSA-N 447.583 4.739 0 40 IJAB COc1ccccc1CC(=O)N1CCC[C@H](c2noc3nc(C)cc(C(F)(F)F)c23)C1 19568727 QSHGLTALZLOFSY-HNNXBMFYSA-N 433.430 4.507 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)C2CCCCC2)C1 19578921 BEUZJZZCZBDBOF-HHHXNRCGSA-N 433.596 4.568 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2nc3ccccc3n2C(C)C)CCO1 19696777 IXPMSCAVOIOSCJ-FQEVSTJZSA-N 448.592 4.765 0 40 IJAB C[C@@]12CCN(C(=O)Cc3c[nH]c4ccccc34)[C@@H]1CCCCC(=O)N2Cc1ccc(F)cc1 19713670 MPRPUQQNIAZFMB-SHQCIBLASA-N 447.554 4.812 0 40 IJAB CC(=O)Nc1ccc(CN2CCC([C@@H]3CCCCN(Cc4ccccc4)C3=O)CC2)cc1 19745030 ZAQXZJQFEZQBRZ-SANMLTNESA-N 433.596 4.686 0 40 IJAB Cc1ccc(-c2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19991290 ATRRUUOWLZAXKG-UHFFFAOYSA-N 436.559 4.657 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](C)c2ccc(C)cc2C)cc1 20107987 MRQQKWMGKWVPBK-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 20234679 JFYXSSCJPNBLPR-GOSISDBHSA-N 442.968 4.721 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C 20484125 TUOZQCXNPKLQLL-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cc(C)cc(C)c2)cc1 20484181 ADPKZKIXMKMGIM-UHFFFAOYSA-N 428.598 4.598 0 40 IJAB COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1Cl 20610743 FWGJMFZBZWBDOK-UHFFFAOYSA-N 443.290 4.997 0 40 IJAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(C(C)C)cs2)cc1 22905623 OKSSRUCQCQFAIH-UHFFFAOYSA-N 443.594 4.730 0 40 IJAB Cn1c(SCC(=O)Nc2ccccc2F)nc2cc(-c3ccccc3)sc2c1=O 23127049 HMLSGMUCTJZLOV-UHFFFAOYSA-N 425.510 4.532 0 40 IJAB CCOc1ccc(NC(=S)N2CCN(Cc3csc(-c4ccsc4)n3)CC2)cc1 24061331 RJHQXILKAXUBSY-UHFFFAOYSA-N 444.651 4.785 0 40 IJAB O=C(CCCc1nc(-c2ccccc2)no1)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1 25146056 DJRNLNPQIPKEAA-RUZDIDTESA-N 437.503 4.841 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1Cc2ccccc2O1 26130166 ILABQJDLNMZUSS-SFTDATJTSA-N 437.421 4.791 0 40 IJAB CC(C)(C)c1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 27017395 XAGBBUGTDDPHKK-QHCPKHFHSA-N 441.531 4.980 0 40 IJAB Cc1cc2oc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)cc(=O)c2cc1Cl 28288915 WRVFVTICMALBBJ-LJQANCHMSA-N 445.346 4.975 0 40 IJAB CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OC)cc3)on2)N2CCCCC2)cc1 28296090 FVZRRTYUWXBIHA-DEOSSOPVSA-N 449.551 4.706 0 40 IJAB COc1cccc(/C=C/C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1OC(F)F 36710196 ULYUIKIUFUNWOP-DVQDXYAYSA-N 447.507 4.797 0 40 IJAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 44884110 WJNAEZVKDQMEBD-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB CN(c1ccccc1)c1ccccc1NC(=O)N[C@@H](CN1CCCC1=O)c1ccccc1 48234717 UBFGHXSICRVRFA-QHCPKHFHSA-N 428.536 4.940 0 40 IJAB O=C(CSc1ncccc1-c1nc(-c2cccs2)no1)NCc1ccccc1Cl 49407024 JWUGTSYYZBOJSC-UHFFFAOYSA-N 442.953 4.922 0 40 IJAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)c2ccc(OCC)cc2)c1 57486297 CFZFCRZXANYWGL-UHFFFAOYSA-N 437.565 4.776 0 40 IJAB CSc1ccccc1NC(=O)CN(C)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 58161331 QNFVAYYGHVTJGZ-QHCPKHFHSA-N 437.540 4.798 0 40 IJAB C[C@@H]1CCC[C@](CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)(N(C)C)C1 58168414 PIJIQLGTWGCKHO-VLIAUNLRSA-N 442.913 4.785 0 40 IJAB CC1(C)CCc2c(cc(OCC(=O)N3CCCC3)c3c(-c4ccccc4)cc(=O)oc23)O1 62001310 PVJBBVHTHDUYPM-UHFFFAOYSA-N 433.504 4.565 0 40 IJAB biogenic CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21 68755354 UBNKUJDURMZFFF-UHFFFAOYSA-N 436.306 4.651 0 40 IJAB CCNC(=O)[C@@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(C(=O)CC2CCCC2)C1 72396039 QXJYRSAUCUTCML-AREMUKBSSA-N 437.584 4.518 0 40 IJAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)c1cnn(-c2ccc(Cl)cc2Cl)c1 84606411 XBKCQNNULDYHCI-UHFFFAOYSA-N 439.302 4.641 0 40 IJAB Cc1ccn2c(=O)cc(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)nc2c1 89700803 MSMCBVSZNLOCKR-UHFFFAOYSA-N 443.532 4.503 0 40 IJAB COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)C2)c(OC)c1 95944701 GYXLMVDZEHZGFN-HSZRJFAPSA-N 436.533 4.552 0 40 IJAB O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@@H]2C(=O)N1CCOCc1ccccc1 100558107 DXKZNQKDLRKXJK-XUJYPJAKSA-N 437.539 4.942 0 40 IJAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1cccc2ccccc12 138654407 FZMFHXBTPVLQMH-FQEVSTJZSA-N 438.483 4.528 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 216317354 ZZTFJAYTZDCKEY-HNNXBMFYSA-N 444.940 4.640 0 40 IJAB O=C(NCc1nc(-c2cccc(Br)c2)no1)C1(c2ccccc2)CCCC1 222560924 WKAQNPOKIVPLGY-UHFFFAOYSA-N 426.314 4.627 0 40 IJAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 222909430 RQISMZGLRISUCD-FQEVSTJZSA-N 448.588 4.638 0 40 IJAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C)c1ccc2c(c1)CCCC2 223069219 AVHMENSAAVMWJF-DEOSSOPVSA-N 440.609 4.539 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223087027 XFEOOLOLWHAJIT-DHIUTWEWSA-N 446.588 4.517 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1NC(=O)C(C)C 224085613 KTJLVJVKRVRUEX-XZOQPEGZSA-N 447.608 4.809 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)CCc3ccccc3)c2)c1 224141345 BOPVPLLLBJXEDX-FQEVSTJZSA-N 436.577 4.571 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1)c1ccccc1 224160776 ROYHTJLSGWSRAI-OAQYLSRUSA-N 426.513 4.532 0 40 IJAB Cc1ccc([C@H](NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c2ccccc2)c(C)c1 224385609 PDKYRUGQSWKYBB-RUZDIDTESA-N 448.588 4.753 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224794273 MNDZWTJXXYRMLG-SANMLTNESA-N 446.566 4.841 0 40 IJAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)c1 224827736 NUDZWTBEKPDIMC-RBUKOAKNSA-N 431.970 4.991 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 224879788 OCKISDQORBHLRF-HSZRJFAPSA-N 442.625 4.757 0 40 IJAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc[nH]2)ccc1NC(=O)C(C)(C)C 225092390 QEHNHVRHVHCIOI-RTWAWAEBSA-N 449.580 4.580 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 225171592 KWNRAZZTCPSOQG-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB Cc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c(C)c1 225171850 ILSJFUQNBRZTTE-JWGURIENSA-N 434.561 4.639 0 40 IJAB C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC3CCCCC3)n2)C1 226008411 KXHZMCSHNSGAPO-QZTJIDSGSA-N 430.666 4.568 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCOC[C@H](Cc4ccc5ccoc5c4)C3)CCOCC2)c1 257279572 OHGOOAXCLCCVDC-HSZRJFAPSA-N 447.575 4.816 0 40 IJAB Cc1cc(Cc2ccccc2F)cc([C@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)n1 257343012 ZRBIDFAMUWYLQB-AREMUKBSSA-N 443.522 4.744 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc2ccccc2c1 408701070 QVKQBSDNDJEJHO-UHFFFAOYSA-N 438.549 4.665 0 40 IJAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2Br)cc1 409092492 ZBHDRWBEZUYCSH-UHFFFAOYSA-N 445.386 4.940 0 40 IJAB CN(Cc1ccccc1)C(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 409149259 ZVJDRVYSBGEYKB-SANMLTNESA-N 430.573 4.776 0 40 IJAB CCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccccc1Cl 409189545 QHQIFNLKZFBLPL-ODLFYWEKSA-N 445.928 4.962 0 40 IJAB O=C(c1ccc(-n2cccc2)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1 1565523172 ICLDWOVFAGJKBG-UHFFFAOYSA-N 447.554 4.764 0 40 IJAB Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1 683269 LFMOJBZFRJHJLR-UHFFFAOYSA-N 432.520 4.955 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1 890747 IKOKOCYPDJODBS-UHFFFAOYSA-N 449.454 4.910 0 40 IJAB O=c1c2c3c(sc2n2c(SCc4ccccc4)nnc2n1Cc1ccccc1)CCC3 2268183 IIBNNKFTQBUWAZ-UHFFFAOYSA-N 444.585 4.935 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(CNc2cccc(Cl)c2)n1C 8435643 WNJQCOQZYGAYHF-HNNXBMFYSA-N 429.977 4.817 0 40 IJAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)c1ccc(C)cc1 8781762 VFQKJAHXPPOQJS-UHFFFAOYSA-N 440.546 4.826 0 40 IJAB CCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 9064633 FEGSEEDCTIOCNE-UHFFFAOYSA-N 448.544 4.959 0 40 IJAB COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]32C)cc1 9137062 MVXQDENMQVYYIK-TZBSWOFLSA-N 448.906 4.790 0 40 IJAB COc1ccccc1C(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)c1ccccc1OC 9360375 IUZMXPLTKJBZNR-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB COc1ccc(CNC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cc1OC 9377150 KXFJJJFTJBLGQD-UHFFFAOYSA-N 439.512 4.541 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3cccc(Cl)c3C)cs2)c1 9659239 KAUJWDAJJDMTNL-UHFFFAOYSA-N 445.928 4.556 0 40 IJAB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC(C)C 11215522 RWHLSZYWJUDSLL-QFIPXVFZSA-N 439.581 4.552 0 40 IJAB O=C(CNC(=O)c1ccccc1F)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 11521537 NORYZEJNVAHLBF-UHFFFAOYSA-N 438.311 4.548 0 40 IJAB CCOC(=O)COc1ccc2oc(=O)cc(-c3cc4cc(Br)ccc4o3)c2c1 11865152 QGGVZTJKXLHVNE-UHFFFAOYSA-N 443.249 4.911 0 40 IJAB biogenic Cc1cccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(Br)cc3)o2)c1 12674152 YGTPPPMTLGECQE-CYBMUJFWSA-N 448.342 4.839 0 40 IJAB COc1cccc(CCC(=O)Nc2ccnn2Cc2c(Cl)cccc2Cl)c1OC 12772715 CDCFSUKBRVSAIA-UHFFFAOYSA-N 434.323 4.827 0 40 IJAB Cc1ccc2c(CSc3nnc(-c4cccnc4)n3Cc3ccco3)cc(=O)oc2c1C 12778664 CVFGTQIAFITJLD-UHFFFAOYSA-N 444.516 4.997 0 40 IJAB CCOc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13025343 MMJPSMFIXHSKLM-QHCPKHFHSA-N 433.508 4.520 0 40 IJAB CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccco1 13114654 AEZZWECYNUWQGC-QGZVFWFLSA-N 444.944 4.525 0 40 IJAB O=C(c1cccc(Cl)c1)N1CCN(c2ccc(-c3ccc4ccccc4c3)nn2)CC1 13660287 SIKQSMBVSAQXOA-UHFFFAOYSA-N 428.923 4.913 0 40 IJAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 15356159 JJWGAWKTOMGLQN-UHFFFAOYSA-N 447.417 4.730 0 40 IJAB CCOc1ccccc1N1C[C@@H](C(=O)NCCC(c2ccccc2)c2ccccc2)CC1=O 16044709 GRFCKCXWOCGDNG-QHCPKHFHSA-N 442.559 4.777 0 40 IJAB COc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1 16163125 ZBYPNHPYBJQSIG-UHFFFAOYSA-N 441.797 4.731 0 40 IJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 16430508 SYMPDMLANRMAFM-UHFFFAOYSA-N 439.968 4.545 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 17155546 OUWRYZCFDOOLRU-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CSCC[C@H](NC(=O)c1ccc2oc(C)cc2c1)c1cc(O)nc(-c2ccccn2)n1 19126438 XVVYMPULDJDXNW-KRWDZBQOSA-N 434.521 4.523 0 40 IJAB Cc1ccccc1-c1noc([C@@H]2CN(C(=O)Cc3coc4c(C)c(C)ccc34)CCO2)n1 19237508 NYIKZGZLOCFPAS-NRFANRHFSA-N 431.492 4.551 0 40 IJAB CCc1nn(C)c(C(=O)N2CCC[C@H](c3nc(Nc4ccccc4)n4ccsc34)C2)c1C 19521010 JYXQVZYNCNRBAK-KRWDZBQOSA-N 448.596 4.764 0 40 IJAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1 19630743 XBQQYFLUCZZDPJ-UHFFFAOYSA-N 439.903 4.648 0 40 IJAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20676775 KNJHILWVDZHXFX-AREMUKBSSA-N 425.532 4.701 0 40 IJAB O=C(Nc1cccc(C(=O)N(CCc2cccs2)Cc2cccs2)c1)[C@H]1CCCO1 25848184 CFLFLEGFCLHCJW-OAQYLSRUSA-N 440.590 4.812 0 40 IJAB CCOc1ccc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1OCC 27921003 KYVWFVKYCTZSJO-UHFFFAOYSA-N 444.329 4.744 0 40 IJAB O=C(CSc1nnnn1Cc1cccs1)N1c2ccccc2Sc2ccccc21 29743937 SUNZIBXDILYWEF-UHFFFAOYSA-N 437.575 4.705 0 40 IJAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32560851 VCVJVBNLOMQVTL-GOSISDBHSA-N 443.956 4.833 0 40 IJAB Clc1ccc([C@@H](c2nnnn2C2CCCC2)N(Cc2ccco2)C[C@H]2CCCO2)cc1 33936907 FHDHMDZGMAKHRU-YADHBBJMSA-N 441.963 4.805 0 40 IJAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S 35039875 DYUDMBDROXECQA-DISPHTKASA-N 446.506 4.555 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccccc2)c1 35289124 ZWQBBQRJPDKWNB-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB CCn1nc(C)c2c(C(=O)N[C@@H](Cn3cccn3)C(C)(C)C)cc(-c3ccc(C)cc3)nc21 36616745 UVYQBJCZEPPGLG-QFIPXVFZSA-N 444.583 4.776 0 40 IJAB Cc1nc2cc(NC(=O)Cc3csc(NC(=O)/C=C/c4ccccc4)n3)ccc2s1 38739529 HXFBOVVRKPKRGW-JXMROGBWSA-N 434.546 4.894 0 40 IJAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN(Cc2ccccc2Cl)C1 38830721 JKANFVCGRMDJDH-DEOSSOPVSA-N 440.031 4.854 0 40 IJAB CCN1C(=O)/C(=C/c2cn(CCCOc3ccccc3OC)c3ccccc23)N(C)C1=S 39556448 BYDYUJJVIYYTFL-PGMHBOJBSA-N 449.576 4.539 0 40 IJAB Cc1cccc(COc2cccc(C(=O)N3CCC(NC(=O)c4ccccc4)CC3)c2)c1 40040730 JHQOYMGDNUBQAU-UHFFFAOYSA-N 428.532 4.609 0 40 IJAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)NCc1ccc(OCc2cccnc2)cc1 40106773 IPFKFCFUICRCOD-UHFFFAOYSA-N 431.467 4.704 0 40 IJAB O=C(c1ccc(Sc2ccccn2)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 58142574 JAWGCZQQBJBOCD-UHFFFAOYSA-N 444.482 4.609 0 40 IJAB CCC(=O)c1ccc(OCC(=O)Nc2c(C(F)(F)F)c(C)nn2-c2ccccc2)cc1 58161936 SQQIUMKJEMJBEA-UHFFFAOYSA-N 431.414 4.810 0 40 IJAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(F)c2)CC1 59404352 QQHRAYIQJYGMOS-OAHLLOKOSA-N 434.437 4.773 0 40 IJAB CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(c2ccccc2F)CC1 72328440 DHMCRZMZGBHFJD-UHFFFAOYSA-N 440.950 4.836 0 40 IJAB O=C(CCc1ccc(F)cc1)N1CC[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 72371785 VATGDEMFVQAOOU-GOSISDBHSA-N 441.934 4.772 0 40 IJAB Cc1ccc(CS(=O)(=O)N2CCC[C@@H]2c2cccc(Nc3nc(C)cs3)n2)cc1 72375675 LPAZTTXMPZVNNS-LJQANCHMSA-N 428.583 4.565 0 40 IJAB Cc1nc(C[C@@H]2CCCN(C(=O)CCc3ccccc3)C2)cc(Nc2ncc(C)s2)n1 72382304 KKXDAIYLQPKHTE-FQEVSTJZSA-N 435.597 4.707 0 40 IJAB Cc1ccc(NC(=O)N2CCC3(CC2)C[C@H](CC(=O)NC2CC2)c2ccccc2O3)cc1 96079990 LKMORSAJSTWYCD-IBGZPJMESA-N 433.552 4.597 0 40 IJAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1 96335932 ROYPCJGGUNVCCY-NZQKXSOJSA-N 447.874 4.987 0 40 IJAB O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 103100278 YXSWDKBKANUSDC-OCQZMCQHSA-N 440.927 4.980 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 108043504 NFWVSIBHEYYZMZ-XTBHVRTMSA-N 446.475 4.817 0 40 IJAB C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220250938 JHKRWGOSBIHYCA-SECBINFHSA-N 439.723 4.579 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 222737041 BTEMCRQPTDKBHM-IBGZPJMESA-N 445.003 4.976 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F 222774236 HCVKVNGDCAJXRH-CYBMUJFWSA-N 443.371 4.529 0 40 IJAB Cc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224098902 DKEVWLKFAWGEGI-QFIPXVFZSA-N 436.596 4.673 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 224474713 OBEXIOTTWADBRO-FQEVSTJZSA-N 437.367 4.624 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(Cl)cc2)cc1 225114568 ZQHJXOFYYCHPLI-QNGOZBTKSA-N 440.952 4.676 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 225363556 DURQPZJDEQLCRC-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB Cc1ccsc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225604994 SMYSYNFXCUMYIQ-PMACEKPBSA-N 440.569 4.592 0 40 IJAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21 225687218 AFCZVEAHVCATHV-UHFFFAOYSA-N 426.519 4.676 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 225750738 KNRHQDDOUHMSEG-XXBNENTESA-N 442.625 4.651 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1 408694585 KGFLEHLMCYBPDC-UHFFFAOYSA-N 446.638 4.791 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 408694824 IDCLDRHCEYGVKL-NRFANRHFSA-N 442.512 4.731 0 40 IJAB O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409238457 ADWRMJDAIYKZLM-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(Cl)c(Cl)c2)cc1 409410767 POOCDMSGABVKTQ-UHFFFAOYSA-N 443.396 4.659 0 40 IJAB CNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccc(C)cc1 805429 UELAEQMCJVIIEM-CPNJWEJPSA-N 439.309 4.534 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c1 1372241 QZWHPVIWRPRWIN-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O 2099345 ZPCKPGQHIZGUAT-ZJSXRUAMSA-N 435.955 4.696 0 40 IJAB biogenic Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2245087 DDDVMKJLUHUOMY-UHFFFAOYSA-N 439.441 4.847 0 40 IJAB CCCCn1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc3cc(C)ccc3nc21 2398214 HHTUBGYKECDIPG-UHFFFAOYSA-N 448.523 4.971 0 40 IJAB CCCCCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 2403747 FUVWHEZIGGRLBB-UHFFFAOYSA-N 428.945 4.843 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1 2625503 WINXFFBHDLHBHU-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB Cc1cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(C)n1C[C@@H]1CCCO1 2636951 DYLXBHOFEFCYKH-HNNXBMFYSA-N 446.573 4.993 0 40 IJAB CCN(CC)C(=O)c1sc2ncn3nc(-c4ccc(Br)cc4)nc3c2c1C 2792195 XIWPPGSZHHTFRU-UHFFFAOYSA-N 444.358 4.559 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(SCC(=O)Nc2ccccc2C)s1 3066104 GXLWBKRWYXYRSC-UHFFFAOYSA-N 444.607 4.617 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1 3234287 NKOBZEDYSUHASU-UHFFFAOYSA-N 432.505 4.555 0 40 IJAB C[C@H](CCc1ccccc1)NC(=S)NC(=O)c1cc(Br)ccc1Cl 3281425 FDSCMICWGIBZOO-GFCCVEGCSA-N 425.779 4.728 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 3302610 BBTKRODZGPLZQC-HNNXBMFYSA-N 443.459 4.637 0 40 IJAB O=C1N[C@@H](c2c[nH]nc2-c2ccccc2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 4113129 DCUFFPSRAOIHBE-HSZRJFAPSA-N 441.560 4.551 0 40 IJAB Cc1cccc(COc2ccc(Cl)cc2/C=c2\sc3nc4ccccc4n3c2=O)c1 8426250 IXPUVWGFJSBKII-XKZIYDEJSA-N 432.932 4.998 0 40 IJAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1 8845304 RMSOXBTYIBCEIL-KBMIEXCESA-N 447.535 4.685 0 40 IJAB CN1c2ccccc2-c2nc3ccccc3n2[C@H]1c1ccc(I)o1 8969875 TUBYJJIRFWATBZ-IBGZPJMESA-N 427.245 4.898 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2C)c(F)c1 9278510 CGXFYJSENZIRGG-UHFFFAOYSA-N 429.498 4.615 0 40 IJAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccccc1N1CCCC1 9379111 LYWVFRVOPGDSNB-UHFFFAOYSA-N 442.563 4.610 0 40 IJAB CCCC(=O)N(Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1CCS(=O)(=O)C1 9409839 WHSMQBSOEALKBV-CQSZACIVSA-N 430.353 4.569 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1c(Cl)cccc1Cl)S(C)(=O)=O 10332061 RPBWCYVUFXCGQP-NSHDSACASA-N 435.760 4.748 0 40 IJAB CCOc1ccc(CCC2CCN(C(=O)c3ccc(NC(=O)C4CC4)s3)CC2)cc1 10612539 LSLQASGNVBPEMS-UHFFFAOYSA-N 426.582 4.980 0 40 IJAB Cc1cc(-c2cnc(NC3CCN(Cc4ccccc4)CC3)nc2-c2cccnc2C)on1 12088772 BCHGNAOHNAESGN-UHFFFAOYSA-N 440.551 4.887 0 40 IJAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2)n1Cc1ccco1 12495369 NQONHOHJLPTHPO-INIZCTEOSA-N 434.521 4.714 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 12542097 UJIJVMAEOQMMRF-VGOFRKELSA-N 440.906 4.719 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 12636901 ZLEAYDMHMDJDHK-NRFANRHFSA-N 438.553 4.585 0 40 IJAB CCN(C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)C12CC3CC(CC(C3)C1)C2 12643523 UDQGXHGUHIJNKX-FMIVXFBMSA-N 444.641 4.548 0 40 IJAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c1 13658991 UXQUZXKOZPXCFG-ZRBLBEILSA-N 448.906 4.708 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc(Oc2coc3cc(OC)ccc3c2=O)cc1 13721795 AJCCBSCIKJECBU-UHFFFAOYSA-N 445.427 4.633 0 40 IJAB biogenic O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 14076996 AHFAAZQVHBYNOD-OAQYLSRUSA-N 442.629 4.621 0 40 IJAB CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1 15882509 DLNGWTGWVNQGSW-UHFFFAOYSA-N 438.530 4.715 0 40 IJAB O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1cccc(F)c1 17098387 SEIKYWODKBXWQK-UHFFFAOYSA-N 433.464 4.951 0 40 IJAB O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@@H]2CCCN3CCCC[C@@H]23)cc1 17610806 UQSXZUIQXGYDFO-IPOIPVSXSA-N 435.524 4.873 0 40 IJAB Cc1ccc(-c2cc(N)c(=O)n([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)n2)s1 19217480 AFUVYGVZMSFCSJ-INIZCTEOSA-N 430.533 4.729 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)CCc4ccncc4)C3)noc2n1 19521954 PRURHMCEFCXTCG-HNNXBMFYSA-N 432.446 4.538 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc5ccccc5o4)C3)cc2n1 19522385 SEVNMSGMZSNBJA-CQSZACIVSA-N 428.414 4.686 0 40 IJAB CCCn1nc(C)c(-c2cc(C(=O)Nc3ccc(CN4CCCCCC4)cc3)[nH]n2)c1C 19525852 QLBOKQRWNBWFLS-UHFFFAOYSA-N 434.588 4.928 0 40 IJAB O=C(C1CCCCC1)N1CCC[C@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 19742847 NMKJLTRJIIQLLV-IBGZPJMESA-N 435.547 4.995 0 40 IJAB Cc1nn(C)c2ncc(C(=O)NC[C@H](c3ccccc3Cl)c3c[nH]c4ccccc34)cc12 23746355 HWCAVBJNYQSCAH-HXUWFJFHSA-N 443.938 4.973 0 40 IJAB O=C([C@@H](Sc1nnc(COc2ccc(F)cc2)o1)c1ccccc1)N1CCCCC1 24107708 OAPCAYUPYCRTQL-FQEVSTJZSA-N 427.501 4.634 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)N[C@H](c1ccc(F)cc1)c1cccs1 25811670 ZCWJEWAKZDACIA-HSZRJFAPSA-N 425.481 4.527 0 40 IJAB O=C(/C=C/c1cccc(OCc2ccccc2)c1)NC[C@H](c1cccs1)N1CCOCC1 29846418 NNUKKDKQNYIDJQ-UWHSVAFCSA-N 448.588 4.530 0 40 IJAB C[C@@H](c1cc2ccccc2o1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 30005722 JGGBCVUNYOKBQR-VBKZILBWSA-N 445.441 4.732 0 40 IJAB CCc1ccc(S(=O)(=O)c2c(C(=O)N3CCC(C)CC3)cnc3ccc(F)cc23)cc1 33249319 XZNJJCZIXVMSBG-UHFFFAOYSA-N 440.540 4.641 0 40 IJAB Cc1cccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)c1 35372513 OOLYFTOOPITRSQ-UHFFFAOYSA-N 441.000 4.643 0 40 IJAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccc(Cl)cc1 35399647 ODYSKWOACNGPPP-UHFFFAOYSA-N 442.906 4.692 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1 35429569 PBPCCWIQDVSJED-UHFFFAOYSA-N 435.505 4.539 0 40 IJAB CCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C 39067149 WUWUSLUEPMMCAU-QHCPKHFHSA-N 449.555 4.552 0 40 IJAB O=C(Nc1ccc(C(=O)Nc2ccc3[nH]c(-c4cccc(F)c4)nc3c2)cc1)NC1CC1 40156106 QCAXYWVRVFORJG-UHFFFAOYSA-N 429.455 4.905 0 40 IJAB CC(=O)Nc1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccc(C)cc3)no2)cc1 46012180 UFBOEKQNDXXDIX-UHFFFAOYSA-N 442.475 4.688 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CSc1cc(N2C[C@@H](C)C[C@@H](C)C2)ncn1 49006747 BXTRQDHPIMBSEU-OKILXGFUSA-N 449.418 4.761 0 40 IJAB CC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1 57613988 KLRQIRDBMCPPSR-OAQYLSRUSA-N 436.947 4.861 0 40 IJAB CN(CC(=O)OC(C)(C)C)C(=O)Cc1sc(-c2ccccc2)nc1-c1cccs1 58210404 XPPMVPSYFHNFBL-UHFFFAOYSA-N 428.579 4.881 0 40 IJAB Cc1nc(NCCc2ccccc2)sc1C(=O)NCc1ccc(Br)cc1 71326493 FJAIQCVANIAOJE-UHFFFAOYSA-N 430.371 4.799 0 40 IJAB Cc1cc(-c2csc(-c3ccc(S(N)(=O)=O)cc3)n2)c(C)n1CCc1cccs1 72085522 BHAWYMPQWORVLQ-UHFFFAOYSA-N 443.619 4.847 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccnc3ccccc23)C1 72344812 JYHMCSHQHGMRRK-QFIPXVFZSA-N 439.563 4.610 0 40 IJAB CC(C)CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N2CCOCC2)sc2ccccc12 72370638 QFPMIUZCGOPLRW-IBGZPJMESA-N 442.625 4.734 0 40 IJAB CC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N(C)Cc2cc(C)[nH]n2)sc2ccccc12 72370770 LESGYDJCTKYJCE-LJQANCHMSA-N 438.597 4.539 0 40 IJAB COc1ccc(CN2CCC([C@H](NC(=O)C(C)(C)C)c3nccs3)CC2)c(C)c1C 72394592 ZQDWYWIYOUYSPP-NRFANRHFSA-N 429.630 4.884 0 40 IJAB CN(C)C1CCN(c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3C(F)(F)F)cc2)CC1 95460127 FIMIZVWNANXAPX-LEWJYISDSA-N 431.502 4.978 0 40 IJAB O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CCC(S(=O)(=O)Cc2ccco2)CC1 96099512 DCUHGUVJZARCCH-UHFFFAOYSA-N 443.952 4.820 0 40 IJAB COc1ccc(-n2c(/C(=C/Nc3ccc(Cl)cc3)[N+](=O)[O-])nnc2C(F)(F)F)cc1 100344555 JDTBYHIXSWXWGN-GDNBJRDFSA-N 439.781 4.635 0 40 IJAB CC1=C(c2ccccc2)[C@@]2(C)[C@H]1[C@@H]1C=C[C@@H]2n2c(=O)n([C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c(=O)n21 104293639 HJIBMEMUSZKZAV-QKNSTLEZSA-N 443.591 4.974 0 40 IJAB CC(C)c1ccc(CN(C)[C@@H]2c3ccccc3C[C@H]2NS(=O)(=O)c2ccccc2)cc1 108951042 DOAOTUSMQUGLHO-CLJLJLNGSA-N 434.605 4.886 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1O 222578824 GSIBPCPCVMZKCW-FJNPEDAXSA-N 434.359 4.538 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 222945960 AATXSCQEDFNTMI-NRFANRHFSA-N 435.395 4.910 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222962669 FXYVZABTXMEQSE-LJQANCHMSA-N 439.408 4.780 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 223183395 LKRUCPUMCXPXEC-NRFANRHFSA-N 430.976 4.570 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1 223256705 WFRUOWYXHRBHST-HHHXNRCGSA-N 442.603 4.931 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(C)c1 223270191 FUBCIMQTZNDLBK-SANMLTNESA-N 428.576 4.622 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)n1-c1cccnc1 223377751 PLEYXWAHFUJIAF-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223814277 YODAGJMGTTYOCW-QGZVFWFLSA-N 430.951 4.806 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1cc(C)cc(C)c1 223932174 WOWQOKAOFAXRSG-GOSISDBHSA-N 445.401 4.552 0 40 IJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223977403 KZBJZHRYUGDLOC-JOCHJYFZSA-N 440.952 4.948 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(COc2ccccc2Cl)c1 224136282 REYSMXMURUUOAK-UHFFFAOYSA-N 425.868 4.967 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1 224514837 NDQNXUVMNOKWRF-LJQANCHMSA-N 425.331 4.619 0 40 IJAB COC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1cccs1 225135173 VJIPTVIQIADZAH-UHFFFAOYSA-N 445.606 4.584 0 40 IJAB CCOC(=O)c1cc(NC(=S)NCc2ccc(OCC)c(OCC)c2)ccc1Cl 225529027 ZGCWIERZLTVWPE-UHFFFAOYSA-N 436.961 4.801 0 40 IJAB Cc1ccc(-c2ccc(C(=O)O)o2)c(NS(=O)(=O)c2ccc(Br)cc2)c1 226353559 NCANHVUPXWPKBG-UHFFFAOYSA-N 436.283 4.517 0 40 IJAB O=C(N1CCC[C@@H](Cc2cccc3cccnc23)C1)C1(c2cccc(F)c2)CCOCC1 257287436 PPZFROTXIGPJFC-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB Cc1cccc(CN2CCCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC4CC4)c(C)n3n2)c1 257309639 UBTVAVUEOJFFNO-RUZDIDTESA-N 445.611 4.593 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408594022 DDMMPYPWMRNQBS-UHFFFAOYSA-N 448.548 4.595 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 408906523 GMWYEJUGDNHBAS-MKMNVTDBSA-N 440.496 4.595 0 40 IJAB O=C(C[C@H]1CC2(CCN(Cc3ccc(F)c(F)c3)CC2)Oc2ccccc21)NC1CC1 1204223458 FXRWUFCHOHKXNV-SFHVURJKSA-N 426.507 4.534 0 40 IJAB O=C1NCCCc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2cccnc2)CC1 2037978108 BHQLEAYGRWGKTH-MHZLTWQESA-N 440.591 4.793 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@@H](CC)C2 679960 HEJSXWZMFUWDJH-CYBMUJFWSA-N 425.506 4.798 0 40 IJAB COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1OC 780509 HIGLGMXFMRVOIN-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)c1ccccc1 2721850 ZRSPJRJSVGKYDU-UHFFFAOYSA-N 443.477 4.882 0 40 IJAB Cc1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(C)c1 3070982 VHLXMNVPKZZQAV-QGZVFWFLSA-N 444.815 4.645 0 40 IJAB CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 3290399 AETOWNJLSRNPAA-UHFFFAOYSA-N 447.516 4.861 0 40 IJAB Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)o1 3307726 UNILTZLNMHJAKZ-OAHLLOKOSA-N 444.443 4.716 0 40 IJAB COCCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2ccccc2c1=O 3493651 VDYRXGLCABCUKF-UHFFFAOYSA-N 430.529 4.685 0 40 IJAB Cc1ccc2c(C)c(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1 8590112 BAUATRFJBPQMDH-GOSISDBHSA-N 431.941 4.533 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1 8902832 ODTMWEHPVWOZJH-UHFFFAOYSA-N 436.518 4.577 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1 9169338 SOCFANWSGPSKFJ-UHFFFAOYSA-N 430.570 4.594 0 40 IJAB Cc1ccc(CNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 9250380 DGNICPXXZPNYPI-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB CCCN(CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1nnc(-c2ccco2)o1 9379391 ZDZRTNPIZSQBMD-UHFFFAOYSA-N 437.544 4.561 0 40 IJAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1OC 9434097 VCNWGQTYFQWIEA-NRFANRHFSA-N 446.503 4.713 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ccc2c(c1)CCC2 9478598 QTYGDQNWDIYIQM-UHFFFAOYSA-N 429.549 4.981 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1cccc(NC(=O)c3cccs3)c1)O[C@@H](C)C2 9497690 JIRCNJHTDWGUKU-HNNXBMFYSA-N 436.533 4.653 0 40 IJAB Cc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 9546081 UTLHEVGPSFFUOZ-FCHUYYIVSA-N 445.548 4.534 0 40 IJAB CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(-c2ccc(Cl)cc2)o1 9595360 HCHJTOFCNSISEE-UHFFFAOYSA-N 437.927 4.563 0 40 IJAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1 9704147 NQGAKQKAERUIES-CYBMUJFWSA-N 425.901 4.695 0 40 IJAB Cc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)n1-c1ccccc1 9867146 JIWWSWQDUXBRNL-UHFFFAOYSA-N 443.532 4.559 0 40 IJAB Cc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=N[C@@H]2c1ccc(Cl)cc1 10059671 RJOOFVMJSUPQQT-KRWDZBQOSA-N 434.714 4.952 0 40 IJAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(C(C)(C)C)cc1 10275921 RDPPKTGDFGWSBU-MRXNPFEDSA-N 449.016 4.913 0 40 IJAB Cc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)c1 10337053 RXRUOCLMAXQFQH-VXKWHMMOSA-N 428.883 4.590 0 40 IJAB O=C(Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)c1cnc2ccccc2n1 10641031 BQQFRANCAKXGMG-UHFFFAOYSA-N 426.354 4.746 0 40 IJAB Cc1cccc(N2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)c1C 11330051 GLUCHKXHAXUPNF-UHFFFAOYSA-N 425.479 4.518 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC[C@H](c3ccco3)N(C)C)cc12 12776562 YVNFPQMYJBCDPQ-GOSISDBHSA-N 442.972 4.734 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NCc1ccco1 13117489 JRUIZNYAXIJKAE-CQSZACIVSA-N 442.928 4.630 0 40 IJAB CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)N(C)c3ccccc3)c2c1C 13134791 BIGGDEYMFOTRGA-ZDUSSCGKSA-N 429.567 4.628 0 40 IJAB CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)ccc1Cl 14861945 SIVPNWWNKVTGLO-UHFFFAOYSA-N 425.897 4.539 0 40 IJAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O 15397486 TZILNWQXFLEQID-SANMLTNESA-N 439.471 4.506 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)c(C)c1 15882192 KZVGWGHCEYWNPZ-UHFFFAOYSA-N 436.581 4.798 0 40 IJAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)Cc4ccccc4)ccc3O)nc2c1 17097567 OYIILGHLRQCPSQ-UHFFFAOYSA-N 431.517 4.819 0 40 IJAB Cc1ccc(-c2nnc([C@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(Cl)c3)o2)s1 19217789 IMYYGTBZTJPPFO-CQSZACIVSA-N 444.365 4.939 0 40 IJAB Cc1cnccc1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)C1 19239416 MLVLJCPNYRYWQW-HHXXYDBFSA-N 449.521 4.724 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccccc2F)C1 19694141 DNQBZGAVEVFCIJ-SFHVURJKSA-N 448.542 4.686 0 40 IJAB O=C(Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(I)cc1 20138318 GGZMFNSWGJXRTI-UHFFFAOYSA-N 436.032 4.549 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C)cc1 21935800 DOUFOIJGYAITGV-UXHICEINSA-N 434.565 4.760 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22430146 RXTLYEVHYPSOPR-QHCPKHFHSA-N 436.577 4.766 0 40 IJAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607096 DDQOKPQIVUTANY-UHFFFAOYSA-N 442.968 4.674 0 40 IJAB COCCCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nc2sc3c(c2c1=O)CCC3 32754522 YFXOBTGMNVDCOE-GFCCVEGCSA-N 448.614 4.517 0 40 IJAB O=C(C[C@H]1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1ccccc1F 39964053 OVMFRTYAZKZACH-QFIPXVFZSA-N 432.499 4.982 0 40 IJAB O=C(Nc1nc(-c2ccccc2)ns1)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 58407504 GHRQMDGPZJUKOA-MRXNPFEDSA-N 447.347 4.755 0 40 IJAB Cc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)nc(N2CCCC2)n1 62021880 TVBYEFVHIHWGQB-UHFFFAOYSA-N 426.524 4.791 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2ccc3ncccc3c2)C1 72352459 SAYDPTZVLFZRFF-FQEVSTJZSA-N 445.588 4.815 0 40 IJAB Cc1cc(Cc2ccccc2)cc([C@@H]2CCCN(CC(=O)Nc3ccnn3C(C)C)C2)n1 72354170 RHGVCMHOUKLFDS-HSZRJFAPSA-N 431.584 4.576 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@H](c3cc(Nc4ncccc4C)cc(C)n3)C2)s1 72374968 OFYLPNAAOONDIK-KRWDZBQOSA-N 436.585 4.663 0 40 IJAB Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 89761947 FHWDLRPZAFVSSM-VCERUTJHSA-N 443.576 4.730 0 40 IJAB O=C(CCc1ccc(C(F)(F)F)cc1)NCC1CCN(C(=O)Oc2ccccc2)CC1 96120381 VNNIVHKLWQZJLB-UHFFFAOYSA-N 434.458 4.665 0 40 IJAB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 96183791 NYWRMTZCBLCYBL-SANMLTNESA-N 428.532 4.580 0 40 IJAB CN(C)c1ncc(-c2ccccn2)c(CN(Cc2ccccc2)C(=O)C2[C@H]3CCCC[C@H]23)n1 100152838 FYUQBNNNJXEJTB-SFTDATJTSA-N 441.579 4.570 0 40 IJAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(Br)cc1 107779517 OEYUVHVUZTUHEU-UHFFFAOYSA-N 432.343 4.711 0 40 IJAB CCOC(=O)[C@H]1C[C@@]2(CC[C@H]3[C@@H]4CC=C5C=C(OC)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 118918434 ISJDXRXJTVVHGY-OAKTUVNBSA-N 428.569 4.954 0 40 IJAB COc1ccccc1C1=NN(C(C)=O)[C@H]([C@@H]2CC(c3ccsc3)=NN2c2ccccc2)C1 206590159 FLPXCPXXLGASFV-ZEQRLZLVSA-N 444.560 4.765 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)cc(C)c1 223357006 IIKGKCFYOBVTTM-FQEVSTJZSA-N 437.367 4.542 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 223470828 DESKSUWEYIADCC-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1 223539470 LEAIHKUCBAIDAN-HXUWFJFHSA-N 428.532 4.865 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225630429 KRHWELQXMOSYTA-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225712770 MIUDIJCOHSXLBO-JOCHJYFZSA-N 430.976 4.831 0 40 IJAB Cc1ccc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4cc5c(F)cccc5[nH]4)CC3)o2)cn1 257222350 DSYLZWBKWPQXHX-WKILWMFISA-N 433.487 4.764 0 40 IJAB COc1ccc2c(c1)[C@H]1OCC3(CCN(Cc4scnc4C)CC3)C[C@@H]1C(C)(C)O2 257341848 ZMDYQTPWQOJBKD-SIKLNZKXSA-N 428.598 4.991 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 408646645 QJFXKJXEWJNANR-SNVBAGLBSA-N 436.213 4.961 0 40 IJAB CCCSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OC)cc2OC)N1 408991686 QXFIEUOHEYISDQ-OAQYLSRUSA-N 425.554 4.760 0 40 IJAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)NC1=S 409083163 KPGOQQORIDCUST-STZFKDTASA-N 432.545 4.895 0 40 IJAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C)c1 409363524 UFUHKUHCQPCBPG-UHFFFAOYSA-N 430.574 4.910 0 40 IJAB Cc1nn(-c2ccc(C(=O)N3CCC(OC4CCCC4)CC3)cc2)c(C)c1Br 503343560 KYMFWRAIMUPLBB-UHFFFAOYSA-N 446.389 4.815 0 40 IJAB COC(=O)CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1 642881695 YUHWZEBTQQHXGQ-UHFFFAOYSA-N 445.516 4.542 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc1OC 882386 LPNHFMYVRCKDFF-UHFFFAOYSA-N 441.553 4.673 0 40 IJAB COc1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3oc2=O)cc1OC 1330022 XKDUDXBFEJEYGK-UHFFFAOYSA-N 429.472 4.653 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 2583089 ZNQAUDMHOJUTJL-DEOSSOPVSA-N 444.462 4.841 0 40 IJAB in-vitro CCCC[C@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1 4063115 HDWMZLOXEHLERX-KRWYSWARSA-N 430.633 4.696 0 40 IJAB biogenic Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1C 4374096 DPHXGGDUTMTFIJ-UHFFFAOYSA-N 430.533 4.939 0 40 IJAB CCC[C@H](C)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 5326081 PHKAKYMZLGLZIR-KRWDZBQOSA-N 426.561 4.724 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1 8613861 FQSHJQVPMMKHNY-UHFFFAOYSA-N 445.903 4.990 0 40 IJAB COc1cccc2c1O[C@]1(C(=O)Nc3ccc(Cl)cc31)N1N=C(c3ccccc3)C[C@H]21 8798550 FSVWNQLCSOQJAQ-HYBUGGRVSA-N 431.879 4.697 0 40 IJAB CCOc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 8939414 DIGLGPWSJAQRCI-UHFFFAOYSA-N 440.544 4.569 0 40 IJAB CC1(C)Cc2c(sc3nc(NN=Cc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 8965118 SZWMQLHQTUSPOC-UHFFFAOYSA-N 430.533 4.745 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21 9168060 QDJQVPWAECFSCH-UHFFFAOYSA-N 436.961 4.548 0 40 IJAB COc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(C)cc3)NC2=S)cc1 9189367 PHGSCPFZMNYMKA-JCMHNJIXSA-N 430.529 4.845 0 40 IJAB CCCSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1c(CC)cccc1CC 9390726 HGEBIRWXRSDFSY-UHFFFAOYSA-N 438.597 4.833 0 40 IJAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cccc4cccnc34)ccc2Cl)C1 9464557 ZZHOIZKMXIMOSZ-OAHLLOKOSA-N 443.956 4.561 0 40 IJAB Cc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccc(NS(C)(=O)=O)c4)=NN32)c1 9489585 DVEVMWXPKKJDAV-UPVQGACJSA-N 433.533 4.609 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9647159 FGNPZYATZPBJFV-ZDUSSCGKSA-N 441.563 4.658 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)c1 9712709 HMNALIAUQABCEM-UHFFFAOYSA-N 433.363 4.834 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCSC1CCCCC1 10329433 HWKSHAKOLCYFKF-UHFFFAOYSA-N 432.611 4.592 0 40 IJAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 10628731 HHZDIQZEXGJDBV-INIZCTEOSA-N 429.851 4.761 0 40 IJAB CCc1ccc(CN2CCC3(CC2)C[C@]2(CO3)Nc3cc(OC)ccc3-n3cccc32)o1 12086195 GVPPWDLZOKQXQI-AREMUKBSSA-N 433.552 4.717 0 40 IJAB COc1ccc(CCNC(=O)C[C@]2(c3ccccc3C)CCOC(C)(C)C2)cc1OC 12323200 OYMTZSMJSQASMI-AREMUKBSSA-N 425.569 4.588 0 40 IJAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc32)cc1 12601582 OPTDJFHLNOSYML-MRXNPFEDSA-N 430.533 4.552 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)N[C@H](C)CCC(C)C)n2Cc2ccco2)c1 12803667 XEPQHLRFUUROGI-GOSISDBHSA-N 426.586 4.928 0 40 IJAB CCCc1noc(CCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n1 12810315 QKTVGNSLBVCIFM-UHFFFAOYSA-N 446.429 4.865 0 40 IJAB O=C(COc1ccc(Br)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12812475 HPSSIJPCAPHJNH-CQSZACIVSA-N 431.355 4.844 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc(Cl)c1 12870908 WSBQNXAXEYJAIK-LJQANCHMSA-N 442.972 4.884 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[C@H](C)Sc3ccccc32)c1 12937992 XVLIIZWIGHNZTC-KRWDZBQOSA-N 432.611 4.557 0 40 IJAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NC[C@H](c2ccco2)N(C)C)cc1 13008786 MMCXOQXYBKJPIB-HSZRJFAPSA-N 449.526 4.927 0 40 IJAB O=C(O)c1ccc(-n2c(/C=C/c3cc(Cl)c4c(c3)OCO4)nc3ccccc3c2=O)cc1 13087103 RHIXYFFGTZLMPT-BJMVGYQFSA-N 446.846 4.636 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(=O)O)c3)nnc2-c2ccccc2)cc1 13344687 RGNBYAIJNDLFIN-UHFFFAOYSA-N 444.516 4.672 0 40 IJAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1=O 14083565 SGGLHCIGQDZJHU-RLLQIKCJSA-N 433.577 4.612 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14495683 JRNKNJYQLQQVOJ-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)N1CCc2ccccc21 15563608 RTFVKYHQWHDIKW-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CCC(=O)N1N=C(c2cccc(OC)c2)Sc2c1nc(-c1ccccc1)n2C(=O)CC 16777556 BOIJLLIXKARIST-UHFFFAOYSA-N 434.521 4.819 0 40 IJAB Cc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3)no2)c1 16846478 GKERTTDLMHLYPK-UHFFFAOYSA-N 425.535 4.907 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1 17050988 KMAQEIDTKDTQFY-UHFFFAOYSA-N 437.569 4.628 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1ccsc1NC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O 17098233 VZFXWLCPZKYMQK-FIMMUYGNSA-N 432.929 4.729 0 40 IJAB CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1 17287676 LWZUBTIXBJVLGD-UHFFFAOYSA-N 435.963 4.966 0 40 IJAB CNC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@H](C)c2ccccc2)C1 19458975 QEWFJJWYNGJCJJ-BCHFMIIMSA-N 432.589 4.726 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)[C@H]4CCC[C@H](OC)C4)CC3)noc2n1 19522039 ZTCZYWKHMAUKJV-HOCLYGCPSA-N 439.478 4.715 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1 19569827 MRJSXPSEIYLFDW-UHFFFAOYSA-N 431.458 4.929 0 40 IJAB Cc1ccccc1Cc1ccc(C2CCN(C(=O)CCc3[nH]nc4c3CCCC4)CC2)nc1 19690418 CTZDQSVDNHOULL-UHFFFAOYSA-N 442.607 4.922 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2cnn(C3CCCCC3)c2)CCO1 19697622 KAXCKAICTCFOTB-FQEVSTJZSA-N 438.597 4.536 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c(Cl)cc1Cl 20608284 BPFVWYVVMSBMIW-IGCXYCKISA-N 435.417 4.578 0 40 IJAB CCOc1ccccc1NC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(CC)nn2c1C 20672702 IHBHLTCLQMVWQB-UHFFFAOYSA-N 435.915 4.967 0 40 IJAB CCOc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1 21156770 UYIYEHLCSAXEOF-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB Cc1cc(NC(=O)c2ccc(CN3CCN(Cc4ccccn4)CC3)cc2)ccc1Cl 22792631 VUEVXFVJSTUPNR-UHFFFAOYSA-N 434.971 4.614 0 40 IJAB Cc1cccc(NC(=O)CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1C 24742225 UXXLSXUWWFNLDF-UHFFFAOYSA-N 429.879 4.770 0 40 IJAB O=C(Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)[C@@H]1CCCN(c2ncccn2)C1 24749822 AGENZHMWXDPTLP-GOSISDBHSA-N 438.478 4.524 0 40 IJAB COc1ccc([C@H](CNCc2c(OC(F)F)ccc3ccccc23)N2CCOCC2)cc1 25262003 QEYJLNKJGCXQSL-QHCPKHFHSA-N 442.506 4.613 0 40 IJAB COCC(=O)Nc1cccc(NC(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)c1 29338345 QKQCFVADBQZUNZ-UHFFFAOYSA-N 445.450 4.985 0 40 IJAB Clc1snnc1CSc1nnc(Cc2cccs2)n1CCc1ccccc1 32774352 WGFAYOYUHZQLEO-UHFFFAOYSA-N 434.015 4.970 0 40 IJAB COc1ccc([C@@H]2[C@@H](C(=O)NCCc3cccs3)CCC(=O)N2c2ccc(C)cc2)cc1 32988791 UTCKKHMJNRGUPY-UKILVPOCSA-N 448.588 4.908 0 40 IJAB CCc1ccc(NC(=O)CSC2=NC3(CCN(CC)CC3)N=C2c2ccc(C)cc2)cc1 35372652 WVSJWAYKHVRQGL-UHFFFAOYSA-N 448.636 4.943 0 40 IJAB CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1ccccc1 35684043 AUNAENDQDHCUJT-HSZRJFAPSA-N 433.533 4.575 0 40 IJAB CCc1c(C(=O)Nc2ccccc2OC)nnn1-c1ccc2noc(-c3ccccc3)c2c1 36639824 RFCGOBRXBDJVCU-UHFFFAOYSA-N 439.475 4.899 0 40 IJAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 38854383 QJFNHUITMMDJLA-UHFFFAOYSA-N 448.394 4.982 0 40 IJAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(I)cc3C)CC2)c1 39745279 LHETUCGSEMOGKM-UHFFFAOYSA-N 448.348 4.759 0 40 IJAB CCCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Cc1nnc(-c2ccco2)o1 40161549 BRHRGOVAROJGPQ-UHFFFAOYSA-N 442.825 4.853 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 44791798 ATTZAKXERIPTJV-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc3c(c2)OCO3)C4)cc1 54278161 FXUGSZFBABTMQC-UHFFFAOYSA-N 443.455 4.549 0 40 IJAB biogenic C[C@H](Nc1nc(C(F)(F)F)nc2ccccc12)[C@@H](O)c1ccc(Br)cc1 58545293 LLFFSSSNTUGMHW-ZUZCIYMTSA-N 426.236 4.945 0 40 IJAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2s1 59294411 UCSMDZQEMMPDKD-UHFFFAOYSA-N 434.546 4.925 0 40 IJAB Cc1ccc(C)c(CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)c1 67260195 KXEAXMBRNASZEP-UHFFFAOYSA-N 431.970 4.845 0 40 IJAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N[C@@H](C)c4ccc(F)cc4)ccn3n2)cc1 67261018 CYLWWJOXXHPIAI-SFHVURJKSA-N 446.526 4.693 0 40 IJAB Cc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3sccc3C)CC2)on1 72337707 QCSLZOPBNIFUNE-UHFFFAOYSA-N 425.558 4.650 0 40 IJAB Cc1csc(C2(NC(=O)Nc3ccc(N4C[C@@H](C)O[C@H](C)C4)c(F)c3)CCCC2)n1 89705451 PBIYLBYLDNNLMH-HZPDHXFCSA-N 432.565 4.795 0 40 IJAB O=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 105346720 ZMNBCJXBGZZQOX-ZGXDEKTJSA-N 444.531 4.645 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c(C)c1 108247050 MXVMQUSJTGIQTP-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCSCc1cccc(Cl)c1 219675412 MVGNBKTXONTPAD-CYBMUJFWSA-N 428.779 4.919 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1 222648465 INEUZKOXXFEHRQ-QHCPKHFHSA-N 430.614 4.699 0 40 IJAB C[C@@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 222658033 GYYXMSHDVXRTIY-QGZVFWFLSA-N 434.577 4.547 0 40 IJAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 222713400 RXNNMZGYWNDXME-AREMUKBSSA-N 446.566 4.781 0 40 IJAB Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)Cc2ccccc2)cc1 222838463 WETDVEPOUQWPNO-HXUWFJFHSA-N 434.967 4.925 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N(C)Cc3ccccc3F)cc2)cc1 222873865 MULPIIZSLMTXTJ-UHFFFAOYSA-N 440.540 4.526 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)c(C)c1 223337828 NQMIUAYACMKQQE-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccncc1)c1ccccc1 223415372 LGFKLMUJBYHYOS-DEOSSOPVSA-N 435.955 4.921 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 223993565 XQQZADATJSTXFF-UHFFFAOYSA-N 442.562 4.860 0 40 IJAB CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCOC)c2C)cc1 224333518 PPGUSLSNTJBWOY-BJKOFHAPSA-N 434.609 4.886 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 224726854 ABFYBCUIMWKBPU-QHCPKHFHSA-N 445.003 4.915 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 224772110 IVJOHGUICWOWEP-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB CC(C)(C)c1ccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 225185268 KHOIBNMGJQCRTB-NKFKGCMQSA-N 432.520 4.543 0 40 IJAB CCN(CC)CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 225571749 UNMMLWLQXBATPV-UHFFFAOYSA-N 428.548 4.623 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3F)ccc2n1Cc1ccc(Cl)cc1 225784563 WQIIFGIOAHHUHR-UHFFFAOYSA-N 448.928 4.705 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2-c2ccc(C(=O)O)o2)cc1 226353625 YRXZIGMNXYRSLY-UHFFFAOYSA-N 436.283 4.517 0 40 IJAB COc1cccc(CN(C(=O)COc2cc(C)ccc2C(=O)O)[C@H](C)c2ccccc2)c1 257338250 YWPUZHRCRFRAMX-LJQANCHMSA-N 433.504 4.871 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc(Br)c1O 260755966 CMDQWLLOPXQVTF-DOPJRALCSA-N 448.386 4.928 0 40 IJAB CCOc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1NC(=O)c1ccccc1 408585686 IETRPACJTIXCLI-UHFFFAOYSA-N 430.570 4.729 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408588913 DBRJQWCXODXNMK-XMMPIXPASA-N 436.577 4.558 0 40 IJAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(SC)cc3)C(=O)O)o2)c1 408631128 CGLYNLRFFNXBKZ-IUXPMGMMSA-N 430.507 4.694 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@H]2C1 408685185 QGSCCNHRNXTZCA-HOCLYGCPSA-N 428.410 4.803 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)cc1 409108164 VTNFRDWKYBCFFD-UHFFFAOYSA-N 430.961 4.994 0 40 IJAB O=C(c1cccc(-n2nccc2C(F)(F)F)c1)N1CCn2cccc2[C@H]1c1ccccc1 501870319 KBGDLOKGHSIVLU-JOCHJYFZSA-N 436.437 4.938 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@H](c2n[nH]cc2-c2ccc(F)cc2)C1 585261920 UMZZXZFHQAHTCM-NRFANRHFSA-N 432.543 4.831 0 40 IJAB CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C2Cc3ccccc3C2)[C@H](F)C[C@H]1O 1529050378 NHXJEEIAJJWMNC-RGVFONNQSA-N 444.587 4.722 0 40 IJAB COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)C[C@H](C)CC4)cc1 664009 MMYLHZWHWHVHII-LLVKDONJSA-N 449.498 4.961 0 40 IJAB COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1 813376 QVRKUNNOJBNNEL-UHFFFAOYSA-N 442.522 4.660 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 1357183 JRQWFWQRFPOLPL-QHCPKHFHSA-N 442.544 4.551 0 40 IJAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1c2ccccc2CCc2ccccc21 1357552 WIOIWVZJXIVQQY-UHFFFAOYSA-N 447.951 4.871 0 40 IJAB COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1371165 UMGJZKBOLBYHAF-UHFFFAOYSA-N 431.492 4.981 0 40 IJAB Cc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 1442331 SDWHQKLXKGKTFY-QFIPXVFZSA-N 449.457 4.639 0 40 IJAB O=C(COC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)NC1CCCCC1 1915360 JREBLLKKAFWOHD-XNTDXEJSSA-N 427.928 4.924 0 40 IJAB O=c1[nH]c2nc(SCc3cccc4ccccc34)ncc2c(=O)n1-c1cccc(Cl)c1 2204077 QSEJJYUSMOCTSI-UHFFFAOYSA-N 446.919 4.568 0 40 IJAB Cc1c(OC(=O)CCCNC(=O)OCc2ccccc2)ccc2c3c(c(=O)oc12)CCCC3 2371337 WDJWOKNJCHOYFI-UHFFFAOYSA-N 449.503 4.592 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)n2-c2ccccc2)cc1 2624516 MMQKQWQKQNURSM-UHFFFAOYSA-N 432.549 4.873 0 40 IJAB CC(=O)c1ccccc1OCCSc1nc2ccccc2c(=O)n1-c1ccccc1F 3442927 JRTBJYPEYWFMHR-UHFFFAOYSA-N 434.492 4.899 0 40 IJAB Cc1ccc([C@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 4083660 UONDFHMNEAUERX-ZBLYBZFDSA-N 429.564 4.554 0 40 IJAB biogenic COc1cccc(-c2nc(COC(=O)c3ccc(-n4nc(C)cc4C)cc3)cs2)c1OC 8711777 NTVIJYYUXDUFAM-UHFFFAOYSA-N 449.532 4.987 0 40 IJAB CCOc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8852002 FZYBQWIHZOMJND-UHFFFAOYSA-N 445.541 4.593 0 40 IJAB CCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3C)s2)n1 9431802 FYXXHXYOZDDJIL-UHFFFAOYSA-N 438.003 4.947 0 40 IJAB O=C(/C(=C/c1cccs1)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)N1CCCC1 9578628 KQGKZYPTQGLJEW-GHRIWEEISA-N 433.558 4.876 0 40 IJAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)Nc3cccc(C(=O)NC4CC4)c3)sc2n1 9713846 NBWZSSYAOLPMKE-UHFFFAOYSA-N 430.533 4.848 0 40 IJAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cc2ccccc2o1 9789377 UVSVUXKFRXHLSW-KRWDZBQOSA-N 446.528 4.675 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(CSc2nnc(NC[C@@H]3CCCO3)s2)cs1 9846628 ITYCEPYACXZDOT-INIZCTEOSA-N 447.611 4.562 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)o2)cc1 10475573 XKONXLUNULCATP-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB COc1ccc(CNC(=O)Cc2csc(-c3c(Cl)cccc3Cl)n2)cc1OC 11865905 WUHUQJHKBBPYOM-UHFFFAOYSA-N 437.348 4.993 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NCC(=O)Nc2ccc(N3CCCC3)cc2)cc1 12577625 GKDYBRQWIPFPGS-UHFFFAOYSA-N 442.563 4.576 0 40 IJAB COc1ccc(-c2nc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)cs2)cc1OC 12612298 HYSVWBCNMZZPGK-GOSISDBHSA-N 434.521 4.681 0 40 IJAB Cc1ccc(C(=O)N[C@H](OC[C@@H]2CCCN3CCCC[C@H]23)C(Cl)(Cl)Cl)cc1 12661419 ZOLFVJQELZIKQS-YQVWRLOYSA-N 433.807 4.702 0 40 IJAB biogenic Cc1ccc(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)cc1 12766333 UETNSPZUAPDTAL-UHFFFAOYSA-N 446.334 4.987 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(C)cc1 12868567 AXNJFDZFGXXOAY-GOSISDBHSA-N 428.583 4.601 0 40 IJAB Cc1nc(C)c2c(C)c(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)sc2n1 13011970 VUIWJFPFSAMOQH-UHFFFAOYSA-N 448.514 4.593 0 40 IJAB CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1Cl)C1CC1)c1nnnn12 13477670 QPMTZNNBFFQKOM-UHFFFAOYSA-N 436.972 4.855 0 40 IJAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500093 NLGSGZTVTPFZDZ-OAQYLSRUSA-N 436.604 4.864 0 40 IJAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1 13502241 AEMCHXYZDAVXLG-XMMPIXPASA-N 447.535 4.516 0 40 IJAB CCc1cc2cc(C)c(C)cc2nc1SCC(=O)NCCc1ccc(OC)c(OC)c1 13503580 QEVLLCBHMULUFF-UHFFFAOYSA-N 438.593 4.882 0 40 IJAB Cc1ccccc1OCC(=O)NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1 14270514 DJYWOKMFQYHINV-UHFFFAOYSA-N 447.585 4.841 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)o2)cc1C 14526342 GIKWLGDNTMDVAT-LJQANCHMSA-N 429.524 4.691 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(NC(=O)CCC)ccc2Cl)c1 14831545 WHURDIXXTITQDD-UHFFFAOYSA-N 433.961 4.994 0 40 IJAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(Br)o1 15316384 WOGXIBFQRXGZEV-UHFFFAOYSA-N 434.117 4.840 0 40 IJAB COc1cc(CN(C(=O)c2ccccc2Br)C2CC2)ccc1OC(F)F 15517452 RCEJHGXMRLVNNF-UHFFFAOYSA-N 426.257 4.864 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)cc1Cl 15656686 QSKJBQMPTBJICI-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1cccc(CNC(=O)C2CCC(CNc3nc(=S)[nH]c4ccccc34)CC2)c1 15953312 RATWBJLBGUUSKO-UHFFFAOYSA-N 436.581 4.836 0 40 IJAB CCCn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n[nH]c1=O 16050252 NNKXRTUOFRLJRY-UHFFFAOYSA-N 434.974 4.517 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc(Cl)cc2)no1 16846884 RWCCKQTWSFMELG-UHFFFAOYSA-N 431.926 4.944 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2)cc1C 17053281 YEUJVYRJNNGACH-GASCZTMLSA-N 431.627 4.603 0 40 IJAB Cc1nc2c(c(N(Cc3ccccn3)Cc3ccco3)n1)CCN(Cc1ccccc1)C2 19286167 FFKUBLHHBJGWIN-UHFFFAOYSA-N 425.536 4.538 0 40 IJAB O=C(c1ccsc1)N1CCC2(CC1)CN(Cc1ccccc1)C[C@@H](c1ccccc1)O2 19371696 SLCXXECNNROSOS-DEOSSOPVSA-N 432.589 4.997 0 40 IJAB Cc1ncc(CN2CCC[C@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)s1 19705377 HWHHIPVTUQZVTN-JOCHJYFZSA-N 429.611 4.669 0 40 IJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20106546 LYEBIJRLLGNZCE-JOCHJYFZSA-N 438.549 4.900 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1C 20449459 CGCAEZGDDMGYOI-KRWDZBQOSA-N 438.524 4.835 0 40 IJAB Cc1cc(C(=O)N(C)[C@H](C)c2cccs2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 24236550 NOVMUYMGLLPIIH-GOSISDBHSA-N 434.627 4.619 0 40 IJAB CCc1ccc2oc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCCC3)cc(=O)c2c1 28289171 JLIJNZVQLMCIQS-OAQYLSRUSA-N 438.955 4.966 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 30870868 QOMCNKGAHGJJFD-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(C(=O)Oc2ccccc2/C=C2\C(=O)N(c3ccccc3F)C(=O)N=C2O)cc1 33768822 MAJVNRDZCBINQY-JXAWBTAJSA-N 444.418 4.860 0 40 IJAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccc(C(C)(C)C)cc1 38756221 ZSVAGNRZTRDABQ-IBGZPJMESA-N 442.625 4.791 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2Cl)C12CCCC2 49551060 CZXXWYKOOVUADL-OAQYLSRUSA-N 426.944 4.786 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(c2ccccc2F)CC1 57569370 ADDSERONHSPSLH-RUZDIDTESA-N 433.527 4.645 0 40 IJAB CCN(CC)C(=O)Cn1ccc2cc(NC(=O)CCC(=O)c3ccc(Cl)s3)ccc21 58149689 BJROPMOKRSSDHM-UHFFFAOYSA-N 445.972 4.826 0 40 IJAB CCOc1cc2c(c3[nH]c(C(=O)N[C@H](C)c4ccc(NC(=O)C5CC5)cc4)cc13)O[C@@H](C)C2 58161593 LPPPDFHVKCVKES-LSDHHAIUSA-N 447.535 4.730 0 40 IJAB CCS(=O)(=O)c1ccccc1C(=O)Nc1cc(NC(=O)Nc2ccccc2)ccc1C 58909494 QGXVKMHHQSNBOG-UHFFFAOYSA-N 437.521 4.685 0 40 IJAB COc1cccc(-c2noc(-c3nn(-c4cccc(Cl)c4)c(=O)c4ccccc34)n2)c1 64949863 KPFJELCNPBJWJA-UHFFFAOYSA-N 430.851 4.765 0 40 IJAB O=c1c2sccc2nc(SCc2cc(F)cc(F)c2)n1Cc1ccc2c(c1)OCO2 71327608 XLNVMKSCZMBZNQ-UHFFFAOYSA-N 444.484 4.806 0 40 IJAB COC(=O)[C@@](C)(c1ccc(Br)cc1)N(C)C(=O)c1cccc(C(F)(F)F)c1 72292709 ZICMUJJMFWYVNG-GOSISDBHSA-N 444.247 4.628 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cccc(Cl)c2)cc1 140341207 KGPAHZPSKLRCNW-UHFFFAOYSA-N 434.989 4.683 0 40 IJAB CCSc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)s1 222963864 MAPFBHNIIUQPIZ-UHFFFAOYSA-N 430.393 4.728 0 40 IJAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc21 223114389 FEKLOULFKOIBEC-UHFFFAOYSA-N 447.560 4.543 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223175670 QFZMEYRFUFQHLW-QFIPXVFZSA-N 426.626 4.950 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(C)c1 223257348 NYQGRWAZWJGSMZ-ZWKOTPCHSA-N 445.401 4.632 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)cc1 223261691 DRRHMODUJXMWIK-AREMUKBSSA-N 428.576 4.622 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1C 223477778 AFBBLHSXNWAQIU-FQEVSTJZSA-N 428.598 4.523 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)cccc3C)cc2C)cc1 224222273 NJWLRCLDGDNXAD-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB Fc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 224410626 HXQLGWITVHCKDM-GOTSBHOMSA-N 429.524 4.643 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1 225126352 PRZFRZUPOQKWKU-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225456562 PRRKSGYVGKXHNO-IAGOWNOFSA-N 435.395 4.910 0 40 IJAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC(C)CC4)cc3)CCOCC2)cc1 225568988 QRBQOQCYBNUTOG-UHFFFAOYSA-N 436.596 4.793 0 40 IJAB CCOc1cc(C(=O)OC)cc(Br)c1OCc1cccc(Br)c1 226326472 FFOBIPMWVDYUCK-UHFFFAOYSA-N 444.119 4.976 0 40 IJAB CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)Cc2cccc(C)c2)CC1 257223430 DXIDTIIJMHUFAR-UAPYVXQJSA-N 435.593 4.597 0 40 IJAB CCc1ncc(CN2CCC(Cc3ccccc3-c3cccs3)(C(=O)N(C)C)CC2)cn1 257263789 LRLQLXBIVIIHEO-UHFFFAOYSA-N 448.636 4.681 0 40 IJAB COc1ccc(CN(Cc2ccccc2)C(=O)COc2c(Cl)cccc2C(=O)O)cc1 257284939 PEYNTMUYFDLZBT-UHFFFAOYSA-N 439.895 4.655 0 40 IJAB O=C(N1CC[C@H](Cc2cccc3ncccc23)C1)C1(Cc2ccccc2F)CCOCC1 257305147 SOQNFZAVXVNSNL-HXUWFJFHSA-N 432.539 4.804 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccccc1C 408557136 LHGFAEOXYWDDJG-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1C 409244369 BOQUTYZPRAMVJU-FYJGNVAPSA-N 449.507 4.908 0 40 IJAB O=C(OC1CCCCC1)N1CCC2(CC1)Cc1ccccc1CN(Cc1cccnc1)C2=O 585105729 HLQMTCMOGJRONE-UHFFFAOYSA-N 447.579 4.718 0 40 IJAB C[C@@](CO)(NC(=O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1)c1ccc(O)cc1 1639162211 CVNKAXFWNGTKNK-VWLOTQADSA-N 447.922 4.536 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)n2-c2ccccc2)cc1 863272 MDZWGNVPDRQFQP-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCCC(C)C)cc2)N2C(=O)CCSC2=N1 2463664 QMSPTSFDDIOBCU-OAQYLSRUSA-N 430.570 4.713 0 40 IJAB O=C(COC(=O)Cc1coc2cc3c(cc12)CCC3)Nc1ccc(OC(F)(F)F)cc1 3358200 PFJUIOFIIYNMDI-UHFFFAOYSA-N 433.382 4.545 0 40 IJAB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1 4237192 DEDRAUKZVVHBDM-QFBILLFUSA-N 434.536 4.636 0 40 IJAB biogenic,in-vitro Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4c(c3)CCCC4)c3ccccc32)cc1 4555143 YIZQBSMCDCJFPP-MUUNZHRXSA-N 425.528 4.881 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cc1cccs1 8666224 RJEBTOHXWNTDIL-DEOSSOPVSA-N 433.577 4.515 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1)c1ccccc1 9128805 LVIYQWAXEJPCTO-HNNXBMFYSA-N 448.504 4.551 0 40 IJAB COc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)c1 9446158 MAAGMSVTZDQZMS-QFIPXVFZSA-N 446.890 4.904 0 40 IJAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccccc2OC)cc1OC 10246652 DXPVOOLGLPEEID-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 12195130 BCDYTFNOOYYMDB-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)NC[C@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 12786034 MBFRKUWZEDYGRE-HOTGVXAUSA-N 444.000 4.860 0 40 IJAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1)c1ccoc1 12879365 RNPHXYYYJVJKFQ-UHFFFAOYSA-N 436.464 4.932 0 40 IJAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(F)c1)OCc1ccccc1 12920258 UTXACMHSEUGEFY-HSZRJFAPSA-N 431.467 4.783 0 40 IJAB CC(C)(C)NC(=O)[C@@H](c1ccccn1)N(C(=O)c1ccc(Cl)nc1)c1ccc(F)cc1 13563937 DWPDFYZWDBYIGD-HXUWFJFHSA-N 440.906 4.572 0 40 IJAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16215148 ZTSHMEGOYKXIJS-UHFFFAOYSA-N 449.315 4.980 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2cccc(OC)c2)C1 19641248 DEEOVNPDQYMCIE-AWEZNQCLSA-N 444.553 4.717 0 40 IJAB CCc1nc(C)c(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)o1 19687464 AGRRTNOAQCSJOX-SFHVURJKSA-N 439.947 4.699 0 40 IJAB O=C1C[C@H](C(=O)N2CCC(c3ccc(Cc4ccccc4)cn3)CC2)c2ccccc2N1 19690529 PPOYXIGBAQXOMJ-QHCPKHFHSA-N 425.532 4.504 0 40 IJAB Cc1nc([C@@H]2CCCN2Cc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1 19755009 BRQNXFZPPVEPHA-QFIPXVFZSA-N 438.934 4.845 0 40 IJAB O=C1COc2ccc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)cc2N1 19796409 HTONTEKSQUBFCN-UHFFFAOYSA-N 441.512 4.912 0 40 IJAB COc1cccc(-c2nnc(CSc3nc(-c4ccc(Br)cc4)n[nH]3)o2)c1 19927913 MNSLEGLXSLXIDH-UHFFFAOYSA-N 444.314 4.585 0 40 IJAB Cc1ccccc1-n1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1 28047365 XJDWXURRHSJNSP-UHFFFAOYSA-N 444.560 4.563 0 40 IJAB O[C@H](COc1ccc(Br)cc1)CN1CCC[C@H]1c1nc2ccccc2s1 35288722 ICEBFHLIAHJSLW-YJBOKZPZSA-N 433.371 4.636 0 40 IJAB COc1ccc2c(c1)[C@H](NC(=O)C1CCN(Cc3ccccc3Cl)CC1)CC(C)(C)O2 44855524 NGBROKHPYQTDCL-JOCHJYFZSA-N 442.987 4.979 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2F)cc1 46079101 XZASUSLMDZKWIO-UHFFFAOYSA-N 446.478 4.848 0 40 IJAB C[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487936 WIQAZFRAKMLUBV-ZDUSSCGKSA-N 433.986 4.594 0 40 IJAB CC(C)C[C@H](NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1cccc(C(F)(F)F)c1 58218096 KBZRZFZRACMAHO-FQEVSTJZSA-N 446.469 4.872 0 40 IJAB CCOc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(OCC)cc4)cc23)cc1 67290244 IHXMAZSNVUVXAO-UHFFFAOYSA-N 448.548 4.925 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)[nH]n2)cc1 72331248 QDULYXDENNKSPL-UHFFFAOYSA-N 438.959 4.871 0 40 IJAB Cc1cc2nc([C@@H]3CCCN(C(=O)c4ccc5ncccc5c4)C3)cc(C(F)(F)F)n2n1 72340928 UCLUFMGUYXQOTJ-QGZVFWFLSA-N 439.441 4.625 0 40 IJAB Cc1cc(C)n(CCC(=O)N2CCC[C@H](c3[nH]c4ccccc4c3-c3ccncc3)C2)n1 72396382 ZEAPWRFUHUMMIT-NRFANRHFSA-N 427.552 4.840 0 40 IJAB C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 95434545 YIJZRQQWWPXCNZ-KBPBESRZSA-N 435.977 4.839 0 40 IJAB OCCCc1nc2n(n1)[C@H](c1cccc(Br)c1)C=C(c1ccc(Cl)cc1)N2 100869034 BWGNMGOCYBOTSU-SFHVURJKSA-N 445.748 4.675 0 40 IJAB COc1ccc(-c2csc(C3=C(O)CN(c4ccc5oc(=O)ccc5c4)C3=N)n2)cc1 102717347 ITDWHGBOVUHJKT-UHFFFAOYSA-N 431.473 4.692 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 143857359 LZLCEFCUVTUDTF-UHFFFAOYSA-N 438.593 4.559 0 40 IJAB O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)NC(c1ccccc1)c1ccccc1 206845918 PBJOKSGQFPDBPT-QFIPXVFZSA-N 440.503 4.634 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C 222685068 YOHFPAVHSNUTLD-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(C)c1C 223018631 BCIXCWVSEVNIHM-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1C 223067712 MFEFPKSRBBIHHM-ICSRJNTNSA-N 445.003 4.976 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1 223070597 UCVNVDOPWNQDNP-GOSISDBHSA-N 434.561 4.950 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223095447 AUFGIBUSICQFIA-QGZVFWFLSA-N 433.017 4.807 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC3CCCCCC3)cc2C)cc1 224015480 IKDNKBMRBRYRMN-UHFFFAOYSA-N 444.597 4.895 0 40 IJAB Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccccc1 225275810 NQUPNLHUVJGUPH-UHFFFAOYSA-N 448.466 4.745 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 225454262 RQNLGLDAWVLISE-RTWAWAEBSA-N 426.626 4.603 0 40 IJAB Nc1nnc(CCc2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)o1 226342454 JRCIEZHRLBXBHW-UHFFFAOYSA-N 426.673 4.571 0 40 IJAB Cc1ccc(C2(C(=O)N3CCC[C@H](Cc4ccc5cc[nH]c5n4)CC3)CCOCC2)cc1 257212945 CFNWDEGIUYWENH-NRFANRHFSA-N 431.580 4.791 0 40 IJAB Cc1nc(Nc2cccc([C@H]3CN(C(=O)c4cccc5cccnc45)CCO3)n2)sc1C 257304900 SNONVMYJDHLZBM-HXUWFJFHSA-N 445.548 4.660 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C(=O)NCc2ccccc2)c1C 409116652 JVIICUDNPABCCM-UHFFFAOYSA-N 440.496 4.555 0 40 IJAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2)C1 585261921 UMZZXZFHQAHTCM-OAQYLSRUSA-N 432.543 4.831 0 40 IJAB O=C(COc1ccc(Cl)cc1)NC1CCC(N[C@H]2Cc3ccc(Cl)cc3C2)CC1 1621558365 LMOJMTGODXNISJ-CBNMVNINSA-N 433.379 4.557 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C 682102 FJFXWMJGENYTAQ-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 900622 RJIVIFAVQNVRTP-UHFFFAOYSA-N 430.533 4.733 0 40 IJAB CC(C)CNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 996203 QWIUAHSNHZXQIB-UHFFFAOYSA-N 441.251 4.563 0 40 IJAB O=C(Nc1cc2c(n(Cc3cccc(Cl)c3)c1=O)CCCC2=O)c1cccc(Cl)c1 1401820 BLJNHCAAQXFDHO-UHFFFAOYSA-N 441.314 4.975 0 40 IJAB CCSc1cc(C(F)(F)F)nc2c(I)c(C(C)(C)C)nn12 2581923 RFSPBAZHICARMT-UHFFFAOYSA-N 429.249 4.762 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nnc2-c2cccnc2)cc1 2623368 WEQIHYDNORHSBF-UHFFFAOYSA-N 447.564 4.658 0 40 IJAB CCOC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C(F)(F)F)c1 2720954 GRCUSBGMVRSRES-UHFFFAOYSA-N 447.438 4.541 0 40 IJAB CCOc1ccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1OCC 3231663 SYRZQVGSRJBBIW-UHFFFAOYSA-N 425.453 4.594 0 40 IJAB COC(=O)c1ccccc1N/C=C1/C(=O)N(c2ccc(C)cc2C)C(=O)c2ccccc21 3282988 HOJIETNXWUJGMT-RCCKNPSSSA-N 426.472 4.730 0 40 IJAB CC(C)c1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1 3294389 YDDWZMXNPMLAOB-UHFFFAOYSA-N 443.572 4.918 0 40 IJAB O=S1(=O)[C@@H]([C@@H](c2ccccc2)N2CCCCC2)[C@@H](N2CCCCC2)[C@H]1c1ccccc1 4973111 KJCFJAOAXVRAHX-ZJSPYRCASA-N 438.637 4.606 0 40 IJAB Cc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6245317 ROWJWMSZVLPLAO-UHFFFAOYSA-N 447.516 4.557 0 40 IJAB COc1ccc(CN2C[C@@H](c3nc4ccccc4n3C[C@@H]3CC3(Cl)Cl)CC2=O)cc1 8786961 NXERRXWHPVJMPI-IRXDYDNUSA-N 444.362 4.755 0 40 IJAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl 8801751 QHHAGKKNDWKSAB-FQEVSTJZSA-N 437.883 4.676 0 40 IJAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCC1)C1CCC1 8825447 PEEKZBYLNKBLLV-UHFFFAOYSA-N 447.988 4.870 0 40 IJAB CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1)N(C)C 8902000 UTLMJOAUMHTXPE-QFIPXVFZSA-N 434.609 4.803 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(-c3ccc(F)cc3)n2N)c2ccccc2)c1 8938436 BKLKTQLVZIXBLY-NRFANRHFSA-N 447.539 4.887 0 40 IJAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nnc(-c3cccnc3)n2C)c1 9056150 AMTXQLBAXSLWGZ-UHFFFAOYSA-N 429.549 4.511 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)CC1 9062967 OKPRJAPAXOSJKR-UHFFFAOYSA-N 433.596 4.862 0 40 IJAB Cc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238271 FNRGXWFEFJSGLT-LEWJYISDSA-N 427.533 4.651 0 40 IJAB COc1ccc(OC)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 9373463 YCRRLBPUMFRYGY-UHFFFAOYSA-N 442.471 4.715 0 40 IJAB OCCn1c(CSc2nnc(-c3cccs3)n2C2CC2)nc2ccc(Cl)cc21 9378241 SZBPHLRUMOBDTG-UHFFFAOYSA-N 431.974 4.629 0 40 IJAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 9422195 LQKZKLFCIIATAJ-UGWJNKPKSA-N 448.950 4.597 0 40 IJAB COc1ccc(C(C)=O)cc1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9672074 YNKNIMAHIPZRFP-UHFFFAOYSA-N 437.517 4.506 0 40 IJAB CCOc1cc(C(=O)Nc2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)cc(OCC)c1OCC 9737918 OYWPJXRTJQWUHJ-HNNXBMFYSA-N 438.524 4.531 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(s1)COc1ccccc1-2 10021105 FYFGLIDTXLPSRU-UHFFFAOYSA-N 448.953 4.549 0 40 IJAB CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)N[C@@H](C)CCc3ccccc3)c2)cc1 10213237 FTWPKWBNDQJYJN-IBGZPJMESA-N 445.515 4.573 0 40 IJAB O=C(Nc1ccc(CN2CCCC2)cc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 10277066 RYSBBGOLOGVCQP-UHFFFAOYSA-N 437.547 4.842 0 40 IJAB CCOc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 10294337 PNHZMLGXBHWBSO-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)c(Br)c1 11025064 HDDQWKVWKQFJMW-UHFFFAOYSA-N 447.112 4.625 0 40 IJAB O=C1c2cccc(N3CCN(C4CCCC4)CC3)c2C(=O)N1Cc1cc2ccccc2s1 12149696 LMWOOIXHTGDILH-UHFFFAOYSA-N 445.588 4.762 0 40 IJAB COc1cccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)O2)c1 12628533 QXHFMWZPUONQPT-ZHZULCJRSA-N 433.847 4.912 0 40 IJAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2)cc1 12636438 SPYAOYLTVAIWHB-JOCHJYFZSA-N 434.565 4.547 0 40 IJAB CC[C@H](C)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12649204 NBRNEBZSLMEYFA-ZDUSSCGKSA-N 444.384 4.511 0 40 IJAB Cc1cccc(-n2c(SCc3nnc(C)o3)nc3sc4c(c3c2=O)CCCS4)c1 12764938 FCZPXTYFJMYULY-UHFFFAOYSA-N 442.591 4.778 0 40 IJAB C[C@@H](C1CC1)N(C)C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 12785508 IBCKJEBNSDZDKF-LBPRGKRZSA-N 427.353 4.665 0 40 IJAB CC(C)(C)C(=O)Nc1cccc(C(=O)NCCCCCc2nc(-c3cccs3)no2)c1 12788441 APHYZIXCPUNMPZ-UHFFFAOYSA-N 440.569 4.926 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cc(C)ccc1C 12869112 ZAMIQYBWCDJXNY-IBGZPJMESA-N 442.610 4.909 0 40 IJAB COc1ccc(OC)c(NC(=O)Cc2csc(-c3cccc(Br)c3)n2)c1 12997026 UOYWTXYFUYGIRO-UHFFFAOYSA-N 433.327 4.771 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccccc3Cn3cccn3)cccc2c1=O 13013014 URSFLKDTSIJDRI-UHFFFAOYSA-N 449.510 4.943 0 40 IJAB COc1ccc(CC(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccc(OC)cc2)cc1 13759397 BGJSJWKXNHZGLX-UHFFFAOYSA-N 442.515 4.630 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1C[C@@H]1CCCO1 13770349 JXJRNLZSYILYNO-DJJJIMSYSA-N 430.287 4.824 0 40 IJAB O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cccc(Br)c2)c1 13941642 JIUJOVKJDQYVJZ-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4cccc(C(F)(F)F)c4)C3=O)ccc2c1 14129676 WFERWAIMUUWRMB-QFIPXVFZSA-N 428.410 4.834 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)Nc1nc(-c2ccc(F)c(F)c2)cs1 14634649 GFSIFGYQCBBMBG-UHFFFAOYSA-N 431.489 4.556 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nccn2nc(-c3ccc(F)cc3)cc12 16841449 AMIDYWVZSUHOKT-UHFFFAOYSA-N 442.903 4.928 0 40 IJAB Cc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)cc3)n2)c1 16846559 PGCICMSVVTXFRV-UHFFFAOYSA-N 429.498 4.738 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c(Cl)c1 17098681 BYXMUDGHWKGWSU-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(Br)cc1 17191774 TVOFXYXQPBCSND-UHFFFAOYSA-N 439.338 4.890 0 40 IJAB COc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 20152187 HYKHLAAWCYOJBY-UHFFFAOYSA-N 440.908 4.841 0 40 IJAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(F)c2)c1 21577227 RKVMVGYUJMMFTI-UHFFFAOYSA-N 445.560 4.740 0 40 IJAB COc1ccc(CN2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1F 22069636 RHPANKAZPVWQCH-UHFFFAOYSA-N 445.494 4.601 0 40 IJAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCC[C@H]1c1cccs1 23936648 DLOZVYURQJFVFG-QFIPXVFZSA-N 445.588 4.619 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24982317 VIFFHYWRZCEEDN-UHFFFAOYSA-N 427.854 4.926 0 40 IJAB O=C(Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)C1CCN(C(=O)C2CC2)CC1 25792441 MFRMEVNLHGLWAW-UHFFFAOYSA-N 430.907 4.645 0 40 IJAB O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(Br)cc1 28227873 OFALKDWGIBYSHZ-UHFFFAOYSA-N 431.256 4.754 0 40 IJAB CC(=O)N(c1nc(Cn2cnc3ccsc3c2=O)cs1)c1c(C)cc(C)cc1Cl 31788493 QFSZHEDZWILEOO-UHFFFAOYSA-N 444.969 4.918 0 40 IJAB CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 33780157 YWKZERMIHXDQBN-YVLHZVERSA-N 434.876 4.553 0 40 IJAB CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)O 35897973 IDIUWGASGGLCDL-JFRXWTBNSA-N 439.533 4.832 0 40 IJAB Cc1c(C(=O)NCC2CCC(c3nc4ccccc4n3C)CC2)cnn1-c1ccccc1 38671757 ZNJNENHRIZZRFO-UHFFFAOYSA-N 427.552 4.771 0 40 IJAB Cc1cc(=O)c(C(=O)N2CCCCc3ccccc32)nn1-c1cccc(C(F)(F)F)c1 40133973 VNXNAKBZFWYTEG-UHFFFAOYSA-N 427.426 4.543 0 40 IJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 44903937 OFQTXFFUCUYXES-RUZDIDTESA-N 439.515 4.961 0 40 IJAB O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)Nc1ccc(OC(F)F)cc1 58003228 RLPGOMYOFWNWCD-UHFFFAOYSA-N 431.435 4.974 0 40 IJAB COc1cc(NC(=O)N[C@@H](c2cccs2)C2CCCC2)c(C(=O)N(C)C)cc1OC 58017872 YLOIVXLGGWOGSO-HXUWFJFHSA-N 431.558 4.520 0 40 IJAB CCOc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)cc1 67292847 CYHJBEKPRVSWAI-YXKKDJNZSA-N 426.900 4.626 0 40 IJAB COc1ccc(OC)c(/N=c2\oc3c(OC)cccc3cc2C(=O)Nc2cccc(C)n2)c1 67295639 BOJLVKSTTQHJCX-RFBIWTDZSA-N 445.475 4.647 0 40 IJAB O=C(NC1CC1)c1ccc(CN(Cc2ccco2)C(=O)c2cc(Cl)ccc2F)cc1 89797690 BUDMVZJJXWFENV-UHFFFAOYSA-N 426.875 4.807 0 40 IJAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCC3=CCCCC3)cc2)S(C)(=O)=O)c1 95471631 QDHFTMXNVWXYBQ-UHFFFAOYSA-N 440.609 4.890 0 40 IJAB CCCc1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)no1 100219442 CFVONQYDCJAGDR-MAEOIBBWSA-N 445.523 4.929 0 40 IJAB Cc1c(Cl)cccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@@H]2C1=O 101028609 UZHWSKWLWRXIMO-FKBYEOEOSA-N 436.870 4.839 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 205710105 ZKWYNFIXGLEARF-YBFXNURJSA-N 445.924 4.907 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OC(C)C 214511363 XQPKCWBCSNKPJJ-DEDYPNTBSA-N 440.521 4.548 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl 222394174 SQTFHXKBVKSLLN-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 222947605 VGOOBNUCQZHIGQ-INIZCTEOSA-N 437.367 4.706 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 223067124 QKUOFFXBFSRKLS-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc(C)c1Cl 223121641 ZZFLVFJFTSXMCD-IBGZPJMESA-N 445.003 4.710 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1C 223473803 TYURQFSMFBLALD-SFHVURJKSA-N 437.005 4.689 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223596550 GXNRJTXKRYVWAH-MRXNPFEDSA-N 436.980 4.574 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 223794889 VNHYDVNUGFLDKI-OAQYLSRUSA-N 430.976 4.751 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCCc2ccccc21 223977158 JVIMVQFSUDKUKS-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2C(C)(C)C)[C@H](C)C(=O)NCC(C)C)cc1 224205407 LNIIVUSBWJFNQG-OAQYLSRUSA-N 438.612 4.861 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCCCC3)c(Cl)c2)cc1 224241216 SBQRPZSJCKSYLX-UHFFFAOYSA-N 434.989 4.926 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224545570 DFSWNLQSWDVOMB-QHCPKHFHSA-N 426.626 4.890 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 224614939 LKIQWPNKGPKCHP-VXKWHMMOSA-N 447.951 4.803 0 40 IJAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1C 225041299 HWRWVKRVRHNTOV-BJKOFHAPSA-N 433.625 4.995 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 225214436 YRWPFAYKWCIYLF-QFIPXVFZSA-N 430.976 4.669 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)C 225378687 XEQQTALSXLLPOB-PMACEKPBSA-N 440.584 4.529 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 225677038 FMEIDEYUUCVUTK-INIZCTEOSA-N 436.980 4.761 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 408678170 GQAUGSFIBVKOSH-UHFFFAOYSA-N 449.787 4.509 0 40 IJAB Cc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(F)cc2)c(C)c1 408697116 HNOMGGCJSISXGL-UHFFFAOYSA-N 429.451 4.730 0 40 IJAB CCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1 409099340 LFQZVVNCIAKUPI-UHFFFAOYSA-N 442.588 4.829 0 40 IJAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1 409238354 XCCHDUBYUAHEAC-YBFXNURJSA-N 436.851 4.700 0 40 IJAB COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3ccco3)ccc2c1 1547139102 JRJBQYPPJCXDIS-UHFFFAOYSA-N 443.455 4.975 0 40 IJAB biogenic CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 677249 GBPSGLYLJFGPOL-LFIBNONCSA-N 426.925 4.817 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CCCCC1)NC(=O)Nc1ccccc1 1035685 AXMSQLSYJJXFOV-UHFFFAOYSA-N 441.582 4.952 0 40 IJAB Cc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1C 1365733 MCGGTUITBAMTTL-FQEVSTJZSA-N 433.474 4.784 0 40 IJAB aggregator CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)c3ccccc3Cl)cc2c1 1366929 ZFHKSQRZLMSQAG-UHFFFAOYSA-N 447.922 4.818 0 40 IJAB CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1ccc(OC)cc1 1438655 NTFMVIDAYCOSFZ-UHFFFAOYSA-N 435.520 4.810 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccc(C)cc1 2691091 VGOCAMOMZRXTOX-UHFFFAOYSA-N 433.529 4.590 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)c1 2716507 CIMRCQSDVMNIBU-UHFFFAOYSA-N 432.495 4.659 0 40 IJAB CC(C)Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2ccccc2c1=O 3410770 GBBCLOCKOBFADL-UHFFFAOYSA-N 448.573 4.567 0 40 IJAB COc1ccc([C@@H]2[C@H](C(=O)Nc3nc4ccccc4s3)c3ccccc3C(=O)N2C)cc1 3657633 FEBCEFRBBZOSBA-FGZHOGPDSA-N 443.528 4.854 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(COc2ccccc2)o1 8753927 JCPGHVVAKLTUQU-UHFFFAOYSA-N 430.298 4.902 0 40 IJAB CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1 8829324 RRELPZIEZSCVER-UHFFFAOYSA-N 429.520 4.778 0 40 IJAB CN(C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 8862263 FZIZOQUKUGDMRQ-UHFFFAOYSA-N 428.945 4.601 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)cc1 9234753 CCTFRYGZIOQRDX-GZTJUZNOSA-N 434.439 4.943 0 40 IJAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9255959 UMGYBCMYFPBYFU-GOSISDBHSA-N 435.549 4.891 0 40 IJAB Cc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCO4)n2c1 9289296 JIMPYTDOBVDIMV-UHFFFAOYSA-N 428.492 4.619 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1cc(C)c(Br)cc1C 9318180 GTKJJLHCHIWRRC-UHFFFAOYSA-N 437.359 4.764 0 40 IJAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Nc3ccc(OC)cc3)c2c1C 9509050 LLBNWQRMBXTBPU-UHFFFAOYSA-N 440.569 4.915 0 40 IJAB Cc1oc2cc(OCC(=O)Nc3ccc4c(c3)OCCO4)ccc2c(=O)c1-c1ccccc1 9789865 YFXAUWQFDNWATG-UHFFFAOYSA-N 443.455 4.557 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)Nc4ccc5c(c4)NC(=O)[C@H](C)O5)sc32)cc1 9914412 HHYSJQWURLPSNO-HNNXBMFYSA-N 446.532 4.735 0 40 IJAB O=C(COC(=O)c1cccc(Br)c1)Nc1c(Cl)cccc1C(F)(F)F 9982447 PAWNQRFSEWVWGD-UHFFFAOYSA-N 436.611 4.917 0 40 IJAB COc1ccc([C@H](CNC(=O)N[C@H]2CCSc3c(F)cccc32)N2CCCC2)cc1 10037553 SXNLTJPLHRTJLR-SFTDATJTSA-N 429.561 4.508 0 40 IJAB CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 10326873 NJQBJMPKEILQMX-UHFFFAOYSA-N 428.598 4.946 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3csc(C)c3C)C1)N2 12181695 FBCWIBOGUWAJGM-BHYGNILZSA-N 426.508 4.710 0 40 IJAB Cc1cc(NC(=O)CCc2ccccc2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442361 BJDICHBQYOQJSH-UHFFFAOYSA-N 432.505 4.604 0 40 IJAB Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1 12644673 VQGZKPJVMXVSBN-UHFFFAOYSA-N 440.657 4.733 0 40 IJAB CC(=O)N(c1nn(CN2CCc3sccc3[C@H]2c2ccccc2)c(=S)s1)C1CC1 12949133 DVQPINHEHSFTKB-LJQANCHMSA-N 442.635 4.856 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)COc1ccc(Cl)cc1)CC2 13041396 BTOLFGLASBZMBN-HSZRJFAPSA-N 443.952 4.972 0 40 IJAB CCCOc1c(Br)cc(C(=O)Nc2nnc(CC(C)C)s2)cc1OC 13112223 GRIVARJTHZRMIL-UHFFFAOYSA-N 428.352 4.549 0 40 IJAB CCOc1cc(CNCc2ccccc2Cl)ccc1Oc1nnnn1-c1ccccc1 13717713 IAQNAXMULZRJMU-UHFFFAOYSA-N 435.915 4.797 0 40 IJAB Cc1sc2nc(S[C@H](C)C(=O)N3CCc4ccccc43)n(CC(C)C)c(=O)c2c1C 14075770 IJDTZRVCZHSWRK-MRXNPFEDSA-N 441.622 4.801 0 40 IJAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1 15659618 RMGUYBFXTMUGFD-DDOAZUFRSA-N 447.490 4.808 0 40 IJAB Cc1ccc2nc(COc3ccccc3NC(=O)Nc3cccc(C)c3C)cc(=O)n2c1 15865490 LVXBTTKOGYLLGS-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(C)C)cc3)cc2)cc1 16293445 JZGPWJIEMLERSD-UHFFFAOYSA-N 438.549 4.937 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)sc2c1 16321482 DVGBNMHOJZAFGS-UHFFFAOYSA-N 439.349 4.688 0 40 IJAB COc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(Cl)cc1 16973299 BTILXKBJQPIKLJ-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)c(F)c1F 17095248 OJLKFXOKKBXNCZ-UHFFFAOYSA-N 427.206 4.685 0 40 IJAB O=C(Cc1cc(F)ccc1F)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376509 FPSROYHGYAMSHT-UHFFFAOYSA-N 434.446 4.512 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19448697 CURQNQONOSSYAI-YWEHKCAJSA-N 445.607 4.615 0 40 IJAB COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 19568954 RCCXDFAGLGPRER-CPJSRVTESA-N 433.527 4.613 0 40 IJAB C[C@H](NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 20010227 XGJBARDMECYYBK-KRWDZBQOSA-N 434.989 4.541 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(F)cc2)cc1 20236178 FUOINGBAMNMCDF-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CCc1ccc(Cn2nccc2NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 21599865 KWVOSBOCTGECRI-UHFFFAOYSA-N 428.540 4.949 0 40 IJAB Cc1nc2ccc(NC(=O)COc3ccccc3F)cc2c(=O)n1-c1ccc(Cl)cc1 22499929 UGCMPEMLOOLREY-UHFFFAOYSA-N 437.858 4.504 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2cc(C)ccc2C)c1 24983007 ZPMYTZOLRZTXBO-UHFFFAOYSA-N 441.018 4.718 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc(NC(=O)[C@H]2CCCO2)c1 25057398 NEFVJENMJQTFIQ-PKTZIBPZSA-N 434.923 4.977 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)c1)[C@@H]1CCCO1 25904526 JPEJSBOJYBCZQL-GMAHTHKFSA-N 432.545 4.654 0 40 IJAB S=C(NCc1ccccc1)N(Cc1ccccc1)c1nc2c(Cl)ncnc2s1 26897062 GMRJTVNCPZHTOX-UHFFFAOYSA-N 425.970 4.821 0 40 IJAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1 27267587 SISUAAKMNMNIML-UHFFFAOYSA-N 437.569 4.600 0 40 IJAB O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(COc2ccc3c(c2)OCO3)o1 28227575 XRNCVSYGDXAYOQ-UHFFFAOYSA-N 427.482 4.739 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)no2)cc1 32622945 SEKKIQJJMPCHJO-JOCHJYFZSA-N 439.943 4.961 0 40 IJAB Cc1ccc(C)c(Sc2cc(N3CCC(C(=O)NCCc4ccccc4)CC3)ncn2)c1 33312062 VWSZIHCEYOUMTM-UHFFFAOYSA-N 446.620 4.820 0 40 IJAB COc1ccccc1Cn1cnc2c3cc(C)ccc3n(Cc3ccccc3F)c2c1=O 35400669 PPOQOVDVBUSDFZ-UHFFFAOYSA-N 427.479 4.904 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N[C@H]3CCC[C@H](C)[C@H]3C)cc2)cc1 35907745 YAJYPWFLDBNJMO-MRUHUIDDSA-N 447.626 4.607 0 40 IJAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3C[C@@H](C)O[C@H](C)C3)o2)c1 39843999 KTXZKTCXQLQXIK-HZPDHXFCSA-N 446.956 4.750 0 40 IJAB O=C(Cn1ccc2ccc(OCc3ccccc3)cc21)Nc1nnc([C@H]2CCCO2)s1 40268246 HIECLNULOFTUSV-HXUWFJFHSA-N 434.521 4.562 0 40 IJAB Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccccc1 40396295 KGPJIPFUKZUYSE-UHFFFAOYSA-N 437.478 4.883 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccccc1F 57489097 OOUXNBRCMBIJNB-UHFFFAOYSA-N 445.566 4.632 0 40 IJAB Cc1cc(-n2c(SCC(=O)Nc3ccccc3)nc3ccsc3c2=O)ccc1F 57489463 XLSIOFDCVRHHIY-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB CCCCc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1 57489866 ACPOQLZXFJNGSI-UHFFFAOYSA-N 447.560 4.504 0 40 IJAB CC(C)[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2ccccc2[nH]1 68785719 MVIOBCPMVAMRBZ-LAUBAEHRSA-N 438.959 4.582 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1C(=O)C1CCCC1 72370723 QTAJERQUJNVXAG-IBGZPJMESA-N 442.625 4.781 0 40 IJAB COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCCC2)c(OC)c2c1OCO2 85412400 VLVLMJJTAUIGHF-FQEVSTJZSA-N 445.541 4.704 0 40 IJAB CCCNC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CC2 96915623 APLIKJBYXVHGFN-KAKMCVKYSA-N 444.531 4.802 0 40 IJAB COc1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1Cc1ccccc1 101985777 DDZPXPCTAMUKLB-CUFNRJLSSA-N 432.564 4.700 0 40 IJAB Cc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc(C)c1Cl 102077633 BXIYIWNAVDDZBX-VXAPCQRLSA-N 447.918 4.734 0 40 IJAB Cc1ccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1C 222555582 LGCKHAIPYDPKSH-JOCHJYFZSA-N 436.577 4.520 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1 222727344 OSMGLYFYBXDFIW-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1cccc(CN(C(=O)CCSCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 222738286 SBNZLGXOQBIJDF-HXUWFJFHSA-N 426.626 4.950 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 223283752 FGZQVQLMVPXEMN-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C 223754368 GSAFRFIDJKDIIS-HXUWFJFHSA-N 436.596 4.839 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 223808798 JIQYFTWPSZLGNN-HXUWFJFHSA-N 434.939 4.582 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3OC)c2)cc1 224243845 UWUPMRDLOFKUSQ-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F 224641540 HBFJIUHTXKQNJV-INIZCTEOSA-N 436.980 4.654 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12 225040089 ZLPGNNSQGWLOBH-LEWJYISDSA-N 432.564 4.859 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 225123160 DYQNRQBFUBZWTP-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN(C(=O)c4ccc5c(c4)ncn5C)C3)c2)cc1 257206979 BFRXUVVKADFNEX-NRFANRHFSA-N 440.547 4.972 0 40 IJAB Cc1cccc(CC(=O)N2CCC(Cc3ccc(-c4cccc(C)c4)cc3)(C(N)=O)CC2)c1 257344731 ZYLLFJWUKUEBSI-UHFFFAOYSA-N 440.587 4.850 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260932872 NFJDCHFCLOPNHX-NTKDMRAZSA-N 442.625 4.604 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ccccc34)C2)c(C)c1 408554918 VNYLJQKSNWWJPW-NRFANRHFSA-N 436.577 4.804 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 408666671 ONRWOADPAZEMHQ-UHFFFAOYSA-N 436.430 4.613 0 40 IJAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@H]12 408674393 ZRFLCKAETLVTSE-KMTJZVEASA-N 440.421 4.659 0 40 IJAB O=C(c1ccccc1Cl)N(Cc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408687150 SXXVSQQLTQMEGB-FEBSWUBLSA-N 443.330 4.582 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408689251 XZMPUEGRTUXTGL-ZMYBRWDISA-N 445.346 4.972 0 40 IJAB COc1ccc(-n2nc(C(=O)Nc3ccccc3OC)nc2-c2ccc(Cl)cc2)cc1 408699981 XZSFCPULROLHPK-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB CCOc1cc(/C=C2/N=C(Cc3ccccc3)OC2=O)ccc1OC(=O)c1ccccc1 408840501 BQCAUMCSCLCQNM-RCCKNPSSSA-N 427.456 4.843 0 40 IJAB Cc1ccc(OCc2nn(CC(=O)Nc3ccc(Br)c(C)c3)c(=S)o2)cc1 409156128 RYMCPIMBXVJCNI-UHFFFAOYSA-N 448.342 4.803 0 40 IJAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCC[C@H]2C)cc1C 409199472 DORMWAJBNOIRGO-HXUWFJFHSA-N 434.609 4.968 0 40 IJAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1 409354305 BUCLGCLSGMYWQU-XDHOZWIPSA-N 444.940 4.895 0 40 IJAB COc1ccc([C@H]2CCCN2CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1OC 514112866 KTBJWZNIFCFWDB-OAQYLSRUSA-N 437.565 4.911 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 674603 KOUISYGOIAWWCU-UHFFFAOYSA-N 434.561 4.988 0 40 IJAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21 990074 AXOKOZCVNRSQNA-MUUNZHRXSA-N 425.528 4.881 0 40 IJAB COc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1 1453405 LNRQJWXGFRFHKS-UHFFFAOYSA-N 433.327 4.523 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1C1CCCCCCC1 2113310 YAQKSTRKTJPXOJ-IGKIAQTJSA-N 441.575 4.966 0 40 IJAB biogenic CCN(CC)CCNc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 2212087 BPWGOBQSFIZJDB-UHFFFAOYSA-N 425.577 4.575 0 40 IJAB CCN(CC)C(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(Cl)cc1 2330309 UKNWKDKLNICJHK-UHFFFAOYSA-N 444.988 4.769 0 40 IJAB CC[C@H](C)NC(=O)c1c(N)n(-c2ccc(N(CC)CC)cc2)c2nc3ccccc3nc12 2437577 CERJWKQGJPADFY-INIZCTEOSA-N 430.556 4.530 0 40 IJAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccco2)sc(Cl)c1-c1ccccc1 3282184 BUENFGAYWAIHMA-UHFFFAOYSA-N 433.869 4.634 0 40 IJAB Cc1sc2nc(SCC(=O)N[C@H]3CCCC[C@H]3C)n(-c3ccccc3)c(=O)c2c1C 3291778 CWRHYEULZIIYNA-KDOFPFPSSA-N 441.622 4.851 0 40 IJAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)C1c2ccccc2Oc2ccccc21 3332387 CYKDKRQUAHUHOA-UHFFFAOYSA-N 440.480 4.890 0 40 IJAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1 6282786 MPALQHOIGNMTFR-UHFFFAOYSA-N 437.515 4.720 0 40 IJAB Cc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc(F)c(F)cc3c2=O)cc1 8603893 SXSTWLDCXXDKAI-UHFFFAOYSA-N 443.446 4.608 0 40 IJAB COc1ccccc1CNC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4 8791410 WZAYWEYCLUAWHX-UHFFFAOYSA-N 431.488 4.594 0 40 IJAB biogenic CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 9167399 WOTXDYBWPVVHBO-UHFFFAOYSA-N 444.597 4.947 0 40 IJAB CC(C)CCn1c(SCC(N)=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9284335 SZKPGVQSEHTAMW-UHFFFAOYSA-N 431.565 4.784 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCC(c2ccccc2)=N1 9512060 KEGFWYZZECOXIF-UHFFFAOYSA-N 445.573 4.725 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)cc12 9613798 FVRJFUPUXUSZFO-GFCCVEGCSA-N 436.468 4.506 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCC(C)C)cc1 9751506 SEKBHQHPJVRDGF-UHFFFAOYSA-N 449.576 4.906 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21 9829874 MQMDSNAQFSIVCA-IBGZPJMESA-N 444.556 4.593 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cccc5ccccc45)c3)nn12 10010285 NMXOOZNSEGDZPX-UHFFFAOYSA-N 429.505 4.829 0 40 IJAB CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1 10059154 XMJLDPFAZQEKNQ-MHZLTWQESA-N 443.499 4.546 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1 10128280 GVYZGDDBECJEIR-DEOSSOPVSA-N 436.577 4.647 0 40 IJAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccccc4OC)n3C)cc2C1 10440386 OJJCXITXVJPXFY-CQSZACIVSA-N 442.610 4.798 0 40 IJAB C[C@@H]1Cc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2S1 11726664 IQJUSHWSTLXRAZ-CYBMUJFWSA-N 428.966 4.898 0 40 IJAB Cc1cccnc1[C@@H](Cc1ccsc1)NC(=O)c1noc(C)c1Cc1c(C)noc1C 12229624 RJOYJYZZGADHKW-HXUWFJFHSA-N 436.537 4.657 0 40 IJAB CC(C)(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccnc1 12546068 RICXTFHLXJKAFM-UHFFFAOYSA-N 444.560 4.809 0 40 IJAB COc1ccc(CC(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)c(OC)c1OC 12776062 DCKSTMIMUVCCMG-UHFFFAOYSA-N 446.956 4.903 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)CCn1c(S)nc2cc(Cl)ccc2c1=O 12794129 QBUILWCBGCCHBI-UHFFFAOYSA-N 445.972 4.674 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)CSc3ccc(C)cc3)C(C)C)n2)cc1OC 12843417 LFYTVAPITIGTNF-UHFFFAOYSA-N 441.553 4.592 0 40 IJAB Cc1ccc(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 12852719 SUYPZZDCYPSSLG-NFQMXDRXSA-N 447.579 4.665 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCC[C@@H]1c1cccs1 12925698 WFYDTAFHKNADRW-QGZVFWFLSA-N 445.606 4.976 0 40 IJAB CCn1c(-c2ccc(OC)cc2)nn(CN(C)Cc2nc3ccccc3s2)c1=S 12993332 QVOHQGPSKKTEIX-UHFFFAOYSA-N 425.583 4.809 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1coc2c(C)c(C)ccc12 13029731 DVHMUTSVHQZGNA-UHFFFAOYSA-N 432.442 4.887 0 40 IJAB CCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 13112491 LLZPJPNRLOJOSC-MRXNPFEDSA-N 433.961 4.708 0 40 IJAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@@H]1c1cccs1 13120784 JROIOXMOKUJDTF-BWKNWUBXSA-N 431.561 4.533 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1cc(C)c(Br)c(C)c1 13683697 NHJANHJTQMJXPX-OAHLLOKOSA-N 433.346 4.612 0 40 IJAB Cc1cc(O)ccc1NC(=O)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2)c(O)c1 13722348 AEOATSWANVTVHF-UHFFFAOYSA-N 429.476 4.789 0 40 IJAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 14121576 SGGGZRGASCLYAS-UHFFFAOYSA-N 434.924 4.709 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 14270043 RICHCIWTVZWGNW-UHFFFAOYSA-N 445.338 4.746 0 40 IJAB CS(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)ccc1Cl 14603045 FIXBOOBCLRFXMP-UHFFFAOYSA-N 432.954 4.608 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(C)Cc4ccc(F)cc4)o3)cc2C1 15278184 NLRJATXKJOFSOW-CYBMUJFWSA-N 431.558 4.813 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@H]2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)n1 19690559 ZDUWYHVAFUWRBW-HXUWFJFHSA-N 428.458 4.944 0 40 IJAB CCN(C(=O)c1cc2ccc(N(C)C)cc2[nH]1)[C@H]1CCO[C@@H](c2ccc(CN(C)C)cc2)C1 19711784 UTOWYWLNVAVFCM-JYFHCDHNSA-N 448.611 4.678 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)CCc3ccccc3F)C2)ncc1C(=O)Nc1ccccc1 19765157 RJXZVHKINCWALK-HXUWFJFHSA-N 446.526 4.515 0 40 IJAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Cl)cc1 20023665 BZEPBLIEJWLNNS-QGZVFWFLSA-N 449.016 4.761 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN[C@H](c1ccc2c(c1)CCC2)c1cccs1 22791562 PZPJWRUHGWZFCU-MRDQGFSESA-N 445.588 4.680 0 40 IJAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccc(NC(=O)C2CC2)cc1 25148613 JCHJEXFUABATDN-UHFFFAOYSA-N 444.413 4.501 0 40 IJAB Cc1ccc(OC[C@@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(C(C)(C)C)c1 26781615 FMMCLZQXHHVBMV-NRFANRHFSA-N 431.020 4.816 0 40 IJAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)c(F)c1 32581145 KRZGEXIGQRPDTN-HSZRJFAPSA-N 442.494 4.643 0 40 IJAB CCOCCCNCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 33497417 ZSIZYDJKPFNRDV-XZIKAVMCSA-N 431.580 4.826 0 40 IJAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(Br)o1 33636449 OPPXXQSBWHHEMZ-UHFFFAOYSA-N 445.656 4.748 0 40 IJAB O=C(c1ccc(COc2ccc(OC(F)(F)F)cc2)o1)N1CCO[C@H](c2ccccc2)C1 36352666 UQXTWYXXLKPRHN-NRFANRHFSA-N 447.409 4.971 0 40 IJAB O=C(c1ccc(COc2ccc(OC(F)(F)F)cc2)o1)N1CCN(c2ccccc2)CC1 36360031 VLTNXDSJHZFZDL-UHFFFAOYSA-N 446.425 4.720 0 40 IJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 44900450 QLQNUNICQXTDLH-WMZHIEFXSA-N 432.520 4.545 0 40 IJAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5c(C)cccc5C)n4ccn3n2)cc1 45971315 FAXCGEYNKITNJR-UHFFFAOYSA-N 442.548 4.700 0 40 IJAB COc1ccc([C@H](NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)C2CC2)cc1 48289134 USRQNOMSGFRUPW-XMMPIXPASA-N 426.520 4.833 0 40 IJAB CCOC(=O)c1cc2cc(NC(=O)N(Cc3cccnc3)C[C@H]3CCCO3)ccc2s1 58440729 UZRSIUWRJSZRIS-LJQANCHMSA-N 439.537 4.686 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@@H]2CCCN(C(=O)CCn3ccnc3C)C2)n1 72354062 HWARZDZZXOJXAK-JOCHJYFZSA-N 436.987 4.935 0 40 IJAB CC(C)NC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)Cc1ccccn1 72370520 VETGSLYCJUQPPJ-LJQANCHMSA-N 435.593 4.601 0 40 IJAB CCc1ccc2nc(NC(=O)N[C@H]3CCS(=O)(=O)c4ccc(Cl)cc43)sc2c1 83825571 ZDNWIQNORJCATP-AWEZNQCLSA-N 435.958 4.552 0 40 IJAB CC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)Nc1ccc(-n2cnc3ccccc32)nc1 95397048 UNFATYKLKHBGBO-SFHVURJKSA-N 429.528 4.571 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N(C)C2CCN(Cc3ccncc3)CC2)c1 95446719 GOPDMENHUAQUOJ-HHHXNRCGSA-N 442.607 4.975 0 40 IJAB CC(C)n1ncc2cc(/C=C3/CN(C)Cc4c3nc3ccccc3c4C(=O)O)c(Cl)nc21 95948609 YLLFCUPDKZRYAX-SXGWCWSVSA-N 447.926 4.898 0 40 IJAB O=C(CN1[C@H]2CC[C@H]1CC(O)(c1ccco1)C2)N1c2ccccc2Sc2ccccc21 100129021 OAGYOQJFPVVJPZ-ROUUACIJSA-N 432.545 4.924 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2)cc1 102147253 BGHOYFXVTFWFRN-YKSBVNFPSA-N 426.582 4.837 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cccc(C)c2C)cc1 113938476 ZLNIHKCNLOCAMB-UHFFFAOYSA-N 430.614 4.604 0 40 IJAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)CCCC2 222923380 UAHNIENJMOHUJI-IBGZPJMESA-N 448.588 4.882 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](c1ccccc1)c1cccc(C)c1 223075300 FCYPRQKRSKDGRU-NRFANRHFSA-N 446.366 4.834 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 223517358 YRWUBSISNQRJDU-OAQYLSRUSA-N 426.626 4.853 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 223756524 XYVUDMYOYLOCSQ-UHFFFAOYSA-N 444.578 4.522 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1C 223819699 IPPLPYMEZVPOTL-IBGZPJMESA-N 442.987 4.812 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c1 224705961 JXDWMQGOFNKRPJ-GOSISDBHSA-N 445.401 4.550 0 40 IJAB O=C(O)[C@H](Cc1cc(Cl)ccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1 225151546 BYVFRFGABQABMQ-QHCPKHFHSA-N 436.939 4.950 0 40 IJAB Cc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1N1CCCC1=O 225587176 XWBHUMUYUZDHEA-UHFFFAOYSA-N 443.950 4.765 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225682736 UNCJYFLAQPMHTN-GOSISDBHSA-N 433.017 4.558 0 40 IJAB CCOC(=O)c1cccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)c1 225863288 OKSKTDIWBFWXFP-UHFFFAOYSA-N 428.554 4.636 0 40 IJAB O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@H]21 257198793 IKNIRVYOYACPMV-QOKUDNMUSA-N 437.971 4.629 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC3CCCCCC3)n2)C1 260723044 WKEMZKUXWDOBCI-KDURUIRLSA-N 444.693 4.958 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1NC(=O)c1cccc(Cl)c1 408557953 OZZOGSUKLOVERK-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc2c(c1)OCO2 408820504 WQIVGFIVTVFBNE-NVMNQCDNSA-N 447.896 4.713 0 40 IJAB CCOC(=O)N[C@H](CC(=O)Nc1ccc(Cl)c(Br)c1)c1ccccc1 409005116 ZGYHHKHHPBHYKS-MRXNPFEDSA-N 425.710 4.919 0 40 IJAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2c(OC)ccc3ccccc23)C1=O 409353688 PPIWJEUFBLFTNY-FYJGNVAPSA-N 448.500 4.532 0 40 IJAB Cc1cc(Nc2nccs2)nc(CC2CCN(C(=O)c3cccc(Cl)c3F)CC2)n1 585263467 KXTMWOOCFLTLBM-UHFFFAOYSA-N 445.951 4.873 0 40 IJAB COc1ccc(C[C@@H]2CN(Cc3cccc(OC)c3)CC[C@H]2OCc2ccncc2)cc1 2055751358 NPTPOXFHKBPOJV-SHQCIBLASA-N 432.564 4.749 0 40 IJAB CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1cccc(OCC)c1 710667 GOLSOZWYOHFSSJ-UHFFFAOYSA-N 435.520 4.892 0 40 IJAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C)nnc2-c2ccncc2)cc1 1223923 AVTUDSFRHJNLJD-KRWDZBQOSA-N 445.548 4.766 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3ccc(C)cc3)c3cc4c(cc3c2=O)OCCO4)cc1 2690547 RMHNZLSMSUWBSH-UHFFFAOYSA-N 439.511 4.923 0 40 IJAB CN(CC(=O)Nc1ccccc1Cl)Cn1nc(Nc2ccccc2F)sc1=S 3307593 KBSRDKMMZSYXRD-UHFFFAOYSA-N 437.953 4.738 0 40 IJAB COc1ccc2c(c1)Cc1sc(NC(=O)c3ccc(OC)c(Br)c3)nc1-2 3651689 LAVSUVNVXNKQMC-UHFFFAOYSA-N 431.311 4.746 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)C(C)C 4122658 PNTOMGMDRXNANC-UHFFFAOYSA-N 427.570 4.714 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1 8432846 CEVXNXJGTYHRCT-ZCIIYCOQSA-N 435.351 4.522 0 40 IJAB COc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 8710277 SXUWXMUMUMTFPF-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1cccc(Cl)c1C)C(F)(F)F 8951269 HUAOPMOUSYFKCS-SFHVURJKSA-N 449.256 4.965 0 40 IJAB O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)Nc1ccc2c(c1)OCO2 9245211 HAYYNAUPOXBHGF-UHFFFAOYSA-N 435.867 4.636 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@@H](O)c1ccccc1 9292415 AEHPWXWXVIHMOO-KNQAVFIVSA-N 431.875 4.725 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3Cl)s2)cc1 9306394 YABNFDAUMOPHEN-UHFFFAOYSA-N 449.985 4.715 0 40 IJAB CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccccc2OC(F)F)NC(=S)N1 9579713 IMQAVLPZMWTYFG-QGZVFWFLSA-N 437.899 4.681 0 40 IJAB Cc1ccsc1CN(C)C(=O)Cn1c(C)nc2scc(-c3cccs3)c2c1=O 9594740 ULVFNQPDSCYIHK-UHFFFAOYSA-N 429.592 4.523 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CC[C@H]2CCCC[C@H]2C1 9950144 IMYXJEUWBVWJEO-IRLDBZIGSA-N 447.608 4.519 0 40 IJAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1 10187517 GIOXDOAFAGYDDE-UHFFFAOYSA-N 436.558 4.855 0 40 IJAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1Br 10275708 UKYYFRQRBDQZMY-ZDUSSCGKSA-N 426.376 4.795 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NC4CCCCCCC4)cc3C[C@H]2C)cc1 10327180 BRVNCNPMRZQICV-LJQANCHMSA-N 440.609 4.978 0 40 IJAB NC(=O)[C@@H](Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)c1ccc(F)cc1 12268822 ILEVZOOGBKPIEY-IBGZPJMESA-N 440.450 4.670 0 40 IJAB CN(Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)Cc1ccccc1N1CCCC1 12619014 UIOKLMVSYLQFGO-UHFFFAOYSA-N 430.577 4.884 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 12786024 MBFRKUWZEDYGRE-CVEARBPZSA-N 444.000 4.860 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(-c2ccccc2Cl)o1 12991447 KIGMTGIISLJYDW-UHFFFAOYSA-N 433.291 4.973 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(CCc2ccc(O)cc2)CC1 12996134 DTVNGSYOGXWFQC-HSZRJFAPSA-N 442.987 4.671 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(CCc2ccc(O)cc2)CC1 12996136 DTVNGSYOGXWFQC-QHCPKHFHSA-N 442.987 4.671 0 40 IJAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 13135020 FXPANCPOLRNVHO-SJORKVTESA-N 447.560 4.876 0 40 IJAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O 13163960 MDZDXWOSQADHEJ-QGZVFWFLSA-N 439.167 4.656 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccc(OCc3ccccc3Cl)cc2)CC1 13687505 CETRNSFBYJBARB-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 13937868 GQKSOBCFNRKMBK-UHFFFAOYSA-N 429.338 4.542 0 40 IJAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc(Cl)cc1Cl 14118322 CRXMIBDMTOYFQH-CQSZACIVSA-N 434.367 4.955 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(Cl)cc3)c2)cc1 15439635 VVPJUDVNFMPINA-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CC(=O)c1ccc(NC(=O)CSC2=NC(c3ccccc3)=NCN2c2ccccc2)cc1 15860593 KFAVCCVMEAEDAB-UHFFFAOYSA-N 442.544 4.841 0 40 IJAB Cn1c(SCC(=O)N2CCCc3ccccc32)nc2c(-c3ccccc3)csc2c1=O 16844949 NYSIFKZCDAADNH-UHFFFAOYSA-N 447.585 4.734 0 40 IJAB CCCCOc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)CCC)CCC3)cc1 17270906 MJRYSOJCZWYFPG-UHFFFAOYSA-N 430.570 4.610 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)noc2n1 19522084 KYJKMNAIKNAMEF-UHFFFAOYSA-N 447.413 4.553 0 40 IJAB COc1cccc(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1OC 19568907 ZWLQZTTUAMQSDP-CQSZACIVSA-N 435.446 4.947 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20028498 IKEUNBBTTHLSKL-UHFFFAOYSA-N 435.376 4.653 0 40 IJAB CCc1ccc(N2C(=O)N(Cc3ccc(OC)c(F)c3)c3ccccc3S2(=O)=O)cc1 21658299 ICJRHCRJAMYUAZ-UHFFFAOYSA-N 440.496 4.732 0 40 IJAB CCCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22111649 JWEPIDFWXCVEDZ-UHFFFAOYSA-N 436.741 4.690 0 40 IJAB COc1cc(CNC(=O)N(C)Cc2ccccc2N2CCCCC2)ccc1OC(F)F 22878450 LDMUEBRCHIWGQA-UHFFFAOYSA-N 433.499 4.629 0 40 IJAB C[C@@H](NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 22917424 CHHLQRABSXGNGI-OAQYLSRUSA-N 448.010 4.924 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1C(=O)N1CCCC1 26115272 CRVSOKKURMAQRU-UHFFFAOYSA-N 445.393 4.752 0 40 IJAB O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1SCc1cn2ccccc2n1 28507180 KIXBLZMRMKSPGK-UHFFFAOYSA-N 439.544 4.742 0 40 IJAB COCCn1c(SCC(=O)N(C)Cc2ccc(Cl)s2)nc2cc(Cl)ccc21 32672276 YGYZWTGCXPXYIZ-UHFFFAOYSA-N 444.409 4.802 0 40 IJAB Cc1noc2nc(C3CC3)cc(C(=O)N[C@@H](C(=O)Nc3ccccc3)c3ccccc3)c12 32931865 PMHBMQTZTKGMGU-JOCHJYFZSA-N 426.476 4.518 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1OC 32954379 AQPGKNOQTHRKCR-UHFFFAOYSA-N 439.324 4.527 0 40 IJAB O=C(NCc1ccc(F)cc1Cl)c1ccc(Oc2nccnc2N2CCCCC2)cc1 33170762 ACNXEQKPWRNBTG-UHFFFAOYSA-N 440.906 4.982 0 40 IJAB CCOC(=O)c1ccc(Nc2c(-c3ccc(O)c(OC)c3)nc3ncc(Cl)cn23)cc1 35622351 PPZOFZLHYGKMKM-UHFFFAOYSA-N 438.871 4.684 0 40 IJAB CC[C@@H](C)NC(=O)c1ccc(CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)cc1 40121953 SLGXSNUDPTZWJQ-QGZVFWFLSA-N 435.572 4.594 0 40 IJAB CC(C)(C)C(=O)Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3 41076610 JZVJORNJSYBSHD-UHFFFAOYSA-N 427.595 4.912 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2c(C)cc3nc(N)sc3c2C)c(Br)c1 45890338 BOZSUMRZMQYTHF-UHFFFAOYSA-N 434.359 4.892 0 40 IJAB CCN(CC)S(=O)(=O)N1C[C@H](c2ccccc2Cl)c2c([nH]c3ccccc23)[C@@H]1C 48286794 NAWMQCOLNLIPHN-MAUKXSAKSA-N 431.989 4.916 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1nc2ccc(C)cc2[nH]1 72370406 AFMUICXJXQKPNF-INIZCTEOSA-N 446.576 4.683 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)cc1 85342774 OFIHPKJCNIOSPQ-UHFFFAOYSA-N 435.343 4.572 0 40 IJAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 100064080 NUVMBBGVVOIKFU-CEWHCAETSA-N 439.511 4.947 0 40 IJAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(I)cc3)C2=O)cc1 106703772 XYKMAWSYDFZIPV-YBEGLDIGSA-N 435.286 4.836 0 40 IJAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@@H]2C1)[C@@H]1C[C@@H](C)[C@H](C(C)=O)[C@@]1(C)C[C@H]3OC(C)=O 118918255 MUKWHGGWGASXHY-BEUALXAPSA-N 432.601 4.954 0 40 IJAB biogenic CCOC(=O)[C@@H]1C[C@@]2(CC[C@H]3[C@@H]4CC=C5C=C(OC)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 118918433 ISJDXRXJTVVHGY-CISWYPQNSA-N 428.569 4.954 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223108233 WWYORSCDOHFGRR-IBGZPJMESA-N 439.408 4.780 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223148621 FTJWDYAZHNQIHU-HXUWFJFHSA-N 430.976 4.570 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c1 223466007 RSSSUQDSXJDGEQ-UHFFFAOYSA-N 436.577 4.567 0 40 IJAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 223785997 RRLQZAANHCCZDK-BJKOFHAPSA-N 441.560 4.843 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223858772 WROUEWTZYBTITE-IBGZPJMESA-N 426.988 4.975 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1Cl 224038421 UXGSGVUSIGLTRW-NHCUHLMSSA-N 443.956 4.839 0 40 IJAB CC[C@@H](CNC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)Cc1ccccc1 224256618 IWBJHCRCGJSHHP-HXUWFJFHSA-N 436.577 4.510 0 40 IJAB Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCCCC4)cc3)CCOCC2)c1 225567111 WRYZVIXZEDMMCB-UHFFFAOYSA-N 436.596 4.937 0 40 IJAB O=C([C@@H]1[C@H]2CCCC[C@H]21)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1 247799497 FBZQONYDJDDHPN-CYGODWOOSA-N 443.526 4.742 0 40 IJAB O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@](O)(c1ccsc1)c1cccs1 253397364 FQDGDYHDHKBVAP-IBGZPJMESA-N 425.497 4.813 0 40 IJAB Cc1nc2cc([C@@H]3CCCN3C[C@H]3CC=CCC3)nn2c(C)c1CCC(=O)NC1CCCC1 257217283 CYJFUOMKNFMOTI-OFVILXPXSA-N 449.643 4.831 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257313749 UTYPAFQODFFOAO-IBGZPJMESA-N 432.854 4.940 0 40 IJAB Cc1nc(Nc2cccc([C@H]3CN(Cc4c(C)nc5c(C)cccn45)CCO3)n2)sc1C 257317847 VLKRTNZIEZBXMG-OAQYLSRUSA-N 448.596 4.737 0 40 IJAB CCc1ccc([C@H](C)NC(=O)[C@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 260810691 JJHZRLITVCLLJA-JXFKEZNVSA-N 437.005 4.633 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1NC(=O)c1ccc(Cl)cc1 408555938 BIQODUIXWSPZTH-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccc(F)cc1)c1cccc(Br)c1 408615141 MMHMHFBEAASOTF-UHFFFAOYSA-N 427.273 4.771 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408971627 KMYQNBKOORZYAK-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CSc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 409025659 XMSGHLJHUXLBPS-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1 409028000 XRACSJYLPMTAHX-UHFFFAOYSA-N 447.000 4.850 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O 409159532 NIJFXQONDDJVHE-MHWRWJLKSA-N 434.439 4.997 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 523402378 OAMLLDYQFIVTKN-AREMUKBSSA-N 439.559 4.535 0 40 IJAB O=C(Nc1ccc(Oc2cccc(F)c2)c2ccncc12)[C@H]1CCN(CC(F)(F)F)C1 1125780130 DGUZZCRFMVJJHC-AWEZNQCLSA-N 433.405 4.989 0 40 IJAB CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)n1 1775967980 HXJMADZBGUPJPQ-UHFFFAOYSA-N 443.547 4.642 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)CC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 898442 AMAKJCMRRWKHKC-UHFFFAOYSA-N 442.544 4.933 0 40 IJAB Cc1cc(SCC(=O)N2CCCc3ccccc32)nc(SCC(=O)c2ccccc2)n1 1223980 QSGZAHFSXALGGS-UHFFFAOYSA-N 449.601 4.832 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1 1376596 BWMHZOCFCQOHJB-DEOSSOPVSA-N 443.478 4.514 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 2645351 DHFDOTRPCLVLQC-UHFFFAOYSA-N 448.588 4.771 0 40 IJAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@@H](C)c2ccccn2)cc1OC 8710696 KMLSRKHNLPZQCQ-SFHVURJKSA-N 442.519 4.502 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 8860804 RKIVQLKJGATOPY-SFHVURJKSA-N 444.560 4.912 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1cc(-c2cc3ccccc3oc2=O)ccc1C 9064520 DUJCVWUUCFJUBF-UHFFFAOYSA-N 444.512 4.904 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)N[C@H](C)c2ccco2)n1-c1ccccc1 9208318 JRVHZDYRBDYHOY-GOSISDBHSA-N 448.548 4.717 0 40 IJAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1F 9225739 HPLNSYPEZZBFAF-DEOSSOPVSA-N 436.483 4.753 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c1 9236925 QKDPCMDLKYPIAQ-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 9350737 SMQPALBQOAGWGP-SGNDLWITSA-N 428.488 4.527 0 40 IJAB Cc1cc(C)c2c(C)c(C(=O)N(Cc3sccc3C)[C@@H]3CCS(=O)(=O)C3)oc2c1 9431312 JIJVAAHKUOLOCN-QGZVFWFLSA-N 431.579 4.557 0 40 IJAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3Cl)c2=O)cc1 9598991 CTCYUDLABOFGQX-UHFFFAOYSA-N 440.952 4.931 0 40 IJAB O=C(NCCCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 10112609 HEVBCUDATVWVFY-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)N[C@H](C)CCc3ccccc3)c2)cc1 10213240 FTWPKWBNDQJYJN-LJQANCHMSA-N 445.515 4.573 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2C)cc1 10264460 FDHZGSFPUZSZFV-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)c1 10327003 LTKLPDIZEVZZIM-QGZVFWFLSA-N 448.544 4.590 0 40 IJAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2OCc2ccc(F)cc2)C1 11002063 KXZBLGHTSNLILQ-FQEVSTJZSA-N 432.495 4.896 0 40 IJAB COc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 12420601 VRIFODJBHYCKRF-INIZCTEOSA-N 433.938 4.717 0 40 IJAB CN(C)C(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)cc1 12424674 BFXJHDXYGWXGFQ-UHFFFAOYSA-N 448.573 4.791 0 40 IJAB COc1ccc(CNC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)cc1OC 12583777 CEOZREHYTXSZDM-UHFFFAOYSA-N 441.940 4.996 0 40 IJAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)C1 12586372 DIGCLQOPIQREFC-FQEVSTJZSA-N 448.588 4.878 0 40 IJAB COc1ccc(-c2nc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cs2)cc1OC 12612303 HYSVWBCNMZZPGK-SFHVURJKSA-N 434.521 4.681 0 40 IJAB O=C(CCN1C(=O)COc2ccccc21)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 12980616 ACEFRRMXDPCFPE-UHFFFAOYSA-N 448.331 4.871 0 40 IJAB O=C(OCc1ccc(Br)cc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 13100774 PJJOANHGDNWARO-UHFFFAOYSA-N 443.263 4.823 0 40 IJAB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 14269488 HQVFVJJTEHMTDX-UHFFFAOYSA-N 440.908 4.744 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)Nc2nc(-c3ccc(Br)o3)ns2)cc1 15859951 CFIKDQBMRNFGNN-UHFFFAOYSA-N 436.331 4.876 0 40 IJAB O=C(COc1ccc(NC(=O)c2ccccc2Cl)cc1)Nc1cccc2nsnc12 19080064 GSJZHFXYFTXOSB-UHFFFAOYSA-N 438.896 4.615 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H]2CC23CCC3)C1 19449027 UGHIAJPSUGCKJX-BKMJKUGQSA-N 436.621 4.891 0 40 IJAB CC(=O)NCc1ccc(-c2ccc(C(=O)NCC3(c4ccccc4)CCCC3)c(C)n2)cc1 19700539 HRIUIIOROJUXJH-UHFFFAOYSA-N 441.575 4.935 0 40 IJAB Cc1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1Cl 20063432 JBSBNJNDRRGMBD-UHFFFAOYSA-N 438.936 4.826 0 40 IJAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 21533794 JEEAUJYIOZWXCJ-CQSZACIVSA-N 440.956 4.690 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(Cc2ccccc2)CC1 21822209 QJRPQIFOPUODFD-SANMLTNESA-N 429.564 4.501 0 40 IJAB CC(C)C(=O)N1CCC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1 22961678 BCWYHJZYZQQCNH-UHFFFAOYSA-N 426.369 4.950 0 40 IJAB O=C(CCc1nc(-c2ccccc2)no1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 23043473 JOGBNZRMCZLJEE-UHFFFAOYSA-N 449.514 4.838 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCC1 26115542 HGWSJUATCWAWCE-UHFFFAOYSA-N 445.393 4.752 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 26118233 FRVQUQCGJSQJAX-UHFFFAOYSA-N 439.002 4.735 0 40 IJAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1 27017583 UYGFBSBQKWQMPW-GLBTYYSXSA-N 445.906 4.736 0 40 IJAB O=C(c1cc(F)c(Cl)cc1Cl)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 31187539 ILBYYESIVIULFK-UHFFFAOYSA-N 435.326 4.570 0 40 IJAB C[C@@H](NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)C(c1ccccc1)c1ccccc1 31379586 RBZOUUNDHPDWOZ-DVECYGJZSA-N 428.532 4.755 0 40 IJAB Cc1sc2nc(C(F)(F)F)nc(N3CCCN(C(=O)C4CCCC4)CC3)c2c1C 32913760 XHLPZSHDIFOVPX-UHFFFAOYSA-N 426.508 4.556 0 40 IJAB COc1ccc(NC(=O)COc2ccc(-c3noc(-c4ccccc4C)n3)cc2OC)cc1 33013115 VHKUWSUYSWHNLX-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB CSc1cccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)c1 33068044 UJDWNTIGGJJBEX-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)c1 33535542 YMEXHKRUZUPTLO-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c(C)c1 38693438 ZVUVXOPDTOOOCI-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB O=C(Nc1ccccc1)c1cccc(CNC(=O)c2ccc(Br)cc2F)c1 40106728 QLYWLKFCRHLPCA-UHFFFAOYSA-N 427.273 4.771 0 40 IJAB O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)Nc1nc(-c2cccnc2)cs1 49029654 JKKYZTANQOBDLB-UHFFFAOYSA-N 428.930 4.635 0 40 IJAB O=C(Nc1ccc(Cn2cnc(C(=O)NCc3ccccc3)c2)cc1)c1ccc(Cl)cc1 49421844 UATOOQZQJLCBLD-UHFFFAOYSA-N 444.922 4.767 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CN2CCCC[C@@H]2c2nc3ccccc3s2)n1 58160429 IGLSYTCQCVDJJO-GOSISDBHSA-N 431.569 4.843 0 40 IJAB COc1ccc(-n2c(SCc3cc(F)ccc3F)nc3ccccc3c2=O)c(OC)c1 67258917 SWFWJTPKJCWIKJ-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB O=C(NCCCC1(C2OCCO2)CCCCCC1)Nc1nc(-c2cccnc2)cs1 72306180 QBYHPWDRVJCTIW-UHFFFAOYSA-N 430.574 4.820 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H]3c3cc(Nc4ccc(F)cn4)cc(C)n3)c2c1 72372752 QYRVSFRGEBVJEH-OAQYLSRUSA-N 430.487 4.830 0 40 IJAB Cc1ccc(NCCC(=O)Nc2ccc(N3CCC(CN(C)C)CC3)cc2)cc1Cl 78986570 CPGREDUYORPDTB-UHFFFAOYSA-N 429.008 4.867 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)c(C)c1 85568815 NMJYZQKCRLKZCR-UHFFFAOYSA-N 428.941 4.574 0 40 IJAB O=C(Nc1cnn(-c2ccccc2Br)c1)c1sccc1Br 89821317 DZJAXILLPYBVNV-UHFFFAOYSA-N 427.121 4.711 0 40 IJAB CCOC(=O)COc1ccccc1[C@H]1CC(c2ccsc2)=NN1C(=O)c1ccccc1 95945196 DVOHZZCVAGLQMX-OAQYLSRUSA-N 434.517 4.682 0 40 IJAB Cc1cccc(NC(=O)N2CCC3(CC2)C[C@@H](CC(=O)NC(C)C)c2ccccc2O3)c1 96243064 GRDCZCZHMJTUDB-HXUWFJFHSA-N 435.568 4.843 0 40 IJAB O=C1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1c1ccc(Br)cc1 100932391 IBFGYAGBYFIGTB-QFIPXVFZSA-N 449.348 4.783 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 105287127 IQOKTAFFLKWFOP-USJZOSNVSA-N 445.512 4.725 0 40 IJAB COc1cc2ccccc2cc1C(=O)NCc1nc(-c2cccc(Br)c2)no1 219395907 WWLQODHICAEWKG-UHFFFAOYSA-N 438.281 4.591 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 220375543 VKOKGRPTXKIMLE-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C)c1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220701169 DLSFFIQPTIEBKU-GOSISDBHSA-N 429.369 4.794 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 223457257 MBXAKGFAFNMDQY-HXUWFJFHSA-N 448.563 4.561 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1 223995016 UELIQDFEILRZIO-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 224803197 GIBIXPOEQWRDTP-SFHVURJKSA-N 445.003 4.960 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224879288 YUUHSWHVXUSDHM-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 225048356 FGLZTNUGYVJDRH-RTBURBONSA-N 430.589 4.699 0 40 IJAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 225728849 DMISDXCEKKCVGY-SANMLTNESA-N 428.576 4.641 0 40 IJAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCCCc3ccccc3)n2)CC1 225966584 PMPQFTJMLNAEOX-UHFFFAOYSA-N 437.535 4.651 0 40 IJAB COc1ccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1CN1CCCCC1 257220010 DJEOBWBSBFSRTO-ZMVPXXBFSA-N 428.617 4.842 0 40 IJAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC2(CC1)CO[C@H](Cc1cccc(F)c1)C2 257234884 GVLUJDQRNMDWKI-HSZRJFAPSA-N 446.526 4.613 0 40 IJAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc4cc(F)ccc4[nH]3)C2)o1 257338689 YYNJJCQTUFEEOQ-QGZVFWFLSA-N 433.483 4.914 0 40 IJAB C[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 408556492 IZOLFSLBJVALBV-INIZCTEOSA-N 446.931 4.552 0 40 IJAB Cc1cccc(N2CCN(C(=O)c3ccc(CN4CCc5ccccc5C4)cc3)CC2)c1C 408575777 QZHOSKQQMRFZTF-UHFFFAOYSA-N 439.603 4.824 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3OC)n2)cc1 409386797 XTBJEWYWMJYTLY-UHFFFAOYSA-N 449.454 4.910 0 40 IJAB Cc1ccccc1CC(=O)N1CCC[C@@]2(CCCCCOc3ccccc3C(=O)NC2)C1 643559537 PVQQNRDRHAGAAU-HHHXNRCGSA-N 434.580 4.529 0 40 IJAB CCON(Cc1ccccc1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 1629427352 YUBRZAOIZNZKFA-SFHVURJKSA-N 435.351 4.826 0 40 IJAB CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O 645743 FQWPCIYQRYDRIM-UHFFFAOYSA-N 447.560 4.897 0 40 IJAB CC(C)CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)CC(C)C 898075 KPLBOWKEQXYXSD-XZOQPEGZSA-N 430.497 4.552 0 40 IJAB biogenic,in-vitro O=C1c2ccccc2C(=O)N1c1ccccc1-c1ccccc1N1C(=O)c2ccccc2C1=O 1444755 KBEQHFMBEDLRSR-UHFFFAOYSA-N 444.446 4.955 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)CC(C)(C)OC3 2327858 DQZKIPNVUKPBOI-UHFFFAOYSA-N 438.578 4.728 0 40 IJAB O=C1OC(c2ccc(I)cc2)=N/C1=C/c1ccc2ccccc2c1 3131209 SIVVWLHEBLVSLV-LDADJPATSA-N 425.225 4.789 0 40 IJAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)COc2ccccc2F)cc1 3304174 OMRRZUFCFLVVTO-UHFFFAOYSA-N 436.483 4.933 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 3347024 YNFLUCUKPUOIRO-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB Cc1cc(C(=O)COC(=O)c2ccccc2[S@](C)=O)c(C)n1CCC1=CCCCC1 7311576 YFJCKAFNTAVHNP-SSEXGKCCSA-N 427.566 4.773 0 40 IJAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCCc1ccccc1 8446299 SYMJIOQRNAESEA-UHFFFAOYSA-N 443.494 4.712 0 40 IJAB Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 8782375 OTYHLKCGDMBNII-IBGZPJMESA-N 427.504 4.547 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2ncn(-c3ccccc3)n2)c1 9226120 NBONTOIWBDSYBI-UHFFFAOYSA-N 443.532 4.559 0 40 IJAB O=c1c2cc(Br)ccc2n(Cc2ccccc2)c(=O)n1-c1cccc(Cl)c1 9287139 WEMMEEHBXFKQNQ-UHFFFAOYSA-N 441.712 4.617 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)c4ccco4)nc3N2)cc1 9344684 NMAKJCSTXJIZLA-RTBURBONSA-N 449.898 4.932 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCC[C@@H]1c1cccs1 9377446 FAONQLFYIKWCDK-LJQANCHMSA-N 447.589 4.847 0 40 IJAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 9501384 KLVAUANCDUCRAT-HFRIYAALSA-N 432.564 4.701 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1cccc(Cl)c1 9608476 RUFPIRCIWFUZFK-SFHVURJKSA-N 441.944 4.590 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)NC2CCCC2)n1-c1ccc(Cl)cc1 9632561 IKJOXNJPJABBIY-UHFFFAOYSA-N 442.972 4.747 0 40 IJAB C[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)N[C@H]1CCCc2ccccc21 9792699 RLWYSEHLGNUKTF-QRWLVFNGSA-N 427.591 4.904 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)CC1 9883935 XPYJGKMCJFVGOQ-UHFFFAOYSA-N 439.515 4.980 0 40 IJAB Cc1ccccc1C(=O)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907533 VJDLSRCKTQJRHI-UHFFFAOYSA-N 433.462 4.777 0 40 IJAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nc3nc(C)cc(C)n3n1)oc1ccccc12 9955230 BVLBJEREZRXPNF-AWEZNQCLSA-N 447.520 4.768 0 40 IJAB O=C(c1ccco1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc2nccnc2c1 11667516 ZMXUEIGSCMQLDJ-FQEVSTJZSA-N 447.292 4.977 0 40 IJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1 11770785 MNLZMYXOISWBOP-QGZVFWFLSA-N 433.533 4.754 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N2 12181234 RVMVYMARWGYTFU-AEGPPILISA-N 427.496 4.569 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)Cc3cccc(F)c3)C1)N2 12181860 AMADGDHRHUWKDU-YTQUADARSA-N 448.533 4.791 0 40 IJAB COc1cccc(-c2csc(-n3nc(C)cc3NC(=O)c3c(F)cccc3F)n2)c1 12442104 LPSAPUNWPFKWMI-UHFFFAOYSA-N 426.448 4.843 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1 12467629 BXTGLSHSKGYZST-UHFFFAOYSA-N 429.856 4.538 0 40 IJAB O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2ccccc2Br)c1 12544887 LEEWQVNFJXPZTE-UHFFFAOYSA-N 446.326 4.894 0 40 IJAB COc1ccc([C@@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)c2ccccc2)cc1 12697841 KLQZOXXBTAZQSK-CYFREDJKSA-N 434.923 4.607 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1 12943410 XEJFXAGGUSLKLE-LZGZYFLISA-N 445.401 4.903 0 40 IJAB Cc1ccccc1N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)CC1 13041279 SGADRXPQFWYZPD-UHFFFAOYSA-N 427.577 4.877 0 40 IJAB CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccc(Cl)cc1)C1CC1)c1nnnn12 13477672 MYKCPMBAMOEMBY-UHFFFAOYSA-N 436.972 4.855 0 40 IJAB aggregator O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1cccs1 13498068 POZGOVGSAQESFI-QHCPKHFHSA-N 440.540 4.852 0 40 IJAB CC(C)(C)c1ccc(OCc2nn3c(-c4cncc(Br)c4)nnc3s2)cc1 13684254 CTCLJTOMSCHYLY-UHFFFAOYSA-N 444.358 4.887 0 40 IJAB Clc1ccccc1CN1CCO[C@H](CSc2nnc(NCc3ccccc3)s2)C1 14070203 GSSIDKMQVWVOFP-SFHVURJKSA-N 447.029 4.797 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccccc1OCc1ccc(F)cc1 14181137 VTTZQHXRKYIUGP-UHFFFAOYSA-N 429.495 4.922 0 40 IJAB CCN1CCN(c2ccc(NC(=O)/C=C/c3cc(Cl)cc(Cl)c3OC)cc2)CC1 16681515 CWDFWJRPIOZHAC-RUDMXATFSA-N 434.367 4.796 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)c(Cl)c1 16840938 QMPBDUQLVQBLHX-UHFFFAOYSA-N 438.940 4.621 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCC2=CCCCC2)cc1 17249477 JEJIYHMGXKPRKE-UHFFFAOYSA-N 438.553 4.742 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1cccc2ccccc12 18119221 QJAIQSRXULGGAZ-XPWALMASSA-N 426.497 4.952 0 40 IJAB COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)cc1 18210228 UVZHTUDICVMEQI-HKUYNNGSSA-N 446.429 4.813 0 40 IJAB COc1ccc(C(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)cc1OC 18835756 BUTOHODPIHWVOJ-UHFFFAOYSA-N 430.298 4.999 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC[C@@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1 19014393 RVMWWVHTKRNJOS-VGEDVAHYSA-N 426.564 4.763 0 40 IJAB COc1ccc(CN2CCN(Cc3ccc(OC)cc3)C2c2ccc(OC)c(OC)c2)cc1 19320043 HGJUZPJYELOJLV-UHFFFAOYSA-N 448.563 4.738 0 40 IJAB O=C(Nc1cccc2ncccc12)c1cc(C2CCN(C(=O)c3ccccc3F)CC2)no1 19347477 WEUNZHDJAUJGTE-UHFFFAOYSA-N 444.466 4.634 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1C 19755505 SUBZYAJZWJVREB-QHCPKHFHSA-N 446.526 4.699 0 40 IJAB Cc1cccc(CC(=O)N2CC[C@H](c3ncc(C(=O)Nc4ccc(Cl)cc4)c(C)n3)C2)c1 19760235 SWSFFSHVSINOFV-IBGZPJMESA-N 448.954 4.558 0 40 IJAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(Cc4cccc(Cl)c4)C3)nc2C)cc1 19766208 FVEYFGLNEVQWIE-GOSISDBHSA-N 436.943 4.689 0 40 IJAB Cc1nc2sc([C@H](c3cccc(Br)c3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1 22626444 WYPPPDHNUJGYLT-HSMVNMDESA-N 435.391 4.635 0 40 IJAB C[C@H]1CN(Cc2csc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)n2)C[C@@H](C)O1 25061450 LOZAMKCQIGNVFH-HZSPNIEDSA-N 426.007 4.525 0 40 IJAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NC1CCCC1 25393000 NPDWOUKCHJBEMO-CCEZHUSRSA-N 425.488 4.718 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1cccc(C(=O)N(C)C)c1 25545182 KBFBMEMPIYCRCH-UHFFFAOYSA-N 438.325 4.774 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C(F)(F)F)C[C@@]1(O)C(C)(C)C 32100859 XUXCDUCIKZGZJQ-JDNHERCYSA-N 427.250 4.646 0 40 IJAB COc1cc(NC(=S)NC(=O)CSc2ccc(Cl)cc2)c(OC)cc1Cl 32111852 PCXHPQYUAOYZFL-UHFFFAOYSA-N 431.366 4.616 0 40 IJAB CNC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc4ccccc4n3)[C@H]2c2cccs2)cc1 32736079 NIGFCBBLRKOLQQ-JOCHJYFZSA-N 441.512 4.713 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1ccc(F)cc1Br 32817120 MITTXNFROIIDTI-UHFFFAOYSA-N 426.307 4.557 0 40 IJAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1 34889936 AXOZINZNMZKRQJ-UHFFFAOYSA-N 439.343 4.966 0 40 IJAB COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1 35325503 OCOUMWAPOFIDBD-MRXNPFEDSA-N 430.382 4.677 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 35897937 LDXGQGGKZYDBHG-NONVJHHQSA-N 443.496 4.501 0 40 IJAB C[C@H](NC(=O)CSc1ccc(-c2nc(-c3ccccc3)no2)cn1)c1ccc(F)cc1 49405646 GXYGHJFDAAYVEL-HNNXBMFYSA-N 434.496 4.907 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488044 SOKHKRXIIMTNRJ-UHFFFAOYSA-N 436.002 4.841 0 40 IJAB O=S(=O)(c1ccccc1)N(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 59472967 FWAMBVRAEDCKKL-UHFFFAOYSA-N 442.345 4.578 0 40 IJAB Cc1cccc(Cn2cc(S(=O)(=O)c3cccc(C)c3)c(=O)c3cc(F)c(F)cc32)c1 67340577 JBISYXWADOBUJH-UHFFFAOYSA-N 439.483 4.778 0 40 IJAB COc1ccc([C@H](CC(=O)NCc2ccco2)c2c[nH]c3cccc(OC)c23)cc1OC 85879318 CPQREUWUNGILLT-SFHVURJKSA-N 434.492 4.625 0 40 IJAB biogenic Cc1ccc(NC(=O)[C@@]23C(=O)Oc4ccccc4[C@H]2[C@@]3(C)C(=O)c2ccc(F)cc2)cc1 100156246 HDNIEDLEUKFWRI-OUIFVKKZSA-N 429.447 4.665 0 40 IJAB CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)N[C@@H](C)[C@@H]4C[C@@H]5CC[C@@H]4C5)c23)c1C 101544023 KOWNOLZIVWITDV-NZPGVSJUSA-N 433.556 4.847 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C 220374296 OFIXPRGPXJTYHC-UWJYYQICSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1cc(C)ccc1C)S(C)(=O)=O 220538452 AJMGGFJOTVUQLU-QGZVFWFLSA-N 428.476 4.506 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223692500 IEHVCBWGUQIUKG-IBGZPJMESA-N 432.586 4.578 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 223781832 AXKNICUXVDPQED-IBGZPJMESA-N 442.987 4.812 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1 223788929 FLLVQVUCFNPMGN-SFHVURJKSA-N 428.960 4.503 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2C)cc1C 223948212 MVCTXBFPMOKBTL-HXUWFJFHSA-N 436.577 4.946 0 40 IJAB Cc1nc(NC(=S)N[C@H](C)c2ccccc2)c(Br)cc1Br 223955007 KPAZAODLAYRWJM-SECBINFHSA-N 429.181 4.963 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(COc3ccccc3C(C)C)c2)CC1 224233133 JSWGMAGDKKQDLV-UHFFFAOYSA-N 439.552 4.813 0 40 IJAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224544935 CZMFMTGFZMGXRK-UHFFFAOYSA-N 442.512 4.733 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 224552033 KLPOBZDBZCOHRI-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 225043420 BWGJROGZLUQMON-OALUTQOASA-N 430.589 4.699 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 225671303 TUHOGGMXOIJAHK-IBGZPJMESA-N 430.976 4.525 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NC[C@](O)(c1ccsc1)c1cccs1 238935415 VLLTZKTUGMYWLI-SFHVURJKSA-N 428.362 4.548 0 40 IJAB O[C@@H](COc1ccc(Br)cc1)CN1CCC[C@H]1c1nc2ccccc2s1 245228166 ICEBFHLIAHJSLW-QAPCUYQASA-N 433.371 4.636 0 40 IJAB CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1 248203758 YFGIYBBEGZATNI-WBAXXEDZSA-N 435.494 4.632 0 40 IJAB Cc1nc2cc([C@@H]3CCCN3C[C@@H]3CC=CCC3)nn2c(C)c1CCC(=O)NC1CCCC1 257217282 CYJFUOMKNFMOTI-BWKNWUBXSA-N 449.643 4.831 0 40 IJAB CCN(CC)CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257294178 QSXGYUBHNHOMGV-UHFFFAOYSA-N 426.576 4.680 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccccc3F)C2)nc(C)c1CC(=O)NC1CCCCC1 257335366 YJWOFCMATKWGHW-NRFANRHFSA-N 438.591 4.604 0 40 IJAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NC3CCCCC3)n2)C1 260707684 AXZUTXVHWIRVOF-QZTJIDSGSA-N 430.666 4.711 0 40 IJAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2)c1 408550710 GQHJSLPKZOPLKE-UHFFFAOYSA-N 438.549 4.873 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3OC)nc2-c2ccc(C)cc2)cc1 408700080 YSFGQXKVCSNSKH-UHFFFAOYSA-N 428.492 4.902 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)Nc3cc(-c4cccs4)[nH]n3)s2)cc1OC 517783352 LWPTZMXKNDVPCA-UHFFFAOYSA-N 426.523 4.840 0 40 IJAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCC3CC3)ccc21 643572728 GUQJKRKRROWEGQ-UHFFFAOYSA-N 427.633 4.992 0 40 IJAB COc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)c1 871699 VIZXIAFQUVXIMG-HSZRJFAPSA-N 429.476 4.515 0 40 IJAB CCOC(=O)c1cc(-c2ccc(F)cc2)[nH]c1N1CCN(c2cccc(Cl)c2)CC1 1385396 YIUURCKRLFUPQV-UHFFFAOYSA-N 427.907 4.978 0 40 IJAB CC(C)NC(=O)c1cc2ccc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2oc1=O 1810913 VOHYMXRLPHQCTH-UHFFFAOYSA-N 427.456 4.817 0 40 IJAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)N(C)C 2204892 GFJQOTQDLBOBRR-UHFFFAOYSA-N 437.492 4.943 0 40 IJAB O=c1[nH]c2nc(SCc3cccc4ccccc34)ncc2c(=O)n1-c1ccc(Cl)cc1 2437448 ZOKIEWVJVMZJAZ-UHFFFAOYSA-N 446.919 4.568 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 2691247 DMTVJFWBEPTYBH-UHFFFAOYSA-N 445.490 5.000 0 40 IJAB COc1ccc(C(=O)c2cnc3ccc(C)cc3c2S(=O)(=O)c2ccc(C)cc2)cc1 2693528 KQJVDGOHZHFIKS-UHFFFAOYSA-N 431.513 4.924 0 40 IJAB CC(C)(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)cc1 3274683 ZKAODVWUNKPAGF-UHFFFAOYSA-N 437.613 4.985 0 40 IJAB C[C@@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1ncc(Cl)cc1Cl 3356093 OEXOMBUBKICSQQ-LJJSCBMDSA-N 431.222 4.573 0 40 IJAB Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)nc1-c1ccccc1 3381502 PJLIDWAMALMDPH-UHFFFAOYSA-N 441.578 4.545 0 40 IJAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(F)c2)c1 8724013 ITSYZVCPVKYQHE-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1Cl 8832474 YDSWXDVPYUIKSF-UHFFFAOYSA-N 447.771 4.930 0 40 IJAB Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2)C(=O)CCC3 8870376 JVWFXXKIEHHJLT-UHFFFAOYSA-N 446.484 4.780 0 40 IJAB O=C(CN1CCC(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1)Nc1ccc(F)cc1 9068105 OMRNKIMHGDGPEL-UHFFFAOYSA-N 447.510 4.907 0 40 IJAB O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C(c1ccccc1)c1ccccc1 9128614 SOAYLRYPACPODA-UHFFFAOYSA-N 444.844 4.850 0 40 IJAB CN(Cc1nnc2n1CCC2)c1nc(CSc2ccccc2)nc2sc3c(c12)CCC3 9154075 XUFDAUVUQFURAD-UHFFFAOYSA-N 448.621 4.646 0 40 IJAB COc1ccc([C@@H](CN[C@@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc23)cc1 9258035 QNNUETBTSYFVHJ-YADARESESA-N 439.559 4.876 0 40 IJAB CCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)n1 9431804 DJZIADBNYFRCSJ-UHFFFAOYSA-N 438.003 4.947 0 40 IJAB O=C([C@H](Sc1nnc(NCc2ccc(F)cc2)s1)c1ccccc1)N1CCCC1 9477965 KDYKFPSFQNWAPW-GOSISDBHSA-N 428.558 4.745 0 40 IJAB CCOC(=O)[C@@H](Sc1nnc([C@H](CC)N(C)C)n1Cc1ccccc1)c1ccccc1 9592060 BCAOUZJSSSBWNY-SFTDATJTSA-N 438.597 4.736 0 40 IJAB COc1cccc(-c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)c1OC 9634443 KGSIEVXWJMITEF-UHFFFAOYSA-N 444.578 4.669 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 9720719 CKCFEFKKKYJUEU-KAECEXQPSA-N 433.570 4.975 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3C[C@H]2C)cc1 10326481 GHWNYLWSGSMHIH-MOPGFXCFSA-N 434.561 4.626 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)CNC(=O)OC(C)(C)C)cc12 11865507 XYVWFLZOEABNBH-UHFFFAOYSA-N 439.464 4.707 0 40 IJAB CCN1CCN(c2ccc(NC(=O)COc3ccc(Nc4ccccc4)cc3)cc2)CC1 11872485 SMEDHRXJDZBXRY-UHFFFAOYSA-N 430.552 4.590 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2-c2ccc(CNC(=O)c3oc(C)nc3C)cc2)on1 12159136 QNIMZTSMJGWNKX-UHFFFAOYSA-N 431.496 4.765 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccc5ncccc5c4)C3)cc2n1 12223011 XCGRFAASGNAUOX-QGZVFWFLSA-N 439.441 4.625 0 40 IJAB CSCC[C@@H](Nc1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3)C(=O)O 12436658 BNVPMYYWUQYNPM-MRXNPFEDSA-N 427.595 4.779 0 40 IJAB CCN1CCN(c2ccc(NC(=O)CN[C@@H](c3ccc(C)cc3)c3cccs3)cc2)CC1 12516154 FTBQSHZOTJSVTD-SANMLTNESA-N 448.636 4.516 0 40 IJAB CC(C)N(C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1 12590635 OXJULXWZKWLOEI-SFHVURJKSA-N 442.610 4.719 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1 12637245 ZKAZFMHQWSFDTF-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1Cl 12737682 JUAYAPIQEOZJNU-UHFFFAOYSA-N 449.938 4.943 0 40 IJAB COC(=O)c1sccc1NC(=O)Cc1csc(-c2cccc(Br)c2)n1 12869351 GWMWEHOYTVWWEP-UHFFFAOYSA-N 437.340 4.602 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1c(C)cccc1C 12871432 BSFLZVTTYHTQCW-HXUWFJFHSA-N 440.569 4.749 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1ccc(F)cc1 12879487 ZPVLORKTRMSMAN-NRFANRHFSA-N 445.454 4.613 0 40 IJAB O=C1N[C@@]2(CCC[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]32)NN1c1ccccc1 12959677 UBLXJJQOWTZNHB-TWZJLLKVSA-N 426.520 4.779 0 40 IJAB CCN(c1ccc(OCC(=O)Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 13584935 KDTZXUDDZAQWEA-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB COc1cc(Br)c(CC(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)cc1OC 14119451 SEKMCZGASQCCNP-NSHDSACASA-N 446.263 4.905 0 40 IJAB COc1cccc(-n2c(SCc3nc(-c4ccccc4)no3)nc3ccccc3c2=O)c1 15220763 KTHFSMRMMMPHLY-UHFFFAOYSA-N 442.500 4.737 0 40 IJAB Cc1cc(C)c2[nH]c(CSc3nnc(COc4cccc(C)c4C)n3C)cc(=O)c2c1 15865327 LDXOOXKQQZXSRO-UHFFFAOYSA-N 434.565 4.762 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)o1 15974981 SNBPXMMMSKYCPX-KBXCAEBGSA-N 448.589 4.975 0 40 IJAB COc1cccc(-n2c(SCc3cc(-c4ccco4)on3)nc3ccccc3c2=O)c1 18249233 CAEKTGHAWADQHP-UHFFFAOYSA-N 431.473 4.935 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@@H]4C[C@@H]4c4ccc(Cl)cc4)C3)cc2n1 19116980 IQAGSCYULMNRDZ-DJIMGWMZSA-N 448.876 4.830 0 40 IJAB COc1ccc(OC)c(CC(=O)N2CCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)CC2)c1 19551318 LKNYGCQAONFUPE-UHFFFAOYSA-N 447.457 4.548 0 40 IJAB Cc1c(C(=O)N2CCC(c3cc(C(=O)N4CCC[C@H](C)C4)on3)CC2)oc2ccccc12 19566047 LZBIEYOSCGEVQO-INIZCTEOSA-N 435.524 4.621 0 40 IJAB CCCOc1ccccc1NC(=O)CNc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 22694076 VXVGSLOKMZAARI-UHFFFAOYSA-N 433.508 4.787 0 40 IJAB O[C@@H]1Cc2ccc3ccccc3c2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1 32809757 DGAOUJSEXOIXOV-GOSISDBHSA-N 425.410 4.832 0 40 IJAB CCCn1nc(C)c(S(=O)(=O)N(Cc2ccn(CC)n2)c2ccc(C(C)C)cc2)c1C 36615269 SZUALDWVMSJBFF-UHFFFAOYSA-N 443.617 4.645 0 40 IJAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 38755357 XNNYCOMNJONQKN-UHFFFAOYSA-N 442.562 4.535 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1Cl 38772579 DJZZMTKTKDOCEN-UHFFFAOYSA-N 447.112 4.950 0 40 IJAB O=C(Nc1nnc(-c2ccccc2)s1)c1cccc(NC(=O)C(Cl)(Cl)Cl)c1 39761796 FBZDTYRKBVRUPQ-UHFFFAOYSA-N 441.727 4.766 0 40 IJAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 40116315 UAVXBLAVZQJLCX-XMMPIXPASA-N 449.526 4.874 0 40 IJAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCCCC3)N=C2c2cccs2)c1 46022308 SKNOIKJBZWLBDR-UHFFFAOYSA-N 443.594 4.999 0 40 IJAB CCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1 46058753 IDTFSFYLNSZNLP-UHFFFAOYSA-N 436.986 4.910 0 40 IJAB CCOc1ccc([C@@H]2CCCN2CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 57315215 AUOVXLCQTAEKPX-RPLLCQBOSA-N 443.547 4.800 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 57472766 BUXJNVGOSQLEHA-UHFFFAOYSA-N 444.000 4.839 0 40 IJAB CCc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2CC)cc1 57523137 YIRKCBLEDKWCMI-UHFFFAOYSA-N 432.549 4.705 0 40 IJAB CCCN(C(=O)COc1ccc2c(c1)CCC(=O)N2)[C@H](C)c1ccccc1Br 59120249 WPZDRGUJBONWKJ-OAHLLOKOSA-N 445.357 4.712 0 40 IJAB CC(C)C(=O)[C@]1(C(=O)Nc2ccccc2)O[C@@]1(C(=O)c1ccc(F)cc1)c1ccccc1 65734423 AAEQXEDPVFIFDK-CLJLJLNGSA-N 431.463 4.537 0 40 IJAB in-vitro O=S(=O)(c1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1)N1CCCCCC1 71760648 KHHUBOCVZNTPBR-UHFFFAOYSA-N 441.981 4.853 0 40 IJAB CC[C@@H](NC(=O)CCCOc1ccccc1)c1noc(-c2cccc(Br)c2)n1 72275057 QOJOUUBKIZMHRQ-GOSISDBHSA-N 444.329 4.926 0 40 IJAB Cc1ccc(C2(CNc3cc(Cn4c(C)nc5ccccc54)nc(C)n3)CCOCC2)cc1 72373262 VXYLABVMBBSHOG-UHFFFAOYSA-N 441.579 4.960 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2cccc(Cl)c2)cc1 72377149 LUWBWUYHHJPTSZ-OAQYLSRUSA-N 449.942 4.705 0 40 IJAB C=C1c2ccccc2C(=O)N1CC(=O)N[C@H](c1ccc(Br)cc1)C1CCC1 89893912 LJDQVSYISNZMAB-NRFANRHFSA-N 425.326 4.533 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 95482485 RCLNQEASGCNPCH-UHFFFAOYSA-N 444.329 4.660 0 40 IJAB Cc1cccc(C(=O)N2CCC3(CC2)C[C@H](CC(=O)N2CCCC2)c2ccccc2O3)c1 96242963 WAOTWQCLMZOTTE-QFIPXVFZSA-N 432.564 4.549 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCSCc1ccc(Cl)cc1 219675616 PJGJVYVFGLSUPD-CYBMUJFWSA-N 428.779 4.919 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 223241050 SKMXGNXMZBCVBP-LJQANCHMSA-N 430.589 4.950 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1Cc1ccco1 223527404 PARVLEFNDZTPRE-RPWUZVMVSA-N 443.576 4.709 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CC(c1ccccc1)c1ccccc1 223998502 LTHBPEZIUJDPJE-NRFANRHFSA-N 444.575 4.771 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 224485464 WKVZWBTVTDGSKX-LJQANCHMSA-N 447.044 4.805 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 224589501 JKPXBRJSMMBTGC-HSZRJFAPSA-N 442.987 4.757 0 40 IJAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224595555 DPLASEXSOCKRDV-QHCPKHFHSA-N 426.626 4.523 0 40 IJAB Cc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)c1 224699565 WAENWVYWEPVYEI-SFHVURJKSA-N 445.401 4.550 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 224737567 AKYOSRLOXXDOAM-VWLOTQADSA-N 446.616 4.943 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NCC(C)C)cc1 224768393 HVCYPBKWGNWFIO-XMMPIXPASA-N 426.576 4.900 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)ccc1F 224894172 KBVPCIHUUNSREM-ZEQRLZLVSA-N 443.551 4.951 0 40 IJAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1 225526445 YXEOWTPYDQDHHK-PKTZIBPZSA-N 447.608 4.639 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 225594677 UQUFSNMBJYPOSP-AWEZNQCLSA-N 425.331 4.617 0 40 IJAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21 225689128 NIXXZVWKPQWGPY-UHFFFAOYSA-N 436.864 4.556 0 40 IJAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C[C@H]1Cc1ccccc1 257249368 JHYUCAVXLRBFQX-XMMPIXPASA-N 430.592 4.581 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@H](Cc2cccc3cnccc23)CC1 257325466 WTAHSCNVBLVTBM-JOCHJYFZSA-N 443.591 4.552 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1 408666406 ZKNACANEALCMEE-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccccc3C)[C@@](O)(C(F)(F)F)[C@H]2C1 409357984 LHEHOLSGGIVJAA-XFQAVAEZSA-N 426.479 4.675 0 40 IJAB Cc1ccc(CN(C(=O)c2cc(C)c(-c3ccccc3)s2)[C@H]2CCS(=O)(=O)C2)cc1 585152224 CATOXUOEVIMAEK-NRFANRHFSA-N 439.602 4.861 0 40 IJAB COC1(COc2ccc(C)cc2C)CCN(Cc2cccc(OCCn3cccn3)c2)CC1 585272031 FCVXBKAGACIYMT-UHFFFAOYSA-N 449.595 4.639 0 40 IJAB O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 866904 OVRUEQHQLPCGLR-ZFWWWQNUSA-N 438.837 4.762 0 40 IJAB COc1ccc(OC)c(-c2csc(N(C[C@@H]3CCCO3)C(=O)Cc3ccccc3)n2)c1 881106 JDBCESQRTMGRJD-IBGZPJMESA-N 438.549 4.582 0 40 IJAB COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)N4CCOCC4)c(N)c23)cc1 892339 ZYYPPJNYXKVBJJ-UHFFFAOYSA-N 445.544 4.694 0 40 IJAB Cc1cc(C)c2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 923170 HQBMWJKXZOHDRU-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1 1341220 NDXOATUNXVCPTB-UHFFFAOYSA-N 426.520 4.715 0 40 IJAB aggregator COc1cc(C(=O)Oc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc(OC)c1OC 1447896 VXGYDUARNADIKC-UHFFFAOYSA-N 428.437 4.551 0 40 IJAB biogenic Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 2644482 NWLQOBXLVVFOGL-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 3271024 HHMYEHKUSHAULK-GOSISDBHSA-N 448.382 4.587 0 40 IJAB Cc1sc2nc(-c3cccnc3)nc(NCC(=O)Nc3ccc(F)c(F)c3F)c2c1C 3332656 MLLQBRNOKLFGHT-UHFFFAOYSA-N 443.454 4.838 0 40 IJAB Nn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(Cl)cc1Cl 3468573 CZSMUJWKLUZNRF-UHFFFAOYSA-N 444.347 4.850 0 40 IJAB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@]1(O)Cc1nccc2ccccc12 5011876 DDZUATJAAJLKIR-WMVAVLGLSA-N 432.564 4.555 0 40 IJAB CC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccc(C)cc3)no2)cc1 8586917 KEZKWLPEOIFGTL-UHFFFAOYSA-N 427.460 4.932 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1)c1ccccc1 8810347 OECCRHZYIAEBQE-AWEZNQCLSA-N 432.904 4.771 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(Br)cc1 8896204 HYWQPTGTWCOLJG-UHFFFAOYSA-N 435.372 4.835 0 40 IJAB O=C1c2ccccc2N[C@@H](c2cc3c(cc2Br)OCO3)N1Cc1ccco1 9207104 DZBUAYIVMIRAHR-LJQANCHMSA-N 427.254 4.538 0 40 IJAB COc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nnc2-c2ccccc2OC)cc1 9339160 MBCRLAJBKLMISP-UHFFFAOYSA-N 447.516 4.973 0 40 IJAB O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1c(F)cc(F)cc1Br 9436275 GDAAAYCJYAZCOP-UHFFFAOYSA-N 441.203 4.677 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2ccccc12 9441260 RZOSATDYVLWZRG-UHFFFAOYSA-N 431.546 4.584 0 40 IJAB COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccnc3)sc2c1 9446179 VEKWGBDWTPBGMT-FQEVSTJZSA-N 441.468 4.556 0 40 IJAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1 9463264 UXFZYSGFNJQXSU-UHFFFAOYSA-N 436.515 4.788 0 40 IJAB CCCCOc1cccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 9463926 CWUOHXXRRQGSJE-HSZRJFAPSA-N 443.609 4.818 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CC3CCCCC3)ccc2OC)cc1 9492460 DUFHIXBKQODKFE-UHFFFAOYSA-N 446.569 4.804 0 40 IJAB COc1ccccc1[C@@H]1c2c(oc3cc(C)c(Cl)cc3c2=O)C(=O)N1c1cc(C)on1 9510822 HBQXNRBSQTWPSM-HXUWFJFHSA-N 436.851 4.810 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 9669935 FCGQXVXBZNJCCG-HOTGVXAUSA-N 441.988 4.864 0 40 IJAB CC[C@@H](C)Cc1c(C)sc2nc(CSc3nnc(C4CC4)n3C3CC3)[nH]c(=O)c12 9712294 UTIKVVRGXCIICQ-LLVKDONJSA-N 429.615 4.978 0 40 IJAB CCCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2c(oc3ccccc32)c1=O 9751754 BNOBSLFMXRBRKT-UHFFFAOYSA-N 437.521 4.601 0 40 IJAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 11867503 WNROXZPOKSQTRQ-HXUWFJFHSA-N 449.503 4.591 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1Cl 11903194 BRGCOSNZJJKGHT-UHFFFAOYSA-N 426.929 4.892 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)c4occ5ccccc45)C3)cc(C(F)(F)F)n2n1 12186754 HBRIMFYLLHYBPP-AWEZNQCLSA-N 428.414 4.823 0 40 IJAB C[C@@H](OC(=O)c1c(-n2cccc2)sc2c1CCSC2)C(=O)Nc1ccccc1F 12568951 KPHVSWJUNKCIMT-CYBMUJFWSA-N 430.526 4.651 0 40 IJAB C[C@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12676340 ONJATQNEZYVKJM-KFRNIWOLSA-N 432.423 4.811 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(Cl)c(Cl)c2)c1C 13072680 LMKJXEGZBKGWPL-KRWDZBQOSA-N 435.351 4.870 0 40 IJAB O=C(Cn1cc(-c2ccc(F)cc2)[n+]2c1CCC2)Nc1ccc(Oc2ccccc2)cc1 13540819 YEIAJPMUPQAECI-UHFFFAOYSA-O 428.487 4.959 0 40 IJAB Cc1cccc(OCCN(C)C(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c1 14196905 HJVCIGLEDUUKEL-UHFFFAOYSA-N 442.515 4.563 0 40 IJAB Cc1ccc(CNC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2C)cc1 16846015 DGRKDPNYKOMENF-UHFFFAOYSA-N 449.601 4.687 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccccc3C)C2)c2ccccc12 17964121 HWQNEVZEKISUPY-UXHICEINSA-N 430.548 4.886 0 40 IJAB O[C@@H](CN1CCC2(CC1)C[C@@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCC2 19376347 IXOPVFKDFGNEIV-FTJBHMTQSA-N 429.560 4.713 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@@H](c3cc4c(C)c(OC)ccc4cn3)C2)cc1OC 19582630 ZYGJDQFPDMGFEK-HXUWFJFHSA-N 434.536 4.518 0 40 IJAB CN(C)C(=O)c1[nH]c(C2CCN(Cc3ccnc4ccccc34)CC2)nc1-c1ccccc1 19698818 DSLRGFZZVFDBKE-UHFFFAOYSA-N 439.563 4.706 0 40 IJAB CCOc1cc(OCC)cc(C(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1 20411748 BVAQZTZMAUKYEG-UHFFFAOYSA-N 428.510 4.911 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1nc(CN2CCCCC2)cs1 21135356 XWLIFFDDHPJUAZ-UHFFFAOYSA-N 443.598 4.673 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22458391 QEZTYIBPLFUHQE-KRWDZBQOSA-N 434.989 4.811 0 40 IJAB COc1cc(CN(C)C(=O)c2cccc(OCc3cscn3)c2)ccc1OC(F)F 23498544 SIFXHURKMQTNNQ-UHFFFAOYSA-N 434.464 4.604 0 40 IJAB FC(F)(F)c1ccc(N2CCCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)nc1 23936309 XKXHROVEWGQHJS-UHFFFAOYSA-N 441.379 4.779 0 40 IJAB COc1ccc(C[C@@H](NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)c2ccc(OC)cc2)cc1 23951184 BVABHOGCYVCBSC-JOCHJYFZSA-N 432.520 4.573 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)NCc3cccc(NC(=O)C(C)C)c3)c2Cl)cc1 26380554 LSDDWXDWSIAKMI-UHFFFAOYSA-N 438.959 4.726 0 40 IJAB COc1ccc(C(=O)Nc2ccc(-n3nc(C)c(Br)c3C)cc2)cc1OC 27924723 VTMJBCNDKLHKHJ-UHFFFAOYSA-N 430.302 4.521 0 40 IJAB CCOc1cc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1Cl 30768698 QWTHSIZIJSTMMD-UHFFFAOYSA-N 449.787 4.556 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(C(F)(F)F)C[C@]1(O)C(C)(C)C 32100863 XUXCDUCIKZGZJQ-ABKXIKBNSA-N 427.250 4.646 0 40 IJAB O=C1COc2ccc(NC(=O)c3ccccc3CSc3nc4ccccc4o3)cc2N1 32988888 MEDYHZOFFCOXJI-UHFFFAOYSA-N 431.473 4.703 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 38140885 ORXKASWXOVPKDV-UBWBUNFISA-N 430.629 4.685 0 40 IJAB biogenic CN(c1ccsc1C(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 48986855 XXPWWOICFHMTMX-UHFFFAOYSA-N 440.468 4.844 0 40 IJAB CCOc1ccc(CN2CCC[C@@H]([C@H](NC(=O)CC(C)C)c3ccccn3)C2)cc1OC 57774059 LXHUPULAFYZTFM-RLWLMLJZSA-N 439.600 4.605 0 40 IJAB Cc1ccc(-n2nc(C)cc2NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1 58325443 DHJBBCQVIQKIBD-UHFFFAOYSA-N 447.564 4.548 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(N(C)C)cc4)nccn3n2)cc1 67290241 PXPCGJDQEHJUMB-UHFFFAOYSA-N 447.564 4.592 0 40 IJAB COc1ccc([C@@H]2Cc3cc(C(=O)Nc4ccc5oc(=O)ccc5c4)ccc3C(=O)O2)cc1 67320989 NOCXGHIHBATSAG-QHCPKHFHSA-N 441.439 4.508 0 40 IJAB COc1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(NCc4ccccc4)n[nH]c3n2)c1 72374489 XCHBWXWLIBTTMA-JOCHJYFZSA-N 427.508 4.556 0 40 IJAB COc1cccc2ccc(CN3CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc12 72398598 UKJFZHIOZWBICV-YKSBVNFPSA-N 446.595 4.754 0 40 IJAB Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc23)c1 85568852 KRUBAKRBYQSLEO-UHFFFAOYSA-N 442.968 4.964 0 40 IJAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 102644484 YTCLHUBKKIDIGF-VMDGZTHMSA-N 442.309 4.594 0 40 IJAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc6c(c5)OCO6)(C4)C2)C3)cc1 102834889 IIXLLNUJYQTCIV-HFCJMSRESA-N 447.531 4.744 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1Cl 107662910 WDXHEJMVEPMXCZ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(-c2noc(CN(C)C(=O)C3CCN(Cc4ccccc4Cl)CC3)n2)cc1 219411043 NQCOXQCEWTYXHA-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 222991369 AKRUNRGAUQQYJU-VXKWHMMOSA-N 435.549 4.901 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 223085510 YZYUYQJOMNCXNK-VWLOTQADSA-N 446.616 4.945 0 40 IJAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 223434850 IDNWYHOGFFVWTH-UHFFFAOYSA-N 438.574 4.938 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)cc1C 223963338 ZAVMBWMBRHDRRJ-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1 223969262 JQUMIBVUCBOAJY-VXKWHMMOSA-N 433.581 4.774 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1N(C)S(=O)(=O)c1ccccc1 224300005 XZJSLBRRPPLZFC-HXUWFJFHSA-N 436.577 4.571 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1)S(=O)(=O)c1ccccc1 224451594 HMNVAQSXLYTSCU-FQEVSTJZSA-N 436.577 4.697 0 40 IJAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1Cl 224576315 DKMODZGAUUOCNO-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)Cc1cccc(Br)c1 225624299 WNHWFQFCLADZOJ-UHFFFAOYSA-N 442.357 4.998 0 40 IJAB CCS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](c2cc(-c3ccccc3)cc(C)n2)C1 257286778 PNADTYMHRBEOFJ-NRFANRHFSA-N 448.588 4.870 0 40 IJAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1ccc3ccccc3n1)[C@@H]2Cc1ccccc1 257300671 RVGLJKUJIIDQBI-YTZVEHKTSA-N 425.576 4.933 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 408552487 QAYLDHKIZXXSGS-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB O=C(O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1 408674021 XFDYPSZPZFXKIP-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB C[C@H]1CCCCN1C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(F)cc1 409215211 YQTBDZNTPNMNMK-SFHVURJKSA-N 438.572 4.685 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc2cc[nH]c2c1 643584409 PYSZJXMAJHCDGF-QFIPXVFZSA-N 447.579 4.970 0 40 IJAB CC(C)(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 1371418 YOUBQFFIHGTALR-UHFFFAOYSA-N 432.493 4.662 0 40 IJAB CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2122494 PQLNJRAYEBABCS-ODXCJYRJSA-N 441.524 4.612 0 40 IJAB biogenic COc1cc2c(cc1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)oc1ccccc12 3259569 IKPYHNBOOZDGNC-UHFFFAOYSA-N 431.853 4.747 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)/N=c1/sc2ccccc2n1C 3362343 MSTBWNRWZZZSJC-SZFOBQCWSA-N 426.904 4.667 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(C)ccc3C)o2)c1 3427691 WPSJHUHIDKXXGF-UHFFFAOYSA-N 431.583 4.676 0 40 IJAB CC(=O)c1ccccc1NC(=O)COC(=O)c1oc2ccc(Br)cc2c1C 3476370 GGYGTJLFUPGREB-UHFFFAOYSA-N 430.254 4.502 0 40 IJAB COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccc(Cl)cc3)C2)cc1 4237071 KGHKRTSBRCFVBC-FUHWJXTLSA-N 449.938 4.829 0 40 IJAB biogenic,in-vitro Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)c1 8599329 VTNHLKAKESLGBF-UHFFFAOYSA-N 428.561 4.998 0 40 IJAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1Cl 8704541 QFWJRLAUFAKFRN-UHFFFAOYSA-N 430.913 4.635 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1cccnc1 8725815 GREOVDZGZPPUNE-JOCHJYFZSA-N 441.560 4.750 0 40 IJAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)cc2)CC1=O 8738099 LZRAJLUVLCIBIN-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB O=C(Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1)NCC1CCCCC1 8852623 WIAWQMKHOPPETB-UHFFFAOYSA-N 438.018 4.766 0 40 IJAB COc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)c(OC)c1 8917572 RFAOSOOOYFBBFL-UHFFFAOYSA-N 433.892 4.831 0 40 IJAB COc1ccc(-c2noc(CN(C)C(=O)c3cccc(OCc4ccccc4)c3)n2)cc1 9409817 CFUAIMNYZHWABX-UHFFFAOYSA-N 429.476 4.596 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)CSc3nncn3-c3ccccc3F)n2)c1 9644571 AHIIABWMOHMYCF-UHFFFAOYSA-N 439.541 4.878 0 40 IJAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)c1OC 10060194 IBYYROGKOGXBJD-HSZRJFAPSA-N 440.503 4.981 0 40 IJAB Cc1c(S(=O)(=O)c2ccccc2)c(NC(=O)c2ccco2)n(Cc2ccccc2)c1C 12321791 BRTGMFRWVLJNNP-UHFFFAOYSA-N 434.517 4.831 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)ncn3[C@@H](C)c2ccccc2)cc(OC)c1OC 12401959 SXDIOBPXUNFYTO-INIZCTEOSA-N 431.492 4.924 0 40 IJAB O=C(CCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(OC(F)(F)Cl)cc1 12428732 AJFQEGSKNVDFTH-UHFFFAOYSA-N 444.309 4.659 0 40 IJAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C1CCCCC1 12882008 UTFHUWZBZIRWQZ-LJQANCHMSA-N 449.020 4.661 0 40 IJAB O=C(COc1ccc(F)cc1Br)Nc1ccccc1C(=O)Nc1ccccc1 12925372 IPFDNKDLIYSEII-UHFFFAOYSA-N 443.272 4.858 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1 13127274 CLWUXKMSFRDJQH-RBUKOAKNSA-N 431.521 4.747 0 40 IJAB O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc2c(c1)OCO2 13146077 PTZNHQGGJLLIKY-UHFFFAOYSA-N 438.486 4.549 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1 13149533 CXWBSRGLSQBSIL-UHFFFAOYSA-N 435.863 4.569 0 40 IJAB O=C1OC(c2ccccc2F)=N/C1=C1/C=C(c2ccc3c(c2)OCCO3)Oc2ccccc21 13629718 YLUFZHJLWBKWMN-MOHJPFBDSA-N 441.414 4.745 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)Oc1ccccc1Cl 13870805 FIORRADPUOOOGM-ZDUSSCGKSA-N 434.924 4.961 0 40 IJAB Cn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccc(Cl)cc1 14077611 YSTVRJRVJGEMKP-LJQANCHMSA-N 426.973 4.981 0 40 IJAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccccc1 15945246 UOAPLSIBJCUZMP-JLCFBVMHSA-N 448.544 4.955 0 40 IJAB COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 16195702 XHQBQBNAKVGDBN-NRFANRHFSA-N 442.353 4.860 0 40 IJAB COc1cc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCc1c(C)noc1C 18047766 GBVUHAOWATZLOZ-INIZCTEOSA-N 446.507 4.556 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)[C@@H]4CCC[C@H](OC)C4)CC3)noc2n1 19522038 ZTCZYWKHMAUKJV-ZBFHGGJFSA-N 439.478 4.715 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC[C@@H](c3ccc(C(=O)N4CCCCC4)cn3)C2)cc1 19706062 GOGXNXBIPMZOQC-JOCHJYFZSA-N 433.596 4.700 0 40 IJAB COc1cc2c(cc1CN1CCC[C@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCCC2 19756125 GCVMYLCNVQAQME-DEOSSOPVSA-N 448.611 4.636 0 40 IJAB COc1ccc(C(=O)Nc2ccc(N3CCCn4c(nc5ccccc54)C3)cc2)cc1OC 20724505 WEJJHWHHPSTKMZ-UHFFFAOYSA-N 442.519 4.716 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CC(=O)Nc4ccccc43)c3ccccc3n2)cc1OC 22064212 LMOOUPAFBIQPFV-UHFFFAOYSA-N 439.471 4.518 0 40 IJAB O=C(Nc1cnc2ccccc2c1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 23353288 ICFICKJKFIAZNK-UHFFFAOYSA-N 427.847 4.941 0 40 IJAB Cc1nc(C(C)(C)C)nc2sc(C(=O)N3CCN(C)c4nc5ccccc5nc43)c(C)c12 26128992 CRLSZFDROOYXHW-UHFFFAOYSA-N 446.580 4.645 0 40 IJAB CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21 32093815 HSTLWJGSFXGNQM-FQEVSTJZSA-N 446.816 4.799 0 40 IJAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(OCc2ccccc2)cc1 32973887 JOOQGQLYMSYRQI-HSZRJFAPSA-N 438.474 4.937 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nccs2)cc1)c1cccs1 32983584 OPJRWPNGGLGEES-IBGZPJMESA-N 433.558 4.851 0 40 IJAB CCOc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(=O)Nc1ccccc1F 33013211 LHJOFYJFOAMWJB-UHFFFAOYSA-N 433.439 4.959 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1cnc(C)n1-c1nc(-c2cccs2)cs1 35682833 QTDYGOYJEOJPDD-UHFFFAOYSA-N 447.545 4.977 0 40 IJAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)CC1 40090507 AHTAIZNJULVROW-UHFFFAOYSA-N 428.552 4.532 0 40 IJAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)c3cccc(Cl)c3)cc(=O)n2o1 41077223 DBNOJTIKNUXRQS-UHFFFAOYSA-N 444.274 4.734 0 40 IJAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)C1 57487930 KSGOSCIUIUZCFU-ZIAGYGMSSA-N 448.013 4.697 0 40 IJAB CC(C)C(=O)N1CCC[C@@H]1C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 58009518 ILBGOULBMPQGSU-OAHLLOKOSA-N 426.369 4.626 0 40 IJAB Cc1nnc2sc(-c3ccccc3NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)nn12 59294392 CXEQRNXOEZEMHO-SNVBAGLBSA-N 448.335 4.874 0 40 IJAB COc1ccc(OC)c(-n2c(SCc3cc(F)cc(F)c3)nc3ccccc3c2=O)c1 67258961 GEKYUYWXSYMLCZ-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB CC(C)c1noc(CN2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 69877246 ZXMCTXVACPEDRA-NRFANRHFSA-N 425.577 4.882 0 40 IJAB O=C(Nc1ccc(Nc2ccc(F)cc2)c2ccncc12)[C@@H]1CCCN1C(=O)c1ccco1 72275048 SNKFBBDPVSAHJO-QFIPXVFZSA-N 444.466 4.954 0 40 IJAB COc1cccc(CN2CCC[C@H]([C@H](NC(=O)c3ccccc3C)c3ccccn3)C2)c1 72330487 FMJMGKYZQJTKMJ-NVQXNPDNSA-N 429.564 4.782 0 40 IJAB OCCCn1cc(CN2CCC[C@@H]2c2cccc(Nc3ccccn3)n2)c2ccccc21 72375757 WDICLCNBTJKFNQ-XMMPIXPASA-N 427.552 4.894 0 40 IJAB NC(=O)C1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(F)cc2)CCC3)CC1 98003024 WSJUIXYDBFDOSG-MNDPQUGUSA-N 443.522 4.588 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 102644486 YTCLHUBKKIDIGF-ZNOIYHFQSA-N 442.309 4.594 0 40 IJAB O=C(c1cc(-c2cccs2)on1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 220706042 HYUOGBLUTYTVJU-AWEZNQCLSA-N 438.484 4.687 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223477328 XCQSWHUFTZQXDV-SANMLTNESA-N 448.538 4.673 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 223655437 XCYPYHLXULLYOG-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)Cc2ccc(C)cc2)cc1C(=O)N1CCCCCC1 223855794 XWHZBRMDUQFBGJ-UHFFFAOYSA-N 446.638 4.554 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224879445 XRBNCYQYXOGRQZ-CQSZACIVSA-N 425.331 4.619 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 225193005 UFFRGUCGDKTJLE-RTBURBONSA-N 430.976 4.668 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 225656783 XUJKSDGFLFTOOB-WMZHIEFXSA-N 428.548 4.543 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CN(Cc3ccncc3)CCO2)n1 257289955 QAXJDKQNCMFACW-QHCPKHFHSA-N 427.470 4.968 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)[C@H]2CC=CCC2)CC1 257297240 RGMGSISOZAXZFM-DEOSSOPVSA-N 430.592 4.997 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)c3sc(C)nc3C)CC2)on1 257344368 ZWXLTFSOSFHOIJ-QAQDUYKDSA-N 425.558 4.526 0 40 IJAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cccc(NC(C)=O)c1 408637038 FRXREHLLUXWYES-UHFFFAOYSA-N 445.548 4.807 0 40 IJAB CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@@H]2C)C1=O 409213836 VVBBXCHHJLLYNI-AKGOGDBKSA-N 438.549 4.676 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1cccc(F)c1 409247883 OQWKMBPIHFLQNW-GIDUJCDVSA-N 425.268 4.808 0 40 IJAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCCN2C(=O)/C=C/c2csc(C)n2)n1 585290760 DTJDJVFZZOWJTM-DVBCCOPCSA-N 440.598 4.825 0 40 IJAB Cc1onc(-c2cccnc2)c1C(=O)N1CCCCCCN(Cc2ccccc2)CCC1 643562394 RSMGKOVIRPEITC-UHFFFAOYSA-N 432.568 4.954 0 40 IJAB CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 999599 FABGEGAGWQSJKM-VQISRLSMSA-N 445.283 4.834 0 40 IJAB CCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 2303114 HZZREXLZFNGHKO-UHFFFAOYSA-N 441.251 4.708 0 40 IJAB O=C(COC(=O)/C=C/c1cccs1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2631957 DQKHJNUZNFZAHB-PKNBQFBNSA-N 425.893 4.828 0 40 IJAB C[C@H](OC(=O)CCCc1nc2ccccc2s1)C(=O)Nc1ncc(Cl)cc1Cl 2653409 WVDCANRVNQHNAA-NSHDSACASA-N 438.336 4.891 0 40 IJAB COc1ccc(-n2c(S[C@@H]3CCCCC3=O)nc3sc4c(c3c2=O)CCCC4)cc1 3290423 HWPRBFCXODLCLP-LJQANCHMSA-N 440.590 4.938 0 40 IJAB O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 6260449 XIVQDYAMNJRIKH-UHFFFAOYSA-N 428.322 4.503 0 40 IJAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N3CCC[C@H]3C(N)=O)c2c1C 8727561 BAQIKVVRRXYXDO-HNNXBMFYSA-N 433.002 4.708 0 40 IJAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(C)cc3)c3ccc(Cl)cc32)cc1 8922643 OGYVGYZCFKHFPW-VWLOTQADSA-N 435.907 4.664 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2ccccc2c1=O 8938234 WLVJTBUJGZYPFJ-JKSUJKDBSA-N 427.545 4.550 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2ccccn2)c1 9187243 BOOLZFOMGSGRQF-OAQYLSRUSA-N 432.863 4.908 0 40 IJAB CCOc1cc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OCc1ccccc1 9299829 UBGCSNZQQUDKEK-QHCPKHFHSA-N 449.576 4.568 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(OC)c3)n2-c2ccccc2)cc1 9307162 ULRWSENVJDCKNJ-UHFFFAOYSA-N 446.532 4.682 0 40 IJAB CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@@H]1c1ccc(F)cc1 9608632 MXCQOUBWDTUHGV-HXUWFJFHSA-N 438.528 4.870 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)Cc1ccc(F)cc1 9631306 QZEQJDLRERYOSO-UHFFFAOYSA-N 432.904 4.770 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 9664244 ZIRSMPHFRXVXJZ-UHFFFAOYSA-N 448.560 4.559 0 40 IJAB CC[C@@H](C)COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 9678816 QVVAWWQCKYLLLL-WZONZLPQSA-N 434.536 4.932 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4sccc4c3)c2)cc1 9714873 WOENFQULIJEPAM-UHFFFAOYSA-N 438.530 4.963 0 40 IJAB O=C(CSc1nccn(-c2ccc(F)c(Cl)c2)c1=O)Nc1ccc(Cl)cc1F 9761389 PXYQSRZIJKJERE-UHFFFAOYSA-N 442.274 4.548 0 40 IJAB CC(C)Cn1nc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc2c1=O 9951420 OLLAUEFPLPLVOJ-KRWDZBQOSA-N 446.576 4.682 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1Cl 10119402 HLLNICCYBWNXGO-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(CCN(C)C)C3=O 10233101 AXQHNLNSGNQYAM-FQEVSTJZSA-N 445.346 4.823 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](c2ccc(C)cc2)OC3=O)cc1 11666572 QLXWIUFCABDOQG-HSZRJFAPSA-N 429.472 4.878 0 40 IJAB CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccc(C(F)(F)F)cc21 12520109 SRFHVMUCVFPJLC-UHFFFAOYSA-N 448.470 4.543 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NCC(=O)Nc2ccc(F)cc2Cl)cc1 12534328 FSNUWRPFWMIJDL-UHFFFAOYSA-N 425.891 4.768 0 40 IJAB COc1ccc(-c2nnc(SCc3ccc4ccccc4n3)n2C[C@@H]2CCCO2)cc1 12594313 VBMGUMNTMGNTTD-NRFANRHFSA-N 432.549 4.973 0 40 IJAB O=C(Nc1ccccc1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710916 WLWXOTOQIXDSKR-UHFFFAOYSA-N 441.487 4.534 0 40 IJAB c1csc(-c2nnc(SCc3nc(-c4ccsc4)no3)n2C[C@@H]2CCCO2)c1 12750861 QQVVNLHEBBJHQU-ZDUSSCGKSA-N 431.568 4.589 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cc(F)cc(F)c1)CC2 12751755 RNKFJNRVFNETMU-HSZRJFAPSA-N 444.503 4.630 0 40 IJAB O=C(NC1CCCC1)[C@H](c1cccnc1)N(Cc1ccccc1Cl)C(=O)c1ccco1 13025298 QXYULYJFFHQULL-QFIPXVFZSA-N 437.927 4.771 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2nnc(C(C)C)o2)cc2ccccc21 15881516 MOPZMHGYGDBJKJ-UHFFFAOYSA-N 432.480 4.630 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 19448727 NCMVJMPWMQQWEG-UFHPHHKVSA-N 445.607 4.781 0 40 IJAB Cc1nc(C2CCNCC2)ncc1-c1nc(N2CCCCC2)ncc1-c1ccc(F)cc1 19552663 GKCFCANQJXWIHC-UHFFFAOYSA-N 432.547 4.505 0 40 IJAB COc1ccc(CN2CCC([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)cc1 19554966 HEJFRYUPGKFNHO-VWLOTQADSA-N 433.527 4.613 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NCc2ccco2)C1 19644988 TXHGHRUBUZFQBJ-AWEZNQCLSA-N 446.569 4.616 0 40 IJAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2cccc(Cl)c2)CC1 20736782 MJJYUPSQURMYOL-LJQANCHMSA-N 448.748 4.532 0 40 IJAB CC1CCN(c2nc3nccc(-c4ccc(OCc5ccccc5)cc4)c3c(=O)[nH]2)CC1 22606951 RQCDTWVKFBGKIC-UHFFFAOYSA-N 426.520 4.800 0 40 IJAB Cc1ccc(N2C(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C(=O)[C@H]2C)cc1 23743237 FJYYUESXQKPWMF-QGZVFWFLSA-N 434.565 4.599 0 40 IJAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)[C@H]1CCCN(c2ncccn2)C1 24751347 HZBJXWPUVWOPHR-INIZCTEOSA-N 431.521 4.734 0 40 IJAB COc1ccc(CN(C)Cc2nc(O)c3sc(-c4ccc(F)cc4)cc3n2)cc1OC 25221846 LGRGEDXZOJLQAA-UHFFFAOYSA-N 439.512 4.852 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCc3cc(-c4ccccc4OC)no3)o2)c1 26237597 YUINHDDVEIPCDI-UHFFFAOYSA-N 425.466 4.710 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccsc2c1=O 27818169 FVHFWUKCRYCAQB-UHFFFAOYSA-N 447.891 4.881 0 40 IJAB O=C1CCCCC[C@H]1Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3 29389254 LAAKIZGLDITJQY-RDTXWAMCSA-N 432.611 4.510 0 40 IJAB CCCOc1c(OC)cccc1[C@H]1CC(O)=Nc2c1c(C)nn2-c1ccc(Cl)nn1 32071002 OLVDALHCAUZZDF-CQSZACIVSA-N 427.892 4.545 0 40 IJAB Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1C 32126293 ZYYRITRKPMXYBJ-UHFFFAOYSA-N 445.500 4.967 0 40 IJAB CCCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 34687645 UMQKKDLSTKFRMB-WQRHYEAKSA-N 448.903 4.943 0 40 IJAB Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C\c2cccc(Br)c2)SC1=S 35040625 TYQIVRHEVOTYCU-OVCLIPMQSA-N 434.336 4.862 0 40 IJAB Nc1c(C(=O)Nc2ccccc2Br)sc2nc3cc4c(cc3cc12)OCO4 35316021 ZZKRIAUHPMGBFT-UHFFFAOYSA-N 442.294 4.775 0 40 IJAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1C 38772207 BQUWGIHKOZLURA-IBGZPJMESA-N 440.540 4.515 0 40 IJAB CC(C)n1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(F)c(Cl)c3)c2c1=O 65113623 YZZDXJZUDQHCEY-UHFFFAOYSA-N 438.890 4.877 0 40 IJAB CC(C)c1ccc(-c2cc3c4nn(Cc5c(F)cccc5Cl)c(=O)n4ccn3n2)cc1 67260592 AHHNDJHRECOQBT-UHFFFAOYSA-N 435.890 4.775 0 40 IJAB C[C@@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccccc1 69297754 GVGPERFTBMLVMI-FHHIAAGZSA-N 428.941 4.686 0 40 IJAB O=C(CCc1nc2ccccc2s1)N1CCC[C@H]1c1cccc(Nc2cnccn2)n1 72375372 DKIFBBDQYVUVQD-SFHVURJKSA-N 430.537 4.521 0 40 IJAB COc1cc(OC)c(NC(=O)c2nnn(-c3ccccc3C)c2-c2ccncc2)cc1Cl 77100788 RLJDBJRJEHKPMO-UHFFFAOYSA-N 449.898 4.561 0 40 IJAB CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1 96118663 KBHFWZSQXDTJEP-UHFFFAOYSA-N 429.505 4.843 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994260 XYLCZDYBNGDBIP-LTGZKZEYSA-N 443.507 4.876 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 100744319 YTCLHUBKKIDIGF-UPRAQXHNSA-N 442.309 4.594 0 40 IJAB Cc1ccccc1OC[C@@H](C)NC(=O)COc1ccc2ccccc2c1Br 218906976 ALXCWSYLUFAZQI-MRXNPFEDSA-N 428.326 4.873 0 40 IJAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)c(OC)cc3OC)N21 222647266 BUCGMKFKAJUVIQ-QQGDVQBRSA-N 448.386 4.841 0 40 IJAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1COc1ccccc1OC 224582423 IMNFUIHJPMQPDJ-UHFFFAOYSA-N 434.492 4.884 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1C 225150006 RGUIGNFPGGJVNE-DHIUTWEWSA-N 433.581 4.861 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 225217619 STMUTSJLKVPWAE-HSZRJFAPSA-N 428.523 4.764 0 40 IJAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 225419365 CGNFPWJJHOYHSS-UHFFFAOYSA-N 438.593 4.657 0 40 IJAB CCOC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)c1C 225687490 SPJNLURNUCABON-LJQANCHMSA-N 428.554 4.769 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc1 409014637 NNEQURYJDOKRIO-UHFFFAOYSA-N 425.554 4.855 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 409252612 SWQNLKMWVLCRNF-UHFFFAOYSA-N 442.968 4.698 0 40 IJAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1OC 409360832 NPGWNFPRKQANNU-UHFFFAOYSA-N 442.610 4.779 0 40 IJAB O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C/c1ccccc1 585139808 XXNBSYYTILMRIP-SQPLHEJTSA-N 425.513 4.746 0 40 IJAB Cc1cnccc1CN1CCC(N2C(=O)NCCc3ccccc3[C@H]2c2ccccc2)CC1 1615528726 BBJXFPHLCQRUGO-HHHXNRCGSA-N 440.591 4.712 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1cccc(Cl)c1)Nc1nccs1 900563 DJTMUJCMQSLHGA-UHFFFAOYSA-N 427.942 4.775 0 40 IJAB CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4ccccc4C(N)=O)c(N)c3cc2C1 1010416 JQWOJYMLWBXBOQ-AWEZNQCLSA-N 436.581 4.771 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 1262710 TUOTUTTZVSXBAB-UHFFFAOYSA-N 437.487 4.831 0 40 IJAB O=C1CS[C@H](c2ccc(Cl)cc2)N1N1C(=O)CS[C@@H]1c1ccc(Cl)cc1 1586270 JODCNIPMCHXUTK-QZTJIDSGSA-N 425.362 4.757 0 40 IJAB O=c1c2c3c(sc2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(Cl)cc1)CCC3 2221712 TYBWYWDFWOCDLX-UHFFFAOYSA-N 426.900 4.543 0 40 IJAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1 2425617 VXWCUASCIHWPRG-UHFFFAOYSA-N 449.558 4.772 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccc(Br)cc1 2448330 PJVMXHCTZSOCPI-UHFFFAOYSA-N 425.311 4.553 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Br 3181382 MQSJZSUDZTUUSB-UJKMTWAASA-N 430.301 4.846 0 40 IJAB biogenic C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1 3361753 JFEHPLMYGVBLLW-IBGZPJMESA-N 447.604 4.932 0 40 IJAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccc(-n4cccc4)c3)c3ccccc32)cc1 4123151 WGRYZZIIMDCMCQ-NDEPHWFRSA-N 436.511 4.793 0 40 IJAB O=C1N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccccc1F 4489469 NHURIUDAUCYHHY-WQRHYEAKSA-N 441.256 4.941 0 40 IJAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(=O)[nH]c2c1 6301569 WWCLRQXWCYIXEV-QHCPKHFHSA-N 434.588 4.600 0 40 IJAB COc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCC1 8685493 UGSQBUVQXIDCBD-UHFFFAOYSA-N 436.618 4.661 0 40 IJAB O=C(Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O)c1cccs1 8735614 XTZQLCOVBLURIB-UHFFFAOYSA-N 431.336 4.832 0 40 IJAB COc1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)cc1 8753787 ZPTWTBVTTSWYJF-UHFFFAOYSA-N 425.448 4.645 0 40 IJAB Cc1cc(S[C@H](C(=O)O)c2ccccc2)nc(S[C@H](C(=O)O)c2ccccc2)n1 8766525 IFWPLAOXKJPRSW-ROUUACIJSA-N 426.519 4.621 0 40 IJAB Cc1c(CCC(=O)N2CCC(=O)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9340572 NPAHVQILGNCJSE-UHFFFAOYSA-N 447.462 4.778 0 40 IJAB CCc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9459651 KMJOFSKFCDJDQS-KRWDZBQOSA-N 448.009 4.947 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccccc3OC)[C@H]2c2ccccc2)cc1 9683637 ZHWZUBSGKQAYHW-ZEQKJWHPSA-N 444.531 4.505 0 40 IJAB CCC(=O)N(c1nnc(SCc2ccc(C(=O)Nc3ccccc3)cc2)s1)C1CC1 9712260 PJHJVDMBDGIBJA-UHFFFAOYSA-N 438.578 4.988 0 40 IJAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCCC[C@H]1c1nc2ccccc2s1 9714273 RIQCBFODYLCPDQ-ARKBFRDHSA-N 429.549 4.703 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2c(oc3ccccc32)c1=O 9751707 DOQWVAWXFVQUJX-UHFFFAOYSA-N 429.448 4.562 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccccc1C 9858940 RTFWVAWKQALVFH-UHFFFAOYSA-N 447.556 4.898 0 40 IJAB C[C@H](NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10276576 FLVCYCOOEISHCN-KRWDZBQOSA-N 434.577 4.547 0 40 IJAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c4ncsc34)cc2)C1 10337206 HHIMISROODRPAN-CYBMUJFWSA-N 449.985 4.623 0 40 IJAB O=C(c1nn(Cc2ccccc2Cl)c(=O)c2ccccc12)N1CCCc2ccccc21 12377426 ISCSVHDEKVCLKJ-UHFFFAOYSA-N 429.907 4.691 0 40 IJAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccsc3)n(CCC3=CCCCC3)c12 12488063 JIVLDPSNSKXPLV-UHFFFAOYSA-N 432.549 4.554 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(Cc4ccccc4)n3C)cs2)cc1 12762648 CCMVHPQQOLTUKQ-UHFFFAOYSA-N 449.605 4.644 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cc(C)cnc23)cc1 12763322 BQIOZABJISRTRD-UHFFFAOYSA-N 447.516 4.605 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(/C=C2\N=C(c3ccc(OC(C)C)cc3)OC2=O)cs1 12770361 YCCYDZZKMQISBO-BKUYFWCQSA-N 447.516 4.959 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(C(=O)Nc2ccco2)c1 13843215 VTQHVWMSXVFBIC-JXMROGBWSA-N 441.281 4.955 0 40 IJAB COC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1 14152451 MYWUPDVWFJULQZ-UHFFFAOYSA-N 447.438 4.680 0 40 IJAB CCC(=O)N(c1nnc(SCc2cc(Br)ccc2OC)s1)C1CC1 14244230 PRGUOCPMYDZJRF-UHFFFAOYSA-N 428.377 4.507 0 40 IJAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nccc(C)n2)cc1 14608013 JRNUYATWWKTEHG-QFIPXVFZSA-N 445.548 4.622 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)c4[nH]c5ccccc5c4C)C3)cc(C(F)(F)F)n2n1 19129076 RMUITJNZGZEYEH-HNNXBMFYSA-N 441.457 4.866 0 40 IJAB Cc1cc(-c2cnc(N)nc2)cc(C2CCN(C(=O)[C@@H](C)Cc3cccc(Cl)c3)CC2)n1 19692137 FQJTWGJSQQIDPU-INIZCTEOSA-N 449.986 4.667 0 40 IJAB CC(=O)c1cc2c(cc1NC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCO2 23515774 GDELEACHHYAXRL-UHFFFAOYSA-N 449.303 4.673 0 40 IJAB COc1ccc2nc(C)c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1 25767329 LZZOFOAPMGDWQE-UHFFFAOYSA-N 429.442 4.533 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1C[C@H](C)O[C@@H](C)C1 27024521 BQPKXVPAXXLYNN-IRXDYDNUSA-N 444.468 5.000 0 40 IJAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](C)c3ccc(C)cc3)cc2)S(C)(=O)=O)cc1 30870680 HBUAWGKWAMTIHM-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(F)ccc1Br 32781201 KPITULCMCRWFDJ-UHFFFAOYSA-N 425.729 4.636 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C 33089242 QPMVKIHVQFFSTQ-GJZGRUSLSA-N 439.353 4.632 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2-c2noc(COc3ccc(C)cc3)n2)cc1 33325062 BOSXYUJPBHLAGI-UHFFFAOYSA-N 445.475 4.650 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 35897940 DPBLHHWDOSBSEZ-OHQAAIJDSA-N 439.533 4.588 0 40 IJAB CCc1ccc(N(Cc2ccc(C)cc2)S(=O)(=O)c2cccn3c(CC)nnc23)cc1 49405041 SRJKTNNBRVPKBO-UHFFFAOYSA-N 434.565 4.558 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487517 LUYDKYDWDMDJCA-UHFFFAOYSA-N 439.537 4.880 0 40 IJAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4c(C)cc(C)cc4C)c(=O)n23)c1 64788083 YEPOQOYXTMSINN-UHFFFAOYSA-N 449.532 4.618 0 40 IJAB CCOc1ccc(-n2nc(-c3nc(-c4ccc(OC)cc4)no3)c3ccccc3c2=O)cc1 64949805 RHRXTGVSJDIKCQ-UHFFFAOYSA-N 440.459 4.510 0 40 IJAB COc1ccccc1-c1noc(Cc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)n1 67246105 DFHVNVULUAGOPH-UHFFFAOYSA-N 447.472 4.575 0 40 IJAB O=C(c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1ccccc1)N1CCOCC1 72370474 XRHKIRJLMVPKSC-FQEVSTJZSA-N 448.588 4.611 0 40 IJAB CC(=O)N(c1ccc(F)cc1)c1nc(CN2CCCN(c3ccc(C)cc3)CC2)cs1 89633434 FFSSHBAKYSEQSL-UHFFFAOYSA-N 438.572 4.988 0 40 IJAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)c2ccccc2)n1C 107951332 JCKSSDWBMSVWIN-LBPRGKRZSA-N 449.363 4.588 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 222606996 QUJYOIRCUQRMFR-XUZZJYLKSA-N 438.612 4.755 0 40 IJAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 223214964 ZPYQSEUGNRUHRH-UHFFFAOYSA-N 427.526 4.642 0 40 IJAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n(-c2ccccc2)c1C 223249275 BGUMADHSIPJESK-RPBOFIJWSA-N 447.652 4.722 0 40 IJAB Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223286152 COBRVDSBZQBLTI-FGZHOGPDSA-N 441.000 4.838 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 223458307 YKSONWQBQMLYDH-FQEVSTJZSA-N 440.584 4.531 0 40 IJAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223502730 YZCFDBLRIIKNOH-SANMLTNESA-N 448.538 4.747 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 223560428 FGYTXNZHSMCEAN-LJQANCHMSA-N 430.548 4.753 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223745611 QZNNWITWHLWYMP-FQEVSTJZSA-N 436.596 4.839 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 224077989 ACSYIDNQSAHHDK-GOSISDBHSA-N 445.028 4.951 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224093064 RCZKUJJAZGDPSW-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 224342091 QFEYKOFSJLTQLQ-QFIPXVFZSA-N 430.976 4.786 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)ccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224724063 UFBUVMIIVNZXFU-JOCHJYFZSA-N 436.596 4.857 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 224819210 CUJXXJMHQFHJHJ-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 225382403 KCGGBUYXKIDSSQ-DEOSSOPVSA-N 440.584 4.531 0 40 IJAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccco1)Nc1cccc2ccccc12 225697854 UBWKQHJTVCWIKV-ZEQRLZLVSA-N 442.544 4.829 0 40 IJAB C[C@@H]1CCCC[C@H]1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 245232034 OAVJZXPNCAJNDB-GVSGBKGYSA-N 433.980 4.658 0 40 IJAB Cc1cccnc1Nc1cccc([C@H]2CCCN(C(=O)COc3ccc(F)cc3F)C2)n1 257217543 CZKFPJXFFNGFRR-KRWDZBQOSA-N 438.478 4.592 0 40 IJAB Cc1cc(Nc2cccc(CC3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)[nH]n1 257229964 GADVZRCQGFBCDX-UHFFFAOYSA-N 443.473 4.970 0 40 IJAB CNc1ncccc1CN1CCO[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 257281513 OPOKKPAIWNYYPJ-JOCHJYFZSA-N 442.485 4.701 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 408674441 ZYGLXGHIVWDKCA-UHFFFAOYSA-N 442.471 4.563 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(OC)c(OC)c2)cc1 408675652 KHQFMZMQACCTNZ-UHFFFAOYSA-N 444.487 4.844 0 40 IJAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 408927253 USGIEGOHJPOXFO-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCC(c2noc3cc(F)ccc23)CC1 582935800 LIYGBVJUYOSSJX-UHFFFAOYSA-N 442.397 4.974 0 40 IJAB O=C(NCCc1ccc(OC(F)F)cc1)N[C@@H](C(=O)Nc1ccccc1)c1ccccc1 615626920 XUUDINQCQJEPJH-OAQYLSRUSA-N 439.462 4.510 0 40 IJAB C[C@H](C(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(-c2ccccc2)c(F)c1 1889103558 SITNUWBOVRHZQP-PZJWPPBQSA-N 430.523 4.761 0 40 IJAB CCOC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1 703414 QWZZBYTWJAMURD-UHFFFAOYSA-N 434.330 4.941 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc4c(c23)CCC4)c1C 752962 KLMNFGHFLJBYJC-UHFFFAOYSA-N 429.567 4.585 0 40 IJAB COc1ccc(Br)cc1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1 816769 BXOJZPFSNVHJHH-MRXNPFEDSA-N 431.315 4.535 0 40 IJAB COc1ccc2cc(CN(C(=S)NCCc3ccccc3)C3CCCCC3)c(=O)[nH]c2c1 883151 DIPJVTBZLTVQAI-UHFFFAOYSA-N 449.620 4.789 0 40 IJAB O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1)Nc1ccccc1 886560 AJZWCOXCIYJGQE-UHFFFAOYSA-N 430.489 4.720 0 40 IJAB CCOc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5ccccc5n34)sc2c1 1223202 ZNCCJOXSKQEDNQ-UHFFFAOYSA-N 449.561 4.930 0 40 IJAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1 1325976 UTAGEUWZEFXQDL-HSZRJFAPSA-N 448.636 4.828 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C)n1-c1ccccc1 2212954 DZILVCMJOINUNZ-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB O=c1cc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)nc2sccn12 2647639 ALHISMISEUCPAH-UHFFFAOYSA-N 443.623 4.797 0 40 IJAB NC(=O)c1c(NC(=O)c2ccc(COc3ccccc3Cl)o2)sc2c1CCCC2 2755733 JAGPMFQQNDTEOP-UHFFFAOYSA-N 430.913 4.804 0 40 IJAB CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 3022652 FKPBFUZGFOSCHL-UHFFFAOYSA-N 440.540 4.722 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(OC(F)F)cc1 3294227 AGQMFLFVTVVKIG-UHFFFAOYSA-N 442.447 4.860 0 40 IJAB CC[C@@H](c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1)N(C)C 3552678 OTNXPTGOFSJYFG-NRFANRHFSA-N 433.581 4.795 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)c(Cl)c1 8641730 IUKWUIUFWCZEAF-UHFFFAOYSA-N 448.013 4.875 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(S[C@@H](C(=O)NC3CC3)c3ccccc3)[nH]c(=O)c12 8753549 MWRSOGFECPCTJZ-ORAYPTAESA-N 441.622 4.994 0 40 IJAB COc1ccc(-c2nnc(SCc3cc(OC)c(OC)cc3Br)o2)cc1 8756350 BMIVLMOJRPAJHV-UHFFFAOYSA-N 437.315 4.817 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(C)c2)c2sccc23)cc1 9116921 HAMMRTXRFBRGOH-UHFFFAOYSA-N 449.561 4.841 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2 9239599 GURQFIFTQAWUAU-FCHUYYIVSA-N 435.597 4.808 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(C)ccc1C)S2 9239615 OBTIDEVKRCBFPP-FCHUYYIVSA-N 435.597 4.808 0 40 IJAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccco2)cc1 9368633 FRNKPAOIASUPOF-IBGZPJMESA-N 445.338 4.891 0 40 IJAB CC(=O)NCCc1ccc(C(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1 9463221 WXAWOEHBESHWMQ-UHFFFAOYSA-N 431.319 4.790 0 40 IJAB C[C@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1Br 9747831 RYDHKRHJXZOYFS-HNNXBMFYSA-N 430.346 4.570 0 40 IJAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCCCC2)c1 9959752 XOCLNGFXXVWVDD-UHFFFAOYSA-N 438.952 4.757 0 40 IJAB COc1ccc([C@@H](CNC(=O)N[C@H]2CCSc3c(F)cccc32)N2CCCC2)cc1 10037552 SXNLTJPLHRTJLR-LEWJYISDSA-N 429.561 4.508 0 40 IJAB C[C@@H]1CCc2ccccc2N1C(=O)CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1 10058902 NYGDIOQDRKQBHF-LJQANCHMSA-N 439.987 4.527 0 40 IJAB COc1cc(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)c(OC)cc1Cl 10225435 BSHIBBJBIXNULB-UHFFFAOYSA-N 427.932 4.657 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccncc1)N(c1nc(C)c(C)s1)C3=O 10233051 KDXKCAALLYTHPU-GOSISDBHSA-N 437.908 4.973 0 40 IJAB COc1cccc(C(=O)Nc2c(C(=O)c3ccc4c(c3)OCCO4)oc3ccccc23)c1 10233253 MANDUBSVTDBWJL-UHFFFAOYSA-N 429.428 4.696 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCC1 10275895 LJLGRMBOKDQHRL-SFHVURJKSA-N 428.598 4.568 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C 11160279 UIAMTKMVKWJMAM-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(C)cc5C)oc4C)ccn3n2)cc1 12414764 CQYBMZPQJGVIGF-UHFFFAOYSA-N 440.503 4.800 0 40 IJAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2CCSc3c(F)cccc32)cc1 12622340 VKORBIJJSQGBMO-QGZVFWFLSA-N 428.558 4.799 0 40 IJAB COc1ccc(Cn2nccc2NC(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 12748046 HLSKOIVYZDXORD-UHFFFAOYSA-N 441.487 4.825 0 40 IJAB COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 12767118 PVYYQFBDNIBOEX-NRFANRHFSA-N 426.582 4.753 0 40 IJAB COc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3Br)o2)c1 12771163 RSZABTRQCYHVSX-LLVKDONJSA-N 434.315 4.627 0 40 IJAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccnc1Sc1ccccc1 12853785 SPKQXMUSWYHNQL-UHFFFAOYSA-N 427.476 4.612 0 40 IJAB O=C(CSc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(OC(F)F)cc1 12863140 QZYCBQLTZDIUKQ-UHFFFAOYSA-N 442.487 4.949 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1oc2ccccc2c1COC 13008227 PCVQOSUUBKZMTM-UHFFFAOYSA-N 439.899 4.522 0 40 IJAB Cc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2C)c(C)s1 13074467 UOPAPZLBENAACM-UHFFFAOYSA-N 438.343 4.581 0 40 IJAB CCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 13112570 AGRLYYAHXDTPQH-UHFFFAOYSA-N 425.831 4.717 0 40 IJAB O=C(OCCn1c(-c2ccccn2)nc2ccccc21)C(O)(c1ccccc1)c1ccccc1 13281492 MJBMNOAJVJMHQZ-UHFFFAOYSA-N 449.510 4.578 0 40 IJAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)N[C@@H](C)c1ccc(F)cc1 14085589 JDWPGABTTLBFTM-KBPBESRZSA-N 448.951 4.545 0 40 IJAB CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1cc(Cl)ccc1OCc1ccccc1 15016967 FDGHWDHCWZDDCP-OAQYLSRUSA-N 428.916 4.842 0 40 IJAB COc1ccc(Cl)cc1CSCc1cc(=O)n2cc(Br)ccc2n1 15232320 BMJVRQLLTWAARO-UHFFFAOYSA-N 425.735 4.552 0 40 IJAB COc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@@H]2/C(C)=C/c2ccccc2)cc1 15412454 JAPQYSPXNZKVML-LEJURUINSA-N 430.479 4.686 0 40 IJAB CCO[C@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)c1ccccc1 16687938 KWNYTJBXQAYMJA-HNNXBMFYSA-N 443.179 4.965 0 40 IJAB COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2ON1c1ccccc1 17835808 LBRWZPVCECDHRK-VABKMULXSA-N 448.906 4.708 0 40 IJAB C[C@H]1CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 17986648 AHBMUDLOQLFHKT-MJXNMMHHSA-N 442.309 4.594 0 40 IJAB FC(F)(F)c1ccc2c(c1)N(CCCNCCN1CCOCC1)c1ccccc1S2 19366088 OTVCKNROHUFEGK-UHFFFAOYSA-N 437.531 4.620 0 40 IJAB COc1cccc(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)c1 19694492 AWPCUQSNEQVKGG-QHCPKHFHSA-N 448.542 4.654 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19695659 JHWGOATUPHAPLG-HSZRJFAPSA-N 446.595 4.898 0 40 IJAB O[C@H](CSc1cccc(C(F)(F)F)c1)CN1CCN(c2cccc(Cl)c2)CC1 20385227 HERCZGFXKOWPGD-SFHVURJKSA-N 430.923 4.634 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1 20482677 QUVWYGRJEQUIIZ-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)NCCc2ccc(Br)s2)c1 22226570 MPIWKVXECUZOIL-UHFFFAOYSA-N 435.343 4.667 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1 24671063 NVLUAVYHERIPCD-UHFFFAOYSA-N 426.472 4.793 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)N1CCCC1 26114552 XJXWIOUYZPJBLJ-UHFFFAOYSA-N 426.563 4.599 0 40 IJAB COc1cc(C2SCCS2)ccc1OC(=O)CCc1nc(-c2ccccc2)no1 26367790 UKGKUCAMGODIGR-UHFFFAOYSA-N 428.535 4.762 0 40 IJAB COc1ccc(OC)c(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(C)cc2)c1 27526571 ODGOCQMFJCKTFM-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB CCN(CC)[C@H](CNC(=O)c1nc(SC)ncc1Cl)c1ccc(C(C)(C)C)cc1 28290523 QHBWDGKYELSYFZ-GOSISDBHSA-N 435.037 4.962 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 28629367 AJDNCKHAMGJJPO-HZHRSRAPSA-N 434.524 4.618 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)NCCC4=CCCCC4)cc3)n2)cc1 32578879 PZUSGCRTYXVJRC-UHFFFAOYSA-N 433.508 4.798 0 40 IJAB COc1ccc(-c2noc(-c3cn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1OC 38486890 DCKNAVDPDZPAFH-UHFFFAOYSA-N 425.444 4.725 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)NCCc2c[nH]c3ccccc23)cc1 40103987 FAVFBSSGVHUIEZ-UHFFFAOYSA-N 428.492 4.793 0 40 IJAB Cc1sc(-c2ccco2)nc1C(=O)N(Cc1ccccc1)Cc1cccc(C(N)=O)c1 40158065 HASNCSXQDLMPCE-UHFFFAOYSA-N 431.517 4.653 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1cccc(Cl)c1 57487531 CCKXPHAFLMXKHZ-UHFFFAOYSA-N 445.928 4.971 0 40 IJAB CCOc1cccc(-c2noc(Cc3nnc(-c4cccc(Br)c4)o3)n2)c1 65185542 QHVTVJKHSADGPV-UHFFFAOYSA-N 427.258 4.539 0 40 IJAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(C(C)(C)C)cc3)c2=O)cc1 67260246 UXDAJLLUWAQGOP-UHFFFAOYSA-N 434.561 4.958 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2cccnc2)CC1 72345179 NWXUZVYKODWKMR-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB COc1ccc(-c2nc(C(=O)N3C[C@@H](O)C[C@@H]3c3ccc(C(F)(F)F)cc3)cs2)cc1 89455351 KCZKKVOUTFHOJN-QFBILLFUSA-N 448.466 4.786 0 40 IJAB Cc1cc(Br)cc(I)c1NCc1nccn1C(F)F 96011644 VHHXWVAEHWPXMO-UHFFFAOYSA-N 442.045 4.566 0 40 IJAB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 102773501 FGIYHNXMIJHZJO-PSELDJGJSA-N 440.568 4.814 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CCO[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1 104489212 JWVAOALUHCXZOL-VUHNXCBZSA-N 435.052 4.753 0 40 IJAB O=C([C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCCC1 138611611 BJCPRXWFEWPGLU-HXUWFJFHSA-N 445.346 4.603 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1cccc(C)c1)S(C)(=O)=O 220512088 HCEOOTQXLFPSIV-JOCHJYFZSA-N 438.549 4.971 0 40 IJAB CC[C@H](C(=O)Nc1ccc(OC2CCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220578998 ATNBUMWDCKTNQL-HSZRJFAPSA-N 444.597 4.808 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220742194 UDHAZUUZXGKBRY-UWJYYQICSA-N 437.005 4.687 0 40 IJAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)CCCC2 223062952 OGEPYJNUTBBBIM-QHCPKHFHSA-N 440.609 4.539 0 40 IJAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223469635 LXQGXBPFDPXEKI-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB Cc1cc(C(=O)N2CCCC(C)(C)C2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224219885 QSNQDAHQALUHBN-UHFFFAOYSA-N 434.989 4.736 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(COc3cccc(Cl)c3)c2)CC1 224491932 CFMYNJXZUPFKJQ-UHFFFAOYSA-N 445.943 4.733 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N(C)Cc3ccccc3Cl)c2)cc1 224502249 DSIUTFUZNGKOGR-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 224596258 GGXBUGTWTAQFOJ-NRFANRHFSA-N 433.017 4.808 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 224910638 OBZQCMRCFMUUBB-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccc(Cl)cc1F 224940319 DQFSCLIBZDOWFD-UHFFFAOYSA-N 425.938 4.873 0 40 IJAB C[C@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 225571527 IHZHTRKYTMQLBF-FQEVSTJZSA-N 440.559 4.766 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(Cl)cc4)C3)cc2n1 247824339 IQAGSCYULMNRDZ-HYVNUMGLSA-N 448.876 4.830 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)cc1 257230534 GCTMHRWOIWCZCF-SFHVURJKSA-N 440.927 4.712 0 40 IJAB Cc1ccccc1Cc1ccc(C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C)CC2)nc1 257325496 WTDPSRKOFUYAAZ-NDEPHWFRSA-N 439.603 4.744 0 40 IJAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 408557437 NKCMUCDWNZGICD-MRXNPFEDSA-N 444.940 4.926 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 409169453 PRJWXOSUVWUTBG-ZDUSSCGKSA-N 434.924 4.787 0 40 IJAB COC(=O)c1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)ccc1Cl 409368907 SAYVYPFBYXYKLI-PEYKTXOXSA-N 433.891 4.522 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 1903846433 QOLRLLFJMZLYQJ-QCUXGFBXSA-N 430.629 4.973 0 40 IJAB COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)c(OC)c1 720949 NWSLHEPYBOSEEV-UHFFFAOYSA-N 448.426 4.746 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c(Cl)c1 806965 GRVFRLGUARCOBZ-UHFFFAOYSA-N 434.367 4.859 0 40 IJAB COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 871432 YZORDZMQQSQWNC-UHFFFAOYSA-N 442.562 4.955 0 40 IJAB COc1ccc(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)c(OC)c1 903150 VSNXOLZKGJIIFD-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)C(=S)NCc3ccco3)cc2c1 920131 LDISLXZBDQDXLG-UHFFFAOYSA-N 445.588 4.857 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1 924161 LGGLKEOKODDIEW-WZONZLPQSA-N 449.620 4.707 0 40 IJAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1OC 1080688 DIPWQLMSRKMYBF-DEOSSOPVSA-N 440.503 4.981 0 40 IJAB O=C(Nc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1)c1ccncc1 1363198 SOOAZBLZBHRVSQ-UHFFFAOYSA-N 430.895 4.623 0 40 IJAB Cc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(C)cc2)cc1 1926307 BUCFNBVZMGEKTD-UHFFFAOYSA-N 439.514 4.507 0 40 IJAB C[C@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 2128953 HFZZLODLOFFUOT-FNZWTVRRSA-N 447.966 4.795 0 40 IJAB biogenic CN1CCN(c2ncnc3c2sc2nc(-c4ccccc4)c4c(c23)CC(C)(C)OC4)CC1 2335224 QKZIFPMSEULUFJ-UHFFFAOYSA-N 445.592 4.510 0 40 IJAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 2432903 KZFXALGWCCIKDG-UHFFFAOYSA-N 426.489 4.700 0 40 IJAB COC(=O)[C@](NC(=O)Nc1cccc(Cl)c1)(c1c[nH]c2ccccc12)C(F)(F)F 2504007 WIMFIMPMIYATHK-GOSISDBHSA-N 425.794 4.574 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(N4CCOCC4)cc3)cccc2c1=O 3340366 UBUUHOPYULGIRA-UHFFFAOYSA-N 440.499 4.857 0 40 IJAB COc1ccc(-c2nnc(CSc3ncnc4sc5c(c34)CCC5)o2)cc1OC 4409504 AQMQJYPBTHGVIE-UHFFFAOYSA-N 426.523 4.540 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(C)cc1C 8369220 NZKIWOGOMZATHV-UHFFFAOYSA-N 426.582 4.737 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccc(Cl)s3)ccc1O2 8961483 GGIPLNLCMQAFQX-UHFFFAOYSA-N 434.926 4.893 0 40 IJAB O=C(COc1ccc2ccccc2c1)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 9056684 PPVMLONMYYOTMW-UHFFFAOYSA-N 429.501 4.866 0 40 IJAB Cc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238361 SFHQPJYHHRWPAC-LEWJYISDSA-N 445.523 4.790 0 40 IJAB O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 9336452 IECYOTZQJKVQQX-UHFFFAOYSA-N 449.554 4.983 0 40 IJAB Cc1c(C)n(-c2ccccn2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 9409818 QYJAVFIUZRZJQS-UHFFFAOYSA-N 443.561 4.982 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 9538213 ULGIBYWHHCNSEG-UHFFFAOYSA-N 425.488 4.952 0 40 IJAB CC[C@H](C)COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 9678818 QVVAWWQCKYLLLL-FDDCHVKYSA-N 434.536 4.932 0 40 IJAB C[C@H]1c2cccc(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)c2O[C@@H]1C 9744515 PFSHLICEUJLCDA-HUUCEWRRSA-N 440.496 4.763 0 40 IJAB O=C(Nc1cccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1ccccc1F 9858802 IJKWOOUMMUABNB-UHFFFAOYSA-N 449.507 4.605 0 40 IJAB O=C(c1ccc(F)cc1)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907515 QGQLSCDLNWDGEO-UHFFFAOYSA-N 437.425 4.608 0 40 IJAB Cc1[nH]c2[nH]n(-c3nc4ccccc4s3)c(=O)c2c(=O)c1Cc1ccc(C(C)C)cc1 9926409 MWKXTONMWGGHKL-UHFFFAOYSA-N 430.533 4.639 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3ccccc3n2)c1 10037202 RBTRXOUBTILXLE-UHFFFAOYSA-N 431.517 4.702 0 40 IJAB Cc1cc(I)ccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10333555 MSYZZORKHDRZNW-UHFFFAOYSA-N 434.321 4.838 0 40 IJAB CCOC(=O)Nc1ccc2c(COC(=O)CCCc3c[nH]c4ccccc34)cc(=O)oc2c1 10625460 TWZOIUGRNMIZOH-UHFFFAOYSA-N 448.475 4.909 0 40 IJAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SC[C@@H]4CCCO4)nnc23)cc1 11598250 QROHYUBSZAJEDN-APWZRJJASA-N 434.565 4.818 0 40 IJAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc12 12140974 IHZJWGHXLXZLLJ-UHFFFAOYSA-N 426.567 4.513 0 40 IJAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1c2ccccc2OC[C@@H]1c1ccccc1 12696036 UDUZFJKJEHTWCU-QGZVFWFLSA-N 434.546 4.792 0 40 IJAB C[C@@H]1CCCN(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)n2)C1 12759704 BZTHQELGQGOTPY-ZIAGYGMSSA-N 438.391 4.544 0 40 IJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c(C)c1 12985581 SHXGFIDGRAEXHC-KRWDZBQOSA-N 444.578 4.596 0 40 IJAB O=S(=O)(Nc1ccccc1Cl)c1cccc(NC(=S)NCc2cccs2)c1 13040362 FJQSKNKAEKDTDV-UHFFFAOYSA-N 437.999 4.689 0 40 IJAB O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2Cl)s1)c1cccc2ccccc12 13549371 BGFKQCMVKIISLV-UHFFFAOYSA-N 443.937 4.571 0 40 IJAB COc1ccccc1[C@@H]1c2ccc3ccccc3c2Oc2ncn(CCCN(C)C)c(=N)c21 13575552 OKDBXSITQRZRNQ-HSZRJFAPSA-N 440.547 4.762 0 40 IJAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1Cl 14126513 LYEWKRVEEKHQOY-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14673315 KKHTYVAMDSBFFC-UHFFFAOYSA-N 442.306 4.860 0 40 IJAB COc1ccc(-n2nc(-c3ccc(OC)c(OC)c3)cc2OC(=O)c2ccc(F)cc2)cc1 15107268 WCEOSDRTWTUBOK-UHFFFAOYSA-N 448.450 4.923 0 40 IJAB CCOc1cc(CN(CC(=O)N2c3ccccc3C[C@H]2C)C2CC2)ccc1OC(F)F 16419313 JLBHOBOCXAYYDJ-MRXNPFEDSA-N 430.495 4.629 0 40 IJAB COc1ccc([C@@H](NC(=O)/C=C/c2ccc(-c3ccccc3F)o2)c2nccn2C)cc1 16475627 XTILCTPDFHNPNN-SWDTZWKESA-N 431.467 4.747 0 40 IJAB CCOc1ccccc1NC(=O)Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S 16807275 LYNIGFNQKYUMQS-UHFFFAOYSA-N 425.558 4.612 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(-c3ccccc3)csc2c1=O 16845016 ZBQJQZNGXSPIAK-UHFFFAOYSA-N 443.500 4.671 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1cccc(Cl)c1 17149951 HBVBXHHNAJEAMG-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Br 18101273 MQSJZSUDZTUUSB-JQBYJRRVSA-N 430.301 4.846 0 40 IJAB biogenic CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(C)c2)nc(C2CC2)n1 19571961 PCLNHIDPULTGOI-FQEVSTJZSA-N 431.565 4.961 0 40 IJAB COc1cccc(-c2cc(C)nc(C3CCN(C(=O)c4cc(C5CC5)nn4C)CC3)c2)c1 19690625 PEYQOCQWGJNEAG-UHFFFAOYSA-N 430.552 4.696 0 40 IJAB CCn1c(SCc2nnc(-c3ccccc3OC)o2)nnc1-c1ccccc1Cl 19928304 XVFZULMTFMHUPB-UHFFFAOYSA-N 427.917 4.969 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 20452038 QPEZTFHQKARITK-VWLOTQADSA-N 448.588 4.607 0 40 IJAB COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Cl)cc2Cl)cc1 20725280 RZBKBSICIUFYDD-LJQANCHMSA-N 445.306 4.683 0 40 IJAB COc1cccc(NC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1 22503879 ZOFXYLGWLZWQGX-UHFFFAOYSA-N 443.550 4.542 0 40 IJAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccccc1 30755301 DWAUYYLWWJLXRH-XMMPIXPASA-N 436.577 4.842 0 40 IJAB Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1 31543643 FKCVULVNKRJNBQ-UHFFFAOYSA-N 446.532 4.542 0 40 IJAB Cc1ccc(C(=O)CCC(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)s1 32740902 UFUIQHFZLJKUHL-MRXNPFEDSA-N 427.595 4.535 0 40 IJAB O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 32837269 BMQTZKXKEHAPGN-OAQYLSRUSA-N 438.430 4.607 0 40 IJAB O=C(Nc1ccc(C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)s1)c1ccco1 32899362 LHOZZUYFGAJCIJ-FQEVSTJZSA-N 438.505 4.504 0 40 IJAB COc1ccc(NC(=O)c2nnc(CSc3ccc(Br)cc3)s2)cc1 40052124 ADVHFNFMGRIHBT-UHFFFAOYSA-N 436.356 4.854 0 40 IJAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(C(=O)N2CCCC2)CC1 40129080 NRKIPCKWRBCNJO-UHFFFAOYSA-N 427.932 4.999 0 40 IJAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1cc(Cl)ccc1F 40141097 JRSGDLLZPABWDF-UHFFFAOYSA-N 426.801 4.877 0 40 IJAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C3CC3)[C@@H]3CCc4ccccc43)nc12 40155485 IGGZIFQPYBPSIW-OAQYLSRUSA-N 445.592 4.700 0 40 IJAB CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1 40717951 STSVUFWZNLCRCR-UHFFFAOYSA-N 437.584 4.668 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(C)cc1 67237018 DFDQVWHVOIWVHJ-UHFFFAOYSA-N 432.549 4.624 0 40 IJAB CCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 72214808 JZNKRQCSBVXFAN-HXUWFJFHSA-N 445.585 4.677 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 101020621 WZGPSKSACMITHU-VSKRKVRLSA-N 434.517 4.588 0 40 IJAB CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102345448 NYGGRSQZLHLJPK-CAMMJAKZSA-N 439.533 4.752 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccc(C)cc1 102404962 LLGMNZJAUKGBDU-DKKFBQAASA-N 439.533 4.670 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222532465 YZGBYVMRERWZQF-SANMLTNESA-N 446.566 4.707 0 40 IJAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1NC(=O)C(C)C 223005716 DPGVSSVXJQCEOI-MRXNPFEDSA-N 446.638 4.921 0 40 IJAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223557922 AXVWLGPBIIADLZ-HHHXNRCGSA-N 444.575 4.924 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](C)c2ccccc2)ccc1Cl 223956819 KNHRBRMUKWIBCQ-KRWDZBQOSA-N 442.968 4.983 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224016132 NPPPRXYYABEXGZ-INIZCTEOSA-N 428.941 4.940 0 40 IJAB COCc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 224405309 QADZQARNROYGLB-UHFFFAOYSA-N 444.940 4.848 0 40 IJAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1Cl 224576267 DKMODZGAUUOCNO-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 225217062 SSKNBSNHKOIGCX-OAQYLSRUSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 225642217 LVCGXYZNERBDEN-IIBYNOLFSA-N 434.939 4.580 0 40 IJAB Cc1ccc(C2(C(=O)N3CCOC[C@H](Cc4nccn5cccc45)C3)CCCCC2)cc1 257275533 NPUHCCAUFSLKAS-JOCHJYFZSA-N 431.580 4.562 0 40 IJAB Cc1cnc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4ccc(Cl)c(Cl)c4)CC3)o2)cn1 257311703 UKRMBMAKPZDNPN-HDJSIYSDSA-N 446.338 4.846 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)c2cc(OC)ccc2OC)cc1 408623125 DBBROZLKSFRFKH-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)ccc1O 408630726 AOTOKCLOZWXGAV-MFOYZWKCSA-N 448.884 4.721 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3ccccc3OC)nc2-c2cccc(C)c2)cc1 408699166 RRZCPYXTFGGSAQ-UHFFFAOYSA-N 428.492 4.902 0 40 IJAB Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)c12 643128835 MEZQOQMXMGXMEW-CQSZACIVSA-N 435.528 4.590 0 40 IJAB O=C(O)c1ccccc1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1 627054 OIPBAEHPIYCQQZ-UHFFFAOYSA-N 435.911 4.617 0 40 IJAB CC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2C(=O)OC)C1 650188 NROFGXZMPOHVAU-BMGYJQCNSA-N 429.538 4.719 0 40 IJAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 686619 WQKQUWOWDAKBLQ-UHFFFAOYSA-N 430.961 4.902 0 40 IJAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1 738566 GRKIPMDOHIVNEP-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB CC(C)OCCCNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 2127414 QZCSCMTVGZJZNZ-UHFFFAOYSA-N 431.492 4.657 0 40 IJAB biogenic O=S(=O)(Nc1ccc(-n2cnc(Cl)c2Cl)cc1)c1ccccc1C(F)(F)F 2157798 SMDLCSNRPCPDAP-UHFFFAOYSA-N 436.242 4.999 0 40 IJAB COc1ccc(-c2nc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)sc2C)cc1 3283784 MUJWJDJOTSCXJP-UHFFFAOYSA-N 434.521 4.670 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1-c1cccnc1 3363044 USTKLQKXGXSTGG-UHFFFAOYSA-N 441.560 4.857 0 40 IJAB CCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Br)c2)cc1 8443228 PEYJIFUNIMYWND-SFHVURJKSA-N 441.247 4.621 0 40 IJAB O=C(Nc1cccc2ccccc12)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 8916932 OFROKXAYAZNVND-UHFFFAOYSA-N 437.908 4.509 0 40 IJAB COc1cccc(-c2nc(C(=O)NCc3cccnc3)cc3c2[nH]c2ccccc23)c1OC 8918597 IEDRAVGYWALGLX-UHFFFAOYSA-N 438.487 4.725 0 40 IJAB biogenic Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)c1 9236924 QKDPCMDLKYPIAQ-VXKWHMMOSA-N 441.560 4.960 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(Cl)cc1)S2 9295111 PFUZHFMVSQFOJD-PMACEKPBSA-N 441.988 4.844 0 40 IJAB CCN(C(=O)c1ccc2c(c1)OCO2)c1nc(-c2ccc(Br)cc2)cs1 9606847 VZCNWPVNJZAFRU-UHFFFAOYSA-N 431.311 4.968 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccs1 9664228 JBMXUAIHJMQTRH-IBGZPJMESA-N 442.562 4.722 0 40 IJAB CCc1ccc(-c2noc(CSc3nnc(COc4ccc(Cl)cc4)n3C)n2)cc1 9684955 KSGREPZGABMKLR-UHFFFAOYSA-N 441.944 4.952 0 40 IJAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1 10217562 MERQUBQQKJGIOP-QGZVFWFLSA-N 429.567 4.502 0 40 IJAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)C1 11667297 JBEUKGUVIAUJGL-ROUUACIJSA-N 448.588 4.857 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 12490560 SSJNSRKSKMRWLN-VIZOYTHASA-N 436.533 4.765 0 40 IJAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(Cc2ccsc2)CC1 12568087 WTJMQQDVLPTMIY-UHFFFAOYSA-N 442.588 4.618 0 40 IJAB COc1ccc([C@H](CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)c2c[nH]c3ccccc23)cc1 12806558 ZAKRIQPHAIPLHM-NRFANRHFSA-N 429.520 4.886 0 40 IJAB O=C1CCCN1c1cccc(NCc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1 12817202 VESVVZISCSZHDL-UHFFFAOYSA-N 434.496 4.530 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2Cc2ccco2)c1 13129507 FRPJAUZADZVMAR-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB COc1cccc(NC(=O)[C@H](Sc2nnnn2-c2ccc(C)cc2C)c2ccccc2)c1 13141010 ADDQATZOGYNGLB-JOCHJYFZSA-N 445.548 4.760 0 40 IJAB COc1ccc([C@]2(O)c3c(ccc4c3O[C@@](C)(CCC=C(C)C)C=C4)NC(=O)[C@H]2OC)cc1 14886609 CPWPNTRWIIAFEG-STXQHDJLSA-N 449.547 4.809 0 40 IJAB biogenic,in-vitro CCc1cccc(CC)c1NC(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 17945978 CCQPZMHVIORRKE-LJQANCHMSA-N 437.971 4.976 0 40 IJAB C[C@@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1ccccc1Cl 18524615 DCLMCRLOFOHOPD-CYBMUJFWSA-N 428.897 4.838 0 40 IJAB Cc1c(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)sc2cccc(F)c12 18948559 JIKXEOYWJZHBCS-UHFFFAOYSA-N 438.480 4.820 0 40 IJAB c1ccc(-c2cnc3c(c2)[C@@H](NCc2cccnc2)n2nc(-c4cccnc4)nc2S3)cc1 19374063 KVIHEPOIDOPPEA-QHCPKHFHSA-N 449.543 4.598 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C(=O)CC(C)C)CC2)sc1COc1ccc(Cl)cc1 19705175 JBHZXIHBAIKSDP-JOCHJYFZSA-N 437.005 4.930 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CCC[C@H](c3ccc(C(=O)N4CCCCC4)cn3)C2)cc1 19706063 GOGXNXBIPMZOQC-QFIPXVFZSA-N 433.596 4.700 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1sccc1C 19818294 CESUZAHAVUBAQQ-RBUKOAKNSA-N 425.554 4.568 0 40 IJAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1)c1cc2ccccc2o1 20152397 LXVXPJPRUKGIOZ-UHFFFAOYSA-N 426.881 4.965 0 40 IJAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2c1 20411871 RGZIDQWYFYOBIA-UHFFFAOYSA-N 433.942 4.642 0 40 IJAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C[C@@H]1C 20449114 KZGVJFUVNFZBPN-KRWDZBQOSA-N 436.533 4.832 0 40 IJAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 20450540 ALVJCHBEWRZRTM-UUOWRZLLSA-N 432.520 4.982 0 40 IJAB COc1ccc2[nH]cc(CCN/C=C3/C(=O)N(c4ccccc4)C(=O)c4ccccc43)c2c1 20664880 DEHUDWJQDGGSLS-JJIBRWJFSA-N 437.499 4.537 0 40 IJAB CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccccc1 23080055 FIIAPIZWDPJSSF-UHFFFAOYSA-N 444.597 4.707 0 40 IJAB COc1cccc(CN(C)C(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)c1OC 24832798 OHHNKKNHZSSUEV-UHFFFAOYSA-N 437.521 4.858 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1C(=O)N1CCCC1 26115548 MQTRDMOEURSWGD-UHFFFAOYSA-N 445.393 4.752 0 40 IJAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cc2sc3ccccc3c2s1 29475373 OEKAYEGGICNUPC-LBPRGKRZSA-N 430.576 4.597 0 40 IJAB COc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OCC(C)C 32093396 HJJCJIIGDNYQIU-HNNXBMFYSA-N 441.919 4.791 0 40 IJAB CC(C)c1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3-c1nc3ccccc3s1)C(=O)N2 32100385 KEMSYQAHGAHVIS-HSZRJFAPSA-N 429.505 4.835 0 40 IJAB O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCC[C@@H](c2nnc3ccccn23)C1 40011938 BDFXREAZFXKTPD-NFBKMPQASA-N 428.561 4.969 0 40 IJAB Cc1noc2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)c12 40024772 SMUSGDAWLUARTM-SNVBAGLBSA-N 434.279 4.899 0 40 IJAB CC[C@@H](NC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccc(OC)c(OC)c1 44856826 GXOKWVFXEBNDMX-OAQYLSRUSA-N 430.976 4.837 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(F)cc3)cc2C)cc1 44904610 ZJDOQBITSIWDTC-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccccc2F)nc2ccsc2c1=O 57488853 SKOLKSRUHVRCKY-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)N1CCN(c2cccc(Cl)c2)CC1 58880281 GTTJTCSXBMKVCS-UHFFFAOYSA-N 449.864 4.899 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cc(Br)ccc1Cl 61240679 XIHIPFCVZQKEJH-UHFFFAOYSA-N 444.716 4.680 0 40 IJAB Cc1cc(NC(=O)CSc2ccc(NCc3ccccc3)nn2)ccc1Br 64944734 GUWANSQSUQHHHN-UHFFFAOYSA-N 443.370 4.890 0 40 IJAB Cc1sc2nc(C(C)C)n([C@@H]3CCCN(C(=O)CCc4ccccc4)C3)c(=O)c2c1C 72347716 RDNQDYZODASDQF-HXUWFJFHSA-N 437.609 4.995 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CCCN(C(=O)c3nccn3C)C2)n1 72356223 BJOZVTVSYGDXLX-LJQANCHMSA-N 442.485 4.753 0 40 IJAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)COc2ccc(F)cc2)n1 72377219 OUADDLLMJICQSF-FQEVSTJZSA-N 440.906 4.651 0 40 IJAB CC(=O)Nc1ccc(C(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c(Cl)c1 96011117 ZWPZEASGOLAEED-NRFANRHFSA-N 449.929 4.922 0 40 IJAB Cc1cc2c(cc1C)n([C@H]1CC(=O)[C@@H]3OC[C@@H]1O3)c(=S)n2Cc1ccccc1Cl 101037921 RFAHFSKNQAUVLL-SESVDKBCSA-N 428.941 4.746 0 40 IJAB CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 103458024 LQKZKLFCIIATAJ-ZSNNFYQVSA-N 448.950 4.597 0 40 IJAB Cc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1Cl 113628413 JISOCWNFJJVBNH-OALUTQOASA-N 440.952 4.835 0 40 IJAB O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12 144305799 BQNYTGLJPKJADU-ZDUSSCGKSA-N 435.709 4.619 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CC(c1ccccc1)c1ccccc1 222973659 PZDJEGMIGVQJNE-HXUWFJFHSA-N 432.539 4.901 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)c1 223958706 MINLYIVAKCBUFQ-UHFFFAOYSA-N 446.931 4.561 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224034570 IINLBIJUYUCIOK-KRWDZBQOSA-N 442.968 4.892 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225133313 HCBPGLJZTZNMFW-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1 225193750 YORRAQINNLVFSW-KRWDZBQOSA-N 434.552 4.532 0 40 IJAB COC(=O)c1ccccc1NC(=O)Cc1ccc(-c2csc(-c3ccncc3)n2)cc1 225339361 NOAJMSOUNWZIEC-UHFFFAOYSA-N 429.501 4.840 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 225422287 UYQFRCDQTMPBJH-SFTDATJTSA-N 426.626 4.603 0 40 IJAB Cc1ccccc1CN(C(=O)CCCOc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C 225489099 QYQOHTYLMBAMMS-LJQANCHMSA-N 430.976 4.749 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC(C)C)c1 225509757 HLMQHXFVBXHHOZ-LJQANCHMSA-N 430.976 4.586 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225528231 VBQITQPMDVLCAQ-OFNKIYASSA-N 426.626 4.950 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 225980904 QBJNOXWEEFTNSF-UHFFFAOYSA-N 428.941 4.655 0 40 IJAB O=C(N1CCC[C@H](Cc2cccc3cccnc23)C1)C1(c2cccc(F)c2)CCOCC1 257287437 PPZFROTXIGPJFC-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB CN1CCC(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)CC1 257342411 ZOLYDXHCMNZXJY-RBBKRZOGSA-N 447.019 4.539 0 40 IJAB O=C1N(CC2CC2)CC[C@@]12CN(C(c1ccccc1)c1ccccc1)C[C@H]2c1cccnc1 306136953 QHGPRPYRTHWFAX-WNJJXGMVSA-N 437.587 4.899 0 40 IJAB COc1ccc2ccc(OC)c(C[C@H]3SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1 409144449 YORGCHBAAXERCA-OAQYLSRUSA-N 425.481 4.803 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1C 409341795 CEGCCIKDQCISLY-UHFFFAOYSA-N 438.597 4.655 0 40 IJAB O=C(N[C@H](c1ccccc1)c1nccs1)c1cc(O)nc2ccc(Br)cc12 606194409 UQBQGEJRFGNXMM-GOSISDBHSA-N 440.322 4.679 0 40 IJAB Cc1ccc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cn1 643568225 QTDARWGPTMRNRY-IZZNHLLZSA-N 440.591 4.881 0 40 IJAB COc1ccccc1C(=O)N1CCOCCOc2ccc(C)cc2Cc2cccc(c2)C1 643572619 JETXZGRPEVCUTK-UHFFFAOYSA-N 431.532 4.646 0 40 IJAB O=C(N[C@H](C(=O)NC[C@@H]1CSc2ccccc21)c1ccccc1)OCc1ccccc1 1641333652 MYFXVHPUEQMNQE-OFNKIYASSA-N 432.545 4.660 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)NCCC1=CCCCC1 682926 DPEJLGJMCYQPNE-GFCCVEGCSA-N 431.168 4.986 0 40 IJAB CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1)C1CCCC1)c1nnnn12 1346589 KKQSDADFTPHSKT-UHFFFAOYSA-N 430.581 4.982 0 40 IJAB O=C(CN(Cc1ccccc1F)C(=O)c1nsc(Cl)c1Cl)NC1CCCCC1 1380309 NVIVDWHTEXAXQO-UHFFFAOYSA-N 444.359 4.680 0 40 IJAB CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1 2072181 ZOJMVSUSXMEFRM-UHFFFAOYSA-N 435.475 4.660 0 40 IJAB COc1ccc(CCn2c(N)c(C(=O)OCCC(C)C)c3nc4ccccc4nc32)cc1 2247191 RFPYADVQARPFNX-UHFFFAOYSA-N 432.524 4.621 0 40 IJAB Cc1ccc(OCC(=O)Nc2cc(-c3nnc4c5ccccc5c(C)nn34)ccc2C)cc1 2375191 ABZIUENUZWFVIB-UHFFFAOYSA-N 437.503 4.887 0 40 IJAB C[C@H](c1nc2c3c4c(sc3ncn2n1)CCCC4)n1nc(C(F)(F)F)cc1C1CC1 2796714 QQSRPWREMMDYMX-SNVBAGLBSA-N 432.475 4.920 0 40 IJAB CCc1cccc2c(C(=O)COC(=O)c3cccc(OCc4c(C)noc4C)c3)c[nH]c12 3278759 MGTNFVKZFPGWCG-UHFFFAOYSA-N 432.476 4.954 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccccc1 3347249 WGLQGQPEHZWKHT-UHFFFAOYSA-N 426.851 4.885 0 40 IJAB NC(=O)N[C@H](CC(=O)Nc1ccc(-c2ccccc2)cc1)c1cccc(Br)c1 3486848 UXTJBVAMMYPTKL-HXUWFJFHSA-N 438.325 4.854 0 40 IJAB COCCn1c(SCC(=O)C(C)(C)C)nc2scc(-c3ccc(F)cc3)c2c1=O 3548388 USFSQGWXJPDBSU-UHFFFAOYSA-N 434.558 4.618 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccc(C)cc3)cc2c1 6245312 ACNPCVACXKVLFN-UHFFFAOYSA-N 444.560 4.639 0 40 IJAB COc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(C)c3s2)c1OC 8601621 UBKSYABUCTZWGE-UHFFFAOYSA-N 449.532 4.873 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](C)Oc3ccccc3)ccc2C)c(C)c1 8686957 MLPIZABXQXCIMW-LJQANCHMSA-N 438.549 4.819 0 40 IJAB COc1cccc2c1O[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1N=C(c3cccs3)C[C@H]21 8798549 IFZHYUKJCNCGHH-VGSWGCGISA-N 437.908 4.759 0 40 IJAB Cc1cccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c1 9199367 RHCULFYGHYKJJI-HNNXBMFYSA-N 426.929 4.581 0 40 IJAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 9408981 DAQKCECIQFDFGU-XMMPIXPASA-N 445.475 4.528 0 40 IJAB COc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)C(C)C)cc1 9670080 KXSCPZMOWUTZET-QHCPKHFHSA-N 442.519 4.632 0 40 IJAB O=C(CSc1nnc(-c2cccs2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9864485 OZVVQZRVFXHLRK-CYBMUJFWSA-N 442.591 4.906 0 40 IJAB Cc1ccc(CCC2CCN(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)CC2)cc1 11166393 IDRQPFLEVDCXAC-UHFFFAOYSA-N 447.623 4.517 0 40 IJAB COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)cc3)nc12 12141017 HBFKPHDTZRFABT-UHFFFAOYSA-N 433.961 4.565 0 40 IJAB C[C@@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2 12556800 IKSBCORUWDIPJM-LLVKDONJSA-N 446.326 4.687 0 40 IJAB Cc1c(C(=O)N[C@H](c2ccccc2F)c2nccn2C)oc2ccc(Br)cc12 12558959 UBJANIHOTZAITJ-GOSISDBHSA-N 442.288 4.896 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl 12711404 GWHIBWWECFKBLX-UHFFFAOYSA-N 440.975 4.866 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)c1csnn1)c1cccc(F)c1 12870198 NGYGXLMTPCVKJZ-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB Cc1c(C(=O)Nc2ccccc2Br)sc2nc3n(c(=O)c12)CCCCC3 13012891 MPXGVZQXTLOIRI-UHFFFAOYSA-N 432.343 4.508 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(F)cc1F)CC2 13061526 DSJGINBYEPUAJQ-QHCPKHFHSA-N 444.503 4.630 0 40 IJAB O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 13776410 WVXMZNBDZCJBFX-WUMKDDEVSA-N 427.928 4.620 0 40 IJAB CC1(C)CC(N(Cc2ccc(F)cc2)Cc2ccccc2OCC(=O)O)CC(C)(C)N1 13992600 FMQPIIHQNPUHRI-UHFFFAOYSA-N 428.548 4.601 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2cc(C)c(Cl)cc2C(C)C)c1C 14014068 IHKFOHWACUZTOV-UHFFFAOYSA-N 449.931 4.698 0 40 IJAB Cc1ccc2c(CC(=O)Oc3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)coc2c1 14201971 WGJPDLOZLWFAAZ-UHFFFAOYSA-N 435.501 4.714 0 40 IJAB COc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)N4c5ccccc5C[C@@H]4C)c3N2)cc1 17102101 YBQJYUOUXMXGEI-UQIDSAAFSA-N 438.478 4.846 0 40 IJAB CCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18247055 VLVLARXXANXMPS-XIGIHCPSSA-N 437.495 4.650 0 40 IJAB OC1(c2cccnc2)[C@H]2CCC[C@@H]1CN(Cc1ccccc1OCc1cccc(F)c1)C2 19348752 QXYGCESCLMASBN-VKSRLUHHSA-N 432.539 4.919 0 40 IJAB COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2C(=O)c2cccc(OC)c2)cc1 19694417 IHUYMCWTNGYCCG-QHCPKHFHSA-N 446.551 4.594 0 40 IJAB Cc1nc([C@@H]2CCCN2CCc2ccccc2)nc2c1CCC(=O)N2CCc1ccccc1 19696060 ZPQZZYQDWFHDDM-VWLOTQADSA-N 440.591 4.687 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCC1 22256512 VYXVNQMCJPFDNN-UHFFFAOYSA-N 447.944 4.532 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccsc2)c1 22423302 VOKQDBRBCXXHCN-UHFFFAOYSA-N 430.551 4.823 0 40 IJAB Cc1ccc([C@@H](OC[C@@H](O)Cn2cnc3cc(Cl)ccc3c2=O)c2ccccc2)cc1 24060678 CNMNRNJJUNJWQU-URXFXBBRSA-N 434.923 4.525 0 40 IJAB O=C(COc1ccc(-c2ccccc2)cc1Cl)Nc1ccc(CN2C(=O)CCC2=O)cc1 24756651 KWOWSFPOKCEKFP-UHFFFAOYSA-N 448.906 4.674 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(C)c(F)c4)cc3)n2)cc1 32578517 GJVLEUUBDBSFMG-UHFFFAOYSA-N 433.439 4.877 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N[C@H](c3ccccc3)C3CC3)CC2)c2ccccc12 32865707 QSWMBKPTUNMUIU-AREMUKBSSA-N 442.559 4.968 0 40 IJAB CC(C)(C)OC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)O)OC1(C)C 34609401 YESOFRKYZTYXBS-VQTJNVASSA-N 427.497 4.763 0 40 IJAB in-vitro CCN(CC)[C@H](CNC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 58133592 NWUYGTOUBYKNBN-XMSQKQJNSA-N 442.629 4.967 0 40 IJAB O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccccc1I 58160718 ZGNXXDXDCCDMCE-UHFFFAOYSA-N 442.300 4.609 0 40 IJAB CC(C)Oc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 59419356 ZMOVZKBBMMLIAO-UHFFFAOYSA-N 428.485 4.666 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(C)cc3)no2)CCN(Cc2cccc(O)c2)CC1 72393971 RSQJSZJSXLWIAP-UHFFFAOYSA-N 434.536 4.744 0 40 IJAB COCc1ccccc1CNc1nc2cccnc2nc1NCc1ccccc1COC 79099330 XOSVJCLGICDWNZ-UHFFFAOYSA-N 429.524 4.542 0 40 IJAB Cc1nc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(Cc2ccccc2)s1 95479495 XXKRVJCEWNELQZ-UHFFFAOYSA-N 426.969 4.820 0 40 IJAB CCCN(C(=O)c1ccc(SC(F)F)cc1)C1CCN(c2cc(C)nc(C)n2)CC1 97002011 OWGSHFKIGNGORT-UHFFFAOYSA-N 434.556 4.929 0 40 IJAB CCCNc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 97108775 OGNFHBFSDMVXNS-UHFFFAOYSA-N 433.508 4.787 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 220600698 OPSZWGLGVAQNSW-OXQOHEQNSA-N 434.577 4.545 0 40 IJAB CCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)c3cc(C(C)C)c(OC)cc3C)ccc21 223390740 DIPOHFFWPMLVBS-HNNXBMFYSA-N 448.610 4.563 0 40 IJAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccccc2F)CC1 224386318 RJFVSGSVMQDMFW-UHFFFAOYSA-N 430.936 4.848 0 40 IJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 224560836 VURUJZWICYMSQZ-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)c(C)c1 224647771 UWGHUPXWOBIYLN-UHFFFAOYSA-N 436.577 4.740 0 40 IJAB Cc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)ccc1NS(=O)(=O)c1ccccc1 224915277 OKTLMNKSIYZSQY-UHFFFAOYSA-N 435.549 4.648 0 40 IJAB FC(F)(F)c1cccc(N2CCN(C3CCN(Cc4nc5ccccc5o4)CC3)CC2)c1 240002223 PPICUGQKDDYHNZ-UHFFFAOYSA-N 444.501 4.633 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257221213 DNZVEIMWSGEMDX-JOCHJYFZSA-N 445.910 4.748 0 40 IJAB O=C1O[C@]2(CCN(C(=O)c3ccccc3-c3ccccc3)C2)CN1CCc1ccccc1 257222799 DUSMQYKVBLRUKD-MHZLTWQESA-N 426.516 4.633 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@@H]2CCCN(C(=O)C[C@@H]3C(=O)N(C)c4ccccc43)C2)n1 257239829 HQZBZJRULGHVPL-QPPBQGQZSA-N 439.559 4.913 0 40 IJAB COc1cccc2cc(CN3CCO[C@@H](c4ccc(Nc5nc(C)cc(C)n5)cn4)C3)oc12 257312784 UPLWPXBFNPTWRS-HSZRJFAPSA-N 445.523 4.560 0 40 IJAB Cc1cnc2c(C(=O)N3CCC[C@H](c4cc(Nc5cccc(F)c5)cc(C)n4)C3)cnn2c1 257315297 VASDDGAICLJENS-SFHVURJKSA-N 444.514 4.644 0 40 IJAB Cc1cccc(C2(C(=O)Nc3ccc(OCCN4CCCC[C@H]4C)cc3)CCOCC2)c1 260814449 IGBFVIHMSBEHNF-JOCHJYFZSA-N 436.596 4.935 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2cc(Cl)ccc2Cl)cc1 408547914 OMRFRGKBWZRDMP-UHFFFAOYSA-N 443.396 4.659 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccccc2Cl)cc1OC 408564651 ZSWWZXHZDNDPCS-UHFFFAOYSA-N 438.911 4.582 0 40 IJAB COCCCNC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl 408577210 XFPMHUYHGJTQGQ-UHFFFAOYSA-N 441.380 4.632 0 40 IJAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCc2ccccc2)o1 409004444 BDWRNQYRMHCMQY-GFCCVEGCSA-N 438.336 4.925 0 40 IJAB COc1ccccc1NC(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409148601 YUACQYLMQPEYRD-UHFFFAOYSA-N 444.472 4.750 0 40 IJAB CCOc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409245473 UGXWRBZIIFFYCK-UHFFFAOYSA-N 432.973 4.836 0 40 IJAB O=C(O)C[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1nc2ccc(F)cc2[nH]1 514288364 BDMHQUMARHCSEO-HOTGVXAUSA-N 449.448 4.876 0 40 IJAB biogenic,in-vitro COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 883196 XCDZEOUOEJHRFF-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)c1 902366 ZMARNLGJSBVVTJ-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1C 926513 RVELWWVKTYCFFR-UHFFFAOYSA-N 448.596 4.510 0 40 IJAB O=C(Nc1ccc(I)cc1)/C(Br)=C/c1ccccc1 955798 NYTNRHCUWYPDRW-UVTDQMKNSA-N 428.067 4.666 0 40 IJAB Cc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1 1363436 FVVKDABKQJCYKA-MRXNPFEDSA-N 426.314 4.827 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 1379298 PWUATYNDSKADHE-JOCHJYFZSA-N 440.952 4.799 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@@H](c2c(OCc3ccccc3)ccc3ccccc23)NC(=O)N1 1467300 MZMNWWVJFDSNNT-DEOSSOPVSA-N 430.504 4.998 0 40 IJAB CC(C)(C)c1ccc(C2=N/C(=C/c3cccc(I)c3)C(=O)O2)cc1 3113968 XKLRBJHADMKWDH-SFQUDFHCSA-N 431.273 4.933 0 40 IJAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccccc1OC(F)F 3288442 HWIRGQLYKLWNSI-UHFFFAOYSA-N 438.386 4.892 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N(C)c1ccccc1 3323965 QVTWZQATYPWRTM-INIZCTEOSA-N 433.508 4.668 0 40 IJAB Brc1ccccc1-c1nnc(COc2ncnc3sc4c(c23)CCCC4)o1 3410047 ZNNWCOGOURRDQO-UHFFFAOYSA-N 443.326 4.962 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1OCC 3435896 CQUXCWPQJDEAST-UHFFFAOYSA-N 434.739 4.701 0 40 IJAB O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1Cl 4195737 SMYSKMXYRSIGPB-KHGIDLIESA-N 430.287 4.748 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)C[C@H](C)CC3 8739917 SAKWQXRIFVXULW-CABCVRRESA-N 440.638 4.628 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 8824972 YCWFTNLUNRTSKX-UHFFFAOYSA-N 443.478 4.877 0 40 IJAB COc1ccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1 8959998 OQLAVVNTFQTIJY-UHFFFAOYSA-N 440.540 4.510 0 40 IJAB N/C=C(\CCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1ccccn1)c1ccccc1 8990207 ZQRFBUVFJPHCCH-OJHGWFAHSA-N 439.494 4.546 0 40 IJAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccccc2F)cc1 9124686 CMPNJKZDJBYOBY-VWLOTQADSA-N 443.478 4.718 0 40 IJAB Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 9174141 ALRMGOXYCNMSPX-UHFFFAOYSA-N 430.570 4.594 0 40 IJAB CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cc(C)ccc1C)S2 9197970 VDZSVGNDWJADFI-RBUKOAKNSA-N 427.961 4.509 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCCO3)n1-c1ccccc1 9207151 FHYVSGKZKDJIPG-UHFFFAOYSA-N 447.516 4.972 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(OC)c(OC)c1 9303066 NHQXHZSWPGYYAH-UHFFFAOYSA-N 447.944 4.523 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nnc1-c1cccnc1 9632982 ZCDLFNPSKHFWTH-XKGZKEIXSA-N 435.597 4.671 0 40 IJAB Cc1ccc(NC(=O)c2sc3nc(COC(=O)c4ccccc4)[nH]c(=O)c3c2C)c(C)c1 9790569 FHHUOEWNXKMHBQ-UHFFFAOYSA-N 447.516 4.519 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnnn2Cc2ccccc2)c2ccccc2)c1 9883583 ZEVLLVYJEZRTMF-QFIPXVFZSA-N 429.549 4.810 0 40 IJAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 9949298 OLZYPJCLSPJQSS-UHFFFAOYSA-N 432.505 4.824 0 40 IJAB CCc1ccc(NC(SCc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973940 TWSQEQGGCSBINJ-UHFFFAOYSA-N 443.956 4.510 0 40 IJAB Cn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1cccs1 10709474 CVGMAXBZGGXFMO-UHFFFAOYSA-N 431.543 4.537 0 40 IJAB Cc1cc(N2CCCC2)ccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 11571742 FNDZPKGDANUGIS-VWLOTQADSA-N 427.548 4.575 0 40 IJAB Cc1cc(-c2cncnc2C2CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)on1 12127675 OPQVBSMOECDGKH-UHFFFAOYSA-N 434.515 4.797 0 40 IJAB COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 12273719 LUAVTRBXZMSOJP-HFZDXXHNSA-N 446.503 4.963 0 40 IJAB C[C@H]1CCC[C@H](NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)[C@@H]1C 12565317 RWNYMRMYYVQYHZ-IXFSTUDKSA-N 449.526 4.776 0 40 IJAB Cc1nc(COc2ccccc2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1 12616185 YCUJUKUMCFKKSE-JXMROGBWSA-N 433.577 4.502 0 40 IJAB CCCCOc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 12624809 ZJPQOZYPGZAGCC-UHFFFAOYSA-N 430.810 4.728 0 40 IJAB CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2F)cc1 12869860 KJBLCYBCUAYFRA-FQEVSTJZSA-N 440.544 4.542 0 40 IJAB CCOc1ccc(-c2nc(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)cs2)cc1 12983875 PBMCCEMDIKSKSW-QFIPXVFZSA-N 439.562 4.554 0 40 IJAB COc1ccc2nc(N(Cc3ccccc3)C(=O)[C@@H]3CC(=O)N(C4CCCC4)C3)sc2c1 13040848 JELXZWFNYYGJKK-GOSISDBHSA-N 449.576 4.629 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1 13127182 TVHKAQHCZSRLDN-RBUKOAKNSA-N 449.898 4.932 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OCC 13147621 LMRWCXOGFHLIIM-BOPFTXTBSA-N 430.298 4.899 0 40 IJAB COc1cc2cc(CNc3ccc(-c4nc5ncccc5o4)cc3C)c(=O)[nH]c2cc1OC 13561305 GZWWSQDFDVNEDA-UHFFFAOYSA-N 442.475 4.669 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 13871277 SLKYDGAQPKOHJI-CQSZACIVSA-N 430.961 4.902 0 40 IJAB COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2sccc2C)C1 19238618 SVWNNNQRULKZAG-DVECYGJZSA-N 435.593 4.843 0 40 IJAB CCCN(Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)Cc1nnc(-c2ccco2)o1 19536610 KSKXPANDGRCXPQ-UHFFFAOYSA-N 447.520 4.707 0 40 IJAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 19947379 GEHDHIOHBBBVFP-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCCC2)cc1 20789111 RVTGUEURNPMIDI-CAPFRKAQSA-N 426.516 4.809 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23510867 MCJMAJOWWKXWQS-UHFFFAOYSA-N 440.996 4.577 0 40 IJAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)NC[C@H](c1ccccc1)N1CCCC1 23742276 UZSVDNHEWNJZLC-OAQYLSRUSA-N 425.479 4.506 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccco3)n2Cc2ccccc2)nc2cc(Cl)ccc12 23982994 NOZHHLUMPJHMSN-UHFFFAOYSA-N 449.923 4.769 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)on2)c(C(=O)OCC)c1C 27664261 HNSIAUAMHAFWNK-UHFFFAOYSA-N 442.493 4.626 0 40 IJAB COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1 28055957 ICJUCWFDTPWTPX-UHFFFAOYSA-N 449.878 4.729 0 40 IJAB Cc1cc(=O)n2nc(-c3ccccc3)cc2n1C[C@H](O)Cn1c2ccccc2c2ccccc21 28916482 ZLAVADDYAMQHHR-NRFANRHFSA-N 448.526 4.640 0 40 IJAB Cc1cc(C)n2nc(SCCCc3nc(-c4cccc(C(F)(F)F)c4)no3)nc2n1 32873913 DWGNEIJRSTYZSW-UHFFFAOYSA-N 434.447 4.535 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)/C=C/c4ccco4)c3)s2)cc1 39768428 WSDSPIIIABHBTF-VAWYXSNFSA-N 446.488 4.711 0 40 IJAB Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2C)o1 40073230 FVKGBALSRVRSLN-UHFFFAOYSA-N 439.928 4.923 0 40 IJAB CCN(c1ccsc1C(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccccc1 49004229 LBLALUCOAAAHTB-UHFFFAOYSA-N 434.970 4.547 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CSc1ccc(C(F)(F)F)cn1 69565180 YBEGMABDGOBVRT-UHFFFAOYSA-N 434.487 4.654 0 40 IJAB C[C@@H]1c2cccn2CCN1C(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21 72277418 XHSWIKUZRUXHGA-QGZVFWFLSA-N 434.927 4.674 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@]2(CO3)Nc3cc(Cl)ccc3-n3cccc32)o1 72327353 UISWKEMSRQTRGJ-XMMPIXPASA-N 437.927 4.748 0 40 IJAB Cc1n[nH]c(S(=O)(=O)Nc2ccccc2)c1C(=O)Nc1ccc(Oc2ccccc2)cc1 72329895 FEKIFJMQWGQKGS-UHFFFAOYSA-N 448.504 4.564 0 40 IJAB COc1ccccc1[C@@H]1C[C@H]1C(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1 78729638 FRBXVHPTVVPPBX-BJKOFHAPSA-N 444.531 4.513 0 40 IJAB O=S(=O)(N[C@H](c1ccc(F)cc1)[C@H]1CCCO1)c1ccc(Cl)cc1C(F)(F)F 95953835 MJEZNMIOCCMIBI-NVXWUHKLSA-N 437.842 4.697 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccccc3C)OC2=O)cc(Br)c1OCC 97987589 LMRWCXOGFHLIIM-GZTJUZNOSA-N 430.298 4.899 0 40 IJAB CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(C)C)cc1)C(C(=O)OC)=C(C)N2 100951114 JTORNGPWERPYQQ-SFHVURJKSA-N 427.570 4.790 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 107996414 UGJTZSRWCJFLSP-MGPUTAFESA-N 448.947 4.786 0 40 IJAB COc1ccc(CCCNC(=O)COc2ccc3ccccc3c2Br)cc1 218905008 HHFGJJINNWWRNP-UHFFFAOYSA-N 428.326 4.739 0 40 IJAB O=C(NCc1nc(-c2ccccc2)no1)c1ccc(OCCSc2ccccc2)cc1 219265985 IFCJQJHSABQYPQ-UHFFFAOYSA-N 431.517 4.838 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)ccc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222503469 UYRFFPIDZHBLTM-KRWDZBQOSA-N 433.332 4.624 0 40 IJAB C[C@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 223781177 SODBLSMCQZCTLW-HNNXBMFYSA-N 425.916 4.695 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccccc2C(C)C)[C@H](C)C(=O)NC2CCCC2)c1 223807097 GJNMBDLNNTXJHW-OAQYLSRUSA-N 436.596 4.973 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1 223830900 XZJDNWSLOCOUSX-SFHVURJKSA-N 445.003 4.960 0 40 IJAB CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCOC)c2C)cc1 224333486 PPGUSLSNTJBWOY-RPWUZVMVSA-N 434.609 4.886 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 224581873 BTZRAKINUBRDHG-NRFANRHFSA-N 430.976 4.607 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224669251 LCQFFMBFMJNKSQ-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1 224848807 VKMQVPWSIZOSSA-MRXNPFEDSA-N 436.980 4.656 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 224962306 WSNOPUXUUOGRJP-VWLOTQADSA-N 438.612 4.776 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C(C)C 225690649 QXZQCFNRACIFNU-BJKOFHAPSA-N 447.608 4.774 0 40 IJAB Fc1cc(Br)ccc1NC(=S)NCc1nc(-c2cccc(Cl)c2)no1 225833343 QLGODUAIELCXID-UHFFFAOYSA-N 441.713 4.778 0 40 IJAB C[C@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCC[C@@H](C)C2)n1)c1ccccc1 225958077 CLWJJFRNUDZXRE-MOPGFXCFSA-N 438.645 4.751 0 40 IJAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4ccc5ccccc5n4)C3)o2)cc1 257243977 IJJXNHBSUWCBPV-HXUWFJFHSA-N 427.504 4.842 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cnc3ccccc3c2)C1)C1(c2ccccc2F)CCCC1 257266541 MDLBFPMIIXCMDP-NRFANRHFSA-N 432.539 4.903 0 40 IJAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn2-c2ccccc2)c1 408697060 GTKQZFFFURIOLY-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB CCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 408919182 UMWZHGHUHWFPCL-CPNJWEJPSA-N 425.506 4.926 0 40 IJAB Cc1ccc(C(=O)OCC(=O)C(C)(C)C)cc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409181786 DWFJJYMVDTXTTI-UHFFFAOYSA-N 448.302 4.874 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 409336405 SBZSBRKZVQDWNF-UHFFFAOYSA-N 440.590 4.935 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccc(Cl)c2)CC1 585166178 LXETYPLIRJKMHJ-UHFFFAOYSA-N 433.983 4.973 0 40 IJAB CCOc1ccc(CN2CCC(Cc3ccccc3-c3cccnc3)(C(=O)NC)CC2)cc1 585166181 NAJCDNIGZVQDBV-UHFFFAOYSA-N 443.591 4.718 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2ccc(F)cc2)cc1 638527 OXCSEIIQUSXEIV-UHFFFAOYSA-N 440.540 4.581 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1 703963 CKTZUVUTFNQSAY-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 883496 YOHYEUKOAATYCA-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc2ccccc12 976925 XBLJIXFERQZSTE-UHFFFAOYSA-N 437.956 4.965 0 40 IJAB CCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)c(C)c1 1342517 CIGGIJBFZLZHSK-UHFFFAOYSA-N 443.598 4.804 0 40 IJAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 1374165 HUROXXGZXFAKLE-HSZRJFAPSA-N 434.588 4.834 0 40 IJAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc(C(=O)OC)c1C 2236293 UEFDOFAICXXQID-SOFGYWHQSA-N 442.320 4.979 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)NCc1ccccc1 3236735 KIYBRMGHMKOZJR-UHFFFAOYSA-N 439.544 4.824 0 40 IJAB O=C(COc1ccc(-c2nc3ccccc3s2)cc1)N1CCN(c2ccc(F)cc2)CC1 3237236 CCVVAMUXRWIUKI-UHFFFAOYSA-N 447.535 4.830 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 3267504 PBOUBWLPIMYSMR-MRXNPFEDSA-N 428.444 4.881 0 40 IJAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(F)cc1F 3287046 XHZKIHIKHFHUST-UHFFFAOYSA-N 433.414 4.613 0 40 IJAB CCCC(=O)N[C@@](Nc1ccc(Cl)cc1C(F)(F)F)(C(=O)OCC)C(F)(F)F 3663237 WJBRWKBDYGQBHX-AWEZNQCLSA-N 434.764 4.509 0 40 IJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@H](n4cnc5c(=S)nc[nH]c54)C(=O)[C@]3(C)CC[C@@H]21 4994489 FWLPCAYFJYCDIM-YTEZWJELSA-N 434.565 4.774 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 8619813 JTLQEIXUUVGRNH-UHFFFAOYSA-N 448.592 4.764 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2ccc(-c3nc(C)cs3)cc2)c1 8755920 RFPNGKXBZMFZBC-OAQYLSRUSA-N 438.549 4.878 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3C)ccc2Oc2ccccc21 8961157 JZEKHFMCJFNDDO-UHFFFAOYSA-N 438.505 4.577 0 40 IJAB COc1ccccc1Oc1cnc(N)nc1-c1ccc(OCc2ccc(F)cc2)cc1O 9291804 CGYKTUGPPZQFTA-UHFFFAOYSA-N 433.439 4.950 0 40 IJAB biogenic COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccc(OC)c2)cc1 9361272 LIUJHIKSAVSUFP-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB CCCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)c1 9408945 PJXBAKDZVSGSIS-UQBPGWFLSA-N 447.535 4.685 0 40 IJAB COc1ccc(CCn2c(C)cc(C(=O)COc3ccc(-c4nnco4)cc3)c2C)cc1 9603443 OJUZHAQFPYQYSG-UHFFFAOYSA-N 431.492 4.668 0 40 IJAB CCCCCn1c(SCc2nc3ccsc3c(=O)[nH]2)nc2cc(Cl)ccc2c1=O 9666395 AZVFAOJJHUBKEB-UHFFFAOYSA-N 446.985 4.830 0 40 IJAB CC(=O)NCCc1ccc(-c2csc(NC(=O)COc3ccccc3C(C)C)n2)s1 9670421 HVTXIRQGZCGJJP-UHFFFAOYSA-N 443.594 4.691 0 40 IJAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(oc3ccccc32)c1=O 9752237 MWICMZMWTRMRRH-UHFFFAOYSA-N 443.912 4.555 0 40 IJAB COc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3ccccc3F)c2=O)c1 9959547 IXQHCLQOVRZFEO-UHFFFAOYSA-N 432.476 4.563 0 40 IJAB COc1ccc(N(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 10025944 VGCDQIXFPOOODR-UHFFFAOYSA-N 429.925 4.947 0 40 IJAB Oc1c(Cl)cc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1Cl 12113833 ZUCCXXIKBXESEM-UHFFFAOYSA-N 429.263 4.750 0 40 IJAB CCOc1c(Br)cc(Cl)cc1NC(=O)CCc1ccc2c(c1)OCCO2 12774181 DKRBUAWRPVHAAK-UHFFFAOYSA-N 440.721 4.844 0 40 IJAB CCc1sc2nc(SCc3noc(C)n3)n(Cc3ccc(C)cc3)c(=O)c2c1C 12918777 ZVSDLHGHRZHVJO-UHFFFAOYSA-N 426.567 4.669 0 40 IJAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14121518 ZAVOHDUIIVIUOP-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cccc3ccccc23)cs1 15554658 SRKIZAIXAFIERD-UHFFFAOYSA-N 446.488 4.630 0 40 IJAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1cccc(Cl)c1 15882238 DMHRPOMLTZOEAZ-UHFFFAOYSA-N 428.945 4.588 0 40 IJAB O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 16047997 VUCTYASSRRAEJA-UHFFFAOYSA-N 434.542 4.890 0 40 IJAB O=C(c1cc2ccccc2cc1O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 18079025 HGTRXGXQHCKRHE-UHFFFAOYSA-N 435.833 4.575 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cc(C5CC5)on4)CC3)noc2n1 19522078 FMOVILYSELDFSG-UHFFFAOYSA-N 434.418 4.689 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)ncc1C(=O)Nc1ccccc1 19765995 XKYFPFQPXBJRLR-NRFANRHFSA-N 425.536 4.898 0 40 IJAB CC(=O)Nc1sc2c(c1[C@@H](c1cccc(Br)c1)N1CCOCC1)CCCC2 19938417 JKWXMEJBWJGHHW-HXUWFJFHSA-N 449.414 4.769 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1 20327018 IDIKVLNYUUPFBD-GOSISDBHSA-N 432.586 4.555 0 40 IJAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1cc(Cl)c(Cl)cc1Cl 22040355 BFOJRMIRBTYYSA-QPJJXVBHSA-N 438.786 4.916 0 40 IJAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)OCc2c(C)noc2C)c1 23476155 WPGOTKHNTYRAET-UHFFFAOYSA-N 433.464 4.518 0 40 IJAB CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C 24651099 RAHJQNUZFQIQNA-CCEZHUSRSA-N 448.542 4.827 0 40 IJAB Cc1cc(=O)oc(C)c1C(=O)OCC(=O)Nc1c(Cl)c(Cl)cc(Cl)c1Cl 26009513 CSVWFEIANFLWFP-UHFFFAOYSA-N 439.078 4.666 0 40 IJAB COc1ccc2c(C)c(CCC(=O)N3CCC(c4nc5ccccc5o4)CC3)c(=O)oc2c1 27091618 KQRSTCIPODEZJU-UHFFFAOYSA-N 446.503 4.590 0 40 IJAB CC1=C[C@@H](CNC(=O)c2ccco2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 30880438 DMPZLFHEOLYPTH-ONTIZHBOSA-N 426.532 4.710 0 40 IJAB biogenic,in-vitro Cc1nc(NC(=O)COc2ccccc2Cl)sc1-c1nc(-c2ccc(F)cc2)no1 31816731 JIMUQEXHRUWLBC-UHFFFAOYSA-N 444.875 4.979 0 40 IJAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 32127773 FZEMWPHXSRJACE-CSKARUKUSA-N 446.378 4.950 0 40 IJAB COc1ccc2c(c1OC)[C@@H](Cc1ccccc1)N1CCc3cc4c(cc3[C@H]1C2)OCO4 36387176 SKWMDAJIQZJZKL-FGZHOGPDSA-N 429.516 4.872 0 40 IJAB biogenic COc1ccc([C@H]2CCCN2CC(=O)N2CC[C@@H](C)Sc3ccccc32)cc1OC 36393756 YAJBWTDBXLOXGX-IEBWSBKVSA-N 426.582 4.758 0 40 IJAB COc1ccc(-c2cc(NC(=O)COc3ccc(Cl)cc3)n(-c3ccccn3)n2)cc1 41157163 PKMKCHFPJAZJLT-UHFFFAOYSA-N 434.883 4.614 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(Cc3ccccc3Cl)C1)CC(C)(C)O2 44855471 VAOLLWUNFIZNCR-GCJKJVERSA-N 442.987 4.979 0 40 IJAB CCCCOc1cccc(CNC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)c1 59118309 ZENKZGQVKWNBQV-UHFFFAOYSA-N 432.446 4.703 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691628 QMQIQBOGXYYATH-JQEXUFJUSA-N 430.629 4.685 0 40 IJAB biogenic C=Cn1cc(CN2CCC[C@](Cc3cc(-c4ccccc4C)no3)(C(=O)OCC)C2)c(C)n1 72394049 AVXPEZQSHCMTPJ-AREMUKBSSA-N 448.567 4.643 0 40 IJAB O=C(CCC1CCCC1)N1CCC[C@@H](c2nn(CCOc3ccccc3)c3nccnc23)C1 72395904 XNRTTWQPNMMDKD-OAQYLSRUSA-N 447.583 4.582 0 40 IJAB COc1ccc(C(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccc3nccnc3c2)cc1 89438715 YIVAGHIFOYCCMA-VWLOTQADSA-N 438.487 4.639 0 40 IJAB COCCN(C)c1nc(C2CCN(Cc3cccs3)CC2)cc2c1ncn2C(C)C 96100024 QJCHPSXZGNEYDP-UHFFFAOYSA-N 427.618 4.536 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)C[C@@H]2C=CCC2)CC1 100205709 BAJLVTSNJWBFPU-NJYVYQBISA-N 440.632 4.828 0 40 IJAB CC(C)CCn1ccc2c(NC(=O)CC[C@H]3NC(=O)c4ccccc4N=C3O)cccc21 101414057 ZIJFMAWJUTWYTB-OAQYLSRUSA-N 432.524 4.806 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220724452 JTGPGIJVGHCUGE-KRWDZBQOSA-N 441.018 4.944 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl 222771622 JJXVATKDYIFJDL-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1 223045107 SVDLIDKMEHUMRT-RTWAWAEBSA-N 426.973 4.535 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C 223137984 NBDFUICOXZPDHY-RBUKOAKNSA-N 442.575 4.834 0 40 IJAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 223262982 UDGBTSORLGULBA-YADHBBJMSA-N 438.622 4.668 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1 223997315 FBYOIFVTEOFGLM-UHFFFAOYSA-N 438.574 4.802 0 40 IJAB CCN(Cc1ccc(C(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224456654 AIYVWZGMDHKXHW-UHFFFAOYSA-N 440.609 4.826 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 224594269 BPPCZAVABVINOG-QHCPKHFHSA-N 426.626 4.808 0 40 IJAB CN(c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1)S(=O)(=O)c1ccccc1 224976146 AQJFVEWWRQNLRF-UHFFFAOYSA-N 449.576 4.754 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225456776 ZVRMVJOREATQMJ-SJORKVTESA-N 435.395 4.910 0 40 IJAB Cc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCCCC4)cc3)CCOCC2)cc1 225569313 AOLHZUUVCRZVHS-UHFFFAOYSA-N 436.596 4.937 0 40 IJAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCC(Oc2cccc3cccnc23)CC1 225706745 LDANEFJPXMANFH-UHFFFAOYSA-N 437.348 4.774 0 40 IJAB COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225909716 JVKDMEDEHACUAK-HNNXBMFYSA-N 437.367 4.539 0 40 IJAB Cc1ccccc1-c1cccc(CC2(C(=O)N(C)C)CCN(C(=O)c3ccncc3)CC2)c1 257245978 IRYJYLUWOKPAEU-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB O=C1O[C@@]2(CCN(Cc3ccccc3OCc3ccccn3)C2)CN1c1ccc(Cl)cc1 257253593 JZMWBBKPNOKIJX-RUZDIDTESA-N 449.938 4.915 0 40 IJAB COc1cccc(CN2CC[C@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)c1OC 257305175 SOSKRYTWKCSMSB-INIZCTEOSA-N 433.430 4.762 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cn3c(C)cccc3n2)o1 257322513 WGGSFTSSSCNFCE-OAQYLSRUSA-N 430.508 4.598 0 40 IJAB CCOc1cc([C@H]2NC[C@H](C(=O)O)S2)ccc1OCc1ccc(Cl)c(Cl)c1 408978893 OGJROQFILAMWCK-MSOLQXFVSA-N 428.337 4.759 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409088389 JBRGGSYMGMPXEV-KXUVPBGPSA-N 425.384 4.563 0 40 IJAB CN(C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccccc1 409140619 GXKRQJZQONJLII-UHFFFAOYSA-N 428.473 4.765 0 40 IJAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 409360954 OEWMPRIADOBIHY-UHFFFAOYSA-N 434.537 4.740 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)c(C)c1 409380933 KDFPLYAPZHEKRT-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=C(CNC(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1)Nc1cc(Cl)ccc1Cl 539848049 PXSGIIKJGDDYBI-UHFFFAOYSA-N 430.213 4.862 0 40 IJAB CCN1CCCCN(C(=O)c2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643551036 QIXPIGMGRKUSRU-VWNXMTODSA-N 438.543 4.914 0 40 IJAB COc1ccc2[nH]c(C(=O)N3[C@@H](Cc4ccccc4)[C@@H]4C[C@@]5(C)[C@H](CCC[C@@H]35)N4C)cc2c1 2037845911 HLTYSXVLXRZHCT-SVNGMSFNSA-N 443.591 4.875 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)cc1C 796362 CMKWCNIATHCGHX-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(N)c3)n2-c2ccccc2)cc1 930541 NEYQHWZSNILSNK-UHFFFAOYSA-N 445.548 4.564 0 40 IJAB O=C1S/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)C(=O)N1Cc1ccccc1 1090144 NZDBMZHTPUSBAA-DQRAZIAOSA-N 426.497 4.840 0 40 IJAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2ccc(C)cc2C)cc1OC 1138755 ACQOBEIAPVVRKD-UYRXBGFRSA-N 436.533 4.792 0 40 IJAB Cc1ccc2cc(CN(Cc3ccccc3)C(=O)c3ccccc3C(=O)O)c(=O)[nH]c2c1C 1223821 XADSZPJBSYHBTE-UHFFFAOYSA-N 440.499 4.686 0 40 IJAB CC(=O)c1cccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)c1 2383797 MJMAXMXBJDXZAR-UHFFFAOYSA-N 428.492 4.848 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1C[C@H]1CCCO1 2405550 KJQNSHVGRNBSCR-BEFAXECRSA-N 430.287 4.824 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)N3CCCC[C@@H]3C)n2CC(C)C)cc1 3263397 PMNQHFFWBGXQFS-SFHVURJKSA-N 430.618 4.569 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NCCC3=CCCCC3)c3ccccc3C2=O)cc1 3279614 VJOOLZPGJGQTKU-MOHJPFBDSA-N 444.531 4.871 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)N(C3=N[C@H](C)CS3)c3ccc(Cl)cc3)CC2=O)cc1 3354855 DZOYJXXCGRVJOY-WBVHZDCISA-N 441.984 4.780 0 40 IJAB CCCCC1CCC(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)C[S@@](=O)C3)CC1 4105941 NIFBFQNDMDQAJZ-QPVVHSRNSA-N 429.586 4.578 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1 8613844 AGZRBECVZPHAMX-UHFFFAOYSA-N 445.903 4.990 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)OCC(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 8781806 WHOFGVNHDJHISZ-NFBKMPQASA-N 427.928 4.846 0 40 IJAB COc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c(F)c1F 8832230 FHWMYVTVPPHQCZ-UHFFFAOYSA-N 448.351 4.685 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)c1 8903838 FXXJEARPECYZCK-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N(C)C4CCCCC4)ccc3c2=O)cc1 8990283 QTYNEKYSDCWSCB-UHFFFAOYSA-N 435.520 4.947 0 40 IJAB biogenic Cc1nn(Cc2ccccc2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 9207906 TYVXBQSIUAZVLC-JPYJTQIMSA-N 436.943 4.639 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(F)c(F)c1 9250421 WOEGDKCZHWEHHN-UHFFFAOYSA-N 442.487 4.903 0 40 IJAB O=c1c2ccccc2n2c(-c3cc(Br)cs3)nnc2n1Cc1ccccc1 9252082 OTWJSTYXSCLZFK-UHFFFAOYSA-N 437.322 4.584 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)c1 9365001 CZUJMRVGWSMQNH-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1ccc(OC(C)C)cc1 9429714 VCRZRWRXJAEZJL-HXUWFJFHSA-N 448.500 4.795 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NC[C@@H](c4ccco4)N4CCCC4)cc3)o2)cc1 9460371 MALUEAUBIREQTB-QFIPXVFZSA-N 442.519 4.872 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC[C@@H]5CCCC[C@@H]54)c(=O)c23)s1 9537284 ZEMQJXGEXVGUJT-RDJZCZTQSA-N 427.595 4.676 0 40 IJAB CSc1nc2n(n1)[C@@H](c1ccccc1F)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 9608487 AKVVUAKWQBHJOH-KRWDZBQOSA-N 429.908 4.720 0 40 IJAB COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 9671056 QGKGXPVEQNOFSS-INIZCTEOSA-N 447.520 4.583 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1 9738876 YJUGUSLONYQNLL-UHFFFAOYSA-N 426.563 4.759 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccccc1F 10233068 HSQVILZYKNUADN-NRFANRHFSA-N 442.918 4.781 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl)S(C)(=O)=O 10338882 COAFRQZHKJPLRF-NSHDSACASA-N 435.760 4.748 0 40 IJAB O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccc(Cl)cc1 12237562 HUTCDQUJDBTZMA-UHFFFAOYSA-N 426.867 4.759 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1 12683810 ZINQGZMYPGSHSF-HSZRJFAPSA-N 433.552 4.819 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(Cl)c1Cl 12746472 MKIRRQKVSBOYIS-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 12872556 SWFGHLLEXAOKKD-UHFFFAOYSA-N 441.915 4.716 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cs1 12975761 DXKZOJLESQFFRI-OAQYLSRUSA-N 435.549 4.936 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 13670960 UDFAXTYYZHAOFR-IBGZPJMESA-N 442.625 4.958 0 40 IJAB COc1ccc(-c2c(C)c3ccc4c(c3oc2=O)CN(Cc2ccncc2)CO4)cc1OC 13692718 RPMSLFOQJBJOLK-UHFFFAOYSA-N 444.487 4.533 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc2ccccc2o1 15018976 JBUTVIICJUTXGN-UHFFFAOYSA-N 443.326 4.722 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 17097591 XKIFPHALHYRNNX-UHFFFAOYSA-N 431.536 4.792 0 40 IJAB COC(=O)c1c(CSc2nc3ccccc3c(=O)n2C(C)C)nc2ccccc2c1C 17667957 KJAPSCCVGGMTHN-UHFFFAOYSA-N 433.533 4.913 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2ccccc2)C1 19528909 FWQXKDNEVYIAHZ-SANMLTNESA-N 432.589 4.555 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cc(C)ccc2C)cc1 19931472 AFHBHBYWCVYBOQ-UHFFFAOYSA-N 428.598 4.598 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)c(Cl)c1 20041737 WAFQUTISYMDGAX-UHFFFAOYSA-N 440.721 4.914 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2C)cc1 20104572 NPKRYPPYKWERIT-QHCPKHFHSA-N 434.561 4.912 0 40 IJAB CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)cc1 20610314 LTOHJNJCMDGBIO-UHFFFAOYSA-N 430.508 4.960 0 40 IJAB CCOc1ccc(-c2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)cc1OC 20673029 GSWPCXFWRFTGDT-UHFFFAOYSA-N 444.578 4.597 0 40 IJAB CCCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256136 UVTLYFLTLBNZGC-NRFANRHFSA-N 448.567 4.709 0 40 IJAB COc1ccc([C@H](CNC(=O)Cc2ccc(OC)c(OC)c2)c2c[nH]c3ccccc23)cc1 23573183 OSVJPMFVZPAVGR-QFIPXVFZSA-N 444.531 4.685 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 23883044 AKJAZCXHGBYWRA-UHFFFAOYSA-N 425.532 4.715 0 40 IJAB CSc1cccc(NC(=O)[C@H]2CC(=O)Nc3c(C)c(-c4ccc(Cl)cc4)nn32)c1 32074546 DNEABVONPUNGLD-QGZVFWFLSA-N 426.929 4.756 0 40 IJAB CCOc1cc(C(=O)Nc2ccccc2I)cc(Cl)c1OCC 33861125 KHDOZKMQFGJVFJ-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB Cc1ccc(NC(=O)c2cccc3ccccc23)c(OCc2cc(=O)n3oc(C)cc3n2)c1 35378681 UZEIGRNUJDPSRT-UHFFFAOYSA-N 439.471 4.889 0 40 IJAB O=C(NC1(c2ccc(Br)cc2)CCOCC1)c1cnc(Cl)c(Cl)c1 40155111 OILJZVDPHZCXMY-UHFFFAOYSA-N 430.129 4.587 0 40 IJAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(-c2cn3c(n2)CCCC3)cc1 40156295 GSQPAPCKDJBENX-UHFFFAOYSA-N 436.943 4.689 0 40 IJAB COc1ccc(CN(C)C(=O)COc2ccc(C(C)C)cc2Br)cc1OC 44946935 AREPUDPUKNZCFQ-UHFFFAOYSA-N 436.346 4.627 0 40 IJAB COc1ccc(OC)c(NC(=O)COc2ccccc2-c2nc(-c3ccccc3C)no2)c1 46012031 ONXOBGAPODOUMB-UHFFFAOYSA-N 445.475 4.747 0 40 IJAB OCCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=S)Nc1ccccc1 71195303 UODCQKKJVPEXDD-UHFFFAOYSA-N 428.561 4.731 0 40 IJAB CN(Cc1cccc(NC(=O)c2cccc(Nc3cnn(C)c3)c2)c1)C(=O)OC(C)(C)C 78995518 WNZUGXAGMVBXSQ-UHFFFAOYSA-N 435.528 4.783 0 40 IJAB CC(=O)N(c1nc(CN2C[C@@H](C)Oc3cc(C)c(Br)cc32)cs1)C1CC1 79051245 HOUNTSMLTYRVOM-GFCCVEGCSA-N 436.375 4.517 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102675694 PSCGFZKDBAPWLN-GWADEZIPSA-N 445.563 4.529 0 40 IJAB COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(O)=C32)c(OC)c1 102736150 HEFZQNHGJHJKDW-YEJXKQKISA-N 436.443 4.855 0 40 IJAB CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 103716528 OZJCDTBROUKRFW-AWEZNQCLSA-N 435.749 4.965 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(C)c1 223257294 NYQGRWAZWJGSMZ-QZTJIDSGSA-N 445.401 4.632 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223345126 IXYLSGHQDUGLKA-AREMUKBSSA-N 444.531 4.602 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCCOCC)c1ccccc1 223415612 DHWFDUHANJMFQU-QHCPKHFHSA-N 430.976 4.753 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 223887362 ASJHQHFKHBLNNR-CQSZACIVSA-N 425.331 4.619 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 223977145 BKCUFVNZMKCHTI-INIZCTEOSA-N 449.378 4.848 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224042636 ZTQIZXPSSSZXSM-KRWDZBQOSA-N 430.976 4.613 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 224103223 PHPUJGXBXLYWQB-NRFANRHFSA-N 438.637 4.829 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)c(C)c1 224414546 SKNDWCNFLQOVHS-HXUWFJFHSA-N 436.577 4.615 0 40 IJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 224576754 IKPNEXKPXLOTJP-QHCPKHFHSA-N 438.549 4.846 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1Cl 225003160 CNBUJZHMASCCBQ-IBGZPJMESA-N 426.988 4.791 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 225689108 YVUYINQADFBBMI-LJQANCHMSA-N 428.548 4.517 0 40 IJAB Fc1ccc(CCCNC(=S)Nc2nc(Cl)cc(N3Cc4ccccc4C3)n2)cc1 225970001 IPBMJBXAEAVELK-UHFFFAOYSA-N 441.963 4.709 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(c2cccc(Nc3nc(C)cs3)n2)CC1 257241334 HXROEHIQNPQYJH-UHFFFAOYSA-N 436.581 4.938 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1Cc1ccccc1 260916267 IDXYYLMCMHTTHY-IEZKXTBUSA-N 446.620 4.700 0 40 IJAB CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 408602092 AIMLOAMITOOEDO-SFHVURJKSA-N 438.380 4.915 0 40 IJAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)C(=O)c1ccc(Cl)cc1 408662253 XNXMZEOZOKUXMH-DGCLKSJQSA-N 440.710 4.814 0 40 IJAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 409028256 KLLXUVMBSIHYFR-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 409057484 PDQDHFHNUAEUGH-ZQFKLAOWSA-N 429.903 4.919 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)N3CCCC3)c12 409133814 SFYWJRGMOXLRKW-NDENLUEZSA-N 439.581 4.518 0 40 IJAB Cc1cc(Br)cc2c1CN(C(=O)Nc1ccc3c(c1)CCCC(=O)N3)CC2 538201452 MNZYOZFTRRKEDJ-UHFFFAOYSA-N 428.330 4.623 0 40 IJAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)CCc2ccc(C(F)(F)F)cn2)cc1 585091759 JNWXUPAUOOWHNW-UHFFFAOYSA-N 442.437 4.960 0 40 IJAB CCN1CCCCCN(C(=O)CC2CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583567 WRCCXBSPLOPURM-DEOSSOPVSA-N 448.607 4.951 0 40 IJAB Cc1ccccc1CC1CN(C(=O)CCCCCC(=O)N2CC(Cc3ccccc3C)C2)C1 674738041 XMJBGXKQMNWICM-UHFFFAOYSA-N 446.635 4.956 0 40 IJAB O=C(N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F)N1CC[C@]2(C1)C(=O)Nc1ccccc12 681796751 CQEJSEDXRXSGCT-XKDCRVNJSA-N 443.469 4.647 0 40 IJAB O=C1NCCCc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2cccnc2)CC1 2037978107 BHQLEAYGRWGKTH-HHHXNRCGSA-N 440.591 4.793 0 40 IJAB COc1ccc(CNC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 646573 XWEKZVWROWMZDN-UHFFFAOYSA-N 439.484 4.641 0 40 IJAB Brc1ccc(C2=Nc3ncnn3[C@@H](c3ccc(Br)cc3)C2)cc1 759226 VRBAFKMVMCRHMZ-MRXNPFEDSA-N 432.119 4.917 0 40 IJAB CCOC(=O)c1sc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C)nc1C 875675 STTLBMZPSUKNRJ-UHFFFAOYSA-N 429.567 4.832 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)OC(C)C)n2-c2cccc(Cl)c2)cc1 976973 JTPSRYRQBFPQEX-UHFFFAOYSA-N 430.961 4.885 0 40 IJAB COc1ccc(OC)c([C@@H](O)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)c1 2383216 DOFHKWMKGXFOFC-JHOBJCJYSA-N 433.485 4.714 0 40 IJAB COc1cccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1 3250687 AYOAUIOJGPWVHQ-UHFFFAOYSA-N 441.512 4.851 0 40 IJAB aggregator O=C(CNC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc(F)c(F)c1F 3417565 CDTAJKFPGSRTFL-UHFFFAOYSA-N 441.434 4.749 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)sc2c1 3592160 CKPQTVGIXCSXEE-UHFFFAOYSA-N 449.985 4.685 0 40 IJAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2)CC1 4676787 JZHSBKKDQDXYPK-LFIBNONCSA-N 425.532 4.609 0 40 IJAB Cc1cccc(NC(=S)N(CCCN(C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 6442326 SQOBTRPYTURJAD-UHFFFAOYSA-N 436.625 4.604 0 40 IJAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCC2)cc1 8599533 OWOYMUIZUPVFDZ-HSZRJFAPSA-N 449.551 4.892 0 40 IJAB COc1cc2ccccc2cc1C(=O)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 8601658 ZPDVMJLMLLRGOC-UHFFFAOYSA-N 439.487 4.699 0 40 IJAB O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8685586 NETNWPQYEFZBEX-UHFFFAOYSA-N 428.341 4.812 0 40 IJAB aggregator Cc1cc(C)c(S(=O)(=O)Nc2ccc(C)cc2-c2nc3ccccc3[nH]c2=O)c(C)c1 8710328 FGJYGUXZBDZBJD-UHFFFAOYSA-N 433.533 4.625 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1 8945574 QDMVIUULJRWARQ-INIZCTEOSA-N 436.606 4.744 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)COc3ccccc3C(=O)NCc3ccccc3)c2C)no1 8965673 DJFSXGCKRYJDIH-UHFFFAOYSA-N 443.503 4.582 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1nc2ccccc2s1 9147020 DTTNWGHERVAOLY-UHFFFAOYSA-N 444.545 4.670 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2c(NC(=O)C(C)(C)C)sc(C)c2C)c1C 9336771 ZMXIOBZORDYMBJ-CQSZACIVSA-N 446.569 4.925 0 40 IJAB COc1cc2c(cc1OC)CN(CC(=O)N1c3ccccc3Sc3ccccc31)CC2 9449274 FBLDJVLUABMOQE-UHFFFAOYSA-N 432.545 4.891 0 40 IJAB CSCC[C@@H](NC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C)c1nc2ccccc2[nH]1 9467815 LWLGGWQRHIPYFS-HXUWFJFHSA-N 448.596 4.990 0 40 IJAB Cc1nnc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1-c1ccccc1 9545656 USRZVHAQZUDHFO-UHFFFAOYSA-N 430.533 4.886 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2cc3ccccc3cc2OC)c(C(=O)OCC)c1C 9731321 HJZJFOGJFMBYSS-UHFFFAOYSA-N 441.505 4.824 0 40 IJAB CCN(CCCNc1nc2ccccc2c2nc(-c3cccnc3)nn12)c1cccc(C)c1 9831080 QHTFIPSALOVMPO-UHFFFAOYSA-N 437.551 4.976 0 40 IJAB COc1cccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)c1 10085035 WTIXKPBKUJBRMY-KRWDZBQOSA-N 445.544 4.822 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 10166154 NKRYQQRIHDYXGK-UHFFFAOYSA-N 444.475 4.797 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCSc3ccccc3)c2C)cc1 10369658 BIUUGNSDBDFNSJ-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB O=C(Cc1c(F)cccc1Cl)OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 11028398 AJVZYQDQWHUZAW-QGZVFWFLSA-N 446.887 4.597 0 40 IJAB CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)cc1 11228108 WPRCLWRTDCLONW-UHFFFAOYSA-N 431.916 4.890 0 40 IJAB COc1ccc(-c2cc3ncn(CC(=O)N[C@@H](c4ccccc4)C(C)C)c(=O)c3s2)cc1 11294752 HAAGBCPMSUMHAU-HSZRJFAPSA-N 447.560 4.647 0 40 IJAB COc1ccccc1-c1cc(C(=O)N2CCCCC[C@@H]2c2cc(C(F)(F)F)nn2C)no1 12133833 VSCRVBBHMRLZDA-MRXNPFEDSA-N 448.445 4.860 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)[C@H](C)c4ccccc4)C3)cc2n1 12257543 WWMZVRIFIVOROT-WBVHZDCISA-N 430.474 4.820 0 40 IJAB COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(OC)c1 13145326 RFDQMVVVNGJJCP-UHFFFAOYSA-N 431.444 4.860 0 40 IJAB CC(=O)c1c(-c2ccccc2)[nH]c2n[n+]3c(-c4ccccc4)cc(-c4ccccc4)nc3n12 13304146 SMOBTBRRANUDQT-UHFFFAOYSA-O 430.491 5.000 0 40 IJAB CCCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nnc(-c2ccccc2C)s1 13563254 GCJBBFTUMZDXFJ-UHFFFAOYSA-N 441.553 4.986 0 40 IJAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 14190440 XVUMRSKAIZVKIG-UHFFFAOYSA-N 428.941 4.832 0 40 IJAB Cc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1 16594316 SQVVXIYGUXZQMV-UHFFFAOYSA-N 430.533 4.620 0 40 IJAB C[C@@H](OC(=O)[C@@H](C)Sc1ccccc1)C(=O)Nc1ccc(Br)cc1F 16931034 SKPFGARUFCSHDX-VXGBXAGGSA-N 426.307 4.639 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nc2-c2ccc(C)cc2)cc1 17885843 MHQXPCQFAPROIU-KDURUIRLSA-N 448.592 4.550 0 40 IJAB Cc1nn(C(C)C)c(C)c1CN1CC[C@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)C1 19761752 LGUXFZCFSXMHDW-FQEVSTJZSA-N 433.600 4.757 0 40 IJAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1 20481429 CHBBHFCIRQKXGU-UHFFFAOYSA-N 428.941 4.554 0 40 IJAB COc1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)c2ccccn2)cc1OC 20722657 DVIFVIOAGMOYAJ-UHFFFAOYSA-N 448.544 4.764 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 20802602 IZPGHANTJVZKPQ-RTWAWAEBSA-N 439.943 4.851 0 40 IJAB CCOc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 22274447 NALUEQNYQBCUAA-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1 22666419 GPEJTUKXSLLYDO-UHFFFAOYSA-N 426.563 4.704 0 40 IJAB Cc1cc(C(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c(C)n1Cc1cccs1 22799780 UMUXSRWKSQNHQX-UXBLZVDNSA-N 433.621 4.728 0 40 IJAB COc1ccc(Cl)cc1C(=O)N(C[C@@H]1CCCO1)c1nc2c(OC)cccc2s1 23108283 MWLBPKNIRGEVRN-AWEZNQCLSA-N 432.929 4.793 0 40 IJAB CCOc1cc(CNCCN(C)C)cc(Br)c1OCc1ccccc1Cl 23471956 LHFMUYDDVVCKDN-UHFFFAOYSA-N 441.797 4.731 0 40 IJAB COc1ccc(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1OCc1ccccn1 24750015 PFDJYLJFJYXIHT-RUZDIDTESA-N 448.519 4.568 0 40 IJAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4ccccc4n3C3CCCCC3)nc2c1 24758366 YZZITMWZKZBULE-UHFFFAOYSA-N 448.548 4.857 0 40 IJAB O=C(c1cccs1)N1CCC[C@H](C(=O)N2CCc3sccc3[C@H]2c2ccccc2)C1 25904842 JBBMDXJJWOIJAG-PGRDOPGGSA-N 436.602 4.836 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1C(=O)N1CCC(C)CC1 26118218 PYCSSTYFDKFGCL-UHFFFAOYSA-N 439.002 4.735 0 40 IJAB CCCc1noc([C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1 27809665 GKPJLOMRNBJBND-GFCCVEGCSA-N 430.917 4.880 0 40 IJAB COc1cccc(-c2noc(CS[C@H](C)C(=O)Nc3ccc(OC)c(Cl)c3)n2)c1 32779088 LPRXAHPRHHCFIX-GFCCVEGCSA-N 433.917 4.668 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2csc(-c3ccc(F)cc3)n2)sc(C(C)=O)c1C 32832940 NSRBCQFGPIWOIC-UHFFFAOYSA-N 446.525 4.880 0 40 IJAB Cc1ccc2[nH]c(=O)c(-c3nc4ccc(C)cn4c3NCc3ccc4c(c3)OCO4)cc2c1 35312113 WMONOCDFIDXGPW-UHFFFAOYSA-N 438.487 4.800 0 40 IJAB COc1ccccc1NC(=O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1 36365571 OZUUWEUYQYOCHW-UHFFFAOYSA-N 439.393 4.665 0 40 IJAB Cc1nc2ccccc2nc1COC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 39547068 FYDGOASUBKORFA-GOSISDBHSA-N 447.438 4.503 0 40 IJAB CCOC(=O)c1c(NC(=O)C2CCN(Cc3ccccc3F)CC2)sc2c1CCCC2 39748711 RZRXRAJFJCAQHH-UHFFFAOYSA-N 444.572 4.793 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3ccco3)s2)cc1 39754694 WYNBDVMUZPZLQQ-OUKQBFOZSA-N 446.488 4.711 0 40 IJAB COC(=O)c1c(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)sc2c1CCCC2 39756192 GDPQFHLHZNNVPI-UHFFFAOYSA-N 426.582 4.573 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)o1 39761566 KEOCWULEQANEPD-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(F)cc12 43732595 SWFYXSGFPPOEFB-LQNXUBFPSA-N 440.927 4.916 0 40 IJAB CC[C@H](NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C12CC3CC(CC(C3)C1)C2 43774396 PQDKVVIRQOEGLX-CARYKQCGSA-N 430.511 4.509 0 40 IJAB COc1ccc(NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2-c2cccnc2)cc1Cl 49003601 JFARVALGTQYKHV-UHFFFAOYSA-N 433.899 4.860 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc(F)cc1F 57487537 WABHJEQMBFCGBG-UHFFFAOYSA-N 447.463 4.595 0 40 IJAB O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc2nsnc2c1 59294567 NVACGUHDQCJTJJ-UHFFFAOYSA-N 431.502 4.626 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 59435641 OUXPLJSVJZSMGU-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB COc1ccc(C(=O)C2CCN(Cc3ccc(OC)c(OC)c3Br)CC2)cc1 59808929 RJQBURKKBLXUQS-UHFFFAOYSA-N 448.357 4.570 0 40 IJAB Cc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@H]1CCCO1 67292197 PXEMZADITNRMBH-JUZPYSENSA-N 441.325 4.645 0 40 IJAB Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)NCc4cc(F)cc(F)c4)C3)nn2)cc1C 72328343 AEQZOEUHEVCVEE-FQEVSTJZSA-N 436.506 4.571 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 72345220 OHCQUVFMIHCBTN-CVDCTZTESA-N 436.571 4.825 0 40 IJAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1)c1cccc(O)c1 95946747 INWQOABRXHGLPO-MCQIBVHSSA-N 446.459 4.558 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl 220356320 CQJXXZHNINMKDC-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(C)cc1 220724095 HAWLXMIFZNBAQS-WOJBJXKFSA-N 437.005 4.769 0 40 IJAB CC[C@@H](C(=O)Nc1cccc(Cl)c1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220731686 DPLMTXCNNKFKOU-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 222766378 CXVKSYVILQKYIZ-HNNXBMFYSA-N 437.367 4.659 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 222810905 GCJDCCJKCDIDSC-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223060179 UHPYPYJAQDSLHM-RTBURBONSA-N 430.976 4.668 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 223118962 UOKNPPJVWGQGAX-ROUUACIJSA-N 448.966 4.970 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 223467273 BOHNHDRIFGHOBE-OAQYLSRUSA-N 430.614 4.831 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 223727602 MENZPKJQHHXBBJ-CQSZACIVSA-N 425.381 4.639 0 40 IJAB CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)c2ccccc2O1 223987196 JFYIBXNSJHTJRP-GOSISDBHSA-N 436.961 4.524 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224208583 SXJGHLKUIUAZGW-SFHVURJKSA-N 433.017 4.930 0 40 IJAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1ccccc1OC 224578973 HYMGEPPVVNQYSU-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB Cc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2)cc1N1CCCC1=O 225304075 VQOLMDCTQOZFEE-UHFFFAOYSA-N 434.030 4.995 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 225481351 ABFYRPAKRHLHCZ-RDPSFJRHSA-N 432.564 4.941 0 40 IJAB CN(c1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccccc1 225981065 AMTWSELPSWSXHO-UHFFFAOYSA-N 448.466 4.712 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257254695 KEGWIFVRXSKGTG-JOCHJYFZSA-N 434.927 4.941 0 40 IJAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)c2ccccc2n3CC)ccc1C 408621565 LOFNPFXFGNEGDJ-UHFFFAOYSA-N 435.549 4.673 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 409073800 TVQPUKFWVGKBRM-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN[C@H](c2cccc(Cl)c2)C1 513995800 ASGWFBLKVNHECO-IBGZPJMESA-N 430.335 4.754 0 40 IJAB COc1ccc([C@@H](C)NC(=O)Cc2noc([C@@H](C)c3ccccc3C(F)(F)F)n2)cc1 683607529 PDZJJJUNTLTBHU-UONOGXRCSA-N 433.430 4.669 0 40 IJAB CC(=O)N1CC2=Nc3cccc4[nH]cc(c34)[C@H](c3cccc(Oc4ncccn4)c3)C2=C1O 1547205957 CPVULLSOPVCSOT-NRFANRHFSA-N 437.459 4.600 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccc5ccncc45)C3)CCCC2)cc1 1848355668 BWDMFJQPDDVYCK-OAQYLSRUSA-N 444.575 4.773 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(C(=O)CCN4CCCC[C@@H]4C)CC3)n2)s1 2037834660 AKKCDYOBZVJHLR-KRWDZBQOSA-N 427.618 4.561 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccc(F)cc2)cc1 638533 NPHAIUXCAZWIER-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C3CCCC3)cc12 926935 KGMHJZQUJJWZQX-UHFFFAOYSA-N 448.596 4.510 0 40 IJAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3N2)cc1 998842 VWQPDIKQUFJNAA-AZUAARDMSA-N 428.458 4.824 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1)c1ccc(F)c(F)c1 1366493 LNVKPXSWVAHCTL-UHFFFAOYSA-N 425.460 4.640 0 40 IJAB CCOC(=O)[C@@](NC(=O)Nc1ccccc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 2317218 GZMWBDGSXZAWQK-KRWDZBQOSA-N 449.351 4.761 0 40 IJAB COc1ccc([C@@H](O)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1 2376518 YMOBXJJLYXBYPI-YUDQIZAISA-N 433.485 4.714 0 40 IJAB O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccc(C(F)(F)F)cc1 2909784 JMGQCUNCSODBHK-UHFFFAOYSA-N 429.423 4.783 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(Cl)c1-c1ccccc1 3299508 QSMITSNAHYEEJS-UHFFFAOYSA-N 448.953 4.609 0 40 IJAB CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cc(Cl)ccc1Cl 3654202 KVHRHOZCBLWLTK-UHFFFAOYSA-N 446.333 4.539 0 40 IJAB Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N(C2CCCCC2)C2CCCCC2)CC1 4895389 VXYISOUNMAKNRN-UHFFFAOYSA-N 437.632 4.871 0 40 IJAB O=C1Oc2ccccc2C(=O)c2ccccc2C(=O)Oc2ccccc2C(=O)c2ccccc21 4974498 UAKUYEJSUILOMO-UHFFFAOYSA-N 448.430 4.900 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1 8754229 ZJPVFFYUDNLREG-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 8781809 WHOFGVNHDJHISZ-REWPJTCUSA-N 427.928 4.846 0 40 IJAB COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 8782974 YUKWYFAHLXHGQM-UHFFFAOYSA-N 433.504 4.999 0 40 IJAB biogenic,in-vitro O=C(/C=C/c1cc(Br)ccc1OC(F)F)Oc1ccc(-c2nnco2)cc1 8825340 DLLGGRDRLINPOY-FPYGCLRLSA-N 437.196 4.719 0 40 IJAB CN(C(=O)Cn1c(C[S@](=O)c2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 8855345 VMGBNMKSOZCBMK-SSEXGKCCSA-N 437.952 4.661 0 40 IJAB CCCCn1nnnc1CSc1nnc(-c2cccnc2)n1-c1ccccc1C(C)C 8861204 DHGGHCOBIPVNLO-UHFFFAOYSA-N 434.573 4.532 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2cccs2)c1 8985244 RBKRCDRJKIRGJE-UHFFFAOYSA-N 444.578 4.543 0 40 IJAB COc1ccc(CCNC(=O)c2sc3nc(-c4cccc(OC)c4)ccc3c2N)cc1 9086485 BDBYLUZAVFCZAH-UHFFFAOYSA-N 433.533 4.535 0 40 IJAB COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3ccc(F)cc3)c2N1 9435660 WCPXDXZNZDZBFN-IEBWSBKVSA-N 448.420 4.621 0 40 IJAB C[C@@H](Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)C(=O)NC[C@@H]1CCCO1 9467290 FNHGIHZGBWBQSX-QAPCUYQASA-N 429.973 4.514 0 40 IJAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 9501388 KLVAUANCDUCRAT-ZFBAEGHFSA-N 432.564 4.701 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)cc12 9530882 OICGRUFPUJMVRO-UHFFFAOYSA-N 437.496 4.578 0 40 IJAB COc1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 9858028 KHPQYLFMBOZNFU-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB CC1=C(C(=O)OCCCc2ccccc2)[C@@H](c2ccc(F)c(Br)c2)CC(=O)N1 9860963 KMZYDIIQKSOBIZ-QGZVFWFLSA-N 446.316 4.642 0 40 IJAB Cc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)c(C)n1C1CC1 9909173 GSKYJAYYYYXXEY-UHFFFAOYSA-N 430.961 4.776 0 40 IJAB CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nnc1-c1cccs1 9952123 VCXIWOHSHQOSAH-CYBMUJFWSA-N 443.623 4.948 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2OC)cc1 10060287 KTFRDXULSCNXTI-XZOQPEGZSA-N 440.503 4.677 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1 10187654 SYXGWWWLCKIVFC-UHFFFAOYSA-N 439.443 4.588 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br 10684112 FZGIPCLGRVMXSG-GFCCVEGCSA-N 439.737 4.648 0 40 IJAB CS(=O)(=O)c1ccc2nc(N(Cc3ccccc3)C(=O)c3cccc(F)c3)sc2c1 10834708 WUPPPBNGHJALTI-UHFFFAOYSA-N 440.521 4.686 0 40 IJAB CCOc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(OC)c(OC)c2)c(O)c1 11866374 NIKQHCVXNHRGMP-UHFFFAOYSA-N 435.402 4.533 0 40 IJAB biogenic O=C(CCCc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 12389047 RQLVKNKXOZRJKM-UHFFFAOYSA-N 444.362 4.782 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(Cl)nc1 12390430 PZDMFRIZQNOCRS-UHFFFAOYSA-N 445.972 4.957 0 40 IJAB C[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccncc5)n4C4CC4)nc(N)c23)C1 12533004 PLMYPWPOLNSTLS-LBPRGKRZSA-N 449.609 4.679 0 40 IJAB CCc1cccc(NC(=O)[C@H]2CS[C@]3(c4ccc(Br)cc4)CCC(=O)N23)c1 12754267 VOMOFFSQEURLIP-NQIIRXRSSA-N 445.382 4.541 0 40 IJAB Cc1ccc(-c2cc3nc(S[C@H]4CCOC4=O)n(Cc4ccccc4)c(=O)c3s2)cc1 12807357 LOBVWMJFPMXSHH-IBGZPJMESA-N 448.569 4.889 0 40 IJAB COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3cccs3)c2N1 12847708 DABBBHFHQJBZRB-DOTOQJQBSA-N 436.459 4.544 0 40 IJAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1Cl 13116985 NMWWOIHXFSVMBL-UHFFFAOYSA-N 430.129 4.905 0 40 IJAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CCC3 13134993 LIDFICUKUKRHDE-AWEZNQCLSA-N 427.595 4.722 0 40 IJAB CCOC(=O)c1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(=O)n2c1oc1ccccc12 13495560 BEFQMCOJSVVJQD-UHFFFAOYSA-N 432.476 4.772 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(OC)cc4)n12)CCCC3 13499882 NBENAWKNZPHBCE-UHFFFAOYSA-N 438.578 4.764 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)c1 14122052 QBHRDTXRAWLGTA-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB COc1cc2c(cc1OC)CN(Cn1nc(-c3cccs3)n(C3CC3)c1=S)CC2 14181807 GKABOZFDRFSMHL-UHFFFAOYSA-N 428.583 4.510 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 14649527 BRHCGMXMCQKNBN-UHFFFAOYSA-N 434.330 4.941 0 40 IJAB Cc1cccc(C(=O)N[C@H](OC[C@@H]2CCCN3CCCC[C@@H]23)C(Cl)(Cl)Cl)c1 16041359 CLNSIKDNQYFEGP-JENIJYKNSA-N 433.807 4.702 0 40 IJAB biogenic O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2cccc3ccccc23)cs1 16047969 ISJPSAMEAJFFFY-UHFFFAOYSA-N 440.521 4.905 0 40 IJAB C[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)Nc2ccccc2)C1 17102444 SKHQUMWPLOVAFG-XIRDDKMYSA-N 438.549 4.731 0 40 IJAB Cc1ncc(-c2ccncc2)c(CN(Cc2ccccc2)C(=O)c2cc(F)cc(F)c2)n1 19287004 HJYPHQAMFTVWOP-UHFFFAOYSA-N 430.458 4.968 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)[C@H]4CCC[C@@H](OC)C4)CC3)noc2n1 19522037 ZTCZYWKHMAUKJV-GOEBONIOSA-N 439.478 4.715 0 40 IJAB COc1ccccc1CN(Cc1cccs1)C(=O)C[C@@H]1Sc2ccccc2NC1=O 30476792 ZAJZLYVTUYDIBE-NRFANRHFSA-N 438.574 4.789 0 40 IJAB C[C@H](Sc1nc(-c2ccco2)nc2ccccc12)C(=O)c1ccc2c(c1)NC(=O)CO2 32868675 OAQYYYZXRHJJKA-ZDUSSCGKSA-N 431.473 4.584 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3C)C2)c(C)c1 34836384 BTELNYJYDNYGNI-SFHVURJKSA-N 434.989 4.613 0 40 IJAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c(Cl)c2)CC1 35060503 AVXPVJSSQSNAKP-UHFFFAOYSA-N 440.758 4.958 0 40 IJAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(-n4ccnc4C)cc3)c12 36616084 REECZVDXBWUVGM-UHFFFAOYSA-N 428.521 4.752 0 40 IJAB COc1ccc(Br)c(C(=O)N[C@@H](C)Cc2ccc(Br)cc2)c1 58970745 FYFBWFWYNUNOMO-NSHDSACASA-N 427.136 4.581 0 40 IJAB COc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1F 67290004 ZIOUSRXATHHFBC-UHFFFAOYSA-N 436.512 4.892 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)cc1C(=O)O 72275406 OSSRJGGYHAADGR-UHFFFAOYSA-N 430.913 4.760 0 40 IJAB Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccccc34)CC2)c1 72328376 DNTADUBJQJJFLV-UHFFFAOYSA-N 428.580 4.804 0 40 IJAB c1ccc(CN2CCC(Nc3ncc(-c4cnccn4)c(-c4cccs4)n3)CC2)cc1 72340280 ZWLLKPGTVYTLIM-UHFFFAOYSA-N 428.565 4.739 0 40 IJAB Cc1cnn([C@@H]2CCN(Cc3ccccc3)C2)c1NC(=O)[C@H]1C[C@H]1c1cccc(F)c1F 89702553 KAYDJACMHYIYFE-GIVPXCGWSA-N 436.506 4.659 0 40 IJAB CCOc1ccc(OCC(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 95394253 GMJHVSIADXDWBG-UHFFFAOYSA-N 437.367 4.552 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1 101094523 XMIDVZYCXSUATH-UHFFFAOYSA-N 442.537 4.737 0 40 IJAB CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(Cl)cc12 107176735 CPAFIJLYVCPFFV-CGYQNGNCSA-N 440.927 4.916 0 40 IJAB CC(C)c1ccc(CCCNC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)cc1 219158575 XGZWOKOYFACYJV-UHFFFAOYSA-N 448.588 4.735 0 40 IJAB C[C@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222978804 RHEWGQASPZBTJY-KRWDZBQOSA-N 449.016 4.642 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1C1CCCCC1 223264177 KOPDWSQQYCYKRW-DHIUTWEWSA-N 425.646 4.539 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1 223285158 SKKGUELZRUDJIY-IBGZPJMESA-N 439.408 4.780 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(C(C)C)cc1)[C@H](C)C(=O)NC1CCCC1 223782456 QGURFKQQNAPULW-OAQYLSRUSA-N 436.596 4.973 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 224314433 PWNNPMJRAGFRKT-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB CN(Cc1ccc(C(=O)NC2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224433167 XVRZHXQWBPKLOB-UHFFFAOYSA-N 434.989 4.613 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(C)cc1 224456431 KNERJWOAQLNFEP-UHFFFAOYSA-N 426.513 4.597 0 40 IJAB Cc1cccc(C)c1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224653332 KIGBXUBVFCPOMI-UHFFFAOYSA-N 436.577 4.740 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 224820014 ILLJHHWYSPGUBV-IBGZPJMESA-N 442.600 4.925 0 40 IJAB O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 225660552 VVWVRWHGUWIQFM-NRFANRHFSA-N 428.467 4.964 0 40 IJAB CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2c(F)cccc2C(=O)O)cc1 257258403 KTSLBNBFCDQROI-UHFFFAOYSA-N 437.467 4.530 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCN(C(C)=O)[C@@H](c2ccccc2OC)C1 257339362 ZBJLXIUMOOZBPO-RUZDIDTESA-N 430.548 4.776 0 40 IJAB O=C(N1CCC[C@H](Cc2ccc3ncccc3c2)C1)C1(c2cccc(F)c2)CCOCC1 257342696 ZPTMMKTXGRLRFO-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(C)C)cc1 408595083 KIQOBAUUCMVLHQ-UHFFFAOYSA-N 438.334 4.850 0 40 IJAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1O[C@@H](C)CC 408903407 SYQCKTJYCPAKHE-QXGSTRBFSA-N 428.941 4.686 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)cc(Cl)c1OCC(=O)Nc1ccccc1 409231563 LFABUNOIQJGHOL-UHFFFAOYSA-N 432.973 4.918 0 40 IJAB COc1cccc(NC(=O)CNC(=O)c2sc3c(OC)c(Cl)ccc3c2Cl)c1 409376664 CJDKNQZXNMAXSJ-UHFFFAOYSA-N 439.320 4.594 0 40 IJAB O=C(Nc1ccccc1)Nc1cccc2c1CCN(C(=O)c1cc3ccccc3c(O)n1)C2 518319089 CDPVBVUOWFABJR-UHFFFAOYSA-N 438.487 4.783 0 40 IJAB CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCCN2CCCO[C@H](C)C2)c(C(C)C)c1 1189136921 JQOIOWRMEAOIAK-HXUWFJFHSA-N 438.678 4.836 0 40 IJAB O=C(NCc1ccc(C2CCC2)cc1)NC[C@](O)(c1ccc(Cl)cc1)C(F)(F)F 1686107610 QDKSWPNQQWRMSM-FQEVSTJZSA-N 426.866 4.857 0 40 IJAB O=C1CC2(CCN(Cc3ccccc3N3CCCCC3)CC2)[C@@H](c2cccc(F)c2)CN1 2037845390 BNTNOLPURRRUTG-XMMPIXPASA-N 435.587 4.702 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2nc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc1 2249114 GDJMEQNHJLIVHC-UHFFFAOYSA-N 441.516 4.568 0 40 IJAB O=c1c(S(=O)(=O)c2ccc(F)cc2)cn(Cc2cccc(Cl)c2)c2ccc(F)cc12 2692022 UUFBTOVCUOAYBM-UHFFFAOYSA-N 445.874 4.814 0 40 IJAB COc1cccc(-c2nc(S)c3c(n2)Oc2ccc(Br)cc2C3)c1OC 2692358 PKXKOFDUBHUVLU-UHFFFAOYSA-N 431.311 4.909 0 40 IJAB CCc1cccc(CC)c1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 3265231 DUSBSRFRTKJQSW-UHFFFAOYSA-N 444.582 4.718 0 40 IJAB CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1cnccn1 3355799 DQUGKCCMKRENMB-NRFANRHFSA-N 444.564 4.844 0 40 IJAB C[C@H](Sc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F)C(N)=O 3497086 QBXRWAVIRXLZCM-JTQLQIEISA-N 426.851 4.572 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cc3c(s2)CCCC3)c1C 6581934 FOVULTQAHUCVMG-LJQANCHMSA-N 426.582 4.504 0 40 IJAB COc1ccc(NC(=O)[C@H](NCCCn2nc(C)cc2C)c2ccccc2)cc1Cl 6785335 FJINXWIOLONMIC-JOCHJYFZSA-N 426.948 4.522 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455736 MRUUWSYWSAJZEA-HZPDHXFCSA-N 433.501 4.869 0 40 IJAB COc1cc2c(c3oc(=O)c(CCC(=O)NCCc4ccccc4)c(C)c13)CCC(C)(C)O2 8764620 QQDFKLDLRGFVDP-UHFFFAOYSA-N 449.547 4.505 0 40 IJAB biogenic CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1)S2 9239423 DPCHIFVHGDZRMS-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3)N(C(=O)c3ccccc3OC)c3ncnn32)cc1 9288995 PPLBGACHIJKNBQ-DHIUTWEWSA-N 440.503 4.677 0 40 IJAB Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c1 9293500 OOAADACSUPZIMW-VXKWHMMOSA-N 431.858 4.678 0 40 IJAB CC(C)c1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9451640 JVXKOACRONVWMP-HSZRJFAPSA-N 443.609 4.528 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9487541 WNNOSLCFRKLNFS-QFIPXVFZSA-N 430.460 4.855 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1 9526214 KMRGBIPYZOEYIF-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB CC(=O)Nc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)cc1 9547297 RFAHWTGVIVHTFV-UHFFFAOYSA-N 442.471 4.744 0 40 IJAB biogenic COc1ccc(OC)c(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(C)cc2)c1 9599373 NPSUCERDAUVQFM-UHFFFAOYSA-N 437.565 4.856 0 40 IJAB Clc1ccccc1-n1c(SCc2nc(-c3ccsc3)no2)nnc1N1CCCC1 9606656 MVPSSULZDYKGKQ-UHFFFAOYSA-N 444.973 4.925 0 40 IJAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 9664742 YTKWHLKOLBEWOW-UHFFFAOYSA-N 438.867 4.886 0 40 IJAB CC(=O)N[C@H](CC(=O)Nc1c(-c2ccc(F)cc2)nc2cc(C)ccn12)c1ccc(C)cc1 10126602 MXDADWCRPQNLMJ-JOCHJYFZSA-N 444.510 4.963 0 40 IJAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCS[C@@H]1c1ccccc1F 10214843 MMVAJFIBAVPSIN-XMMPIXPASA-N 436.508 4.731 0 40 IJAB Cc1ccc(OCC(=O)Nc2c(C(=O)c3ccc4c(c3)OCCO4)oc3ccccc23)cc1 10233244 BGJMSOSGCYISCG-UHFFFAOYSA-N 443.455 4.761 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)N3CCCc4ccccc43)cc2)S(C)(=O)=O)c1 10688706 NFQIHLNELQMZPH-UHFFFAOYSA-N 434.561 4.554 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1Cl 11118967 HWJRKVRTNQBQOB-UHFFFAOYSA-N 426.925 4.717 0 40 IJAB COC(=O)Oc1ccc2c(OC(=O)OC)c(-c3ccc(Br)cc3)c(=O)oc2c1 11865196 WFDCMUJOKXFILE-UHFFFAOYSA-N 449.209 4.513 0 40 IJAB biogenic O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)c1ccc2c(c1)OCCO2 12638391 FUEOWQRNHGHWAX-UHFFFAOYSA-N 444.439 4.823 0 40 IJAB C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 12800588 PVRWEHFAJJZJMX-ZFGQVMFLSA-N 438.568 4.648 0 40 IJAB CCOc1ccc(CCNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1OCC 12852755 VZXBYKWAFOJGOW-UHFFFAOYSA-N 445.610 4.557 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O[C@H](C)C(=O)c1ccc2c(c1)CCC2 12885275 IKYZTLUROZOPDS-CQSZACIVSA-N 426.875 4.890 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)n2C(C)C)cc1 13130390 VSIKNTNOGZBHCB-MRXNPFEDSA-N 438.553 4.857 0 40 IJAB O=C([C@@H](Sc1nnc(Nc2cccc(Cl)c2)s1)c1ccccc1)N1CCOCC1 13163484 QYOLHNBTHUYWBJ-KRWDZBQOSA-N 446.985 4.627 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCc4cc(C=O)ccc4OC)n12)CCCC3 13499933 KYIKWIVHGIAJRQ-UHFFFAOYSA-N 438.578 4.894 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)c1 13668777 IEDHGTZARBGJEO-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)c1 13870584 HIUJZCQUBNUPQG-OAHLLOKOSA-N 430.961 4.956 0 40 IJAB COc1cccc(-n2c3c(c(S[C@H](N)c4cccc5ccccc45)nc2=O)CCC3)c1 15840576 BETKPTQOYPZXCV-QHCPKHFHSA-N 429.545 4.633 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C 16840922 YNYYCIRHPUUKBP-UHFFFAOYSA-N 438.940 4.621 0 40 IJAB COc1ccc(-c2csc(NC(=O)[C@]34CCC(=O)N3c3ccccc3S4)n2)cc1F 17579990 PTEGGPLKHPXEGX-OAQYLSRUSA-N 441.509 4.525 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)cc1 19209424 QFQBFFLJICSGML-HSALFYBXSA-N 444.570 4.961 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)NCCn1ncc(-c2ccncc2)c1-c1ccc(F)cc1 19376014 MYTCUUFZSWSBRS-UHFFFAOYSA-N 439.494 4.591 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19448693 CURQNQONOSSYAI-CUBQBAPOSA-N 445.607 4.615 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3ccc(OC)c(OC)c3)cc2n1 19522340 DTRVUUVHFQWUKO-QGZVFWFLSA-N 434.462 4.665 0 40 IJAB Cc1ccc(CC(=O)N2CC[C@@H](c3ncc(C(=O)Nc4ccc(Cl)cc4)c(C)n3)C2)cc1 19766993 RCQPNXKCFBELMQ-LJQANCHMSA-N 448.954 4.558 0 40 IJAB C[C@@H](C(=O)Nc1c(F)cccc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20568081 PDRLALVHRCHSLZ-HNNXBMFYSA-N 446.475 4.550 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(Cl)c2)n2c1nc1ccccc12 20675753 XSDHGWQQPZWKMZ-SFTDATJTSA-N 439.943 4.995 0 40 IJAB Cc1cc(C)c2c(=O)cc(CSc3nc4sc5c(c4c(=O)n3C)CCCC5)[nH]c2c1 21098867 XRORXDHFQQYMMT-UHFFFAOYSA-N 437.590 4.624 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1C 22368973 UKZMXNPRTZTMTG-LJQANCHMSA-N 440.540 4.515 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](CC(C)C)c1ccccc1 22514193 HKGWVBNYOGZQLL-DEOSSOPVSA-N 442.625 4.933 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 22539869 SAPVSRKMEHQEJW-MOPGFXCFSA-N 449.016 4.543 0 40 IJAB O=C(COc1ccc(Cl)cc1)NC[C@H](c1cccs1)N1CCc2ccccc2C1 22907726 CCYWPDDAZZUVPY-OAQYLSRUSA-N 426.969 4.696 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3ccc(I)cc3)cc(C3CC3)nc21 23124716 SDIIDRUYEWPATD-UHFFFAOYSA-N 446.292 4.747 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCCn3c(=O)oc4ccccc43)n2CC)cc1 26045452 PJAXFEQNGAZMQA-UHFFFAOYSA-N 437.569 4.511 0 40 IJAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1 28208668 SCKBYTHEDPMMMX-FQEVSTJZSA-N 448.588 4.638 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)[C@H]2CCc3ccccc32)cc1 29483765 JDBGSVKWDGTJBV-QHCPKHFHSA-N 429.520 4.505 0 40 IJAB Cc1nc2c(cc1C(=O)Oc1ccc(NC(=O)c3ccccc3Cl)cc1)c(C)nn2C 29778336 RDFSPNIMQJSAME-UHFFFAOYSA-N 434.883 4.710 0 40 IJAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(Br)ccc1OC 32127460 MHROYWILIAOCRC-UHFFFAOYSA-N 445.269 4.564 0 40 IJAB CC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)C(C(=O)OC(C)C)=C(C)N1 35193706 DQITXIPNFHKRQV-UHFFFAOYSA-N 425.447 4.843 0 40 IJAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC 39752489 WWCNCAZKAOSLFY-UHFFFAOYSA-N 445.003 4.708 0 40 IJAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)cc(=O)n2o1 41089729 QJQSAOKEVJOVMZ-UHFFFAOYSA-N 442.447 4.810 0 40 IJAB CCN(CCC(=O)Nc1c(Cl)cccc1Cl)CC(=O)Nc1c(F)cccc1F 48308591 HFIQFLTZKZLGFO-UHFFFAOYSA-N 430.282 4.561 0 40 IJAB Cc1ccccc1-c1noc(-c2cccn(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)n1 49002593 GCHKJJPNUDMATF-UHFFFAOYSA-N 428.492 4.636 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1C 59176272 SKCPQTYTGIFALG-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)Nc3nnc(C4CCCC4)s3)s2)cc1OC 72405473 HTMAYEFZTMXANZ-UHFFFAOYSA-N 430.555 4.897 0 40 IJAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2c2cc3ccccc3[nH]2)c1 78797167 ZJHKLKCKMNFEEI-HSZRJFAPSA-N 439.581 4.564 0 40 IJAB COc1cc(OC)c([C@H]2SC(C)=Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1OC 95475784 ONKNYEDOFQMTNP-BFUOFWGJSA-N 447.557 4.631 0 40 IJAB CCOC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2Br)ccc1Cl 216336915 XNPIERQONQPLES-UHFFFAOYSA-N 447.112 4.950 0 40 IJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 219389485 VPERHAZFIKBKFW-RTBURBONSA-N 426.003 4.882 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccccc2)cc1 222755713 OMBIKUJHIXKUSP-UHFFFAOYSA-N 444.556 4.660 0 40 IJAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223506841 AWHZHBVQFYMELZ-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)o2)cc1Cl 223633933 BMQDWNNYNZBQRQ-NHCUHLMSSA-N 427.957 4.658 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223657161 IKBAHLSRRLYBIM-OAQYLSRUSA-N 430.976 4.613 0 40 IJAB CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1)c1ccc(C)cc1 224043827 ZGFOQFKADLSQCL-QHCPKHFHSA-N 438.549 4.686 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c(C)c1 224160636 CVAHSCIALHCPOC-GOSISDBHSA-N 440.540 4.759 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@@H](C)C(=O)NCC(C)C)c1 224165090 CWVDVUKCMWSBAZ-NRFANRHFSA-N 432.564 4.717 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 224276424 WHRVLBXDWSAGSA-MRXNPFEDSA-N 437.367 4.562 0 40 IJAB Cc1ccc([C@@H](NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c2ccccc2)c(C)c1 224394020 PKKLEQCCTKIJLN-VWLOTQADSA-N 448.588 4.753 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1ccccc1OC 224580528 HGFOJVMPUGUUGG-UHFFFAOYSA-N 446.547 4.635 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1COc1ccc(OC)cc1 224600307 YJCHKNFNDPJLPZ-UHFFFAOYSA-N 437.492 4.942 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C 224621584 WNOMEXAXDZGUTI-XMMPIXPASA-N 438.612 4.879 0 40 IJAB Cc1cccc(CN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224819598 DMTAIKWIFPZHBY-SANMLTNESA-N 446.566 4.841 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225235110 TVRJJQUVTVPNIP-OALUTQOASA-N 442.575 4.834 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 225639233 VYRPLKLRGQDHNC-PGRDOPGGSA-N 430.976 4.749 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)c1 225677220 PFWURODERKPCJJ-HXUWFJFHSA-N 444.616 4.865 0 40 IJAB Cc1cc(-c2ccccc2)cc([C@@H]2CCCN(C(=O)C[C@H]3C(=O)N(C)c4ccccc43)C2)n1 257239832 HQZBZJRULGHVPL-ZJSXRUAMSA-N 439.559 4.913 0 40 IJAB COc1ccc(CN(C(=O)COc2c(OC)cccc2C(=O)O)[C@@H](C)c2ccccc2)cc1 257261126 LFUQGESBUMNPMK-SFHVURJKSA-N 449.503 4.571 0 40 IJAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)C3(c4ccccc4)CCOCC3)n2)c1 257274415 NKZRFZLWAQHVDC-SANMLTNESA-N 441.575 4.788 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1Cl 408532441 OPFISXCGFGOUFN-IBGZPJMESA-N 442.968 4.841 0 40 IJAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408557137 LHYCOGXKXBEPSB-UHFFFAOYSA-N 426.494 4.635 0 40 IJAB O=C(O)/C(=C/c1cc2c(cc1Cl)OCO2)Sc1nnc(-c2ccc(Cl)cc2)o1 408634426 RARIPBVUVRPPAG-UUASQNMZSA-N 437.260 4.990 0 40 IJAB COc1ccccc1N1CCN(C(=O)CSCc2c(Cl)cccc2Cl)CC1 409169291 WTLDBTTXCRMKDP-UHFFFAOYSA-N 425.381 4.584 0 40 IJAB CCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1C(C)C 409213492 PEWNCOPUACROAN-MOSHPQCFSA-N 430.570 4.566 0 40 IJAB Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)c2ccc([S@@](C)=O)cc2)C3)cc1 609448517 IEGQUBVSFSPTCJ-JGCGQSQUSA-N 447.560 4.575 0 40 IJAB COc1cccc(OCC(=O)N2CCCCCOc3ccccc3Oc3ncccc3C2)c1 643566568 SMOXMMACJPGWOJ-UHFFFAOYSA-N 448.519 4.853 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1 703958 COLUSUXMWSGHRT-UHFFFAOYSA-N 440.550 4.777 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)c(Cl)c3)C2)c(C)c1 1363747 ZMXWDOLKHZGBFK-SFHVURJKSA-N 434.989 4.613 0 40 IJAB O=c1c(NS(=O)(=O)c2ccc(Cl)cc2)cccn1Cc1ccc(Cl)c(Cl)c1 1396503 SOZSWUIVSFDXDY-UHFFFAOYSA-N 443.739 4.658 0 40 IJAB COc1cc(Br)c(NC(=O)COc2ccc(Cl)cc2)c(Br)c1 1444138 FHVXHOFVFJRMQG-UHFFFAOYSA-N 449.526 4.891 0 40 IJAB COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 2363154 CTTVQNNUWJPABR-RPWUZVMVSA-N 426.451 4.639 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccccc1Cl 2623208 ZGGVBMIIARWMFL-UHFFFAOYSA-N 438.940 4.648 0 40 IJAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2nccs2)ccc1Cl 2654498 GBQMBUVUGHCXBI-UHFFFAOYSA-N 442.349 4.527 0 40 IJAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc(-c3cc(Cl)ccc3OC)n[nH]2)c1C 2657958 DHMFMKRSVIAXAK-ZDUSSCGKSA-N 448.976 4.734 0 40 IJAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ncnc2ccccc12 3266851 RUVGIQFWRITZPK-UHFFFAOYSA-N 433.489 4.553 0 40 IJAB Cc1cc(SCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)c(C)cc1Br 3275654 XNLQGVGXGBCMOP-HNNXBMFYSA-N 436.371 4.579 0 40 IJAB CC1(C)CC(N/C=C2/C(=O)N(c3ccccc3Cl)C(=O)c3ccccc32)CC(C)(C)N1 3276578 AFGLCCYFWWFMLW-XDJHFCHBSA-N 437.971 4.767 0 40 IJAB COc1cccc(NC(=O)C[C@@H]2Nc3cc(Cl)ccc3N(Cc3ccccc3)C2=O)c1 3330588 NZLOWSQLFDPCMA-NRFANRHFSA-N 435.911 4.705 0 40 IJAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccc(Cl)c(Cl)c1 3483580 MQOWTGZWHJCQCK-UHFFFAOYSA-N 433.247 4.634 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(C(C)(C)C)cs2)cc1 6146750 AYBOUAGLWOXCFH-UHFFFAOYSA-N 429.567 4.802 0 40 IJAB CCSc1nc2n(n1)[C@H](c1ccc(CC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 8607233 ZJDFWGYOEZZXKU-OAQYLSRUSA-N 449.580 4.889 0 40 IJAB Cc1sc2nc([C@H](C)Sc3nc4ccccc4c(=O)n3C(C)C)[nH]c(=O)c2c1C 8719689 DQDHSGNXCJNNFJ-ZDUSSCGKSA-N 426.567 4.746 0 40 IJAB COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1 8844997 UMBGRVGPMHXRFL-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB Cc1nc(Cc2nnc(SCC(=O)N(c3ccccc3)C3CCCCC3)o2)cs1 8893886 QYNFVXKHVSKHBI-UHFFFAOYSA-N 428.583 4.883 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)N(C)C)cc1 8941849 OOHNLXQWDXVPAR-JOCHJYFZSA-N 446.576 4.642 0 40 IJAB CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N21 9111235 LEHDGEHPOHUFBQ-VZTVMPNDSA-N 448.522 4.639 0 40 IJAB Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 9126972 LNRJYKAVNORRBQ-UHFFFAOYSA-N 442.342 4.989 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)[nH]2)cc1 9199550 SVNQNTIXAWXNRP-UHFFFAOYSA-N 438.553 4.677 0 40 IJAB Cc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c1 9238230 LDDYAFVIPBSTHU-RTWAWAEBSA-N 427.533 4.651 0 40 IJAB COc1ccc(/C=C/C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(Cl)cc2)cc1 9288818 QLMSPFCNZNNDQN-MDWZMJQESA-N 445.910 4.968 0 40 IJAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)NCc1ccc(C(=O)O)cc1 9526043 VQSUAGMHNMIZDV-UHFFFAOYSA-N 443.528 4.646 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)c1ccccc1 9580476 AMFFRMMZRBLSRO-QZTJIDSGSA-N 444.557 4.740 0 40 IJAB O=C(CSc1nnnn1C1CCCC1)N1c2ccccc2SC[C@@H]1c1ccccc1 9637122 SKAGXEXYPXKAMD-LJQANCHMSA-N 437.594 4.761 0 40 IJAB O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 9646126 XVPUKLZLUHXOIM-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB Cc1cccc(C)c1OCCOc1ccc(Br)cc1/C=C1\SC(=N)NC1=O 9660241 FTJMWHJSZOMXMD-BOPFTXTBSA-N 447.354 4.662 0 40 IJAB COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)Nc1ccc(Oc2ccccc2)cc1 9822064 NVLQKAHWAHMNIQ-UHFFFAOYSA-N 427.460 4.594 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccnc1)N(c1nc(C)c(C)s1)C3=O 10233050 ZXMKSKDTIIHNIY-SFHVURJKSA-N 437.908 4.973 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCC2=CCCCC2)cc1)c1cccc(Cl)c1 10365504 GRRORLMZDAQSGW-UHFFFAOYSA-N 447.000 4.927 0 40 IJAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 10365765 JQAWFPGZQDATOH-UHFFFAOYSA-N 429.369 4.696 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cc2ccccc2o1 10681714 WDAPLOWDCYFEMT-UHFFFAOYSA-N 430.436 4.561 0 40 IJAB O=C(CCS[C@H]1CCc2ccccc2N=C1O)NCCc1c[nH]c2ccc(F)cc12 12321870 ZRADIKHFBMDVKL-NRFANRHFSA-N 425.529 4.692 0 40 IJAB COc1ccc(C2=NN(C(=O)c3ccccc3F)[C@H](c3ccc4nccnc4c3)C2)cc1 12420888 RPEACMNWVCLGBD-DEOSSOPVSA-N 426.451 4.769 0 40 IJAB O=C(OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2)c1ccncc1 12679351 OZQYOJPMZMYOGE-OAQYLSRUSA-N 426.266 4.809 0 40 IJAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1F 12745292 ZOYNMOUGJKSUBD-GOSISDBHSA-N 449.320 4.525 0 40 IJAB Cc1cc(Sc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)nc(C)n1 12863968 DLSHNRTVMVOJDV-UHFFFAOYSA-N 442.342 4.907 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(NC(=O)C(C)(C)C)c1 13012374 IPOJFBJGCSLXRZ-UHFFFAOYSA-N 436.339 4.689 0 40 IJAB COc1ccc([C@H](NC(=O)CSc2nnc(-c3ccccc3F)o2)c2ccccc2)cc1 13027024 GURVXCICPLZNNK-JOCHJYFZSA-N 449.507 4.882 0 40 IJAB CCOc1cc(/C=C2/C(=O)N(C)c3ccccc32)ccc1OCC(=O)Nc1ccccc1 13042313 SEEARSPFNVJQOW-RCCKNPSSSA-N 428.488 4.620 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NCc1ccco1 13117490 JRUIZNYAXIJKAE-AWEZNQCLSA-N 442.928 4.630 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccccc1 13928631 HWDFUIBZRUUWJT-ZHZULCJRSA-N 431.419 4.788 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2ccccc2)CC1 14052055 WPPSXJMGSFHCBP-UHFFFAOYSA-N 430.335 4.930 0 40 IJAB Cc1ccc(OCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(Br)c1 14168144 UYXJRAPKIOTSMT-GOSISDBHSA-N 446.341 4.661 0 40 IJAB COc1ccc(NCc2nn(CC(=O)c3ccccc3)c(=S)n2-c2ccccc2)cc1 16769321 CVZBGBGFRNDQOZ-UHFFFAOYSA-N 430.533 4.907 0 40 IJAB CC(C)c1ccc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)cc1 16848424 JUKPKVZFBYPELA-UHFFFAOYSA-N 447.557 4.778 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(C3CC3)n2C2CC2)cs1 17280392 WBOGOPZOOPTAMA-UHFFFAOYSA-N 425.583 4.729 0 40 IJAB CN1CCc2nc(NC(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)sc2C1 18104051 CFVOOKPEFQUSNK-UHFFFAOYSA-N 434.443 4.589 0 40 IJAB Cc1ccc([C@@H](C)C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)C2)cc1 19135885 YKJGODAWEMRBOW-BTHPGYMESA-N 434.506 4.830 0 40 IJAB Cc1cccc(C(=O)N2CCCC[C@@H]2c2nc(O)c3c(n2)CN(C2CCCCC2)CC3)c1 19234414 PNYBYOVMVHVBMY-HSZRJFAPSA-N 434.584 4.549 0 40 IJAB Cc1cccc(CC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c1 19234745 QCGVYZQSONWWKQ-HSZRJFAPSA-N 429.568 4.518 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCCN2C(=O)c2cc(C(C)(C)C)nn2C)n1 19239740 JBHDKGQNNZQPGI-FQEVSTJZSA-N 432.572 4.554 0 40 IJAB O[C@H]1CC2(CCN(C[C@H](O)c3ccc4c(c3)CCC4)CC2)Oc2c1ccc1ccccc21 19376349 IXOPVFKDFGNEIV-UIOOFZCWSA-N 429.560 4.713 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)c4cc(C(C)C)on4)CC3)cc2N1 19520823 FUKHGPIFIFQOOK-RDTXWAMCSA-N 439.482 4.712 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN([C@@H](C)C(=O)c4ccc(F)cc4)C3)cc2n1 19522395 UQSWUVNDHGSQJA-DZGCQCFKSA-N 434.437 4.510 0 40 IJAB Cc1onc(C(C)C)c1C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)c3c(C)noc3n2)C1 19564045 VNHSAVFRBVCVKU-CYBMUJFWSA-N 436.434 4.990 0 40 IJAB COc1ccc(CCC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc1 19564689 GTTDUNWPUZIVGX-UHFFFAOYSA-N 429.467 4.816 0 40 IJAB O=C(Nc1nccs1)c1cc([C@H]2CCN(C(=O)c3ccccc3)C2)nc2ccccc12 19761854 XGFOMOAFNDKNBF-KRWDZBQOSA-N 428.517 4.573 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4ccccc4C3)c(Cl)c2)cc1 20050569 UKLXQQNLDRVXMT-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)cc1 20062831 ZMZSAMIBNAJWRU-UHFFFAOYSA-N 448.516 4.764 0 40 IJAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 20889261 DWTZNPHPOSWWLA-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB CCOc1ccccc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 22606431 CSXSXHGUYYZWTG-UHFFFAOYSA-N 428.583 4.620 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1 23698704 OKUXDQDCSAOHLA-LJQANCHMSA-N 430.430 4.580 0 40 IJAB O=C(Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)[C@H]1CCCN(c2ncccn2)C1 24749833 AGENZHMWXDPTLP-SFHVURJKSA-N 438.478 4.524 0 40 IJAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4ccc(F)cc4F)cc3)n2)cc1 32578899 VEDDNRJWHMKJEM-UHFFFAOYSA-N 435.430 4.685 0 40 IJAB COc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026605 HNFHWDXNGBXUSY-UHFFFAOYSA-N 432.505 4.639 0 40 IJAB O=C(c1c(-n2cccc2)sc2c1CCC2)N1CCC(O)(c2ccc(Cl)cc2)CC1 36357743 JYZOSTFCZQCELA-UHFFFAOYSA-N 426.969 4.805 0 40 IJAB COc1cc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)cc(OC)c1O 40267981 JWPGZVPGYVXQEX-CQSZACIVSA-N 442.855 4.675 0 40 IJAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(-c2ccccc2)nc2ccccc12 57563964 TZPJSRHZUDHZBD-UHFFFAOYSA-N 447.420 4.893 0 40 IJAB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]12 59433380 NUVFSLFCRDNRGN-GMMLXXJASA-N 437.495 4.573 0 40 IJAB CNC(=O)[C@@]1(Cc2cccc(-c3cccc(C)c3)c2)CCCN(C(=O)CC[C@@H]2CCCO2)C1 72391506 KYOTVJAQWHNMPF-LBNVMWSVSA-N 448.607 4.519 0 40 IJAB O=C(c1ccc(OCC2CC2)cc1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 84387807 FRKCABDTTPIEOB-KRWDZBQOSA-N 444.457 4.557 0 40 IJAB O=C(Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)C1=NO[C@@H](c2ccccc2)C1 84525332 ZPNDXSOHWIKOKE-HXUWFJFHSA-N 442.302 4.660 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 222785456 LOEGTCOVROXLPW-KRWDZBQOSA-N 433.017 4.905 0 40 IJAB CN(c1ccc2sc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2c1)S(C)(=O)=O 223072521 QWMYNJHLTXNTLI-UHFFFAOYSA-N 429.350 4.856 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(COc2ccc(Cl)cc2)c1 224160146 ZZOIKLOCSOBIHD-UHFFFAOYSA-N 425.868 4.967 0 40 IJAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 224214171 QYJNUXFVZFLFLI-BJKOFHAPSA-N 425.561 4.812 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224729895 XZBLVDQYISVBHB-LJQANCHMSA-N 442.987 4.893 0 40 IJAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)c1ccc(Cn2ccnc2)cc1 224920374 BQAWENYXADJYSH-UHFFFAOYSA-N 429.524 4.551 0 40 IJAB Cc1ccc(SCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224979282 XJHXSXWLSQIWSU-OAQYLSRUSA-N 438.637 4.996 0 40 IJAB Cc1ccc(C(=O)NCCCc2cccc(OC(C)C)c2)c(I)c1 225028219 SYVJAMZSJYNCIL-UHFFFAOYSA-N 437.321 4.749 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 225554631 ZOBUOSRRPUHDKA-CQSZACIVSA-N 425.331 4.617 0 40 IJAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(Cc4cccc(C(=O)O)c4)CC[C@@H]3O[C@H]21 257261764 LISASMSOXBAMEU-LCKKVJLRSA-N 437.536 4.533 0 40 IJAB O=C(O)CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(OCc2ccccc2F)cc1 257269109 MOPAMSZLSPWFDE-UHFFFAOYSA-N 445.849 4.924 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408639677 GTNKLAKLYMGKLP-HNNXBMFYSA-N 449.334 4.942 0 40 IJAB CC(C)Oc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409167856 OKMVZBSDMHRCOS-MHWRWJLKSA-N 435.705 4.987 0 40 IJAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 409245428 SVHODSNXNOIYLW-YRNVUSSQSA-N 435.137 4.667 0 40 IJAB CCSc1ccc([C@@H](C)NC(=O)NC[C@@H](O)COc2cccc(C(F)(F)F)c2)cc1 509542075 LVGCLCWRROIDGE-RHSMWYFYSA-N 442.503 4.618 0 40 IJAB COc1ccc2c(c1)OC[C@@H]2CC(=O)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 530564030 GGBWDXGRWOKLNJ-JTSKRJEESA-N 435.499 4.844 0 40 IJAB CC(C)c1snnc1C(=O)N1CCC[C@@]2(CCCN2Cc2cc(F)ccc2F)CC1 585100344 DLRBYCHMUDSKFU-JOCHJYFZSA-N 434.556 4.601 0 40 IJAB O=C(Cc1cccc(F)c1)N[C@H]1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21 585105621 FPILDHWAURMEHX-VWLOTQADSA-N 429.539 4.558 0 40 IJAB COc1ccccc1[C@@H](NC(=O)NCCc1ccc(C(F)(F)F)cc1)c1ccccn1 677651737 OBARGUFAWLLINT-OAQYLSRUSA-N 429.442 4.740 0 40 IJAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)c(=O)[nH]c2cc1C 879062 SNVZAGSAELBHAT-UHFFFAOYSA-N 425.573 4.817 0 40 IJAB COC(=O)c1ccccc1NC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1 1329648 KVMHFALXVFECOQ-UHFFFAOYSA-N 446.532 4.759 0 40 IJAB CCCC(=O)Oc1c(-c2ccc(C(=O)OCC)o2)c(=O)oc2cc(OC)c(CC)cc12 1508608 WRGNFCVAHOYJLY-UHFFFAOYSA-N 428.437 4.506 0 40 IJAB biogenic O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 2183946 PJPDQXSGZWQBTN-UHFFFAOYSA-N 447.000 4.538 0 40 IJAB CCn1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1cccs1 2628554 INDAKZIIPSRTAY-UHFFFAOYSA-N 441.409 4.784 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC 2664617 NMVPEVPQCASLFX-UHFFFAOYSA-N 446.960 4.715 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc1 6093053 UEOSNDGSRKNWLR-LFIBNONCSA-N 448.544 4.637 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1 6300630 OPRDWSKMOYXMNQ-QHCPKHFHSA-N 434.588 4.600 0 40 IJAB O=c1/c(=C\c2cccs2)sc2n1[C@H](c1cccc(F)c1)C1=C(N=2)c2ccccc2CC1 8441934 GLAIUMPUYUSBGA-XOYGFPHKSA-N 444.556 4.519 0 40 IJAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccc5F)CC4)c(C)c3cc12 8764942 UFSWPGIOJOUVGG-UHFFFAOYSA-N 448.494 4.577 0 40 IJAB biogenic Cc1ccc(C)c(-n2cnnc2SCC(=O)N[C@H](c2ccccc2)c2cccs2)c1 9477297 QRCQCGZWUIIEKM-JOCHJYFZSA-N 434.590 4.944 0 40 IJAB O=C(OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2)c1ccccn1 9588325 VNMGUXALTLJVEY-NRFANRHFSA-N 426.266 4.809 0 40 IJAB O=C(CSc1nncn1-c1cccc(Cl)c1)NC(c1ccccc1)c1ccccc1 9795106 BFQFWUUTAWVGQZ-UHFFFAOYSA-N 434.952 4.919 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1OCC 10002699 AYHKFDNPYZLGKO-UHFFFAOYSA-N 425.266 4.731 0 40 IJAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 10060203 JXTSFMXEJBBSIC-UHFFFAOYSA-N 439.537 4.513 0 40 IJAB COc1cc(OC)c(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1Cl 10579727 JQJSJOHVSOTQKV-UHFFFAOYSA-N 442.994 4.684 0 40 IJAB CCOc1ccc2nc(NC(=O)CCc3csc(NC(=O)c4ccco4)n3)sc2c1 11835002 FHMSXLPGGUTQLD-UHFFFAOYSA-N 442.522 4.568 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4sc(C)nc4C)C3)cc2N1 12183550 CBGQAOJUXLXDSN-IIAWOOMASA-N 441.523 4.674 0 40 IJAB C[C@@H](NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)c1ccc(-n2ccnc2)cc1 12589786 JHKJFGSTHGZPJD-CJAUYULYSA-N 437.499 4.818 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21 12628507 JQYHKEDGVCUUAR-TXEJJXNPSA-N 445.279 4.938 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2ccoc2C)cc1 13512357 JNCMTSJNDKYHNN-UHFFFAOYSA-N 425.539 4.640 0 40 IJAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccco2)N(CCc2c[nH]c4ccccc24)C3=O)cc1 13728860 SXFMWDQROJFTEJ-VWLOTQADSA-N 438.487 4.948 0 40 IJAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]2CCCN21 15971907 PGYPRCDEEGWUJY-MGDCHWCSSA-N 438.527 4.604 0 40 IJAB CCc1ccc(N[C@@H]2NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1 16161926 GTECYUQFKUZYNQ-FVECTHPASA-N 449.370 4.628 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)cs2)cc1 16263167 GBQNPACOWFYEMK-LJQANCHMSA-N 438.940 4.725 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1N1CCCCC1)c1cc(Cl)ccc1Cl 17207976 CIZNBTQXUKBBIH-UHFFFAOYSA-N 437.352 4.728 0 40 IJAB O=C(Cc1ccccc1F)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 19348231 WRSPZNHLCGHQQG-UHFFFAOYSA-N 435.524 4.820 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2ccccn2)C1 19448847 KZZIYEOAAWFPGG-AREMUKBSSA-N 447.604 4.800 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)no1 19452690 CMWXQGFNQYVHIP-YQQAZPJKSA-N 449.546 4.835 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)c3cn4cccc(C)c4n3)c2)cc1 19690746 XYMDHZBBPQARCL-XMMPIXPASA-N 426.520 4.999 0 40 IJAB O=C(CCc1nc2ccccc2[nH]1)N1CCO[C@@H](c2ccc(-c3cccc(Cl)c3)cn2)C1 19692493 GXWDMXIIPDQJCQ-HSZRJFAPSA-N 446.938 4.811 0 40 IJAB CNc1cc(C2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)nc(CN(C)C(C)=O)n1 19710103 BHVJSWXTNOAQGP-UHFFFAOYSA-N 443.595 4.543 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 19946280 PKWIYGKXCHUUGH-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB Nc1cc(NC(=O)/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)ccc1N1CCOCC1 20154167 NGIACLCGGSBNQG-XBXARRHUSA-N 441.890 4.810 0 40 IJAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)sc21 20440080 MMCWBHDKGXVLFE-UHFFFAOYSA-N 448.567 4.801 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(CC)cc1)S2 20445877 VNYVDCVYVAETGH-WOJBJXKFSA-N 441.988 4.844 0 40 IJAB Cc1nc(-c2ccccc2)c(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)s1 23982858 XCVACNAQQTVYQX-UHFFFAOYSA-N 434.590 4.686 0 40 IJAB O=C(O)CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 27987092 LPSZUPLAJOHXKI-UHFFFAOYSA-N 439.515 4.933 0 40 IJAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc3c(c2)-c2ccccc2C3)cc1 30468751 LEESQFWHKKWZME-UHFFFAOYSA-N 428.517 4.578 0 40 IJAB Cc1ccc(NC(=O)O[C@H](C)N2CCCCC2)cc1NC(=O)O[C@H](C)N1CCCCC1 31628703 OQKMHXAEYVZMPK-RTBURBONSA-N 432.565 4.756 0 40 IJAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCC(c2nc3ccccc3o2)CC1 32873939 OGJSFNYLAMZTPO-UHFFFAOYSA-N 430.508 4.592 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)ccc21 32911019 SWMMVVGOAGWGCH-UHFFFAOYSA-N 428.517 4.782 0 40 IJAB COc1cc(Nc2nc(-c3nnn(-c4ccc(Cl)cc4)c3C)ns2)cc(OC)c1 33302139 HCWURUPRDBNBDV-UHFFFAOYSA-N 428.905 4.508 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 44938347 IELSEICQGRSDQQ-UHFFFAOYSA-N 446.378 4.971 0 40 IJAB CCC(=O)Nc1ccccc1-c1nnc(SCc2cccc(Br)c2)nc1O 64774707 RRHCJKDYFHATBM-UHFFFAOYSA-N 445.342 4.648 0 40 IJAB C[C@@H]1CN(c2ccc(NC(=O)N3CCC(c4ccc(O)cc4)CC3)cc2F)C[C@@H](C)O1 65515525 AMWRHPUUTHJYOC-IAGOWNOFSA-N 427.520 4.556 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691735 XWCNCRAHMRTGCU-ALZPPUPXSA-N 430.629 4.685 0 40 IJAB biogenic FC(F)(F)Oc1cccc(NC(=S)Nc2ccc(I)cc2)c1 71760876 DUCAUJPBECFZQQ-UHFFFAOYSA-N 438.212 4.999 0 40 IJAB CC[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1OCC(=O)N1CCCC1 71976540 PIEZNGDETKNOLY-LJQANCHMSA-N 435.351 4.876 0 40 IJAB O=c1c2ccccc2nc(SCC[S@@](=O)c2cc(Cl)ccc2Cl)n1C1CC1 84587406 PVLIQYJALMMOKM-MHZLTWQESA-N 439.389 4.938 0 40 IJAB Cc1ccc(N(C)[C@@H]2CCCN(C(=O)Nc3ccc(OC4CCOCC4)c(C)c3)C2)cc1 95942671 VMIAWAXZJKUYPA-HSZRJFAPSA-N 437.584 4.994 0 40 IJAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)[C@@H](C)C4)nc23)c1 105900459 YQCCLEFUWWWTGA-SFHVURJKSA-N 430.577 4.984 0 40 IJAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)c(C)c1 219109248 PKZLPOSMCMZSDW-NHCUHLMSSA-N 437.005 4.769 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 222531990 BBNGPIHKRKOMGD-VGSWGCGISA-N 430.976 4.613 0 40 IJAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)c(Br)cc1O 222662676 XIROSBYMGIWNEX-DPMMWBKBSA-N 448.386 4.928 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc4ccccc4c3)c2)cc1 222777164 TZAIZKYMVXBHQX-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1Cl 223223672 NHRKDJUIWLGNAF-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 223814937 RLLHQAOAPDUPTJ-QHCPKHFHSA-N 428.548 4.545 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(C(C)C)C(C)C)c(Cl)c2)cc1 224023638 LJDCUGBJUATGLO-UHFFFAOYSA-N 438.977 4.560 0 40 IJAB CCC(C)(C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 224347799 YJHOCRISHBQYIV-UHFFFAOYSA-N 429.369 4.737 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCSCc1ccccc1 224545613 DFSWNLQSWDVOMB-HSZRJFAPSA-N 426.626 4.890 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1 224859973 CGBKOWBNCUIGKA-VXKWHMMOSA-N 447.951 4.803 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 225416090 VZHDOMKABZKOKF-VQTJNVASSA-N 442.625 4.569 0 40 IJAB CSc1ccccc1C(=O)N1CCC(c2cc(C(=O)Nc3ccccc3F)[nH]n2)CC1 225561719 RMVFURBRWZUGDS-UHFFFAOYSA-N 438.528 4.543 0 40 IJAB COC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(Br)c1 226334588 LNKAIASBMAFWLE-SOFGYWHQSA-N 426.104 4.977 0 40 IJAB COc1cccc(Cc2cccc([C@H]3CN(C(=O)c4cc5ccc(F)cc5[nH]4)CCO3)n2)c1 257207191 BGSGFPCBPOBAAX-RUZDIDTESA-N 445.494 4.515 0 40 IJAB O=C1O[C@]2(CCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1 257339195 ZAPIIOGGWRWZPG-QHCPKHFHSA-N 436.899 4.524 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(Cl)c3)n(-c3ccccc3)n2)c1 408696370 ANNNRFFNQAJPBH-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O 409354509 GQQKZDQRCXLLCI-CXUHLZMHSA-N 437.304 4.677 0 40 IJAB Cc1nc(-c2cccc(NC(=O)N3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)c2)no1 588251576 YPJUJZVRTYENMV-QGZVFWFLSA-N 448.458 4.646 0 40 IJAB COc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc1 1448759 NMERSNKCXPQLQJ-NRFANRHFSA-N 426.538 4.640 0 40 IJAB CCCNC(=O)c1cc2ccc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2oc1=O 1810914 MYAFPWFLUBWYCN-UHFFFAOYSA-N 427.456 4.819 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)N[C@H](C)CCc2ccccc2)s1 2652863 LZWRUFLNYRDISR-MRXNPFEDSA-N 442.610 4.910 0 40 IJAB O=S(=O)(Nc1ccc(Br)cc1Br)c1ccc(Cl)cc1 2749992 LZTVUZFLHRSKSY-UHFFFAOYSA-N 425.529 4.666 0 40 IJAB Cc1sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c2c1-c1ccccc1 2792486 YATRCOACMMTKHH-UHFFFAOYSA-N 428.443 4.886 0 40 IJAB O=C(COC(=O)COc1ccccc1Cc1ccccc1)Nc1ncc(Cl)cc1Cl 3257242 STQVSFKEDKCZQD-UHFFFAOYSA-N 445.302 4.540 0 40 IJAB O=S(=O)(Nc1ccccc1Cl)c1cccc(-c2nnc(S)n2-c2ccccc2)c1 6190519 ZTBKVJKTNYEBCF-UHFFFAOYSA-N 442.953 4.677 0 40 IJAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NC4CCCC4)nn3)s2)cc1 8875758 HBBBXFZYRUEFQA-UHFFFAOYSA-N 440.594 4.735 0 40 IJAB Cc1ccc(-n2nc3c(c2NC(=O)c2cccc(C(F)(F)F)c2)C[S@@](=O)C3)c(C)c1 8918916 QCUDVRGUAZTONW-PMERELPUSA-N 433.455 4.523 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1 9120240 BJJBRLNWLZRUJI-UHFFFAOYSA-N 448.325 4.717 0 40 IJAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc1 9125693 PHCPJSRCSWKMOX-UHFFFAOYSA-N 436.505 4.508 0 40 IJAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc4c(c3)CCCC4)n3ccccc23)cc1 9316630 RQXNVCKONUADHL-UHFFFAOYSA-N 439.515 4.892 0 40 IJAB Cc1nn(CC(C)C)c2sc(C(=O)N(C)CC(=O)Nc3cccc4ccccc34)cc12 9337455 ZLNGCCQILCJSRD-UHFFFAOYSA-N 434.565 4.926 0 40 IJAB COc1ccc(-n2ccnc2SCC(=O)N[C@@H](c2ccccc2)c2cccs2)cc1 9417640 QGSAJYNHBHHNMZ-QFIPXVFZSA-N 435.574 4.940 0 40 IJAB COc1ccc(NC(=O)Nc2ccccc2F)cc1S(=O)(=O)Nc1ccccc1Cl 9441943 WPLBGRIVQDZPAZ-UHFFFAOYSA-N 449.891 4.933 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 9463175 XFBDHVGLKZDESA-SFHVURJKSA-N 429.549 4.816 0 40 IJAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccccc1N1CCCC1 9909663 WTSLXZXIQBTDIF-UHFFFAOYSA-N 429.546 4.752 0 40 IJAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)C(C)C)n2)cc1 9948627 QFNNHOHTVFFIPL-UHFFFAOYSA-N 437.544 4.596 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccc(S(=O)(=O)C(F)F)cc1 10550803 ICTMEOCGNMLIMR-UHFFFAOYSA-N 434.489 4.547 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(SC)c1 11119266 RQYIOQRQKVMWGS-UHFFFAOYSA-N 438.574 4.785 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1cccc(N2C(=O)CCC2=O)c1 12377491 DCXMDIRLKIBXPA-UHFFFAOYSA-N 431.517 4.595 0 40 IJAB Cc1ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2c1C 12378193 KQFXMKNLJZYKDJ-CQSZACIVSA-N 443.594 4.586 0 40 IJAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cccc(F)c1 12621104 BLRKJAFSYYSXII-UHFFFAOYSA-N 433.361 4.779 0 40 IJAB Cc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(Cl)c2)c1 12871028 AZYIIXSLPBKGPU-LJQANCHMSA-N 442.972 4.803 0 40 IJAB S=C(NCCc1ccccc1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878311 CZRBBLDDVCYVLO-UHFFFAOYSA-N 443.041 4.703 0 40 IJAB O=C(Cn1c(=O)c2nn(-c3ccccc3)cc2c2ccccc21)Nc1ccc(Cl)cc1 13015734 SMBKEWHQWJGNRF-UHFFFAOYSA-N 428.879 4.633 0 40 IJAB O=C(CSc1ccccc1C(=O)OCCOc1ccccc1F)Nc1ccc(F)cc1 13096460 DSEPUIUXDQIQCM-UHFFFAOYSA-N 443.471 4.931 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1 14009775 JYPRMNXDVKBLDK-FYJGNVAPSA-N 432.451 4.506 0 40 IJAB Cc1cccc(-c2nnc([C@H](C)Sc3nc(CN4CCOCC4)nc4ccccc34)o2)c1 14142262 UUBSEIKODANMDK-KRWDZBQOSA-N 447.564 4.674 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cccc(OCc2cscn2)c1 14202433 LFCQKUSKGGAFGX-UHFFFAOYSA-N 443.956 4.785 0 40 IJAB COc1cc2ccccc2cc1C(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14630090 OVHRNVMEOHZZPV-UHFFFAOYSA-N 436.380 4.506 0 40 IJAB CCOc1c(Br)cc(Br)cc1CNCc1ccc(C(=O)O)cc1 16688079 XXBBLUTWJQSOOW-UHFFFAOYSA-N 443.135 4.598 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cc(C)cc(C)c2)cc1 19646279 KHRJXCWSFHAXJN-UHFFFAOYSA-N 447.560 4.597 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)cc1 19809910 RUXRPDJUJRANQG-UHFFFAOYSA-N 428.282 4.943 0 40 IJAB CCn1c(SCc2nnc(-c3cccc(C)c3)o2)nnc1-c1ccc(NC(C)=O)cc1 19929368 MDIHCLKLKJLAMR-UHFFFAOYSA-N 434.525 4.574 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2ccc(Cl)cc2C)cc1 20491091 IDWVMEVLMUDBMI-UHFFFAOYSA-N 434.989 4.553 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2ccoc2C)c1 23325442 ZJAKNFVFUPPBOS-UHFFFAOYSA-N 446.500 4.802 0 40 IJAB C[C@H](OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)NCCC1=CCCCC1 25424788 OKAICXRWXZEVPG-SFHVURJKSA-N 429.520 4.849 0 40 IJAB CCCC[C@H](CC)C(=O)OCCOCCOCCOCCOC(=O)[C@@H](CC)CCCC 25723343 GYHPTPQZVBYHLC-VXKWHMMOSA-N 446.625 4.555 0 40 IJAB biogenic Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Br)o4)ns3)no2)cc1 28293759 RIVCWANWQYYLBP-UHFFFAOYSA-N 431.271 4.776 0 40 IJAB COC(=O)c1ccc(NC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1 30822687 HRAWJVKOUJXVHG-UHFFFAOYSA-N 433.460 4.822 0 40 IJAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 32623190 YFDXXEQFBGIKTH-HNNXBMFYSA-N 433.439 4.957 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c(-n2cnnc2)c1 32646949 YTPAGENSAAISNY-UHFFFAOYSA-N 439.475 4.655 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccccc2OCc2nc(-c3ccccc3)no2)cc1 33012850 DVPJYBUMHQKMQK-UHFFFAOYSA-N 443.459 4.745 0 40 IJAB Cc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)nc2c1 33068037 JBQMYPZGYDIYLA-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB CCC(=O)Nc1cccc(NC(=O)CSc2nc3cccnc3n2-c2ccc(F)cc2)c1 35289345 LFJYBSKOLCVWCB-UHFFFAOYSA-N 449.511 4.639 0 40 IJAB Cc1cc2nc(COc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)cc(=O)n2o1 41089659 SKPWPDBHQRSTHR-UHFFFAOYSA-N 444.274 4.734 0 40 IJAB COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44842458 DZRFDELDUGCSHI-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1cc(C)n(-c2cc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)ncn2)n1 49404230 HEVYAWREEKMIBD-UHFFFAOYSA-N 441.866 4.682 0 40 IJAB CCc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c(-c2cccc(Cl)c2)n1 57527665 GXUNAGFVURCSLN-UHFFFAOYSA-N 446.732 4.527 0 40 IJAB CC(C)N1CCC(N(C)CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1 58438291 WMTGCVSPYWSOJF-QFIPXVFZSA-N 448.567 4.508 0 40 IJAB CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2CCCN2CCCC2=O)cc1 67258554 YEHTVBIGZXTKLP-UHFFFAOYSA-N 449.620 4.999 0 40 IJAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3ccc(C)cc3Cl)oc12 67294112 AONPJYNFEVTQOS-UYNDQYDWSA-N 426.900 4.544 0 40 IJAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)c3c(C)oc4c3CCCC4)n2)s1 72375475 RAZRBKGYGQOUBZ-KRWDZBQOSA-N 437.569 4.997 0 40 IJAB COc1ccc(C2=NN(C(C)=O)[C@H](c3cc4ccc(OC)cc4nc3Cl)C2)c(OC)c1 89930402 ACSKMDQDMHLZRF-NRFANRHFSA-N 439.899 4.612 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1 95451218 JAMWSSANMSMGEJ-QFBILLFUSA-N 432.854 4.540 0 40 IJAB COc1cc([C@@H](NC(=O)Cc2ccc3c(c2)CCCC3)C(F)(F)F)cc(OC)c1OC 95466234 WSKZOAROTGMYRS-JOCHJYFZSA-N 437.458 4.554 0 40 IJAB COc1ccccc1[C@@H]1CC(=O)Oc2cc(OC)c3c(=O)cc(-c4ccccc4)oc3c21 96114854 WLXFQWMSMJCXPY-KRWDZBQOSA-N 428.440 4.918 0 40 IJAB biogenic O=C(NC[C@H]1Cn2c(-c3cccc(Cl)c3)cnc2CO1)c1ccc(C(F)(F)F)cc1 96269324 BAODXZQZKUNJOO-KRWDZBQOSA-N 435.833 4.551 0 40 IJAB biogenic,in-vitro CC1=C(CC(=O)NCc2ccncc2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101464454 RQIVFTZTBZLCMJ-ABWPRXLSSA-N 446.547 4.992 0 40 IJAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 102737533 MKQVRACFRHRUGC-QRQCRPRQSA-N 448.479 4.724 0 40 IJAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@H](c4cccc(OC)c4OC)C3=C(O)C2)cc1 102738888 GKMTWSNGBRALMJ-LHSJRXKWSA-N 448.479 4.724 0 40 IJAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1cccc(Cl)c1 138666475 VYBWHRHXAXQJLR-UHFFFAOYSA-N 430.932 4.756 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 222737404 JPBTVUYCXOQPGP-GOSISDBHSA-N 430.976 4.668 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 222780474 APRSWYOVPZWEKC-HXUWFJFHSA-N 426.626 4.869 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C(C)C 223084670 OWXBWDIWCIVUNP-UHFFFAOYSA-N 435.596 4.763 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 223426070 NTTUVSFOOQIEHU-HXUWFJFHSA-N 442.625 4.819 0 40 IJAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223546707 JIHRJQSVHFFVQP-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 224632698 DIGUFTXRTKEEBK-LJQANCHMSA-N 430.976 4.749 0 40 IJAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)cc1C 224695630 KVZQFYHRRQESLZ-GOSISDBHSA-N 445.401 4.550 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1C 225166495 KPLOIQXBAAGMMJ-FQEVSTJZSA-N 440.559 4.688 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1C 225166811 XYUNWDHEAWMYFP-LJQANCHMSA-N 430.976 4.669 0 40 IJAB O=C(NCc1ccccc1CN1CCCC1=O)c1cccc(OCc2ccccc2Cl)c1 225779481 HGQYPRJQFMZTCC-UHFFFAOYSA-N 448.950 4.971 0 40 IJAB CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3oc(C)nc3C)cc2N1 253608891 VYCBTNFDAGZQRX-BMFZPTHFSA-N 425.455 4.553 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2cc(Nc3nccs3)cc(C)n2)C1 257224142 FAMDFZNQNOIRNZ-MRXNPFEDSA-N 438.553 4.627 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCOC[C@@H](Cc2nccn3cccc23)C1 257256211 KKMQWYBFPISBJD-NRFANRHFSA-N 427.548 4.701 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257291257 QGGPNRXGYYGQDK-HXUWFJFHSA-N 430.426 4.815 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 257333569 YCCYQBAEAGJQPF-NTKDMRAZSA-N 436.571 4.826 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2C)cc1C 408545779 OFJDWWCMKOIYER-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB CC(C)c1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1 408591987 MWHVNHUDWSBSHZ-GOSISDBHSA-N 444.597 4.827 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408924863 RNIQUBFTABPHEG-UHFFFAOYSA-N 436.577 4.750 0 40 IJAB Cc1c(/C=c2/sc3nc4ccccc4n3c2=O)c2ccccc2n1Cc1ccc(F)cc1 408927846 SFDZRXMGCSTWQU-ZVHZXABRSA-N 439.515 4.907 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(C)cc2)n1C 409362816 SYDZLMGTSPGFBN-UHFFFAOYSA-N 426.611 4.850 0 40 IJAB CCN(CC)c1ccc2cc(C(=O)NC(C)=O)/c(=N/c3cccc4ccccc34)oc2c1 651800 DOUADHLZYXSGOP-SGEDCAFJSA-N 427.504 4.941 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccccc2C)cc1 821325 RMUBSTAPORTZOS-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(OC)cc3)c2)cc1 827185 OFVZVCOOEXHNFQ-ROUUACIJSA-N 432.520 4.686 0 40 IJAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 926129 KDYFPTDFUYHWGL-UHFFFAOYSA-N 448.596 4.592 0 40 IJAB COc1ccccc1C(=O)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1366396 ICFGBKLQILANPA-UHFFFAOYSA-N 426.516 4.996 0 40 IJAB O=Cc1cc(Br)cc(Br)c1OC(=O)/C=C/c1ccc(F)cc1 1440091 FJWNKNQZUROMPI-ZZXKWVIFSA-N 428.051 4.782 0 40 IJAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2093830 FQQQCFFIDKOTJW-LJQANCHMSA-N 437.492 4.977 0 40 IJAB biogenic CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1 2447805 YLEKWVKEYNLMIN-KRWDZBQOSA-N 434.562 4.585 0 40 IJAB Cc1c(Cl)c(C(F)(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)C[C@H](C)CC4 2789610 LUYCCKKNINWCRM-MRVPVSSYSA-N 440.882 4.689 0 40 IJAB CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 3291962 WATZJWXPZJVCRW-UHFFFAOYSA-N 440.878 4.835 0 40 IJAB CC(C)COc1ccc(-c2nc3s/c(=C/c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1 6214011 TVTWBRYVIJDMDR-VCHYOVAHSA-N 446.359 4.707 0 40 IJAB CCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1cccc(C)c1 6960853 RBWYHMPNPSEFPY-UHFFFAOYSA-N 426.582 4.819 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 8720197 AMDISFNXENPVRA-UHFFFAOYSA-N 434.334 4.729 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nc(-c4cccs4)n[nH]3)[C@@H](c3ccco3)C2)cc1 9056831 IRNMSRHFUYRLPD-QGZVFWFLSA-N 449.561 4.905 0 40 IJAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccccc1F 9113810 SGXOAEZATCSNDQ-UHFFFAOYSA-N 426.860 4.809 0 40 IJAB CC1CCN(CCc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1 9124281 UTVTYBVMPQXYDT-UHFFFAOYSA-N 440.975 4.519 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC2=CCCCC2)c2ccccc23)cc1 9152447 MTTIKNVUHVRLOH-UHFFFAOYSA-N 447.564 4.721 0 40 IJAB COc1ccc(CC(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2OC)cc1 9210159 IAPMXLUSDIEBAV-UHFFFAOYSA-N 442.515 4.630 0 40 IJAB CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc2OC)cc1 9272590 GNKNJZXDCQPZRJ-UHFFFAOYSA-N 428.488 4.782 0 40 IJAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)ccc1O 9289569 SASKSPJNJHXPKR-HSZRJFAPSA-N 426.476 4.678 0 40 IJAB CCCCOc1ccc(-n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1 9293326 WHOWHAZNODELFP-UHFFFAOYSA-N 431.540 4.721 0 40 IJAB CCc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccc(OC)cc3)CC4=O)nc(C)c2c1 9344416 IEWFWWOHDPPCQZ-GOSISDBHSA-N 439.519 4.956 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)c(C)c2)CC1 9349257 ARUNINSTJZXOBO-UHFFFAOYSA-N 448.567 4.573 0 40 IJAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@@H](c3ccccc3)[C@@H]12 9380062 WZXSHYSANSVRRC-ILXRZTDVSA-N 446.347 4.713 0 40 IJAB CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1 9465979 IJNQLPFYDYWLQX-UQBPGWFLSA-N 426.291 4.782 0 40 IJAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 9850176 QKCJFZPKLKKQED-UHFFFAOYSA-N 429.486 4.758 0 40 IJAB Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3C)CC2)cc1Cl 11613863 BXKDUTIKBOBIOZ-UHFFFAOYSA-N 433.788 4.775 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)[C@H](C)c4ccccc4)C3)cc2n1 12257539 WWMZVRIFIVOROT-NVXWUHKLSA-N 430.474 4.820 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)c2n1 12543273 GVRFALHXCGJLKK-CYBMUJFWSA-N 444.318 4.993 0 40 IJAB O=C1CSc2ccccc2N1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 12601402 XVRFUHBHYBKARC-GOSISDBHSA-N 437.590 4.879 0 40 IJAB COc1ccc(NC(=O)CN(C)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 12800062 HEHZJEQPMFYDHT-UHFFFAOYSA-N 435.471 4.908 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(C(=O)c1csnn1)c1cccc(F)c1 12870298 WOCJLZBCWLQQGU-KRWDZBQOSA-N 446.573 4.740 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccccc1Cl 12870778 FESUXRKOSAQVEP-FQEVSTJZSA-N 440.956 4.638 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cc1cccs1 13498151 GDWRLPGKQFVQQL-HSZRJFAPSA-N 440.540 4.852 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C[C@H]2CCCO2)cc1Cl 13512494 VDZBSFUEYJEIQU-MRXNPFEDSA-N 446.960 4.718 0 40 IJAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 13841796 JVFOOLDNBLXQGI-UHFFFAOYSA-N 438.940 4.932 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 13980913 XKMCMSOVWMQXIT-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CCOc1ccc(CN(C)Cn2nc(-c3cccs3)n(C3CC3)c2=S)cc1OC 14187192 USEMVPSVFZRODQ-UHFFFAOYSA-N 430.599 4.974 0 40 IJAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 14357230 CGNCHYBLBXSPNH-UHFFFAOYSA-N 447.597 4.821 0 40 IJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)cc1 17096961 WGDYGHVNIQIMGH-QGZVFWFLSA-N 430.508 4.960 0 40 IJAB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 17098475 KNXWCJNZSNFVQI-UHFFFAOYSA-N 433.533 4.741 0 40 IJAB CCCCC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 18245430 GJGOIIFICJMFKA-MRXNPFEDSA-N 427.545 4.702 0 40 IJAB CCc1nc(C)c(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)o1 19694602 MODQUQCHUCWBFO-IBGZPJMESA-N 437.519 4.575 0 40 IJAB C[C@@H]1Cc2cc(C(=O)NC3CCCCCCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449759 WAZLBTQAMUSHJQ-QGZVFWFLSA-N 444.572 4.808 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCc1csc(-c2ccco2)n1 25431797 HZKQBXNEEIGQEL-UHFFFAOYSA-N 446.484 4.676 0 40 IJAB Cc1cc(C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 27663518 RFGBGLVHEIKVRL-HNNXBMFYSA-N 444.355 4.579 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCCCC3)no2)cc1 32622774 JHHDVJZIUVLFJY-HXUWFJFHSA-N 425.554 4.759 0 40 IJAB Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccccc1Cl 32669992 JJYURZUWNZLXPV-UHFFFAOYSA-N 439.953 4.650 0 40 IJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F 32902366 UVEBXGYMPQSVNE-MDZRGWNJSA-N 428.495 4.580 0 40 IJAB CSCC[C@@H](NC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)c1nc2ccccc2[nH]1 32990916 QCAHORBEJDSAIE-LJQANCHMSA-N 448.548 4.941 0 40 IJAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 33469244 YBTKVINKQMMATK-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB O=C(CSc1nc2ccccc2c2c1CCCC2)Nc1ccccc1N1CCOCC1 35313055 ZZKRNLNFTAHXMG-UHFFFAOYSA-N 433.577 4.681 0 40 IJAB CCCSc1ncc(Cl)c(C(=O)NCCC(=O)Nc2ccc3ccccc3c2)n1 41156158 MFFRCBDPOCZSRF-UHFFFAOYSA-N 428.945 4.544 0 40 IJAB CCOc1ccc([C@@H](CNC(=O)Nc2cc(C)on2)c2c[nH]c3ccccc23)cc1OC 48325145 ZNELTMMPKYCSJC-GOSISDBHSA-N 434.496 4.825 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2 49030375 JNJZCHXCQHYHEG-SFHVURJKSA-N 442.943 4.913 0 40 IJAB Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 57487564 DVKSCRLXMOFHDN-UHFFFAOYSA-N 439.537 4.650 0 40 IJAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC[C@H]1C1CCCCC1 58014213 YCOLRFGJPVFMJR-FQEVSTJZSA-N 439.021 4.700 0 40 IJAB CN1c2ccc(Cl)cc2-c2nc(SCc3cc(F)cc(F)c3)ncc2S1(=O)=O 67260115 GPFBNQNDSGETJP-UHFFFAOYSA-N 439.896 4.506 0 40 IJAB FC(F)(F)c1cc(N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)nc(-c2cccnc2)n1 89851319 XOQLJCBHGOGAOL-INIZCTEOSA-N 437.429 4.684 0 40 IJAB O=C(Nc1ccccc1)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1C1=Cc2ccccc2OC1 96115500 QUSRTUXFOXMSAD-DHLKQENFSA-N 437.451 4.752 0 40 IJAB biogenic C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 102473042 VGPNLODJAXQSKT-WFGGJUAMSA-N 438.391 4.921 0 40 IJAB O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102529871 FSYWRCOZSBSWLZ-QOTIDHGMSA-N 434.495 4.650 0 40 IJAB O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12 102709761 HESACCWOPXDZNE-ISJGIBHGSA-N 436.467 4.597 0 40 IJAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 103057800 WSSPXDSLJIVZFS-CBLPJQPBSA-N 446.926 4.823 0 40 IJAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2 103100337 YAODRSGNQOMBJQ-NXHRZFHOSA-N 441.549 4.900 0 40 IJAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 216249558 GQDFDNAQAUQRCZ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)c(N(C)S(C)(=O)=O)c3)ccc21 222457794 INQCQASIXARHBZ-UHFFFAOYSA-N 435.549 4.771 0 40 IJAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 222551371 JRWHOHWRHHGRLO-HHHXNRCGSA-N 442.603 4.950 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223259505 BONJHQNGWCEPMZ-ATIYNZHBSA-N 428.576 4.784 0 40 IJAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n(-c2ccccc2)c1C 223327902 KDYJOLPFDJPXCL-GPUOULLFSA-N 446.620 4.949 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 223814925 RLLHQAOAPDUPTJ-HSZRJFAPSA-N 428.548 4.545 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 224077125 LEFKDNHLKKOIBY-SFHVURJKSA-N 433.017 4.763 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 224166162 WFHQKXIWWMQCOQ-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1 224421171 CNWWQKYESPVURH-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)NCCSCc1ccc(Cl)c(Cl)c1 224452785 FKNNJNLBQFDQLC-UHFFFAOYSA-N 440.801 4.867 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1 225127293 CDTUHKULSABZCX-VWLOTQADSA-N 436.596 4.939 0 40 IJAB O=C(NCCSCc1ccccc1F)/C(=C/c1cccs1)NC(=O)c1ccccc1 225138506 KVQUCKVVGRQLJP-QNGOZBTKSA-N 440.565 4.708 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(F)cc1 225324314 CZQCLZSWSFQXEI-XMMPIXPASA-N 440.559 4.633 0 40 IJAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1 225526469 YXEOWTPYDQDHHK-XZOQPEGZSA-N 447.608 4.639 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225557352 YEHYCTVFHZMGFA-REWPJTCUSA-N 426.626 4.950 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225630353 RYWMDNRYBXRGOL-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB COC(=O)c1cccc(Nc2nc3ccccc3nc2Nc2cccc(C(=O)OC)c2)c1 226864453 BXKHLUKTXURACV-UHFFFAOYSA-N 428.448 4.690 0 40 IJAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 253498753 PZNPHSFXILSZTM-JZAMWLTNSA-N 432.645 4.765 0 40 IJAB biogenic COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(Cc4ccccc4C(=O)O)CC[C@H]3O[C@@H]21 257276411 NTPDRTYABPGZSL-HWLQVEPHSA-N 437.536 4.533 0 40 IJAB Cc1cccnc1Nc1cccc(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n1 257309362 UAQIOANHWGQKBQ-UHFFFAOYSA-N 425.536 4.959 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1 408658897 JGDHMGACJGAOLI-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 408665048 SJXMQWNMWYDYMH-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C 409391290 MMUBTBJIRAPCLI-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB O=C(Cc1cccs1)Nc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CCS2 500855500 MJIXRMGMPZAIKQ-UHFFFAOYSA-N 437.546 4.616 0 40 IJAB Cc1cc(C)n([C@@H](CNC(=O)CCc2ccccc2Br)c2ccsc2)n1 618256947 ZXFWZIOFWZKUBT-IBGZPJMESA-N 432.387 4.662 0 40 IJAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)ccc4OC)c3n2)cc1 649535 GJQPEMQMIMXSPP-UHFFFAOYSA-N 438.434 4.912 0 40 IJAB COc1ccc2cc(CN(C(=S)NCc3ccccc3)C3CCCCC3)c(=O)[nH]c2c1 883148 AIZJYRXXSDNNMU-UHFFFAOYSA-N 435.593 4.746 0 40 IJAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(C)=O 1078216 HERXDMZGRGPLFY-IOMROCGXSA-N 447.712 4.973 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1 1223805 KXKCSZJMMBZRSS-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB Cc1ccccc1NC(=O)c1sc2ncn([C@H](C)C(=O)Nc3ccccc3)c(=O)c2c1C 1980426 NCILXDBECKFPHW-MRXNPFEDSA-N 446.532 4.527 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(N)=O)C1 2097985 MUTGWIKAGKUBMS-ZETCQYMHSA-N 446.441 4.946 0 40 IJAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccnc1 2619344 RQTYJAFEAWTCMG-YLJYHZDGSA-N 433.581 4.773 0 40 IJAB COc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3313309 YOMOJJIAEIBWFU-UHFFFAOYSA-N 445.397 4.648 0 40 IJAB CN(C)c1cccc(C(=O)OCc2ccc(COC(=O)c3cccc(N(C)C)c3)cc2)c1 3314332 SZICRDAARDYBTJ-UHFFFAOYSA-N 432.520 4.533 0 40 IJAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)cc2C1=O 8721819 VXJJTOPFQHGZRN-UHFFFAOYSA-N 444.487 4.672 0 40 IJAB CC(=O)Nc1nc(CSc2nnc(Cc3cccs3)n2-c2ccccc2)cs1 8726949 ZDVYIHGCOLMUAS-UHFFFAOYSA-N 427.580 4.627 0 40 IJAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cc(C)ccc3C)cs2)cc1 8851564 NBLVNZSHLZVCHB-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nnc(-c2ccccc2)o1 9056234 KMUKVUJEFOUIAK-UHFFFAOYSA-N 431.292 4.792 0 40 IJAB NC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 9202178 OWIQKEKGTKRZIL-UHFFFAOYSA-N 440.575 4.696 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9236271 ZKSAXOXIXDLUGU-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)c1 9236922 RZBSGOXCJDMENS-FGZHOGPDSA-N 441.560 4.960 0 40 IJAB COc1cc(/C=C/C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc2c1OCCO2 9245197 WVFXAJOJCPEWGS-LQPWBEKMSA-N 425.481 4.586 0 40 IJAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nc3ccccc3n2C)c1 9417522 ZOYDBRQQZXBADX-UHFFFAOYSA-N 430.533 4.865 0 40 IJAB CS(=O)(=O)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 9419034 HXODDUVBMZZMRN-NRFANRHFSA-N 448.573 4.712 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(Cl)cn3)cccc2c1=O 9459332 RKGHRHYSOINXDJ-UHFFFAOYSA-N 448.862 4.612 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccccc1Cl 9535907 RCTSIZCWRCUZEL-MRXNPFEDSA-N 446.935 4.647 0 40 IJAB Cc1cccc(-c2nc3scc(CCNC(=O)c4ccc(Br)cc4)n3n2)c1 9568874 VYSJSERYZRYDOH-UHFFFAOYSA-N 441.354 4.501 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c1 9571665 UNHNIYFEELFFIB-UHFFFAOYSA-N 448.523 4.737 0 40 IJAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)NC(c1ccccc1)c1ccccc1 9594659 UNCCTOJNNFHEMR-UHFFFAOYSA-N 438.314 4.609 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)c(C)c2)c2ccccc23)cc1 9970199 RPTRVSLBVGDQGN-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccccc3Cl)ccc2N1S(=O)(=O)c1ccccc1 10325293 BVHPKMZKNFQDGI-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB Cc1ccc(Oc2ccccc2NC(=O)COC(=O)c2cncn2-c2ccc(F)cc2)cc1 10380531 FPWYWIGUNWPZLH-UHFFFAOYSA-N 445.450 4.908 0 40 IJAB C[C@H](NC(=O)COC(=O)CCCc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2 12566494 KECORSVFEOFXKK-DUXBZUBYSA-N 440.609 4.883 0 40 IJAB Cc1nonc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 12646026 BWJNHXKNQNNLGJ-UHFFFAOYSA-N 435.553 4.520 0 40 IJAB CCc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)cc1 12869607 VLDDJZDLAJMUTN-HXUWFJFHSA-N 440.544 4.542 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccc(C)c1)N(C(=O)c1csnn1)c1ccccc1F 12870151 VWFCIOSAUJVTDJ-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccc(Cn4cccn4)cc3)cccc2c1=O 13011101 OXEMZFZFVHBGCW-UHFFFAOYSA-N 449.510 4.943 0 40 IJAB CCCCCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21 13635295 KMXIICSDVWMCCQ-HSZRJFAPSA-N 438.369 4.857 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 13870593 QFRIZEHJACCTCK-AWEZNQCLSA-N 430.961 4.902 0 40 IJAB O=C(NCc1ccccc1Cl)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14154023 QJAHKJNCHJEWAG-JOCHJYFZSA-N 426.925 4.637 0 40 IJAB CCc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 14155207 JNHNCAMATCXIEI-UHFFFAOYSA-N 428.598 4.592 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N[C@@H]1CCSc2ccccc21 14201759 QNFWYQCQVZFIHW-LJQANCHMSA-N 436.606 4.649 0 40 IJAB O=C(COC(=O)c1ccccc1NCCC1=CCCCC1)Nc1ccc2c(c1)OCCO2 15043116 IFCPKWNJHGXKMY-UHFFFAOYSA-N 436.508 4.556 0 40 IJAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1 16047978 BVIPCPYGKMHYOC-UHFFFAOYSA-N 440.521 4.905 0 40 IJAB Cc1cc2c(cc1Cl)[C@H](O)CC1(CCN(C[C@H](O)c3cn(C)c4ccccc34)CC1)O2 19125720 JIISLOFLWBEPRP-PKTZIBPZSA-N 440.971 4.524 0 40 IJAB Cc1c(C(=O)N2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)oc2ccccc12 19566112 DBHNWFLSIXUUJC-IBGZPJMESA-N 441.535 4.679 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN3C(=O)c3cc4nc(C)cc(C)n4n3)c2)cc1 19690654 UMSIRALTBJQCPA-DEOSSOPVSA-N 441.535 4.702 0 40 IJAB Cc1ccc(CC(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)cc1 19764771 QJQZVMZMJDFQGX-QHCPKHFHSA-N 446.526 4.781 0 40 IJAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cccc(Br)c3)o2)c1 19928347 NAMMCEMRPCHMOH-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB O=C(O)c1cc(NC(=O)c2ccccc2I)c(Cl)cc1Cl 20137851 AXLOCZKUWACFJY-UHFFFAOYSA-N 436.032 4.549 0 40 IJAB Cc1ccccc1-c1ccc(N2CCC[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)nn1 22485291 DBCHILMBPBAYRP-NRFANRHFSA-N 439.563 4.509 0 40 IJAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)sc2c1CCCCC2 32125360 OZKDEDHZPZWPLN-UHFFFAOYSA-N 442.393 4.550 0 40 IJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1 32127343 QEMIILYVULQIPJ-FQEVSTJZSA-N 437.584 4.522 0 40 IJAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CCN3C(=O)NC(C)(C)C3=O)cc2)cc1 32722001 PKRNUYPTPKKNCN-UHFFFAOYSA-N 437.540 4.826 0 40 IJAB Cc1cc(C)c2[nH]c(CSc3nnc(COc4ccccc4Cl)n3C)cc(=O)c2c1 33064373 OPHYNJMRJHXCJE-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(Cc2ccccc2Cl)CC1 38831259 YKFCLWGXACDBDX-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)c12 40024967 FTGSPGAJPFBCEU-IBGZPJMESA-N 440.503 4.689 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccc(C)c(C)c3)nnc2c1-c1cccc(Cl)c1 40385207 ZTSBUUOAUBIUPN-UHFFFAOYSA-N 435.915 4.769 0 40 IJAB Cc1nc(-c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)c2)oc1C 58357522 NZIIHMVSMGZESR-MRXNPFEDSA-N 443.425 4.969 0 40 IJAB O=C(CSc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1 60243825 CIHAFFWVMFLSTM-UHFFFAOYSA-N 432.954 4.872 0 40 IJAB CSc1nc(C)c(CCC(=O)Nc2ncc(Cc3ccc(F)cc3F)s2)c(C)n1 72024839 YFWMDSJWRKAJKS-UHFFFAOYSA-N 434.537 4.712 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1 72242667 MKFAJKCAIPGZOI-UHFFFAOYSA-N 434.540 4.583 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@]2(CO3)Nc3cc(OC)ccc3-n3cccc32)cc1 72327202 NHBQVFVOYWJUFL-HHHXNRCGSA-N 445.563 4.570 0 40 IJAB Cc1nc(Nc2cccc([C@H]3CCCN3C(=O)CN3CCc4ccccc4C3)n2)sc1C 72375330 IGEAHNSRKNVAJD-JOCHJYFZSA-N 447.608 4.620 0 40 IJAB COc1cc(COCC2CCN(C(=O)c3cccc(Br)c3)CC2)cc(OC)c1 77099662 GWZUYDBBTNIUHO-UHFFFAOYSA-N 448.357 4.535 0 40 IJAB Cc1noc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)C3[C@H]4CCCC[C@H]34)cc2)c1C 100152036 WKDSYQNDHLKHCO-PMACEKPBSA-N 445.567 4.534 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)C2CCCC2)CC1 100657958 CJYQVVBIQVEKMW-HDICACEKSA-N 442.625 4.858 0 40 IJAB Cc1nonc1CN(C)C(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CN(C)C)CC1 100658932 ZPNMZJZQLWQCJC-CALCHBBNSA-N 426.586 4.700 0 40 IJAB Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3c(C)[nH]c4ccccc34)[C@H]2C1=O 102743967 YPXKOARMYJJBTQ-DSNGMDLFSA-N 437.499 4.836 0 40 IJAB C[C@H](NS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1)c1ccccc1 217476752 JLJADPYOXMRDPN-KRWDZBQOSA-N 428.554 4.727 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)N[C@@H](C)CC)cc1 222485800 GXXZSEWFIVPHQE-NBGIEHNGSA-N 438.612 4.912 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 222610219 QIOYGWOTAYIAFZ-XXBNENTESA-N 444.616 4.824 0 40 IJAB C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222839044 LGMFMGFENGZVGL-FQEVSTJZSA-N 434.967 4.659 0 40 IJAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223195999 NPOOOAKKLOPLPU-XMMPIXPASA-N 448.538 4.501 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1Cl 223887011 ONYKOIRKOPCQTJ-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)c3ccc(C)cc3)ccc2C)cc1 224062086 QBJTYCXWDARYMS-SFHVURJKSA-N 438.549 4.604 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3Cl)cc2)cc1 224555156 SBMQIWFVGBVTEJ-INIZCTEOSA-N 444.940 4.855 0 40 IJAB COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225651774 VZVYUJWFEPIUMA-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB CC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccccc3)no2)C[C@@H]1Oc1ccc(F)cc1 257215073 COOMIXYAHRLNBV-UKILVPOCSA-N 438.499 4.551 0 40 IJAB Cc1cccnc1Nc1cccc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 257233666 GQEDJQALTRTEJC-IBGZPJMESA-N 425.536 4.959 0 40 IJAB O=C(N1CCOC[C@H](Cc2ccc3ccncc3c2)C1)C1(c2cccc(F)c2)CCCC1 257255996 KJRPLPVZHNNJBN-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB CCS(=O)(=O)c1ccccc1C(=O)N1CCC[C@@H](c2cc(-c3ccccc3)cc(C)n2)C1 257286779 PNADTYMHRBEOFJ-OAQYLSRUSA-N 448.588 4.870 0 40 IJAB C/C(=C\c1ccccc1)CN1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 257293890 QRPRTUUCSHECCN-YNZBZNKJSA-N 435.543 4.658 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1S(=O)(=O)Nc1cccc(C)c1C 408547664 KWHAPNKTSSNRLA-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)NC1=S 409080578 NHTAGRUUHXTDHC-PDGQHHTCSA-N 430.957 4.785 0 40 IJAB CC(=O)N1CCCCCCCCN(C(=O)CCc2nnc(C(C)C)o2)Cc2ccccc21 643553351 NOWUJTRKZWQZMR-UHFFFAOYSA-N 440.588 4.862 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 2037724442 RELHPLZAURCRIQ-SFHVURJKSA-N 448.473 4.954 0 40 IJAB CN1C(=O)[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12 644885 OKXRCYDUQMQLKK-AGJHTDJMSA-N 440.543 4.586 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccccc3)cc2c1 884720 XNBMMBVDYDYKPC-UHFFFAOYSA-N 449.601 4.675 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCCC3 2351685 XBOIXZFFEHDAED-UHFFFAOYSA-N 427.595 4.704 0 40 IJAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2)c2ccccc23)c(C)c1 2691786 KEQVEODSZRPFKH-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)cc1 2692323 IMLQXZSUMMWFMZ-UHFFFAOYSA-N 449.923 4.816 0 40 IJAB Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1 3234199 HUBOOHPQUSNEHD-UHFFFAOYSA-N 432.851 4.645 0 40 IJAB COc1ccc2oc(C(=O)OCC(=O)NC(c3ccccc3)c3ccccc3)c(C)c2c1 3334721 PKESONJZCHKQID-UHFFFAOYSA-N 429.472 4.812 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc2-c2ccc(C)cc2)cc1 3367132 MHQXPCQFAPROIU-RTBURBONSA-N 448.592 4.550 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1 3388661 UJPINDMXRLXBOI-IBGZPJMESA-N 439.903 4.927 0 40 IJAB CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2ccc(F)cc2s1 8590890 OSTPNQIEHZQEQF-UHFFFAOYSA-N 442.379 4.858 0 40 IJAB COC(=O)c1c(C(C)(C)C)oc2cc(C)c(NS(=O)(=O)c3ccc(OC)cc3)cc12 8870369 VFUJQMDGNFOUDD-UHFFFAOYSA-N 431.510 4.635 0 40 IJAB CCCOc1ccc([C@H](C)NC(=O)COc2ccc(-c3nnco3)cc2)cc1OCCC 8883273 LACYYMHUKSJCCO-KRWDZBQOSA-N 439.512 4.570 0 40 IJAB COc1ccc(O[C@@H](C)C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1 8994613 WMALFOUVXQIPOL-HNNXBMFYSA-N 429.904 4.603 0 40 IJAB Cc1c(CCC(=O)NCCc2ccc(O)cc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 9049442 BCIIBCMWGYENLP-UHFFFAOYSA-N 445.515 4.724 0 40 IJAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 9235744 UTBLXFYVEAJXOA-UHFFFAOYSA-N 448.544 4.549 0 40 IJAB COc1cccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2c[nH]c3ccccc23)c1 9382494 GEGSUQAUUKRBOE-UHFFFAOYSA-N 447.564 4.529 0 40 IJAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1 9409070 PBOYVOOGAYAQKB-VWLOTQADSA-N 449.551 4.933 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 9468041 YRSLJQXKAJNPCF-UHFFFAOYSA-N 446.557 5.000 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc5ccccc5o4)cc3)CC2)cc1 9504418 RXNOPLKCDWDESO-UHFFFAOYSA-N 439.515 4.956 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCCc1ccc(F)cc1 9507246 NJILPVNRUFMGTK-UHFFFAOYSA-N 432.524 4.524 0 40 IJAB COc1ccc(OC)c(Nc2nc(N3CCC(C)CC3)nc3c2cnn3-c2ccccc2)c1 9573601 YTKFZRKRWYZQOL-UHFFFAOYSA-N 444.539 4.813 0 40 IJAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)CCn2c(C)csc2=O)c2ccccc21 9580544 LTXCMHJTKTVEAO-UHFFFAOYSA-N 448.544 4.676 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)on2)sc2c1CCCC2 9597823 ZRYMSRXLHCSMEN-UHFFFAOYSA-N 426.494 4.720 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2C(C)=O)s1 9664284 WHLPOQYYKCXOMT-UHFFFAOYSA-N 428.539 4.614 0 40 IJAB COc1ccc(CC(=O)n2nc(-c3cccs3)nc2NCc2cccs2)cc1OC 9667669 XFOXGCMMMPVZJR-UHFFFAOYSA-N 440.550 4.580 0 40 IJAB COc1ccc(-c2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)cc1OC 9713558 DBGPSWKDEVVPOF-UHFFFAOYSA-N 435.509 4.504 0 40 IJAB Cc1ccc(C)c(-n2cnnc2SCC(=O)NC(c2ccccc2)c2ccccc2)c1 9789942 PHIAOXUVZILARC-UHFFFAOYSA-N 428.561 4.882 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1cccc(OC(C)C)c1)S(C)(=O)=O 10367046 XVEWCJJEMBPOSU-UHFFFAOYSA-N 438.977 4.621 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(C)cc2C)cc1 10449727 OYRNXOOYVOKIOK-OAQYLSRUSA-N 448.588 4.785 0 40 IJAB COc1ccc(OC)c(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(C)c2)c1 11025939 CLKYWTMPXIFJDN-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)cn2n1 11693573 XLPVYNSHBHNGBI-UHFFFAOYSA-N 449.319 4.513 0 40 IJAB CCN(CC)CCN(C(=O)c1nc2ccccc2s1)c1nc2cc(OC)ccc2s1 12140890 FAPMINFFWJANGZ-UHFFFAOYSA-N 440.594 4.903 0 40 IJAB CCOc1ccccc1N1CCN(C[C@@H](O)COc2cc(C)c(Cl)cc2C(C)C)CC1 12537748 CQDOXWKVXQQDDA-HXUWFJFHSA-N 447.019 4.732 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1 12568498 VAGBWCOECHETHL-CEXWTWQISA-N 435.593 4.715 0 40 IJAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Cl)c1 12902931 MHNSCQWQCIHMTD-UHFFFAOYSA-N 434.989 4.784 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1 13127275 CLWUXKMSFRDJQH-RTBURBONSA-N 431.521 4.747 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 14239052 VCRJFAQVRLSXOH-SANMLTNESA-N 449.982 4.733 0 40 IJAB COc1cccc(-n2c3c(c(S[C@@H](N)c4cccc5ccccc45)nc2=O)CCC3)c1 15840574 BETKPTQOYPZXCV-HSZRJFAPSA-N 429.545 4.633 0 40 IJAB COc1ccc([C@H]2S/C(=C/c3ccccc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 17219232 ORVYVHFVRCCFLN-UQTDQPHJSA-N 430.529 4.584 0 40 IJAB COc1cc(Br)c(CC(=O)NC(c2ccccc2)c2ccccc2)cc1OC 17339451 KBEYKOHFTVDVOR-UHFFFAOYSA-N 440.337 4.915 0 40 IJAB COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4ccc(C)cc4C)cc3c2=O)cc1 22499121 IXXGDOFMVJZJSJ-UHFFFAOYSA-N 428.492 4.964 0 40 IJAB COC(=O)c1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)c(F)cc1F 22901322 WMQQRXFLTHCREO-UHFFFAOYSA-N 437.402 4.824 0 40 IJAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1 23119069 ZTEYYTUJYGMNRN-HXUWFJFHSA-N 441.455 4.605 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1OCC 24103339 IFYDQSNKKFFTPA-UHFFFAOYSA-N 446.550 4.599 0 40 IJAB COc1ccccc1Nc1nc(N)nc(CSCc2coc(-c3ccc(C)cc3)n2)n1 25090540 VTVCVYAOGFVWCF-UHFFFAOYSA-N 434.525 4.603 0 40 IJAB O=C(NCc1ccc(Cn2ccnc2)cc1)c1ccccc1C(=O)c1ccc(Cl)cc1 30217422 NMDHVQAWINYOPQ-UHFFFAOYSA-N 429.907 4.746 0 40 IJAB COc1cc(NC(=O)c2ccccc2OCc2nc(-c3ccccc3)no2)cc(OC)c1 32578648 JPXIBGTYCXTEAD-UHFFFAOYSA-N 431.448 4.585 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 35897941 DPBLHHWDOSBSEZ-PDWMJMLSSA-N 439.533 4.588 0 40 IJAB Cc1ccc(C)c(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)c1 39964036 OAYMGOSUUFBBOD-XMMPIXPASA-N 438.531 4.812 0 40 IJAB Cc1ccc(-c2noc(-c3ccccc3NC(=O)c3ccc(Br)o3)n2)cn1 40287720 QQDFNNHUOCPRRD-UHFFFAOYSA-N 425.242 4.715 0 40 IJAB CCN(c1ccsc1C(=O)NCc1cccc(Cl)c1)S(=O)(=O)c1ccccc1 49004231 RGOBIOXLQWWGSZ-UHFFFAOYSA-N 434.970 4.547 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccc(F)cc1 57489070 URQCGZJDCBATBT-UHFFFAOYSA-N 445.566 4.632 0 40 IJAB CO[C@@H]1CCc2nc(C)c(CCC3CCC(c4noc5ccc(F)cc45)CC3)c(=O)n2C1 67664809 JLOCZKIUGILHBQ-FAFZWHIHSA-N 439.531 4.700 0 40 IJAB in-vitro COc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccc(OC)c3)C2)c1 89638844 HRUARUZEFRWEQI-XMMPIXPASA-N 436.533 4.552 0 40 IJAB O=C(NCCc1csc(-c2ccccc2Cl)n1)[C@H]1CCCC[C@H]1C(=O)N1CCCC1 95443908 SVGYZGBZAPFOMH-ZWKOTPCHSA-N 446.016 4.551 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(I)cc2)cc(Cl)c1OCC 108982167 SXAYCKDDJNPANY-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118930175 WOJKRRDDERNLBU-FBLLQLBFSA-N 430.629 4.973 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1C 222575575 MBKAVPHICQFVNV-QHCPKHFHSA-N 430.614 4.734 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C(C)C)cc1 222671004 WDVVOBFCCWJMGX-HNNXBMFYSA-N 437.367 4.659 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 222969873 NEXQYBIFXGEFMZ-HXUWFJFHSA-N 436.980 4.574 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 223034673 LYVNGQQWOMHHTG-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CC(C)C(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 223059491 NHAMZFPNLVLKDM-SANMLTNESA-N 428.576 4.641 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccccc1 223131914 SMXWSFCMWFFHJR-VWLOTQADSA-N 446.616 4.863 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4ccc(Cl)cc4C)ccc32)cc1 223375576 FCDGAQDVENSSKZ-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)c1 224084525 HFERWJWOFJTPMQ-SFHVURJKSA-N 430.589 4.699 0 40 IJAB Cc1cc(C(=O)N(C)Cc2ccccc2F)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224091103 WLGQYNDLMBWXQI-UHFFFAOYSA-N 446.931 4.861 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C 224135874 FLVRFFNEVRWURB-LJQANCHMSA-N 430.589 4.557 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)c(C)c1 224298840 FQFQEXBKMPPGID-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1 224942297 BTSFWOKYJMXIET-QHCPKHFHSA-N 426.626 4.542 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)cc1 225159836 WISNYMDXSBDKQA-MSOLQXFVSA-N 430.976 4.613 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225452310 GELQEWSOPISWKZ-OAQYLSRUSA-N 435.395 4.912 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 225569014 FDKXAPBIYYDPQB-UHFFFAOYSA-N 447.560 4.851 0 40 IJAB CCOc1ccc(CCCNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 225623343 IVRMKUDKWATROB-UHFFFAOYSA-N 425.598 4.631 0 40 IJAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCCCC3)n2)cc1 225930753 ZMPWGBLNAWPUPF-UHFFFAOYSA-N 449.580 4.754 0 40 IJAB CS(=O)(=O)Nc1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Cl 225971059 XTEQCYWSUFKHST-UHFFFAOYSA-N 428.941 4.554 0 40 IJAB C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226009934 VPNJEFFLPAZKFR-GOSISDBHSA-N 430.666 4.712 0 40 IJAB O=C(c1cccc(N2CCCCC2)c1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257290723 QEBMVGHINHGWPT-QFIPXVFZSA-N 433.531 4.502 0 40 IJAB CC(=O)N[C@@]1(C)C[C@H](c2ccccc2OCCN2CCCCC2)O[C@@H]2C[C@H](C)CC[C@H]21 257302393 SCTKRHARVMAYQH-KYTSLKOPSA-N 428.617 4.712 0 40 IJAB CCCc1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(CC)c1-c1ccccc1 408561215 HDTQPUBERLSVBR-IZHYLOQSSA-N 440.565 4.956 0 40 IJAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408685096 OOYRXPYVCNUJHN-WMZOPIPTSA-N 443.330 4.892 0 40 IJAB CCCNC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409213685 UXRHGLMLCRRLRU-DHDCSXOGSA-N 439.320 4.816 0 40 IJAB O=C(COc1ccc(Cl)cc1)NC1CCC(N[C@@H]2Cc3ccc(Cl)cc3C2)CC1 1621558366 LMOJMTGODXNISJ-XVAXZDLZSA-N 433.379 4.557 0 40 IJAB CCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2c(C)cccc2C)CC1 1775978915 VSMRPFBSTVNJHX-UHFFFAOYSA-N 437.005 4.565 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1 1848352762 ZMTDZDQWIWVLMG-FQEVSTJZSA-N 427.548 4.930 0 40 IJAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1nccc3ccccc13)[C@@H]2Cc1ccccc1 2037784256 LFQFBFOEXQYTGR-QTDWVDHPSA-N 425.576 4.933 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1)c1ccccc1 851574 COVLOESXCWABCF-UHFFFAOYSA-N 428.513 4.992 0 40 IJAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(C)cc3)c(C(=O)Nc3ccccc3)sc2n1 1320914 WMJBHWSHPYZCBP-UHFFFAOYSA-N 446.532 4.522 0 40 IJAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375013 ONNFCORXKCVADM-QFIPXVFZSA-N 448.571 4.633 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1CCC1=CCCCC1 2092607 KXGJTPOHAWXRTK-IGKIAQTJSA-N 439.559 4.743 0 40 IJAB biogenic Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1 2121082 AVIBNPAURSHTAY-DEOSSOPVSA-N 447.487 4.591 0 40 IJAB biogenic CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 3413360 DCLXLOBEEMIZJK-GFCCVEGCSA-N 443.550 4.631 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)NC1CCCCC1 3477306 LBAFIEZOVLWYFZ-UHFFFAOYSA-N 427.957 4.580 0 40 IJAB CCN(CC)CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 5919372 LUGSWTMKCSDEML-UHFFFAOYSA-N 438.547 4.742 0 40 IJAB Cc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6146786 RPMRJEDNNZWVRI-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N[C@H](C)CCc4ccccc4)nc(N)c23)C1 8739919 SAKWQXRIFVXULW-HUUCEWRRSA-N 440.638 4.628 0 40 IJAB Cc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)C1CCCCC1 9392240 LHRVOXBHMPFXLM-HSZRJFAPSA-N 439.581 4.625 0 40 IJAB Cc1ccc(CN(C(=O)Cc2coc3ccc(C(C)C)cc23)[C@H]2CCS(=O)(=O)C2)cc1 9430910 JZHGUKIPCMIARY-QFIPXVFZSA-N 439.577 4.623 0 40 IJAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Nc3cccc(OC)c3)c2c1C 9509051 FCJPEOMJTONNME-UHFFFAOYSA-N 440.569 4.915 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 9712765 XZLGRSIOSHVJTQ-UHFFFAOYSA-N 427.334 4.773 0 40 IJAB Clc1cnc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(Cl)c1 9714918 MEMJQICGZYAMLF-FSJBWODESA-N 434.352 4.795 0 40 IJAB O=C(CSc1nncn1-c1ccccc1F)Nc1ccc2c(c1)OC1(CCCCC1)O2 9867292 ONWOTECLTYXTQW-UHFFFAOYSA-N 440.500 4.569 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10333187 DJXNQYOMTHZVDB-UHFFFAOYSA-N 438.549 4.612 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12196546 AZZMOGNOGIIWKV-RDGATRHJSA-N 444.487 4.733 0 40 IJAB CCOc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(C)cc4)oc3C)c2C)cc1 12415976 NHPXKPBTUKQYBU-UHFFFAOYSA-N 432.480 4.603 0 40 IJAB COc1ccccc1NC(=O)[C@@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1 12539424 XIGQMELUGPSICE-GFCCVEGCSA-N 432.343 4.967 0 40 IJAB C[C@H](NC(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)C12CC3CC(CC(C3)C1)C2 12542964 KAKKQGLMIPHLRY-ZCZKMIILSA-N 435.564 4.728 0 40 IJAB Cc1ccc(CN(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 12638216 VVJKZGJOCRORRF-HSZRJFAPSA-N 448.592 4.597 0 40 IJAB Cc1cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1Br 12771500 FASZFBTWRHAQHJ-UHFFFAOYSA-N 446.370 4.506 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870482 FOUUSENLRGVLPE-KRWDZBQOSA-N 449.001 4.946 0 40 IJAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CCCC2)cc1 12873431 ZWSKCXAOZGGHLB-JOCHJYFZSA-N 440.613 4.676 0 40 IJAB CC(C)n1ncc2cc(NC(=O)C3CCN(C(=O)c4cccc5ccccc45)CC3)cnc21 12915269 ZVHAIMQXOBMLDA-UHFFFAOYSA-N 441.535 4.656 0 40 IJAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)Cn3nc(C)c4ccccc4c3=O)n2)cc1 12998159 FTDHNAOOGPRHEZ-OAHLLOKOSA-N 432.549 4.981 0 40 IJAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1nc(-c2ccccc2)c2ccccc2n1 13001844 WIOMRTBQGXGAOR-SFHVURJKSA-N 431.561 4.893 0 40 IJAB Cc1ccsc1CN(C)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 13117621 GXZHIOVQKKFUSB-UHFFFAOYSA-N 438.578 4.707 0 40 IJAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@@H](C)NC(=O)c1nccc2ccccc12 13227548 ZSETZTFLQRMPDZ-OAHLLOKOSA-N 439.437 4.695 0 40 IJAB C[C@@H]1CCc2c(sc3nc(CCN(C)CCOc4ccc(Cl)cc4)nc(N)c23)C1 14067089 DRCUHGKFHPHZRR-CQSZACIVSA-N 431.005 4.605 0 40 IJAB CCOc1ccc(NC(=O)Cn2cc(C(=O)COc3ccccc3)c3ccccc32)cc1 14135902 OTGAOJPZIGJJEX-UHFFFAOYSA-N 428.488 4.940 0 40 IJAB O=c1c(Cl)c(NCC2(c3ccccc3)CCC2)cnn1-c1ccc(C(F)(F)F)cn1 14303735 GTAXEJZTOPFMCL-UHFFFAOYSA-N 434.849 4.834 0 40 IJAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1 14397789 SWDPMIUHGDGJAI-UHFFFAOYSA-N 438.549 4.902 0 40 IJAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc(C)c1Cl 14400625 HXTYWWFGJVHTBD-LBPRGKRZSA-N 429.685 4.967 0 40 IJAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3cccc(F)c3)c3ccccc23)cc1 17041742 HYUUXBNMILWBGN-UHFFFAOYSA-N 436.508 4.701 0 40 IJAB O=C(Cc1ccc(Cl)cc1)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1 17099843 VFCDQZHETMPCGG-UHFFFAOYSA-N 435.936 4.882 0 40 IJAB COc1ccc(Nc2nc(NCCCOC(C)C)nc3c2cnn3-c2ccccc2)cc1 17113529 HSUUIRYNEOSHMI-UHFFFAOYSA-N 432.528 4.795 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cn3c2C)cc1 17306583 SHPZFYKYGMABGW-UHFFFAOYSA-N 435.505 4.809 0 40 IJAB COc1cccc(CC(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3ccncc3)CC2)c1 19084713 IMKBPXNXTINXOP-UHFFFAOYSA-N 444.579 4.793 0 40 IJAB O=C(Nc1cccc2ncccc12)c1cc([C@H]2CCCN(C(=O)C3CCCCC3)C2)no1 19346422 VYJWNBMWZANPTO-SFHVURJKSA-N 432.524 4.761 0 40 IJAB CCOc1ccccc1CNc1ccc([C@H]2c3ccsc3CCN2C(=O)COC)cc1 19520211 YXOGROSDBGGORB-VWLOTQADSA-N 436.577 4.879 0 40 IJAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 19689494 CXWDUENAINNZLD-OAQYLSRUSA-N 438.934 4.908 0 40 IJAB Cc1cc(-c2cn[nH]c2)cc(C2CCN(Cc3cc4ccccc4nc3N(C)C)CC2)n1 19692193 WEPGFRNPHFFWLR-UHFFFAOYSA-N 426.568 4.774 0 40 IJAB O=C1[C@@H](C2CCN(Cc3ccc4nccnc4c3)CC2)CCCCN1Cc1ccccc1 19703475 SHIYVRVNIZMBLY-XMMPIXPASA-N 428.580 4.671 0 40 IJAB O=C(c1ccc2ncccc2c1)N1CC[C@H](c2cc(COc3ccc(Cl)cc3)[nH]n2)C1 19704534 MMEWZCVJQIHGCX-SFHVURJKSA-N 432.911 4.820 0 40 IJAB CC(C)(C(=O)N1CCC(c2ccc(C(=O)NC3CCCC3)cn2)CC1)c1ccccc1F 19708430 ZRGVAJDJIZZESI-UHFFFAOYSA-N 437.559 4.577 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCCN(Cc5ccccc5C)C4)ccc23)n1 19742749 UBBUDCKUKRELRA-OAQYLSRUSA-N 426.568 4.961 0 40 IJAB Cc1ccc([C@@H]2Cc3cc(C(=O)Nc4ccc5oc(=O)ccc5c4)ccc3C(=O)O2)cc1 19810071 ZQAXHVYMVVIQDD-QHCPKHFHSA-N 425.440 4.808 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1Cl 20104531 KVWQZRXKMQIRMV-UHFFFAOYSA-N 430.913 4.543 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)on2)sc(C(=O)CC)c1C 20572817 ADDQGDUWZKBYQP-UHFFFAOYSA-N 430.457 4.872 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C[C@H]1C(=O)Nc1cccc2ccccc12 20798650 BOMPIGUKFDLGIO-JOCHJYFZSA-N 442.515 4.977 0 40 IJAB Cc1[nH]nc2c1[C@H](c1ccc(Br)cc1)N(c1ccc(Br)cc1)C2=O 20855038 YQLAGOXULAEFPU-KRWDZBQOSA-N 447.130 4.993 0 40 IJAB CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C)c1 21701614 ZKMXKPHTCZHDQQ-UHFFFAOYSA-N 426.563 4.551 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)cc1C 22427274 NBICAZXFSYWUFR-QGZVFWFLSA-N 446.569 4.577 0 40 IJAB COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)c1 23157858 WASKJAUQSQILTM-QFIPXVFZSA-N 448.592 4.858 0 40 IJAB COc1ccc([C@@H](CNC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)N2CCCC2)cc1 27992415 ILVSBAODZQUJLF-XMSQKQJNSA-N 430.976 4.686 0 40 IJAB CCCC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S 35039881 FETHUOQYPAZLKJ-QJISPJEISA-N 446.506 4.699 0 40 IJAB COc1ccc(NC(=O)Cn2cnc3c(-c4ccc(C)cc4)csc3c2=O)cc1Cl 38651703 XGFRBFLFWAEWNR-UHFFFAOYSA-N 439.924 4.734 0 40 IJAB Cc1nnc(NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C[C@H](C(C)C)N(C)C)s1 58006224 MZAZEDZRNHPFKX-MRXNPFEDSA-N 430.405 4.774 0 40 IJAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCCC1)Nc1ccc(Oc2ccccc2Cl)cc1 58171945 RMOMMLZWLWHHAY-DYESRHJHSA-N 429.948 4.755 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)Cn3c(C)cc4ccccc43)n2)s1 72375422 KOAUPXDEMRFJBZ-HXUWFJFHSA-N 446.580 4.866 0 40 IJAB Cc1cccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 89669533 NKWJICQNEPKFCY-UHFFFAOYSA-N 441.936 4.757 0 40 IJAB Cc1noc(C)c1[C@@H](C)CC(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 95973677 RCVVFWKAQJBGAJ-AWEZNQCLSA-N 428.510 4.620 0 40 IJAB COc1ccc(CCC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)cc1 100743604 KVOVZFYUJVKRFR-OYRHEFFESA-N 448.567 4.780 0 40 IJAB CC1=C(CC(=O)NCc2ccncc2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101464450 RQIVFTZTBZLCMJ-PTKAHWJQSA-N 446.547 4.992 0 40 IJAB COC(=O)c1c(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)n(C2CC2)c1C 101811984 AFMAIDGCLJCCBA-FNZWZJOASA-N 447.959 4.530 0 40 IJAB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102733554 BPDUHMYHHKIDAT-XPWALMASSA-N 432.907 4.954 0 40 IJAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)ccc1Br 103718809 GGESIXXYFZMCHU-LBPRGKRZSA-N 441.247 4.768 0 40 IJAB COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)C4CCCCC4)cc3)C2=O)cc1 112292937 ZFGKWPKPPGNPDD-OAQYLSRUSA-N 438.549 4.638 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 118915631 YHGXHXTZNBXLKF-PTLYFNDISA-N 430.629 4.877 0 40 IJAB in-vitro COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(OC)c1OC 215135206 RYDMLVJLCKQYIC-CAOOACKPSA-N 437.876 4.741 0 40 IJAB CCOc1ccc(CNC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1OCC 216391083 DUGLHYWCPOBYSC-UHFFFAOYSA-N 430.548 4.977 0 40 IJAB CN(C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)C1CCCC1 216423652 OTLVXJYORVZNAA-UHFFFAOYSA-N 441.380 4.590 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C 220259907 YAPAVEOLKFZRST-HUUCEWRRSA-N 443.396 4.642 0 40 IJAB CC[C@@H](C(=O)Nc1c(C)cccc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220682373 ZCOHLFLUUKZYKM-INIZCTEOSA-N 429.369 4.794 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220716178 CHGKIJRKVQHGLW-LJQANCHMSA-N 437.005 4.957 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 223351357 FADHTVDRKPSSSA-OAQYLSRUSA-N 430.976 4.613 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)ccc3C)cc2)c1 224555411 SJYXIXPGFQCBQE-IBGZPJMESA-N 438.549 4.819 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224816951 LIDIVBJCOAKGAE-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1ccccc1CN1CCCCC1 224829916 KCIVPUVTWXBJHT-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB CC(=O)Nc1cccc(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)c1 224890514 IPMKZCQTNNHMNK-UHFFFAOYSA-N 428.286 4.634 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 225595419 FVYCDJOFWLZTPD-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)s1 225796556 QBSXALNHHYOUCG-UHFFFAOYSA-N 425.023 4.790 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 257262738 LMQOQCBKFYPNOZ-FQEVSTJZSA-N 445.538 4.802 0 40 IJAB COc1cc(C(=O)Nc2ccc(Br)cc2F)cc(Br)c1OC 408619592 JQGJMORCNOZPGM-UHFFFAOYSA-N 433.071 4.620 0 40 IJAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(I)o2)S1 408804312 XJVNUKVHBIHSJF-UHFFFAOYSA-N 445.689 4.609 0 40 IJAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)c(C)s1 408994024 YBUCAQSADUJJSB-HXUWFJFHSA-N 448.548 4.896 0 40 IJAB O=S(=O)(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc2c(c1)OCCO2 409173159 LJPIBDUPMJNCBL-UHFFFAOYSA-N 425.550 4.798 0 40 IJAB CCOC(=O)c1cnn2ccc(NC(=O)[C@H](Oc3ccccc3CC)c3ccccc3)cc12 1289260749 BCSGEXBAUMGCPB-XMMPIXPASA-N 443.503 4.832 0 40 IJAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 877697 KHONUOWGIQPGLG-UHFFFAOYSA-N 445.548 4.619 0 40 IJAB Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1 906871 MLLZNYVBWYSVBL-UHFFFAOYSA-N 444.560 4.563 0 40 IJAB CCCCc1nc2sc3c(NCCCN(C)C)ncnc3c2c2c1COC(C)(C)C2 2334728 BWZNYVSEWNLEBH-UHFFFAOYSA-N 427.618 4.797 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 2366805 MQBRCFCEEAMJPX-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2N)cc1 3271211 YMHZEMBEBOJGLC-UHFFFAOYSA-N 442.759 4.658 0 40 IJAB CCOCCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 4160775 XPSUQMJKCZBDDB-UHFFFAOYSA-N 429.630 4.581 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 8433410 MTAUSXGYJQPZEV-DEOSSOPVSA-N 444.556 4.802 0 40 IJAB Cc1ccccc1-n1cnnc1S[C@H](C)C(=O)NC(c1ccccc1)c1ccccc1 8965864 QSRDFVZMVLPCJJ-LJQANCHMSA-N 428.561 4.962 0 40 IJAB O=C(c1ccc(Cl)cc1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 8995793 VOUMNOKENWEYPP-LJQANCHMSA-N 447.915 4.569 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2cc(Cl)ccc2C)cc1 9144660 ZFPYWDDNHBIYHU-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239240 DDHPODDYMWGTPG-OALUTQOASA-N 445.951 4.729 0 40 IJAB COc1ccccc1CN(Cc1cccs1)C(=O)[C@H](NC(=O)c1ccccc1)C(C)C 9245792 ORMMQKIGRAMYPA-HSZRJFAPSA-N 436.577 4.740 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)Nc3ccccc3F)c2)cc1 9285162 LDYINCQSGGIPKV-UHFFFAOYSA-N 449.891 4.933 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(Cl)cc1)S2 9294991 WNVKRQDMYHCVTB-OALUTQOASA-N 427.961 4.590 0 40 IJAB Cc1oc2cc(OCC(=O)NCc3ccco3)ccc2c(=O)c1-c1c(F)cccc1Cl 9366048 BZPSWLHSVWDWDT-UHFFFAOYSA-N 441.842 4.849 0 40 IJAB O=C(Nc1ccccc1)c1ccc(CSc2nnc(NC[C@@H]3CCCO3)s2)cc1 9376164 HHMMOPRNHUDTAK-SFHVURJKSA-N 426.567 4.674 0 40 IJAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)on1 9532501 RWULLBXPAXEAED-UHFFFAOYSA-N 436.541 4.778 0 40 IJAB CCC(=O)c1cc(Br)ccc1OCC(=O)N(C)Cc1c(F)cccc1Cl 9545087 FDQTXKYDZOZQOS-UHFFFAOYSA-N 442.712 4.872 0 40 IJAB O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21 9569252 DFEFXHCMMQBARM-UHFFFAOYSA-N 432.501 4.827 0 40 IJAB O=C(NCc1ccc(Cl)cc1)/C(=C/c1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1 9631109 LUNQJPOVLRWOMG-CPNJWEJPSA-N 445.906 4.845 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(CSc3nnc(C4CC4)n3C3CC3)[nH]c(=O)c12 9712295 UTIKVVRGXCIICQ-NSHDSACASA-N 429.615 4.978 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2c[nH]c3ccccc23)cs1 9779360 IMUACHNBPPDQBW-UHFFFAOYSA-N 433.533 4.790 0 40 IJAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccccc3C)c3ccc(OC)cc3c2=O)cc1 9859037 PYKOQGNNTPBARX-UHFFFAOYSA-N 447.556 4.762 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 10328516 VTWGZIKYJIDDKD-LLVKDONJSA-N 435.760 4.748 0 40 IJAB C[C@H]1CCCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)C1 10541763 KVCSVWPZYWGZGM-HJPURHCSSA-N 428.985 4.986 0 40 IJAB O=C(NC1CC1)[C@H](Sc1nnc(-c2ccc(Br)cc2)o1)c1ccc(F)cc1 11475191 RXRBUNDGWAOJRV-MRXNPFEDSA-N 448.317 4.750 0 40 IJAB O=C1Nc2ccc(Br)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12 11990377 HGFLNNYLVXKBDN-REWPJTCUSA-N 446.304 4.798 0 40 IJAB O=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1cc(C(F)(F)F)ccc1Cl 12601597 FTRCZKINVHAGEO-UHFFFAOYSA-N 428.215 4.584 0 40 IJAB CCCOc1c(Cl)cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1OCC 12880778 ZOJQGUJPDZNJHW-UHFFFAOYSA-N 430.932 4.584 0 40 IJAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 13120029 HMHLDYJYKYOIMH-AREMUKBSSA-N 440.543 4.535 0 40 IJAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1 13502158 OWEUUYSRUXBUBA-DEOSSOPVSA-N 431.536 4.816 0 40 IJAB CC(C)CC(=O)Nc1ccc(-c2ccc(NC(=O)CC(C)C)c(C(=O)O)c2)cc1C(=O)O 13895712 PPWUHFXTBMKCNX-UHFFFAOYSA-N 440.496 4.719 0 40 IJAB COc1ccc(F)cc1C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1 14846172 ILZWVAMWYUAAOC-UHFFFAOYSA-N 427.497 4.973 0 40 IJAB CCOc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)cc4OC)csc3n2)cc1 16838857 OVEKTQUVDOXQPW-UHFFFAOYSA-N 437.521 4.660 0 40 IJAB Cn1c(SCC(=O)Nc2cccc(F)c2)nc2c(-c3ccccc3)csc2c1=O 16845010 CRGUUSJPICYMIO-UHFFFAOYSA-N 425.510 4.532 0 40 IJAB Cc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)on1 19122983 OTDPZCAYUQJHFJ-UHFFFAOYSA-N 441.482 4.558 0 40 IJAB O=C(Cc1ccc(Cl)cc1)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376511 FYKSCHQKANDHRE-UHFFFAOYSA-N 432.911 4.887 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccc2)C1 19448837 IHAIBKLFCFXLSK-NDEPHWFRSA-N 441.575 4.738 0 40 IJAB CCOc1ccc(Cc2ccc([C@@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)nc2)cc1 19688274 JPSZWTSETLSVRQ-OAQYLSRUSA-N 444.579 4.693 0 40 IJAB CCOc1cc2c(cc1CN1CCC[C@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCC2 19756121 FTFDFUONQOZFHF-DEOSSOPVSA-N 448.611 4.636 0 40 IJAB COc1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC 19807957 BTBCZXLAEONYQQ-UHFFFAOYSA-N 432.564 4.620 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 19946177 DQDXZMCQYFEHCF-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1Cl 20152932 SIBIJHSWOCJJRG-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 21453260 NFCCPHVIVNOJJB-UHFFFAOYSA-N 429.263 4.895 0 40 IJAB CCOc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 22274218 FXOBOJIKPVWYMP-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB CCc1ccccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22303076 CNPGOVVXRJLZAU-DEOSSOPVSA-N 448.588 4.638 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(C)cc2C)cc1 22430393 PDTLOWCOTGDMRO-UHFFFAOYSA-N 428.598 4.598 0 40 IJAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N(Cc1ccc(F)cc1)C1CC1 22471663 RNQCGFDGRIFSKY-UHFFFAOYSA-N 429.495 4.946 0 40 IJAB O=C(CSc1nnc2n1CCCCC2)N1c2ccccc2SC[C@H]1c1ccccc1 24977844 ZNTDWQFPALHDCM-IBGZPJMESA-N 436.606 4.977 0 40 IJAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cn(Cc2ccccc2)c2ccccc12 25458359 REPBKLUUAVXFMY-XMMPIXPASA-N 445.588 4.554 0 40 IJAB O=C(CSc1nc2ccccc2[nH]1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 26847512 UNYLLKYYSNQTGK-UHFFFAOYSA-N 439.928 4.550 0 40 IJAB COc1ccccc1-c1cnn2c1N=C(O)C[C@@H]2C(=O)Nc1ccccc1C(F)(F)F 35684767 PXBOCLOCIWQVHA-MRXNPFEDSA-N 430.386 4.749 0 40 IJAB O=C(O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl 40287369 XOFCORYPDQIUQJ-SFHVURJKSA-N 431.279 4.594 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1 40717845 HXMIGARWPJMXAA-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB O=c1ccc(-c2ccccc2Cl)nn1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1 96322875 BIGMBWSFCMSHOM-UHFFFAOYSA-N 448.788 4.561 0 40 IJAB CCOc1cccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1 219164885 GCPXHIDKAWTVMM-UHFFFAOYSA-N 442.924 4.553 0 40 IJAB CCCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881577 FRUARPLMTWKCDK-QGZVFWFLSA-N 434.939 4.582 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NCCC2=CCCCC2)cc1 222987853 PTFSZRQOLCBUPN-OAQYLSRUSA-N 434.580 4.662 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 223133982 OWCCXWWYGNIYRL-IBGZPJMESA-N 430.589 4.701 0 40 IJAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223489729 ATWMCFPLVZLJGC-BJKOFHAPSA-N 425.561 4.748 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 223574394 QWGNPOQSJPVQBU-HXUWFJFHSA-N 446.613 4.532 0 40 IJAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)c1 224230069 PXULYZBKMMYOTE-DNQXCXABSA-N 425.561 4.812 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1 224556874 OBOQLCTYQVZLBA-NRFANRHFSA-N 449.016 4.774 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c1 224569142 QACYMQVTJCTPTE-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224846706 TVYCYLGWXGKVLY-AWEZNQCLSA-N 425.331 4.619 0 40 IJAB Cc1ccccc1CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224957288 DYCDWAKWLJBFBB-SANMLTNESA-N 446.566 4.841 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1 225096947 NSSBVSGLKBFOIZ-VWLOTQADSA-N 436.596 4.939 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 225176158 COJMAHBXQDCIAK-BWAHOGKJSA-N 437.499 4.983 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 225234679 QPUAYTJACTUXBX-RBUKOAKNSA-N 436.527 4.690 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 225279474 HNFNLIFVHJVGKE-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)c(C)c1C 225321546 FRZMRZZMWHNPEL-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(C)=O 225651170 MUYPONYCOUUYOD-UHFFFAOYSA-N 428.535 4.960 0 40 IJAB O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CC[C@H](N2CCc3ccccc3C2)C1 225685847 NGZKVYPFHCITHB-IBGZPJMESA-N 436.905 4.951 0 40 IJAB CS(=O)(=O)N[C@H](CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1 225947596 PSRQCRUHNVMLOJ-HXUWFJFHSA-N 444.553 4.596 0 40 IJAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NC3CCCCC3)n2)CC1 226008297 DWEYZYFIUPTIOW-SFHVURJKSA-N 430.666 4.711 0 40 IJAB OCCCn1cc(CN2CCO[C@H](c3cccc(-c4cccc(F)c4)n3)C2)c2ccccc21 257205105 AXRMZYIUMLRAEM-MHZLTWQESA-N 445.538 4.798 0 40 IJAB CN(CCCc1nc(N2CCCC[C@H]2Cc2ccccc2)ncc1C(=O)O)c1ccccc1 257284116 PBHBXVDOOKQEHI-QHCPKHFHSA-N 444.579 4.845 0 40 IJAB Cc1ccc(F)cc1NC(=O)CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12 257301761 RZVSFTSKFBVEBF-MRXNPFEDSA-N 426.513 4.693 0 40 IJAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)c1 260917227 CTGSFYFGLPFXOY-HXUWFJFHSA-N 448.588 4.556 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1NC(=O)c1ccccc1C 408558548 JQPWNNZORVIRCE-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cc(C)cc(C)c3)S(C)(=O)=O)ccc21 408609553 PCMZVOUZPSUFER-UHFFFAOYSA-N 449.576 4.836 0 40 IJAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408685093 OOYRXPYVCNUJHN-FUHWJXTLSA-N 443.330 4.892 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C(C)C)cc1 408703924 WAROIQCHJHKYHS-UHFFFAOYSA-N 430.570 4.636 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1cccc(F)c1 409234587 NYQFPDXQBQDRBL-YBFXNURJSA-N 440.427 4.900 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 409348862 SWBALWVSOSUKPC-UHFFFAOYSA-N 446.370 4.694 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccnn1C(C)C)c1cn(CCC(C)C)c3cccc(c13)N2 524730691 STJPWDJLDIAFOT-XMMPIXPASA-N 445.567 4.665 0 40 IJAB biogenic Cc1ccccc1-c1cccc([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c1 591690623 KKKDNZJEXNQUSW-HSZRJFAPSA-N 425.492 4.670 0 40 IJAB O=C(N[C@@H](C(=O)NC[C@@H]1CSc2ccccc21)c1ccccc1)OCc1ccccc1 1641333650 MYFXVHPUEQMNQE-NFBKMPQASA-N 432.545 4.660 0 40 IJAB COc1ccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1Cn1nc(C)cc1C 2037844236 QBUJWSGIZOJDGS-YAASGTTKSA-N 439.600 4.718 0 40 IJAB O=C(c1ccccc1)c1ccc(NC(=O)c2ccccc2I)cc1 670454 JOHQSIRMHBNCNO-UHFFFAOYSA-N 427.241 4.775 0 40 IJAB COc1ccc(C(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)cc1 916231 OVDSAZUOGZXBBJ-UHFFFAOYSA-N 445.544 4.889 0 40 IJAB Cc1ccccc1CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)c1ccncc1 1366524 MGOSSUNIYSLJTG-UHFFFAOYSA-N 425.532 4.733 0 40 IJAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)cc1 2211719 YCZVNEFQMYOHIW-DEOSSOPVSA-N 448.563 4.859 0 40 IJAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OCCC)c3nc4ccccc4nc32)cc1 2420514 BLHIVDQSTMNLHM-UHFFFAOYSA-N 446.507 4.680 0 40 IJAB Cc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3012290 NACIKNXBWVJMMQ-DNVCBOLYSA-N 444.413 4.833 0 40 IJAB Cc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 3012293 NACIKNXBWVJMMQ-BEFAXECRSA-N 444.413 4.833 0 40 IJAB CC(=O)c1ccccc1OCCSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 3504334 HQNDFXRWYMMTDJ-INIZCTEOSA-N 429.567 4.559 0 40 IJAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(OCC)cc(OCC)c2)cc1 4090924 PAZWOUFIRDTUKY-UHFFFAOYSA-N 444.553 4.568 0 40 IJAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3C[C@@H](C)O[C@H](C)C3)o2)cc1 8844577 AXIBNHGLXOYOHJ-HZPDHXFCSA-N 446.956 4.750 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1c1nncs1 9209468 WVGGFTJZUWWGOR-HNNXBMFYSA-N 430.272 4.701 0 40 IJAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9283592 ITMRLWWSBLPSMT-VIFPVBQESA-N 430.839 4.867 0 40 IJAB Cc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)c3c2NC(=O)C[C@H]3c2ccc(O)cc2)n1 9410322 NXVKZNJSNBKFSJ-IBGZPJMESA-N 445.910 4.779 0 40 IJAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)NC[C@H]3CCCO3)nc2-c2ccc(C)cc2)cc1 9516717 RNSSLXLVIQPNDP-WIYYLYMNSA-N 448.592 4.598 0 40 IJAB O=C(CCc1ccccc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 9569444 AWCNSIFMADGHDU-UHFFFAOYSA-N 438.524 4.539 0 40 IJAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(NC(=O)c2cccs2)c1 9578240 XQOBXQHRSWJRRR-UHFFFAOYSA-N 447.560 4.557 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)COc3cccc(C(=O)NCc4ccccc4)c3)c2C)no1 9783186 DSUAMEBXRRNRMO-UHFFFAOYSA-N 443.503 4.582 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCCc5ccccc54)o3)cc2C1 9950982 OFZSJTJPVTZYRI-AWEZNQCLSA-N 425.579 4.994 0 40 IJAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 10218558 IZIXZVRFNKHNLY-UHFFFAOYSA-N 433.533 4.731 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)c1 12181779 YBEIAYKDEWOMIP-JYAXBFRTSA-N 446.542 4.505 0 40 IJAB COc1cccc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(C)cc3)cs2)c1OC 12441883 YLQHQKWDSMKAQH-UHFFFAOYSA-N 434.521 4.882 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C(C)(C)Oc1ccc(Cl)cc1 12853074 PXXAVUMFPGEYGD-UHFFFAOYSA-N 448.350 4.826 0 40 IJAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)CC(=O)Nc4cccc(F)c4)cc3)o2)c1 12933167 CTTVXNBALIRCDR-UHFFFAOYSA-N 444.466 4.562 0 40 IJAB COc1cccc(-c2nc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)cs2)c1OC 13000545 LGBILWTWIGQYLL-UHFFFAOYSA-N 446.912 4.894 0 40 IJAB C[C@H](OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)c1ccc(Br)cc1 13015538 PBTIHAXQSFTANW-ZDUSSCGKSA-N 446.322 4.913 0 40 IJAB CCC1=CO[C@@](CC)([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)CC1 13511953 SCQXXMAARAHUFR-TUGCOKMYSA-N 432.520 4.618 0 40 IJAB COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3nc(NC(=O)c4ccco4)nc3N2)cc1 13811071 NMAKJCSTXJIZLA-MOPGFXCFSA-N 449.898 4.932 0 40 IJAB CCOC(=O)c1ccc(NC(=O)Cn2c(-c3nnc(CC(C)C)o3)cc3ccccc32)cc1 15881577 QAACUOWLEVTPML-UHFFFAOYSA-N 446.507 4.705 0 40 IJAB COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)ccc2c1=O 16643674 JZILJIIKRYDJKB-UHFFFAOYSA-N 425.554 4.645 0 40 IJAB CCOc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccccc1F 16688717 MTBGZUKMRKLNOP-UHFFFAOYSA-N 439.369 4.607 0 40 IJAB COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)c1 17207146 CYDSREMGKXVYJM-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB CCCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(Cc2cccc(C)n2)C1 19503559 RDAIIKONXRQEEB-NDEPHWFRSA-N 442.607 4.803 0 40 IJAB COc1cccc(CN2CCC([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)c1 19564859 WIIBSUYCQLPQBZ-VWLOTQADSA-N 433.527 4.613 0 40 IJAB COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1 20412039 XGBRBSVMDBAUNA-UHFFFAOYSA-N 434.448 4.538 0 40 IJAB COc1ccccc1C(=O)Nc1nc2c(s1)Cc1c(Br)ccc(OC)c1-2 20439904 CDVSUYSQMQGNCJ-UHFFFAOYSA-N 431.311 4.746 0 40 IJAB O=C(NCCCc1ccccc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20486880 XVCXJTSWSBAOPB-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)SCC(O)=N2 20723220 VRVVCZNWFFUWLX-JOCHJYFZSA-N 443.532 4.974 0 40 IJAB CCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)n2c1nc1ccccc12 21005921 LGWPNKLLLOBKAL-GOSISDBHSA-N 430.430 4.772 0 40 IJAB CCOc1ccc(NC(=O)COC(=O)c2ccc(-c3ccccc3F)o2)cc1OCC 21594351 MTCFUTISMJMBAN-UHFFFAOYSA-N 427.428 4.679 0 40 IJAB O=C(NCc1ccc(-c2ccc(F)cc2)o1)c1ccc(-n2cnc3ccccc3c2=O)cc1 23186837 OERDMTNIACMAEW-UHFFFAOYSA-N 439.446 4.715 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(NC(=O)c3ccco3)s2)c1 23699054 DMOWHZLNKNSSMW-MRXNPFEDSA-N 426.494 4.588 0 40 IJAB COC(=O)c1cn(CC(=O)N(Cc2cccs2)Cc2ccccc2OC)c2ccccc12 26368550 ROOQWCROJDQSCC-UHFFFAOYSA-N 448.544 4.727 0 40 IJAB O=C(Nc1ccccc1)Nc1ccc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)cc1 26675920 AKAPPMGKUCZELV-QFIPXVFZSA-N 429.476 4.507 0 40 IJAB Cc1cc(C(=O)Nc2ncc(Br)s2)c2c(C)nn(-c3ccccc3)c2n1 27934338 ICPZDIMOCNGIBI-UHFFFAOYSA-N 428.315 4.509 0 40 IJAB COc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC(C)C 32071985 HOIHZIOGPONFTJ-AWEZNQCLSA-N 427.892 4.544 0 40 IJAB COc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H](C)Oc4ccc(F)cc4)cc3)n2)cc1 32624043 HEIVPSBZLREPSJ-OAHLLOKOSA-N 433.439 4.957 0 40 IJAB CN1c2ccc(C(=O)Nc3cccc(Br)c3)cc2-c2ccccc2S1(=O)=O 33088647 DCNJCBVUNNAXFB-UHFFFAOYSA-N 443.322 4.507 0 40 IJAB O=C(CCCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(CN2CCCCC2)cc1 33223174 UAGWLAWSRLVOFG-UHFFFAOYSA-N 436.531 4.501 0 40 IJAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 34834139 SWDYQAMSUQNXAD-VCHYOVAHSA-N 447.896 4.531 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)cc1Cl 38486977 RSQJDUURGBBHJV-UHFFFAOYSA-N 448.939 4.737 0 40 IJAB CCN(Cc1ccc(Br)s1)C(=O)Cc1c(C)nn(-c2ccccc2)c1C 58014109 HXKWDWYRUZRMQP-UHFFFAOYSA-N 432.387 4.904 0 40 IJAB O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 58058874 XTERIAFJBSVYRH-UHFFFAOYSA-N 432.954 4.872 0 40 IJAB CN(C)c1nc2sc(C(=O)NCC3(c4cccc(Cl)c4)CCOCC3)cc2s1 65429346 HRLCHIYQCCTTKO-UHFFFAOYSA-N 436.002 4.555 0 40 IJAB COc1ccc(Cc2cc(C)nc([C@@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)c2)cc1 72354020 RHZVVERECWCXFG-OAQYLSRUSA-N 444.579 4.611 0 40 IJAB Cc1nc(Nc2cccc([C@@H]3CCCN3C(=O)COc3ccc(F)cc3)n2)sc1C 72375605 NJVLIRNNELOBBU-IBGZPJMESA-N 426.517 4.780 0 40 IJAB O=C(Nc1ccc2cc[nH]c2c1)[C@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2 72401222 CKGQXHUMUFHAOR-GBXCKJPGSA-N 443.547 4.838 0 40 IJAB CC(C)Cn1ccc2cc(NC(=O)NCc3ccccc3CN3CCC(O)CC3)ccc21 79019645 POFAIYHFGRWACG-UHFFFAOYSA-N 434.584 4.576 0 40 IJAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OC)cc2)cc1 79192209 FQGFKWJTQCGTME-GOSISDBHSA-N 444.439 4.624 0 40 IJAB biogenic COC(=O)c1nc(NC(=O)CCc2ncc(-c3ccccc3)o2)sc1-c1ccccc1 79474712 PUVXPKBVFTWDIQ-UHFFFAOYSA-N 433.489 4.823 0 40 IJAB Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2c(C)cc(=O)oc2c1 100762553 JKYQGNQJXKZSKU-CALCHBBNSA-N 429.513 4.646 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccc([C@@H](O)c2ccsc2)s1 207966514 BJCBESKRGVOUSQ-SFHVURJKSA-N 428.362 4.893 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)Oc1cccc2ccccc12)c1ccc(S(C)(=O)=O)cc1 219341234 VBKUXAAFCILFMK-FCHUYYIVSA-N 425.550 4.668 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSC(C)(C)C 219479220 NHVRRPFHCCHXHB-UHFFFAOYSA-N 446.638 4.634 0 40 IJAB CC[C@H](C(=O)Nc1cccc(Cl)c1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222503691 QYLTYJAOFNRNLS-QGZVFWFLSA-N 433.332 4.624 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccncc1 223334233 OCRABVIAZRGHFI-BJKOFHAPSA-N 443.576 4.709 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224724131 ZAYYWFYYGVMOSA-NRFANRHFSA-N 436.596 4.802 0 40 IJAB Cc1cccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224983346 JZBSKKPICZZBIX-AREMUKBSSA-N 446.566 4.841 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 225455300 XIXFILZKJNYILR-INIZCTEOSA-N 436.980 4.654 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225481683 DZYUXCBZOIHYKY-XMSQKQJNSA-N 430.976 4.749 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225575412 PCURLYQPQFNLFI-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(=O)N(C)C)CCN(C(=O)c2ccncc2)CC1 257201175 AGQGBLSBPKCSCM-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cccc(O)n4)CC3)C[C@@H]21 257299070 ROQMOWZLTIEDFT-LAUBAEHRSA-N 442.943 4.612 0 40 IJAB Cn1cc(-c2cc(C(=O)N3CCC[C@@H](Cc4cccc5cccnc45)CC3)ccn2)cn1 257300526 RUPOSSSTTLHMSI-LJQANCHMSA-N 425.536 4.515 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)c3cc(C)ccc3C)c2)cc1 260507313 JJAYUAASKAXGQK-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NC3CCCCC3)n2)C1 260714978 KXHZMCSHNSGAPO-ROUUACIJSA-N 430.666 4.568 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2cc(C)ccc2C)N[C@@H]1c1ccccc1 408988464 IAQGMJZQINWIOG-JOCHJYFZSA-N 437.565 4.513 0 40 IJAB CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409237688 KWZOIAKDRAHDSA-UHFFFAOYSA-N 432.973 4.836 0 40 IJAB C[C@@]1(O)CCN(Cc2ccccc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 514289588 LUWZPVOENTUYIW-QNWVGRARSA-N 433.017 4.775 0 40 IJAB biogenic,in-vitro Cc1cc(Br)cn2c(CNC[C@@H]3CCN(c4ccc(Cl)cc4)C3)cnc12 1657007921 SOMVTAHCCZXYHN-HNNXBMFYSA-N 433.781 4.675 0 40 IJAB Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1C 931850 QXFZFLKTDARSFM-UHFFFAOYSA-N 445.588 4.857 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1C 1096559 ZLXYUKDSGKLABB-UHFFFAOYSA-N 427.397 4.738 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 1255655 JXVUXFANDCIWRU-UHFFFAOYSA-N 437.487 4.749 0 40 IJAB O=C(COC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1)NCc1ccccc1 1781889 MBIWALDDWSTKCZ-NTCAYCPXSA-N 435.907 4.792 0 40 IJAB COc1cccc(-c2nc(C(=O)NC[C@@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)c1 2117188 GQBMNFMNFIEWBD-XMMPIXPASA-N 437.499 4.855 0 40 IJAB biogenic CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCC[C@H](C)C3)c2cc1OC 2225443 DWAKLUDXVLDNHY-INIZCTEOSA-N 437.540 4.958 0 40 IJAB CCCCNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2292354 PPKJHFKLOQNTRI-UHFFFAOYSA-N 427.430 4.705 0 40 IJAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2309498 ZTWPZFHRGYWZSE-OZYPNJIESA-N 429.536 4.711 0 40 IJAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)sc21 2415531 QQZNOELPBISUIS-UHFFFAOYSA-N 434.540 4.805 0 40 IJAB CCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 5458542 MNUBULQALPTXLU-ZBPFRAERSA-N 430.585 4.552 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C 8651304 DDFRPOJKQRXGCP-UHFFFAOYSA-N 428.533 4.788 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1nnsc1[S@@](=O)c1ccc(Cl)cc1 8762757 JWPKOCFCZMUKFU-HHHXNRCGSA-N 431.848 4.629 0 40 IJAB CCOC(=O)c1sc2nc3c(cc2c1NC(=O)Oc1ccccc1)COC(C)(C)C3 8990731 UOPTWSLNXQLJDE-UHFFFAOYSA-N 426.494 4.935 0 40 IJAB Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3c(C)[nH]c4ccccc34)[C@@H]2C1=O 9281458 YPXKOARMYJJBTQ-GVAUOCQISA-N 437.499 4.836 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OC 9347723 MJTVFPRTIJAPFI-XMMPIXPASA-N 441.483 4.864 0 40 IJAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc(Cl)cc1 9366314 KFYKKMBZNMHDHW-UHFFFAOYSA-N 444.969 4.515 0 40 IJAB COc1ccc(COc2ccc(-c3nc(N)ncc3-c3ccccc3OC)c(O)c2)cc1 9410048 GEFRBUPHFGPAAY-UHFFFAOYSA-N 429.476 4.695 0 40 IJAB biogenic COc1ccc(C)cc1NC(=O)COc1ccc(Br)cc1Br 9985846 UJVQTYFNVJCXDK-UHFFFAOYSA-N 429.108 4.546 0 40 IJAB O=C(CNc1ccccc1N1CCCC1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 10037676 LTYTUEKVWVCQKD-VWLOTQADSA-N 433.939 4.785 0 40 IJAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 11905210 HYRBEVBGSPPBEM-FQEVSTJZSA-N 440.341 4.671 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)c1 12172979 VXDKPRWXBMKDFN-UHFFFAOYSA-N 440.308 4.791 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2cccc(Br)c2)c1 12342268 QBPUADFJFRERPD-UHFFFAOYSA-N 434.293 4.709 0 40 IJAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 12592099 ZSWWCBCJBWRTPH-QGZVFWFLSA-N 444.564 4.515 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)c2ccccc12 12729611 SQVQWCIGROJYJU-UHFFFAOYSA-N 436.939 4.670 0 40 IJAB Cc1ccccc1C(=O)NCC(=O)Nc1ncc(Cc2c(Cl)cccc2Cl)s1 12778161 PIVURKBDMPBVIO-UHFFFAOYSA-N 434.348 4.718 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)c3ccccc3I)cc2)cs1 12985470 BJVBTXLFGMWSOO-UHFFFAOYSA-N 448.329 4.696 0 40 IJAB CCc1ccccc1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 12986916 TYCNMFKFBJWPCO-HHHXNRCGSA-N 430.548 4.852 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)n2)cc1 13114258 ROBLWHRJXVOZMW-UHFFFAOYSA-N 442.523 4.601 0 40 IJAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccccc3)[C@@H]2c2ccccc2OC)cc1 13119972 ANNBJBDAUUOBHP-RDGATRHJSA-N 430.504 4.827 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccoc2C)cc1 13512249 KTKXZJHFZCVCST-UHFFFAOYSA-N 438.484 4.714 0 40 IJAB Cc1c(S(=O)(=O)c2ccccc2)c(NC(=O)c2cccnc2Cl)n(C(C)C)c1C 13686007 NWLUXCUNPMTPOK-UHFFFAOYSA-N 431.945 4.819 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 14401398 CJTLJEIDABIQDS-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB Cc1c(Cl)cccc1-n1c(S[C@@H](C)C(=O)NCC(C)C)nnc1-c1ccncc1 16052987 KPUIEXXHXSTXJS-HNNXBMFYSA-N 429.977 4.544 0 40 IJAB COc1cc(C2SCCS2)ccc1OS(=O)(=O)c1ccccc1Br 16085730 GZVPSYYWVVWJEV-UHFFFAOYSA-N 447.397 4.704 0 40 IJAB O=c1/c(=C\c2cccc(Oc3ccccc3)c2)sc2nc(/C=C/c3cccs3)nn12 16779434 OMQDTPQPUFZEBH-POQLEOJZSA-N 429.526 4.723 0 40 IJAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)Cc4ccccc4)ccc3O)nc2c1 17097573 LDDKBSWMJLOLDI-UHFFFAOYSA-N 431.517 4.873 0 40 IJAB Cc1cccc2[nH]c(C(=O)N3CCC(c4nc5cnccn5c4NC(C)(C)C)CC3)cc12 19236666 IZUDIYNHIILXPQ-UHFFFAOYSA-N 430.556 4.749 0 40 IJAB COc1cc(NC(=S)NC(=O)c2cccc3ccccc23)ccc1-c1ccc(CO)o1 20152242 PHRTUUUHCCJZHB-UHFFFAOYSA-N 432.501 4.728 0 40 IJAB CC(C)c1ccc(-c2nc(CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)cs2)cc1 21624952 WRJLHXZZXYMEBH-AWEZNQCLSA-N 449.623 4.586 0 40 IJAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(F)cc1F 21757255 XGWCFKUIBZEZLX-UHFFFAOYSA-N 444.507 4.603 0 40 IJAB CN(Cc1nc(O)c2cc(Br)cc(Br)c2n1)C1CCCCC1 21822156 VYERNELSUHTBBC-UHFFFAOYSA-N 429.156 4.625 0 40 IJAB Cc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2c(=O)n1-c1ccc(Cl)cc1 22500030 NOPDCRHSEAMGFJ-UHFFFAOYSA-N 448.866 4.720 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(F)cc3F)cc2)cc1 33680081 ZUSLNPFKDONMTK-UHFFFAOYSA-N 430.476 4.645 0 40 IJAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1 38854386 FEXFLAADQDCJKY-UHFFFAOYSA-N 448.394 4.982 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)S[C@H](C)c1nc(N)nc(Nc2ccccc2)n1 40018162 UHKQLUGNULTMOV-KGLIPLIRSA-N 442.976 4.981 0 40 IJAB CCN(CC)C(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 46073680 KMCGHJGDTOCHDN-UHFFFAOYSA-N 446.594 4.607 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 57425432 KPOSKKYQQJUOQW-UHFFFAOYSA-N 435.574 4.854 0 40 IJAB CCCC[C@@H](CC)Cn1c(SCCS(C)(=O)=O)nnc1-c1ccc(Cl)cc1 62582255 XDIXHELWIZDESE-OAHLLOKOSA-N 430.039 4.952 0 40 IJAB Cc1ccc(-c2nc3c4ccccc4n(CC(=O)c4ccccc4Cl)c(=O)n3n2)cc1 64977885 YXXVEJSITUYVLY-UHFFFAOYSA-N 428.879 4.556 0 40 IJAB O=C(CSc1nccn2nc(-c3cccs3)cc12)NCCc1ccc(Cl)cc1 67290167 RPTGNJHKWBTKDF-UHFFFAOYSA-N 428.970 4.562 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1 95451217 JAMWSSANMSMGEJ-VQIMIIECSA-N 432.854 4.540 0 40 IJAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@H](c1ccccc1)c1cccs1 102532363 UQGVRUUVPVDYBT-HFZDXXHNSA-N 448.588 4.952 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@@H]1c1ccccc1OCC 107832572 QNIAPJQIRBNERX-JOCHJYFZSA-N 440.565 4.865 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223040037 SMTOPMSWKNAJNY-JOCHJYFZSA-N 449.016 4.561 0 40 IJAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 223110045 OWNZSULDNKZEIY-XZOQPEGZSA-N 446.576 4.876 0 40 IJAB COC(=O)c1cc(S(=O)(=O)Nc2cccc(OCCc3ccccc3)c2)ccc1Cl 223834685 QZKSCVMZZHPDFT-UHFFFAOYSA-N 445.924 4.549 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223891534 SJFVEDFLADNWJS-IBGZPJMESA-N 448.538 4.834 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1NC(=O)C(C)C 224085665 KTJLVJVKRVRUEX-GOTSBHOMSA-N 447.608 4.809 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c1 224177450 OUXIOQSHOAFEDF-SFHVURJKSA-N 440.540 4.759 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224363941 CEKDTJCTKBJYHZ-NRFANRHFSA-N 446.950 4.724 0 40 IJAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1cccc(C)c1 224387586 YPHFIHFORFDZOY-UHFFFAOYSA-N 444.575 4.931 0 40 IJAB Cc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1 224724129 MJFKABAXMJPGNZ-SFHVURJKSA-N 445.401 4.632 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 225166717 KJZJENMLOPWFQK-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 225244024 DLNSCEQUOMVZSL-QFIPXVFZSA-N 430.976 4.669 0 40 IJAB Fc1ccc(CCCNC(=S)Nc2nc(N3CCCCC3)cc(C(F)(F)F)n2)cc1 225969515 GAONOLHGGUEDDA-UHFFFAOYSA-N 441.498 4.544 0 40 IJAB Cn1nc([C@@H]2CN(C(=O)CCC3CCCC3)CCO2)cc1CCOc1ccc(Cl)cc1 257289831 QAJJHXGXKJSJNU-QHCPKHFHSA-N 445.991 4.565 0 40 IJAB CCN(Cc1ccc(C(=O)N[C@H](C)c2ccccc2C)cc1)S(=O)(=O)c1ccccc1 260561498 HMNVAQSXLYTSCU-HXUWFJFHSA-N 436.577 4.697 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Br)cc1O 260759536 GSIBPCPCVMZKCW-CNOZUTPLSA-N 434.359 4.538 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1C 260793199 LNNRUZDPLGZTTA-QGZVFWFLSA-N 436.533 4.996 0 40 IJAB COc1cc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc(OC)c1OC 408562849 FXSXHDCBKAPHEF-UHFFFAOYSA-N 430.353 4.682 0 40 IJAB CNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1C 408601751 HAXUIFHPUKILLX-UHFFFAOYSA-N 430.913 4.601 0 40 IJAB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1 408661045 CRCFBGHKJDQLHY-UHFFFAOYSA-N 436.895 4.967 0 40 IJAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3N3CCC(C)CC3)CC2=O)cc1 408706738 CWKKYOYZSFQYCT-HXUWFJFHSA-N 435.568 4.703 0 40 IJAB C[C@H]1CCCC[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 409001843 LCKIRZQDSOAUIG-ANJVHQHFSA-N 433.552 4.700 0 40 IJAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@@H](C)Oc1ccccc1Cl 409170260 UIHMQSJHGQMAOE-ZMSDIMECSA-N 437.009 4.878 0 40 IJAB COc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1C(C)C 409234950 BFYHHVBJPNMJMZ-KEBDBYFISA-N 442.512 4.941 0 40 IJAB O=C(CCc1nc(O)c2c3c(sc2n1)CCC3)Nc1nc2c(s1)CCCCCC2 516184930 AKJHTUJWPYBMRE-UHFFFAOYSA-N 428.583 4.572 0 40 IJAB CCOc1c(OC)cc(CN(Cc2c(C)noc2C)Cc2c(C)noc2C)cc1OC 537618599 FNTUNRNMHIGGQX-UHFFFAOYSA-N 429.517 4.515 0 40 IJAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3ccccn3)ccc21 643579379 VOFIFNSRHXBYHN-UHFFFAOYSA-N 436.600 4.539 0 40 IJAB O=S(=O)(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2F)CC1 630144 ICVNBQFRVJVARB-UHFFFAOYSA-N 430.932 4.657 0 40 IJAB COC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccccc4F)ccc3c2=O)cc1 1448099 JOWUUJUNPULJNE-UHFFFAOYSA-N 434.375 4.730 0 40 IJAB biogenic CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1 1774649 PSZMVNBKOWOGNH-QGZVFWFLSA-N 426.465 4.549 0 40 IJAB Cc1c(C)c2ccc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c(C)c2oc1=O 2149510 PBJHDZYMWMUFHK-NRFANRHFSA-N 437.492 4.575 0 40 IJAB biogenic O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1c1nncs1 2410073 NPOJVJXWIXFTBP-HNNXBMFYSA-N 430.272 4.701 0 40 IJAB Cn1nc(C(=O)Nc2ccc(Nc3ccc(Cl)nn3)cc2)c(Cl)c1C(F)(F)F 2780652 QGSZCAGOWSVTHS-UHFFFAOYSA-N 431.205 4.532 0 40 IJAB COc1ccccc1NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 3248687 YSEZVXCSNGXDTC-UHFFFAOYSA-N 434.517 4.870 0 40 IJAB CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1 4059407 JBSVYCGYUBWQOA-UHFFFAOYSA-N 428.577 4.740 0 40 IJAB Cc1ccc(OCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 4903588 CLWNZAUUNSQBRZ-QFIPXVFZSA-N 425.532 4.940 0 40 IJAB C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1 8722327 XAEPHGUQAHDLDA-JTGMDOEWSA-N 434.517 4.939 0 40 IJAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 8766944 DEUGMTQAEDGVLM-INIZCTEOSA-N 441.578 4.626 0 40 IJAB COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1cc(C)ccc1O2 8961305 UMVYLQPOBFKEEH-UHFFFAOYSA-N 438.505 4.779 0 40 IJAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc2ccccc2c1 9142284 RCTLCIPCNXYLBY-UHFFFAOYSA-N 447.589 4.544 0 40 IJAB Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1c(Cl)cccc1C(F)(F)F 9201784 ROEQKADJQNKYDA-UHFFFAOYSA-N 426.851 4.667 0 40 IJAB CCCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)nc2cc(Cl)ccc2c1=O 9398840 ZWRBRHABRAOLSA-LSDHHAIUSA-N 429.973 4.818 0 40 IJAB COc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)c1 9612073 PMAJJWRGHROGIS-UHFFFAOYSA-N 444.560 4.698 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9641713 UKHZCOZZARJICE-UHFFFAOYSA-N 449.528 4.622 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 9666584 OHWFBBMUKIOCKI-UHFFFAOYSA-N 426.545 4.923 0 40 IJAB CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nnc1-c1ccoc1C 9835451 HTONVLUIAJGTDK-FQEVSTJZSA-N 438.578 4.926 0 40 IJAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc1 9855556 BLWPXIRKXSELQR-UHFFFAOYSA-N 440.499 4.578 0 40 IJAB Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)oc2c1 10003852 LQKLSXCBLLPBBO-UHFFFAOYSA-N 431.473 4.659 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1cccc(Cl)c1C)S(C)(=O)=O 10331655 KCSZHEFTVHRHMZ-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3CCCCCC3)nc3sc(C)c(C)c3c2=O)c1 11514778 VHRDPTRMSXRMRR-UHFFFAOYSA-N 441.622 4.867 0 40 IJAB COc1ccc(-c2nc(C(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(C)s2)cc1OC 11866030 RUJIUPPNSBPDJO-CQSZACIVSA-N 435.549 4.978 0 40 IJAB O=C(NCCCCOc1ccc(F)cc1)c1ccc(OCc2cn3ccccc3n2)cc1 12392946 QNEIHICTRXUBKA-UHFFFAOYSA-N 433.483 4.641 0 40 IJAB CC(C)(C)c1cc(CCC(=O)NCCc2cn3c(n2)CCCC3)cc(C(C)(C)C)c1O 12525440 YIXRIUJWZJNDJW-UHFFFAOYSA-N 425.617 4.812 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)CCc2ncc(-c3ccccc3Cl)o2)c(C)c1 12902642 YCSWUXBDQCYVHY-UHFFFAOYSA-N 425.916 4.608 0 40 IJAB Cc1ccc(SCCNC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1 13008426 YGDYVILKKGMZSK-UHFFFAOYSA-N 433.573 4.969 0 40 IJAB COc1ccc2ccc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)cc2c1 13071590 WZXSTSCSPIYMPU-UHFFFAOYSA-N 447.560 4.966 0 40 IJAB C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 13849560 AHEOXAGHKPXZAV-GFCCVEGCSA-N 437.352 4.993 0 40 IJAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1 14825742 VKUJDKRKZRHOLS-UHFFFAOYSA-N 429.958 4.959 0 40 IJAB O=C(OCC(=O)N(CCc1ccccc1)Cc1cccs1)c1ccc(Br)o1 15584257 GDDDFHDHENSKDS-UHFFFAOYSA-N 448.338 4.532 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1C 17095617 WNPZENFFHNOFTH-UHFFFAOYSA-N 427.751 4.855 0 40 IJAB Cc1cc(C)n2ncc(C(=O)N3CCC[C@H]3c3ccc(Cc4ccc(Cl)cc4)cn3)c2n1 19687866 WYQQAQKCPADBBI-QHCPKHFHSA-N 445.954 4.963 0 40 IJAB COc1ccc(CCCC(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2ccccc2)c(C)c1 19713786 NUIXMLBXCZHSTL-FTJBHMTQSA-N 448.607 4.899 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)cc1-c1ccc(CO)o1 20152332 NZCKVSODBTXGKH-UHFFFAOYSA-N 430.913 4.536 0 40 IJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20488294 ITFNINQBBONWKZ-QFIPXVFZSA-N 438.549 4.900 0 40 IJAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22082213 RMGPCIWEGVRHRW-UHFFFAOYSA-N 447.432 4.781 0 40 IJAB O=C(COC(=O)c1ccc(SCc2cscn2)cc1)Nc1cccc2ncccc12 22765647 PMCMHLURICVJDZ-UHFFFAOYSA-N 435.530 4.779 0 40 IJAB COc1cc(C(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)ccc1OC(F)F 22915469 AKLHDLQIOAMPGJ-UHFFFAOYSA-N 448.447 4.633 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3)C2=O)cc1Cl 35132597 LONHZFWGFLWPPA-LZYBPNLTSA-N 437.304 4.677 0 40 IJAB CC(C)C[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccccc1 44886454 DPDPABBTFPTVGM-KRWDZBQOSA-N 443.396 4.663 0 40 IJAB CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 51357542 CBFCLXVFVBOSIX-UHFFFAOYSA-N 447.535 4.877 0 40 IJAB O=C(NC1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1)c1cccs1 89799924 RBMPQSOZNYZAEA-UHFFFAOYSA-N 432.636 4.651 0 40 IJAB O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1 89809716 CIEIEZGKCANWSI-UHFFFAOYSA-N 446.391 4.605 0 40 IJAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 105023701 FVJNTGADSRRIBS-QYOFDKIESA-N 445.944 4.638 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)c(C)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 219109405 PKZLPOSMCMZSDW-RTWAWAEBSA-N 437.005 4.769 0 40 IJAB CCOc1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1OCC 219465764 NRKZJJHDLJFLJN-UHFFFAOYSA-N 432.520 4.694 0 40 IJAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 220373874 UZCHWJBVAAMNJG-UTKZUKDTSA-N 437.005 4.687 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 222935454 LFIOUSCTWJPZAX-HSZRJFAPSA-N 426.626 4.684 0 40 IJAB CNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 223292231 NKGLKYOVBWEVOE-NTEUORMPSA-N 442.924 4.692 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 223947622 UZHRCLKVHSGSLN-QHCPKHFHSA-N 442.625 4.901 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 224039218 SSDJHJWECWDZIT-SFHVURJKSA-N 430.976 4.831 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224256653 LBZZJSHUNGSMCD-NRFANRHFSA-N 430.976 4.588 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(F)cc1 224349320 OVKSGNLTJIDJLG-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 224395453 JYJJNGBTZHDGSW-NRFANRHFSA-N 446.950 4.724 0 40 IJAB Fc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1 224444008 DXCAGWZWHBPDGF-PKTZIBPZSA-N 429.524 4.643 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 224663445 WQMAUUZUJFJKHR-QGZVFWFLSA-N 434.939 4.580 0 40 IJAB CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(F)cc1 224765924 DHASSNXYFLFFMQ-VWLOTQADSA-N 432.539 4.533 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)[nH]1 224944702 FSNQEKHGTJKAQP-OALUTQOASA-N 427.371 4.966 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224976141 ITEIOXRITJUWON-MSOLQXFVSA-N 433.017 4.905 0 40 IJAB Cc1cc(NCCNC(=S)Nc2ccc(Oc3ccccc3)nn2)c2ccccc2n1 225221580 NTOCPONLSTUJES-UHFFFAOYSA-N 430.537 4.524 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1 225408044 SOWVGLOIIISVRF-PMACEKPBSA-N 440.584 4.529 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 225408423 MLOLPYGCPDAHIZ-PMACEKPBSA-N 442.625 4.651 0 40 IJAB CCOc1ccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1 225509733 LZVAXALIAFEXSV-MOHJPFBDSA-N 432.520 4.507 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1 225563604 SZTIUVUTWYEJGJ-AREMUKBSSA-N 428.576 4.622 0 40 IJAB Cc1cc(C)nc(Nc2cccc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)c2)n1 225915023 BPHQJXRXVWUFCX-UHFFFAOYSA-N 446.942 4.881 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(Cc2cnc(CC)nc2)CC1 257241648 HYXREQSBNGYGFE-UHFFFAOYSA-N 448.636 4.729 0 40 IJAB O=C(c1ccnc(-c2cncnc2)c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257302243 SCCIEDZLYUNNKK-JOCHJYFZSA-N 442.910 4.626 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC)cc2)C2CCCCC2)cc1 408621531 NITXFWCPISROLH-UHFFFAOYSA-N 444.597 4.610 0 40 IJAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC 408813050 DLXPPUPQISWRMU-BOPFTXTBSA-N 447.896 4.531 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 409167486 MOUSKWJOFNFNMI-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB COc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)c(OC)c3)C(=O)O2)cc1 409187681 APXDGXCLNWOXCI-STZFKDTASA-N 443.455 4.576 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(C)c(C)c2)cc1 409318203 VBTVFSSFBOGWIX-UHFFFAOYSA-N 444.503 4.724 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409358771 GOMRLTRLTQTLMB-UHFFFAOYSA-N 430.574 4.681 0 40 IJAB O=C(Nc1cccc(-c2nnc3n2CCC3)c1)NC1CC(c2ccc(F)c(Cl)c2)C1 500249714 KCIFDOKVYGYFHM-UHFFFAOYSA-N 425.895 4.752 0 40 IJAB O=C(NCc1ccccc1CN1CCC[C@H]1CO)c1ccccc1Sc1ccccc1 543406941 AWIKFVPBRSXBKV-QFIPXVFZSA-N 432.589 4.725 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@@H](c2csc3ccccc23)N(C)C)c1 575621379 NUZDMALTWWBXET-SFHVURJKSA-N 433.371 4.705 0 40 IJAB NC(=O)c1cccc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)c1 643576584 UAPPKXYXMVWJQS-UHFFFAOYSA-N 442.563 4.548 0 40 IJAB C=CC(=O)N1CCC(C(=O)Nc2cnn(-c3ccccc3)c2C(C)C)(c2ccccc2)CC1 1640107155 MZMPLCZBVDAHBM-UHFFFAOYSA-N 442.563 4.681 0 40 IJAB Cc1cccc(C)c1N(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 801797 QXZDBLYLRCVNRU-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB COc1ccc(CC(=O)N(CC(C)C)c2nnc(-c3ccc(F)cc3)s2)cc1OC 1356345 NZQWJFNETLBPEJ-UHFFFAOYSA-N 429.517 4.593 0 40 IJAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 1387678 LADWNMUJCIYPFJ-QHCPKHFHSA-N 429.545 4.697 0 40 IJAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1 2419291 IGIFPMWVMIRIMN-UHFFFAOYSA-N 441.560 4.639 0 40 IJAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1 3295668 DMOWNADJZNJXLJ-KRWDZBQOSA-N 445.592 4.980 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1OC 3363104 BANYFAMSNGINNJ-UHFFFAOYSA-N 435.505 4.579 0 40 IJAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)OCCCO3)c1 8705414 FNRJMXOIXXBPRF-UHFFFAOYSA-N 441.487 4.962 0 40 IJAB O=c1c2cc(Cl)ccc2ncn1Cc1cc(F)cc2c1O[C@H](c1ccsc1)OC2 8733844 QWTSRRWSIYWJPP-OAQYLSRUSA-N 428.872 4.907 0 40 IJAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2F)s1 8827396 KIAZZQOJISYJME-QGZVFWFLSA-N 441.871 4.749 0 40 IJAB O=C1CS[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1ccc(F)cc1 9225601 ZQNMIWAFEQJPGZ-HSZRJFAPSA-N 438.911 4.959 0 40 IJAB COc1ccc(-c2cc(-c3ccc(C)cc3C)nc3sc(C(N)=O)c(N)c23)cc1OC 9446432 IMBDIYFKSHZCGO-UHFFFAOYSA-N 433.533 4.945 0 40 IJAB COC(=O)c1sc2nc(/C(Cl)=C/c3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C 9585061 BBEKVZKUUOUVAV-XFFZJAGNSA-N 428.819 4.835 0 40 IJAB Cc1nc(SCc2nc3ccc(Cl)cc3n2CCO)c2c3c(sc2n1)CCC3 9588485 CUHNIFWCZFDQHL-UHFFFAOYSA-N 430.986 4.776 0 40 IJAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2)c2ccccc23)cc1 9969487 CLSBYOPZDCCWQR-UHFFFAOYSA-N 443.532 4.977 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1coc2cc(C)ccc12 9983780 LIGGOYXRDXJERA-UHFFFAOYSA-N 438.524 4.556 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C(C)(C)C)cc1 9993972 DPQXASFOBCXNCJ-UHFFFAOYSA-N 429.369 4.550 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 10110546 HXIVACSDXNHKNK-UHFFFAOYSA-N 449.016 4.576 0 40 IJAB Cc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C 10332142 GUUOEJYPXYJUET-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1=O 10461921 DGFDOBSHGIKQDF-OAHLLOKOSA-N 448.350 4.833 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 11072123 HNPSVZDZSUANJI-HHHXNRCGSA-N 449.554 4.825 0 40 IJAB COCCn1c(S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nc2ccccc21 11490367 MVOZYMKYTRGWSP-LJQANCHMSA-N 437.609 4.645 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 11923437 BBUBKWGWEZSWFH-UHFFFAOYSA-N 446.532 4.879 0 40 IJAB O=C(Nc1nc2ccc(Cl)cc2s1)c1cc(=O)c(OCc2ccc(F)cc2)c[nH]1 12169120 KXHJPCUWNUQIFF-UHFFFAOYSA-N 429.860 4.608 0 40 IJAB Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1Cl 12623536 DQAIPUOIFQXILX-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CN(C)[C@H](CNc1nc(CN2CCCCC2)nc2sc3c(c12)CCC3)c1ccccc1 13137402 LHWKSJDFYFPPKI-HXUWFJFHSA-N 435.641 4.881 0 40 IJAB C[C@@H](OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)N[C@H](C)c1ccccc1 13522812 INNGBKVQZUHADZ-QZTJIDSGSA-N 425.488 4.720 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)c(C(=O)O)c1OC 13551547 LDQBZPLRPVJFHJ-ZHRRBRCNSA-N 436.489 4.706 0 40 IJAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)Oc1ccccc1Cl 13870946 AMCVBRNLGLCMHM-MRXNPFEDSA-N 444.988 4.542 0 40 IJAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1CSc1nc2ccccc2s1 15645749 PBFAODUSIZWKEA-UHFFFAOYSA-N 444.545 4.817 0 40 IJAB Cc1nc(S[C@@H](C)C(=O)Nc2cccc(Br)c2)n(C[C@H]2CCCO2)c1C 18596337 YTEZWCOAUREMEM-WMLDXEAASA-N 438.391 4.561 0 40 IJAB COc1cc(C(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c34)CC2)ccn1 19452148 AVZGPKHYXFMZMV-UHFFFAOYSA-N 448.445 4.788 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)n1 19525618 OOXYXQJPOVGDRY-NRFANRHFSA-N 440.544 4.546 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(C)c2)n1 19525636 JJSXTWPYLDNJOW-QFIPXVFZSA-N 430.552 4.714 0 40 IJAB Cc1c(C(=O)N2CCC(c3cc(C(=O)N4CCC[C@@H](C)C4)on3)CC2)oc2ccccc12 19566044 LZBIEYOSCGEVQO-MRXNPFEDSA-N 435.524 4.621 0 40 IJAB COc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccccc4OC)C[C@H]23)c1 19566363 NSNVCFATUJWSEG-TWJOJJKGSA-N 448.607 4.711 0 40 IJAB COc1cccc(OC)c1CN1CCC[C@H](c2noc3nc(C)cc(C(F)(F)F)c23)C1 19568861 LAXSSQKPXXRHNP-AWEZNQCLSA-N 435.446 4.947 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc(C)c(C)c2)ccc1NC(=O)c1cccs1 19630210 ZKWOQFTZBPZASS-UHFFFAOYSA-N 439.562 4.753 0 40 IJAB CC[C@H](C)OC(=O)c1c(NC(=O)c2cc(C)nc3c2c(C)nn3C)sc2c1CCCC2 19632331 XWRGPNRTZNOUAC-ZDUSSCGKSA-N 440.569 4.733 0 40 IJAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 19645969 BNDHRVZHBNNDSZ-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB O=C(NCc1ccccn1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2 20732974 SUNHKBDUEDRDRC-XMMPIXPASA-N 425.532 4.845 0 40 IJAB C[C@@H](Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)c1nc2ccccc2c(=O)[nH]1 22239586 KLXLOWJVDNCILE-AEFFLSMTSA-N 432.549 4.819 0 40 IJAB Cc1ccc2nc(-c3ccc(C)s3)cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1 27977320 VVEHYJXEHDDECF-UHFFFAOYSA-N 445.544 4.771 0 40 IJAB Cc1nn(Cc2ccc(C(=O)N[C@H]3CCCc4ccccc43)o2)c(C)c1Br 27980729 QBYNMRGOXPFSJG-SFHVURJKSA-N 428.330 4.711 0 40 IJAB Cc1ccc(C)c(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1 38693435 ORJICBWTZSWWPB-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB FC(F)n1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21 40039176 XTFKONRBKZVNTE-UHFFFAOYSA-N 445.823 4.821 0 40 IJAB O=C(Nc1ccc(Oc2cccc(F)c2)nc1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 48230857 ZOURCYLPRUGMIM-KRWDZBQOSA-N 437.446 4.643 0 40 IJAB COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)c1 57486694 AMUJMPOTZICEKR-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB COC(=O)c1cccc(NCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)c1 57529695 ORWDVZQMXYAGML-FQEVSTJZSA-N 443.459 4.602 0 40 IJAB Cc1nc(C(C)(C)C)nc2sc(C(=O)NC(C)(C)c3noc(C(C)(C)C)n3)c(C)c12 58357567 NHIVDLAITYOXFJ-UHFFFAOYSA-N 429.590 4.951 0 40 IJAB CCC(=O)c1cn(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12 64987064 HXGNRBWLRZASKG-AREMUKBSSA-N 434.536 4.909 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1cccc(C(=O)O)c1 72191480 KHGGMDPAPCPZEE-UHFFFAOYSA-N 448.479 4.502 0 40 IJAB Cc1cc2nc(C3CCN(C(=O)c4occ5ccccc45)CC3)cc(C(F)(F)F)n2n1 72340841 OMVZRUXAAITACJ-UHFFFAOYSA-N 428.414 4.823 0 40 IJAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 72346109 OAOPCDCRFFGULQ-QGZVFWFLSA-N 445.954 4.809 0 40 IJAB Cc1ccc(-c2nnc([C@@H](C)N3CCN(C(=O)C[C@H](C)c4ccccc4)CC3)o2)cc1C 79102145 YQSRDTQJEMYZJP-LEWJYISDSA-N 432.568 4.752 0 40 IJAB O=C(NCc1ccccn1)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 79484500 NXRLBAKKNSFKGU-DEOSSOPVSA-N 431.580 4.973 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1csc(-c2ccccn2)n1 95467880 FCCRHNOACGDRKS-UHFFFAOYSA-N 429.914 4.639 0 40 IJAB COC(=O)c1nc(NC(=O)[C@H](C)c2ccc(C[C@@H]3CCCC3=O)cc2)sc1CC(C)C 95472615 YQFWMYDVEBTQBX-QAPCUYQASA-N 442.581 4.782 0 40 IJAB O=C(O)c1ccc([C@H]2SCC(O)=Nc3ncn(-c4cccc(Br)c4)c32)cc1 95476769 ODSXVNUUDMQFOS-QGZVFWFLSA-N 444.310 4.757 0 40 IJAB COc1cc(/C=C/c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc(OC)c1OC 96193960 WHBDQSGGUJDDME-CMDGGOBGSA-N 434.477 4.795 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 108860770 RWNYMRMYYVQYHZ-IEGUWTFLSA-N 449.526 4.776 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 216490429 PDXYOSRDYVDVQV-UHFFFAOYSA-N 433.382 4.510 0 40 IJAB CC[C@@H](NC(=O)COc1cc(C)c(Br)c(C)c1)c1ccc(OC)c(OC)c1 218844938 GJULOFPZJYQFQB-QGZVFWFLSA-N 436.346 4.729 0 40 IJAB CCOc1c(Br)cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1OC 222574440 ISRIUYZCWOCMCQ-IGNZVWTISA-N 448.386 4.841 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 222602712 HULABXVVCQBNEX-NRFANRHFSA-N 430.976 4.668 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C 222728363 ACWITWVVLUNYBG-OAHLLOKOSA-N 437.367 4.659 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 223107418 LWHVLMSLBSVQRV-GOSISDBHSA-N 425.381 4.639 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1 223937245 ZDJGOEWLRXXTIE-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2Cl)c1 223958924 CNUPKYCDWKDRNP-KRWDZBQOSA-N 442.968 4.983 0 40 IJAB CN(c1ccc(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c1)S(=O)(=O)c1ccccc1 224334939 OAHKHEWIIFEWLF-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 224394232 HQNZQKRHEBJMCS-PKTZIBPZSA-N 429.524 4.643 0 40 IJAB CN(Cc1ccc(F)cc1)C(=O)c1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224503306 SMFNWZVVBQRJMN-UHFFFAOYSA-N 446.931 4.576 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 225206411 KIOXUTVZUNDSQO-IEBWSBKVSA-N 430.976 4.668 0 40 IJAB Cc1c(NS(=O)(=O)c2ccc(Br)cc2)cccc1-c1ccc(C(=O)O)o1 226353266 OXEBKWFEHHRDQB-UHFFFAOYSA-N 436.283 4.517 0 40 IJAB Cc1noc(C)c1-c1ccc2ccn(CC(=O)NCCc3ccc(Cl)cc3Cl)c2n1 257267414 MHFJKRVJFLLPRD-UHFFFAOYSA-N 443.334 4.974 0 40 IJAB O=C1N(CC2CC2)CC[C@]12CN(C(c1ccccc1)c1ccccc1)C[C@@H]2c1cccnc1 306136950 QHGPRPYRTHWFAX-GGXMVOPNSA-N 437.587 4.899 0 40 IJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408679854 LZTUFNCVKIBDKY-JOCHJYFZSA-N 442.512 4.731 0 40 IJAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1cccc2ccccc12 409031346 ASAVNCVMQJFGDZ-STZFKDTASA-N 432.545 4.847 0 40 IJAB CCc1ccc(C2=NN(C(=O)c3cccc(Br)c3)[C@@](O)(C(F)(F)F)C2)cc1 409087853 HYYAZAIYZPXORJ-SFHVURJKSA-N 441.247 4.513 0 40 IJAB Cc1nccn1CCC(=O)N1CCCCCCCCN(C(=O)C2CC2)c2ccccc2C1 643557099 BRMIDZRNKWNXOX-UHFFFAOYSA-N 436.600 4.708 0 40 IJAB O=C(c1cccc2cc[nH]c12)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643574012 XBDJCOIQWCDSHQ-UHFFFAOYSA-N 446.547 4.739 0 40 IJAB Cc1cc(Br)ncc1NC(=O)N[C@H](CCO)c1cc(Cl)cc(Cl)c1 1669441115 CNGDWKRTUBPDDD-CYBMUJFWSA-N 433.133 4.705 0 40 IJAB COC(=O)C1=C(c2ccccc2)S[C@]2(c3ccccc3)c3nc4ccccc4n3C(=O)[C@@H]12 626914 XDBSXRJZGVQBNX-RLWLMLJZSA-N 438.508 4.881 0 40 IJAB O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 854176 RLWJHMVAJQSIKI-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NC3CCCCC3)cc2c1 879879 JRYASLPWBNRBIH-UHFFFAOYSA-N 435.593 4.746 0 40 IJAB COc1ccc(-c2nnn([C@H](C)C(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 932057 UVRXXFNOAMRTHC-OAHLLOKOSA-N 429.505 4.739 0 40 IJAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1ccccc1 958631 BUVUBEHDDWFIRS-UHFFFAOYSA-N 434.492 4.754 0 40 IJAB CCc1ccc(-c2csc3ncn(CC(=O)N4CCCc5ccccc54)c(=O)c23)cc1 1971071 YRTUMUZSESMCLQ-UHFFFAOYSA-N 429.545 4.667 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1 2146168 BMSUPYSRBIDDFB-UHFFFAOYSA-N 436.368 4.622 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccccc2)cc1 2447154 KRGJFSXNPLWRCV-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ncc(C(F)(F)F)cc1Cl 3270163 QYJMYSFKEXWKQD-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB Cc1ccc(-n2ccnc2SCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1C 8719985 MQWILTKVFYPMOC-IBGZPJMESA-N 431.565 4.644 0 40 IJAB COc1ccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc2c1 9151928 HDSUXBQCPMIXRG-UHFFFAOYSA-N 426.567 4.513 0 40 IJAB Cc1nc(NC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)sc1C 9254458 VDPTTYWNSYYWGN-UHFFFAOYSA-N 448.500 4.637 0 40 IJAB CC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@@H](C)C(=O)c1ccc(Cl)cc1 9334767 CMORVICBSKYKGU-AQQIJUCISA-N 435.701 4.829 0 40 IJAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 9368020 YJCYYNQMNKBWKC-UHFFFAOYSA-N 449.642 4.577 0 40 IJAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 9393176 NQEFNWMRYDOTNC-UHFFFAOYSA-N 446.907 4.870 0 40 IJAB CC(=O)c1cccc(NC(=O)Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)c1 9444881 HYGOYZRUVAPLKC-UHFFFAOYSA-N 437.908 4.620 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)cc1C 9712463 LNMRXHSJNPTYCR-UHFFFAOYSA-N 437.565 4.648 0 40 IJAB O=C(NCCCCCc1nc(-c2cccs2)no1)c1c[nH]c(=S)n1-c1ccccc1 9930198 RWELYXFPEQQSNI-UHFFFAOYSA-N 439.566 4.789 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)n1CCc1ccccc1 9961953 VDJOOIWNQDJAJU-UHFFFAOYSA-N 431.565 4.513 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2nc3ccccc3s2)nnc1-c1ccncc1 10231093 NKRLMVAIRGYNAT-CQSZACIVSA-N 438.582 4.725 0 40 IJAB O=C(Cc1cn2ccccc2n1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12532431 SSVGVKZLMUULGW-UHFFFAOYSA-N 438.409 4.787 0 40 IJAB O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 12640407 FOJZRWPFUWPVLV-UHFFFAOYSA-N 447.505 4.765 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cccc2c1=O 12787237 AEDVPVVPEUBYSA-JOCHJYFZSA-N 438.527 4.773 0 40 IJAB COC[C@H](C)n1c(SCc2ccc(OC(F)F)c(OC)c2)nc2ccccc2c1=O 12793351 HFYQCGQYNSNTFE-ZDUSSCGKSA-N 436.480 4.506 0 40 IJAB COc1cccc(-c2csc(N3CCN(C(=S)Nc4cccc(C)c4C)CC3)n2)c1 12878071 ZTOIEFKKTKLGLW-UHFFFAOYSA-N 438.622 4.955 0 40 IJAB CN(C(=O)COc1cc2ccccc2cc1C(=O)NCc1ccccc1)C1CCCCC1 13075314 JQYLUGKKPNAPJI-UHFFFAOYSA-N 430.548 4.940 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c(C(=O)O)c1OC 13552577 KLFLEULUQSYIPS-CYFREDJKSA-N 430.460 4.644 0 40 IJAB CSc1nnc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1C 13565151 FBGWMTVQFQOILC-SNVBAGLBSA-N 433.887 4.621 0 40 IJAB CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712071 SVQUEWOSJXEGGP-INIZCTEOSA-N 435.760 4.830 0 40 IJAB COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccccc2OC)cc1 13749841 PCSUNIYVEALHKH-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)cc2)cs1 14116475 JPEUXQZJXGETHN-UHFFFAOYSA-N 448.592 4.721 0 40 IJAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(Br)cc1 14271147 TZPHESHVMVZCDG-UHFFFAOYSA-N 448.567 4.992 0 40 IJAB CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CCC)CC3)c(Cl)c2)c1 14273471 ZORBIHAQQJVLNF-UHFFFAOYSA-N 443.975 4.830 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1 15013440 YBSHLASVSIXTBL-HYARGMPZSA-N 446.478 4.896 0 40 IJAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5Cl)no4)ccn3n2)cc1C 16842757 HHPHJXVUMVDVCC-UHFFFAOYSA-N 431.883 4.532 0 40 IJAB CCS(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccc(C3CCCCC3)cc2)C(C)C)CC1 19311680 BLNJXXXZJLWQOZ-HSZRJFAPSA-N 434.646 4.609 0 40 IJAB COc1ccc([C@@H]2[C@@H](NC(=O)CCn3ccnc3C(C)C)[C@@H]3CCCC[C@H]32)cc1OC 19454491 AUVGUNWYPCEHAH-VSQYNUGQSA-N 425.573 4.502 0 40 IJAB CCOc1ccc(CN2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1OC 19533840 YRGKTBZZDNFRSC-KRWDZBQOSA-N 434.462 4.801 0 40 IJAB Cc1cc(CCCC(=O)N2CCO[C@H](c3nccnc3-c3cccc(F)c3)C2)ccc1F 19693361 HPROCPVRTIDTBT-QFIPXVFZSA-N 437.490 4.653 0 40 IJAB CSc1cccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)c1 21100569 XNBSWOMFWLYQKI-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB Brc1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1 21540719 ARLSFSDXLDYHRE-UHFFFAOYSA-N 445.386 4.518 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1 23075085 YGIROIWCTVBGIK-UHFFFAOYSA-N 431.448 4.968 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nnc(C4CC4)s3)[C@H]2c2ccccc2)cc1 23968000 YAYCRADZYCJVAY-PZJWPPBQSA-N 448.548 4.547 0 40 IJAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3c(C)cccc3C(C)C)CC2)cc1 24608879 SCEMMPUEUUOFGK-UHFFFAOYSA-N 428.598 4.607 0 40 IJAB CCc1cccc(CC)c1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116377 VHDPMYFLLUMTFC-UHFFFAOYSA-N 446.638 4.960 0 40 IJAB COc1ccc(OC)c(CN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C2CC2)c1 27605408 QXNGUANITNWMKV-UHFFFAOYSA-N 433.430 4.937 0 40 IJAB CCCN(CCC)C(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(CC)cc3)C2)nc2ccccc21 28304749 MGVICXHAAPIZJS-OAQYLSRUSA-N 446.595 4.768 0 40 IJAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 30865204 QLACFRARMXHWPE-UHFFFAOYSA-N 446.528 4.830 0 40 IJAB O=C(NC[C@@H](O)c1ccccc1)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 32095057 PJBLCLSEQAXZLO-RPBOFIJWSA-N 446.591 4.721 0 40 IJAB Cc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4cccc(C(F)(F)F)c4)C3=O)co2)cc1 40116713 UROQTTDDZANLTC-NRFANRHFSA-N 429.398 4.636 0 40 IJAB COc1ccc(CN2COc3ccc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C2)cc1 54278160 SHXVKUMVDBMDRC-UHFFFAOYSA-N 429.472 4.829 0 40 IJAB aggregator,biogenic COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)c1 57487243 WQFSZNWRZUXPFZ-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB CC(C)Oc1ccccc1NC(=O)CSc1nc2sc3ccccc3c2c(=O)n1C 59472578 CPCOWHCJSSJSSM-UHFFFAOYSA-N 439.562 4.666 0 40 IJAB O=C(C[S@](=O)Cc1csc(Br)c1)Nc1cccc(Cl)c1Cl 64830378 RQWQAQHVQANZTM-NRFANRHFSA-N 427.172 4.705 0 40 IJAB O=C(CCc1ccc(-c2ccccc2F)o1)Oc1ccc(C(=O)Nc2nncs2)cc1 69386852 IQIJLXQJBQRTBK-UHFFFAOYSA-N 437.452 4.728 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](N[C@@H](Cn1cccn1)c1ccccc1)c1ccccc1 72294894 YYJLYNIWPJREAU-AHWVRZQESA-N 440.547 4.911 0 40 IJAB C[C@@H](Cc1cccs1)C(=O)Nc1ccccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1 96011780 BZQYVHIFEWGOOC-IRXDYDNUSA-N 429.586 4.987 0 40 IJAB C[C@]12Cc3cnc4c5cccnc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 96114347 VDSIEYXGIAUGSQ-ISZYYHFBSA-N 430.596 4.986 0 40 IJAB biogenic CC(C)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 113628240 JYFMIVXVMPBZSJ-VXKWHMMOSA-N 434.561 4.996 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1 207999113 OGIGCHAFGJURRT-HSZRJFAPSA-N 439.515 4.884 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1cc(C)ccc1C 219160527 RZZCMFCPCWFSKJ-IBGZPJMESA-N 434.561 4.665 0 40 IJAB Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)c3cc(-c4cccs4)nn3C)C2)n1 220811788 MEMCHTCOKZSKTN-QGZVFWFLSA-N 447.564 4.602 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1C 223487569 OIMQQYJFDNGWIC-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 223806993 CIQQACGIYMVSCW-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1 224089667 RPKWEELXFWXEIZ-GOSISDBHSA-N 433.017 4.808 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl 224182788 UOYUCZVYTCUTDM-NRFANRHFSA-N 433.017 4.825 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224273658 PHOUTUWQIAMZKB-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 225549085 MPVNXHGVLUXHJZ-SFHVURJKSA-N 438.955 4.814 0 40 IJAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257202032 AKECTZHABDWPPC-MHZLTWQESA-N 447.506 4.532 0 40 IJAB Cn1cc(-c2ccc(C(=O)N3CCC[C@H](c4cccc(-c5ccccc5F)n4)C3)cn2)cn1 257319402 VSHNGKBPYMYUDB-IBGZPJMESA-N 441.510 4.703 0 40 IJAB CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)C(F)(F)F)c3cccc(CC)c32)cc1 409198334 CTMJXYAWIRTQAB-UHFFFAOYSA-N 446.425 4.764 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCCCC3)nc3sc(C)c(C)c3c2=O)cc1 409203182 WMVBMMDMSPPMIY-UHFFFAOYSA-N 441.622 4.867 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N[C@@H](c1ccccc1)c1cccc(Cl)c1 501449183 DHTHKXFCGCNURL-SANMLTNESA-N 445.950 4.962 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(C(=S)N[C@@H](C)c3ccccc3)C3CCCC3)cc2c1 880143 AXKCDQPHWTYUIY-KRWDZBQOSA-N 435.593 4.917 0 40 IJAB Cc1cccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)c1 1105865 VZBCTDRDSRJQHN-OAQYLSRUSA-N 433.895 4.645 0 40 IJAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1CCc1ccccc1 1223720 HVTDJLAICPJYBW-UHFFFAOYSA-N 444.560 4.933 0 40 IJAB CCOC(=O)[C@@](O)(c1ccc(N(C)C(=O)Nc2ccc3ccccc3c2)cc1)C(F)(F)F 2256947 JVFHMRADPDBHFM-QFIPXVFZSA-N 446.425 4.821 0 40 IJAB Cc1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1C 2290569 SEALEVANOBXLOZ-UHFFFAOYSA-N 435.531 4.745 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2cccc(Br)c2)OC1=O 2307698 CEBWRMOYPFXLKA-BOPFTXTBSA-N 442.700 4.941 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)cc1 2432710 APIRAOXZRGRDFB-HSZRJFAPSA-N 429.447 4.729 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)c1ccc(Br)s1 2647559 BTKYBWRXEKIPHF-DHZHZOJOSA-N 445.338 4.752 0 40 IJAB Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3cc(F)ccc32)cc1 2692007 AUJYKTBJTCUIDW-UHFFFAOYSA-N 441.911 4.984 0 40 IJAB aggregator O=C(OCc1nc2ccccc2s1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 3605530 KOVHVRXPLKDSKN-UHFFFAOYSA-N 431.469 4.656 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)NC1CCCC1 8629276 UGJXOQUYCVBSJV-OBGWFSINSA-N 442.515 4.643 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 8748509 QTYFHAFKLQMAGX-HSZRJFAPSA-N 430.504 4.520 0 40 IJAB O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1cccc(OC(F)F)c1 9049510 IDMQVGHWOVZNGW-UHFFFAOYSA-N 426.794 4.877 0 40 IJAB COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(C(C)(C)C)cc2)cc1 9195239 KYTOOAKUADAIHQ-UHFFFAOYSA-N 441.535 4.947 0 40 IJAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccco3)=NN12 9301325 RGGMZCWTVSAPIM-GOSISDBHSA-N 430.346 4.788 0 40 IJAB Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)c1 9309272 XROPQIDGAOAFKD-UHFFFAOYSA-N 432.549 4.908 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)c(OC)c1 9345174 CYKXNCPBWSKQBA-XZOQPEGZSA-N 444.516 4.570 0 40 IJAB COc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 9488211 ZXMBUQSIMLGMPT-FQEVSTJZSA-N 436.851 4.810 0 40 IJAB COc1cccc(NC(=O)[C@H](Sc2nnc(Cc3ccccc3)n2C)c2ccccc2)c1 9512395 SLYNEJVYZDXFPV-HSZRJFAPSA-N 444.560 4.887 0 40 IJAB C[C@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccc(F)c(Cl)c1 10135201 FSRCVSXBQSZUNO-VIFPVBQESA-N 437.949 4.775 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cc4cnn(C(C)C)c4nc3C)n2)cc1F 10449227 IRUMFMGMJKPJAC-UHFFFAOYSA-N 425.489 4.844 0 40 IJAB COc1cc(C(=O)O)c([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1OC 12192921 HRFVOVVFIBYZIV-HYBUGGRVSA-N 430.460 4.644 0 40 IJAB C[C@H](N[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 12554230 UBRDXYKNLWCQKF-LEWJYISDSA-N 429.564 4.868 0 40 IJAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)Nc2ccc(-c3ccccc3)cc2)cc1 12593652 GLGIRQXXNSVUDA-UHFFFAOYSA-N 437.565 4.503 0 40 IJAB CCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc3ccccc3c2)nn1C 12602725 CCQFQNSLISDPAY-WWNPGLIZSA-N 432.568 4.554 0 40 IJAB biogenic,in-vitro CNC(=O)NC(=O)CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1 12738392 ZUHOTBGIXCAARG-UHFFFAOYSA-N 443.617 4.686 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)N4CC=C(c5ccccc5)CC4)c(=O)c23)cc1 13112515 LLDUPYJINOQRJR-UHFFFAOYSA-N 441.556 4.749 0 40 IJAB CC(=O)Nc1cccc(O[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c1 13305812 CADABTFMNRRMQO-RXQFDZFGSA-N 427.715 4.550 0 40 IJAB CCCCC(=O)Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1 13368396 UIRZVCUSYFDKIX-UHFFFAOYSA-N 440.569 4.906 0 40 IJAB Fc1cccc(-c2cc3nc4c(c(N5CCN(c6ccccc6F)CC5)n3n2)CCCC4)c1 13562825 HWDLOEFDTFLJKB-UHFFFAOYSA-N 445.517 4.880 0 40 IJAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc(C)c1Br 13683747 ZCPQVYXGZGNKQZ-UHFFFAOYSA-N 433.346 4.612 0 40 IJAB O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1cc(Cl)ccc1Cl 16384805 UIVKHMVCKSOJBX-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB Clc1cccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c1 16523832 VMKLYFXYQNHBKR-UHFFFAOYSA-N 425.945 4.848 0 40 IJAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1 16957248 JFUDKSCELSXUAY-NRFANRHFSA-N 449.532 4.513 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@H]2CCCCN2Cc2ccc(F)cc2)nc1C 19755669 FXFCASYNXPMURI-JOCHJYFZSA-N 434.515 4.912 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)CCCc2ccccn2)ncc1C(=O)Nc1ccccc1 19755770 NFGQXSCHYLRLNE-QHCPKHFHSA-N 443.551 4.509 0 40 IJAB CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 20062696 FSVJPPDJOZIQRN-UHFFFAOYSA-N 434.989 4.884 0 40 IJAB CCOc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl 22111744 GFVAPKDTEFBYFA-UHFFFAOYSA-N 427.719 4.960 0 40 IJAB O=S(=O)(c1ccccc1C(F)(F)F)N(Cc1ccc2c(c1)OCO2)C1CCCC1 23230127 VQTCQUJKJWTFEI-UHFFFAOYSA-N 427.444 4.568 0 40 IJAB CCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ccc(C(C)=O)cc2)CC1 26228759 NRBPMRMEYUHRQB-UHFFFAOYSA-N 440.540 4.742 0 40 IJAB Cc1cnc(NC(=O)c2nc(SCc3ccccc3F)ncc2Br)s1 28293099 WAVPODNAPJMSIY-UHFFFAOYSA-N 439.335 4.688 0 40 IJAB Cc1cccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)c1 32641233 BTCIPIVXGYMQSM-MSOLQXFVSA-N 441.405 4.577 0 40 IJAB Cn1ccnc1[C@@H](Nc1ccccc1S(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1 32809721 DPTMEGGDAHYAAY-INIZCTEOSA-N 429.851 4.569 0 40 IJAB CCOC(=O)CC1=CC(SCC(=O)N[C@H]2CCc3ccccc32)=Nc2ccccc2N1 35480744 AXNZOGZIIATMJP-IBGZPJMESA-N 435.549 4.516 0 40 IJAB Nn1c(SCC(=O)c2ccc(F)cc2)nc2cc(-c3ccc(Cl)cc3)sc2c1=O 36646162 YRXDVKGFIJXZRZ-UHFFFAOYSA-N 445.928 4.606 0 40 IJAB Cc1ccc2c(CC(=O)Nc3nc(C)c(-c4nnc(S)n4C4CC4)s3)coc2c1 40059536 OUMBOQDVKQKLRV-UHFFFAOYSA-N 425.539 4.569 0 40 IJAB COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2-c2ccccc2C)cc1 44086752 CDIGDNIDPZOVCI-UHFFFAOYSA-N 434.521 4.884 0 40 IJAB COC(=O)c1sc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)nc1C 48278607 YMXCJOLIGMJNBV-UHFFFAOYSA-N 434.473 4.572 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1sc2ncccc2c1N 64370092 GFKORWKFXDHAHB-UHFFFAOYSA-N 438.582 4.505 0 40 IJAB O=C(Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21)Nc1ccc(F)c(Cl)c1 65113453 NXYDYMHYBSGCFF-UHFFFAOYSA-N 436.874 4.631 0 40 IJAB CC(C)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C(C)C)cc3)C2)cc1 72328314 DLPRTSRNXYHMHX-HSZRJFAPSA-N 442.625 4.651 0 40 IJAB Cc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[nH]3)n2)cc1C 72332562 BSGYHXHRWYEKPM-UHFFFAOYSA-N 429.505 4.877 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC[C@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1 72398654 RVMWWVHTKRNJOS-HFSBSBEISA-N 426.564 4.763 0 40 IJAB CCOCCOCc1cccc(NC(=O)NCc2ccc(CN3CCC[C@@H](C)C3)cc2)c1 84802726 JMQSCEBMSHIXEY-OAQYLSRUSA-N 439.600 4.793 0 40 IJAB CSc1ccccc1NC(=O)C1CCN(c2cc(-n3ccc4ccccc43)ncn2)CC1 96124042 DRGUKDJSLNNMKY-UHFFFAOYSA-N 443.576 4.998 0 40 IJAB CCCC1CC(=O)C(C(c2ccc(OC)cc2)C2C(=O)CC(CCC)CC2=O)C(=O)C1 102386158 CXUANOTZZMEPOU-UHFFFAOYSA-N 426.553 4.708 0 40 IJAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1 102720164 WZGPSKSACMITHU-FDFHNCONSA-N 434.517 4.588 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c(OCC)c1 106781361 UHXOJPVWIPZOQW-STZFKDTASA-N 427.522 4.908 0 40 IJAB O=C(CCc1ccccc1Br)NCC1(Sc2ccccc2)CCOCC1 211071756 YPCZBDKSILZMMR-UHFFFAOYSA-N 434.399 4.839 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1 216585841 PPMQZFZNKBJICO-QDSKXPNFSA-N 443.547 4.702 0 40 IJAB CN(c1cccc(C(=O)Nc2ccc(Br)cc2)c1)S(=O)(=O)c1ccccc1 222527397 RSTNVCKDILUVOO-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1 222733821 BYQGXQIYNQNQCJ-OAHLLOKOSA-N 439.408 4.947 0 40 IJAB CC[C@@H](C(=O)NCc1cccc2ccccc12)N(c1cc(Cl)ccc1C)S(C)(=O)=O 222885409 ACNJFBHQENJSGS-NRFANRHFSA-N 444.984 4.663 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222962607 FXYVZABTXMEQSE-IBGZPJMESA-N 439.408 4.780 0 40 IJAB Cc1ccc(SCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223097130 ZUDVJUFITVZOBA-HXUWFJFHSA-N 426.626 4.852 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1Cc1ccccc1 223306622 IDXYYLMCMHTTHY-GPUOULLFSA-N 446.620 4.700 0 40 IJAB COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)C(C)C 223350098 IDXZCFUULGFWBX-RUZDIDTESA-N 430.548 4.738 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223545437 GSFLDWQVKWYEEU-FQEVSTJZSA-N 445.003 4.875 0 40 IJAB Cc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 223582170 KLYAPXWDTIGVBQ-IQJJTXKVSA-N 434.561 4.720 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 223734200 GXGYUYNMSOLOEO-OAQYLSRUSA-N 430.976 4.751 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1C 223819715 IPPLPYMEZVPOTL-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 223987994 OFTIWZVSRUBGJI-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 224533875 OEEMNTBTBSBVMD-XNTDXEJSSA-N 436.533 4.765 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2c(C)cccc2C)cc1OC 224677857 YYBAOEXFEQFQFE-RGEXLXHISA-N 436.533 4.792 0 40 IJAB CCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(SC)cc1 224992552 JYSJBHPVCNYSFG-UHFFFAOYSA-N 441.574 4.834 0 40 IJAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225935723 TZDGBCAURKSJRR-LBPRGKRZSA-N 443.926 4.872 0 40 IJAB O=c1c(=Cc2ccc(-c3ccccc3Cl)o2)sc2nc(/C=C/c3ccccc3)nn12 254748972 IOJCCYJILJBQSC-JIDSVBNTSA-N 431.904 4.783 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)c2cccnc2)CC1 257338218 YWLVLNAWVKSQGD-UHFFFAOYSA-N 441.575 4.658 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 408575697 PMSQTRNSRLTOKA-RUZDIDTESA-N 445.544 4.672 0 40 IJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 408628122 UNARGRSEYMCSFR-UHFFFAOYSA-N 444.984 4.839 0 40 IJAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)O)n[nH]1 408633069 VRGUCEXVZQJMTF-MOSHPQCFSA-N 439.537 4.871 0 40 IJAB CCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)O)n[nH]1 408633136 WHUBFGLBMQQIRL-YVLHZVERSA-N 433.892 4.956 0 40 IJAB CCOc1ccc(-n2nc(C(=O)Nc3cccc(OC)c3)nc2-c2ccc(C)cc2)cc1 408697547 HPFSQHRERDLIGX-UHFFFAOYSA-N 428.492 4.902 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=O)Oc5cc(C)ccc5C4=C[C@H](c4ccccc4)[C@@H]3C2=O)cc1 408732665 TYACDXVYUXGJLW-DMKHAHDWSA-N 449.506 4.825 0 40 IJAB CCN1C(=O)N/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 409234398 WJLAEQZCJCFGJK-MDWZMJQESA-N 427.707 4.759 0 40 IJAB C[C@@]1(CCc2ccc(O)cc2)Nc2ccccc2-c2nc(=O)c(-c3ccc(F)cc3)nn21 521398846 MXGRFOXGGMSGKH-RUZDIDTESA-N 428.467 4.548 0 40 IJAB COc1ccc(OC)c(-c2oc3cc4c(cc3c2-c2cc3c(cc2O)OCO3)OCO4)c1 524732091 WUDQBRQRNLOGIC-UHFFFAOYSA-N 434.400 4.947 0 40 IJAB biogenic FC(F)(F)c1nc(NCc2cn(-c3ccccc3)nc2-c2ccccc2)c2ncnc-2[nH]1 533809644 ZVBSSTGSYBYVLW-UHFFFAOYSA-N 435.413 4.788 0 40 IJAB O=C(CCc1ccccc1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643570386 CILNOOSDMVDJDE-UHFFFAOYSA-N 435.564 4.577 0 40 IJAB COc1ccc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)cc1OCc1ccc(F)cc1 2037843784 JKBDROQILLUPEI-JVNMPXIPSA-N 427.516 4.938 0 40 IJAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 679871 GRFYZQYKSMEFGH-UHFFFAOYSA-N 446.484 4.789 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H](NC(=O)c1ccccc1Br)c1ccco1 792655 GCJUDCFKWWKJAV-LJQANCHMSA-N 427.298 4.769 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2C)cc1Cl 797541 AXNHJTFAJFVWSH-UHFFFAOYSA-N 436.368 4.773 0 40 IJAB Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2)c1 923093 ARMVSPKNQFXJNM-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(Cl)cc12 2095249 KXAHWHORCNIIEW-IBGZPJMESA-N 437.920 4.854 0 40 IJAB biogenic CCc1nc(SCC(=O)Nc2cccc(OC)c2)c2c3c(sc2n1)COC(C)(C)C3 2351325 SQEIIMJVYINWJI-UHFFFAOYSA-N 443.594 4.844 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)cc1C 2426685 BUKNJEFSAIALRT-UHFFFAOYSA-N 428.517 4.606 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc2c1CC[C@@H](C)C2 3244816 PKJNXLTWKZIGLX-CYBMUJFWSA-N 441.578 4.724 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1 3246452 XPPUHCJLXWFDEU-MHZLTWQESA-N 448.566 4.862 0 40 IJAB Cc1cc(SCC(=O)OCC(=O)N[C@H](C)c2ccccc2)c(C)cc1Br 3275655 XNLQGVGXGBCMOP-OAHLLOKOSA-N 436.371 4.579 0 40 IJAB CCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(C)cc1 6960804 MNNXMTLPPXIHFC-UHFFFAOYSA-N 426.582 4.819 0 40 IJAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NC[C@@H]3CCCO3)o2)cc1 8844583 QIPDQJVHOHKPMT-KRWDZBQOSA-N 432.929 4.727 0 40 IJAB COc1ccc([C@@H]2CC(c3ccc(OC)cc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1 9189848 ZICXSAQLNRJZON-DEOSSOPVSA-N 444.487 4.621 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2)nc1-c1ccccc1 9338571 KDYIUMVSMKLCKD-UHFFFAOYSA-N 438.531 4.687 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(Nc3cccc(F)c3)s2)n(-c2ccccc2)n1 9580416 JCMNGMTVSFGEFD-UHFFFAOYSA-N 440.529 4.646 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)N1c2ccccc2SC[C@@H]1c1ccccc1 9646390 JONOMDBIGKVYAA-OAQYLSRUSA-N 429.501 4.996 0 40 IJAB COc1cccc(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)c1 11665509 LMLCSYIWDRXXAR-UHFFFAOYSA-N 427.489 4.781 0 40 IJAB O=c1c2c(nc(SCc3ccc(Br)cc3)n1Cc1ccccc1)CCS2 12140514 YESTYACTMHRMPP-UHFFFAOYSA-N 445.407 4.995 0 40 IJAB COc1ccc([C@H](O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1OC 12188060 YEWWSCDWNSJJTP-HXUWFJFHSA-N 429.944 4.639 0 40 IJAB CCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccnc3)C[C@H]21 12196141 QEUZMNUHHDHPTM-ZJSXRUAMSA-N 429.476 4.509 0 40 IJAB COc1ccc(Cl)c2sc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)nc12 12345068 ZRCFWUQUPRIDIZ-UHFFFAOYSA-N 444.969 4.530 0 40 IJAB Cc1nc2cc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)ccc2n1-c1ccccc1 12629583 HPWXKPGDJSMGDL-OAQYLSRUSA-N 430.533 4.639 0 40 IJAB C[C@@H]1Oc2ccc(N[C@@H](C)c3nc4scc(-c5cccs5)c4c(=O)[nH]3)cc2NC1=O 12783155 BKXJBSIOVKFBJR-QWRGUYRKSA-N 438.534 4.606 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1ccccc1-c1ccccc1 14095898 MLAIRNHORRLDAJ-HNNXBMFYSA-N 433.512 4.584 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)c1 14912224 LWJKLQKBXKSSSS-UHFFFAOYSA-N 427.353 4.640 0 40 IJAB CCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CC)ccc1C21OC(=O)c2ccccc21 15020063 NXIABCNYUKDBQI-UHFFFAOYSA-N 444.439 4.885 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 15030627 VKYJCQXWIBMZTM-OAHLLOKOSA-N 440.897 4.602 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(OC)c(Br)c2)cc1Br 16692159 SVQMCBAXTIKCHZ-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(OCc4ccccc4)cc3)sc2c1 16694887 DWRABYSFKLVNQA-UHFFFAOYSA-N 438.530 4.531 0 40 IJAB c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1 17190752 BMYXOMKAFPIBBN-UHFFFAOYSA-N 447.546 4.886 0 40 IJAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCCN1C(=O)CCc1ccccc1 19239694 VHCQGIOEAJVTKA-QHCPKHFHSA-N 429.568 4.599 0 40 IJAB COc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2ccncc2C)cc1F 19239708 OZFVNFFYGFVQIT-JOCHJYFZSA-N 434.515 4.599 0 40 IJAB O=C(NCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20457428 WCSMGKIXUADWPC-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccc(Br)cc4)c3)nn12 20609630 RWOHFWDAACIAQN-UHFFFAOYSA-N 442.342 4.820 0 40 IJAB COc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4cccc(C)c4)nc3nc2C1 20796435 KYIULNOQDFJOJQ-QGZVFWFLSA-N 430.533 4.646 0 40 IJAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OC(C)C)cc2)CC1 21578128 FMXIEHDKWZGLPD-UHFFFAOYSA-N 443.975 4.828 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cccc2ccccc12 22248603 NPVOLBGFRXMNKK-UHFFFAOYSA-N 446.956 4.541 0 40 IJAB CC[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)c(C)c1 22335082 MLZFORILBRSELL-LJQANCHMSA-N 443.396 4.644 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1C 23742645 XJUAGSFEVCIAMZ-UHFFFAOYSA-N 426.520 4.959 0 40 IJAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)CC1 24385769 WNGIRPJNHRFGAO-GOSISDBHSA-N 429.586 4.997 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(NC(=O)c2cccs2)cc1 25275283 ZFKVNOMUOKJLBY-UHFFFAOYSA-N 436.493 4.696 0 40 IJAB Cc1c(NC(=O)Cc2noc3ccccc23)cccc1C(=O)N1CCc2sccc2C1 26053982 GXBAYPKGQNUINY-UHFFFAOYSA-N 431.517 4.577 0 40 IJAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(-c2ccccc2)c[nH]1 27660367 RWCJTAKMUVLUJP-UHFFFAOYSA-N 439.566 4.719 0 40 IJAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1ccco1)Cc1ccco1 27795131 NLJQEISGJXDQOC-UHFFFAOYSA-N 428.238 4.584 0 40 IJAB Cc1ccc(OCC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 28295303 PIKMDPJDGCIQNC-HHHXNRCGSA-N 444.619 4.840 0 40 IJAB O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(SC[C@@H]3CCCCO3)oc2c1 29904089 DBLNQDYLNZQIEX-ZDUSSCGKSA-N 438.958 4.943 0 40 IJAB O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ccccc1N1CCc2ccccc21 32809930 OBRIRJYENNAZKI-UHFFFAOYSA-N 435.474 4.808 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)CCc1ncc(-c3ccc(Cl)cc3)o1)CC2 32879300 ZKGFAOUWHSGCFM-UHFFFAOYSA-N 426.900 4.530 0 40 IJAB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)c1ccc(OC)cc1OC 34262962 PRLICLKVJOQTML-DSBYRVASSA-N 439.552 4.611 0 40 IJAB biogenic Cc1sc2ncc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c(=O)n2c1C 35373136 VFBSKRFWSJBYCL-UHFFFAOYSA-N 437.908 4.510 0 40 IJAB CCn1cc(CN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)c2cccc(C)c2)c(C)n1 36616057 KPYIMCBEBVAZSI-UHFFFAOYSA-N 442.567 4.834 0 40 IJAB C[C@@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 57015945 NMEGQXPTZNDYOB-XXBNENTESA-N 426.630 4.632 0 40 IJAB O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cc2cc(Br)ccc2o1 58407169 DAHFIRCIZLRBIS-UHFFFAOYSA-N 431.305 4.729 0 40 IJAB COc1ccc(NC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1 62001716 PWLWHOJBDMBPPG-GIDUJCDVSA-N 439.508 4.599 0 40 IJAB biogenic Cc1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nnc(-c2ccccc2)o1 71889601 MZPUCSTZULZHKM-SFHVURJKSA-N 443.956 4.657 0 40 IJAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1C 84057828 ZMNATULUQQWHMQ-SFHVURJKSA-N 430.291 4.516 0 40 IJAB CC(C)CNC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 89840242 PELMWOANRITNPU-UHFFFAOYSA-N 439.562 4.572 0 40 IJAB CCc1ccc([C@H](C)NC(=O)C2(Br)CCN(C(=O)OC(C)(C)C)CC2)cc1 95469460 DMPWKRGPMPVGLI-HNNXBMFYSA-N 439.394 4.591 0 40 IJAB CCCCN(CCCC)CC(=O)Nc1ccc(CC(=O)N[C@H](C)Cc2ccccc2)cc1 95851929 GRXHWSNBIBIZJU-JOCHJYFZSA-N 437.628 4.817 0 40 IJAB Cc1cc(Br)cc(I)c1NC(=O)N1C[C@H]2CCC[C@H]2C1 96013046 WGFKIMCTANJRTM-PHIMTYICSA-N 449.130 4.626 0 40 IJAB CCCN(C(=O)Cc1cccc2ccc(OC)cc12)C1CCN(c2cc(C)nc(C)n2)CC1 97021226 SYACMKSWQPDLHT-UHFFFAOYSA-N 446.595 4.705 0 40 IJAB O=C(COc1ccccc1)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 100219430 TYOHCLRCHYLVJC-PUZFROQSSA-N 442.519 4.754 0 40 IJAB COc1ccccc1N1C(=O)/C(=C\NCCc2c[nH]c3ccccc23)c2ccccc2C1=O 102728880 PXIVABUFGPGKPW-XLNRJJMWSA-N 437.499 4.537 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206789913 HMJFPVFRWGIUCA-FQEVSTJZSA-N 440.469 4.768 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 222642994 FPTABWIDHATCHT-NRFANRHFSA-N 448.966 4.807 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223019864 JZCCGVZNBQJULU-WOJBJXKFSA-N 446.498 4.510 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 223026636 ZXAFCGOWGYGQCZ-CVEARBPZSA-N 437.367 4.704 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223107575 XOJGGLBJSATVEC-XMMPIXPASA-N 442.625 4.688 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 223420161 IWGNMAIETYIJHG-HNNXBMFYSA-N 443.396 4.562 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223436337 CLPCVCIYMVUEPR-IBGZPJMESA-N 434.939 4.580 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1 223780453 QVPDNYHBFVRNOR-GOSISDBHSA-N 428.960 4.503 0 40 IJAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 223781119 SODBLSMCQZCTLW-OAHLLOKOSA-N 425.916 4.695 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCCc3ccccc3Cl)c2)c1 223951543 ILGSYJLNQJVIIR-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224672000 SRAINLYWCCVEMW-LJQANCHMSA-N 426.988 4.975 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224972696 FNGJQIZQBIHIGJ-QFIPXVFZSA-N 432.967 4.644 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C 225014331 ADSRHSLYBVTPBQ-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225235068 TVRJJQUVTVPNIP-MOPGFXCFSA-N 442.575 4.834 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 225252382 PZVQTMCOEAMVGL-OAQYLSRUSA-N 430.976 4.669 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cc(C)ccc1C 225591623 ARIPHWFSJDKXQH-AREMUKBSSA-N 428.576 4.540 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=S)NCCCSCc2ccccc2F)c1 225612732 DULLSDDAHRNOEK-UHFFFAOYSA-N 426.966 4.876 0 40 IJAB CC(C)c1ccc(-c2noc(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)n2)cc1 225836929 IMOQHYZHPPNGMO-RMKNXTFCSA-N 444.579 4.650 0 40 IJAB O=C(O)C[C@@]12C[C@@H]3C[C@H](C1)C[C@@](n1ncc(Nc4ccc(F)cc4F)c(Cl)c1=O)(C3)C2 245231680 HVYRDLWGKITXSR-NFVGHHCFSA-N 449.885 4.689 0 40 IJAB COc1ccccc1CCC(=O)N1CCC[C@@H](c2cc(Nc3nccs3)cc(C)n2)C1 257285400 PGXXZOCYVDUAGW-LJQANCHMSA-N 436.581 4.938 0 40 IJAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc5cccc(F)c5[nH]4)C3)o2)cc1 257296340 RCJHNHOZMWGXEB-GOSISDBHSA-N 433.483 4.914 0 40 IJAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OCC 408586157 MEWACUKTPKVWPJ-UHFFFAOYSA-N 433.313 4.761 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1C(C)C 408695813 ZYUJOIKLQZAYFB-UHFFFAOYSA-N 431.982 4.823 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(F)cc3)n2)c1 408697733 LQCANLAFAWJWHH-UHFFFAOYSA-N 432.455 4.651 0 40 IJAB CCOc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1S(=O)(=O)N1CCCC1 408698882 SOITUQXMFJNIMI-UHFFFAOYSA-N 430.570 4.554 0 40 IJAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 408730035 DMXBSRCRDWTVTD-YFJHUXEUSA-N 435.479 4.517 0 40 IJAB COc1ccc(C2=N/C(=C/c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C(=O)O2)cc1 408982836 FLRODYIMNZZOJM-KGENOOAVSA-N 433.847 4.912 0 40 IJAB CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OCC)cc3Cl)N(C)C2=S)cc1 409037116 NABOQBKHZMXBLA-WQRHYEAKSA-N 446.956 4.750 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)o2)cc1 409360638 PAWFWKQDBKROPG-UHFFFAOYSA-N 448.342 4.855 0 40 IJAB Cc1ccc(Cl)c2sc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)nc12 508089399 PFEZVHUUAAPAEQ-UHFFFAOYSA-N 443.937 4.802 0 40 IJAB Cc1c(-c2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)oc2c(F)cccc12 1117184957 PUVVJICBRNGJBG-UHFFFAOYSA-N 441.484 4.772 0 40 IJAB Cc1ccc(N2CCC([C@H]3CCCCN3Cc3ccc(Br)cc3)CC2)nn1 2056225117 CVDSBVRROUMJCL-OAQYLSRUSA-N 429.406 4.819 0 40 IJAB O=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 721050 NLJGPJUIMMFSNU-UHFFFAOYSA-N 435.768 4.855 0 40 IJAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5ccncc5)n4)ccc32)c1 1354559 BQZURXJUTDIALI-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@@H](O)c2ccccc2Cl)cc1OC 2279917 DGIDEWZNJWPYEF-QFIPXVFZSA-N 447.940 4.548 0 40 IJAB COc1cccc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)c1 2411152 OIHCPBHORFDIPT-UHFFFAOYSA-N 446.576 4.675 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 2431726 XERPSOLIGHQRGR-HSZRJFAPSA-N 447.437 4.868 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(O)c1)N(c1nnc(CC(C)C)s1)C3=O 2435268 BHPIJXRTBMRPLA-HXUWFJFHSA-N 447.516 4.607 0 40 IJAB O=C(CS(=O)(=O)c1cn(Cc2ccccc2Cl)c2ccccc12)Nc1ccccc1 2722289 FFFCHIBVMAGWMC-UHFFFAOYSA-N 438.936 4.755 0 40 IJAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(Br)ccc1Cl 3437701 USCRCYXUVFSKCP-UHFFFAOYSA-N 449.654 4.832 0 40 IJAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)cc1 8601662 DLBWJHZOHZSDND-UHFFFAOYSA-N 443.554 4.538 0 40 IJAB COc1cc2nc(NCCc3cccc(C)c3)n3nc(-c4ccccc4)nc3c2cc1OC 8604971 HZYJNILQRWKLAG-UHFFFAOYSA-N 439.519 4.925 0 40 IJAB COc1c(NC(=O)c2cc3ccccc3o2)cc(Br)c(N)c1Br 8702089 QWQZNPSFYHTPJD-UHFFFAOYSA-N 440.091 4.801 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(-c3ccc(F)cc3)n2N)c2ccccc2)c1 8757154 UKZFIKQFYWIFIL-OAQYLSRUSA-N 447.539 4.887 0 40 IJAB CC(C)(C)OC(=O)N1CCC(c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)CC1 8844276 BQRZKXRGALWIGA-UHFFFAOYSA-N 437.949 4.813 0 40 IJAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)Nc1ccccc1F 8900434 ZTCXRAVREPKSIB-UHFFFAOYSA-N 434.492 4.961 0 40 IJAB Cc1c(CC(=O)NCc2cccnc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 8995586 SNKCYWYZFZURRM-UHFFFAOYSA-N 442.446 4.908 0 40 IJAB CCCn1c(C)cc(-c2csc(NC(=O)c3nn(CC)c(=O)c4ccccc34)n2)c1C 9120245 SXCHQFJOSISEIL-UHFFFAOYSA-N 435.553 4.621 0 40 IJAB O=c1c2ccccc2n2c(-c3ccc(Br)cc3)nnc2n1CCc1ccccc1 9252122 MNCJKQNBXUAJPQ-UHFFFAOYSA-N 445.320 4.716 0 40 IJAB O=C(CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1)Nc1ccccc1 9364106 CWRAAPBLISIRJG-UHFFFAOYSA-N 434.546 4.603 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cccc3ccc(C)nc23)cc1 9491691 UZENTWVENWAEFR-UHFFFAOYSA-N 441.487 4.822 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc(Cl)cc1 9569416 SIXXNRHYQXBHIS-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(C(F)(F)F)n3C)ccc21 9631769 UFCPOTAZEVEJNN-UHFFFAOYSA-N 433.459 4.693 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11072109 NSYZGLWVMCSCJZ-QHCPKHFHSA-N 435.955 4.892 0 40 IJAB CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cc(C)c(C)cc2C)cc1 12040608 BSYJRNKBXPXOMI-UHFFFAOYSA-N 431.554 4.839 0 40 IJAB O=C(CCCn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc(F)c(C(F)(F)F)c1 12440953 MQOOAROSYWKBKU-UHFFFAOYSA-N 437.368 4.626 0 40 IJAB C[C@@H]1CCc2c(sc3nc(CSc4nnc(-c5ccncc5)n4C4CC4)nc(N)c23)C1 12533003 PLMYPWPOLNSTLS-GFCCVEGCSA-N 449.609 4.679 0 40 IJAB O=C(CNc1ccc(I)cc1)N[C@@H](c1ccccc1)c1cccs1 12597985 CZNXZUSLFBSENL-IBGZPJMESA-N 448.329 4.670 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)cc1C 12869304 KZFYHZKARBXJQC-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB CSc1ccc(N2C[C@H](C(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)CC2=O)cc1 13004069 PBUGWTRUKFODAC-GOSISDBHSA-N 434.565 4.511 0 40 IJAB COc1ccc2nc(N(Cc3ccccc3)C(=O)[C@@H]3Cc4ccccc4C(=O)O3)sc2c1 13018499 VFJUBLXROFCOEY-NRFANRHFSA-N 444.512 4.620 0 40 IJAB O=C(NCc1ccccc1F)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2 13068591 DDJHICUBQNEXMI-UHFFFAOYSA-N 425.507 4.862 0 40 IJAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 13135144 CBWMONOLUMVZCX-OAHLLOKOSA-N 429.505 4.676 0 40 IJAB COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(C1CC(C)(C)NC(C)(C)C1)C3 13722516 YLRGFERPKPFVNJ-UHFFFAOYSA-N 448.563 4.930 0 40 IJAB biogenic CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1C 14081810 WEJGPDZRZNQBBH-UHFFFAOYSA-N 431.359 4.767 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2sccc2C1 14218296 XBXPAGUVVMVBKN-UHFFFAOYSA-N 444.585 4.944 0 40 IJAB Cc1sc2ncn(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2c1C 14831390 FQOVGTXJFJRUQV-UHFFFAOYSA-N 449.376 4.751 0 40 IJAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1F)c1cccc(Cl)c1 17208809 QHTCTQROCDVVBB-UHFFFAOYSA-N 428.876 4.967 0 40 IJAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cc(C(C)C)no2)C1 19452844 BMEUOPNCLBMNNV-HHHXNRCGSA-N 445.563 4.676 0 40 IJAB COc1ccc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc1Cn1cccn1 19461041 YLXPFMNNSCHEDE-UHFFFAOYSA-N 447.627 4.646 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc(F)c2)C1 19529020 BPYBHACNOHQYRJ-HHHXNRCGSA-N 430.523 4.704 0 40 IJAB Cc1ccc2c(c1)cc(C(=O)N1CCC[C@@H](c3ccc(C(=O)N4CCCCC4)cn3)C1)n2C 19705564 OVMPXZRNHCRWSS-OAQYLSRUSA-N 444.579 4.528 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20144206 JKLBDRMCJGHPBE-UHFFFAOYSA-N 436.689 4.872 0 40 IJAB CC[C@@H]1CN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CCO1 23893992 ZIZVXLYKYHTUSI-OAQYLSRUSA-N 444.510 4.537 0 40 IJAB Cc1cccc2c(=O)n(CC(=O)N[C@H](c3ccc4c(c3)CCCC4)c3cccs3)cnc12 24278495 SNJLLRMIZSWRNS-RUZDIDTESA-N 443.572 4.551 0 40 IJAB O=C(NCc1ccccc1Cn1cccn1)C1(c2ccc(Br)cc2)CCCC1 26647319 LGVQBNDKWCJVER-UHFFFAOYSA-N 438.369 4.822 0 40 IJAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 32127791 ISTDOEDQTFWDPR-UHFFFAOYSA-N 441.575 4.762 0 40 IJAB CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccc(OC)c(OC)c1 32604133 AXCPVNKZSWVBDB-UHFFFAOYSA-N 440.569 4.516 0 40 IJAB Cc1ccc(-n2c(SCCn3c(=O)oc4ccccc43)nc3ccccc3c2=O)cc1C 32777037 UOZCKKDCFAXJTB-UHFFFAOYSA-N 443.528 4.703 0 40 IJAB CCOc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)cc1 33089215 ZZKGDJMWXXJHFG-GFCCVEGCSA-N 427.298 4.532 0 40 IJAB CCOc1cc(CNC2CCCC2)c(Br)cc1OCC(=O)Nc1ccccc1 36612794 AWWZAZPUSFKCHW-UHFFFAOYSA-N 447.373 4.898 0 40 IJAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)n1nnc(-c2cccc(C(F)(F)F)c2)n1 36791510 UJZIAROXAAROBD-VIFPVBQESA-N 430.217 4.865 0 40 IJAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39761995 PWXSMGWXBSHONG-QGZVFWFLSA-N 427.976 4.719 0 40 IJAB COc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc(-c4csc(C)n4)c3)n2)cc1 44213863 NDNRTJYEBKFXCG-OAHLLOKOSA-N 446.532 4.551 0 40 IJAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cccnc1Cl 57314097 LPSDWFMXGKAKND-SNAWJCMRSA-N 446.526 4.921 0 40 IJAB Cc1cccc(-c2noc(-c3sc4ncn(Cc5ccc(F)cc5)c(=O)c4c3C)n2)c1 67260292 YBRDDCJVRJJKLQ-UHFFFAOYSA-N 432.480 4.979 0 40 IJAB CC(=O)N(c1nc(COC(=O)[C@@H](C(C)C)N2CCCC2)cs1)c1cccc(C)c1C 72294131 NGAJJMHQPBWNPV-OAQYLSRUSA-N 429.586 4.608 0 40 IJAB NC(=O)NCc1ccc(NCc2cc(Br)ccc2OCc2ccccc2)cc1 95467766 UCSLRHWDLXLQLL-UHFFFAOYSA-N 440.341 4.809 0 40 IJAB Cc1cc(S(=O)(=O)Nc2c(F)cc(F)cc2Br)sc1Br 95964410 VYOJPEDOBWINJE-UHFFFAOYSA-N 447.120 4.661 0 40 IJAB Cc1cc(O)cc(C)c1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 98089160 RHSSAHKTHNKPGU-XMMPIXPASA-N 431.488 4.543 0 40 IJAB CCOc1ccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1 100426592 YVLHKIWNOHKZBG-NHCUHLMSSA-N 425.504 4.572 0 40 IJAB CC(C)C[C@H]1Nc2ccc(Br)cc2-c2nc(=O)c(-c3ccc(F)cc3)nn21 101523348 VRYLRODQHUHQCL-KRWDZBQOSA-N 429.293 4.844 0 40 IJAB CC(=O)Nc1ccc(NC(=O)N[C@@H]2CCN(C(C)C)[C@@H]2c2ccc(Cl)c(F)c2)cc1 108492443 YVPCDJJNWZBXTP-NHCUHLMSSA-N 432.927 4.783 0 40 IJAB Cc1cccc(C)c1NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 113962644 GACCXNHBKGTHRN-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB CCOc1c(Br)cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1OC 222574320 ISRIUYZCWOCMCQ-RZAIGCCYSA-N 448.386 4.841 0 40 IJAB COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(C)=O 223406850 HWSPYXBTDXMMGK-XMMPIXPASA-N 436.939 4.755 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223830203 URTBZZJFRAHEOF-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C)cc1 224522236 ZTCMJZKDFVGMHV-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c1 224566872 DMPUUVCLEDTQEJ-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1C 224803017 UKSDZNRJMHUKMZ-GOTSBHOMSA-N 436.581 4.714 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 225006990 UAKUTSDTSUZFOV-UHFFFAOYSA-N 448.394 4.681 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1C 225149890 RGUIGNFPGGJVNE-GOTSBHOMSA-N 433.581 4.861 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 225211034 LZZPDQLYVSONBW-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 225244344 XFHOMWTWIPWXCK-OALUTQOASA-N 428.548 4.660 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 225247541 VTRGLUFYYPTGIA-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 225423815 KFIZERFDJFMIOB-LEWJYISDSA-N 426.626 4.852 0 40 IJAB O=C(NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)c1csc(-c2ccccc2)n1 225619713 HRQVXYOIVRZGSL-UHFFFAOYSA-N 445.544 4.839 0 40 IJAB CC(C)c1nc(Cc2ccc(NC(=O)c3ccc(I)cc3)cc2)no1 226095678 MFWRLIPZYBTNBO-UHFFFAOYSA-N 447.276 4.641 0 40 IJAB CN(CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccc1F 257270369 MTXLTOLDZUEUJH-JOCHJYFZSA-N 441.934 4.853 0 40 IJAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5cnccc5c4)C3)CCCC2)cc1 257339387 ZBMCDCQCIIEDFA-QFIPXVFZSA-N 444.575 4.773 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1 260504492 IRMBJOQTBKBDMD-HSZRJFAPSA-N 430.614 4.753 0 40 IJAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408623862 QDBPIONAKFTYMK-UHFFFAOYSA-N 440.487 4.877 0 40 IJAB CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C[C@H](C)c2ccccc2)CC1 585166499 SEUBUGIXRJMATM-QFIPXVFZSA-N 427.592 4.923 0 40 IJAB COc1ccc(-c2cccc(C(=O)Nc3ccc(OCCN4CCOCC4)cc3)c2C)cc1 643551873 NHFQJIBJMQBCBK-UHFFFAOYSA-N 446.547 4.634 0 40 IJAB Nc1c(C(=O)Nc2ccc(Br)cn2)sc2nc3c(cc12)CCCCCC3 691655 MNOKJXWOJNOMNS-UHFFFAOYSA-N 431.359 4.947 0 40 IJAB COc1cc2cc(C)c3nnc(SCC(=O)Nc4cccc(C)c4C)n3c2cc1OC 877327 UGGSZJLQIXDLCK-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB COc1cc2cc(C)c3nnc(SCC(=O)Nc4ccccc4Cl)n3c2cc1OC 877355 JXRAIJFXJOINHO-UHFFFAOYSA-N 442.928 4.592 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1Br 915437 PGSKPNBHMBZIKJ-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB COc1cccc(C(=O)N(CCc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)c1 1346812 XCSZHUDSHXOLDE-UHFFFAOYSA-N 426.516 4.730 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1 2430909 BJKVJZVJBNASKC-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB CC(C)N(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C 2625860 DXTADVUDADEFMK-UHFFFAOYSA-N 444.000 4.836 0 40 IJAB COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)OCc1ccccc1 3273548 HTBBXDLQSIXXNM-UHFFFAOYSA-N 425.868 4.723 0 40 IJAB CCOc1ccc(C(=O)NCCSc2ncc(-c3ccc(C)cc3)[nH]2)cc1OCC 4315422 UGRCGMPSIBULGZ-UHFFFAOYSA-N 425.554 4.705 0 40 IJAB Nc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(cc12)N1CCC3CC1 8590912 GYTTVZAIJDBNAT-UHFFFAOYSA-N 429.343 4.591 0 40 IJAB CC(C)(C)C(=O)N[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)c1cccc2ccccc12 8762078 TVSDOSQWEKQJDR-VWLOTQADSA-N 443.591 4.782 0 40 IJAB CCN1C(=O)[C@@](O)(CC(=O)c2c(C)c(C)c(C)c(C)c2C)c2cc(Br)ccc21 8921911 YPAVEKMZGLMFQN-HSZRJFAPSA-N 444.369 4.818 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CCCc3ccccc32)n1Cc1ccccc1 8966226 NAOFSPXWXUZGMW-UHFFFAOYSA-N 444.560 4.966 0 40 IJAB O=C(Cn1cnc2sccc2c1=O)Nc1ccccc1Sc1ccc(Cl)cc1 9052851 MMLYTTQQNSYEAY-UHFFFAOYSA-N 427.938 4.901 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc1 9062151 PBMYOYMUXVIKTI-UHFFFAOYSA-N 430.489 4.718 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc4ccccc4n3)c2)c1 9120003 KWZFJOCDQXBSKO-UHFFFAOYSA-N 431.517 4.905 0 40 IJAB CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3F)=NN12 9498688 LEFWCSGHWUHPTK-FQEVSTJZSA-N 444.348 4.944 0 40 IJAB Cc1cc(C)cc(-n2c(S[C@H](C)C(=O)NC3CCCCC3)nc3ccccc3c2=O)c1 10368651 NDHVKAQPTKDZHT-GOSISDBHSA-N 435.593 4.932 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccncc4)C3)cc2N1 12183524 GVALRRZMAUSVMZ-BPQIPLTHSA-N 435.494 4.632 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1OC 12248596 DWKWALMNJDVHKK-UHFFFAOYSA-N 439.415 4.503 0 40 IJAB O=C(Cc1cnc(-c2ccccc2F)s1)N1CCC(O)(c2ccc(Cl)cc2)CC1 12323349 KJIIYTJBWXBCEV-UHFFFAOYSA-N 430.932 4.655 0 40 IJAB COc1ccc2nc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)[nH]c2c1 12540050 SLZDJEUTATYFOY-AWEZNQCLSA-N 438.578 4.680 0 40 IJAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(N2CCCCC2)cc1 12567024 RNRVDUCAJAJPKE-UHFFFAOYSA-N 429.520 4.838 0 40 IJAB CN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2C1=O 12763732 DAFKDUSXYJGHJX-UHFFFAOYSA-N 432.288 4.595 0 40 IJAB CCOc1ccc([C@H](C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1 12919897 KGKYDFMNBZKNLS-INIZCTEOSA-N 438.597 4.584 0 40 IJAB CCn1c(-c2cccc(C)c2)nn(CN(C)CC(=O)Nc2ccc(Cl)cc2)c1=S 13071969 YJDMHFUIHCLJMJ-UHFFFAOYSA-N 429.977 4.591 0 40 IJAB CCCCOc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(OC)cc2OC)cc1OCC 13075930 JOCNQFKUAJCGIQ-INIZCTEOSA-N 430.497 4.710 0 40 IJAB CC(C)Cc1ccc([C@@H](C)NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 13112426 VBIYVFHPBMAANO-MRXNPFEDSA-N 445.489 4.774 0 40 IJAB CCC1=CO[C@](CC)([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)CC1 13511956 SCQXXMAARAHUFR-HZLPDVBGSA-N 432.520 4.618 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c1 14117209 VJDHGNOMHFJENV-UHFFFAOYSA-N 430.961 4.704 0 40 IJAB COc1ccc(-c2nn(CN3C[C@H](C)O[C@@H](C)C3)c(=S)n2C2CCCCC2)cc1OC 14242254 KHTRIMRYJIGPBW-IRXDYDNUSA-N 446.617 4.670 0 40 IJAB CCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(C(C)C)C(C)C)CC2=O)cc1 15922076 SBLACNFRFNAOSI-OAQYLSRUSA-N 446.595 4.765 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2Cl)c1 16637100 IPYOBTSDUVPOTN-UHFFFAOYSA-N 440.352 4.624 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cc3c(C)nn(CC(C)C)c3s2)c1C 18359196 CWVBULUKUUCRQZ-OAHLLOKOSA-N 429.542 4.638 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)c1C 19192005 ZBQFIOMSDUFHRY-UHFFFAOYSA-N 439.924 4.809 0 40 IJAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2cccc(C)c2)nc(C2CC2)n1 19234834 CMOOGOCXKFPQJD-HSZRJFAPSA-N 439.563 4.828 0 40 IJAB Cc1cc(C)n(CCCC(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)n1 19574048 JCDHKFODFRECNY-MRXNPFEDSA-N 449.477 4.550 0 40 IJAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 19962153 VQAGIGPCEIKNGG-JOCHJYFZSA-N 444.922 4.849 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1C 20106390 UFSQJQCIKGWFHN-IBGZPJMESA-N 440.540 4.515 0 40 IJAB O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2ccc(O)cc2)on1 20137463 HSWJYZZIJYONGE-UHFFFAOYSA-N 429.263 4.851 0 40 IJAB O=C(CSc1ccc(F)cc1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24919090 VSNRWXCBUCWMLI-UHFFFAOYSA-N 445.560 4.525 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1cc(Br)ccc1OC 25274696 JFDXUBMMZGIZQB-RMKNXTFCSA-N 446.301 4.553 0 40 IJAB O=S(=O)(Nc1ccccc1-c1nc(C2CC2)n[nH]1)c1cc(C(F)(F)F)ccc1Cl 27597738 DXEBDVIHLAGZRR-UHFFFAOYSA-N 442.850 4.822 0 40 IJAB COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(Cn2ccc4ccccc42)n3C)cc1 31820256 CHYDODQOHXLLGM-UHFFFAOYSA-N 440.503 4.602 0 40 IJAB COc1ccc(-c2nn3c(c2C)NC(=O)C[C@@H]3C(=O)Nc2ccc(Cl)cc2Cl)cc1 32101362 QRQSHBHWJREQMO-QGZVFWFLSA-N 445.306 4.696 0 40 IJAB O=C1S/C(=C/c2ccccc2Cl)C(=O)N1CC(=O)N1CCCC[C@H]1c1cccnc1 33585619 KSZBMXRURBDOQR-LPGQDOADSA-N 441.940 4.525 0 40 IJAB O=C(Nc1nnc(-c2ccccc2Cl)s1)C1CCN(C(=O)Nc2ccccc2)CC1 35313172 BZQDAWOFAKJPOX-UHFFFAOYSA-N 441.944 4.741 0 40 IJAB Cn1c(-c2ccccc2)c(C(=O)CN2CCN(c3ccc(F)cc3)CC2)c2ccccc21 35529649 RPAVSQBQZUZGIL-UHFFFAOYSA-N 427.523 4.989 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1OCC 44886581 PIVAVGQIEXIULP-HZPDHXFCSA-N 433.570 4.859 0 40 IJAB Cc1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1N1CCCC1=O 44900601 RYNJKZSGJWCDSB-UHFFFAOYSA-N 433.744 4.883 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC4CCCC4)cc3c2)cc1 46058588 DALPEDUOSLBFIZ-UHFFFAOYSA-N 428.579 4.707 0 40 IJAB Cc1nc(C)c(Cl)c(OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1Cl 72242769 MGFGFIXOOFOTMA-UHFFFAOYSA-N 444.746 4.513 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1CC1=Cc2cc(OC)ccc2OC1 72370363 LHCBWVNDOVLQJR-IBGZPJMESA-N 448.588 4.752 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)Sc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 219389564 VPERHAZFIKBKFW-RBUKOAKNSA-N 426.003 4.882 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 223516580 KOHWNHVKXKFMPO-IBGZPJMESA-N 447.044 4.949 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(C)c(C)c2)cc1 223557011 ZUOZZKGSQJZRGL-UHFFFAOYSA-N 428.598 4.504 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(C)c(Cl)c2)cc1 223608265 JEIMCZPBQHVTQN-UHFFFAOYSA-N 449.016 4.849 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1 223976962 PBIVBAYJWCWNSP-GOSISDBHSA-N 445.401 4.552 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 224029532 WGUFTTUUXKAELW-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CN(c1cccc(C(=O)Nc2ccc(F)c(F)c2)c1)S(=O)(=O)c1ccc(Cl)cc1 224272448 XYNJBWRXNDPBMA-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB COc1ccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224455291 HELYIAJNOSWHOG-KRWDZBQOSA-N 449.016 4.630 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 224529354 NYTAKBLIYWRNTG-HSZRJFAPSA-N 440.609 4.654 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(C)cc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224730536 TYXGJYFXDWJWOI-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224787107 CRCQOASPNOJVRI-LJQANCHMSA-N 442.987 4.893 0 40 IJAB O=C(O)C[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1Cl 225225144 FOVAGGRDCUBQMK-GFCCVEGCSA-N 449.157 4.653 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 225413876 IJLFCXPIOWKBHB-XMMPIXPASA-N 448.563 4.561 0 40 IJAB O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2F)CCOCC1 225571665 QGGMCZPFDFMYSQ-UHFFFAOYSA-N 440.559 4.767 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)ccc1C 225637387 LFNRVICAXZCHRY-VWLOTQADSA-N 448.994 4.885 0 40 IJAB CN(c1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 225981044 STTOAMZONUDZOI-UHFFFAOYSA-N 449.359 5.000 0 40 IJAB CCc1cc(Br)cc(C)c1NC(=O)c1cn2c3c(cccc3c1=O)CCC2 226093545 GEPKCWHFVAUNFS-UHFFFAOYSA-N 425.326 4.833 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CCC2CCCC2)CC1 257251955 JSZFNXLUAGGPEE-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB Cc1cc(Nc2ccnc(CC3C[C@@H]4CC[C@H](C3)N4C(=O)c3cccc(Cl)c3)n2)[nH]n1 257285046 PFKBHFSMGCTFTL-QNBRMCRTSA-N 436.947 4.531 0 40 IJAB COc1ccccc1CC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12 257309524 UBGXRJHKCGVZSA-GBXCKJPGSA-N 441.955 4.813 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 260917424 DFOYEPSOSYQATO-DLBZAZTESA-N 449.016 4.559 0 40 IJAB O=C(c1cccc(C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)c1)N1CC2C[C@H]3CC1C[C@@H](C2)C3 519378093 JTNNVAZUMFBBMC-KXXQSNMVSA-N 432.608 4.988 0 40 IJAB CCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccncc1 796402 GYKPJDFCSNTSDG-UHFFFAOYSA-N 446.374 4.552 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)ccn3)n2-c2ccccc2)cc1 995875 AEQROKJJMGBXFZ-UHFFFAOYSA-N 444.564 4.622 0 40 IJAB Cc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2C)c1 1357097 SGFGAFHBHMUGAV-JOCHJYFZSA-N 434.565 4.602 0 40 IJAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1 1429987 UOZAXQAGQUMWAI-UHFFFAOYSA-N 427.913 4.773 0 40 IJAB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1CCCc1ccccc1 2448167 GPZQSGOEEPHTAI-UHFFFAOYSA-N 441.560 4.791 0 40 IJAB Cc1ccc(Nc2nc(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cs2)cc1 2657266 XRLHKMLIOGEGJU-SFHVURJKSA-N 425.535 4.741 0 40 IJAB Cc1cccc(CN2CCc3c(OCC(=O)Nc4cccc(C)c4C)cccc3C2=O)c1 2716548 DSPQYFZGVQKMJK-UHFFFAOYSA-N 428.532 4.828 0 40 IJAB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1cccc(Cl)c1)C(F)(F)F 3103403 KGBCAOZNVZDDTB-QGZVFWFLSA-N 435.229 4.657 0 40 IJAB O=C1N/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccccc1 8451355 WRQTVVJNAYOXOF-OEAKJJBVSA-N 425.463 4.922 0 40 IJAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)C(=O)Nc1ccccc1-c1ccccc1 8716099 QFXYYLLMNJOADX-JKSUJKDBSA-N 446.528 4.970 0 40 IJAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2F)CC1 9063500 VWTNNYSBVUOBFP-UHFFFAOYSA-N 445.538 4.606 0 40 IJAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1cccnc1Cl 9119949 AEDGXPMEBKYTDP-UHFFFAOYSA-N 439.924 4.910 0 40 IJAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1cccc(OC(C)C)c1 9348627 AITSGTBZNXOIKY-HXUWFJFHSA-N 448.500 4.795 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 9350349 FYXKMYYVSTWEOZ-ZDUSSCGKSA-N 446.370 4.817 0 40 IJAB CCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435445 XLDGOUMUGOPRGL-UHFFFAOYSA-N 442.556 4.600 0 40 IJAB O=C(Nc1ccc(Cl)cc1)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 9447211 NFBSNVMRDXRJIV-UHFFFAOYSA-N 428.879 4.603 0 40 IJAB O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1ccc2c(c1)OCCO2 9597047 BDSCSBYOQZVTMH-UHFFFAOYSA-N 446.484 4.530 0 40 IJAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1O 9615074 DIUPDWOHJWSAQX-UHFFFAOYSA-N 430.961 4.615 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3cc(Cl)ccc3C)cs2)c1 9659240 OCNAVMGBEYHDSX-UHFFFAOYSA-N 445.928 4.556 0 40 IJAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cc2cc(Cl)ccc2o1 9789202 DHQQPUYYNYIFGQ-UHFFFAOYSA-N 444.874 4.765 0 40 IJAB COCCn1c(SCc2ccccc2Cl)nc2ccc(Br)cc2c1=O 10811496 DABGQEFPEGYZEZ-UHFFFAOYSA-N 439.762 4.751 0 40 IJAB COc1cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc(OC)c1Br 11198502 VVUUHSWUBHKHQU-UHFFFAOYSA-N 445.269 4.564 0 40 IJAB CN(C(=O)Cc1ccccc1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12326057 SNGMNHSMCMLAKZ-UHFFFAOYSA-N 431.561 4.705 0 40 IJAB CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1 12441047 MVGOPUPQCICLHU-UHFFFAOYSA-N 429.879 4.520 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)n2)cc1 12690807 UCNGRJBGHMFRIW-UHFFFAOYSA-N 444.560 4.801 0 40 IJAB CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]12 12868732 YHGXHXTZNBXLKF-SDALGSIISA-N 430.629 4.877 0 40 IJAB biogenic CCCC(=O)Nc1ccc(-c2csc(NC(=O)[C@@]3(C)Cc4ccccc4C(=O)O3)n2)cc1 12922777 FLUFGTDBVJHRFC-XMMPIXPASA-N 449.532 4.659 0 40 IJAB CCc1cccc2c(C(=O)[C@H](Sc3nnnn3C[C@@H]3CCCO3)c3ccccc3)c[nH]c12 13163934 XEDJIPGIKYRRQX-FDDCHVKYSA-N 447.564 4.612 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 13811078 ILHSREBFKREXTF-DSITVLBTSA-N 442.515 4.753 0 40 IJAB Cc1cc(C)n(CCCNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n1 14113481 DHBVVPWGIZXSDL-UHFFFAOYSA-N 447.970 4.755 0 40 IJAB COc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)cc1Cl 14141442 XGUOWTDFXMXFKZ-UHFFFAOYSA-N 434.883 4.857 0 40 IJAB O=S(=O)(c1ccc(N[C@H](c2ccc(F)cc2)c2cccs2)nc1)N1CCCCC1 14169818 MAEOXCYQVQBBJJ-OAQYLSRUSA-N 431.558 4.658 0 40 IJAB Cc1nnc(SCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)n1Cc1ccccc1 14201733 SWEMXLHQSAGHMV-IBGZPJMESA-N 449.605 4.700 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1nnc(SCc2ccccc2)s1 14582739 XKVUBHDWRXDUIK-UHFFFAOYSA-N 436.356 4.610 0 40 IJAB Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4nc5ccccc5s4)CC3)nc12 15882471 LCXGLGLNVAWUSE-UHFFFAOYSA-N 428.970 4.830 0 40 IJAB COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)c1 15911175 PFEJOYJUIAUBOQ-UHFFFAOYSA-N 438.484 4.630 0 40 IJAB Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 16992264 NUXYMTDJKGOUIU-UHFFFAOYSA-N 444.475 4.797 0 40 IJAB Cc1ccccc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 17098678 WECQIXUXHDXKCO-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB Cc1c(N2C(=O)[C@H](C)S[C@@H]2c2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 17197798 XHYGQADZTOROSN-YEJXKQKISA-N 448.375 4.958 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cccnc3)cc2n1 19083826 IDMLJSKPXRMFLH-MRXNPFEDSA-N 431.462 4.808 0 40 IJAB CNc1cc([C@@H]2CCCN(C(=O)c3ccc4oc(C)cc4c3)C2)nc(-c2cccnc2)n1 19126373 PBQFSBKGIYFTKM-LJQANCHMSA-N 427.508 4.655 0 40 IJAB CCCCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)c1 20672454 UTKPPUSSKCDWME-HSZRJFAPSA-N 435.524 4.694 0 40 IJAB COc1cccc(CN(C(=O)CSC2=NCCS2)C23CC4CC(CC(C4)C2)C3)c1 24503936 FPNIEFIKDIXBRI-UHFFFAOYSA-N 430.639 4.829 0 40 IJAB CC(=O)c1sc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(C)cc3)C2)nc1-c1ccccc1 24844829 SQHQWLMRKHUIPR-FQEVSTJZSA-N 447.560 4.812 0 40 IJAB CCc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCCC2)cc1 28402863 OCWQHFYPDJXQEY-OAQYLSRUSA-N 438.955 4.966 0 40 IJAB O=C(NCc1ccc(Cn2cncn2)cc1)c1sc(-c2ccco2)nc1-c1ccccc1 32753458 VQJDYRSXKNQPHQ-UHFFFAOYSA-N 441.516 4.640 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2cccc(-c3nc(-c4ccccc4)no3)c2)cc1 33012328 BPFGSUWXQRFBQV-UHFFFAOYSA-N 443.459 4.598 0 40 IJAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1csc(-c2ccsc2)n1 39983769 YYHJKZLIARFSBP-GOSISDBHSA-N 430.551 4.866 0 40 IJAB C[C@@H]1CCCN(Cc2ccc(NC(=O)c3nc(N4CCCCC4)ncc3Cl)cc2)C1 40145529 HLHNBRYOXFSKLM-QGZVFWFLSA-N 427.980 4.605 0 40 IJAB CCc1ccc(C(=O)COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1 61550389 BSKQNBNFRHEMPM-UHFFFAOYSA-N 436.529 4.571 0 40 IJAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)C)c3)c2=O)c1C 67218512 YOACUTSCUFHPDI-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(C)C 69534028 WZWBAMJBQWMMIE-UHFFFAOYSA-N 434.577 4.639 0 40 IJAB Cc1nn(-c2ccc(C(=O)N(C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c1Cl 71999287 UUVYGLCWKHFZHQ-UHFFFAOYSA-N 446.979 4.614 0 40 IJAB CC(C)(C)c1cc([C@H](c2ccc(F)cc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O 95351642 OKLZUMGNKSVRAO-DEOSSOPVSA-N 442.619 4.826 0 40 IJAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)s1 96504084 GYDPYLPKPHFOAC-ROQZPYQZSA-N 440.550 4.948 0 40 IJAB COc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)NCc5ccccc5CN(C)C)(C4)C2)C3)cc1 100802032 RODZRBDTMWRJGK-QHSPCKSISA-N 432.608 4.911 0 40 IJAB CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)s1 102335162 ITZYXHBHKCGWKW-LSOMNZGLSA-N 426.538 4.809 0 40 IJAB COc1ccccc1CN1CC(O)=C(c2nc(-c3ccc(OC)c(OC)c3)cs2)C1=N 102732915 SQZNRNXYIVUMNL-UHFFFAOYSA-N 437.521 4.598 0 40 IJAB Cc1cc2c(cc1C)n([C@@H]1CC(=O)[C@H]3OC[C@H]1O3)c(=S)n2Cc1ccccc1Cl 102992245 RFAHFSKNQAUVLL-NRSPTQNISA-N 428.941 4.746 0 40 IJAB COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1 103177135 BKUWZPLPHFMTCP-NVQXNPDNSA-N 446.503 4.963 0 40 IJAB O=C(NCCCN1CCCc2ccccc21)[C@@H]1CCCN(Cc2ccccc2Cl)C1 222597641 SZEYBJUGBGQYNT-JOCHJYFZSA-N 426.004 4.511 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)cc1 223244654 VSTABODNYVJOBC-MSOLQXFVSA-N 445.401 4.632 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 224631588 FXUZYCMJXMHOQC-HSZRJFAPSA-N 426.626 4.808 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)Cc1c(Cl)cccc1Cl 224674353 GGACGSRWSDGOIE-CQSZACIVSA-N 425.331 4.617 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224838143 ILXGIKCUGXQYEW-GOSISDBHSA-N 445.003 4.960 0 40 IJAB COc1ccc(-c2cnc(CCC(=O)Nc3cccc(Br)c3)o2)c(OC)c1 224867441 RQUAPZDMHGOSPU-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 225223451 HLZARAGWQTVRAQ-NRFANRHFSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCSCc1ccccc1 225236110 KZGMPIUPWCOOCM-RTBURBONSA-N 430.589 4.781 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 225549627 XPFSOHAWRMBMBY-SFHVURJKSA-N 430.976 4.784 0 40 IJAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)c(C)c1 225554161 LLPNTQMWSWPRLI-KNQAVFIVSA-N 449.016 4.625 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3cccc(C)c3)CCOCC2)ccc1OC(C)C 225772140 YECWQOCYGVCCTL-UHFFFAOYSA-N 425.525 4.646 0 40 IJAB CCC[C@@H](C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 408547454 JQPDLGPJFREXOK-OAHLLOKOSA-N 443.396 4.802 0 40 IJAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)oc12 408701199 TZCXHKSFBMPORK-UHFFFAOYSA-N 436.489 4.803 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(Cc2ccc(OC)cc2)CC1 585166182 NFJBYGNZEXEYPV-UHFFFAOYSA-N 443.591 4.718 0 40 IJAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1C 642151599 FOGCAZKQECNPMB-UHFFFAOYSA-N 442.494 4.706 0 40 IJAB O=C1C[C@@H]2CCN(C(=O)Nc3cccc(Cl)c3)C[C@@H]2CCOc2ccc(F)cc2N1 1534646268 HJHKXAPRKZEVJS-GJZGRUSLSA-N 431.895 4.760 0 40 IJAB O=C(CC(F)(F)F)N1CCC2(CC1)Cc1ccccc1CN(CC1CCCCC1)C2=O 1565553344 UZJJLJHQRIQAFN-UHFFFAOYSA-N 436.518 4.713 0 40 IJAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1c(Cl)cc(Cl)cc1Cl 1663057180 UXHAYESRYNSEHQ-KRWDZBQOSA-N 430.740 4.812 0 40 IJAB COC(=O)c1cc(Br)sc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 1690170124 HLTVNWZBFVNHMM-UHFFFAOYSA-N 436.324 4.974 0 40 IJAB COc1cccc(OC)c1OCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1307749 AYXBMZHNZDRCEB-UHFFFAOYSA-N 436.895 4.813 0 40 IJAB COc1cc(C(=O)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc(OC)c1OC 2763100 RNMOLOWMEUHUMJ-UHFFFAOYSA-N 447.894 4.619 0 40 IJAB Cc1ccc(C)c(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c1 2796926 IEVLJUKJGNHYQX-UHFFFAOYSA-N 436.475 4.919 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)o1 9053251 HCHVXNDRQBVDGE-FQEVSTJZSA-N 437.546 4.805 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)o2)c1 9157886 YDYFUHRQPFKJAW-UHFFFAOYSA-N 438.553 4.678 0 40 IJAB CN(C(=O)CSc1nnc(-c2ccco2)o1)[C@@]1(c2ccccc2Cl)CCCCC1=O 9619824 BEXZRYGXDWYHBS-OAQYLSRUSA-N 445.928 4.572 0 40 IJAB COc1ccc(NC(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1 9669321 SUNSRSNGCPYKPP-RUZDIDTESA-N 425.488 4.751 0 40 IJAB O=C(c1ccc(-n2nncc2-c2ccccc2)cc1)N1CCN(c2ccccc2Cl)CC1 9704660 IQKSIDFMJBWWKK-UHFFFAOYSA-N 443.938 4.550 0 40 IJAB Cc1cc(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)n(-c2ccccc2)n1 9780437 FCPLQYOSEGDEME-UHFFFAOYSA-N 431.565 4.609 0 40 IJAB Cc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)cc1 9829916 JWWDEZYLGXMGGZ-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB COc1ccc(-c2s/c(=N\C(=O)c3cccnc3)n(C)c2-c2ccc(OC)cc2)cc1 10041690 FDVUCJUNRARXPP-LCUIJRPUSA-N 431.517 4.574 0 40 IJAB Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)N1CCC(Cc2ccccc2)CC1 10157591 SORXCAASPDNGGZ-UHFFFAOYSA-N 427.508 4.765 0 40 IJAB Cc1cccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c1 10448036 GUMRAMKPSWOICX-SANMLTNESA-N 430.573 4.742 0 40 IJAB CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)sc2c1CCCC2 11915933 NIYABTSGXPYUCP-UHFFFAOYSA-N 429.929 4.937 0 40 IJAB COc1ccc(CC(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccccn2)cc1 12089193 UEASBQJKEOPJGB-UHFFFAOYSA-N 438.531 4.627 0 40 IJAB CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)Cc4ccccc4F)C3)cc2n1 12220358 JXVMWUJJRJXJAQ-MRXNPFEDSA-N 448.464 4.959 0 40 IJAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3cccs3)n2)cc1OC 12442302 ZWVUROGHTOMKJM-UHFFFAOYSA-N 426.523 4.635 0 40 IJAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1c(C)cccc1C(C)C)C2=O 12987854 WOQHESFOXHJFEM-UHFFFAOYSA-N 427.589 4.974 0 40 IJAB CCN(CC)C(=O)c1cccc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c1 13040445 VHQUNMPKVVNNDO-UHFFFAOYSA-N 429.369 4.893 0 40 IJAB FC(F)(F)c1cccc(NC(=S)NNC(=S)Nc2cccc(C(F)(F)F)c2)c1 13685403 NKROVSWVXCCIHY-UHFFFAOYSA-N 438.422 4.912 0 40 IJAB CCCCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc2c1=O 14093133 FZSZDGROEHVULX-CVEARBPZSA-N 427.545 4.694 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14271947 AQLFNRZZNHWDBC-UHFFFAOYSA-N 448.819 4.542 0 40 IJAB COc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(Br)c1OCc1ccccc1 16438011 YOXJMKRIAPEQEJ-WOJGMQOQSA-N 441.325 4.566 0 40 IJAB COc1cc(CCC(=O)N2CCC(c3nc4cnccn4c3NC(C)(C)C)CC2)ccc1C 19214634 ZENRMIKPLWPERL-UHFFFAOYSA-N 449.599 4.596 0 40 IJAB CCN1CCN(C(=O)[C@H]2CC=CCC2)C[C@@H](Cc2ccccc2-c2ccccc2OC)C1=O 19527672 LOKSIDLLQNSJDP-JTHBVZDNSA-N 446.591 4.568 0 40 IJAB Cc1noc(C)c1C(=O)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19580040 VHKKABHKHIUMHT-NRFANRHFSA-N 440.507 4.864 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CCc2ccccc2)ncc1C(=O)Nc1ccc(F)cc1 19765030 CRZLLYHHTPFGAS-HSZRJFAPSA-N 446.526 4.863 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1OC 20495069 HQADGOGTIHKFMQ-UHFFFAOYSA-N 430.548 4.629 0 40 IJAB COc1ccccc1-c1noc(CSc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)n1 23222782 VPIKMRIOOVBUDF-LLVKDONJSA-N 439.566 4.749 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](NCc2ccccc2CN2CCOCC2)c2ccccc2)c1 23908667 FDTYEJBZWRNCFM-MHZLTWQESA-N 443.591 4.605 0 40 IJAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 24871676 ACSSMMXISKTLNF-QGZVFWFLSA-N 444.988 4.947 0 40 IJAB Cc1sc2ncn(CCC(=O)N3CCc4sccc4[C@H]3c3ccccc3)c(=O)c2c1C 25903222 MVDZJFRMRDGXPO-JOCHJYFZSA-N 449.601 4.701 0 40 IJAB Cc1cc(=O)n2nc(-c3ccccc3)cc2n1C[C@@H](O)Cn1c2ccccc2c2ccccc21 28916480 ZLAVADDYAMQHHR-OAQYLSRUSA-N 448.526 4.640 0 40 IJAB Cc1nc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)n(C[C@@H]2CCCO2)c1C 32739681 GKPYINRDYDNTKC-JTSKRJEESA-N 427.614 4.527 0 40 IJAB COc1cc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c(OC)cc1Cl 32760157 BIXFPHMKUOYJIS-UHFFFAOYSA-N 443.784 4.953 0 40 IJAB Cc1cccc(NC(=O)CCn2c(=O)cc(C(F)F)c3cn(Cc4ccccc4)nc32)c1 36621517 OVOAVKYUHKHCKJ-UHFFFAOYSA-N 436.462 4.521 0 40 IJAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 53517403 USIQUBDFTCIKRJ-VWLOTQADSA-N 440.547 4.655 0 40 IJAB CC[C@H]1CCc2nc(NC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)sc2C1 59318399 OJGIATIHJWSDJZ-LBPRGKRZSA-N 435.475 4.818 0 40 IJAB CCCC[C@H](CC)Cn1c(SCCS(C)(=O)=O)nnc1-c1ccc(Cl)cc1 62582258 XDIXHELWIZDESE-HNNXBMFYSA-N 430.039 4.952 0 40 IJAB O=c1[nH]nc(SC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1C[C@H]1CCCO1 70014784 IRBIFHCQKPZXBK-QGZVFWFLSA-N 436.364 4.939 0 40 IJAB COc1ccccc1Cc1nnc(C2(c3ccc(Br)cc3)CCOCC2)o1 71889963 GPOZTYUOCKLFIR-UHFFFAOYSA-N 429.314 4.528 0 40 IJAB C[C@@H](NC(=O)Cn1ccc(=O)c2cccc(OC(F)(F)F)c21)c1ccc2ccccc2c1 72311086 PHURZIUOUWZMFU-OAHLLOKOSA-N 440.421 4.931 0 40 IJAB O=C(C1c2ccccc2Oc2ccccc21)N1CCC[C@@H](c2nc(-c3cccnc3)n[nH]2)C1 72334636 VJLYLJBKXFBVIK-GOSISDBHSA-N 437.503 4.511 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100867540 CHWXZBAEMSSPMQ-DHIUTWEWSA-N 427.522 4.652 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c(C)c1 113965653 ZBXFXWJIZIJKMV-SFHVURJKSA-N 437.005 4.689 0 40 IJAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@@]21C 118927598 JFAHDZYELPHHBK-DIEFCWMQSA-N 448.600 4.839 0 40 IJAB O=C(COC(=O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccccc1 138662727 KUSWOPHPTBPVTA-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB CC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccccc1F)S(C)(=O)=O 220586689 LKCGMZXEIOYLKE-OAQYLSRUSA-N 442.512 4.801 0 40 IJAB CCOc1ccc(N(CCCC(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 222617598 ZNNHKDFJGZSPKH-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1ccc(F)cc1F 222965709 LVLNUCQBKWUIJX-UHFFFAOYSA-N 448.878 4.622 0 40 IJAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1 223079881 ULTFHJFBPJHUTI-UHFFFAOYSA-N 434.467 4.688 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C 223480224 HIIBWQZBJJINDC-QZTJIDSGSA-N 437.005 4.606 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)NCCOc1ccc2ccccc2c1 223613905 OTJNTDLEQPUNOT-UHFFFAOYSA-N 434.717 4.830 0 40 IJAB O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224017627 WTWHONDDMYZRMG-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB Cc1ccccc1[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1Cl 224236161 RTWCKCUISJHVJY-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)n1-c1cccnc1 224427802 IAXPZBCQSHDMDA-PKTZIBPZSA-N 429.524 4.892 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 224438518 BDEFWYAIUCAIAL-IBGZPJMESA-N 437.367 4.624 0 40 IJAB CCOC(=O)c1cccc(N(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c1C 224629789 WCRXLAFRBTVGRJ-UHFFFAOYSA-N 446.352 4.702 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)cc1 224646134 VDDQGMHCLDQQDO-INIZCTEOSA-N 436.980 4.654 0 40 IJAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccccc3I)ccc21 225134001 HDHCYKIXEBWVLV-UHFFFAOYSA-N 438.290 4.501 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C3CCC3)c3nccs3)CC2)cc1F 257230552 GCVQNJQEDZVWJO-CBGDNZLLSA-N 443.588 4.784 0 40 IJAB Cc1ccc(Oc2ccccc2C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 257279018 OEQIKWNMLZGIMI-UHFFFAOYSA-N 435.423 4.925 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@@H]2CCCN(C(=O)c3cnn4c(C)cc(C)nc34)C2)n1 257307532 SZCLDUVKMICFSQ-HXUWFJFHSA-N 443.526 4.875 0 40 IJAB CC(C)NC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2ccccc2)CC1 257330311 XNVNDQKGQPRUNJ-UHFFFAOYSA-N 441.575 4.738 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)cc1 408547682 LFPTYFAZIWJCEZ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1cc(CNc2ccc(Br)cc2C)cc(I)c1O 408609217 MHIHKEHANIAGDF-UHFFFAOYSA-N 448.098 4.688 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1cccc(C(F)(F)F)c1 408661843 DDFNDXKCOQMKKW-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB CCN(CC)C(=S)Oc1ccc(C(=O)Nc2ccc3nc4c(nc3c2)CCCC4)cc1 408976434 QYOCCMOUZOLUAT-UHFFFAOYSA-N 434.565 4.766 0 40 IJAB CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2C)cc1 409103205 VFWDIEXCFUUFIN-UHFFFAOYSA-N 445.386 4.940 0 40 IJAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc2n1C 409169224 OXBXHDGPEJGDLB-ODLFYWEKSA-N 439.924 4.815 0 40 IJAB CCC(=O)Nc1cc(OC)c(C(=O)OCC(=O)c2ccc3ccccc3c2)cc1Cl 409183518 UWBPREVJMNWMLI-UHFFFAOYSA-N 425.868 4.890 0 40 IJAB COc1ccc([C@H](NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C(C)C)cc1OC 604418547 QCFPVJOLEOUZFL-HSZRJFAPSA-N 436.556 4.866 0 40 IJAB CNC(=O)c1cccc(CCNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1 1209992946 VBZCWGSWJNIUJL-UHFFFAOYSA-N 444.641 4.937 0 40 IJAB Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1Br 915439 NDYNSPFSOZEYED-UHFFFAOYSA-N 437.750 4.629 0 40 IJAB CCOC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1-c1ccc(OC)cc1 924663 BDULYGZKJADKNZ-UHFFFAOYSA-N 449.532 4.663 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 925199 WTJRMBWVNBZQOG-UHFFFAOYSA-N 428.561 4.956 0 40 IJAB Cc1cccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c12 926307 PQQBZCHFHDIQNU-UHFFFAOYSA-N 442.567 4.531 0 40 IJAB CCOC(=O)c1sc(NC(=O)CSc2ccc(Cl)cc2)c(C(=O)OCC)c1C 1927546 ARILMZUFZWUSMV-UHFFFAOYSA-N 441.958 4.794 0 40 IJAB CC(C)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 3015406 BYHXRCLHLNLYKZ-UHFFFAOYSA-N 431.536 4.599 0 40 IJAB aggregator Cc1ccc(SCCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3269133 ZERMTQNJUKWXQZ-UHFFFAOYSA-N 432.851 4.726 0 40 IJAB O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1 3660103 VQZNPZZSRMIXNZ-YBEGLDIGSA-N 438.233 4.782 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(C)cc2)cc1 8595774 HTZVUFKCOBCKCL-HSZRJFAPSA-N 427.460 4.905 0 40 IJAB aggregator COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1ccccn1 8740435 QEUTXHSKPGWBQK-NFBKMPQASA-N 445.544 4.552 0 40 IJAB biogenic CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1 8831291 WNHLMDNZOFMIEI-UHFFFAOYSA-N 442.297 4.681 0 40 IJAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)ccc2n1-c1ccccc1 9126700 RJSKOWPMVVOPQT-UHFFFAOYSA-N 437.858 4.922 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)c1 9189601 PAQKDNWLSMOHLS-HXUWFJFHSA-N 433.581 4.921 0 40 IJAB biogenic Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)c(F)c4F)c(=O)c23)s1 9462045 SUDNYOYZKJNSOU-UHFFFAOYSA-N 435.452 4.551 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 9462409 NZEUWKNIMGGIOJ-UHFFFAOYSA-N 445.953 4.796 0 40 IJAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(Cl)c2c(c1)OCCCO2 9463155 LLDXJSULLRTGKI-UHFFFAOYSA-N 438.915 4.739 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3F)n2C2CC2)n1 9469066 LZPBZQFCXRUYPW-UHFFFAOYSA-N 448.531 4.531 0 40 IJAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 9584580 IBYHIYOLUIIETH-UHFFFAOYSA-N 437.304 4.962 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccn2)cc1 9679297 XLOAFHFXXUXQNV-XMMPIXPASA-N 438.487 4.707 0 40 IJAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(OCc2cscn2)cc1 9713064 BMYORYDRRBWSPF-UHFFFAOYSA-N 445.548 4.959 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CC[C@@H]2CCCC[C@H]2C1 9950140 IMYXJEUWBVWJEO-UNMCSNQZSA-N 447.608 4.519 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(CN2CCCC2)cc1 9959590 OEWCMESTERGYGP-UHFFFAOYSA-N 428.945 4.717 0 40 IJAB Cc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10328851 OCWSPLURSHNOKU-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc21 11025661 IBGZFAXHCKLGMQ-UHFFFAOYSA-N 440.952 4.875 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(OCCOc2ccccc2)c1 12138021 OKSNPMJQPSBISN-UHFFFAOYSA-N 430.504 4.633 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 12996151 XPGBAGSQZWTCQM-UHFFFAOYSA-N 426.516 4.525 0 40 IJAB Cc1cccc(NC(=O)CN(C)C(=O)c2csc(COc3ccc(Cl)cc3)n2)c1C 13015440 VEFZJBPDYHZVJH-UHFFFAOYSA-N 443.956 4.703 0 40 IJAB CCc1ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 13038638 VUURMNXUYAEJPG-ZDUSSCGKSA-N 441.881 4.819 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)N1CCc2ccccc21 13100974 XEYQVDQXAQOIJW-UHFFFAOYSA-N 444.535 4.814 0 40 IJAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CCC3 13134994 LIDFICUKUKRHDE-CQSZACIVSA-N 427.595 4.722 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 13668308 VHYFZUJKWKLZFC-UHFFFAOYSA-N 442.968 4.545 0 40 IJAB O=C(CSc1nc2ccccc2s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 14138940 UYYFOVAEKWYIRK-KRWDZBQOSA-N 426.563 4.913 0 40 IJAB CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 14184252 ZWXAGSVKBLOIJP-UHFFFAOYSA-N 443.981 4.889 0 40 IJAB COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1 14269173 XJLDZKFHNJBEES-UHFFFAOYSA-N 445.500 4.821 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)c3ccccc3n2)cc1 14360511 BXQRSAZQOYHAEU-HTAPYJJXSA-N 432.520 4.762 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1 14831543 CAZRHRUVXMWAHQ-UHFFFAOYSA-N 433.961 4.993 0 40 IJAB CC[C@H](C)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)c(O)c1 16610492 RAOQXHJZRDLDRR-LBPRGKRZSA-N 437.359 4.560 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3s2)c1 16639353 CFTQBWWAPRRMQK-UHFFFAOYSA-N 442.566 4.560 0 40 IJAB C[C@@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1cccc2ccccc12 17840781 YGGPDXCDAAQVOA-OAHLLOKOSA-N 425.326 4.600 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)no1 19133789 NWOUAZFNMOFORL-GOSISDBHSA-N 425.529 4.530 0 40 IJAB c1ccc(-c2cnc3c(c2)[C@H](NCc2cccnc2)n2nc(-c4cccnc4)nc2S3)cc1 19374064 KVIHEPOIDOPPEA-HSZRJFAPSA-N 449.543 4.598 0 40 IJAB CCc1cc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)no1 19522625 JPTXQNSELYDJGG-GFCCVEGCSA-N 436.459 4.794 0 40 IJAB CCc1ccc2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)c(C)c2c1 19901891 ZJGSKEPKQIMVCB-NRFANRHFSA-N 426.944 4.760 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1 20241814 LYSYZUDVUWWWHN-UHFFFAOYSA-N 429.564 4.655 0 40 IJAB Cc1ccc(N2CCN(CN3C(=O)S/C(=C/c4cccs4)C3=O)CC2)cc1Cl 20266087 QZPVBZYOROCWFJ-LDADJPATSA-N 433.986 4.526 0 40 IJAB O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(Cc2ccccc2)CC1 21236652 ILSDIZRJNLZRNU-UHFFFAOYSA-N 428.561 4.559 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCN1C[C@@H](C)O[C@H](C)C1 21486612 GJFRGKIRGOOJGG-QZTJIDSGSA-N 444.597 4.646 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CCCCC3)no2)cc1 21805284 DSWBBEBAGKJZRN-JOCHJYFZSA-N 439.943 4.961 0 40 IJAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCC[C@@H]1c1cccs1 21846535 WRINHXYZEOVLJZ-MRXNPFEDSA-N 449.001 4.565 0 40 IJAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22427862 HNNSQASMXIWABN-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccccc1Cl 23077383 WDUITWRMNSZEME-UHFFFAOYSA-N 429.904 4.736 0 40 IJAB O=C(c1ccc(Cl)cc1)n1nc(NCc2cccs2)nc1NCc1cccs1 32666359 MSMJJCZLDPUJMA-UHFFFAOYSA-N 429.958 4.967 0 40 IJAB Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCCC2)cc1 40158919 RVTGUEURNPMIDI-SILNSSARSA-N 426.516 4.809 0 40 IJAB Cc1cn2c(=O)cc(COc3cc(NC(=O)c4ccccc4Cl)ccc3C)nc2s1 41077360 RXKUNLCCIYRSEH-UHFFFAOYSA-N 439.924 4.858 0 40 IJAB CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1cc(Cl)c(OC)cc1OC 49005579 FXXLRPSQYLQMEY-UHFFFAOYSA-N 428.920 4.834 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cc(C)ccc2OC)C12CCCCC2 49545598 PCPNEZQYWNZKSC-HSZRJFAPSA-N 436.552 4.531 0 40 IJAB O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)Nc1ccc(F)cc1Br 51364538 SDRCNHCHTBFLSK-OAHLLOKOSA-N 427.273 4.747 0 40 IJAB O=C(N[C@H]1CCN(CC(F)(F)F)C1)c1sc2cc(C(F)(F)F)ccc2c1Cl 61582033 XCBZMYLOEYWXAE-VIFPVBQESA-N 430.801 4.940 0 40 IJAB Nc1c(Br)cc(NC(=O)c2ccccc2Br)cc1Br 72229750 BKVFWYSXSONOQX-UHFFFAOYSA-N 448.940 4.809 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 72330521 DEWBTMKTRLMKPD-BWKNWUBXSA-N 447.554 4.921 0 40 IJAB O=S(=O)(Cc1ccccc1Cl)N1CCC[C@@H]1c1cccc(Nc2ccccn2)n1 72375687 OEWUPHGVIBTVJZ-LJQANCHMSA-N 428.945 4.541 0 40 IJAB COCc1cc(CN2CCC[C@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C 72376119 UDODKVNPNSKJEI-NRFANRHFSA-N 447.583 4.928 0 40 IJAB CCc1ccc(C(=O)c2ccccc2C(=O)N(C)CC(=O)Nc2c(C)cccc2C)s1 89286794 KLQZGINEEOYNPD-UHFFFAOYSA-N 434.561 4.869 0 40 IJAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccccc1Cc1nc(-c2ccco2)no1 96119696 JXLCBEISSYFBMF-UHFFFAOYSA-N 443.438 4.712 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)cc1 101188992 HTYILDNNCYIXPX-UHFFFAOYSA-N 448.548 4.595 0 40 IJAB CN(c1cccc(C(=O)Nc2ccccc2Br)c1)S(=O)(=O)c1ccccc1 222528470 OCMNVIARCVFPKH-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@H](C)c1ccc2c(c1)CCC2 223192376 RJCZYJCWEUVJJX-GOSISDBHSA-N 434.561 4.776 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1 223829971 SFGBSGNYUNOYLT-MRXNPFEDSA-N 436.980 4.905 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(C)c1C 224196330 MMXOJTDUBJHKDS-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 224214135 QYJNUXFVZFLFLI-RPWUZVMVSA-N 425.561 4.812 0 40 IJAB CCCC[C@@H](CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 224325110 FPJFOYOKIGXWRJ-GOSISDBHSA-N 440.675 4.775 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224476218 KNNVPYWEADLQKA-IBGZPJMESA-N 425.331 4.619 0 40 IJAB O=C(NC[C@H]1CCCO1)c1ccccc1-c1ncc(-c2ccc(Br)cc2)o1 224940763 WUWLVWHPDNAJKS-MRXNPFEDSA-N 427.298 4.680 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1 225166625 KUHVVYZTHPIWSX-HXUWFJFHSA-N 440.559 4.851 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 225454295 RQNLGLDAWVLISE-SFTDATJTSA-N 426.626 4.603 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 225517944 DMRJVBQSQKJNEU-SANMLTNESA-N 428.576 4.568 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Cl)cc1 225575730 QBSMMLYFEVXYHS-INIZCTEOSA-N 436.980 4.903 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225611875 GFYQRYZPLYQANJ-IERDGZPVSA-N 434.939 4.580 0 40 IJAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)NC(c1ccccc1)c1ccccc1 225742463 OHARSLWIGXMIIY-UHFFFAOYSA-N 447.332 4.670 0 40 IJAB Cc1cnc2c(C(=O)N3CCC[C@H](c4cc(Nc5ccc(F)cc5)cc(C)n4)C3)cnn2c1 257299028 ROKCELDLOZYWEO-SFHVURJKSA-N 444.514 4.644 0 40 IJAB CCCc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(C)=O)C[C@@H](c3ccc(F)cc3)O2)c1 257339033 YZXAQRJUXYRXMN-JBRSBNLGSA-N 443.515 4.729 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)O[C@@H](C)C(=O)c4ccccc4)CC3=O)cc2)cc1 408661611 XLQLQEVVCWSNRE-PZJWPPBQSA-N 443.499 4.955 0 40 IJAB COc1cc2c(cc1/C=C1\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C1=O)OCO2 409054664 VDGUXCMYGUBSOL-FMQZQXMHSA-N 438.288 4.967 0 40 IJAB O=C(c1c(F)cccc1F)N1CCN(Cc2ccccc2)CCCNc2ccccc2C1 643589229 RTCCYZREEFXILE-UHFFFAOYSA-N 435.518 4.925 0 40 IJAB C[C@]12Cc3cc4c(O)nc(S)nc4nc3C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 1547206366 NPVNXBYSVOVVTE-VUQMPROQSA-N 439.625 4.728 0 40 IJAB CC(C)[C@H]1C[C@@H]2CN(C(=O)c3ccc(C(=O)O)cc3)CC[C@@H]2O[C@@H]1c1ccc(F)cc1 1848357456 VYDMBEBURBAEKD-XBYSBRQOSA-N 425.500 4.788 0 40 IJAB COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(Cl)cc1 651711 BXJSPBSOGHNSCO-NRFANRHFSA-N 437.952 4.933 0 40 IJAB COc1cc(NC(=O)CSc2ccc(C)cc2)ccc1NC(=O)COc1ccccc1 693024 VOEGLVYPILNIIX-UHFFFAOYSA-N 436.533 4.752 0 40 IJAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3cc4c(s3)CCCC4)s2)cc1 3369353 JEHYSPSCDUEQJZ-UHFFFAOYSA-N 445.591 4.810 0 40 IJAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 4555347 CKLKKWBLEXLAJO-JCQZWOIFSA-N 429.560 4.905 0 40 IJAB Cc1cc(Br)ccc1OCC(=O)Nc1ccccc1C(=O)NC1CCCCC1 8442695 MNRPPDBXVWILNO-UHFFFAOYSA-N 445.357 4.838 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 8810404 FURQIPFNHWXZPK-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB COc1cccc(NC(=O)COc2ccc3c(=O)c(Oc4ccccc4)c(C)oc3c2)c1 9054116 NNJVBUOUPUAPEF-UHFFFAOYSA-N 431.444 4.920 0 40 IJAB CCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1 9197090 MOVYQEULLHWWQP-PMACEKPBSA-N 441.988 4.763 0 40 IJAB COc1cc(-c2noc(-c3ccccc3C(=O)Nc3ccc(C)cc3)n2)cc(OC)c1OC 9345290 RXPRYVXDKSYBOF-UHFFFAOYSA-N 445.475 4.990 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3cccc(C)c3)s2)cc(OCC)c1OCC 9347718 KYVLDXMVIMXJNQ-UHFFFAOYSA-N 427.526 4.962 0 40 IJAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)Nc3ccccc3C)[C@@H]2c2cccs2)cc1 9602121 FOKFCRHEGSECSC-YADARESESA-N 448.544 4.641 0 40 IJAB COc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NCc3ccco3)[nH]2)cc1 9674118 ACVWMNKUURZVDD-UHFFFAOYSA-N 437.496 4.893 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccccc2)cc1 9907596 CXUGRBXCUZIZED-UHFFFAOYSA-N 430.529 4.982 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)N4CCc5ccccc5C4)o3)cc2C1 9953266 BQKHXKOLCTYNSG-GJZGRUSLSA-N 439.606 4.988 0 40 IJAB COC(=O)c1ccc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 10021809 YZMGZRKVNSAPRB-UHFFFAOYSA-N 429.929 4.924 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10327564 NUZGGWGHAYYMRX-UHFFFAOYSA-N 446.450 4.709 0 40 IJAB Cc1cc(C)c(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c(C)c1 10367502 CATDPOAEGMQWMW-UHFFFAOYSA-N 440.540 4.969 0 40 IJAB CCOc1ccc(C(=O)N[C@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C(C)C)cc1 11072674 HRNLXAONHIGIFD-VWLOTQADSA-N 445.563 4.637 0 40 IJAB COc1cc(CSCc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)cc(OC)c1 12287280 NLSCZHCPGRIAPN-UHFFFAOYSA-N 444.534 4.575 0 40 IJAB C[C@H](c1ccccc1)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 12536239 SYPUITBWPKCPTL-OAHLLOKOSA-N 430.476 4.599 0 40 IJAB CCN(CC(=O)Nc1ccc(I)cc1)c1cccc2ccccc12 12619338 ORGWOHLELTUSHS-UHFFFAOYSA-N 430.289 4.909 0 40 IJAB CSc1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583622 CBSWQGYBVBIGPM-UHFFFAOYSA-N 438.574 4.802 0 40 IJAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cn1ccc2ccccc21 13895732 FOVXVSCPRUJMGX-UHFFFAOYSA-N 429.476 4.550 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2Cn2nc(-c3ccccc3F)n(C)c2=S)c1 14187684 GMTIBAMFXXIFGW-IBGZPJMESA-N 428.533 4.569 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1cccc(Cl)c1 17243216 RUFPIRCIWFUZFK-GOSISDBHSA-N 441.944 4.590 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cccnc2)C1 19448859 CTCARPNZRDMYNQ-MUUNZHRXSA-N 441.575 4.738 0 40 IJAB CC(C)CC(=O)N1CCC(Cc2ccc(-c3cccnc3)cc2)(C(=O)N2CCCCC2)CC1 19699718 QQYQTTHSHPVEJW-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB Cc1nc([C@H]2CCCCN2Cc2cnn(C)c2C)nc2c1CCCN2CCc1ccccc1 19706113 JZTBVJKGMCWKEQ-RUZDIDTESA-N 444.627 4.549 0 40 IJAB COc1ccc(NC(=O)c2cnc(C)nc2CC2CCN(C[C@H]3CC=CCC3)CC2)cc1 19757171 GSAWNGRSVUZZJN-NRFANRHFSA-N 434.584 4.657 0 40 IJAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1 20969698 HSFZYGTWYFXXHX-FYWRMAATSA-N 443.547 4.903 0 40 IJAB Cc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccccc4n3)cc2)c(Cl)c1 21156676 AVNPQIATDSEEBL-UHFFFAOYSA-N 434.883 4.879 0 40 IJAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccccc3C)N2C1=O 21936220 YWERSVVMNOFWCJ-PMACEKPBSA-N 434.565 4.904 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(/C=C/c3ccccn3)c2)cc1Br 23744401 VWWPAKADPMTXQE-CMDGGOBGSA-N 445.338 4.824 0 40 IJAB OCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc(OC(F)F)cc1 26442186 ZZHIURFGYJNDRA-PYCFMQQDSA-N 441.297 4.805 0 40 IJAB CCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 27525842 LSEMUWRQHAADPI-UHFFFAOYSA-N 447.520 4.584 0 40 IJAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cc2sc3ccccc3c2s1 29475369 OEKAYEGGICNUPC-GFCCVEGCSA-N 430.576 4.597 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2nnc(-c3ccoc3C)o2)cs1 30024888 WEFDTCLIYIZZNY-UHFFFAOYSA-N 438.534 4.751 0 40 IJAB CC(C)C[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 30871840 PWLOVOXXGNRXHC-GOSISDBHSA-N 443.396 4.663 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 30955401 BCYQFSVXIWHDNB-UHFFFAOYSA-N 430.430 4.606 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1cc2ccccc2oc1=O 32524934 FCSUUBSGKSNFET-UHFFFAOYSA-N 435.911 4.580 0 40 IJAB CCn1c(SCC(=O)c2ccc(F)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 32579313 KKYOLEAUIDEIBY-FQEVSTJZSA-N 440.544 4.539 0 40 IJAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cncn1-c1ccc(F)cc1 40005299 TWVZNOOFRGICGP-UHFFFAOYSA-N 430.270 4.815 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2csc(-c3ccsc3)n2)cc1 40049393 IHJQWLDAQYQKDB-CYBMUJFWSA-N 444.534 4.621 0 40 IJAB O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1F)[C@H]1Cc2ccccc2O1 40154984 QUIFINMMCYXHEL-NHCUHLMSSA-N 426.285 4.798 0 40 IJAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@H]1c1ccco1 58158650 VHSXQDDVLOLPIU-OALUTQOASA-N 446.532 4.997 0 40 IJAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@@]1(CNC(=O)OC(C)(C)C)CCCC[C@H]1C 72275033 HHKAFTQIZGHFKB-VOIUYBSRSA-N 443.592 4.524 0 40 IJAB Cc1ccc(S(=O)(=O)CCc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1 96008333 OVIZUPKNSZJKSF-UHFFFAOYSA-N 444.965 4.630 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc([C@H](O)c2ccco2)s1 206685028 ZBJYHRYVPRICAP-HXUWFJFHSA-N 428.897 4.970 0 40 IJAB CC[C@@H](NC(=O)CCCN1C(=O)c2cccc3cccc1c23)c1ccc(OC)c(OC)c1 219473755 JINOXHJKPAGMLO-HXUWFJFHSA-N 432.520 4.865 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 222558325 GZGXTXOYHYICNN-HTAPYJJXSA-N 430.976 4.613 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 222563368 GTZUHTWEMFDUHM-REWPJTCUSA-N 426.626 4.852 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 223080910 FQOHGRUSWQFLDQ-HKUYNNGSSA-N 430.976 4.668 0 40 IJAB COc1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 223249070 FLBRNFZLDMBLTE-UHFFFAOYSA-N 428.576 4.870 0 40 IJAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 223419764 UTVPGFXHHPGJQF-JOCHJYFZSA-N 430.976 4.609 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1Cl 223544384 YDQHFHAGASLWBZ-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 224338556 ZKDTZCJJVOOHIP-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CN(c1ccc(C(=O)NCc2ccc(C(C)(C)C)cc2)cc1)S(=O)(=O)c1ccccc1 224491207 XTBOKLCKGCBPCZ-UHFFFAOYSA-N 436.577 4.739 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl 224629858 RAYQBUWWABXHAV-QFIPXVFZSA-N 432.967 4.910 0 40 IJAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1)c1ccc(C)cc1C 224903858 BRLXRRRTYVDVSW-VNLJKWRZSA-N 432.520 4.943 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)C 225613662 XBHQZGJKKQFFEB-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cc(C)ccc2C)cc1OC 225838377 KJMSHQAKADCFJT-ZHZULCJRSA-N 436.533 4.792 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(C)C)C2=O)cc1 408599462 HNHDIGLMJCQHPQ-FYJGNVAPSA-N 438.549 4.959 0 40 IJAB CC(C)OCCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705221 ZVAHTIINUKQQFG-HSZRJFAPSA-N 447.000 4.659 0 40 IJAB CC(C)N(CCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1)C(C)C 585270390 CECUTYLBSFGJEG-MHZLTWQESA-N 440.628 4.590 0 40 IJAB COc1ccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCC2)cc1 880131 MNVACXREUKXROM-UHFFFAOYSA-N 437.565 4.687 0 40 IJAB Cc1ccc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2c1 913833 JJMOONVVYDQKQR-UHFFFAOYSA-N 444.984 4.932 0 40 IJAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1ccccc1 976337 FGGJMBLWUXVTQK-HNNXBMFYSA-N 429.977 4.991 0 40 IJAB CCCCCCn1c(N)c(C(=O)NCCc2ccc(F)cc2)c2nc3ccccc3nc21 2281386 GSIPJTOAEGXGMV-UHFFFAOYSA-N 433.531 4.859 0 40 IJAB COc1cc(OC)cc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2585877 SPQPUHLSWLGXSO-DEOSSOPVSA-N 447.487 4.758 0 40 IJAB CCn1ncc(Cl)c1-c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 2731491 QWEMMYDZAYLJLZ-UHFFFAOYSA-N 438.319 4.856 0 40 IJAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(-c2ccc(OC)c(OC)c2)o1 3410826 GXZIAOCLWXADFG-UHFFFAOYSA-N 440.477 4.969 0 40 IJAB CCCCCNC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1CC 8438512 UMQKFDKEHKPQAG-WJDWOHSUSA-N 428.385 4.592 0 40 IJAB CCc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1 8997624 BNPKEFMQRRZCOP-UHFFFAOYSA-N 446.507 4.690 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 9096980 YOVWXMPAKLAECR-UHFFFAOYSA-N 441.475 4.832 0 40 IJAB Nc1nc(COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)nc(Nc2ccccc2)n1 9127209 DLEJKVRUXODWKB-QGOAFFKASA-N 447.495 4.682 0 40 IJAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1 9196927 QIIMZKITTAGCSD-UHFFFAOYSA-N 429.520 4.772 0 40 IJAB Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1 9265274 KUFFESPPLPQJDQ-UHFFFAOYSA-N 442.588 4.769 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Nc1cccc(N2CCCC2=O)c1)c1ccccc1 9377578 XGSJUSARYMYULO-VWLOTQADSA-N 429.520 4.922 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1ccc(N2CCCCCC2)cc1 9416111 RLFWEFIYNYWCGB-UHFFFAOYSA-N 448.596 4.786 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@@H]3C2=O)cc1 9463737 WZGPSKSACMITHU-BDTNDASRSA-N 434.517 4.588 0 40 IJAB O=C(OCc1nc2ccc(Cl)cc2n1CCO)C1c2ccccc2Oc2ccccc21 9507219 XZBFMKYSGYBIGM-UHFFFAOYSA-N 434.879 4.663 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)cc1Cl 9545170 PVJMZRLSJRBDKA-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2Br)n2ncnc2N1 9584379 KNAIFVMPJOIEEB-LJQANCHMSA-N 438.329 4.585 0 40 IJAB COc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 9671057 QGKGXPVEQNOFSS-MRXNPFEDSA-N 447.520 4.583 0 40 IJAB COc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(OC)c3s2)c1 9829771 IXELFGYLVPQCGA-UHFFFAOYSA-N 435.505 4.564 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(C)cc2C)c2ccccc23)cc1 9849146 PSZUFIHNGFXQCO-UHFFFAOYSA-N 443.532 4.779 0 40 IJAB COc1ccc(C(=O)n2nc(NCc3ccc(C)cc3)nc2NCc2ccc(C)cc2)cc1 9948617 SODYAHLQEIGPKQ-UHFFFAOYSA-N 441.535 4.816 0 40 IJAB COc1ccc(C(=O)Nc2c(C(=O)c3ccc4c(c3)OCCO4)oc3ccccc23)cc1 10233254 CSXVAVAGTFFULD-UHFFFAOYSA-N 429.428 4.696 0 40 IJAB O=c1sc2ccccc2n1Cc1nnc(SC2CCCC2)n1CCc1ccccc1 11758356 RTWXMKFCCWKYFF-UHFFFAOYSA-N 436.606 4.980 0 40 IJAB CCOc1ccccc1OCCCC(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1 12506527 OYQPEMWWDUWUEP-IBGZPJMESA-N 427.570 4.731 0 40 IJAB CC(=O)c1ccc(N2CCN(c3nc4c(Cl)c(C)nn4c4ccccc34)CC2)c(F)c1 12553355 OAFYKJKWXPBSJV-UHFFFAOYSA-N 437.906 4.513 0 40 IJAB COc1cccc(-c2nnc(SCCOc3ccc(F)cc3)n2Cc2ccco2)c1 12567616 OQHXCQIXRSKLGX-UHFFFAOYSA-N 425.485 4.905 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)/C=C/c1cn(Cc2ccccc2)nn1 12576780 SNJODYPDFYNLSL-SDNWHVSQSA-N 432.911 4.912 0 40 IJAB CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(Cl)cc1 12654566 KERANGYEMUTYNO-UHFFFAOYSA-N 426.325 4.643 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1 12699830 JEMAYUGULDLCKP-UHFFFAOYSA-N 442.393 4.981 0 40 IJAB CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc21 12875763 MDKWZAKLAHOEMH-UHFFFAOYSA-N 438.524 4.518 0 40 IJAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1nc2ccc(F)cc2s1 13109764 VWPGLRFYPAOLFD-UHFFFAOYSA-N 425.514 4.624 0 40 IJAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(C)cc3)nc2s1 13564817 ACMMLUKLVGXJKE-UHFFFAOYSA-N 439.562 4.701 0 40 IJAB COc1ccc(C2=N/C(=C3/C=C(c4ccc5c(c4)OCO5)Oc4ccccc43)C(=O)O2)cc1 13592016 VYIUBRIWTBFZHS-CLCOLTQESA-N 439.423 4.572 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 14124003 GJQVDBRBSMUTKM-RUZDIDTESA-N 448.567 4.576 0 40 IJAB Cc1cc(C)c(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 15391051 SWOHBVNZJBTFFM-IBGZPJMESA-N 434.989 4.837 0 40 IJAB COc1ccc(N2CC(=O)N(c3ccc(C)c(C)c3)[C@@H](c3ccc(C)cc3)C2=O)c(OC)c1 15412920 MUWDZUUOVWYATK-SANMLTNESA-N 444.531 4.750 0 40 IJAB COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 17099873 GVQRBLVBWAALBW-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 17972432 KSRZCZHYRCHRPC-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB COc1ccc(CC(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccncc2)cc1 19287001 SALBNZAFHVSWCB-UHFFFAOYSA-N 438.531 4.627 0 40 IJAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)[C@@H]2CC=CCC2)C1 19447236 YXZHYZNJVSKZEY-QDPGVEIFSA-N 445.607 4.638 0 40 IJAB COc1ccc(OC)c(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)c1 19597556 JULJOXXBVCBPMF-UHFFFAOYSA-N 445.556 4.622 0 40 IJAB CCCCn1nc(C)c2c(C(=O)N3CCN(Cc4ccc(C)cc4)CC3)cc(C3CC3)nc21 19643974 GGZBWIBCQHAMIO-UHFFFAOYSA-N 445.611 4.684 0 40 IJAB Cc1ccccc1OCCC(=O)N1CCC[C@H]1c1ccc2c(C)nn(-c3ccccn3)c2n1 19742422 LLAUPRIOEZNZHO-QFIPXVFZSA-N 441.535 4.565 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Br)c3)o2)cc1C 19928038 KDDHUZQESHMQNG-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB Cc1ccc(F)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 20010714 AKEGVFCNORCMSV-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB CCC(=O)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20347270 JHRMCZGIQUVNPJ-UHFFFAOYSA-N 427.548 4.583 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22308992 KUSUZHPJHUTZQK-IBGZPJMESA-N 440.540 4.515 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(Cl)c1 22414441 ASZUZCYBZOIEIS-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB CCc1ccc(-c2nc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cs2)cc1 22930964 MZAWPPPCEZBJSK-UHFFFAOYSA-N 448.636 4.746 0 40 IJAB COc1cc(CNC(=O)C2(c3ccc(Br)cc3)CCCC2)cc(OC)c1OC 26093742 YPLGVXWALTZVOI-UHFFFAOYSA-N 448.357 4.603 0 40 IJAB CCCCn1nc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c2ccccc2c1=O 28685779 WLTUJBKFWISKEQ-UHFFFAOYSA-N 446.532 4.507 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 35897943 UJVSYIOZERQANX-JFRXWTBNSA-N 439.533 4.752 0 40 IJAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1nccs1 36859616 XWQQBFXZUPOMFU-UHFFFAOYSA-N 441.969 4.834 0 40 IJAB COc1ccc(CCC(=O)N[C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)cc1Br 40156951 RAJZVSCUXXWRNG-FPOVZHCZSA-N 436.321 4.566 0 40 IJAB CCN(C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)c1ccc(F)c(F)c1 48286627 JLZMOMMFKMKXJF-UHFFFAOYSA-N 430.524 4.856 0 40 IJAB CC1(C)CC(N2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)CC(C)(C)N1 57135168 RDNGCHNAONXBTE-UHFFFAOYSA-N 430.976 4.786 0 40 IJAB CC1CCN([C@H](CNC(=O)Nc2cnc3c(cnn3C(C)C)c2)c2cccs2)CC1 58079580 JOHVKIBZDOQEGU-LJQANCHMSA-N 426.590 4.668 0 40 IJAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc(Cl)cc1)c1ccccc1Cl 59502217 SRASCUQCJQLPFP-UHFFFAOYSA-N 425.271 4.894 0 40 IJAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2NC23CC4CC(CC(C4)C2)C3)cc1 65535598 FYXKORLLFPMXKF-UHFFFAOYSA-N 439.581 4.827 0 40 IJAB Cc1csc(=O)n1CC(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)(F)F 72293334 WBACNQMVHLQMTM-UHFFFAOYSA-N 430.395 4.530 0 40 IJAB O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 102532001 DMNUJSUQBXHUDR-OYUDYFSCSA-N 428.271 4.524 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 111911056 CPVHXTJXVRCTAP-XMMPIXPASA-N 428.488 4.594 0 40 IJAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 138831148 CQGYJFIVVLHUOH-UHFFFAOYSA-N 432.476 4.688 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220561259 CHLXVIAQTFCVDT-GOSISDBHSA-N 428.476 4.506 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccccc1 222566581 BVNQSWMYFGQNPZ-REWPJTCUSA-N 426.626 4.933 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223809407 JAJFPLWDBHLEOC-QFIPXVFZSA-N 430.589 4.950 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 223870289 WXSSPDONRKZSFE-UHFFFAOYSA-N 443.824 4.744 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCc3ccc(Cl)cc3)c2C)cc1 224080007 BBTLDYJSIOHXPZ-UHFFFAOYSA-N 442.968 4.730 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C 224794311 MNDZWTJXXYRMLG-AREMUKBSSA-N 446.566 4.841 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224944782 CIUCSAMATQIDFS-OAQYLSRUSA-N 436.596 4.802 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 225158985 VEQMKOSOAFAHRN-HSZRJFAPSA-N 442.987 4.975 0 40 IJAB CO[C@H]1CC[C@H](C(=O)N2CCC[C@@](Cc3cccc(-c4cccc(C)c4)c3)(C(N)=O)C2)CC1 257258498 KUHCLHFWPVHYFT-ULNCZQIZSA-N 448.607 4.504 0 40 IJAB C[C@]12CC[C@@H](CNC(=O)C3CCC(F)(F)CC3)[C@H](O)[C@](C)(C[C@@H](c3ccccc3)C1)O2 257301726 RZQLBOSLDBRZRN-AIOUOIRPSA-N 435.555 4.811 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NC3CCCCCC3)n2)C1 260723048 WKEMZKUXWDOBCI-OALUTQOASA-N 444.693 4.958 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 260832432 JPGWPKZOTGAQFX-DLBZAZTESA-N 449.016 4.559 0 40 IJAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 409237500 XBCGKFJPPYQDSH-LDADJPATSA-N 430.913 4.804 0 40 IJAB CCOc1cc(C)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1C(C)C 409241577 ORBQOOIXXYWRNW-HYARGMPZSA-N 449.551 4.611 0 40 IJAB O[C@H]1C[C@@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@@H]2C[C@@H]1n1ccnc1-c1ccccc1 2332242733 MHIKANWRADHXGH-YDLSIGKMSA-N 425.935 4.787 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccs2)n2nc(-c3ccccc3Cl)nc2N1 645590 QRGGYQCYPIBRDM-LJQANCHMSA-N 448.939 4.983 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2ccccc2OC)c1C 778390 XHSLHMUQIXXNRZ-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 812400 WLISYDRRKVJIRT-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCc3ccccc3)cc12 878439 AAGZVZAUEYBAQF-UHFFFAOYSA-N 431.561 4.815 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(Cc2ccc(F)cc2)s1 897678 DGYTYMOBIDATSO-UHFFFAOYSA-N 427.892 4.668 0 40 IJAB COc1ccccc1CNC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 901245 WKABFGCUEJXGPQ-AWEZNQCLSA-N 447.482 4.968 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccccc4)CC3=O)cc2)cc1C 993358 FUXWADXMNCLINS-NRFANRHFSA-N 443.499 4.875 0 40 IJAB CC(C)(CNS(=O)(=O)c1ccc(Br)cc1)SCc1ccc(F)cc1 1401972 YGQUGMRFEYICGA-UHFFFAOYSA-N 432.380 4.579 0 40 IJAB COc1ccc(-n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1Cl 2368808 YVASFIMVQVEVJA-UHFFFAOYSA-N 437.931 4.594 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NCC3CCCCC3)cccc2c1=O 2660479 BTKDTCYYFSORMR-UHFFFAOYSA-N 433.504 4.622 0 40 IJAB C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1 8722329 XAEPHGUQAHDLDA-WLIAABOZSA-N 434.517 4.939 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CC(=O)Nc4ccc5oc(=O)ccc5c4)c(C)c3cc12 8764811 SXYXXWDLMUVXPK-UHFFFAOYSA-N 429.428 4.752 0 40 IJAB biogenic CC(=O)Nc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1 8916171 HWUGIEWKFUHZSN-UHFFFAOYSA-N 430.892 4.772 0 40 IJAB COP(=O)(OC)[C@@H](NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 8917399 LYNZNFUZCVUVBU-SKWCMTHISA-N 447.510 4.876 0 40 IJAB COC[C@H](C)n1c(S[C@H](C)c2nnc(-c3cccc(C)c3)o2)nc2ccccc2c1=O 8942030 VMNAQYUTTAMDON-JKSUJKDBSA-N 436.537 4.816 0 40 IJAB COc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(C)cc3)n2)cc1 9194008 MKOCECIPKACUOF-UHFFFAOYSA-N 441.553 4.577 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9463552 WCNNWTHPJBFLIS-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cc1cc(C)c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c(C)c1 9561829 WCRRKHLLIYNOKA-UHFFFAOYSA-N 439.943 4.922 0 40 IJAB CCC(=O)N(c1nnc(SCc2nc(-c3ccc(C(C)C)cc3)no2)s1)C1CC1 9596043 XJMWLRJOXILLAE-UHFFFAOYSA-N 429.571 4.909 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)o2)cc1 9644463 RIAFIZXQYANBMW-UHFFFAOYSA-N 429.546 4.599 0 40 IJAB COCCCNC(=O)CSc1[nH]c(-c2ccc(Cl)cc2)nc1-c1ccc(C)cc1 9674160 WJJSZKVPHBYARS-UHFFFAOYSA-N 429.973 4.950 0 40 IJAB O=C(c1cccs1)N1CCN(C(=O)[C@H]2CCCC[C@H]2c2nc3ccccc3s2)CC1 9712108 RIKRWRYSEIRTES-SJORKVTESA-N 439.606 4.616 0 40 IJAB O=C(CSc1nnc(NCc2ccco2)s1)NC1c2ccccc2-c2ccccc21 10981786 GFKZANJMEZXHCO-UHFFFAOYSA-N 434.546 4.722 0 40 IJAB COc1ccc(C(=O)CSc2nc(CC(=O)Nc3cc(C)ccc3OC)cs2)cc1 11695023 CTVRAWIXQZPMFY-UHFFFAOYSA-N 442.562 4.625 0 40 IJAB O=C(CN1[C@H]2CC[C@@H]1CC(O)(c1ccco1)C2)N1c2ccccc2CCc2ccccc21 12114533 SYMLRGONRATZDC-RRZWQVKKSA-N 428.532 4.558 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12197029 YDAYZMPDKSUZAB-ZCYQVOJMSA-N 444.487 4.733 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C)N1C(=O)c2ccccc2C1=O 12384991 WVYOPITZNFHVDY-IEGUWTFLSA-N 439.515 4.650 0 40 IJAB COc1ccc(C(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc3nccnc3c2)cc1 12420866 ZIDANEKFDRNTAJ-RUZDIDTESA-N 438.487 4.639 0 40 IJAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3Oc3ccccc3)C(=O)[C@@H]2C)cc1 12549192 VVHCVNAVYJDXGT-SFHVURJKSA-N 429.476 4.583 0 40 IJAB O[C@@H](COCc1ccccc1Cl)CSc1nnc(-c2ccco2)n1-c1ccccc1 12549670 NHNIAYPPMLISMH-SFHVURJKSA-N 441.940 4.851 0 40 IJAB O=C(CSc1ncnc2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCCC1 12600490 WFWOIGJVINHUDN-UHFFFAOYSA-N 432.471 4.980 0 40 IJAB COc1ccc([C@H](NC(=O)CSc2nc3ccc(OC)cc3[nH]2)c2ccccc2)cc1 12603824 VMNSUIQRGMSONS-HSZRJFAPSA-N 433.533 4.578 0 40 IJAB Cc1ccc([C@@H](NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2cccs2)cc1 12821762 WFUWDICBNIDTDH-XMMPIXPASA-N 448.569 4.624 0 40 IJAB CCN(Cc1cccc(F)c1)C(=O)[C@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 12918938 WQMVVRARWZENJF-FQEVSTJZSA-N 448.538 4.888 0 40 IJAB C[C@H](Sc1nnc2n1CCCCC2)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 13120789 YPDFIGQBRXPSJL-NSHDSACASA-N 429.596 4.884 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N1CCCc2ccccc21 13164389 MSJCXCFJSOHWJE-UHFFFAOYSA-N 430.533 4.658 0 40 IJAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13494586 RXEAWMVMBCXAPG-OAQYLSRUSA-N 436.604 4.864 0 40 IJAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)c(Cl)c1Cl 13612715 RNHQKLUQZJSZCS-UHFFFAOYSA-N 432.369 4.700 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccnc1Cl 13720344 FIZVOUWGFPMDDM-UHFFFAOYSA-N 445.972 4.957 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)N4CCCc5ccccc54)c(C)c13)CCC(C)(C)O2 13721907 UBTGSQGKJTVUHQ-UHFFFAOYSA-N 447.531 4.736 0 40 IJAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc5[nH]ccc5c4)c(C)c13)CCC(C)(C)O2 13735347 ZZLNFXBOYMGEET-UHFFFAOYSA-N 446.503 4.876 0 40 IJAB Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Cl 16282327 ZRYWBWMCIGLLCT-UHFFFAOYSA-N 428.838 4.521 0 40 IJAB CCCCCn1c([C@@H](C)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 16740594 AXHYNGHTFPCIIA-MRXNPFEDSA-N 425.529 4.743 0 40 IJAB Cc1nc(C2CCNCC2)ncc1-c1nc(N2CCCCCC2)ncc1-c1ccc(F)cc1 19552667 NYCAHWHLKLKVRY-UHFFFAOYSA-N 446.574 4.896 0 40 IJAB COc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 19569021 CKHWXUSKCGIQDM-UHFFFAOYSA-N 433.533 4.760 0 40 IJAB Cc1cc(-c2ccccc2)cc(C2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)n1 19691427 ORBGYXLQWZJTAT-UHFFFAOYSA-N 428.532 4.777 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)CCN(C)c2ccccc2F)n1 19692793 CEQLQOFRXNBCGF-HSZRJFAPSA-N 447.558 4.539 0 40 IJAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(Cc4ccccc4Cl)C3)nc2C)cc1 19766217 XJHJAOFUQXSLOD-SFHVURJKSA-N 436.943 4.689 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1sccc1C 19820429 LYWYBHGNJVGYKN-LEWJYISDSA-N 445.544 4.722 0 40 IJAB COC(=O)C[C@@H](N[C@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1ccc(C)cc1C 20058057 ULHXJLRJVKEGRM-AOYPEHQESA-N 446.522 4.991 0 40 IJAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc2nsnc2c1 21595815 GNIMDAIHTNCMNJ-UHFFFAOYSA-N 445.529 4.935 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc(C)cc1 22398141 MNGJEBTVQDRVGR-HXUWFJFHSA-N 446.569 4.658 0 40 IJAB Cc1cc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)no1 22919505 XABKYMBFTPZPIA-OAHLLOKOSA-N 448.342 4.695 0 40 IJAB Cn1c(SCC(=O)NCCCc2ccccc2)nc2cc(-c3ccccc3)sc2c1=O 23127010 BBNOXQCIQWALHL-UHFFFAOYSA-N 449.601 4.503 0 40 IJAB CC[C@H]1CN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CCO1 23893995 ZIZVXLYKYHTUSI-NRFANRHFSA-N 444.510 4.537 0 40 IJAB COC(=O)c1cc(CSc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)oc1C 23936903 NDBMCKUFJASPAU-UHFFFAOYSA-N 434.517 4.983 0 40 IJAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(-c2nc3ccccc3s2)s1 25638250 CFPSQKPIUQEGCO-UHFFFAOYSA-N 449.601 4.787 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 26120008 OPXXFWMFGBYGNC-UHFFFAOYSA-N 448.610 4.543 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1C(=O)N1CCCCCC1 26120558 ZSOHNTKYGLRLLL-UHFFFAOYSA-N 440.537 4.504 0 40 IJAB O=C1CN(C(=O)c2c(F)cccc2F)[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2N1 28048089 UNNLOFQMGYJNKH-NRFANRHFSA-N 430.813 4.941 0 40 IJAB Cc1cc(NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)ccc1Br 32578614 DUQWRTGHERZVMD-UHFFFAOYSA-N 430.302 4.948 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2c(C)oc3ncn(C4CCCC4)c(=O)c23)cc1 35672400 TVMCCLDBTLVFFM-UHFFFAOYSA-N 437.496 4.622 0 40 IJAB COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(OC)cc4[C@H]3C2)cc1 36352261 BKUWZPLPHFMTCP-GJZUVCINSA-N 446.503 4.963 0 40 IJAB COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)cc2OC)N(c2ccccc2)C3=O)cc1 36619667 WXXYSHGPYRHSNG-VWLOTQADSA-N 441.487 4.852 0 40 IJAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(OC)cc1 38757187 XJONAGJJHGTHBZ-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccccn1)c1ccc(CNC(=O)c2cccs2)cc1 40130546 FXAVBFJLIQFQAT-QHCPKHFHSA-N 427.529 4.593 0 40 IJAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 44928763 SMTXSFWFMQNYHI-YBEGLDIGSA-N 434.439 4.997 0 40 IJAB O=c1[nH]c(N2CCN(c3ccccc3Cl)CC2)nc2c(-c3cccc(F)c3)csc12 49421034 JPSFDYPOEMUDFK-UHFFFAOYSA-N 440.931 4.771 0 40 IJAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)c(OC)c1 57487242 NAAOBGOGULXQRU-UHFFFAOYSA-N 438.871 4.514 0 40 IJAB Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)N1CCN(c2ccccc2Cl)CC1 71326446 RNZIXVODQOGSHC-UHFFFAOYSA-N 448.379 4.859 0 40 IJAB CC(C)(C)c1ccc(C(=O)N2CCN(c3c(Cl)ccc4sc(N)nc34)CC2)cc1 72230128 USWFNGANSSOTLH-UHFFFAOYSA-N 428.989 4.792 0 40 IJAB O=C(NCCc1ccc(F)cc1)[C@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 72272636 PHDKLXGWICJSIX-AZGAKELHSA-N 430.523 4.665 0 40 IJAB CC(C)c1oc([C@@H]2CCCN2C(=O)c2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1 72305886 RDAYSBNXOQRPQA-IBGZPJMESA-N 428.492 4.679 0 40 IJAB COc1cccc(OCCc2cc([C@H]3CCN(Cc4ccc5ncccc5c4)C3)n[nH]2)c1 72371474 LFCZNMJQOQCOON-NRFANRHFSA-N 428.536 4.578 0 40 IJAB Cc1nc(NCC(C)(C)c2ccc(F)cc2)cc([C@@H](C)n2ncc3ccccc3c2=O)n1 72373316 UZYADFUKLWTWKR-MRXNPFEDSA-N 431.515 4.633 0 40 IJAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(c1cccs1)[C@@H]1C(=O)N(c2ccccc2)N=C1C 100950209 UXCGAGZJPBITCA-FGZHOGPDSA-N 442.544 4.910 0 40 IJAB O=C(O)c1ccc(NCCC2=CCCCC2)c(S(=O)(=O)NCCC2=CCCCC2)c1 217454042 NSCWAHUSEXMTQY-UHFFFAOYSA-N 432.586 4.856 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(C)c1 220251605 NQZMCKZNHULINV-AWEZNQCLSA-N 429.369 4.712 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1C1CCCCC1 223264236 KOPDWSQQYCYKRW-PKTZIBPZSA-N 425.646 4.539 0 40 IJAB Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223286305 COBRVDSBZQBLTI-VXKWHMMOSA-N 441.000 4.838 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1Cc1ccco1 223488697 OJOUDYHOJAXZOV-BJKOFHAPSA-N 443.576 4.709 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1 223750038 LGTPGSFXHUAQPD-RPWUZVMVSA-N 441.560 4.761 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2C)cc1 224089579 IXAIKCMWBFEXJZ-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CN(c1ccccc1F)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 224156124 PWSNRTYSXMXFCO-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB CN(c1ccc(C(=O)NCCC2=CCCCC2)c(Cl)c1)S(=O)(=O)c1ccccc1 224232203 QSHLOVKRBPAUTP-UHFFFAOYSA-N 432.973 4.785 0 40 IJAB Cc1ccc([C@H](NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c2ccccc2)c(C)c1 224394066 PKKLEQCCTKIJLN-RUZDIDTESA-N 448.588 4.753 0 40 IJAB O=C(NCCSC1CCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 224399404 OJKJNFVRFNQNER-XMMPIXPASA-N 440.634 4.866 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1C 225054696 QBKOSZFENPMZAF-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(F)cc1 225149791 XISRNASRPMKGSE-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 225210799 XGOQRALRQBAFRK-RTBURBONSA-N 430.589 4.699 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1F 225216823 FOZNDLVGCGQSBD-JOCHJYFZSA-N 444.522 4.600 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225957714 BGCMNKZMVBUEEZ-GUDVDZBRSA-N 438.645 4.607 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1 257260100 LBHIMBDZNIRCQQ-HHHXNRCGSA-N 434.580 4.699 0 40 IJAB CN1CCCc2cc(C(=O)N3CCC(c4cccc(Nc5ccccn5)n4)CC3)ccc21 257264034 LSOQZKKQJDQLIW-UHFFFAOYSA-N 427.552 4.622 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1 408980015 PMSTVIVHVXBNEG-OAQYLSRUSA-N 428.941 4.697 0 40 IJAB CCOc1ccc(Br)cc1C[C@@H]1SC(=O)N(Cc2ccc(F)cc2)C1=O 409147296 WGHLNDLLUQAYEA-KRWDZBQOSA-N 438.318 4.794 0 40 IJAB COc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCc1ccccc1 409246111 FBYFGZOFNOVSEZ-HYARGMPZSA-N 428.488 4.676 0 40 IJAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(Br)c2ccccc12 409412452 LMBMSVKFYXCRNQ-UHFFFAOYSA-N 445.700 4.620 0 40 IJAB COc1ccc(O[C@H](C)C(=O)N(CCCn2ccnc2)Cc2c(F)cccc2Cl)cc1 600326506 MCEGHXWOAWITTB-QGZVFWFLSA-N 445.922 4.571 0 40 IJAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccccc1F)CCOCCO2 643574063 ACSQNVVDUUMSST-UHFFFAOYSA-N 447.550 4.959 0 40 IJAB c1ccc(-c2nnco2)c(OCc2ccc(COc3ccccc3-c3nnco3)cc2)c1 678943602 GFCQIJWAWBMISX-UHFFFAOYSA-N 426.432 4.945 0 40 IJAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)Nc1nc(-c2cccnc2)cs1 1565525031 XQGBGLKYWQKFLJ-UHFFFAOYSA-N 432.549 4.893 0 40 IJAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(Cl)cc2Cl)cc1 645507 SKKHUMVTNSRBRJ-SFHVURJKSA-N 430.295 4.521 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 821129 GESQPOHRWYUNPH-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CC(C)(C)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 997681 CKRAOUQEYXVOFK-UHFFFAOYSA-N 441.251 4.706 0 40 IJAB Cc1ccc(O)c(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)c1 1017060 ADWRDHPKAVTSKL-SNVBAGLBSA-N 429.108 4.632 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1243017 JKWQIZONLKQHEN-QFIPXVFZSA-N 446.503 4.713 0 40 IJAB COc1ccc(Cl)cc1N(C1=NCCCS1)S(=O)(=O)c1c(C)cc(C)cc1C 1327938 VVGRJFRMJHDUCI-UHFFFAOYSA-N 439.002 4.962 0 40 IJAB O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1 1635195 WRFVDCBWCNFYLJ-UHFFFAOYSA-N 443.016 4.617 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NCCc1ccccc1 2636290 ZTXIEMPQEOWZPR-UHFFFAOYSA-N 440.638 4.887 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3 3288296 POYDPGDHNTXQEQ-UHFFFAOYSA-N 427.884 4.616 0 40 IJAB O=C(COc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1)NCc1ccccc1Cl 3358777 SGGBZKKCSJFTNI-UHFFFAOYSA-N 437.854 4.948 0 40 IJAB CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 4173397 FABGEGAGWQSJKM-NZVBXONLSA-N 445.283 4.834 0 40 IJAB CCOc1cc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc(OCC)c1OCC 6047691 OVBTVHPGXUUTQQ-UHFFFAOYSA-N 430.541 4.825 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)cc1 6550836 YNNILDKENNDLTI-UHFFFAOYSA-N 448.548 4.829 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5C[C@@H](C)C[C@@H](C)C5)C4=O)cc3)sc2c1 8414543 LIRLVWHOPDYVRL-LLGFUMIMSA-N 433.577 4.882 0 40 IJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1 8927253 VEBJCFHGXKEVIF-UHFFFAOYSA-N 434.308 4.729 0 40 IJAB O=C(c1ccccc1F)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 8995733 OVKUQQIFPNRCMN-KRWDZBQOSA-N 447.915 4.569 0 40 IJAB O=C(NC(=S)N1CCCC[C@H]1c1cccnc1)C1c2ccccc2Oc2ccccc21 9076554 QYTQRAJOSCRZSY-FQEVSTJZSA-N 429.545 4.948 0 40 IJAB biogenic COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)Nc2ccc(F)cc2)cc1 9101120 OUXLMLKVWLXKRN-KRWDZBQOSA-N 425.485 4.602 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CC[C@H]3CCCC[C@H]3C2)n1-c1ccccc1 9111834 DJOWWURPHVKBEU-MOPGFXCFSA-N 436.581 4.967 0 40 IJAB CCOc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccccc4)c3)NC2=S)cc1 9189166 XKPZPZYNKMHOAK-XQNSMLJCSA-N 430.529 4.927 0 40 IJAB CN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)cc1 9193147 PBTJMKZZVZOBMT-JOCHJYFZSA-N 435.487 4.849 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)s1 9254353 OIOSRWCKLAMOBT-LLVKDONJSA-N 447.607 4.596 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)Cn4c(=O)cnc5ccccc54)cc3)sc2c1 9465423 SYZAOFDEUAHQSL-UHFFFAOYSA-N 426.501 4.620 0 40 IJAB Cc1nc(-c2cccc(NC(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)c2)cs1 9512629 HPSOEISNGGEAFJ-QGZVFWFLSA-N 444.603 4.650 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)c1ccc2c(c1)CCCC2 9514993 FUNSZDZNJFZOBW-HNNXBMFYSA-N 441.000 4.984 0 40 IJAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccccc1OC(F)F 9582644 KHKSARMOLNXAOK-UHFFFAOYSA-N 425.507 4.995 0 40 IJAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 9633620 VSWFPCZWPNVAPS-UHFFFAOYSA-N 437.879 4.684 0 40 IJAB COc1ccc(Br)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)c1 9884403 CGTNFCSMDJUHAX-JTQLQIEISA-N 446.219 4.661 0 40 IJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10970608 AFCHNLBRKKWSQM-UHFFFAOYSA-N 429.929 4.561 0 40 IJAB COc1ccccc1OCCSc1nc2ccccc2n1CC(=O)Nc1ccccc1 12062296 SRXFFFUUOCDKSO-UHFFFAOYSA-N 433.533 4.855 0 40 IJAB CC(=O)Nc1ccc([C@@H](O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1 12188048 JWWPFHJGPWTLLR-QFIPXVFZSA-N 426.944 4.581 0 40 IJAB CN(C(=O)c1cccc(F)c1)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CC2)cs1 12237250 JPWNMLDIRCEUBL-UHFFFAOYSA-N 435.524 4.915 0 40 IJAB CCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(C)c4)c3C)c(C)o2)cc1 12415833 DZSUDSMUETWADS-UHFFFAOYSA-N 446.507 4.912 0 40 IJAB Cc1cc(C)cc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1 12638058 SEQVRICHUBATHB-NRFANRHFSA-N 433.504 4.601 0 40 IJAB COc1ccc(CN2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)cc1F 12782791 IZKHMTVHXOKSGG-UHFFFAOYSA-N 445.947 4.569 0 40 IJAB COc1cccc(-c2nc(C(=O)N(C)Cc3ccc(Br)cc3)cs2)c1OC 12952895 SBOUDYRLLAZBAN-UHFFFAOYSA-N 447.354 4.862 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(Cc3ccccc3)o2)cs1 13056542 NGBSOIQSVQRISY-UHFFFAOYSA-N 436.562 4.899 0 40 IJAB COC(=O)c1ccc(OCC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)cc1 13101663 GQZPHFQAMZNXMV-UHFFFAOYSA-N 441.487 4.652 0 40 IJAB C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1ccccc1Sc1ccccc1 14922875 UNZBLDBAMIVVQG-HNNXBMFYSA-N 449.561 4.638 0 40 IJAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 15244645 IFQVDBCUYBJMBL-UHFFFAOYSA-N 442.924 4.842 0 40 IJAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)Nc3cc(F)ccc3F)nc12 15865416 VCMXANHBIWZFHW-UHFFFAOYSA-N 436.418 4.504 0 40 IJAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 16837266 LXJCVWGAWASXQD-UHFFFAOYSA-N 447.516 4.532 0 40 IJAB Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1cc(Cl)ccc1Cl 17011220 FORZEVWBQVWCSE-UHFFFAOYSA-N 439.302 4.957 0 40 IJAB COc1cc(C)c(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1C 19567339 NOBACTHCBNOOOD-HSZRJFAPSA-N 431.584 4.957 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)CCCc4ccncc4)C3)noc2n1 19568625 ZCSVVPXCLDJDJV-MRXNPFEDSA-N 432.446 4.674 0 40 IJAB CC(C)(C(=O)N1CCO[C@H](c2ccc(Cc3ccccc3F)cn2)C1)c1cccc(F)c1 19692420 QLXKXLNOIFWRPV-DEOSSOPVSA-N 436.502 4.828 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C(=O)C(C)C)CC2)sc1CCOc1ccccc1Cl 19738758 XXPZPVRZHLYJOZ-JOCHJYFZSA-N 437.005 4.583 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cc(Cl)ccc1Cl 20061748 GSULXBCKAGRCLY-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20110258 BZMDXEOUNNIMOL-LJQANCHMSA-N 440.540 4.515 0 40 IJAB CC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20447950 KISBDVVASDWMIX-OAHLLOKOSA-N 446.594 4.572 0 40 IJAB CCOc1ccc(CCC2CCN(CC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])CC2)cc1 24060240 VTSZXRWOSAOCFA-UHFFFAOYSA-N 439.556 4.894 0 40 IJAB CN(Cc1ccccc1N1CCCC1)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24190995 VODIVZYZDRVLJT-UHFFFAOYSA-N 446.517 4.576 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 30752313 ASGPQLDFESJYPF-MRXNPFEDSA-N 428.941 4.940 0 40 IJAB Cc1ccc(Nc2nc(Nc3cc(Cl)ccc3Cl)nc(N3CCOCC3)n2)cc1 32603903 HFIFQMWHOHJLAA-UHFFFAOYSA-N 431.327 4.811 0 40 IJAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 34896018 PZRPPIZNLWDQNA-UHFFFAOYSA-N 441.771 4.998 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cc(C)cc(C)c1 35312281 AUNJJZBMDHVBAZ-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)c1 36611662 RWWVOFNNXJUFFF-MRXNPFEDSA-N 430.508 4.546 0 40 IJAB Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)c12 40133416 YVGRYQMXMVNDPO-UHFFFAOYSA-N 427.936 4.623 0 40 IJAB CCOc1cc(-c2ccccc2)sc1C(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 40145406 GHIYGDARMRAUAM-UHFFFAOYSA-N 434.561 4.978 0 40 IJAB CC(=O)N1Cc2ccccc2O[C@H](C2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C1 57773773 VFNLPSGPYHIUKZ-QHCPKHFHSA-N 448.485 4.607 0 40 IJAB COc1ccc([C@@H](NCC(=O)Nc2cc(C)nn2-c2ccccc2)c2ccccc2)cc1 58175419 AUTQELFPUDCSIW-SANMLTNESA-N 426.520 4.507 0 40 IJAB CC(=O)Nc1cccc2c1CCCN2[C@@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 58218994 MGDBPVLQYHRRMJ-KBPBESRZSA-N 434.367 4.970 0 40 IJAB O=C(Cn1ccc2cc(Br)ccc21)NCCc1c[nH]c2ccc(Cl)cc12 70666186 QGEBDCQRYTXUBX-UHFFFAOYSA-N 430.733 4.897 0 40 IJAB biogenic COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(C(C)=O)cc4)ncnc23)cc1 71328147 HGLUOMQXCJIQBJ-UHFFFAOYSA-N 432.505 4.567 0 40 IJAB CC(C)CNC(=O)c1ccc(NC(=O)N2CCC[C@@H]2C[C@@H](O)c2ccccc2)cc1Cl 72309869 UNBJLCGNFYZGSO-DENIHFKCSA-N 443.975 4.846 0 40 IJAB Cc1cccc(Nc2ccc(C3CCN(C(=O)c4n[nH]c5c4CCCCCC5)CC3)nc2)n1 72374302 HUEYIYUFHFWKLI-UHFFFAOYSA-N 444.583 4.931 0 40 IJAB O=C(NCCN1CCOCC1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 84563099 SVCGIJCIEWQHIK-UHFFFAOYSA-N 437.543 4.631 0 40 IJAB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1 100198788 MOFOGQVQKGGFKB-WMZHIEFXSA-N 430.545 4.667 0 40 IJAB COc1cc(Br)cc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(F)c(F)c1 101085239 FHGFKTFRWNGKPN-KDOFPFPSSA-N 425.229 4.506 0 40 IJAB COc1ccc([C@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)c(OC)c1OC 102894184 DUVXBGRAFMOTKL-IBGZPJMESA-N 447.491 4.818 0 40 IJAB C[C@@H]1[C@@H](NC(=O)[C@@H](C)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)CCC[C@H]1C 195530669 APDHZTJOKCUNND-DEKYYXRVSA-N 434.915 4.823 0 40 IJAB CCOc1cc(C(=O)OC)cc(I)c1OCc1ccccc1Cl 216832498 YAGMUMUVVORVQV-UHFFFAOYSA-N 446.668 4.709 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1C 218799583 HVTNGGDOWUDSGY-KRWDZBQOSA-N 428.579 4.681 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220249599 MVDOHSPHBSTCMG-NSHDSACASA-N 435.760 4.748 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 222960343 IETJRVKACIIKKI-AOMKIAJQSA-N 449.016 4.641 0 40 IJAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1C 223970312 GWHBEZCRHFYIKN-XZOQPEGZSA-N 433.581 4.655 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)Cc3ccccc3F)ccc2C)cc1 224101262 KPCNGXQVLHVGMA-UHFFFAOYSA-N 426.513 4.516 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 224656652 AUOXIDVZVJBPTB-HSZRJFAPSA-N 445.003 4.915 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224714300 XSKLJMFQQRWZFG-INIZCTEOSA-N 436.540 4.584 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 225198003 IYZPWVGWJVXPQX-KRWDZBQOSA-N 434.552 4.532 0 40 IJAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc21 225694565 LXZKGYNUAYUQHT-UHFFFAOYSA-N 426.519 4.676 0 40 IJAB Cc1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1C 225838089 RBBXAHHYHDVZIM-UHFFFAOYSA-N 447.276 4.529 0 40 IJAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(C(=O)C(C)(C)C)C1 257222409 DTENSUVDTFMKEQ-MHZLTWQESA-N 436.596 4.769 0 40 IJAB Cc1nc2cc(C(=O)N(CC(=O)O)Cc3ccccc3Cl)ccc2n1-c1ccccc1 257309438 UAYCVDSOGLPEGI-UHFFFAOYSA-N 433.895 4.714 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Cl)c(Cl)c1 408582301 WIXYMRBSKUYFTG-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2ccc(F)cc2)c2ccccc12 408722406 TXEAFDALZFXOIH-UHFFFAOYSA-N 446.459 4.580 0 40 IJAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1 409179845 OCRSJHSWFVGPQF-GZTJUZNOSA-N 445.338 4.687 0 40 IJAB COc1ccc(C(=O)N2C[C@@H](c3ccccc3)[C@@]3(CCCCC(=O)N3)C2)c2ccccc12 585261842 VLHVCSJHGWIIOR-WNCULLNHSA-N 428.532 4.517 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNc2ccc(OC)cc2)n1CC 899019 NTTRFXRYPOOBOS-UHFFFAOYSA-N 439.585 4.520 0 40 IJAB COc1ccccc1CNC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 901248 WKABFGCUEJXGPQ-CQSZACIVSA-N 447.482 4.968 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327122 HKEHRZBFCLGHSO-NRFANRHFSA-N 439.943 4.957 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)Nc3ccccc3F)cc2c1 1327344 AEQDBDKRCCXNOF-UHFFFAOYSA-N 437.496 4.972 0 40 IJAB Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2366889 KONZPRLUTAPBKB-UHFFFAOYSA-N 448.935 4.951 0 40 IJAB COC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc(C)cc2)S1 2404592 QUMRGUMSXLLHFN-JOCHJYFZSA-N 439.562 4.720 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1 2633453 RHYDVGLOYUPNIR-HSZRJFAPSA-N 434.492 4.688 0 40 IJAB Cc1cc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)ccc1Br 3235554 OHJGWGIGGTYCOP-UHFFFAOYSA-N 434.305 4.890 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@H]4CCCC[C@@H]4C)ccc3c2=O)cc1 3361635 IULGYIXLBBGZFD-AOMKIAJQSA-N 435.520 4.851 0 40 IJAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(Br)cc2)c1C 3371569 HOWYQYNATDZAPQ-UHFFFAOYSA-N 427.298 4.664 0 40 IJAB Cn1c(SCC(=O)NCCC2=CCCCC2)nc2scc(-c3ccccc3)c2c1=O 3448197 AWSBVXNSJBFAQF-UHFFFAOYSA-N 439.606 4.761 0 40 IJAB CC(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CCCC2)cc1 4965155 CUGSNQGUTQUZIX-FQEVSTJZSA-N 428.602 4.702 0 40 IJAB COc1cccc2c1O[C@]1(C(=O)Nc3ccc(Cl)cc31)N1N=C(c3cccs3)C[C@H]21 8798547 IFZHYUKJCNCGHH-VGOFRKELSA-N 437.908 4.759 0 40 IJAB O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccc(Br)c1 8831366 LUUVPQCOOPTASN-UHFFFAOYSA-N 448.567 4.992 0 40 IJAB Cc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)c(C)c1 8852040 LEXCBFWOCWGPPG-UHFFFAOYSA-N 429.542 4.811 0 40 IJAB CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C)c1Cl)c1ccc(C)cc1 8856563 IPXPWJNHUDYXGN-MRXNPFEDSA-N 430.353 4.583 0 40 IJAB Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCO)[C@H]3c1cccc(Oc2ccccc2)c1 8917313 BXFVZQQBXQFDBJ-DEOSSOPVSA-N 441.483 4.740 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)S2 9239404 OZYKHIBPMWUWLY-UXHICEINSA-N 441.988 4.899 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccccc3Cl)c2c1 9319912 UNXLSPQGLSTZGH-UHFFFAOYSA-N 447.922 4.914 0 40 IJAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)cc1 9369128 GYGUPIVXXOTMMP-UHFFFAOYSA-N 442.566 4.537 0 40 IJAB CCOc1ccccc1Oc1coc2cc(OCC(=O)Nc3ncccc3C)ccc2c1=O 9422704 RPOGBULERGAZDV-UHFFFAOYSA-N 446.459 4.705 0 40 IJAB CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)cc3)nc12 9603941 VIWHVKLIERCUNC-UHFFFAOYSA-N 448.386 4.666 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CC(C)(C)NC2(C)C 9639741 RGCGPFQSEOUBKU-UHFFFAOYSA-N 430.570 4.734 0 40 IJAB COc1ccc(-c2nc3cnccn3c2Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 9668201 FXOAOCBAFPWXMU-UHFFFAOYSA-N 427.508 4.775 0 40 IJAB CCCOc1cc(Nc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)nc(C)n1 12225621 VELNIWDUFXHXJC-UHFFFAOYSA-N 430.464 4.676 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 12292597 QDUHCOHSFYVOAO-LJQANCHMSA-N 438.549 4.819 0 40 IJAB O=c1c2c3c(sc2n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1)CCCC3 12344000 JSIZWOKJRMFDEF-UHFFFAOYSA-N 436.964 4.854 0 40 IJAB CN1CCN(c2ccc(Cl)cc2NC(=O)Cc2csc(-c3cccc(F)c3)n2)CC1 12527616 ZVCWUZUDIRQGGE-UHFFFAOYSA-N 444.963 4.536 0 40 IJAB CCN(C(=O)COC(=O)CSc1cc(C)c(Br)cc1C)C1CCCCC1 12573746 UDSBFGQGSQEERK-UHFFFAOYSA-N 442.419 4.882 0 40 IJAB O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1ccccc1 12636354 SLMCVNBKQCYCIY-FQEVSTJZSA-N 440.956 4.638 0 40 IJAB CC(C)(C)c1csc(-c2ccc(OS(=O)(=O)c3ccc4oc(=O)ccc4c3)cc2)n1 12756602 PFNJKOBRPRMAAN-UHFFFAOYSA-N 441.530 4.982 0 40 IJAB CSc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1 14135362 WJGWYRGEKKMKCU-UHFFFAOYSA-N 440.590 4.547 0 40 IJAB COc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c1OC 15081465 QCGJEFARGHOCIQ-CQSZACIVSA-N 427.453 4.744 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-n1cccc1)Nc1cccc(F)c1 15881923 QXLHFSJEXZLYDY-UHFFFAOYSA-N 427.892 4.581 0 40 IJAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1Cl 16639365 NLPPXFJMOKLILH-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nc3ccsc3c2=O)cc1 16842976 DOCFFNWIYXPMBG-UHFFFAOYSA-N 448.529 4.798 0 40 IJAB CCOc1cc(OCC)cc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 17096844 JEMFFIVMWDDKHO-UHFFFAOYSA-N 430.460 4.537 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)c1 17100674 BLKKTTUYLWODDG-UHFFFAOYSA-N 436.581 4.923 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(Cl)cccc4s3)cc2)CC1 17246069 UKGZWGKWFFAUMX-UHFFFAOYSA-N 449.985 4.623 0 40 IJAB CC(=O)N[C@H](c1ccccn1)C1CCN(Cc2ccc(OCc3ccccc3F)cc2)CC1 19020527 SZJOUNAPWSDMOT-MHZLTWQESA-N 447.554 4.889 0 40 IJAB COc1ccccc1C(=O)N1CCC(c2nc(C(C)(C)C)ncc2-c2ccncc2)CC1 19084751 MFTOELQVOGGFNZ-UHFFFAOYSA-N 430.552 4.865 0 40 IJAB CC(C)c1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCCN4C(=O)C3CC3)cs2)on1 19453065 DGMBRNJJKIASDM-UHFFFAOYSA-N 436.537 4.863 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)COc2ccccc2F)n1 19525522 XWTWIUXNUJNCPT-NRFANRHFSA-N 434.515 4.763 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1 19568638 DMMXXNZQNYFYBE-MRXNPFEDSA-N 447.457 4.897 0 40 IJAB Cc1ccc(C(C)(C)C(=O)N2CC[C@@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)cc1 19694930 YFAKVJWTGJBMBI-HXUWFJFHSA-N 446.570 4.951 0 40 IJAB CCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(=O)[C@H](N)[C@H](C)CC 19702901 RRRLTDPGJYSFPY-LRTDBIEQSA-N 428.554 4.846 0 40 IJAB biogenic O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1sc2ccccc2c1Cl 19922503 DKZOEDGYTFTIPY-UHFFFAOYSA-N 445.997 4.514 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2Cl)CC1 20096561 MUOLLEYSPAGALM-UHFFFAOYSA-N 439.987 4.849 0 40 IJAB CCOc1ccc(-c2nc(CSc3nc4sccc4c(=O)n3C)cs2)cc1OC 22150806 QIOKGPLKICPLEL-UHFFFAOYSA-N 445.591 4.818 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(Cc2cccs2)CC1 22807806 LLQHDRVKXVBOFY-XMMPIXPASA-N 435.593 4.644 0 40 IJAB C[C@@H]1CCCN(S(=O)(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1 27945155 HFAHGUJXOVZMEE-UZLBHIALSA-N 431.989 4.520 0 40 IJAB Cc1ccc2c(C)c(C(=O)N(Cc3c(F)cccc3Cl)[C@@H]3CCS(=O)(=O)C3)oc2c1 28231735 UPDAPNHGYHLQEW-OAHLLOKOSA-N 449.931 4.672 0 40 IJAB O=c1c2c3c(sc2nc(SCc2ncno2)n1-c1ccc(Cl)cc1)CCCC3 30534080 YQDQRXSIZLQOHV-UHFFFAOYSA-N 430.942 4.655 0 40 IJAB O=c1[nH]c(Cn2cc(C(F)(F)F)ccc2=O)nc2scc(-c3ccccc3Cl)c12 31625322 GSYHGZBXPWSLDV-UHFFFAOYSA-N 437.830 4.534 0 40 IJAB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccc2c(c1)OCO2 32610213 FKVHSNAJDSUYFP-UHFFFAOYSA-N 433.386 4.536 0 40 IJAB CCOc1cc(-c2noc(-c3ccc(C)cc3)n2)ccc1OCC(=O)Nc1cccc(C)n1 33013302 TYARMBPTTNNZKG-UHFFFAOYSA-N 444.491 4.832 0 40 IJAB Cc1ccc(C)c(NC(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)c1 33068026 RCTNDEFCLGKMDI-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB COc1ccc(NC(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c(OC)c1 38944788 DYCIXXJWXHOGCO-UHFFFAOYSA-N 437.521 4.608 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)s2)cc1 39745539 SLJOVIZTNMHNLR-UHFFFAOYSA-N 444.516 4.647 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CNc1ccc(Cl)cc1C(=O)N1CCCC1 40135343 ZMIKLDARQZYLQF-UHFFFAOYSA-N 436.339 4.597 0 40 IJAB O=C(Nc1ccccc1SCc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1)c1ccco1 41085972 DTAZJPPFZHNHIW-UHFFFAOYSA-N 442.500 4.827 0 40 IJAB C[C@@H](NC(=O)CSc1ccc(-c2nc(-c3ccccc3)no2)cn1)c1ccc(F)cc1 49405650 GXYGHJFDAAYVEL-OAHLLOKOSA-N 434.496 4.907 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1 49649105 NTWODENRTYDHHZ-FZKQIMNGSA-N 426.866 4.991 0 40 IJAB CCn1cnnc1C1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)CC1 58424089 RXIWBDOCUDJCEP-UHFFFAOYSA-N 441.535 4.542 0 40 IJAB COc1ccc(OCC(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1 72228868 OFLVRDAIBWYFGT-UHFFFAOYSA-N 436.537 4.742 0 40 IJAB C[C@@H](NC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1nc(C2CCCCC2)no1 72303759 LEXXLSGTJSWYNG-CYBMUJFWSA-N 444.333 4.557 0 40 IJAB Cc1cc(Cc2ccccc2Cl)cc([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)n1 72354012 LBOOKAXPWYTNEJ-LJQANCHMSA-N 434.971 4.866 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359802 IPCNORHVZTUWCO-KRWDZBQOSA-N 425.891 4.721 0 40 IJAB CCCCCCn1c(=O)c(C(=O)Nc2nnc(CC(C)C)s2)c(O)c2ccccc21 100512739 ABHLXZDFKMRSME-UHFFFAOYSA-N 428.558 4.590 0 40 IJAB COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 118930840 HAKHLVOKNOTMNL-YYDZWEDWSA-N 432.557 4.515 0 40 IJAB CC[C@H](C(=O)Nc1cccc(Cl)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691909 QVAIBNDGHFZKMG-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 223090092 RAMPLVLOVDFFAU-OALUTQOASA-N 430.589 4.948 0 40 IJAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccco1 223337030 VIUDXXPQAYBSDY-PKTZIBPZSA-N 430.533 4.647 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 223658884 AEJVXOSPZOJHAP-QHCPKHFHSA-N 440.584 4.576 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 223842385 KZULMQLZTAQTHK-UHFFFAOYSA-N 430.614 4.906 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)c2)c1 224209806 OOUZXYOUYCQEIT-UHFFFAOYSA-N 436.533 4.583 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(F)cc1 224302277 QIYNTKDUWXGPQY-FQEVSTJZSA-N 436.980 4.656 0 40 IJAB CCN(c1ccc(C(=O)N(C)Cc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224508421 XYIFCQUACAAYMO-UHFFFAOYSA-N 442.968 4.827 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1 225040260 XJYRIHSOWFHXKL-VQTJNVASSA-N 445.003 4.976 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(CC)cc1 225217208 YZSLKRWBVJDGOW-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB Cc1cccc(Nc2cc(C)nc(C3CCN(CC(=O)Nc4ccccc4F)CC3)c2)n1 257221841 DQTPOSLJYCPBMB-UHFFFAOYSA-N 433.531 4.794 0 40 IJAB Cc1cc(Cc2ccccc2F)cc([C@H]2CN(C(=O)c3cccc4cccnc34)CCO2)n1 257253384 JYRRKBYEWMHDSA-RUZDIDTESA-N 441.506 4.882 0 40 IJAB COc1ccccc1CC(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 257312918 UQESDCXLRAISCI-AJTFRIOCSA-N 447.554 4.542 0 40 IJAB CC1(C(=O)N2CC[C@H](Cc3ccc4ncccc4c3)C2)CCN(Cc2ccccc2)CC1 257324902 WQRPSKCNFMVVBS-XMMPIXPASA-N 427.592 4.928 0 40 IJAB CN1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)CC3CCCC3)CC2)CC1 306124230 BKDYWZLWNBZZGC-UHFFFAOYSA-N 448.611 4.607 0 40 IJAB CCOc1cc(C=O)ccc1OCC(=O)Nc1ccc(Br)c2ccccc12 408600486 ZUIMCPYWICGNAE-UHFFFAOYSA-N 428.282 4.831 0 40 IJAB CCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1C 408626183 USMVUMXDXARBEZ-UHFFFAOYSA-N 444.940 4.991 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636658 SDZWZQTZQWZRAB-UHFFFAOYSA-N 440.487 4.687 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(Cl)c3)c2)CC1 408704171 YDTGJPQKKKPYML-UHFFFAOYSA-N 427.353 4.666 0 40 IJAB Cc1cc(OCC(=O)N2N=C(C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)ccc1Cl 408954967 NYKNYAOOWFURKY-INIZCTEOSA-N 442.812 4.548 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 409028366 MEAVFQZNEJBDIJ-LJQANCHMSA-N 438.549 4.889 0 40 IJAB CC[C@@H](C)n1c(C)c(/C=c2\sc3nc(C)c(C(C)C)c(=O)n3c2=O)c2cccc(C)c21 409046013 QUURPCKYKCONNQ-GEYIUBJWSA-N 435.593 4.638 0 40 IJAB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)NC1=S 409076407 BETXWHCUXBYSFU-YVLHZVERSA-N 434.920 4.534 0 40 IJAB O=C(CN[C@@H]1CCCC12CCOCC2)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 503416570 RHHBCSJUGBWILF-QGZVFWFLSA-N 440.396 4.994 0 40 IJAB Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](COCC1CC1)N(C(=O)c1ccccc1)C2 585103843 QSZSOBHDNXXXSN-XMMPIXPASA-N 446.591 4.559 0 40 IJAB C[C@H](c1ccccc1)n1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)n1 675390919 PCNZEYRBMLWWPE-LJQANCHMSA-N 449.514 4.503 0 40 IJAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(CO[C@@H]4CCC[C@@H](C)C4)c3)CC2=O)cc1 1125571698 QAQUWKMRGRJBHO-DRMXPCRNSA-N 436.552 4.782 0 40 IJAB CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H](c2ccccc2)C1 1184837779 VVXOWVSHHGMYMP-QHCPKHFHSA-N 442.968 4.810 0 40 IJAB Cc1cc(Br)cn2c(CNC[C@H]3CCN(c4ccc(Cl)cc4)C3)cnc12 1657007930 SOMVTAHCCZXYHN-OAHLLOKOSA-N 433.781 4.675 0 40 IJAB Cc1cc(Br)ncc1NC(=O)N[C@@H](CCO)c1cc(Cl)cc(Cl)c1 1669441116 CNGDWKRTUBPDDD-ZDUSSCGKSA-N 433.133 4.705 0 40 IJAB Cc1c(Cc2ccccc2)sc(NC(=O)COc2ccc3ccccc3c2)c1C(N)=O 674019 UDPOWZFLBPMPEO-UHFFFAOYSA-N 430.529 4.917 0 40 IJAB COc1cccc(-c2csc(N3CCN(C(=S)Nc4cc(C)ccc4C)CC3)n2)c1 1350012 IIRJHYMXJHHYGF-UHFFFAOYSA-N 438.622 4.955 0 40 IJAB Nc1nc(CSc2nc(-c3ccccc3)cs2)nc(N2CCCc3ccccc32)n1 1428324 RDAZVRTYBUVMEL-UHFFFAOYSA-N 432.578 4.954 0 40 IJAB COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C 2118284 RRHIZLCOQXUPFO-RCZVLFRGSA-N 442.515 4.752 0 40 IJAB biogenic CC(C)(C)c1ccc(/C=C/C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 2367569 PBOPWTHDLCBAOX-RUCTVCJSSA-N 446.012 4.867 0 40 IJAB COc1ccc(C(=O)[C@H]2O[C@H]2c2ccc3c(c2)OCCCO3)c(OCc2ccccc2)c1 2436924 LCZGXRQMRWGKLA-IZZNHLLZSA-N 432.472 4.758 0 40 IJAB O=C(CSc1ccc(Br)cc1)Nc1ccccc1I 2652656 WWZAYWFGLUPNBD-UHFFFAOYSA-N 448.123 4.785 0 40 IJAB COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)s1 3328173 IZTXUPQQEXVKDC-UHFFFAOYSA-N 446.941 4.898 0 40 IJAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(OC[C@@H]2CCCO2)cc1 8769017 HCMPGECOHRAWMW-SFHVURJKSA-N 445.541 4.780 0 40 IJAB COc1cccc(CCNC(=O)c2sc(NC(=O)Nc3cccc(Cl)c3)nc2C)c1 8772009 SZDMDYVJAIUBJW-UHFFFAOYSA-N 444.944 4.730 0 40 IJAB Cc1ccc(NC(=O)CN2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(C)c1 9071647 UJUSMSUGTKSVFR-UHFFFAOYSA-N 433.474 4.611 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)c2ccccc2)cc1OC 9428476 AFMBNMPBXCWHTC-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1ccc2c(c1)OCCO2 9515534 JBVJMKWHUWVKRQ-UHFFFAOYSA-N 425.282 4.843 0 40 IJAB COc1cc(/C=C(/Sc2nnc(-c3ccc(F)cc3)o2)C(=O)O)ccc1OC(F)F 9561853 IHZDVJKGNQHOKK-OQLLNIDSSA-N 438.383 4.704 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1 10325305 VJPVDQHOJBPZOD-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1oc2c(ccc3ccccc32)c1C 10700914 MWBZIJLNQWCBOJ-UHFFFAOYSA-N 443.503 4.954 0 40 IJAB Cc1ccc(-c2csc3ncn(CC(=O)c4ccc(N5CCCC5=O)cc4)c(=O)c23)s1 10758731 FTAWYNHRYDDEHR-UHFFFAOYSA-N 449.557 4.505 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2[C@H]1c1cccs1 12377962 KVJCRCQKWGTVLT-NRFANRHFSA-N 443.532 4.943 0 40 IJAB Cc1ccc(C)c(OC[C@@H](O)Cn2c([C@@H](C)NC(=O)c3ccccc3)nc3ccccc32)c1 12506103 YWEQXIULSGOPDF-IRLDBZIGSA-N 443.547 4.584 0 40 IJAB O=C(Nc1ccccc1Cl)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 12710790 LAGPUZYWMAJHDV-UHFFFAOYSA-N 439.899 4.887 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1ccc(C)c(C)c1 12869258 ZQDAIRFUZYVZMY-FQEVSTJZSA-N 440.569 4.749 0 40 IJAB C[C@@H](NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Br)cc1 12946781 ZIRVCCMYFBIWQZ-OAHLLOKOSA-N 430.346 4.570 0 40 IJAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H](c2nc3ccccc3s2)C1 12977649 ZSQYBVWWUYOITH-CYBMUJFWSA-N 426.485 4.883 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nc4ccccc4s3)c2)c1 13138310 FTIOZKLITPKFFM-UHFFFAOYSA-N 437.546 4.966 0 40 IJAB O=C(NCCCn1nc(-c2ccc(F)cc2)ccc1=O)Nc1cc(Cl)ccc1Cl 13802335 UPQTWHAIECUOEQ-UHFFFAOYSA-N 435.286 4.568 0 40 IJAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1C 15880729 QMIJWQRPNDQTRA-UHFFFAOYSA-N 430.917 4.939 0 40 IJAB Cc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3cc(Cl)ccc3C)s2)cc1 17051841 JTHNSXQOZTUCJE-UHFFFAOYSA-N 427.957 4.686 0 40 IJAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(OC)c(OC)c3)c2C(N)=O)C1 17097125 GJGZOEOQXFOBHQ-AWEZNQCLSA-N 430.570 4.658 0 40 IJAB CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19502675 MHVMGFCBUYMLHE-FTJBHMTQSA-N 448.607 4.552 0 40 IJAB COCc1cc(CN2CC[C@H](c3ccc4c(NC(C)C)n[nH]c4n3)C2)ccc1OC(C)C 19705095 ZZOBZRHRFLLVPB-IBGZPJMESA-N 437.588 4.701 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1nnc2c(-c3ccc(Cl)cc3)cnn2c1C 19817094 UYFJFQJYDVABFK-UHFFFAOYSA-N 428.279 4.667 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(F)cc2)cc1 20035940 PMVTZLDRNWRMOV-UHFFFAOYSA-N 444.553 4.807 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21 20103572 IGVLRHYAKBJRAL-OAQYLSRUSA-N 445.910 4.510 0 40 IJAB O=C(NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1cc2ccccc2o1 20152391 HEAGXLMQYMXLCE-UHFFFAOYSA-N 426.881 4.965 0 40 IJAB COC(=O)c1ccc(CS(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 20494548 UNXNFAYATAEDEE-UHFFFAOYSA-N 431.897 4.861 0 40 IJAB CCCOc1cccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CCC)CC2)c1 21578144 VWKFPGRMOSEBQB-UHFFFAOYSA-N 443.975 4.830 0 40 IJAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccccc1C 22111190 JEGPOJMTVSAXIB-UHFFFAOYSA-N 433.537 4.642 0 40 IJAB CCn1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(=O)c2cc(Cl)ccc21 22235038 PQPSDYDVQFPMAK-LBPRGKRZSA-N 433.733 4.928 0 40 IJAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 24605847 RRLHPWOKUJKQCF-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB O=C(Nc1cccc(Cn2ccnc2)c1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 25175160 GWEOXNZBEWCHND-UHFFFAOYSA-N 444.560 4.749 0 40 IJAB CS(=O)(=O)Nc1cc(NC(=O)c2ccccc2SCc2cccs2)ccc1F 25516082 VYJNISPVBCAFPX-UHFFFAOYSA-N 436.555 4.803 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)c1 26071409 UOGNTFWCKXKQTQ-UHFFFAOYSA-N 425.510 4.636 0 40 IJAB CCN(C(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1)c1nc2ccccc2s1 26907603 QTRJUQVCIYNMQT-UHFFFAOYSA-N 440.528 4.971 0 40 IJAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(N3CCCCC3=O)cc2)cs1 27822237 KOXXEIORMQQPBO-UHFFFAOYSA-N 449.532 4.702 0 40 IJAB Cc1cccc2sc(NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)nc12 27969960 FGDUALNDXNHGHN-UHFFFAOYSA-N 427.327 4.864 0 40 IJAB Cc1ccc(CN(CCc2ccccc2)C(=O)CCn2c(C)nc3ccccc3c2=O)s1 29788194 MMOLHXBCCRXACT-UHFFFAOYSA-N 445.588 4.736 0 40 IJAB Cc1sc2nc(CS[C@H](C)C(=O)N(C)Cc3ccc([C@@H]4C[C@@H]4C)o3)[nH]c(=O)c2c1C 29884907 NWXZEAOFKIRIOY-SGIREYDYSA-N 445.610 4.598 0 40 IJAB COc1cc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)cc(OC)c1OC 32449026 KKYWUEWUVSTSBL-UHFFFAOYSA-N 429.904 4.927 0 40 IJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 35374660 ZMNBCJXBGZZQOX-KWNHSTDBSA-N 444.531 4.645 0 40 IJAB CCn1nc(C)c2c(C(=O)N[C@H](C)c3c(C)nn(C)c3C)cc(-c3ccc(C)cc3)nc21 36615988 SRJNWHUBPITPDU-OAHLLOKOSA-N 430.556 4.576 0 40 IJAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(I)cc3)cc2)CC1 38834854 OUPSUIDJUJTLNW-UHFFFAOYSA-N 434.321 4.775 0 40 IJAB COc1cccc(N2CCN(C(=O)[C@H]3CC=CC[C@@H]3c3nc4ccccc4s3)CC2)c1 48340172 IYDULPRDFLCZRK-SFTDATJTSA-N 433.577 4.704 0 40 IJAB CCCOc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57317254 HQSLUCQXOYUORK-UHFFFAOYSA-N 430.829 4.648 0 40 IJAB CCN(C(=O)NCc1ccccc1CN1C[C@H](C)O[C@H](C)C1)[C@H](C)c1ccc(F)cc1 58202294 HAIXMYNCVYUPOC-HSALFYBXSA-N 427.564 4.728 0 40 IJAB COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(O)c(OC)c2)cc1 59474579 HTHPEAWCAAKKQN-UHFFFAOYSA-N 448.563 4.825 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(F)ccc4F)nccn3n2)cc1 67290446 VJZZCGUPOVJAPL-UHFFFAOYSA-N 440.475 4.804 0 40 IJAB CC(C)NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 72345121 YBUMGWDHLMBKCE-DVECYGJZSA-N 436.571 4.825 0 40 IJAB Cc1cccnc1Nc1ccc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)CCCO4)C2)nc1 72353435 RHQHRLUTPUZSFQ-QFIPXVFZSA-N 442.563 4.802 0 40 IJAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCCc1csc(-c2ccc(F)cc2)n1 77200700 VXPPMWGZAUUHHP-UHFFFAOYSA-N 444.475 4.630 0 40 IJAB c1csc(-c2csc3nc(CN4CCOCC4)nc(Oc4ccc5cn[nH]c5c4)c23)c1 79016321 MFFDOTXUXLWCRN-UHFFFAOYSA-N 449.561 4.921 0 40 IJAB OCCCc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2 100869006 CRZBERNAWPNGAN-SFHVURJKSA-N 445.748 4.675 0 40 IJAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1cccc(F)c1 105001193 DPUVETRGEMLDNX-MOSHPQCFSA-N 440.540 4.804 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 223747243 PBBZMYAZAWZKHU-OAQYLSRUSA-N 430.976 4.751 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1)c1ccc(C)cc1 224176002 SQVFFMYCJKNTQS-QHCPKHFHSA-N 440.540 4.840 0 40 IJAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)cc1 224442030 LCLSVKVBCRUIMB-DHIUTWEWSA-N 430.508 4.894 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc(C)cc2)S(C)(=O)=O)cc1 224645186 KKOOEPYKXOIHKZ-HXUWFJFHSA-N 430.614 4.907 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1 225387069 CQONJPHXVKZZBU-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 225462184 TXKFIKCSIRAKGX-SANMLTNESA-N 446.566 4.925 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)s2)c1 225640849 CIKGKMGFCOMXDY-FGZHOGPDSA-N 436.606 4.761 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 225804597 WCSUMBNOJNKUKF-LJQANCHMSA-N 436.577 4.874 0 40 IJAB COc1cc(/C=C/c2nnc(N)o2)cc(Br)c1OCc1ccc(Cl)cc1 226338540 AEFNHROJBZWZTE-QPJJXVBHSA-N 436.693 4.826 0 40 IJAB COc1cccc(CC(=O)N2CCC(c3cccc(Nc4nc(C)c(C)s4)n3)CC2)c1 257240872 HVNFNMXPVOYWFU-UHFFFAOYSA-N 436.581 4.856 0 40 IJAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3ccnc(-c4cncnc4)c3)CC2)n1 257288845 PVYSBIQPKNVETF-UHFFFAOYSA-N 449.558 4.853 0 40 IJAB COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)C[C@@H]32)cc1 257291229 QGEQFGVCPBVYJA-JQYIIUTOSA-N 433.592 4.861 0 40 IJAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccccc2OC)[C@@H](C)c2ccccc2)c1 257308446 TWSFNGZBDXIJBQ-SFHVURJKSA-N 449.503 4.571 0 40 IJAB O=C(c1cccc(-c2cncnc2)n1)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257323260 WJJULJITCRESQU-QHCPKHFHSA-N 443.482 4.624 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)CCc3ccccc3)c2)c1 260561299 BOPVPLLLBJXEDX-HXUWFJFHSA-N 436.577 4.571 0 40 IJAB O=C(O)/C(=C/c1ccc(N2CCCCC2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 408632992 IOPIKVKPBSCUDJ-VBKFSLOCSA-N 430.917 4.926 0 40 IJAB COc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1Cl 408863310 RAFWEGWDZHBSCD-UHFFFAOYSA-N 449.982 4.919 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 409071462 RLWDOXCFZYDKJJ-ZJTXEKFPSA-N 426.277 4.851 0 40 IJAB Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c2ccccc21 409174586 VDQZLFVWQJJWRX-GIJQJNRQSA-N 425.897 4.507 0 40 IJAB Cn1c(Cc2c[nH]c3ccccc23)nnc1N1CCC[C@@H](c2nc3ccccc3s2)C1 581773507 LJMCXZKUFDOYOE-MRXNPFEDSA-N 428.565 4.881 0 40 IJAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)N[C@@H](c1ccc(OC)cc1)C(C)C 604404807 SEVRQYSJZHIDLH-ICDZXHCJSA-N 445.648 4.705 0 40 IJAB biogenic CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2107654 KBXPVYWTYXFJEC-OAQYLSRUSA-N 447.487 4.817 0 40 IJAB biogenic Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc2)n1 2726389 SJUDCNLOGFFAML-UHFFFAOYSA-N 444.457 4.597 0 40 IJAB O=S(=O)(Nc1ccc(Cl)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl 3128159 ZYZJEFSOPDDCDM-UHFFFAOYSA-N 436.242 4.999 0 40 IJAB CC(=O)c1ccc(OC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1 3279518 AJLIYCVMXOYEBC-UHFFFAOYSA-N 443.908 4.587 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)OCC(=O)c1ccccc1Br 3303288 SKONDCIEUVBDCU-UHFFFAOYSA-N 425.278 4.921 0 40 IJAB O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccc(Br)cc1 3371600 SNBCAVMAFFNBIE-UHFFFAOYSA-N 425.282 4.988 0 40 IJAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccc2[nH]ccc2c1 8765433 RWFTVEXOSPWLBX-UHFFFAOYSA-N 426.428 4.664 0 40 IJAB biogenic O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1 8996962 BMXZHSPIJIZXSI-UHFFFAOYSA-N 444.878 4.799 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc(F)c4)[C@@H]3C2=O)cc1 9290688 WMNHFELYSHGHNV-VXNXHJTFSA-N 446.478 4.666 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C)ccc1OCc1ccccc1 9347680 PRUBRJRBDVUCEN-HSZRJFAPSA-N 427.456 4.556 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cn3c(C)cccc3n1)CC2 9467362 APGVEWYPQBXYSU-HSZRJFAPSA-N 433.533 4.509 0 40 IJAB CC(C)(C)c1cc(NC(=O)COc2ccc(Br)cc2Br)on1 9532299 VRMHWEWRYOWGQL-UHFFFAOYSA-N 432.112 4.515 0 40 IJAB C[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C1 9544746 NRHXKCKBMAJGNY-QGZVFWFLSA-N 441.000 4.997 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCSc2ccccc21 9639254 ABLFVFRITFFNKW-UHFFFAOYSA-N 426.542 4.650 0 40 IJAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1 9934286 WUZGKWWXHRITTC-OAQYLSRUSA-N 433.533 4.677 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccccc1OC 10002018 OPAZUOJHMREWRH-HMMYKYKNSA-N 443.455 4.658 0 40 IJAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 10628743 HHZDIQZEXGJDBV-MRXNPFEDSA-N 429.851 4.761 0 40 IJAB COc1cccc(OCc2noc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc23)c1 11854214 VHVPJCSDZTXEME-UHFFFAOYSA-N 435.432 4.652 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)c4ccc5ncccc5c4)C3)cc2n1 12223012 XCGRFAASGNAUOX-KRWDZBQOSA-N 439.441 4.625 0 40 IJAB Cc1cc(C)c(NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccccc2)c(C)c1 12759877 BVOFVBPVYDABHR-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB CCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)CC)c2ccc(C)o2)cc1 12869542 CKYQZPHCPVFYPJ-FQEVSTJZSA-N 440.569 4.695 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)c2ccccc12 12872393 QUCVOWIHPUDIOF-UHFFFAOYSA-N 430.504 4.542 0 40 IJAB CCc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(OC(F)F)c(OC)c3)sc2n1 13013389 CVSXGQDJRQVNCB-UHFFFAOYSA-N 435.496 4.753 0 40 IJAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(F)c1 13117848 NZJXLEMLIWNYLD-KRWDZBQOSA-N 431.533 4.584 0 40 IJAB C=C1c2cc3c(cc2CCN1C(=O)c1ccc(OC(F)F)c(OCC)c1)OCCCO3 13591236 QXWDOMHCOCWGNW-UHFFFAOYSA-N 431.435 4.517 0 40 IJAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 14228032 DFBADUAVWAYBBH-QGZVFWFLSA-N 430.504 4.567 0 40 IJAB Cc1ccc(-c2ccccc2NC(=O)C[S@@](=O)CC(=O)Nc2ccc(C)c(Cl)c2)o1 15935295 RWOUTLIUMLUQHO-SSEXGKCCSA-N 444.940 4.543 0 40 IJAB COc1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(OC)cc1Cl 15970545 XLIZNDBHOCOYHZ-AWEZNQCLSA-N 437.323 4.502 0 40 IJAB COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccc(F)cc4)C[C@H]23)c1 19566334 QBSMZRZASDVWBT-ZONZVBGPSA-N 444.550 4.965 0 40 IJAB O=C(Cc1ccc(F)cc1)N1CC[C@H](c2cc(COc3cccc(C(F)(F)F)c3)[nH]n2)C1 19704510 ZHAAEBQTJGTMQW-INIZCTEOSA-N 447.432 4.705 0 40 IJAB Cc1ccc2c(CN3CCC[C@@H]3c3ncc(C(=O)N4CCCCC4)c(C)n3)c(C)n(C)c2c1 19756115 SWRGHUJYFUNDOJ-XMMPIXPASA-N 445.611 4.857 0 40 IJAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1 20049017 ZFWARAVUGPQQFQ-SFHVURJKSA-N 442.375 4.532 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)cc1 21580058 CEZHEQQZWPDRBV-UHFFFAOYSA-N 430.533 4.928 0 40 IJAB CCOc1cc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1OC(F)F 21705591 DVUKQWFREQQGRX-OPUMOTSWSA-N 445.462 4.835 0 40 IJAB CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1ccc2c(c1)OCCCO2 21723304 CLFJSJZYUMKLBY-UHFFFAOYSA-N 448.548 4.593 0 40 IJAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCN(c2cccc(Cl)c2)CC1 22534376 WPVCFYXUMRJDCX-UHFFFAOYSA-N 431.967 4.865 0 40 IJAB COc1cc(CC(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)cc(OC)c1OC 24876897 YMEMQPPWWOKVCD-VWLOTQADSA-N 431.488 4.907 0 40 IJAB COc1ccccc1C1=N/C(=C\c2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)C(=O)O1 24973344 YWKCDWBWZKRYLG-NDENLUEZSA-N 447.516 4.798 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F 32100922 HSGDFGMTBTWQTD-VOJFVSQTSA-N 447.240 4.648 0 40 IJAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C)o3)N3CCC(C)CC3)no2)cc1 32622949 CMVQURNCIITSIY-JOCHJYFZSA-N 437.540 4.845 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1C 34716070 VLSLFBOERNGCKC-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 35270977 YJJVNEJBQJOTJH-OFVILXPXSA-N 443.547 4.726 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)cs1 40131997 XBVSSJRSUCMKCX-UHFFFAOYSA-N 426.563 4.504 0 40 IJAB O=C(N[C@@H](Cc1cccc2cc[nH]c12)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320815 MQRCRFONZFKBEI-QHCPKHFHSA-N 426.472 4.702 0 40 IJAB CCSc1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 44850311 SBSRAOIPBCKFGA-LBPRGKRZSA-N 447.409 4.899 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 72328298 CFQXZNQASLKYNV-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB NC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1cccc2ncccc12 72370544 XFFFGERJSNLBEN-MRXNPFEDSA-N 429.545 4.786 0 40 IJAB Cc1cc(Nc2ncccn2)cc([C@@H]2CCCN(C(=O)c3c(C)oc4c3CCCC4)C2)n1 72374979 XURZLGLUILVSBV-GOSISDBHSA-N 431.540 4.724 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)CCN(C)c3cccc(F)c3)n2)n1 72375871 RNDBDUPJBIEWDX-QFIPXVFZSA-N 448.546 4.561 0 40 IJAB CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1 101227653 OPQARVUTIOVVNJ-GVAUOCQISA-N 442.515 4.753 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)N1[C@H](C)CCC[C@H]1C 103298794 VAGBWCOECHETHL-QRVBRYPASA-N 435.593 4.715 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 205757507 YIKRVEYAUGGFQA-CXUHLZMHSA-N 439.411 4.953 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(Br)cc2F)cc(C)c1Br 218837368 SUAAIGUDMKDESU-UHFFFAOYSA-N 431.099 4.985 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 222622009 PSKARIWEWHCNJX-URXFXBBRSA-N 438.612 4.953 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C 222933414 LENSPNBWZGRJEE-KRWDZBQOSA-N 430.976 4.570 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 223046443 OVRSZTAPWAUGHZ-NRFANRHFSA-N 426.626 4.870 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1(c2ccccc2)CCCC1 223490151 IOSSFWJRZKZHHV-UHFFFAOYSA-N 426.582 4.702 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 223724179 SEFFFVAHOCRIJE-QGZVFWFLSA-N 430.976 4.570 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 225096679 KTGIZGNITPLWRT-VQTJNVASSA-N 442.625 4.569 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225237803 FTDMJHLALTULMM-DLBZAZTESA-N 434.552 4.530 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 225491987 MBERNFNCWYAAQY-KRWDZBQOSA-N 445.401 4.668 0 40 IJAB C[C@@H]1C[C@@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 225561383 OZEFQEROOFICNT-FGZHOGPDSA-N 436.596 4.730 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(Cl)cc1 225563564 NCDKSBOORDZZGS-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2ccccn2)CC1 257244452 ILJOHFLIAWAWFI-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB Cc1cnccc1-c1c[nH]nc1[C@H]1CC[C@H](CNC(=O)c2ccc(C(C)C)nc2O)CC1 257259269 KXOXLKIBWWZQRU-IYARVYRRSA-N 433.556 4.708 0 40 IJAB COc1cccc(Cc2cc(C)nc([C@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)c2)c1 257277683 NYZFJFHXAICEMF-HHHXNRCGSA-N 448.611 4.957 0 40 IJAB O=C(N1CCC[C@H](Cc2nccn3cccc23)CC1)C1(Cc2ccccc2F)CCOCC1 257294978 QWMPVQLDFNVYEJ-NRFANRHFSA-N 449.570 4.684 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl 409375181 GUGYSZIPSLSEGH-IIMQCXAKSA-N 436.961 4.566 0 40 IJAB O=C(Cc1ccccc1Cl)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573397 CPROGVGZSABIGH-UHFFFAOYSA-N 438.911 4.508 0 40 IJAB O=C(c1cccc(C(F)(F)F)c1)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1775976038 UFICLWOMERCOTO-GJZGRUSLSA-N 428.252 4.673 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccccc2OC)c1C 778402 XLVICBVMMPUUKA-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cccc(OCc2ccccc2)c1 956344 GFEWNCOPAONJAH-RUZDIDTESA-N 442.515 4.979 0 40 IJAB O=C(COc1ccccc1Br)Oc1ccc(C(=O)Nc2ccccc2)cc1 959382 BQYCXQGGWAUZJH-UHFFFAOYSA-N 426.266 4.686 0 40 IJAB COc1ccc(NC(=O)Cn2c(C(=O)OC(C)C)cc3c2ccn3-c2ccc(F)cc2)cc1 1355070 CEHCOLLDEBEUGS-UHFFFAOYSA-N 449.482 4.784 0 40 IJAB Cc1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)c1 1954160 PJSVWJYQYRGGTK-UHFFFAOYSA-N 437.927 4.811 0 40 IJAB COC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccc3ccccc3c2)c(C)c1)C(F)(F)F 2345448 POYJSOXNMKGSQR-NRFANRHFSA-N 432.398 4.715 0 40 IJAB COc1cc(C(=O)Nc2nn(CC(C)C)c3nc4ccccc4cc23)cc(OC)c1OC 2397211 PNHLEWPLGWUBNN-UHFFFAOYSA-N 434.496 4.519 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N1CCCCCC1 2629073 PGCCTFAETXDYLN-UHFFFAOYSA-N 427.957 4.534 0 40 IJAB Clc1cccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1 2693084 TWVFZWROQOHAFP-UHFFFAOYSA-N 429.867 4.939 0 40 IJAB COc1cc(OC)c(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1OC 3329292 IZZHYZRUBCTFEM-VWLOTQADSA-N 445.471 4.975 0 40 IJAB COc1ccc([C@@H](Nc2ccccc2)c2nnnn2-c2cc(Cl)ccc2C)cc1OC 4042550 LFGWJBJNPYXFRK-JOCHJYFZSA-N 435.915 4.843 0 40 IJAB O[C@@H](CN1CCCCC1)c1ccc(CCc2ccc([C@@H](O)CN3CCCCC3)cc2)cc1 4808237 CAOKTYHUSOPPND-NSOVKSMOSA-N 436.640 4.510 0 40 IJAB COc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3OC)CC2=O)cc1 8845028 UFWVWGVMTLINAU-LJQANCHMSA-N 427.504 4.622 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)Nc1ccc2c(c1)OCO2 9095734 MZLIJXHQXQZPEB-UHFFFAOYSA-N 436.537 4.910 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1 9224308 DKNWICRUFSVERM-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@H](C(=O)Nc1ccc(Cl)cc1)S2 9294989 WNVKRQDMYHCVTB-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c(C)c3)s2)c1 9365059 KTRNYTDVUDNFNN-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB Cc1cc(C(=O)COc2cccc(Oc3ccccc3)c2)c(C)n1[C@H]1CCS(=O)(=O)C1 9453814 TWLHQTGGIKXIBV-IBGZPJMESA-N 439.533 4.519 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1ccccc1C(F)(F)F 9603316 SCFJRUMNIPYUSN-FQEVSTJZSA-N 445.441 4.855 0 40 IJAB CCc1ccc(Nc2nnc(SCC(=O)NCc3cc(C)c(O)c(C)c3)s2)cc1 9616455 JZUFPPYAMVYRCV-UHFFFAOYSA-N 428.583 4.575 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1cccnc1 9631816 FAJGGXZXVPDHRG-UHFFFAOYSA-N 437.475 4.647 0 40 IJAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Cl 9647065 DRGPHOZJJOGAJS-AWEZNQCLSA-N 448.951 4.893 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)cc2NC1=O 9647136 GGXAWBTYUOMHOH-AWEZNQCLSA-N 430.489 4.573 0 40 IJAB CCOc1cc2c(cc1NC(=O)COc1ccc(Br)cc1Cl)O[C@H](C)C2 11233326 VXXVRVDCUZYLGV-LLVKDONJSA-N 440.721 4.842 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12197046 YDAYZMPDKSUZAB-ILBGXUMGSA-N 444.487 4.733 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cnc(C(C)(C)C)nc3)cc2n1 12230318 LYSDFFCAPSHDRK-INIZCTEOSA-N 446.477 4.511 0 40 IJAB CCC(=O)N1C(=O)[C@@]2(SCC(=O)N2c2ccc3c(c2)oc2ccccc23)c2ccccc21 12418302 WUPLRQAVFZBSBM-VWLOTQADSA-N 442.496 4.802 0 40 IJAB Cc1cc(-c2nnc(CSc3nnc(N4CCCCC4)n3-c3ccccc3)o2)c(C)o1 12554754 VDFGANQDPVTWTP-UHFFFAOYSA-N 436.541 4.810 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c(C)c1 12654423 LJNXLIADNFPDBJ-UHFFFAOYSA-N 433.961 4.915 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1c(C)noc1C 12801617 KIWRKLHOVMEOTM-UHFFFAOYSA-N 448.567 4.605 0 40 IJAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 12865938 ZZKGJAHIXGVFFD-GVSOOPAKSA-N 444.015 4.938 0 40 IJAB biogenic CC(C)[C@@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1 13129355 XWFVDVBHKVYYJM-LJQANCHMSA-N 425.882 4.842 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)o4)=NN23)c(C(=O)O)c1OC 13552319 BFKZXGUFEPNHIE-HXOBKFHXSA-N 434.448 4.546 0 40 IJAB COc1cccc(N2CCn3c(nc4cc(NC(=O)c5ccccc5Cl)ccc43)C2)c1 13721948 XXKYAEQCUVXRDD-UHFFFAOYSA-N 432.911 4.971 0 40 IJAB CCC(=O)Nc1ccc(C(=O)Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)cc1 14200831 HYDGQBYSBWUUIT-UHFFFAOYSA-N 431.517 4.665 0 40 IJAB CCc1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 14397957 QOEVJBINNZDXLP-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(I)cc2)cc(C)c1Cl 14400623 HXTYWWFGJVHTBD-GFCCVEGCSA-N 429.685 4.967 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 15437423 CMUGJTVNIRNRLU-MRXNPFEDSA-N 442.562 4.615 0 40 IJAB Cc1ccc(S[C@]2(CN3CCCC3)COc3ccc(Br)cc3C2=O)cc1 16310901 ZQLOHFYPWRRIDA-OAQYLSRUSA-N 432.383 4.960 0 40 IJAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)Nc1ccc(F)cc1F 16525654 XYIQNNFLPGAIBR-UHFFFAOYSA-N 430.457 4.926 0 40 IJAB Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1 17012292 GCYYEPMTBBFSCE-UHFFFAOYSA-N 429.568 4.789 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc(Br)cc2)cc1 17103047 HZVWNUROFCRPFN-UHFFFAOYSA-N 439.309 4.868 0 40 IJAB CC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2ccccc2OCc2cccc(F)c2)CC1 19020607 NBKPBIOOYBKYAD-HHHXNRCGSA-N 447.554 4.889 0 40 IJAB C[C@H](CC(=O)N1CCC[C@@H](c2nc(Nc3ccccc3)n3ccsc23)C1)n1cccn1 19455180 UBATVIMKZYNDPI-QZTJIDSGSA-N 434.569 4.693 0 40 IJAB CCCN1CCN(C(=O)c2ccc(C)s2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19502805 VHNBRHZFOZCUAH-QHCPKHFHSA-N 447.604 4.672 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCCN2CCc1ccccn1 19706197 TXPDAJFHMDLSSU-XMMPIXPASA-N 447.627 4.809 0 40 IJAB O=C1CCC[C@@H]2[C@@H](CCN2C(=O)c2cccc(N3CCCCC3)c2)N1Cc1ccc(F)cc1 19713105 UVIKYHMFPPYRLC-JWQCQUIFSA-N 449.570 4.612 0 40 IJAB O=C([C@H]1CC12CCC2)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1 19745053 YHUJKXLKSSJZLU-LJQANCHMSA-N 433.531 4.605 0 40 IJAB COc1cccc(CNC(=O)c2cnc([C@@H]3CCCCN3Cc3ccc(F)cc3)nc2C)c1 19764583 NWFWDXKSHXWSKB-DEOSSOPVSA-N 448.542 4.590 0 40 IJAB FC(F)(F)c1cnc(NC[C@H]2CC(c3ccnc(-c4ccccc4)n3)=NO2)c(Cl)c1 20404916 SKLRZRVWUGQVHE-CQSZACIVSA-N 433.821 4.816 0 40 IJAB COc1ccc(NC(=O)NCCC(=O)N(Cc2cccs2)Cc2cccs2)cc1 24468607 XWUPIRCGYMGMIQ-UHFFFAOYSA-N 429.567 4.559 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Cl)c2)N2C(=O)[C@H](C)SC2=N1 26842245 FKGVBQCYDBLWNN-IFXJQAMLSA-N 426.925 4.732 0 40 IJAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1c2ccccc2CCc2ccccc21 31680610 SXCMKJRYYKYNLZ-UHFFFAOYSA-N 440.524 4.812 0 40 IJAB CCc1cccc(C)c1Nc1nnc(SCC(=O)N[C@H]2CCOc3ccccc32)s1 32824181 MWDYVCNUUSNFTA-KRWDZBQOSA-N 440.594 4.885 0 40 IJAB CCc1sc2nc(S[C@H](C)c3nc(C)no3)n(-c3cccc(OC)c3)c(=O)c2c1C 32906005 XQLQIOWPLWUCJU-GFCCVEGCSA-N 442.566 4.871 0 40 IJAB Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cn3)no2)cc1 32906009 MJACIYFSPUIDRH-UHFFFAOYSA-N 441.516 4.740 0 40 IJAB O=C(CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1)Nc1ccc(F)cc1 33265130 FFXPKWBEOBKASS-UHFFFAOYSA-N 446.507 4.995 0 40 IJAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Br)cn3)o2)cc1C 33666876 KWFLYIFCWSZUAZ-UHFFFAOYSA-N 430.327 4.848 0 40 IJAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cnc2sc3c(n2c1=O)CCCC3 35373147 NRAJVQJSRGUHSP-UHFFFAOYSA-N 427.835 4.559 0 40 IJAB COc1cc(-c2nc3cc(C)ccn3c2Nc2ccc3c(c2)OCCO3)cc(OC)c1O 35606454 GULNQLOHHWZOPX-UHFFFAOYSA-N 433.464 4.547 0 40 IJAB CCc1nc2ccccc2n1CC(=O)Nc1ccc(Br)cc1Br 36783898 BHWFFSVDRBHZEW-UHFFFAOYSA-N 437.135 4.762 0 40 IJAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCC[C@@H](C(=O)Nc4ccccc4)C3)c12 40024968 FTGSPGAJPFBCEU-LJQANCHMSA-N 440.503 4.689 0 40 IJAB Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1 57489384 VVQVERNZUWODEV-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 59435642 DIEWZBBQZJIKHF-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCCCCOc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 59498121 IAEZDXIDUMDFPS-GOSISDBHSA-N 443.927 4.688 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2n2c(C(C)C)nnc12 64949226 AJOMJQZBPPVOAF-UHFFFAOYSA-N 441.944 4.794 0 40 IJAB Cc1nc(NCCc2ccccc2)sc1C(=O)NCc1cccc(Br)c1 71326492 JMXOHRJYFMEDFQ-UHFFFAOYSA-N 430.371 4.799 0 40 IJAB O=C([C@H]1CCCN1C(=O)C1CCCCC1)N1CCC(c2nc3ccccc3s2)CC1 72281701 ZZTYSNWUNRBIOW-HXUWFJFHSA-N 425.598 4.574 0 40 IJAB CC1(C)CC(=O)C(C(c2ccc(OC(F)F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 103445143 QKGYBSBFKHTSIK-UHFFFAOYSA-N 434.479 4.520 0 40 IJAB C[C@H]1C(=O)Nc2cc(C(=O)N[C@H](CC(F)(F)F)c3ccc(Cl)cc3)ccc2N1C 108460789 CWYQBCAAWVCLKE-MEDUHNTESA-N 425.838 4.540 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H]1CCCc2ccccc21 219477822 URPOCJSNHXZJIW-HSZRJFAPSA-N 446.572 4.619 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cc(C)ccc1C 222483215 GGIIEUIZDDQOBT-RUZDIDTESA-N 448.994 4.885 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C 222669056 GSVVSMMDDRWMSG-GOSISDBHSA-N 437.005 4.689 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 222821807 KPNUTVNJPPBFGM-GOSISDBHSA-N 430.976 4.668 0 40 IJAB Cc1cccc(C(=O)N2CCCc3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc32)c1 223084751 ACXMGZZENSPEMT-UHFFFAOYSA-N 439.559 4.550 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 223723180 IELFPLXSMKCNRS-IBGZPJMESA-N 434.577 4.662 0 40 IJAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223869153 CKJXTKHSYGGLNO-BJKOFHAPSA-N 442.544 4.764 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 224109396 RFEQCYPDMHMEMN-LJQANCHMSA-N 442.600 4.578 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 224363997 CEKDTJCTKBJYHZ-OAQYLSRUSA-N 446.950 4.724 0 40 IJAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)n1C 224490156 QPTWXGGPJZZBGH-RTBURBONSA-N 427.371 4.668 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224543786 AEUKPFAUONACGA-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224997121 CMPUWHKHOCCBEC-NRFANRHFSA-N 436.596 4.537 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 225195019 APHLVXQNOISDLA-NRFANRHFSA-N 433.017 4.907 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1 225350274 QMQBZZFXJXIUOB-PMACEKPBSA-N 442.625 4.818 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225517816 MNYDBSCUPJVUBP-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@@H]4[C@H]5CCCC[C@H]54)C3)cc2N1 248194022 NNJDOJYTQQESEV-UDSNREGJSA-N 438.538 4.969 0 40 IJAB COc1cc2c(cc1OC)[C@@H](C)N([C@H]1CCCN(CC3=Cc4ccccc4OC3)C1)CC2 253589097 NBVUPDJCXYKTGR-XXBNENTESA-N 434.580 4.563 0 40 IJAB Cc1ccc(CN(CC(=O)O)C(=O)CCn2c(C3CCCCC3)nc3ccccc32)cc1 257223852 DZEZPQJMGHPZQI-UHFFFAOYSA-N 433.552 4.896 0 40 IJAB COc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC(C)C)cc1CN(C)C 257248002 JBPWVZJQOHZEFM-GYBRQHESSA-N 442.644 4.802 0 40 IJAB COc1ccc2[nH]cc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccc(F)cc5)o4)C3)c2c1 257256155 KKHBJURMTWXDAM-QGZVFWFLSA-N 433.483 4.914 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2cccc(C)c2)CC1 257283887 PAIDKNUBRZZGHA-UHFFFAOYSA-N 446.616 4.864 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)c1C 408594043 DPNGPGXNBWJLRI-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB COc1cccc(C2=N/C(=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)C(=O)O2)c1 409011482 HVNJWRHLKVVREA-UDWIEESQSA-N 435.382 4.537 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1cccc(C)c1 409020502 PYOKQBLYVGTTHF-LPYMAVHISA-N 446.478 4.815 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 409268513 UWOGDHNSQNNFRV-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Cl)c1 409327320 SFAZXQCILKBRNE-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 409359543 KBRXBCJJKKZBEC-UHFFFAOYSA-N 433.002 4.941 0 40 IJAB CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409392607 RZCGOKBVUQVJOQ-HNNXBMFYSA-N 441.380 4.595 0 40 IJAB O=C(NC[C@H]1CCOc2ccccc21)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 518723695 LRTDSOLTPVPLOO-XXBNENTESA-N 444.510 4.782 0 40 IJAB CC(C)(C)OC1CCN(C(=O)c2cccc(C(=O)N3CCC(OC(C)(C)C)CC3)c2)CC1 537168481 VROWSSVAEFYUDH-UHFFFAOYSA-N 444.616 4.526 0 40 IJAB O=C(Nc1ccccc1F)Nc1cccc2c1CCN(C(=O)c1cc(F)cc3nc[nH]c13)C2 600460885 IAWNROKIHGJDPJ-UHFFFAOYSA-N 447.445 4.684 0 40 IJAB O=C(CN1CCO[C@@H](c2ccccc2Cl)C1)N1Cc2ccccc2[C@@H](c2ccccc2)C1 1615056095 UUGSIZSRCOYXII-AOYPEHQESA-N 446.978 4.888 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccco1 915514 GWFIANJNUZRELX-QGZVFWFLSA-N 433.533 4.774 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccccc2)cc1 976964 SWAPLQHLAAJZFZ-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccs1 1044714 ZHSGAWKOVBYIOD-UHFFFAOYSA-N 426.441 4.820 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)NC2CCCCC2)c1C 1439761 NGQCZTJFKBODCM-UHFFFAOYSA-N 444.553 4.557 0 40 IJAB Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1C 1448854 GWRKDIQQZWKEPJ-NRFANRHFSA-N 427.545 4.686 0 40 IJAB CCCc1nc2sc3c(N4CCN(CC)CC4)nc(SC)nc3c2c2c1CCC2 2198763 MNKHAQISLRXBCB-UHFFFAOYSA-N 427.643 4.545 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccc(C)c(C)c3)cn(Cc3ccccc3)c2cc1OC 2690528 RZBKJQVEZKZUQT-UHFFFAOYSA-N 427.500 4.915 0 40 IJAB CCN(C(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)c1ccc(C)c(C)c1 3015515 YYVOFOTXOQLFSP-UHFFFAOYSA-N 445.563 4.506 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1 3295558 SKRHVUNULKPFSM-UHFFFAOYSA-N 431.564 4.571 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)c1ccc2c(c1)OCO2 3495605 ZQFSESPAZKZPFL-UHFFFAOYSA-N 433.464 4.777 0 40 IJAB O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2 4237394 JHIQHLPXOSDLBE-DOTOQJQBSA-N 437.902 4.959 0 40 IJAB biogenic,in-vitro CCS(=O)(=O)c1c(Nc2ccc(F)c(Cl)c2)sc(C(=O)c2ccccc2)c1N 8611386 ZJYNOZFPSRHBKF-UHFFFAOYSA-N 438.933 4.891 0 40 IJAB O=C([C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCCC1 8766689 ZFQWSGIZCOQMGF-GOSISDBHSA-N 435.955 4.687 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4cc(F)ccc4c3Cl)sc2c1 9253874 MATPQSOMUHOLAJ-UHFFFAOYSA-N 440.930 4.959 0 40 IJAB Cc1cc(S(=O)(=O)N[C@H](C)c2nc3ccccc3n2C(F)F)ccc1Br 9336015 BZJAAOXNDWEWMH-LLVKDONJSA-N 444.301 4.542 0 40 IJAB Cc1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1-c1ccccc1 9507339 MAWPRXFMBVMMLC-UHFFFAOYSA-N 446.580 4.790 0 40 IJAB COc1cc(-c2c(NC(=O)c3ccccc3)oc3ccccc3c2=O)cc(OC)c1OC 9510696 QBEHQMXACRRRSJ-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCCc1ccccc1 9667323 KNRVACOFAWUZLC-AFMDSPMNSA-N 437.543 4.769 0 40 IJAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9794535 YJNWXSHSKCFDSX-UHFFFAOYSA-N 442.821 4.591 0 40 IJAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)cc1 9908869 FWHSBWYQKVGUNF-UHFFFAOYSA-N 443.532 4.725 0 40 IJAB CC(C)n1ncc2c(C(=O)NCc3ccccc3CN(C)C)cc(-c3ccccc3)nc21 9917292 AFOQKYGWMAYQAK-UHFFFAOYSA-N 427.552 4.671 0 40 IJAB CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 10003510 WRAAEGZDOUXXMR-UHFFFAOYSA-N 445.500 4.913 0 40 IJAB COc1ccc(OC)c(-c2ccc(SCC(=O)Nc3nc4ccccc4s3)nn2)c1 10220838 DBIDYKGXAWIJLF-UHFFFAOYSA-N 438.534 4.501 0 40 IJAB O=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c(n1C[C@@H]1CCCO1)CCCC2 10255585 YHJCZPMXJHANOU-AWEZNQCLSA-N 425.381 4.900 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC[C@H](c3nc4ccccn4c3NC(C)(C)C)C2)s1 12088159 UVKCBVXJDCEAQE-KRWDZBQOSA-N 425.602 4.567 0 40 IJAB Cc1ccc(-c2nnc(Sc3c(O)cc(N4CCOCC4)c4ccccc34)n2C)cc1 12462083 YFOBFNITNSPAPC-UHFFFAOYSA-N 432.549 4.637 0 40 IJAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 12653246 OTAOUUCOAMABDT-HXUWFJFHSA-N 435.476 4.765 0 40 IJAB biogenic O=C(Nc1ncc(Cc2ccc(F)cc2)s1)[C@H]1CCCCN1C(=O)c1cccs1 12822649 ZBTAWJPNQORTNK-QGZVFWFLSA-N 429.542 4.568 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870751 MMLWAWUOKODOCO-OAQYLSRUSA-N 448.548 4.977 0 40 IJAB Cc1c(CCC(=O)NC[C@@H]2CCCO2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12887549 FHXVQQUNNVGCTH-SFHVURJKSA-N 431.488 4.742 0 40 IJAB biogenic CN(C(=O)CSc1nncn1CCc1cccs1)C(c1ccccc1)c1ccccc1 12977540 MTMLOFJIRFUTAS-UHFFFAOYSA-N 448.617 4.922 0 40 IJAB CC(=O)N(c1nc(CSc2nnnn2C2CCCC2)cs1)c1cccc(C)c1C 13113536 IKRMOYSEUWXNNA-UHFFFAOYSA-N 428.587 4.838 0 40 IJAB CN1/C(=C\C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C(C)(C)c2ccccc21 13190535 FYOOVZFSTUMWGE-IWIPYMOSSA-N 443.524 4.558 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1 14890741 HASBLBCKFNLXCR-UHFFFAOYSA-N 445.350 4.633 0 40 IJAB CS(=O)(=O)Cc1ccc(C(=O)Oc2ccc(-c3ccc(Br)cc3)cc2)cc1 15594630 XZRXLHBUKHBMFA-UHFFFAOYSA-N 445.334 4.880 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2c[nH]c3ccccc23)C1 19529128 PSPNPEGAJKLLJY-MUUNZHRXSA-N 438.575 4.801 0 40 IJAB CC(=O)N1CCO[C@@H](c2c(C(=O)N3CCC4(CCCCC4)C3)sc3ccccc23)C1 19696731 DKNGQENCAGJWHM-LJQANCHMSA-N 426.582 4.618 0 40 IJAB CCN(Cc1nc2ccccc2n1CC)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1 19712698 GRRFJSGMZMFORO-RDGATRHJSA-N 448.611 4.937 0 40 IJAB CN(C)C1(CN/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)c3ccccc32)CCCCC1 19820063 LCGJCFFDUCIKGC-CJLVFECKSA-N 437.971 4.722 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3cccs3)cs2)o1 19849414 PXYYRVZDEIRRDA-UHFFFAOYSA-N 430.536 4.661 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 20042318 XKZMOYAQGVCCLM-GOSISDBHSA-N 438.549 4.686 0 40 IJAB C[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c23)C1 21882437 ATKFIKLYEGLOBZ-QGZVFWFLSA-N 449.620 4.523 0 40 IJAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1 23157273 XFNUNEWCEAKEMS-JOCHJYFZSA-N 448.592 4.858 0 40 IJAB COc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccn2)cc1OC 27581164 KCAFDHYAWMKIJJ-UHFFFAOYSA-N 440.927 4.981 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)sc(C(C)=O)c1C 27663790 GRLRDFPTDWMKMG-UHFFFAOYSA-N 426.494 4.960 0 40 IJAB CC(=O)c1cccc(NC(=O)Nc2nn(Cc3cccc(C)c3)cc2Br)c1 27917428 CJDQLMCQJCSEBG-UHFFFAOYSA-N 427.302 4.849 0 40 IJAB O=C(Nc1ncc(Cl)cc1Cl)c1ccn(COc2cccc(C(F)(F)F)c2)n1 27973131 CDHVGYWJUPHQGU-UHFFFAOYSA-N 431.201 4.893 0 40 IJAB CCOC(=O)c1c(NC(=O)c2c[nH]c3c(Cl)cccc3c2=O)sc2c1CCCC2 28580176 YZMPYKUZINMPJO-UHFFFAOYSA-N 430.913 4.551 0 40 IJAB CCOP(=O)(OCC)[C@@H](NC(=O)c1ccccc1)c1nnc(Nc2ccccc2)s1 32624712 NYOYVDANIBJAAE-GOSISDBHSA-N 446.469 4.976 0 40 IJAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cccc(OCc2cccs2)c1 32914458 LZGAWTDIXXMHKT-MRXNPFEDSA-N 429.563 4.564 0 40 IJAB Cn1nc(C(C)(C)C)c2c1-c1ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc1C2=O 33808225 QCLYXGDQCHMFPG-UHFFFAOYSA-N 445.544 4.883 0 40 IJAB CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S 35039911 CQLRITTZAHTJLA-HAKPAVFJSA-N 446.506 4.555 0 40 IJAB CCn1ncc(CN(CCc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)c1C 36615258 ADJPEEKTXBBHPO-UHFFFAOYSA-N 433.577 4.798 0 40 IJAB COC(=O)c1cn(C)c(-c2ccc(NC(=O)c3cccc4ccccc34)cc2)c1C(=O)OC 40105197 DPJQDQIQFRWNDH-UHFFFAOYSA-N 442.471 4.671 0 40 IJAB Cc1cc(C)cc(-c2nn(CN3CCC(C(=O)Nc4ncccc4C)CC3)c(=S)o2)c1 40149192 KSVKJMAXNISAFS-UHFFFAOYSA-N 437.569 4.501 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1 44880007 FGQIGEQKVCVVND-INIZCTEOSA-N 444.940 4.855 0 40 IJAB C[C@@H](COc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)cnc1Cl 60358846 XDVBCBHSYVDTGQ-VIFPVBQESA-N 437.643 4.714 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(C(=O)c2cccs2)CC1 72393988 GDILVYBQXYRGRA-UHFFFAOYSA-N 442.512 4.570 0 40 IJAB CCOC(=O)[C@@H]1CCN(C(=O)COc2ccc(C3SCCS3)cc2)c2ccccc21 97103622 FDPXVYCHUFJHOH-LJQANCHMSA-N 443.590 4.628 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1CNc1ccc3nc(S[C@H]4C=CCCC4)sc3c1)[C@H]1C=C[C@H]2C1 104050885 DGCIPSVSCYOVKL-OLOWNEEMSA-N 437.590 4.674 0 40 IJAB Cc1ccccc1[C@@H]1CCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)CCS1 219295270 JRPCWUMNVJPLQU-NRFANRHFSA-N 444.000 4.597 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 222836331 IJWYRMBTEGJVFU-DEOSSOPVSA-N 448.563 4.559 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1C 223326277 COHBQOCQGQWYLF-LJQANCHMSA-N 437.367 4.542 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C 223407356 FUZJKQPSBJYYIO-VWLOTQADSA-N 448.994 4.967 0 40 IJAB Cc1ccccc1CN(C(=O)COc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1 223788979 FLLVQVUCFNPMGN-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1C 223875783 VMACXGSPMVGKJL-INIZCTEOSA-N 437.367 4.542 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)c1 224575990 RVKYQDDLXWOKTO-UHFFFAOYSA-N 446.528 4.967 0 40 IJAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224612910 WVSVHJSYCACESN-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1 224910772 OHLRZOIARUIAGO-INIZCTEOSA-N 437.367 4.624 0 40 IJAB O=C(Nc1ccc(OCCN2CCOCC2)cc1)C1(c2ccccc2Cl)CCCCC1 225553626 IUXNZJFKECDVQR-UHFFFAOYSA-N 442.987 4.892 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225556384 XHKOQTWRJJZXNT-GCJKJVERSA-N 430.976 4.749 0 40 IJAB COc1cc(N2Cc3ccccc3C2=O)ccc1NC(=O)c1cccc(Br)c1 226288030 PTQVTGYHWSEAKZ-UHFFFAOYSA-N 437.293 4.870 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2c2ncc(C(=O)O)c(CCCc3ccccc3)n2)c1 257312524 UOIWNLPDDDRJKD-QHCPKHFHSA-N 447.535 4.709 0 40 IJAB O=C(CCCC(=O)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1)Nc1ccccn1 257342390 ZOJIIUXEOMYMSL-HXUWFJFHSA-N 449.942 4.665 0 40 IJAB COc1ccc(Nc2cccc3nc([C@H]4CN(C(=O)c5ccc(C)s5)CCO4)cn23)cc1 306143374 YANVRYMNAGHPJO-HXUWFJFHSA-N 448.548 4.670 0 40 IJAB CCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1NC(=O)c1ccccc1F 408558401 RJJCDNBKBRORKH-UHFFFAOYSA-N 446.544 4.646 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 408575700 PMSQTRNSRLTOKA-VWLOTQADSA-N 445.544 4.672 0 40 IJAB Cc1cc(Br)c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)cc1C 409158310 XEMKDYVAFJRSET-UHFFFAOYSA-N 445.386 4.516 0 40 IJAB C[C@H](NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1nc2ccccc2[nH]1 597332512 FUIAEMSCPMLQAS-ZDUSSCGKSA-N 434.887 4.746 0 40 IJAB C[C@@H]1CN(C(=O)CN(C)C(=O)OCc2ccccc2)c2ccccc2N1Cc1ccccc1 1537566499 QPWMJHTZWDAVJK-OAQYLSRUSA-N 443.547 4.697 0 40 IJAB Cc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2I)cc1 641728 AGDBBQCGPOPHKL-UHFFFAOYSA-N 448.256 4.585 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 821306 AEKIBPKBFVALGC-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCC(=O)n1nc(-c2cccc(C)c2)nc1SCC(=O)Nc1cc(Cl)ccc1OC 853624 CEZZGIDMZWXMEA-UHFFFAOYSA-N 444.944 4.697 0 40 IJAB COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(-c2ccccc2)c1C 1254872 GCLPDBUFWDWJSH-UHFFFAOYSA-N 441.505 4.788 0 40 IJAB Cc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(Br)cc4)C3)n2)cc1 1363439 VERVBMZRGNKCOS-KRWDZBQOSA-N 426.314 4.827 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1 1954157 XJNSCXCLHCRWSR-UHFFFAOYSA-N 437.927 4.811 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccccn2)cc1 2217722 ITIZMAAZFOSNIK-UHFFFAOYSA-N 429.549 4.985 0 40 IJAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc2c(c1)OCCO2 2619186 XQTZIIPOMXPIMI-HXUWFJFHSA-N 436.895 4.611 0 40 IJAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1 2722244 PTMRRMKJGMPFPH-UHFFFAOYSA-N 436.508 4.550 0 40 IJAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccc(F)c(Cl)c1 3399327 DZOGDBHIHQOPAF-UHFFFAOYSA-N 441.713 4.758 0 40 IJAB Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)s2)cc1C 3445136 HHXRGPQUQUZLJN-CQSZACIVSA-N 442.566 4.789 0 40 IJAB O=C(/C=C/c1ccccc1)OC[C@H]1[C@H](COC(=O)/C=C/c2ccccc2)C1(Cl)Cl 6142450 OPEOMUGBUBKGGU-SPHKIOCNSA-N 431.315 4.920 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)c1 6905943 FNBWFOHAQWEYMB-UHFFFAOYSA-N 439.415 4.503 0 40 IJAB CCCCN1C(=O)CC[C@@H](C(=O)NCc2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 7652423 JHYNEZUAKJNQGI-FYYLOGMGSA-N 428.960 4.745 0 40 IJAB CC(C)n1ncc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccc3)nc21 8340722 ZKARBMIMQSHJIN-UHFFFAOYSA-N 425.536 4.642 0 40 IJAB CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cccc(OC)c2o1 8884964 KINPVPDHPBZYIY-CYBMUJFWSA-N 447.520 4.810 0 40 IJAB Cn1c(CCNC(=O)C2CCCCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 8971299 UGGAHOJMOCSMJF-UHFFFAOYSA-N 438.959 4.718 0 40 IJAB COc1ccc(-c2nc3c4ccccc4nc(SCC(=O)c4ccccc4)n3n2)cc1 8990819 MSDMQPAXRFUAKR-UHFFFAOYSA-N 426.501 4.928 0 40 IJAB Cc1ccccc1-n1cnnc1SCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9139982 KYWBHOQDWKBKLU-QFIPXVFZSA-N 442.544 4.835 0 40 IJAB Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 9187769 SOCZILXFTHVQFG-UHFFFAOYSA-N 449.551 4.789 0 40 IJAB COc1ccc(-c2c(C)nn3c(C)c(C(=O)Nc4cccc(C(F)(F)F)c4)nnc23)cc1 9420423 WETWEKFKYIOOJS-UHFFFAOYSA-N 441.413 4.688 0 40 IJAB CC(C)c1ccc(NC(=O)Cn2c(CCNC(=O)c3ccccc3)nc3ccccc32)cc1 9460903 FHHCZZQQLDNVBL-UHFFFAOYSA-N 440.547 4.771 0 40 IJAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 9933939 DSTMOICQSLDILI-JOCHJYFZSA-N 435.524 4.502 0 40 IJAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccc(Cl)cc1 12562955 KONOZDHGYDRHAK-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)N1CCC[C@H]1c1nc2ccccc2[nH]1 12577204 QQJHPUJDEMYBQR-INIZCTEOSA-N 434.721 4.721 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3sc(-c4cccc(Cl)c4)nc3C)CC2)cc1 12588263 YIFWFHKFDCVHMU-UHFFFAOYSA-N 439.968 4.937 0 40 IJAB O=C(CNc1ccc(F)c(Cl)c1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 12636595 LWLXJIIYBUOQDU-UHFFFAOYSA-N 441.846 4.511 0 40 IJAB C[C@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccc2c(c1)OCCO2 12681736 ZKZKPKZBGKHBIB-KRWDZBQOSA-N 445.544 4.922 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccccc1F 12843644 PAUIZHDNBQAZDU-UHFFFAOYSA-N 437.902 4.694 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870745 MMLWAWUOKODOCO-NRFANRHFSA-N 448.548 4.977 0 40 IJAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12891554 MBNDKKCSTYRLBC-QFIPXVFZSA-N 448.567 4.697 0 40 IJAB C[C@H](c1nc2ccccc2s1)N(C)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 12936622 BRPJJYSWNKTDKL-CPJLOUKISA-N 444.560 4.867 0 40 IJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c(C)c1 12985579 SHXGFIDGRAEXHC-QGZVFWFLSA-N 444.578 4.596 0 40 IJAB CCc1ccc(C(=O)[C@@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 13110156 PFOGQRQFFQXFHA-OAHLLOKOSA-N 434.458 4.694 0 40 IJAB Cc1ccccc1OCc1nnc(SCc2nnsc2Cl)n1-c1ccccc1 13128156 CHSUEBUTDZILDH-UHFFFAOYSA-N 429.958 4.952 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c(C)c1 14001791 UYAMFOLHDZDMSI-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB CN(Cc1cccc(Cl)c1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 14071090 XNNIICUVPWUIFR-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 14153292 VJSQMAKFNJXGIY-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)Cn3cnc4ccccc4c3=O)nc12 14711319 HYYMQPWWJPRPRU-UHFFFAOYSA-N 440.528 4.548 0 40 IJAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1 15135209 UDWYRODJUKTMTC-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)NC1CCCCC1 15673485 IJTCKXPECIAXAA-OALUTQOASA-N 427.614 4.574 0 40 IJAB biogenic,in-vitro Cc1ccc(NC(=O)C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)cc1Cl 17120530 AGNFLCSODHKTIY-UHFFFAOYSA-N 431.920 4.517 0 40 IJAB CCS(=O)(=O)N1CCCc2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc21 17316218 LRSQABAOAZMBAU-UHFFFAOYSA-N 434.561 4.637 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)n1 19239806 IURWBXAKUKMNTA-NRFANRHFSA-N 442.972 4.725 0 40 IJAB CNc1cc([C@@H]2CCCN(C(=O)c3cc4cc(Cl)ccc4o3)C2)nc(-c2cccnc2)n1 19592181 HLDHYWLGZDUUGG-MRXNPFEDSA-N 447.926 5.000 0 40 IJAB CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 19637532 YCHFGEUVOREFBG-UHFFFAOYSA-N 442.968 4.732 0 40 IJAB Cc1nc(CC(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cs1 19687448 XGDCEUVRNJQVJA-LJQANCHMSA-N 441.988 4.534 0 40 IJAB Cc1nc(C)c(C(=O)N2CCCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)o1 19706269 CPVFMMUVJMDECW-QFIPXVFZSA-N 445.567 4.710 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@@H](c3ncccc3C(=O)NCc3ccccc3)C2)cc1C 19709307 ASJSXXGFUWXBLV-XMMPIXPASA-N 441.575 4.577 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(C)c1 19820170 SHJHHEKGRABQHS-RPWUZVMVSA-N 439.515 4.660 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(F)cc2)cc1 20239425 DBEGNWSMQLYBMQ-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCc3cccc(NC(=O)C4CC4)c3)c12 22839271 ZIIGMHIDVVIWOK-UHFFFAOYSA-N 444.466 4.616 0 40 IJAB CN1C(=O)c2ccc(NC(=O)N[C@H](c3ccccc3)c3cc4ccccc4o3)cc2C1=O 24831349 XUPPXCAEDGHKLZ-JOCHJYFZSA-N 425.444 4.570 0 40 IJAB COCCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nc2ccccc21 26435080 JQCGZWLZFCKYSA-HNNXBMFYSA-N 440.594 4.604 0 40 IJAB COc1ccc(-c2nc(CCNC(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)cs2)cc1 27993663 VROSULAGXUFSIO-HNNXBMFYSA-N 430.957 4.907 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1 30939529 WXYQLGZNZVFZNP-UHFFFAOYSA-N 448.394 4.984 0 40 IJAB O=S(=O)(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1ccc2ccccc2c1 32610243 DWKJLRQVGZMFKJ-UHFFFAOYSA-N 431.876 4.666 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1 32856059 BYXKITWANAAUEA-UHFFFAOYSA-N 435.973 4.999 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C2=O)o1 34859511 ARKXUOUBQFOKQF-VCHYOVAHSA-N 427.409 4.702 0 40 IJAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc2cccc(OC)c2o1 35103523 SNVSNROJEHXTKS-UHFFFAOYSA-N 440.500 4.898 0 40 IJAB Cc1ncc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1-c1nc(-c2ccccc2)cs1 35682904 IEBFXPVPEDBNNK-CSKARUKUSA-N 430.489 4.685 0 40 IJAB COc1cccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc3ccccc3c2)c1 39425255 PBBBLYNOYWNNOU-UHFFFAOYSA-N 436.467 4.749 0 40 IJAB Cc1nc2nc3ccn(Cc4ccccc4Cl)c(=O)c3c(-c3cccc(Cl)c3)n2n1 40398366 NTENNRIZXMAQAQ-UHFFFAOYSA-N 436.302 4.770 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1 44790258 WGGIWRGLMHWWMY-OAQYLSRUSA-N 444.597 4.582 0 40 IJAB CCOc1ccc([C@H](C)NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1OCC 44886584 PIVAVGQIEXIULP-JKSUJKDBSA-N 433.570 4.859 0 40 IJAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 57315288 VKAQIYKOZACMEO-RUZDIDTESA-N 433.596 4.789 0 40 IJAB COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)c1cc(C)nc2c1c(C)nn2C 58106291 VEMOKVMCGJCIBO-LJQANCHMSA-N 442.563 4.867 0 40 IJAB COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)Cc1coc2c(C)c(C)ccc12 58177716 HWAMPPTYEMCFIG-UHFFFAOYSA-N 441.427 4.533 0 40 IJAB Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)Nc1ccccc1SC1CCCC1 58438602 RYHFBPZGWMEBSL-UHFFFAOYSA-N 434.565 4.746 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccc2[N+](=O)[O-])cc1OC 89464774 FVCICMGTAHIBMA-MFKUBSTISA-N 443.463 4.911 0 40 IJAB Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 96183750 ICWSHNFIPXHIIW-RUZDIDTESA-N 438.568 4.538 0 40 IJAB Cc1nc(-c2cnn(C)c2)sc1C(=O)O[C@H](c1ccc(Br)cc1)C1CC1 97212526 SJPPXQAGHJNMOW-INIZCTEOSA-N 432.343 4.923 0 40 IJAB Cc1ccc(Cl)c(O[C@@H](C)C(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c1 108140034 OJRFCEPMWYCCKK-SNRMKQJTSA-N 449.925 4.821 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(Cl)cc1 138823436 VMEVILMFNVGKBT-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc21 223116328 MCJZVLKXKWEIDP-UHFFFAOYSA-N 440.352 4.973 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223166659 LGRBCJBDAJWCPG-QHCPKHFHSA-N 432.564 4.941 0 40 IJAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1C(C)C 223304207 ACXCIDSFPYOKOG-CQSZACIVSA-N 426.376 4.929 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 223357648 BUCNKCYFXSPOQM-HXUWFJFHSA-N 434.939 4.580 0 40 IJAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223364598 AXIXGISYVJXDQU-SANMLTNESA-N 430.548 4.608 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 223771839 VXUWUWODLQBBHJ-RPWUZVMVSA-N 442.544 4.764 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2C)c1 223952617 XWIGAYNPGAAGNX-FQEVSTJZSA-N 436.577 4.946 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224204588 AEDPOLJWGJBKTN-NRFANRHFSA-N 426.626 4.726 0 40 IJAB C[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 224402548 LDAHBRJFTOWGHK-MRXNPFEDSA-N 428.941 4.674 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccccc1Cl 224969107 UNJQXRSXWVAVBX-HSZRJFAPSA-N 429.004 4.895 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)ccc1Cl 225501731 KJWDRLYGZAEWAI-NRFANRHFSA-N 429.925 4.503 0 40 IJAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225588164 LTOVLGRYMKSISH-GOSISDBHSA-N 443.994 4.649 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225608094 UXXHORONXYZMSQ-JTSKRJEESA-N 430.976 4.613 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 225644262 HDPWMVUTUJEQTP-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1C 225660179 NGIPAFMTEAVFEF-XXBNENTESA-N 442.575 4.852 0 40 IJAB COc1cccc(-c2noc(CNC(=O)c3cccc(OCc4ccccc4Cl)c3)n2)c1 225781155 NOQXOHQQWZEALF-UHFFFAOYSA-N 449.894 4.908 0 40 IJAB C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCCCc2ccccc2)n1 225966651 KDQAMVTUBLHYLD-HNNXBMFYSA-N 437.535 4.793 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3cccc(Cl)c3C)cc2)cc1 225984133 RJBQZOGYAYOVBN-UHFFFAOYSA-N 442.968 4.963 0 40 IJAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CC3CCCC3)C[C@H]21 257310383 UEWADQJYZYJTOZ-CHQQOIJLSA-N 441.568 4.722 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2)o1 408560663 DWYGCGWLPQXQPL-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408596254 QQAZRCJDYFUTRX-UHFFFAOYSA-N 432.549 4.841 0 40 IJAB O=C(O)CC[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 408608016 LTKDPMZWRLEKAR-VWLOTQADSA-N 428.532 4.718 0 40 IJAB CNC(=O)c1cc(Oc2cc(C)ccc2NC(=O)c2cc3cc(Cl)ccc3[nH]2)ccn1 674252537 LHBSFQGNFQOVJH-UHFFFAOYSA-N 434.883 4.929 0 40 IJAB O=C(NC[C@](O)(c1cccc(C(F)(F)F)c1)C(F)(F)F)c1ocnc1-c1ccccc1 1136984550 NXVWCQSCAMOQOP-SFHVURJKSA-N 444.331 4.540 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)cc12 923160 PZFMJLLVUYICOI-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB Cc1ccc(C(=O)N[C@H](OC[C@H]2CCCN3CCCC[C@H]23)C(Cl)(Cl)Cl)cc1 2137239 ZOLFVJQELZIKQS-ZHALLVOQSA-N 433.807 4.702 0 40 IJAB biogenic CSc1nc(SCC(N)=O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 2244919 ILNDYKNHFKYKER-UHFFFAOYSA-N 438.603 4.695 0 40 IJAB O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1 2383499 YOMSYJUNSSUQQB-UHFFFAOYSA-N 446.319 4.658 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)cc2)n1 2649312 BNDOLRCZQZOJQJ-UHFFFAOYSA-N 431.464 4.599 0 40 IJAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc2ccc(=O)oc2c1 3253095 RJHQVNXYNKFAML-UHFFFAOYSA-N 449.484 4.716 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)ccc1Br 3329533 FQAGDXLSUBIURZ-UHFFFAOYSA-N 449.399 4.952 0 40 IJAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)NCc1cccs1 3362794 PRXXNLAEKZEKLS-UHFFFAOYSA-N 428.029 4.954 0 40 IJAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCC(c1ccccc1)c1ccccc1 3431226 PZMDANLBYJLNCM-UHFFFAOYSA-N 448.872 4.859 0 40 IJAB Cc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccccc3)c(=O)c2c1C 3470925 BWFGPNTZGXAEAF-HUUCEWRRSA-N 441.622 4.946 0 40 IJAB Cc1ccc(OCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 4903573 CLWNZAUUNSQBRZ-JOCHJYFZSA-N 425.532 4.940 0 40 IJAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(CN2CCCCC2)cc1 6289396 FGLVTHXAJZNNLU-UHFFFAOYSA-N 433.577 4.961 0 40 IJAB Cc1ccc2c(c1)C1=C([C@@H](c3cccc(Cl)c3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 8664964 LFLPEGFPVWIPBS-DHIUTWEWSA-N 427.895 4.848 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N3CCc4ccccc4C3)n2C(C)C)cc1 8989694 SYTJISHMMPEEMH-QGZVFWFLSA-N 436.581 4.600 0 40 IJAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(c2ccccc2F)C4)cc1OC 8993421 DHFIJUXKQRBIOZ-UHFFFAOYSA-N 433.435 4.973 0 40 IJAB biogenic Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cc2ccccc2)cc1C 9125821 OKMFHHULGXCMMS-UHFFFAOYSA-N 429.549 4.601 0 40 IJAB CCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9125950 QEVBWBLTJGOEQA-IFXJQAMLSA-N 441.622 4.524 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 9174435 RRAWVBHPXSEGBD-UHFFFAOYSA-N 449.488 4.975 0 40 IJAB CCc1nnc2sc(-c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3)nn12 9190253 GLMGGOGPAPSYRV-UHFFFAOYSA-N 435.553 4.865 0 40 IJAB CCOC(=O)c1c(NC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)sc2c1CCC2 9500801 DMUXOGGYYZEYCA-UHFFFAOYSA-N 448.566 4.784 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc2oc(Nc3ccc(C(C)=O)cc3)nc2c1 9635344 UPBQXGKWTJYXEE-UHFFFAOYSA-N 437.477 4.583 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccc(Br)o1)c1ccccc1 9665884 MPKCQNKYIWADCE-IBGZPJMESA-N 444.281 4.896 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)c3ccccc3SC)o2)cc(OCC)c1OCC 9712629 JKDLYNTWJNEDDG-UHFFFAOYSA-N 443.525 4.907 0 40 IJAB Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 10509483 OBJUIPFCMRKNTE-UHFFFAOYSA-N 443.956 4.624 0 40 IJAB COc1ccc2cc(CNC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)ccc2c1 11123787 CTJNPWMXBMVVMH-OAQYLSRUSA-N 436.939 4.670 0 40 IJAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(OC(F)(F)F)cc4)n3)ccc2N1 11451457 GYHLYXDPUWIUPD-UHFFFAOYSA-N 433.411 4.846 0 40 IJAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1cc(-c2ccccc2)on1 11916701 QQKBBGDVEQJDQJ-UHFFFAOYSA-N 433.489 4.667 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 12196752 CZGKORXWHBAQKP-XUZZJYLKSA-N 432.451 4.863 0 40 IJAB COc1ccccc1C(=O)N[C@@H](Cc1ccccc1)c1nn(CC(C)C)c2ncccc12 12236295 BJTKCRQUYNDCEV-QFIPXVFZSA-N 428.536 4.810 0 40 IJAB CCc1nc2ccccc2n1CC(=O)NCc1ccc(OCc2ccccc2)c(OC)c1 12520517 MXZDATSNBQXCGI-UHFFFAOYSA-N 429.520 4.503 0 40 IJAB C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1Cl)c1ccc(-n2cncn2)cc1 12695047 MCSODEXBPXFAIU-KRWDZBQOSA-N 432.911 4.844 0 40 IJAB COC(=O)C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ccc(Br)cc1 12907428 ATIXIJUKWPNPPM-FQEVSTJZSA-N 426.310 4.565 0 40 IJAB Cc1ccc(-c2nn(C[C@H](O)c3cccc(Br)c3)c(=O)c3ccccc23)cc1 13007105 NBBOOIGEYZKYJY-NRFANRHFSA-N 435.321 4.868 0 40 IJAB CCOc1cc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(Cl)c1OC 13041856 UHVCPRHASTXZOH-MDZDMXLPSA-N 428.960 4.726 0 40 IJAB COCCCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccccc1Cl 13113246 WLQUFOUFXOOJPI-UHFFFAOYSA-N 437.009 4.566 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1C 13513089 DOYXTUKIEXLQIL-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1oc2cc(OCCN3C[C@H](C)O[C@H](C)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 13609071 CPEVVISAEVIBNR-IYBDPMFKSA-N 427.928 4.910 0 40 IJAB biogenic Cc1ccc(Cl)cc1N(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1 13668773 JHEZIXUNYAGVEZ-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB COc1ccc(NC(=O)CCN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1 13844925 SUNSRSNGCPYKPP-VWLOTQADSA-N 425.488 4.751 0 40 IJAB CCOc1ccc(-c2nc(NC(=O)CNC(=O)c3ccccc3Cl)sc2C)cc1 14240114 PRFWLOAUMXETEH-UHFFFAOYSA-N 429.929 4.539 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 15393997 ZABPJCGYNDJSKQ-QGZVFWFLSA-N 444.578 4.596 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)c(-n2cnnc2)c1 15867187 SJROVOWEOXPGFB-UHFFFAOYSA-N 443.438 4.541 0 40 IJAB Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)n1 17053132 BKXGLIFUJMBIMD-UHFFFAOYSA-N 437.569 4.546 0 40 IJAB Cn1cccc1-c1cc(C(=O)N2CCC(c3onc4c3C[C@@H](C(C)(C)C)CC4)CC2)[nH]n1 19082453 PGLBVIHCZIZSJF-KRWDZBQOSA-N 435.572 4.574 0 40 IJAB Cc1c(C(=O)Nc2ccccc2)nnc2c(Br)c(-c3ccc(Cl)cc3)nn12 19118274 KVCMKMHRCYYIMO-UHFFFAOYSA-N 442.704 4.768 0 40 IJAB COc1ccccc1NC(=O)c1cc([C@H]2CCCN(Cc3ccc(Cl)cc3)C2)no1 19571295 SFGJUEXXCQPBQG-KRWDZBQOSA-N 425.916 4.969 0 40 IJAB Nc1ncnc2nc([C@H]3CCCN(Cc4ccc5ncccc5c4)C3)cc(C(F)(F)F)c12 19743273 NFYUXVHLWWLHHB-INIZCTEOSA-N 438.457 4.554 0 40 IJAB Cc1ccc(NC(=O)COc2c(Br)cc(C=O)cc2Br)cc1C 20393758 WDNJTCKLNQEVBC-UHFFFAOYSA-N 441.119 4.658 0 40 IJAB C[C@@H]1Oc2ccc(NC(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)cc2NC1=O 21449090 YYFYFSKSLRGVPH-NSHDSACASA-N 446.290 4.939 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(N2CCOCC2)c1 22636651 ITSHDEDAJAXOHZ-UHFFFAOYSA-N 429.929 4.602 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1ccccc1I 24747378 OPKWUORRHZUWKX-UHFFFAOYSA-N 448.285 4.602 0 40 IJAB Cc1nc(CSc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)cs1 27336232 BZOGAQNVCPYWCK-HXUWFJFHSA-N 427.595 4.904 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1 27399997 FMLNLMXCKXJSQI-QFIPXVFZSA-N 447.487 4.725 0 40 IJAB COc1ccc(C(=O)Oc2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3)cc2OC)cc1 28941354 UPMBCXATWPULIT-XSFVSMFZSA-N 442.471 4.777 0 40 IJAB O=C(Nc1nc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cs1)c1ccc(Cl)cc1 32502255 ZALHOUUSSLHCMR-UHFFFAOYSA-N 443.937 4.754 0 40 IJAB CCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)Nc1cccc(C(C)C)c1 32858385 XSKVDAMZITXBKO-UHFFFAOYSA-N 440.613 4.679 0 40 IJAB COc1ccc([C@H](CSc2nnc(-c3ccccn3)n2-c2ccccc2)OC(C)=O)cc1 32934940 KFHFGBAULKPCTJ-QFIPXVFZSA-N 446.532 4.734 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)c1 33026052 BJGPGSDVWOPXFZ-UHFFFAOYSA-N 445.544 4.621 0 40 IJAB CC(C)(C)c1ccc(NC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 33325440 BJGKCFXGIFJNBE-KRWDZBQOSA-N 443.594 4.521 0 40 IJAB COc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(OC)c2)cc1 33783341 HDMJJKGZQQJESC-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB O=C(NC1CCCCC1)[C@@H](/C(Cl)=C/c1ccccc1)N1CCN(c2ccccc2)CC1 34720013 CCYJKVSNKCOMKK-TWBFQXCBSA-N 438.015 4.906 0 40 IJAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(F)cc4Cl)cnc23)cc1 38487072 WNUWZHSDESRBPG-UHFFFAOYSA-N 443.887 4.565 0 40 IJAB Cc1noc(C)c1CSc1ccccc1C(=O)OCCc1c[nH]nc1C(F)(F)F 40157153 UQVCICPCEINPTH-UHFFFAOYSA-N 425.432 4.725 0 40 IJAB O=C1c2ccccc2N[C@@]2(C(=O)Nc3c(C(F)(F)F)cccc32)N1c1ccc(Cl)cn1 48286853 BUVLRRDLUVFANU-HXUWFJFHSA-N 444.800 4.631 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1cccc(Cl)c1 57425419 PXKLXYQTEWLDHC-UHFFFAOYSA-N 441.965 4.891 0 40 IJAB COc1ccc(-c2nc(CN3CCN(c4ccccc4Cl)CC3)cs2)cc1OC 57833170 KQGJGLKGDVQLLH-UHFFFAOYSA-N 429.973 4.803 0 40 IJAB CC(C)c1ccc(NC(=O)CSc2nc3ccc(NS(C)(=O)=O)cc3s2)cc1 59489652 RXLYGQWZYXAOFR-UHFFFAOYSA-N 435.596 4.522 0 40 IJAB Cn1cc(CC(=O)NCC2(c3ccc(Cl)cc3Cl)CCOCC2)c2ccccc21 65522193 NZMIZTAQTYQHSS-UHFFFAOYSA-N 431.363 4.892 0 40 IJAB COc1ccc([C@H]2CCCCCN2C(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1 69927521 WDHNVJQWBTVFFK-HSZRJFAPSA-N 434.536 4.524 0 40 IJAB C[C@@]12Oc3ccccc3[C@@H](NC(=O)N1Cc1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 72333175 GAZWBIDUWRLVTQ-FBLLAGFSSA-N 447.922 4.970 0 40 IJAB COc1cccc(-c2nc3c(s2)CN(C(=O)CCc2ccc4c(c2)C[C@H](C)O4)CC3)c1 72392008 XGROXPFWORPSKU-INIZCTEOSA-N 434.561 4.660 0 40 IJAB O=C(Nn1cnc2ccccc21)c1cccnc1SCc1ccc(Br)cc1 95365004 STZWUCDMLBJLPS-UHFFFAOYSA-N 439.338 4.870 0 40 IJAB CC(C)c1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1 95929342 NEABLBKBGNYBCS-XMMPIXPASA-N 426.520 4.772 0 40 IJAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)Cc3ccc(C)c(O)c3)cc2Cl)n1 95993617 HXKSZBVLWQEIKU-INIZCTEOSA-N 440.931 4.548 0 40 IJAB CC(C)Oc1ccc(NC(=O)[C@@H]2c3c(ncn3C(C)C)CCN2Cc2ccccc2)cc1 96147229 HTWDFFPQXOHMOK-VWLOTQADSA-N 432.568 4.989 0 40 IJAB Cc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 100764609 CRSKXBXBBVTNET-GASCZTMLSA-N 449.931 4.991 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1 137683182 JONQYNZJALYYCO-UHFFFAOYSA-N 434.989 4.683 0 40 IJAB O=C(COc1ccc(Br)cc1Cl)NCCSCc1ccccc1F 218945404 XMCAPEVPOJZEOE-UHFFFAOYSA-N 432.742 4.670 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 219096241 AQOWNIJUACZXMC-AVRDEDQJSA-N 430.614 4.715 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 222492488 JDWJLBFBWOPEFC-XMMPIXPASA-N 432.564 4.859 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222588389 HVDHGKVGFYSWIR-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 223149139 VMKWYFSHPQGBQW-QZTJIDSGSA-N 445.401 4.714 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223258078 SGSKHHLKXLWOHY-BKMJKUGQSA-N 444.575 4.620 0 40 IJAB COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 223348656 JTDNENRODPBLTP-SANMLTNESA-N 444.575 4.780 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cccc(Cl)c1 223370652 JEICYCVNCISLMU-GOSISDBHSA-N 427.759 4.743 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1 224004897 ZLMWMTWCTCJEFV-QGZVFWFLSA-N 449.016 4.774 0 40 IJAB CN(c1ccccc1F)S(=O)(=O)c1cccc(C(=O)NCCC2CCCCCC2)c1 224163070 UBULBUZGUBIZHI-UHFFFAOYSA-N 432.561 4.741 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 224283350 HZRHOJXZTATPDW-JOCHJYFZSA-N 442.987 4.893 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2cccs2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224506279 ZTGIVPMFXNDQJE-UHFFFAOYSA-N 448.997 4.807 0 40 IJAB CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224552672 ZAVRMCSGWITDOW-UHFFFAOYSA-N 442.512 4.767 0 40 IJAB O=c1sc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2n1Cc1ccccc1 225738589 PJPTWHHEWYRIBM-UHFFFAOYSA-N 430.938 4.566 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3F)CCOCC2)ccc1O[C@@H](C)CC 225774826 KTHDLQCLALPPGK-KRWDZBQOSA-N 443.515 4.867 0 40 IJAB CCN(C(=O)C(F)(F)F)c1cc(C)c2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1 226283825 JRMBZKPBFCNQGK-UHFFFAOYSA-N 438.402 4.744 0 40 IJAB CC(C)C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257200368 ACZJKNWNEZFVRR-REWPJTCUSA-N 442.987 4.641 0 40 IJAB Cc1nc2cc([C@@H]3CCCN3CC3CCCCC3)nn2c(C)c1CCC(=O)NCC1CC1 257239317 HOTMWWJVZVQFDF-DEOSSOPVSA-N 437.632 4.522 0 40 IJAB Cc1cnc(-c2nnc([C@H]3CC[C@H](CNC(=O)c4oc5ccccc5c4C)CC3)o2)cn1 257254962 KFMWTAPRISELIT-QAQDUYKDSA-N 431.496 4.593 0 40 IJAB CCOc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2cccc(Cl)c2)O1 257259405 KYFMKXJZHFUYHI-ZDXQCDESSA-N 445.943 4.853 0 40 IJAB O=C(CN1CCC(c2ccc(Cc3ccc(F)cc3)cn2)CC1)N1CCCc2ccccc21 257281811 ORCHSUPGOLRMGO-UHFFFAOYSA-N 443.566 4.970 0 40 IJAB CCn1c(-c2ccc(Cl)cc2)c(C)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 408564063 XJTWMOKEGJROPP-GYHWCHFESA-N 446.956 4.965 0 40 IJAB Cc1ccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2cccc(C)c2C)cc1 408697495 JVPQMFDOIKEJGB-UHFFFAOYSA-N 425.488 4.899 0 40 IJAB Cc1cccc(-c2nc(C(=O)OCC(=O)c3ccccc3)nn2-c2ccc(Cl)cc2)c1 408697933 MWXYDFDITKEBDH-UHFFFAOYSA-N 431.879 4.936 0 40 IJAB COc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccc4nccnc4c3)cc2)cc1 408977983 XLLPQWQGXAMCIG-UHFFFAOYSA-N 444.516 4.691 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409213226 SUJNFELTPTVOBZ-RGVLZGJSSA-N 443.496 4.640 0 40 IJAB CS(=O)(=O)c1cccc([C@@H](NC(=O)c2cccc3[nH]ccc23)c2ccc(Cl)cc2)c1 530859568 AGNAIPAJIXESGC-QFIPXVFZSA-N 438.936 4.744 0 40 IJAB CC(C)c1noc2nc(-c3ccco3)cc(C(=O)NCc3cccc(Cn4ccnc4)c3)c12 589942946 YHLZNWOBHOQBSR-UHFFFAOYSA-N 441.491 4.781 0 40 IJAB COc1ccc(-c2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cc1 643587203 YNAIMEKXLKMPMK-UHFFFAOYSA-N 427.504 4.721 0 40 IJAB c1cncc(COc2ccccc2CN2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)c1 1848352726 GKJFIQNVYQWKGU-DEOSSOPVSA-N 439.559 4.900 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 715392 QJRBXNKXQRPQFY-KRWDZBQOSA-N 428.941 4.533 0 40 IJAB CCOC(=O)C(C)(C)Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1 916370 JCXIZTVSSQPJAX-UHFFFAOYSA-N 445.972 4.993 0 40 IJAB O=C(CCCCCNC(=O)OCc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3 1750180 YASWDMRUNUXOAJ-UHFFFAOYSA-N 449.503 4.674 0 40 IJAB biogenic CCn1nc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)c2ccccc2c1=O 2645707 QMBXVLAWIVLNQI-UHFFFAOYSA-N 449.869 4.692 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3219256 IRMLKVVZDMARTK-UHFFFAOYSA-N 437.923 4.946 0 40 IJAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2 4237125 YRQYWPOOWDSAPI-FUHWJXTLSA-N 425.960 4.630 0 40 IJAB biogenic,in-vitro CC(C)CN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789199 CIFGKXNDGZFFBX-DFBJGRDBSA-N 435.955 4.509 0 40 IJAB biogenic COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ncnc3ccccc23)cc1 8862043 SYIYFNWAXOMAOB-UHFFFAOYSA-N 444.516 4.622 0 40 IJAB O=C(O)c1cc(NCc2cccc(OCc3ccc(F)cc3)c2)ccc1N1CCOCC1 9014822 UBBMQMNQFYNYPO-UHFFFAOYSA-N 436.483 4.552 0 40 IJAB Cc1oc2cc(OCC(=O)N[C@@H](C)CCc3ccco3)ccc2c(=O)c1-c1ccccc1 9048659 XVUGDEGVFKPJJG-KRWDZBQOSA-N 431.488 4.878 0 40 IJAB biogenic CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1c(C)cc(C)cc1C 9250396 LKJBALCBURTJMS-UHFFFAOYSA-N 434.561 4.989 0 40 IJAB COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1OC 9265220 OYLDBZJIYVAVDE-UHFFFAOYSA-N 445.544 4.850 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 9282963 KIWXBJZBJFSSAT-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1ccc(C)n1-c1nc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2s1 9422371 ATEDGKXBEZQJPE-UHFFFAOYSA-N 434.540 4.805 0 40 IJAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9466574 CMUQMWOAXADYCP-AWEZNQCLSA-N 443.941 4.736 0 40 IJAB C[C@H](NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(-n2ccnc2)cc1 9635258 KYVWPPZLSIWVQM-FQEVSTJZSA-N 427.504 4.821 0 40 IJAB O=C(CNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)Nc1ccc(F)cc1 9908041 LHVBRXZNLUSPMY-UHFFFAOYSA-N 429.459 4.549 0 40 IJAB COc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1OC 9969792 WFPSMDANMWCPSY-UHFFFAOYSA-N 438.524 4.880 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1NC(=O)c1ccccc1F 10060015 CKLWWZTZUMMSNE-UHFFFAOYSA-N 428.485 4.586 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ccccc1F 10316984 MTWSFWKMQONLEK-UHFFFAOYSA-N 430.464 4.867 0 40 IJAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCCc2ccccc2F)cc1OC 10429326 PICSJJBTEOSOKJ-UHFFFAOYSA-N 445.494 4.668 0 40 IJAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)CC1=O 11744075 YNHFFACERBRGOK-IEBWSBKVSA-N 433.552 4.627 0 40 IJAB CCOC(=O)c1cc(Cl)c(OCC(=O)c2cc(C)n(CCCOC)c2C)c(Cl)c1 12771441 OLNKUHBRHTVBRR-UHFFFAOYSA-N 442.339 4.887 0 40 IJAB COc1ccc(Nc2nc(CSc3nc(-c4ccc(OC)cc4)n[nH]3)cs2)cc1 13017632 NAZDOPVZSAWYPI-UHFFFAOYSA-N 425.539 4.981 0 40 IJAB CC(C)(C)c1ccc(OCc2ccc(C(=O)Oc3cccc(-n4cnnn4)c3)cc2)cc1 13042155 JKNOFPCVOUKKGZ-UHFFFAOYSA-N 428.492 4.758 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccccc3)[C@@H]2c2ccccc2OC)cc1 13119968 ANNBJBDAUUOBHP-DHLKQENFSA-N 430.504 4.827 0 40 IJAB COc1ccc(C(=O)c2oc3cc(NC(=O)CCc4cc(OC)no4)ccc3c2C)cc1 13723395 IKROKNVJNCWGFY-UHFFFAOYSA-N 434.448 4.549 0 40 IJAB biogenic CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2=O)cc1 13944230 MUOHWQDNTIDNOO-HNNXBMFYSA-N 426.929 4.527 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1 14085141 CZUHRRTXSFWJBJ-IBGZPJMESA-N 447.608 4.876 0 40 IJAB CCc1ccc(-c2cc3c(SCC(=O)Nc4cc(OC)ccc4OC)nccn3n2)cc1 16841636 YSRJAFKWXNRNMB-UHFFFAOYSA-N 448.548 4.707 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N(CCc1c[nH]c2ccc(F)cc12)Cc1ccco1 16957281 QBFKEWBOSRRJTC-UHFFFAOYSA-N 432.904 4.987 0 40 IJAB CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)s1 17094938 ITZYXHBHKCGWKW-WXRFYESLSA-N 426.538 4.809 0 40 IJAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)cc4)cc3n2)cc1 17096550 WELXHDSIDWZVMD-UHFFFAOYSA-N 429.524 4.836 0 40 IJAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 17097490 YSTBJMBEMIMPJK-CVEARBPZSA-N 431.485 4.725 0 40 IJAB COc1ccc(Cn2nccc2NC(=O)COc2ccccc2-c2ccccc2)c(OC)c1 18234869 NEGFUCOODFYMBH-UHFFFAOYSA-N 443.503 4.633 0 40 IJAB CCc1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449468 ADLCQXMMGVOONL-MRXNPFEDSA-N 438.524 4.780 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccccc2Cl)n2c1nc1ccccc12 20675201 VVCSIUAZMRAJHN-UXHICEINSA-N 425.916 4.605 0 40 IJAB Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)CCc3ccccc3)nc12 20801096 ILRIWPOKQMGZRV-UHFFFAOYSA-N 444.000 4.556 0 40 IJAB COc1ccc(-c2noc(CN(CC(C)C)S(=O)(=O)c3ccc(C(C)C)cc3)n2)cc1 22257034 YKHSDZZFXWMHAN-UHFFFAOYSA-N 443.569 4.716 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)n1 22357410 ZVGXEOQOPSSKKJ-NWDGAFQWSA-N 434.924 4.631 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 22913839 AQYOMQHTYWMKCJ-UHFFFAOYSA-N 428.532 4.982 0 40 IJAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)N(Cc1ccco1)CC(F)(F)F 23262602 KDSBVVXODJSTTO-UHFFFAOYSA-N 445.513 4.939 0 40 IJAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1 27344537 GFGFPPWKHHDIMN-GOSISDBHSA-N 431.319 4.667 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cc3ccccc3oc2=O)c2c[nH]c3ccccc23)cc1 27746296 BBEIZUQHNGWGRR-JOCHJYFZSA-N 438.483 4.845 0 40 IJAB COc1ccc(OC)c(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)c1 27970597 ADMPPBQSEUEKQL-UHFFFAOYSA-N 444.329 4.580 0 40 IJAB COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1-c1noc(C2CCCCC2)n1 33013480 FIKDFADUCWKSQP-UHFFFAOYSA-N 441.553 4.614 0 40 IJAB CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2/SC(=N)NC2=O)cc1OC 33417785 GQLAIWGBYIDKMN-HFITWMCCSA-N 426.538 4.805 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cc(C)nc3c2c(C)nn3Cc2ccccc2)cc1OC 36616304 ATVBQBZADBVVMY-QGZVFWFLSA-N 444.535 4.605 0 40 IJAB CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 40718058 YXJKOKWGNUBYRM-LJQANCHMSA-N 437.584 4.811 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N2CCCCCC2)n1 44170223 NKJPVZXBCBDKFA-UHFFFAOYSA-N 442.869 4.855 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1 48309323 ZUVAXDUREOXRQJ-SFTDATJTSA-N 447.604 4.841 0 40 IJAB CC1CCN(C(=O)[C@@H](NC(=O)Nc2ccccc2Br)c2ccccc2)CC1 58363090 OSKMBXLIHRVPQN-IBGZPJMESA-N 430.346 4.570 0 40 IJAB CN(Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1)C1CCCCC1 69949394 FRGHNXMCDARLBU-DEOSSOPVSA-N 447.623 4.871 0 40 IJAB O=c1c2sccc2nc(SCc2cc(F)ccc2F)n1Cc1ccc2c(c1)OCO2 71768744 PXQAXKJYDOSFLP-UHFFFAOYSA-N 444.484 4.806 0 40 IJAB C[C@@H](CNC(=O)Nc1cccc(Cl)c1N1CCOCC1)c1nc2ccccc2s1 89901165 FXGXMZMGNOTKHD-AWEZNQCLSA-N 430.961 4.712 0 40 IJAB C[C@H](NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2 107442937 SXOVYZJCHYXNGZ-CJTOERGRSA-N 427.541 4.912 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1)N1CCCCC1 107600378 CXLDADLXFJRQOD-UHFFFAOYSA-N 441.000 4.675 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220697876 YETBBYIEFZCDON-KPZWWZAWSA-N 447.359 4.555 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1 222655988 UUOJWRNGNQVNBI-FQEVSTJZSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)ccc1C 223316900 WRDLNFBYKRCFQZ-IBGZPJMESA-N 437.367 4.542 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl 223448054 SCTDMBLUEORTFM-HXUWFJFHSA-N 436.930 4.883 0 40 IJAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224046374 ZOCMPIBAXFQDCH-HNNXBMFYSA-N 442.968 4.693 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224233350 ZJDGVNAHRWUVOI-IBGZPJMESA-N 430.976 4.525 0 40 IJAB Oc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(Br)cs1 224591523 SREDUBYVINPCKV-IAGOWNOFSA-N 432.368 4.788 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1 225324973 LXCKQGKDXHUWQC-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(F)cc1 225377949 AWOOAJRINYTXEJ-XMMPIXPASA-N 440.559 4.503 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225569340 IAKHTFKFCZRMEO-IBGZPJMESA-N 430.976 4.586 0 40 IJAB COc1cccc2[nH]c(C(=O)NC[C@H]3CC[C@H](c4nnc(-c5cccs5)o4)CC3)cc12 257240846 HVKDKTFWURRDFE-SHTZXODSSA-N 436.537 4.992 0 40 IJAB O=C(N1CCOC[C@H](Cc2cccn3nccc23)C1)C1(c2ccc(Cl)cc2)CCCC1 257246424 IUBIHXMBIXZNEE-LJQANCHMSA-N 437.971 4.517 0 40 IJAB C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H]1CCC[C@@H](O)[C@H]2O 257276878 NVNCXOMZDBOSII-XARADAHVSA-N 433.470 4.573 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)c1 408593526 AQCSFZWHDOPMFF-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)CCc3ccccc3)ccc2C)cc1 408622047 SZLKYVNRNJHTJN-HXUWFJFHSA-N 436.577 4.855 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 408677058 PQSOSDQDGQSGDV-UHFFFAOYSA-N 442.512 4.515 0 40 IJAB CCOc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(OC)cc3)n2)cc1 408696187 XMOCOLPFKMZAGL-UHFFFAOYSA-N 432.455 4.733 0 40 IJAB Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccccc1Cl 409165778 BLHHIVFCUXDICV-UHFFFAOYSA-N 448.036 4.898 0 40 IJAB CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 409195145 ROVVGBVNJNBSCA-XDHOZWIPSA-N 437.293 4.704 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1F 409204608 BFCVOISRSGRIRW-HYARGMPZSA-N 446.478 4.896 0 40 IJAB CC(=O)N1C[C@@H]2[C@@H](CCC[C@H]2NC(=O)Cc2c(C)nc3ccccc3c2-c2ccccc2)C1 574118962 VCAANWHXSNROQH-BBVWWWHTSA-N 441.575 4.516 0 40 IJAB CC1CCN(Cc2ccc(-c3noc([C@H](C)n4ccc5ccccc5c4=O)n3)cc2)CC1 577246024 XGKBMHTVLCDCMG-IBGZPJMESA-N 428.536 4.893 0 40 IJAB CCCc1noc2nc(-c3ccco3)cc(C(=O)N(CC)C[C@@H](O)c3ccc(C)cc3)c12 1294266070 SUMHUCJDKBMOAV-OAQYLSRUSA-N 433.508 4.939 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCC3)cc2c1 924183 YJSVSINPSYHODB-UHFFFAOYSA-N 433.621 4.952 0 40 IJAB COc1c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)ccc(Cl)c1Cl 1072117 CIEZYRKWDVEGRC-UHFFFAOYSA-N 427.353 4.621 0 40 IJAB CCOC(=O)c1sc(NC(=O)CSc2nc3cc(C)ccc3cc2CC)nc1C 1339990 SMXGMOIOFFQZLK-UHFFFAOYSA-N 429.567 4.778 0 40 IJAB CCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OCC 2143079 GAPROCQCHHHMAD-QFIPXVFZSA-N 439.581 4.614 0 40 IJAB Cc1sc2ncnc(Oc3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)c2c1C 3427342 JTCMMDPTDGEJCK-UHFFFAOYSA-N 425.535 4.926 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(C)cc2)cc1 8595775 HTZVUFKCOBCKCL-QHCPKHFHSA-N 427.460 4.905 0 40 IJAB aggregator CC(C)(C)c1ccc(C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1 8869719 XSUBATUFLLSDCS-HSZRJFAPSA-N 435.589 4.967 0 40 IJAB COc1ccc(OC)c(N2CC(=O)N(c3ccc(C)cc3C)[C@H](c3ccsc3)C2=O)c1 9129932 NQFWENKCAJQBHK-HSZRJFAPSA-N 436.533 4.503 0 40 IJAB O=S(=O)(c1ccc2oc(SCc3nc4ccccc4s3)nc2c1)N1CCCCC1 9166422 DAPHQGXXSXMCGA-UHFFFAOYSA-N 445.591 4.904 0 40 IJAB CCCn1c(=O)c2ccccc2n2c(SCc3cccc(Br)c3)nnc12 9395995 IOGVBDLGVZYLKW-UHFFFAOYSA-N 429.343 4.509 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1cccc(Cl)c1 9515003 OXABKMMNODJYTQ-OAHLLOKOSA-N 426.973 4.827 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C[C@@H](C)c2ccccc2)ccc1C 9546271 JPENKSMNOYNBJD-GOSISDBHSA-N 438.549 4.937 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1CN1CCCC1 9669712 OXJXUYJYSKYGNE-UHFFFAOYSA-N 427.907 4.968 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)sc(C(C)=O)c1C 11916925 WRUOIFXHEIMETH-UHFFFAOYSA-N 430.457 4.791 0 40 IJAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3ccccc3Cl)cc21 12180538 VKGRTOOTFKCWSB-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4nc(C(C)(C)C)cc4N3)C2)cn1 12181824 QKBSKUWYYYJDNZ-JENIJYKNSA-N 449.521 4.724 0 40 IJAB O=C(C[C@H]1Sc2ccccc2NC1=O)OCC(=O)N(C1CCCCC1)C1CCCCC1 12425066 BCQJRLWUNZEXFC-OAQYLSRUSA-N 444.597 4.527 0 40 IJAB Cc1ccc(-c2nc(CC(=O)N3CCN(Cc4nc5ccccc5s4)CC3)cs2)cc1 12575830 RIGGHLHPNUSEGL-UHFFFAOYSA-N 448.617 4.615 0 40 IJAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 13063537 KJQGKCIDFFJGAL-CALCHBBNSA-N 443.927 4.548 0 40 IJAB Cc1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1NC(=O)c1ccco1 13097323 CQOSAARDMKZLFQ-UHFFFAOYSA-N 437.839 4.901 0 40 IJAB C=C(/C=C(\NC(=O)c1ccccc1)C(=O)N1CCC(N2CCCCC2)CC1)S/C=C\C 13450732 DAZXPIMMSFXVKZ-AVHUANJUSA-N 439.625 4.558 0 40 IJAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500736 FEDGBAHDJAVMAQ-OAQYLSRUSA-N 448.571 4.715 0 40 IJAB COc1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 13502078 GDKBZLOEVSQCNY-QHCPKHFHSA-N 449.576 4.989 0 40 IJAB Cc1cc(NC(=O)Nc2ccc(F)cc2F)c(=O)n(Cc2ccccc2Br)c1 13564752 UEAMLUJVUXYZOY-UHFFFAOYSA-N 448.267 4.890 0 40 IJAB O=C(Nc1ccc(S[C@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1)C1CC1 13578966 UKKFTDCACICUHA-INIZCTEOSA-N 435.332 4.766 0 40 IJAB COc1cccc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccccc2OC)c1 13646107 SBJMTVHWPKGWSX-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)N1CCC(C)CC1 14399594 UQRUUZFZYSPHLI-UHFFFAOYSA-N 438.549 4.521 0 40 IJAB CNC(=O)[C@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)c2ccc(C)s2)C1 19216813 PZKCVIFPZHYGMS-SANMLTNESA-N 448.588 4.553 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc(C2CCN(C(=O)[C@H]3CCCO3)CC2)n1 19691682 YMWGFIMAUSQAPS-JOCHJYFZSA-N 432.486 4.885 0 40 IJAB c1ccc(CNc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1 19848825 QUOMWKXTEHKCME-UHFFFAOYSA-N 431.565 4.567 0 40 IJAB COc1cc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)ccc1OC(C)C 19932403 XXVHOTUWQQFBOT-UHFFFAOYSA-N 427.522 4.753 0 40 IJAB CCOC(=O)c1cc(NC(=O)COc2cc(C)c(Br)c(C)c2)ccc1Cl 20484488 XSUMFUSOKPCTLA-UHFFFAOYSA-N 440.721 4.914 0 40 IJAB Cc1nc2ccc(O[C@H]3CCc4ccccc4N=C3O)cc2c(=O)n1-c1ccc(F)cc1 20737116 QSUHXZKSZAIBPF-QHCPKHFHSA-N 429.451 4.815 0 40 IJAB COc1ccc([C@H](NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)C2CC2)cc1 21760777 BTNNNPJSPDEXFC-HXUWFJFHSA-N 442.972 4.504 0 40 IJAB CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)cc1 22766854 QDDCVITYTXBQJG-DEOSSOPVSA-N 447.604 4.726 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 23011196 JOBPTHFHVBTGAN-JOCHJYFZSA-N 448.498 4.863 0 40 IJAB COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4ccc(C)cc4)cc3)CCOCC2)cc1 26803592 PKFYRZGSJGICPG-UHFFFAOYSA-N 444.531 4.943 0 40 IJAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 27839980 LWHQQICNECELPM-FFSVYQOJSA-N 439.305 4.985 0 40 IJAB COc1cc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)cc(OC)c1Br 30917765 WWJGYTWJUJPUIB-UHFFFAOYSA-N 448.235 4.637 0 40 IJAB Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)cc1 32640780 XVWNJJHGXKAOOG-ZWKOTPCHSA-N 441.405 4.577 0 40 IJAB COC(=O)c1ccc2c(O)nc(CN(CCc3ccccc3)Cc3ccc(C)s3)nc2c1 32759819 SCKLSKJFSQZECN-UHFFFAOYSA-N 447.560 4.737 0 40 IJAB CCOc1c(Br)cc(F)cc1NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O 40040108 RJQGMXARYAOEHB-IBGZPJMESA-N 447.304 4.890 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 40099027 MOEURIVQRFKTCR-FQEVSTJZSA-N 449.473 4.920 0 40 IJAB COc1ccccc1CCCNC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 44906648 SBNQRUKJBCTAEV-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccccc1F 57316520 HXRBZRASKHJMBF-UHFFFAOYSA-N 433.302 4.653 0 40 IJAB COc1cccc(CC(=O)N[C@@H](Cc2ccccc2)c2nn(CC(C)C)c3ncccc23)c1 57774316 FWLROXUTWBIPBX-DEOSSOPVSA-N 442.563 4.739 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 59475296 NQUHHXVLKBXMLT-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CSc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67293086 ITUVRFRCEUTAAC-QEQSUZCXSA-N 428.941 4.949 0 40 IJAB O=C(NCc1ccco1)c1cc2ccc(O)cc2o/c1=N\c1cccc(C(F)(F)F)c1 67299287 KYOVHHVPBWBQFH-MEFGMAGPSA-N 428.366 4.913 0 40 IJAB CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)C(C)C)cc1 89942355 SXPBUKCPHNBJMU-BXKMTCNYSA-N 430.614 4.837 0 40 IJAB Cc1ccc(OCCCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 95482283 SYFMEXIDGUREJK-UHFFFAOYSA-N 444.329 4.625 0 40 IJAB O=C(N[C@@H](CCc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749181 WHMGZFGSXUFZQY-QHCPKHFHSA-N 437.442 4.889 0 40 IJAB O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(F)cc1 101018659 IBFILKMOQMQUTO-NRFANRHFSA-N 429.430 4.865 0 40 IJAB CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102759769 YHWRGPPHBFCXQM-DNVJHFABSA-N 448.906 4.790 0 40 IJAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccc(OC)c(OC)c5)(C4)C2)C3)cc1 103135787 KLEJEDSGBISLEZ-KDGKYOGISA-N 435.564 4.867 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 218966036 NUWVSCQBOYNRQE-UHFFFAOYSA-N 428.576 4.924 0 40 IJAB CCOc1ccccc1NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222380130 CZOQCHJGQFGFQY-UHFFFAOYSA-N 445.368 4.577 0 40 IJAB CCc1cccc(C)c1NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 222388875 RARGYPGDTXWIGW-UHFFFAOYSA-N 440.540 4.915 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc3ccccc23)[C@H](C)C(=O)NC(C)(C)C)c1 222736943 ASZNYZFUYXYPNC-HXUWFJFHSA-N 432.564 4.859 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 223096058 LJAIOFINPFMYON-SFHVURJKSA-N 447.044 4.948 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 223628635 OUZNWEBZGLSSID-OAQYLSRUSA-N 430.976 4.613 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCSC3CCCCC3)c2)cc1 223955451 AEGPCQCAYOUNPR-UHFFFAOYSA-N 432.611 4.592 0 40 IJAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)C(C)C)c(C)c1 224111306 UEYMWQHHAWTXSI-DHIUTWEWSA-N 447.608 4.983 0 40 IJAB Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCN(C(=O)CCOc3cccc(F)c3)C2)n1 257226586 FLGWGWLFMTUOML-KRWDZBQOSA-N 438.478 4.592 0 40 IJAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(C(C)C)n[nH]1 257263683 LQZZQXUMBSOLOG-GAYSTUHSSA-N 448.611 4.539 0 40 IJAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 408925620 SCXDENRHVNEGPH-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)o1 409008376 XPHRQXPPSWZPRN-UHFFFAOYSA-N 427.501 4.706 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 409364358 WMNGBKMQBMCFRQ-UHFFFAOYSA-N 426.611 4.905 0 40 IJAB Cc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c(C)cc1Cl 1775977122 GCGXULFQHBFYKH-UHFFFAOYSA-N 433.788 4.775 0 40 IJAB Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3c2c1 877613 CATMBMAODRRZTN-UHFFFAOYSA-N 431.443 4.873 0 40 IJAB Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc3c2=O)c1 1329095 RXNNWIIREDEFCM-UHFFFAOYSA-N 433.508 4.872 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1C[C@@H](O)c1ccccc1 2437885 XBLBGMOYGZUDLH-KNQAVFIVSA-N 449.865 4.864 0 40 IJAB Cc1sc2ncnc(Sc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)c2c1C 3423101 UTAVVODYGWKRQC-ZDUSSCGKSA-N 429.596 4.958 0 40 IJAB O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ncc(C(F)(F)F)cc1Cl 8691158 CPNIFJQDXBODNR-UHFFFAOYSA-N 444.812 4.887 0 40 IJAB O=C(CNc1ccccc1C(=O)Nc1ccc(F)cc1)Nc1ccccc1Br 8705789 KNJVWGMPCMZHFH-UHFFFAOYSA-N 442.288 4.891 0 40 IJAB CCCCOC(=O)CSCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 8860082 OVVJEAXJBXVSEO-SFHVURJKSA-N 434.558 4.641 0 40 IJAB CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9328244 VUVDOICIFLLTDF-CYBMUJFWSA-N 446.935 4.557 0 40 IJAB CCOc1ccc(Nc2nc(NCc3cccnc3)nc3c2cnn3-c2ccccc2)cc1 9573580 LSBUANZXZOGIED-UHFFFAOYSA-N 437.507 4.965 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@H]3CCSc4ccccc43)cc2)c1 9576422 PDPPUCUXZKYFJX-QFIPXVFZSA-N 448.544 4.680 0 40 IJAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)sc2cccc(F)c12 9589156 NNTMCPWJHVUGOG-UHFFFAOYSA-N 432.542 4.776 0 40 IJAB CN(C)S(=O)(=O)c1cccc(-c2[nH]nc(-c3nc4ccccc4[nH]3)c2-c2ccccc2)c1 9612513 KGHCWGVUOCZDEZ-UHFFFAOYSA-N 443.532 4.537 0 40 IJAB Cc1ccc(NC(=O)COc2coc(CN3CCCc4ccccc43)cc2=O)cc1Cl 9716639 NATUVKLSRSGCAA-UHFFFAOYSA-N 438.911 4.572 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(F)c(F)c(F)c3F)n2)c(F)c1 10965937 NTILYAMMHYXDNT-UHFFFAOYSA-N 427.354 4.716 0 40 IJAB COc1ccc2nc(-c3ccc(OC)c(NC(=O)c4ccccc4C(F)(F)F)c3)cn2n1 11693440 RDWUBLHAQKLYEZ-UHFFFAOYSA-N 442.397 4.685 0 40 IJAB C[C@H](c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1-c1ccc(F)cc1)N(C)C 12554698 QHRQPBPQXQGJNV-MRXNPFEDSA-N 449.555 4.913 0 40 IJAB CCn1c(SCC(=O)OCc2csc(-c3ccccc3)n2)nnc1-c1cccs1 12690949 UWMZXRPMQMZRCD-UHFFFAOYSA-N 442.591 4.986 0 40 IJAB Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(Br)c1 12768242 SFDBAACVANPSFE-UHFFFAOYSA-N 440.341 4.836 0 40 IJAB O=C(c1ccccc1Cc1ccccc1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 12807836 RUXCEDALJGNUSQ-UHFFFAOYSA-N 443.572 4.952 0 40 IJAB O=C(CCCSc1nc2c3ccccc3ncn2n1)Nc1cccc(C(F)(F)F)c1 12863357 BWPLMJPQMUUNRU-UHFFFAOYSA-N 431.443 4.807 0 40 IJAB Cc1cc(C(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c(C)n1Cc1ccco1 13059279 WIVQVHFZWICXFZ-CQSZACIVSA-N 435.549 4.525 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1Br 16575354 YIURRYAZULOCPY-UHFFFAOYSA-N 437.359 4.619 0 40 IJAB CCOc1cc(CN[C@@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1 16611360 BXZDUXVDGNVQCI-KRWDZBQOSA-N 442.781 4.941 0 40 IJAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(S)nc3c2)C1 17244306 RYCFVDGSXFRWEU-CALCHBBNSA-N 425.598 4.694 0 40 IJAB COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)c1 17250151 JSKYBNAORDXFBA-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cnn(C(C)C)c4)CC3)noc2n1 19522092 ZPCAZZLNKCBOSR-UHFFFAOYSA-N 435.450 4.601 0 40 IJAB COc1ccc([C@@H]2[C@@H](NC(=O)[C@@H](C)Cn3nc(C)c(C)c3C)[C@@H]3CCCC[C@H]32)cc1OC 19556936 REEVBVTYAJOQII-RBSWEMBNSA-N 439.600 4.550 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)C3CCC3)[C@H]3CCN(Cc4ccccc4Cl)C[C@H]32)cc1 19557342 GVUKJNCPQHSKHF-LSQMVHIFSA-N 438.999 4.965 0 40 IJAB Cc1nc([C@@H]2CCN(C(=O)C3CCCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19766193 JWLYTKKORCXBIP-QGZVFWFLSA-N 426.948 4.587 0 40 IJAB C[C@@H]1Cc2cc(C(=O)Nc3ccccc3F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448514 AITGHQVTGNRHAF-CQSZACIVSA-N 444.915 4.871 0 40 IJAB Cc1ccc(Sc2ncccc2C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1C 22508701 JMXZIBKUEZRFHM-UHFFFAOYSA-N 445.588 4.884 0 40 IJAB Cc1c(O)ccc2c(CSc3cc(C(=O)NC4CC4)c4ccccc4n3)cc(=O)oc12 23107380 AZNMFJTWMWFAKA-UHFFFAOYSA-N 432.501 4.540 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 24606063 WWKNJOUGEBGFPG-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB O=C(NCCC(c1ccccc1)c1ccccc1)NCc1ccc(C(=O)N2CCCC2)cc1 24665619 GECOUYZMBDATLD-UHFFFAOYSA-N 441.575 4.944 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)COCc3nc4ccccc4c(=O)[nH]3)cc2)cc1C 24752136 YEWBRDKOSAAPFQ-UHFFFAOYSA-N 445.544 4.846 0 40 IJAB CN(C(=O)c1cccs1)c1ccccc1C(=O)NCc1ccc(CN2CCCCC2)cc1 26309963 ZSQLCMXKYOXTKK-UHFFFAOYSA-N 447.604 4.941 0 40 IJAB CCCc1ccc([C@@H](NC(=O)c2cccc(NS(=O)(=O)CC)c2)c2cccs2)cc1 29547425 PBNJIKYTKFLGIS-JOCHJYFZSA-N 442.606 4.982 0 40 IJAB COc1cccc(-c2nc(C(=O)n3ccc(C)c/c3=N\C3CCCCC3)cs2)c1OC 29651795 FISNTHAZKNDCPS-NJNXFGOHSA-N 437.565 4.859 0 40 IJAB O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCO[C@@H](c2ccccc2)C1 30764940 NAWJPIHPJOWCJJ-JOCHJYFZSA-N 429.545 4.874 0 40 IJAB CC(=O)NCCc1ccc(C(=O)CSc2nc(-c3ccco3)nc3ccccc23)s1 32868693 DEUAXKVLXDYMQG-UHFFFAOYSA-N 437.546 4.605 0 40 IJAB O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccccc1SCC(=O)N1CCCC1 33000001 NPAYWJNMNANVBO-UHFFFAOYSA-N 448.592 4.730 0 40 IJAB CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1 33717054 DPFMTDDALVHWAF-UHFFFAOYSA-N 426.365 4.979 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1 35289152 YVFBMJDDFNEBQT-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2cc(-c3nc(-c4cccs4)cs3)nn2C)c1 35683158 RMFRAGGLYMEXNA-UHFFFAOYSA-N 426.523 4.542 0 40 IJAB CCCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2ccsc2c1=O 57478524 QXSFYCPKKHTUHZ-UHFFFAOYSA-N 437.974 4.569 0 40 IJAB CC(C)(C)c1cnc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)o1 58009936 JTRRTOSKBZAYAL-UHFFFAOYSA-N 429.565 4.970 0 40 IJAB O=C(Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1)c1ccc(Br)cc1 59422788 MERNJMKNEJGVDZ-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB Cc1cccc(-c2nc3c4ccccc4n(CC(=O)c4ccc(Cl)cc4)c(=O)n3n2)c1 69350742 ROOUGFFTNWBVMU-UHFFFAOYSA-N 428.879 4.556 0 40 IJAB CC1=C[C@@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(C)cc2[nH]1 72320923 ONASJRWLKJIACJ-UFYCRDLUSA-N 425.573 4.640 0 40 IJAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 72334087 PNYMHGRCENWQAJ-UHFFFAOYSA-N 440.487 4.831 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(C(=O)c3ccccc3N(C)C)CC2)on1 72353528 NZWKHMMQGJRDPX-UHFFFAOYSA-N 447.583 4.823 0 40 IJAB O=C(Cc1ccncc1)N1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 72359592 RHKTUUDTOJYQRC-GOSISDBHSA-N 426.442 4.506 0 40 IJAB O=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)N(Cc1ccccc1)CC(F)F 79067914 WWTYMOHARDDEEE-UHFFFAOYSA-N 425.361 4.585 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)NCc1ccco1 96482221 DNUSOZCIPLHYHQ-CYVLTUHYSA-N 438.483 4.788 0 40 IJAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101195243 JDGAMABBGGXDNF-VSKRKVRLSA-N 434.492 4.599 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1cccc2ccccc12 102733256 QJAIQSRXULGGAZ-ZRBLBEILSA-N 426.497 4.952 0 40 IJAB COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)N(C)Cc2cnn(C)c2)cc1 102803405 IPOAIFQSVOZLRH-ZHZULCJRSA-N 438.531 4.736 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102833944 SNVVPEWWNUKLSW-IJKBLAIYSA-N 440.853 4.764 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@H]1c1ccccc1OCC 107832575 QNIAPJQIRBNERX-QFIPXVFZSA-N 440.565 4.865 0 40 IJAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c1 139049446 HGAYWBUZMUVIPF-UHFFFAOYSA-N 430.504 4.930 0 40 IJAB O=C(NCc1nc(-c2ccccc2)no1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 219420877 HYNHUSYRUVCFMY-UHFFFAOYSA-N 445.350 4.572 0 40 IJAB C[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc2c(c1)OCCO2 222716506 NYJJXZBJQDAXRJ-OAHLLOKOSA-N 449.378 4.854 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222850391 IXMBUFFMINSGMU-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2C)c1 222876778 PQCVPORDYBBCEE-UHFFFAOYSA-N 436.577 4.855 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C 223080844 FQOHGRUSWQFLDQ-MJGOQNOKSA-N 430.976 4.668 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1cccnc1)c1ccccc1 223415159 WJFRLBOIMLDTCA-XMMPIXPASA-N 435.955 4.921 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(Cl)cc1 223845463 PSCHGTFJBVPTTL-INIZCTEOSA-N 436.980 4.905 0 40 IJAB O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224019518 DYJSFTCYONWDQR-XEKQOVJPSA-N 439.364 4.713 0 40 IJAB Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)c1 224246601 QIDJANJYWXVFQO-DNQXCXABSA-N 425.561 4.812 0 40 IJAB COc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224973312 BURGRPWCFKUXQW-NRFANRHFSA-N 436.596 4.721 0 40 IJAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccccc2Cl)CCCC1 225526594 ZQFUSQOERFBCFK-UHFFFAOYSA-N 442.987 4.892 0 40 IJAB Cc1cccnc1Nc1cccc([C@@H]2CCCN(C(=O)CCN(C)c3ccccc3F)C2)n1 257289233 PXRJHEAZRDLDMZ-HXUWFJFHSA-N 447.558 4.900 0 40 IJAB Cc1cccn2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccc(Cl)cc5)o4)C3)nc12 257296727 RECPFZDRHNVSLC-SFHVURJKSA-N 434.927 4.895 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 260512358 WHZYUEITPMGASI-PMACEKPBSA-N 440.968 4.600 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)c2ccc(OC)cc2OC)cc1 408625012 HPSDQOKJKFQNEY-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 409017068 VAHLOHVXSFOLDA-BXUJETTOSA-N 428.485 4.678 0 40 IJAB CN(CCC(F)(F)F)[C@@H](CNCc1cc(-c2cccnc2)n[nH]1)c1ccc(Cl)cc1 551581808 OZGKSMFVQWJMSW-FQEVSTJZSA-N 437.897 4.840 0 40 IJAB COc1cccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)c1OC(F)F 585261198 VJDMDQACAPNFHE-PAUNWJGCSA-N 437.527 4.951 0 40 IJAB Cc1ccc(CN(Cc2c(F)ccc(O)c2F)C[C@H]2CCCO2)c(Br)c1 1659009785 WFGKHBMYQUJNLN-OAHLLOKOSA-N 426.301 4.923 0 40 IJAB Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2ccco2)c1 668806 JNYWUUGYNVQABB-GOSISDBHSA-N 430.245 4.964 0 40 IJAB Cc1cc(Br)cc(Br)c1OCC(=O)NCCC1=CCCCC1 674418 PKZOIYSAUJGFCV-UHFFFAOYSA-N 431.168 4.906 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccccc3)n2)cc1 890676 ZDRUZROFXHQNKN-UHFFFAOYSA-N 433.455 4.580 0 40 IJAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)NC1CCCC1 896841 MOMFBEBXHJBBNM-UHFFFAOYSA-N 448.548 4.596 0 40 IJAB CCCc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)CCCC3 1377036 QWTNGBJBBJONGK-UHFFFAOYSA-N 426.630 4.752 0 40 IJAB CCn1c(SCC(=O)NCCc2ccccc2)nc2scc(-c3ccccc3)c2c1=O 1465549 GPBNCCLBLMSZAC-UHFFFAOYSA-N 449.601 4.596 0 40 IJAB Cc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12 2369310 DYZIGVLCWNDFCB-FQEVSTJZSA-N 443.883 4.926 0 40 IJAB Cc1nc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(Cl)cc1Cl 2622497 KWOXATKIKADSBL-UHFFFAOYSA-N 434.352 4.886 0 40 IJAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)cc2)cc1 2635174 BJZVKEXNXFRNST-UHFFFAOYSA-N 425.525 4.576 0 40 IJAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1c(F)cccc1F 3285383 MRNZMNAJBFCIJA-UHFFFAOYSA-N 433.414 4.613 0 40 IJAB COC(=O)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)o1 3412939 ZNVTWHQQSDXQAF-UHFFFAOYSA-N 429.885 4.912 0 40 IJAB Cc1onc(-c2ccccc2)c1-c1nnc(CN(C)Cc2ccccc2N2CCCC2)o1 8779848 DCAWRDHBYBJABL-UHFFFAOYSA-N 429.524 4.932 0 40 IJAB COc1cc(CSc2nc(CC(=O)N3CCc4ccccc43)cs2)cc(OC)c1 8853690 OGVMKYPODMYFPO-UHFFFAOYSA-N 426.563 4.584 0 40 IJAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@H]2CC2(Cl)Cl)CC1=O 8915718 NCUQRJNOFKXUDL-LSDHHAIUSA-N 430.335 4.759 0 40 IJAB C[C@@H]1CSC(N(C(=O)CCCn2c(=O)oc3ccccc32)c2ccc(Cl)cc2)=N1 9126521 YIWDUSJQARBANT-CQSZACIVSA-N 429.929 4.553 0 40 IJAB Cc1ccc2c(c1)c1c(c(=O)n(-c3cccc(Cl)c3)c(=O)n1Cc1ccc(F)cc1)n2C 9153608 BOZZVDYSPZBKPY-UHFFFAOYSA-N 447.897 4.793 0 40 IJAB Cc1nc(Cc2nnc(SCC(=O)Nc3ccccc3Cc3ccccc3)o2)cs1 9336609 PPVSVUZQRCWAJD-UHFFFAOYSA-N 436.562 4.747 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2ncnc3ccccc23)sc2c1CCCC2 9414629 PUZGKZPPOZYDLF-ZDUSSCGKSA-N 441.578 4.866 0 40 IJAB COc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)c2c1 9496240 CUXWXRQPZHAGQT-OAHLLOKOSA-N 439.471 4.882 0 40 IJAB COc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 9498476 LIEDUXGSSODNCD-YWZLYKJASA-N 441.528 4.635 0 40 IJAB CCCCn1nnnc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 9588790 HAKCNJOKEUNHLJ-UHFFFAOYSA-N 425.949 4.667 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccnc1 9632466 BOAVNIMQRUOKRH-UHFFFAOYSA-N 449.967 4.700 0 40 IJAB COc1cc(CN(C)C(=O)c2cncn2-c2ccccc2)ccc1OCc1ccccc1 9672269 ANAHSIHQTDXMLU-UHFFFAOYSA-N 427.504 4.732 0 40 IJAB CCOc1ccc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1OCC 9739604 LOFZJYWQPGMOQI-UHFFFAOYSA-N 447.534 4.714 0 40 IJAB C[C@@H](OC(=O)CSC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 9884564 CTBMOGNQEYLJMR-QGZVFWFLSA-N 449.528 4.808 0 40 IJAB Cc1ccc(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 10110511 NAPPHMWDBJZHNJ-VWLOTQADSA-N 434.561 4.725 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 10112396 DEYSCNQJESXZSF-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)c2ccco2)c1 12774623 JHZJCCRYZHHSBF-UHFFFAOYSA-N 428.510 4.663 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)c(C)c4)c3)nn12 13483800 NCYBUKWSZUFQAS-UHFFFAOYSA-N 441.944 4.703 0 40 IJAB CCOCCOc1ccccc1C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 13631218 PXAOIWJJWSRGSP-UHFFFAOYSA-N 432.520 4.926 0 40 IJAB COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)COc3ccccc3)c3ccccc32)c1 14135946 GSYSDTATCHPIGZ-UHFFFAOYSA-N 444.487 4.559 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cn1ncc2ccccc2c1=O 14288895 CUGBQLOAMZLGAW-UHFFFAOYSA-N 435.549 4.525 0 40 IJAB COc1ccc(Br)cc1-c1nc(Cn2cc(C(F)(F)F)ccc2=O)cs1 14678387 SHJOYNSOFVIIMG-UHFFFAOYSA-N 445.260 4.810 0 40 IJAB CCOC(=O)COc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 15016172 ZXLCPQOMZIDKGQ-DVECYGJZSA-N 434.517 4.932 0 40 IJAB O=c1[nH]c(CN(CCc2cccs2)Cc2cccs2)nc2sc3c(c12)CCC3 15550322 MHDVOKAAPXWZQD-UHFFFAOYSA-N 427.620 4.841 0 40 IJAB COc1cc(/C=C/C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)ccc1O 15911675 RAPOHDDBKLJWNU-FYWRMAATSA-N 441.483 4.999 0 40 IJAB Fc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1Cl 16523826 GHVOSLXQMAPJJU-UHFFFAOYSA-N 443.935 4.987 0 40 IJAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1 16610427 WEGSCFMARIQEEZ-SNVBAGLBSA-N 441.336 4.996 0 40 IJAB COCc1c(C(=O)OCC(=O)c2cc(C)n([C@H](C)COC)c2C)sc2cccc(F)c12 17938182 FRRGAUMSNJJOSG-CQSZACIVSA-N 447.528 4.852 0 40 IJAB Cc1ccc2cc(C(=O)N3CCC(c4nc5cnccn5c4NC(C)(C)C)CC3)[nH]c2c1 19221767 QJLIJRLZIHVWJE-UHFFFAOYSA-N 430.556 4.749 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C(=O)CC(C)C)CC2)sc1COc1ccc(F)c(F)c1 19705177 BRBNCDXXNNXNBI-JOCHJYFZSA-N 438.540 4.555 0 40 IJAB CCCn1ncc2ccc([C@H]3CCCN(C(=O)c4csc(Cc5ccccc5)n4)C3)nc21 19742468 KTZVUNSIFLYWRV-FQEVSTJZSA-N 445.592 4.908 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OCC)cc2)n2c1nc1ccccc12 20675697 ZCJVEQXTECRCJG-XZOQPEGZSA-N 449.551 4.741 0 40 IJAB O=C1CN(C(=O)c2ccc(Br)o2)[C@H](c2ccccc2)c2ccc(Cl)cc2N1 28047980 UMKMIFXKOMPSOG-LJQANCHMSA-N 445.700 4.879 0 40 IJAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1c(Cl)cccc1Cl 33382640 KFHXZEJQSSXGOP-MRVPVSSYSA-N 442.151 4.606 0 40 IJAB COc1ccc(CC(=O)Nc2cnc(C)n2-c2nc(-c3cccs3)cs2)cc1OC 35682733 LNSRLYQQYNPHTO-UHFFFAOYSA-N 440.550 4.564 0 40 IJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 44885829 ZUJCHXNEVTYPLR-QFIPXVFZSA-N 442.512 4.731 0 40 IJAB COc1cccc(CCCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)c1 44906864 JLKNUMMEYYQIHI-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1 49401764 ZWNJXGBYRPSQML-UHFFFAOYSA-N 442.563 4.633 0 40 IJAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNCc1ccccc1Cl 57911359 YJWVYIUSSQYHNH-UHFFFAOYSA-N 428.941 4.974 0 40 IJAB Cc1ccc(CNC(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1 59047343 UZFRULTUNQKJQI-UHFFFAOYSA-N 442.588 4.769 0 40 IJAB COc1ccc2c(c1)[C@H](C(=O)O)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 63772358 DSYPAGRDOKEPBN-HSZRJFAPSA-N 429.472 4.628 0 40 IJAB CCOC1CCN(C(=O)c2sc3ccccc3c2C[C@H]2CCCCCN2C(C)=O)CC1 72370808 KXTZCPLLYIQJNN-LJQANCHMSA-N 442.625 4.876 0 40 IJAB CCCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1OCCC 72414171 IJKWLFVATQLLMD-UHFFFAOYSA-N 428.348 4.828 0 40 IJAB Cc1nc2cc(F)cc(C(=O)NCC3(c4cccc(Cl)c4)CCOCC3)c2nc1C 84057209 SCKWQVRHFYLGNU-UHFFFAOYSA-N 427.907 4.517 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1cc(CN(C)C)ccn1 95407222 AOPKTYZTGHOPAY-UHFFFAOYSA-N 425.330 4.528 0 40 IJAB COc1ccc([C@@H]2C3=C(O)C[C@@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1OC 102669745 JEJYFVLRXKTNRC-MHECFPHRSA-N 430.508 4.977 0 40 IJAB CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(C(=O)c2cc3cc(OC)ccc3nc2C)c2ccccc21 106171429 ZDFSZARWODGXDG-MFEFFIJZSA-N 445.563 4.989 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 107957447 XVKAMDRJFIWSOT-GOSISDBHSA-N 432.549 4.757 0 40 IJAB CCSc1ccccc1C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1 219652453 FODXQTCCLDCLPN-UHFFFAOYSA-N 432.343 4.883 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 222599424 OFOLDJZQCSYFOW-RCZVLFRGSA-N 438.612 4.919 0 40 IJAB C[C@@H](NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCCO2 222656442 JAKGMNLQPZPHFG-LJQANCHMSA-N 428.532 4.507 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cccc(Cl)c1 223177356 LEEOJPIXODRLCO-VWLOTQADSA-N 448.994 4.967 0 40 IJAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1C(C)C 223335845 QYBLOBYPCDHLOF-GOSISDBHSA-N 444.597 4.602 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCc1ccc(OC)cc1)c1ccccc1 223344083 QPWKVCGFTSCHOE-MHZLTWQESA-N 444.575 4.924 0 40 IJAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1Cc1ccco1 223359800 SBSQMOSQFMECQE-RTWAWAEBSA-N 435.940 4.686 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 223424674 OIFVJYGADOQBIB-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB Cc1cc(OCC(=O)NCCOc2ccccc2C(C)(C)C)cc(C)c1Br 223703931 FUQOJVPRVOJFPW-UHFFFAOYSA-N 434.374 4.937 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)c(C)c1 223756717 OCZNVIXSBZTOEA-UHFFFAOYSA-N 444.578 4.522 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cc(C)cc(C)c1 224137547 ZNPPIDIQPFUHEK-HSZRJFAPSA-N 426.626 4.789 0 40 IJAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)ccc1Cl 224635601 IMOJNQPXFJCPME-MRXNPFEDSA-N 437.367 4.623 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 224862357 SKIFGZHKCCZFSG-FGZHOGPDSA-N 447.951 4.803 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224975615 AOOAGABUIUZRBE-RTWAWAEBSA-N 426.626 4.869 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(OCC)c(OCC)c2)cc1Cl 225529068 VKCWJAIXUBNBCT-UHFFFAOYSA-N 436.961 4.801 0 40 IJAB COc1cccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)Cc4ccccc4OC)C3)c2)c1 257213591 CIFZGIQNORAVAZ-HXUWFJFHSA-N 431.536 4.709 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CC2CCCCC2)CC1 257219435 DGTKWXKAKXNHQR-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB COc1cc(CC(=O)N2CC[C@@H](Nc3ccccc3)[C@@H](Cc3ccccc3)C2)ccc1O 257225929 FILJSAQPHKCKBI-LADGPHEKSA-N 430.548 4.515 0 40 IJAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)C3(c4ccccc4)CCCC3)CC[C@H]21 257256883 KNHIIRLWVXWQAQ-UBFVSLLYSA-N 434.555 4.501 0 40 IJAB CNc1ncccc1CN1CCC2(CC1)CO[C@@H]1c3cccc(OC)c3OC(C)(C)[C@H]1C2 257267523 MHQIIIMMDUVVQM-RBBKRZOGSA-N 437.584 4.663 0 40 IJAB O=C1N/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1c1cccc(Cl)c1 409071760 IBPTUACBXXPVII-LDADJPATSA-N 442.700 4.991 0 40 IJAB Cc1cc(NC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)ccc1Br 409107774 UKVFGNSSCDTJLX-UHFFFAOYSA-N 435.322 4.517 0 40 IJAB CC(C)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)C1=O 409134195 NQQOYDGTJJZODW-WCEBZYJUSA-N 439.581 4.735 0 40 IJAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)c1 409230226 CNOHKSXHSMTVSU-XDHOZWIPSA-N 430.489 4.708 0 40 IJAB Cc1cc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c(C)c1 409234477 KUIMKHQRIGUHDA-UHFFFAOYSA-N 436.577 4.662 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 409393463 WVQPGPZQLDVNMT-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB O=C(Nc1cc(NC(=O)c2cc3ccccn3c2)c(F)cc1F)c1cc2ccccn2c1 531598398 ULZJYZIWOBFHDG-UHFFFAOYSA-N 430.414 4.975 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@@H](n2cnc3ccccc3c2=O)C1 575617771 RAJZAKFKPYUBDV-HSZRJFAPSA-N 437.543 4.782 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)Cc1ccccc1 643564347 DTBXMLCSSVOMEI-QHCPKHFHSA-N 436.596 4.807 0 40 IJAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccccc1Cl 643567104 QXHDCIDQLRPCAH-OAQYLSRUSA-N 428.960 4.752 0 40 IJAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC[C@@H](C2CC2)C1 677860362 VSGOKFOCCRFWJT-QGZVFWFLSA-N 426.442 4.825 0 40 IJAB C[C@@H]1CC[C@H](C(F)(F)F)CN1C(=O)CCCC(=O)N1C[C@@H](C(F)(F)F)CC[C@H]1C 679529172 WTJBHQLUZZLQEU-KBXIAJHMSA-N 430.433 4.536 0 40 IJAB O=C1NC(=S)N/C1=C/c1cc(Br)ccc1OCc1cccc2ccccc12 665527 RQVMPUZFTKGRQI-WOJGMQOQSA-N 439.334 4.527 0 40 IJAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(c2nc3ccccc3s2)CC1 1327459 SJRXICDIWHYGLL-UHFFFAOYSA-N 426.485 4.883 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N(C(=O)c1cnccn1)c1ccccc1 1333227 DXWPLXBGIJRPGD-QHCPKHFHSA-N 426.451 4.643 0 40 IJAB O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)Nc1ccccc1 1376575 LNQQSMYXWXWRPT-UHFFFAOYSA-N 435.578 4.826 0 40 IJAB Cc1cccc(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)c1 2286950 QXQSRBBNJOHRHL-UHFFFAOYSA-N 425.467 4.533 0 40 IJAB CCCCCOc1ccccc1/C=c1\sc2nc(-c3ccccc3Cl)nn2c1=O 2371807 YEEPPHOTCJOWLG-RGEXLXHISA-N 425.941 4.588 0 40 IJAB CC(C)(C)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 2379934 OWGUCYQWTHJNCI-UHFFFAOYSA-N 430.961 4.507 0 40 IJAB COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccc(Br)cc3)n2)c1 2629012 XICBBUUEPQATQL-UHFFFAOYSA-N 433.327 4.771 0 40 IJAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccc(Cl)cc4)OC3=O)cc2)cc1 3669934 IXUPJAMSECKEME-STZFKDTASA-N 433.847 4.912 0 40 IJAB COc1cc(CN(C(=O)c2ccc(OC(C)C)cc2)c2ccccn2)cc(OC)c1OC 8586707 VYCBQIAUGIBUHQ-UHFFFAOYSA-N 436.508 4.742 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1cc(C)on1 8896390 WZSJTKOKYHMAJS-UHFFFAOYSA-N 445.475 4.723 0 40 IJAB Cc1nc(-c2cccs2)sc1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 9244837 UWDWECKWLYDVCE-UHFFFAOYSA-N 428.322 4.677 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)cc1 9280907 MNKPPGLCQXXWTP-NRFANRHFSA-N 432.863 4.990 0 40 IJAB CCN1CCN(c2nc3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3s2)CC1 9316203 CAJTYJTYEZTJSE-UHFFFAOYSA-N 436.364 4.964 0 40 IJAB COc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1 9390710 OOUIQJGSFRNDJZ-UHFFFAOYSA-N 448.523 4.637 0 40 IJAB COc1ccc(/C=C\C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CSC3)cc1OC 9391618 WOHADLUETNLKKY-LUAWRHEFSA-N 435.549 4.905 0 40 IJAB Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1 9461056 MZGXICYBIOGFRC-YADHBBJMSA-N 431.858 4.678 0 40 IJAB CCC(=O)Nc1ccc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 9491908 TYNFPSADVKQRIC-UHFFFAOYSA-N 442.850 4.725 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)CCCC2 9607094 ZNRFHRPHIZWTOL-INIZCTEOSA-N 433.581 4.523 0 40 IJAB CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCCC3)ccc2c1=O 9775447 XPKXPIPWJWHQPI-UHFFFAOYSA-N 443.613 4.530 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc2cc(Cl)ccc2c1=O 9988968 XKJHHICZXNTMBW-UHFFFAOYSA-N 437.899 4.715 0 40 IJAB COc1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)cc(OC)c1OC 11167333 MHLACMOZSVGYBT-UHFFFAOYSA-N 439.487 4.558 0 40 IJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 12195191 CXACWABKKZEOMW-UHFFFAOYSA-N 447.988 4.513 0 40 IJAB O=C(c1cc2ccccc2cc1NS(=O)(=O)c1cccs1)N1CCc2ccccc2C1 12583427 XWZACKLKTDQWAB-UHFFFAOYSA-N 448.569 4.901 0 40 IJAB COc1ccc(OC)c(NC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)c1 12887877 IQBXLIRNEPJHBA-UHFFFAOYSA-N 435.476 4.971 0 40 IJAB biogenic COc1ccc(C2=NN(C(=O)c3cccc(F)c3)[C@H](c3ccc4nccnc4c3)C2)cc1 13689718 ZETZKYOEUBFRKJ-DEOSSOPVSA-N 426.451 4.769 0 40 IJAB COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1 13925232 ABXPGKIFPPLNAB-UYRXBGFRSA-N 433.847 4.912 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)c1C 14201624 CRPYATGGLQDKJD-UHFFFAOYSA-N 425.554 4.539 0 40 IJAB Cc1ccc(C(=O)N2c3ccccc3[C@@H](N(c3ccccc3)S(C)(=O)=O)C[C@H]2C)cc1 14607302 NLHVOOCFZAOSCC-DVECYGJZSA-N 434.561 4.941 0 40 IJAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3ccco3)c3cccs3)n2)cc1 15441375 ZILHBXDQMODRKC-SFHVURJKSA-N 440.550 4.675 0 40 IJAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccccc1Br 16449276 PSEWTJWOKSBYDM-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1cccc(F)c1 16840977 YBOJZVSSOUSBPC-UHFFFAOYSA-N 434.496 4.596 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1-c1ccc(CNC(=O)C2(C)CCCCC2)cc1 19461189 UKTWYSMKNRHLHB-UHFFFAOYSA-N 444.579 4.936 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4sc(C)nc4C)C3)noc2n1 19521972 BFLMXDXKDFTSLD-LBPRGKRZSA-N 438.475 4.897 0 40 IJAB COc1cccc2cc(CN3CCC(c4cc(N(C)C)nc(-c5cccnc5)n4)CC3)oc12 19584473 LUWYRGXMEQFMAR-UHFFFAOYSA-N 443.551 4.739 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1Cl 20411867 YXQRUEMWDDSDGC-UHFFFAOYSA-N 447.969 4.950 0 40 IJAB Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 20739564 OYDCUKRJRXJGKM-SFHVURJKSA-N 439.924 4.679 0 40 IJAB CCN(CC)CCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 22075627 RHXPDMIOBFQIIV-UHFFFAOYSA-N 439.369 4.607 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2ccc(C(C)C)cc2)cc1 22275678 OWUVWRPARGENRE-UHFFFAOYSA-N 436.577 4.630 0 40 IJAB Cc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)n3c2nc2ccccc23)cc1 23382096 XXXDKYCVPBUHDO-JOCHJYFZSA-N 428.467 4.601 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1(c2ccc(Br)cc2)CCCC1 24806536 NUWPCAQVBOKXPA-UHFFFAOYSA-N 443.385 4.975 0 40 IJAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccco1)Nc1ccc(Cl)c(Cl)c1 27020343 GWUCOYGFMHFCLQ-QGZVFWFLSA-N 444.274 4.583 0 40 IJAB COc1ccc([C@H](CNC(=O)c2cc3ccccc3oc2=O)c2c[nH]c3ccccc23)cc1 27746306 BBEIZUQHNGWGRR-QFIPXVFZSA-N 438.483 4.845 0 40 IJAB COc1ccccc1[C@@H](CNC(=O)c1oc2ccc(Br)cc2c1C)N(C)C 28232062 IHRBJTQXHUFEDX-QGZVFWFLSA-N 431.330 4.545 0 40 IJAB O=C(CSc1nnc(-c2ccco2)o1)N1CCc2sccc2[C@H]1c1cccs1 29350771 UEUJWGBTRBTNPT-KRWDZBQOSA-N 429.548 4.719 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCc3nc(-c4ccsc4)no3)sc2C)cc1 32768171 FHUPOUODJRFPCU-UHFFFAOYSA-N 426.523 4.810 0 40 IJAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33160164 KXXUQAHDBUZXQH-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB CCn1c(SCc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 33746863 BWVZFDPEAJLJHF-CQSZACIVSA-N 445.386 4.844 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CNc3ccccc3Br)C2=O)cc1 34201466 VQUOBFXGTNHICE-BOPFTXTBSA-N 433.327 4.954 0 40 IJAB CCc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 35897846 VKKGASBUOOQNLP-OHQAAIJDSA-N 439.533 4.616 0 40 IJAB CCc1nc2ccc(C(=O)N3CCC(N4c5ccccc5C[C@@H]4C)CC3)cc2nc1CC 40135625 XZODAMOMETWBGD-SFHVURJKSA-N 428.580 4.810 0 40 IJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 44880079 VWKUGJZMMLATPP-LJQANCHMSA-N 439.002 4.634 0 40 IJAB CCOc1ccc(CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OCC 44905201 ZOTPOBQQQYHBCU-UHFFFAOYSA-N 444.575 4.972 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 57428640 QSIOTFXOXRVXSK-OAHLLOKOSA-N 445.585 4.778 0 40 IJAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1)c1ccccc1 57487391 UMDKKLRYCIFFKR-UHFFFAOYSA-N 435.574 4.901 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c(C)c1 57488526 RGPXMIRIZGFYAY-HZPDHXFCSA-N 441.622 4.661 0 40 IJAB COc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)c1 72358973 BIOVVGNACFUAST-LJQANCHMSA-N 426.520 4.582 0 40 IJAB O=C(CC1CCCC1)N1CC[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72371408 ZDKAOSXDAPHBFD-KRWDZBQOSA-N 435.490 4.946 0 40 IJAB CN(c1ccccc1)c1ccccc1NC(=O)N1CCOC[C@H]1C[C@H](O)c1ccccc1 89365551 RMADWURTQDKHAY-RDGATRHJSA-N 431.536 4.811 0 40 IJAB COc1ccc(NC(=O)c2ccc(Cn3ncc(Br)c3C3CC3)cc2)cc1 89444354 QGGRDFCRFWOKNT-UHFFFAOYSA-N 426.314 4.832 0 40 IJAB COC(=O)c1nc(NC(=O)[C@H](C)c2ccc(C[C@@H]3CCCC3=O)cc2)sc1C(C)C 95473676 LQMCVQGZACFFIG-PBHICJAKSA-N 428.554 4.707 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc(Cl)cc3c2OCOC3)S1 96116682 NZFNCZMJHHAUTC-KSSFIOAISA-N 449.960 4.713 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(OC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 100744334 AHBMUDLOQLFHKT-UPRAQXHNSA-N 442.309 4.594 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(OC)c(OC)c2)c1[C@H]1C(=O)Nc2c(Cl)cccc21 101648645 JBKWMWWADCKOAX-SFHVURJKSA-N 440.883 4.531 0 40 IJAB O=C(Oc1ccccc1/C=c1\sc2nc3ccccc3n2c1=O)c1cccc2ccccc12 109391572 BWFVJEAUGSXEHD-JLPGSUDCSA-N 448.503 4.829 0 40 IJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5 118936462 XCHXXLHWYKBVFJ-BCFKDFHZSA-N 446.628 4.544 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1 206839815 PNJNJKCMRVWGGA-LJQANCHMSA-N 429.476 4.527 0 40 IJAB CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220733211 VPQUUPQWOKSWSH-QGZVFWFLSA-N 433.332 4.624 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223107433 BBKNQEJGFJLGOG-XMMPIXPASA-N 442.625 4.688 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 223434066 UKJWMTOUBVDHDH-QFIPXVFZSA-N 428.548 4.543 0 40 IJAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223470688 DMEPLAPLYYRZFR-DHIUTWEWSA-N 429.524 4.579 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 224216672 WXNUAUCEIDSXOF-INIZCTEOSA-N 434.989 4.568 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C 224273359 AGZJGFOCOKLCDT-SFHVURJKSA-N 438.549 4.604 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(C(C)C)cc3)c2)cc1 224278080 WIONUVZMKSUSED-UHFFFAOYSA-N 438.549 4.896 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 225157531 PGRRSFJMVXVVQI-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl 225575338 ARBNRQNJJHOCDJ-MRXNPFEDSA-N 436.980 4.654 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 225634661 BOIPNXDDELFSOB-VGSWGCGISA-N 430.976 4.613 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)c1 225642237 CJIWJWLYQDKPIX-DNQXCXABSA-N 447.608 4.774 0 40 IJAB O=C(CCc1nc(-c2cccc3ccccc23)no1)N1CCN(c2cccc(Cl)c2)CC1 225829591 BXWUFOYQVMHJBU-UHFFFAOYSA-N 446.938 4.825 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 239402956 RIPKCRCUFJSKKD-VXOZGMPSSA-N 442.552 4.707 0 40 IJAB endogenous,in-man COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4cccc(CN5CCCC5=O)c4)C[C@@H]32)cc1 257247412 IYYDDNAAZTZUQZ-QIGHUWCUSA-N 446.591 4.549 0 40 IJAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3cc(C)no3)CC2)no1 257269599 MQPUHGUJYOOXEP-QAQDUYKDSA-N 437.544 4.818 0 40 IJAB CC(C)COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408638820 DOVJKFPPCQURSE-HXUWFJFHSA-N 430.504 4.644 0 40 IJAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)CC2=O)cc1 408653886 FNRAQZAGZPWMFV-IBGZPJMESA-N 429.516 4.980 0 40 IJAB Cc1cc(C)cc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c1 409023734 DRWITAVNRBBUNV-UHFFFAOYSA-N 426.582 4.505 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccco1 409338130 DORCYJNAJTXTGM-UHFFFAOYSA-N 435.347 4.668 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 409358377 FJBHPIAHOCSKTE-UHFFFAOYSA-N 433.002 4.941 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 409393465 WVQPGPZQLDVNMT-OAHLLOKOSA-N 441.380 4.650 0 40 IJAB Cc1ccccc1[C@H]1CCN(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)C1 508288686 MYZRAAGKIIQSNJ-QHCPKHFHSA-N 427.548 4.989 0 40 IJAB Cc1ccc(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3)CC2)cc1 643570914 YHUACWMXEKNSIV-UHFFFAOYSA-N 434.624 4.884 0 40 IJAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 687837 JIYLOJKPBIZIPX-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1cc(Br)c(NC(=O)COc2ccc(C)cc2)c(Br)c1 716805 SFEULFALFKDHTI-UHFFFAOYSA-N 429.108 4.546 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 986432 IPONNFLZKWRNDR-UHFFFAOYSA-N 439.375 4.512 0 40 IJAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Br)sc(C)c1C 1102456 OCAVTIUDXXDUPY-UHFFFAOYSA-N 432.723 4.585 0 40 IJAB COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(SC3=NCCS3)n2)cc1 1261536 QOJBVOYDCRWQPN-UHFFFAOYSA-N 440.554 4.571 0 40 IJAB aggregator COc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccn2)c1 1362506 PIDSCYOKFXQQMB-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2c1=O 1448165 XKLOVVIYODCYRC-UHFFFAOYSA-N 430.412 4.725 0 40 IJAB biogenic CC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2120326 ZGGJDTHFRBNHFD-FQEVSTJZSA-N 447.487 4.735 0 40 IJAB biogenic CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1Cl)C(F)(F)F 2306262 ACRFUPJWBLIXNF-KRWDZBQOSA-N 435.229 4.657 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2310299 ZWTCZQVDMNQUBP-TWKFVSLJSA-N 441.572 4.581 0 40 IJAB CSc1nc(NC[C@H](C)O)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2402745 UINUNSHWJNARAH-NSHDSACASA-N 432.615 4.729 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1Cc1ccco1 2404004 HGXHYNZWJJETEE-LJQANCHMSA-N 436.261 4.894 0 40 IJAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccccc1F 2590160 GENURJZTJFHCHC-UHFFFAOYSA-N 425.451 4.962 0 40 IJAB C[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2649724 DVHMVMBTKQSWIM-SNVBAGLBSA-N 433.835 4.954 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccccc1F 2890300 GYDSTGAGVKRUAT-OAQYLSRUSA-N 442.918 4.863 0 40 IJAB Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)C(C)C)cc1 3309964 MYBZVPUOBZDBMY-SANMLTNESA-N 441.527 4.747 0 40 IJAB CCc1c(C)sc2nc(-c3ccc(C(=O)Nc4ccc(NC(C)=O)cc4)cc3)[nH]c(=O)c12 3353867 WIWVQBHAHBDMCS-UHFFFAOYSA-N 446.532 4.733 0 40 IJAB COc1ccc(CN(C)C(=O)c2ccc(OCc3cn4cccc(C)c4n3)cc2)c(OC)c1 8725506 NCULWRBTIDPMDN-UHFFFAOYSA-N 445.519 4.511 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4CCCC[C@@H]4C)ccc3c2=O)c1 8763873 WGWDTMBBGUPPEA-VQTJNVASSA-N 437.536 4.816 0 40 IJAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(OCCC)c(C)c3)ccc21 8840788 ZPHCZXPBRADGBY-UHFFFAOYSA-N 430.570 4.664 0 40 IJAB CCc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8851963 ZKOADMOPOWYBCO-UHFFFAOYSA-N 429.542 4.757 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)o3)[C@@H](c3ccco3)C2)cc1 8862280 MWTCYQFSYHKLNA-LJQANCHMSA-N 445.504 4.503 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(CC)ccc3o2)sc2c1CCCC2 8917646 KOZRWULJYBQJNI-UHFFFAOYSA-N 425.506 4.725 0 40 IJAB NC(=O)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 9120686 SJTQAOSBUIHKGN-UHFFFAOYSA-N 442.544 4.552 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ncc(Cl)cc1Cl 9127510 YWRRPNRLFXSGLV-UHFFFAOYSA-N 438.315 4.852 0 40 IJAB CC/C(Nc1cccc(C(F)(F)F)c1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 9466025 DMOLIZNXMUOSAL-FOCLMDBBSA-N 437.805 4.718 0 40 IJAB Cc1cc(C(=O)CSc2nnc(C(F)(F)F)n2C)c(C)n1Cc1ccccc1Cl 9663293 MZKXHICBJMWEPS-UHFFFAOYSA-N 442.894 4.929 0 40 IJAB CCS(=O)(=O)c1cccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 9707715 OFJDJCMBCWIGDX-UHFFFAOYSA-N 438.530 4.715 0 40 IJAB COc1ccc(NCc2nn3cc(-c4ccc(OC)c(OC)c4)c4c3n2CCCC4)cc1 9715202 ZHNQUAXTUBQZOP-UHFFFAOYSA-N 432.524 4.777 0 40 IJAB COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc(C)cc3Br)CC2)cc1 9984432 QYXBQUCVJZQAJV-JXMROGBWSA-N 442.353 4.901 0 40 IJAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2CCCC[C@H]2C1)c1ccc(F)cc1 10025520 QYKZLWWDIYYMQY-KHOMTPLRSA-N 447.554 4.687 0 40 IJAB CN(C)CCNC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 10312748 PQJILOFUHVWIDY-UHFFFAOYSA-N 446.334 4.797 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1C 12637171 RONUNYYRNPPGDW-HXUWFJFHSA-N 440.544 4.597 0 40 IJAB CC[C@H](NC(=O)Cn1c(S)nnc1-c1ccc(C)cc1)c1ccc(Br)cc1 12794161 UXABDIPCXIUVRG-KRWDZBQOSA-N 445.386 4.572 0 40 IJAB CCC(CC)N(C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(OC)c(OC)c1 12879738 FVCDBNIRYJWHSJ-LJQANCHMSA-N 429.586 4.563 0 40 IJAB COc1ccc(-c2nc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cs2)cc1OC 12973880 NRKQHSTXTVRZCZ-LJQANCHMSA-N 438.549 4.936 0 40 IJAB CCCOc1c(Cl)cc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1OCC 14020079 PVFDZYMFLLINTR-UHFFFAOYSA-N 441.919 4.768 0 40 IJAB Cc1ccccc1-n1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2ccccc2c1=O 14201057 XUYIALKNFGEVML-JOCHJYFZSA-N 429.545 4.616 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Oc1ccccc1)c1ccc(F)cc1 14399863 LADFYHCPGMIFQJ-UHFFFAOYSA-N 442.512 4.803 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(Cl)ccc1Cl 14427227 DRQLKCQHUDMECR-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 14906583 BMNLAYVOHZFMTL-UHFFFAOYSA-N 449.557 4.792 0 40 IJAB Cc1cc(C)c(NC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 15391052 SWOHBVNZJBTFFM-LJQANCHMSA-N 434.989 4.837 0 40 IJAB CCNc1nnc(S[C@@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)s1 15513112 YTWLYUCPPFQRKT-NSHDSACASA-N 428.539 4.997 0 40 IJAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cccc(OCc2ccccc2)c1 16010501 BUCAWMMYBSQRAB-UHFFFAOYSA-N 446.547 4.610 0 40 IJAB COC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1Cl 16194048 NWYAFNXZIXYAFB-BWWMBTDCSA-N 443.886 4.523 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1nnc(-c2cccs2)o1 17665757 JQKUPMACKQVBCS-UONOGXRCSA-N 440.550 4.540 0 40 IJAB Cc1cnccc1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)C1 19239417 MLVLJCPNYRYWQW-VDZJLULYSA-N 449.521 4.724 0 40 IJAB O=C(c1cc2c(F)cccc2[nH]1)N1CCC[C@@H]1c1nnc(-c2nccc3ccccc23)o1 19376458 QFELQPNZAPAJQV-HXUWFJFHSA-N 427.439 4.883 0 40 IJAB COc1ccc(CC(=O)NCc2ccc(-c3nc(C)ncc3-c3cc(C)no3)cc2)cc1C 19571274 WIGLRYDGZKHAMD-UHFFFAOYSA-N 442.519 4.591 0 40 IJAB Cc1nc(C)c(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)s1 19689359 FCUMEMLFCANBJA-SFHVURJKSA-N 441.988 4.914 0 40 IJAB COc1cccc(-c2cc3nc(SCCN4CCCC4)n(C4CC4)c(=O)c3s2)c1 19797154 AJMVYDIURQZFSI-UHFFFAOYSA-N 427.595 4.656 0 40 IJAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(CN2CCCC2=O)cc1 20107503 XUIRJCBAQYVQBL-UHFFFAOYSA-N 437.392 4.779 0 40 IJAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc2c(ccc3ccccc32)o1 20459725 BSMROPYCHPYHNM-UHFFFAOYSA-N 438.505 4.534 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCCC3)no2)cc1 21805281 PMGPBHHUTNYCSJ-QFIPXVFZSA-N 439.943 4.961 0 40 IJAB CCc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 22347123 WSAVLDDTPMFXST-RUZDIDTESA-N 448.588 4.638 0 40 IJAB O=C(COc1ccc2ccccc2c1)NC[C@@H](c1cccnc1)N1CCc2ccccc2C1 22906624 FOJOUMBOEOAYJY-MHZLTWQESA-N 437.543 4.529 0 40 IJAB CN(Cc1ccc(C(F)(F)F)cc1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 23384823 IHTYZLVBHRRQHU-QHCPKHFHSA-N 441.453 4.715 0 40 IJAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(C)cc1 24040827 FOLPWRNYWYVTBC-OAQYLSRUSA-N 434.989 4.704 0 40 IJAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CCCN(C(=O)c2ccco2)C1 25325047 WDCQCTMEKBRVHF-IFMALSPDSA-N 441.531 4.561 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116409 UJFGSNNYYSHJSF-UHFFFAOYSA-N 432.611 4.706 0 40 IJAB O=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1 29253078 OXVOWWITFVVOLB-UHFFFAOYSA-N 449.348 4.643 0 40 IJAB O=C(COc1ccc(Br)cc1F)N1CCC[C@@H](c2nc3ccccc3o2)C1 31129088 FTKCYKLYUFONFN-CYBMUJFWSA-N 433.277 4.514 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)c1 33389342 CDMJIAZQDUPBKQ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 35684733 MLMPAKUCJOCZMN-KRWDZBQOSA-N 446.385 4.629 0 40 IJAB Cc1nn([C@H](C)c2nn3c(-c4cc(Cl)ccc4F)nnc3s2)cc1Br 36359954 OKUNXQVWZMZHRF-MRVPVSSYSA-N 441.717 4.522 0 40 IJAB Cc1ccc2c(Nc3ccc(I)cc3)c(C(=O)OC(C)C)cnc2n1 49004514 QJRICNLOEUUNBA-UHFFFAOYSA-N 447.276 4.852 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@@H](C)c2cccc(Cl)c2)cc1 57322917 WTLOEACESGKXIW-INIZCTEOSA-N 437.927 4.890 0 40 IJAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Cl 57327538 WGKQKGYZJJCPJD-UHFFFAOYSA-N 436.924 4.656 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2ncnc3c(-c4cccc(C)c4)c[nH]c23)c1 71328136 XMUKBRTXHGGXBB-UHFFFAOYSA-N 434.521 4.681 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 72328717 BUJXUBULGGJUBD-UHFFFAOYSA-N 438.959 4.708 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2cc3ccccc3o2)C1 72344832 WXDLILUMUVZNAW-NRFANRHFSA-N 428.536 4.808 0 40 IJAB CN(CCc1ccccc1)C(=O)c1cccc(-c2ccc(C[C@@H]3CCCNC3=O)cc2)c1 72356296 GMFLIPBXDFQLCO-VWLOTQADSA-N 426.560 4.737 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](c2cncc(-c3cccc(Cl)c3)n2)C1 72359489 FVRYFFGKEWPAEC-INIZCTEOSA-N 431.920 4.504 0 40 IJAB C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1CC[C@@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 95995160 UUAPHMQOSYIGMQ-BFYDXBDKSA-N 428.495 4.646 0 40 IJAB CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCC)cc2)c(O)c2ccccc21 100673396 XKLQBWMCEBUCRR-UHFFFAOYSA-N 436.508 4.716 0 40 IJAB Cc1ccccc1[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccccc1 216250174 TYRBGYGESPRHGV-NRFANRHFSA-N 428.941 4.539 0 40 IJAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 219109749 AJHNGJFYCPVDOE-RTWAWAEBSA-N 437.005 4.769 0 40 IJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 219343593 SUKBLDYGGJHMTA-OAQYLSRUSA-N 431.492 4.714 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 222607134 QUJYOIRCUQRMFR-URXFXBBRSA-N 438.612 4.755 0 40 IJAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 223005636 MOJYERWAOXKFDL-UHFFFAOYSA-N 435.933 4.637 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 223040466 AQHRVZAOHWHWHJ-LJQANCHMSA-N 430.589 4.701 0 40 IJAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225041402 CVPYZBWLIRRSLK-GOSISDBHSA-N 433.017 4.808 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1cccc(N2CCCC2=O)c1 225381576 QWIJRQVNGWSHJQ-JWGURIENSA-N 445.544 4.593 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 225418176 IIWRPFASTNCETR-QFIPXVFZSA-N 430.976 4.615 0 40 IJAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Cl)s1)Nc1ccccc1 225521104 PKBUTRFHABKWKF-WOJBJXKFSA-N 442.997 4.798 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1 225549249 RGCSVGIWXKXGMH-SFHVURJKSA-N 445.003 4.958 0 40 IJAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225582961 MOPKTAHPAAGPPN-UHFFFAOYSA-N 440.950 4.502 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1 226008744 JPRIVUIJAHUHNY-RTBURBONSA-N 444.693 4.958 0 40 IJAB Cc1c(C(=O)N2CCO[C@H](c3cccc(Nc4ccc(F)cn4)n3)C2)[nH]c2ccc(F)cc12 257283095 OWTCNXJRMBLAHB-FQEVSTJZSA-N 449.461 4.502 0 40 IJAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n(-c2ccccc2)c1C 260917941 KDYJOLPFDJPXCL-IEZKXTBUSA-N 446.620 4.949 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)c2)c(C)c1 408642901 PREHCIGNQUHADU-NRFANRHFSA-N 441.531 4.856 0 40 IJAB Cc1cccc(N(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 408678189 GXHPCGYUTPZRGE-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(F)c(F)c1)c1cn(CC(C)C)c3cccc(c13)N2 524734443 FITJVTSKRZPUPC-QFIPXVFZSA-N 435.474 4.776 0 40 IJAB Cc1ccnc(-c2cccc(NC(=O)c3cc(-c4ccccc4)nc4c3c(C)nn4C)c2)n1 604254870 DKQUTIFJZCTTKG-UHFFFAOYSA-N 434.503 4.961 0 40 IJAB O=C1NCCCc2ccccc2CN(C(=O)c2cccc(Cl)c2)CCOc2ccccc21 643562247 NEFYYQQIZOXDCJ-UHFFFAOYSA-N 448.950 4.737 0 40 IJAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)C3CCCCCC3)CC2)C(=O)N1 643571426 MARVPTWQHYSUCJ-OAQYLSRUSA-N 440.628 4.876 0 40 IJAB COc1ccccc1CCC(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2C(C)C 643575485 GMXNLAOYNOEJDY-RPWUZVMVSA-N 435.612 4.714 0 40 IJAB COc1ccccc1-n1c(SC)nc2c(sc(=S)n2CCc2ccccc2)c1=O 756683 YFFJHXRUIYSXCC-UHFFFAOYSA-N 441.603 4.951 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1 1223769 LRNZBVVZOXUMPU-UHFFFAOYSA-N 446.532 4.688 0 40 IJAB COc1cc(C(=O)Oc2c(-c3ccccc3)oc3ccccc3c2=O)cc(OC)c1OC 1788376 DVZRCOILAPCLHQ-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 2395183 WPNKAHZXFWTDHM-UHFFFAOYSA-N 438.484 4.712 0 40 IJAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(F)cc2)s1 2428336 DWUVKDQBLKAGLM-LJQANCHMSA-N 435.480 4.732 0 40 IJAB CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 6190561 HSZRGDPKGPXDNY-VWLOTQADSA-N 439.559 4.552 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)cc1 8680901 LIUBRVKLSBHUPW-FQEVSTJZSA-N 436.537 4.749 0 40 IJAB aggregator CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 8923061 WQQVKFPICOCJQL-SANMLTNESA-N 449.934 4.789 0 40 IJAB Cc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)n1 9010790 BNQMMCSXRWNKMZ-UHFFFAOYSA-N 430.489 4.689 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccccc1C)S2 9295005 NGCYFWLHSCUHFM-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB Cc1c(C)n(Cc2ccncc2)c2ncn3nc(-c4ccccc4Br)nc3c12 9306126 WGUVNZCEBNOOGI-UHFFFAOYSA-N 433.313 4.569 0 40 IJAB CCOC(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1)n2CC 9403726 ZPKJPSUBRFLTHS-HNNXBMFYSA-N 439.537 4.555 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)Nc4ccccc4N4CCOCC4)cc3)o2)cc1 9414938 SSYQRZFQFVCQMV-UHFFFAOYSA-N 440.503 4.801 0 40 IJAB CCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2OC)cc1 9712812 AGOBYBFYWILNLE-UHFFFAOYSA-N 435.528 4.651 0 40 IJAB O=c1nc(SCc2ccc(Cl)cc2Cl)c2c(n1C[C@H]1CCCO1)CCCC2 10255571 MGFHRRNLMZHRDC-OAHLLOKOSA-N 425.381 4.900 0 40 IJAB O=C(OCc1c(F)cccc1Cl)c1ccccc1-n1ncc(Cl)c(Cl)c1=O 11091335 UOANPMYGRPZWKQ-UHFFFAOYSA-N 427.646 4.689 0 40 IJAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1 11196736 CWZSVBJVDSVPRY-UHFFFAOYSA-N 444.560 4.660 0 40 IJAB CN(C(=O)c1ccccc1NC(=O)CCC(=O)OCCc1ccccc1)C1CCCCC1 12137540 QAHCIGNPRPPVBE-UHFFFAOYSA-N 436.552 4.596 0 40 IJAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NC[C@@H](c3ccco3)N(C)C)cc12 12785665 OFBUDCHHWVPOCO-KRWDZBQOSA-N 428.945 4.675 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cc(C)ccc1C)CC2 12978559 CNHXNSQNZNZJGO-HHHXNRCGSA-N 430.548 4.907 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3Br)n[nH]2)cc1 13163573 CYVMLMBANIHOJH-GFCCVEGCSA-N 445.342 4.556 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cccc(C)c2C)cc1 13674835 IDFLTZSFATZCPG-UHFFFAOYSA-N 448.588 4.787 0 40 IJAB CSc1nc(NC[C@H](C)O)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 13805688 DARMNZTUMUUUMO-LBPRGKRZSA-N 446.642 4.804 0 40 IJAB Cc1ccc(-c2nnc(Sc3c(O)cc(N4CCN(C)CC4)c4ccccc34)n2C)cc1 15108617 CVAPSVYDLWZVCF-UHFFFAOYSA-N 445.592 4.552 0 40 IJAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)NCc1cccs1 15673529 GRMHWDCGUKTXMK-ROUUACIJSA-N 441.622 4.503 0 40 IJAB biogenic,in-vitro Cc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)Nc3ccc(Cl)cc3)n2)cc1 15675804 ZFVNNFWSOLGIQZ-IBGZPJMESA-N 434.887 4.753 0 40 IJAB biogenic,in-vitro COc1ccc(OCC(=O)N(C)[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1 15835489 WJIBGQGZUDPSIU-AREMUKBSSA-N 430.504 4.812 0 40 IJAB Cc1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1 16645198 KWTNLFFZYXDUKR-UHFFFAOYSA-N 444.556 4.808 0 40 IJAB Cc1[nH]c(NC(=N)Nc2ccc(Oc3ccccc3)cc2)nc(=O)c1Cc1ccccc1 17094435 WYKINCLQPGQKCC-UHFFFAOYSA-N 425.492 4.920 0 40 IJAB O=C(NCCc1c[nH]c2ccccc12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 17097449 AYKGOBCOXKWXRI-UHFFFAOYSA-N 431.446 4.788 0 40 IJAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3O)nc2c1 17098407 GNCRXJKASULXJY-SOFGYWHQSA-N 433.489 4.937 0 40 IJAB COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C 17207488 QSGPRVSXGIVMHG-UHFFFAOYSA-N 448.548 4.668 0 40 IJAB O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1)[C@@H]1CCCO1 19400530 KMZXNDXAHDIQCF-BULFRSBZSA-N 448.394 4.637 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cccc(OC)c2)C1 19591193 HDCKFSMSLDCCGJ-NDEPHWFRSA-N 442.559 4.573 0 40 IJAB CC(C)c1cc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)[nH]n1 19694298 DHKBEQLDQSJANM-NRFANRHFSA-N 436.535 4.563 0 40 IJAB CC(=O)N1CCO[C@H](c2c(C(=O)N3CCC(C(C)(C)C)CC3)sc3ccccc23)C1 19696704 RJYUJYPHMPUPEW-IBGZPJMESA-N 428.598 4.719 0 40 IJAB O=C(c1ccccc1)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1 19744846 VWKZOEDNMXIVMP-UHFFFAOYSA-N 429.499 4.729 0 40 IJAB COc1ccc(-c2nnc(CSc3nnc(-c4ccccc4Cl)o3)o2)cc1OC 19928111 ZJBHJCXRSMDFQA-UHFFFAOYSA-N 430.873 4.750 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)C2CCCCC2)cc1 20010473 BAENSLZWLCPNMO-GOSISDBHSA-N 449.016 4.849 0 40 IJAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCN(C/C=C/c2ccccc2)CC1 20457378 ARUVLLIGUYAGEV-RMKNXTFCSA-N 437.587 4.721 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 22537764 SPDVXFVUPGEUQA-OAQYLSRUSA-N 442.625 4.596 0 40 IJAB CN1C(=O)c2ccc(NC(=O)N[C@@H](c3ccccc3)c3cc4ccccc4o3)cc2C1=O 24831346 XUPPXCAEDGHKLZ-QFIPXVFZSA-N 425.444 4.570 0 40 IJAB C[C@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 24850627 AJGGIFIFXREVTI-KRWDZBQOSA-N 442.544 4.758 0 40 IJAB O=C(CNc1cccc(I)c1)Nc1ccccc1SC(F)F 26782281 MMCPOIXOHBDMSH-UHFFFAOYSA-N 434.249 4.657 0 40 IJAB O=S(=O)(Nc1cccc2cnccc12)c1cc(Br)ccc1Br 28047656 FEGHAYTYBOWOEA-UHFFFAOYSA-N 442.132 4.561 0 40 IJAB CC(C)C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccccc1 30835538 KJSRDEHNPAVBJI-QHCPKHFHSA-N 428.598 4.520 0 40 IJAB O=C(Cn1ccc(C(F)(F)F)n1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 32750595 HTHSLWFIAZMSSR-MRXNPFEDSA-N 446.860 4.985 0 40 IJAB O=C(CSc1nc(COc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCO2 35292052 KWUFDAPVCXBUMD-UHFFFAOYSA-N 445.500 4.668 0 40 IJAB COc1ccc(NC(C)=O)cc1NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21 40287564 XNVBHHCVGUSHPS-UHFFFAOYSA-N 443.503 4.826 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1N1CCCC1=O 44902077 ZYMQYNOSDMSWGB-UHFFFAOYSA-N 432.851 4.595 0 40 IJAB CN(C[C@H]1CCCN(C(=O)CCc2ccc(-c3ccccc3)o2)C1)C(=O)OC(C)(C)C 48302988 MZLVVQYFJVQJRR-LJQANCHMSA-N 426.557 4.985 0 40 IJAB CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N(C(=O)OC(C)(C)C)C1CC1 72215422 KGJPCLVVAMGIRM-UHFFFAOYSA-N 433.549 4.863 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc3[nH]ccc3c2)C12CCCCC2 72324826 ABDZCHRPHSMXTE-HSZRJFAPSA-N 431.536 4.695 0 40 IJAB biogenic CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@H](C)n4ccnc4)C3)noc2n1 72390249 WOUSWVCNXIZIKG-UONOGXRCSA-N 435.450 4.529 0 40 IJAB CN1C(=O)CCN(Cc2ncc(-c3ccccc3Br)o2)c2ccc(F)cc21 78969306 STIYMXPLDCWZHW-UHFFFAOYSA-N 430.277 4.616 0 40 IJAB Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](CC(C)C)c1nnc2ccccn12 96117423 AHEHEHDIQCFPSX-IBGZPJMESA-N 436.947 4.527 0 40 IJAB Cc1ccc(N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1 219859573 MFLDHBPFRKOXHH-UHFFFAOYSA-N 431.502 4.579 0 40 IJAB CCc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 220270652 YPHGUVHPRBKNDV-LBPRGKRZSA-N 448.894 4.714 0 40 IJAB CCc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1 220279383 XWFMSMYOPVBVOK-SFHVURJKSA-N 438.549 4.835 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 223222730 HPEQKEXJSJWEBJ-LJQANCHMSA-N 430.976 4.669 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 223360305 NTTJVCZLSJTGIL-HXUWFJFHSA-N 430.976 4.749 0 40 IJAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1 223853605 TVBJUNUIWHWSCD-NCJDQSJGSA-N 448.519 4.644 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COCc1ccccc1 224354990 GQSSSMAJZHQSMZ-UHFFFAOYSA-N 434.511 4.514 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 224726738 CKXFXBLMMJYYCI-QHCPKHFHSA-N 445.003 4.915 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)C)cc1 224803735 RMGHQQRQQPDFJX-SFHVURJKSA-N 430.976 4.786 0 40 IJAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H](CC(C)C)c3ccc(OC)cc3)ccc21 225729509 DYXGPDGBYBCTSG-LJQANCHMSA-N 448.610 4.547 0 40 IJAB Cc1cccc(-c2nc3sc(=Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=O)n3n2)c1 254589703 QDJZGRRTTGUNLT-UHFFFAOYSA-N 447.604 4.975 0 40 IJAB c1ccc(COc2ccccc2CN2CCOC[C@H](Cc3ccc4ncccc4c3)C2)nc1 257222347 DSXYWFBYFQCRCP-HSZRJFAPSA-N 439.559 4.900 0 40 IJAB O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)[C@@H](c2cccc(F)c2)CN1 257224724 FDBJTMWHKMVJBT-HSZRJFAPSA-N 434.555 4.550 0 40 IJAB Cc1nc2ccc(C(=O)N3CCO[C@@H](c4cccc(Cc5ccc(F)cc5)n4)C3)cc2s1 257250662 JNLORTBPABPHRN-HSZRJFAPSA-N 447.535 4.943 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(=O)NC(C)C)CCN(C(=O)[C@H]2C[C@H]2C)CC1 257260180 LBQWZXAUCXQDJO-BWKNWUBXSA-N 432.608 4.994 0 40 IJAB CCOc1ccc(Cl)cc1S(=O)(=O)N1c2ccc(Br)cc2C[C@H]1C 260736918 JIWCNBGPQTUGKU-LLVKDONJSA-N 430.751 4.641 0 40 IJAB Cc1ccccc1C(=O)N1CCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 1189164923 JXUVEAAONUOQGV-UHFFFAOYSA-N 429.520 4.564 0 40 IJAB O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1 1633692924 BLGKBUGHDHYAAE-UHFFFAOYSA-N 427.291 4.847 0 40 IJAB COc1ccc(CCNC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc1OC 643341 LBKXLRRTHGFYAC-UHFFFAOYSA-N 448.997 4.932 0 40 IJAB O=C(CSc1nnc(COc2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 702815 PRNGTENCMFKAGA-UHFFFAOYSA-N 445.500 4.550 0 40 IJAB COc1ccc2nc(NC(=O)CSc3ccc(-c4nc5ccccc5[nH]4)cn3)sc2c1 1329674 OZAKKDMNNONAGO-UHFFFAOYSA-N 447.545 4.974 0 40 IJAB CCOC(=O)c1c(NC(=O)CN2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2cc(C)ccc2n1C 5489044 SMKZYIYUHJGHAD-GKVSMKOHSA-N 425.573 4.503 0 40 IJAB COc1ccccc1Cn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 8586967 BKJRSANPIJHPQH-IBGZPJMESA-N 427.504 4.622 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc21 8671590 LPHZQKMYLPRSMD-NSHDSACASA-N 425.341 4.504 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN4CCCC[C@@H]4C)ccc3c2=O)c1 8763874 WGWDTMBBGUPPEA-PMACEKPBSA-N 437.536 4.816 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1 9199974 FIUJIFXEXOTHNT-UHFFFAOYSA-N 431.517 4.989 0 40 IJAB Cc1nnsc1C(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 9250886 XUQBEJSCXOZBSK-UHFFFAOYSA-N 442.294 4.839 0 40 IJAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCC(=O)O)c1 9614592 HPDWGMUTNJVUJT-RUZDIDTESA-N 426.472 4.863 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C 10026726 WVPDFFWLBGLQDS-UHFFFAOYSA-N 430.556 4.868 0 40 IJAB CCOCCCn1c(SCC(=O)Nc2cccc(C(C)C)c2)nc2ccccc2c1=O 10137637 WTTQNOJQHACMQJ-UHFFFAOYSA-N 439.581 4.677 0 40 IJAB O=C(Nc1ccc(F)c(Cl)c1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 10188118 JETPAVWTGBAKMF-UHFFFAOYSA-N 425.822 4.629 0 40 IJAB COc1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 10233047 HKWMSNHEDDEFGQ-GOSISDBHSA-N 438.892 4.970 0 40 IJAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 10330414 FHBBOJHDGNFERR-LJQANCHMSA-N 438.549 4.889 0 40 IJAB O=c1cc(-c2ccccc2)nc(SCc2nc(-c3cccc(Br)c3)no2)[nH]1 12414996 SOWPPNUWUPGEBI-UHFFFAOYSA-N 441.310 4.542 0 40 IJAB Cc1cccc(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccccc3Cl)o2)c1C 12755452 MNRCTJXIKZXGRJ-UHFFFAOYSA-N 425.916 4.642 0 40 IJAB COc1ccccc1[C@@H](CNC(=O)Cc1csc(-c2ccc(C)cc2C)n1)N1CCCC1 12767279 NUNGJYARUYQINM-HSZRJFAPSA-N 449.620 4.931 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC[C@@H](c3ccco3)N(C)C)cc12 12776558 YVNFPQMYJBCDPQ-SFHVURJKSA-N 442.972 4.734 0 40 IJAB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)c1ccc(OC)cc1OC 12862327 PRLICLKVJOQTML-CVJWPJSTSA-N 439.552 4.611 0 40 IJAB biogenic C[C@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 12867420 RNOYJOJCIVFFEG-BCHFMIIMSA-N 447.966 4.795 0 40 IJAB biogenic Cc1cc(C)c(NC(=O)CCCS[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 13023875 HLTCSMGDDDOHQO-GOSISDBHSA-N 442.581 4.862 0 40 IJAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N(C)Cc2c(F)cccc2Cl)c1 14128658 JWAVHJWBJLCOGH-UHFFFAOYSA-N 441.886 4.756 0 40 IJAB CCOc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc(OCC)c1OCC 15950023 JFLIXOIYRSLANS-UHFFFAOYSA-N 446.975 4.807 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)Nc1nc2ccc(NC(C)=O)cc2s1 16321409 YTSNDOKUPUZZAQ-FPYGCLRLSA-N 446.326 4.678 0 40 IJAB CCOc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(OC)c4)csc3n2)cc1 16838859 BVWDYSCRTAVDFH-UHFFFAOYSA-N 437.521 4.660 0 40 IJAB CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cccnc3)cc2N1 19083306 YFTJPZWLDCKEMU-OKZBNKHCSA-N 435.494 4.979 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 19448735 ZSVUXXMEOFYKOD-SKCUWOTOSA-N 445.607 4.781 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(-c3ccc(CO)o3)cc2)cc(OCC)c1OCC 20143426 RFGSIXVUXWYCJB-UHFFFAOYSA-N 425.481 4.887 0 40 IJAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nn3cnnc3s2)c1 21123984 PSMPZYWPLKPHEX-AATRIKPKSA-N 446.319 4.820 0 40 IJAB Cc1nc(COc2ccccc2C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)no1 21441982 HGXWEHMWNYTGEK-UHFFFAOYSA-N 440.912 4.910 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 22308233 OSMXAVJKKWZQIT-IBGZPJMESA-N 440.540 4.515 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 22308684 ZVXAELPRRNGNNL-IBGZPJMESA-N 440.540 4.515 0 40 IJAB NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1 23009515 MKSDADXUQYLUCP-UHFFFAOYSA-N 440.956 4.805 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3C(C)C)cc2C)CC1 24675536 YGFLXRSTOAFCKO-UHFFFAOYSA-N 449.574 4.837 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 27245237 KRWGZFNTSGFWCT-OAHLLOKOSA-N 441.890 4.933 0 40 IJAB CC1=C[C@@H](CNC(=O)c2cccc(F)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 30881317 VBMCUAMRPADJAN-FIXSFTCYSA-N 437.559 4.512 0 40 IJAB biogenic,in-vitro Cc1nn(-c2ncccn2)c2c1[C@H](c1ccccc1OCCc1ccccc1)CC(O)=N2 32097398 JZZXPABIVAWAEN-FQEVSTJZSA-N 425.492 4.716 0 40 IJAB CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 32125316 ISNSGMCGNBEDBR-UHFFFAOYSA-N 443.547 4.689 0 40 IJAB O=S(=O)(Nc1cccc(Oc2cnccn2)c1)c1ccc(Cl)c(C(F)(F)F)c1 32594809 BLCHTBWAWQQTRO-UHFFFAOYSA-N 429.807 4.742 0 40 IJAB COc1ccc([C@H](CNC(=O)CCc2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1 32845774 LKWNARNFAVXCKO-QFIPXVFZSA-N 442.515 4.786 0 40 IJAB COCCN(Cc1cc2ccc(C)c(C)c2nc1Cl)C(=O)c1ccc(OC)c(OC)c1 35312118 VFTPDEBPTMZQDW-UHFFFAOYSA-N 442.943 4.811 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2ccccc2C(F)(F)F)cc1 35684695 KYYFUSFRXJLEFG-QGZVFWFLSA-N 430.386 4.749 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)N3CCc4sccc4[C@@H]3c3cccs3)cnc12 40017843 RCPXLNIFVDENME-HSZRJFAPSA-N 449.601 4.782 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)cc1C 57487698 ABOYSGZWAAISEK-GASCZTMLSA-N 441.622 4.661 0 40 IJAB O=C(Nc1ccc(Br)cc1)Nc1c(N2CCCC2)c2ccccc2oc1=O 57630877 OZJCOCHZXVPAHS-UHFFFAOYSA-N 428.286 4.800 0 40 IJAB Cc1cc(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)c2nc3n(c2n1)CCCCC3 57991159 HPWSGPFRLFQPPL-FQEVSTJZSA-N 444.539 4.643 0 40 IJAB CCc1nc(CN2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cs1 57991918 MQQOAYNYIUWUCL-IBGZPJMESA-N 434.609 4.517 0 40 IJAB Cc1ccc2nc(NC(=O)c3cc(=O)c(OCc4ccccc4Cl)cn3C)sc2c1 61719288 QAWOVIVUVGGBGY-UHFFFAOYSA-N 439.924 4.788 0 40 IJAB CCn1nc(C)c2nc(SCc3ccccc3C)n(Cc3ccc(OC)cc3)c(=O)c21 64817242 CLGFSNJIVIGNKD-UHFFFAOYSA-N 434.565 4.579 0 40 IJAB CCN1c2ccc(C(=O)Nc3ccc(OC(C)C)cc3)cc2-c2ccccc2S1(=O)=O 65315077 KVTZKSRPBQNRJO-UHFFFAOYSA-N 436.533 4.922 0 40 IJAB O=C(Cc1cccnc1)N1CCC[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72358830 RLPOWZYLWFONGW-SFHVURJKSA-N 426.442 4.506 0 40 IJAB Cc1nc2c(C)cccn2c1CN1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1 72371735 INKIBTRUYAWTSC-IBGZPJMESA-N 449.986 4.939 0 40 IJAB COc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2cccc(Cl)c2)cc1 72377033 IXGMBRXIRWUXCV-OAQYLSRUSA-N 436.943 4.684 0 40 IJAB Cc1ccc(Nc2nccc([C@@H]3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)n2)nc1 72379949 PGOKBUUNNSJFBG-QGZVFWFLSA-N 444.514 4.872 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@@H](NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1 95405891 UFYYIVLOCRFPAZ-NOZRDPDXSA-N 445.588 4.817 0 40 IJAB COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N1CCCC[C@H]1CCc1ccccc1 95467090 GDVZCYMFEGEUEI-QFIPXVFZSA-N 435.568 4.950 0 40 IJAB O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1 96099452 ZODBMUUUJNZNOX-UHFFFAOYSA-N 441.499 4.710 0 40 IJAB CC1(C)Cc2cccc(OCC(=O)Nc3ccccc3Cc3nc(-c4ccco4)no3)c2O1 96119654 WVOAVNSHBVSUSH-UHFFFAOYSA-N 445.475 4.651 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)COc3c(C)cccc3C)CC2)on1 100743752 SHHGAOLUEHLHSF-OYRHEFFESA-N 448.567 4.834 0 40 IJAB O=C(CN1C(=O)CC(c2ccc(F)cc2)=Nc2ccccc21)NCc1ccccc1Cl 102427317 BHWBYEQYSHHKFG-UHFFFAOYSA-N 435.886 4.653 0 40 IJAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@@H]1c1ccccc1 103828289 OGENTCYQUCDUJF-JOCHJYFZSA-N 437.565 4.513 0 40 IJAB CCc1ccc(OCC(=O)NCCCc2cccc(OC(C)C)c2)c(Br)c1 218865984 LSOFWHKBFMFICP-UHFFFAOYSA-N 434.374 4.927 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 222621951 PSKARIWEWHCNJX-QPPBQGQZSA-N 438.612 4.953 0 40 IJAB O=C(COc1cccc2cccnc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 223135989 YDDIOLBXCIZGAS-UHFFFAOYSA-N 437.543 4.547 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cccc(C)c1 223136495 INFQYBXGNPPPDG-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)cc1 223362853 ALUUEBHYHOUTOU-FCHUYYIVSA-N 445.500 4.806 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223560335 LKTZOZXFAFEYJP-QGZVFWFLSA-N 435.395 4.912 0 40 IJAB Cc1ccc(-c2nnc(NC(=O)COc3ccc(Br)cc3Cl)s2)cc1 223911254 WLMJQMCJAVDTTO-UHFFFAOYSA-N 438.734 4.947 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 224053617 UDEOXBNCTXDTMP-OAHLLOKOSA-N 436.980 4.903 0 40 IJAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccccc1C 224186209 PABXLKLHHAKKDB-HXUWFJFHSA-N 428.579 4.763 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 224427416 PNMCQMDSHSBSOG-FQEVSTJZSA-N 436.577 4.615 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(Cl)c1 224602261 GYGZERXJMYKERM-HSZRJFAPSA-N 442.987 4.757 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260926849 JSRSCCMQIOISPD-YADARESESA-N 442.625 4.604 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 408694050 AERKCMUCVYMDFU-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB CC[C@@H]1Oc2cc([C@@H](C)NC(=O)N3CCC[C@H](c4nc5ccccc5o4)C3)ccc2NC1=O 608741913 ZHKIYWCVLJRJPP-SYNHAJSKSA-N 448.523 4.588 0 40 IJAB O=C(N1CCC[C@](O)(COc2ccc(F)cc2)CC1)C1(c2ccccc2F)CCCC1 2037912378 KPKYYDLCBAYHAO-XMMPIXPASA-N 429.507 4.599 0 40 IJAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC(=O)c1cccs1 666178 FUEJOGOKJPOXPQ-UHFFFAOYSA-N 438.530 4.820 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=S)NCc3ccco3)c(=O)[nH]c2c1 884671 LPFSXSQXKHEITE-UHFFFAOYSA-N 437.590 4.876 0 40 IJAB CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1 1329091 FMZAQGOVPVADPB-UHFFFAOYSA-N 445.544 4.824 0 40 IJAB Cc1ccc2c(c1)cc(CN(Cc1cccs1)C(=O)NC1CCCCC1)c1nnnn12 1376990 SNSSNYMAAOZOAN-UHFFFAOYSA-N 434.569 4.692 0 40 IJAB Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CCCCCC3)CC(=O)N21 2109200 RPGHJCQAGNWENJ-RPLLCQBOSA-N 441.575 4.884 0 40 IJAB biogenic Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1 2233072 CODFSPAAEIRRDN-UHFFFAOYSA-N 428.901 4.872 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nc3ccccc3c2=O)cc1 2641412 YIBFONHWNZOKQE-UHFFFAOYSA-N 447.560 4.715 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1 3015285 JIEMDCDWDQIGRE-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCOC(=O)c1sc(NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1C 3360984 MOFKFZXLCOLSTD-UHFFFAOYSA-N 425.506 4.830 0 40 IJAB Cc1cc(C(=O)CSc2ccccc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 3429593 RCWRVAJVXDYGFD-UHFFFAOYSA-N 431.561 4.867 0 40 IJAB COc1ccc([C@H]2[C@H](C(=O)Nc3nc4ccccc4s3)c3ccccc3C(=O)N2C)cc1 3657631 FEBCEFRBBZOSBA-YADHBBJMSA-N 443.528 4.854 0 40 IJAB O=C(CSC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F)Nc1ccccc1 4207847 XOZJCNHGAJGYEO-UHFFFAOYSA-N 436.377 4.609 0 40 IJAB COc1ccc([C@@H](O)[P@@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC 4312876 OLGXYPQVXGQYNC-JHOBJCJYSA-N 433.485 4.714 0 40 IJAB CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O 8917151 VAQAARJKELSSAH-QFIPXVFZSA-N 431.444 4.544 0 40 IJAB CC1CCC(N(C)C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)CC1 9056162 FUEYPNAAHFUHJX-UHFFFAOYSA-N 449.020 4.975 0 40 IJAB CCN(CC(=O)NCc1cccs1)C(=O)c1oc2ccccc2c1COc1ccccc1 9125374 SWTWRAAVQSJCJX-UHFFFAOYSA-N 448.544 4.852 0 40 IJAB C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9245391 IMTYMOHLXFKUQM-QSYFUGGGSA-N 446.484 4.698 0 40 IJAB CCOc1ccc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OCC 9390492 QVUQMXJXJRCBSF-UHFFFAOYSA-N 425.510 4.818 0 40 IJAB Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1 9415123 FICQSYWYHQIBRQ-UHFFFAOYSA-N 446.561 4.749 0 40 IJAB Cc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 9428348 UVQPGHKDBAGLFA-YZSQISJMSA-N 437.543 4.915 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3ccc4c(c3)OCCO4)[C@H](c3ccco3)C2)cc1 9442376 DDSJGIUHYSOARP-FQEVSTJZSA-N 434.517 4.829 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc2ccccc2c1 9461724 NPFRISRZXQKFFD-UBFVSLLYSA-N 436.467 4.597 0 40 IJAB COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2F)o1 9518300 PCJKNQARBPFXAM-UHFFFAOYSA-N 449.463 4.678 0 40 IJAB Cn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1 9582834 UIXLMXODWFYRMO-HXUWFJFHSA-N 442.972 4.503 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSC3CCCCC3)cc2C)cc1 10315294 KHZZNGWIMWMCOS-UHFFFAOYSA-N 446.638 4.900 0 40 IJAB Cc1sc2nc(CN3CCCC3)nc(N[C@@H](c3ccccc3)c3nccn3C)c2c1C 12627772 SLKVVSQNBVJKSO-NRFANRHFSA-N 432.597 4.839 0 40 IJAB COc1ccc(-c2c(C(=O)N3CCOCC3)c(C)nc3sc4c(c23)CC[C@H](C)C4)cc1 12772144 YUBYPULTDXHVOU-HNNXBMFYSA-N 436.577 4.878 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(C(=O)c1csnn1)c1ccc(C)cc1 12868678 IEIAGCSIVOJHNJ-GOSISDBHSA-N 442.610 4.909 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N[C@H]1CCCc2ccccc21 12975912 FVNYDMCMQLRGTM-FQEVSTJZSA-N 439.577 4.745 0 40 IJAB CCC(=O)Nc1ccc(C(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc1 13016930 OLTRUIAFXKURIJ-AYHJJNSGSA-N 447.622 4.764 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Nc2cc(C)ccc2OC)cc1 13042493 NWXCCIQSRFLZDL-KRWDZBQOSA-N 433.508 4.704 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1C(C)C 13943509 FLYMRTSHKYMUPJ-UHFFFAOYSA-N 430.570 4.636 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1 14085139 CZUHRRTXSFWJBJ-LJQANCHMSA-N 447.608 4.876 0 40 IJAB CSc1ccc(CN(C)CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1 16378512 DKWKHBRFMMYLFT-DEOSSOPVSA-N 428.598 4.515 0 40 IJAB CCOc1ccc2nc(/C=c3\cc/c(=C\c4nc5ccc(OCC)cc5s4)o3)sc2c1 16739567 YUXXHTIPJUAVIP-HBKJEHTGSA-N 448.569 4.954 0 40 IJAB Cc1ccc(C(=O)N2CCCC[C@@H]2c2nc(O)c3c(n2)CN(C2CCCCC2)CC3)cc1 19135402 WNSKIRZZVVQTRJ-HSZRJFAPSA-N 434.584 4.549 0 40 IJAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H]1CCCN1Cc1cnc(C(C)C)nc1 19219883 CMQKVZTUJDKQPQ-GOSISDBHSA-N 444.501 4.907 0 40 IJAB COc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)nc3c2C(=O)c2ccccc2-3)cc1 19647377 GZNRGMZFWGUJHG-UHFFFAOYSA-N 448.526 4.690 0 40 IJAB CNc1nc(C)c(C(=O)N2CCC[C@@H](c3ccc(Cc4c(F)cccc4F)cn3)C2)s1 19690288 VLZZFXHAFQYIFD-MRXNPFEDSA-N 442.535 4.777 0 40 IJAB Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4cc(Cl)ccc4C)c3C)ns2)cc1C 20597806 JVEWGGUROANGPC-UHFFFAOYSA-N 438.944 4.925 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCN(Cc1ccccc1)C2 22673969 NTVXCUZDZTUBDO-UHFFFAOYSA-N 440.590 4.726 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccccc1Br 22907020 JVRBGGATBLJGSZ-HXUWFJFHSA-N 425.326 4.572 0 40 IJAB Cc1nc2ccccc2n1CCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 24928532 MVEUILKNGATJOY-UHFFFAOYSA-N 447.848 4.633 0 40 IJAB CCn1c(SCc2ccc(OC)cc2)nnc(Nc2cccc(C(F)(F)F)c2)c1=O 28537103 DCWZWPNGEQSZPM-UHFFFAOYSA-N 436.459 4.722 0 40 IJAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccccc1SCc1cccs1 29838772 XISWILRULUJWTJ-UHFFFAOYSA-N 427.576 4.611 0 40 IJAB O=C(CSc1ncnc2sccc12)N1N=C(c2ccco2)C[C@H]1c1cccs1 29868827 DVGHZXDHMKCEOO-AWEZNQCLSA-N 426.548 4.816 0 40 IJAB Cc1nn(COc2cccc(F)c2)c(C)c1NC(=O)COc1ccc(Cl)cc1Cl 32610632 BXKANWWZSPOKCD-UHFFFAOYSA-N 438.286 5.000 0 40 IJAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1ccc(F)cc1Br 32747985 RXFYKQRBFXGHFB-SFHVURJKSA-N 425.729 4.809 0 40 IJAB O=C(Nc1ccc(F)cc1)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33068282 ARKXYUOKUCZRCK-UHFFFAOYSA-N 438.846 4.710 0 40 IJAB Cc1cc(C(=O)Nc2ccc(OC(C)C)cc2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272054 IPLHWRWOVIPSEB-UHFFFAOYSA-N 436.533 4.840 0 40 IJAB CCOc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC 33778602 LMVOFHJEBYQCPO-UHFFFAOYSA-N 441.705 4.940 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2F)c1 34859496 FCUOQMUTKDTTLY-UHFFFAOYSA-N 442.512 4.758 0 40 IJAB O=C(NC1CCN(C(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)CC1)c1ccccc1 39537442 ZOTWQFUADMNHCF-UHFFFAOYSA-N 447.149 4.730 0 40 IJAB CC(=O)N1CC[C@H](c2c(C(=O)Nc3ccc(N4CCCC4=O)cc3)sc3ccccc23)C1 72352584 ZSAYITUQVDFXJN-KRWDZBQOSA-N 447.560 4.616 0 40 IJAB Cc1cc(Cc2ccc(C(F)(F)F)cc2)cc([C@H]2CCN(C(=O)Cc3ccccn3)C2)n1 72374762 HPVOODKIFUFKBQ-FQEVSTJZSA-N 439.481 4.953 0 40 IJAB O=C(COc1ccc(C2SCCCS2)cc1)OCc1cncc(Br)c1 84393687 FFSKFSMXVSNHKL-UHFFFAOYSA-N 440.384 4.835 0 40 IJAB C[C@@H]1Sc2ccc(C(=O)N(CCN3CCCC3)Cc3ccc(Cl)cc3)cc2NC1=O 84678160 ZTRUCVWDXMJCQN-INIZCTEOSA-N 444.000 4.511 0 40 IJAB CC1CCN(C(=O)Oc2c(Br)cc(Br)c3cccnc23)CC1 95940923 CEKKJFJPASVAEO-UHFFFAOYSA-N 428.124 4.991 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)NC2CCC2)c2ccccc2O3)cc1 96053391 BOZZERJYSNTJLY-NRFANRHFSA-N 434.580 4.655 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)[C@H](C)c3ccccc3)CC2)on1 100743944 RYKDUZQQOGTYDL-SBHAEUEKSA-N 447.583 4.700 0 40 IJAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cs1 101851727 UIJLNZITKUDXJZ-QZTJIDSGSA-N 440.565 4.883 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C/Nc3cccc(C)c3)c3ccccc3C2=O)cc1 103005159 NHTVJLDJENBZRL-XQNSMLJCSA-N 426.472 4.812 0 40 IJAB Cc1ccc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C 113962769 IAIYBDPHTRBESS-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB Cc1cc(C)cc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 113963548 UKSPNZVPTSLTDJ-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB CS(=O)(=O)N(CCCC(=O)N1CCCc2ccccc21)c1ccc(Cl)c(Cl)c1 222382482 ZEPKOWRSGJBADI-UHFFFAOYSA-N 441.380 4.519 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(CC)cc1 223227073 KNKVWFRVOZQBGS-SFHVURJKSA-N 430.976 4.615 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)cc1 223399272 MDUFKVCQWZXNLT-VWLOTQADSA-N 448.994 4.967 0 40 IJAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223470822 DMEPLAPLYYRZFR-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCCOC(C)C)c1ccccc1 223483313 HLTUVFNVZVVDSF-DEOSSOPVSA-N 428.548 4.627 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 224556414 KPQIJACFAYTHHW-OAQYLSRUSA-N 449.016 4.525 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1 224627368 HDKGKZNTRBBPQL-RUZDIDTESA-N 436.596 4.591 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl 224641234 WFTNHGKGIKGHQS-QHCPKHFHSA-N 444.978 4.930 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224944693 FLTJFOIXYLJCBM-CQSZACIVSA-N 425.331 4.619 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(Cl)cc2Cl)cc1 225072750 CUDAZTLRKWMBMO-NDENLUEZSA-N 429.303 4.982 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1 225134120 SCCYKVIPXZWMFA-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 225456591 PRRKSGYVGKXHNO-DLBZAZTESA-N 435.395 4.910 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)C 225553910 HQPXNUGYIDDHSV-SFHVURJKSA-N 430.976 4.784 0 40 IJAB COc1ccc(C2(NC(=S)Nc3ccc(N4CCCC4=O)cc3)CCCC2)cc1OC 225865274 JXMPAUMVRHJUSE-UHFFFAOYSA-N 439.581 4.587 0 40 IJAB Cn1nc([C@@H]2CN(C(=O)CC3CCCCC3)CCO2)cc1CCOc1ccccc1Cl 257222113 DRZKEABFKPHILU-QHCPKHFHSA-N 445.991 4.565 0 40 IJAB O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 408564314 VOUBIGUKRKGWQG-UHFFFAOYSA-N 443.931 4.676 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl 408579540 HMYWVUPMDUWOAM-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3C(=O)OC(C)C)C(=O)[C@@H]21)c1ccccc1 408625840 ZIAHTKYRTFHYSR-DVJXIFHOSA-N 427.500 4.647 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1 408653443 PUSYTRKYKWHHLS-LJQANCHMSA-N 447.462 4.705 0 40 IJAB CCN1C(=O)S/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O 409355644 DGYPTUQKBAMLPG-JMIUGGIZSA-N 441.549 4.873 0 40 IJAB COc1ccc([C@H](NC(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)C(C)C)cc1 604418606 GMUJZEKBCBFKBT-XMMPIXPASA-N 449.599 4.927 0 40 IJAB CCOC(=O)c1cnn2ccc(NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc12 1538676480 FGCLLAAVWNLQID-KRWDZBQOSA-N 429.476 4.584 0 40 IJAB Cc1ccnc(Nc2nc(-c3sc4[nH]c(=O)n(-c5ccccc5)c(=O)c4c3C)cs2)c1 1775978214 POPKGYMUMOENRG-UHFFFAOYSA-N 447.545 4.619 0 40 IJAB CCOc1ccccc1NC(=O)Cn1cnc2sc(C)c(-c3ccc(F)cc3)c2c1=O 807855 KOXAAZWODOBNIC-UHFFFAOYSA-N 437.496 4.610 0 40 IJAB COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccc(F)cc2)c1C 871403 LRWMWKWDVGVWIT-UHFFFAOYSA-N 440.496 4.806 0 40 IJAB CC(C)COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 1256342 QNMOEYBXCMCETB-UHFFFAOYSA-N 447.535 4.529 0 40 IJAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccccc1Cl 1262818 BSPZTQIUKNDUQR-UHFFFAOYSA-N 444.725 4.634 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=O)c3cccs3)cc2c1 1366957 WGUUFSLVXREPSL-UHFFFAOYSA-N 448.544 4.840 0 40 IJAB COc1cc(OC)c(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c(OC)c1 1416584 QCPSENWKICCOMF-GIJQJNRQSA-N 437.876 4.741 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(O)c1)N(CCCOC(C)C)C3=O 2210616 BTPVPICTCMUBGF-OAQYLSRUSA-N 441.911 4.821 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1 2392454 UFVYWKWKPIPTFI-UHFFFAOYSA-N 428.901 4.872 0 40 IJAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F 2648867 ZSVSRKVSQWVLRU-UHFFFAOYSA-N 440.397 4.571 0 40 IJAB COc1ccc(-c2cc(C(=O)Nc3nnc(C4CC4)s3)c3ccccc3n2)cc1OC 2656658 FKBXPJSMBAXGTG-UHFFFAOYSA-N 432.505 4.900 0 40 IJAB CC[C@H]1CO[C@@](C)(CCC(C)C)N1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2722909 LTPADVPULKMICK-HJPURHCSSA-N 427.570 4.621 0 40 IJAB Cc1cc2nnc(S[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12 3209915 RIWDNPWRWRQCDB-FQEVSTJZSA-N 448.523 4.644 0 40 IJAB C[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 3235275 FENDZLQEGSPOHH-ZDUSSCGKSA-N 444.375 4.711 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccccc1 3671649 MDUMRNZKZQPHNM-ZHZULCJRSA-N 431.419 4.788 0 40 IJAB CCCCCN(CCCCC)C[C@H](C)NC(=O)[C@H](C)n1cc(Br)c(C)n1 6398461 FGLYQBDHQHNYRX-WMZOPIPTSA-N 429.447 4.702 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 8846243 PUYDXYANKAOJHB-QHCPKHFHSA-N 426.472 4.641 0 40 IJAB COc1cc(/C=C/C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)ccc1OC(F)F 8878326 QIZUHWQBMGVVDW-PQCQUMGKSA-N 447.478 4.985 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1 9255654 WSBDLWVQVFMALL-MRXNPFEDSA-N 432.549 4.920 0 40 IJAB Cc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@@H](C)C[C@H](C)C3)n2)cc1C 9412394 YEUJVYRJNNGACH-GJZGRUSLSA-N 431.627 4.603 0 40 IJAB Cc1cc(I)ccc1NC(=O)Cc1ccc(Br)cc1 9562255 WDNWCTOKMBZPOL-UHFFFAOYSA-N 430.083 4.543 0 40 IJAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N3CCC(C)CC3)ccc2c1=O 9576190 MLUHDZSSILXXFC-UHFFFAOYSA-N 437.492 4.621 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21 9708336 DTAPGFVVFHYJLZ-HXUWFJFHSA-N 439.968 4.569 0 40 IJAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1cccs1 9781184 IUYPCVWPELBIFY-HNNXBMFYSA-N 440.619 4.951 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)N1CCc2[nH]c3ccccc3c2C1 9901319 RARLOIGWXZLGJI-UHFFFAOYSA-N 433.733 4.856 0 40 IJAB O=S(=O)(c1ccc(SCc2cc(-c3ccccc3)on2)nc1)N1CCCCCC1 10036972 NAKGJCDLJOZWDQ-UHFFFAOYSA-N 429.567 4.594 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)Cc3cccs3)nc12 10060753 HORGDHQVWJMSAU-UHFFFAOYSA-N 425.535 4.546 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccccc1OC 10233168 PCTLDJGQWFMYHR-DEOSSOPVSA-N 448.563 4.696 0 40 IJAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(=O)n(Cc2ccccc2)n1 11781268 OCFQQBLAWZIGMJ-UHFFFAOYSA-N 441.331 4.582 0 40 IJAB CC(C)(C)c1cc(C(F)(F)F)n2nc(C3CCN(C(=O)c4cscn4)CC3)cc2n1 12160351 LMMQLGINNZNZCK-UHFFFAOYSA-N 437.491 4.522 0 40 IJAB CCCCOc1ccc(N[C@@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1 12410779 UNSVRHWGVKLUIA-OAQYLSRUSA-N 438.446 4.529 0 40 IJAB O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C\c1ccccc1F 12579381 MFYJDORQLZUFKW-PXKPWODBSA-N 443.503 4.885 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCC2)cc1OC 12644313 FVSMSGHRBKTHDF-UHFFFAOYSA-N 434.536 4.747 0 40 IJAB O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 12743334 DQNPOJRRIWWILC-UHFFFAOYSA-N 449.473 4.926 0 40 IJAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C(C)(C)C)ccc2OC)cc1 12792443 DKGNCTPDZPWGKF-UHFFFAOYSA-N 440.569 4.951 0 40 IJAB CC(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2csnn2)cc1 12874547 MNPOBEAWFACZSQ-FQEVSTJZSA-N 440.569 4.553 0 40 IJAB COc1cccc(-c2nnc(SC[C@@H]3COc4ccccc4O3)n2Cc2ccco2)c1 12980733 REEPCQATCPATSY-IBGZPJMESA-N 435.505 4.527 0 40 IJAB CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1OC 13004840 CEOFRSISQSLIFD-LJLILKBBSA-N 430.888 4.509 0 40 IJAB CCOc1ccccc1NC(=O)Nc1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 13564754 KDAGUYRXYYOXNO-UHFFFAOYSA-N 431.414 4.958 0 40 IJAB COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)CCOCC2)cc1 13591042 IVMFFNKKJNIVLO-UHFFFAOYSA-N 430.504 4.634 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 13758590 VVVMRLYSMZETSR-VJBWXMMDSA-N 448.906 4.790 0 40 IJAB O=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)c1ccncc1 13930317 BGUTUKRSDITNHZ-VWLOTQADSA-N 435.483 4.770 0 40 IJAB CC(=O)c1cc(Br)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccco1 14199746 KDZNRTHQQFNBBH-UHFFFAOYSA-N 442.309 4.853 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 15080013 RUSKUVFMTPIOHC-UHFFFAOYSA-N 446.878 4.786 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1 15325233 VAMUEPINPSDMSA-QIXNEVBVSA-N 428.488 4.601 0 40 IJAB CCOc1ccc(CC(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)cc1 15882493 SVLQIJMXVAXQPZ-UHFFFAOYSA-N 427.504 4.582 0 40 IJAB CCc1c(C)sc(NC(=O)c2cnccn2)c1C(=O)Nc1cccc(C(F)(F)F)c1 17098785 WTXSNSWJAQTRIT-UHFFFAOYSA-N 434.443 4.932 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)noc2n1 19568757 PMVWBOXGGAVZEU-LBPRGKRZSA-N 435.450 4.590 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cc1C 24841162 NOAMQBIOMMYGBG-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc3c2=O)cc1F 25833777 JPKHSQJUAVQMEP-UHFFFAOYSA-N 437.471 4.703 0 40 IJAB CCC(CC)(Cc1nc2ccccc2s1)C(=O)NCc1cc(OC)c(OC)cc1OC 31652546 ZONZKBXFLCFJPP-UHFFFAOYSA-N 442.581 4.987 0 40 IJAB Cc1ccc(-c2nn(CN3CCN(c4cccc(Cl)c4)CC3)c(=O)c3ccccc23)cc1 31732444 SRCNARYKKJIZFW-UHFFFAOYSA-N 444.966 4.805 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)CC1 32781522 BNHJBXYULKQEAQ-HXUWFJFHSA-N 442.631 4.898 0 40 IJAB O=C1Nc2ccccc2Oc2cc(Oc3ccccc3)c(S(=O)(=O)N3CCCC3)cc21 35327258 MEUDNBPHVSDSMH-UHFFFAOYSA-N 436.489 4.621 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(F)c(Cl)c2)cc1 38652889 KPPVAQFPMWFLBZ-UHFFFAOYSA-N 438.933 4.926 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 44842067 QSNUFDDIQGOAGM-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1cc([C@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)ccc1OCC(C)C 49546874 ZKGDXVGUSCBWGB-GOSISDBHSA-N 438.549 4.691 0 40 IJAB Cc1ccc(NC(=O)CSc2ccc(NCc3ccccc3)nn2)c(Br)c1 64944781 IWEOCDYXMIJPSJ-UHFFFAOYSA-N 443.370 4.890 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1sccc1N(C)S(=O)(=O)c1ccc(C)cc1 67245583 BAHMOAARWPMOHJ-UHFFFAOYSA-N 428.579 4.544 0 40 IJAB CCCOc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCCCC3)cc2)cc1 67323946 FCZIUUXUDOVELF-UHFFFAOYSA-N 446.551 4.978 0 40 IJAB O=C([C@H]1C[C@@H]1c1cccc(Br)c1)N1CCc2c(CN3CCCC3)cccc21 72306398 MLZFOGDWMGRRAS-RTWAWAEBSA-N 425.370 4.738 0 40 IJAB CCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(Br)cc2)cc1Cl 72329330 XTVWHNYGKAYLND-UHFFFAOYSA-N 434.721 4.821 0 40 IJAB O=C(Cc1ccc(F)cc1)N1CCC[C@@H]1c1ccnc(Nc2cc(C(F)(F)F)ccn2)n1 72377936 MQGOZBNDPLEECZ-GOSISDBHSA-N 445.420 4.679 0 40 IJAB O=C(NCCC(c1ccccc1)c1ccccc1)C1CCN(c2ccc(Cl)nn2)CC1 79489899 WMCBUJPKPFUUHL-UHFFFAOYSA-N 434.971 4.685 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(C)ccc3C)c2)c1 89672867 BXLKQBOELHMHJD-UHFFFAOYSA-N 444.578 4.522 0 40 IJAB Cc1cc(C)c(NC(=O)CCc2nc(CSc3nnc(-c4ccco4)o3)no2)c(C)c1 95481948 ZYELCWBVFIFVHE-UHFFFAOYSA-N 439.497 4.501 0 40 IJAB CCc1cccc(C)c1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929301 DPNHWIZTPFHEIZ-XMMPIXPASA-N 426.520 4.519 0 40 IJAB O=S(=O)(Cc1ccccc1)N1CC[C@]2(CCN(Cc3ccc(-c4ccccc4)cc3)C2)C1 96071132 XIVFHMSBNMZJKA-MHZLTWQESA-N 446.616 4.781 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 113964030 GJXIXOBARLHBFH-UHFFFAOYSA-N 436.577 4.508 0 40 IJAB Cc1cccc(Oc2ccc(NC(=O)CCC(=O)NCc3ccc4c(c3)OCO4)cc2)c1 199419099 MLIYHBMOAKSLEK-UHFFFAOYSA-N 432.476 4.551 0 40 IJAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccccc1 216328901 YTTMDJROAKWIII-OAQYLSRUSA-N 434.989 4.642 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 220375862 GBNNWPFRTKMJEM-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccccc1 222534487 AWFKGTKVKKVLLA-RDPSFJRHSA-N 440.584 4.576 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222853068 FGMJMJPAWPQNGY-LJQANCHMSA-N 445.003 4.976 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 223121839 NSCUAEFAEFWREI-HXUWFJFHSA-N 438.612 4.737 0 40 IJAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223469692 LXQGXBPFDPXEKI-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1-c1nccs1 223487035 GHRFIFFEQGMOKM-SFTDATJTSA-N 446.605 4.513 0 40 IJAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)c3ccccc3n4CC)ccc21 224148930 FAYIUSMZYVJDEV-UHFFFAOYSA-N 447.560 4.914 0 40 IJAB CN(c1ccc(C(=O)NCCCc2ccccc2)c(Cl)c1)S(=O)(=O)c1ccccc1 224234006 NEMBVIVZLAGKKA-UHFFFAOYSA-N 442.968 4.528 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCc2ccc(C(C)C)cc2)c1 224486374 LENRDQKEFZKUHP-UHFFFAOYSA-N 436.577 4.874 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224544669 HJLRRMSZZHDLJA-JOCHJYFZSA-N 445.003 4.915 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 224726899 ABFYBCUIMWKBPU-HSZRJFAPSA-N 445.003 4.915 0 40 IJAB CCOC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1 225063511 SUPGWGHOGWCOFW-UHFFFAOYSA-N 438.332 4.905 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cccc(OC(C)C)c2)cc1 225868212 UEFBJXDQZOAZES-HAHDFKILSA-N 434.561 4.931 0 40 IJAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1N 226359520 BWHMCNOADNFUJU-UHFFFAOYSA-N 448.542 4.773 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc4c(OC)cccc4[nH]3)C2)o1 257243449 IGZSJSRVVWOXQL-SFHVURJKSA-N 445.519 4.784 0 40 IJAB CC(=O)NCc1ccc([C@@H]2CCCN2Cc2ccccc2OCc2cccc(F)c2)nc1 257244188 IKGRVSADLMSPDV-VWLOTQADSA-N 433.527 4.773 0 40 IJAB COc1ccc(C2(C(=O)N3CCCC[C@H]3CCNC(=O)c3ccccc3)CCCC2)cc1 257323709 WLOHXUQVCKEMGJ-QHCPKHFHSA-N 434.580 4.708 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2cccc(OCc3cccc(F)c3)c2)cc1 257327530 XBSMLXWBXAJBMU-UHFFFAOYSA-N 441.524 4.821 0 40 IJAB O=C(c1ccnc(-c2cncnc2)c1)N1CCC[C@@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 257340536 ZGPVZASYNXSFJS-GOSISDBHSA-N 444.926 4.602 0 40 IJAB CO[C@@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)c1ccccc1 408731805 PXDOPHBMSNFDET-CQSZACIVSA-N 429.152 4.575 0 40 IJAB CCOc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)C(=O)O2)cc1 409020960 WGDRPDPGBOWJIL-KGENOOAVSA-N 449.409 4.927 0 40 IJAB Cc1cc(C)cc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@@]2(O)C(F)(F)F)c1 409085645 FCPLOWKAUQUNNU-HZUJVAHNSA-N 426.479 4.594 0 40 IJAB O=C1N/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1c1ccc(Cl)cc1 409174587 VDZPPLUNWAFEHL-MLPAPPSSSA-N 428.069 4.559 0 40 IJAB COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc(Cl)c1OCc1ccccc1 409196002 YBYWBSPMIGNOBY-YVLHZVERSA-N 431.901 4.572 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2C)cc1C 409410573 OFEIHPLTBQJOPX-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB C[C@@H]1c2c(F)cccc2CCN1C(=O)CCCC(=O)N1CCc2cccc(F)c2[C@H]1C 523145638 FPTVUNQGXCLFHZ-IAGOWNOFSA-N 426.507 4.727 0 40 IJAB COc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 629181 MFMXEJUGFRMYEP-QHCPKHFHSA-N 441.574 4.711 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)c1 904592 RYEXADZBOXZZPX-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc5c(c4)OCCO5)sc3n2)c1 1026489 POCUDLXVRYXCDO-UHFFFAOYSA-N 433.489 4.578 0 40 IJAB CN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 1517205 ZUFRQJDJANOXAF-UHFFFAOYSA-N 434.805 4.934 0 40 IJAB COc1ccc(Br)cc1/C=C/[C@@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C 2138706 HLGKOGGBRZOVAO-BDTMADQZSA-N 441.369 4.793 0 40 IJAB biogenic O=C(COc1ccccc1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 2237150 LQKMCMVBGUJTJK-UHFFFAOYSA-N 439.265 4.980 0 40 IJAB Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1C 2256843 MELSXUGJKGNRLX-UHFFFAOYSA-N 446.507 4.745 0 40 IJAB COc1ccc(OCCCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 2656714 OFXBYIUQPCTPSE-UHFFFAOYSA-N 433.530 4.776 0 40 IJAB CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(C)C)cc1 2717598 ATDNXQGFFKMKIT-NRFANRHFSA-N 428.598 4.700 0 40 IJAB COc1ccc(Nc2nnc(SCC(=O)N[C@H](C)CCc3ccccc3)s2)cc1 3221392 HHKSYUFIBZLQES-OAHLLOKOSA-N 428.583 4.520 0 40 IJAB O=C1OCC[C@@H]1Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 3447067 ZNTMTXACLPNZRA-SFHVURJKSA-N 434.542 4.581 0 40 IJAB Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 3532877 RGJGZIOMVYBWCL-UHFFFAOYSA-N 430.533 4.917 0 40 IJAB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21 4123132 TXDIHJHMEZHTNS-MUUNZHRXSA-N 436.511 4.793 0 40 IJAB CCc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1 8594817 VHTMUPVJMXSUKF-VWLOTQADSA-N 432.520 4.868 0 40 IJAB CCCSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccc(OC)cc1 8598139 CRKQQBQKTXEETM-UHFFFAOYSA-N 442.629 4.874 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)Nc4ccc(N5CCOCC5)cc4)sc32)cc1 8744885 ASXBQMRFXPOGKJ-UHFFFAOYSA-N 446.576 4.852 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccc3cccc1c23)c1ccccc1 8815804 YZOMRRGHAKHWLP-GOSISDBHSA-N 449.510 4.930 0 40 IJAB Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 8941959 CJAAKBQDLHATKG-HXUWFJFHSA-N 443.576 4.680 0 40 IJAB CC(C)CCN1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8952424 YERCQOBOJFQDQM-BCHFMIIMSA-N 449.982 4.899 0 40 IJAB biogenic Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(CN3CCCC3)o2)c2ccccc21 9127181 ULHIBQANJSQQRK-UHFFFAOYSA-N 432.549 4.799 0 40 IJAB CCc1ccc([C@@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1 9197065 ICDSDOBZBRGIJJ-VQTJNVASSA-N 441.988 4.763 0 40 IJAB COc1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc1OC 9500193 MSKOCVQTGFIQOG-UHFFFAOYSA-N 444.535 4.669 0 40 IJAB O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12 9518531 ZRNUDFSKCWYHRV-UHFFFAOYSA-N 446.434 4.777 0 40 IJAB C[C@@H]1CSC(N(C(=O)[C@H]2CCCN2C(=O)c2cccs2)c2ccc(Cl)cc2)=N1 9581976 QTFGBXCUHJDUCL-CZUORRHYSA-N 433.986 4.531 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 9583225 VGHBSYUDQCCFGP-UHFFFAOYSA-N 430.485 4.961 0 40 IJAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1csc(-c2cccs2)n1 9712577 MIFXGJDOZBSFRU-UHFFFAOYSA-N 431.542 4.867 0 40 IJAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4OC)c3)nc2c1 9892805 CYEVDFXIKKKNCV-UHFFFAOYSA-N 433.489 4.639 0 40 IJAB CCc1ccc(Nc2ncc3c(n2)C[C@@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1 9935763 NMKXFTKAMDCXKF-MRXNPFEDSA-N 433.508 4.721 0 40 IJAB O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc2c(c1)OC1(CCCC1)O2 9963010 OZCJQJDOAMFTJV-UHFFFAOYSA-N 442.924 4.965 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2ccc(C)s2)NC(=S)N1c1ccc(F)cc1 11561425 RYFHTNFDACAZES-LJQANCHMSA-N 442.541 4.841 0 40 IJAB FC(F)(F)[C@H]1CCCN(Cn2nc(N3CCCCC3)n(-c3ccccc3)c2=S)C1 12544204 NVNSYZAHEIKNQW-INIZCTEOSA-N 425.524 4.625 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2cccc(C)c2)c(NC(=O)c2ccco2)c1 12775972 IJGHOBWGNQBYCN-UHFFFAOYSA-N 428.510 4.663 0 40 IJAB CCCn1c(SCC(=O)N(CC)Cc2ccccc2)nc2cc(Cl)ccc2c1=O 12795461 MORRAQJVTLKYJR-UHFFFAOYSA-N 429.973 4.601 0 40 IJAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccc2oc(=O)ccc2c1 12923204 IZEZVZZQWGJNME-KRWDZBQOSA-N 439.558 4.677 0 40 IJAB COc1ccccc1-c1nc(CN(C)CC(=O)Nc2ccccc2C(F)(F)F)cs1 12977067 DBLVJNMZOMRGJX-UHFFFAOYSA-N 435.471 4.908 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nnc1-c1ccco1 13121375 SHFGZRFDAMQYQD-UHFFFAOYSA-N 425.539 4.721 0 40 IJAB Cc1nc2nc(CC(=O)Nc3ccccc3C(F)(F)F)nn2c(C)c1Cc1ccccc1 13681787 LNCWQWIMSGJELV-UHFFFAOYSA-N 439.441 4.532 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1cccc(Cl)c1)S(C)(=O)=O 13712263 BHHVTIRRBLAIBC-INIZCTEOSA-N 434.867 4.542 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2C)n1CC 13879598 BSNIVIWMJPOVQX-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB COc1cc(CNC(=O)c2cccnc2SC(F)F)ccc1OCc1ccccc1 14244203 HHVDSUCKDFOBNH-UHFFFAOYSA-N 430.476 4.914 0 40 IJAB CC(C)CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)CC(C)C 14826991 KPLBOWKEQXYXSD-GOTSBHOMSA-N 430.497 4.552 0 40 IJAB biogenic,in-vitro COc1ccc(N2CC(=O)N(c3ccccc3)[C@@H](/C(C)=C/c3ccccc3)C2=O)c(OC)c1 15412656 JQJNQGHBFCGMMT-DXCHCPKQSA-N 442.515 4.556 0 40 IJAB CCOc1ccccc1N1C[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)CC1=O 16044710 GRFCKCXWOCGDNG-HSZRJFAPSA-N 442.559 4.777 0 40 IJAB C[C@H]1C[C@@H](C)CN([C@@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)C1 16689788 VXLOWTPWCAVFAY-IYOUNJFTSA-N 426.517 4.963 0 40 IJAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cccc(Br)c1 17094266 ANKGCZXJEIITRZ-UHFFFAOYSA-N 425.261 4.883 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)n1 17297080 KNNQJYUXJVPKCA-UHFFFAOYSA-N 429.548 4.839 0 40 IJAB Cc1scc(C(=O)N2CCO[C@@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)c1C 19561888 RWPLDBISFBIRLV-MRXNPFEDSA-N 437.443 4.647 0 40 IJAB Cc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4noc5c4C[C@@H](C)CC5)CC3)noc2n1 19569077 TWOGDZJKCCDSBM-NSHDSACASA-N 448.445 4.683 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 19645181 JMGXPSICSAALHX-ULQDDVLXSA-N 446.613 4.719 0 40 IJAB CN(C)C(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)CC2CCCCC2)CC1 19700175 JRYLDEHFYSAVBJ-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)c3cc(C4CC4)on3)cc(C(F)(F)F)c12 19742374 CXSGLHDYRYGYTE-OAHLLOKOSA-N 448.449 4.640 0 40 IJAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1 20412421 YKTZKPTTXHHWJM-UHFFFAOYSA-N 427.551 4.507 0 40 IJAB COc1ccccc1[C@H]1CC(=O)c2cn3nc(SCc4ccccc4C)nc3nc2C1 20796523 DMRJEZSOSVUXKO-QGZVFWFLSA-N 430.533 4.646 0 40 IJAB CCCCn1nnnc1NCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 22109530 XBEFNLBXCVXUCP-UHFFFAOYSA-N 436.343 4.980 0 40 IJAB O=C(CSc1nccc(C(F)(F)F)n1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 26480708 WUFGHQPXGFPSNO-GFCCVEGCSA-N 438.456 4.620 0 40 IJAB O=C(CN1CCC([C@@H](O)c2ccccc2)CC1)NCc1ccc(-c2ccc(Cl)cc2)o1 29477607 CDHPQRIQXGFXPB-VWLOTQADSA-N 438.955 4.662 0 40 IJAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1sc(-c2ccco2)nc1-c1ccccc1 29602950 CJFFZHFISRZDDM-UHFFFAOYSA-N 448.529 4.640 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cc(-c2ccco2)nn1-c1ccccc1 32868887 ADCTZEZBPJGKDT-UHFFFAOYSA-N 437.503 4.649 0 40 IJAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 35031394 CBPUGUZUVRCAPA-JBJBFBLISA-N 442.566 4.666 0 40 IJAB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccccc3Cn3cccn3)c12 40133750 QNYPPABWMXPFNG-UHFFFAOYSA-N 428.540 4.869 0 40 IJAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)no1 40134606 LEKCHMANKIIMSJ-UHFFFAOYSA-N 442.447 4.695 0 40 IJAB CC(C)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 40312482 TVVMFHADLJGFOA-WGWZZZELSA-N 433.677 4.918 0 40 IJAB biogenic O=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 40413639 NACJABYSJZBOCT-UHFFFAOYSA-N 442.559 4.800 0 40 IJAB CC[C@@H](NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1)c1ccc(OC)c(OC)c1 44856774 UTHOPGUKPIFXRX-TZIWHRDSSA-N 430.976 4.837 0 40 IJAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)C)c3)c2=O)c1 57492739 PGPXZKDLCMVVJC-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB CC(=O)Nc1cccc2c1CCCN2[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 58218992 MGDBPVLQYHRRMJ-UONOGXRCSA-N 434.367 4.970 0 40 IJAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3cccc(Br)c3)C2=O)c1 59377882 LCSZHZKPARGYJY-RQZCQDPDSA-N 449.326 4.572 0 40 IJAB Cc1noc([C@H]2CCCN(C(=O)c3ccccc3Nc3ccc(OC(F)F)cc3)C2)n1 71830309 DZHVKPNKSIJNLX-HNNXBMFYSA-N 428.439 4.743 0 40 IJAB Cc1cc2ccccc2n1CCC(=O)N1CCC(c2ccc(Nc3cnccn3)cn2)CC1 72374254 YNOTXRXZJLEZHT-UHFFFAOYSA-N 440.551 4.675 0 40 IJAB CNC(=O)[C@@]1(Cc2cccc(-c3cccc(C)c3)c2)CCCN(C(=O)CC[C@H]2CCCO2)C1 72391508 KYOTVJAQWHNMPF-LEAFIULHSA-N 448.607 4.519 0 40 IJAB COc1ccc2oc([C@@H](C)NC(=O)N3CCO[C@@H](c4ccc(F)c(F)c4)C3)c(C)c2c1 78605407 GOYXUYISJTYMJY-SPLOXXLWSA-N 430.451 4.872 0 40 IJAB CCN(C(=O)c1cc2c(c3ccccc3n2CC2CC2)n1S(C)(=O)=O)C1CCCCC1 96146482 LQKCDKPHARDNRJ-UHFFFAOYSA-N 441.597 4.609 0 40 IJAB C[C@@H](NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2 107442935 SXOVYZJCHYXNGZ-NAJYCGPXSA-N 427.541 4.912 0 40 IJAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CCC[C@H]1C 108860772 RWNYMRMYYVQYHZ-STSQHVNTSA-N 449.526 4.776 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1NS(=O)(=O)c1ccccc1 216284777 ILMITDJVVQGPPQ-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(Cl)cccc1Cl 222935107 VJKKOZFIHVDESJ-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 223085454 YZYUYQJOMNCXNK-RUZDIDTESA-N 446.616 4.945 0 40 IJAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2 223175481 SMBZSCPZKHAVBB-LJQANCHMSA-N 448.588 4.633 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 223229255 NYTMLCXOYFGDKE-IBGZPJMESA-N 436.577 4.874 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1C 223438681 FSCLGEYSSRCOLC-OAQYLSRUSA-N 442.625 4.832 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1 223756939 OWVRWVCXSCNLSD-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc(F)c(Cl)c1 223873399 CRIKKZFCQLGUGP-UHFFFAOYSA-N 446.887 4.783 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(SC)c3)cc2C)cc1 224013095 UUUNMMCWCIOLET-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB CC[C@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 224308531 JAGDWKPLKNPLTK-OAQYLSRUSA-N 442.968 4.775 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C 224438485 BDEFWYAIUCAIAL-LJQANCHMSA-N 437.367 4.624 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 224700455 BVZJUVQXUBGCEW-QGZVFWFLSA-N 446.563 4.674 0 40 IJAB O=C(CSCc1ccc(Br)cc1)NCC1(c2ccccc2)CCOCC1 224888162 XJBXPPMUSOOMKL-UHFFFAOYSA-N 434.399 4.547 0 40 IJAB COc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 225279515 HUJAUSGTRQMKHF-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB CCOC(=O)c1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1 225368948 WVCDFDKGYVMYSS-UHFFFAOYSA-N 426.966 4.876 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 225615023 PBPKHCJPKHQBAW-XMMPIXPASA-N 434.967 4.577 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408535848 XHVLDUIETHZONI-LJQANCHMSA-N 442.968 4.841 0 40 IJAB Oc1nc(CSc2nnc(COc3ccccc3)o2)nc2sc3c(c12)CCCC3 408580222 BGUYBZGOGGEWSB-UHFFFAOYSA-N 426.523 4.530 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@H]1c1ccccc1 408991277 QARYWZKBZZLYQC-QFIPXVFZSA-N 437.565 4.513 0 40 IJAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409105744 LTTBMOOCFDOYPF-WQRHYEAKSA-N 430.913 4.722 0 40 IJAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)c(Br)c1 409205132 MIZUJDCOEGKSRG-UHFFFAOYSA-N 426.738 4.801 0 40 IJAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccccc2C(C)C)n1C 409338293 HKWNYNLFXRUYAE-UHFFFAOYSA-N 440.569 4.565 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)Nc1ccc(F)c(F)c1F 409347556 MBQLFRFEBIQDHJ-MLPAPPSSSA-N 444.793 4.571 0 40 IJAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409363696 VOLXENFDRLDVRJ-UHFFFAOYSA-N 446.573 4.610 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1 409374954 CEFDRJAWOFFUQR-UHFFFAOYSA-N 430.533 4.933 0 40 IJAB Cc1cc(C(=O)N2c3ccccc3OC[C@@H]2C)cc(C(=O)N2c3ccccc3OC[C@H]2C)c1 510443410 SITBTRIDKOJYEX-KDURUIRLSA-N 442.515 4.850 0 40 IJAB CN1CCC(CC(=O)N2CCCCCCOc3ccccc3Oc3ncccc3C2)CC1 643575712 ITIHUQWIZSOZPV-UHFFFAOYSA-N 437.584 4.887 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242673 HNWYWZUOZQYDLK-DDOAZUFRSA-N 439.563 4.665 0 40 IJAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 800031 GSGGOHURGVGPOS-LJQANCHMSA-N 438.446 4.682 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 878559 KBTBFVOHVHLMOY-OAQYLSRUSA-N 435.593 4.831 0 40 IJAB CCn1c(COc2ccccc2C)nnc1SCc1cc(=O)[nH]c2c(C)cc(C)cc12 881641 LZCHEYTVBVGJJS-UHFFFAOYSA-N 434.565 4.936 0 40 IJAB Cc1ncsc1CCN1C(=O)[C@@](O)(CC(=O)c2cccc3ccccc23)c2ccccc21 1422640 HMESDXWSYXBUMH-AREMUKBSSA-N 442.540 4.655 0 40 IJAB Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N([C@@H](C)c3ccccc3)CC(=O)N21 2108435 IQFIOUOQMISOIJ-TVIOGVOPSA-N 449.554 4.922 0 40 IJAB biogenic COc1cccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1OC 2389060 CNAYAYQWGPUKMH-JOCHJYFZSA-N 447.487 4.758 0 40 IJAB C[C@H]1CCCCN1C(=O)CSCC(=O)Nc1nc(-c2ccc(Cl)s2)cs1 2723398 BKWPNHLUWQBSOX-NSHDSACASA-N 430.020 4.598 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12 3491097 GVJMKAKXJZIZMS-UHFFFAOYSA-N 426.687 4.925 0 40 IJAB O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc2N1Cc1ccccc1 8840702 AQAJFMUVMOQGRF-UHFFFAOYSA-N 440.952 4.761 0 40 IJAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccc(-c2ccc(F)cc2)s1 9252887 MNRYWKLSPPEJSJ-UHFFFAOYSA-N 443.525 4.955 0 40 IJAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1 9409221 QPHRRUZMPXBBOK-RUZDIDTESA-N 449.551 4.669 0 40 IJAB CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 9460910 SWYPIPBGSLBPOH-UHFFFAOYSA-N 445.544 4.688 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N3CCc4sccc4[C@@H]3c3ccccc3)ccc12 9477833 QLKHYXRYPVKFFR-VWLOTQADSA-N 431.513 4.716 0 40 IJAB CCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1 9666919 DYBOFVFWLLRKCT-UHFFFAOYSA-N 436.002 4.726 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C 9762497 XHPHZXLVKOOEKQ-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(F)c1 9871457 ADEBNRBSJOQJKB-UHFFFAOYSA-N 449.511 4.834 0 40 IJAB COc1ccc(-c2cc3ncn(Cc4cc(Cl)c5c(c4)OCCO5)c(=O)c3s2)cc1 9952132 CUOASQILTGTGJM-UHFFFAOYSA-N 440.908 4.607 0 40 IJAB O=C(COc1ccc(Br)cc1Br)N1CCC[C@@H]1c1ccccc1 9956811 ZGFLPKKJCJEJJC-MRXNPFEDSA-N 439.147 4.954 0 40 IJAB O=C(Cc1c(F)cccc1Cl)OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 11028397 AJVZYQDQWHUZAW-KRWDZBQOSA-N 446.887 4.597 0 40 IJAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 11905208 HYRBEVBGSPPBEM-HXUWFJFHSA-N 440.341 4.671 0 40 IJAB Cc1cc(C(=O)N2CCC[C@H](c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)C2)sc1C 12183630 OHSOMNRUCXLWME-HACGYAERSA-N 426.508 4.889 0 40 IJAB COc1cc(-c2nc(CC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cs2)cc(OC)c1OC 12406698 FODDSIUXGYECCQ-MZNJEOGPSA-N 444.597 4.806 0 40 IJAB C[C@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1sccc1C(N)=O 12577253 FSEBRIALFHRILT-NSHDSACASA-N 440.575 4.638 0 40 IJAB O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(-n2ccnc2)c(F)c1 12627260 YRROFQBRFHGOSI-NTEUORMPSA-N 426.373 4.684 0 40 IJAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 12865947 ZZKGJAHIXGVFFD-XFLMGFCPSA-N 444.015 4.938 0 40 IJAB biogenic CCCc1noc([C@@H](C)Sc2nc3ccccc3c(=O)n2-c2cc(C)ccc2OC)n1 13012882 FUGPIIJZYHOCIS-OAHLLOKOSA-N 436.537 4.892 0 40 IJAB CCn1c(-c2ccc(Cl)cc2)nn(CN(C)Cc2ccc(OC)c(OC)c2)c1=S 13069281 KPZHXPLBSYSUNQ-UHFFFAOYSA-N 432.977 4.861 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1 13512154 CUQFYJXSBXNSDU-UHFFFAOYSA-N 434.521 4.965 0 40 IJAB COc1ccc(C2=C/C(=C3/N=C(c4ccccc4)OC3=O)c3cc(OC)ccc3O2)cc1 13609493 PKDKJRHLDYQPIP-FLFQWRMESA-N 425.440 4.852 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(CC)S(=O)(=O)c1cc(Cl)ccc1Cl 16162293 COQQQGDIAUEEAQ-UHFFFAOYSA-N 443.396 4.768 0 40 IJAB Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)on1 19119894 YXKFMDQGYVVELD-AWEZNQCLSA-N 435.450 4.709 0 40 IJAB O=C(CCc1ccno1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1 19373227 PQRHAJOVCMGUPQ-QFIPXVFZSA-N 440.507 4.567 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)c2ccccc2)C1 19447269 LNCWGWYNAUSUDN-NDEPHWFRSA-N 441.575 4.596 0 40 IJAB Cc1cccc(Cc2cc(C)nc([C@H]3CCCN3C(=O)c3cc(C)nc4ccnn34)c2)c1 19691964 LXKDCQFTWCQWTB-HSZRJFAPSA-N 425.536 4.618 0 40 IJAB CN(C)C(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)C2CCCCC2)CC1 19700130 OVWMKKWBBCAPAB-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB CCc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3cc(Br)ccc3n2)cc1 20212612 GJOACKUMOPCMMP-UHFFFAOYSA-N 438.369 4.614 0 40 IJAB COc1cc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ncccn2)ccc1OCc1ccccc1 20745891 QGZSMAZTOWRQSR-LJQANCHMSA-N 441.491 4.682 0 40 IJAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)no2)cc1 21805318 JJSZICSPFQXMJT-NRFANRHFSA-N 425.916 4.571 0 40 IJAB CC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1 21959761 PIJGGGXIMULUIX-UHFFFAOYSA-N 440.515 4.776 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n1 22357413 ZVGXEOQOPSSKKJ-VXGBXAGGSA-N 434.924 4.631 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607758 ZASFSECVQGYTFI-UHFFFAOYSA-N 430.888 4.602 0 40 IJAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CCC[C@H]1c1cccs1 24630505 LUHIGHKHPCXFFW-HNNXBMFYSA-N 449.001 4.565 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)COc1cccc(C)c1C)CC2 29700914 HPUQTDSYMYKPHI-RUZDIDTESA-N 437.561 4.935 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1cccc(Cl)c1 35897925 MQPCKZSOBXSWJZ-OQUILHJVSA-N 445.924 4.625 0 40 IJAB Cc1ccc2nc(CSCC(=O)N(C3CCCCC3)C3CCCCC3)cc(=O)n2c1 40161368 VWEBUERARFAEJZ-UHFFFAOYSA-N 427.614 4.730 0 40 IJAB CCCNC(=O)c1ccc(NC(=O)NC2(c3ccc(Br)cc3)CCC2)cc1 65594073 DLJWIUITGMYPBL-UHFFFAOYSA-N 430.346 4.790 0 40 IJAB COc1cc(C(=O)Nc2ccc(Oc3cccc4[nH]ccc34)nc2)cc2c1OCCCO2 72403818 KCUBLWYVQAHBNF-UHFFFAOYSA-N 431.448 4.777 0 40 IJAB CCn1c([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)c(C)[nH]c2=O)nc2ccccc21 79020893 JIIPIIKBXDHKLE-HSZRJFAPSA-N 426.520 4.697 0 40 IJAB CC(C)(C)OC(=O)N[C@H](COc1cncc(Br)c1)Cc1c[nH]c2ccccc12 79069703 LIKXKTWTVNLBOR-INIZCTEOSA-N 446.345 4.840 0 40 IJAB CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 101176622 GIVHQZBGYVLNFQ-ZRBLBEILSA-N 448.906 4.790 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1 223118587 QTQGBLFSYVFCGG-VQTJNVASSA-N 428.548 4.625 0 40 IJAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCCOC(C)C 223125329 ITTKZTQXADPHNF-QHCPKHFHSA-N 445.003 4.621 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223267076 PLKGZBHBTMSKNI-SFHVURJKSA-N 427.759 4.743 0 40 IJAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1CSc1ccccc1 224328959 HZKSSVNLCCKOID-UHFFFAOYSA-N 432.589 4.946 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 225043374 BWGJROGZLUQMON-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CCCc1ccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1 225198607 SIVZYTVQIBXFLY-MOHJPFBDSA-N 432.520 4.507 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)c(C)c1 225540599 SGKPSIVYYGESNM-AREMUKBSSA-N 428.576 4.540 0 40 IJAB COc1ccccc1CN(C(=O)COc1c(OC)cccc1C(=O)O)[C@@H](C)c1ccccc1 257285306 PGNUTZIFRRMFSR-SFHVURJKSA-N 449.503 4.571 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccccc2C)cc1 408621194 OOZPPHIRVOGXGI-UHFFFAOYSA-N 428.598 4.728 0 40 IJAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2ccc(Cc3ccccc3)cc2)CC1=O 408673028 WEBQEVNIMHXYOF-IBGZPJMESA-N 435.907 4.898 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1C 408680562 NNCXLEBALFHQFC-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1ccc(Sc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)cc1 409106244 MUSYRTXWFSBNBQ-DEDYPNTBSA-N 447.516 4.579 0 40 IJAB CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1C 409245852 ZWXHPYDEFZLSLR-UHFFFAOYSA-N 432.973 4.836 0 40 IJAB CCOC(=O)c1sc2[nH]c([C@@H](C)N[C@@H](C)c3ccccc3OC(C)C)nc(=O)c2c1C 572621647 IETQKMGDAMKIBZ-LSDHHAIUSA-N 443.569 4.669 0 40 IJAB NC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cccc(F)c3)CC2)s1 602234 QESXTNJNPLVEOR-UHFFFAOYSA-N 439.531 4.909 0 40 IJAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(I)cc1 629389 KWUPWUREUIVXNC-UHFFFAOYSA-N 445.285 4.920 0 40 IJAB O=C(c1cccc2ccccc12)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 782979 WNTMXCSEXOVBDY-UHFFFAOYSA-N 434.539 4.956 0 40 IJAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)c1 883828 PJZIPROYPTZNBM-UHFFFAOYSA-N 449.454 4.910 0 40 IJAB CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C)nc1C 933033 UNXBXQKHAKTUBV-UHFFFAOYSA-N 445.566 4.614 0 40 IJAB CC(=O)COC(=O)c1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1 991733 SFTJJVSIUNYTSP-UHFFFAOYSA-N 449.846 4.679 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c3c(sc2n1)C[C@H](C)CC3 1326209 KVSZADZNTJLHSH-GFCCVEGCSA-N 441.578 4.627 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3Cl)cc2c1 1327118 QJTVORPYKIPPHF-LJQANCHMSA-N 439.943 4.957 0 40 IJAB O=C(NCc1ccc(Br)cc1)C(=O)c1c(-c2ccccc2)cc2ccccn12 1774885 LHRZUIACEDKFPU-UHFFFAOYSA-N 433.305 4.868 0 40 IJAB CCc1cc(=O)oc2cc(C)cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c12 2112946 SWOZHASTTGNWIZ-UHFFFAOYSA-N 443.540 4.900 0 40 IJAB biogenic CCOc1ccc(C(=O)c2cn(Cc3ccc(OC)cc3)c3c(F)cc(F)cc3c2=O)cc1 2687722 PFBYVCKFFKFVKS-UHFFFAOYSA-N 449.453 4.966 0 40 IJAB O=C(NCc1ccccc1Cl)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 2938438 ZTZIZLKCYCKTFM-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(C)C 3364791 LQYLODDECQZUKL-UHFFFAOYSA-N 444.000 4.836 0 40 IJAB Cn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1ccc(C(C)(C)C)cc1 5319628 OMIMZZYTNCPBBU-UHFFFAOYSA-N 427.574 4.796 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC 8915389 YOEFSLPNSJHXFF-JOCHJYFZSA-N 449.434 4.678 0 40 IJAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@H]3C(=O)NCCc2c[nH]c3ccccc23)cc1 9132366 XYRUGZBNAVGMBD-LJQANCHMSA-N 444.560 4.574 0 40 IJAB Cc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c1 9199362 RHCULFYGHYKJJI-OAHLLOKOSA-N 426.929 4.581 0 40 IJAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccc(C)cc3)CC2=O)c1 9291290 XRWVUYYXROSLQW-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(Cl)cc1 9328202 HGHRLSQMYMFTBR-UHFFFAOYSA-N 427.957 4.901 0 40 IJAB CCOc1ccc2nc(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)[nH]c2c1 9466411 ZAKAEQRGHQAUOO-CYBMUJFWSA-N 426.567 4.883 0 40 IJAB CCN(CC)c1ccc(-c2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1 9670936 RTUJEMIYSQAYEF-UHFFFAOYSA-N 441.582 4.790 0 40 IJAB C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)N1CC(=O)Nc2ccccc21 9726359 OXZHDOJMHSJSLZ-CQSZACIVSA-N 446.557 4.824 0 40 IJAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(C)s2)c1 9727556 MDNSBGXCKWRZHI-UHFFFAOYSA-N 429.567 4.699 0 40 IJAB Fc1cccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)c1 9762064 OGVZQSBHSTZXFZ-UHFFFAOYSA-N 435.290 4.641 0 40 IJAB CN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cc(F)cc2s1 10066346 XDBHIYDBOWKBRE-UHFFFAOYSA-N 446.342 4.607 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)cc(OCC)c1OCC 10702619 XBBPFHSDOMHUAW-UHFFFAOYSA-N 439.512 4.731 0 40 IJAB Cc1sc2nc(C(C)C)n([C@@H]3CCCN(C(=O)Cc4ccc(F)cc4)C3)c(=O)c2c1C 12184163 VFSFDOAFUITANE-LJQANCHMSA-N 441.572 4.744 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12466635 GELAXHYEDUJFCN-NSHDSACASA-N 439.773 4.500 0 40 IJAB COc1cc(C(=O)[C@H](CC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc(OC)c1OC 12531187 KDTRURNWJRLJKO-SFHVURJKSA-N 444.487 4.828 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1 12576993 YXJFBLGFCINXNA-FQEVSTJZSA-N 436.581 4.554 0 40 IJAB O=C(CSc1nnc(NCc2ccco2)s1)Nc1nc(-c2ccc(F)cc2)cs1 13120983 RJCANLNREJFKHJ-UHFFFAOYSA-N 447.542 4.737 0 40 IJAB Cc1ccc2c(c1)C(=O)C[C@H]([C@@H]1CCCN(C(=O)c3ccc(Cc4c(C)noc4C)o3)C1)O2 13227506 LFPCSCJBSKYSGV-IQGLISFBSA-N 448.519 4.670 0 40 IJAB O=C(COC(=O)C(OC(=O)c1ccco1)(c1ccccc1)c1ccccc1)c1ccccc1 13856644 ZTYWLYDKGJJVDY-UHFFFAOYSA-N 440.451 4.806 0 40 IJAB O=C(NCCc1ccc(OC(F)F)cc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 14241493 OBFYUORGGNOBFE-UHFFFAOYSA-N 448.473 4.567 0 40 IJAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1nc(CN2CCCCC2)cs1 14525922 OQKGWERHLHZJDC-UHFFFAOYSA-N 448.596 4.513 0 40 IJAB CC1CCN(Cc2csc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)n2)CC1 14527501 CEDFOYHKXQJERT-UHFFFAOYSA-N 430.574 4.974 0 40 IJAB CSc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 15305897 AJXMLFWWVAMDEW-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB CCn1nc2c(c1C(=O)N1CCC[C@@H](c3ccc(Cc4ccc(F)cc4)cn3)C1)CCCC2 19690245 NOPMDHRQJSDDIB-OAQYLSRUSA-N 446.570 4.927 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2ccc3c(c2)CCCN3C)n1 19694431 CZMUKURFHLYVQN-DEOSSOPVSA-N 441.579 4.569 0 40 IJAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1 20234524 ZROFCGNAEMUKFD-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2cccc(Cl)c2)CC1 20736779 MJJYUPSQURMYOL-IBGZPJMESA-N 448.748 4.532 0 40 IJAB CCOc1ccc(C(=O)CCC(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)cc1 22293828 JEOPSVRQWKSYSC-CALCHBBNSA-N 429.586 4.621 0 40 IJAB C[C@@H]1C[C@@H](C)CN([C@@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)C1 22852121 VXLOWTPWCAVFAY-LBTNJELSSA-N 426.517 4.963 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(Cc4ccsc4)CC3)cccc2c1=O 24113361 ZAZGCOFNNNMKSK-UHFFFAOYSA-N 444.556 4.788 0 40 IJAB O=C(NCC(F)(F)F)c1ccc(CN(Cc2ccccc2Br)C2CC2)cc1 29698243 BYEZXLKITYGSAA-UHFFFAOYSA-N 441.291 4.906 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2cnn(Cc3ccccc3Cl)c2)cc1OC 32895202 YRCMPBPYBZEPOA-FQEVSTJZSA-N 425.916 4.579 0 40 IJAB C[C@H](CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N(C)c1ccccc1 46809439 OVFZRCVKCJQDME-CQSZACIVSA-N 436.865 4.799 0 40 IJAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@H](c4ccc(F)cc4)[C@@H]32)c1 66091738 HFUODYSENTUUDB-PMACEKPBSA-N 433.487 4.560 0 40 IJAB Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 71326447 SRCQFZUEZAYHTA-UHFFFAOYSA-N 448.379 4.859 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2NC(=O)OC(C)(C)C)cc1 72214417 YZFQXONQWGMUTK-IBGZPJMESA-N 431.558 4.653 0 40 IJAB O=C(N[C@H]1CCCC[C@@H]1n1cccn1)c1csc(-c2cc(Br)cs2)n1 72307217 FQUZQZFXSVWAND-JSGCOSHPSA-N 437.388 4.744 0 40 IJAB CC[C@H](Oc1ccccc1OC)C(=O)N1CCC(c2ccc(Nc3ccccn3)cn2)CC1 72374270 SLHAPNGLVVEWSE-QFIPXVFZSA-N 446.551 4.792 0 40 IJAB COCCn1c(C)c(CN2CCC[C@@H]2c2cccc(Nc3ncccn3)n2)c2ccccc21 72375779 CXBXDJWBTQLUTE-XMMPIXPASA-N 442.567 4.862 0 40 IJAB Cc1ccc(C(=O)Oc2cccc([C@H]3CN(C(=O)c4ccc(C)s4)CCO3)c2)s1 95460626 JSWVCKLHMUTCCC-GOSISDBHSA-N 427.547 4.859 0 40 IJAB COc1cccc(-c2noc(-c3cn(-c4cccc(OC)c4)c(=O)c4ccccc34)n2)c1 96324272 JXPVYRQBQKVIAM-UHFFFAOYSA-N 425.444 4.725 0 40 IJAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1)c1ccccc1O 96487570 SFHCMLVJBXHSDB-LZSOQCRASA-N 446.459 4.558 0 40 IJAB CCOC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 218879135 DDPRWFSSBLASJB-UHFFFAOYSA-N 434.330 4.941 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 222552321 XZHYZEQVWBXERX-NRFANRHFSA-N 430.976 4.668 0 40 IJAB CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1OC 222578621 VEKZNRXCZWBWCO-IGNZVWTISA-N 448.386 4.841 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 223281572 BFJXVJVGNKKXGG-LJQANCHMSA-N 428.548 4.662 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)Cc3cccc(F)c3)ccc2C)cc1 224101340 UZYGLTPEIZYXOA-UHFFFAOYSA-N 426.513 4.516 0 40 IJAB CN(c1ccc(C(=O)Nc2ccc(F)cc2F)c(Cl)c1)S(=O)(=O)c1ccccc1 224232366 JIGBRGPTMQZVSI-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(F)c2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224317856 NDZPLVZXNHRQKX-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225424331 HUEZPCYOWPQFEQ-QFIPXVFZSA-N 447.044 4.949 0 40 IJAB COC(=O)c1ccccc1NC(=O)CCc1nc(-c2ccc(-c3ccccc3)cc2)no1 225832308 IERCFYUGKRTDQI-UHFFFAOYSA-N 427.460 4.762 0 40 IJAB CCn1c(Nc2cccc([C@H]3CN(C(=O)C4CCCCC4)CCO3)n2)nc2ccccc21 257295512 QYPFDSKOFLPVLY-JOCHJYFZSA-N 433.556 4.675 0 40 IJAB COc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4S[C@@H]4C=CC=C[C@@H]43)n2)cc1 408541561 BZSJDBNJLPZTOO-PKOBYXMFSA-N 448.573 4.575 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccccc3Cl)C(=O)[C@H]21 408685067 OMQZPSYCJZKNHW-LIVBEALHSA-N 443.330 4.748 0 40 IJAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 409237860 XOEWYKYSOSVSJV-GZTJUZNOSA-N 449.732 4.984 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCO[C@]4(CCc5ccccc54)C3)c3c(C)noc3n2)cc1 512239183 MKSBKUKRTTYHCU-HHHXNRCGSA-N 439.515 4.821 0 40 IJAB Cc1cc(NC(=O)c2cc(O)nc3ccc(F)cc23)n(-c2cccc(C(F)(F)F)c2)n1 606167625 WYQFNDKADWJGEZ-UHFFFAOYSA-N 430.361 4.845 0 40 IJAB CCOc1ccccc1N1CCN(c2cc(Sc3ccc(Cl)cc3)nc(N)n2)CC1 1398301 RAQXJBDDTPCWSZ-UHFFFAOYSA-N 441.988 4.589 0 40 IJAB CCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1ccccc1OC 1438166 ZLZDZWPBHLNBFF-UHFFFAOYSA-N 435.520 4.810 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 2447746 XRHUYSIAVLMCHW-UHFFFAOYSA-N 434.521 4.716 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)n2-c2ccccc2)c1 2634251 VRSGJGGYUMDJQX-UHFFFAOYSA-N 432.549 4.873 0 40 IJAB FC(F)c1cc(C2CC2)n(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1 2731180 YILAXPZISKAQRA-UHFFFAOYSA-N 427.484 4.586 0 40 IJAB COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)CCC4CCCCC4)CC3)nc12 4727422 HEEGKQJOILSFQI-UHFFFAOYSA-N 425.573 4.570 0 40 IJAB O[C@@](CCN1CCCCC1)(c1cccs1)[C@](O)(CCN1CCCCC1)c1cccs1 4990877 HBXJXJWAEPGUAF-ZEQRLZLVSA-N 448.698 4.637 0 40 IJAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1 8707610 JEUIFPJYTNNRSH-LJQANCHMSA-N 431.565 4.644 0 40 IJAB CCCCn1nc(C)c(C(=O)N(C)Cc2cc(Br)ccc2OC)c1Cl 8709642 NZCVEMXNDAOSKO-UHFFFAOYSA-N 428.758 4.688 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1NCc1cccnc1 8844629 MGEHWXQHPWVXNC-UHFFFAOYSA-N 431.926 4.896 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](c2ccccc2)c2cccs2)o1 9053256 HCHVXNDRQBVDGE-HXUWFJFHSA-N 437.546 4.805 0 40 IJAB CCn1cc(C(=O)N(C2=N[C@H](C)CS2)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21 9125787 JSZCTAXJGAHDBM-CQSZACIVSA-N 440.956 4.516 0 40 IJAB O=C(CCc1ccccc1)Nc1nc(-c2ccc(I)cc2)cs1 9434073 PERHYTDWYVVJFD-UHFFFAOYSA-N 434.302 4.986 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 10357707 QUZCXKWWPUOPFU-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 12538323 HXBPXNOLKLJJFW-UHFFFAOYSA-N 447.303 4.789 0 40 IJAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1-c1ccc(F)cc1)N(C)C 12554700 QHRQPBPQXQGJNV-INIZCTEOSA-N 449.555 4.913 0 40 IJAB Cc1[nH]c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc1Cc1ccccc1 12559446 WGLFQENUWJCMBR-NRFANRHFSA-N 437.540 4.762 0 40 IJAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NC(c1ccccc1)c1ccccc1 12780612 YMLQSLYLGUSUSP-UHFFFAOYSA-N 444.560 4.795 0 40 IJAB O=S(=O)(c1ccc(F)cc1Cl)N(Cc1cccs1)c1ccc2c(c1)OCCO2 12823249 WYPUNDCVUSAFRE-UHFFFAOYSA-N 439.917 4.707 0 40 IJAB Cc1cccc(NC(=O)CN(C)C(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)c1C 12874854 RJPJJCVCQPQRNJ-UHFFFAOYSA-N 448.548 4.896 0 40 IJAB CCOCCCn1c(S[C@H](C)c2nc(C(C)C)no2)nc2cc(Cl)ccc2c1=O 12911515 ZSBQJDVRKHGVKE-CYBMUJFWSA-N 436.965 4.836 0 40 IJAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1 13147548 QVVAQURUYQWTRZ-UHFFFAOYSA-N 449.381 4.778 0 40 IJAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(C)c(C)cc3cc2CC)n1 13503581 CNIKTUFVKHCHLP-UHFFFAOYSA-N 443.594 4.707 0 40 IJAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cccc(Br)c4)c3)nn12 14273223 FBPHCNXYENFPTR-UHFFFAOYSA-N 442.342 4.738 0 40 IJAB O=S(=O)(Nn1c(-c2ccccc2)nnc1-c1ccccc1)c1ccc2ccccc2c1 15021788 GMEJKCSVZFTEQJ-UHFFFAOYSA-N 426.501 4.698 0 40 IJAB CCOc1ccc(N2C(=O)CN(c3ccc(C)c(C)c3)C(=O)[C@@H]2c2ccc(OC)cc2)cc1 15413008 LWRLQXPKBMWVMJ-SANMLTNESA-N 444.531 4.832 0 40 IJAB Cc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 15731977 JXPYNNZOWAZQPX-UHFFFAOYSA-N 448.573 4.881 0 40 IJAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)Cn1cnc2c(oc3ccccc32)c1=O 15830964 ZGYQVZRQWQAOQX-UHFFFAOYSA-N 447.878 4.715 0 40 IJAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N12 15997010 LEHDGEHPOHUFBQ-YIPGRGJBSA-N 448.522 4.639 0 40 IJAB COc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1ccccc1 16411140 VOMKQIGXNMJJPD-KPKJPENVSA-N 436.103 4.766 0 40 IJAB CC(C)C(NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)C(C)C 16575007 IJUDFIWVGAJOQT-UHFFFAOYSA-N 437.005 4.717 0 40 IJAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3O)nc2c1 17098425 RCMRUFDUOFDYQL-JXMROGBWSA-N 433.489 4.882 0 40 IJAB O=C(COC(=O)c1ccc(NC(=O)c2ccco2)cc1)Nc1cccc(Cl)c1Cl 17884059 UGLJWLLYILTFLE-UHFFFAOYSA-N 433.247 4.634 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19645100 KOWNRXAXXUDPOP-BMFZPTHFSA-N 446.613 4.621 0 40 IJAB COc1ccc(NC(=O)C[C@H]2C(=O)N(CCC3=CCCCC3)c3nc4ccccc4n32)cc1 19962059 QSXMSZUWZPXTOB-QHCPKHFHSA-N 444.535 4.852 0 40 IJAB Cc1ccccc1-c1nc(NC(=O)CSc2ncnc3sc4c(c23)CCC4)ns1 20059921 ONQRHBUJAZSLFY-UHFFFAOYSA-N 439.591 4.738 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c(C)c1 20489771 PDAOHWCQZJASFD-HXUWFJFHSA-N 428.598 4.668 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(CC)cc1 20802708 RAGXVRMIVMHYPV-DHIUTWEWSA-N 433.552 4.760 0 40 IJAB Cc1ccc2nc(COc3ccccc3NC(=O)Nc3ccc(C)c(C)c3)cc(=O)n2c1 21156922 XVTRWPHELWPVRR-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CCOc1c(Br)cc(Br)cc1CNCc1ccc(OC)cc1 22076792 RSNAOGIHYGVMOL-UHFFFAOYSA-N 429.152 4.909 0 40 IJAB COc1ccc(CCNC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1OC 22258282 JTANUXZNQASQAH-UHFFFAOYSA-N 425.912 4.909 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1C 22308995 FOMOSUGJEPKFCQ-LJQANCHMSA-N 440.540 4.515 0 40 IJAB COc1cccc(C(=O)COC(=O)c2ccc(Cl)cc2NC(=O)c2cccs2)c1 25279511 DTGYJDFSPBOCPN-UHFFFAOYSA-N 429.881 4.702 0 40 IJAB O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccccc1OC(F)(F)F 26831980 PCPSOBCEWKDPKD-UHFFFAOYSA-N 428.823 4.550 0 40 IJAB C[C@H]1Cc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2N1C(=O)c1ccccc1 28206902 WIYBMVCZAAUGNX-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cc(Cl)cc(Cl)c1 28208566 AFKXYJWZBXIKKA-UHFFFAOYSA-N 441.380 4.739 0 40 IJAB O=C(NCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30851704 XZRTYYFDOPGKQD-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CC(=O)N(c1nc(Cn2cnc3sccc3c2=O)cs1)c1c(C)cc(C)cc1Cl 31641147 JQBXDBDSZRKAQS-UHFFFAOYSA-N 444.969 4.918 0 40 IJAB CC(C)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1 32623810 XUDDJNHAZGXHBI-UHFFFAOYSA-N 448.903 4.586 0 40 IJAB CN1CCc2nc(NC(=O)c3ccccc3-c3ncc(-c4ccc(F)cc4)o3)sc2C1 32795560 JMDVKVBAHLDXEA-UHFFFAOYSA-N 434.496 4.844 0 40 IJAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@H]3C2=O)c(C)c1 34259813 MJRFWFVTWDACHE-ZLNRFVROSA-N 434.442 4.633 0 40 IJAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Br)c1 34930618 OHCQHRTXXXRBGL-UHFFFAOYSA-N 434.359 4.705 0 40 IJAB COc1ccccc1-c1cnn2c1N=C(O)C[C@H]2C(=O)Nc1cccc(OC(F)(F)F)c1 35684803 GDZYMOYEPNPPBU-INIZCTEOSA-N 446.385 4.629 0 40 IJAB CCn1ncc(Cl)c1CNC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2CC 36613634 UEMBKMSLYUNGQM-UHFFFAOYSA-N 436.947 4.535 0 40 IJAB CN(C(=O)COc1ccc(F)cc1Br)[C@@H](c1ccccc1)c1ccccn1 40134784 ZFMXPUMGIXTIET-NRFANRHFSA-N 429.289 4.610 0 40 IJAB Cc1ccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(Br)cc2)cc1 59502186 WMDRZAREKWWPNH-UHFFFAOYSA-N 449.304 4.658 0 40 IJAB CC[C@H](NC(=O)CCCOc1ccccc1)c1noc(-c2cccc(Br)c2)n1 72275056 QOJOUUBKIZMHRQ-SFHVURJKSA-N 444.329 4.926 0 40 IJAB O=C(c1ccc(F)cc1)N1CC[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 72380035 OVSIFHBNNVRXRJ-INIZCTEOSA-N 447.432 4.819 0 40 IJAB COc1ccc(Br)cc1-c1nc(CN2CCC[C@@H](c3ncc[nH]3)C2)cs1 95962948 NOVFYLJEFTWWEQ-CYBMUJFWSA-N 433.375 4.684 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 101188685 KODIOIMDBRBIDO-UHFFFAOYSA-N 448.548 4.770 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1C 101189436 OUMTZZPSZGVDBU-UHFFFAOYSA-N 445.386 4.516 0 40 IJAB COc1cc([C@H]2C3=C(O)CCCC3=Nc3sc(C(C)=O)c(N)c32)cc(OC)c1OC 102594736 NVUDPOVWVAWLJJ-INIZCTEOSA-N 428.510 4.773 0 40 IJAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@H](c4ccc(OC)c(OC)c4)C3=C(O)C2)cc1 102737535 MKQVRACFRHRUGC-OYHNWAKOSA-N 448.479 4.724 0 40 IJAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 106119953 OVCJOTGJGNLMAP-UHFFFAOYSA-N 449.919 4.576 0 40 IJAB Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCOCC4)cc3)o2)cc1C 108935119 BHGNTFIPTWSYDG-UHFFFAOYSA-N 435.549 4.527 0 40 IJAB Cc1ccc(N2C(=O)C[C@@H](Nc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1 113563996 WJGXPCBXJOSZGV-OAQYLSRUSA-N 430.533 4.548 0 40 IJAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1CCc1ccccc1)c1ccccc1 206595712 NQAJZTBYZSVWIB-UHFFFAOYSA-N 449.601 4.846 0 40 IJAB CN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(F)c(Cl)c2)S1(=O)=O 219179417 RSQPSTQGIKYPSN-UHFFFAOYSA-N 442.899 4.657 0 40 IJAB CCc1ccc(N([C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1 220279463 XWFMSMYOPVBVOK-GOSISDBHSA-N 438.549 4.835 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222485932 PKZWYOUUQVQBMV-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223287571 NLZCSNGGIMALJO-VXKWHMMOSA-N 441.000 4.838 0 40 IJAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223629862 GRZHCQDSTXVZBE-UXHICEINSA-N 445.997 4.834 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C 223817710 ZWGDOFOEKXTDMZ-QFIPXVFZSA-N 428.548 4.545 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(C)cc3)c2)cc1 224069840 NWGMGAPZJLGQRX-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CN(Cc1cccc(F)c1)C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224103823 OWWNTGOEPZUEFF-UHFFFAOYSA-N 432.904 4.552 0 40 IJAB Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1C 224263155 CHXKDMWUUMETIG-OYDLWJJNSA-N 432.593 4.856 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1F 224350673 FTKPCHPRZNLISM-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1COc1cccc(C)c1 224387699 YLCYFWKKLIAZDN-UHFFFAOYSA-N 430.548 4.935 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1 225421675 OKKMKLPZIPZFJN-ZWKOTPCHSA-N 433.017 4.807 0 40 IJAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1 225535017 HIJPIQQRFSJSTC-UHFFFAOYSA-N 426.501 4.787 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225557299 YEHYCTVFHZMGFA-NZQKXSOJSA-N 426.626 4.950 0 40 IJAB CC[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccc(OC)c(OC)c1 225587974 CIDMTUPZJIYJQZ-NRFANRHFSA-N 448.966 4.976 0 40 IJAB COc1ccc(CN(C(=O)CCc2cccc3ccccc23)[C@@H](C)C(=O)NC(C)C)cc1 225680149 WWTKZKMBCKKJSY-FQEVSTJZSA-N 432.564 4.723 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3cccc(C)c3)CCOCC2)ccc1OCC(C)C 225772264 GKIQPJBWDISQFP-UHFFFAOYSA-N 439.552 4.893 0 40 IJAB COc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1 225786827 VSYKPVCTIAQGPF-LLVKDONJSA-N 429.767 4.865 0 40 IJAB COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225909701 JVKDMEDEHACUAK-OAHLLOKOSA-N 437.367 4.539 0 40 IJAB COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)ccc1OC(F)F 257223445 DXJJDDSJVDHYHG-GNAKVKTMSA-N 437.527 4.951 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CN(C(=O)c3ccncc3)CCO2)n1 257275364 NPAGKWBIDQTUKH-JOCHJYFZSA-N 441.453 4.608 0 40 IJAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(Cl)cc2)C[C@@H]1Oc1ccccc1 257287846 PRSWUEVKBVTDKV-UPVQGACJSA-N 430.976 4.743 0 40 IJAB COc1ccc(C2(C(=O)N3CCC[C@H](Cc4ccc5ncccc5c4)C3)CCOCC2)cc1 257296919 RFABFNSUSITMOP-JOCHJYFZSA-N 444.575 4.773 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3ccccn3)CC2)c(O)n1 257310621 UFXJOKDCSJGQEW-WGSAOQKQSA-N 445.567 4.775 0 40 IJAB CC(=O)Nc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3C[C@@H]4[C@@H](c5ccccc5)OCC[C@@]42C3)cc1 257331100 XRISUEHKSYAGRK-WICZROIOSA-N 432.564 4.957 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Br)c1OC 260784164 VEKZNRXCZWBWCO-NXOUGTEYSA-N 448.386 4.841 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 408662630 GFKFTDBEYNGKTI-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1cccc(NC(=O)c2ccccc2C(=O)O)c1 408673894 VZJCAXRSIBBTSS-UHFFFAOYSA-N 428.366 4.908 0 40 IJAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N[C@H](C)CCc2ccccc2)cc1 408680051 YCRDMOIWIQFZOO-LJQANCHMSA-N 426.516 4.935 0 40 IJAB COc1ccccc1NC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 408699729 VZMFSABYJBAPBY-UHFFFAOYSA-N 449.308 4.958 0 40 IJAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(Br)c1 408703121 DSHOOLWFXFDLGU-UHFFFAOYSA-N 445.338 4.530 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 409114292 GUEAEPQVSUWHHI-UHFFFAOYSA-N 440.540 4.785 0 40 IJAB CC(C)(C)OC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3nc(C(F)(F)F)cn3c2)c2ccccc21 1530505420 IDMCHIVLKCWGDC-SJORKVTESA-N 445.441 4.653 0 40 IJAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 797508 SPANEGQXBPZERZ-UHFFFAOYSA-N 436.368 4.948 0 40 IJAB Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)cc1 1363243 FGQUDIAQUASFOY-KRWDZBQOSA-N 431.945 4.575 0 40 IJAB CC1CCN(C(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)CC1 1376506 BWUQAJPWYZUGAU-UHFFFAOYSA-N 443.642 4.692 0 40 IJAB Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1ccccc1Br)CC(=O)N2 1509734 YUGMBFINTBFQPC-QFIPXVFZSA-N 435.321 4.941 0 40 IJAB O=C(CCCCCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Br)c1 2322561 YODSCAZJCDAMFG-UHFFFAOYSA-N 429.314 4.634 0 40 IJAB CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 2402189 ZGZCXDLSWIZNMC-IBGZPJMESA-N 431.319 4.597 0 40 IJAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccc(OCc2ccccc2)cc1 2634363 WMMCHNCDAXKTFS-UHFFFAOYSA-N 436.817 4.738 0 40 IJAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)NCCc1ccccc1 2636344 RZCOYPJHMBGTFT-UHFFFAOYSA-N 432.545 4.582 0 40 IJAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCCOc1ccc(C)cc1 3297478 IYXSRZYWTNAUBD-KRWDZBQOSA-N 431.533 4.683 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 7497014 VYEDIERIQFBDRL-LFIBNONCSA-N 425.532 4.609 0 40 IJAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(Cl)c2)cc1 8867487 XVVFAULNAMRMGI-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 8875093 JMGQFMHDMLMDMT-UHFFFAOYSA-N 434.275 4.566 0 40 IJAB O=C(CSc1ncnc2sccc12)Nc1nc2ccc(Br)cc2s1 8898462 PECKPJUYIKOXOW-UHFFFAOYSA-N 437.369 4.794 0 40 IJAB CCc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 8920633 UGDLAXZUHDLTKK-UHFFFAOYSA-N 435.940 4.763 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 9227703 QIBDLUHHLPUUJM-QFIPXVFZSA-N 436.577 4.750 0 40 IJAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238291 VQQKSLZENUGXGR-VXKWHMMOSA-N 441.560 4.905 0 40 IJAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9254712 SUSBLTWKESXEBV-QGZVFWFLSA-N 440.927 4.872 0 40 IJAB CCOc1ccccc1[C@@H]1Oc2ccc(C)cc2C2=C1[C@H](c1cccnc1)N1NC=NC1=N2 9309781 YVPGWSJMYWZOBR-DQEYMECFSA-N 437.503 4.593 0 40 IJAB COCCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2cc(Cl)ccc2c1=O 9353929 QHBDJSDKZGBEHV-UHFFFAOYSA-N 447.000 4.574 0 40 IJAB CC(C)n1ncc2c(C(=O)NCCCc3nc4ccccc4[nH]3)cc(-c3ccccc3)nc21 9378396 SSEWFOYUYLFRIF-UHFFFAOYSA-N 438.535 4.918 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1 9536102 LHDPFKATJGWQCG-FQEVSTJZSA-N 440.544 4.611 0 40 IJAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 9547170 ZKKZMWRZOCEOSW-QGZVFWFLSA-N 438.487 4.819 0 40 IJAB CSCC[C@H](NC(=O)c1c(C)nn(Cc2ccccc2)c1C)c1nc2ccccc2[nH]1 9662259 MMSBKOGCEXKZSU-NRFANRHFSA-N 433.581 4.649 0 40 IJAB CCCCc1ccc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(N3CCOCC3)n2)cc1 9708825 MMVPKNKESJZIGO-UHFFFAOYSA-N 446.555 4.741 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 9832012 XGDDAAQGDPYJFX-UHFFFAOYSA-N 437.590 4.531 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1cccc(NS(=O)(=O)c2ccccc2)c1 10369732 SFUSFIXTYRNZQP-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 10441591 VIGYTNYDMRBFFF-MRXNPFEDSA-N 443.519 4.547 0 40 IJAB CC(=O)Nc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1 11694442 ZWDZGGUQXFYWJU-UHFFFAOYSA-N 444.466 4.801 0 40 IJAB CO[C@@H]1CCC[C@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccccn2)C1 12089191 CDIOBOIXETZOBJ-FCHUYYIVSA-N 430.552 4.581 0 40 IJAB Cc1ccc(C)c(OC[C@H](O)Cn2c([C@@H](C)NC(=O)c3ccccc3)nc3ccccc32)c1 12506099 YWEQXIULSGOPDF-IFMALSPDSA-N 443.547 4.584 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12637279 HVSPQGRWJBMTJX-NRFANRHFSA-N 438.553 4.503 0 40 IJAB Cc1cc(Br)ccc1SCC(=O)NC[C@@H](c1ccco1)N1CCCCC1 12872759 PCVXFHSJTVRJRB-KRWDZBQOSA-N 437.403 4.786 0 40 IJAB Cc1sc2nc(SCC(=O)N3CCCC[C@@H]3C)[nH]c(=O)c2c1-c1ccc(F)cc1 12877230 KUDLDTPOPHXRRR-LBPRGKRZSA-N 431.558 4.592 0 40 IJAB O=C(NCCNC(=O)c1sc2cccc(F)c2c1COc1ccccc1)c1ccccc1 12984213 VYTZLCQRRDWKBF-UHFFFAOYSA-N 448.519 4.779 0 40 IJAB CSc1ccc(N2C[C@@H](C(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)CC2=O)cc1 13004068 PBUGWTRUKFODAC-SFHVURJKSA-N 434.565 4.511 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCC(Cc2ccccc2)CC1 13112189 JAWNLVHHBIZHPC-UHFFFAOYSA-N 438.622 4.915 0 40 IJAB O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccccc12)N1CCCC1 13112773 KCZPBZZOSPCXPS-UHFFFAOYSA-N 428.355 4.774 0 40 IJAB CC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)N(c1ccccc1)S(C)(=O)=O 13711753 GMEUYCFCVYEVTQ-QFIPXVFZSA-N 449.576 4.998 0 40 IJAB COc1cc(CN[C@@H](C)CCc2ccccc2)ccc1Oc1nnnn1-c1ccccc1 13726751 FDEBJRGBMVYWOD-IBGZPJMESA-N 429.524 4.574 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3Cl)c2)cc1 15650220 OWRQBYIXVRJRBB-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB COc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1cccc(Cl)c1 16973304 RPNJRJGKQOLZEK-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(CC)cc3)cc2s1 17095069 SOUCDKNLAFSIRE-UHFFFAOYSA-N 426.567 4.724 0 40 IJAB O=S(=O)(NCCc1csc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)CCCC2 17156830 ISVWOTDFQGPNEY-UHFFFAOYSA-N 432.998 4.863 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1 17307484 CHNONGWYBZKJFQ-UHFFFAOYSA-N 442.562 4.541 0 40 IJAB CCCOc1c(Cl)cc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)cc1OC 17364663 YQIBSNXQJOWNDN-UHFFFAOYSA-N 440.931 4.567 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4cc(C(C)C)on4)C3)noc2n1 19521985 YUBVBIIFXYGNEM-GFCCVEGCSA-N 436.434 4.935 0 40 IJAB Cc1cc(Oc2ccc(N(C)C)cc2)cc([C@@H]2CCCN(C(=O)c3c(C)noc3C)C2)n1 19570190 YXBCCIGZYLUNJD-LJQANCHMSA-N 434.540 4.873 0 40 IJAB CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)[C@@H](C(=O)O)C1 19641864 MOQMWPHXVZCLRE-MSOLQXFVSA-N 444.597 4.639 0 40 IJAB COc1ccc(CN2CCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)cc1 19741698 GZCGVVPMHHLFIE-XMMPIXPASA-N 442.563 4.610 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(C)c1 20487383 MWHCFSBOGVPPIP-KRWDZBQOSA-N 434.989 4.622 0 40 IJAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(OCc2cscn2)cc1 21739379 AQUKXHAQCJYPJE-UHFFFAOYSA-N 427.869 4.783 0 40 IJAB O=C(CN(c1ccccc1F)S(=O)(=O)c1cccs1)Nc1cccc2ccccc12 22380600 DYBNTKBBYMYQBO-UHFFFAOYSA-N 440.521 4.874 0 40 IJAB CCc1nc(C)c2c(C)c(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)sc2n1 26254345 SLTFNCJNFWHCPX-UHFFFAOYSA-N 444.988 4.933 0 40 IJAB COc1ccc(Cn2c(S)nnc2COc2ccc(Cl)cc2)cc1Br 27579299 ZZUVWWUAPDMJBA-UHFFFAOYSA-N 440.750 4.619 0 40 IJAB Cc1ccc(CN(Cc2ccco2)C(=O)c2cc(=O)c3ccc(Br)cc3o2)o1 27994668 LKAWYYVYMKOGEY-UHFFFAOYSA-N 442.265 4.893 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)CC2 31239735 TWMORWUATHNXIC-UHFFFAOYSA-N 435.907 4.787 0 40 IJAB Cc1ccc(NC(=O)COc2ccccc2-c2noc(COc3cccc(C)c3)n2)cc1 33324976 XQKIQJJXLQHWQM-UHFFFAOYSA-N 429.476 4.950 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)oc1NC[C@H]1CCCO1 36293385 YXTNPFVTZPDDBM-MRXNPFEDSA-N 436.892 4.558 0 40 IJAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CCC(=O)Nc2ccccc2-c2ccccc2)C1=O 40024996 SYMAOZUDDTYQHD-AREMUKBSSA-N 445.494 4.679 0 40 IJAB COc1ccc2c(c1)c(C(=O)N[C@@H](C)c1cc(OC)c(OC)c(OC)c1)c(C)n2C1CC1 40155172 XBZYNTOKEUFPLE-AWEZNQCLSA-N 438.524 4.810 0 40 IJAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3[nH]c(-c4ccco4)nc3c2)c1 40156097 DXPBWSSXYGJRPG-UHFFFAOYSA-N 430.493 4.691 0 40 IJAB CCOc1ccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccco2)cc1OC 40337563 ICKKCSVHPKFOBD-DEOSSOPVSA-N 429.476 4.822 0 40 IJAB O=C(COc1cccc(-c2noc(COc3ccccc3)n2)c1)Nc1ccccc1Cl 40488338 LUVCUIAIGUZEGG-UHFFFAOYSA-N 435.867 4.987 0 40 IJAB O=C(Nc1nnc(C(F)F)s1)c1ccc(Oc2cccc(Br)c2)nc1 48373864 GMPUHCKTVGJORR-UHFFFAOYSA-N 427.230 4.678 0 40 IJAB Cc1cc(C)cc(N(Cc2cc(C)ccc2C)S(=O)(=O)c2cccn3c(C)nnc23)c1 49405083 FUSGYSRDJHJSPS-UHFFFAOYSA-N 434.565 4.667 0 40 IJAB O=C(Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2)c1csc(-c2ccccc2)n1 49524338 VQDWMCDNYCVJHF-GOSISDBHSA-N 433.533 4.840 0 40 IJAB Clc1ccccc1-n1c(Cn2cnc3ccccc32)nnc1SC[C@H]1CCCCO1 51103451 FRYDSBDAYKYJNX-MRXNPFEDSA-N 439.972 4.980 0 40 IJAB CCn1c(C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)Cc2ccco2)cc2ccccc21 58100952 YEEHJJFWUWBAKA-UHFFFAOYSA-N 441.531 4.989 0 40 IJAB CC(C)N1CCC(N(C)CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1 58438294 WMTGCVSPYWSOJF-JOCHJYFZSA-N 448.567 4.508 0 40 IJAB COc1cc([C@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCCCCC2)cc(OC)c1OC 71279891 DONPZVFIVGYLDJ-MRXNPFEDSA-N 429.517 4.611 0 40 IJAB COCCn1nc(C)c(CNC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)c1C 72038897 ASQPCXUMDJJWKP-UHFFFAOYSA-N 449.595 4.953 0 40 IJAB CCCCOc1ccc(-c2[nH]ncc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 72329020 ZJIGSMYUEDAKGL-UHFFFAOYSA-N 432.568 4.650 0 40 IJAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@H]2CCCN(C(=O)c3c(C(C)C)noc3C)C2)n1 72374986 YFDAKFZCXLOTSZ-IBGZPJMESA-N 448.571 4.980 0 40 IJAB Cc1cccc(NC(=O)N2CCC3(CC2)C[C@H](CC(=O)NC(C)C)c2ccccc2O3)c1 96243063 GRDCZCZHMJTUDB-FQEVSTJZSA-N 435.568 4.843 0 40 IJAB Cc1cccc(CSCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 222747942 GCUBEHARFDUNSX-UHFFFAOYSA-N 446.370 4.699 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 223607895 OTLBJIKQXYXPMR-QFIPXVFZSA-N 430.976 4.751 0 40 IJAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1COc1ccccc1 224090992 PBNHTTUWACPJJB-UHFFFAOYSA-N 436.939 4.890 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 224216623 WXNUAUCEIDSXOF-MRXNPFEDSA-N 434.989 4.568 0 40 IJAB CN(Cc1cccc2ccccc12)C(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 224501664 AHNVJFLAGHRELL-UHFFFAOYSA-N 444.556 4.937 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C 224772833 SBKZVDRPDZITBX-HSZRJFAPSA-N 442.575 4.908 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2cccc(F)c2)S(C)(=O)=O)cc1 224801113 JMCPGEJASXQNKT-UHFFFAOYSA-N 434.577 4.737 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)cc1 224879058 RSHYDHQZDCYZLG-UHFFFAOYSA-N 428.286 4.634 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225443614 GZZYSBDYPPKITL-VQTJNVASSA-N 445.003 4.874 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225517629 ZRDDIAPPJKXQGJ-NRFANRHFSA-N 426.626 4.787 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225524255 IWYGHKQRSDFTMJ-GCJKJVERSA-N 430.976 4.749 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 225666231 AJZNCBWLMDHEOO-UGKGYDQZSA-N 428.548 4.543 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)c1 225692341 GDQBTLNISQCDMN-LJQANCHMSA-N 430.589 4.557 0 40 IJAB S=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)c(Cl)c1 225743262 BKTVYIJFLCILJG-UHFFFAOYSA-N 438.822 4.837 0 40 IJAB COc1ccc(F)cc1-c1ccc2nc([C@H]3CCCN(C(=O)c4ccsc4)C3)nn2c1 306135360 OONVWPMBXNILEL-INIZCTEOSA-N 436.512 4.625 0 40 IJAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1cccc(Cl)c1 408628462 XTLYHKMQELMRFX-UHFFFAOYSA-N 433.316 4.808 0 40 IJAB CCOc1ccccc1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408630527 BBQYILSFMPACIZ-YVLHZVERSA-N 431.901 4.750 0 40 IJAB COc1ccc(NC(=O)c2cc3c(N4CCCCC4)nc(SC)nc3s2)cc1OC 408636904 VVDKYPOZCFIXQK-UHFFFAOYSA-N 444.582 4.673 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br 409244246 AABSKPHSGKUOSL-QCUKBLKESA-N 429.314 4.719 0 40 IJAB CCOc1cc(/C=C\C(N)=O)cc(Br)c1OC(=O)c1cccc2ccccc12 409416160 AYEDOKRVKWEKNX-KHPPLWFESA-N 440.293 4.719 0 40 IJAB Cc1ccc2nccc(N3CCC(c4cccc(-c5noc(C(F)(F)F)n5)n4)CC3)c2n1 585267816 RRGAYZSESSHXFW-UHFFFAOYSA-N 440.429 4.786 0 40 IJAB O=C(NC1CCCC1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)C(F)(F)F 800155 MMYIXOOIDPYIAA-KRWDZBQOSA-N 428.451 4.578 0 40 IJAB CCCc1cc2c(OC(=O)CC)c(-c3ccc(C(=O)OCC)o3)c(=O)oc2cc1OC 1504409 ZANGPHVWSAZLSA-UHFFFAOYSA-N 428.437 4.506 0 40 IJAB COc1cccc([C@H](CC(=O)Nc2nc3ccccc3s2)NC(=O)c2ccccc2)c1 2751133 NLEYXIJKUJONNK-FQEVSTJZSA-N 431.517 4.805 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1cccc(C)c1 2965465 KSKXGTQSAFKPHW-UXHICEINSA-N 434.565 4.760 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1 3107643 YNCXTFCMRNIFBR-UHFFFAOYSA-N 443.594 4.710 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c(F)c(F)c(C(=O)N(C)Cc2ccccc2)c(F)c1F 3147076 PVLDTLJGYJLQTO-UHFFFAOYSA-N 444.428 4.787 0 40 IJAB CC(C)n1nc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c2ccccc2c1=O 3279379 WUFDBTIIAVLADN-UHFFFAOYSA-N 438.483 4.588 0 40 IJAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 3656009 LCSVPDOEVJOOAD-QHCPKHFHSA-N 427.456 4.643 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccn2)cc1 6181803 ABSRXIWOBZINAQ-VWLOTQADSA-N 442.544 4.717 0 40 IJAB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc2c(c1)OCO2 8788949 SEAWKEDAGUOXED-WADJCTTFSA-N 449.547 4.722 0 40 IJAB biogenic,in-vitro COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@H]3CC3(Cl)Cl)CC2=O)c1 8871415 KDOXYKOMLWZQTR-HUUCEWRRSA-N 430.335 4.759 0 40 IJAB Cc1cc(C)cc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1 8921337 AMRIDFDIEXPEPA-UHFFFAOYSA-N 435.940 4.818 0 40 IJAB CC(C)CCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3Cl)nnc12 9127164 OBPOUKUPPCQAGS-UHFFFAOYSA-N 442.972 4.915 0 40 IJAB CCOC(=O)c1sc(NC(=O)[C@H](CC)Sc2nc(C)c(-c3ccccc3)[nH]2)nc1C 9191510 FXFBMNXQUMGXGJ-HNNXBMFYSA-N 444.582 4.836 0 40 IJAB Cc1nnc(SCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)n1Cc1ccccc1 9205224 LYMNZEOVPOUSHS-UHFFFAOYSA-N 435.597 4.602 0 40 IJAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1ccc2c(c1)OCCCO2 9337618 FRXMVHLAPVNRFH-QFIPXVFZSA-N 426.563 4.557 0 40 IJAB CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 9415249 CZJKDVBOFLCUEJ-UHFFFAOYSA-N 431.366 4.964 0 40 IJAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2nc3c(F)cccc3s2)CC1 9543515 OYXQMHUEOFYWQO-UHFFFAOYSA-N 431.536 4.916 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccc(C)cc1 9858950 JOVUCTGECBFRCH-UHFFFAOYSA-N 433.529 4.508 0 40 IJAB COc1ccccc1-c1c(C(C)C)nn2c3c(nnc12)C(=O)C[C@@H](c1ccccc1OC)C3 10156960 HFLBCEDZOUAIKI-INIZCTEOSA-N 442.519 4.845 0 40 IJAB COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)CCC4CCCCC4)CC3)n2)cc1 11027531 ISQUIYSNUQDTLW-UHFFFAOYSA-N 437.588 4.546 0 40 IJAB O=C1NCCCC[C@@H]1Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 12528443 GEIXFHDQRFATTN-IBGZPJMESA-N 437.956 4.830 0 40 IJAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)c1ccc(F)cc1F 12580335 OCBHVQLCGHRRFW-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB Cc1c(C(=O)NCc2ccc(Cl)cc2Cl)sc2nc3n(c(=O)c12)CCCCC3 12764412 WGDYLBSYQFOHLP-UHFFFAOYSA-N 436.364 4.730 0 40 IJAB Cc1ccsc1[C@H](C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1cccc(Cl)c1 12871000 RWMSSPSYLRUIDY-MRXNPFEDSA-N 449.001 4.864 0 40 IJAB O=C(CCn1c(=O)oc2ccccc21)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 12931354 RQOOAQVPCGBHCK-UHFFFAOYSA-N 448.319 4.583 0 40 IJAB COc1ccccc1NC(=O)Nc1ccc(Nc2ccc(-n3nc(C)c(C)c3C)nn2)cc1 13009922 KJVZXERJTFXHCN-UHFFFAOYSA-N 443.511 4.984 0 40 IJAB CC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1 13147869 KVFIJFPQDKWXSW-UHFFFAOYSA-N 428.444 4.801 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(F)cc4)n12)CC[C@H](C)C3 13499704 YUYZDRHOIYTNHK-NSHDSACASA-N 441.557 4.642 0 40 IJAB CSc1nc(N2CCN(C)CC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 13513164 PJOFLGVQCQZXIS-UHFFFAOYSA-N 447.633 4.869 0 40 IJAB Cc1ccc(CNC(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)o1 13945792 UNVNTEAVGCFBGQ-RUZDIDTESA-N 427.504 4.629 0 40 IJAB COc1ccc2[nH]cc(C(=O)CSc3nnc(-c4ccoc4)c(-c4ccoc4)n3)c2c1 13990245 GBYKVZMROKUUSX-UHFFFAOYSA-N 432.461 4.857 0 40 IJAB CCOc1ccc(-c2noc(Cn3nc(-c4ccc(C(C)C)cc4)ccc3=O)n2)cc1OC 16845977 PSAYNBSSUACBOM-UHFFFAOYSA-N 446.507 4.539 0 40 IJAB Cc1cccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(Cl)cc2)c1 17122692 BSSXZQZCCUPPGK-UHFFFAOYSA-N 443.898 4.524 0 40 IJAB Cc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1 18210250 RYHWSKDNIQVBKD-DNVCBOLYSA-N 444.413 4.833 0 40 IJAB aggregator CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)c2ccccc2)C1 19447267 LNCWGWYNAUSUDN-MUUNZHRXSA-N 441.575 4.596 0 40 IJAB Cc1nn(C)cc1C(=O)N1CCC[C@@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1 19687882 QBWROGRWAQAJBH-OAQYLSRUSA-N 428.458 4.710 0 40 IJAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 20104091 VCJIZRXOVBAERK-JOCHJYFZSA-N 442.968 4.803 0 40 IJAB O=C(NCc1ccccn1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2 20732970 SUNHKBDUEDRDRC-DEOSSOPVSA-N 425.532 4.845 0 40 IJAB c1ccc(-c2nc(CSc3nc(CN4CCOCC4)nc4ccccc34)cs2)cc1 22358783 VTOSHKNWUVWPGD-UHFFFAOYSA-N 434.590 4.878 0 40 IJAB CCc1nnc(CSc2nc3sc(C)c(C)c3c(=O)n2-c2cccc(C)c2C)o1 24833855 YCVREJIFLTVAIN-UHFFFAOYSA-N 426.567 4.919 0 40 IJAB COc1ccc2nc(C)c(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)cc2c1 25768989 VZAAWLJPSMSUTG-SFHVURJKSA-N 433.533 4.987 0 40 IJAB Oc1ccc(N2CCN(Cn3c(SCc4ccccc4)nc4ccccc43)CC2)cc1 25784678 FJQLCMRSZANQMT-UHFFFAOYSA-N 430.577 4.814 0 40 IJAB COc1cc(OC)c(OC)cc1CNC(=O)C1(c2ccc(Br)cc2)CCCC1 26063270 CVDREOKXCNXQEC-UHFFFAOYSA-N 448.357 4.603 0 40 IJAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N2Cc3ccccc3[C@@H](c3ccccc3)C2)C1 29839672 ATVWZHZMMVCBJE-FYYLOGMGSA-N 430.573 4.775 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1oc2c(F)cccc2c1C 32537862 ISADJRNDFDCIMU-UHFFFAOYSA-N 430.501 4.616 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)c1 33682057 QAYVEBJSPWSZOV-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1NC(=O)c1ccccc1F 34715366 IQOMFTVMDHWHQC-UHFFFAOYSA-N 442.512 4.813 0 40 IJAB Cc1ccc(SCC(=O)Nc2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 36391391 KBZYEYWZEWXEET-UHFFFAOYSA-N 426.563 4.835 0 40 IJAB CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(OC)cc1 45890635 AWVRZFLMZOHCLN-UHFFFAOYSA-N 442.151 4.926 0 40 IJAB Cc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccccc3F)cc2)cn1 49422214 IIQGKEHRZBQKNY-UHFFFAOYSA-N 428.467 4.884 0 40 IJAB COc1ccc(CCNc2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1OC 67288516 BMFGFEYNBJCAFI-UHFFFAOYSA-N 437.515 4.672 0 40 IJAB Cc1cc2nc([C@H]3CCCN(C(=O)Cc4cccc(Cl)c4)C3)cc(C(F)(F)F)n2n1 72340921 NZDFDWLWEDUIOZ-HNNXBMFYSA-N 436.865 4.659 0 40 IJAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(Cc3ccc4nccnc4c3)C2)n1 72346150 WYGYFVQYZPMYJL-GOSISDBHSA-N 430.943 4.702 0 40 IJAB CCc1nc2nc(-c3ccc(NC(=O)c4nsc(Cl)c4Cl)cc3)cn2nc1CC 72373379 PZQNUQYOFCFYCI-UHFFFAOYSA-N 447.351 4.932 0 40 IJAB Fc1ccc(-c2cnc3c(c2)[C@H](NCC2CC2)n2nc(-c4cccnc4)nc2S3)cc1 72396327 HEHDUXFTCXITEH-OAQYLSRUSA-N 430.512 4.552 0 40 IJAB Cc1ccc(-c2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1 96105669 GPANPQMAXPCGDU-UHFFFAOYSA-N 438.531 4.592 0 40 IJAB CCCCc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 98211482 ZKMZZYPPCLNGAN-UHFFFAOYSA-N 444.491 4.915 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 100657907 NMNPQKDXKYTHIR-CALCHBBNSA-N 430.614 4.714 0 40 IJAB COCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(OC)ccc21 100873175 VAFAFPUIUNHAMZ-IZHYLOQSSA-N 434.517 4.891 0 40 IJAB O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Br)cc1Br 102162424 IFSIVCMYYVKUBB-SRVKXCTJSA-N 445.151 4.520 0 40 IJAB CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1 102759498 WETDZGATNOLJMJ-YPAWHYETSA-N 434.492 4.599 0 40 IJAB CC[C@@H](C(=O)NCCCc1ccc(C(C)C)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220556775 WCOMKBFPLBVUGM-QHCPKHFHSA-N 444.641 4.720 0 40 IJAB CC[C@H](C(=O)Nc1cccc(Cl)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220700043 QKSUVKXRBFOECK-MRXNPFEDSA-N 435.760 4.830 0 40 IJAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)CCCC2 222932335 MUSWEMNAGUZUDQ-GOSISDBHSA-N 434.561 4.857 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cn2c3c(cc(Br)cc3c1=O)CC2 223100828 RLWHKYCTWFUODK-UHFFFAOYSA-N 437.215 4.591 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccco1 223336538 PHVKZUMLSFDXEA-XZOQPEGZSA-N 432.549 4.907 0 40 IJAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)cc1 223396241 ZYVMYCPKCZXFHP-DNQXCXABSA-N 426.545 4.751 0 40 IJAB Cc1ccccc1OCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223420441 BXMPDLDQNSAZIG-AREMUKBSSA-N 446.572 4.578 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 223940114 CNVZTTWBTFPTBY-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB O=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224017893 WLKYKINGVLHHIQ-UHFFFAOYSA-N 449.359 4.767 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 224033241 XLMMHDUDZXCRDF-XMMPIXPASA-N 440.653 4.994 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224269127 OFINIIHJRXONPC-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1 225214342 RBAMYTRFRATKBI-QFIPXVFZSA-N 430.976 4.669 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 225279438 HNFNLIFVHJVGKE-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB Cc1cc2nccc([C@H]3CC[C@H](CNC(=O)c4sc(-c5ccccn5)nc4C)CC3)n2n1 257249155 JHACVXVOFOBWKE-IYARVYRRSA-N 446.580 4.568 0 40 IJAB Cc1ccc2c(C)c(C(=O)N3CCO[C@@H](c4cccc(Nc5nncs5)n4)C3)oc2c1C 257255984 KJQRUPAZZKUXRM-GOSISDBHSA-N 449.536 4.562 0 40 IJAB COc1cccc(-c2cc(C)nc([C@H]3CCCN(C(=O)c4cc(C5CC5)nn4C)C3)c2)c1 257295247 QXOSPYMISDQMQO-FQEVSTJZSA-N 430.552 4.696 0 40 IJAB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S1 260756135 DPFXSHHMGHNFRH-ZGNKEGEESA-N 445.544 4.948 0 40 IJAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 408665372 DUMNYHVWWXSZQA-UHFFFAOYSA-N 442.821 4.568 0 40 IJAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 408668052 UTZBASOAEVKZTC-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB CCOc1cc(C(=O)N(C)Cc2nnc(-c3ccc(C)cc3)o2)cc(OCC)c1OCC 408714352 OWQLUPYEOZWOKY-UHFFFAOYSA-N 439.512 4.513 0 40 IJAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1C 409233850 IAXWMOZLKMWREN-FQEVSTJZSA-N 436.577 4.914 0 40 IJAB Cc1cc(Nc2ncc(C)s2)nc(CC2CCN(Cc3ccc(Cl)nc3)CC2)n1 2037846602 UCBHQJDKQYAPOD-UHFFFAOYSA-N 428.993 4.797 0 40 IJAB CCn1nc(C(C)C)cc1C(=O)N1CCC[C@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912214 HBPLIKHDWOUGNH-XMMPIXPASA-N 448.007 4.733 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2)n1-c1ccccc1 906795 USSZGZZTSFBTNV-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1 995026 HTGYRNQUCNFGIY-AWEZNQCLSA-N 438.549 4.747 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4cccc(F)c4)o3)cc2)CC1 1330202 REUYJSFAKDIFNR-UHFFFAOYSA-N 447.557 4.589 0 40 IJAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2 1380067 ADFJYPWCSKZVID-NRFANRHFSA-N 438.505 4.517 0 40 IJAB COC(=O)c1ccccc1NC(=O)Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O 1391190 SDLQTWCRZFMUIT-UHFFFAOYSA-N 446.290 4.634 0 40 IJAB CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2384827 HXJPISBTYHXWPF-QGZVFWFLSA-N 449.931 4.924 0 40 IJAB COCCCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1 2619816 XYEZOUOCNIBJEW-UHFFFAOYSA-N 441.944 4.977 0 40 IJAB CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(CC)cc1 2719013 IOGWFLUQTHDZIV-JOCHJYFZSA-N 442.625 4.919 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(c2=O)SCC3)cc1 2719800 NSQPSRYPMQKANI-UHFFFAOYSA-N 443.981 4.573 0 40 IJAB O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1ccccc1Sc1ccc(Cl)cc1 3291951 DCZGLDNJQLPOOK-UHFFFAOYSA-N 440.739 4.993 0 40 IJAB O=C(OCc1ccc(Br)cc1)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 3303628 SHBRJXKURRKQHR-UXHICEINSA-N 442.353 4.888 0 40 IJAB Clc1ccc(-c2nnc(SCc3cn4ccsc4n3)n2C[C@@H]2CCCO2)cc1 3306896 AQSUSRHPYCLQJL-INIZCTEOSA-N 431.974 4.779 0 40 IJAB Cc1cccc(OCCCOc2ccccc2/C=c2\sc3nc4ccccc4n3c2=O)c1 8426264 VFWFYIXXUXWPNS-ULJHMMPZSA-N 442.540 4.613 0 40 IJAB Cc1nc(COc2ccccc2C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cs1 8777544 JUDVIHRGCGKVQS-UHFFFAOYSA-N 432.549 4.763 0 40 IJAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NC[C@H]3CCCO3)o2)cc1 8844584 QIPDQJVHOHKPMT-QGZVFWFLSA-N 432.929 4.727 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccccc1Cl 9192662 CFYJMTANOLXFMY-XNTDXEJSSA-N 445.950 4.954 0 40 IJAB COc1ccccc1Nc1nnc(SCC(=O)N(C)[C@H]2CCCc3ccccc32)s1 9206130 ZDKCUZCCGBTLSF-SFHVURJKSA-N 440.594 4.918 0 40 IJAB COCCn1c(Cc2ccccc2)nnc1SCc1nc(-c2ccc(Cl)cc2)no1 9223990 XLMVUJYVSWNLNA-UHFFFAOYSA-N 441.944 4.511 0 40 IJAB COc1cccc(CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1OC 9255693 WJZKNCITXCKQMN-UHFFFAOYSA-N 447.560 4.949 0 40 IJAB COc1ccccc1C(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccccc1OC 9462846 MHOISVVSJOSEQC-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Cc1cc(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c(C)n1C1CC1 9469088 RWAYUBHCUQVVBG-INIZCTEOSA-N 441.576 4.757 0 40 IJAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1cc(Cl)c2c(c1)OCCO2 9950709 XZDLRMQTFHEZLF-UHFFFAOYSA-N 428.872 4.737 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nc3nc(C)cc(C)n3n1)oc1ccccc12 9955231 BVLBJEREZRXPNF-CQSZACIVSA-N 447.520 4.768 0 40 IJAB COc1cc(-c2nc3cc(NC(=O)COc4cccc(C)c4)ccc3o2)cc(OC)c1OC 10120265 YHISCEHIEDPUGW-UHFFFAOYSA-N 448.475 4.847 0 40 IJAB CCN(CC)Cc1ccccc1CNC(=O)c1cc2ccccc2cc1NC(=O)C1CC1 10224651 RCQBGCJOIWJHSS-UHFFFAOYSA-N 429.564 4.960 0 40 IJAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(-c2cn3ccccc3n2)cc1 10322194 ABBJWJHUTRDCOL-UHFFFAOYSA-N 439.302 4.677 0 40 IJAB O=C(CSc1ncc(CO)n1Cc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 10336426 UGVZJUAFUHVBSD-UHFFFAOYSA-N 440.327 4.600 0 40 IJAB CCCN(C(=O)c1cc(=O)c2cc(C)ccc2o1)[C@@H](C)C(=O)Nc1cccc(Cl)c1 10806549 XFYCBUCTZSESKL-HNNXBMFYSA-N 426.900 4.634 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(OCC)cc3[nH]2)sc(C)c1C 12530069 SSRCKSKDPITFCE-UHFFFAOYSA-N 433.555 4.547 0 40 IJAB COc1cccc(-n2cnnc2S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c1 12554091 GNMPLHSFKJSBDZ-SFHVURJKSA-N 444.560 4.662 0 40 IJAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 12610584 XLNPGPMFSCRBEY-ZDUSSCGKSA-N 426.822 4.571 0 40 IJAB C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1 12799542 JHSYCDPJYLWCRD-CYBMUJFWSA-N 441.463 4.536 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 12933580 WUEJSWNFJJOAEM-NRFANRHFSA-N 442.544 4.844 0 40 IJAB COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)c2ccccc12 12995034 HYRDKNNNUHZJSB-SFHVURJKSA-N 436.939 4.670 0 40 IJAB O=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)C1CCN(C(=O)C2CC2)CC1 12998381 PWCVVZKBKPFOSX-UHFFFAOYSA-N 438.380 4.628 0 40 IJAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)c1ccccc1Cl 13109269 VAVWJQGHLZMBMR-HSZRJFAPSA-N 432.907 4.906 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 13109639 FOAULOONADREJY-HSZRJFAPSA-N 444.510 4.838 0 40 IJAB COc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccncc1 13497786 QVGNYOOIRKJKSM-DEOSSOPVSA-N 449.576 4.528 0 40 IJAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1nc2c(s1)CCCC2)OCO3 13503610 UDOVPJMIXKSSDE-UHFFFAOYSA-N 427.551 4.592 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(OC)c(OC)c1 14083531 CKEVWVNCHBUMIN-UHFFFAOYSA-N 446.960 4.675 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 14154192 CUGRXOBNBHJIAQ-UHFFFAOYSA-N 429.369 4.523 0 40 IJAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N(Cc1ccc(F)cc1)C1CC1 14188972 LWZHBJWKCLUQGR-UHFFFAOYSA-N 442.487 4.570 0 40 IJAB CCC[C@@H](CNC(=O)COC(=O)c1n[nH]c2ccccc12)c1ccc(Cl)cc1Cl 14357854 RIRWZPGMPURXCQ-ZDUSSCGKSA-N 434.323 4.727 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCO2 15778708 YOGRXACLIJYVBT-FQEVSTJZSA-N 433.851 4.638 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1C 15882191 HVDSBSSPXDJQNR-UHFFFAOYSA-N 436.581 4.798 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(CC)cc2)c1 16637087 XQPAONMHSXQSBW-UHFFFAOYSA-N 433.961 4.533 0 40 IJAB CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3O)nc2c1 17097538 UPLFHCIPGPVFHE-UHFFFAOYSA-N 431.517 4.819 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)c3cnn4c(C)cc(C)nc34)c2)cc1 19690714 FIKIMCVPLCKDTJ-XMMPIXPASA-N 441.535 4.702 0 40 IJAB COCCc1ncc(CN2CCC[C@@H]2c2cc(Cc3ccccc3Cl)cc(C)n2)cn1 19691892 IPXZGEWYNVTZLJ-XMMPIXPASA-N 436.987 4.950 0 40 IJAB CC(=O)N[C@H]1CCO[C@@H](c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)C1 19712286 DTOUVHVHKAVKDD-LOSJGSFVSA-N 428.532 4.813 0 40 IJAB Cc1ccc(C(=O)N2CCCC[C@@H]2c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)cn1 19764883 FSDAFLZQEZTEKD-OAQYLSRUSA-N 449.942 4.762 0 40 IJAB COc1ccccc1-c1nnc(CSc2nnc(-c3ccc(Br)cc3)o2)o1 19927962 LLYGWZSWMLIEAC-UHFFFAOYSA-N 445.298 4.850 0 40 IJAB COc1ccc(-c2nc(CSc3nc4ccccc4n4c(C)nnc34)c(C)o2)cc1OC 21658171 ZQECVMRTHZGLSZ-UHFFFAOYSA-N 447.520 4.859 0 40 IJAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(-c4ccccc4Cl)o3)CC2)c1 23882837 PYQOJXKNDOZUNW-UHFFFAOYSA-N 440.927 4.575 0 40 IJAB O=C(CSc1ccc(C(F)(F)F)cn1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 24548335 NCVSGSNTWXHDNP-INIZCTEOSA-N 438.471 4.718 0 40 IJAB COc1cccc(-c2cc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)n[nH]2)c1 28231125 HLWMMTAFZFAIMV-UHFFFAOYSA-N 441.413 4.601 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCC(C)CC3)cnc3ccc(Cl)cc23)cc1 33249364 HYVSNDPSEKULHH-UHFFFAOYSA-N 442.968 4.902 0 40 IJAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1Cl 33446415 OIXSAZPRYLRIRC-UHFFFAOYSA-N 432.336 4.801 0 40 IJAB CSc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)c1 57426034 OZYXSNPEPAAENR-UHFFFAOYSA-N 433.624 4.957 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487918 QSUNYBVFYFOGGU-HNNXBMFYSA-N 448.013 4.984 0 40 IJAB C[C@H]1CCCN(Cc2ccc(CNC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)cc2)C1 57992899 GXHZFLQASJNUFJ-FQEVSTJZSA-N 443.632 4.572 0 40 IJAB CC(=O)c1ccc(N2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 58219010 MOSHVHFHZWOYPU-VWLOTQADSA-N 431.511 4.530 0 40 IJAB COc1ccc(OC)c(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NCc2ccco2)c1 67293165 YDHIYYWDRNYDOV-RWEWTDSWSA-N 438.867 4.859 0 40 IJAB CC(C)Cc1noc(CN2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 69877819 HXSINJVSKYANPW-QFIPXVFZSA-N 439.604 4.957 0 40 IJAB CC(=O)Nc1ccc(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 96315925 RICPGCUGDSLSLZ-DEOSSOPVSA-N 444.583 4.599 0 40 IJAB Clc1cccc(Cc2nnc(C34C[C@@H]5C[C@@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)c1 102444651 ZWTDHRVEOBNZPD-LDSOLPTJSA-N 430.339 4.806 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c(C)c1 138760931 FCMWTVJOZLLIRO-UHFFFAOYSA-N 430.504 4.930 0 40 IJAB O=S(=O)(c1ccc(Br)cc1)N1CCS[C@H](c2cc(F)ccc2F)CC1 219344534 XQLLRELQZCYPBY-KRWDZBQOSA-N 448.354 4.596 0 40 IJAB COc1ccc(CN(C(=O)C(C)C)[C@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1 222985217 AYNSDBHMZJLLIA-OAHLLOKOSA-N 437.367 4.692 0 40 IJAB CN(c1ccc2sc(C(=O)Nc3cc(Cl)ccc3Cl)cc2c1)S(C)(=O)=O 223072268 UMTOCHPAXZKBEV-UHFFFAOYSA-N 429.350 4.856 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224143945 SUYBCVZEDVAVGJ-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cc(C)cc(C)c1C 224144609 WUGIUTDENQPKPH-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2C)S(C)(=O)=O)cc1 224643463 LGJAYMKHJJFUOG-HXUWFJFHSA-N 430.614 4.907 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1 225193083 UFFRGUCGDKTJLE-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB COc1cccc2ccc(CN3CCO[C@H](c4ccc(Nc5cccc(C)n5)cn4)C3)nc12 257220092 DJMJEWBKAFHALY-DEOSSOPVSA-N 441.535 4.659 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NC2CCCCCCC2)cc1)c1ccccc1 408585213 XRNCYFPYBVAOLX-FQEVSTJZSA-N 442.625 4.888 0 40 IJAB COc1c(Br)cc(Br)cc1/C=C1\SC(=O)N(C(C)C)C1=O 409062378 SSFQVIRIOUBVCZ-WZUFQYTHSA-N 435.137 4.665 0 40 IJAB Cc1cccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409067324 XOAGPFQTBDBPRV-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CN(C)C(=O)N1CC[C@H](Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)C1 585262997 SWRDGLYMMWACFS-MRXNPFEDSA-N 425.533 4.634 0 40 IJAB O[C@]1(COc2ccc(F)c(Cl)c2)COCCN([C@H]2CC[C@H](c3ccccc3)CC2)C1 585284337 XAGFDKXYESYMJV-SKPFHBQLSA-N 433.951 4.648 0 40 IJAB COc1cc(S(=O)(=O)Oc2ccc(C(C)C)c(C)c2)c(OC)cc1Br 1207980683 KOSZXIPFTHIEOE-UHFFFAOYSA-N 429.332 4.666 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1 1221428 ZSLSMYMYTVVMJV-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB COc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)cc(OC)c1 1326263 LSJFMISQAYUBSK-GFCCVEGCSA-N 443.594 4.873 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)c2ccccc2)c2ccc(Br)cc2)cc1 1702047 QMCAVAKVOZAOPW-UHFFFAOYSA-N 444.350 4.836 0 40 IJAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1cc(Cl)ccc1Cl 2449430 SDBGEESKHKMDNP-UHFFFAOYSA-N 444.347 4.912 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N(C)c3ccccc3)c3ccccc3n2)cc1 2634403 GMXUUKFYIVYFEN-UHFFFAOYSA-N 426.472 4.730 0 40 IJAB CC(C)[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F 2646868 MJBCMNPXZUWYIH-CQSZACIVSA-N 449.498 4.657 0 40 IJAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)c2C1 3279943 SKGRGGQHBKNPHW-CQSZACIVSA-N 440.446 4.757 0 40 IJAB CCOc1ccccc1[C@H]1SC[C@H]2C(=O)N(c3ccc(Br)cc3)C(=S)N21 3330763 HCLAQHDYWHXUDQ-MAUKXSAKSA-N 449.395 4.596 0 40 IJAB O=C(COc1ncnc2scc(-c3ccccc3)c12)Nc1ccc(OC(F)F)cc1 3346151 WBKDPTBQKBMSKI-UHFFFAOYSA-N 427.432 4.977 0 40 IJAB CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O 4132567 IDVXDXMSEQZGGA-UHFFFAOYSA-N 425.573 4.906 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1 8961390 XQERFJJUQQWYNL-UHFFFAOYSA-N 444.896 4.898 0 40 IJAB O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccc(F)cc1F 9144414 MNYVJZXPUUNGCV-UHFFFAOYSA-N 426.473 4.665 0 40 IJAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(NC(=O)c2cccs2)cc1 9217155 PGFWYIDJDXBRPB-UHFFFAOYSA-N 433.577 4.916 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1cccc(Cl)c1C)S2 9239580 NKPFMPWDXKTYJX-RTBURBONSA-N 427.961 4.590 0 40 IJAB COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OC(=O)c1ccncc1 9410406 RRFRVELQEANFFJ-UHFFFAOYSA-N 431.444 4.708 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1 9647743 LWWVSSAQPVLFAW-QGZVFWFLSA-N 438.487 4.819 0 40 IJAB Cc1ccc(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc(N3CCOCC3)n2)cc1 9708864 DJFKVCYWQWPPJZ-UHFFFAOYSA-N 431.327 4.811 0 40 IJAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccc(-c2ccccc2)cc1 9789042 FIMGHNGIRDWSLS-GOSISDBHSA-N 426.567 4.527 0 40 IJAB Cc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 9892010 OJSVJKUVOACINC-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(C(F)(F)F)cc1)S(C)(=O)=O 10331458 KGASMXDCXMNTOV-UHFFFAOYSA-N 448.894 4.852 0 40 IJAB Cc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1cccnc1)n1nnnc1N2 10337057 NXBCOIGMGUAOHU-YADHBBJMSA-N 428.883 4.590 0 40 IJAB CN1C(=O)c2cccc3c(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)ccc1c23 11851904 ITZKTHBSRJZDKT-UHFFFAOYSA-N 442.540 4.821 0 40 IJAB CCC(CC)C(=O)N1CCC2(CC1)C[C@@]1(CO2)Nc2cc(Cl)ccc2-n2cccc21 12086250 RBHRJRKUBCGUNE-DEOSSOPVSA-N 427.976 4.969 0 40 IJAB COc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 12420603 VRIFODJBHYCKRF-MRXNPFEDSA-N 433.938 4.717 0 40 IJAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nccn1-c1ccc(Cl)cc1 12629445 YGYBRRYZABLDFM-UHFFFAOYSA-N 445.972 4.684 0 40 IJAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)[C@@H](C)c1ccccc1 12805363 QPHJGVLWKYFJNC-HNNXBMFYSA-N 429.442 4.910 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)c1csnn1)c1ccccc1C 12868219 RLABDVAQKNGKNX-OAQYLSRUSA-N 436.581 4.848 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(F)cc1 12887418 DCDZZMLMWFIXAO-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)Nc1ccc(F)c(F)c1F 13040074 IGSILUWOONGJEN-UHFFFAOYSA-N 448.272 4.700 0 40 IJAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)o1 13119082 UYEYPATYXUVPQG-ODLFYWEKSA-N 436.851 4.700 0 40 IJAB COc1cc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)ccc1OCc1ccccc1 14183856 ANCABZJGNZDESZ-UHFFFAOYSA-N 448.544 4.639 0 40 IJAB COc1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1Br 16226470 GDHNOPHJVRFOPF-FPYGCLRLSA-N 441.119 4.881 0 40 IJAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(OCc2ccccc2)cc1 16480380 ZDKNMBQQRVCMOV-UHFFFAOYSA-N 431.561 4.993 0 40 IJAB CCCc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=S)n1-n1cccc1 16806811 PIQGKEZZLRSRDO-UHFFFAOYSA-N 443.882 4.790 0 40 IJAB Cc1ccccc1C(=O)N1CCC(c2nc(-c3ccccn3)ncc2-c2ccncc2)CC1 19236759 BKTSUPAIDYMIMG-UHFFFAOYSA-N 435.531 4.929 0 40 IJAB CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC2CCCC2)C1 19528512 FRBIQEBWTDSPKG-HHHXNRCGSA-N 433.596 4.616 0 40 IJAB Cc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)Cc4ccc(N(C)C)cc4)C3)noc2n1 19568699 WWLONFOROLVZJK-MRXNPFEDSA-N 446.473 4.565 0 40 IJAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O 19634420 DFRXIRKILPCCHZ-OALUTQOASA-N 441.549 4.901 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc21 20765661 XOXNAXUPLNHJSK-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CCc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)cc1 21100497 NDMGTBZSGPGHDZ-UHFFFAOYSA-N 428.492 4.788 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22427918 PDIWLPYXQMHXKX-DEOSSOPVSA-N 436.577 4.766 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc2)S(C)(=O)=O)c1 22526513 WTWONEXLHHCFOD-SFHVURJKSA-N 440.540 4.591 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@@H](N[C@H](CN1CCOCC1)c1ccccc1)c1ccccc1 22913342 UCGRXRYZBQJUJN-SXOMAYOGSA-N 439.559 4.755 0 40 IJAB CCc1cc2oc(=O)cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2cc1Cl 22917351 PTHBERWQEZZXJH-UHFFFAOYSA-N 431.363 4.980 0 40 IJAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 23082918 IJIXQKIJWIVRJB-JTQLQIEISA-N 432.263 4.929 0 40 IJAB COc1ccc(-c2noc(CCCCCNC(=O)Cc3c(F)cccc3Cl)n2)cc1 24298594 PWXFIWMEPJVPBO-UHFFFAOYSA-N 431.895 4.609 0 40 IJAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCC(c2nc3ccccc3s2)CC1 27354678 CSIGCMIJKVFVQZ-HNNXBMFYSA-N 431.569 4.748 0 40 IJAB Cc1cccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)c1 27546377 HMWIUJUYHAQWLJ-UHFFFAOYSA-N 431.327 4.811 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4cccnc4)c3)no2)cc1OCC 28221787 MMQRFTZFBVBNLY-UHFFFAOYSA-N 430.464 4.848 0 40 IJAB CCCc1ccc([C@H](NC(=O)CCN2C(=O)COc3ccccc32)c2cccs2)cc1 32745058 NQVUBHLJZPDCSN-VWLOTQADSA-N 434.561 4.722 0 40 IJAB COc1cccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3ccc(C)cc3n2)c1 33026539 HTMCUMYUUAKLPB-UHFFFAOYSA-N 446.532 4.948 0 40 IJAB Cc1nn(C)c2ncc(NC(=O)c3ccccc3-c3ncc(-c4ccccc4F)o3)cc12 36391557 NIUCXXUDCJZHFC-UHFFFAOYSA-N 427.439 4.990 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(F)c3)no2)cc1F 38651892 DGKCZQVNHFDSGA-UHFFFAOYSA-N 447.488 4.877 0 40 IJAB CN(C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@H](c1ccccc1)c1ccccn1 40134789 JKXHFRWEYGAMKY-XMMPIXPASA-N 447.966 4.835 0 40 IJAB Cc1ccc(-n2nnc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)c2C(C)C)cc1 40143307 WCEVAOKLUYYHNI-UHFFFAOYSA-N 429.524 4.860 0 40 IJAB COc1cccc(-c2cc(O)nc(SCc3nc(-c4ccc(Cl)c(F)c4)no3)n2)c1 44169534 COUHJBXTTLMUNI-UHFFFAOYSA-N 444.875 4.993 0 40 IJAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5Cl)n4ccn3n2)cc1 45971267 VJFUINQKCOXHGR-UHFFFAOYSA-N 448.939 4.737 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)c1 57487416 ZZZSWACSYFYGLG-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N2CCC[C@H](C)C2)n1 65101744 QNWDRYOPBUXBGU-LBPRGKRZSA-N 442.869 4.711 0 40 IJAB COc1cc(NC(=O)NCc2cccc(COc3ccccc3)c2)ccc1N1CCCC1=O 69899598 OXYNAXAYDXNBRY-UHFFFAOYSA-N 445.519 4.723 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)C2CCCC2)CC1 72345047 YNXVHGMZCXSAKS-UHFFFAOYSA-N 433.596 4.616 0 40 IJAB Cc1cc(C)n(-c2nc(CCNC(=O)C3c4ccccc4Oc4ccccc43)cs2)n1 90609333 ZVVFNQTVAWWNDS-UHFFFAOYSA-N 430.533 4.542 0 40 IJAB CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1 100198782 MOFOGQVQKGGFKB-XXBNENTESA-N 430.545 4.667 0 40 IJAB CCOc1ccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2c(OC)cc(Br)cc23)cc1 100890717 ACFMBDNLGVLWCB-OXJNMPFZSA-N 433.302 4.626 0 40 IJAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccc(F)cc4)nn32)cc1 101023801 AOBWCILHZYRKSW-JOCHJYFZSA-N 441.466 4.734 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1)S(C)(=O)=O 222384557 GRGZWIXLYMSNHU-UHFFFAOYSA-N 436.577 4.542 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 222492211 KSFVLEDKOPVMFH-AWEZNQCLSA-N 425.381 4.639 0 40 IJAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 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IJAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(C(F)(F)F)cc1 2658456 OXJHXNFVPLOYAM-UHFFFAOYSA-N 442.393 4.616 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(Cc3cccc(C)c3)c2cc1OC 2691253 JGZHJIKWLDHWKD-UHFFFAOYSA-N 431.463 4.746 0 40 IJAB CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2)no1 2930877 KSXUGTPFTNMDQF-UHFFFAOYSA-N 429.476 4.992 0 40 IJAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N(c3ccccc3)C(C)C)cc12 3270448 KXMVIMDYMADCAO-UHFFFAOYSA-N 433.533 4.994 0 40 IJAB O=c1/c(=C/c2cn(Cc3ccccc3F)c3ccccc23)sc2nc3ccccc3n12 8425913 AJGRVQAOKPSSLF-QRVIBDJDSA-N 425.488 4.599 0 40 IJAB O=C1C[C@H](c2ccccc2Cl)Cc2nc(N3CCN(c4ccc(F)cc4)CC3)ncc21 8758904 KEXIQIJOUYRQRA-MRXNPFEDSA-N 436.918 4.508 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)cc1C 9259444 TWJZWOMZVVSGEI-LICLKQGHSA-N 434.439 4.997 0 40 IJAB C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 9311196 WVYOPITZNFHVDY-YZZKKUAISA-N 439.515 4.650 0 40 IJAB Cc1cc(C)cc(OCCOc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)c1 9461712 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GHHJLWZLVGARIV-SFHVURJKSA-N 442.968 4.721 0 40 IJAB O=C(CSc1nc2ccc(NC(=O)c3cccs3)cc2s1)Nc1nccs1 21149493 CEFJRMMLQBGSHK-UHFFFAOYSA-N 432.577 4.797 0 40 IJAB Cc1cccc(NC(=O)CCc2nc(CSc3nnc(-c4ccccc4)o3)no2)c1C 21355547 IZHRAECVFDPWKM-UHFFFAOYSA-N 435.509 4.600 0 40 IJAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)Nc4ccc(F)cc4)[nH]c(=O)c23)C1 21882540 VITXIYNFHAZASP-CYBMUJFWSA-N 427.545 4.846 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22275053 UTDVJWNZRYHCOM-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CSc1nc2ccc(NC(=O)[C@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2s1 22617098 RWFIUFHAUKEDRW-QGZVFWFLSA-N 435.521 4.690 0 40 IJAB Cc1nc2sc([C@@H](c3ccc(F)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157487 HCLNNFZJHPFTKT-OAQYLSRUSA-N 436.556 4.988 0 40 IJAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CN1CCCCCC1 23693763 BELOMZVOEHRHPJ-UHFFFAOYSA-N 439.556 4.551 0 40 IJAB C[C@@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)Nc1ccccc1C(F)(F)F 24929079 PNQPDJPTMSHANG-GFCCVEGCSA-N 425.838 4.925 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCCCCC1)c1cc(=O)c2cc(Cl)ccc2o1 28289978 HQNGMNJIYMZLRQ-KRWDZBQOSA-N 430.957 4.855 0 40 IJAB CCCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc21 32910716 BDSQGGSLKRKEKZ-UHFFFAOYSA-N 427.570 4.652 0 40 IJAB COc1ccccc1NC(=O)Nc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1 33569651 DNWXCKQTZUJCPO-UHFFFAOYSA-N 445.519 4.944 0 40 IJAB COc1ccc(Cl)cc1NC(=O)NCCc1csc2nc(-c3ccccc3F)nn12 38669137 WLVDSTGPQVLZPV-UHFFFAOYSA-N 445.907 4.623 0 40 IJAB COc1ccccc1NC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 40161269 HESWIPNOFMEFGG-UHFFFAOYSA-N 431.901 4.793 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(COc2cc(C)ccc2C(C)C)o1 59179570 MISOQXBSMCEXGR-UHFFFAOYSA-N 427.526 4.820 0 40 IJAB O=C(CCCc1ccccc1)NCCN(CC(F)(F)F)C(=O)CCCc1ccccc1 72292811 LFAGRCYOYVPWEJ-UHFFFAOYSA-N 434.502 4.539 0 40 IJAB Cc1cc2nc(C3CCN(C(=O)c4cc(C5CC5)oc4C)CC3)cc(C(F)(F)F)n2n1 72340826 SMKLTNRCDSUADE-UHFFFAOYSA-N 432.446 4.855 0 40 IJAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N(Cc1ccccc1)Cc1ccccc1 79182867 OPMZTFWDNFPUOG-UHFFFAOYSA-N 434.845 4.750 0 40 IJAB Cc1cc(C)cc(OCC(=O)/N=c2\c3c4c(sc3nc3n2CCCCC3)CCCC4)c1 103453226 CEYGVBITISLQML-SOYKGTTHSA-N 435.593 4.826 0 40 IJAB CCOC(=O)c1ccc(C)c(NC(=O)COc2ccc(Cl)cc2Br)c1 218856612 WVRGWXIURLTZPT-UHFFFAOYSA-N 426.694 4.605 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 220432945 AJMNZUWJXQAZGD-AWEZNQCLSA-N 429.369 4.712 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220441030 HHRBOWQQEJDJSL-LIRRHRJNSA-N 443.396 4.724 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222775410 PCKFJYVITQJRFJ-SFHVURJKSA-N 430.589 4.699 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cccc(Cl)c1)S(C)(=O)=O 222960108 HGMFKNSSJSQAJY-KSFYIVLOSA-N 449.016 4.641 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl 223017184 XIMYHQWRRTWQFL-HXUWFJFHSA-N 436.980 4.574 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1C 223422969 HKJAXBGOHUIHGZ-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1 223456220 UOFKGJLYZXKBEY-NRFANRHFSA-N 449.016 4.774 0 40 IJAB Cc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 224083780 SBNFBCHVQAWAFG-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)Nc3cccc(F)c3)c2)cc1 224342125 ONEXIEMRXYIIBO-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224562532 VJWNUJWAGRUEIW-JOCHJYFZSA-N 442.512 4.731 0 40 IJAB COC(=O)/C=C/c1ccc(OCc2ccccc2Cl)c(I)c1 226333648 CMUWUZBBRJSWAB-VQHVLOKHSA-N 428.653 4.710 0 40 IJAB CC(C)(C(=O)N1CCO[C@@H](c2cccc(Cc3ccccc3F)n2)C1)c1cccc(F)c1 257204833 AWLWLEHCOHXRFR-XMMPIXPASA-N 436.502 4.828 0 40 IJAB CC1(C)CCCN(C(=O)[C@@H]2C[C@H](c3ccn(C(C)(C)C)n3)[C@H](c3cccc(F)c3)N2)C1 257245681 IQPKVDCCUIBSRB-HJNYFJLDSA-N 426.580 4.613 0 40 IJAB O=C(N1CCC[C@@H](Cc2ccc3ncccc3c2)C1)C1(c2ccccc2F)CCOCC1 257274073 NJKKKNYQOXRXIJ-NRFANRHFSA-N 432.539 4.903 0 40 IJAB Cc1c(F)cccc1NC(=O)[C@@H](C)N1CCC(c2cccc(Nc3ccccn3)n2)CC1 257338395 YXFARAQRNAOGLL-GOSISDBHSA-N 433.531 4.874 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2C)cc1 260561461 FURBQHLLAPLBDI-DEOSSOPVSA-N 448.588 4.936 0 40 IJAB CC[C@H]1OC2(CCN(C(=O)c3ccoc3C)CC2)Cn2c(-c3ccc(OC)cc3)cnc21 306137348 QTZANQPGMLJNNU-JOCHJYFZSA-N 435.524 4.616 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2F)ccc1NC(=O)c1ccc(Cl)cc1 408625391 SLRAODHCEBTHNP-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]2C1 408673531 SQXLVMLLZYJYGE-XYPHTWIQSA-N 430.426 4.883 0 40 IJAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(Br)cc2)cc1 408972701 QUIBGHGWMYLYDC-UHFFFAOYSA-N 441.325 4.881 0 40 IJAB CCN1C(=O)S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409140328 DQOBWAYIOIBSMF-NHDPSOOVSA-N 436.489 4.505 0 40 IJAB Cc1ccc(C)c(NC(=O)COc2c(Br)cc(C=O)cc2Br)c1 409265190 RGTDZAYNBMGKSH-UHFFFAOYSA-N 441.119 4.658 0 40 IJAB Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(Cc4ccccc4Cl)CC3)n2)s1 1888918051 HWMCHQSKLPFTBY-UHFFFAOYSA-N 428.989 4.549 0 40 IJAB CCN(CC)c1cc2nc(C)n(Cc3ccccc3)c(=O)c2cc1NC(=O)c1ccccc1 1360578 NBQIGKXWMRWHCG-UHFFFAOYSA-N 440.547 4.852 0 40 IJAB COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2c1=O 2102248 AZHNRTMOICLYJA-UHFFFAOYSA-N 446.411 4.850 0 40 IJAB biogenic COc1ccc(Cl)cc1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C 2635172 MFGIXZSWYPTYLP-UHFFFAOYSA-N 435.263 4.761 0 40 IJAB COc1ccc(C(=O)c2sc(Nc3ccc(C)c(C)c3)c(C(=O)NC3CC3)c2N)cc1 3222988 GFMJEIWBNBMYFS-UHFFFAOYSA-N 435.549 4.823 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(C)c2C)cc1 6152538 WTDLCNOQQMHZJX-DTQAZKPQSA-N 436.533 4.765 0 40 IJAB CCC[C@@H](C(=O)n1nc(C)cc1C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 8442238 XVDOZMYITBYVON-DHIUTWEWSA-N 439.581 4.585 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2cccc(F)c2)cc1 8595789 XAPSHNNUKFNVGA-QFIPXVFZSA-N 431.423 4.735 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810243 NHMOXZFYBDRDPQ-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)c1 8846055 KQBDIHVQQYTLCQ-HSZRJFAPSA-N 426.472 4.722 0 40 IJAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(C)c3C)cs2)c1 8851094 YXCVUKFYIAABKA-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB Cc1ccc(CN2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1 9063145 IUJGZRXCVQQEEI-UHFFFAOYSA-N 426.004 4.518 0 40 IJAB Cc1cc(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)c(C)n1CCc1cccs1 9125432 FQBSBMHYAQLKGM-UHFFFAOYSA-N 425.941 4.655 0 40 IJAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3nnc(C4CC4)s3)[C@H]2c2cccs2)cc1 9125628 NBLUEIZKDZHCFX-APWZRJJASA-N 438.578 4.908 0 40 IJAB CC(C)Cn1nc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c2ccccc2c1=O 9412245 IOFSFUHENOWNPS-UHFFFAOYSA-N 446.576 4.682 0 40 IJAB CCOC(=O)c1ccc(N2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1 9597272 MZQXORDNZFEQDN-UHFFFAOYSA-N 427.456 4.993 0 40 IJAB COc1cccc(CNC(=O)CCCC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 9851335 HLDGOFKDCQYJRE-UHFFFAOYSA-N 432.520 4.699 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cc2cc(Cl)ccc2nc1C 10132539 FFFMLCJJVOIZHF-UHFFFAOYSA-N 446.732 4.636 0 40 IJAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 10372109 FKUWYPBWHFNKCL-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(C(=O)C4CCCC4)CC3)c12 12133552 XIQOAYIBXIWIFK-UHFFFAOYSA-N 432.568 4.656 0 40 IJAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1F 12704971 OGMLAMYXDKSPFV-UHFFFAOYSA-N 438.547 4.660 0 40 IJAB COc1cc(CCC(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc(OC)c1 12750746 GHOGOHZKJHJLSF-UHFFFAOYSA-N 434.323 4.827 0 40 IJAB CC[C@H]1CCc2sc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cc2C1 12794736 JJERGYOYEXWTBH-ZDUSSCGKSA-N 435.387 4.736 0 40 IJAB COc1ccc(NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(Oc4ccccc4)cc3)S2)cc1 12798230 HGPKMJOXRIDMIU-OAQYLSRUSA-N 447.516 4.926 0 40 IJAB O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)NCCc1ccc2c(c1)OCCO2 12912187 IRIUKILTPVEZRS-UHFFFAOYSA-N 448.466 4.502 0 40 IJAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12917975 PKCGIMVSHAUXJU-HXUWFJFHSA-N 425.460 4.991 0 40 IJAB COc1cccc(-c2nnc(SC[C@H]3COc4ccccc4O3)n2Cc2ccco2)c1 12980734 REEPCQATCPATSY-LJQANCHMSA-N 435.505 4.527 0 40 IJAB Cc1c(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)sc2nc3n(c(=O)c12)CCCCC3 13000482 KKOMAPGXZJYUOH-UHFFFAOYSA-N 449.498 4.784 0 40 IJAB CC[C@@H](C)c1ccc([C@@H](NC(=O)Cn2ncc3ccccc3c2=O)c2cccs2)cc1 13007047 PZEWIQHLCJZUBV-MZNJEOGPSA-N 431.561 4.877 0 40 IJAB c1ccc(-c2cc(Sc3nnnn3-c3ccccc3)nc3cc4c(cc23)OCCO4)cc1 13147964 OULHZKZCSCSMCI-UHFFFAOYSA-N 439.500 4.800 0 40 IJAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@@H]3C2=O)cc1 13513826 QBIYPRGFEDEOSX-SDHOMARFSA-N 442.515 4.835 0 40 IJAB Cc1ccc(C)c(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 13596041 HTDSCTDGBJLTFQ-MOPGFXCFSA-N 430.614 4.633 0 40 IJAB C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1ccc(S(C)(=O)=O)cc1 15197386 UMIZFEPSNVJBDR-INIZCTEOSA-N 448.519 4.935 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)N(Cc1c(F)cccc1Cl)C1CC1 15363725 PSRGQUCVABQBTR-UHFFFAOYSA-N 448.741 4.604 0 40 IJAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1 16610429 WEGSCFMARIQEEZ-JTQLQIEISA-N 441.336 4.996 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c3ccccc23)C1 16884336 VICXPTBISPUWCB-GOSISDBHSA-N 432.520 4.656 0 40 IJAB CC(=O)N1N=C(c2nc(Cl)ccc2Cl)O[C@]1(C)c1ccc(Br)cc1 17198585 YQHCYZFLDWEMLC-MRXNPFEDSA-N 429.101 4.564 0 40 IJAB COc1ccc(OC)c(Nc2nc(N3CCC[C@H](C)C3)nc3c2cnn3-c2ccccc2)c1 17245733 ZCPUKTTXOZKRMO-KRWDZBQOSA-N 444.539 4.813 0 40 IJAB CCOc1ccc(CC(=O)N2CCC(c3nnc(-c4nccc5ccccc45)o3)CC2)cc1 19532827 LTNAVJDTXLQMKJ-UHFFFAOYSA-N 442.519 4.632 0 40 IJAB CCOc1ccc(CC(=O)N2CCCC[C@H]2c2nc(C)ncc2-c2ccncc2C)cc1 19532977 SYKVOYPSLPARBH-DEOSSOPVSA-N 430.552 4.850 0 40 IJAB CCn1cc(CN2CCO[C@@H](c3nccnc3-c3ccc(OC)cc3)C2)c2ccc(F)cc21 19693334 AXJZNJYPUTULQB-XMMPIXPASA-N 446.526 4.839 0 40 IJAB CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccnc3)cc2)(C(=O)N2CCCCC2)CC1 19699721 XXRYPUZCSOVYTF-UHFFFAOYSA-N 447.623 4.959 0 40 IJAB O=C(c1nccc2ccccc12)N1CC[C@@H](c2cc(COc3ccccc3Cl)[nH]n2)C1 19704529 KAEGPTDGJGESSA-QGZVFWFLSA-N 432.911 4.820 0 40 IJAB CCN(C(=O)Cn1cccn1)[C@H]1CCO[C@@H](c2ccc(-c3cc(F)cc(F)c3)cc2)C1 19711968 AHQQEUBETJLGJX-XZOQPEGZSA-N 425.479 4.597 0 40 IJAB COc1ccc(CN2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c(OC)c1 19764804 UYXBFNUZYLBQII-QHCPKHFHSA-N 446.551 4.782 0 40 IJAB Cc1nc([C@@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)ncc1C(=O)Nc1ccccc1 19765994 XKYFPFQPXBJRLR-OAQYLSRUSA-N 425.536 4.898 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCC(C)CC2)c2ccccc23)c1 20355995 ZKEYACBOCAZMOM-UHFFFAOYSA-N 449.580 4.718 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2cccc(C(F)(F)F)c2)cc1 20733285 MQONJGVZZCIUQK-KRWDZBQOSA-N 430.386 4.749 0 40 IJAB Cc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc3c(c2)OCO3)C4)cc1 20934016 RNVGBGVCVYCQKQ-UHFFFAOYSA-N 427.456 4.849 0 40 IJAB CCCn1c(NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)nc2ccccc21 21597488 MINNFRKIRATCMZ-GOSISDBHSA-N 444.988 4.590 0 40 IJAB COc1cccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)c1 22274402 BDCNNUGXSHDNGW-UHFFFAOYSA-N 446.528 4.682 0 40 IJAB CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC(C)CC3)c(O)n2n1 22853293 WMTIIEVLLNLCNA-INIZCTEOSA-N 435.391 4.643 0 40 IJAB CCn1c(=O)c2ccccc2n2c(CSc3nc(C)c(C)n3C3CCCCC3)nnc12 29448702 RNWQFHKJMWUSBB-UHFFFAOYSA-N 436.585 4.675 0 40 IJAB CC(=O)N(c1nc(CSc2nc(C)c(CC(N)=O)s2)cs1)c1cccc(C)c1C 32871347 ZPWBBYKGNYNLSY-UHFFFAOYSA-N 446.623 4.530 0 40 IJAB CSc1ccc(-c2noc(CSc3ccc(-c4ccc5c(c4)OCO5)nn3)n2)cc1 33021975 XAAQBKNZIQTDCO-UHFFFAOYSA-N 436.518 4.937 0 40 IJAB Cc1cc(C)nc(SCC(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)n1 40049261 OOILPYSIEMAHLR-SFHVURJKSA-N 434.565 4.657 0 40 IJAB Cc1cc2nc(COc3ccccc3NC(=O)c3ccc(Cl)cc3Cl)cc(=O)n2o1 41089658 YKOLOPPWKNEQCZ-UHFFFAOYSA-N 444.274 4.734 0 40 IJAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccnn1Cc1cccc(Cl)c1Cl 48367896 BHFUMOZHGKZQJW-UHFFFAOYSA-N 442.306 4.860 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 57487530 JPKJYYKOTCXOKT-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)NCCCc2ccccc2)nc2ccsc2c1=O 67209240 JKBXVKCORCSHNC-UHFFFAOYSA-N 449.601 4.597 0 40 IJAB CCSc1nnc(-c2nc(-c3ccc(C)cc3)oc2N2CCOCC2)n1-c1ccccc1 71195132 GAHUHYDUAQKCTR-UHFFFAOYSA-N 447.564 4.846 0 40 IJAB COc1ccc(C(=O)N2CCCC[C@@H]2c2nc3cc(C)c(C)cc3[nH]2)cc1Cn1cccn1 72346808 CCHPKNLSTYANNU-HSZRJFAPSA-N 443.551 4.801 0 40 IJAB Cc1oc(-c2ccccc2)nc1CC(=O)NC[C@H]1CCN(C)[C@@H]1c1ccc(Cl)c(F)c1 89548082 DLUOLNUWOQNETR-WZONZLPQSA-N 441.934 4.794 0 40 IJAB Cc1ncc(CN2CCc3ccccc3C2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95478686 FSDZWXSNFQZSAG-UHFFFAOYSA-N 440.499 4.697 0 40 IJAB COc1cccc([C@@H]2CC(=O)Oc3cc(OC)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96115188 ZSVKPCUOIFFQMF-SFHVURJKSA-N 428.440 4.918 0 40 IJAB biogenic O=C(CN1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1cccs1)NC[C@@H]1CCCO1 100141957 GHSXEMHWLUJWSP-FYSMJZIKSA-N 437.565 4.673 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(C)c2)cc(I)c1OCC 107656777 LUNCSOONNBAQTE-UHFFFAOYSA-N 425.266 4.649 0 40 IJAB COc1ccccc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 113965887 PYYODMYVYAHCDF-UHFFFAOYSA-N 438.549 4.531 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 143073963 XSKCPJWCSJZCAH-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB O=C(c1ccccc1Br)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 207013831 GZGPXOAQKQNXFF-CYBMUJFWSA-N 432.343 4.656 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N(C)c3ccc(F)cc3)cc2)cc1 222877184 WLLMIVAIPVGDOY-UHFFFAOYSA-N 426.513 4.531 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(C)cc1 223094910 GAQVGQBSBIYRRH-OAQYLSRUSA-N 426.626 4.870 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223469858 WAPYVABEFCGNOB-ZEQRLZLVSA-N 425.561 4.748 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1 223921894 OBJLERPCMOGZOA-OAHLLOKOSA-N 439.408 4.947 0 40 IJAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1COc1ccc(Cl)cc1 224162428 SNCMQOOJCJITOU-UHFFFAOYSA-N 425.868 4.586 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1 224535407 SFBNIELIKHBSJQ-UHFFFAOYSA-N 426.563 4.668 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 224778056 XYNNPVBIYSKMSE-GOSISDBHSA-N 433.017 4.825 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)ccc1Cl 225501765 KJWDRLYGZAEWAI-OAQYLSRUSA-N 429.925 4.503 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)c(C)c1 225864761 VGXTZQNDINFCGH-UHFFFAOYSA-N 442.581 4.945 0 40 IJAB Cc1cccc(CC(=O)N2CCC(Cc3cccc(-c4cccs4)c3)(C(N)=O)CC2)c1 257224927 FDZWPVPPZMTRNM-UHFFFAOYSA-N 432.589 4.603 0 40 IJAB CCn1cc(CCc2nc(NCCOc3ccccc3C)ncc2C(=O)O)c2ccccc21 257227562 FPXUGWHHSWEBHZ-UHFFFAOYSA-N 444.535 4.734 0 40 IJAB Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CN(C(=O)c3cccnc3)CCO2)n1 257326237 WWKIFLJNSDAVIK-QFIPXVFZSA-N 441.453 4.608 0 40 IJAB Cc1nc([C@H]2CCN(C(=O)C3CCCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1 257330233 XNMMZDMLWOTLGS-NRFANRHFSA-N 438.616 4.541 0 40 IJAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2C)C1=O 409164852 ORIWDWQPUBJBRQ-FYJGNVAPSA-N 432.501 4.832 0 40 IJAB COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5OC)coc4c32)cc1 524729236 KPFICKFNRDOYJA-KRWDZBQOSA-N 444.439 4.624 0 40 IJAB biogenic COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(Cc4ccco4)C[C@H]23)cc1OC 585173566 FYKRAYSYDGUODG-UBFVSLLYSA-N 432.564 4.787 0 40 IJAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCC2CCCC2)Cc2cc(F)c(F)cc21 643581182 CBPSTKYXBXUVIY-UHFFFAOYSA-N 449.586 4.732 0 40 IJAB Cc1cnc(Nc2cccc(C3CCN(S(=O)(=O)c4ccc(F)c(C)c4)CC3)n2)s1 2037834703 DYMHXXMALITOSH-UHFFFAOYSA-N 446.573 4.606 0 40 IJAB C[C@@H]1CCCN(C(=O)/C(=C/c2cccc(F)c2)NC(=O)c2ccccc2Br)C1 688964 NZXDZMSEFOTWRW-CTFRJJSNSA-N 445.332 4.618 0 40 IJAB COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 804879 HNLXUDNBWLNILP-UHFFFAOYSA-N 429.476 4.817 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccccc2F)c1C 871268 YVKGTOVTHDNWQQ-UHFFFAOYSA-N 430.432 4.626 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)cc12 880642 HOBSRDJEGISVAT-UHFFFAOYSA-N 443.016 4.559 0 40 IJAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1ccccc1C 916716 YPRXPOCINDCYOF-UHFFFAOYSA-N 430.961 4.878 0 40 IJAB CCc1cc([C@H](c2ccccc2OC)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1 1236001 QYFADEHCFJEBOB-DEOSSOPVSA-N 449.620 4.908 0 40 IJAB CCc1cccc(C)c1NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1337116 LARKMFFTDJBWCD-UHFFFAOYSA-N 438.572 4.581 0 40 IJAB COc1ccccc1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)NCc1ccccc1 1378286 NDUQMCSNWPEDNC-UHFFFAOYSA-N 441.531 4.757 0 40 IJAB CCOC(=O)[C@@](O)(c1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1)C(F)(F)F 2050549 BOACLTDBJCQNJQ-NRFANRHFSA-N 432.398 4.797 0 40 IJAB CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)nc(N)c23)CO1 2301121 DXWXVHLDJUODHA-OAHLLOKOSA-N 433.986 4.999 0 40 IJAB CCOC(=O)[C@](NC(=O)Nc1ccccc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 2317217 GZMWBDGSXZAWQK-QGZVFWFLSA-N 449.351 4.761 0 40 IJAB O=C(Cc1ccccc1)Nn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O 2971515 YKPQLRFFEHTZHF-UHFFFAOYSA-N 435.936 4.655 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)C1CCCCC1 2975115 PYAVQMIGVGICKT-JOCHJYFZSA-N 427.570 4.516 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc21 3220421 CHDNUBAXZSNSMX-UHFFFAOYSA-N 432.574 4.736 0 40 IJAB O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1ccc(OC(F)F)cc1 3302404 COIVMONECOCZAE-UHFFFAOYSA-N 425.387 4.912 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 3333240 NASHJXYSJOQISS-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB C[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)Nc1ncc(Cl)cc1Cl 3356089 OEXOMBUBKICSQQ-QBBOHKLWSA-N 431.222 4.573 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)NCC(=O)Nc1cc(Cl)ccc1Cl 3423052 ZYZNPUQDWVYIGZ-UHFFFAOYSA-N 429.303 4.794 0 40 IJAB CCN1/C(=C\C=c2/sc3nc4ccccc4n3c2=O)N(c2ccccc2)c2ccccc21 4046199 LURHHECSUNIPHR-JVBWRSBESA-N 436.540 4.928 0 40 IJAB O=C(CCCCCCCCC(=O)OCC(=O)c1ccccc1)OCC(=O)c1ccccc1 4109267 DNYGFEKCOXQXDK-UHFFFAOYSA-N 438.520 4.959 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)n1-c1ccccc1 6245187 AWIXKPKHVWGJCT-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccccc4)cc3)CC2)cc1 6613594 HQAMJOVHXQGHTI-CXUHLZMHSA-N 425.532 4.609 0 40 IJAB O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)c1ccc(F)cc1 8437085 YGGUEOORCCHWAJ-UHFFFAOYSA-N 431.558 4.807 0 40 IJAB CCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 8590078 ZZVNXOFTPOLVQZ-HSZRJFAPSA-N 443.609 4.818 0 40 IJAB Nc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)s1 8707128 UBUVAWJGJCRZMX-HNNXBMFYSA-N 436.356 4.783 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1 8712205 ZCEYPBSDYWPYRD-UHFFFAOYSA-N 429.856 4.747 0 40 IJAB COc1ccc(Br)cc1CN(C)[C@H](C)C(=O)Nc1cc(Cl)ccc1OC 8754194 OJBBVAIKZJAMBH-GFCCVEGCSA-N 441.753 4.579 0 40 IJAB CCc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 8851381 KYFYSTGZHHZXNZ-UHFFFAOYSA-N 428.941 4.980 0 40 IJAB COCCCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccc(Cl)cc1 8988542 UVOJMYUUCCKPPW-UHFFFAOYSA-N 437.009 4.566 0 40 IJAB O=C(COc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccccc1)N2 9109433 CELOWCPZCBKZJX-VXKWHMMOSA-N 443.482 4.581 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3cc4ccccc4oc3=O)ccc1O2 9135374 GZWSXVRFOYUIIC-UHFFFAOYSA-N 426.428 4.736 0 40 IJAB Cc1c(CCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c(=O)oc2c(C)c(O)ccc12 9340317 NALYJQXAXSVMNJ-UHFFFAOYSA-N 434.536 4.923 0 40 IJAB CSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)n1 9431767 JAAJGYXJSOPINZ-UHFFFAOYSA-N 444.394 4.901 0 40 IJAB Cc1ccc2nc(CSc3nc4ccccc4n3CCc3ccccc3)cc(=O)n2c1 9509186 HOSDDWQJYNYXRC-UHFFFAOYSA-N 426.545 4.888 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9584859 CRKLUSOWUAYBJS-UHFFFAOYSA-N 448.903 4.849 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)c1 10326999 LTKLPDIZEVZZIM-KRWDZBQOSA-N 448.544 4.590 0 40 IJAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(Cl)c(Cl)c1)C(F)(F)F 12412267 IRMSFQRVUKKHPK-KRWDZBQOSA-N 435.229 4.657 0 40 IJAB O=C1c2ccccc2N[C@@H](c2ccc(OC(F)F)cc2OC(F)F)N1C[C@H]1CCCO1 12597041 OGTSDHXAZCRJNE-FZKQIMNGSA-N 440.393 4.635 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccco3)c2)cc1C 12604899 GSCCWQJABJKACZ-UHFFFAOYSA-N 432.929 4.623 0 40 IJAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)NC1CCN(C(=O)Nc2ccccc2)CC1 12760144 LNPJSITVEJERCT-UHFFFAOYSA-N 443.613 4.576 0 40 IJAB COc1ccccc1-c1nn(CN(C)[C@H](C)c2nc3ccccc3s2)c(=S)n1C 12787725 RTXPZQGXOLBJJY-CQSZACIVSA-N 425.583 4.887 0 40 IJAB COCCn1c(S[C@@H](C)C(=O)c2ccc(C)c(C)c2)nc2sc(C)c(C)c2c1=O 12792377 BUZJGAICEQSEHX-INIZCTEOSA-N 430.595 4.702 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CC[C@H]1Cc2ccccc2NC1=O)c1ccccc1 12821004 LONBEWPPBNICRX-RXVVDRJESA-N 441.531 4.707 0 40 IJAB Cc1ccc(CNC(=O)c2nnc(CSc3nc4ccc(Cl)cc4[nH]3)s2)cc1 12823807 QAEMOIOHELHXDY-UHFFFAOYSA-N 429.958 4.599 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)s2)cc1 12979739 DOXYSJAPUMUNKD-UHFFFAOYSA-N 437.565 4.763 0 40 IJAB O=C(Nc1ccc2[nH]ccc2c1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 13550381 IUVVPDFSSKAXAH-UHFFFAOYSA-N 448.529 4.831 0 40 IJAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1 13683534 FQAFRSZUBXFBMN-UHFFFAOYSA-N 431.467 4.540 0 40 IJAB CSc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 15305878 QGVKMBBVPZFEJO-UHFFFAOYSA-N 432.611 4.545 0 40 IJAB CCOc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1 17315876 RNBXAVCTCCTIJY-UHFFFAOYSA-N 442.562 4.541 0 40 IJAB CCN(CC)C(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccncc2)C1 19526187 PSNRVSRKYYWBHU-SANMLTNESA-N 447.604 4.754 0 40 IJAB CCOc1ccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(=O)NC)CC2)cc1 19700155 LXTVTYIZXNTKOP-UHFFFAOYSA-N 443.591 4.718 0 40 IJAB Cc1ccc(CC(=O)N2CC[C@H](c3ncc(C(=O)Nc4ccc(Cl)cc4)c(C)n3)C2)cc1 19766995 RCQPNXKCFBELMQ-IBGZPJMESA-N 448.954 4.558 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Cl 20111073 IGBAHDUPCJOMDS-UHFFFAOYSA-N 428.124 4.924 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1 20633364 UCVYUCCQZWRVAO-XMMPIXPASA-N 449.551 4.940 0 40 IJAB CCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 21790285 HEHOAKALUBXIGO-UHFFFAOYSA-N 443.594 4.603 0 40 IJAB Cc1oc2ncn(C)c(=O)c2c1C(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1 28243384 VZWAVWYKBYJBGJ-UHFFFAOYSA-N 444.516 4.600 0 40 IJAB O=C(c1cccc(Cl)c1)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F 32101383 ZJZPMHHGTQBFQV-INIZCTEOSA-N 447.638 4.604 0 40 IJAB COCCCn1c(S[C@@H](C)c2nc(C(C)(C)C)no2)nc2sc3c(c2c1=O)CCC3 32754521 YFXOBTGMNVDCOE-LBPRGKRZSA-N 448.614 4.517 0 40 IJAB CCOC(=O)Cc1nnc(SCC(=O)c2ccc(C(C)C)cc2)n1Cc1ccccc1 32829325 GQPNIDVZGXWUIG-UHFFFAOYSA-N 437.565 4.530 0 40 IJAB O=C(CCCCc1ccc(Br)cc1)Nc1cccc(CN2CCCC2=O)c1 40133110 KVWMFFKSJZMSKD-UHFFFAOYSA-N 429.358 4.923 0 40 IJAB COc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cccc(-c4csc(C)n4)c3)n2)cc1 44213867 NDNRTJYEBKFXCG-HNNXBMFYSA-N 446.532 4.551 0 40 IJAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCCN(C[C@@H]2CCCO2)CC1 58229421 RHEJUUXEBNPEKU-FQEVSTJZSA-N 432.486 4.699 0 40 IJAB O=C(Nc1ccc(-c2nc(C3CC3)n[nH]2)cc1)c1ccccc1C(=O)c1ccc(F)cc1 58323740 KKUVAYIPLKVGHQ-UHFFFAOYSA-N 426.451 4.972 0 40 IJAB CNC(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c3c2CC/C3=C\c2ccccc2)cc1 59909348 ASNGQIYSHBRSDX-DYTRJAOYSA-N 448.526 4.971 0 40 IJAB CC(C)c1ccc(OCCc2cc([C@H]3CCN(C(=O)c4ccc(N(C)C)cc4)C3)n[nH]2)cc1 72371350 OWHOFFBEPZNVDA-QFIPXVFZSA-N 446.595 4.850 0 40 IJAB COc1ccc(CN2C(=O)/C(=C/c3cc(Cl)c(O)c(OC)c3)c3ccccc3C2=O)cc1 96669586 OAPTYVZXHHETSS-RGVLZGJSSA-N 449.890 4.786 0 40 IJAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913744 XBSQTYHEGZTYJE-BLHQOSEHSA-N 433.633 4.623 0 40 IJAB Cc1ccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c3ccccc32)cc1 205777855 UWJZZJCUSKHOFD-WSDLNYQXSA-N 448.544 4.986 0 40 IJAB Cc1cccc(-c2noc(CN(C)C(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)n2)c1 219414125 XXNIPSUHPWZQSU-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)c(Cl)c1 222394316 XUJROKGIQQITDU-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc1 222884039 SINPPHWTNYDOMI-ODHYRZOZSA-N 446.547 4.932 0 40 IJAB COc1ccccc1CNC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 223077858 WNXCIKHKDLJSAE-UHFFFAOYSA-N 434.923 4.872 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(C)cc1 223087657 GEABZMQQVMJVNI-MOPGFXCFSA-N 430.589 4.699 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 223548453 VPUQSYBUXIYSFI-FQEVSTJZSA-N 445.003 4.712 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 223604525 VPNYRKZMVDIKRS-QHCPKHFHSA-N 426.626 4.952 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3cc(C)ccc3C)cc2)cc1 223986750 YWTMZQXHRNMBHM-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1 224033172 OVITXTSVUGMTGR-QHCPKHFHSA-N 426.626 4.686 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NCc3ccccc3C)c2)cc1 224341059 PPAOUXITJWMCHS-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1Cc1cccnc1 225007804 MNGSATQYTLNWLP-BJKOFHAPSA-N 431.609 4.858 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 225348745 KGNIBSQFKPQLJC-UXHICEINSA-N 442.625 4.569 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 225382461 DITBRODAPUYJLC-UXHICEINSA-N 442.625 4.569 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 225665507 HACVBNWKLDAVDP-KKSFZXQISA-N 434.939 4.580 0 40 IJAB Cc1ccccc1CSCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C 225677124 SGNNRFHGTAFNLM-IBGZPJMESA-N 430.589 4.557 0 40 IJAB O=C(Nc1ccccc1Br)c1snnc1-c1ccc(Br)cc1 225783497 ZHQSXAYMFNACOQ-UHFFFAOYSA-N 439.132 4.982 0 40 IJAB Cc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5ccoc5c4)C3)c2)n1 257237083 HFDBLYCMIXOIFO-NRFANRHFSA-N 429.520 4.567 0 40 IJAB CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)Cc2ccc(C)c(C)c2)CC1 257263402 LPTVQUIHKCKYNP-KESTWPANSA-N 449.620 4.905 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260504392 HZWBQODGJSBETM-FOIQADDNSA-N 440.968 4.518 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c(Br)cc1O 260759550 GSIBPCPCVMZKCW-HWOJHCLVSA-N 434.359 4.538 0 40 IJAB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)C(=O)O)o1 408632890 URXKQCHQPANTJG-WQRHYEAKSA-N 430.457 4.577 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408647270 UYUNQXDCUYJFJX-JTQLQIEISA-N 428.113 4.748 0 40 IJAB O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2ccccc2F)c2ccccc12 408721194 DTVKGYAAZVZJBX-UHFFFAOYSA-N 446.459 4.580 0 40 IJAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 408730032 DMXBSRCRDWTVTD-HKTJVKLFSA-N 435.479 4.517 0 40 IJAB O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)N1 409043506 RHFNPICAVKHVFT-VGOFMYFVSA-N 442.096 4.515 0 40 IJAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409333581 ULWZVDJMFJASSN-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB COc1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)CCc1ccccc1C(=O)O)CCO2 537472809 XNXINICYKBTZGC-DEOSSOPVSA-N 445.515 4.879 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2ccccc2OC)c1C 668585 PZQIJHUGBRGWSK-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB CCOc1cc(CNc2ccc(N(CC)CC)cc2)ccc1OCC(=O)NC(C)(C)C 679382 ZHDNKJFTASSWMY-UHFFFAOYSA-N 427.589 4.837 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@H](CC)C2 679959 HEJSXWZMFUWDJH-ZDUSSCGKSA-N 425.506 4.798 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(I)cc1 686962 OUQFGBVXSSGWQZ-UHFFFAOYSA-N 437.668 4.691 0 40 IJAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1C 839192 FLNMJTTVTNYHMF-UHFFFAOYSA-N 440.308 4.651 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cccc(C(F)(F)F)c1 882838 LFFTYIJZJZCMKZ-UHFFFAOYSA-N 429.427 4.565 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)n1Cc1ccco1 915780 NBZNRMBIOWGGRX-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1O 1279393 RYAJLRGEXKQEIZ-NRFANRHFSA-N 448.862 4.614 0 40 IJAB O=C(c1ccc(F)cc1)N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359897 RPOWKRWGJHFXCQ-UHFFFAOYSA-N 435.886 4.601 0 40 IJAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CC)c12 2093388 ZNXRHEJLMOYWPB-IBGZPJMESA-N 437.492 4.664 0 40 IJAB biogenic Cc1coc2cc3oc(=O)c(CCC(=O)NCCc4c[nH]c5ccccc45)c(C)c3cc12 2148257 NYFFMGQOJOHZLV-UHFFFAOYSA-N 428.488 4.929 0 40 IJAB biogenic O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)Nc1ccccc1F 2478156 XUVPCWXSQAKFOH-UHFFFAOYSA-N 443.194 4.927 0 40 IJAB COc1cc(-c2cc(C(=O)OCC(=O)C(C)(C)C)c3ccccc3n2)cc(OC)c1OC 3621646 AIKQCSBCDMASMJ-UHFFFAOYSA-N 437.492 4.700 0 40 IJAB CCc1ccccc1NC(=O)COc1ccc(C(=S)N2CCC(C)CC2)cc1OC 8088376 PBPFJWPERXRYEV-UHFFFAOYSA-N 426.582 4.683 0 40 IJAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(C)C)cc2)n2nc(CCCO)nc2N1 8437215 OYJJOAYMAOURSO-XMMPIXPASA-N 445.567 4.562 0 40 IJAB CSc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)c1 8810708 QHUCMAWFXFVREU-UHFFFAOYSA-N 434.489 4.740 0 40 IJAB Cc1ccc2nc(Cl)c([C@@H]3CC(c4cccs4)=NN3C(=O)CCC(=O)O)cc2c1 8830129 XLQROXSEHISHMD-KRWDZBQOSA-N 427.913 4.801 0 40 IJAB NC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)sc2c1CCC2 8917432 LFKRWQVJANGCDE-UHFFFAOYSA-N 431.492 4.942 0 40 IJAB COc1ccc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc3ccccc3c2)cc1 9130576 FSCPIIFZKWTHSB-YWEHKCAJSA-N 448.478 4.929 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)c(Br)c1 9195013 SJYNLTDTZHPKKM-SFHVURJKSA-N 434.330 4.587 0 40 IJAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2F)cc1 9238163 GICYIEITCMBFEN-LEWJYISDSA-N 445.523 4.790 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 9444224 VPSCYGFESWHIBK-XMMPIXPASA-N 428.488 4.637 0 40 IJAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(SC(F)F)cc1 9452016 QXGZLVYSXVCYRR-XCVCLJGOSA-N 429.391 4.798 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 9665802 ZQHSBIMAZKTGLJ-UHFFFAOYSA-N 426.856 4.598 0 40 IJAB CN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@@H]1CCCc2ccccc21 9788971 LXYWPSAJTIDXKW-XMMPIXPASA-N 428.532 4.531 0 40 IJAB CCN(CC)C(=O)[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)c1ccccc1 9910250 CYROGPKMPVAZQP-QGZVFWFLSA-N 445.386 4.936 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl 10684205 IOHJLTTYZDGREY-LBPRGKRZSA-N 439.737 4.648 0 40 IJAB CC(C)c1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)c2ccc(-c3ccccc3)cc2)n1 12126217 LJQUQXTWFPISLV-UHFFFAOYSA-N 439.519 4.876 0 40 IJAB CCc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)Nc2ccc(Br)cc23)cc1 12413317 NBFKHKXPLWFKSF-HSZRJFAPSA-N 448.320 4.889 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3C)c(C)c2)CC1 12594063 BZQVQCCMYGDHPZ-UHFFFAOYSA-N 437.975 4.537 0 40 IJAB COc1ccc(C2=NN(C(=O)COc3ccc(F)cc3Cl)[C@H](c3ccco3)C2)cc1 12748905 GCIIOMHOLWYJJE-IBGZPJMESA-N 428.847 4.837 0 40 IJAB CCn1c(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nnc1-c1ccco1 12808199 UIDUYEBKUJFDFW-UHFFFAOYSA-N 447.492 4.691 0 40 IJAB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccccc1F 12845209 GLRQVMJWAYRZAV-UHFFFAOYSA-N 425.407 4.693 0 40 IJAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@@H](c1ccccc1)c1cccs1 13128716 UQGVRUUVPVDYBT-LVXARBLLSA-N 448.588 4.952 0 40 IJAB CCOC(=O)c1sc(NC(=O)c2sc3nc4ccc(C)cc4cc3c2N)nc1C 13503428 VMRMNHODKMMFRB-UHFFFAOYSA-N 426.523 4.534 0 40 IJAB Cc1ccccc1COc1ccc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)cc1 13607643 YNEUGJCGXNCEBK-QFIPXVFZSA-N 437.499 4.798 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)cc1 14398340 WAQTXYHPRBTCJU-INIZCTEOSA-N 444.940 4.855 0 40 IJAB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 16609933 WEYDSFRSKIVKAD-UHFFFAOYSA-N 433.533 4.741 0 40 IJAB COc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 17099866 RLDWPWYZPHFNIS-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB CCOc1cc2c(cc1CN1CCC[C@@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCC2 19756119 FTFDFUONQOZFHF-XMMPIXPASA-N 448.611 4.636 0 40 IJAB CN1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 20392834 BCYODJIQXDHRJW-UHFFFAOYSA-N 437.565 4.867 0 40 IJAB CCCn1c(CN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21 20622178 PWVMIELJQWCNRY-UHFFFAOYSA-N 443.551 4.614 0 40 IJAB Cc1cc(C)cc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)c1 21156947 SROKTKYGSGZCJN-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB CC(C)C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 22427787 IQLUPUURKOIUBQ-DEOSSOPVSA-N 436.577 4.786 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 23644002 XFEDWQCQXDGPHG-UHFFFAOYSA-N 438.933 4.614 0 40 IJAB CC(=O)N(c1nc(Cn2cc(C(F)(F)F)ccc2=O)cs1)c1c(C)cc(C)cc1C 31625354 IDHFWMGRXFZSHX-UHFFFAOYSA-N 435.471 4.982 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c(C)c1 32125423 BONNZQDXXKWETM-AWEZNQCLSA-N 443.638 4.742 0 40 IJAB COc1cccc(C(=O)Nc2cnc(C)n2-c2nc(-c3ccc(F)cc3)cs2)c1OC 32615896 KQZFZCXCXCZTAN-UHFFFAOYSA-N 438.484 4.713 0 40 IJAB Cc1cccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)c1 32641236 BTCIPIVXGYMQSM-ZWKOTPCHSA-N 441.405 4.577 0 40 IJAB CCN1CCc2nc(NC(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)sc2C1 32841500 HZMQQPGIIHFTOI-UHFFFAOYSA-N 448.470 4.980 0 40 IJAB O=Cc1cn(CC(=O)Nc2cc(Br)ccc2Br)c2ccccc12 33693806 BYBDVJVCFAHTLZ-UHFFFAOYSA-N 436.103 4.618 0 40 IJAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1 33731748 PTHWEMPFJGEZAS-QMMMGPOBSA-N 442.151 4.606 0 40 IJAB COc1cc(C)ccc1Oc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cn1 48235842 RHXKMYSSEQRBRU-QGZVFWFLSA-N 427.501 4.529 0 40 IJAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc2ccccc2c1 57383307 NHMWHITVIHIEAT-SFHVURJKSA-N 427.504 4.652 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NC1CCCCC1 57486935 NAVBQBACYHXPCJ-UHFFFAOYSA-N 447.308 4.556 0 40 IJAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3cc(Cl)ccc3C)oc12 67294079 CHTWADJHVGYYNX-LTHSRMNQSA-N 426.900 4.544 0 40 IJAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccccc1 72329965 WMBDGQQGNUVEQX-UHFFFAOYSA-N 444.560 4.945 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccncc2)nc2c1CCCN2CCc1ccccc1 72380164 LLPXWDJHWMDAKZ-DEOSSOPVSA-N 441.579 4.543 0 40 IJAB COc1cccc(CN2CC=CC[C@@H](C3CCN(Cc4ccc5[nH]ccc5c4)CC3)C2=O)c1 72380246 JLSZEYDIXSMMON-SANMLTNESA-N 443.591 4.993 0 40 IJAB CCNC(=O)[C@@]1(Cc2cccc(-c3cccc(C)c3)c2)CCCN(C(=O)c2ccccn2)C1 72391525 XTLCXBQICCTYQR-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB COc1ccc([C@@H]2SC(C)=Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)c(OC)c1OC 95475025 OJAXOPYCUPNWGW-DJJJIMSYSA-N 447.557 4.631 0 40 IJAB CC(C)Oc1ccc(CN[C@H](c2cc(O)n3nc(C4CCOCC4)cc3n2)C(C)C)cc1 100730066 XDKOQDTZBLBAOX-VWLOTQADSA-N 438.572 4.603 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCSC(C)(C)C)cc1)S(C)(=O)=O 113963226 YOGAFBHIGLQGAI-UHFFFAOYSA-N 448.654 4.531 0 40 IJAB COc1ccc(CCNC(=O)C[C@@H](C)CC(=O)Nc2ccc(C(C)C)cc2)cc1OC 199427922 TYVKKOIXOXBLFU-GOSISDBHSA-N 426.557 4.541 0 40 IJAB O=C1S/C(=C/c2ccccc2F)C(=O)N1Cc1ccc(I)cc1 215210497 SSHOZYKKYJURFD-OQLLNIDSSA-N 439.249 4.667 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H](C)c1cc(C)ccc1C 219160601 RZZCMFCPCWFSKJ-LJQANCHMSA-N 434.561 4.665 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1N1CCCCS1(=O)=O 222571038 HDHKDEWOKMVKKO-SFHVURJKSA-N 428.598 4.714 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 223235560 VJDRGSCADWXDMP-INIZCTEOSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 223516461 OKJXYDNJXZAMSX-QFIPXVFZSA-N 440.653 4.913 0 40 IJAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223546626 WBKVTOQQLFLJRH-GOTSBHOMSA-N 429.524 4.579 0 40 IJAB Cc1cc(C)cc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223866246 LKKUFFRZJQNKOA-LJQANCHMSA-N 426.988 4.975 0 40 IJAB C[C@@H](NC(=O)c1cccc(OCc2ccccc2Cl)c1)c1ccc(S(C)(=O)=O)cc1 223876419 BJKISZXIALWDDK-MRXNPFEDSA-N 443.952 4.814 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(C(C)C)cc1 223988119 NUEVCOQJJYGHRV-UHFFFAOYSA-N 444.597 4.565 0 40 IJAB Cc1cc(C(=O)N2CCc3ccccc32)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224007526 BSXAEDSICPYNDZ-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1 224183323 AEIQZIVHAOAZDH-VWLOTQADSA-N 436.596 4.857 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 224583089 XTBQHFGIUVSRFB-QHCPKHFHSA-N 445.003 4.915 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 225206718 QVOXQZSWFVHLKO-OALUTQOASA-N 430.976 4.668 0 40 IJAB O=S(=O)(Cc1cccc(Br)c1)Nc1nnc(-c2ccc(Cl)cc2)s1 225597383 RUFIOYWKJKNFDV-UHFFFAOYSA-N 444.763 4.563 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225612094 AOLGPIMPDAKSFE-INIZCTEOSA-N 437.367 4.623 0 40 IJAB CCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 225736282 OEVYIKSLEWLXMC-KRWDZBQOSA-N 449.016 4.958 0 40 IJAB CCc1nc(C)c(C(=O)N2CC[C@@H](c3cc(Nc4nc(C)c(C)s4)cc(C)n3)C2)o1 257220137 DJRQABFJYZUJJH-MRXNPFEDSA-N 425.558 4.695 0 40 IJAB COc1cccc(C(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)c1 257270544 MURJHOHYJKBMMC-RBBKRZOGSA-N 427.928 4.884 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CCO[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1 257345121 JWVAOALUHCXZOL-YAYWFPAWSA-N 435.052 4.753 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 408688166 WGLAEAVKVCFKJU-RBUKOAKNSA-N 439.309 4.547 0 40 IJAB O=c1/c(=C\c2ccco2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 408840993 HBWZDMCGBMQEDK-YJADQXIJSA-N 444.943 4.565 0 40 IJAB COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1c(C)cc(C)cc1C 409189653 MGLHDNDVYIDBPH-NHDPSOOVSA-N 439.537 4.844 0 40 IJAB COc1cccc(CC[C@@H]2O[C@@H]3c4cc(OC)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)O)c1 585264561 HBSHKSPNSHSOFE-VVSUKSJXSA-N 426.509 4.655 0 40 IJAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242611 CTWJSIGRYWFUDL-YDLSIGKMSA-N 440.950 4.910 0 40 IJAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cccc3ccccc23)NC(=O)N1 799827 BWLMSUKUBATOQT-HXUWFJFHSA-N 436.309 4.869 0 40 IJAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1C(=O)NC1CCCCC1 812312 RQZYJVRYPUXPIA-UHFFFAOYSA-N 427.504 4.501 0 40 IJAB COc1ccc(-c2cc3ncc(S(=O)(=O)c4ccccc4)c(-c4cccs4)n3n2)cc1 988012 WWSQPJHQUJPEDK-UHFFFAOYSA-N 447.541 4.966 0 40 IJAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCCCC1 2098484 GWHMHHGEEABDRO-RCZVLFRGSA-N 447.966 4.839 0 40 IJAB biogenic CCOc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3cccs3)CC4=O)nc(C)c2c1 2372988 CRXOTDMKDPATKC-CQSZACIVSA-N 431.521 4.845 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1CCC(C)C 3534231 LBEUJYNFKFNXGE-UHFFFAOYSA-N 427.526 4.905 0 40 IJAB O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 8614004 HIANUINTBTXJSV-UHFFFAOYSA-N 448.878 4.622 0 40 IJAB aggregator c1ccc2c(c1)OCCOCCOc1ccc(C3CCCCC3)cc1OCCOCCO2 8955176 VOXUNGBHPRQBPE-UHFFFAOYSA-N 442.552 4.997 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)cc1 9125689 FPPZDFQQOKLOSQ-UHFFFAOYSA-N 449.576 4.673 0 40 IJAB CN1CCc2c(sc3c2C(=O)N[C@H](c2cn(Cc4ccccc4)c4ccccc24)N3)C1 9186757 NREFQBVXBYJUDS-QHCPKHFHSA-N 428.561 4.593 0 40 IJAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCc4ccccc4)s3)CC2=O)cc1Cl 9199683 XMNQHQTUFLHWML-MRXNPFEDSA-N 440.956 4.592 0 40 IJAB CCc1cccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)c1 9499518 NCFFKRNNVIVLAP-UHFFFAOYSA-N 434.492 4.536 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)NCc1ccccc1Cl 9517736 AZTYZBLIZWHIMB-UHFFFAOYSA-N 444.347 4.531 0 40 IJAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O 9609282 KPAZSVATCSVKHI-QHCPKHFHSA-N 432.867 4.510 0 40 IJAB COc1cccc(Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc(OC)ccc32)c1 9610791 YNJXWDNPELUBJO-UHFFFAOYSA-N 433.891 4.951 0 40 IJAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 9672154 QUZFAHPBYQWDGR-XMMPIXPASA-N 426.520 4.552 0 40 IJAB COc1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1Cl 10314825 CKYJMQWDWSUZIB-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(C)c2sc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)nc12 10381607 RDHJJCRLJJLTNF-UHFFFAOYSA-N 448.548 4.618 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2cc(C)no2)cc1 12183068 KHRSQANCXKXEMK-UHFFFAOYSA-N 426.520 4.828 0 40 IJAB O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)o2)cc1 12429025 FHOHFKBOSVZFKJ-LBEMBMLNSA-N 448.563 4.909 0 40 IJAB Cc1ccc(-c2csc3nc(CSc4nncn4-c4ccccc4)[nH]c(=O)c23)s1 12633142 WLJZSMCQAUUEOJ-UHFFFAOYSA-N 437.575 4.895 0 40 IJAB COc1cccc([C@H](CNC(=O)CCCSc2nc3ccccc3s2)N(C)C)c1 12770846 WBEMSDOGFJZAAW-IBGZPJMESA-N 429.611 4.596 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1csnn1)c1ccccc1 12867963 DMLSTMRBILFJPZ-LJQANCHMSA-N 442.972 4.884 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CC=C(c4ccccc4)CC3)cc2)cc1 14123760 HDAFNYFZTLUXIN-UHFFFAOYSA-N 441.531 4.675 0 40 IJAB O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3cc(=O)n4ccsc4n3)cc2o1 16461566 JLIQMWRAOKBTTD-UHFFFAOYSA-N 436.876 4.762 0 40 IJAB CCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)cc5)oc4C)ccn3n2)cc1 16840096 PYDBEIPFMUAPBX-UHFFFAOYSA-N 440.503 4.746 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1 17287977 OLINDRVDMGTACF-UHFFFAOYSA-N 437.974 4.541 0 40 IJAB COc1ccc2nc(CN3CCC[C@@H]([C@@H](NC(=O)C(C)(C)C)c4ccccn4)C3)ccc2c1 19081891 GJFHNYWRROEXLQ-CJFMBICVSA-N 446.595 4.754 0 40 IJAB COc1cc(C)ccc1CN1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1ccncc1C 19134024 APVCZCYVCQMBSH-HSZRJFAPSA-N 431.584 4.957 0 40 IJAB Cc1ncc(-c2nc(NC(C)C)cc([C@H]3CCCN(C(=O)c4cccc(F)c4)C3)n2)s1 19287362 DJOPGBOIIQAEMF-KRWDZBQOSA-N 439.560 4.888 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19448691 CURQNQONOSSYAI-RBJSKKJNSA-N 445.607 4.615 0 40 IJAB COc1ccc2c(c1)c(CN1CCC(NC(C)=O)(c3ccccc3F)CC1)cn2C(C)C 19454788 MCWKEHZSDDSZNC-UHFFFAOYSA-N 437.559 4.997 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2C)c1 20482958 IHGBQMVZZLMVNS-HSZRJFAPSA-N 434.561 4.912 0 40 IJAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(Cc2cccc3ccccc23)CC1 20738746 ILWZBQMRNKDFCE-XMMPIXPASA-N 433.939 4.918 0 40 IJAB Cc1cc(OCCSc2nnc(-c3ccc4c(c3)OCCCO4)n2C)ccc1Cl 21723250 WJEIDMUUVJJCRS-UHFFFAOYSA-N 431.945 4.776 0 40 IJAB COc1cccc(CNn2c(C)n[nH]c2=S)c1OCc1ccc(Cl)cc1Cl 22112322 JSTYUQHZIRTKIJ-UHFFFAOYSA-N 425.341 4.887 0 40 IJAB COc1ccc(C(=O)CCC(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1OC 22480823 UAABZLZKYXTCBJ-UHFFFAOYSA-N 439.537 4.515 0 40 IJAB COc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C)c3C)c3ccccn23)cc1OC 22760292 UJMKLVAPJYPAIP-UHFFFAOYSA-N 443.503 4.639 0 40 IJAB O=C(COc1ccc2ccccc2c1)NC[C@@H](c1ccco1)N1CCc2ccccc2C1 22907083 PCXJKQAYTQOWHJ-VWLOTQADSA-N 426.516 4.727 0 40 IJAB Cc1nc2ccc(NC(=O)CCSc3ccccc3)cc2c(=O)n1-c1ccc(F)cc1 23143935 UPYQPHIYHNUCPN-UHFFFAOYSA-N 433.508 4.954 0 40 IJAB COc1ccc(CN2CCCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)CC2)cc1 23245116 PVFHWMSYYDBMTB-INIZCTEOSA-N 437.367 4.504 0 40 IJAB Cc1cc(C(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1CCc1ccccc1 23763179 MQTHPZFGUWZMNM-UHFFFAOYSA-N 449.639 4.645 0 40 IJAB O[C@@H](COc1c(Cl)cccc1Cl)CSc1nnc2c(Cl)cc(Cl)cn12 24100299 IREDDECBUXKKIN-VIFPVBQESA-N 439.151 4.875 0 40 IJAB COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)cc1OC 25337659 SQNRCCZRAYYJRF-JOCHJYFZSA-N 436.533 4.552 0 40 IJAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3nc(-c4ccc5c(c4)CCO5)cs3)c12 26122711 AVGJCOPEJWBZTF-UHFFFAOYSA-N 433.537 4.711 0 40 IJAB Cn1ccnc1[C@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)c1ccccc1 28942743 OXWPLMHQGFTLNX-GOSISDBHSA-N 428.970 4.681 0 40 IJAB Cc1cc(N2CCN([C@H](C(=O)O)c3c[nH]c4cc(Cl)ccc34)CC2)nc2ccccc12 31809469 XYFAUCPBIRTXPA-QHCPKHFHSA-N 434.927 4.626 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc4c5c([nH]c34)CC[C@@H](C)C5)CC2)c(F)c1 32914269 GOPHCJGZEFBDGB-MRXNPFEDSA-N 433.527 4.597 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC2)c1ccc(NC(=O)Nc2ccccc2)cc1 32932861 PBRAKFUKBUVVSH-QGZVFWFLSA-N 435.549 4.859 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1 33489038 JNHHADDWHQVJDI-UHFFFAOYSA-N 446.016 4.766 0 40 IJAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccccn1 35289521 YMFZKOOFXBWYDH-UHFFFAOYSA-N 449.511 4.598 0 40 IJAB O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NC(c1ccccc1)c1ccccc1 35312797 JIKYVYQADBJTDK-UHFFFAOYSA-N 443.507 4.643 0 40 IJAB CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCC(=Cc4cccc(F)c4)CC3)cc2)c1C 36396793 CBWMSVPCPHXFOC-UHFFFAOYSA-N 447.510 4.816 0 40 IJAB S=C(NCCc1ccccc1)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 58196744 ZVTVTAIDMYYHSC-UHFFFAOYSA-N 433.968 4.984 0 40 IJAB CCO[C@@H]1C[C@H](NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)C12CCCCC2 72311486 KBVFPSVMNKQEIV-LOSJGSFVSA-N 448.607 4.936 0 40 IJAB CC(=O)N1CCC(N2CCC[C@@H](c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)C2)CC1 72350219 BXRKVQXRNSEWKL-HXUWFJFHSA-N 445.529 4.882 0 40 IJAB Cn1nc(-c2ccccc2Cl)cc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 79491384 KHJWFBYOXFUUSJ-UHFFFAOYSA-N 430.335 4.518 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]2C1 102519483 DCHFIUKDCSASNW-IRXDYDNUSA-N 428.410 4.803 0 40 IJAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 105023705 FVJNTGADSRRIBS-JIQLLMHVSA-N 445.944 4.638 0 40 IJAB C[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(F)cc1 216274472 NBHVBBDCSGBLLM-CQSZACIVSA-N 432.904 4.771 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)N[C@H](C)CC)cc1 222547309 SHBBSBYMTFPFJO-CJFMBICVSA-N 438.612 4.912 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222808747 SATHXLNMEUOPBT-GOSISDBHSA-N 430.976 4.668 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1 223133253 PNMRIXALSKCTPV-DEOSSOPVSA-N 449.982 4.647 0 40 IJAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1Cc1ccco1 223527519 PARVLEFNDZTPRE-ZEQRLZLVSA-N 443.576 4.709 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F 224110500 YZHILLBQYRFNEG-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 224243829 PKAVSEYMIOIRMP-INIZCTEOSA-N 437.367 4.562 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 224283214 OBXLEKICDUJQQW-JOCHJYFZSA-N 428.960 4.585 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224335740 UUMJQOXJVHTHME-MRXNPFEDSA-N 440.952 4.757 0 40 IJAB COc1ccc(OC)c(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)c1 224878205 YZCWBDDIVWICLO-UHFFFAOYSA-N 431.286 4.693 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)ccc1F 224909330 FZMXOVOIRLPZOJ-ZEQRLZLVSA-N 443.551 4.951 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1 225303250 QHCKTVHPVMXLNC-RUZDIDTESA-N 436.596 4.884 0 40 IJAB CN(C(=O)C(F)(F)F)c1cc(Br)ccc1-c1cc2ccccc2oc1=O 226358232 AEJNKSDMZAOUQR-UHFFFAOYSA-N 426.188 4.748 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 408727989 UGGMXPFYRLJQNN-UHFFFAOYSA-N 448.466 4.924 0 40 IJAB CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c2ccccc21 408930497 XUNRNIQDRALXIP-CIAFOILYSA-N 433.533 4.953 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1c(C)cccc1C 409230594 ZVIAFNXIOBKNEC-UHFFFAOYSA-N 426.582 4.737 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(F)c1 409239083 BSCFMXWGLSURQZ-LPYMAVHISA-N 446.478 4.815 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2-c2ccccc2)c1 409349579 QBENDEWOWOVNGC-UHFFFAOYSA-N 444.516 4.672 0 40 IJAB Cc1nc2cc(C(=O)N3C[C@H](c4ccccc4)[C@@H]4COCC[C@H]43)ccc2n1-c1ccccc1 557563514 MNABSXVMBAJZDF-RMTZWNOUSA-N 437.543 4.979 0 40 IJAB COc1cc(/C=C/C(=O)NCCc2ccc(-c3ccsc3)s2)cc(OC)c1OC 575414092 SIAANCSWJILRPB-QPJJXVBHSA-N 429.563 4.875 0 40 IJAB O=C1NCCCc2ccccc2CN(C(=O)c2ccc(Cl)cc2)CCOc2ccccc21 643562422 SLBONLUCDCXPMC-UHFFFAOYSA-N 448.950 4.737 0 40 IJAB Cc1cc(F)ccc1C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 685944876 FSSPAMFBTFFFTH-SFHVURJKSA-N 433.479 4.916 0 40 IJAB COc1ccc(N=c2c(S(=O)(=O)c3ccc(C)cc3)c[nH]c3ccc(OC)cc23)cc1 1889186501 XHCRRJZCMLIXBH-UHFFFAOYSA-N 434.517 4.559 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc(C)cc1 898542 GUGLVALXMPIWSU-HNNXBMFYSA-N 430.961 4.958 0 40 IJAB COC(=O)c1ccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)cc1 1326280 BPVAYJLMBBIUOA-GFCCVEGCSA-N 441.578 4.642 0 40 IJAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1[C@H](C)CCC[C@H]1C 1355095 MDCYZYMRRJENHL-QZTJIDSGSA-N 439.531 4.926 0 40 IJAB COc1cc(C(=O)Nc2nn(CC(C)C)c3nc4ccc(C)cc4cc23)cc(OC)c1OC 2421935 BCNVPLQTQCALAW-UHFFFAOYSA-N 448.523 4.827 0 40 IJAB COc1ccc(CCNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1OC 3149360 HDWFZTUWDFLGCT-UHFFFAOYSA-N 435.307 4.947 0 40 IJAB CO[C@@H]1OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 4946587 CVWJHEJDZRHTCM-FPCALVHFSA-N 434.532 4.745 0 40 IJAB COc1cccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1 8844998 WYMUNMSJMRZYAM-HXUWFJFHSA-N 441.531 4.953 0 40 IJAB COc1ccc(Cc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1 9192315 KRKLLJNTTTUIAN-QHCPKHFHSA-N 436.471 4.715 0 40 IJAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 9262547 IIWWJEQUZWUFGY-KOLYXTFFSA-N 426.277 4.851 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)cc1OC 9280829 NDPCFMOMXJCDSX-NRFANRHFSA-N 448.862 4.608 0 40 IJAB Cc1cc(OCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2c(C)c(C)c(=O)oc2c1 9340591 DVQYWWHTYIKXLE-UHFFFAOYSA-N 438.911 4.591 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)c1 9377389 SLZOZRZVQUDQQM-UHFFFAOYSA-N 444.535 4.662 0 40 IJAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12 9832460 XWWHIGOTONJNQG-UHFFFAOYSA-N 443.594 4.532 0 40 IJAB CN(C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)[C@@H]1CCCc2ccccc21 9871689 SGIZMSKLPWOYFK-OAQYLSRUSA-N 447.535 4.800 0 40 IJAB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)n2ncnc2N1 9905470 ATXBCMGKVXACRP-QGZVFWFLSA-N 444.720 4.622 0 40 IJAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)COc1ccc(F)c(Cl)c1 12890626 JZLNOPPWFPQIEO-UHFFFAOYSA-N 428.895 4.790 0 40 IJAB O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc(F)c(F)c1 13102045 PKVCWPBYKANKCV-BRRVFRNMSA-N 427.285 4.815 0 40 IJAB Cc1nc(NCc2ccc(OC(F)(F)F)cc2)c2nnn(Cc3ccccc3Cl)c2n1 13561502 BXZARLANUVGBQR-UHFFFAOYSA-N 448.836 4.742 0 40 IJAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2ncccn2)[C@H]1c1ccc(F)cc1 14608084 WESAWBXJJRZBEB-NRFANRHFSA-N 433.512 4.834 0 40 IJAB C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1cccc2ccccc12 15229438 BHUJWEDTEHDEAL-HYARGMPZSA-N 428.488 4.726 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)C2CCCCC2)cc1 17099349 HGIPBXGEJORXEX-UHFFFAOYSA-N 434.989 4.919 0 40 IJAB O=C1CCC[C@]2(CN(C(=O)c3cccc(-c4ccc(F)cc4)c3)C[C@H]2c2cccc(F)c2)N1 19293277 RJQCGUORTINNGI-RPLLCQBOSA-N 446.497 4.910 0 40 IJAB CC(C)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1 20103519 WUQSUPVHZHDFBN-QHCPKHFHSA-N 439.519 4.671 0 40 IJAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCc2ccccc2C1 20239727 WWAZWZRUNGDMMP-SANMLTNESA-N 428.557 4.659 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2Cl)n2c1nc1ccccc12 20675198 VVCSIUAZMRAJHN-PMACEKPBSA-N 425.916 4.605 0 40 IJAB CCSc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 22524808 IMDZRWSAGMUXHW-UHFFFAOYSA-N 432.592 4.938 0 40 IJAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccco2)c(C)n1-c1nccs1 22617694 XYYFLRRACPZPSU-UHFFFAOYSA-N 439.566 4.636 0 40 IJAB Cc1ccc(-c2c(C)sc3nc(CN(C)C[C@@H]4COc5ccccc5O4)[nH]c(=O)c23)cc1 23955885 LXTQZGWCNFJXDI-GOSISDBHSA-N 447.560 4.540 0 40 IJAB O=c1/c(=C/c2ccc(-c3cccc(Cl)c3)o2)sc2nc(/C=C/c3ccccc3)nn12 27022467 DFNHGHRFSFEUNW-BOIKWEOWSA-N 431.904 4.783 0 40 IJAB CCOc1ccc(-c2nc(-c3cccc(NC(=O)c4ccccn4)c3)no2)cc1OCC 28221807 TVEIWVHELCENOI-UHFFFAOYSA-N 430.464 4.848 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl 31672800 OYSQTEREEUVIGM-UHFFFAOYSA-N 437.883 4.575 0 40 IJAB C[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)NC(c1ccccc1)c1ccccc1 35313275 QRBMLULRCUNBQJ-MRXNPFEDSA-N 439.544 4.893 0 40 IJAB COc1ccc2nc(N3CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)sc2c1 36709377 FGQMLHUVSGPBKX-UHFFFAOYSA-N 436.459 4.678 0 40 IJAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 44949780 PPJYRRYAUAESSB-OAQYLSRUSA-N 434.989 4.786 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)[C@H](OCC(F)(F)F)c2ccccc2)cc1OCC 48302035 SWBQVBUWASXKHG-FOIQADDNSA-N 425.447 4.981 0 40 IJAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488785 ROJRNCPIDGXUJH-MRXNPFEDSA-N 445.585 4.778 0 40 IJAB C[C@H](CNC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1nc2ccccc2s1 58008051 MCZVKDMEUVYUNH-OAHLLOKOSA-N 449.605 4.766 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1)[C@@H]1CCCO1 72330575 KMZXNDXAHDIQCF-HSQYWUDLSA-N 448.394 4.637 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCCC[C@@H]1c1nc2ccccc2o1 79111221 IXHGEIZFJPZCPW-HXUWFJFHSA-N 428.492 4.567 0 40 IJAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1 106735836 WGRXWWQXDGPXGK-NVMNQCDNSA-N 449.887 4.658 0 40 IJAB COc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O 106757775 WPFQBNWFOCRMAD-ATVHPVEESA-N 434.311 4.573 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220735475 ZJCXZFMCSPLLMA-QGZVFWFLSA-N 448.894 4.851 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1 222732074 FNNNTHVXGTWKLH-GFCCVEGCSA-N 445.799 4.902 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 222949238 KPNSIRQMWIWEOD-SFHVURJKSA-N 433.017 4.907 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223707480 OFPYBEZKLPLDJN-QFIPXVFZSA-N 445.003 4.792 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl 223769816 YSIBJSVZYRSYAR-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB COc1ccc(CN(C(=O)CCSc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224047918 DXGKORVGKQRTBL-IBGZPJMESA-N 440.609 4.654 0 40 IJAB CN(c1ccc(Cl)c(C(=O)NCc2cccc(Cl)c2)c1)S(=O)(=O)c1ccccc1 224506724 LFRAHNAYDDZMIB-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224559637 ZCRZGCHPLPXFSQ-NRFANRHFSA-N 446.475 4.562 0 40 IJAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1COCC(C)C 224743285 ZQCTUKWMNJTTDO-DHZHZOJOSA-N 436.596 4.729 0 40 IJAB Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225529625 OGZBEHHTCMJOCW-LJQANCHMSA-N 430.976 4.586 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3Cl)C2)c1 260825568 HTXQUIIBAVUFOJ-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB Cc1cccc(OCc2nn(CC(=O)Nc3ccc(Br)c(C)c3)c(=S)o2)c1 409159596 RHOKWXNMUUGEMP-UHFFFAOYSA-N 448.342 4.803 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)C2CCCCC2)c(C)c1 409367267 PAWLGWVQDCHLGU-UHFFFAOYSA-N 446.657 4.942 0 40 IJAB O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(Oc2cnccn2)c1 507258490 LPPBZDULGQOKRP-UHFFFAOYSA-N 438.896 4.506 0 40 IJAB COc1ccc2c(c1)OC[C@@H]2CC(=O)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 530564029 GGBWDXGRWOKLNJ-HTAPYJJXSA-N 435.499 4.844 0 40 IJAB Cc1nn(C)c(C)c1NC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 642473872 PXVYZLAXIBEYTH-UHFFFAOYSA-N 440.344 4.563 0 40 IJAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)cc1 643564326 CHPWFGQMTRUQQF-JOCHJYFZSA-N 448.607 4.870 0 40 IJAB CC(C)n1c(CN2CCO[C@@H](c3cccc(Nc4nccs4)n3)C2)nc2ccccc21 2037834395 AXDLKAOCCVCJEE-HXUWFJFHSA-N 434.569 4.786 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3cccc(Cl)c3)cc2c1 1327121 HKEHRZBFCLGHSO-OAQYLSRUSA-N 439.943 4.957 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)cc2)cc1 2704591 BUIJHMWAWLDVTF-HSZRJFAPSA-N 427.456 4.561 0 40 IJAB CC(C)CC(=O)N[C@@H](Nc1cccc(I)c1)C(Cl)(Cl)Cl 3168258 RKTYTSCVIOAHCK-GFCCVEGCSA-N 449.547 4.562 0 40 IJAB Nc1nc(S[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n[nH]1 3220907 NJZXVJNBRMDFTJ-ZDUSSCGKSA-N 427.839 4.531 0 40 IJAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 5603979 SPRJXILXKHDYHY-UHFFFAOYSA-N 427.544 4.843 0 40 IJAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1 6250865 ZSUHWPCPDKNNLQ-OAHLLOKOSA-N 448.466 4.997 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)c2cc(C)n(C)c2C)cc1 8706451 SNXMRWRLIDYZFT-GOSISDBHSA-N 428.536 4.674 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)cc1Cl 8810841 JHLXXJBIEHPFBB-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1)C(=O)/C=C/C(=O)O 8861908 FWWZLXAKQBCAKC-WUKNDPDISA-N 437.499 4.806 0 40 IJAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 8900665 GWLLTQRQJBRMSP-UHFFFAOYSA-N 426.542 4.653 0 40 IJAB CCn1cc(C(=O)N(C2=N[C@@H](C)CS2)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21 9125788 JSZCTAXJGAHDBM-AWEZNQCLSA-N 440.956 4.516 0 40 IJAB CSc1nc(N2CCOCC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 9209508 WPJOAYSIDHNLHH-UHFFFAOYSA-N 434.590 4.954 0 40 IJAB O=c1c2ccccc2c(-c2nnc(SCCc3ccccc3)o2)nn1Cc1ccccc1 9222126 BEBXPJAOTUCGAA-UHFFFAOYSA-N 440.528 4.830 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238236 LJEAZOHRZGQROK-PMACEKPBSA-N 447.951 4.996 0 40 IJAB Cc1csc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C(C)C)n1 9303884 BJDSILRTVMDUQJ-UHFFFAOYSA-N 431.587 4.551 0 40 IJAB Cn1c(SCC(=O)NC2CCCCCCC2)nnc1-c1cccc(Br)c1 9465679 HXHUAVJDKBNXLQ-UHFFFAOYSA-N 437.407 4.566 0 40 IJAB COc1cc(C(=O)Nc2nc(-c3cc4cccc(OC)c4o3)cs2)cc(OC)c1OC 9663794 NQELPVMORDCJOE-UHFFFAOYSA-N 440.477 4.843 0 40 IJAB CSc1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10360234 DEKXZFNQUPEJFO-UHFFFAOYSA-N 426.991 4.555 0 40 IJAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 12539685 RUJLDKJSLTXSFM-SFHVURJKSA-N 438.572 4.820 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CNc2cccc(C(C)=O)c2)cc1 12558177 MJDSSBXLIYBLKT-VWLOTQADSA-N 427.504 4.688 0 40 IJAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1 12559971 CQNCWJDRVVDQLR-UHFFFAOYSA-N 446.532 4.863 0 40 IJAB O=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1cccs1 12580852 JEEDPBMCVQNFFJ-UHFFFAOYSA-N 448.544 4.735 0 40 IJAB CCc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)CC)c2ccc(C)o2)cc1 12869538 CKYQZPHCPVFYPJ-HXUWFJFHSA-N 440.569 4.695 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1 13844255 FKIJOTXGQAYJTL-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1cccc(Br)c1 14738952 LKSHEBOLMDGGJO-UHFFFAOYSA-N 425.282 4.719 0 40 IJAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 15815943 YHSVBFVZUFIENI-UHFFFAOYSA-N 425.350 4.688 0 40 IJAB CCN(CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1ccc(C)cc1 16162914 JFQUENTYEXBBAY-UHFFFAOYSA-N 449.576 4.772 0 40 IJAB Cc1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)nn1-c1ccc(Cl)cc1 16370520 NCBJMHBZXBPGTA-CQSZACIVSA-N 440.931 4.711 0 40 IJAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1 16575924 NVQSRXMEMJDVGI-UHFFFAOYSA-N 441.336 4.707 0 40 IJAB CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC(C)(C)C)C1 19448785 DKQNVLSWSYHYTK-MHZLTWQESA-N 435.612 4.861 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(c2noc3nc(C)cc(C(F)(F)F)c23)CC1 19569013 DVQMRVRLKMVDSL-UHFFFAOYSA-N 447.457 4.897 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(F)cccc3F)c(Cl)c2)cc1 20452617 UVKGXFDUGBCZOZ-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)c1 21580147 MOCUSUDVTZULQG-UHFFFAOYSA-N 446.532 4.764 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cccc3ccc(C)nc23)cc1Br 21595678 PTWPJMCHJKJFSE-UHFFFAOYSA-N 444.354 4.831 0 40 IJAB CSc1ncccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12 24480043 UTADZKTYXOUZIG-NRFANRHFSA-N 430.577 4.913 0 40 IJAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 26844249 GXWBYJWIFHDDCR-UHFFFAOYSA-N 443.396 4.636 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(F)cc4F)cc3)n2)cc1 32578640 FTFGUYMNVZWZMY-UHFFFAOYSA-N 437.402 4.708 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N3N=C(c4ccco4)C[C@H]3c3cccs3)ccc12 32671852 UGXIYWVCVHYXID-SFHVURJKSA-N 434.473 4.513 0 40 IJAB CC(C)n1ncc2c(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc(-c3cccs3)nc21 32863671 ILSMYJDOZFIHPM-UHFFFAOYSA-N 434.521 4.742 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3ccc(C)cc3n2)cc1 33025966 OAPHMXUHZCUDLP-UHFFFAOYSA-N 445.544 4.621 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@@H]3C(=O)Nc2ccc(F)c(Cl)c2)cc1OC 35684812 NFNXMKMRXSJBAY-MRXNPFEDSA-N 444.850 4.531 0 40 IJAB CCn1nc(C)c2c(C(=O)NCCOc3ccccc3OC)cc(-c3ccc(C)cc3)nc21 36615904 KJWHHNSLWIBMPK-UHFFFAOYSA-N 444.535 4.552 0 40 IJAB CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3ccccc3C)cc2c1C 36621026 JZDFAQKXDXBPRH-FQEVSTJZSA-N 427.522 4.752 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccccc3)cc2Cl)cc1 44847152 FEGLWTULBZDSDS-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB CCOc1cc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc(Br)c1O 57815336 DMKNJDQRDUASAL-NTUHNPAUSA-N 447.354 4.886 0 40 IJAB CC(C)Cn1c(Cc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1nccs1 72191648 DQBYAQPYODZPPN-ZDUSSCGKSA-N 436.006 4.754 0 40 IJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 89858352 GVXCRWBFTJNZAN-QFIPXVFZSA-N 440.952 4.948 0 40 IJAB Cc1ccc(C(=O)Oc2cccc([C@@H]3CN(C(=O)c4ccc(C)s4)CCO3)c2)s1 95460625 JSWVCKLHMUTCCC-SFHVURJKSA-N 427.547 4.859 0 40 IJAB COc1ccc(CCC(=O)Nc2ccc(N3CCC(OC)CC3)cc2)cc1Br 96104475 KHWLZQKDCXEAIH-UHFFFAOYSA-N 447.373 4.644 0 40 IJAB CCOc1cc(C(=O)Nc2cc3c4c(c2)[C@@H](C)C(=O)N4CCC3)cc(OCC)c1OCC 101078555 OYWPJXRTJQWUHJ-OAHLLOKOSA-N 438.524 4.531 0 40 IJAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)ccc1Br 103718805 GGESIXXYFZMCHU-GFCCVEGCSA-N 441.247 4.768 0 40 IJAB CCCOc1ccc2[nH]c(C(=O)N[C@@H](CC(=O)OC)c3ccc(SC)cc3)cc2c1 199417139 MVBJTDWIGDFYFF-FQEVSTJZSA-N 426.538 4.713 0 40 IJAB Cc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)o1 205915489 JYQYOICSGBEQIA-WOJGMQOQSA-N 430.913 4.567 0 40 IJAB O=C(c1ccc(-c2ccsc2)cc1)N1CCC[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 211105538 XNPGRWCQDYERNJ-OAQYLSRUSA-N 429.538 4.633 0 40 IJAB Cc1cccc(CSCCNC(=O)COc2ccc(Cl)cc2Br)c1 218853414 GBUAQAMEINGTIS-UHFFFAOYSA-N 428.779 4.839 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 222500606 QARSCPNOWBEECG-CVDCTZTESA-N 442.625 4.818 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccco1 223132729 HFIBWYZKPRNJJQ-HSZRJFAPSA-N 438.955 4.845 0 40 IJAB Cc1cc2c(cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1)oc(=O)n2C 223338774 QIAKBTHZIIBEKL-UHFFFAOYSA-N 444.896 4.686 0 40 IJAB CSc1ccc(CN(C)C(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 224100249 ZFTPKPZJYKNHAU-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 224570194 ARAXUHFRUISNOU-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc2nc(C)cc(NCCNC(=S)Nc3ccc(Oc4ccccc4)nn3)c2c1 225221631 NSXPXGHRFWLPNB-UHFFFAOYSA-N 444.564 4.832 0 40 IJAB COc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 225667361 FGDARALSTGCTIL-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4ccccc4F)C3)cc2N1 248193681 NJACFMAUYXMWJH-KKXDTOCCSA-N 438.469 4.986 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)c2cccnc2)CC1 257268553 MMFCIFTZNHCEMI-UHFFFAOYSA-N 441.575 4.658 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@H](c4cc(Nc5ncc(C)s5)cc(C)n4)C3)nc2c1 257313641 UTLUCGSYPRWLPS-SFHVURJKSA-N 446.580 4.874 0 40 IJAB CCN1C(=O)S[C@H](Cc2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409162685 YKHKLIUECZVUKB-QGZVFWFLSA-N 438.318 4.794 0 40 IJAB O=C(NCc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409411356 GXFNQBGPBBMGDM-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CC1(C)[C@H]2CN(C(=O)c3nc(-c4ccccc4)n(-c4cccc(C(F)(F)F)c4)n3)C[C@@H]21 607858011 KUZIGEOAIXKOPD-ROUUACIJSA-N 426.442 4.681 0 40 IJAB Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(C(F)(F)F)C3)c12 1634557567 ARDVMCWXILIINT-UHFFFAOYSA-N 429.320 4.851 0 40 IJAB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 676555 FGVOKBGAZKFSGQ-UHFFFAOYSA-N 436.368 4.948 0 40 IJAB O=C(c1ccccc1Cl)N(CCCN1CCOCC1)c1nc(-c2ccccc2)cs1 882185 FSQJYHUUXORLDF-UHFFFAOYSA-N 441.984 4.833 0 40 IJAB Cc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1Cl 1321063 PTQORLAYHXLECK-ZDUSSCGKSA-N 444.988 4.605 0 40 IJAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 2632977 HFLGLHYMUIIPKG-UHFFFAOYSA-N 440.283 4.634 0 40 IJAB Cc1cccc(-c2cc(C(=O)Nc3nc(C)c(C(=O)N(C)C)s3)c3ccccc3n2)c1 2747266 GNSQSYKACUQNOJ-UHFFFAOYSA-N 430.533 4.929 0 40 IJAB O=C(CSc1nnc2[nH]c3ccccc3n12)Nc1ccc(Cl)cc1C(F)(F)F 3321676 YHKZTMYXMFNEMM-UHFFFAOYSA-N 425.823 4.614 0 40 IJAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ncc(Cl)cc1Cl 3370918 ZOLHZISNAAHCKB-UHFFFAOYSA-N 442.258 4.992 0 40 IJAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1cccnc1 3495835 UJTOTJXUJFUXHR-YJBOKZPZSA-N 436.537 4.795 0 40 IJAB COc1cccc(OC)c1OCC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 5294635 KSYLYZWKYCHKRP-UHFFFAOYSA-N 425.525 4.673 0 40 IJAB Cc1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1C 6083117 IFOVNTDNKJQRCZ-JOCHJYFZSA-N 428.598 4.719 0 40 IJAB CCN(CC)CCCNC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 6193170 RJVGSJSERLPWCF-UHFFFAOYSA-N 442.673 4.578 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2cccc(O)c2)cc1 8595450 BDQKQMBEJPKGEG-JOCHJYFZSA-N 445.500 4.770 0 40 IJAB CC(C)N(C(=O)Cn1c([C@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21)c1ccccc1 8754675 VKVISSSFUDHURG-IBGZPJMESA-N 432.568 4.592 0 40 IJAB COc1ccc(-c2nnc(NC(=O)/C=C/c3ccccc3OC(=O)c3ccccc3)o2)cc1 9062287 VXBCNNSERWXIOB-DTQAZKPQSA-N 441.443 4.616 0 40 IJAB O=C(O)c1cc(NCc2ccccc2OCc2ccc(F)cc2)ccc1N1CCOCC1 9088765 XIMWACZFLWGQCQ-UHFFFAOYSA-N 436.483 4.552 0 40 IJAB O=C(Nc1ccccc1Br)C1CCC(Cn2cnc3ccccc3c2=O)CC1 9187541 CRKPAXAHVOJEQD-UHFFFAOYSA-N 440.341 4.604 0 40 IJAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(OCc4ccccc4)c3)sc2c1 9223849 JUFSFMNNIMVXHJ-UHFFFAOYSA-N 438.530 4.531 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cccc3ncccc23)[C@H]1c1ccc(OC)cc1 9223962 HGCNBXRSIAUMIV-SQJMNOBHSA-N 431.536 4.962 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239578 DANFXJWKBGTTAZ-MOPGFXCFSA-N 427.961 4.590 0 40 IJAB CCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1S[C@@H](C)CC 9390849 LOUOSLOUUOSFCV-KRWDZBQOSA-N 438.597 4.967 0 40 IJAB C[C@@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(-n2ccnc2)cc1 9467303 NCNWXFPRGIJCJZ-NLFFAJNJSA-N 438.531 4.611 0 40 IJAB Cc1occc1-c1nnc(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)o1 9575985 NVNQLCLKKFAWMP-INIZCTEOSA-N 431.901 4.605 0 40 IJAB CC(C)Cn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1F 9666425 NTSBMLCBSFGVCM-UHFFFAOYSA-N 442.604 4.917 0 40 IJAB CN(C)C(=O)[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1ccccc1 9671136 PUKKXOGOTKTHSR-QHCPKHFHSA-N 446.551 4.919 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(Br)c1 9903437 IIXGNRHFPMTYHS-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCCc2cccs2)c1 9957300 BMOLEBSINARWHB-UHFFFAOYSA-N 430.551 4.519 0 40 IJAB COc1ccc([C@@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c2nccn2C)cc1 10750130 TUJWDBWKNUCRSA-HSZRJFAPSA-N 439.581 4.544 0 40 IJAB CCCCCCOc1ccc(C(=O)NC(=S)NCc2ccco2)cc1Br 12137507 KQQBFNKBWLEWMV-UHFFFAOYSA-N 439.375 4.806 0 40 IJAB CCCOc1c(Br)cc(C(=O)N(C)Cc2ccc(OC)c(F)c2)cc1OC 12974391 YNLPIXUCHGFCOM-UHFFFAOYSA-N 440.309 4.666 0 40 IJAB CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1[C@H](C)Oc1ccccc1 13567168 JUQIQSHXEBXEOA-RNXZQOMOSA-N 440.613 4.615 0 40 IJAB Cc1c(CC(=O)NC[C@@H](O)c2ccccc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 13573940 SBPANKZPBJJZBM-JOCHJYFZSA-N 447.531 4.846 0 40 IJAB O=C(Nc1ccc(F)cc1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583852 WTUWSXGXTGXMDK-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB COc1ccc(C(=O)c2oc3ccc(NC(=O)CCc4cc(OC)no4)cc3c2C)cc1 13727702 WEUYXGQGFHBGLN-UHFFFAOYSA-N 434.448 4.549 0 40 IJAB biogenic CCCCc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1 13804424 FYVZQPCVUPVEHX-UHFFFAOYSA-N 431.565 4.948 0 40 IJAB O=C(/C(=C\c1ccc(OCc2ccccc2)cc1)n1ccccc1=O)N1CCCCCC1 13897316 GMTCBOQFLOREMT-LKUDQCMESA-N 428.532 4.828 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 14189929 KCJYUJQSKIRASA-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 14931967 KIDYMSOCJZXFSX-UHFFFAOYSA-N 441.409 4.864 0 40 IJAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccnn1Cc1cccc(Cl)c1Cl 15240024 LHVLNIZSXCBFGB-UHFFFAOYSA-N 448.335 4.921 0 40 IJAB COc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2C[C@@H](C)C[C@@H](C)C2)c1 16689800 XWRVZWIVFZCVJE-ZRGWGRIASA-N 438.553 4.832 0 40 IJAB O=C(c1ccccc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CCc3ccccc3)CC[C@H]21 19371340 MLQZMZSVMATGHH-ZONZVBGPSA-N 428.551 4.999 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN4CCc4ccccc4)nc32)cc1 19743114 ANVZSKGVKLTSJK-VWLOTQADSA-N 440.591 4.952 0 40 IJAB C[C@H](NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1Cl 22917436 SZNQUFFPUUWHPC-NRFANRHFSA-N 448.010 4.924 0 40 IJAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1sc2cc(F)ccc2c1Cl 25185950 LCJVTHQWOCCNTE-UHFFFAOYSA-N 448.903 4.569 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)n1-c1ccccc1 27360487 AZMSWUIGVDMMJY-HXUWFJFHSA-N 446.532 4.568 0 40 IJAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 27663800 JKHNCNFFPKDCCB-HSZRJFAPSA-N 425.440 4.576 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCCN3CCOC3=O)n2Cc2ccccc2)cc1 29257316 VCZZSBKNPICRNL-UHFFFAOYSA-N 436.581 4.835 0 40 IJAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(COc2cccc(F)c2)c1 31398678 SQGBAHDHQCIBTK-HNNXBMFYSA-N 426.875 4.815 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc4ccc(Cl)cc4s3)nn1C)C2 31812952 SICGYBADHLGJHH-UHFFFAOYSA-N 440.912 4.524 0 40 IJAB Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(C(C)C)cc3)n2)c1 32624386 MFPZGJBCHUTGKK-UHFFFAOYSA-N 444.940 4.755 0 40 IJAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)cc2)cc1 32910681 FBEBNCIELRDDDU-AREMUKBSSA-N 449.551 4.826 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 57473435 SRLWPDLJLHXLMR-UHFFFAOYSA-N 435.574 4.740 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 57488778 CFAIOYQZDUULLI-UHFFFAOYSA-N 433.574 4.635 0 40 IJAB COc1ccccc1CN1CCC[C@](Cc2cc(-c3ccc(C)cc3)no2)(C(=O)N(C)C)C1 57775186 XYPSIBIADZQHQS-HHHXNRCGSA-N 447.579 4.572 0 40 IJAB CN1c2cc(Cl)ccc2-c2nc(SCc3ccc(F)c(F)c3)ncc2S1(=O)=O 67260232 NTEFGSKYNROYFM-UHFFFAOYSA-N 439.896 4.506 0 40 IJAB COc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1OC 67289877 ZWXMMULBADBNKJ-UHFFFAOYSA-N 448.548 4.761 0 40 IJAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@@H]2CCO[C@H](C(C)(C)C)C2)c1 95449939 LSEHVSPTTKTPLA-QPPBQGQZSA-N 447.579 4.931 0 40 IJAB CCCn1ccc2ccc(NC(=O)N(C)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)cc21 95942669 HOFOLILEPXEWKA-LJQANCHMSA-N 431.945 4.697 0 40 IJAB O=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1Cl 96180996 AEJACVDXCKEFBG-UHFFFAOYSA-N 447.299 4.774 0 40 IJAB CC(=O)N(c1nc(/C=C2/N=C(c3ccc(F)cc3F)OC2=O)cs1)c1ccccc1F 96935670 XEMGMWNVORNKFX-RQZCQDPDSA-N 443.406 4.590 0 40 IJAB CCOCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(C(=O)OC)ccc21 100873301 YZMXIXSKJDXXNO-BZZOAKBMSA-N 440.565 4.565 0 40 IJAB C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)NCc1ccccc1 103014132 NKVOCSCXBJQULQ-LPPUWEFUSA-N 445.902 4.548 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 220673672 AWBVAJHOJYONLF-JOCHJYFZSA-N 432.586 4.611 0 40 IJAB CCCC(=O)N(Cc1cccc(OC)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 222554749 AFRMWNZWGCSZBJ-RUZDIDTESA-N 436.596 4.884 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 222923201 SSYPUNNFVIRAPQ-INIZCTEOSA-N 437.367 4.542 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 223229197 NYTMLCXOYFGDKE-LJQANCHMSA-N 436.577 4.874 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1C 223473749 TYURQFSMFBLALD-GOSISDBHSA-N 437.005 4.689 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223711211 SJLUQVRQXLPBTP-RLWLMLJZSA-N 446.566 4.923 0 40 IJAB O=C(Nc1ccccc1Br)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223916652 ZKDLNGDYWIHWEL-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(CC)cc1 224024529 JAUGLJWORVUYDV-RUZDIDTESA-N 438.612 4.914 0 40 IJAB COc1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 224050370 QZZHYHHEHYJQTC-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl 224096358 SFKNHXVRYGCMCL-HXUWFJFHSA-N 436.980 4.656 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(C)c1 224307636 XBTIQPQIBGLSTP-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1 225010030 KCNGHUHYLUAZFI-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB Cc1ccc(C(=O)NCCCc2ccc(OC(C)C)cc2)c(I)c1 225028281 KEHWIZGKLDVSHB-UHFFFAOYSA-N 437.321 4.749 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccs1 225541282 LJFIMADBOIAEQN-YADHBBJMSA-N 436.606 4.707 0 40 IJAB O=C(Cc1cccc(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225615562 UWXBCJHVRPCNDO-UHFFFAOYSA-N 449.392 4.925 0 40 IJAB CC(C)c1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)C[C@H](C)n3ccnc3)CC2)n1 257223148 DWCQBJDHGNZCQT-ACRUOGEOSA-N 446.599 4.900 0 40 IJAB CN(CC(=O)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccc(F)cc1 257293450 QPLUAXMFAJIMDP-QFIPXVFZSA-N 441.934 4.853 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)c1 408549068 WKLBDAXTSHGXAH-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB CCCCc1nnc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)n1CC 408560994 TXODGCXRBMPBNH-UHFFFAOYSA-N 445.614 4.812 0 40 IJAB CCc1nc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)O)n[nH]1 408630567 BWOPJEAPASFWJG-WQRHYEAKSA-N 445.928 4.826 0 40 IJAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c1 408665767 XDQDJPKLOKQVEM-UHFFFAOYSA-N 430.504 4.930 0 40 IJAB O=C(Cc1ccccc1)N1CCC(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 409016998 CUIOWVMPKQWWMO-UHFFFAOYSA-N 426.560 4.697 0 40 IJAB CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@](O)(C(F)(F)F)[C@H]2C1 409108110 VAOQHOYGFPSXTR-UVBSCNOISA-N 447.295 4.974 0 40 IJAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(Cl)cc1Cl 409181369 BMWPFXNTGVTPNY-UHFFFAOYSA-N 430.671 4.654 0 40 IJAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OC(C)C)c(Br)c3)C2=O)cc1 409248188 GQJUJTSXGGVOGL-WOJGMQOQSA-N 429.314 4.638 0 40 IJAB Cc1cc(Nc2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)n(C)n1 643574222 JRRNRJJTQXSHIH-UHFFFAOYSA-N 432.572 4.568 0 40 IJAB CC1(C)OC2=C(O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2O 1560406726 ONONSFSREPYBET-RCZVLFRGSA-N 430.500 4.707 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1 703962 YDYBJFLAHDLDJJ-UHFFFAOYSA-N 439.928 4.674 0 40 IJAB O=C(CCC(=O)Nc1ccccc1Br)Nc1ccccc1Br 710855 LBTYXFSDVGZBMU-UHFFFAOYSA-N 426.108 4.569 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3)cc2c1 914133 QUIFQMPRZPGQNU-UHFFFAOYSA-N 438.574 4.543 0 40 IJAB CC(C)CNC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 999606 AKMGOLQNAPHUMG-HUUCEWRRSA-N 445.283 4.692 0 40 IJAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)NC2CCCCC2)cc1 1327423 RNJMVDHQNMXHIZ-UHFFFAOYSA-N 449.551 4.590 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1C 2216404 OKBLAMASGFAMHZ-UHFFFAOYSA-N 438.578 4.919 0 40 IJAB C[C@H](Oc1ccccc1)C(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@@H]1c1ccc(F)cc1 2724497 QBDQRZGAMKCHEZ-WNSKOXEYSA-N 438.886 4.817 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 2759662 NARGBWAZRRVHDO-SJORKVTESA-N 429.538 4.956 0 40 IJAB CCc1cc2c(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)ncnc2s1 3357447 USODKCGTQNORPM-SNVBAGLBSA-N 428.608 4.969 0 40 IJAB C[C@@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)c1 4019100 QWMOGBCJEZXUKA-LLSQANQASA-N 448.420 4.988 0 40 IJAB COc1ccccc1CCNC(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)nc1C 8771839 KAQZGRLCTZNBMR-UHFFFAOYSA-N 444.944 4.730 0 40 IJAB COc1ccc(NC(=O)Cc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)cc1OC 8791513 QJZUNFUNBPYSHR-UHFFFAOYSA-N 435.476 4.971 0 40 IJAB biogenic COC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 8826276 CHCQAXJAEMCNQB-UHFFFAOYSA-N 427.835 4.872 0 40 IJAB CN(C)CCCN(C(=O)c1ccc(F)cc1)c1nc2ccc(Br)cc2s1 9151890 PONCQDBCAPJXMN-UHFFFAOYSA-N 436.350 4.796 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1C 9168175 AJARVQJOPABJIS-UHFFFAOYSA-N 430.570 4.512 0 40 IJAB CCC(=O)N1CCN(c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 9426105 CXGXEIHGLXPLKR-UHFFFAOYSA-N 427.548 4.516 0 40 IJAB Cc1ccc(CN(C(=O)Cc2coc3ccc(C(C)C)cc23)[C@@H]2CCS(=O)(=O)C2)cc1 9430907 JZHGUKIPCMIARY-JOCHJYFZSA-N 439.577 4.623 0 40 IJAB C[C@@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9454045 VUQQRLOPMVYMMA-LJQANCHMSA-N 430.504 4.798 0 40 IJAB Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1 9516188 OSKWLGBOAMPAHZ-NRFANRHFSA-N 447.560 4.679 0 40 IJAB Cc1cccc(CC(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCCO4)oc3ccccc23)c1 9518533 WCXILKUNWWWVSC-UHFFFAOYSA-N 442.471 4.946 0 40 IJAB O=C(/C=C/c1nc2ccccc2s1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9584033 ZQAQNYCGIJFYIW-BQYQJAHWSA-N 433.455 4.804 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1 10035056 VDRWSQRHDVUFIM-UHFFFAOYSA-N 439.737 4.508 0 40 IJAB CN(C)CCCN(C(=O)c1ccc2ccccc2c1)c1nc2cc3c(cc2s1)OCO3 10068155 JEXHFRROVBBQCA-UHFFFAOYSA-N 433.533 4.777 0 40 IJAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1=O 10461843 NBZMALNDCZAVET-OAHLLOKOSA-N 448.350 4.833 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1 10475559 QBSRADCBFZUUJO-UHFFFAOYSA-N 431.901 4.686 0 40 IJAB CC(C)c1ccccc1-n1c(SC[C@@H](O)COc2ccccc2)nnc1-c1cccnc1 12544151 XUCJUJJNBYAZJW-FQEVSTJZSA-N 446.576 4.985 0 40 IJAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccc(-c2nc3ccccc3o2)c1 12650203 UNOYMXDDDYVIFP-UHFFFAOYSA-N 433.851 4.512 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(Cl)c1 12870924 UHYCXZMKFDXJNR-KRWDZBQOSA-N 449.001 4.946 0 40 IJAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N3CCC[C@@H](C)C3)ccc2c1=O 13569325 FLLKIIMJUUBJMS-QGZVFWFLSA-N 437.492 4.621 0 40 IJAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 13842145 ZNUOKZCDFBRJAW-UHFFFAOYSA-N 432.549 4.841 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C 13870592 QFRIZEHJACCTCK-CQSZACIVSA-N 430.961 4.902 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C2CC2)nc2ccccc12 14074917 DAYHTPGXEMNEIT-UHFFFAOYSA-N 449.576 4.848 0 40 IJAB COc1ccc(CN(Cc2cc(=O)n3cc(C)ccc3n2)[C@@H](C)Cc2cccs2)cc1 14713125 KBXUFYLWADULKN-IBGZPJMESA-N 433.577 4.706 0 40 IJAB COc1cc(OC)c(OC)cc1CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 15139710 DPTHADQJOPLYBW-UHFFFAOYSA-N 449.532 4.557 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCCC[C@@H]1c1nc(C)ncc1-c1ccncc1C 19134292 GACRDSDPTSXSMN-JOCHJYFZSA-N 446.551 4.605 0 40 IJAB O=C(NCc1ccccn1)c1cc(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)no1 19401932 WQDKNCZJUKBILR-UHFFFAOYSA-N 445.350 4.686 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccccc1)c1ccccc1 19418669 AMXKQYBWEGZFDC-UHFFFAOYSA-N 445.504 4.648 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(=O)NC(C)C)CCN(C(=O)C(C)(C)C)C2)cc1 19448969 PDSUHTCSOOURMZ-HHHXNRCGSA-N 436.596 4.694 0 40 IJAB CN(C)c1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)CCCc2ccc(F)cc2)n1 19585212 OGVVURDLPWZGIG-HSZRJFAPSA-N 447.558 4.820 0 40 IJAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)c2nccc3ccccc23)N1Cc1ccccc1F 19713208 PWGSMMAYYCAUAT-PKTZIBPZSA-N 431.511 4.560 0 40 IJAB CCOC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)cc1Cl 20456998 OZRJKBDWKBSIDR-UHFFFAOYSA-N 440.721 4.914 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)c1 20487065 DEHHACCBVXKILP-RUZDIDTESA-N 448.588 4.769 0 40 IJAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(SC)cc2)n2c1nc1ccccc12 20638345 HFTXQAXZYZDQIE-SFTDATJTSA-N 437.565 4.674 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccccn3)nn1-c1ccccc1Cl)C2 20745181 MDQMWAJGJVRCIG-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c(OC)c1 21595662 AIBQCXMSNDGWMO-UHFFFAOYSA-N 446.459 4.963 0 40 IJAB O=C1C[C@@H](C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)c2ccccc2N1 21896702 LSEAFIHCAGRELR-MECCDNJOSA-N 440.499 4.630 0 40 IJAB O=C(c1c[nH]c2ccc(Br)cc12)[C@@H]1CCCN1C(=O)OCc1ccccc1 22051163 CWHKVBJSRGJFFN-IBGZPJMESA-N 427.298 4.914 0 40 IJAB CN(C)[C@@H](CNC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)c1ccco1 23174854 CEGHYZGRNAHEGM-QFIPXVFZSA-N 448.954 4.878 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N[C@@H](C)c1ccc(F)cc1 23489376 GDHIICSJUKXLCS-HNNXBMFYSA-N 430.476 4.565 0 40 IJAB Cc1nc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)sc1-c1ccccn1 23499865 CIVBPAQYMBQIJZ-GOSISDBHSA-N 448.573 4.555 0 40 IJAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2c(C)cccc2C(C)C)CC1 24611313 YRDPTAJLMABPNV-UHFFFAOYSA-N 428.598 4.607 0 40 IJAB Cc1nn(-c2ccc(C(=O)N3CCC[C@H]3c3ccncc3)cc2)c(C)c1Br 32320790 LYKLIPJVEMTSGY-IBGZPJMESA-N 425.330 4.624 0 40 IJAB Cc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)cc1 35372541 WIWPJIKDCVFDRK-UHFFFAOYSA-N 441.000 4.643 0 40 IJAB Cc1ccc(-n2nc(C)c(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)n2)c(C)c1 40146337 BPPMNJJFHWRVLL-UHFFFAOYSA-N 449.898 4.944 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)NCC1CCN(C(=O)Oc2ccccc2)CC1 49523049 NUTQKHUGFXWXOC-UHFFFAOYSA-N 428.532 4.923 0 40 IJAB CC[S@@](=O)c1ccccc1C(=O)O[C@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1 58669737 ZQZMPFXANHNBMG-SSUCQYSQSA-N 438.427 4.801 0 40 IJAB CCCCN(C)c1ccc(C(F)(F)F)cc1C(=O)NCC(=O)Nc1c(C)cccc1C 72283611 YHRGOCSBAOJMGX-UHFFFAOYSA-N 435.490 4.927 0 40 IJAB O=C(c1ccncc1)N1Cc2ccccc2O[C@]2(CCCN(Cc3ccccc3)CC2)C1 72394482 XGHTZCNFVWQLSW-MHZLTWQESA-N 427.548 4.541 0 40 IJAB CCC(=O)N1CCC[C@@H](C(=O)N(Cc2cccc(OC)c2)C23CC4CC(CC(C4)C2)C3)C1 79020098 CIOIGWJNIAFCQV-SQGNYKRJSA-N 438.612 4.641 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)cc1C 108206024 RCIOHLVKEYIXAX-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)cc1C 219109660 AJHNGJFYCPVDOE-LEWJYISDSA-N 437.005 4.769 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222664906 UZCOHYNDXJKKGO-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB COc1cccc(CN(C(=O)CCSc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223027347 YATMYSGMFVFURF-SFHVURJKSA-N 428.598 4.509 0 40 IJAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1Cl 223287903 CVNGFBDETFPBRX-FGZHOGPDSA-N 441.000 4.838 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224064323 VTBVSGXZPUBLDH-HSZRJFAPSA-N 445.003 4.793 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCOc1ccccc1Cl 224203960 NMZNSIVIINBBEU-HKWRFOASSA-N 440.952 4.676 0 40 IJAB Cc1cc(C(=O)NCc2ccc(F)cc2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224219563 YKTMDFAIUVDKJE-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB CCC[C@@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224246583 QKUZFEVYCFLHGB-CYBMUJFWSA-N 429.369 4.737 0 40 IJAB Cc1ccc(CSCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224280495 RQENKVRKUYQKHX-LJQANCHMSA-N 430.589 4.557 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C(C)(C)C 224308407 PZGFOMCXRNYIKQ-OAQYLSRUSA-N 445.003 4.960 0 40 IJAB O=S(=O)(Cc1c(F)cccc1Cl)Nc1nnc(SCc2ccccc2)s1 224593280 RZGHQNMRCUWYHI-UHFFFAOYSA-N 429.951 4.565 0 40 IJAB CCOc1ccc(-c2cnc(CCC(=O)Nc3cc(OC)c(Cl)cc3OC)o2)cc1 224862849 VJLIKPTUAKXZAZ-UHFFFAOYSA-N 430.888 4.982 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225524285 IWYGHKQRSDFTMJ-AVRDEDQJSA-N 430.976 4.749 0 40 IJAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1 225526417 YXEOWTPYDQDHHK-DHIUTWEWSA-N 447.608 4.639 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 225634689 BOIPNXDDELFSOB-JTSKRJEESA-N 430.976 4.613 0 40 IJAB CC(C)(C)NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 225895770 RTMKRVDTAUNMNP-UHFFFAOYSA-N 433.581 4.917 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408644311 SLXIZBBNJNYHHZ-AWEZNQCLSA-N 435.307 4.552 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(Cl)c1 408674658 AZKDQNSFTUVDDK-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1 408711010 KRUBVEWYDDEKHY-WOJBJXKFSA-N 448.588 4.578 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409013528 NRGUOAFHLOYUMD-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB COc1ccc(NC(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1 409125916 AGYQQQYMDRMBMC-UHFFFAOYSA-N 444.472 4.750 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)cc1C 409365396 ZZFFQLHPHPSBIN-UHFFFAOYSA-N 430.574 4.735 0 40 IJAB O[C@@]1(COc2ccc(F)c(Cl)c2)COCCN([C@H]2CC[C@H](c3ccccc3)CC2)C1 585284345 XAGFDKXYESYMJV-YOSAUDMPSA-N 433.951 4.648 0 40 IJAB O=C(NCCc1ccc(OC(F)F)cc1)N[C@H](C(=O)Nc1ccccc1)c1ccccc1 615626919 XUUDINQCQJEPJH-NRFANRHFSA-N 439.462 4.510 0 40 IJAB CC1(C)CCCN(CC(=O)NC2CCCC2)Cc2cccnc2Oc2ccccc2OC1 643575911 RZQMDLNZTOHQTB-UHFFFAOYSA-N 437.584 4.934 0 40 IJAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC[C@H](C2CC2)C1 677860358 VSGOKFOCCRFWJT-KRWDZBQOSA-N 426.442 4.825 0 40 IJAB CCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccccc1C 1505840551 SLFPVMPIEFKLKT-CMDGGOBGSA-N 438.261 4.675 0 40 IJAB Cc1cccc(-c2cccc(CNC(=O)N3CCN(C(=O)c4cccc(Cl)c4)CC3)c2)c1 1683749594 AQPHVVVLACYFQK-UHFFFAOYSA-N 447.966 4.983 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1OC 793543 KIFDCBRPKGGOJK-UHFFFAOYSA-N 436.459 4.723 0 40 IJAB CC(=O)Oc1cc2c(cc1Cl)[C@@]1(C[C@H](c3ccccc3)O2)CC(C)(C)NC(=S)N1 1025539 KBGCHKOUMZJVDC-DENIHFKCSA-N 430.957 4.631 0 40 IJAB COC(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(C(=O)OC)c1 1738330 SURKOEZHDHYMJK-UHFFFAOYSA-N 430.766 4.576 0 40 IJAB COc1ccc([C@@H]2Nc3c(cc(OC)c(OC)c3OC)C(=O)N2c2ccc(C)cc2)cc1 2293639 DNDKYXXYVRCVEG-XMMPIXPASA-N 434.492 4.801 0 40 IJAB CC(C)(C)OC(=O)NCCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2322999 FEZXYWJGEWINLY-UHFFFAOYSA-N 443.883 4.934 0 40 IJAB O=S1(=O)c2ccccc2N[C@H](c2ccccc2Br)N1Cc1ccccc1 2502571 IJVWTGZXYODZDC-FQEVSTJZSA-N 429.339 4.764 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NC(=O)NCc1ccccc1 2639498 IKDSKSIDSICKGE-UHFFFAOYSA-N 446.507 4.554 0 40 IJAB COc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3)c3ccccc3S2(=O)=O)cc1 2692844 FQPPQRYUQYRADO-UHFFFAOYSA-N 428.897 4.684 0 40 IJAB CC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(Cl)cc1 2841137 CMORVICBSKYKGU-WQRJOSILSA-N 435.701 4.829 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 3170652 VSSAZFFTOOVIAK-GOSISDBHSA-N 437.005 4.868 0 40 IJAB CSCC[C@H](C(=O)Oc1ccccc1Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3316126 BWERKPAGCQOYFX-JOCHJYFZSA-N 445.540 4.601 0 40 IJAB Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1 6348616 DSTDTEAZEXWDPB-QHCPKHFHSA-N 435.549 4.558 0 40 IJAB CCOC(=O)c1[nH]c(CSc2ncnc3sc(C)c(C)c23)c(C(=O)OCC)c1C 6547837 LIGPTIXXQAGHPP-UHFFFAOYSA-N 433.555 4.590 0 40 IJAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)N(C)C 8685027 PXDLRGKFCIPOID-HXUWFJFHSA-N 443.617 4.729 0 40 IJAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 8832405 NMKLDMGAUALVRJ-UHFFFAOYSA-N 441.944 4.919 0 40 IJAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1 8844578 AXIBNHGLXOYOHJ-HOTGVXAUSA-N 446.956 4.750 0 40 IJAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 8981099 MIFUNIYYIXIYTJ-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB COc1cc(OC)c(OC)cc1CN1CCC(Nc2ccc(Br)cc2)CC1 9290969 MQAIQDOTIBOMSJ-UHFFFAOYSA-N 435.362 4.551 0 40 IJAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)Nc4ccc5c(c4)OCCO5)c(C)c32)c1C 9419309 NSUKSMVXCJKIAD-UHFFFAOYSA-N 433.460 4.725 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 10111883 SCLKKDUWUGDAJQ-INIZCTEOSA-N 437.005 4.589 0 40 IJAB CN(C)CCCN(C(=O)/C=C/c1ccccc1Cl)c1nc2cc3c(cc2s1)OCO3 11025600 JJONEOFGHQYYQL-CMDGGOBGSA-N 443.956 4.677 0 40 IJAB CC(C)CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1=O 11208600 BETVOYAEQWCUHT-UHFFFAOYSA-N 429.973 4.505 0 40 IJAB CN(C)CCCN(C(=O)CCc1ccccc1)c1nc2ccc(Br)cc2s1 12140956 OWLFSCJNLJEHGX-UHFFFAOYSA-N 446.414 4.976 0 40 IJAB CN(C(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)c1ccccc1 12536161 WLDOXTKQYQKUEU-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C1 12868207 KEQJSUJJGKSFCR-SFHVURJKSA-N 447.601 4.578 0 40 IJAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870386 AJXZBOBEFYJOMZ-HXUWFJFHSA-N 440.956 4.638 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2 12949752 HAHANVJFNLYXLA-UHFFFAOYSA-N 442.556 4.634 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1 15351395 RSOUJZZOGXBFRM-MRXNPFEDSA-N 441.778 4.593 0 40 IJAB CN(CCOc1ccccc1F)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 16112921 GKCBVHSLQVIYSS-UHFFFAOYSA-N 440.540 4.542 0 40 IJAB Cc1c(N2C(=O)[C@@H](C)S[C@@H]2c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 17197862 GECYBCMROHAYJI-LRTDBIEQSA-N 448.375 4.958 0 40 IJAB CCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 17778999 YHWRGPPHBFCXQM-VABKMULXSA-N 448.906 4.790 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCCc4ccccc4)CC3)C2=O)cc1 18220145 BDNOOOWNKIDZOU-VWLOTQADSA-N 434.580 4.842 0 40 IJAB COc1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NC(=O)CCn2ccnc2C(C)C)cc1OC 19454489 AUVGUNWYPCEHAH-WJNSRDFLSA-N 425.573 4.502 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1C 19571107 PGUKXKMSLBNTCP-INIZCTEOSA-N 431.458 4.847 0 40 IJAB COc1ccccc1NC(=O)c1cc([C@H]2CCCN(Cc3ccc4ncccc4c3)C2)no1 19571306 JNUIXUWXGFVFDA-FQEVSTJZSA-N 442.519 4.863 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)CCN(C)c2ccccc2F)n1 19692792 CEQLQOFRXNBCGF-QHCPKHFHSA-N 447.558 4.539 0 40 IJAB COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Cl)cc2Cl)c1 20734448 LRWJZNQPUZVYQO-LJQANCHMSA-N 445.306 4.683 0 40 IJAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OC 22110268 WULCWWGVUWTCEU-UHFFFAOYSA-N 435.347 4.521 0 40 IJAB Cc1nc(-c2ccccn2)sc1C(=O)NC[C@@H](c1cccs1)N1CCC(C)CC1 22680977 MMVVEZBDISPAPM-SFHVURJKSA-N 426.611 4.778 0 40 IJAB Oc1c([C@@H](c2ccccc2)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 22851821 DWGHDPOTRZWQQC-HXUWFJFHSA-N 428.517 4.904 0 40 IJAB O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)N[C@H]1CCCc2ccccc21 27937531 YSOGYZQTEZYCIE-AWEZNQCLSA-N 442.279 4.736 0 40 IJAB Cc1cccc(-n2c(COc3ccccc3)nnc2SCC(=O)NC2CCCCC2)c1 28047343 ZHFCBXKKDUMBBX-UHFFFAOYSA-N 436.581 4.696 0 40 IJAB C[C@@H](O)c1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 28637365 ZYHWDBVIUWBPCO-MRVPVSSYSA-N 440.087 4.948 0 40 IJAB C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)c1ccc2nnc(C(F)(F)F)n2n1 32779244 BXUISYQFGHOYHR-CQSZACIVSA-N 437.429 4.679 0 40 IJAB Cc1ccc(C(=O)CCC(=O)CCC(=O)N(C)Cc2nc3ccccc3n2C(F)F)s1 32962759 LGTRXESKKNQNFF-UHFFFAOYSA-N 447.507 4.772 0 40 IJAB CN1c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2S1(=O)=O 33088697 SHLDYTSOWKLHGD-UHFFFAOYSA-N 432.423 4.763 0 40 IJAB CC(C)(C)OC(=O)N1C[C@@H](Oc2c(Cl)cc(Cl)c3ccccc23)C[C@H]1C(=O)O 42783074 APZYWVDLJFFBLY-ZBEGNZNMSA-N 426.296 4.988 0 40 IJAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N[C@@H](CC1CCCCC1)c1ccccc1 58310373 YTQGTXXQAGMHOX-QHCPKHFHSA-N 430.552 4.511 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](c2c(C)nn(-c3ccccc3)c2C)C(F)(F)F)c(F)c1 72307499 MXVCJSGBRFYODE-LJQANCHMSA-N 441.450 4.519 0 40 IJAB COc1cccc(C(=O)N2CCC(Oc3ncnc4c3c(C)c(C)n4C3CCCC3)CC2)c1 72336035 PEAYDUUZEKHYGX-UHFFFAOYSA-N 448.567 4.855 0 40 IJAB Cc1ccc(C2(CNc3cc(CCn4ncc5ccccc54)nc(C)n3)CCOCC2)cc1 72373261 UIQYWCMKBAJKSY-UHFFFAOYSA-N 441.579 4.846 0 40 IJAB CCOc1ccc(CN2CCC[C@@H](c3cccc(Nc4nc(C)cc(C)n4)n3)C2)cc1CO 72376112 GPDZNQAHGLHQOW-OAQYLSRUSA-N 447.583 4.503 0 40 IJAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1 72397147 GYBUWOUBRRBJJT-RDBSUJKOSA-N 434.487 4.839 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN([C@H](C)c2cccc(F)c2)CC1 95350587 VWQAAUIDXIMPCH-GOSISDBHSA-N 437.515 4.529 0 40 IJAB CCN(c1ccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1)C(C)C 96815074 BKIFEWUZDSQLPE-HAVVHWLPSA-N 442.523 4.805 0 40 IJAB C[C@@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102675691 PSCGFZKDBAPWLN-JWKIXQPRSA-N 445.563 4.529 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1F 222618639 SZQPCKWSZWLWMX-WMZHIEFXSA-N 444.616 4.824 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1)c1ccccc1 222765819 QJHFARJHTFXTSD-UHFFFAOYSA-N 444.556 4.736 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 223175990 SZSBEUYLWQZARC-IBGZPJMESA-N 430.976 4.669 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 223545374 GSFLDWQVKWYEEU-HXUWFJFHSA-N 445.003 4.875 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223922082 WSGCEDMUZMBSEN-UHFFFAOYSA-N 449.301 4.641 0 40 IJAB S=C(NCc1ccc(Cl)cc1)Nc1ncc(Br)cc1Br 223928278 DUMCXPYVQVASCV-UHFFFAOYSA-N 435.572 4.747 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](C)c3ccccc3C)ccc2C)cc1 224062799 HWMZFMKWDFVHRT-GOSISDBHSA-N 438.549 4.604 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1 224074735 SWTXWGWJIXKPTM-KRWDZBQOSA-N 448.966 4.970 0 40 IJAB Cc1cccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224122172 PHUPANJRGZBHSB-QGZVFWFLSA-N 445.401 4.632 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224655344 GZONUVXRXZPIMU-UHFFFAOYSA-N 428.598 4.580 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1 224979470 KHECQVLOPJPQEZ-OAQYLSRUSA-N 438.637 4.829 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1Cl 225422588 KITFAPMLSFALNC-RBUKOAKNSA-N 447.044 4.948 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225594511 QSXPNCXOBGDDHE-CQSZACIVSA-N 425.331 4.617 0 40 IJAB CCOC(=O)c1ccc(NC(=S)N[C@@H](CC)c2ccc(OC)c(OC)c2)cc1Cl 225720586 XJHYFZCAANPVML-KRWDZBQOSA-N 436.961 4.972 0 40 IJAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC2(CC1)CO[C@@H](Cc1cccc(F)c1)C2 257234885 GVLUJDQRNMDWKI-QHCPKHFHSA-N 446.526 4.613 0 40 IJAB O=C(COc1ccc(F)cc1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257265366 LYJNGNIYVOFISD-KRWDZBQOSA-N 428.891 4.843 0 40 IJAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4ccnc(-c5cncnc5)c4)C3)n2)c1 257267670 MIHFDLNXHPXQAI-QHCPKHFHSA-N 449.558 4.853 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2ccc3ncccc3c2)C1 257282435 OTTUMDMZJZMGFB-HSZRJFAPSA-N 443.591 4.552 0 40 IJAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc(OC)cc(OC)c1 408637415 KBVDPYBMKVPPPK-UHFFFAOYSA-N 448.548 4.866 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)OC 409190480 OJZYVXPRFYKIJY-WOJGMQOQSA-N 447.896 4.531 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc(F)cc1 643564355 FQWAGORMSJIRRD-NRFANRHFSA-N 426.532 4.627 0 40 IJAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)cc1 1346390 NCNCTLAYLCNNKJ-UHFFFAOYSA-N 443.454 4.874 0 40 IJAB Cc1sc2nc(CN(CCc3ccccc3)C(=O)Nc3ccccc3)[nH]c(=O)c2c1C 1358982 GUUIMJKCEYXDJJ-UHFFFAOYSA-N 432.549 4.878 0 40 IJAB CCCc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 2093910 ZMFJDMUPUVQCHU-MRXNPFEDSA-N 435.904 4.704 0 40 IJAB biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc4ccccc34)N2C(=O)CN1C1CCCC1 2101721 NSFYPVTUDLIEBT-LSYYVWMOSA-N 449.554 4.949 0 40 IJAB biogenic CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2OC)c1 2646115 ISSRCCPFTFMIKY-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(C)c2C)n1-c1ccccc1 2651261 DHKZSFYEPKLURB-UHFFFAOYSA-N 432.549 4.873 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)C1CCCCC1 2975118 PYAVQMIGVGICKT-QFIPXVFZSA-N 427.570 4.516 0 40 IJAB O=C(CNc1ccccc1N1CCCCC1)Nc1ccccc1C(=O)Nc1ccccc1 3431345 RGWIILPJPMISLX-UHFFFAOYSA-N 428.536 4.980 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1 3459554 FWGKWSCBVYYIFE-UHFFFAOYSA-N 425.573 4.789 0 40 IJAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)NC4CCCCC4)nc3[C@@H](C)[C@H]21 3839953 BLYMLEQTFQJEIZ-MJWZIVSWSA-N 431.602 4.851 0 40 IJAB biogenic,in-vitro CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)c1 5944659 JWZUPHAQYYILPG-UHFFFAOYSA-N 425.598 4.834 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](NCc2ccc(N3CCCC3=O)cc2)c2ccccc2)c1 8328429 WOTICJXRZCLKNY-SANMLTNESA-N 427.548 4.900 0 40 IJAB COc1ccc(C2=C/C(=C3/N=C(c4ccccc4)OC3=O)c3ccccc3O2)cc1OC 8789359 FCEDIGZIPNZKIN-CLCOLTQESA-N 425.440 4.852 0 40 IJAB biogenic CN(C(=O)CSc1nc2ccccc2s1)c1ccccc1C(=O)NCc1ccco1 9155141 FUKQFOJBMXEZHK-UHFFFAOYSA-N 437.546 4.574 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)o1 9199969 MIRLRTGMYFJRJV-UHFFFAOYSA-N 431.517 4.989 0 40 IJAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)s1 9254042 XNLXOKPRDOSCAQ-UHFFFAOYSA-N 427.892 4.673 0 40 IJAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(Cc3ccccc3)n2-c2ccccc2)n1 9265223 ZLJDURIRMBWORL-MRXNPFEDSA-N 435.578 4.742 0 40 IJAB COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCc1ccc(Cl)cc1 9679685 MXOPEPGSQFMTLO-XKZIYDEJSA-N 448.931 4.698 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C 9762562 AMWWMVVBNRZQKX-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cccc(F)c1 10233069 ACRMPVOIGTUAIH-OAQYLSRUSA-N 442.918 4.781 0 40 IJAB CC(C)OC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 10475560 SKJICUVVNBQRTN-UHFFFAOYSA-N 431.901 4.686 0 40 IJAB O=C(NC1CC1)[C@H](Sc1nnc(COc2ccccc2Cl)o1)c1ccc(F)cc1 11328522 WUYBSQILAFZUSB-GOSISDBHSA-N 433.892 4.553 0 40 IJAB CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C 11866756 FIOFKPHCNSFDDC-QHCPKHFHSA-N 437.492 4.520 0 40 IJAB CCc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12413311 MEWVNUVJCYXWOW-VWLOTQADSA-N 432.520 4.868 0 40 IJAB Cc1nc2cc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)ccc2n1-c1ccccc1 12629581 HPWXKPGDJSMGDL-NRFANRHFSA-N 430.533 4.639 0 40 IJAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1nc2ccccc2s1 12810044 MBVRGNXJRJXKJV-INIZCTEOSA-N 437.594 4.626 0 40 IJAB O=C(N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C12CC3CC(CC(C3)C1)C2 12955985 ZJDJHJZYDPYMQE-UHFFFAOYSA-N 427.898 4.619 0 40 IJAB COc1cc(CNC(=O)COCc2nc3ccccc3s2)ccc1OCc1ccccc1 13004058 OABYWFMIRXZNNJ-UHFFFAOYSA-N 448.544 4.717 0 40 IJAB CCCNC(=O)[C@@H](C)Sc1nc2scc(-c3cccs3)c2c(=O)n1CC(C)C 13021982 FCAQFCQTVRFMQV-CYBMUJFWSA-N 435.640 4.849 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1 13057639 AINBBIDYNJKOFL-UHFFFAOYSA-N 448.397 4.685 0 40 IJAB O=c1/c(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)sc2nc3ccccc3n12 13809738 LSNJYTAJEPFHLR-CIAFOILYSA-N 436.895 4.828 0 40 IJAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(F)cc1 13955797 DMGCCLURLFNNCT-UHFFFAOYSA-N 440.544 4.626 0 40 IJAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(=O)[nH]c4ccccc34)n2)cc1 14250424 ZNLUJTXDYZAJLH-UHFFFAOYSA-N 432.505 4.643 0 40 IJAB CCOc1ccc(N2C(=O)CN(c3ccc(C)c(C)c3)C(=O)[C@H]2c2ccc(OC)cc2)cc1 15413010 LWRLQXPKBMWVMJ-AREMUKBSSA-N 444.531 4.832 0 40 IJAB COc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc1Br 16226724 HYJXKLGHFMXMGM-UHFFFAOYSA-N 434.142 4.891 0 40 IJAB CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1F 16688715 ABQMCPGNFAMOIZ-KRWDZBQOSA-N 438.337 4.835 0 40 IJAB CCn1c(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)nc2ccccc21 16699031 GDRHASLROUEHDR-UHFFFAOYSA-N 426.520 4.700 0 40 IJAB COP(=O)(OC)c1nc(-c2ccc(Br)cc2)oc1NCc1ccccc1 16750196 KKCGTNKTLCPNOU-UHFFFAOYSA-N 437.230 4.827 0 40 IJAB COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3o2)c(O)c1 17098424 VYDVULMWUPPSSM-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB CCOc1ccc(Nc2nc(NC[C@H]3CCCO3)nc3c2cnn3-c2ccccc2)cc1 17308023 CLXZXOWRNFTBSF-HXUWFJFHSA-N 430.512 4.549 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3cccc4ccccc34)o2)c(OC)c1 19423734 HMCLIVSCOOARSW-HNNXBMFYSA-N 449.532 4.877 0 40 IJAB COc1ccc(CN2CCC(c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)CC2)cc1OC 19575008 SCPMCIFQLJNGKR-JLTOFOAXSA-N 438.494 4.587 0 40 IJAB Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 19946355 CEIQUIUSGWOLSD-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 19947371 ZTBSYCAKKDXFQR-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 20047578 DPFFNOXOWVJILP-DEOSSOPVSA-N 434.561 4.628 0 40 IJAB Cc1nn(Cc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)o2)c(C)c1Br 20058345 SYPGQDQXUSAMOZ-UHFFFAOYSA-N 426.673 4.949 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCc5ccc(C)cc5)nc4nc3C2)cc1 20671637 PKJBMWCJZNQFPV-SFHVURJKSA-N 430.533 4.646 0 40 IJAB CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 20766776 XQTTXGRSLDEIET-UHFFFAOYSA-N 438.524 4.782 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(Cc2cccs2)CC1 22791902 HYXFHTXTIMGOOU-XMMPIXPASA-N 435.593 4.563 0 40 IJAB CC(C)n1ncc2c(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc(C3CC3)nc21 23935056 OEUFTLGZRYOOEW-UHFFFAOYSA-N 444.004 4.563 0 40 IJAB CCCCOc1ccc(-c2nc3s/c(=C\c4cccc(OCCCC)c4)c(=O)n3n2)cc1 27022612 ZQGAKFWTKJQHJJ-XLNRJJMWSA-N 449.576 4.724 0 40 IJAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H]2COc3ccccc3O2)cc1 27664610 CLKQFTNVXMTCPN-NRFANRHFSA-N 428.444 4.772 0 40 IJAB FC(F)(F)c1cccc(-c2noc(CCCSc3nnc(-c4cccnc4)o3)n2)c1 31691803 HDXUKTXTQHUXSR-UHFFFAOYSA-N 433.415 4.925 0 40 IJAB CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)cc(Cl)c1OCc1ccc(Cl)cc1 33479261 MUSJKISHMLSANV-CRAIPNDOSA-N 428.337 4.759 0 40 IJAB NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)c(Cl)c1)CC2 33855352 WQQHIQBVGIWIFC-LCYFTJDESA-N 427.287 4.671 0 40 IJAB CCOC(=O)c1cccc(Nc2c(C(=O)N3CCC(C)CC3)cnc3nc(C)ccc23)c1 49005485 RHMNEMKBPWBVDG-UHFFFAOYSA-N 432.524 4.731 0 40 IJAB COc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1 57316305 BXASADGAVKYQBW-UHFFFAOYSA-N 445.338 4.522 0 40 IJAB O=C(c1cnc2ccc(F)cc2c1NCc1cccc(Br)c1)N1CCCC1 67288249 LSATXFPFFXEFEM-UHFFFAOYSA-N 428.305 4.985 0 40 IJAB S=C(NCCc1ccccc1)N1N=C(c2ccsc2)C[C@@H]1c1ccc2nccnc2c1 69382942 OIDYGQRABVJFOU-HSZRJFAPSA-N 443.601 4.960 0 40 IJAB Nc1ncc(-c2cccc(F)c2)c([C@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1 72377077 ZXRPJYBCYDVOEN-JOCHJYFZSA-N 429.499 4.643 0 40 IJAB COc1ccc(CNC(=O)NCc2sc(-c3ccccc3Cl)nc2C)cc1OC 90593317 SDSFZOOFXGYPSV-UHFFFAOYSA-N 431.945 4.789 0 40 IJAB COc1ccccc1CNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCCC2 96344481 DTYGJULLSSENKW-XMMPIXPASA-N 434.580 4.910 0 40 IJAB CN1C(=O)S/C(=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(Cl)cc2)C1=O 98086353 QXSYKBHJWMHFEY-CXUHLZMHSA-N 437.304 4.677 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc12 103648378 ZYGKAYLZIYAUON-WOVMCDHWSA-N 429.513 4.592 0 40 IJAB Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4ccncc4)CC3)c12 105712022 DXQGZCGPYJZRDD-UHFFFAOYSA-N 427.552 4.535 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 113940233 KMOUEERCDHOKFE-LSDHHAIUSA-N 443.396 4.642 0 40 IJAB CCc1ccc(OCC(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)c(Br)c1 218867372 USMWVFKEJHKBPW-GOSISDBHSA-N 448.357 4.818 0 40 IJAB CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691039 MSUSJZYRPXAFDB-SFHVURJKSA-N 429.369 4.794 0 40 IJAB Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3cc(-c4ccccc4)n[nH]3)C2)n1 220790211 KOCRFNWGNNQWNU-SFHVURJKSA-N 427.508 4.530 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl 222676552 IJSPNXVIZXEAPI-ZDUSSCGKSA-N 427.759 4.743 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 223077013 NRYLOUURHWQGGY-UHFFFAOYSA-N 434.879 4.914 0 40 IJAB CC[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223245304 CNPZGOPHHIKMRP-OAQYLSRUSA-N 438.549 4.686 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc2ccccc12 223271594 OSEMNAOGGLUWPS-LJQANCHMSA-N 436.527 4.691 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223711096 SJLUQVRQXLPBTP-QFQXNSOFSA-N 446.566 4.923 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223812398 QEEIRMZHOROYNC-OAQYLSRUSA-N 436.596 4.973 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1cc(C)cc(C)c1 223844694 IMJTUPCSSUHUNI-IBGZPJMESA-N 430.589 4.619 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 224137915 ZTNPPJAQAFXCBQ-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(C)ccc1C 224187302 CYJOEEIXFJQUPY-XMMPIXPASA-N 436.596 4.857 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224204645 AEDPOLJWGJBKTN-OAQYLSRUSA-N 426.626 4.726 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1 224803258 NAHSSRWPFPTQDA-MRXNPFEDSA-N 437.367 4.624 0 40 IJAB Cc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224821447 ASPIYUKUTYTBGX-SANMLTNESA-N 428.576 4.702 0 40 IJAB COc1ccc(CN(C(=O)Cc2cc(C)ccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 224973353 BURGRPWCFKUXQW-OAQYLSRUSA-N 436.596 4.721 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 225185323 IXYSHOPXHZKESL-MOHJPFBDSA-N 446.547 4.852 0 40 IJAB O=C(Nc1ccc([C@H]2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1)c1ccco1 225381775 VIDQYKSBYWAGOH-GOSISDBHSA-N 440.455 4.812 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 225544341 OTEMRCWZOKVNRQ-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCCc3cccc4ccccc34)ccc21 225719196 RUQLKRANUSFNDZ-UHFFFAOYSA-N 440.590 4.708 0 40 IJAB Cc1ccc(Cc2ccc([C@@H]3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)nc2)cc1 257227871 FRHYTXQUACHFNQ-MHZLTWQESA-N 439.559 4.995 0 40 IJAB CCn1cc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)c(C)n1 257256464 KLPORTVFJXIUHP-UAPYVXQJSA-N 444.539 4.513 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCCC1 408586585 APOCWOMDIIWHNM-UHFFFAOYSA-N 448.588 4.622 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)ccc21 408598831 BMQJIMLHGCZXHU-UHFFFAOYSA-N 433.895 4.832 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)cc1C 409411070 TWYQAZPEPJUROP-FTRWYGJKSA-N 432.973 4.676 0 40 IJAB Cc1nc(CN2CCC[C@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)co1 585270865 BZQXHZTZNMCWPK-KRWDZBQOSA-N 447.358 4.791 0 40 IJAB CC(C)n1ncc2ccc(NC(=O)N[C@H]3CCN(c4ccccc4Br)C3)cc21 601147727 CZHNBIIGIFRUKE-KRWDZBQOSA-N 442.361 4.780 0 40 IJAB COC(=O)[C@@H](NC(=O)C1(Cc2ccc(Cl)cc2)CC1)c1cccc(C(F)(F)F)c1 1597026597 OMBUBRZLNJASPH-KRWDZBQOSA-N 425.834 4.712 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccccc2C)c1C 647588 MZRBEPPEHBIJSB-UHFFFAOYSA-N 436.533 4.975 0 40 IJAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Br)c(Br)c1 672964 IDZRXYRSTOWUIB-QHHAFSJGSA-N 425.076 4.592 0 40 IJAB Cc1cc(C)c2cc(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 880657 CJEOMWXBKCNVEM-UHFFFAOYSA-N 443.016 4.559 0 40 IJAB O=C(c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1)N1CCOCC1 1404985 PPPVGQLTGXGCSQ-UHFFFAOYSA-N 445.466 4.786 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OC)cc2)cc1 2096939 SBAFKRFWYODVML-DEOSSOPVSA-N 441.483 4.598 0 40 IJAB biogenic CN(C)c1ccc(-n2nc3ccc(NC(=O)c4cccc(Br)c4)cc3n2)cc1 2737846 PDOVLROHMKKRAX-UHFFFAOYSA-N 436.313 4.501 0 40 IJAB O=S1(=O)[C@@H]([C@@H](c2ccccc2)N2CCCCC2)[C@H](N2CCCCC2)[C@H]1c1ccccc1 4973113 KJCFJAOAXVRAHX-POTDNYQPSA-N 438.637 4.606 0 40 IJAB C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 6286471 FDJILNKMTUSLSI-ASXFNGKXSA-N 429.004 4.913 0 40 IJAB COc1ccc2ccccc2c1[S@@](=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8855455 JMDRPOIRYWIGDC-PMERELPUSA-N 434.483 4.712 0 40 IJAB C[C@@H](OC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 8937861 WSBWLCNFVLVWIV-OGMCXFKZSA-N 447.572 4.603 0 40 IJAB CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccccc1-c1ccccc1 8993837 JMWMGEOQNAGKGH-UHFFFAOYSA-N 435.955 4.584 0 40 IJAB Cc1c(Cl)cnc(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1Cl 9127685 OQRJLKKSXDOTQK-AATRIKPKSA-N 433.213 4.911 0 40 IJAB COCCCNC(=O)CCc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O 9348803 HRDVYCROHXXRKW-UHFFFAOYSA-N 437.467 4.739 0 40 IJAB O=C(CSc1ncnc2sccc12)N1CCC(c2nc3ccccc3s2)CC1 9412116 XTDPZUUJVJXRLH-UHFFFAOYSA-N 426.592 4.799 0 40 IJAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)nc2c1 9427637 ZDQLCUYZXHMWIK-MRXNPFEDSA-N 443.594 4.729 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1c2ccccc2OC[C@@H]1c1ccccc1 9549018 PCPHPGSUUZUXRF-HXUWFJFHSA-N 428.517 4.731 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 9577493 MRSILSCBZRFJFL-IBGZPJMESA-N 427.500 4.976 0 40 IJAB biogenic COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3c(C)cc(C)cc3C)c2)cc1 9631943 CWSHBKNAOMGRSP-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(C)=O)ccc1C 9632619 LZJGBTOZMROEET-UHFFFAOYSA-N 436.533 4.665 0 40 IJAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9633359 XZKUZTDPIDVTPY-UHFFFAOYSA-N 434.546 4.929 0 40 IJAB CCCOC(=O)c1cc(NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1N1CCOCC1 9933574 UMCJWJRXPOXVPQ-KPKJPENVSA-N 436.552 4.865 0 40 IJAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 10220609 MRRGYQCDYHANOT-UHFFFAOYSA-N 449.985 4.765 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 10276228 FXTIXLPEARLVPV-GOSISDBHSA-N 428.598 4.568 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)cc1 11612765 AAXQSYASRVJFIV-SFHVURJKSA-N 440.487 4.586 0 40 IJAB COc1ccccc1NC(=O)c1nc(SCc2ccccc2)ncc1Br 11916309 OREAHLVEGVMBRW-UHFFFAOYSA-N 430.327 4.792 0 40 IJAB Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc2c1C 12140825 VYKGXXBYSNYGFP-UHFFFAOYSA-N 438.416 4.946 0 40 IJAB Cc1ccc2nc(-c3ccc(NC(=O)c4cc(N5CCOCC5)ccn4)cc3)sc2c1 12568305 HMISXQONMMGIMZ-UHFFFAOYSA-N 430.533 4.756 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1SC[C@H]1CCCO1 12616002 RYJOQZACRIBQMT-OAQYLSRUSA-N 435.593 4.749 0 40 IJAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 12762141 DFRYKEXPDOPMOQ-HXUWFJFHSA-N 432.948 4.922 0 40 IJAB COc1ccc(CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1 12860122 WZMFGZWADUQDQK-RUZDIDTESA-N 437.561 4.881 0 40 IJAB O=C(O)c1ccc(-n2c(/C=C/c3ccccc3OC(F)F)nc3ccccc3c2=O)cc1 13087017 RUCJCNGNJMQJOG-SDNWHVSQSA-N 434.398 4.856 0 40 IJAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)C1c2ccccc2Oc2ccccc21 13133959 LVKDOALNTPWXLJ-UHFFFAOYSA-N 441.527 4.949 0 40 IJAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(C)c(C)c3)cc2s1 17095068 VRRUUGXRYKIZDS-UHFFFAOYSA-N 426.567 4.779 0 40 IJAB CSc1ncc(CN2CCC[C@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)cn1 19219900 LWAICLURIGMGDA-INIZCTEOSA-N 448.514 4.505 0 40 IJAB COc1cccc(CN2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)c1OC 19564361 ADZOIFOSRCVVKV-AWEZNQCLSA-N 435.446 4.947 0 40 IJAB COc1ccccc1CN1C(=O)CCc2c(C)nc([C@@H]3CCCN3C3CCCCC3)nc21 19695966 LEXRTZWSZFZREG-QFIPXVFZSA-N 434.584 4.743 0 40 IJAB Cc1nc([C@]2(O)CCCN(C(=O)C3CCCC3)CC2)sc1CCOc1ccccc1F 19738724 UULZJRUHUXPWAA-DEOSSOPVSA-N 446.588 4.602 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(OC(C)C)cc1 20061698 CIQVSYXWIRNUHU-UHFFFAOYSA-N 430.570 4.599 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1 20411446 BOMIEXHKCCRYRG-UHFFFAOYSA-N 444.509 4.531 0 40 IJAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1 20442561 OQYOVXGJGAIQDA-UHFFFAOYSA-N 438.959 4.856 0 40 IJAB COc1ccc([C@H](C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC 20451319 SOUYFXSWSGYPRW-IBGZPJMESA-N 430.548 4.753 0 40 IJAB CCCCOc1ccc(NC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1 22606371 ZIKPTLNYFIRWDA-UHFFFAOYSA-N 440.569 4.932 0 40 IJAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCC[C@@H]3c3cccs3)C2=O)cc1C 23844119 LKAXNIXBZBZXJO-ATIYNZHBSA-N 445.588 4.955 0 40 IJAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607127 RLEOYURQQYBQGH-UHFFFAOYSA-N 449.016 4.863 0 40 IJAB CCOC(=O)c1sc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1C 32856073 KJJLWLCDHJLNBR-OAHLLOKOSA-N 429.567 4.619 0 40 IJAB COc1cc(-c2noc(CSc3ccc(-c4ccccc4)nn3)n2)cc(OC)c1OC 33021883 HFINMPAXPYMACV-UHFFFAOYSA-N 436.493 4.512 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1 33763840 YAOMHHKAEBWDGT-KPKJPENVSA-N 427.353 4.676 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)c3cccs3)CC2)c1 35355442 RZSAUGMTKJPKCV-HSZRJFAPSA-N 433.577 4.503 0 40 IJAB O=C(CSc1ccccc1C(=O)N1CCC(c2c[nH]c3ccccc23)CC1)N1CCCC1 36391780 ZCQQEXNNKHCTRB-UHFFFAOYSA-N 447.604 4.902 0 40 IJAB Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c2cnn(-c3ccccc3F)c2n1 36616239 UQRCQHXUQHFQQD-UHFFFAOYSA-N 428.511 4.963 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CCC(Cn4cnc5cc(C)c(C)cc54)CC3)no2)cc1 38488448 KWZUNONUYIKGCU-UHFFFAOYSA-N 444.535 4.869 0 40 IJAB O=C(NCCC(=O)N1CCCC1)c1sc(-c2ccccc2)cc1OCc1ccccc1 40141409 NILDSDBKSJQZSB-UHFFFAOYSA-N 434.561 4.736 0 40 IJAB O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1nc(N2CCCC2)ncc1Cl 48288398 PKEOHJLTXLDHBK-UHFFFAOYSA-N 445.926 4.640 0 40 IJAB Cc1nn2c(N3CCN(Cc4ccccc4)CC3)c3c(nc2c1-c1ccccc1)CCCC3 54284501 OLBXUSHQUKIDCA-UHFFFAOYSA-N 437.591 4.906 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)c(C)c1 57488559 CCYSSKGESORFDC-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB O=C(N[C@@H]1CCCC[C@H]1n1cccn1)c1csc(-c2cc(Br)cs2)n1 72307218 FQUZQZFXSVWAND-TZMCWYRMSA-N 437.388 4.744 0 40 IJAB CC(=O)Nc1ccc(CN2CCC[C@@H](c3nc(N)ncc3-c3ccc(Cl)cc3)C2)cc1 72346169 XKBLIBUTYZDCJE-LJQANCHMSA-N 435.959 4.717 0 40 IJAB O=C(Nc1ccc2[nH]ccc2c1)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2 72401473 SOGYFCVOEIRUBO-HYBUGGRVSA-N 443.547 4.838 0 40 IJAB CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)[C@@H]2CC(=O)Nc1ccccc1C(F)(F)F 90594512 MNJIHCWHCWSYIN-KRWDZBQOSA-N 446.404 4.792 0 40 IJAB Cc1cc(C)n(-c2nc(CCNC(=O)C3(c4ccc(Cl)cc4)CCCC3)cs2)n1 90609326 CPLNEOMDZYDFSI-UHFFFAOYSA-N 428.989 4.770 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)n1-c1ccccc1 100888073 WXMFMYJRMROZTD-CQSZACIVSA-N 444.516 4.866 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)c1 103031969 UFOWVZDMFWWUJT-ZQAYVECASA-N 426.582 4.659 0 40 IJAB Cc1cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)c(C)n1Cc1ccccc1Cl 103137917 GXXLECOHWTYCDH-ROUUACIJSA-N 441.955 4.928 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cnn(C[C@H]2COc3ccccc3O2)c1 207999150 OGIGCHAFGJURRT-QHCPKHFHSA-N 439.515 4.884 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691210 HUIAATMJXMQSMD-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1c(Cl)cccc1Cl 222400778 MRPFHDYYRXWFJO-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(O)cc3Br)N21 222658971 IJAOSHOSUFFFNJ-UZCIPKQKSA-N 434.359 4.538 0 40 IJAB COc1ccc(CCCNC(=O)CSCc2ccc(Cl)cc2Cl)cc1OC 222727654 LJKZCCFWCAVQDH-UHFFFAOYSA-N 428.381 4.993 0 40 IJAB O=C(NCc1ccc2ccccc2c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 222779225 RZEUAXYJGHXHCB-UHFFFAOYSA-N 442.968 4.598 0 40 IJAB O=C(NCc1cccc2ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 222852669 OALVYIBIVVSHKL-UHFFFAOYSA-N 442.968 4.598 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(CC)cccc3CC)ccc21 223118401 NMVVCJJXGMGWHI-UHFFFAOYSA-N 427.570 4.791 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 223180462 KGRWTTGWINKIHT-LJQANCHMSA-N 430.976 4.669 0 40 IJAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223453973 SYWWWLXJLWCMMM-RPWUZVMVSA-N 425.561 4.748 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccccc1C 223516154 ZFWXKWBEQAQBAJ-OAQYLSRUSA-N 426.626 4.604 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(C)cc1 223704077 IBJUCYJXTZVRRX-XMMPIXPASA-N 438.612 4.919 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Cl)c(C)c1 223715260 BKHBUWMDFSVJTH-INIZCTEOSA-N 437.367 4.542 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 223737754 ANNHTXAHVZEKBC-FQEVSTJZSA-N 446.613 4.532 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)ccc1C 223954327 QTXAXRQLIYXYOE-INIZCTEOSA-N 437.367 4.542 0 40 IJAB C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(F)cc1 224033571 RIXSKRSRTASURL-CQSZACIVSA-N 432.904 4.771 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224042939 HXWBPHRIJLFDSB-LJQANCHMSA-N 445.003 4.976 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1cccc(Cl)c1 224066251 MAYRUJOMGZJCQO-UHFFFAOYSA-N 432.973 4.536 0 40 IJAB CCOc1ccc(-c2noc(CN(C)C(=O)CSCc3ccc(Cl)cc3F)n2)cc1 224397769 FYEIDYVBLFIZHD-UHFFFAOYSA-N 449.935 4.820 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccccc2SC)cc1)S(=O)(=O)c1ccccc1 224448947 SNIKPSZTJUYIBU-UHFFFAOYSA-N 440.590 4.872 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 224758897 RPOUSOVYRWIGBT-GOSISDBHSA-N 428.960 4.585 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 225307207 KDDNUNIPVAABIG-HXUWFJFHSA-N 437.367 4.706 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCO[C@H](c4cc(Cc5ccccc5C)cc(C)n4)C3)c2c1 257231527 GHDGDTLMJZGRBK-VWLOTQADSA-N 440.547 4.688 0 40 IJAB CO[C@H]1CC[C@H](C(=O)N2CCC[C@](Cc3cccc(-c4cccc(C)c4)c3)(C(N)=O)C2)CC1 257258499 KUHCLHFWPVHYFT-WSOLHVCVSA-N 448.607 4.504 0 40 IJAB Cc1cc(Nc2cccc(F)c2)cc([C@H]2CCCN(C(=O)CCCn3ccnc3C)C2)n1 257259392 KYEFFLWEQFSJHC-FQEVSTJZSA-N 435.547 4.964 0 40 IJAB COc1ccc(F)cc1-c1ccc2nc([C@@H]3CCCN(C(=O)c4cccs4)C3)nn2c1 306132896 LVKMYUWKOLVBHM-MRXNPFEDSA-N 436.512 4.625 0 40 IJAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)sc(C(=O)OC)c1C 408576294 XAUQJPPYFDTXSY-ACCUITESSA-N 439.489 4.932 0 40 IJAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C2CCCCC2)cc1 408621672 NQZMOHFTGUMRBG-UHFFFAOYSA-N 444.597 4.664 0 40 IJAB CCOC(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(OC)cc3)cc3ccccn23)cc1 408674579 AHVPEQWFFJCZDV-UHFFFAOYSA-N 442.471 4.613 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)cc2C)N[C@H]1c1ccccc1 408988093 GWEAZYWTWPXIKI-QFIPXVFZSA-N 437.565 4.513 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O 409213728 QMSUDRYXILOMJS-UDWIEESQSA-N 425.506 4.501 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(N(C)C)cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409348978 QWBWJHKVKYNMEV-LDBYXDLTSA-N 425.495 4.668 0 40 IJAB O=S(=O)(NC[C@H](O)c1ccc(-c2ccsc2)s1)c1cccc(C(F)(F)F)c1 575609461 BXSZEIGUWSUDAV-AWEZNQCLSA-N 433.498 4.507 0 40 IJAB Cc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1F 800210 VWOMIXHPRJLODC-KRWDZBQOSA-N 428.451 4.891 0 40 IJAB COC(=O)c1c(N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 2274028 GBFDKBILVBSGJC-AWEZNQCLSA-N 441.808 4.684 0 40 IJAB CCS(=O)(=O)c1ccc2oc(SCC(=O)c3ccc(Cl)cc3Cl)nc2c1 3299556 CNTVPMSATUWCHX-UHFFFAOYSA-N 430.334 4.903 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 3326222 ISMIEQKYCHBTAB-UHFFFAOYSA-N 449.290 4.973 0 40 IJAB O=C(CCCc1c[nH]c2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3400718 BORUDRHCOQSMCW-UHFFFAOYSA-N 431.458 4.985 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccncc2)cc1C 3567838 GINMHMIAZUQTOT-OALUTQOASA-N 435.597 4.828 0 40 IJAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)nnc1C1CC1 8746071 ZYYUTGKVYIVGHA-UHFFFAOYSA-N 439.507 4.525 0 40 IJAB COc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1NC(=O)c1ccccc1Cl 8832322 DIXUOHWVZQSYNT-UHFFFAOYSA-N 440.883 4.870 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)COc3ccc(Cl)c(C)c3)C(C)C)n2)cc1 9095274 DMVCAFHFPRNNJN-UHFFFAOYSA-N 429.904 4.523 0 40 IJAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)Cc4ccc(Cl)cc4)s3)CC2=O)c1 9198241 VSTNNFAYOQBUHX-MRXNPFEDSA-N 440.956 4.510 0 40 IJAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2ccc(C3CCCCC3)cc2)C1=O 9245876 OLROXMGHSWJFIB-DEOSSOPVSA-N 426.463 4.662 0 40 IJAB Cc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9293546 KQGFMGGWTVMSPE-DHIUTWEWSA-N 427.895 4.848 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc2c(c1)OCO2 9336057 IWCNTWIERDURKS-UHFFFAOYSA-N 427.485 4.909 0 40 IJAB CCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n1 9431805 FWRSRPPLCTYMGU-UHFFFAOYSA-N 441.966 4.777 0 40 IJAB Cc1c(C(=O)O[C@H]2CCOC2=O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9562666 PVVBJRJNDJJZGG-NSHDSACASA-N 427.425 4.824 0 40 IJAB COc1ccc2ncc(C(=O)c3ccc(C)cc3)c(S(=O)(=O)c3ccc(C)cc3)c2c1 9847440 KCRSZYQOADTAKR-UHFFFAOYSA-N 431.513 4.924 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)CCc3ccccc3Cl)cc2)CC1 10119490 FMIKGPBQUZKTTJ-UHFFFAOYSA-N 427.976 4.606 0 40 IJAB Cc1cc(-c2cncnc2-c2ccc(CNC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)on1 12158990 KYBCIXLCULTMEV-LJQANCHMSA-N 442.519 4.808 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)C4(c5ccccc5)CC4)C3)cc2n1 12257555 RXOOZMNIHWFSRK-INIZCTEOSA-N 442.485 4.748 0 40 IJAB CCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)cc1 12869610 VLDDJZDLAJMUTN-FQEVSTJZSA-N 440.544 4.542 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1F 12869771 AYKKVFFHRKWHPS-IBGZPJMESA-N 444.507 4.509 0 40 IJAB O=C(OCc1cc(Cl)cc2c1OCOC2)c1cc(-c2ccc(Br)cc2)n[nH]1 13137856 HIBIEDNZQAAJBH-UHFFFAOYSA-N 449.688 4.716 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccco1 13512306 IJFZUVMDXGSVKZ-UHFFFAOYSA-N 428.901 4.872 0 40 IJAB Cc1ccc(C2(C(=O)NCc3nnc(SCc4ccccc4)n3C)CCCCC2)cc1 13565268 KOVWUDGZMWHKHW-UHFFFAOYSA-N 434.609 4.934 0 40 IJAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 16098481 ZNQPOSWSOZLAQC-UHFFFAOYSA-N 446.912 4.900 0 40 IJAB COc1cc(NC(=S)NC(=O)C(C)(C)C)ccc1NC(=O)c1cc2ccccc2o1 17094475 BEJIQPZUNBFEFF-UHFFFAOYSA-N 425.510 4.553 0 40 IJAB CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 17886754 KGRDTHKAUXVLSN-GVAUOCQISA-N 442.515 4.917 0 40 IJAB O=C(c1ccc(F)cc1)N1CCC(c2nc(-c3ccccn3)ncc2-c2ccncc2)CC1 19403217 UHLIALOMXPMBQV-UHFFFAOYSA-N 439.494 4.760 0 40 IJAB CCOc1ccc(CN2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1OC 19533838 YRGKTBZZDNFRSC-QGZVFWFLSA-N 434.462 4.801 0 40 IJAB Cc1noc2nc([C@H]3CCCN(C(=O)c4cc(C(C)(C)C)nn4C)C3)cc(C(F)(F)F)c12 19564068 GCQUMRVCFVINKX-ZDUSSCGKSA-N 449.477 4.601 0 40 IJAB CCc1cc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2C[C@@H]2CCCO2)cs1 19637025 AIKDAJWEOFFFDR-SFHVURJKSA-N 442.610 4.787 0 40 IJAB CCn1ncc(CN2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c1C 19693959 PHVYQYGBSQVWPT-LJQANCHMSA-N 439.007 4.767 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCOCC1)c1sc2cccc(Cl)c2c1Cl 19902040 ZSBFHMGVORNFRG-CYBMUJFWSA-N 425.337 4.604 0 40 IJAB Cc1oc2cc(OCCN3C[C@H](C)O[C@@H](C)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 20591007 CPEVVISAEVIBNR-HOTGVXAUSA-N 427.928 4.910 0 40 IJAB biogenic COc1ccccc1NC(=O)c1nn(-c2ccccc2)c2c1Cc1cc(OC)c(OC)cc1-2 20746151 HPHZXMGNQGKALW-UHFFFAOYSA-N 441.487 4.722 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 20802780 QRMWBAJQJVEDPU-RTWAWAEBSA-N 439.943 4.851 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 20897430 UCXIFZDWHWOKES-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 22279594 VRBIQILPPLVLRP-NRFANRHFSA-N 436.577 4.685 0 40 IJAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 22280374 HUJRUDXMPPAFOF-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB Clc1nc2ccccc2cc1CSc1nc(CN2CCOCC2)nc2ccccc12 22358689 BWWSHFNIIVVNTN-UHFFFAOYSA-N 436.968 4.956 0 40 IJAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22427828 UKDGNHBCLOMKSF-QHCPKHFHSA-N 436.577 4.766 0 40 IJAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 22928866 JAIXMWPKMDTQEN-SFHVURJKSA-N 447.048 4.537 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 30751938 LBKFYKFQZHFJNW-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCCC)cc2)cc1OC 32115050 VFVUGGRBXIHMEO-UHFFFAOYSA-N 443.569 4.740 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)Nc2ccc3c(c2)CCC3)cc1 33141799 YYHJVPVKJJGHSS-UHFFFAOYSA-N 426.563 4.623 0 40 IJAB COc1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 33428401 PANZFZJNYBSMOI-UHFFFAOYSA-N 433.533 4.991 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1C 33621361 NYXCPWWFXFMDGJ-UHFFFAOYSA-N 434.879 4.775 0 40 IJAB CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1 35655206 URQWDJKTEBMXPT-INIZCTEOSA-N 435.553 4.584 0 40 IJAB CCC[C@H](C)NC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 36489914 OJSRRWFPZKEZNG-HMHJJOSWSA-N 438.568 4.801 0 40 IJAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)Nc3ccc(-n4cccn4)c(F)c3)c12 40150948 GJTVZFWTBSVWKB-UHFFFAOYSA-N 431.402 4.914 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(C)c1 44902322 SKFHCUDQYPQHHD-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB COc1ccc(CNC(=O)c2cc(-c3sc(-c4ccc(C)cc4)nc3C)n[nH]2)c(OC)c1 49002344 WEUSFZZLTUVIDL-UHFFFAOYSA-N 448.548 4.764 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccc(Cl)cc3)o2)nc2sc3c(c12)CCCC3 57759320 PJKIJLITJDQJMM-UHFFFAOYSA-N 430.942 4.859 0 40 IJAB C[C@H]1CCC[C@](CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)(N(C)C)C1 58168415 PIJIQLGTWGCKHO-XOBRGWDASA-N 442.913 4.785 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCCO3)n1 72372507 WKNUSTPZKBEVCK-LJQANCHMSA-N 436.537 4.647 0 40 IJAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 79191001 LQBJNUPRUZXMRP-YSIASYRMSA-N 439.427 4.886 0 40 IJAB biogenic COc1cccc(C2=CCN(Cc3nc(-c4ccc(OC(F)F)c(OC)c4)no3)CC2)c1 83970570 RCTGUNGBHSFYHD-UHFFFAOYSA-N 443.450 4.645 0 40 IJAB COc1ccc(CN(C(=O)c2cc3cc(Cl)ccc3o2)c2cnn(C)c2)c(OC)c1 84318579 URJMFDRNUBMIGZ-UHFFFAOYSA-N 425.872 4.684 0 40 IJAB CCOC(=O)Nc1ccc(Br)cc1NC(=O)Cc1c[nH]c2cccc(C)c12 97230298 MBLVMYYXDMLHBI-UHFFFAOYSA-N 430.302 4.988 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)cc1 100672047 CFSZFMYIJSPNQY-UHFFFAOYSA-N 436.508 4.572 0 40 IJAB O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 101240730 LHPQSRRKPNSPDW-ZIAGYGMSSA-N 429.303 4.675 0 40 IJAB CC1=C(c2ccccc2)[C@]2(C)[C@H]1[C@@H]1C=C[C@@H]2n2c(=O)n([C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c(=O)n21 104293631 HJIBMEMUSZKZAV-NEZUKMHGSA-N 443.591 4.974 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(C)cc1 113965754 QPUUNQOLMIVBKH-HXUWFJFHSA-N 437.005 4.771 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C 220260030 YAPAVEOLKFZRST-CABCVRRESA-N 443.396 4.642 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 222947538 VGOOBNUCQZHIGQ-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 223084193 FFCOOGIXHOIKQE-IBGZPJMESA-N 430.589 4.701 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F 223135654 SPQANVWOEOYEAY-DLBZAZTESA-N 434.552 4.530 0 40 IJAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)o2)cc1Cl 223634078 BMQDWNNYNZBQRQ-SFTDATJTSA-N 427.957 4.658 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C 224135814 FLVRFFNEVRWURB-IBGZPJMESA-N 430.589 4.557 0 40 IJAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 224177885 ZSSWJKPLWRBKTM-GOTSBHOMSA-N 440.528 4.748 0 40 IJAB CC[C@H](CNC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)Cc1ccccc1 224256672 IWBJHCRCGJSHHP-FQEVSTJZSA-N 436.577 4.510 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC2CCCC2)cc1 224397216 WCARNEHYELRGDU-XMMPIXPASA-N 440.559 4.633 0 40 IJAB CCOC(=O)c1ccc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)cc1 224878773 MQBVXLNRHDEVLE-UHFFFAOYSA-N 443.297 4.852 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225092397 KLAZBWYWQLZGIH-QFIPXVFZSA-N 430.976 4.833 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1 225137457 RDNQIOGQZWGOTF-INIZCTEOSA-N 437.367 4.706 0 40 IJAB Cc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4cccc5occc45)C3)CCOCC2)cc1 257260552 LDJBYLARCHMUHN-NRFANRHFSA-N 433.548 4.507 0 40 IJAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H](c2cccc(Cc3ccccc3)n2)C1 257280438 OKVKFXKBUKYPRL-VWLOTQADSA-N 436.559 4.937 0 40 IJAB CC(C)n1c(CN2CCO[C@@H](c3cccc(Nc4ccc(F)cn4)n3)C2)nc2ccccc21 257305118 SOMQCAWRCAHHBS-JOCHJYFZSA-N 446.530 4.863 0 40 IJAB Cc1cc(Cc2cccc(Cl)c2)cc([C@@H]2CN(C(=O)Cc3csc(C)n3)CCO2)n1 257328216 XERTUWKXONMGTR-QFIPXVFZSA-N 441.984 4.542 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c1 260914887 BUZMSJYORGCHOE-HXUWFJFHSA-N 442.625 4.606 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)N1CCCCC1 408564114 XWZUPXQPYRWQIE-UHFFFAOYSA-N 428.341 4.812 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(OC(C)C)c3)cc2)cc1 408614920 JSKBQDPQTWMXEK-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1 408647287 WVBIPXZOZSDCOE-AWEZNQCLSA-N 435.749 4.965 0 40 IJAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc(Cl)c1O 408801482 TZCSYMQGBQXAQF-UHFFFAOYSA-N 440.328 4.869 0 40 IJAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2cccc(C)c2)C1=O 409014111 OXSONKPADJJZCF-RBYWHNRPSA-N 425.506 4.562 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 409155197 QHHXARBJPVLQGI-YQNUULROSA-N 428.485 4.678 0 40 IJAB COc1ccc(-c2noc([C@H](NC(=O)COc3ccc(Cl)c(C)c3)C(C)C)n2)cc1 585152251 GZHLKSKTGNPZEG-HXUWFJFHSA-N 429.904 4.599 0 40 IJAB CCOc1ccc(CC(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cc1 643575778 KVIPTQWSUGHUMG-RPWUZVMVSA-N 435.612 4.714 0 40 IJAB CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(N2CCOCC2)cc1 953655 PMFYYHOMFCWACB-UHFFFAOYSA-N 425.916 4.954 0 40 IJAB COc1ccc(CCNC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1OC 1327228 HNZAHCHWTBYBKD-UHFFFAOYSA-N 441.622 4.610 0 40 IJAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1[C@@H](C)CCC[C@@H]1C 1355098 MDCYZYMRRJENHL-ROUUACIJSA-N 439.531 4.926 0 40 IJAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CC)NC(=O)OCc3ccccc3)c12 2091940 SDHASOISXVTUKX-IBGZPJMESA-N 437.492 4.664 0 40 IJAB biogenic COc1ccc(OCCC(=O)O[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 3300243 NXYQIMIOTDEDBJ-GOSISDBHSA-N 435.476 4.827 0 40 IJAB Cc1sc2nc(COC(=O)c3cc(-c4ccco4)nc4ccccc34)[nH]c(=O)c2c1C 3302818 GYZFYDHDKGVBML-UHFFFAOYSA-N 431.473 4.767 0 40 IJAB COc1cccc(NC(=O)[C@H](CC(=O)N2CCCc3ccccc32)C(=O)c2ccccc2)c1 3418240 KLLVMRGVCJSPJN-HSZRJFAPSA-N 442.515 4.502 0 40 IJAB COc1ccc([C@H](Nc2ccccc2)c2nnnn2-c2cc(Cl)ccc2C)cc1OC 4042551 LFGWJBJNPYXFRK-QFIPXVFZSA-N 435.915 4.843 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1C 5949352 FXTLALYTGTYEIQ-UHFFFAOYSA-N 430.533 4.835 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 8832505 PIPMNHFEDLPEMV-UHFFFAOYSA-N 443.547 4.577 0 40 IJAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC(c2nc3ccccc3s2)CC1 8924246 KVGLJVYMORDTMZ-UHFFFAOYSA-N 441.940 4.654 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c1C 8966069 KPUKTMBEJVVNSO-ZDUSSCGKSA-N 445.610 4.963 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1 9094714 IHDHCYNVIBOMEP-SHTUXQJQSA-N 435.351 4.522 0 40 IJAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Br)c(C)n1 9192331 YUSBSSIERUKALF-FPYGCLRLSA-N 426.108 4.576 0 40 IJAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccc(C(N)=O)cc3)nc2c1 9255511 YHDOBIGWQDIVGK-UHFFFAOYSA-N 443.528 4.740 0 40 IJAB CC1(C)Cc2c(sc(NC(=O)N3CCC(Cc4ccccc4)CC3)c2C(=O)O)CO1 9435896 HBRKJNOTRDHJAJ-UHFFFAOYSA-N 428.554 4.784 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)n2CC(C)C)cc1 9496460 VNQZMENGEWDQMQ-UHFFFAOYSA-N 443.573 4.626 0 40 IJAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2oc3ccc(F)cc3c2C)c1C 9591402 QUYTWGPTUBKWKP-IBGZPJMESA-N 438.499 4.757 0 40 IJAB O=C(CSc1nnc(-c2cccs2)o1)N1CCC(c2nc3ccccc3s2)CC1 9609722 SEWANBDHVCKRNJ-UHFFFAOYSA-N 442.591 4.906 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c(Br)c1 11252555 OWWBPCYZHUAFGH-UHFFFAOYSA-N 437.721 4.555 0 40 IJAB CCOC(=O)c1c(NC(=O)c2sc3nc(C)cc(C)c3c2N)sc2c1CCCC2 11991197 OJBDGIDAFFOBDW-UHFFFAOYSA-N 429.567 4.865 0 40 IJAB Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@H]1CCCN1C(=O)CCc1ccccc1 12085345 VYWGIBIFPUWUAV-LJQANCHMSA-N 442.481 4.953 0 40 IJAB O=C(COc1ccc(-c2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 12697402 DQUSKLFDCYQROS-UHFFFAOYSA-N 438.409 4.971 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 12748762 WGZTVIKAPINYNE-HSZRJFAPSA-N 435.955 4.892 0 40 IJAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1 12850585 GDDXHQCCFBUNQF-PMACEKPBSA-N 444.457 4.790 0 40 IJAB Cc1cc(C)cc(N(C(=O)[C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cs2)c1 13012011 CJKAKKVLSBTNKN-QGZVFWFLSA-N 444.553 4.665 0 40 IJAB Cc1cc(C(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c(C)n1-c1nccs1 13027126 XDNUMSOWVFWITO-UHFFFAOYSA-N 431.517 4.627 0 40 IJAB Cc1ccc(Cn2cc(C(=O)NCCCn3nc(C)cc3C)c(-c3ccc(C)cc3)n2)cc1 13112995 CBKXNVMGKQHYMA-UHFFFAOYSA-N 441.579 4.849 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)N4CCc5ccccc54)o3)cc2C1 13116222 UBCKUWSZNMXCEY-KBPBESRZSA-N 425.579 4.993 0 40 IJAB C[C@@H]1CCCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1 13670041 ZQKSMODKMPCBGF-OAQYLSRUSA-N 448.588 4.954 0 40 IJAB COc1ccc(-c2csc3c2NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 15106967 RUQZCGSLUDJQIR-OAHLLOKOSA-N 425.506 4.924 0 40 IJAB COc1ccccc1N1C(=O)N(Cc2cccc(Cl)c2)c2ccccc2S1(=O)=O 15826603 XPXSERHDKIDNTI-UHFFFAOYSA-N 428.897 4.684 0 40 IJAB Cc1nc2cc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)ccc2s1 17144137 JZPYLQXZMJIVCN-UHFFFAOYSA-N 443.594 4.810 0 40 IJAB O=C(Cc1cccs1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19343191 CWQAUYZNDYROJJ-HXUWFJFHSA-N 441.560 4.611 0 40 IJAB CC(C)c1ccc(CN2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)cc1 19453206 MFQMLPUZMBUBED-MHZLTWQESA-N 428.580 4.577 0 40 IJAB CCSC1=NC2(CCN(C(=O)Nc3ccccc3C)CC2)N=C1c1ccc(OC)cc1 20578453 HCFATMCLSVPNDB-UHFFFAOYSA-N 436.581 4.982 0 40 IJAB CCCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1 20633370 VVSMWCMAAPJCHO-HSZRJFAPSA-N 435.524 4.694 0 40 IJAB C[C@H](CCc1ccco1)NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24970366 NWFAJIUVTBTPGB-CYBMUJFWSA-N 429.870 4.701 0 40 IJAB C[C@@H](C(=O)Nc1ccc(Br)cc1C(F)(F)F)n1cc(Br)cn1 28224309 VUALBPFFSKCSSW-ZETCQYMHSA-N 441.045 4.627 0 40 IJAB Cc1nn(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)c(C)c1Br 28247232 YSGBRWYDLVSARD-UHFFFAOYSA-N 439.107 4.859 0 40 IJAB CCn1nc(C)c2c(C(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)cc(C)nc21 28574706 OAJTUZWJSNDKAC-UHFFFAOYSA-N 442.445 4.833 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1 35429550 WUNDZOZLPIBBQG-QGZVFWFLSA-N 449.532 4.603 0 40 IJAB CN(C)[C@@H](CNC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)c1ccsc1 40071014 KCGQTGLDGIPFAD-NRFANRHFSA-N 436.606 4.949 0 40 IJAB CC(C)c1ccc(OCC(=O)NCc2ccc(CN3CCCC3)cc2)c(Br)c1 44872457 PPSYJDMBMUQCMG-UHFFFAOYSA-N 445.401 4.864 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cc1F 48299199 PXHZYBGZKQMMBI-UHFFFAOYSA-N 449.345 4.683 0 40 IJAB COc1ccc2c(ccn2CC(=O)Nc2nc(-c3ccc([C@H](C)NC(C)=O)cc3)cs2)c1 58976725 UPCYUKFGGCNTOQ-HNNXBMFYSA-N 448.548 4.609 0 40 IJAB CCn1nc(C)c2nc(SCc3cc(C)ccc3C)n(Cc3ccc(OC)cc3)c(=O)c21 64817250 WFSCKHUXXBCLFV-UHFFFAOYSA-N 448.592 4.887 0 40 IJAB Cc1cccc(N2CCN(c3c(C(=O)N4CCCC4)cnc4ccc(F)cc34)CC2)c1C 67287974 UFHZHTQVCLLYIB-UHFFFAOYSA-N 432.543 4.553 0 40 IJAB Cc1c(C)n(C2CCCCC2)c2ncnc(OC3CCN(C(=O)c4ccncc4)CC3)c12 72335998 DGAUJWXXBUGCAE-UHFFFAOYSA-N 433.556 4.632 0 40 IJAB Cc1cccc(CNC(=O)C2(Cc3cccc([C@@H]4CCCN(C(C)C)C4)c3)CCOCC2)n1 72372267 URYSSRJTFMPEFB-RUZDIDTESA-N 449.639 4.634 0 40 IJAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCc2nc(-c3cccc(F)c3)sc2C1 72392015 VESRIXITGSEGNJ-FQEVSTJZSA-N 438.524 4.706 0 40 IJAB CCOc1ccc(-c2nc(CC(=O)N(C)Cc3cc(Br)cn3C)cs2)cc1 79102726 HINIIQMPATWDCZ-UHFFFAOYSA-N 448.386 4.511 0 40 IJAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)Nc1nnc([C@H]2CCCO2)s1 79464621 AEMJPCDJMHNGFK-ZIAGYGMSSA-N 442.368 4.847 0 40 IJAB Cc1nc(-c2ccccc2Cl)sc1CNC(=O)[C@H]1CC(=O)N(c2cccc(F)c2)C1 90593250 LQZRITZXTTXTBN-AWEZNQCLSA-N 443.931 4.580 0 40 IJAB O=C(Nc1c(Br)cc(F)cc1Br)c1ccccc1-n1cccn1 96006646 YKNULNIMCBQEEG-UHFFFAOYSA-N 439.082 4.789 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1Cl)CC2)NC1CC1 96465768 UAYUFMVQSQNMOD-SSZFMOIBSA-N 432.907 4.810 0 40 IJAB CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)Cc2ccc(C)c(C)c2)CC1 100688389 LPTVQUIHKCKYNP-PUZFROQSSA-N 449.620 4.905 0 40 IJAB Cc1cc(C)cc(Nc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 101093322 PGTVMEOVVYIARX-MTPGRUBUSA-N 427.932 4.637 0 40 IJAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc(Br)c1O 222578205 UMAQSFPYIIQMLX-JECHBYEQSA-N 434.359 4.538 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1C 222848313 RFBPJONIFMBKMZ-GOSISDBHSA-N 430.976 4.668 0 40 IJAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C)CC(C)(C)O2 222874400 UVUYCKGZESAHSB-LJQANCHMSA-N 433.570 4.716 0 40 IJAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222893018 IPCRSNFMVFZMOV-SFHVURJKSA-N 428.548 4.660 0 40 IJAB COC(=O)c1ccc(NCc2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223414968 NREUBOOPZDUXJP-UHFFFAOYSA-N 430.913 4.540 0 40 IJAB CC(C)c1ccc(-c2noc(CNS(=O)(=O)Cc3ccc(Cl)cc3Cl)n2)cc1 223630182 LVOOWMNQUGXDER-UHFFFAOYSA-N 440.352 4.786 0 40 IJAB O=C(c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl)N1CCCCCC1 224066418 DBTURFNMJHXBQD-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NCC(C)C)c1 224165427 VSHJPSOSFWPWTE-OAQYLSRUSA-N 438.612 4.861 0 40 IJAB CN(c1ccc(Cl)c(C(=O)Nc2c(F)cccc2F)c1)S(=O)(=O)c1ccccc1 224334863 LUDJYVMTMLDWDO-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(F)c3)c(Cl)c2)cc1 224499402 SEJXNKDVPCLXKN-UHFFFAOYSA-N 446.931 4.543 0 40 IJAB Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1 224860187 VRHBSUJAIMSPPE-YADHBBJMSA-N 447.951 4.803 0 40 IJAB CCOC(=O)CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc2ccccc2c1 225062431 MPTJOYWLBQSLIN-UHFFFAOYSA-N 437.439 4.617 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(OC)cc1 225123496 RGXFIGAPJAAYLN-RUZDIDTESA-N 436.596 4.802 0 40 IJAB CCOC(=O)c1ccc(NC(=S)NCCSCc2ccccc2F)cc1Cl 225413810 OXCIDROFEZMJNV-UHFFFAOYSA-N 426.966 4.876 0 40 IJAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccccc3)n2)CC1 225927841 YHXBMJYACZVQJB-IBGZPJMESA-N 438.645 4.578 0 40 IJAB COc1ccc(OCC(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cc1 257290743 QEDITFBAHSPDGQ-OAQYLSRUSA-N 426.900 4.670 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)Cc3sc(C)nc3C)o2)c1 257294292 QTLHEWGFDKNGNK-HXUWFJFHSA-N 425.554 4.644 0 40 IJAB Cc1cccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)c1 408561130 GSICLVQVEDZMOV-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1 408627853 QGPARYSEJRZADG-UHFFFAOYSA-N 433.316 4.808 0 40 IJAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 409193133 CMBPOKLOIUAIGX-HYARGMPZSA-N 428.488 4.676 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc(OC)cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409346727 PKZLVDLTLSUQPY-CEQIKUNHSA-N 426.479 4.539 0 40 IJAB Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)cc1C 702450 MVFFXDSIRHRUOU-MRXNPFEDSA-N 448.778 4.855 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)cc1OC 843537 QPORURBHTOPERQ-RPBOFIJWSA-N 438.487 4.508 0 40 IJAB COC(=O)c1cc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)ccc1Cl 996388 UZDCFTVVBISCPY-UHFFFAOYSA-N 444.668 4.843 0 40 IJAB CN(C)c1ccc(-c2noc(C3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)cc1 1359326 ZSHWUHCMIIEVJX-UHFFFAOYSA-N 425.920 4.868 0 40 IJAB Cc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 1442338 MQLOMUANGAHIID-JOCHJYFZSA-N 431.467 4.500 0 40 IJAB CCCCOC(=O)[C@H](C)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O 1784726 VXMPIKVBOIMHQI-INIZCTEOSA-N 441.553 4.540 0 40 IJAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1Cl 2427344 IKHGIXKEHHIWEM-UHFFFAOYSA-N 446.941 4.898 0 40 IJAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)cc1 2925064 XMXUMOWLKPVKKB-UHFFFAOYSA-N 431.583 4.634 0 40 IJAB Cc1ccc2c(c1)c1c(n2C[C@@H](O)CNc2ccc(Br)cc2)C(=O)CCC1 3628140 RWYBMCIWXSAAMA-KRWDZBQOSA-N 427.342 4.704 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccccc2Br)c(-n2nc3ccccc3n2)c1 8721996 LRIRYZBMLVSFEA-UHFFFAOYSA-N 437.297 4.509 0 40 IJAB COCCn1c(SCc2cc(Cl)c3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 8745703 ZEGBZVQQKUKRSL-UHFFFAOYSA-N 438.336 4.919 0 40 IJAB O=C(CSc1ccccc1C(=O)NCc1ccc(Cl)cc1Cl)NCc1ccco1 8899866 NQNMFERJWCIILM-UHFFFAOYSA-N 449.359 4.925 0 40 IJAB CCn1c(CSc2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9126781 HZESWJMBYUNRGM-UHFFFAOYSA-N 445.610 4.532 0 40 IJAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1cccc2ccccc12 9190811 BKRTZTGLYPIPHC-UHFFFAOYSA-N 432.480 4.961 0 40 IJAB COc1ccc([C@H](NC(=O)c2ccccc2SCC(=O)NC(C)C)c2ccccc2)cc1 9223955 AWJRJWWOMAPNBO-RUZDIDTESA-N 448.588 4.831 0 40 IJAB CC[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1 9390817 VAPGPONIIBUZHJ-CQSZACIVSA-N 430.961 4.750 0 40 IJAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1)(C3)C2 9613149 TYWHUKRREHBCEQ-KIDGDNONSA-N 431.532 4.629 0 40 IJAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 9663690 QUMAGRUMLVRSRX-UHFFFAOYSA-N 445.386 4.691 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3C(C)C)c2C)no1 9666550 QXHXTSUYCGTHLA-UHFFFAOYSA-N 436.537 4.656 0 40 IJAB Cc1cccc2sc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12 9714926 MKMWNOIQYMPFNB-UHFFFAOYSA-N 441.509 4.797 0 40 IJAB O=c1[nH]c2ccccc2n1CCCSc1cc(C(F)(F)F)c2cc3c(cc2n1)OCO3 9849112 KBBHDKTUFVCVPJ-UHFFFAOYSA-N 447.438 4.808 0 40 IJAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 10026935 LPDCYHGNBLGWTK-HXUWFJFHSA-N 435.549 4.650 0 40 IJAB CN1C(=O)Cc2cc(C(=O)CSc3ncnc4sc(-c5ccccc5)cc34)ccc21 10029246 VNALCZIWLZDEEC-UHFFFAOYSA-N 431.542 4.852 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc(COc2ccccc2)o1 10562789 JNWIIKONOJAEIR-AWEZNQCLSA-N 429.856 4.705 0 40 IJAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cccc3s2)cc1 12140031 YFWNXZIKARNISQ-UHFFFAOYSA-N 437.974 4.623 0 40 IJAB Cc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1Cc1cccs1 12687997 FEPQDOBDOJNMFO-UHFFFAOYSA-N 436.558 4.760 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 13027194 HQMWQTSFXWFBEF-QHCPKHFHSA-N 436.533 4.661 0 40 IJAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1cccnc1)C(=O)Cc1cccs1 13498219 FFBKCBIMGLGSEX-RUZDIDTESA-N 447.604 4.823 0 40 IJAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1ccccc1C(=O)Nc1ccccc1 14255526 UUVFNCCMSLAFLZ-UHFFFAOYSA-N 434.517 4.831 0 40 IJAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1ccc(N2CCCC2=O)cc1 14673212 HKZYUKOKVOXJNA-UHFFFAOYSA-N 429.307 4.617 0 40 IJAB O=C(c1ccco1)N1CCN(c2ccc3cccc(OCc4cccc(F)c4)c3n2)CC1 15390717 YRGPNFBKSKPELM-UHFFFAOYSA-N 431.467 4.508 0 40 IJAB Cc1ccc(C(=O)N[C@H](OC[C@H]2CCCN3CCCC[C@@H]23)C(Cl)(Cl)Cl)cc1 16041345 ZOLFVJQELZIKQS-ZIFCJYIRSA-N 433.807 4.702 0 40 IJAB biogenic CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc(F)cc2)no1 16846943 GOKSQMBHLZUZDK-UHFFFAOYSA-N 433.461 4.568 0 40 IJAB CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)[C@H]2CC=CCC2)C1 19447235 YXZHYZNJVSKZEY-FIPFOOKPSA-N 445.607 4.638 0 40 IJAB COCCOc1ccc(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1 19568889 NOTASRAMIWZEQD-QGZVFWFLSA-N 449.473 4.955 0 40 IJAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1 19689421 JOEPWTVWJWFQNQ-HSZRJFAPSA-N 443.526 4.736 0 40 IJAB COc1ccc(-c2cc(C)nc([C@H]3CCCN3C(=O)Cc3cc(OC)ccc3OC)c2)cc1 19691333 YFVVQCLILVGDBW-RUZDIDTESA-N 446.547 4.989 0 40 IJAB CC(C)C[C@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 20488545 ZFMBEBWKVRVBAF-SFHVURJKSA-N 443.396 4.663 0 40 IJAB CCc1cccc(C)c1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 22038796 LUROGABENYDKEF-UHFFFAOYSA-N 425.576 4.884 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)cc1Cl 22387169 KNIUIPAFVWOBSF-UHFFFAOYSA-N 438.933 4.683 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN[C@H](c1ccc2c(c1)CCC2)c1cccs1 22791554 PZPJWRUHGWZFCU-WGDIFIGCSA-N 445.588 4.680 0 40 IJAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCc4sccc4[C@@H]3c3cccs3)ccc21 24768602 MTUFFATYIWHDCP-OAQYLSRUSA-N 435.574 4.636 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 24860786 SLLMOECCGFRWHL-UHFFFAOYSA-N 445.350 4.566 0 40 IJAB O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nc(/C=C/c3cccs3)nn12 27022389 UEMSCQPNYHGQHW-JTHDKOFASA-N 443.553 4.510 0 40 IJAB COc1ccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)n2C[C@@H]2CCCO2)cc1 32384208 UUQDREAPKRFRBQ-QFIPXVFZSA-N 447.564 4.611 0 40 IJAB CCOC(=O)c1sc(-c2ccc(Br)cc2)cc1NC(=O)C1CCOCC1 32768207 NVEJPFMNAGDRNP-UHFFFAOYSA-N 438.343 4.719 0 40 IJAB COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(C)cc1 35292101 CMBJTBTXRQTXPR-UHFFFAOYSA-N 427.888 4.606 0 40 IJAB CCn1ncc([C@@H](C)NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3CC)c1C 36613524 UCQACSHKWSAROP-MRXNPFEDSA-N 430.556 4.751 0 40 IJAB CC1CCN(c2ccc(-c3ccc(NC(=O)c4cc(=O)c5ccccc5o4)cc3)nn2)CC1 38788396 MFWYCPRNLJANDV-UHFFFAOYSA-N 440.503 4.739 0 40 IJAB Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)NC[C@@H](C)CN1CCCCC1 40157747 XZVWRBYCOUTNIE-OAHLLOKOSA-N 434.005 4.814 0 40 IJAB CC(=O)Nc1cccc(CN2C(=O)[C@@H](Oc3ccccc3F)[C@H]2c2cc(F)ccc2F)c1 40157770 XSRYKYCMQKYMQB-PKTZIBPZSA-N 440.421 4.593 0 40 IJAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OC(C)=O 59418222 NDOPUSPJYBQEPQ-RQZCQDPDSA-N 433.869 4.523 0 40 IJAB O=C(Nc1ccc(O)cc1)C1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1 84405328 IUQSHRDIQKHRPX-QZTJIDSGSA-N 433.335 4.680 0 40 IJAB CC(C)c1noc(CCCC(=O)NCCN(C(=O)OC(C)(C)C)C2CCCCCC2)n1 84631112 HVKDXVZEAHEOSN-UHFFFAOYSA-N 436.597 4.592 0 40 IJAB CN(C)c1ccc(-c2nc3n(c2NC(C)(C)C)CCN(C(=O)NCc2ccccc2)C3)cc1 100473360 SZFHQMHKNDQVPK-UHFFFAOYSA-N 446.599 4.552 0 40 IJAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102329326 UKFUSVVOLJNPEO-XEYPJELSSA-N 447.512 4.816 0 40 IJAB CSc1ccccc1NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 113961125 ZONYYBZYWMUPJR-UHFFFAOYSA-N 446.516 4.612 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220713601 CMSUEBGEBKZUNI-QGZVFWFLSA-N 429.369 4.794 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(N4CCCCS4(=O)=O)cc3)ccc21 222584392 BCOZUCARWJQPNT-UHFFFAOYSA-N 447.560 4.997 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1 222981061 KROQRNFDPKIENT-MRXNPFEDSA-N 436.980 4.905 0 40 IJAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 223241855 HUCHHLDHFVIKRF-VXKWHMMOSA-N 441.000 4.919 0 40 IJAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c1C 224265535 QWGNXDKRKKKCHC-BJKOFHAPSA-N 434.609 4.940 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 224975580 AOOAGABUIUZRBE-LEWJYISDSA-N 426.626 4.869 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225072940 CICYXHGLNRFOIH-NRFANRHFSA-N 433.017 4.907 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccc(Cl)cc1 225165680 HSIMIKWTRLNTNU-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(C)cc2OCC(=O)O)C1 257313527 UTACEQITIMCDGF-XJUOHMSHSA-N 431.916 4.599 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1c(Cl)cccc1Cl 408579139 MYEWNXFHWJNNTR-UHFFFAOYSA-N 435.332 4.827 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1cccc(C(=O)O)c1 408598728 AEKDXCZHYODPRK-UHFFFAOYSA-N 442.500 4.635 0 40 IJAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1Cl 408663804 OCLGOAIFNVYPAI-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)s1 408688830 REGRTKVKFRGVAJ-KRWDZBQOSA-N 444.516 4.784 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 408695424 UMNWUXYRWFILNQ-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB CC(C)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)Nc1cccc(-c2cc[nH]n2)c1 509951963 BEKVDYZOAKTSKL-RUZDIDTESA-N 426.520 4.552 0 40 IJAB COc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(C(=O)c3cccc(OC)c3)n2)cc1 575442823 DDQGKOJTESOQNM-UHFFFAOYSA-N 444.491 5.085 0 40 IJAB CC(C)CN(CCC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccccc1Cl)O2 585267117 JKVZVQSYQXBKAV-DEOSSOPVSA-N 429.944 4.849 0 40 IJAB CN1CCN(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)[C@H](c2ccccc2)C1 1666170013 MLRHMNXFTJBTDQ-QHCPKHFHSA-N 442.968 4.810 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccs2)n2nc(-c3ccccc3Cl)nc2N1 645591 QRGGYQCYPIBRDM-IBGZPJMESA-N 448.939 4.983 0 40 IJAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(CC)cc1 2061457 OFJYFJAKRYDRQF-UHFFFAOYSA-N 443.521 4.612 0 40 IJAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1 2474745 MJVVBWQZFWJWOP-KXBFYZLASA-N 444.413 4.833 0 40 IJAB O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(Br)cc1Cl 2643516 XSXAAGLZFVPTHS-UHFFFAOYSA-N 429.767 4.894 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC)c(C)oc3c3ccccc23)cc1 8438990 MAWAOGAOUVQLEI-UHFFFAOYSA-N 439.489 4.881 0 40 IJAB CCOc1ccc(C(C)=O)cc1CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 8965920 WYBOBFLDNYZSLK-OAHLLOKOSA-N 442.560 4.923 0 40 IJAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 8981893 HDWBVROOIKIGHV-UHFFFAOYSA-N 447.560 4.560 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1C 9169385 UVAMRRUQXOOBQC-UHFFFAOYSA-N 444.597 4.902 0 40 IJAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2c1 9427633 BNYHQLAPJQRTCA-UHFFFAOYSA-N 443.594 4.586 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NC12CC3CC(CC(C3)C1)C2 9444009 HHVQQPYGLINCKF-UHFFFAOYSA-N 445.588 4.563 0 40 IJAB Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(-c4ccccc4)cc3)co2)n1 9829270 QIFRRWGBSPPJSH-UHFFFAOYSA-N 430.485 4.917 0 40 IJAB CCOc1ccc2ncc(C(=O)c3ccc(OC)cc3)c(S(=O)(=O)c3ccccc3)c2c1 9847429 UFLUXDLBJUASBA-UHFFFAOYSA-N 447.512 4.706 0 40 IJAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3F)nc2s1 9970688 TYUUXIAAQABOSW-UHFFFAOYSA-N 443.525 4.532 0 40 IJAB CCCCOc1ccc(S(=O)(=O)NCCc2csc(-c3ccc(OC)cc3)n2)cc1 11758714 QEDFAOFKYYKEBO-UHFFFAOYSA-N 446.594 4.519 0 40 IJAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(Br)cc2)cc1 12344080 SEWQTJZBKGCAOC-FQEVSTJZSA-N 426.314 4.896 0 40 IJAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(SCc2ccccc2)nc2ccccc21 12520435 QXOMGQPXJIMGJK-QGZVFWFLSA-N 445.544 4.935 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1 12542096 UJIJVMAEOQMMRF-JTSKRJEESA-N 440.906 4.719 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)cc1OCC 12632686 YHEMCBDMYFQLSL-UHFFFAOYSA-N 427.419 4.780 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N[C@H](C)c1ccccc1Br 12857049 IDTJVEAUTWHBPL-OAHLLOKOSA-N 441.373 4.871 0 40 IJAB Cc1ccc([C@@H](NC(=O)COc2ccc(Br)cc2)c2cccnc2)cc1C 15839794 ZQUYTKGKHXZZIB-JOCHJYFZSA-N 425.326 4.746 0 40 IJAB CCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1 16734952 LDWNTIBSOSDPIS-KOAZRBSPSA-N 437.952 4.701 0 40 IJAB O=C(c1ccccn1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 19373130 XZAKEJFKZGYFDG-FQEVSTJZSA-N 436.519 4.697 0 40 IJAB CC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)C2CCCCC2)C1 19449131 OGLIFHYUJYRRNJ-HHHXNRCGSA-N 433.596 4.615 0 40 IJAB Cc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4cc(C(C)(C)C)nn4C)CC3)noc2n1 19569083 LUPVJONUOHYEIJ-UHFFFAOYSA-N 449.477 4.601 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC(c2nc(N(C)C)ncc2-c2ccc(F)cc2)CC1 19695281 OHOWKMICWCVVIM-UHFFFAOYSA-N 448.542 4.686 0 40 IJAB Cc1cccc(CNc2n[nH]c3nc([C@H]4CCCN(Cc5ccccc5F)C4)ccc23)n1 19742577 UEFJHELKWRXETO-IBGZPJMESA-N 430.531 4.792 0 40 IJAB O=C(NC(=S)Nc1ccc(N2CCCCC2)c(F)c1)c1ccccc1Br 21577156 RPFXDXJHOCBUJX-UHFFFAOYSA-N 436.350 4.705 0 40 IJAB COc1ccccc1-c1noc(CSc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)n1 23222784 VPIKMRIOOVBUDF-NSHDSACASA-N 439.566 4.749 0 40 IJAB COc1ccc(CN2CCN(C(=O)c3ccccc3Nc3ccc(F)cc3)CC2)cc1OC 23739296 ZNPPCAHGPAKSJM-UHFFFAOYSA-N 449.526 4.545 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)c1ccc[nH]1 28678242 JXAACBVVZDELQK-UHFFFAOYSA-N 430.320 4.939 0 40 IJAB CCc1sc2nc(S[C@@H](C)c3nc(C)no3)n(-c3cccc(OC)c3)c(=O)c2c1C 32906004 XQLQIOWPLWUCJU-LBPRGKRZSA-N 442.566 4.871 0 40 IJAB Cn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc2c(c1)OCCCO2 33087510 FMLOPJDNOBMJPR-UHFFFAOYSA-N 446.532 4.527 0 40 IJAB COc1ccccc1NC(=O)COc1ccccc1-c1noc(COc2cccc(C)c2)n1 33325087 ZCPFLYZEGUFBSD-UHFFFAOYSA-N 445.475 4.650 0 40 IJAB C[C@@H]1CC[C@@H](C(N)=O)CN1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 40135316 WFTGMOCJRSNAQJ-NVXWUHKLSA-N 429.549 4.511 0 40 IJAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc2ccccc2c1 45265919 VSXLKTLAUZKAIH-UHFFFAOYSA-N 438.940 4.932 0 40 IJAB Cc1ccc(-c2noc(-c3cccnc3SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1 49407048 PRDAEAITUSHUAT-UHFFFAOYSA-N 446.488 4.567 0 40 IJAB O=C(COC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)c1c[nH]c2ccccc12 49580899 UKGVNDAUERDOQU-UHFFFAOYSA-N 440.499 4.599 0 40 IJAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)c(OC)c1 59294602 CBNFMMWCLKFRSC-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB COc1cc(/C=C/C(=O)NCCCC(=O)O)ccc1OCc1ccc(C(C)(C)C)cc1 62715796 AFBXNQFLROWCFX-GXDHUFHOSA-N 425.525 4.566 0 40 IJAB O=C(Nc1nc2c(s1)CN(C(=O)Nc1ccc(Cl)c(Cl)c1)CC2)c1ccco1 70638580 WLTDSRYSACZYAK-UHFFFAOYSA-N 437.308 4.885 0 40 IJAB Cc1cccc(-c2noc(CN3CCC4(CC3)C[C@H]4c3nnc(-c4ccccc4)o3)n2)c1 71889688 VJYUHELNCGWPTB-FQEVSTJZSA-N 427.508 4.865 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccc(NC(=O)OC(C)(C)C)nc2)cc1 72214356 YREIUQVPBLZNIE-LJQANCHMSA-N 431.558 4.653 0 40 IJAB COc1cccc([C@@H]2CC(c3ccsc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC 89638863 QHRIQWZIGJBOQP-FQEVSTJZSA-N 442.562 4.614 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O)N1CCCCC1 106756221 SBSKSESLIFVMFE-PDGQHHTCSA-N 430.913 4.649 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 108188996 DFOSBLSAXILBLK-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC[C@@H](C(=O)Nc1cc(C)ccc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220690680 MMUXHJCZZVMURL-SFHVURJKSA-N 429.369 4.794 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220697667 DKXMJTZNNYMXEH-KUHUBIRLSA-N 443.396 4.724 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc2ccccc12 222856184 OEWSBFSQWXHFQA-UHFFFAOYSA-N 436.577 4.643 0 40 IJAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 223077109 UZMKNEWMBUQAOH-UHFFFAOYSA-N 448.906 4.957 0 40 IJAB Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1 223814269 YODAGJMGTTYOCW-KRWDZBQOSA-N 430.951 4.806 0 40 IJAB O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224019571 DYJSFTCYONWDQR-QUJCMNEKSA-N 439.364 4.713 0 40 IJAB COc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1 224083579 MXMSJIFXUCQCSS-XLNRJJMWSA-N 434.561 4.585 0 40 IJAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(=O)OC 225778538 LAHXWKMXTXUFMD-MRXNPFEDSA-N 445.943 4.991 0 40 IJAB Cc1cc(N)cc(Br)c1NC(=O)C(C)(C)Oc1ccc(Br)cc1 227145592 CAQHZQGWWQXMEG-UHFFFAOYSA-N 442.151 4.898 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1NC(=O)c1ccccc1F 408550655 GAWPHELWGDZFCU-UHFFFAOYSA-N 428.485 4.504 0 40 IJAB COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 408761014 BRMTVACLZLIFAP-STZFKDTASA-N 427.456 4.876 0 40 IJAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 409178726 MUFDXTBAPPKWFQ-VCHYOVAHSA-N 430.913 4.722 0 40 IJAB CCc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409241659 LFPNLBPNOFCQNX-IBGZPJMESA-N 436.577 4.860 0 40 IJAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1Cl 841375 DMPONDUTVVYLQB-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NCC(C)C)cc1 884195 KOEFVIPJZQOAQP-UHFFFAOYSA-N 437.609 4.686 0 40 IJAB C[C@@H]1CCc2c(sc3ncn4c(SCc5cc(=O)[nH]c6ccccc56)nnc4c23)C1 929589 PLMBTDBYYVFLPX-GFCCVEGCSA-N 433.562 4.598 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1cccc(C(=O)NCCc2ccc(Cl)cc2)c1 1049849 RSBXBWAHHDJYLU-UHFFFAOYSA-N 441.358 4.938 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2sccc2C)cc1 1357240 FCJNEBBBOIETJX-LJQANCHMSA-N 440.594 4.663 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(C)c(C)cc3c2ncn3Cc2ccccc2C)cc1 1391846 RKIDIRQXIRSGMF-UHFFFAOYSA-N 435.549 4.819 0 40 IJAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)Cc4ccccc4)nn32)cc1 2404423 XKETUDOVGBFJGT-DHIUTWEWSA-N 439.519 4.614 0 40 IJAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1 2474744 MJVVBWQZFWJWOP-BEFAXECRSA-N 444.413 4.833 0 40 IJAB CC(C)CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccsc2c1=O 2925176 NZNGQFWXQRGHGB-UHFFFAOYSA-N 427.595 4.576 0 40 IJAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 3201738 OTDUBMNFRDAGTG-UHFFFAOYSA-N 443.536 4.549 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccc(Br)s1 3537502 GYXAJCRHZMQYLK-UHFFFAOYSA-N 431.340 4.615 0 40 IJAB Cc1ccc2c(Cl)cc(Cl)c(OCc3cccc(S(=O)(=O)N(C)C)c3)c2n1 6143068 KTVZFGHHIXZASJ-UHFFFAOYSA-N 425.337 4.679 0 40 IJAB O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(NC(=O)c2cccs2)cc1 8327888 UTKLONVDBHEIOZ-UHFFFAOYSA-N 425.598 4.919 0 40 IJAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H]3CC3(Cl)Cl)CC2=O)cc1 8828209 HFWXECOUGZSEPV-LSDHHAIUSA-N 430.335 4.759 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)nnc2-c2ccncc2)cc1 9285368 JOXSWMRZTUMBJG-KGVIQGDOSA-N 449.624 4.925 0 40 IJAB COc1ccc(-c2nc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 9385687 AGKGZZSSWPQVKU-FQEVSTJZSA-N 436.533 4.957 0 40 IJAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1C 9642011 CNPPNXPHQRGVCL-KRWDZBQOSA-N 441.597 4.653 0 40 IJAB CCOCCCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1 9647210 UZHJSZBWFOANNX-KRWDZBQOSA-N 449.580 4.920 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1C 9667720 URUXVRDMOFOZGN-LJQANCHMSA-N 438.549 4.889 0 40 IJAB COCCCNC(=O)CSc1[nH]c(-c2ccc(SC)cc2)nc1-c1ccccc1 9674157 MPPZNCWPSHELKW-UHFFFAOYSA-N 427.595 4.710 0 40 IJAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)cc1 9743764 UEFWHHRDXZFXOK-UHFFFAOYSA-N 443.554 4.538 0 40 IJAB Cc1sc2nc(SCC(=O)N3CCCCCC3)n(-c3ccc(F)cc3)c(=O)c2c1C 10014062 VEYDXIBOGRKBMI-UHFFFAOYSA-N 445.585 4.698 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCCC4=CCCCC4)cc3C[C@H]2C)cc1 10326430 RIILOJMLXNXKOB-LJQANCHMSA-N 438.593 4.755 0 40 IJAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(Br)cc4F)n3)ccc2N1 11452520 IKRRWZAAJJTESN-UHFFFAOYSA-N 446.301 4.849 0 40 IJAB CC(=O)NC1(c2ccccc2)CCN(Cc2c(-c3cccs3)[nH]c3ncccc23)CC1 12219474 OWQGPNCMUIKRHD-UHFFFAOYSA-N 430.577 4.919 0 40 IJAB O=C(CN1CCC[C@H](C(=O)Nc2ccccc2)C1)Nc1c(Cl)cccc1C(F)(F)F 12327789 RCWXZAYOLDAQIP-AWEZNQCLSA-N 439.865 4.648 0 40 IJAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1C(=O)c1ccccc1 12583981 BJZNRRNOMITCMW-UHFFFAOYSA-N 443.528 4.616 0 40 IJAB Cc1ccc(CSCCNC(=O)c2oc3ccccc3c2CSc2ncn[nH]2)cc1 12764857 MXUZNHYSJIWKFM-UHFFFAOYSA-N 438.578 4.815 0 40 IJAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(C)c3)nc2s1 13564816 VUNPYRXDGLZLDM-UHFFFAOYSA-N 439.562 4.701 0 40 IJAB CC[C@@H](Sc1nc(C)c(Cc2ccc(O)cc2)[nH]1)C(=O)Nc1nc2c(s1)CCCC2 13568916 NMRHNUZGIBHCJB-GOSISDBHSA-N 442.610 4.859 0 40 IJAB Cc1cc(C)cc(NC(=O)Cc2csc(SCC(=O)c3ccc4c(c3)OCO4)n2)c1 13654735 FWGKTJVXFNYDSF-UHFFFAOYSA-N 440.546 4.645 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)Oc1ccccc1Cl 13870857 OYSBGPDMLJLEOZ-AWEZNQCLSA-N 446.960 4.831 0 40 IJAB COc1cc([C@H]2S[C@@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccc(F)cc1 13995188 KNCUOKNLHZJZOI-RNODOKPDSA-N 427.501 4.608 0 40 IJAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(CCc2ccc(F)cc2)CC1 15080595 DQQMNVIHCKKPDX-UHFFFAOYSA-N 431.451 4.758 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C)C(=O)c2ccccc2)nc2cc(C(=O)O)ccc2c1=O 16043989 HWNQKIVIBWLYJL-MRXNPFEDSA-N 444.512 4.756 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1 16749766 JEDAHVKHTLHWPH-DEOSSOPVSA-N 425.484 4.980 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C 17097976 MSFNWDGHZDHOJJ-UHFFFAOYSA-N 432.505 4.642 0 40 IJAB O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cc2ccccc2o1 17098388 PKKXUFWJBCZLKO-UHFFFAOYSA-N 433.464 4.951 0 40 IJAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)C1 17823320 FNHXWHPUKWAIMK-FQEVSTJZSA-N 436.515 4.788 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN([C@@H](C)C(=O)c4ccc(F)cc4)C3)cc2n1 19522396 UQSWUVNDHGSQJA-ZFWWWQNUSA-N 434.437 4.510 0 40 IJAB CC(C)c1ncc(CN2CCC([C@@H]3CC=CCN(Cc4ccc(F)cc4)C3=O)CC2)cn1 19698450 KFIBHDBGZPHLPO-DEOSSOPVSA-N 436.575 4.556 0 40 IJAB Cc1ccccc1-c1ccccc1CC1(C(=O)N(C)C)CCN(C(=O)c2cccnc2)CC1 19700049 SBCJVKREOZKWPO-UHFFFAOYSA-N 441.575 4.610 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cccc(Cl)c2C)cc1 20492855 SQCMBMIPSFSXTD-UHFFFAOYSA-N 449.016 4.943 0 40 IJAB Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc4ccccc4c3O)cs2)cc1 21285099 SHUXRJJUPPEROY-UHFFFAOYSA-N 432.501 4.849 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc2[nH]nnc2c1 22023984 SCHHQUUIWJCVRK-UHFFFAOYSA-N 442.910 4.736 0 40 IJAB CCOc1cccc2sc(N(Cc3cccnc3)C(=O)COc3ccccc3F)nc12 22807919 RPVFIVWYLRVULQ-UHFFFAOYSA-N 437.496 4.841 0 40 IJAB Cc1nc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)n(C2CCCC2)c1C 23043576 AOHXTBJHFFYUOW-HSZRJFAPSA-N 443.613 4.992 0 40 IJAB CC(C)N1CCc2c(sc(NC(=O)c3ccnn3C)c2-c2nc3ccccc3s2)C1 23128147 IPXJNNZKYCMWQC-UHFFFAOYSA-N 437.594 4.777 0 40 IJAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1 24045513 GDISZUPNRIHMEN-BWKNWUBXSA-N 443.547 4.726 0 40 IJAB O=C1Cc2cc(C(=O)CSc3nnc(-c4cccs4)n3Cc3ccccc3)ccc2N1 25606385 ZFLCRFXRAWNASH-UHFFFAOYSA-N 446.557 4.525 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccccc2C(=O)c2ccc(C)c(C)c2)CC1 29245930 HMTUXZGGXYKOOX-UHFFFAOYSA-N 428.532 4.505 0 40 IJAB Cc1nc(-c2ccccc2)c(C(=O)NCc2cccc(NC(=O)c3cccnc3)c2)s1 30667501 UXMDPZKGKZLMAG-UHFFFAOYSA-N 428.517 4.696 0 40 IJAB CCOc1ccccc1C(=O)NCCCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 31391344 YFBXIBNHGIFIQS-IBGZPJMESA-N 437.565 4.569 0 40 IJAB Cc1cc(C(=O)OC(C)C)ccc1-c1ccc(/C=c2/sc3nc4ccccc4n3c2=O)o1 33305104 YUFYDFTUNGVTMB-LPYMAVHISA-N 444.512 4.591 0 40 IJAB O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CC(=O)N1CCCC[C@@H]1c1cccnc1 33583243 RSCSPOSEVWCMBR-LSCADSNKSA-N 441.940 4.525 0 40 IJAB COc1cc(C(=O)Nc2cc(Cl)ccc2C)cc(I)c1OC 35331466 FZMJNUGZTFZUPQ-UHFFFAOYSA-N 431.657 4.523 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCCCCC3)cc2)CC1 38857219 UNKXMXHMSVTIBR-UHFFFAOYSA-N 426.004 4.987 0 40 IJAB CC(=O)c1sc(NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)nc1-c1ccccc1 40058816 PAXNABQSCZHSKO-MRXNPFEDSA-N 439.562 4.565 0 40 IJAB O=C(Nc1ccccc1F)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1 41086341 GSSDKDAZKWZYRR-UHFFFAOYSA-N 438.846 4.710 0 40 IJAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 44903406 MNTBGPGJGKISES-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1 58148582 CYFMIWYPWMBOQZ-CQSZACIVSA-N 447.516 4.633 0 40 IJAB Cc1ccc(S(=O)(=O)c2ccc(CSc3nnc(N4CCCC4)s3)cc2)cc1 58369369 GSAYKECMTGGWGO-UHFFFAOYSA-N 431.608 4.572 0 40 IJAB CCCc1noc(CCC(=O)Nc2ncc(Cc3ccc(Br)c(C)c3)s2)n1 59284349 VMDQCYCPODIZCD-UHFFFAOYSA-N 449.374 4.712 0 40 IJAB CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(N2CCC(CN(C)C)CC2)cc1 72291503 NSXTXSJGPDZNBE-UHFFFAOYSA-N 441.645 4.661 0 40 IJAB NC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1Cc1ccc(Oc2ncccn2)cc1 72370309 YHHYGCBCOTZMLB-SFHVURJKSA-N 444.560 4.790 0 40 IJAB O=C(NC1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)CC1)c1ccc(OC(F)(F)F)cc1 98212870 XTCNPDPHLHTAJH-UHFFFAOYSA-N 448.420 4.513 0 40 IJAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@@H]3C2=O)cc1 101239864 ILHSREBFKREXTF-GVAUOCQISA-N 442.515 4.753 0 40 IJAB CCOC(=O)c1ccc(/N=c2/scc(-c3cc(C)n(C)c3C)n2CCCOC)cc1 102206508 DXYLCXUVYCJASM-WCWDXBQESA-N 427.570 4.618 0 40 IJAB CCOc1ccc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 220684114 MCLFXGUBRRQZBD-QGZVFWFLSA-N 445.368 4.575 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220723867 SMNDFBGHDQZWOY-FXAWDEMLSA-N 437.005 4.687 0 40 IJAB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2N1C(=O)c1ccccc1 223267824 PTYWOWOEDVLXJN-AWEZNQCLSA-N 444.915 4.871 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(C)cc2C)cc1 223549956 VAJXMPXJRHRZLY-UHFFFAOYSA-N 428.598 4.504 0 40 IJAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 223648132 ODKCTWKZUPOLCS-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)NCCC2CCCCCC2)c1 224177661 BKDKVWIYWDCTLU-UHFFFAOYSA-N 432.561 4.741 0 40 IJAB Cc1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224214831 HWMAJSNVVXEUKG-KRWDZBQOSA-N 442.968 4.965 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224299323 RANPLFOYBUABML-QFIPXVFZSA-N 438.955 4.816 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3cc(C)ccc3C)ccc2C)cc1 224322433 IDBFVCVGCPCQCL-UHFFFAOYSA-N 438.549 4.698 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=S)N[C@H](CC(=O)O)c1ccc(F)cc1 225223786 DSDGPKSOXOUXTF-OAHLLOKOSA-N 425.323 4.707 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1C 225675589 UATJWRPNNGALIS-LJQANCHMSA-N 430.976 4.525 0 40 IJAB O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225835264 LSUKLGAFRASTDH-UHFFFAOYSA-N 432.867 4.587 0 40 IJAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 226518483 FVJNTGADSRRIBS-VAXLJCBTSA-N 445.944 4.638 0 40 IJAB C[C@@H](C(=O)NC[C@H]1CC[C@H](c2nc(N(C)C)ncc2-c2ccncc2)CC1)c1ccccc1 257249637 JJDSQNONKPTIDD-TXTKFYIRSA-N 443.595 4.798 0 40 IJAB Cc1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)CCCc3ccncc3)CC2)n1 257263147 LOPVBVKRLSZUTQ-HZCBDIJESA-N 429.568 4.655 0 40 IJAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 257306859 SWHRZUPKZBPBAY-NRFANRHFSA-N 439.519 4.534 0 40 IJAB O=C1O[C@@]2(CCN(C(=O)C(c3ccccc3)c3ccccc3)C2)CN1Cc1ccc(F)cc1 257335498 YKKLOXAJEQLVQX-HHHXNRCGSA-N 444.506 4.581 0 40 IJAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 408667408 SVSLDXPUJMTTNV-UHFFFAOYSA-N 446.503 4.942 0 40 IJAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cccc2ccccc12 408701297 VTDJOMVFKAWLHN-UHFFFAOYSA-N 438.549 4.521 0 40 IJAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1 408922337 ZKWUDHMEWBAGBC-UHFFFAOYSA-N 440.590 4.976 0 40 IJAB CC1=C(C(N)=O)[C@@H](c2ccccc2)N2C(c3ccc(Br)cc3)=CSC2=N1 408988778 JHVXHTRBIXIPIO-GOSISDBHSA-N 426.339 4.667 0 40 IJAB COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409241864 SMEJXPRDVRQEKL-RIYZIHGNSA-N 442.096 4.862 0 40 IJAB Cc1ccc(-c2nn(CC(=O)N3CCC[C@@H]4CCCC[C@@H]43)c(=O)c3ccccc23)cc1C 503568796 JOJHIAJBYIYLKL-RDPSFJRHSA-N 429.564 4.862 0 40 IJAB CC1(C)OC2=C(O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H]2O 1560406728 ONONSFSREPYBET-RDGATRHJSA-N 430.500 4.707 0 40 IJAB COc1cc2cc(CN(Cc3ccco3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 895093 PJFWAMLEFIUQJO-UHFFFAOYSA-N 449.532 4.538 0 40 IJAB CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)n(Cc2ccc(Cl)cc2)c1C 1382273 RJVUVXKJGKVZIT-UHFFFAOYSA-N 429.303 4.967 0 40 IJAB Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N([C@H](C)c3ccccc3)CC(=O)N21 2108437 IQFIOUOQMISOIJ-ATVOGRQSSA-N 449.554 4.922 0 40 IJAB biogenic CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2148648 UBBRPPDJWFTXEH-QHCPKHFHSA-N 449.503 4.528 0 40 IJAB biogenic COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)Cc4ccccc4)nn32)cc1 2404422 XKETUDOVGBFJGT-GOTSBHOMSA-N 439.519 4.614 0 40 IJAB Cc1cccc(C)c1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 2637344 BYXXDRPRDASADT-UHFFFAOYSA-N 425.488 4.952 0 40 IJAB COc1cc(/C=C/C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)ccc1O 3228419 HNSLATUBHUEVCV-DKOVKCOZSA-N 431.488 4.954 0 40 IJAB O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1ncc(C(F)(F)F)cc1Cl 3294468 FUUSKOZIZBGBST-UHFFFAOYSA-N 444.812 4.887 0 40 IJAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 8644528 BZLBNCJLDMHCJT-RUZDIDTESA-N 445.544 4.634 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(-c2ccccc2F)o1 8726521 AHKBJCPHCZBJCH-UHFFFAOYSA-N 431.261 4.525 0 40 IJAB Cc1c(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 8751970 ZZJIGOLMKDKQTF-UHFFFAOYSA-N 447.487 4.733 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8850984 VEHYVZLUBVJTRC-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 9158382 WVXMZNBDZCJBFX-VEXUSMLFSA-N 427.928 4.620 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1 9336498 UITMVULYAWKWTA-LJQANCHMSA-N 448.544 4.769 0 40 IJAB CCc1ccc(-c2[nH]nc3nc(-c4cc(OC)c(OC)cc4OC)cc(C(=O)O)c23)cc1 9406689 ILAUBWVAQCCYFJ-UHFFFAOYSA-N 433.464 4.578 0 40 IJAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)c2C(N)=O)C1 9467999 PAYVXVHNXXRVMB-LBPRGKRZSA-N 428.485 4.535 0 40 IJAB COCCn1c(S[C@H](C)C(=O)c2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 9500552 YCICBVYLQQPUGF-CQSZACIVSA-N 431.945 4.617 0 40 IJAB O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1cccc(C(F)(F)F)c1 9659365 NYKQHZDROVKORA-UHFFFAOYSA-N 436.345 4.674 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1nnc(-c2cccs2)o1 9721366 WCDMWYUZADGLKW-GFCCVEGCSA-N 426.571 4.921 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9836603 OLDQUWGRSWHFFM-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB CCN(CC)C(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)n1CC 10412194 GHRMOBVORAFDRU-UHFFFAOYSA-N 433.574 4.553 0 40 IJAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 10810847 MRIPBVLUZUGIBB-HXUWFJFHSA-N 442.968 4.768 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)cc1 11424343 HCODEKAWKCLQBN-UHFFFAOYSA-N 441.601 4.563 0 40 IJAB CC1CCN([C@@H](CNC(=O)N2CCC(C(=O)c3ccccc3)CC2)c2cccs2)CC1 11607684 JTYRJXQODMIDFB-QFIPXVFZSA-N 439.625 4.826 0 40 IJAB CN(C)CCCN(C(=O)c1cccc(Br)c1)c1nc2ccc(F)cc2s1 12140920 VCXAIRGQSBDDNR-UHFFFAOYSA-N 436.350 4.796 0 40 IJAB NC(=O)NC(=O)[C@H](Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1 12554932 QKWDYNAUANOZGP-LJQANCHMSA-N 440.297 4.590 0 40 IJAB Nc1nnc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)s1 12632514 BNDFFNNHEJOCPW-FQEVSTJZSA-N 445.573 4.744 0 40 IJAB O=C(Nc1ccccc1-c1ccccc1)NC1CCN(C(=O)NCc2ccccc2)CC1 12644653 RUCDDQZBSICEJD-UHFFFAOYSA-N 428.536 4.849 0 40 IJAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@@H](O)COc1cc(Cl)ccc1Cl 12907886 VJENJSNVANWEBV-OAHLLOKOSA-N 447.343 4.872 0 40 IJAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc4c(c3)CCCC4)s2)cc1 13148679 DJGLJBQOKXOOMF-UHFFFAOYSA-N 439.562 4.748 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 13149985 IBTZNESWBZFKHS-CQSZACIVSA-N 435.936 4.756 0 40 IJAB CC(C)(C)CC(=O)N1CCc2cc(-c3csc(NC(=O)CN4CCCCC4)n3)ccc21 13565768 OHYSNSHAFKUQQS-UHFFFAOYSA-N 440.613 4.560 0 40 IJAB CCCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)cs/c1=N\c1ccccc1 13752134 FVXSIHTWKDTTFE-FCQUAONHSA-N 427.595 4.644 0 40 IJAB CCn1c(S[C@@H]2CCOC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 14128562 LAYSZBLNEUUBAH-OAQYLSRUSA-N 430.533 4.896 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 14400560 LOIDHRVGDTWHPR-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NCc1cccs1 18190724 VJYYPAAUFUXXES-UHFFFAOYSA-N 445.260 4.527 0 40 IJAB Cc1cnn(CCC(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1 19239983 GFTFGJPXUDRYMT-HNNXBMFYSA-N 449.502 4.525 0 40 IJAB COc1cc(NC(=O)c2cc(C3CCN(C4CCCC4)CC3)no2)ccc1OC(C)C 19450784 OJLFRXZMGFQIEM-UHFFFAOYSA-N 427.545 4.845 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1 19525692 CDNLJNSWGKEOPZ-FQEVSTJZSA-N 442.972 4.670 0 40 IJAB O=S(=O)(c1cccc(Br)c1)N(Cc1cccs1)Cc1cccs1 20001065 NYFAVNZBVQKJGE-UHFFFAOYSA-N 428.398 4.963 0 40 IJAB CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cncc(Br)c4)cc3n2)cc1 20611213 YCZHKXKSSJEBOP-UHFFFAOYSA-N 436.313 4.701 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc(C)c(C)s3)nn1-c1ccccc1)C2 20720486 DEYJOYSNULVQID-UHFFFAOYSA-N 446.532 4.786 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 22924350 LSPBUDHYJFFYGD-ZRFNAWPJSA-N 429.539 4.837 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC[C@@H]2Cc2ccccc2)cc1 25439837 AVTREDQWCJZDLU-HSZRJFAPSA-N 443.547 4.593 0 40 IJAB O=C(OCc1nc2ccccc2n1C(F)F)C1CCN(c2nc3ccccc3o2)CC1 25637868 AMEMNXKZEAPNQN-UHFFFAOYSA-N 426.423 4.532 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@@H](c1cccs1)N1CCCC1 27607806 GLIRGMIBELRIOF-SFHVURJKSA-N 429.973 4.942 0 40 IJAB COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@@H]1C(=O)Nc2c(Cl)cccc21 32094638 CAOGRFFEHDYBJY-QGZVFWFLSA-N 428.847 4.662 0 40 IJAB Cc1ccccc1CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 32641056 XBLIPABNJDUCIZ-ZWKOTPCHSA-N 441.405 4.577 0 40 IJAB O=c1ccn(-c2cccc(F)c2)nc1-c1nc(-c2ccc(OCc3ccccc3)cc2)no1 33300441 PZCHOVYMQGJSHH-UHFFFAOYSA-N 440.434 4.668 0 40 IJAB CCCOc1c(I)cc(C(=O)Nc2ccc(CC)cc2)cc1OC 33737610 PRFXHWXPZDWCFN-UHFFFAOYSA-N 439.293 4.903 0 40 IJAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)NCCOc1ccc(Cl)cc1 40012231 YMJAKLMXYRMWAS-UHFFFAOYSA-N 437.348 4.767 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)c3)nn12 57316942 JWVGOPHFYBZXLO-UHFFFAOYSA-N 448.335 4.983 0 40 IJAB COc1cccc([C@@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)c1 57486769 CEHWAXWRRSKPEI-OAHLLOKOSA-N 436.899 4.745 0 40 IJAB O=C(c1cccc(Cl)c1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(Br)cc1 59488937 IEZFHWXPFLTRQP-MRXNPFEDSA-N 447.638 4.712 0 40 IJAB Cc1ccc(C)c(OCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C(C)C)c1 67192642 XLCNHAXNIMZULW-UHFFFAOYSA-N 435.553 4.584 0 40 IJAB Cc1ccc(N2CCN(c3nc4c(-c5ccccc5)nnn4c4ccccc34)CC2)c(C)c1 67263325 IJPADJHAZBSKTJ-UHFFFAOYSA-N 434.547 4.888 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CCCN(C(=O)c3cn4cc(Cl)ccc4n3)C2)n1 72375004 XKYUKLDRASRGKC-KRWDZBQOSA-N 446.942 4.850 0 40 IJAB CCCN(C(=O)c1cccs1)C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1 84750302 WRVGKAIUOYMSEZ-UHFFFAOYSA-N 438.515 4.853 0 40 IJAB COc1cccc([C@@H]2CC(c3cccc(C)c3)=NN2S(=O)(=O)c2ccccc2)c1OC 95116687 PUSUNTRSVYAGGI-QFIPXVFZSA-N 436.533 4.552 0 40 IJAB Cc1ccc(NC(=O)c2ncn3c(C4CCN(Cc5ccccc5)CC4)ccnc23)c(C)c1 96267222 GMSHBXODOHMTNB-UHFFFAOYSA-N 439.563 4.978 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220562687 FOFYYOXMKYHVFD-GOSISDBHSA-N 429.369 4.794 0 40 IJAB COc1ccc(-c2noc(CN(C)C(=O)CCCSc3ccc(Cl)cc3)n2)cc1 222697344 QAYXVSDOAJNMED-UHFFFAOYSA-N 431.945 4.930 0 40 IJAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 223240743 MYOIFUKFRUXJFL-VXKWHMMOSA-N 438.622 4.750 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1cccnc1 223335768 AKBQIIBJELLRLX-XZOQPEGZSA-N 429.549 4.650 0 40 IJAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433081 JKWHSHLDTWDQPG-XMMPIXPASA-N 436.939 4.625 0 40 IJAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 223788613 UXEBMYZFAIREHP-ZEQRLZLVSA-N 441.560 4.843 0 40 IJAB Cc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1 223830007 XIDQKVVXHJXYIK-SFHVURJKSA-N 428.960 4.503 0 40 IJAB COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Cl 223860116 VEXLTQZYKHLUIO-UHFFFAOYSA-N 429.925 4.518 0 40 IJAB CC(=O)c1cccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 224053361 UOGXHDSWYIRYAC-UHFFFAOYSA-N 442.924 4.904 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1 224137960 ZTNPPJAQAFXCBQ-NRFANRHFSA-N 433.017 4.825 0 40 IJAB CCc1ccc(NC(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)cc1 224330821 GGOCYELNQYBYKL-UHFFFAOYSA-N 428.941 4.980 0 40 IJAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)cc1 224408684 PKGKMIXHOBYPDP-DHIUTWEWSA-N 430.508 4.894 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)CCc1nc(-c2ccc(Br)cc2)no1 225821049 ABINPZJPOABWBB-OAHLLOKOSA-N 428.330 4.569 0 40 IJAB C[C@H]1CCC[C@@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)[C@@H]1C 245228442 YHJSWKLUVTWZPI-SFNKJDCFSA-N 428.646 4.885 0 40 IJAB c1ccc(O[C@H]2COC3(CCN(Cc4cccc(OCc5ccccn5)c4)CC3)C2)cc1 257234717 GUVQYZUFLHJXRO-AREMUKBSSA-N 430.548 4.863 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2ccncc2)CC1 257265795 MAHPZJFLIVXGCM-UHFFFAOYSA-N 447.604 4.800 0 40 IJAB COc1cc(C(=S)N2CCN(C)CC2)ccc1OCc1c(Cl)cccc1Cl 408577590 TWSDHLNMSHBYAL-UHFFFAOYSA-N 425.381 4.504 0 40 IJAB O=C1N/C(=C/c2cc(Br)c(Br)o2)C(=O)N1c1ccc(Cl)cc1 409238716 BIXPQXWQCMXINL-IZZDOVSWSA-N 446.482 4.555 0 40 IJAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O 409245081 NBSOTBRTUZMGAQ-DEDYPNTBSA-N 449.894 4.694 0 40 IJAB CCN1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 585105669 ANHGMWKHDKFKLF-PKTZIBPZSA-N 436.983 4.657 0 40 IJAB CC(=O)N1CCCCCCCN(CC(=O)N(C)CCc2ccccc2)Cc2ccccc21 643575573 LMIPTKJFSAEOQT-UHFFFAOYSA-N 435.612 4.507 0 40 IJAB C=CC(=O)Nc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c1 1629287705 HNVZAUOYOAIFRE-AREMUKBSSA-N 442.515 4.616 0 40 IJAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 687614 HHKCFLNRTDWSCL-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB CC(=O)Nc1cccc(O[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1 836599 CADABTFMNRRMQO-DOJUMQAQSA-N 427.715 4.550 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccncc2)cc1 872664 MRFDLPAMQICMMJ-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)OC(C)C)cc1 900463 NQNKEXDZHWSMDZ-UHFFFAOYSA-N 446.960 4.585 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1 944087 KDLRWMLAGCPUSI-UHFFFAOYSA-N 434.923 4.542 0 40 IJAB COc1ccc(Cl)cc1NC1=NC(=O)C[C@@H](C(=O)Nc2ccc(C(C)C)cc2)S1 1107403 NULYPMPJTXCWSU-SFHVURJKSA-N 431.945 4.911 0 40 IJAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)c1 1400364 PJSSPOCCRGSCGQ-UHFFFAOYSA-N 446.322 4.543 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1c1nccs1 2249993 VBDXNUGEJIESGP-INIZCTEOSA-N 439.290 4.762 0 40 IJAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCC(C)C)c(Cl)c3N2)cc1 2306787 FKDYYKLGUBCKAU-ZIAGYGMSSA-N 430.858 4.591 0 40 IJAB COc1ccccc1NCC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1 6161569 IOXQIZKPKGXVCF-UHFFFAOYSA-N 432.343 4.556 0 40 IJAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1 8832527 IUKQWKOLYSMKBF-UHFFFAOYSA-N 443.975 4.828 0 40 IJAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@@H]3C(=O)NCCc2ccc(Cl)cc2)cc1 9132340 OBICCJORSLAKQQ-SFHVURJKSA-N 439.968 4.746 0 40 IJAB CC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccc(Cl)cc1 9334768 CMORVICBSKYKGU-KTTLUUMZSA-N 435.701 4.829 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc2ccccc12 9348899 HESACCWOPXDZNE-UBFVSLLYSA-N 436.467 4.597 0 40 IJAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 9391597 IRVFGNBCJAZUMG-ALCCZGGFSA-N 425.897 4.653 0 40 IJAB CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccncc3)=NN12 9461908 GACVNOHCJDPCFM-HXUWFJFHSA-N 441.373 4.588 0 40 IJAB Cc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)c2ccccc2)c(C)c1 9559093 UFXILJPQWWZDQU-UHFFFAOYSA-N 446.528 4.850 0 40 IJAB C[C@@H](NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)C12CC3CC(CC(C3)C1)C2 9612715 GIUTYVKLWFVPMM-WJONBZRJSA-N 445.774 4.920 0 40 IJAB Cc1ccnc(SCc2cc(=O)c(OC(=O)C(c3ccccc3)c3ccccc3)co2)n1 9829295 ZLJUCUWYKOISBN-UHFFFAOYSA-N 444.512 4.768 0 40 IJAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC(Cc2ccccc2)CC1 10052194 HEPBQWRDZDTMII-UHFFFAOYSA-N 440.590 4.644 0 40 IJAB CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)nc1-c1ccccc1 10060489 GHPOYWQAEHPJMZ-UHFFFAOYSA-N 439.518 4.859 0 40 IJAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1ccccc1F 12414521 GQFUOTXNYXSHRX-UHFFFAOYSA-N 425.822 4.634 0 40 IJAB CC(=O)c1ccc(OC[C@@H](O)CSc2nnc(Nc3cccc(C)c3C)s2)cc1 12516916 IRPITKRXNLLWNK-QGZVFWFLSA-N 429.567 4.633 0 40 IJAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c1 12686378 DEQTXOFMLMCXNC-UHFFFAOYSA-N 439.515 4.755 0 40 IJAB Cc1cc(C(=O)CN2CCC(c3nc4ccccc4s3)CC2)c(C)n1C[C@@H]1CCCO1 12691305 GPTZYTDKGZCKNM-FQEVSTJZSA-N 437.609 4.956 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2[nH]c(C)c(C)c2c1 12846989 PMOBSYYZKZBKFZ-UHFFFAOYSA-N 428.330 4.566 0 40 IJAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1nc(-c2ccncc2)no1 12939757 ZWNBCMLIILPDQZ-MRXNPFEDSA-N 441.520 4.687 0 40 IJAB Cc1cc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1 12972246 DTHOWOUXEWEHHC-UHFFFAOYSA-N 428.598 4.748 0 40 IJAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(Cl)nc2ccccc12 13015192 PTNFLZVSLKKEHO-UHFFFAOYSA-N 435.833 4.796 0 40 IJAB CN(c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(=O)(=O)c1cccs1 13677154 YFNKEKOLBQLMRU-UHFFFAOYSA-N 440.468 4.844 0 40 IJAB COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccccc2Cl)c1 13776609 CPYZEIKAXZMMRX-BPUDTRNYSA-N 429.944 4.866 0 40 IJAB O=C1C(=O)N(OCc2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2N1OCc1ccc(Cl)cc1 16034704 HLDVEGQHXFBFIU-BGYRXZFFSA-N 449.334 4.539 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C 16840933 BLPBQWMCZWXPDS-UHFFFAOYSA-N 438.940 4.621 0 40 IJAB COc1cc(NC(=O)CSc2ncc(-c3cccc(Cl)c3)o2)cc(OC)c1OC 16841031 SXXGSPZNAZXYSE-UHFFFAOYSA-N 434.901 4.752 0 40 IJAB Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@H](c1c[nH]nc1-c1ccccc1)NC3=O 17096414 KEIJARCJBIMQOE-KRWDZBQOSA-N 429.427 4.868 0 40 IJAB Cc1cc2c(cc1C)[C@@H](O)CC1(CCN(C[C@H](O)c3c(C)[nH]c4ccc(F)cc34)CC1)O2 19125110 IGEDSXKEPFPCRT-GOTSBHOMSA-N 438.543 4.616 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 19634325 JBINVYBWEJICGN-VHZYLWGESA-N 441.549 4.894 0 40 IJAB Cc1nc([C@@H]2CCN(C(=O)CC3CCCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19766165 LEIYATHAFWMGPU-GOSISDBHSA-N 440.975 4.977 0 40 IJAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860734 GGVCGCCOIVFEDC-IBGZPJMESA-N 442.968 4.674 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20105468 JTNOPNINBBZNHV-QGZVFWFLSA-N 442.968 4.892 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2cccc(-c3ccc(CO)o3)c2)c(Br)c1 20144447 RIYCMPJRUUNAGS-UHFFFAOYSA-N 430.298 4.836 0 40 IJAB Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 20495138 NVNCPFASTLQHLC-UHFFFAOYSA-N 448.466 4.996 0 40 IJAB CCOc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1Cl 20611519 VLWVELRGGFRHRX-UHFFFAOYSA-N 439.737 4.590 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2c[nH]c(=S)n2-c2ccccc2)N2CCCCC2)cc1 27668554 CCWPYTXBHYQTLB-OAQYLSRUSA-N 436.581 4.500 0 40 IJAB C[C@@H]1Cc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2N1C(=O)c1ccccc1 28206899 WIYBMVCZAAUGNX-OAHLLOKOSA-N 426.925 4.732 0 40 IJAB Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1ccn(Cc2cccc3ccccc23)n1 28229477 HLSYLOFUBCHVML-UHFFFAOYSA-N 427.430 4.637 0 40 IJAB Cc1cccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1 30873693 YRUKBNFRNHGPPA-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1OC 32895150 RDOUIYUCGVVACT-KDOFPFPSSA-N 434.330 4.597 0 40 IJAB O=C(Nc1ccccc1[N+](=O)[O-])[C@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O 33386595 LTTSLCACRAVDNU-NVXDSCFRSA-N 442.471 4.988 0 40 IJAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1cccc2ccccc12 35828518 QJAIQSRXULGGAZ-DNVJHFABSA-N 426.497 4.952 0 40 IJAB O=C(Nc1c(Cl)cccc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44849351 QBOVOAIFXGYSKH-UHFFFAOYSA-N 427.353 4.561 0 40 IJAB Cc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1ccc(Br)cc1 59502209 KWWWKXDGIMKENP-UHFFFAOYSA-N 449.304 4.658 0 40 IJAB COc1ccccc1OCCN(C[C@H](O)COc1cccc2[nH]c3ccccc3c12)C(C)C 65743082 LQUBFKUWSKDUMH-FQEVSTJZSA-N 448.563 4.859 0 40 IJAB in-vitro COc1ccc(C(C)=O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 72115181 AOXGKWIPZAKQCW-UHFFFAOYSA-N 426.488 4.827 0 40 IJAB in-vitro CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)Cc3c[nH]c4ccccc34)n2)s1 72375300 ICJPKFRGWFRIIP-LJQANCHMSA-N 432.553 4.627 0 40 IJAB COc1cc2c(cc1CN1CCC[C@H]1c1cccc(Nc3ncc(C)s3)n1)OCCO2 72375795 DKJHEBIRVAVNKI-SFHVURJKSA-N 438.553 4.707 0 40 IJAB O=C(Nc1ccc2cc[nH]c2c1)[C@@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2 72401223 CKGQXHUMUFHAOR-RDPSFJRHSA-N 443.547 4.838 0 40 IJAB O=C1Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2/C1=C\c1ccc(Cl)cc1 97998532 XKSBADOCSGVCLC-YBFXNURJSA-N 428.872 4.773 0 40 IJAB Cc1ccc(C(C)C)c(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1 102077702 BPHKVHYPMUVSEY-AJKYEQNVSA-N 441.527 4.895 0 40 IJAB O=C(CCc1ccc2c(c1)OCCO2)NCCSCc1c(Cl)cccc1Cl 222639348 LSQSLWUSMXMUFE-UHFFFAOYSA-N 426.365 4.747 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 222719338 NXSYEPSLVSKTAA-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223052404 JSRSCCMQIOISPD-NTKDMRAZSA-N 442.625 4.604 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1Cl 223129523 LJYHRTGWXFGKFL-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223245205 LOIYQNNTFKJQNX-WXTAPIANSA-N 446.572 4.960 0 40 IJAB CCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC 223804017 WCKVMCBXKRBYAN-UWJYYQICSA-N 445.401 4.714 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2C)c1 223952405 FJSYFYQUSKXJGN-UHFFFAOYSA-N 440.540 4.524 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1 224765324 ZLZAYSPIIOFWHS-JOCHJYFZSA-N 448.966 4.746 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 225120082 XHFVGGZZLSJVEK-OALUTQOASA-N 430.976 4.668 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225185891 BLGANCPCJMXJKS-QFIPXVFZSA-N 445.003 4.978 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 225569281 IWJUAKTUSRDYJZ-GOSISDBHSA-N 430.976 4.784 0 40 IJAB COC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 226334525 JBTUEIUHGBFXFH-WEVVVXLNSA-N 426.104 4.977 0 40 IJAB Cc1cc(Nc2ccccn2)cc([C@H]2CN(C(=O)CCc3c[nH]c4ccccc34)CCO2)n1 257290079 QBMNEFNOJXWZPR-XMMPIXPASA-N 441.535 4.543 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1NC(=O)c1ccc(Cl)cc1 408553973 ANNIBDUOUYQNEX-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)c2ccccc2C1=O 408652097 OIGIRZPNBPPXJX-NRFANRHFSA-N 446.890 4.655 0 40 IJAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 409170688 WRDUJAOJVWZCSD-AWEZNQCLSA-N 446.960 4.656 0 40 IJAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c(C)c1 409235327 ZQJYYZVGOUECQS-XDHOZWIPSA-N 436.851 4.792 0 40 IJAB O=C([C@H]1CCCN(c2ccccc2)C1=O)N1CC[C@](F)(c2cccc(C(F)(F)F)c2)C1 1634784295 DPELJRWVRQYBCY-DENIHFKCSA-N 434.433 4.546 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 724978 NGXKJTJFJSKQJG-UHFFFAOYSA-N 427.957 4.866 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 846738 OHDOLZLCIGFCCZ-UHFFFAOYSA-N 447.585 4.975 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)cc2c1 879557 JPSKZISXZWLJNC-UHFFFAOYSA-N 441.572 4.599 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)c1cnccn1)c1ccccc1F 883450 UZXYOKMIFNTXNB-OAQYLSRUSA-N 438.528 4.514 0 40 IJAB CCOC(=O)[C@@H](CC)Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1 916365 IVAFBGKSRWDDFZ-LJQANCHMSA-N 445.972 4.993 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccccc3c2=O)cc1 1088885 VALKCROBEMCRFJ-UHFFFAOYSA-N 449.507 4.654 0 40 IJAB COc1ccc(OC)c([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2cccs2)c1 2707415 BUSVAYFGAINJGG-PKTZIBPZSA-N 444.516 4.917 0 40 IJAB Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=S)NC[C@H]1CCCO1 2809046 TYJNYZDHJDWXRV-JOCHJYFZSA-N 436.581 4.806 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C(C)=O)cc2)ccc1C 3479756 PLBVOTNPVXFCBW-UHFFFAOYSA-N 436.533 4.665 0 40 IJAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)[C@@H](Sc3ncnc4[nH]cnc34)C[C@@H]12 4878459 GXCOZLNNWCHOBW-DQIRUUEWSA-N 434.565 4.558 0 40 IJAB COc1ccccc1N1CCN(c2ncccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1 8587006 SKTLCJXYTDQHNE-UHFFFAOYSA-N 447.926 4.787 0 40 IJAB COc1ccc(CCNC(=O)c2sc(NC(=O)Nc3cccc(Cl)c3)nc2C)cc1 8771842 FPPZJJDVPFVUAT-UHFFFAOYSA-N 444.944 4.730 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC(C)C)cc3)cc2Cl)CC1 8832493 OCZVELBXWRGOHV-UHFFFAOYSA-N 443.975 4.686 0 40 IJAB C[C@H]1CCCC[C@H]1n1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1cccnc1 8886955 PZXRPPOSGXMORG-FXAWDEMLSA-N 448.596 4.917 0 40 IJAB CCc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 9058898 ILOKHKQBUKYISG-HXUWFJFHSA-N 436.515 4.851 0 40 IJAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(Cc2ccccc2)c2ccccc2)c1 9125992 BBOUZVADWJUXGY-UHFFFAOYSA-N 429.549 4.605 0 40 IJAB CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 9168134 AOPAXOIHKKHABR-UHFFFAOYSA-N 436.961 4.548 0 40 IJAB COc1ccc(-n2c(NCc3ccncc3)nc3sc4c(c3c2=O)CCCCC4)cc1 9293776 QOKIVXXDMCSRQB-UHFFFAOYSA-N 432.549 4.732 0 40 IJAB CCOc1ccccc1[C@H]1Oc2ccc(C)cc2C2=C1[C@H](c1cccnc1)N1NC=NC1=N2 9309780 YVPGWSJMYWZOBR-LOSJGSFVSA-N 437.503 4.593 0 40 IJAB CC(C)c1ccc(Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 9509527 NBLSKCICYONBRQ-UHFFFAOYSA-N 428.539 4.865 0 40 IJAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)c(C)c1)cn2Cc1ccccc1OC 9610772 YSGTWBMAVOGFDM-UHFFFAOYSA-N 427.500 4.915 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(OCc4ccccc4)cc3)CC2)cc1 9613569 VBKVEOWBPSWSPU-CXUHLZMHSA-N 440.543 4.830 0 40 IJAB O=C(/C=C/c1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9829732 IGZTXAALXCGMQW-CMDGGOBGSA-N 429.501 4.709 0 40 IJAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(F)cc3)nc2s1 9970689 NHZJWFBSIPZREA-UHFFFAOYSA-N 443.525 4.532 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10360968 HDYJTKPCIRQXGF-UHFFFAOYSA-N 431.311 4.502 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2Cn2nc(-c3ccc(F)cc3)oc2=O)cc1 10423228 LQBGUUSYIOIDKW-UHFFFAOYSA-N 442.450 4.552 0 40 IJAB COc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCC[C@@H]2C)c1 12062310 LVTCGAKGTIOUIM-SFHVURJKSA-N 439.581 4.617 0 40 IJAB COc1ccc(C2(O)CCN(c3ncc(-c4cc(C)no4)c(-c4cccs4)n3)CC2)cc1 12154343 XZGISJISGDWBGO-UHFFFAOYSA-N 448.548 4.665 0 40 IJAB CC(=O)c1cccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)c1 12414515 OJTVLJOKKRJGNC-UHFFFAOYSA-N 431.879 4.558 0 40 IJAB CCOc1ccc(NC(=O)CCc2c(C)nc(SC(F)F)nc2C)cc1OCC 12577703 DEMBOACYNVOQPE-UHFFFAOYSA-N 425.501 4.777 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cn(-c2ccccc2)nc1-c1cccs1 12681509 CECXWDUNTRTCHM-UHFFFAOYSA-N 428.517 4.980 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2c[nH]c3ccc(Br)cc23)c1 12767205 ODQJHMVWKCRJKB-IBGZPJMESA-N 429.314 4.925 0 40 IJAB Cc1ccc(CN(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2sccc2C)cc1 12872371 CTMMHDTYYJUTTA-GOSISDBHSA-N 442.610 4.515 0 40 IJAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 12902517 RYKULGMWGVEPJS-UHFFFAOYSA-N 445.563 4.590 0 40 IJAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)NCC(F)(F)F 13137287 YQHKYBRCNKJPTF-UHFFFAOYSA-N 447.404 4.874 0 40 IJAB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)cc1 13138053 CSLKWLMPNIRDTK-MHZLTWQESA-N 448.632 4.969 0 40 IJAB CSc1nnc(CCCNC(=O)c2sc(C)nc2-c2ccccc2)n1C1CCCC1 14066440 MKGZJRMNRLDKKD-UHFFFAOYSA-N 441.626 4.910 0 40 IJAB Cc1cc(C)n(-c2ccc(SCc3csc(COc4ccc(F)cc4)n3)nn2)n1 14802650 UZTIURSPKYFTQM-UHFFFAOYSA-N 427.530 4.746 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CCC(=O)c2ccc(Br)cc2)c(OC)c1 15829533 XEKWDGHDRSVTBP-LJQANCHMSA-N 446.341 4.793 0 40 IJAB Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 16028773 MXKCBVKVOYWWQC-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18177390 JDGAMABBGGXDNF-FKBYEOEOSA-N 434.492 4.599 0 40 IJAB COc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc(-c4ccccc4)cc3)CC1)O2 19562199 ODLRKUYNODALKM-CLJLJLNGSA-N 445.559 4.746 0 40 IJAB COc1ccccc1CN1CCC([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1 19570111 VJEFMTMLIVUOOR-VWLOTQADSA-N 433.527 4.613 0 40 IJAB COCCC(=O)N1CCCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1 19593160 MFUXUMGUBWYAGI-OAQYLSRUSA-N 435.503 4.511 0 40 IJAB COc1cccc(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)c1 19690435 LMWQOYTZLXQJBG-NRFANRHFSA-N 436.943 4.849 0 40 IJAB Cn1cc(CN2CCC(c3ccc(C(=O)N4CCCCC4)cn3)CC2)c2cc(F)ccc21 19708289 YXJPYYWGUHKACN-UHFFFAOYSA-N 434.559 4.718 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20492876 AVAGFYXUDBSSLK-NRFANRHFSA-N 436.577 4.685 0 40 IJAB COc1cc([C@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O 20722432 QTWGMEZNUUPTMK-DEOSSOPVSA-N 429.451 4.988 0 40 IJAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 20802596 IZPGHANTJVZKPQ-NHCUHLMSSA-N 439.943 4.851 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(Cl)cc2)cc1 22276073 HMNCXCQJAKLUHH-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3ccc(-n4cccc4)cc3)cc2)cc1 24574492 QFTDOKRMUQVISF-UHFFFAOYSA-N 425.488 4.919 0 40 IJAB COC(=O)c1c(NS(=O)(=O)Cc2c(Cl)cccc2Cl)sc2c1CCCC2 26111000 LJHHYRLJDDTSEI-UHFFFAOYSA-N 434.366 4.662 0 40 IJAB CN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)[C@H]1CCCc2ccccc21 26225354 NQKYBVMOPXESCU-FQEVSTJZSA-N 438.622 4.893 0 40 IJAB COc1ccc2nc(C)c(C(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)cc2c1 29770044 LIYFTFKZYDAKGQ-UHFFFAOYSA-N 435.505 4.945 0 40 IJAB CCOc1cc(C(=O)Nc2ccc(C)c(C)c2)cc(I)c1OC 33784805 DYQQQFMGRKKCNY-UHFFFAOYSA-N 425.266 4.568 0 40 IJAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 35166820 VMRMWSNXOCIXDX-KRWDZBQOSA-N 447.922 4.892 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1)C(c1ccc(C)cc1)=N2 35372546 ZZDQSYOPXAKYCF-UHFFFAOYSA-N 434.609 4.689 0 40 IJAB COc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)ncn3)cc2)cc1Cl 35598131 KVGOSLTWMPBDPQ-UHFFFAOYSA-N 435.875 4.712 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)Nc1cccc(F)c1 57417098 YDQFJXSWECNBEP-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 57425410 FQFIMMFXEOFQPK-UHFFFAOYSA-N 449.601 4.647 0 40 IJAB CO[C@H]1CCc2nc(C)c(CCC3CCC(c4noc5ccc(F)cc45)CC3)c(=O)n2C1 67664808 JLOCZKIUGILHBQ-TVPLGVNVSA-N 439.531 4.700 0 40 IJAB in-vitro O=C(COc1ccccc1)N1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1 72359482 FOVLYHGOJPFHTM-UHFFFAOYSA-N 441.453 4.947 0 40 IJAB CCN1CCN(Cc2cnc(C)c3oc(-c4cc(=O)oc5cc(C)c(C)cc45)cc23)CC1 95472293 IPVXFXKOTTWJPV-UHFFFAOYSA-N 431.536 4.664 0 40 IJAB CN(C)[C@H]1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)C1 96154671 HCMUDZJCTCKVET-KRWDZBQOSA-N 436.512 4.534 0 40 IJAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 222991175 XHOFTWKCZPRSPO-YADHBBJMSA-N 435.549 4.901 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C 223369843 JICXBBDJJFJOPA-LJQANCHMSA-N 437.367 4.542 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1C 223438762 JTHMFUOSXFSWHI-QGZVFWFLSA-N 434.989 4.541 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl 223551473 YLGKRSZXFCHAHP-INIZCTEOSA-N 436.980 4.574 0 40 IJAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223594065 ZNKUDINNLMLJRT-RBUKOAKNSA-N 434.348 4.613 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 223965136 ROYOTEQAAKXDFL-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CCCC[C@@H](CC)CNC(=O)C1=C(c2ccccc2)c2ccccc2N(CC)S1(=O)=O 224569578 HABCIEPKXNURNL-LJQANCHMSA-N 440.609 4.948 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C)cc1C 224640305 YXJRTEFXBPBUNO-XMMPIXPASA-N 436.596 4.591 0 40 IJAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)ccc1OCC(C)C 225778607 UBDNWLBEJIEZQS-UHFFFAOYSA-N 445.943 4.848 0 40 IJAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1C 225864398 KFMXVUSCFVATSH-NCJDQSJGSA-N 448.519 4.644 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCN3Cc3csc(C)c3)nn2c1C 257299864 RRZBXKZSEQMOKP-QFIPXVFZSA-N 439.629 4.512 0 40 IJAB CCCCC[C@]1(O)CCN(CC(=O)N(CC)c2cccc(C)c2)C[C@@H]1Oc1ccccc1 257308625 TXLCOVCMRWYRLF-BDYUSTAISA-N 438.612 4.813 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1 409015599 ONJHIQDCAUTOIY-UHFFFAOYSA-N 437.323 4.502 0 40 IJAB CCCN(C[C@@H]1CCCCO1)C(=O)c1ccc(C(=O)N(CCC)C[C@@H]2CCCCO2)cc1 517371175 RXKZTJMWCVCNPW-ZEQRLZLVSA-N 444.616 4.529 0 40 IJAB O=C(c1ccc2c(c1)OCO2)N1CCCCCOc2ccccc2Oc2ncccc2C1 643588363 GLDMAHBGEGURQN-UHFFFAOYSA-N 432.476 4.808 0 40 IJAB C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 1903846430 QOLRLLFJMZLYQJ-JBBQYFIOSA-N 430.629 4.973 0 40 IJAB N#CNc1nc(N)c(-c2ccc(Cl)cc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1 644780 NEDSZXBLOVQLCW-UHFFFAOYSA-N 433.686 4.831 0 40 IJAB Cc1c(Br)ccc(NC(=O)CSc2nnc(COc3ccccc3)o2)c1C 687457 PUHREKRADGYTIM-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(N)cc2)n1-c1ccccc1 930581 XFROCOSRHNOVAN-QGZVFWFLSA-N 429.549 4.944 0 40 IJAB COc1cc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc(OC)c1OC 1939434 FYLJUONKTBAFGG-UHFFFAOYSA-N 429.513 4.755 0 40 IJAB Cc1ccccc1CN(c1ccc(C(=O)Nc2cccc(Cl)c2)cc1)S(C)(=O)=O 2648482 INTPXAYTEGYXQP-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1 3388666 UJPINDMXRLXBOI-LJQANCHMSA-N 439.903 4.927 0 40 IJAB CCN(CC)C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1 3401851 OAQLCSPQVQRPDA-UHFFFAOYSA-N 430.961 4.557 0 40 IJAB CCCCc1ccc(NC(=O)CSc2nccn2-c2ccc(OC)cc2OC)cc1 4248693 SQIQOYQDVCSVKZ-UHFFFAOYSA-N 425.554 4.963 0 40 IJAB COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(Cl)c2)cc(OC)c1OC 6906162 VOHLRFMFOMLHNY-UHFFFAOYSA-N 440.883 4.870 0 40 IJAB COC(=O)c1c(COC(=O)c2ccc(NC(=O)c3ccco3)cc2)nc2ccccc2c1C 8825256 POGMZCBFQBDNOW-UHFFFAOYSA-N 444.443 4.532 0 40 IJAB CCCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)ccc21 8840787 IWHHYGJULJENNK-UHFFFAOYSA-N 430.570 4.602 0 40 IJAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21)c1ccc2ccccc2c1 8927765 ZPPAXNKDOHQDGI-HHHXNRCGSA-N 425.459 4.986 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)c(F)c1 9208641 WJGOXQUCVILTJJ-UHFFFAOYSA-N 443.478 4.799 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)n2)cc1 9463152 VVIXBTDCHIXQLE-UHFFFAOYSA-N 442.523 4.601 0 40 IJAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N[C@@H](c1ccccc1)c1cccs1 9580424 UQGVRUUVPVDYBT-RLWLMLJZSA-N 448.588 4.952 0 40 IJAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 9663819 DZRVXDCJYVNVDL-UHFFFAOYSA-N 436.459 4.518 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2)nc1-c1cccs1 9716801 FKGHZTGZJCGDMH-UHFFFAOYSA-N 444.560 4.749 0 40 IJAB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N[C@H]1CCCc2ccccc21 9789128 JJIFQHJUYCVPLA-SFHVURJKSA-N 435.574 4.689 0 40 IJAB COc1ccc(CC(=O)n2nc(NCc3cccs3)nc2NCc2cccs2)cc1 9907554 URKMFVQDQLOIRK-UHFFFAOYSA-N 439.566 4.517 0 40 IJAB C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(S(C)(=O)=O)cc1 10967566 VLSKJPDOYAQFET-QGZVFWFLSA-N 430.529 4.796 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C 11209252 NJVMGTHMUXKURK-UHFFFAOYSA-N 445.972 4.835 0 40 IJAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(Cc2cccs2)CC1 12675435 XPCILLYMKVQVCH-UHFFFAOYSA-N 442.588 4.618 0 40 IJAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)Nc1ccc(Cl)cc1 12774198 NCYQHMBXGBIPMT-AWEZNQCLSA-N 439.928 4.754 0 40 IJAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2cccc3ccccc23)CC1 12845361 QUTRIRKZFCDMBL-UHFFFAOYSA-N 435.376 4.653 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(NC(C)=O)s1)CC2 12928564 GQZOZDRVKAXZIN-NRFANRHFSA-N 442.562 4.573 0 40 IJAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 14129096 TXMYIFHTPZBAMR-UHFFFAOYSA-N 433.990 4.531 0 40 IJAB Cc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1C 14398102 AHBBAGUAESUMGF-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB COc1ccc(OCCCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 14400731 HVOSMZIYBJXVCH-IBGZPJMESA-N 432.520 4.984 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2Cc2cc(OC)c(OC)cc2Br)c1 15312885 UPSRHNPWURAIOD-GOSISDBHSA-N 436.346 4.821 0 40 IJAB O=C(CCCSc1ccc(Cl)cc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 15638449 BQIOGTRHOHQKRM-KRWDZBQOSA-N 432.973 4.760 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1 15940721 BZCXOAJEGPLZHY-UHFFFAOYSA-N 444.560 4.928 0 40 IJAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1 16028057 YWTOGIDBSRSNAX-MRXNPFEDSA-N 441.778 4.593 0 40 IJAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16575730 MXRCJUHVZAXFCV-BJMVGYQFSA-N 447.354 4.797 0 40 IJAB CC[C@H](CO)NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 16611359 PRDZLRDDMPKQLM-MRXNPFEDSA-N 428.754 4.551 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCN3Cc3cccc(OC)c3OC)cc2N1 19520778 LXNUEAOYXFVXNH-SZVBFZGTSA-N 438.494 4.935 0 40 IJAB COc1ccc(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1OC 19568882 LDCOBNLGPJDKHU-OAHLLOKOSA-N 435.446 4.947 0 40 IJAB COCCN1CC=CC[C@@H](C2CCN(Cc3ccc(-c4ccccc4OC)cc3)CC2)C1=O 19698454 NWQYKQJNVGMKHA-SANMLTNESA-N 448.607 4.625 0 40 IJAB CC(C)n1c(CN2CC[C@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)nc2ccccc21 19702123 WMOHLRWMLKZBHJ-KRWDZBQOSA-N 447.608 4.918 0 40 IJAB COc1cccc2cc(CN3CCC[C@@H](c4ncc(C(=O)N5CCCCC5)c(C)n4)C3)oc12 19763315 ZWAZUXUTXIUQOR-HXUWFJFHSA-N 448.567 4.546 0 40 IJAB CCn1c(SCc2nnc(-c3cccc(OC)c3)o2)nnc1-c1ccccc1Cl 19928299 OXFAIWVHKPQQMM-UHFFFAOYSA-N 427.917 4.969 0 40 IJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 20327188 HBMIILHCQYLJAT-IBGZPJMESA-N 444.597 4.699 0 40 IJAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)c1 20765381 OTFWJLYFAXVWOF-UHFFFAOYSA-N 448.342 4.621 0 40 IJAB O=C(CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1cccc(Cl)c1)C3)c1ccccc1 20796259 UZXFTXCIWCBOKG-MRXNPFEDSA-N 448.935 4.665 0 40 IJAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3o2)CC1 21576516 KPJQYKOEQPFHMG-UHFFFAOYSA-N 425.916 4.787 0 40 IJAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(C)cc1 21935809 DOUFOIJGYAITGV-WOJBJXKFSA-N 434.565 4.760 0 40 IJAB C[C@@H](NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 22919533 RCTRUOMVVGCYSK-NOENIZQJSA-N 439.603 4.862 0 40 IJAB O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC[C@@H](C(F)(F)F)C1 23994287 DFRRGLDXSFHVSI-SSDOTTSWSA-N 441.096 4.719 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1cc(-c2ccco2)on1 24375932 QIFHFGXJWJSPBY-UHFFFAOYSA-N 443.868 4.641 0 40 IJAB CC(C)c1c(NC(=O)COc2cc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C 24830183 DMSJOPZGANCRJP-UHFFFAOYSA-N 434.323 4.624 0 40 IJAB COCCCn1c(SCc2coc(-c3cccc(F)c3)n2)nc2ccccc2c1=O 26014385 XCESSQGAGQHOSP-UHFFFAOYSA-N 425.485 4.519 0 40 IJAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccccc1)Cc1ccco1 27989426 LCKHUWNLLNDILX-UHFFFAOYSA-N 438.277 4.991 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 29264549 DTYPGRZJWYVASR-XMMPIXPASA-N 440.499 4.629 0 40 IJAB O=C(c1cc(C2CC2)on1)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 30509873 LZCFTIWCFPBQRC-UHFFFAOYSA-N 427.957 4.892 0 40 IJAB COc1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4cccc(Cl)c4)nn32)cc1OC 32096060 MTSONTSSYFQFAD-MRXNPFEDSA-N 440.887 4.701 0 40 IJAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3C)n2CC(C)C)cc1 32579577 NNQAMRNYHDOVPI-UHFFFAOYSA-N 442.560 4.712 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2C)cc1 35289295 ROVZPSRGASQCFM-UHFFFAOYSA-N 443.532 4.571 0 40 IJAB Cc1ccc(-c2nn(CC(=O)N(C)Cc3ccn(C)n3)c(-c3ccc(C)cc3)c2C)cc1 36611633 NGEODKQNISNTLQ-UHFFFAOYSA-N 427.552 4.534 0 40 IJAB CCN(CC)[C@@H](CNC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccsc1 40152299 WAMWUXRALCQIPU-QFIPXVFZSA-N 442.629 4.969 0 40 IJAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 57417024 DNJYGPOVRYXUMI-UHFFFAOYSA-N 439.537 4.685 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)cc1)N1CCCCCC1 58438701 UALCPGSYUCAZEZ-UHFFFAOYSA-N 425.913 4.688 0 40 IJAB CCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccc(Br)cc2)cc1 59488981 MSFXPOMKYCCHTQ-SFHVURJKSA-N 441.247 4.621 0 40 IJAB O=C(N[C@@H](c1ccccc1)c1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 71861799 OYDQYCLFUJCHDP-NDMUKNDCSA-N 442.534 4.983 0 40 IJAB COc1c(C)cccc1CN1CCC[C@@H]([C@H](NC(=O)Cc2ccccc2)c2ccccn2)C1 72330483 QXFYHGYGINJKEF-KCWPFWIISA-N 443.591 4.711 0 40 IJAB O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 72330548 SSJNHGFHPCFYQM-KCWPFWIISA-N 431.555 4.923 0 40 IJAB CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)CC2CCCCC2)C1 72395979 OCKRHYHTHMJZRX-AREMUKBSSA-N 437.584 4.599 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(-n3cncn3)cc2)[C@H]2CCCC[C@@H]2C)cc1OC 95459183 ZJQAMIFXIWDTCQ-AVRDEDQJSA-N 434.540 4.506 0 40 IJAB CC(C)n1nc(CC(=O)N2[C@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)c2ccccc2c1=O 100166529 YICMCWJNTFDXSD-SFTDATJTSA-N 433.527 4.596 0 40 IJAB COc1ccc(N/C=C2\C(=O)N(OCc3ccc(Cl)cc3)C(=O)c3ccccc32)cc1 100363607 LBLXUHMCLIKGOT-HMAPJEAMSA-N 434.879 4.916 0 40 IJAB Cc1cc(C(=O)NC[C@H]2CC[C@H](c3nc(N(C)C)ncc3-c3ccncc3)CC2)sc1C 100738963 DUSAIPUHPPSEDC-PUZFROQSSA-N 449.624 4.987 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 223472070 UZASDRWVRWUYMZ-FQEVSTJZSA-N 442.625 4.819 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1 223753953 AWAZQMJBKLMPKD-RPWUZVMVSA-N 441.560 4.761 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223854699 NASSAHVBKXAVPA-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)ccc1Br 223918971 HCAFHIMBMYTQAQ-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CCC(C)(C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224247078 WGOLPYLGVVDCNU-UHFFFAOYSA-N 429.369 4.737 0 40 IJAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)c1 225640792 ZFQKFSVZYQDDRG-SFTDATJTSA-N 436.606 4.761 0 40 IJAB C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1)c1ccccc1 225958320 HVDDNQXPKFSWDY-IBGZPJMESA-N 438.645 4.895 0 40 IJAB Cc1cc(OCC(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)ccc1Cl 257217591 CZPVLHFNYHHPHX-LADGPHEKSA-N 449.950 4.623 0 40 IJAB Cc1nccn1Cc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cnc3[nH]ccc3c1)C2 257238096 HJOPAYBNRVRHHB-ZEQRLZLVSA-N 439.563 4.742 0 40 IJAB CCN(CC)C(=O)Cc1c(C)nc([C@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C2)nc1C 257270859 MVXVPQLACSJFRS-SFHVURJKSA-N 449.426 4.801 0 40 IJAB CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)c(Br)cc1O 260786472 XIROSBYMGIWNEX-GESALYCCSA-N 448.386 4.928 0 40 IJAB CN1CCN(C(=S)c2cc(Br)ccc2OCc2ccccc2Cl)CC1 408572299 FXOPVIKNFUCLGY-UHFFFAOYSA-N 439.806 4.604 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@@H]2C1 408685181 QGSCCNHRNXTZCA-GDBMZVCRSA-N 428.410 4.803 0 40 IJAB O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 409139211 BOMXMMSYSIZYHD-LTGZKZEYSA-N 432.501 4.845 0 40 IJAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccco1 409350756 SDJPGBPGDVNGQL-UHFFFAOYSA-N 425.539 4.721 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)c(Cl)c2)c(OC)c1OC 409407877 AOSPZWVLIFYSFZ-WEVVVXLNSA-N 426.694 4.780 0 40 IJAB O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N1CCC(Cc2ccccc2)CC1 1565525029 XOCPOYXCPFPIIB-UHFFFAOYSA-N 448.632 4.780 0 40 IJAB COC(=O)[C@@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)c1ccc(Cl)c(F)c1 1630837614 VEJJRLKJPLZNJJ-QFIPXVFZSA-N 449.869 4.733 0 40 IJAB O=C(O)COc1ccc(CN2CCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cc1 1848353323 CKSBPBNTZQNVFW-NRFANRHFSA-N 426.900 4.719 0 40 IJAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12)N1CCOCC1 689079 WSOKLSUSGJPUDN-UHFFFAOYSA-N 431.717 4.790 0 40 IJAB COc1ccc2cc(CN(Cc3ccco3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 883258 ZKCIJDLQBYYNBC-KRWDZBQOSA-N 447.560 4.768 0 40 IJAB O=C(c1ccccc1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1339756 SAATXPLLGRPIAV-UHFFFAOYSA-N 429.545 4.706 0 40 IJAB CCCCSc1nc2nc3c(cc2c(=O)n1-c1ccc(OC)cc1)COC(C)(C)C3 2305203 AAPYMXCJIZILDF-UHFFFAOYSA-N 425.554 4.533 0 40 IJAB C[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1ncc(Cl)cc1Cl 2640795 NLAIJUVAQJERLV-LBPRGKRZSA-N 425.287 4.910 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C3=O 2704138 FXUCHKNGDUVATA-HSZRJFAPSA-N 425.440 4.576 0 40 IJAB CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@@H]1c1ccc(Br)cc1 3249711 BNBNZRNQPIRUKO-LJQANCHMSA-N 445.382 4.718 0 40 IJAB Cc1sc2nc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n(-c3ccccc3)c(=O)c2c1C 3291781 CWRHYEULZIIYNA-KSSFIOAISA-N 441.622 4.851 0 40 IJAB CCN(CC)CCCNC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 6193161 FAFZSTSSCCIAPV-UHFFFAOYSA-N 442.673 4.578 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1cc(C)ccc1C 6960783 IAJOVZUBPUJPJT-UHFFFAOYSA-N 426.582 4.881 0 40 IJAB Cc1cccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3cccc(Cl)c3C)s2)c1 8601179 VVKIUAPNKRYRHR-UHFFFAOYSA-N 427.957 4.686 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)c(C)c2)o1 8710306 JVTAAWQVPFHSQW-UHFFFAOYSA-N 449.326 4.712 0 40 IJAB CCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)cc1 8854081 IMNSJTQOXIJBRN-UHFFFAOYSA-N 430.526 4.932 0 40 IJAB Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCCCCC4)c(F)cc3c2=O)cc1C 9119123 LEWHFZRJEUAKBC-UHFFFAOYSA-N 442.556 4.508 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Cl)ccc1N1CCOCC1 9190264 NCIQVCFSIKKDCV-LBPRGKRZSA-N 429.731 4.889 0 40 IJAB O=C(Nc1ccc(I)c(C(=O)O)c1)c1ccc(Cl)c(Cl)c1 9225088 IGPOWVFADCDMQV-UHFFFAOYSA-N 436.032 4.549 0 40 IJAB Cc1cccc(Cc2cnc(NC(=O)C3CCN(C(=O)c4ccccc4C)CC3)s2)c1 9257736 DADSPGWCWORQLL-UHFFFAOYSA-N 433.577 4.842 0 40 IJAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)c1c(-c3ccccc3)n(C)c3ccccc13)C2=O 9285838 NDZZOTCQIHFOEG-QLXKLKPCSA-N 429.520 4.529 0 40 IJAB COc1ccc(-c2nonc2NC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)cc1OC 9303338 PRFMRYBKESYISC-UHFFFAOYSA-N 446.463 4.540 0 40 IJAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1 9415250 NDSIPBZMCULJSN-UHFFFAOYSA-N 439.928 4.574 0 40 IJAB CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccncc1 9465161 RYWXGHKZKDBZQG-CQSZACIVSA-N 436.566 4.603 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2ccc(C(C)C)cc2)cc1 10449088 PVRJHXOTXBLIHF-UHFFFAOYSA-N 448.588 4.903 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11123256 WVTQINAGOAYKSV-UHFFFAOYSA-N 447.771 4.686 0 40 IJAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl 12590938 OAQPUTGCDIUCBT-UHFFFAOYSA-N 427.593 4.856 0 40 IJAB Nc1nc2n(n1)[C@H](c1cccc(Br)c1)C[C@H](c1ccc(Br)cc1)N2 12630712 UXVOVXQLKMWCKU-CABCVRRESA-N 449.150 4.532 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1 12636785 QGAWRIVCUWREHR-HXUWFJFHSA-N 440.594 4.745 0 40 IJAB CCc1cccc(NC(=O)[C@@H]2CS[C@]3(c4ccc(Br)cc4)CCC(=O)N23)c1 12754261 VOMOFFSQEURLIP-RXVVDRJESA-N 445.382 4.541 0 40 IJAB O=C(N[C@H](C(=O)NCc1ccc(-c2ccc(F)cc2)o1)c1ccccc1)c1cccs1 12810137 TWTGEFGOVBBLMB-QFIPXVFZSA-N 434.492 4.935 0 40 IJAB CCCOc1ccc(NC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1OCCC 12925641 CGQVYHRQBYJYMU-UHFFFAOYSA-N 433.936 4.986 0 40 IJAB Cc1ccc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 13073656 UNXIOTARIVXUAG-UHFFFAOYSA-N 429.895 4.503 0 40 IJAB CCOc1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 13674693 CAFOYWNKVYOEOC-UHFFFAOYSA-N 438.549 4.612 0 40 IJAB CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 13936255 HOFKHGFWLDSBOJ-UHFFFAOYSA-N 439.562 4.807 0 40 IJAB C[C@@H](Cc1cccs1)C(=O)NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1 19457221 QCYOJCLWGXATBK-KRWDZBQOSA-N 434.540 4.808 0 40 IJAB CCCN1CCN(Cc2ccncc2)C[C@H](Cc2ccccc2-c2ccccc2OC)C1=O 19503256 AQMOPDIZYIEXGN-DEOSSOPVSA-N 443.591 4.670 0 40 IJAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 20062751 RSIACRXAZCXZHH-UHFFFAOYSA-N 442.924 4.585 0 40 IJAB O=C(Nc1ccccc1)c1ccc(CN2CCN(Cc3nc4ccccc4s3)CC2)cc1 22799471 FTJRYNYCWGMZFG-UHFFFAOYSA-N 442.588 4.866 0 40 IJAB CN(C)CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 22942444 UWKPDQILSSFARJ-UHFFFAOYSA-N 432.189 4.986 0 40 IJAB Cc1cc(C)c(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c(C)c1 23126156 WDNQFIWOTMWKKB-UHFFFAOYSA-N 448.910 4.783 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)cc1 27970683 YPNVVUNKAMJHDE-UHFFFAOYSA-N 441.329 4.521 0 40 IJAB COc1ccc(Sc2cc3c(cc2NC(=O)c2cccc(C)c2)n(C)c(=O)n3C)cc1 28049320 CZMOITYFPKJPEN-UHFFFAOYSA-N 433.533 4.598 0 40 IJAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N(Cc4cccnc4)C4CC4)cc3)ccc12 28515162 VBRIATOCXAABQF-UHFFFAOYSA-N 440.499 4.880 0 40 IJAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3c(C)c(-c4cccc(Cl)c4)nn32)cc1Cl 32074420 AQNVHKRGGKSEDF-INIZCTEOSA-N 445.306 4.696 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cc(F)cc(F)c4)cc3)n2)cc1 32578849 BPXWXGRWPPJEFQ-UHFFFAOYSA-N 437.402 4.708 0 40 IJAB O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)NCc1ccc(Cl)cc1 33325974 XQNUDYWMFKJXEH-GOSISDBHSA-N 427.957 4.710 0 40 IJAB O=c1cc(CSc2nc(Nc3ccc(F)cc3)c3ccccc3n2)nc2ccccn12 33874792 GAWVZIOHWWHKST-UHFFFAOYSA-N 429.480 4.813 0 40 IJAB COc1ccc(CCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1 35040597 QIMAXCKCEAWLLJ-SFQUDFHCSA-N 434.380 4.902 0 40 IJAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1cccc(F)c1 35270368 YETXGVJMUWCBNO-UHFFFAOYSA-N 427.888 4.858 0 40 IJAB CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(CC(C)C)cc2)c(C)n1 36615255 ZBYPCEQPENXGHU-UHFFFAOYSA-N 443.588 4.940 0 40 IJAB CCc1ccc(-n2c(C)nc3nc(N4c5ccccc5C[C@H]4C)[nH]c(=O)c3c2=S)cc1 40386923 XWNULGPDWYQHIE-CQSZACIVSA-N 429.549 4.792 0 40 IJAB CCc1ccc([C@@H](NC(=O)Cc2csc(NC(=O)C(C)C)n2)c2cccs2)cc1 58439444 BPANIWDMKKISJL-HXUWFJFHSA-N 427.595 4.810 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)N(C)c4cccc(C)c4)nccn3n2)cc1 67290500 FEWMYGWMKGELNL-UHFFFAOYSA-N 432.549 4.859 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC[C@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 72341452 DCRAEIHXTNGAGT-ICSRJNTNSA-N 437.613 4.547 0 40 IJAB Cc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)c3c(C)oc4c3CCCC4)n2)n1 72375471 HBNODAJIAQQHMJ-FQEVSTJZSA-N 431.540 4.990 0 40 IJAB O=C(Nc1ccccc1Cl)C(=Cc1ccc(C(=O)O)[nH]1)C(=O)Nc1ccccc1Cl 79019924 BIMAAXZNYFSOFG-UHFFFAOYSA-N 444.274 4.681 0 40 IJAB Brc1ccc(OCc2nn3c(-c4cc5ccccc5o4)nnc3s2)cc1 96193898 QEEILUFTVGJCCV-UHFFFAOYSA-N 427.283 4.941 0 40 IJAB CSCC[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 96232600 JZPZHJBITVIEFN-IBGZPJMESA-N 428.627 4.587 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1ccc(Cl)cc1 113627576 ZHDUHVZCJGBPEI-OALUTQOASA-N 426.925 4.526 0 40 IJAB CCOC(=O)C[C@H](O)C[C@@H](O)/C=C\c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 116584337 MAUQAXOHCVNUMX-NOVZDBGESA-N 449.522 4.997 0 40 IJAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 223024587 FOZUAHXPTNTHEV-ZEQRLZLVSA-N 428.561 4.644 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223060361 UHPYPYJAQDSLHM-OALUTQOASA-N 430.976 4.668 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1 223082148 SAZLVZNAWYVWMH-OAQYLSRUSA-N 426.626 4.952 0 40 IJAB CCc1ccc(N([C@@H](C)C(=O)N[C@@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 223114701 UXBWFNDMSOVCOW-UUOWRZLLSA-N 442.625 4.550 0 40 IJAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 223645920 YZVPSKCJMBDJLP-UHFFFAOYSA-N 447.896 4.713 0 40 IJAB CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c(C)c1)c1ccccc1 224015250 SUMCJVOAYLRNGX-JOCHJYFZSA-N 438.549 4.686 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C 224196543 SPVDSHMHXXMHBS-XMMPIXPASA-N 436.596 4.857 0 40 IJAB Cc1ccc(CN(C(=O)CCSCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224198707 HXSPUDDQOZFHBW-NRFANRHFSA-N 426.626 4.808 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224331058 NTUUUDLXQJFWMI-VWLOTQADSA-N 432.539 4.535 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccccc2Br)c(Cl)c1Cl 224618521 MWRRVYVMRPUANU-UHFFFAOYSA-N 425.131 4.590 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(F)cc1 224788175 UVLZMSKIMUTACZ-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1Cl 225121628 BZWXAWZXBSHQSK-WOJBJXKFSA-N 439.972 4.835 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)c(C)c1 225142516 WIEFGKBFHGDKHN-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 225413921 IJLFCXPIOWKBHB-DEOSSOPVSA-N 448.563 4.561 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C 225477872 IOSWLGLBMRGVOI-SFHVURJKSA-N 433.017 4.824 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 225587297 ZAPPGPROMKOMRT-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2cccc3cccnc23)CC1 225705912 WHEMITHPJLEVAE-UHFFFAOYSA-N 431.319 4.990 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1 225925898 XYHIFQLCKKAHKW-UHFFFAOYSA-N 441.380 4.650 0 40 IJAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1 226007940 JPYFZEIDYQZSIN-ROUUACIJSA-N 430.666 4.568 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NC3CCCCCC3)n2)C1 226009943 VPNJEFFLPAZKFR-SFHVURJKSA-N 430.666 4.712 0 40 IJAB CC(C)c1ccc(OCc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(C)n2)cc1 226822658 CZMHGBZAAIMXJQ-UHFFFAOYSA-N 430.961 4.902 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c1 260836486 PYZXQEVMCCBWDJ-HXUWFJFHSA-N 442.625 4.606 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)c1 408547284 YIQQZMXTWSJBDD-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB C[C@@H]1c2ccccc2CCN1C(=O)c1ccc(C(=O)N2CCc3ccccc3[C@H]2C)nc1 531371077 NMJYEIMUHQWXRP-RTBURBONSA-N 425.532 4.601 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cnn(C(C)C)c1)c1cn(CCC(C)C)c3cccc(c13)N2 604404643 IGPOGGPDOFMHSB-QHCPKHFHSA-N 445.567 4.665 0 40 IJAB biogenic O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)NCc1ccccc1 705339 BWVRJHQGTQXKCW-UHFFFAOYSA-N 433.558 4.957 0 40 IJAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 829761 QWBBDVFSTRTUKN-UHFFFAOYSA-N 434.492 4.813 0 40 IJAB Cc1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCCC2)cc1 923297 MDSXIVWYRQVCJO-UHFFFAOYSA-N 438.593 4.977 0 40 IJAB Cc1cc(C)cc(-n2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)c1 2251193 XJZZDWZEBRGRRN-UHFFFAOYSA-N 446.507 4.745 0 40 IJAB COc1ccc([C@H](O)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1 2376522 YMOBXJJLYXBYPI-WVXBCFDCSA-N 433.485 4.714 0 40 IJAB CCOc1ccc(C(=O)c2cn(Cc3cccc(F)c3)c3cc4c(cc3c2=O)OCO4)cc1 2693177 ILLISALFPCIXFC-UHFFFAOYSA-N 445.446 4.547 0 40 IJAB COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 3368877 QAHBZFQRONJIOW-UHFFFAOYSA-N 438.789 4.711 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc(OCC)c1OCC 4479509 NWSURMSBECXGGJ-UHFFFAOYSA-N 425.485 4.802 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2Cl)ccc1Cl 8752182 HVRJQJQTRKBWFD-UHFFFAOYSA-N 435.760 4.930 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1C 8831594 PLTGBESIQIIYLF-OAHLLOKOSA-N 443.638 4.742 0 40 IJAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1NCc1ccc2c(c1)OCO2 8844600 RNKHGVDVEMVWTL-UHFFFAOYSA-N 434.473 4.515 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 8966232 YMKDWQVRBMSBDK-UHFFFAOYSA-N 438.896 4.939 0 40 IJAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9119548 PIWUWCMNGFYURA-UHFFFAOYSA-N 448.482 4.883 0 40 IJAB Cn1c(SCC(=O)N(Cc2ccccc2)c2ccccc2)nnc1-c1ccccc1F 9165817 QBPZPVRPYPXSPE-UHFFFAOYSA-N 432.524 4.947 0 40 IJAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccccc1Br 9190301 WBGRGYACFTVHRS-UHFFFAOYSA-N 425.261 4.883 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1nn(-c2ccc(Cl)cc2)ccc1=O 9410045 MVXSAIXYPCQKGH-UHFFFAOYSA-N 428.197 4.810 0 40 IJAB CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 9464029 WNROXZPOKSQTRQ-FQEVSTJZSA-N 449.503 4.591 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1 9485291 ANMZOGUHAXPWST-UHFFFAOYSA-N 435.322 4.597 0 40 IJAB c1ccc(-n2nnnc2CSc2nnc(Cc3cccs3)n2C2CCCCC2)cc1 9514622 JCCWBEXAQRNMAN-UHFFFAOYSA-N 437.598 4.704 0 40 IJAB COCCNC(=O)CSc1ccccc1C(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 9515042 HUBQDBIUIHCJOF-LJQANCHMSA-N 448.588 4.699 0 40 IJAB CSc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)c(C)c4)n3)c2C)c1 9638728 OMALLHDODNNONU-UHFFFAOYSA-N 436.566 4.685 0 40 IJAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c2ccccc2S1 9835090 CLZWPFXBVJCYCX-OAHLLOKOSA-N 437.594 4.685 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc4cccnc34)cc2)cc1C 10426203 LYDCRBQKAQGPOU-UHFFFAOYSA-N 431.517 4.905 0 40 IJAB CCN(CC)C(=O)[C@H](OC(=O)c1sc2cccc(F)c2c1COC)c1ccccc1 12786540 OEVOZONUSABWEU-HXUWFJFHSA-N 429.513 4.953 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1c(F)cccc1F)CC2 12976137 CWHPDRHIINTDJL-RUZDIDTESA-N 438.474 4.568 0 40 IJAB Cc1ccc(-c2csc3ncnc(S[C@@H](C(=O)NC(N)=O)c4ccccc4)c23)cc1 13015165 DAIAVWXYFSGKOD-GOSISDBHSA-N 434.546 4.695 0 40 IJAB COc1ccccc1CN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13026967 FOFCWEBPEMXRCG-DEOSSOPVSA-N 432.520 4.731 0 40 IJAB C[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13072408 CLOLMYNWIKLJLT-CRALRDPISA-N 432.423 4.811 0 40 IJAB O=C([C@H](Sc1nnc(Nc2cccc(Cl)c2)s1)c1ccccc1)N1CCOCC1 13163483 QYOLHNBTHUYWBJ-QGZVFWFLSA-N 446.985 4.627 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 13688388 UUAUROANODHLDH-UHFFFAOYSA-N 436.577 4.755 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)cc2)n1C 13880427 YGCODYQDPVJDSJ-UHFFFAOYSA-N 449.001 4.641 0 40 IJAB Cc1cc(C)n(-c2ccc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)cc2)n1 14498794 GTJHVTVFWGZNFO-HXUWFJFHSA-N 432.549 4.925 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15992282 NATYWVKWAVEJPD-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB COc1cc(-c2nnc(NC(=O)c3ccccc3Oc3ccccc3)o2)cc(OC)c1OC 16047583 SEIDNGMMGVSWMS-UHFFFAOYSA-N 447.447 4.807 0 40 IJAB CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(F)cc1 16688486 PCBKMBMVSAPPBH-SFHVURJKSA-N 438.337 4.835 0 40 IJAB COc1ccc(OC)c(Nc2nc(NC3CCCC3)nc3c2cnn3-c2ccccc2)c1 16944489 WPOFVDWHJSHXEU-UHFFFAOYSA-N 430.512 4.931 0 40 IJAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)s2)cs1 17156360 NOPGYGNJEOMGOT-UHFFFAOYSA-N 433.363 4.591 0 40 IJAB CC(C)c1nc(N2CCC(NC(=O)[C@@H](C)c3ccccc3)CC2)ncc1-c1ccncc1 19451560 SBIZGPFGZNNHGP-IBGZPJMESA-N 429.568 4.551 0 40 IJAB COc1cccc(-c2cc(C)nc(C3CCN(C(=O)Cn4ccnc4C(C)C)CC3)c2)c1 19690982 GNVHKBRWCZYKSL-UHFFFAOYSA-N 432.568 4.792 0 40 IJAB CCn1ncc(CN2CCC[C@@H](c3nc(N(C)C)ncc3-c3cccc(Cl)c3)C2)c1C 19693957 OYFHRTBQGFPTHL-LJQANCHMSA-N 439.007 4.767 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@H]3CCCN(C(=O)Cc4ccccc4)C3)cc(C(F)(F)F)c12 19695769 OKVCJFHPOPQHLP-INIZCTEOSA-N 445.489 4.746 0 40 IJAB COCCN1CC=CC[C@H](C2CCN(Cc3ccc(-c4ccccc4OC)cc3)CC2)C1=O 19698455 NWQYKQJNVGMKHA-AREMUKBSSA-N 448.607 4.625 0 40 IJAB Cc1nc2sccn2c1CN1CC[C@H](c2cc(COc3cccc(Cl)c3)[nH]n2)C1 19704364 NGWGAQKSIINYJP-HNNXBMFYSA-N 427.961 4.649 0 40 IJAB Cc1[nH]c2ccc(F)cc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19793455 DJETZAIELROOFP-UHFFFAOYSA-N 441.550 4.883 0 40 IJAB Cc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)c3cnn(Cc4ccccc4)c3n2)cc1 20285836 QQNJTFULGPLYTF-UHFFFAOYSA-N 447.438 4.575 0 40 IJAB CCn1c2ccccc2c2cc(CNCCSc3nnnn3-c3ccccc3)ccc21 22108086 PYDURHPPRRRVHB-UHFFFAOYSA-N 428.565 4.672 0 40 IJAB COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccc(Cl)c(Cl)c1 22109506 NGENHSMELZOIGZ-UHFFFAOYSA-N 425.341 4.887 0 40 IJAB O=C(c1cccc(Br)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605107 AHPZRZLMWBVVIY-UHFFFAOYSA-N 442.382 4.531 0 40 IJAB O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 23108049 LSADJCUUYBNTQI-KRWDZBQOSA-N 439.478 4.809 0 40 IJAB COCCn1c(SCc2coc(-c3ccc(Cl)cc3)n2)nnc1-c1ccncc1 25759389 SJGPXAZXLFEYKR-UHFFFAOYSA-N 427.917 4.587 0 40 IJAB O=C(NC1CC1)c1ccc(CN(Cc2cnn(-c3ccccc3)c2)Cc2ccco2)cc1 26927090 WXSGHLDAOGZIDP-UHFFFAOYSA-N 426.520 4.560 0 40 IJAB CCSCn1nnc(-c2ccc(Br)cc2)c1C(=O)Nc1ccc(C)cc1 32611868 YAJVVCZTTRCJOS-UHFFFAOYSA-N 431.359 4.979 0 40 IJAB O=C(NCc1ccccc1Cn1ccnc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32859991 MFTOFQYVPOUAPJ-UHFFFAOYSA-N 427.348 4.899 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(O)=Nc2c(-c3ccc(F)cc3)cnn21 35685073 CFUBFQVVGGDLKO-MRXNPFEDSA-N 434.349 4.759 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2C)cc1 44949567 CPHIYHPQSHGGOA-DEOSSOPVSA-N 434.561 4.912 0 40 IJAB CC(C)(C)OC(=O)N[C@@H]1CCc2nc(-c3cccnc3)nc(Nc3ccc(F)cc3)c2C1 57774946 WYCKJQMQTCCGGH-GOSISDBHSA-N 435.503 4.803 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 58438723 CGBRWURLLFCELN-UHFFFAOYSA-N 427.460 4.720 0 40 IJAB COc1ccc([C@@H]2c3cnn(C(C)(C)C)c3NC3=NC(=O)N(c4ccc(F)cc4)[C@H]32)cc1 78546682 FVQVAWZSAUIDSB-UXHICEINSA-N 433.487 4.751 0 40 IJAB O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)N(CCO)[C@H]1CCc2ccccc21 79019714 BKGVWSUEBADYPE-QXNWPYRLSA-N 434.561 4.508 0 40 IJAB COc1cc([C@H]2N(Cc3ccco3)C(=O)c3ccccc3N2C)c(Br)cc1O 83881764 DWYLYADWEVGONC-HXUWFJFHSA-N 443.297 4.547 0 40 IJAB Cc1cc(Br)cc(C)c1NCc1nccn1CC(=O)N1[C@@H](C)CCC[C@@H]1C 96012845 NLSMKIAOSKQFSE-IRXDYDNUSA-N 433.394 4.664 0 40 IJAB C[C@@H](NC(=O)C1CCN(c2cc(-n3ccc4ccccc43)ncn2)CC1)c1ccccc1 96124041 SZOSXUWYCYZNOI-LJQANCHMSA-N 425.536 4.514 0 40 IJAB COc1ccc(OC)c([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(O)=C32)c1 102753350 UOKCEFADCNHZRQ-YEJXKQKISA-N 436.443 4.855 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102763033 KRABEFAWQGNOTJ-ACRUOGEOSA-N 440.833 4.669 0 40 IJAB Cc1ccc(N2C(=O)C[C@@H](N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc3)C2=O)cc1 103159780 KDVGSQOASWJZFT-JOCHJYFZSA-N 432.907 4.936 0 40 IJAB COCCn1c(C)cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1C 106732318 WVJHKXBWHJJNDV-WQRHYEAKSA-N 449.370 4.750 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)c1 108995960 PACISVTZIWTJMA-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB CC[C@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccc(OC)c(OC)c1 218947363 DETQGVZIVNOBSW-HNNXBMFYSA-N 442.737 4.766 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)CC1 219405966 BVMPEZBLCDBUTN-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CSc1ccccc1NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222382054 OCWQZPWMLHQIQA-UHFFFAOYSA-N 447.409 4.900 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 223424733 OIFVJYGADOQBIB-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1 223504578 MRUZETGLBSFTHU-FQEVSTJZSA-N 442.625 4.652 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccccc1 223516424 HFUCDSYEXXLYCU-UHFFFAOYSA-N 434.989 4.540 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224054340 AMXKPYRYOWHJIU-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB Cc1cc(C(=O)Nc2cccc(OC(C)C)c2)ccc1N(C)S(=O)(=O)c1ccccc1 224199638 WNAQTBXJXVEJSS-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N(C)c3ccccc3)c2)cc1 224343333 FKYGAUUAHJCGJO-UHFFFAOYSA-N 428.941 4.750 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(C)c1 224474664 OBEXIOTTWADBRO-HXUWFJFHSA-N 437.367 4.624 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(Cl)c1 224517874 PXUHCPUNXJIPRH-OAQYLSRUSA-N 449.016 4.525 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)cc1 224911261 DKHOZJOJJZXYLD-UHFFFAOYSA-N 435.549 4.648 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 225443695 GZZYSBDYPPKITL-PMACEKPBSA-N 445.003 4.874 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1 225528202 VBQITQPMDVLCAQ-NZQKXSOJSA-N 426.626 4.950 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cccc(C)c1 225619228 JADPQOMDJRESPR-DEOSSOPVSA-N 434.967 4.577 0 40 IJAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1sccc1C 225679505 RDEYHVMPBXXYIL-NHCUHLMSSA-N 436.606 4.761 0 40 IJAB CSc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225742013 HEALHKOVWYETQJ-UHFFFAOYSA-N 442.587 4.634 0 40 IJAB Fc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(C(F)(F)F)n2)cc1 225949464 HVCJGODLOUVAKH-UHFFFAOYSA-N 447.461 4.641 0 40 IJAB C[C@@H]1CCCCN1CCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 257268014 MJWLFYSGJZXMTB-OAQYLSRUSA-N 438.587 4.823 0 40 IJAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@@H](O)CC)n1 257291221 QGDXLHDHOBETDI-IBGZPJMESA-N 426.488 4.543 0 40 IJAB COc1ccccc1Cc1cc(C(=O)N2C[C@H]3[C@@H](Oc4ccccc4)CC[C@H]3C2)ccn1 257320764 VYMKOIUBNGKULF-NZJKTDFXSA-N 428.532 4.611 0 40 IJAB CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)[C@H]4CC[C@H](OC)CC4)CC3)noc2n1 257328562 XGEPYSREUSUTEZ-KOMQPUFPSA-N 439.478 4.715 0 40 IJAB CC(F)(F)[C@]1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc(Br)cc1 408998809 ONWKFVFLSRHWLH-GOSISDBHSA-N 443.675 4.697 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccccc2)c(C)c1 409058717 VEGUDAALUGJQMA-UHFFFAOYSA-N 442.625 4.642 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 409369095 BXDFIHRUXKYBQV-RUZDIDTESA-N 442.515 4.902 0 40 IJAB Cc1cccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 1341722 KDOOZIPFXDVATJ-RUZDIDTESA-N 445.563 4.858 0 40 IJAB O=C(COC(=O)c1ccccc1Br)Nc1cc(C(F)(F)F)ccc1Cl 1962728 WTGUWXTUGVDHEY-UHFFFAOYSA-N 436.611 4.917 0 40 IJAB O=S(=O)(c1cccs1)N1CN(CCC2=CCCCC2)c2nc3ccccc3nc21 2428850 QKQSKKWYRPWAJL-UHFFFAOYSA-N 426.567 4.555 0 40 IJAB CC(C)(C)c1cc(NC(=O)CSc2nc(O)c3ccccc3n2)n(-c2ccccc2)n1 2616252 WYGFSGJBVPUEJR-UHFFFAOYSA-N 433.537 4.549 0 40 IJAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1 3423833 JOYKBJWEMIWUOH-QFIPXVFZSA-N 438.449 4.589 0 40 IJAB COc1cc2c(cc1NC(=O)COC(=O)c1ccccc1OC(F)F)oc1ccccc12 3573406 GRNJIMVOPDLQGW-UHFFFAOYSA-N 441.386 4.992 0 40 IJAB CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1 5945982 DIYPQZGKBKYUJI-UHFFFAOYSA-N 440.750 4.578 0 40 IJAB COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1 8635850 LOSDRZIVJTXAOO-DWLFOUALSA-N 438.572 4.513 0 40 IJAB biogenic,in-vitro O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC(=O)Cc1ccccc1 8824143 ZBWKVAYBEMSCTG-UHFFFAOYSA-N 428.513 4.986 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)cc1 8852985 JCALNRYXUVGGJQ-UHFFFAOYSA-N 429.542 4.811 0 40 IJAB COc1ccccc1NC(=O)CSc1ccc(-c2sc(-c3cccnc3)nc2C)nn1 8875948 RYNBCRGVIYVPHT-UHFFFAOYSA-N 449.561 4.710 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2)N1Cc1cccnc1 8995844 YUZVPGIAPCPJED-HXUWFJFHSA-N 447.288 4.696 0 40 IJAB COc1cc(NC(=O)COc2ccc(Cl)c(C)c2)ccc1NC(=O)c1cccs1 9010433 QWNZNPIWVWSGDO-UHFFFAOYSA-N 430.913 4.988 0 40 IJAB O=C(c1ccccc1Cl)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 9057640 BTXORGNQALUPPV-INIZCTEOSA-N 447.638 4.604 0 40 IJAB Cc1ccc(S(=O)(=O)NC[C@@H](OC(=O)c2c(F)cccc2Cl)c2ccccc2)cc1 9126609 NNXSEUCAGFNAPI-HXUWFJFHSA-N 447.915 4.664 0 40 IJAB CC(C)(C)SCCNC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 9427212 LNRNJQRAILIEEF-HSZRJFAPSA-N 442.650 4.765 0 40 IJAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)c1nnc(-c2ccccc2)o1 9478348 VXTWRHZCZKFZFG-JTQLQIEISA-N 433.324 4.869 0 40 IJAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N(Cc1ccccc1)Cc1ccccc1 9544502 WVWHAJZOILYYAH-OAHLLOKOSA-N 434.487 4.544 0 40 IJAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 9580179 QYBJNYRKIPZNQN-UHFFFAOYSA-N 441.258 4.515 0 40 IJAB CC(=O)c1ccc(N2C(=O)N(Cc3ccccc3Cl)c3ccccc3S2(=O)=O)cc1 9663817 GIIPEWRGUQHTPN-UHFFFAOYSA-N 440.908 4.878 0 40 IJAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 9671916 QUZFAHPBYQWDGR-DEOSSOPVSA-N 426.520 4.552 0 40 IJAB O=C(Nc1ccc2ncsc2c1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10217239 JQFYYACHPKXUFM-UHFFFAOYSA-N 449.557 4.690 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccncc1 10231109 OGOYHZKJSFWGLC-UHFFFAOYSA-N 435.475 4.746 0 40 IJAB O=c1c2ccccc2nc(SC[C@@H]2CN(Cc3ccccc3)CCO2)n1C1CCCC1 12749823 KGUSZDQCDRBMKT-NRFANRHFSA-N 435.593 4.505 0 40 IJAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 12788182 MOPCKWKQGKURPL-STQMWFEESA-N 446.960 4.621 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc(C)c1C)CC2 12877649 ICALRZLZVKOUGG-HHHXNRCGSA-N 430.548 4.907 0 40 IJAB O=S(=O)(N[C@H](c1ccc(F)cc1)c1cccs1)c1ccc(Br)cc1 12881248 JZCDOIMORIFKKY-QGZVFWFLSA-N 426.332 4.718 0 40 IJAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCCOc2ccccc2)c1 13039097 XTBNFVXBVCMQSI-UHFFFAOYSA-N 437.517 4.662 0 40 IJAB COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(C2CC(C)(C)NC(C)(C)C2)C4)cc1 13609124 OGRYOYKNQBRMJO-UHFFFAOYSA-N 448.563 4.930 0 40 IJAB biogenic CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)OCC(=O)c3cccs3)cc2C1=O 13856604 HCUQVZQKSBTEFT-UHFFFAOYSA-N 447.512 4.713 0 40 IJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1 13998042 GDQRCKHYWHXQLH-IBGZPJMESA-N 438.549 4.819 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C2CCCCC2)cc1 14135467 SVYIHGGZEKTBDL-UHFFFAOYSA-N 428.598 4.882 0 40 IJAB COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 14426503 IHLLQBOTFWQSRA-IRXDYDNUSA-N 444.597 4.539 0 40 IJAB CC1=Nc2ccccc2N=C(NC(=O)CSc2nccc(C)n2)[C@@H]1c1ccc(F)cc1 14607989 ZJVKPQOEHADUHR-NRFANRHFSA-N 433.512 4.752 0 40 IJAB CCN(CC(=O)NCc1cccs1)c1ncnc2scc(-c3ccc(OC)cc3)c12 15167629 CCSYJWPWACIWHP-UHFFFAOYSA-N 438.578 4.571 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3Br)c2)cc1 15350180 VHXXRWCDMUPVQI-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CN(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 16188085 KWGUMUWUTBPCLU-UHFFFAOYSA-N 442.151 4.559 0 40 IJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)cc1 17096962 WGDYGHVNIQIMGH-KRWDZBQOSA-N 430.508 4.960 0 40 IJAB COc1cccc(CN2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)c1OC 19564357 ADZOIFOSRCVVKV-CQSZACIVSA-N 435.446 4.947 0 40 IJAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)COc2ccccc2)n1 19689645 DTLCXJXNFUYKAD-OAQYLSRUSA-N 436.943 4.606 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)CC3CCCCC3)C2)nc2c1CCCN2Cc1ccccn1 19706754 WZVZXRAIFXTJRW-JOCHJYFZSA-N 447.627 4.809 0 40 IJAB Cc1nc([C@@H]2CCN(Cc3ccc(OC(C)C)cc3)C2)ncc1C(=O)Nc1ccccc1F 19758024 DHLNOWXSJPQSLI-HXUWFJFHSA-N 448.542 4.953 0 40 IJAB CCOC(=O)c1sc(Nc2ncc(C(=O)Nc3ccc(F)c(Cl)c3)c(C)n2)nc1C 19819547 CMAQXLZFYLKURJ-UHFFFAOYSA-N 449.895 4.515 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NCc2ccc(-n3ccnc3)cc2)c(Br)c1 20451129 NIBPJFRNARURKK-UHFFFAOYSA-N 442.357 4.628 0 40 IJAB c1ccc(-n2cc(CNC[C@@H](c3ccco3)N3CCCCC3)c(-c3cccnc3)n2)cc1 22932585 XLVWMSUJDQWBAF-DEOSSOPVSA-N 427.552 4.844 0 40 IJAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 30013223 QURGIEFVEJENSN-UHFFFAOYSA-N 445.567 4.685 0 40 IJAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)NC3CCCCC3)c2c1 32985742 SNMUIIQROYDXHL-UHFFFAOYSA-N 432.520 4.906 0 40 IJAB Cc1ccc2c(=O)cc(CSc3nnc(COc4ccccc4Cl)n3C)[nH]c2c1C 33064352 HECDDHNOOQGKLG-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB O=C(Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1)Nc1ccc(F)c(Cl)c1 33067778 KENODCVZIMYVMQ-UHFFFAOYSA-N 438.846 4.710 0 40 IJAB O=C1S/C(=C\c2ccccc2I)C(=O)N1Cc1ccc(F)cc1 33622494 MHIKKYOMUOJEEQ-DHDCSXOGSA-N 439.249 4.667 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)c1 34837946 UPOARJRAZMNOJH-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C1N/C(=N\c2cc(C(F)(F)F)ccc2Cl)S/C1=C/c1ccc2c(c1)OCO2 35648016 GBBCARHGWMGFND-GIDUJCDVSA-N 426.803 4.979 0 40 IJAB COC(=O)C[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1[C@H](C)c1ccccc1)c1cccc(F)c1 36148410 ZWHOCWBKIZUKFK-LAMXGVLKSA-N 436.527 4.820 0 40 IJAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC[C@H](C)C3)c(O)n2n1 36370430 GXFVLAMSCDUJEK-LRDDRELGSA-N 435.391 4.643 0 40 IJAB COc1cccc(CN(C)C(=O)COc2cc3sc(C)nc3c3sccc23)c1OC 39477774 BASSPWYGCJKLHF-UHFFFAOYSA-N 442.562 4.874 0 40 IJAB Cc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccccc4Cl)c3n2)cc1 40485245 BCOFFDIXUKCBER-UHFFFAOYSA-N 442.906 4.917 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(Cc2ccccc2Cl)CC1 44855666 LDBIPIQNKGREHY-JOCHJYFZSA-N 442.987 4.979 0 40 IJAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2cc(Nc3ccccn3)cc(C)n2)C1 72374978 OUEPVPCQXXLSFR-HXUWFJFHSA-N 446.551 4.631 0 40 IJAB CC(C)[C@@H]1CCCN1c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 84456593 GMAAOYSSCIMURX-KRWDZBQOSA-N 428.627 4.877 0 40 IJAB CC(=O)OCCc1cccc(NCc2cn(-c3ccc(Br)cc3)nc2C)c1 95467781 PNVJCVLJZDOXQM-UHFFFAOYSA-N 428.330 4.661 0 40 IJAB COc1cc([C@@H]2SC(C)=Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc(OC)c1OC 95478040 BIRKSJKFKIWXDT-LIRRHRJNSA-N 447.557 4.631 0 40 IJAB COc1ccc(-c2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4)cc3o2)cc1OC 98086942 UOBLUQXGQGWSFA-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB Cc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)c(Cl)c1 98211499 FLMMQKAUMLMLDF-UHFFFAOYSA-N 436.855 4.534 0 40 IJAB CCOc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)cc3)no2)cc1OCC 98212224 HQZCCYFPIPHIAL-IBGZPJMESA-N 437.496 4.520 0 40 IJAB CC(C)Oc1cccc(CN[C@@H](c2cc(O)n3nc(C4CCOCC4)cc3n2)C(C)C)c1 100730064 NYAAPSFHMDVTHL-RUZDIDTESA-N 438.572 4.603 0 40 IJAB Cc1ccc(CNc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101208687 JURPEBRBUUGSMM-JSODFGIGSA-N 441.959 4.587 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12 195530667 APDHZTJOKCUNND-FBKDDSFISA-N 434.915 4.823 0 40 IJAB COCCNC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1OCc1ccccc1 219766252 YDLOWHJJWSMWNM-UHFFFAOYSA-N 438.911 4.548 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(Cl)c1 223369174 JDBLUVHEYYFVKJ-GOSISDBHSA-N 443.758 4.579 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 223401873 ADDBAYCMZQZWOL-IBGZPJMESA-N 434.939 4.580 0 40 IJAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 223594308 XAGVCGTXGCPJQU-RBUKOAKNSA-N 434.348 4.613 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223863531 JFIYULWBDIQAIL-SFHVURJKSA-N 428.960 4.503 0 40 IJAB COc1cccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)c1 224134783 JQAPVWZLKOLNJO-QJOMJCCJSA-N 434.561 4.585 0 40 IJAB Cc1cc(C)cc(CSCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224280566 KSSGWKJXOBJQRA-FQEVSTJZSA-N 444.616 4.865 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 224690771 YAVFSOUVAYEFHM-UHFFFAOYSA-N 439.577 4.743 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1 225192128 SOVYQBFFKXTSNJ-LJQANCHMSA-N 428.548 4.662 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 225244081 OPKFKHRNIWMGBP-JOCHJYFZSA-N 430.976 4.833 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1 225382528 YZGQBOMQRJKHJY-HSZRJFAPSA-N 442.625 4.652 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 225454190 RQNLGLDAWVLISE-NHCUHLMSSA-N 426.626 4.603 0 40 IJAB COC(=O)c1cc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)ccc1OCC(C)C 225753465 UPZWTLIINUWEFR-UHFFFAOYSA-N 425.525 4.967 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257228370 FTOANZWPQOZEHL-QHCPKHFHSA-N 432.499 4.816 0 40 IJAB Cc1ccc(CC(=O)N2CCC(Cc3ccccc3-c3ccccc3C)(C(N)=O)CC2)cc1 257255313 KGZWGJDAMDMTKQ-UHFFFAOYSA-N 440.587 4.850 0 40 IJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1 334158850 OHPBGKCMMZDNTR-BIENJYKASA-N 441.984 4.882 0 40 IJAB Cc1cc(C=O)c(C)n1NC(=O)c1cc2cc(Br)cc(Br)c2o1 408568877 XGAOPDYYFXYJBW-UHFFFAOYSA-N 440.091 4.573 0 40 IJAB S=C(c1cc(Br)ccc1OCc1ccccc1Cl)N1CCOCC1 408575850 OPOQYKMSNREEEI-UHFFFAOYSA-N 426.763 4.689 0 40 IJAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409018567 XFTZKVXOOUJOQQ-NPRIEWAGSA-N 440.521 4.548 0 40 IJAB O=C(CCc1ccccc1Br)NC[C@H](O)c1ccc(-c2cccs2)cc1 1775978540 TUIMFAQGHOJMIK-IBGZPJMESA-N 430.367 4.960 0 40 IJAB COc1ccccc1NC(=O)CCSc1nnc(-c2ccccc2Br)o1 645113 KIAGHTIUOPFWJK-UHFFFAOYSA-N 434.315 4.629 0 40 IJAB O=C(CS[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)c(Cl)c1 778044 GQNNOQQXCOFZOS-OAHLLOKOSA-N 443.739 4.651 0 40 IJAB O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1cc(Br)ccn1 826816 HPNUWRZWTJJPJQ-UHFFFAOYSA-N 432.071 4.560 0 40 IJAB Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3N2)cc1 900598 VCAKXPVLWFNIEB-UXHICEINSA-N 425.483 4.873 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)c1C 915253 SEOXPVZSNJUHRU-UHFFFAOYSA-N 443.576 4.930 0 40 IJAB COc1cc2cc(CN(C(=O)Nc3ccccc3)C3CCCCC3)c(=O)[nH]c2cc1OC 1335671 PPSXQRBGSCAZEP-UHFFFAOYSA-N 435.524 4.912 0 40 IJAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 1374164 HUROXXGZXFAKLE-QHCPKHFHSA-N 434.588 4.834 0 40 IJAB O=C(OCCOCCN1CCCCC1)[C@H]1c2ccccc2Sc2ccc(Cl)cc21 1718761 UVAZILGFVKGXCS-QFIPXVFZSA-N 431.985 4.982 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)CCNC(=O)OC(C)(C)C)ccc12 2150470 DHJVTBSRGFIKGF-UHFFFAOYSA-N 437.492 4.512 0 40 IJAB biogenic CCCCCOC(=O)c1c(N)n(-c2cccc(C(=O)OCC)c2)c2nc3ccccc3nc12 2406445 YTHMPSDVYPGWCC-UHFFFAOYSA-N 446.507 4.680 0 40 IJAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc(-c3cc(Cl)ccc3OC)n[nH]2)c1C 2657959 DHMFMKRSVIAXAK-CYBMUJFWSA-N 448.976 4.734 0 40 IJAB CCN(CC)P(=NC(=O)c1ccccc1)(c1c(C)nc2ccccn12)N(CC)CC 5072686 BJUNFCNEZOFCPB-UHFFFAOYSA-N 425.517 4.823 0 40 IJAB C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1cccc(C(F)(F)F)c1 8720252 WPAVSOBQNQRTNW-HNNXBMFYSA-N 448.466 4.997 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1F)c1ccc(Cl)cc1Cl 8810576 QYLXAFLGNYHIQO-UHFFFAOYSA-N 431.316 4.559 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1Cc1cccnc1 8846043 YSOSWHZSTFTBSI-HXUWFJFHSA-N 447.288 4.696 0 40 IJAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 8942112 AOWLWVQSVNNLSB-QWHCGFSZSA-N 431.587 4.820 0 40 IJAB O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCN(C(=O)c2cccs2)CC1 8984730 MGZYHRISWBATPG-UHFFFAOYSA-N 435.332 4.913 0 40 IJAB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc(C)cc2OC)cc1 9272606 WEAJJGSPHVJWRZ-UHFFFAOYSA-N 430.504 4.858 0 40 IJAB COc1cc2oc(=O)c(CC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(C)c2cc1Cl 9302671 ZGJVEJCVFKRMOU-ZDUSSCGKSA-N 438.911 4.535 0 40 IJAB COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccc4c(c3)OCO4)oc3ccccc23)cc1 9518486 DITNQEJNMQJDOV-UHFFFAOYSA-N 444.443 4.604 0 40 IJAB O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc(Cl)cc1 9660711 DYDLNCOCZFYKCZ-UHFFFAOYSA-N 446.721 4.615 0 40 IJAB Cc1ccc(-c2ccsc2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 9665448 HVYZXFJNDBWWDP-UHFFFAOYSA-N 448.544 4.943 0 40 IJAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)CSc1ccc(Cl)cc1 9668075 WIOMCTASWHWSIC-UHFFFAOYSA-N 429.958 4.854 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10333930 XEICSFHQIVYLCS-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CCc1cccc(CC)c1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10337378 IZSFCWBHKCZKQX-UHFFFAOYSA-N 437.005 4.958 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2ccc(C(C)C)cc2)cc1 10541225 FKFAXDYRNZMOIX-FQEVSTJZSA-N 428.598 4.572 0 40 IJAB CCN(CC)CCN(C(=O)c1ccccc1Cl)c1nc2cc3c(cc2s1)OCO3 12140874 LSKDNHXDFDFJMJ-UHFFFAOYSA-N 431.945 4.667 0 40 IJAB C[C@@H](NC(=O)Cc1coc2ccc3ccccc3c12)[C@@H](c1ccccc1)N1CCOCC1 12781431 NFNIPJBICOBPEU-WINIVTDRSA-N 428.532 4.707 0 40 IJAB CC[C@H](C)N1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12868645 LYCAFHNRNMDXRL-LCAJTWGOSA-N 435.955 4.651 0 40 IJAB biogenic Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)cs1 12975201 IBJNRHXCZPHSIE-UHFFFAOYSA-N 435.368 4.632 0 40 IJAB CCC(=O)c1ccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1 13003265 CSTJHKIYFZZDGB-UHFFFAOYSA-N 439.899 4.553 0 40 IJAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccccc3)[C@H]2c2ccccc2OC)cc1 13119970 ANNBJBDAUUOBHP-WIOPSUGQSA-N 430.504 4.827 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 14413299 BODPMEDTBCXBEY-UHFFFAOYSA-N 434.439 4.539 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 14573759 FTMSEYJDYSDLAR-QGZVFWFLSA-N 434.989 4.622 0 40 IJAB COc1ccccc1NC(=O)CSC1=NC(c2ccccc2)=NCN1c1ccccc1 15860586 XBAXIGAJSHRIHM-UHFFFAOYSA-N 430.533 4.647 0 40 IJAB C[C@@H](OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)Nc1cc(F)ccc1F 16053453 HXVXLHVXWDMZHW-CQSZACIVSA-N 429.394 4.867 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)c3cc(C)c(C)s3)C1)N2 19124684 BTALICGEQMKZCC-HLLBOEOZSA-N 426.508 4.710 0 40 IJAB Cc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)COc2ccc(F)c(Cl)c2)n1 19286786 QBRPTUZJOIEGLX-OAQYLSRUSA-N 440.906 4.772 0 40 IJAB CCNC(=O)[C@]1(Cc2ccc(-c3ccc(C)cc3)cc2)CCCN(C(=O)c2cccnc2)C1 19528655 QGHZWEZXEZNXHB-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB CCCCOc1cccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)c1 19640499 QYQNYZRANOEZAA-UHFFFAOYSA-N 444.487 4.927 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3cccc4cccnc34)C2)ncc1C(=O)Nc1ccccc1 19765138 IKQHZGFPEOUMOU-QFIPXVFZSA-N 437.547 4.965 0 40 IJAB Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2-c2ccccc2)C1 19858253 STPYFQOEBSKAJN-QFIPXVFZSA-N 448.588 4.843 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl 20480995 HRIORORVKLFJDS-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB O=C(NCc1cccnc1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2 20744408 CSXULSPLOYSMKW-XMMPIXPASA-N 425.532 4.845 0 40 IJAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2ncc(-c3ccc(F)cc3)o2)C1=O 22240213 BAYRTXWWMBNBGY-HXUWFJFHSA-N 434.254 4.755 0 40 IJAB O=C(NCCCC(=O)N(CCc1ccccc1)Cc1cccs1)c1ccc(F)cc1F 25669504 FHVMSPXWRMCAAM-UHFFFAOYSA-N 442.531 4.808 0 40 IJAB O=c1c2ccccc2nc(SCc2coc(-c3ccc(F)cc3)n2)n1C[C@@H]1CCCO1 26184981 MZIGCXPKVSEZPR-SFHVURJKSA-N 437.496 4.662 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 29256328 VZEMRTGMSBACJW-UHFFFAOYSA-N 448.567 4.708 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nc2ncccc2c(=O)n1-c1ccccc1 32885486 VXKXDILKHHEBRG-UHFFFAOYSA-N 430.533 4.635 0 40 IJAB CCOc1c(Br)cc(C(=O)Nc2cccc(Br)c2)cc1OC 36795767 QAACAZGRXZNLEQ-UHFFFAOYSA-N 429.108 4.871 0 40 IJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 44880150 YFFUZIBOEZFVSM-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN1CCC(c2nc(-c3cccc(C)c3)no2)CC1 49403244 TWFTUQUSRCHGJB-UHFFFAOYSA-N 440.931 4.525 0 40 IJAB CN(CC(=O)Nc1ccccc1C(F)(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 58377515 SOMIDSIHUPUOAD-WMZOPIPTSA-N 433.257 4.541 0 40 IJAB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]12 59433382 NUVFSLFCRDNRGN-IOXNAGQWSA-N 437.495 4.573 0 40 IJAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 60254803 RMGUYBFXTMUGFD-MNHALERFSA-N 447.490 4.808 0 40 IJAB COc1ccccc1OCCN(C[C@@H](O)COc1cccc2[nH]c3ccccc3c12)C(C)C 65743083 LQUBFKUWSKDUMH-HXUWFJFHSA-N 448.563 4.859 0 40 IJAB in-vitro O=C(NCCc1ccc(F)cc1)[C@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 72272637 PHDKLXGWICJSIX-AHWVRZQESA-N 430.523 4.665 0 40 IJAB COc1cc(OC)nc(Oc2cccc(-c3ccncc3)c2C(=O)OCc2ccccc2)n1 85389102 MDIQQWYYWPGEES-UHFFFAOYSA-N 443.459 4.705 0 40 IJAB O=C(c1c[nH]c2ccccc12)[C@H](NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1 95405892 UFYYIVLOCRFPAZ-ILBGXUMGSA-N 445.588 4.817 0 40 IJAB O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 100153632 JUXDLVAYKRZNHF-SFHVURJKSA-N 443.931 4.600 0 40 IJAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc1 222884098 SINPPHWTNYDOMI-RJDQKLELSA-N 446.547 4.932 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)c1 223206064 SUBGTMBDCXIANZ-PHCAOYFPSA-N 430.504 4.778 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1Cl 223269103 SRPQCMHSSUTWPG-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)Cc1c(Cl)cccc1Cl 223655034 BSBVNPOARKOLRA-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 224071865 MVEAGZYGXPBPLZ-GOSISDBHSA-N 442.987 4.757 0 40 IJAB Cc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 224092677 KZQFFSHYYUJLEN-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 224212267 ANTSWXUSHJHURB-UHFFFAOYSA-N 436.577 4.709 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1Cl 224226506 DNBXYAUGWSRALF-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB Cc1ccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1C 224253415 ONJSRLBAJGQRPY-UHFFFAOYSA-N 434.374 4.937 0 40 IJAB COc1ccccc1N(Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1)S(C)(=O)=O 224740719 OCXFOUPEKWYROV-UHFFFAOYSA-N 446.613 4.606 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F 225191633 REFATZXDBRCNRZ-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)N[C@H](C)CC)cc1 225197640 YVGZDBDPZIYQDJ-QZTJIDSGSA-N 430.976 4.613 0 40 IJAB C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccccc3)n2)C1 225928173 TWMWIFDGDUNQDU-SFHVURJKSA-N 433.581 4.992 0 40 IJAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc4cccc(F)c4[nH]3)C2)o1 257226432 FKOZBENTLLUIAG-SFHVURJKSA-N 433.483 4.914 0 40 IJAB COc1cccc(CN2CCC[C@H](c3cc(C(=O)NC4CCCCCCC4)on3)C2)c1 257226721 FLVQPSSQVUZABF-FQEVSTJZSA-N 425.573 4.906 0 40 IJAB COc1cccc(Cc2ccc([C@@H]3CCCN(CC(=O)N(C)C4CCCCC4)C3)nc2)c1 257253441 JYYIGRKVFBXIBW-HSZRJFAPSA-N 435.612 4.652 0 40 IJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 408694250 HHWMOTMKVNJCHN-QHCPKHFHSA-N 438.549 4.900 0 40 IJAB Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 408924903 QLEDUZVQPLNPLV-UHFFFAOYSA-N 426.563 4.668 0 40 IJAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409003154 DZYGWYVOLKTDQJ-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 409360964 OGCIFEAKOLCWHY-UHFFFAOYSA-N 426.611 4.905 0 40 IJAB CC(=O)N1C[C@H]2[C@@H](NC(=O)Cc3c(C)nc4ccccc4c3-c3ccccc3)CCC[C@H]2C1 574118967 VCAANWHXSNROQH-NZJKTDFXSA-N 441.575 4.516 0 40 IJAB Cc1cc2cc(CN(Cc3cccnc3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1C 878784 NCACMUXXVOGHBD-UHFFFAOYSA-N 428.561 4.939 0 40 IJAB Cc1cc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1C 923184 ZCCBTTNRVWMORR-UHFFFAOYSA-N 446.572 4.579 0 40 IJAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 1432419 RELSIZAFXXQSOW-UHFFFAOYSA-N 429.501 4.999 0 40 IJAB CC(C)COC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2259580 JTXXESPWUXTHJA-UHFFFAOYSA-N 439.313 4.731 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@H](O)c2ccc(Br)cc2)cc1 2281966 NXNQKEVQXWKHLM-HXUWFJFHSA-N 432.339 4.640 0 40 IJAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCCC(C)C)cc2)N2C(=O)CCSC2=N1 2463666 QMSPTSFDDIOBCU-NRFANRHFSA-N 430.570 4.713 0 40 IJAB CCOc1ccccc1Nc1nnc(SCC(=O)N[C@@H](C)CCc2ccccc2)s1 2652862 LZWRUFLNYRDISR-INIZCTEOSA-N 442.610 4.910 0 40 IJAB Cc1cc(C)cc(NC(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)c1 2716395 XXNOSHVCWRIXKP-UHFFFAOYSA-N 432.495 4.659 0 40 IJAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc(-n4cccc4)c3)c3ccccc32)cc1 4123150 WGRYZZIIMDCMCQ-MUUNZHRXSA-N 436.511 4.793 0 40 IJAB CCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)cc1 8589297 PSIYDIQNABZNDM-UHFFFAOYSA-N 449.561 4.786 0 40 IJAB COc1cc(C)c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1C 9147064 MMYPIRBOQMRUMP-UHFFFAOYSA-N 430.533 4.930 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9234366 YMOMJCOHQYCIBS-HSZRJFAPSA-N 440.499 4.949 0 40 IJAB Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2)cc1 9237144 UWIBFTMYKONKAA-FCHUYYIVSA-N 441.560 4.960 0 40 IJAB COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc4ccccc4n32)ccc1O 9289575 MIYPVLIJNWDHKV-QHCPKHFHSA-N 444.466 4.817 0 40 IJAB CC(=O)Cn1c(COc2cc(Cl)ccc2Cl)nc2sc3c(c2c1=O)CCCC3 9508168 WBCPTLSHXKBTHQ-UHFFFAOYSA-N 437.348 4.812 0 40 IJAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9642239 UPCAAGPGMQPXRJ-QFIPXVFZSA-N 429.907 4.920 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 9872162 AUVGAGPUKQXHNZ-UHFFFAOYSA-N 433.537 4.891 0 40 IJAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(OCc2cscn2)cc1 9875026 BLCCAMGVXOLXIM-UHFFFAOYSA-N 431.517 4.586 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2ccc(Cl)cc2C)cs1 10022844 WJWIPAOTZSLTCB-UHFFFAOYSA-N 444.940 4.717 0 40 IJAB CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 10295114 INSKSBMNNRMNFV-UHFFFAOYSA-N 436.961 4.556 0 40 IJAB COc1ccc(CCCN(C)C(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1OC 10738955 OKLPVYMQJIWPIZ-UHFFFAOYSA-N 429.520 4.748 0 40 IJAB NC(=O)CSc1nc(-c2ccccc2)c(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 12442832 YKSPJCDTEGRODA-UHFFFAOYSA-N 427.595 4.542 0 40 IJAB COc1cc(C(=O)Nc2nc3ccc(F)cc3s2)ccc1OCc1c(C)noc1C 12598691 SNKVLRNVPYRLAP-UHFFFAOYSA-N 427.457 4.880 0 40 IJAB CCc1nnc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)s1 12639500 NYCGDJUCPHCBKN-SNVBAGLBSA-N 445.639 4.838 0 40 IJAB COc1ccccc1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccc(C)cc1 12643696 MYNUSBSUIVNEIT-UHFFFAOYSA-N 426.516 4.996 0 40 IJAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1nc(C(C)(C)C)no1 12755624 AUPOKJCETIYTJJ-OAHLLOKOSA-N 444.580 4.926 0 40 IJAB COc1ccc([C@@H]2CCCN2Cc2cc(=O)oc3cc(Br)ccc23)c(OC)c1 12768086 YMISMABOSBKLFO-IBGZPJMESA-N 444.325 4.910 0 40 IJAB COCCCn1c(SCCCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCC3 12820744 BEOVIXZARCGGQZ-UHFFFAOYSA-N 448.635 4.800 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 12852087 NRCPQHDMBDMJDP-LJQANCHMSA-N 436.581 4.896 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cnn(Cc2ccccc2Cl)c1 12884200 PPMAHBAQFMCPKO-UHFFFAOYSA-N 445.350 4.647 0 40 IJAB CCc1ccc(-c2n[nH]c(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)n2)cc1 13115038 GZPUVERRVFFLJU-CQSZACIVSA-N 437.594 4.956 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N4CCc5ccccc54)o3)cc2C1 13116224 UBCKUWSZNMXCEY-UONOGXRCSA-N 425.579 4.993 0 40 IJAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncoc1-c1cccs1 13565403 SMNQTTFGOQEUCN-UHFFFAOYSA-N 444.560 4.978 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 13579873 NTCMXMIZSLFGBO-NHCUHLMSSA-N 434.561 4.744 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C)cc2)c(C)c1 13993736 HUVYLFZBHXZWPU-IBGZPJMESA-N 438.549 4.819 0 40 IJAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(Br)cc1 14256563 DZXRCCYJWUIPJW-UHFFFAOYSA-N 425.529 4.666 0 40 IJAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 14267794 MLIDIPGNAJYZOK-UHFFFAOYSA-N 426.476 4.584 0 40 IJAB CC(C)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 15398004 JRNORYGTRUJIBV-UHFFFAOYSA-N 426.513 4.783 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2ccccc2Br)cc1 15882482 JWEXPGFORHZDGJ-UHFFFAOYSA-N 434.293 4.709 0 40 IJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1 17095820 HRQUOLBLMFXGTF-UHFFFAOYSA-N 428.488 4.937 0 40 IJAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)Cc4ccccc4)cc3)C2=O)cc1 17097032 DCGDIESNJPWHSQ-QFIPXVFZSA-N 430.529 4.600 0 40 IJAB COc1ccc2c(c1)OC1(CCN(C(=O)c3csc4c3CC[C@H](C)C4)CC1)CC2=O 19497179 QRFMJXWQHMJVRL-HNNXBMFYSA-N 425.550 4.522 0 40 IJAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)c4ccccc4)C[C@H]23)cc1 19557652 AHHXTBATUKTAOG-ZONZVBGPSA-N 426.560 4.826 0 40 IJAB COc1cc([C@H]2CC(=O)c3c(C)nc(Nc4ccc(F)cc4)nc3C2)cc(OC)c1OC 20101562 FGXSOSCWYBTVFD-CQSZACIVSA-N 437.471 4.606 0 40 IJAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cccc(Br)c1 20151814 HKHXXLZJOLYLBZ-UHFFFAOYSA-N 445.338 4.637 0 40 IJAB CCOc1c(Br)cc(Cl)cc1NC(=O)C[C@H](NC(C)=O)c1cccs1 22312621 RSZSTZBPZFIKEU-ZDUSSCGKSA-N 445.766 4.769 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccccc2C)cc1 22430131 VRTABKIKJYXLGL-LJQANCHMSA-N 440.540 4.515 0 40 IJAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)N(C)Cc2cnn(C)c2)cc1 24481826 IPOAIFQSVOZLRH-XSFVSMFZSA-N 438.531 4.736 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)c1)[C@H]1CCCO1 25904538 JPEJSBOJYBCZQL-GGAORHGYSA-N 432.545 4.654 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(CNc3ccccc3Br)C2=O)cc1 27496429 VQUOBFXGTNHICE-GZTJUZNOSA-N 433.327 4.954 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 30758179 SIPFJOXZCLKIIT-FQEVSTJZSA-N 436.577 4.761 0 40 IJAB CCCN(CC(=O)Nc1ccccc1SC(F)F)Cc1nnc(-c2cccs2)o1 32738500 XDLLCDXIKFABIO-UHFFFAOYSA-N 438.525 4.964 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1nn(-c2ccccc2)c(C)cc1=O 32777947 PSDYWNWTJGDYCT-UHFFFAOYSA-N 431.414 4.601 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1ccc(CN2CCCCC2)cc1 44874812 FPZZULWMSNRXGP-UHFFFAOYSA-N 427.397 4.599 0 40 IJAB CC(C)CCn1c(SCC(=O)Nc2cc(F)ccc2Cl)nc2ccccc2c1=O 57472550 IVFZWVXJMTVECH-UHFFFAOYSA-N 433.936 4.966 0 40 IJAB Cc1csc([C@](O)(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)C(F)(F)F)n1 58140390 FQWJXSJJIWHVEP-GHTZIAJQSA-N 434.483 4.692 0 40 IJAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc12 71787457 GYZFWFABWGNQPD-GOSISDBHSA-N 431.529 4.899 0 40 IJAB Cc1cccc(CN2CCC3(CC2)C[C@]2(CO3)Nc3cc(Cl)ccc3-n3cccc32)n1 72327238 BRWYRFQOUCHKGW-RUZDIDTESA-N 434.971 4.910 0 40 IJAB Cc1noc(C)c1CC(=O)N1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1 72359803 SJSNSRPEUBLSAV-UHFFFAOYSA-N 444.457 4.716 0 40 IJAB O=C(c1sc2ccccc2c1C[C@H]1CCCCCN1Cc1cccnc1)N1CCOCC1 72380075 KOQOVIAPZNQERA-OAQYLSRUSA-N 449.620 4.756 0 40 IJAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)C[C@H]1OCCc2ccccc21)OCCO3 79356648 SPLVUFNKYLECKN-WZONZLPQSA-N 433.548 4.877 0 40 IJAB CN(c1ccccc1)c1ccccc1NC(=O)N1CCOC[C@@H]1C[C@@H](O)c1ccccc1 89365553 RMADWURTQDKHAY-WIOPSUGQSA-N 431.536 4.811 0 40 IJAB COc1cc(CNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(Br)c1O 95946549 FHLWBTVKIFOZPE-SECBINFHSA-N 449.128 4.554 0 40 IJAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4)nn32)cc1 101000020 MLRJEYFTMJFIKD-SKELBMGJSA-N 449.514 4.995 0 40 IJAB biogenic C[C@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)[C@H]1C[C@H]2CC[C@H]1C2 101157595 OELLNEOIZQVBDK-NXNVCVFFSA-N 428.458 4.970 0 40 IJAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(C)=O 103006104 HERXDMZGRGPLFY-WMQCIHAUSA-N 447.712 4.973 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 220204487 FMGYMWQXVHZOQJ-CYBMUJFWSA-N 446.516 4.611 0 40 IJAB CC[C@H](C(=O)N1CCCc2ccccc21)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220696690 AOBFGRVSUKPULX-GOSISDBHSA-N 441.380 4.517 0 40 IJAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCC2 223204465 AXYWLTMXXNSXPU-INIZCTEOSA-N 440.590 4.553 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CC(c1ccccc1)c1ccccc1 223229497 VVGLQRVMJJALAQ-RUZDIDTESA-N 432.539 4.901 0 40 IJAB C[C@H](NC(=O)c1ccccc1SCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 223853316 WUBQROKAKXOYIO-KRWDZBQOSA-N 425.575 4.873 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C 223875872 UFAKAXHTGCUMPI-MRXNPFEDSA-N 437.367 4.542 0 40 IJAB CC(C)c1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224102938 PFJWBQHNRANZCP-NRFANRHFSA-N 436.596 4.707 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 224198661 ZCJHBHCJBBLJEH-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1c(F)cccc1Cl 224242743 FCTBICFLIDBPGZ-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)c(C)c1 224298789 FQFQEXBKMPPGID-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1 224660873 XUTLIQFLIDVPJH-IBGZPJMESA-N 442.987 4.975 0 40 IJAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2cccc(Cl)c2)CC1 224839556 OEUMSLOKRNHLKJ-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Cl)s1)Nc1ccccc1 225521000 PKBUTRFHABKWKF-PMACEKPBSA-N 442.997 4.798 0 40 IJAB COc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC4CCCCCCC4)on3)C2)c1 257226722 FLVQPSSQVUZABF-HXUWFJFHSA-N 425.573 4.906 0 40 IJAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@@H](Cc4nccn5cccc45)CC3)c2)n1 257292695 QMOXXUARRQMDIN-OAQYLSRUSA-N 427.552 4.622 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1)N1CCCCCC1 408597249 UNFNGPYWZSECAF-UHFFFAOYSA-N 441.475 4.914 0 40 IJAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccc(OC)cc2)cc1 408675830 LASRJCNOCXSMMU-UHFFFAOYSA-N 428.488 4.513 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)cc1 409332913 SUABVOLEQOUKJC-UHFFFAOYSA-N 445.386 4.901 0 40 IJAB Cc1cccc(CN(CCc2c[nH]c3ccccc23)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)c1 585260807 QQLQDDYVKWSJTR-JWQCQUIFSA-N 449.595 4.501 0 40 IJAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2Br)c1 664225 CQDNLHUPRFNMKC-UHFFFAOYSA-N 431.359 4.686 0 40 IJAB Cc1ccc(-n2nnnc2-c2cnc(-c3ccncc3)nc2-c2ccc(Cl)cc2)cc1 721458 XGFMDSQDVYSMJO-UHFFFAOYSA-N 425.883 4.810 0 40 IJAB COc1ccccc1-n1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3 1248155 QENDGFISXRDDAR-UHFFFAOYSA-N 448.569 4.920 0 40 IJAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(Cl)cc1 2890336 KZIPSMSQECEPHU-LJQANCHMSA-N 431.319 4.597 0 40 IJAB O=C(OCn1nnc2ccccc2c1=O)c1oc2ccccc2c1CSC1CCCCC1 3279209 FHNQNFQVYZBLRS-UHFFFAOYSA-N 449.532 4.918 0 40 IJAB C[C@H](Sc1nnc(C(F)(F)F)n1C)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 3421267 XEQUBVKNGMBTPL-VIFPVBQESA-N 437.472 4.652 0 40 IJAB COc1cccc(C2=NC(=O)[C@H](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)c1 3431533 AKLGVRJCXKTGQS-HNNXBMFYSA-N 442.846 4.785 0 40 IJAB Cn1cnnc1S[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 3525446 BDECXQWKDZAQBJ-OAHLLOKOSA-N 426.851 4.959 0 40 IJAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 3564126 YJCNYXJTBAGNTF-UHFFFAOYSA-N 436.577 4.641 0 40 IJAB COc1ccc([C@@H]2SCC(=O)N2c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1 4165406 JBYLQVKRGDJTQH-JRUMVTRASA-N 427.595 4.793 0 40 IJAB aggregator COc1cccc(-c2cc(C(F)(F)F)nc(NCCc3ccc(OC)c(OC)c3)n2)c1 4757755 QXDIOTJNGGHLOM-UHFFFAOYSA-N 433.430 4.843 0 40 IJAB CC[C@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc12 8436959 JJWAUTBVUNQCGL-HNNXBMFYSA-N 432.446 4.828 0 40 IJAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc2Oc2ccccc21 8961144 JWBJBAZTEGWXDL-UHFFFAOYSA-N 426.469 4.707 0 40 IJAB Cc1cccc(OCCNC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1 8993946 NZOLWQLOJKKLGC-UHFFFAOYSA-N 429.545 4.893 0 40 IJAB COc1ccc(Cl)cc1NC(=O)C[C@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 9245839 TUVFJXHVQZHCCM-IBGZPJMESA-N 439.899 4.879 0 40 IJAB COc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 9250376 AUFRVHLKPUTDAG-UHFFFAOYSA-N 436.533 4.633 0 40 IJAB COCCCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccc(Cl)cc1 9283625 LIRWISJNKGEYKF-UHFFFAOYSA-N 432.977 4.565 0 40 IJAB C[C@H]1CCN(C(=O)CSc2nncn2-c2cccc(Cl)c2)c2ccccc2S1 9339316 AWEIOZGCRBNIKY-AWEZNQCLSA-N 430.986 4.930 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3ccc(C)cc3s2)cc1 9354771 RIQAAXDLVUZNDQ-UHFFFAOYSA-N 437.546 4.966 0 40 IJAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 9461669 UCFCUCJWINGXBS-NDEPHWFRSA-N 449.510 4.913 0 40 IJAB CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cc(C)n(Cc2ccco2)c1C 9498640 MDHUXFBUHYBUMX-UHFFFAOYSA-N 434.565 4.923 0 40 IJAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 9971974 VPJMRXFNLMIEHA-UHFFFAOYSA-N 448.894 4.617 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1[nH]c(C)c(C(C)=O)c1C)CC2 10219988 PYVSCHPTLCAVGZ-RUZDIDTESA-N 432.520 4.639 0 40 IJAB CC(C)(C)c1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10369864 CIOFTOFSGWQULB-UHFFFAOYSA-N 429.369 4.696 0 40 IJAB O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 10620495 ZBFQRCBVQMMUFL-UHFFFAOYSA-N 441.936 4.515 0 40 IJAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Cl)c5)oc4C)ccn3n2)cc1 12414766 HGERPKUPBUZLQK-UHFFFAOYSA-N 446.894 4.837 0 40 IJAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2cc(Cl)cc(Cl)c2[nH]1 12577730 OSLAREFRAHOGTR-SNVBAGLBSA-N 435.336 4.726 0 40 IJAB C[C@H](NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1 12605279 SVIUSLJRXZVIJD-HNNXBMFYSA-N 446.931 4.700 0 40 IJAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 12659822 OHPNSNVEQOAVGJ-AOSJACBOSA-N 439.596 4.783 0 40 IJAB biogenic Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4sccc4[C@@H]3C)cc2)ccc1F 12788415 MVDNHDZSHLQQRZ-HNNXBMFYSA-N 444.553 4.756 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)Cc2ccsc2)c1 12790085 VTQFIQMGBFRPPF-UHFFFAOYSA-N 444.578 4.752 0 40 IJAB CCN(Cc1ccc(Br)s1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 12822463 YPPBPYICUQGHPL-RMKNXTFCSA-N 440.359 4.598 0 40 IJAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCc5ccccc5C4)o3)cc2C1 13116229 DWNOOOAIXIIZRM-CQSZACIVSA-N 425.579 4.600 0 40 IJAB CCOCCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 13497177 INUFXDVZTHDKGY-JOCHJYFZSA-N 446.588 4.946 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 13579409 BHIAAOVRSKOBRC-JLPGSUDCSA-N 443.934 4.951 0 40 IJAB Cc1cc(NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)ccc1Br 15883315 BKTQHXVFPIQERY-UHFFFAOYSA-N 448.320 4.768 0 40 IJAB COc1ccc(CN(C)C(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)cc1OC 16060924 QDTGTXRZSKWPPT-UHFFFAOYSA-N 435.549 4.744 0 40 IJAB O=C(CCc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCCc1ccc(F)cc1 16849177 PSXOEOQMXQEDBD-UHFFFAOYSA-N 446.935 4.871 0 40 IJAB COc1ccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4cccc(F)c4)C[C@H]23)cc1 19557721 HRYKJGAWJVVEMG-TWJOJJKGSA-N 436.571 4.841 0 40 IJAB Cc1sc2c([C@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)nc(Nc3ccccc3F)n2c1C 19561706 VSQJXBVGLYFDTG-LPHOPBHVSA-N 442.560 4.780 0 40 IJAB COc1ccccc1CC(=O)N1CCC(c2cc(C(F)(F)F)c3c(C)noc3n2)CC1 19564804 WPFBHZKOYQMFGP-UHFFFAOYSA-N 433.430 4.507 0 40 IJAB COc1ccc(CN2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)cc1OC 19565012 SZSWJSYXGVLFOP-UHFFFAOYSA-N 435.446 4.947 0 40 IJAB COc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CCN(C(=O)[C@H]3CC=CCC3)C2)cc1 19579763 SFAXTMSGJAULHQ-FIPFOOKPSA-N 446.591 4.568 0 40 IJAB CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CCC2CCCC2)C1 19591069 LBXUSHHXHZXUJL-MHZLTWQESA-N 433.596 4.616 0 40 IJAB O=C(Nc1nccs1)c1cc([C@H]2CCN(C(=O)Cc3ccccc3)C2)nc2ccccc12 19754356 CKFUMQHBUDCUMF-SFHVURJKSA-N 442.544 4.502 0 40 IJAB CC(C)NC(=O)c1cc([C@H]2CCN(C(=O)C(C)(C)c3ccccc3F)C2)nc2ccccc12 19761137 UNMGKHPMBKHAGP-SFHVURJKSA-N 447.554 4.806 0 40 IJAB Cc1ccc(C)c(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)c1 21100195 XBYRYZYXUAMXKM-UHFFFAOYSA-N 428.492 4.843 0 40 IJAB O=c1[nH]c(CN(Cc2cccs2)C[C@H]2CCCO2)nc2sc(-c3ccccc3)cc12 22385854 BAIWJDOZHFTHPU-QGZVFWFLSA-N 437.590 4.894 0 40 IJAB Cc1ccc([C@](O)(CCNc2nc(-c3cccnc3)nc3ccccc23)C(F)(F)F)o1 22406372 KZVSTQGPYVJNGR-OAQYLSRUSA-N 428.414 4.845 0 40 IJAB CC(=O)c1ccc(N2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)c(F)c1 23982522 RTYZRAORUSKPKA-UHFFFAOYSA-N 434.540 4.727 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)n2C)cc1 24832234 QNJQYFXYKVFREL-UHFFFAOYSA-N 444.564 4.584 0 40 IJAB Cc1ccc(OCc2nc(C(=O)Nc3ccccc3C(=O)NCC(F)(F)F)cs2)cc1 24833554 IRYDYHBDSFYNPM-UHFFFAOYSA-N 449.454 4.575 0 40 IJAB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 26128088 UDNNWBMOUSLOCH-UHFFFAOYSA-N 446.934 4.735 0 40 IJAB O=C(COc1ccc(Br)cc1)NC[C@@H](c1cccs1)N1CCCCCC1 27662551 SGIPFQURWUDUGW-SFHVURJKSA-N 437.403 4.623 0 40 IJAB CCCn1c(SCc2nc(CNC(=O)c3ccccc3)no2)nc2cc(Cl)ccc21 29390270 LFNRDNJTPKIPAM-UHFFFAOYSA-N 441.944 4.705 0 40 IJAB CC1CCN(Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)CC1 30945178 XOTPZVDANUSEIH-UHFFFAOYSA-N 445.529 4.900 0 40 IJAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(OCc2ccccc2)CC1 32848069 KYEOJPDVLPNLQS-UHFFFAOYSA-N 433.879 4.729 0 40 IJAB CCN(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 33644520 AOVUGNAWRGJDFL-UHFFFAOYSA-N 435.760 4.605 0 40 IJAB COc1ccccc1N1CCN(C(=O)c2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)CC1 59052201 GVCBOWMNHMNUDZ-UHFFFAOYSA-N 426.520 4.509 0 40 IJAB Cc1ccc(NC(=O)c2c(-n3c(C)ccc3C)sc(C)c2C)cc1NS(C)(=O)=O 65513481 YCFXPEMOKCYSHR-UHFFFAOYSA-N 431.583 4.705 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccsc2c1=O 67209371 GVPAUSWBLURXEN-UHFFFAOYSA-N 447.585 4.975 0 40 IJAB Cc1ncsc1C(=O)N1C[C@@H](C(C)C)N(C(=O)c2scnc2C)c2ccccc21 72307941 YNJBHPXZFAXRME-KRWDZBQOSA-N 426.567 4.548 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)c2cccc(F)c2)c(C(F)(F)F)c1)c1ccccc1 78623875 KBFKTFRBJCGHPV-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccc(OC)c2)cc1 79190678 SEMOJFXFPCQXJH-SFHVURJKSA-N 444.439 4.624 0 40 IJAB biogenic CC[C@@H](Oc1ccccc1Cl)C(=O)N(C)CC1CCN(C(=O)Nc2ccccc2)CC1 95451302 OAOLAJRBERAUQO-OAQYLSRUSA-N 443.975 4.900 0 40 IJAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(F)cc1 140348791 PQEKXTHKBMUQPD-OEAKJJBVSA-N 446.503 4.574 0 40 IJAB COc1ccc(CCNC(=O)C[C@H](C)CC(=O)Nc2ccc(C(C)C)cc2)cc1OC 199427897 TYVKKOIXOXBLFU-SFHVURJKSA-N 426.557 4.541 0 40 IJAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 220681012 BRKWEZCGTOOPIK-GOTSBHOMSA-N 446.613 4.514 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)cc1 222845823 HPJWVNFVWQXWKP-UHFFFAOYSA-N 444.556 4.903 0 40 IJAB C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222920602 PXGMVEOXGSNAGW-NRFANRHFSA-N 432.539 4.535 0 40 IJAB COc1ccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 223088549 FFTKAHHUFZSMRN-KRWDZBQOSA-N 430.976 4.613 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223153070 WQVXBNCMSNHHBC-IBGZPJMESA-N 439.408 4.780 0 40 IJAB Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@H](C)C(=O)NC2CCCC2)c1 223805802 HVJNOSOBLOOCIO-JOCHJYFZSA-N 436.596 4.775 0 40 IJAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1COc1ccc(OC)cc1 224600902 QKHRSGMCRUJOCY-UHFFFAOYSA-N 435.476 4.712 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 224979033 DIKUKZAFARLTCF-KRWDZBQOSA-N 449.016 4.525 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)cc2)n1 225295087 BSBHLLGVNQDGNA-UHFFFAOYSA-N 443.551 4.826 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225649466 SBIQJVVNKGUJAR-INIZCTEOSA-N 437.367 4.623 0 40 IJAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1cc(Cl)cc(Cl)c1 225728349 XRSNJQLEOUBBCP-UHFFFAOYSA-N 426.097 4.710 0 40 IJAB S=C(Nc1nc(N2CCCCC2)cc(N2Cc3ccccc3C2)n1)NC1CCCCC1 226007976 ZLXAEEHUBONXOM-UHFFFAOYSA-N 436.629 4.606 0 40 IJAB NC(=O)c1cn(C(=O)c2ccc(-c3ccc(F)cc3Br)o2)c2ccccc12 226769414 DCBJABWZIZBSEZ-UHFFFAOYSA-N 427.229 4.590 0 40 IJAB C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257221868 DQWPFDOHOXJLFM-HHHXNRCGSA-N 447.506 4.532 0 40 IJAB O=C(N1CCOC[C@H](Cc2ccc3cnccc3c2)C1)C1(c2ccc(F)cc2)CCCC1 257279073 OEXSCXMSOWQEPB-OAQYLSRUSA-N 432.539 4.903 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@@H]2C1 408673204 QEJLOJFHMVZIAH-IIAWOOMASA-N 430.426 4.883 0 40 IJAB COc1ccc(OC)c(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1 409168938 NZAZZVOTAMUGCE-LICLKQGHSA-N 434.311 4.703 0 40 IJAB O=C(CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccccc1Br 409338093 CXWVWGPXTWBPDG-YIERNNEGSA-N 443.322 4.680 0 40 IJAB COc1ccccc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1cccs1 1365855 OZZFAFJFVVNNJF-GOSISDBHSA-N 440.487 4.842 0 40 IJAB CC(C)(C)c1ccc(-c2nnc(SCCNCCO)n2-c2ccc(Cl)cc2)cc1 3359383 MGJJRMZXIJDGBI-UHFFFAOYSA-N 431.005 4.559 0 40 IJAB Cc1ccc(N2C(=O)N(CC(=O)c3cc(C)n(Cc4cccs4)c3C)C(=O)[C@H]2C)cc1 3362642 YHCOWVLDNXFNIB-GOSISDBHSA-N 435.549 4.563 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2ccccc2F)sc2c1CC[C@@H](C)C2 3393707 KBGJNWWIRMBKQY-CABCVRRESA-N 432.561 4.648 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1cc(C)cc(C)c1 6960777 KIJUIAAWXTUYQX-UHFFFAOYSA-N 426.582 4.881 0 40 IJAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1C 8961241 LWJKMQHWTQZTKA-UHFFFAOYSA-N 438.505 4.943 0 40 IJAB CS(=O)(=O)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 8972222 MCPOKWCXDDUCQG-XMMPIXPASA-N 442.544 4.650 0 40 IJAB CN(C)c1ccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccccc4)s3)c2)cc1 9062180 YCFJLVLCHORGAO-UHFFFAOYSA-N 443.532 4.776 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c1 9172747 UVLSGXPMPUBLIQ-UHFFFAOYSA-N 430.570 4.512 0 40 IJAB Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2OCC(=O)N2CCCC2)cc1 9208549 XZGROXNKTUOUDE-SANMLTNESA-N 441.531 4.767 0 40 IJAB Cc1noc(C)c1COc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc1 9339135 JXGHJLXYGJPWOM-YKSBVNFPSA-N 433.508 4.616 0 40 IJAB CCOCCCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1-c1ccncc1 9463835 VIZOELKFDGVFGB-UHFFFAOYSA-N 436.581 4.621 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)o1 9575990 HXLNVCSTLMECKU-CQSZACIVSA-N 440.550 4.746 0 40 IJAB CCOCCCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1ccncc1 9639324 OTDVECXSHXOOQS-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)C1c2ccccc2Oc2ccccc21 9955916 LQSGALOOVVWWPN-UHFFFAOYSA-N 444.512 4.616 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(OCC)cc3)=NN12 10213845 IMVXKIBQRYSSAW-JOCHJYFZSA-N 435.524 4.577 0 40 IJAB COc1ccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c(OC)c1OC 10235666 VLXMSGFAIOMPHL-UHFFFAOYSA-N 446.956 4.995 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2noc(-c3ccccc3)c2c1 11690026 POPZUVHAXSYFIT-UHFFFAOYSA-N 432.432 4.551 0 40 IJAB O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1cccc(Cl)c1 12376076 RPVBSJDYBSJVQC-OAQYLSRUSA-N 449.860 4.560 0 40 IJAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 12567841 ORVFSAGTVMLGGL-ARFHVFGLSA-N 427.595 4.662 0 40 IJAB CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1 12703881 CDBYMPFWWKSMEA-UHFFFAOYSA-N 434.584 4.911 0 40 IJAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N(C)Cc1ccc(Cl)cc1Cl 12876551 ZPPKGIALCLTPHN-UHFFFAOYSA-N 436.314 4.511 0 40 IJAB COc1ccc(Cl)cc1CN(C)C(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 12912432 QVEDFRSJEISVBF-UHFFFAOYSA-N 432.929 4.762 0 40 IJAB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 13017622 HZQXPWPHBJYMSA-HSZRJFAPSA-N 435.907 4.945 0 40 IJAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500738 ONZDDKKCNKJZPD-JOCHJYFZSA-N 448.571 4.715 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1 13564821 AKIVXSQOJUBDAG-UHFFFAOYSA-N 439.562 4.755 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2Cn2nc(-c3ccccc3F)n(C)c2=S)c1 14187686 GMTIBAMFXXIFGW-LJQANCHMSA-N 428.533 4.569 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCSc1ccc(Br)cc1 14228161 ANJWEVHQYJKHBN-UHFFFAOYSA-N 444.398 4.703 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N3C[C@H](C)C[C@@H](C)C3)c3ccccc3n2)cc1 14360784 FKVBGDZDRAKKPP-QZTJIDSGSA-N 432.520 4.572 0 40 IJAB C[C@H]1Sc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cc2NC1=O 15640581 BOOWARFYUHIFBC-LLVKDONJSA-N 432.427 4.576 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3OC(F)F)cc2)cc1 15993669 JRJKHNMMQYBGIC-UHFFFAOYSA-N 446.475 4.674 0 40 IJAB Cc1cc(C)c(NC(=O)C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c(C)c1 16993982 WRDFUROWLPGPCU-UHFFFAOYSA-N 427.957 4.686 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccc(OC)c2)C1 19528737 GBSXVOAPAHDIBB-NDEPHWFRSA-N 443.591 4.718 0 40 IJAB Cc1ccc(CC(=O)N2CC[C@H](c3ccc4c(NCc5ccccc5)n[nH]c4n3)C2)cc1C 19705091 WLAVKYMAPILVQD-QFIPXVFZSA-N 439.563 4.745 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)ncc1C(=O)Nc1ccccc1 19765305 IMMDUIPOGZVVBK-HXUWFJFHSA-N 446.526 4.515 0 40 IJAB Cc1nc(-c2cccnc2)sc1C(=O)Nc1n[nH]c2nc(C(F)(F)F)cc(C3CC3)c12 20607110 SHBMSEHFAABCRH-UHFFFAOYSA-N 444.442 4.933 0 40 IJAB COc1ccc(N(Cc2cccs2)S(=O)(=O)c2ccc(Br)s2)cc1 26543106 UXJBHZRYLMXOEC-UHFFFAOYSA-N 444.397 4.976 0 40 IJAB CC(=O)c1nnc2n1N(C(C)=O)C(c1ccc(Cl)cc1)=C(c1ccc(Cl)cc1)S2 27643023 BQYRNPFESLDVHM-UHFFFAOYSA-N 445.331 4.904 0 40 IJAB CN1CCN([C@H](CNC(=O)C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)CC1 27664223 RBTANTUVAQWQST-RUZDIDTESA-N 448.010 4.577 0 40 IJAB CC[C@]1(C)Cc2nc3sc4c(=O)n(Cc5ccccc5Cl)cnc4c3cc2CO1 32092606 DLROAHXRVXHGRX-JOCHJYFZSA-N 425.941 4.949 0 40 IJAB O=C(COc1cccc(Cl)c1)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 32931789 JCIPBDLLZJVYPC-UHFFFAOYSA-N 441.270 4.812 0 40 IJAB Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc1 35533837 XPQAKQZNMFGHBW-UHFFFAOYSA-N 447.589 4.688 0 40 IJAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(C(N)=O)cc1 36214014 HGNFQLLCMVHBRO-INIZCTEOSA-N 442.544 4.962 0 40 IJAB COc1ccc2nc(NC(=O)[C@@H]3c4ccccc4C(=O)N(C)[C@H]3c3ccccc3)sc2c1 36359564 ZLWFOYVCERBZHP-YADHBBJMSA-N 443.528 4.854 0 40 IJAB COc1ccc(S[C@@H](C)C(=O)NCCSCc2ccccc2Cl)cc1OC 38755091 FTUNYISSDBVRKS-AWEZNQCLSA-N 426.003 4.887 0 40 IJAB CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2nc(C(C)(C)C)cs2)cc1 40043144 GKVYFVBHWRPPTP-UHFFFAOYSA-N 431.587 4.789 0 40 IJAB Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccc(F)cc2)s1 44086979 IFSZIPHYTAUTPX-UHFFFAOYSA-N 425.514 4.569 0 40 IJAB O=S(=O)(NCc1ccnc(Oc2ccc(F)cc2)c1)c1ccccc1C(F)(F)F 60336732 FZJBCKXCWSMAFR-UHFFFAOYSA-N 426.391 4.510 0 40 IJAB CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccccc5)cc4c3=O)c(C)o2)cc1 64977468 RQSNRCWCCUPUEI-UHFFFAOYSA-N 426.476 4.573 0 40 IJAB O=C(Cc1ccncc1)N1CCC[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72358849 BDVUBIBYUDLGIX-GOSISDBHSA-N 426.442 4.506 0 40 IJAB C/C(=C\c1ccccc1)CN1CCC([C@@H](NC(=O)c2ccccn2)c2nccs2)CC1 72394625 SETXVIKDQXGZNA-BIHRDVDLSA-N 432.593 4.825 0 40 IJAB Cc1nnc(-c2cccc(NC(=O)[C@H](c3ccc(Br)cc3)N3CCCC3)c2)o1 79097172 DOULPYSZJBPDIO-IBGZPJMESA-N 441.329 4.583 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n2-c2ccccc2)cc1 89927517 SGEIJBRQASHRBR-HDICACEKSA-N 436.581 4.825 0 40 IJAB COc1cccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)c1OC 96222894 XFDBJXJREGDSKC-SFHVURJKSA-N 444.439 4.624 0 40 IJAB biogenic Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3sc(-n4cccc4)nc3C)C2)n1 220787511 XYPYXOGONRTOEU-SFHVURJKSA-N 447.564 4.696 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1C(C)C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222505931 VRZDFQRXSDPFOD-LJQANCHMSA-N 426.941 4.786 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C 222542195 PSYUNZAXBYPZDE-JOCHJYFZSA-N 445.003 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 223149345 VMKWYFSHPQGBQW-ROUUACIJSA-N 445.401 4.714 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)cc2)cc1 223181335 TYKSUFTVVIYOGU-SFHVURJKSA-N 434.561 4.776 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1 223311239 ZABIUZLGHSHHLY-GOSISDBHSA-N 427.759 4.743 0 40 IJAB Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223871136 MYLQFIXGVILWFR-FCHUYYIVSA-N 447.951 4.803 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1 223965124 WGLQHYRTSBEICT-RPWUZVMVSA-N 445.592 4.970 0 40 IJAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)[nH]1 224112677 ZQXBYZWPYNASSU-VXKWHMMOSA-N 433.581 4.798 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1C 224229865 GFEUBOHSBVGRNX-LJQANCHMSA-N 430.976 4.525 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c(Br)c1 225156623 DQZDFBPDKFNGIF-UHFFFAOYSA-N 449.370 4.986 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 225497226 ZJRUNJOCRHFYQD-VWLOTQADSA-N 446.616 4.614 0 40 IJAB Cc1cc(C)cc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)c1 225838113 HHYMDDWCQUIFSG-UHFFFAOYSA-N 447.276 4.529 0 40 IJAB COc1ccc(-c2ccc(C(=O)O)o2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 226355794 DPXPMTXVWGSSMY-UHFFFAOYSA-N 438.505 4.904 0 40 IJAB COc1ccc(-c2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)c3ccccc3n2)cc1 257205958 BBGGPRRTYPYULN-UHFFFAOYSA-N 444.462 4.777 0 40 IJAB Cc1cc(C(=O)N2CCC(Cc3cccc(-c4cccnc4)c3)(C(=O)N(C)C)CC2)cs1 257226784 FMDNCUFLJZEUGX-UHFFFAOYSA-N 447.604 4.672 0 40 IJAB CCn1ncc([C@@H](Nc2ccc(Oc3ccc(F)cc3)cc2)[C@@H]2COCC[C@@H]2O)c1C 257299396 RPXFHTPAAHFWQC-TZRRMPRUSA-N 425.504 4.693 0 40 IJAB O=C(c1cccnc1-c1cncs1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257327684 XCGNUUBQOZLBGA-QGZVFWFLSA-N 448.523 4.943 0 40 IJAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)N[C@H](C)CCc2ccccc2)c1 260561476 GFTUXZIAGKXELL-HXUWFJFHSA-N 436.577 4.571 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408672913 PDMXHXUQBPRLKO-VHSSKADRSA-N 426.900 4.527 0 40 IJAB Cc1ccc(NC(=O)C(=O)NCC(c2ccccc2)c2ccccc2)c(Br)c1 408709555 TZEUXTAHXQXXRW-UHFFFAOYSA-N 437.337 4.644 0 40 IJAB CCN1C(=O)S[C@@H](Cc2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409162683 YKHKLIUECZVUKB-KRWDZBQOSA-N 438.318 4.794 0 40 IJAB Cc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)c1C 409212315 PVFDUVYJANYQPM-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 409239646 ZXRQUARRGGUPBM-UDWIEESQSA-N 436.895 4.993 0 40 IJAB C[C@@H](Nc1cc(-n2ccnc2)ncn1)c1nc(-c2ccc(Br)cc2)cs1 675639601 ZUPZBCKSZROUBK-GFCCVEGCSA-N 427.331 4.721 0 40 IJAB O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 866905 OVRUEQHQLPCGLR-HIFRSBDPSA-N 438.837 4.762 0 40 IJAB Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2113374 MYCHBJAOQUEOPB-UHFFFAOYSA-N 441.524 4.839 0 40 IJAB biogenic Cc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(F)cc4)n12)CC(C)(C)OC3 2247137 SAJXLCNZAYCFJK-UHFFFAOYSA-N 442.541 4.613 0 40 IJAB Cc1sc2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3ccco3)c(=O)c2c1C 2409266 JJPFLUNTMXZPCK-UHFFFAOYSA-N 443.525 4.586 0 40 IJAB Cc1ccc(Cl)c(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(Cl)cc3)C2=O)c1Cl 3261418 HFXNAIZVEZQXIR-NSHDSACASA-N 440.714 4.751 0 40 IJAB O=S(=O)(c1ccc(NCc2nc(-c3cccc(Cl)c3)no2)cc1)N1CCCCCC1 8709259 JCAJIOMXNPQYEN-UHFFFAOYSA-N 446.960 4.567 0 40 IJAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(-c3ccc(F)cc3)n2N)c2ccccc2)c1 8757156 UKZFIKQFYWIFIL-NRFANRHFSA-N 447.539 4.887 0 40 IJAB COc1cccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1 8845069 XMNZCGUYKXMOKD-FQEVSTJZSA-N 441.531 4.953 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@H](C)c3ccccc3Cl)n2)cc1OC 8937156 UNJWUJQDYMCFOJ-CYBMUJFWSA-N 431.945 4.770 0 40 IJAB CCCCC(=O)N[C@](Nc1nc2ccc(C(C)C)cc2s1)(C(=O)OCC)C(F)(F)F 9090014 WZSMTVPDEFDDAI-IBGZPJMESA-N 445.507 4.960 0 40 IJAB CCOc1ccc(-c2nc(CSc3nnc(-c4cccnc4)n3C)cs2)cc1OC 9126215 KPDQMLJBPUYWPO-UHFFFAOYSA-N 439.566 4.700 0 40 IJAB COc1ccc(C(C)=O)cc1CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C 9223086 QEGNWHHFLBYWQS-UHFFFAOYSA-N 441.915 4.581 0 40 IJAB CC[C@@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 9382871 DOWJCVAHEGUJIT-CQSZACIVSA-N 426.567 4.591 0 40 IJAB Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1S(=O)(=O)Nc1ccc(F)cc1 9412555 VFMPQUIJOYXPIC-UHFFFAOYSA-N 437.496 4.679 0 40 IJAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 9440157 QJTMTALQZPDZJB-IBGZPJMESA-N 444.531 4.779 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3c(F)cccc3F)cccc2c1=O 9486915 YIJKZLTUUTZPIU-UHFFFAOYSA-N 449.409 4.842 0 40 IJAB Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9491022 HELFPECLCDJQHX-UHFFFAOYSA-N 441.443 4.883 0 40 IJAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCCCC2)c1 9593191 SMAVUXDOPGUQEA-UHFFFAOYSA-N 434.989 4.613 0 40 IJAB O=C(COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)N1CCc2ccccc21 9608489 ABYTXZRLGDWYCA-UHFFFAOYSA-N 431.419 4.693 0 40 IJAB COc1ccc2nc(Sc3ccccc3)c(/C=C3/SC(=N)N(C(C)=O)C3=O)cc2c1 9933800 OEPPSFMHWOJSSH-PTOVGEMASA-N 435.530 4.792 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(OC(C)C)cc1)N(CCCN(C)C)C3=O 10233156 TVUIKBNIUMJPLY-XMMPIXPASA-N 448.563 4.694 0 40 IJAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C 10971853 RBMTUGSJWYFYTG-UHFFFAOYSA-N 439.899 4.937 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(Cl)c1 11118980 GEXBKBXKLOEEDQ-UHFFFAOYSA-N 426.925 4.717 0 40 IJAB CC[C@@H](Oc1ccccc1C)C(=O)N[C@@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241751 XSOKJDMCCYXYKW-FGZHOGPDSA-N 430.552 4.834 0 40 IJAB COc1cccc(-c2csc(-n3nc(C)cc3NC(=O)COc3ccc(C)cc3)n2)c1 12442116 FWRSTSJMDUGEAB-UHFFFAOYSA-N 434.521 4.639 0 40 IJAB C[C@H](NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1ccc(-n2ccnc2)cc1 12589780 JHKJFGSTHGZPJD-AVRWGWEMSA-N 437.499 4.818 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N(C)Cc3ccco3)nnc2-c2ccccc2)cc1 12593127 FMGWWNKJJSBCII-UHFFFAOYSA-N 448.548 4.677 0 40 IJAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 13017120 KLOLPKRECTUHKF-QFIPXVFZSA-N 444.878 4.627 0 40 IJAB Cc1ccc(C(=O)O)c(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1Br 13943538 VDEPCYPSVXSPBD-UHFFFAOYSA-N 443.253 4.553 0 40 IJAB Cc1cc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(C)n1CCC(C)C 14358189 CGJFBQPPTFSCTD-UHFFFAOYSA-N 449.473 4.946 0 40 IJAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 14373288 WXQAXXUKORBYAJ-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 15438957 GEJLHASFNFZQGZ-UHFFFAOYSA-N 436.489 4.885 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3cccc4ccccc34)cs2)c1 15881043 KNQUSHDUBWNQNG-UHFFFAOYSA-N 447.516 4.747 0 40 IJAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)cc1 16362612 KWMCILHEAYNNGA-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1I 16450351 GQNGKZPPJPZUGK-UHFFFAOYSA-N 435.048 4.560 0 40 IJAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 16682519 GKDSFVFNVIXHNG-INIZCTEOSA-N 444.862 4.975 0 40 IJAB CN(C)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 16768354 YKYDDXQTEBQSEF-UHFFFAOYSA-N 436.357 4.824 0 40 IJAB Cc1cccc(C)c1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(F)cc3)no2)c1=O 16840369 PEUPGTNDGCRIAW-UHFFFAOYSA-N 446.482 4.577 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)cc1 16843177 YQMGDGQFUCAGID-UHFFFAOYSA-N 445.548 4.583 0 40 IJAB Cc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1C 17052658 DMAPTNILGQQJRM-UHFFFAOYSA-N 438.524 4.836 0 40 IJAB Cc1nc(S[C@@H](C)C(=O)Nc2cccc(Br)c2)n(C[C@@H]2CCCO2)c1C 18596332 YTEZWCOAUREMEM-YOEHRIQHSA-N 438.391 4.561 0 40 IJAB COc1ccc([C@@H]2[C@@H](NC(=O)CCn3ccnc3C(C)C)[C@H]3CCCC[C@H]32)cc1OC 19454487 AUVGUNWYPCEHAH-GABIRTJKSA-N 425.573 4.502 0 40 IJAB COc1cccc(-c2cccc(CN3C[C@@H](c4cccnc4)[C@@]4(CCCCC(=O)N4)C3)c2)c1 19566729 GAFRNSWOQGTFFL-XTEPFMGCSA-N 441.575 4.786 0 40 IJAB CCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nnn1-c1ccc(OC(F)F)cc1 19911095 RCHLTFFPAYIHIE-UHFFFAOYSA-N 426.345 4.702 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c2)cc1 20044448 XOKHJFMBTFSDAQ-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C)CC2)cc1 22573885 IZHJVNNNMIORDF-UHFFFAOYSA-N 430.957 4.966 0 40 IJAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(Cc2ccc(Cl)s2)CC1 23640335 OIBVIILGIAZWGG-UHFFFAOYSA-N 448.979 4.970 0 40 IJAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc(OCc2cn4ccccc4n2)c1)CC3 25546199 UXMGJOAMJUEFGF-UHFFFAOYSA-N 436.515 4.902 0 40 IJAB O=C(NCc1ccccn1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 31820100 CKFRDTMLPQUEOA-VWLOTQADSA-N 439.559 4.841 0 40 IJAB Clc1ccccc1-c1nc(CSc2nnc([C@H]3COc4ccccc4O3)o2)no1 32754554 DBYZUTIRLHTQPG-OAHLLOKOSA-N 428.857 4.578 0 40 IJAB C/C(=C/C(=O)Nc1ccc(SCCC(=O)Nc2cccc(Cl)c2C)cc1)C(=O)O 35958353 XANXYGOVVQSVOZ-SEYXRHQNSA-N 432.929 4.739 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cc(C)ccc2C)cc1 44792714 ZJHIUGNHCXKJCQ-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB C=Cc1ccc(CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1 67260100 AGTFCFAGBOZEJD-UHFFFAOYSA-N 429.954 4.871 0 40 IJAB CC(C)c1ccc(-c2cc3c4nn(Cc5ccc(F)cc5Cl)c(=O)n4ccn3n2)cc1 67260593 DQAOZPIUPRNDQA-UHFFFAOYSA-N 435.890 4.775 0 40 IJAB Cc1cc([C@H]2CCCN2C(=O)c2ccc(-n3nc(C)c(Br)c3C)cc2)no1 69351701 QJOWKDWQECRKHZ-GOSISDBHSA-N 429.318 4.525 0 40 IJAB O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1 72330480 DFWWUGIMIGGTDE-RLWLMLJZSA-N 435.518 4.672 0 40 IJAB C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 95434542 YIJZRQQWWPXCNZ-ZIAGYGMSSA-N 435.977 4.839 0 40 IJAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)c1 101094462 WHHSGVRPKRHIJC-UHFFFAOYSA-N 426.538 4.874 0 40 IJAB C[C@]12CC3CC(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)(C1)C[C@](C)(C3)C2 102572910 TZCMPJAJEZTQEO-URFNRUGISA-N 445.610 4.879 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 223090147 OQNBLEPIZKSHAI-NRFANRHFSA-N 426.626 4.870 0 40 IJAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315209 URADDZZECQEFTO-XMMPIXPASA-N 436.939 4.625 0 40 IJAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1 223977760 DKCIKXBNHADARF-CQSZACIVSA-N 432.904 4.771 0 40 IJAB Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc1 224693397 RPEREKYTKDODLE-SFHVURJKSA-N 445.401 4.632 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 225193370 FSTPGPLZWSOECD-RBUKOAKNSA-N 430.976 4.831 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(OC)cc1 225374380 MOHDZEQLKRXZRY-VWLOTQADSA-N 436.596 4.537 0 40 IJAB CCCc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n(C)n1 257295927 RALVTVCGEBTJJT-QGZVFWFLSA-N 426.948 4.625 0 40 IJAB CCc1cccc2c(CN3CCO[C@H](c4c(C(=O)NC)sc5ccccc45)C3)cn(C)c12 257306489 SULWZDOJZPUQQO-NRFANRHFSA-N 447.604 4.889 0 40 IJAB O=C(c1ccnc(-c2cncnc2)c1)N1CCC[C@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 257340537 ZGPVZASYNXSFJS-SFHVURJKSA-N 444.926 4.602 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3cc(C)ccc3C)c2)c1 260561433 DKOIQELBJZOZOJ-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CC(C)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1 260888306 AIKREKGGAQXDMO-UGKGYDQZSA-N 449.016 4.644 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccc(F)cc1 409234075 YQUNBGGSJHBVCT-KGENOOAVSA-N 445.512 4.876 0 40 IJAB COc1cc(-c2nc(O)c3ccccc3n2)cc(Br)c1OCc1ccncc1 409256297 NGVFTLSYEAWBLX-UHFFFAOYSA-N 438.281 4.748 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(O)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524731989 SATGNERLOOPTKU-HSZRJFAPSA-N 429.520 4.593 0 40 IJAB biogenic CCN1CCCCN(C(=O)c2c(F)cccc2F)[C@@H](C(C)C)COc2ccccc2C1=O 643567448 ZEKKKAVIAQZSOG-OAQYLSRUSA-N 444.522 4.767 0 40 IJAB CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647449 FABGEGAGWQSJKM-LKTVYLICSA-N 445.283 4.834 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccncc2)cc1 796380 QLGKSRAXICXOCW-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 885035 YHJDBDODWMZOEY-NRFANRHFSA-N 435.593 4.831 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)c1 916247 PRIBHOUVJVDIEY-UHFFFAOYSA-N 444.560 4.945 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(N)ccc3C)n2-c2ccccc2)cc1 930540 SWCOESMVSJOZAC-UHFFFAOYSA-N 445.548 4.564 0 40 IJAB COc1ccc(Oc2coc3cc(OC(=O)c4c(OC)cccc4OC)ccc3c2=O)cc1 940498 WXAMOFZBLNSHOI-UHFFFAOYSA-N 448.427 4.830 0 40 IJAB biogenic Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1380189 DSWJULDRFZKLCU-XMMPIXPASA-N 446.503 4.764 0 40 IJAB Cc1ccc(-n2c(N)c(C(=O)NCCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2281563 SVUZHVWCFVDQRR-UHFFFAOYSA-N 439.494 4.576 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1Cc1ccco1 2410457 QGFFEGHKRRHRJZ-IBGZPJMESA-N 436.261 4.894 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccncc2)cc1 2452574 SBEWSMOXYFYISJ-UHFFFAOYSA-N 445.548 4.767 0 40 IJAB Cc1cc(OCc2n[nH]c(SCC(=O)N(c3ccccc3)C(C)C)n2)ccc1Cl 2657370 TUJLBFWQYWJONR-UHFFFAOYSA-N 430.961 4.879 0 40 IJAB COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 3285581 XSPAHLKWIASTCE-NTEUORMPSA-N 442.924 4.801 0 40 IJAB CCCCCCn1nc(C(=O)OCC(=O)Nc2c(C)cccc2CC)c2ccccc2c1=O 3302688 ZNMTZROZFONVPF-UHFFFAOYSA-N 449.551 4.643 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 3372567 ZQJFMVVCBZGYMH-UHFFFAOYSA-N 433.533 4.892 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 3598382 YKLSRVVWDPSFJC-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB Cc1[nH]c2ccc(-c3nnc(SCCO)n3-c3ccc(Br)cc3)cc2c1C 4124957 UZZSVSYVRIYIGL-UHFFFAOYSA-N 443.370 4.879 0 40 IJAB CCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nnc1-c1cccs1 8824047 MGOWAKFFXLALRN-UHFFFAOYSA-N 427.555 4.705 0 40 IJAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)/C=C/c1ccco1 8831220 WZMYOICRAWDGPF-ZHACJKMWSA-N 445.548 4.972 0 40 IJAB Cc1ccc(CSc2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)cc1 8936096 YTSPCMBHMZFVOT-UHFFFAOYSA-N 441.597 4.774 0 40 IJAB CCOCCCn1c(S[C@@H](C)C(=O)c2ccccc2)nc2sc(C)c(C)c2c1=O 9013651 PEKBXOMWSGXSMZ-INIZCTEOSA-N 430.595 4.865 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H]1CCc2sc(NC(=O)c3ccc(F)cc3)nc21 9131666 JHQHKTMBDURMRR-HNNXBMFYSA-N 425.485 4.520 0 40 IJAB O=C(Nc1ccccc1Cc1ccccc1)[C@@H]1CN(C(=O)c2ccc(F)cc2)CCS1 9165005 KFIBNAPAHATYEA-QHCPKHFHSA-N 434.536 4.613 0 40 IJAB COc1ccc(OC)c(C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)c1 9255267 XQNMERMAXCVAEA-RMKNXTFCSA-N 431.488 4.835 0 40 IJAB C[C@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C)N1C(=O)c2ccccc2C1=O 9311194 WVYOPITZNFHVDY-PNCHPQGNSA-N 439.515 4.650 0 40 IJAB COCCn1c(S[C@H](C)C(=O)c2cc(C)ccc2C)nc2cc(Cl)ccc2c1=O 9354369 CNAGLCVJPZIWRG-OAHLLOKOSA-N 430.957 4.677 0 40 IJAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1C)c1ccccc1 9466941 BPFJOYCGRZBHLD-KRWDZBQOSA-N 444.560 4.795 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1c(S)n(-c2ccc(F)cc2)c2cccc[n+]12 9539934 PGJDLCMLBJNOJT-UHFFFAOYSA-O 432.422 4.915 0 40 IJAB Cc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)n1 9553931 FFZVCNDQSMDLBL-VWLOTQADSA-N 433.577 4.692 0 40 IJAB O=C(Nc1ccccc1N1CCCC1=O)c1cn(Cc2ccccc2)nc1-c1ccccc1 9713071 JXFQNHOLEMHVNU-UHFFFAOYSA-N 436.515 4.978 0 40 IJAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1cccc(F)c1 9728024 VASJYAVMOCDTHI-UHFFFAOYSA-N 448.479 4.533 0 40 IJAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)cc1 9763298 RJLGQPIAOISCCZ-SFHVURJKSA-N 438.549 4.546 0 40 IJAB COc1ccc(-c2cc(-c3nc(-c4ccc(Br)cc4)no3)n[nH]2)c(OC)c1 10273314 ICTVFOZSRZESMI-UHFFFAOYSA-N 427.258 4.573 0 40 IJAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1=O 10461844 NBZMALNDCZAVET-HNNXBMFYSA-N 448.350 4.833 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1 11165715 XXQHERWZHXDJMQ-MRXNPFEDSA-N 430.430 4.606 0 40 IJAB O=c1c2c(-c3ccc(Br)cc3)csc2ncn1Cc1ccc2c(c1)OCO2 12568500 NTHUOBXPJWUUHL-UHFFFAOYSA-N 441.306 4.665 0 40 IJAB Cc1ccc(C(=O)N2CC[C@@H](C)Sc3ccccc32)cc1S(=O)(=O)N1CCCCC1 12761026 HVRKNGANUPVPSD-GOSISDBHSA-N 444.622 4.701 0 40 IJAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NC[C@@H](C)c1ccccc1 12768402 YZJQCSBHEOAROB-KGLIPLIRSA-N 446.370 4.900 0 40 IJAB COc1cccc(-c2nc(CSc3nnnn3-c3cccc(C)c3C)cs2)c1OC 12809582 LUQCQNKITRRMMD-UHFFFAOYSA-N 439.566 4.712 0 40 IJAB COc1ccc(OC)c2c1CN(c1ncnc3cc(-c4ccc(F)cc4)sc13)C[C@@H]2O 12813677 VVQUGUCEJGHYLX-KRWDZBQOSA-N 437.496 4.568 0 40 IJAB C[C@H]1CCCN(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)C1 12987887 GXEOWHZEJFBVKS-LSDHHAIUSA-N 434.993 4.585 0 40 IJAB Cc1nc(SCC(=O)N(C)Cc2nc3ccccc3s2)c2c(C)c(C)sc2n1 13113187 CHUUMPLADIMRNX-UHFFFAOYSA-N 428.608 4.977 0 40 IJAB O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 13145279 NUSIRDFYXMRAGL-UHFFFAOYSA-N 448.891 4.536 0 40 IJAB Cc1nc(-c2ccccn2)sc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 13165060 GUPQSAORZYRTIT-UHFFFAOYSA-N 430.537 4.751 0 40 IJAB COc1ccc([C@@H]2CC(=O)c3cnc4c(-c5ccc(F)cc5)c(C)nn4c3C2)c(OC)c1 14163805 CXDVNCIVTMPOAT-INIZCTEOSA-N 431.467 4.774 0 40 IJAB Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(SCc3cccc(Cl)c3)nn12 14164115 XCFYQHWEOGYHRR-UHFFFAOYSA-N 427.892 4.770 0 40 IJAB COc1ccc(Nc2nnc(S[C@@H](C)C(=O)NCc3ccccc3Cl)s2)cc1 16770247 CGKIKGYZUGXBMD-LBPRGKRZSA-N 434.974 4.741 0 40 IJAB Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)c(Cl)c1)N(CCCO)C3=O 16806464 PTIUKBIHHADMRC-GOSISDBHSA-N 432.303 4.644 0 40 IJAB O=C(Cc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 17096528 BNIYYFSHZAWQHI-UHFFFAOYSA-N 429.501 4.741 0 40 IJAB COc1cccc(C(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3ccncc3)CC2)c1 19084743 ODKFBHLDXMTSTP-UHFFFAOYSA-N 430.552 4.865 0 40 IJAB Cc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19236771 ZOLBAFANECPHEO-QFIPXVFZSA-N 435.531 4.929 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2ccc(N(C)C)cc2)n1 19525583 PBEMGJWEJGWHTO-HSZRJFAPSA-N 429.568 4.925 0 40 IJAB Cc1cc(CN2CCC([C@@H](NC(=O)Cc3ccccc3)c3ccccn3)CC2)cc(C)c1O 19569965 WTEHUXSZHUNQNB-HHHXNRCGSA-N 443.591 4.716 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19578811 KXLVWDBEHHCPKM-QFQXNSOFSA-N 436.621 4.845 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)C[C@@H](C)CC(=O)O)c2C(=O)NCc2ccccc2)C1 19636862 LMUCYDMVFFIYNG-CVEARBPZSA-N 442.581 4.632 0 40 IJAB CC(=O)Nc1ccc(CN2CCC[C@@H]2c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)cc1 19703646 BQAKQUBXLPJSAC-XMMPIXPASA-N 440.494 4.605 0 40 IJAB CC(C)OC(=O)c1cccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)c1 19809915 DFMYSLKRSXWOHF-UHFFFAOYSA-N 428.282 4.943 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(C(C)=O)cc1)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2 20095516 YQVOXNUSCGAFAG-DEOSSOPVSA-N 443.547 4.890 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(C)c1 20487380 MWHCFSBOGVPPIP-QGZVFWFLSA-N 434.989 4.622 0 40 IJAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(C)cc1C 22342157 REAXKLHGLSTKNJ-QGZVFWFLSA-N 443.396 4.644 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1 26781595 BEIRFTQHUKTGEX-UEMNXXGQSA-N 447.063 4.754 0 40 IJAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 31810197 HFYVQXXXLDMFAM-DHZHZOJOSA-N 434.543 4.768 0 40 IJAB O=C(O)[C@@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(Cc2cccc3ccccc23)CC1 32093163 WNYAWGCDQLZISA-XMMPIXPASA-N 433.939 4.918 0 40 IJAB CCN(CC)C(=O)c1ccc(NC(=O)CCc2ccc(OC)c(Br)c2)cc1 32764452 FRPZIINJMSHTRK-UHFFFAOYSA-N 433.346 4.511 0 40 IJAB Cc1ccc(O[C@@H](C)C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)cc1C 35445796 DGUFDZPFOINCNB-HNNXBMFYSA-N 427.551 4.536 0 40 IJAB Cc1nc2ccccc2n1CC1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 38535759 JZDKTFAYRMOCNI-UHFFFAOYSA-N 446.473 4.594 0 40 IJAB COc1ccc(-c2cnn3c(C)c(C(=O)Nc4ccccc4C(F)(F)F)cnc23)cc1 38829633 HHFPSVFNDAMXRQ-UHFFFAOYSA-N 426.398 4.984 0 40 IJAB COc1cc(Br)cc(C)c1NC(=O)NC1CCN(Cc2ccccc2)CC1 48290526 QSPXGLDUIMWSRU-UHFFFAOYSA-N 432.362 4.552 0 40 IJAB CC[C@H](NC(=O)Nc1ccc(OC)cc1)c1noc(-c2cccc(Br)c2)n1 72275179 UZPSMOKDNMEYRH-INIZCTEOSA-N 431.290 4.781 0 40 IJAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCCN2C(=O)CSc2nc(C)c(C)o2)n1 72390673 KGZMQCPZDZKZTQ-FQEVSTJZSA-N 437.569 4.606 0 40 IJAB CN(C)CCN(Cc1ccccc1)C(=O)COc1ccc(C2SCCCS2)cc1 83851063 XOZUUOSAARJULH-UHFFFAOYSA-N 430.639 4.525 0 40 IJAB Cn1c(CNC(=O)C(C)(C)Oc2ccc([C@@H]3CC3(Cl)Cl)cc2)nc2ccccc21 96231718 QUGUUEURBRTEQU-INIZCTEOSA-N 432.351 4.708 0 40 IJAB CCSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 216491712 ILWGCLFKMYHANH-UHFFFAOYSA-N 444.553 4.772 0 40 IJAB Cc1cc(OCC(=O)NCCCc2ccc(OC(C)C)cc2)cc(C)c1Br 218842495 JKNIIKPZKBKCLQ-UHFFFAOYSA-N 434.374 4.981 0 40 IJAB CCc1cccc(CC)c1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220251721 WDYNHYFDVGGJRP-CYBMUJFWSA-N 443.396 4.911 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F 222679346 BKRAYXZCPCXTLZ-ZDUSSCGKSA-N 443.371 4.529 0 40 IJAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222852759 LRIVDGFBBWUMHJ-QGZVFWFLSA-N 430.976 4.613 0 40 IJAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1 222985163 AYNSDBHMZJLLIA-HNNXBMFYSA-N 437.367 4.692 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl 223108082 BRLLOHXPEGDISI-IBGZPJMESA-N 439.408 4.780 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 223143575 FZELNSWEHJNPRV-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1cccc2ccccc12 223166713 LGRBCJBDAJWCPG-HSZRJFAPSA-N 432.564 4.941 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 223237624 WGKVQCLFPBQZFE-HRAATJIYSA-N 449.016 4.559 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223596014 JURLLJGJNKOGMC-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3SC)ccc2C)cc1 224061412 VFRJNKZFTRKPOZ-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1Cl 225121586 BZWXAWZXBSHQSK-VQTJNVASSA-N 439.972 4.835 0 40 IJAB Cc1cccc(Nc2cc(C)nc([C@@H]3CN(C(=O)c4cccc5cccnc45)CCO3)c2)n1 257217369 CYQVVQVLUAYAFR-QHCPKHFHSA-N 439.519 4.599 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccn3nccc23)C1)C1(c2ccc(Cl)cc2)CCCC1 257246423 IUBIHXMBIXZNEE-IBGZPJMESA-N 437.971 4.517 0 40 IJAB CC(C)NC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)C2CCC2)CC1 257321358 WBHXQHLPVGPMJD-UHFFFAOYSA-N 436.571 4.969 0 40 IJAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1 408656424 MHWMSNVALZFQLK-KLDKWKSESA-N 425.912 4.675 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)Cc1ccccc1 408846404 SGYXOYROHVVHCU-PXLXIMEGSA-N 441.483 4.886 0 40 IJAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@H]1c1ccc(Cl)cc1 408883067 SXSGCDGPVWGLKW-IBGZPJMESA-N 444.940 4.809 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 409108165 SCCXLGINWUZBBO-FHXOWUIVSA-N 447.304 4.858 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OC(C)C 409230583 ZRKRWMSGVUWFJG-YBFXNURJSA-N 428.916 4.927 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)[C@@H](OC(C)=O)c1ccccc1 719618 ZUFJYPJJIHNMER-IBGZPJMESA-N 427.478 4.736 0 40 IJAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 885258 TUDBYPFKGYUHJQ-UHFFFAOYSA-N 449.576 4.765 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)Nc1nccs1 917152 QNRRPUGBSOLOQW-UHFFFAOYSA-N 441.969 4.699 0 40 IJAB CCOC(=O)c1cccc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)c1 2092691 FMVUYODUFGZVOK-UHFFFAOYSA-N 443.455 4.654 0 40 IJAB biogenic CCSc1nnc(C(F)F)n1NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1 2794516 ZAQXEDWKAJJASZ-UHFFFAOYSA-N 442.875 4.845 0 40 IJAB Cc1sc2nc(SCC(=O)N(C)Cc3ccccc3)n(-c3ccccc3)c(=O)c2c1C 3470889 YQCXKQUNPHHSRE-UHFFFAOYSA-N 449.601 4.815 0 40 IJAB Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c1C 5558473 FBXIAEHUHYWCLS-UHFFFAOYSA-N 428.598 4.577 0 40 IJAB O=C(c1cccs1)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 8608646 SWKGCKVVHMSMLS-UHFFFAOYSA-N 432.954 4.795 0 40 IJAB O=C(COc1ccc(Cl)cc1Br)Nc1nnc(Cc2ccccc2)s1 8855979 USMJYQWLTKGISV-UHFFFAOYSA-N 438.734 4.562 0 40 IJAB Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 8941954 CJAAKBQDLHATKG-FQEVSTJZSA-N 443.576 4.680 0 40 IJAB O=S(=O)(c1cccc(Br)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 8942540 BBKPQVXAEHQWRT-CYBMUJFWSA-N 437.384 4.627 0 40 IJAB CCc1ccc2oc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCCCCC3)cc(=O)c2c1 8997768 RNOGPBGZYGPURC-QHCPKHFHSA-N 448.563 4.711 0 40 IJAB COCCNC(=O)CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3c(C)c2oc1=O 9045810 KKYFCOQKNCJMOP-UHFFFAOYSA-N 433.504 4.827 0 40 IJAB biogenic Cc1ccc(CN2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)cc1 9063171 OBVFUEXDKDIZNC-UHFFFAOYSA-N 433.596 4.862 0 40 IJAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccccc1N1CCCC1 9253602 XJIRZNQXBBEQQY-UHFFFAOYSA-N 448.523 4.503 0 40 IJAB Fc1cc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)ccc1Cl 9293551 WQFFPBVYTVNRFG-YADHBBJMSA-N 431.858 4.678 0 40 IJAB Cc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1 9392180 XVWPAJAQUIMIIS-QHCPKHFHSA-N 439.581 4.625 0 40 IJAB CC(C)(C)c1ccc(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1 9415656 SLCRPZWLFKWJGI-UHFFFAOYSA-N 429.567 4.731 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2ccc(COc3ccccc3)o2)N2CCCCC2)cc1 9467495 XSDBSSIKKIQRIY-XMMPIXPASA-N 434.536 4.824 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 9593015 OUFMVTDEGCXYJD-UHFFFAOYSA-N 445.548 4.987 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1cccs1 9781189 IUYPCVWPELBIFY-OAHLLOKOSA-N 440.619 4.951 0 40 IJAB COCCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(C)cc1 12322795 APOKNNXXMCVYKN-UHFFFAOYSA-N 440.565 4.535 0 40 IJAB COc1c2c(c(CSc3ccnc4cc(Cl)ccc34)c(OC)c1OC)C(=O)OC2 12418067 MIPVRECEPDRVJG-UHFFFAOYSA-N 431.897 4.877 0 40 IJAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1=O 12520383 AHLHPASIHQNYMF-APWZRJJASA-N 430.533 4.611 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 12745504 DJCVLMCFUMKALZ-UHFFFAOYSA-N 427.500 4.860 0 40 IJAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21 12868551 GCCAFQUPCJQFMP-GOSISDBHSA-N 442.762 4.771 0 40 IJAB CCc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2sccc2C)c1 12874984 ZXOFSXKYMIAZQV-SFHVURJKSA-N 442.610 4.773 0 40 IJAB COc1ccc(-c2noc(Cn3c(-c4ccccc4)nc4sc(C)c(C)c4c3=O)n2)cc1 12997366 ZSKMMBOAILOTJG-UHFFFAOYSA-N 444.516 4.849 0 40 IJAB COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc(Cl)c1OC(C)C 13063504 JQOXLZZPZRKNRZ-DHZHZOJOSA-N 430.932 4.555 0 40 IJAB COc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497773 KRESXBJALSGBKU-XMMPIXPASA-N 449.576 4.528 0 40 IJAB Clc1ccccc1N1CCN(Cc2nnc(-c3ccc(Br)s3)o2)CC1 15402657 GWFUDAZMGZXUJF-UHFFFAOYSA-N 439.766 4.536 0 40 IJAB CCOC(=O)c1ccc(NC(=O)Cn2c(-c3nnc(C(C)C)o3)cc3ccccc32)cc1 15881517 JULJBTBDWVYZEB-UHFFFAOYSA-N 432.480 4.630 0 40 IJAB COc1ccc(-n2nnnc2-c2cnn(-c3ccc(C)c(Cl)c3)c2C(F)(F)F)cc1 16346929 VUZZQUCWIOTSPZ-UHFFFAOYSA-N 434.809 4.504 0 40 IJAB COc1cc(NC(=O)c2c(OC)cccc2OC)ccc1-c1cc2ccccc2oc1=O 17097450 OMRAWUXVURMTBM-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB CC(=O)N1N=C(c2nc(Cl)ccc2Cl)O[C@@]1(C)c1ccc(Br)cc1 17198580 YQHCYZFLDWEMLC-INIZCTEOSA-N 429.101 4.564 0 40 IJAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O 19296808 FVVPYIDNWADPBY-NRFANRHFSA-N 435.307 4.512 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)n1 19525617 WXKWFMPZTSITAE-JOCHJYFZSA-N 436.581 4.715 0 40 IJAB Cc1sc2c([C@@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)nc(Nc3ccccc3F)n2c1C 19561703 VSQJXBVGLYFDTG-APWZRJJASA-N 442.560 4.780 0 40 IJAB O=C(Nc1cnn(Cc2cccc3ccccc23)c1)c1ccn(COc2ccc(F)cc2)n1 19633565 DVHRFRTWYMHEJI-UHFFFAOYSA-N 441.466 4.709 0 40 IJAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1cc(C(F)(F)F)ccc1Cl 19937636 KUVGTSAHYKZAGM-UHFFFAOYSA-N 442.224 4.944 0 40 IJAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 20450542 ALVJCHBEWRZRTM-HOYKHHGWSA-N 432.520 4.982 0 40 IJAB CCCc1nnc2sc(-c3cccc(NC(=O)c4ccccc4Br)c3)nn12 20609624 NAHZBJDIPQWXCK-UHFFFAOYSA-N 442.342 4.820 0 40 IJAB CCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1Cl 22074132 GGDLTHZBXJYKKM-UHFFFAOYSA-N 442.781 4.941 0 40 IJAB O=C(COc1ccc(F)c(Cl)c1)Nc1ccnn1Cc1ccccc1Br 24835543 SGDCGIRUMYKANV-UHFFFAOYSA-N 438.684 4.504 0 40 IJAB Cc1ccc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)cc1C 32116642 MVHUISGGQJYUSB-UHFFFAOYSA-N 429.108 4.552 0 40 IJAB Cc1csc2nc(CN(C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)cc(=O)n12 32547956 AOZXABVQGLGDDY-UHFFFAOYSA-N 441.560 4.549 0 40 IJAB CCn1c(COc2cc(C)ccc2C)nnc1SCc1cc(=O)c2cccc(C)c2[nH]1 33064329 QRKWATRGCSBGKP-UHFFFAOYSA-N 434.565 4.936 0 40 IJAB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)N[C@H](C)CCc4ccccc4)cn1c23 33089243 QPMVKIHVQFFSTQ-CABCVRRESA-N 439.353 4.632 0 40 IJAB O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCO2 35290890 DXDYIZMPTOHGHF-UHFFFAOYSA-N 429.501 4.680 0 40 IJAB Cc1cccc(N2CCN(C(=O)/C=C/c3ccc(OCc4ccccn4)cc3)CC2)c1C 36397657 HKDVOSRDKHRZIY-SDNWHVSQSA-N 427.548 4.639 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@H]2C(=O)Nc1ccccc1C(F)(F)F 44920731 VDJYKPOETKNDFI-KRWDZBQOSA-N 444.413 4.887 0 40 IJAB CN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 59599795 SIHHJIQKLGETSS-CDYFAGBUSA-N 448.456 4.577 0 40 IJAB O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2cccc(Br)c2)c(Cl)c1 59843137 FNXVUQGLJSZKBK-UHFFFAOYSA-N 448.125 4.581 0 40 IJAB O=C(c1cnc2ccccc2c1Nc1ccccc1Br)N1CCSCC1 64471870 SCZNEUBAFHULGI-UHFFFAOYSA-N 428.355 4.930 0 40 IJAB CN(Cc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1)C1CCCCC1 69949390 FRGHNXMCDARLBU-XMMPIXPASA-N 447.623 4.871 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1Cc1cccnc1N(C)C 72370693 QJZGBTZDDOCTLQ-IBGZPJMESA-N 436.625 4.709 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN2S(=O)(=O)Cc2ccccc2F)n1 72372684 ZLDMHFWUZSGQAX-QFIPXVFZSA-N 440.544 4.643 0 40 IJAB C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)Nc1cccc(C[S@](=O)Cc2ccccc2)c1 78974417 UCEXSKLXQPTKLT-DRKIFQHWSA-N 444.597 4.577 0 40 IJAB COc1ccc([C@@H]2SC(C)=Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)c(OC)c1OC 95475024 OJAXOPYCUPNWGW-YJYMSZOUSA-N 447.557 4.631 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994333 ZWLAUTATJLTRAB-QGOAFFKASA-N 425.370 4.589 0 40 IJAB O=C(NC1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)CC1)c1cccc(OC(F)(F)F)c1 98212871 WWJMUQYGZUCEEO-UHFFFAOYSA-N 448.420 4.513 0 40 IJAB CCOC(=O)c1c(NC(=O)C2CCN(c3ccc(C)cc3)CC2)sc2c1CCCC2 219856241 HKYVQPYNLJIWOL-UHFFFAOYSA-N 426.582 4.967 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1cc(C)ccc1C)S(C)(=O)=O 220538380 AJMGGFJOTVUQLU-KRWDZBQOSA-N 428.476 4.506 0 40 IJAB CC[C@H](C(=O)NCc1cccc2ccccc12)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222885641 BAJNCWBPYNJJRS-JOCHJYFZSA-N 444.984 4.663 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(Cl)cc1 223267126 PLKGZBHBTMSKNI-GOSISDBHSA-N 427.759 4.743 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223268660 HWGHDDVHPBGTKG-HXUWFJFHSA-N 437.367 4.542 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 223394771 CHQUVAFJGMBOBK-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc(Cl)cc2)cc1 223395341 YIEDGXSIIUGCQJ-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C 223446956 GCHLWLRSNUWFGI-NRFANRHFSA-N 428.548 4.543 0 40 IJAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)Cc1ccccc1Cl 223627925 NEFDAMROTMMGRE-UHFFFAOYSA-N 433.961 4.649 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)c1 223756384 HKABNFNFOWMIEK-UHFFFAOYSA-N 444.578 4.522 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1 224575523 WZGZGRTTWLSYSU-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 224576801 IKPNEXKPXLOTJP-HSZRJFAPSA-N 438.549 4.846 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1Cl 225544311 OTEMRCWZOKVNRQ-RUZDIDTESA-N 448.994 4.967 0 40 IJAB Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccc(-c2ccc(Br)cc2F)o1 226769403 MNNHOCMFXLELAP-UHFFFAOYSA-N 441.256 4.899 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2F)o1 257228513 FUDSLFBHZNEVLX-HSZRJFAPSA-N 432.499 4.816 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCOC[C@H](Cc2nccn3cccc23)C1 257256212 KKMQWYBFPISBJD-OAQYLSRUSA-N 427.548 4.701 0 40 IJAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 257291930 QJGZCRMDIJRECU-JOCHJYFZSA-N 439.519 4.534 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1cccc2ccccc12)Nc1ccccc1C(F)(F)F 408665654 VHFVHQVUVUIKMQ-UHFFFAOYSA-N 444.409 4.759 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 408667301 QDGSMHTXWHJOLJ-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 408864800 ZJLUPFUEOWZZIP-UHFFFAOYSA-N 433.983 4.588 0 40 IJAB O=C(Cc1ccccc1)Nc1cc(NCc2c[nH]nc2-c2ccc3c(c2)OCO3)ccc1F 501015641 CFHSDVRFAFLONC-UHFFFAOYSA-N 444.466 4.738 0 40 IJAB O=C(Nc1cccc(C(=O)N2C[C@H](c3ccccc3)[C@H]3COCC[C@H]32)c1)c1ccc(F)cc1 561176274 FLCFCKDSTUYRTO-UBFVSLLYSA-N 444.506 4.723 0 40 IJAB Cn1cc([C@@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C2(CO)CCC2)cn1 573250243 DJFJVBYUWTVLIN-OAQYLSRUSA-N 443.469 4.740 0 40 IJAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)CCC(F)(F)F 643582202 OFFATNIEZLQQEB-SFHVURJKSA-N 442.522 4.907 0 40 IJAB CC1(C)CCC[C@@H](c2cccc(NC(=O)NCc3cccc([C@]4(C)NC(=O)NC4=O)c3)c2)C1 1665235679 OAZSUKJMDRAZGT-BCHFMIIMSA-N 448.567 4.747 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccn2)cc1 1362569 MBKGOMPAJINXAU-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCCCCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccncc2)cc1 2086026 ZBYZHKOEADVLIF-HSZRJFAPSA-N 430.508 4.562 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1F 2337216 QKZMLHXZGLOZRK-UHFFFAOYSA-N 428.514 4.826 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1C[C@H]1CCCO1 2402218 JQEWUWOAXKKJFY-DNVCBOLYSA-N 430.287 4.824 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2[C@@H]2CCCC[C@@H]2C)cc1 2626013 PNGBBZIFEPMSRD-KBXCAEBGSA-N 441.557 4.732 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2ccccc2c1=O 2652165 HFCJGRPNRNIVEE-UHFFFAOYSA-N 445.544 4.742 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccccc3)cn(Cc3ccc(Cl)cc3)c2cc1OC 2690529 JLOHFWAFIQOQPR-UHFFFAOYSA-N 433.891 4.951 0 40 IJAB Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 3286373 VWMMHEOVFZHQEO-KRWDZBQOSA-N 431.521 4.882 0 40 IJAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 3421270 XEQUBVKNGMBTPL-SECBINFHSA-N 437.472 4.652 0 40 IJAB COc1cc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)ccc1OCc1c(C)noc1C 3430929 CYKUGOKOMYMBSU-UHFFFAOYSA-N 437.492 4.844 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NCc1cccs1 3506369 BJHPJENRMHGDBC-UHFFFAOYSA-N 432.640 4.906 0 40 IJAB CCOc1ccc(-n2c(SCc3nccn3C(F)F)nnc2-c2ccncc2)cc1 8710168 JDGSTODMXDIIFR-UHFFFAOYSA-N 428.468 4.612 0 40 IJAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)c1ccccc1 8750110 IBFKXXLQEGETLJ-UHFFFAOYSA-N 449.963 4.853 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 8897728 HALFQOLFCWFHPV-JTQLQIEISA-N 433.986 4.802 0 40 IJAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N(C)Cc1ccccc1N1CCCC1 9119001 WIDZPJUXGMOXFE-UHFFFAOYSA-N 433.600 4.820 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 9161438 WTYFUZZYLUJYRH-OAQYLSRUSA-N 432.863 4.908 0 40 IJAB Cc1ccc(NC(=O)Cn2cc(C(=O)c3cccc(Cl)c3)c(=O)c3ccc(C)nc32)cc1 9268293 DGQIDNSXFZFYMZ-UHFFFAOYSA-N 445.906 4.536 0 40 IJAB COc1ccccc1CNc1nc(-c2cccnc2)nn1C(=O)/C=C/c1ccc(Cl)cc1 9288943 GNKBJYPBPLWYFK-JLHYYAGUSA-N 445.910 4.968 0 40 IJAB CCN(CC)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2ccc(C)cc2s1 9604211 HTSWWYRRCFJMFL-UHFFFAOYSA-N 435.549 4.700 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1[C@H](C)C(=O)NCCc1ccccc1 9667324 KNRVACOFAWUZLC-BCHFMIIMSA-N 437.543 4.769 0 40 IJAB c1ccc(CCn2c3ccccc3c3nnc(SCn4nnc5ccccc54)nc32)cc1 9668852 DTSZELSDVROXDV-UHFFFAOYSA-N 437.532 4.717 0 40 IJAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(-c2ccccc2F)o1 9683606 HZGLNASKJLJLBO-UHFFFAOYSA-N 443.891 4.660 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 9795557 MBFXTTZLXNNMEW-KRWDZBQOSA-N 446.601 4.990 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(OCC)cc3)=NN12 10213842 IMVXKIBQRYSSAW-QFIPXVFZSA-N 435.524 4.577 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 10276218 FXTIXLPEARLVPV-SFHVURJKSA-N 428.598 4.568 0 40 IJAB Cc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10333925 KRIHHFFKMHYKGU-UHFFFAOYSA-N 426.513 4.661 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cc(=O)c2ccccc2o1 10573043 OFCGFLJABTXMRD-UHFFFAOYSA-N 433.308 4.993 0 40 IJAB Cc1nc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc(OC(C)C)n1 11613284 YGSRKIGXQNOSQQ-UHFFFAOYSA-N 435.484 4.731 0 40 IJAB COc1cc(-c2nc(-c3c(C)nc4sccn34)sc2C(C)=O)cc(OC)c1OC 12531226 VGSVRMKUMMVPPE-UHFFFAOYSA-N 429.523 4.723 0 40 IJAB CCc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccncc2)cc1 12540671 QJBVTEFDQVLBEI-HDICACEKSA-N 435.597 4.773 0 40 IJAB COc1ccc(-c2cc(NC(=O)C3CCN(C(=O)C(C)C)CC3)ccc2OC(F)F)cc1 12736466 GJPNSRAXIVIUQR-UHFFFAOYSA-N 446.494 4.797 0 40 IJAB Cc1cccc(C)c1NC(=O)CNC(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1 12811711 WYNHOMLOCDRVOW-UHFFFAOYSA-N 446.334 4.953 0 40 IJAB Cc1ccc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1 12847999 RONBOKQBKACBFO-UHFFFAOYSA-N 440.897 4.521 0 40 IJAB CC(C)[C@@H](NC(=O)COc1ccc2oc3c(c2c1)CCCC3)c1ccc2c(c1)OCCO2 12848262 YOBLJCGFRIVZMJ-AREMUKBSSA-N 435.520 4.975 0 40 IJAB CCOc1c(Cl)cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1OC 12905248 RHBAHPRBJWUAJO-GOSISDBHSA-N 431.916 4.886 0 40 IJAB O=C(CCc1nc(-c2ccco2)no1)NCc1ccc(-c2ccc(Br)cc2)o1 12905906 GANOTGDNLAJUSP-UHFFFAOYSA-N 442.269 4.601 0 40 IJAB Cc1nc2ccccc2c(=O)n1CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 13013081 ZKTVIAVIKUSAAB-JOCHJYFZSA-N 427.529 4.585 0 40 IJAB COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c(OC)c1 13027044 DGUDGYQICQLYJQ-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n1C 13128316 SFGDKDSOZXNWSR-ZDUSSCGKSA-N 425.539 4.626 0 40 IJAB COc1cccc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)c1 13499999 RQUTWWVHGXIHHO-UHFFFAOYSA-N 441.582 4.819 0 40 IJAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)Nc1ccc2c(c1)OCO2 14171483 IUMIRYHCMUZHTH-UHFFFAOYSA-N 427.460 4.588 0 40 IJAB CSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15305816 PJZKYAZVJVQWJB-UHFFFAOYSA-N 440.590 4.601 0 40 IJAB CC(=O)c1cccc(NC(=O)CSC2=NC(c3ccccc3)=NCN2c2ccccc2)c1 15860597 HLJNTZGIFVAQAG-UHFFFAOYSA-N 442.544 4.841 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](c2nnc(-c3ccccc3)o2)c2ccccc2Cl)cc1 16310305 VFWMAHDZWYWTIC-FQEVSTJZSA-N 439.924 4.766 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 17098411 ZTNABQBUZPRQBC-UHFFFAOYSA-N 433.489 4.644 0 40 IJAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(C)c2)n2nc(-c3cccc(C)c3)nc2N1 17135536 RNMSZTRPULJSHE-HSZRJFAPSA-N 436.519 4.885 0 40 IJAB CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(Cc2cnc(C(C)C)nc2)C1 19529191 NBKJAODBAGNJKE-SANMLTNESA-N 448.636 4.899 0 40 IJAB CCc1c(C)sc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1 19632080 KZXSFHJRRITBNS-BURPLHJFSA-N 440.565 4.947 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(F)ccc2F)cc1)c1ccccc1 20023899 DOKKUKKSNCXYEO-MRXNPFEDSA-N 444.503 4.576 0 40 IJAB Cc1ccc(F)cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 20023915 TZZHNBUUHJZJOI-SFHVURJKSA-N 440.540 4.745 0 40 IJAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(Cc2ccc(F)cc2)C4)cc1OC 20650502 JXHABZGJSBYRER-UHFFFAOYSA-N 447.462 4.968 0 40 IJAB biogenic CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3C(=O)OC)sc2c1 22807942 CJRRRVIFHZTSQJ-UHFFFAOYSA-N 447.516 4.724 0 40 IJAB Cc1[nH]c2ccc(C(=O)Nc3ccccc3NS(=O)(=O)c3cccs3)cc2c1C 23194673 KVDJRGGIDGOALJ-UHFFFAOYSA-N 425.535 4.899 0 40 IJAB CC(C)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 23411280 NYMITNDCIGDJCA-QHCPKHFHSA-N 439.519 4.671 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1cc(=O)c2ccccc2o1 23731989 PPTIBDIQHBZUQT-UHFFFAOYSA-N 435.911 4.580 0 40 IJAB COc1ccc([C@@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCCC2)cc1 27583089 VEJOUNKMZPBPSG-HSZRJFAPSA-N 430.976 4.769 0 40 IJAB C[C@H]1Cc2cc(S(=O)(=O)NC3CCCCCCC3)ccc2N1C(=O)c1ccccc1 28207162 NRZNSYVPBISKFA-SFHVURJKSA-N 426.582 4.669 0 40 IJAB CCC[C@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209189 MJYPKVVNRHLOLG-AWEZNQCLSA-N 434.558 4.784 0 40 IJAB CCN(CC)[C@H](CNC(=O)c1cc(=O)c2cc(C)c(C)cc2o1)c1ccccc1Cl 28289000 XKKAXRQXJANOTI-HXUWFJFHSA-N 426.944 4.876 0 40 IJAB O=C(NCc1ccccc1)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1 35313726 DVUPFRGZIPCBEJ-DEOSSOPVSA-N 443.478 4.514 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3cccc(OC)c3)cnc2c1-c1cccc(Cl)c1 38829821 SRUXEIGGAXRCCH-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccc(OC(F)F)cc1)N1CCCC1 44088097 ANEBWXJNXSBDAT-UHFFFAOYSA-N 429.492 4.855 0 40 IJAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3)CC2)c1 58160614 RELUVUUCVNJDQH-RUZDIDTESA-N 443.547 4.726 0 40 IJAB CC1=C2C[C@@H]3[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 61997006 FEXOVCYMJHGVSI-AFFJLAOCSA-N 429.004 4.920 0 40 IJAB biogenic COc1ccc(-n2c(SCc3ccc(F)cc3F)nc3ccccc3c2=O)c(OC)c1 67258928 OFQQWKKNJBJXBW-UHFFFAOYSA-N 440.471 4.973 0 40 IJAB COc1ccccc1-c1nc(CS(=O)(=O)c2nc(-c3ccccc3)cs2)cs1 71808747 UUYLMZDSXYNLFZ-UHFFFAOYSA-N 428.560 4.916 0 40 IJAB COc1cc(COCC2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)cc(OC)c1 77099657 ZJCJCJMOGFJQOP-BQYQJAHWSA-N 429.944 4.826 0 40 IJAB Cc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCN(C(C)C)CC5)cc34)co2)cc1 96037821 FTRWXEYXIQWMGF-UHFFFAOYSA-N 430.508 4.624 0 40 IJAB COc1ccccc1CNC(=O)c1ccn(-c2ccc3ccc(-c4ccc(F)cc4)cn23)n1 96038147 ANUIUAILHDWNOU-UHFFFAOYSA-N 440.478 4.870 0 40 IJAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102301880 LTKKNGLKBYXBCX-CLROSIBMSA-N 447.940 4.931 0 40 IJAB CN(C(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21 107532865 UYIBGGCMDOVCRF-ZMSDIMECSA-N 444.767 4.737 0 40 IJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 216462520 NOOCEUWFQZQAIK-RUZDIDTESA-N 432.539 4.917 0 40 IJAB CCCOc1ccccc1CCCNC(=O)COc1ccc(CC)cc1Br 218866616 NMHMPYDOVJSRKN-UHFFFAOYSA-N 434.374 4.928 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 222537315 HAJWOWJJXBNGBF-JOCHJYFZSA-N 430.976 4.668 0 40 IJAB CN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccc(Cl)cc1Cl 222730005 NYOJTIUTAADVJS-UHFFFAOYSA-N 428.366 4.997 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(C)cc1 222732504 YNSLJKSBEOUPBB-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 222802984 OFZMHAGPNCITLY-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C 222851535 SWFSZLBIWOVWQE-HSZRJFAPSA-N 442.625 4.569 0 40 IJAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 223645997 JXVMWJOJOKSJLI-UHFFFAOYSA-N 447.896 4.713 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl 223728280 FKBAVYMKPHWHLC-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224317198 HSTZQZOIFBYYEI-UHFFFAOYSA-N 437.005 4.884 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 224444109 LKQZXAQDVHRVCU-UHFFFAOYSA-N 428.941 4.803 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C)ccc1Br 224934963 DOAYPHRPRYUPCW-RBUKOAKNSA-N 427.371 4.668 0 40 IJAB C[C@@H]1CCCN(CCCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 225561786 DCLRXYAGNXGAIA-JOCHJYFZSA-N 436.596 4.874 0 40 IJAB Cc1cccc(CCC2(NC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)CCCC2)c1 225858634 KPEWYPBVBDWYDN-UHFFFAOYSA-N 445.654 4.623 0 40 IJAB COc1cccc(-c2cc(C)nc([C@H]3CCCN(C(=O)Cn4nc(C)c(C)c4C)C3)c2)c1 257242377 ICEKAXRYAQNPPV-QFIPXVFZSA-N 432.568 4.594 0 40 IJAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@H](O)CC)n1 257321380 WBKVBQNFIHBTRA-GOSISDBHSA-N 428.916 4.667 0 40 IJAB Cc1csc(Nc2cccc(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)n2)n1 257322492 WGEJBWMUUZAEED-UHFFFAOYSA-N 449.001 4.812 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1nc(-c2ccn(Cc3ccccn3)c2)n2ccccc12 306136332 PQEJOFVIBSXJJY-UHFFFAOYSA-N 435.531 4.908 0 40 IJAB COc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1S(=O)(=O)NC1CCCCC1 408675926 MBBFZINXQRKDDY-UHFFFAOYSA-N 444.597 4.990 0 40 IJAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408677682 QOPJQNMIIGRIAG-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)c1 409410833 QXKLMDDRSSAGQW-UHFFFAOYSA-N 446.638 4.900 0 40 IJAB c1ccc(-c2csc3ncnc(Sc4nnc([C@H]5CCCNC5)n4C4CC4)c23)cc1 524227756 XEQRUXVPLKVKSE-HNNXBMFYSA-N 434.594 4.903 0 40 IJAB O=C(N[C@H]1CCCN(C(=O)c2ccc3c(c2)CCCCC3=O)C1)c1ccc2ccccc2c1 566061080 AIJDGALTQSOLAL-DEOSSOPVSA-N 440.543 4.784 0 40 IJAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 874879 JOQNLKHJHBHGKL-SIKLNZKXSA-N 449.620 4.762 0 40 IJAB COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccc(OC)c2)C[C@H]3C(F)(F)F)cc1 884335 TVEXXCALKWRGSH-MOPGFXCFSA-N 446.429 4.813 0 40 IJAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1ccc(OC)cc1 916060 YKFJXVCJIBIVBT-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)c1 1349931 XILHDQPIUMONQG-UHFFFAOYSA-N 428.945 4.826 0 40 IJAB CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1775138 NXPLDAUYCRLMSD-CQSZACIVSA-N 432.856 4.586 0 40 IJAB CC(C)(C)c1ccc([C@@H]2CC(=O)c3cnc(N[C@H]4OC(=O)c5ccccc54)nc3C2)cc1 2412824 OUXINPKKHJXQRH-HJPURHCSSA-N 427.504 4.968 0 40 IJAB CCc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3cc4c(cc3c2=O)OCO4)cc1 2691263 WNDOWROGJRPPMU-UHFFFAOYSA-N 441.483 4.581 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)/C=C/c1cccc(Br)c1 3292881 UNZBMEJOHAEGTF-DHZHZOJOSA-N 446.341 4.950 0 40 IJAB CCN(CC)CCOC(=O)C(OCCOc1ccccc1)(c1ccccc1)c1ccccc1 4430117 PCAWPUMDUUHXDV-UHFFFAOYSA-N 447.575 4.911 0 40 IJAB CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@]1(O)Cc1nccc2ccccc12 5011877 DDZUATJAAJLKIR-IUGBQFMMSA-N 432.564 4.555 0 40 IJAB COc1cc(C(=O)N(CCc2ccccc2)Cc2ccc(C)s2)cc(OC)c1OC 8062759 IRNZOFOXUHQNBE-UHFFFAOYSA-N 425.550 4.967 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1sc2nc3c(cc2c1N)N1CCC3CC1 8748461 QIXJQPXJUOAERD-UHFFFAOYSA-N 428.945 4.799 0 40 IJAB CCN(CCCN1C(=O)CS[C@@H]1c1ccc(OC(F)F)c(OC)c1)c1ccccc1 8826308 DOWKZEFPPFBZBG-OAQYLSRUSA-N 436.524 4.787 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c3oc4c(c3c2)CCCC4)cc1 8870318 GIKQKNRHYIPWTC-UHFFFAOYSA-N 440.550 4.690 0 40 IJAB COP(=O)(OC)[C@@H](NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 8917400 LYNZNFUZCVUVBU-KDILMLJESA-N 447.510 4.876 0 40 IJAB CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9119051 GPDRLDCGOBNUPA-KRWDZBQOSA-N 442.556 4.538 0 40 IJAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)N[C@@H]1CCSc2c(F)cccc21 9218780 JGVSQEBPRNWTJZ-CQSZACIVSA-N 448.873 4.841 0 40 IJAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(Cl)c1 9283740 KNKLVXOEIHGXRG-UHFFFAOYSA-N 436.961 4.554 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(C(F)(F)F)cc1 9335550 AWMOTJUOQSEVMW-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB CC(=O)Nc1ccc2c(CSc3nc(C4CC4)n(-c4ccccc4)n3)cc(=O)oc2c1 9390524 OFRBJGYJPCTHQR-UHFFFAOYSA-N 432.505 4.502 0 40 IJAB O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)NCc1ccc2c(c1)OCO2 9394366 ITCFVDKCYGWAAV-UHFFFAOYSA-N 448.519 4.966 0 40 IJAB COC(=O)c1ccc(C)c(NC(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)c1 9596395 RNZMZVWSPOXYFD-UHFFFAOYSA-N 442.566 4.724 0 40 IJAB Cc1ccc2c(COC(=O)COc3ccc(Cl)cc3Br)cc(=O)oc2c1 9664835 OBYLGSMPXOJACP-UHFFFAOYSA-N 437.673 4.640 0 40 IJAB COc1cc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl 12928786 LKRLUHIWIPRQLP-NFQTVLRUSA-N 446.975 4.503 0 40 IJAB COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c(OC)c1 12947042 OFHSDLSMXXZRGY-INIZCTEOSA-N 449.878 4.902 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1c(F)cccc1F)CC2 12976135 CWHPDRHIINTDJL-VWLOTQADSA-N 438.474 4.568 0 40 IJAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]2CSCN21 13814228 BJMYFYDEORNQRJ-IPVQETTRSA-N 440.568 4.814 0 40 IJAB C[C@H]1CCc2c(sc3ncnc(N4CCN(CCOc5ccc(Cl)cc5)CC4)c23)C1 14095943 SKOSJUKNEWHKPA-INIZCTEOSA-N 443.016 4.671 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)c1 14122055 NMJUOKJILFDZTN-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB COc1ccc(S(=O)(=O)N2CCC(c3cc(-c4cccc5ccccc45)[nH]n3)CC2)cc1 15986936 YRAFXAMCQLQPET-UHFFFAOYSA-N 447.560 4.807 0 40 IJAB aggregator O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(NCCC4=CCCCC4)c(Cl)c1=O)(C3)C2 16383021 FWGFGLBTKZGCPT-ISVJADKWSA-N 445.991 4.969 0 40 IJAB O=C(C1CCCCC1)N1CCCC[C@@H]1c1nc(O)c2c(n1)CN(C1CCCCC1)CC2 19014691 HBXKFOJACRACFF-JOCHJYFZSA-N 426.605 4.507 0 40 IJAB CNc1cc([C@H]2CCCN(C(=O)c3cc4cc(Cl)ccc4o3)C2)nc(-c2cccnc2)n1 19592182 HLDHYWLGZDUUGG-INIZCTEOSA-N 447.926 5.000 0 40 IJAB CNC(=O)c1sc2ncccc2c1[C@H]1CN(Cc2cccc(Cl)c2Cl)CCO1 19703315 LXKCJAQXMAIFSL-OAHLLOKOSA-N 436.364 4.536 0 40 IJAB COc1ccccc1N1C(=O)/C(=C/NCCc2c[nH]c3ccccc23)c2ccccc2C1=O 19820053 PXIVABUFGPGKPW-OQKWZONESA-N 437.499 4.537 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(CN2CCc3ccccc32)cc1 20042465 LDDZKUKSDOZAKS-UHFFFAOYSA-N 425.532 4.738 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1 20107988 MRQQKWMGKWVPBK-FQEVSTJZSA-N 436.577 4.928 0 40 IJAB CC[C@@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccccc1 20452613 UNGNRUGEPGCIHC-HSZRJFAPSA-N 440.540 4.673 0 40 IJAB CC(C)OC(=O)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 20528843 ZOEQSTOHCXDKMX-UHFFFAOYSA-N 443.668 4.762 0 40 IJAB COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NC(=O)c2cccc(C)c2)CC1 23181757 QGFLNGCVAWSCID-CPJSRVTESA-N 449.620 4.747 0 40 IJAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Oc3ccccc3Cl)cc1)C2=O 24837249 FZEULLLVYVBRJW-IQMFZBJNSA-N 441.915 4.572 0 40 IJAB Cc1noc(CSc2ccccc2C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)n1 24843028 GWFFZQIJGPEHKS-UHFFFAOYSA-N 433.537 4.999 0 40 IJAB C[C@H](NC(=O)c1ccccc1SCC(=O)N1CCCC1)c1cccc(Br)c1 30467781 JXTPEAXLTZOGKY-HNNXBMFYSA-N 447.398 4.655 0 40 IJAB CC1=C[C@@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 30880087 PKJLKXJGLOIRMA-SDHOMARFSA-N 433.596 4.715 0 40 IJAB biogenic,in-vitro Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(C)c1 32125216 QXWZIELBAQNZKY-UHFFFAOYSA-N 435.940 4.818 0 40 IJAB CC(C)CCn1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nc2ccccc21 32858233 GAXHSEZBISMPMM-UHFFFAOYSA-N 436.581 4.705 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)c2cc(C)ccc2[nH]1 33064343 VVISQKMYCHGWQG-UHFFFAOYSA-N 440.956 4.973 0 40 IJAB Cc1cccc(OCc2nnc(SCc3cc(=O)c4cccc(Cl)c4[nH]3)n2C)c1C 33067702 XVHAPDBTIYHRDM-UHFFFAOYSA-N 440.956 4.798 0 40 IJAB CCCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC 36611867 FYVNHNGRAMBDKQ-OAQYLSRUSA-N 443.931 4.794 0 40 IJAB O=C(CSc1nccc(C(F)(F)F)n1)N1CCC(c2nc3ccccc3s2)CC1 40047375 LFDNODXWKMPFEC-UHFFFAOYSA-N 438.500 4.603 0 40 IJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 44900830 ZVODOUXYPHDVQF-URXFXBBRSA-N 432.520 4.545 0 40 IJAB CCc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccc(Br)cc2)cc1 59488980 MSFXPOMKYCCHTQ-GOSISDBHSA-N 441.247 4.621 0 40 IJAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCc1cccc(Cl)c1)C(=O)OC2 62001745 KHYYHGPFSHOAOW-VGOFMYFVSA-N 443.927 4.618 0 40 IJAB biogenic O=C(NC1CCN(CCOc2ccc(Cl)cc2)CC1)c1c(Cl)cccc1Cl 72310203 OMXYPGARPOOFCT-UHFFFAOYSA-N 427.759 4.920 0 40 IJAB Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(c4ccc(Cl)cn4)CC3)cc2F)n1 84105042 SUNVNOJZGGMXKN-UHFFFAOYSA-N 427.911 4.532 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](NCc5ccc(F)cc5)C4=O)cc3)sc2c1 95483049 UYLAQJQUBDUMIL-NRFANRHFSA-N 445.519 4.833 0 40 IJAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2ccccc2)c1 101096890 WTGWVVNWSIZOJE-ZLNRFVROSA-N 448.906 4.708 0 40 IJAB Cc1cc(C(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)c(C)n1Cc1ccccc1Cl 103137921 GXXLECOHWTYCDH-QZTJIDSGSA-N 441.955 4.928 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 113941709 ARBQOLATOBCSLC-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1Cl 219686872 MZJYYAQHSCVOHU-NSHDSACASA-N 426.694 4.685 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220706404 UILGZHBDVQWAGU-KPZWWZAWSA-N 447.359 4.555 0 40 IJAB CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 222796882 AKOSYPIBPGGMEU-MOPGFXCFSA-N 427.371 4.627 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)cc(C)c1)S(C)(=O)=O 222986666 NFJDCHFCLOPNHX-YADARESESA-N 442.625 4.604 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(OC)cc1 223096371 XRKVUEIEDYOHOG-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCC2 223194213 JYSDJGVGVLLAFW-IBGZPJMESA-N 440.609 4.539 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(C)cc1 223244602 VSTABODNYVJOBC-ZWKOTPCHSA-N 445.401 4.632 0 40 IJAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 223283348 YGCVEORDMDSQRL-SFTDATJTSA-N 426.973 4.529 0 40 IJAB CC(C)CSc1nnc(NC(=O)COc2ccc(Br)cc2Cl)s1 224158694 WNTSEKWSMZMWLQ-UHFFFAOYSA-N 436.784 4.720 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccc(Cl)cc3)ccc2C)cc1 224322994 NWCISSLOUHAAOW-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(C)cc1 224470882 WDSDVECRHXOMSQ-UHFFFAOYSA-N 444.575 4.931 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 225457013 WDNARNRGNUNNCQ-IAGOWNOFSA-N 435.395 4.910 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1 225491954 MBERNFNCWYAAQY-QGZVFWFLSA-N 445.401 4.668 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC)cc1 225517981 DMRJVBQSQKJNEU-AREMUKBSSA-N 428.576 4.568 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCOCC2)ccc1O[C@@H](C)CC 225769543 XEMLJIKIPINVPY-SFHVURJKSA-N 425.525 4.728 0 40 IJAB CC(C)c1ncc(-c2ccccn2)c([C@H]2CC[C@H](CNC(=O)Cc3ccccn3)CC2)n1 257301018 RWOLJMLBQVPQNQ-MXVIHJGJSA-N 429.568 4.690 0 40 IJAB Cc1cccc2nc(C(=O)N3CCC[C@@H](c4ncc(Cc5ccccc5Cl)o4)C3)cn12 257308954 TYXKAOXPDLERGQ-GOSISDBHSA-N 434.927 4.895 0 40 IJAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c1C 408593922 QQEXIJCFZGKNDW-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Cl)c1OCC(=O)Nc1ccccc1 408611796 RMJSETBOHLRKGS-UHFFFAOYSA-N 440.883 4.676 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)c2)c(C)c1 408643129 OVGCFXSCZDVCOU-LJQANCHMSA-N 445.494 4.686 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]12 408672969 PTAOGJMUKIXQEY-VVFCZOMOSA-N 428.410 4.659 0 40 IJAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 409169508 QHZZEGRPQRDJNO-ZDLGFXPLSA-N 430.913 4.802 0 40 IJAB Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccco2)cc1C 409216897 PPQXGUAYRRUKLE-UHFFFAOYSA-N 446.576 4.671 0 40 IJAB CC[C@@H]1Oc2cc([C@H](C)NC(=O)N3CCC[C@@H](c4nc5ccccc5o4)C3)ccc2NC1=O 608741914 ZHKIYWCVLJRJPP-VPWXQRGCSA-N 448.523 4.588 0 40 IJAB CCN1CCN(c2ccc(C(=O)Nc3cccc(-c4ccc5c(c4)CCO5)c3)cc2F)CC1 1615055537 BWOWTSHMRSSSQK-UHFFFAOYSA-N 445.538 4.822 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 711844 KWSUIADHOXJHHE-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB O=C(COc1ccc(C(=S)N2CCCCC2)cc1)Nc1ccc(Br)cc1 1105214 MXGAINYFEULSLD-UHFFFAOYSA-N 433.371 4.628 0 40 IJAB COc1ccc(-n2c(N)c(C(=O)N[C@H](C)c3ccccc3)c3nc4ccccc4nc32)cc1 2310135 ZWEXRVVWWQFTCG-MRXNPFEDSA-N 437.503 4.656 0 40 IJAB CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 2429281 OFBCMAOOJVCNIU-UHFFFAOYSA-N 434.521 4.881 0 40 IJAB CCOC(=O)CC(=O)CSc1cc(C(C)(C)C)nc2c(-c3ccccc3)c(C)nn12 2449747 XCTMVCNIJVWVDH-UHFFFAOYSA-N 425.554 4.617 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 2624454 SIHIYDATGGKGFF-UHFFFAOYSA-N 433.895 4.668 0 40 IJAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=S)NCCc1ccccc1 2809048 DIRXZMVDWCLIQH-UHFFFAOYSA-N 443.414 4.840 0 40 IJAB O=S(=O)(c1cccc(-c2nnc(SC/C=C/c3ccccc3)o2)c1)N1CCCCC1 3477829 OWUQVIHSGIGWHI-DHZHZOJOSA-N 441.578 4.717 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1 4926303 WZNPMRDSBXQSDK-UHFFFAOYSA-N 427.544 4.921 0 40 IJAB CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccccc1 6078285 JHFIJOPFQXRQJO-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1 8749807 UFNLRCJYNNRYJH-MSOLQXFVSA-N 433.479 4.788 0 40 IJAB Cc1ccc(S(=O)(=O)N2CN(Cc3ccc(F)cc3)c3nc4ccccc4nc32)cc1C 8828362 SNXOJRXVYKWDTJ-UHFFFAOYSA-N 448.523 4.559 0 40 IJAB CCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 8845423 KJMSWSSEZZKBIC-RUZDIDTESA-N 440.503 4.712 0 40 IJAB O=C(NCCCOC(=O)C1(c2ccccc2)CCCCC1)C1(c2ccccc2)CCOCC1 8869803 XWHOKGZOJYUNFJ-UHFFFAOYSA-N 449.591 4.686 0 40 IJAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(C)cc3)c3ccc(Cl)cc32)cc1 8922642 OGYVGYZCFKHFPW-RUZDIDTESA-N 435.907 4.664 0 40 IJAB COc1ccc(CCN(C)C(=O)C2CCN(Cc3cccc4ccccc34)CC2)cc1OC 9144482 PIYMTXVCWTUGID-UHFFFAOYSA-N 446.591 4.770 0 40 IJAB CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2ccccc2C(=O)O)c1 9189857 FYSASWROPFTATE-UHFFFAOYSA-N 439.512 4.606 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9237362 MLTRMKOEBCDBKM-FQEVSTJZSA-N 447.458 4.559 0 40 IJAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Oc2cccc(C)c2)C1=O 9245586 DBELHUMQQHDLKJ-AREMUKBSSA-N 443.503 4.583 0 40 IJAB CCc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@@H](C)C[C@H](C)C3)n2)cc1 9412371 FGHTYIXVLJIJJO-HOTGVXAUSA-N 431.627 4.549 0 40 IJAB C[C@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9454039 VUQQRLOPMVYMMA-IBGZPJMESA-N 430.504 4.798 0 40 IJAB COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4o3)[C@@H](c3ccco3)C2)cc1 9790462 IUKLVNNMDQMRMU-LJQANCHMSA-N 433.489 4.899 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 9971982 MUOWZVQPRRPKDO-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB COc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccco3)c2NC(=O)C(C)(C)C)cc1 12389907 ROSYAHXVKAXUMR-UHFFFAOYSA-N 444.553 4.572 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1 12542094 UJIJVMAEOQMMRF-HTAPYJJXSA-N 440.906 4.719 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 13110027 AOBZVNYGJFENRC-UHFFFAOYSA-N 444.409 4.984 0 40 IJAB CN(c1cccc(NC(=O)c2ccc(OCc3ccccc3Cl)cc2)c1)S(C)(=O)=O 13687690 FGNUGRZMXMJUPJ-UHFFFAOYSA-N 444.940 4.567 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 13997994 LXGJKVZOGGQLPU-CXUHLZMHSA-N 436.533 4.765 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 14137448 YCYCHCDJJJOFSJ-SNVBAGLBSA-N 442.850 4.723 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 14399195 AVTSCRIGBUOGKI-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21 17178279 NVQSODQYVISYSB-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB O=C(Oc1ccccc1)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1 18066198 OLVTUVGURROYJI-TUACAJSNSA-N 425.484 4.979 0 40 IJAB COc1cccc(CN2CCC(c3ncc(C(=O)Nc4ccc(F)cc4)c(C)n3)CC2)c1 19763889 PQKPHETXGXLPSQ-UHFFFAOYSA-N 434.515 4.565 0 40 IJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20108747 HNVLEOQQWBDMQS-JOCHJYFZSA-N 444.597 4.664 0 40 IJAB CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 26780370 UZTVHCSUSVUYEY-VWLOTQADSA-N 438.656 4.958 0 40 IJAB Cc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)N2CCCCCC2)cc1 27584452 YTWGLEMTSHYQNS-QFIPXVFZSA-N 445.401 4.870 0 40 IJAB CCOc1ccc(-c2nc(CSCC(=O)Nc3ccc4c(c3)OCO4)cs2)cc1 31412415 MWMQPJADZDBXQZ-UHFFFAOYSA-N 428.535 4.809 0 40 IJAB CSc1nnc(CCCNc2nc(C)nc3sc4c(c23)CCC4)n1C1CCCC1 39982745 WOBCQMTYOIVGJY-UHFFFAOYSA-N 428.631 4.962 0 40 IJAB COc1ccc2c(c1)[C@@H](NC(=O)C1CCN(Cc3ccc(Cl)cc3)CC1)CC(C)(C)O2 44855527 UCKVMRVRLLIJOL-QFIPXVFZSA-N 442.987 4.979 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 44855613 XJPNKAZWDHNSLG-GCJKJVERSA-N 442.987 4.979 0 40 IJAB Cc1cccc(C(=O)NC2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c1 57681248 IRQURAXIAWJOKX-UHFFFAOYSA-N 427.548 4.554 0 40 IJAB CCOc1ccc(CN2CCC[C@](Cc3cc(-c4ccccc4)no3)(C(=O)N(C)C)C2)cc1 57775183 QJSXPVFTHKDHME-HHHXNRCGSA-N 447.579 4.653 0 40 IJAB CCCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)c1 59843168 MEIYCZWLRZUVNY-UHFFFAOYSA-N 441.336 4.997 0 40 IJAB CCOc1ccc(CN2CCC(c3ccc(Nc4cccc(C)n4)cn3)CC2)cc1CO 72374331 MADSMBDCJVSGNK-UHFFFAOYSA-N 432.568 4.799 0 40 IJAB COc1ccccc1NC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 77101069 OSCDFHOYUFXDKL-UHFFFAOYSA-N 436.459 4.678 0 40 IJAB Cc1nn(C)c2sc(C(=O)N3c4ccccc4N(Cc4ccccc4)C(=O)C[C@@H]3C)cc12 79025277 GUPDTRNFCVSBQY-INIZCTEOSA-N 444.560 4.915 0 40 IJAB CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)cc1 102758933 GHKRNQYQZXZPOV-CCDWMCETSA-N 442.515 4.917 0 40 IJAB CC[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccc(C)cc1C 219969970 GRTQZBQDJXQWMY-QHCPKHFHSA-N 428.598 4.500 0 40 IJAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222439509 MOZLQABUIVVUTK-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)CCCC2 222923317 UAHNIENJMOHUJI-LJQANCHMSA-N 448.588 4.882 0 40 IJAB O=C(Nc1ccccc1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 223068421 CVUPXDZFZHDCIC-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 223301302 PKSZZCLDTLSOGY-HXUWFJFHSA-N 430.976 4.749 0 40 IJAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1Cc1ccccc1 223306688 IDXYYLMCMHTTHY-GVXSCFBNSA-N 446.620 4.700 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C 223414167 XAFXYZIRYOLWNK-HNNXBMFYSA-N 443.396 4.562 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 223591072 FMCMAYZMQDDJQQ-IBGZPJMESA-N 434.577 4.662 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)ccc1Cl 224133741 XOWVLUQMTRZPKH-LJQANCHMSA-N 430.976 4.525 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224764670 LYJOWFDUGXMHPN-SANMLTNESA-N 444.575 4.539 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 224976060 ITEIOXRITJUWON-QZTJIDSGSA-N 433.017 4.905 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1cccc2ccccc12 225037008 HLHWXVHKCUKZAQ-FQEVSTJZSA-N 432.564 4.725 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccc(F)cc1 225097306 RVJGSOCCBBMQJD-DEOSSOPVSA-N 440.559 4.769 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSc2ccc(Cl)cc2)c1 225494344 QJJQYNNHRLNMIY-QNGOZBTKSA-N 440.952 4.921 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CCO[C@@H](c4cc(Cc5ccccc5F)cc(C)n4)C3)c2c1 257203037 AOIYGRCGLRNJTR-XMMPIXPASA-N 444.510 4.518 0 40 IJAB Cc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C(C)C)ncc3-c3cc(C)no3)CC2)cn1 257324451 WOSVBTIRJRDXFE-WGSAOQKQSA-N 433.556 4.971 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)CCO[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1 257345119 JWVAOALUHCXZOL-RIPRBREISA-N 435.052 4.753 0 40 IJAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)CC2=O)c1 408653199 FHUYUIYZPMKYFN-LJQANCHMSA-N 429.516 4.980 0 40 IJAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OC(C)C)c(OC)c2)S1 408798027 DMPQTJPDDGMRBP-UHFFFAOYSA-N 433.937 4.907 0 40 IJAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2cccc(Cl)c2)CC1 409053179 LUXQDEHQCQHUQN-UHFFFAOYSA-N 425.743 4.815 0 40 IJAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1C 409104488 JAVLPHNUSNXTIB-UHFFFAOYSA-N 442.588 4.883 0 40 IJAB CCOC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)ccc1Cl 409216508 IRSRPFLRDNGLDA-UHFFFAOYSA-N 444.944 4.526 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 409351370 SQENMKDZFHCJQY-FYJGNVAPSA-N 448.500 4.532 0 40 IJAB O=C(CN1CCCO[C@H](c2ccccc2)C1)N1CCc2sccc2[C@@H]1c1ccccc1 591810462 FDTHTLZRXWCMTF-OZXSUGGESA-N 432.589 4.686 0 40 IJAB Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(Cc4ccc(Cl)cc4)CC3)n2)s1 1888918080 ZILAZGCGXFNJMU-UHFFFAOYSA-N 428.989 4.549 0 40 IJAB CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(F)cc23)c2ccccc12 1074503 VTHAIQYYBMVLEX-UHFFFAOYSA-N 426.513 4.688 0 40 IJAB COc1ccc(NC(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)cc1OC 1342670 PPAHZDVKUGXWMO-UHFFFAOYSA-N 445.544 4.969 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1 1380377 PGPVELVARLLHIB-UHFFFAOYSA-N 443.878 4.734 0 40 IJAB CCCOC(=O)c1ccc(NC(=O)c2c(O)n(CCC(C)C)c3ccccc3c2=O)cc1 2273336 JKKMNPQKCQAPRD-UHFFFAOYSA-N 436.508 4.572 0 40 IJAB COc1ccc(/C=C/C(=O)OCCCC(=O)c2ccc(Br)cc2)c(OC)c1 2617022 NGBJUUFSYBAFKW-XYOKQWHBSA-N 433.298 4.686 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(Cl)c(Cl)c1 4109552 FFNNYSVJSMCQKE-UHFFFAOYSA-N 444.318 4.801 0 40 IJAB CCCCCCc1cc2cc(C(N)=O)/c(=N/c3ccc(C(=O)OCC)cc3)oc2cc1O 4177464 ZANJLEOFLHEFDN-PNHLSOANSA-N 436.508 4.769 0 40 IJAB CCCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 4847983 PXNQPVMDHNVDNU-HSZRJFAPSA-N 428.598 4.728 0 40 IJAB CCCO[C@@]1(C)Oc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C)OCO3 5759185 OXWNKSBSYVNVBT-DXHOUVOYSA-N 430.497 4.744 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 6078297 PGHAQIDWGOKIPA-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 6177284 IZDAOJHPIRBIDL-DNVCBOLYSA-N 441.988 4.770 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1 8904184 KXKCRFOAKJAGMF-UHFFFAOYSA-N 426.538 4.702 0 40 IJAB CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4OC)ccc3O)nc2c1 9064917 RHNVUQKMANBRMP-UHFFFAOYSA-N 447.516 4.898 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2oc3ccc(Br)cc3c2C)c1 9127950 REQDWXWWNPCXEU-ZDUSSCGKSA-N 444.281 4.890 0 40 IJAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 9171704 PEPUFRBLLKNCPR-UHFFFAOYSA-N 444.597 4.947 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cccc(C)c1C)S2 9239590 DTMMJUMCBYNLAO-FCHUYYIVSA-N 435.597 4.808 0 40 IJAB OCCn1c(CSc2nc(C(F)(F)F)nc3ccccc23)nc2ccc(Cl)cc21 9464751 PGCMXIREGNUWPF-UHFFFAOYSA-N 438.862 4.936 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2c(oc3ccccc32)c1=O 9752191 KGHBCHPFUMBLSG-UHFFFAOYSA-N 443.912 4.555 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)o1 9783157 PDPHDJKZJMZBBE-UHFFFAOYSA-N 440.550 4.746 0 40 IJAB Cc1nc2ncccc2c(=O)n1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 9823804 JKOCLXRAGPFHCC-UHFFFAOYSA-N 425.275 4.648 0 40 IJAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc(C)c1OC 9892152 UTCKJDZWGCVMQB-UHFFFAOYSA-N 447.516 4.947 0 40 IJAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009707 HKYNIAIILRWIAQ-UHFFFAOYSA-N 426.441 4.820 0 40 IJAB CC1(C)Cc2cc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)ccc2O1 10298800 JZNPLIGUYSJTSH-UHFFFAOYSA-N 438.483 4.984 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 10729376 OZXFJUUWWMMBAP-JTQLQIEISA-N 432.687 4.605 0 40 IJAB Cc1cc(COC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)no1 11518069 LVEQUTZLLUYAGC-UHFFFAOYSA-N 442.450 4.939 0 40 IJAB COc1ccc(Br)c(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 11965610 AGMLSSYOAIBYGC-UHFFFAOYSA-N 432.343 4.920 0 40 IJAB Cc1c(C(=O)NCc2ccco2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12273981 DNYPTQPEQQAMPZ-UHFFFAOYSA-N 433.855 4.560 0 40 IJAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1 12525565 ATLNDGDYSPHLJZ-UHFFFAOYSA-N 446.580 4.589 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(F)c(F)c1)CC2 13041304 AFFUYHSXFZOPLE-QHCPKHFHSA-N 444.503 4.630 0 40 IJAB Cc1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)n2C)cc1 13120737 DGBMMXAQVUAZKD-OAHLLOKOSA-N 437.594 4.712 0 40 IJAB COc1ccc(Cn2nnnc2[C@H](c2cccc(C(F)(F)F)c2)N2CCC(C)CC2)cc1 13561744 KBTZEFZXABBRPD-NRFANRHFSA-N 445.489 4.570 0 40 IJAB CCn1nccc1CN(C)C(=O)c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 13960995 OMGFLNYWGOEUQT-UHFFFAOYSA-N 440.551 4.664 0 40 IJAB O=C([C@@H]1CCCO1)N1CCCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2cccnc2)n1 19294049 IEAZFKILRCUZMF-YADHBBJMSA-N 447.514 4.654 0 40 IJAB O=C(c1cc2cc(F)ccc2[nH]1)N1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1 19376521 YWCVUJYOQHONCT-UHFFFAOYSA-N 441.466 4.925 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1ccc(OC(C)C)cc1)N[C@@H](c1cccnc1OC)C2 19450712 ZIVFWNVGKIVVHI-RCZVLFRGSA-N 434.536 4.871 0 40 IJAB COc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccc(F)cc4)C[C@H]23)c1 19566332 HLXSRKVXXHPVRW-TWJOJJKGSA-N 436.571 4.841 0 40 IJAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)cc1 20480981 RHXGUJANKXQVMN-QFIPXVFZSA-N 428.598 4.749 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(OCCC(C)C)c1 20672496 VQHMSQRMOHCSIZ-XMMPIXPASA-N 449.551 4.940 0 40 IJAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 22246112 YWPPAVXKHDTMAD-VMPITWQZSA-N 436.556 4.805 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2cc(Cl)ccc2C)cc1 22277592 XZCOENDSHNGSRG-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)Cc2csc(COc3ccc(F)cc3)n2)cc1 22980940 SNUUETRXTUCCIB-OAQYLSRUSA-N 426.513 4.776 0 40 IJAB COC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2Cl)c1 24049508 JINQBMLQNZHFQI-UHFFFAOYSA-N 433.085 4.560 0 40 IJAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3n2)cc1 27333057 RJMLLTOUKWBUBI-UHFFFAOYSA-N 441.516 4.910 0 40 IJAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)oc2ccc(F)cc12 27995380 VRWSNPFTBAZTGT-AWEZNQCLSA-N 430.501 4.696 0 40 IJAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 28207148 LYFIUCRVIGZDKF-PMACEKPBSA-N 448.588 4.578 0 40 IJAB NC(=O)c1c(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)sc2c1CCC2 28226975 DUEZPPWVLOPAPJ-UHFFFAOYSA-N 432.501 4.913 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-n3cccc3)n2Cc2ccccc2)cc1Cl 28534770 AGDZCHYEFZKPLU-UHFFFAOYSA-N 437.956 4.810 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc(-c3ccco3)nc21 29771009 DFQRSCRFMFYWNR-UHFFFAOYSA-N 429.480 4.651 0 40 IJAB Cc1nc(COc2ccc(/C=C/C(=O)N3CCN(C)C[C@H]3c3ccccc3)cc2)cs1 30030621 HSPQIWDXEHBTMZ-MURVUTHMSA-N 433.577 4.559 0 40 IJAB Cc1cc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC2)nc2ccccc12 31808261 ZYZOXCYASVNWOB-QHCPKHFHSA-N 434.927 4.626 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccc(C(F)(F)F)c1 32611774 MBGUIWSGPMREIT-UHFFFAOYSA-N 436.459 4.723 0 40 IJAB Cc1cc(=O)c(C(=O)N(C)Cc2ccc(Cl)s2)nn1-c1ccccc1C(F)(F)F 32744486 YDCYMAMXTXLKQF-UHFFFAOYSA-N 441.862 4.547 0 40 IJAB Cc1ccc(C(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)cc1NS(C)(=O)=O 32760787 HFXTVQHWLRIDPX-UHFFFAOYSA-N 449.985 4.628 0 40 IJAB Cc1c(NC(=O)CCS[C@H](C)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 32778745 CIZRFRHGOGDILH-MRXNPFEDSA-N 429.973 4.961 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCCn3cnc4c(C)cccc4c3=O)sc2C)cc1 32847799 HQTXCTHGMBIAPV-UHFFFAOYSA-N 448.548 4.564 0 40 IJAB O=C(NCc1ccccc1Cn1ccnc1)c1cn(-c2ccccc2)nc1-c1ccccc1 32855871 YBYNANXCIMYOOC-UHFFFAOYSA-N 433.515 4.714 0 40 IJAB C[C@H](NC(=O)C(C)(C)C)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 32902048 OUIPJXWUMGURFX-YJBOKZPZSA-N 425.960 4.620 0 40 IJAB CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCCCCC2)C1=O 33880372 MJVVAXZYZODXED-QNGOZBTKSA-N 438.549 4.677 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1 34795451 CUMAVFGGPFMLRT-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CC(C)(C)OC(=O)N1CCC(Oc2ccccc2)(C(=O)Nc2cc(F)cc(F)c2)CC1 40155160 ALUZGBRGROCODH-UHFFFAOYSA-N 432.467 4.752 0 40 IJAB CCSc1ncc(Cl)c(C(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(C)cc2C)n1 41157965 CACKPTVZTQPZQQ-QGZVFWFLSA-N 434.993 4.642 0 40 IJAB CN(CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)[C@H](c1ccccc1)c1ccccn1 48275736 JMRCVNLLTVWFFX-SANWMBSTSA-N 434.584 4.587 0 40 IJAB CC(C)(C)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1 56945370 NLWXSPAQWDSMOH-DEOSSOPVSA-N 431.580 4.870 0 40 IJAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)c1 57492164 YLELTFSMZPBJSD-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB CC(C)[C@H](NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987051 OIUJAVHRALERIV-SANMLTNESA-N 446.547 4.909 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CC[C@@H](c4cc(Cc5cccc(F)c5)cc(C)n4)C3)c2c1 72374824 MVEPGXGLRFZUAS-HXUWFJFHSA-N 428.511 4.934 0 40 IJAB CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@@H](C)Cn4cccn4)C3)noc2n1 72390259 VTTDNAGMQOFWOO-LSDHHAIUSA-N 449.477 4.604 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCCC[C@H]1c1nc2ccccc2o1 79111224 IXHGEIZFJPZCPW-FQEVSTJZSA-N 428.492 4.567 0 40 IJAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@@H]4c2ccc(C)o2)cc1 85879854 NTHXEBXJZSNKIR-MRXNPFEDSA-N 432.428 4.820 0 40 IJAB biogenic CC[C@@H]1CN(C(=O)c2cccnc2Sc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C 89948611 QOLZEBCLOGXWPJ-YLJYHZDGSA-N 441.597 4.998 0 40 IJAB C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F 95430416 YOAXKCCPGHNSNS-MUIFIZLQSA-N 426.479 4.713 0 40 IJAB O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1)c1cccc(O)c1 95946745 INWQOABRXHGLPO-CSZKYDFKSA-N 446.459 4.558 0 40 IJAB CC(C)(C)[C@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C4[C@H]5CCCC[C@H]45)C3)cc2N1 100146314 NNJDOJYTQQESEV-WBOSRHFRSA-N 438.538 4.969 0 40 IJAB CCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(Cl)ccc21 100873359 UOZBKGBXXWEWQW-UZYVYHOESA-N 439.762 4.896 0 40 IJAB COc1c(Cl)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)O[C@H]1CCC[C@H](C)C1 101107649 SFKBXQJNPAPIKF-SVKFGRERSA-N 427.328 4.752 0 40 IJAB C[C@@H](NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)[C@@H]1C[C@H]2CC[C@H]1C2 102640485 ODIIVLYKLUMYRF-OHFALNGGSA-N 428.458 4.970 0 40 IJAB CCc1ccc(OCC(=O)NCCSCc2ccccc2F)c(Br)c1 218864726 ZZKHYEPLRZXJJD-UHFFFAOYSA-N 426.351 4.579 0 40 IJAB CCc1ccccc1NC(=O)[C@@H](CC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220691366 CZZLHFPGBUKFPQ-GOSISDBHSA-N 429.369 4.739 0 40 IJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(N2CCCCS2(=O)=O)cc1 222580740 UAKXIIBFLQZHAJ-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C 223449659 MNUPQQHHHRORHB-KRWDZBQOSA-N 428.579 4.965 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(C)cc1 223827694 LVHNWNJGUWQQNA-IBGZPJMESA-N 430.976 4.751 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(F)cc1 224064918 LTGJSURMILVRNZ-AREMUKBSSA-N 446.566 4.843 0 40 IJAB CCN(c1ccc(C(=O)NCCSC2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224359167 JNGAKOCUZUMLFK-UHFFFAOYSA-N 446.638 4.698 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 224397086 WBJHRPWXXPQPFB-HSZRJFAPSA-N 440.559 4.688 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O 224560573 UMSWYKQDZFLBGA-IBGZPJMESA-N 428.598 4.757 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 224658877 QMCOEVWHJYNRTF-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 224964668 HRKOLLTWWDDMCK-QHCPKHFHSA-N 445.003 4.649 0 40 IJAB Cc1cc(NC(=S)NCCCc2ccc(OC(C)C)cc2)ccc1N1CCCC1=O 225569758 YSVWVMOHVCEIDH-UHFFFAOYSA-N 425.598 4.828 0 40 IJAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CCCCC3)n2)C1 226008768 JPRIVUIJAHUHNY-OALUTQOASA-N 444.693 4.958 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1 250407896 SCHFDWPSRAVRJA-DUVNUKRYSA-N 437.487 4.568 0 40 IJAB Cc1ccc2scc(CC(=O)N3C[C@@H](c4ccccc4)[C@@]4(CCCCC(=O)N4)C3)c2c1 257226717 FLVJCCBMJNERQH-BKMJKUGQSA-N 432.589 4.807 0 40 IJAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@H](Cc2cncc3ccccc23)CC1 257271807 MZWGVLJEUOFFSY-QFIPXVFZSA-N 443.591 4.552 0 40 IJAB O=C1O[C@@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)C2)CN1Cc1ccc(F)cc1 257284893 PETBCELUGHCVRE-HSZRJFAPSA-N 442.918 4.524 0 40 IJAB Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2)O3)c1 257289582 PZHHRUVJPDJWNO-MUUNZHRXSA-N 443.543 4.701 0 40 IJAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1C 260910212 CHXKDMWUUMETIG-HUVFLSCGSA-N 432.593 4.856 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409025430 UURRALVCPFUXQO-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB NC(=O)NCc1ccc(NC(=O)[C@H](Oc2cc(Cl)ccc2Cl)c2ccccc2)cc1 592752024 LSDJDZSUNVKEMI-HXUWFJFHSA-N 444.318 4.921 0 40 IJAB COc1ccccc1OCC(=O)N1CCCCCOc2ccccc2Oc2ncccc2C1 643566112 PFMNWBSYRJJBQW-UHFFFAOYSA-N 448.519 4.853 0 40 IJAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)Cc1ccc(F)cc1 643584707 VGGUOERVRDCNPL-HSZRJFAPSA-N 440.559 4.556 0 40 IJAB Cc1nc(C(=O)N2CCC[C@@]23CN(c2ccc(F)cc2)C(C)(C)C3)c(C(F)(F)F)o1 2037988577 XCQBVMNLYRBUSZ-HXUWFJFHSA-N 425.426 4.805 0 40 IJAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2ccccc2)c(C(=O)OC)c1C 871335 GQXSDFMYGRJRKF-UHFFFAOYSA-N 438.505 4.746 0 40 IJAB CCOc1ccc(-c2nnn([C@H](C)C(=O)N3c4ccccc4CCc4ccccc43)n2)cc1 932081 FKPRRJSHJJKKOO-GOSISDBHSA-N 439.519 4.763 0 40 IJAB O=S(=O)(c1cccc(Cl)c1)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363591 BPHQYMNHRIMNFD-AWEZNQCLSA-N 438.336 4.612 0 40 IJAB CCN(CC)C(=O)CSc1nc2c(c(=O)n1CC)C1(CCCCC1)Cc1ccccc1-2 2246648 YSYJXOPOIKTEID-UHFFFAOYSA-N 439.625 4.649 0 40 IJAB C[C@@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 2439616 MPSWTRHJCGBBMX-AWEZNQCLSA-N 434.546 4.670 0 40 IJAB COc1cccc([C@@H](CC(=O)Nc2nc3ccccc3s2)NC(=O)c2ccccc2)c1 2751132 NLEYXIJKUJONNK-HXUWFJFHSA-N 431.517 4.805 0 40 IJAB Cc1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(C)c1 3070981 VHLXMNVPKZZQAV-KRWDZBQOSA-N 444.815 4.645 0 40 IJAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)c2C1 3279942 SKGRGGQHBKNPHW-AWEZNQCLSA-N 440.446 4.757 0 40 IJAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C2=O 3280569 UVQLZGFGPPUDBI-OVWNDWIMSA-N 446.762 4.722 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)COc2c(C)cccc2C)cc1OCCC 8867457 JBNPONDTCFUZSG-UHFFFAOYSA-N 439.512 4.949 0 40 IJAB COC(=O)c1ccc(NC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1 8916689 RUPIDKPTOXJGAP-UHFFFAOYSA-N 427.913 4.770 0 40 IJAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N3CCc4ccccc4C3)[nH]c(=O)c12 8939064 AIALNIVXMUTOMR-AWEZNQCLSA-N 441.622 4.559 0 40 IJAB COc1ccc2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1 9009951 ORKOGTUZWLOECD-UHFFFAOYSA-N 444.681 4.815 0 40 IJAB O=C(COC(=O)c1cccc(NC(=O)c2ccccc2)c1)c1ccc(Br)cc1 9261825 QOHMOXNWEQJBNN-UHFFFAOYSA-N 438.277 4.741 0 40 IJAB O=c1cc(CSc2nnc(Nc3ccccc3F)s2)nc2sc3ccccc3n12 9315313 CCIRRXMVLWJLLU-UHFFFAOYSA-N 441.538 4.936 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 9480012 UBAWOGNUVBMMFA-LMKMVOKYSA-N 441.572 4.582 0 40 IJAB O=C(COc1cccc2ccccc12)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9903878 JIFDDTJEQVKIMZ-UHFFFAOYSA-N 432.501 4.658 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1[nH]c(C)c(C(C)=O)c1C)CC2 10220028 CJVZOJSVFGTEBU-HSZRJFAPSA-N 438.549 4.701 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccccc1F 12390152 MMLRHOWAAFTLDI-UHFFFAOYSA-N 444.528 4.748 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)c1C 12623613 VBHZTIVJUOPRTG-CALCHBBNSA-N 435.593 4.599 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 12637054 HDHARMTWFCVZIO-QFIPXVFZSA-N 434.565 4.602 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 12928436 GQSBFGGRISSNBA-UHFFFAOYSA-N 446.981 4.709 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1c(C)cccc1C)CC2 12989446 XXNYTYCWHSDGKE-RUZDIDTESA-N 436.577 4.968 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)N(CCC(C)C)C(=O)N[C@H]1c1cccc(F)c1 13062760 WIHLASJBSWMHOO-QFIPXVFZSA-N 425.504 4.859 0 40 IJAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2CC)cc1 13871653 QLNHBKCMOYOULY-ZWKOTPCHSA-N 438.597 4.970 0 40 IJAB O=C(OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)c1ccncc1 13930316 BGUTUKRSDITNHZ-RUZDIDTESA-N 435.483 4.770 0 40 IJAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2ccc(F)cc2)cc1OC 14738041 CLYNAVLPRXWFRM-LJQANCHMSA-N 440.496 4.661 0 40 IJAB COc1ccccc1OCCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 15381291 CHDXEGPZQSYPJM-UHFFFAOYSA-N 429.472 4.586 0 40 IJAB COc1cc(CNC(=O)c2sc(-c3cccc(Cl)c3)nc2C)cc(OC)c1OC 15833729 OAQTXSCGSJGIEZ-UHFFFAOYSA-N 432.929 4.728 0 40 IJAB O=C(c1ccccc1)N1CCO[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19692940 HYCKDVXJJYUVLD-QFIPXVFZSA-N 426.438 4.905 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCCN2CC1CCOCC1 19706195 LVYNUXCFOFISDZ-HSZRJFAPSA-N 440.632 4.598 0 40 IJAB CCN(CC)[C@H]1C[C@@H](c2ccc(NC(=O)Cn3nnc4ccccc43)cc2)O[C@@H](C(C)C)C1 19711869 VXQFEUXHTFHCEH-SDUSCBPUSA-N 449.599 4.657 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)C2CCCC2)nc2c1CCC(=O)N2CCCc1ccccc1 19740717 VWYWMRQHENFHQW-QHCPKHFHSA-N 446.595 4.551 0 40 IJAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCCCN2C(=O)c2ccc(F)cc2)nc1C 19754102 HDXYMWZRQBSVKQ-NRFANRHFSA-N 448.498 4.552 0 40 IJAB Cc1cc(C)c(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c(C)c1 20063438 MBOCPNCCYCIABB-UHFFFAOYSA-N 432.545 4.790 0 40 IJAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1=O 20213504 QSVKEBOWBBKWLO-HNNXBMFYSA-N 426.929 4.527 0 40 IJAB CCc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1 21156695 LFNQQEQXPIUVDL-UHFFFAOYSA-N 428.492 4.788 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(N2CCOCC2)c1 22636670 VIXFVHHPLXKDSN-UHFFFAOYSA-N 439.899 4.647 0 40 IJAB CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608543 MHWXEHGFSDASMU-UHFFFAOYSA-N 434.989 4.644 0 40 IJAB Cc1cccc(Cc2cnc(NC(=O)[C@H]3CCCN(C(=O)c4ccco4)C3)s2)c1Cl 26041202 SXHMJRQKOCUTOS-INIZCTEOSA-N 443.956 4.780 0 40 IJAB Cc1noc(C)c1CSc1ncccc1C(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 27680670 QMKWLIKCYYKZBP-OAHLLOKOSA-N 433.537 4.655 0 40 IJAB O=C(COc1ccc(Br)cc1F)N1CCC[C@H](c2nc3ccccc3o2)C1 31129091 FTKCYKLYUFONFN-ZDUSSCGKSA-N 433.277 4.514 0 40 IJAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4ccccc4F)ccc3C)nc2c1 33068109 AOFPWTQTHBWRJZ-UHFFFAOYSA-N 432.455 4.673 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 33622820 ZCHYSEOERAJZJA-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB C[C@H]1CCCCN1C[C@]1(C)COc2c(Br)cc(Br)cc2C1=O 35193462 LPOZMPDPRTXQTO-APPDUMDISA-N 431.168 4.667 0 40 IJAB Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)(F)F)cc(-c4cnn(C)c4C)nc32)c1C 36614368 HAOIABCNTXHGCI-UHFFFAOYSA-N 445.470 4.788 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1cccc(Cl)c1 36785780 KVTPHWFDJKHBOU-FQEVSTJZSA-N 427.957 4.655 0 40 IJAB CCC[C@@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1 43024003 MTJHLONVHHPNSI-LJQANCHMSA-N 434.544 4.950 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(-c2ccccc2)cc1 58325056 ZPHQPIXEADDMMV-UHFFFAOYSA-N 434.561 4.587 0 40 IJAB Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c(C)[nH]c5ccccc45)[C@@H]3C2=O)c1 97954481 JLBMDPCAVYQBTR-GVAUOCQISA-N 437.499 4.836 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1 222492159 KSFVLEDKOPVMFH-CQSZACIVSA-N 425.381 4.639 0 40 IJAB C[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccc2c(c1)OCCO2 222699897 FROXTEYCYOIWFJ-CQSZACIVSA-N 448.357 4.774 0 40 IJAB CCCCc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)CC3)cc1 223102116 IENPNNLPTTXVSV-UHFFFAOYSA-N 425.326 4.915 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCCCCC1 223188232 SHLDACMHUJOFEZ-IBGZPJMESA-N 440.609 4.539 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223541566 PRWYOKLEDWFBEZ-NRFANRHFSA-N 430.614 4.831 0 40 IJAB CCCSc1nnc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)s1 223612681 ANSBMCMTYKVJAF-UHFFFAOYSA-N 428.986 4.683 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)S(C)(=O)=O 223681430 QVLJARRTCATLML-UHFFFAOYSA-N 442.924 4.953 0 40 IJAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 224032915 YFWJGXRZXNHKCT-QHCPKHFHSA-N 426.626 4.853 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)CC(C)(C)C)c2)CC1 224107847 YLFOBNJTAIGTIH-UHFFFAOYSA-N 429.026 4.705 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 224142661 DBSZMRINXGBVCJ-OAQYLSRUSA-N 428.960 4.585 0 40 IJAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1OCC 224260104 RRCUKGSFPVOYQW-QGZVFWFLSA-N 435.586 4.964 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl 224393519 XPFMMHDRHODYEE-LJQANCHMSA-N 425.331 4.619 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c(C)c1 224670725 KZZBTBIUWKISNI-LJQANCHMSA-N 442.987 4.812 0 40 IJAB CN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(Br)cc1 224733415 GDTCPYRGTVAWMN-UHFFFAOYSA-N 432.339 4.853 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 224869358 FILHMMGMSMDVDV-KRWDZBQOSA-N 434.939 4.582 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCOc1ccccc1 224994577 AEDMWFBQVDXLRE-JOCHJYFZSA-N 436.596 4.754 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 225151654 ULWKCCSIQRXAFW-IBGZPJMESA-N 442.600 4.925 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 225155472 JBQYSRDIUCBHNW-QFIPXVFZSA-N 430.976 4.669 0 40 IJAB C[C@H](NC(=S)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225957838 QYLNUTAMFQXNIK-SFHVURJKSA-N 444.608 4.645 0 40 IJAB CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1sc(-c2ccc(F)cc2)nc1C 257286452 PLQGYZOFUNWLRU-CMCWBKRRSA-N 441.572 4.652 0 40 IJAB COc1ccc(OC)c([C@H]2CCCN2c2ncc(C(=O)O)c(CCCc3ccccc3)n2)c1 257312523 UOIWNLPDDDRJKD-HSZRJFAPSA-N 447.535 4.709 0 40 IJAB Cc1cc(C(F)F)n(CC(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)n1 257313511 USWWNVSMBFQQCU-GOSISDBHSA-N 432.446 4.601 0 40 IJAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 408654260 KHVLMGCMHPNVQJ-SNHGZMDHSA-N 445.437 4.732 0 40 IJAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cccc(C)c3)n2)c1 408698656 QZCOJZRQGHMDQH-UHFFFAOYSA-N 432.455 4.651 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409212632 RCLCZPMERKPGGP-DEDYPNTBSA-N 443.496 4.784 0 40 IJAB CCc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409393966 ZOJVMGRSTGVPHI-HNNXBMFYSA-N 441.380 4.595 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3[C@H](C)Cc4cc(F)ccc4[C@H]3C)o2)cc1 538795306 UGRDEOJNPVRMGZ-ZIAGYGMSSA-N 427.501 4.511 0 40 IJAB CC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(N2C(=O)NC(C)(C)C2=O)c1 568176575 XUEVXLRKAJKRED-UHFFFAOYSA-N 447.457 4.748 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 823760 CZGCRRJTGOPIMW-UHFFFAOYSA-N 427.330 4.659 0 40 IJAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C(C)=O)cc1 851938 IWGCECKTDFMAKX-UHFFFAOYSA-N 427.092 4.675 0 40 IJAB COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(C)cc2)c1C 871990 LGEWLKKCOYDGRZ-UHFFFAOYSA-N 426.469 4.795 0 40 IJAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1 1339098 UQMFSSFHRPVISF-QHCPKHFHSA-N 435.499 4.646 0 40 IJAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 3018775 UYPPQVXIBQXKQU-ZRDDSIGQSA-N 430.301 4.590 0 40 IJAB biogenic CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1 3288588 SUKWRYQWHSYEFF-UHFFFAOYSA-N 426.516 4.892 0 40 IJAB O=c1c2c3c(sc2nc(SCc2cn4cccnc4n2)n1C1CCCC1)CCCC3 3307192 RJZVNDNWIZKZNJ-UHFFFAOYSA-N 437.594 4.787 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n1C 3407066 OEAVJDJBPVFFCV-UHFFFAOYSA-N 446.576 4.814 0 40 IJAB COc1cccc(Nc2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)s2)c1 3439292 GNUCPTJZZYLGMM-SFHVURJKSA-N 426.567 4.576 0 40 IJAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNC(C)(C)C)cc12 3628275 QWRBDZAGQWEUKN-FQEVSTJZSA-N 438.568 4.552 0 40 IJAB O=C1Nc2cc(Cl)ccc2N=C[C@H]1NC(=O)[C@H](c1ccccc1)c1ccccc1Cl 5722856 MQLJQWXJBSGWQS-NHCUHLMSSA-N 438.314 4.965 0 40 IJAB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F 8881453 XIZHBEWVGGJLOQ-UHFFFAOYSA-N 433.835 4.885 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2)N1Cc1cccnc1 8995845 YUZVPGIAPCPJED-FQEVSTJZSA-N 447.288 4.696 0 40 IJAB Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3)c(=O)n1Cc1ccc(Cl)cc1)n2C 9153633 BPKCINGRRUXQMN-UHFFFAOYSA-N 429.907 4.654 0 40 IJAB COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2snnc2C)cc1Cl 9250899 HLMRCHMDSDEMPM-UHFFFAOYSA-N 427.869 4.738 0 40 IJAB CCOc1ccc2nc(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)[nH]c2c1 9466409 ZAKAEQRGHQAUOO-ZDUSSCGKSA-N 426.567 4.883 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(C)cs3)cc2)cc1 9508311 NBJNPJQKKIIDBA-UHFFFAOYSA-N 427.551 4.833 0 40 IJAB Cc1cc(NC(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)no1 9562835 JSPXIQRFLKXWAW-UHFFFAOYSA-N 431.279 4.857 0 40 IJAB Brc1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1 9576259 JOCNOARHTDNZFJ-UHFFFAOYSA-N 426.299 4.676 0 40 IJAB O=C(COc1ccc(Br)cc1)Nc1ccc(-c2cn3ccsc3n2)cc1 9715736 GXZOFVVTMZDQRD-UHFFFAOYSA-N 428.311 4.843 0 40 IJAB CC(=O)c1cccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)c1 9784888 LYTHKHZREDNLSM-UHFFFAOYSA-N 428.901 4.824 0 40 IJAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 10042013 GJEGDJLXAVWWNH-NTEUORMPSA-N 442.924 4.801 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(OC(C)C)c3)cc2)cc1 10112629 MTOXYZJCIJALEA-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC(=O)NCc1ccccc1 12546537 WUDCBCORWGEOSQ-UHFFFAOYSA-N 442.544 4.862 0 40 IJAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2C)cc1 12636642 AFRNLMXDTINZPC-QHCPKHFHSA-N 448.592 4.856 0 40 IJAB COc1cc(CN(C)C(=O)c2ccccc2NC(=O)c2cccs2)ccc1OC(F)F 12755020 CXEOYKSAHZWZQH-UHFFFAOYSA-N 446.475 4.883 0 40 IJAB COc1ccc(Cl)cc1-c1nn(CN2CCC(C(=O)c3ccccc3)CC2)c(=S)[nH]1 12924465 MNANNTMMIUKSMQ-UHFFFAOYSA-N 442.972 4.822 0 40 IJAB CCn1c(-c2ccc(Cl)cc2)nn(CN2CCc3cc(OC)c(OC)cc3C2)c1=S 13071208 SLCZBBUIETXUIC-UHFFFAOYSA-N 444.988 4.787 0 40 IJAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(c2)CCC3)c1 13112432 RAENERMQBGSHLO-KRWDZBQOSA-N 433.529 4.534 0 40 IJAB COc1cc(-c2nc(CCNC(=O)c3ccc4ccccc4c3)cs2)cc(OC)c1OC 13607142 GNESRACSUWUBBM-UHFFFAOYSA-N 448.544 4.962 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715242 PVGZXBVUZMVCGD-QFIPXVFZSA-N 442.512 4.801 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 13946201 LHDFNBRVHRARQD-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2Cl)ccc1C 14154629 QZNALBFZNHYXIB-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)n2)cc1OC 14272490 CWQOAVNSNBMSQT-UHFFFAOYSA-N 442.390 4.645 0 40 IJAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2ccccn2)c2ccccc2)o1 15935955 WTSANYLHKUWERP-XMMPIXPASA-N 425.488 4.688 0 40 IJAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 15947160 VZQGYLZXDXEXJU-LJQANCHMSA-N 439.562 4.836 0 40 IJAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1 17096616 DFWLSXSSFHORKV-UHFFFAOYSA-N 429.549 4.727 0 40 IJAB C[C@@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1ccnc1 19455220 DQTZUCQUHHYDDA-LSDHHAIUSA-N 449.502 4.778 0 40 IJAB COc1ccccc1C(=O)N1CC[C@@](Cc2ccc(-c3ccsc3)cc2)(C(=O)N(C)C)C1 19580188 AWGDSFDRZPRRFZ-SANMLTNESA-N 448.588 4.587 0 40 IJAB COc1cccc(CNC(=O)c2cnc([C@@H]3CCCCN3Cc3ccccc3C)nc2C)c1 19764617 MQFCABMSMPQBON-VWLOTQADSA-N 444.579 4.759 0 40 IJAB COc1cccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)c1 19819705 AZPOPMOLYVUEQG-UHFFFAOYSA-N 435.574 4.677 0 40 IJAB COc1cccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)c1 20193497 ARWLDVFFXYMIPI-XMMPIXPASA-N 449.620 4.963 0 40 IJAB Cc1ccc(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 20493606 WZXDXQGKMWNAPS-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 20633341 BFEOLNLTBXODTE-LJQANCHMSA-N 432.307 4.822 0 40 IJAB Cc1ccc(-n2c(C)nc3ccc(NC(=O)[C@H](C)Oc4cccc(F)c4)cc3c2=O)cc1 22497681 NNYJYHGSDQSIPY-INIZCTEOSA-N 431.467 4.548 0 40 IJAB O=C(NCc1ccc(Cl)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 22519454 JKODVFSMVSMPSG-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 22528290 IIDVFXKZSYWHOJ-UHFFFAOYSA-N 437.565 4.751 0 40 IJAB CCOc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)ccc1Br 27824883 MGGBDJHUZPWHPZ-UHFFFAOYSA-N 442.718 4.817 0 40 IJAB CCn1c(=O)c2ccccc2n2c(COc3ccc(-c4ccccc4)cc3Cl)nnc12 29268156 MSTZYMQMLOFMCU-UHFFFAOYSA-N 430.895 4.964 0 40 IJAB Cc1cccc(COc2cccc(C(=O)N3CCC(C(=O)NCc4ccccc4)CC3)c2)c1 30911248 OMHHSIBQTDKKBW-UHFFFAOYSA-N 442.559 4.743 0 40 IJAB COc1cccc([C@@H]2CCCN2C(=O)CSc2nncn2-c2ccc(C(C)C)cc2)c1 32752690 QLESXQWJASOROW-QFIPXVFZSA-N 436.581 4.855 0 40 IJAB COc1ccc(NC(=O)c2cc(Br)ccc2F)cc1OCc1cccnc1 32832237 FARDVLSJUICFCM-UHFFFAOYSA-N 431.261 4.823 0 40 IJAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3)C2=O)o1 33721756 VDKPRDHINXMPNY-FYJGNVAPSA-N 449.484 4.882 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)N1c2ccnn2[C@@H](C(F)(F)F)C[C@@H]1C1CC1 36613808 SBYXPHWQQAFCJT-UKRRQHHQSA-N 434.245 4.888 0 40 IJAB O=C(CCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)s1 36648633 ZTWCLSPGUSILCD-UHFFFAOYSA-N 445.894 4.517 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39753461 WXFJUWKXMUQZNQ-UHFFFAOYSA-N 427.976 4.719 0 40 IJAB Cc1cccc(-n2c(SCC(=O)NCCCc3ccccc3)nc3ccsc3c2=O)c1 57487450 PKERETZRHRGTHB-UHFFFAOYSA-N 449.601 4.597 0 40 IJAB CSc1cccc(NC(=O)CSc2ncnc3nc(N4CCCCC4)sc23)c1 64944017 JNSUIAVCZHNICC-UHFFFAOYSA-N 431.612 4.529 0 40 IJAB O=c1c2ccccc2c(-c2nc(-c3ccccc3)no2)nn1-c1cccc(Br)c1 64949944 KJYYMJWQJJKXGM-UHFFFAOYSA-N 445.276 4.865 0 40 IJAB CN1c2cc(Cl)ccc2-c2nc(SCc3cc(F)ccc3F)ncc2S1(=O)=O 67260223 OHOUTRATFHYDST-UHFFFAOYSA-N 439.896 4.506 0 40 IJAB C[C@H](NC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccc(Cl)cc1 68885878 QPOGQVJEZOHQLZ-NSHDSACASA-N 425.790 4.721 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CC[C@H](c4cc(Cc5cccc(F)c5)cc(C)n4)C3)c2c1 72374823 MVEPGXGLRFZUAS-FQEVSTJZSA-N 428.511 4.934 0 40 IJAB CC(C)CN1CCC(N[C@H]2C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)CC1 95982933 XMFTYNOZDDAUHA-NVQXNPDNSA-N 443.632 4.600 0 40 IJAB COCCN(C)c1nc(C2CCN(Cc3ccsc3)CC2)cc2c1ncn2C(C)C 96100026 QMXMCMWORBZVPN-UHFFFAOYSA-N 427.618 4.536 0 40 IJAB OC1(c2cccnc2)[C@H]2CCC[C@H]1CN(Cc1ccc(OCc3ccccc3F)cc1)C2 100148616 IIXDYSLRWDMYSA-ZEQRLZLVSA-N 432.539 4.919 0 40 IJAB Cc1cc(-c2cnc(C(C)C)nc2[C@H]2CC[C@H](CNC(=O)CCc3ccno3)CC2)on1 100743856 JZYMDAIZAWVZBN-HDICACEKSA-N 437.544 4.574 0 40 IJAB CN(c1ccc2sc(C(=O)Nc3cccc(Cl)c3Cl)cc2c1)S(C)(=O)=O 223072088 WBHQHMOHIWXUSN-UHFFFAOYSA-N 429.350 4.856 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 223144814 BUPXIGTXRRMYFP-SFHVURJKSA-N 433.017 4.907 0 40 IJAB OCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 223594010 ZNKUDINNLMLJRT-MOPGFXCFSA-N 434.348 4.613 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 223906496 IIHDNIMULHODKY-INIZCTEOSA-N 437.367 4.706 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224033481 BHPRQTXVMBAFQO-INIZCTEOSA-N 428.941 4.940 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224997020 YORHAOQDHNGUCE-QFIPXVFZSA-N 436.596 4.591 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC(C)C)c1 225659683 ZRJODFHCRSHNLA-FQEVSTJZSA-N 438.612 4.867 0 40 IJAB CC(C)Oc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1 225826168 LDGVBILGCUOYDI-UHFFFAOYSA-N 447.358 4.773 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)[nH]n1 257239175 HOFQODYXSRRHEZ-INIZCTEOSA-N 426.948 4.959 0 40 IJAB O=C(O)c1cnc(N2CCCC[C@H]2CCc2ccccc2)nc1COc1ccc(F)cc1 257260239 LBXQNAXXLHBCPA-FQEVSTJZSA-N 435.499 4.885 0 40 IJAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@@H](O)CC)n1 257321381 WBKVBQNFIHBTRA-SFHVURJKSA-N 428.916 4.667 0 40 IJAB CCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1NC(=O)c1ccccc1F 408556658 IXSRNTXGTGNEGN-MRXNPFEDSA-N 442.512 4.516 0 40 IJAB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657531 NAJBJQZANIMNJB-AGYDLCDTSA-N 434.322 4.780 0 40 IJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 408678300 FDUCGGKVXKGWJP-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(CO[C@H]4CCC[C@H](C)C4)c3)CC2=O)cc1 1125571701 QAQUWKMRGRJBHO-NRYAXDJKSA-N 436.552 4.782 0 40 IJAB CC(C)n1c(CNC(=O)CC2(N3Cc4ccccc4C3=O)CCCCC2)nc2ccccc21 1565524437 MLNXRJPODFXPSS-UHFFFAOYSA-N 444.579 4.982 0 40 IJAB CC(C)OC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CC[C@H](C)C2 650177 CAJLJXBJPMKUGL-ZDUSSCGKSA-N 425.506 4.797 0 40 IJAB Cc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 878933 KUARZQGOANDSBB-NRFANRHFSA-N 439.556 4.662 0 40 IJAB CCc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 929535 FRHRHIKCFQOZPN-CYBMUJFWSA-N 437.594 4.757 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccc(F)cc3)cc2c1 1327220 GYZDMTJLGIXUOW-UHFFFAOYSA-N 430.483 4.859 0 40 IJAB CC[C@@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2c(F)cccc2Cl)C1=O 1328841 SSMVXRYBCJEAAF-FQEVSTJZSA-N 441.890 4.685 0 40 IJAB CCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2113097 QPQODSBJPMOIPP-HXUWFJFHSA-N 447.487 4.735 0 40 IJAB biogenic Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c4cc23)cc1 2127265 FQXANBXAVSUPGI-DEOSSOPVSA-N 447.487 4.591 0 40 IJAB biogenic CCOc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O 2438823 ICYWEZGYVFSUJW-QFIPXVFZSA-N 445.471 4.853 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(F)cc3s2)cc1 2651407 DZLZANCNPNRJGF-UHFFFAOYSA-N 441.509 4.513 0 40 IJAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Br)cc3F)n2)cc1 3350495 WRHUPEHVMVJXAD-UHFFFAOYSA-N 435.322 4.667 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1Cc1ccco1 3422598 OEUPYSBMGCEOJC-QGZVFWFLSA-N 448.548 4.565 0 40 IJAB O[C@H](CN1CCCCC1)c1ccc(CCc2ccc([C@H](O)CN3CCCCC3)cc2)cc1 4808231 CAOKTYHUSOPPND-VSGBNLITSA-N 436.640 4.510 0 40 IJAB COc1ccc(OC)c(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)c1 6136545 AAMMGOLNZKDJHK-UHFFFAOYSA-N 449.326 4.961 0 40 IJAB CCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O 6149820 LJPIMRNYTQJYHO-UHFFFAOYSA-N 429.611 4.665 0 40 IJAB Cc1ccccc1OCc1n[nH]c(SCC(=O)N[C@@H](C)c2cccc3ccccc23)n1 8723731 GMKVVSIZVCSBND-KRWDZBQOSA-N 432.549 4.815 0 40 IJAB Cc1cccc(NC(=O)Nc2nc(C)c(C(=O)NCCc3c[nH]c4ccccc34)s2)c1 8771218 UDMZPHZIDUIKGD-UHFFFAOYSA-N 433.537 4.858 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1Cl 8961068 WNTROCMBPDBUEM-UHFFFAOYSA-N 428.897 4.832 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cc(C)ccc1C)S2 9197963 VDZSVGNDWJADFI-RTBURBONSA-N 427.961 4.509 0 40 IJAB O=C1S/C(=C\c2ccccc2Cl)C(=O)N1CC(=O)N1CCCC[C@H]1c1cccnc1 9348787 KSZBMXRURBDOQR-IZILLXMLSA-N 441.940 4.525 0 40 IJAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc2ccccc2c1 9409840 KWVSTTNBOLYHBJ-UHFFFAOYSA-N 427.913 4.754 0 40 IJAB COc1cccc(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)c1 9599601 HBOCKVWOTVTNHR-UHFFFAOYSA-N 438.549 4.547 0 40 IJAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3)nc12 10187665 HJSQYGFEXRNXPJ-SDNWHVSQSA-N 431.517 4.955 0 40 IJAB COc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1N1CCCCC1=O 10221006 IPEFBRZUBPTZAE-UHFFFAOYSA-N 437.721 4.880 0 40 IJAB O=S(=O)(Nc1cccc([C@@H]2OC[C@H](COc3ccc(Cl)cc3)O2)c1)c1ccccc1 12376839 UQDDVJZSYBZOPD-RBBKRZOGSA-N 445.924 4.634 0 40 IJAB COCCN(Cc1cc2c(C)cc(C)cc2nc1Cl)C(=O)c1ccc(OC)c(OC)c1 12493802 FGAWTMFEPZYNIH-UHFFFAOYSA-N 442.943 4.811 0 40 IJAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 12532839 VUQRJDBHTPOGFF-UHFFFAOYSA-N 428.532 4.991 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1 12636832 SMAHBCCXUQYRII-LJQANCHMSA-N 442.972 4.803 0 40 IJAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 12792547 XXANZJJSHIXPHK-HOTGVXAUSA-N 445.357 4.870 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccc(C)cc3)CC2)c2ccccc12 12925756 BKVNXFQCOJLIMB-UHFFFAOYSA-N 430.548 4.668 0 40 IJAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1cc2ccccc2oc1=O 13003683 HOLUFUJGQOMSNW-UHFFFAOYSA-N 433.291 4.591 0 40 IJAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(-c4cccnc4)n3C3CC3)c2)cs1 14115694 OBNHHXSSQLRETR-UHFFFAOYSA-N 448.577 4.838 0 40 IJAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NCCC1=CCCCC1 14137664 GWBNLEDINZJMHE-CYBMUJFWSA-N 436.375 4.986 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C)cc(C)cc2Cl)ccc1Cl 14669466 NJEVKDMTUAZAIU-UHFFFAOYSA-N 429.369 4.893 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCc2sccc2[C@@H]1c1cccs1 15548818 FFWUSBLZMVKOIN-NPMXOYFQSA-N 437.590 4.521 0 40 IJAB Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccco4)ccc3O)nc2c1 17098412 WNWOXNCWTWTKOO-SOFGYWHQSA-N 433.489 4.937 0 40 IJAB CCOC(=O)Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1 17102000 GNEJRLNLXKYFSN-UHFFFAOYSA-N 438.377 4.983 0 40 IJAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cccc(Br)c2)cc1 17103049 WONFGCSPDODMCA-UHFFFAOYSA-N 439.309 4.868 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccc2OC)C1 19528738 UIEWOCRTPXWIKS-MUUNZHRXSA-N 443.591 4.718 0 40 IJAB O=C(CCOc1cccc(F)c1)N1CC[C@@H](c2cc(COc3cccc(Cl)c3)[nH]n2)C1 19704341 XWPGPVRCLWNKJJ-MRXNPFEDSA-N 443.906 4.566 0 40 IJAB COc1ccccc1[C@H]1N=C(N2CCC(Cc3ccccc3)CC2)N=C2N=C(C)C=C(O)N21 20345702 INECUPANMLATPL-DEOSSOPVSA-N 443.551 4.550 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2nc3ccccc3s2)C12CCCCC2 20738479 BHVJVYWPLPQDFK-OAQYLSRUSA-N 449.576 4.824 0 40 IJAB Cc1ccc(C2=NN(C(=O)COC(=O)C3(c4ccccc4)CC3)[C@H](c3ccco3)C2)cc1 21171921 FBINHXPUBREVPA-QFIPXVFZSA-N 428.488 4.541 0 40 IJAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(Cl)c1 22529065 MKQOSZMGKCLHGY-UHFFFAOYSA-N 449.919 4.576 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(CN4C(=O)CCC4=O)cc3)ccc21 23298908 UJMUOPHGPXQKCD-UHFFFAOYSA-N 425.488 4.716 0 40 IJAB Cc1nc2cc(C(=O)OCC(=O)N[C@H](C)CCc3ccccc3)ccc2n1-c1ccccc1 25394518 KENHBIVXYHVYSC-LJQANCHMSA-N 441.531 4.628 0 40 IJAB O=C(Nc1ncc(Cl)cc1Cl)c1ccc(Cn2cc(Br)cn2)cc1 27969814 WYXBWIHGJAPDSM-UHFFFAOYSA-N 426.101 4.648 0 40 IJAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(F)cc1 30753775 LXDMDIIBVZMHME-HNNXBMFYSA-N 438.952 4.535 0 40 IJAB CCCCN(CCCC)Cc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1 32126343 BVMPRLWUJNEGPD-UHFFFAOYSA-N 441.597 4.944 0 40 IJAB CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)CCOc3cccc(F)c3)n2)s1 72375668 FQLSCZJAFWZDJG-GOSISDBHSA-N 441.532 4.511 0 40 IJAB CCOC(=O)c1nc(-c2ccccc2)oc1CSc1nnc(NCc2ccco2)s1 78953728 PSXRESYUSMCAFT-UHFFFAOYSA-N 442.522 4.867 0 40 IJAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1 89272028 GSOMQVAYHVKYKX-CDIAOGBUSA-N 445.471 4.750 0 40 IJAB C[C@@H]1CC[C@H](Cc2nc(C(C)(C)S(=O)(=O)c3ccc(Br)cc3)no2)C1 97141556 MRFVEBXRLHTZPX-OLZOCXBDSA-N 427.364 4.520 0 40 IJAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cccc(Cl)c3C)n2)cc1F 98211460 COKDAPBDPFGZKH-UHFFFAOYSA-N 440.862 4.953 0 40 IJAB COc1ccccc1CCC(=O)NC[C@H]1CC[C@H](c2ncncc2-c2ccncc2)CC1 100738783 AUQXXIHBKAIFBH-IQGASKDCSA-N 430.552 4.570 0 40 IJAB CN=[S@](=O)(OCCCCCO[S@@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 104191604 WVWZTMFOTWEAKM-FQLXRVMXSA-N 438.615 4.951 0 40 IJAB COc1ccc(C(=O)O)cc1NC(=O)c1sc2nc(-c3ccc(C)cc3)ccc2c1N 215696457 CZPGUKVDHVTDGL-UHFFFAOYSA-N 433.489 4.813 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 222624444 QVOOZRWRLORVAX-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(C)cc1 223134805 CIMKQTWPIOAHND-JOCHJYFZSA-N 426.626 4.950 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl 223151261 SCEKESMAJCJSEI-KRWDZBQOSA-N 443.758 4.579 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C 223480282 HIIBWQZBJJINDC-ZWKOTPCHSA-N 437.005 4.606 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1 223558012 JTAKKEPURAEDOV-OAQYLSRUSA-N 426.626 4.604 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)cc1 223778783 GIYFQVXJDHFUEZ-QFIPXVFZSA-N 436.596 4.939 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12 224299267 RANPLFOYBUABML-JOCHJYFZSA-N 438.955 4.816 0 40 IJAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 224526037 JTZKHRRBAMBKBF-QGZVFWFLSA-N 431.374 4.519 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2)c(Cl)c1Cl 224615303 CKLKOZAPPSGRQQ-UHFFFAOYSA-N 425.131 4.590 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 224643121 OOUGXJFQPIZTIP-KRWDZBQOSA-N 431.001 4.908 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(Cl)c1 225009946 KQIWGAYAWMDLDX-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 225027128 BSQARFKXNVKBSO-VXKWHMMOSA-N 433.533 4.955 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1C 225348619 UIJDYUBEQRQADA-PMACEKPBSA-N 442.625 4.569 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225547612 KFZQTBKCUVROMK-IBGZPJMESA-N 430.976 4.749 0 40 IJAB O=C(O)CN(CCc1ccc(Cl)cc1)C(=O)COc1ccccc1Oc1ccccc1 257203880 ASBCJASLSRRJRK-UHFFFAOYSA-N 439.895 4.667 0 40 IJAB O=C(N1CCOC[C@H](Cc2cncc3ccccc23)C1)C1(c2cccc(F)c2)CCCC1 257221172 DNURTHJTUZVIEA-HXUWFJFHSA-N 432.539 4.903 0 40 IJAB COCc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3ccncc3)CC2)cc1 257226919 FMTANUVRTIJJTJ-XYWHTSSQSA-N 430.552 4.697 0 40 IJAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(/C=C/C(=O)O)cc4)[C@@H]3C[C@H]21 257227091 FNOKWXINDXKPGB-GPWTYXAHSA-N 449.547 4.772 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)c1 260830720 QULHGPLTHAOTIH-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB O=C(Nc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408587208 BCKFUNLBEHZMQS-IBGZPJMESA-N 449.359 4.522 0 40 IJAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cc(Cl)ccc2O)C(=O)O)n[nH]1 408633168 LYCFEUWCNFPGRU-CHHVJCJISA-N 438.292 4.711 0 40 IJAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1C 409167782 JQVPWKLQHKPZSE-UHFFFAOYSA-N 431.359 4.592 0 40 IJAB CC[C@H](OC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)c1ccccc1 409178316 MEIYEQUSSGDSLP-QHCPKHFHSA-N 436.529 4.787 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)cc1 409349714 VZEGBZIIYVQQHU-UHFFFAOYSA-N 432.549 4.895 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 877974 VHUNRKQDUCHHMF-UHFFFAOYSA-N 442.544 4.927 0 40 IJAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1N1CCCCC1)OCO3 930056 GYAQWLTWMCKAQY-UHFFFAOYSA-N 435.549 4.993 0 40 IJAB O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(I)cc1 989872 XBXKULWBHVEEBR-UHFFFAOYSA-N 441.228 4.747 0 40 IJAB COc1ccc2cc([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)c(Cl)nc2c1 1247107 VZLSEQVYUSPMEP-HXUWFJFHSA-N 439.899 4.612 0 40 IJAB COc1cccc(Oc2cnc(N)nc2-c2ccc(OCc3ccc(F)cc3)cc2O)c1 2327219 DYVMPGODQJMPLQ-UHFFFAOYSA-N 433.439 4.950 0 40 IJAB biogenic Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2Nc2ccc3c(c2)OCCO3)cc1 3215856 GJQAFYZUYMNAKE-UHFFFAOYSA-N 448.500 4.998 0 40 IJAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C 3406999 ZRGSCGXHLIYIJC-UHFFFAOYSA-N 434.949 4.895 0 40 IJAB O=C(Nc1ccc(F)c(F)c1F)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 6146963 KRFGRYHGMLTEDK-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB Cc1cc(OCC(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)ccc1Cl 8814640 BGHDWDGJQNZYGK-UHFFFAOYSA-N 431.989 4.777 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(Cc3ccccc3Cl)CC2)CC1 9063233 FMUUCBGVCFSOLU-UHFFFAOYSA-N 446.422 4.863 0 40 IJAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3C)c2C)no1 9284839 JIJMJMCHVHUWLL-UHFFFAOYSA-N 441.944 4.814 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1c(N)c(C(=O)c2ccc(C)cc2)n2ccccc12 9316940 IRDKXLSFAFLNDS-UHFFFAOYSA-N 433.895 4.975 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1ccccc1OCc1csc(C)n1)O[C@H](C)C2 9448460 UQRLILOKCIXDCA-OAHLLOKOSA-N 438.549 4.683 0 40 IJAB Cc1cc(CSc2ncccc2C(=O)NCc2ccc(CN3CCCCC3)cc2)no1 9514007 HXOLUPODOXBQHL-UHFFFAOYSA-N 436.581 4.586 0 40 IJAB COc1cc(CN(C)C(=O)c2cncc(Br)c2)ccc1OCc1ccccc1 9533808 JALVWYDEKURHOD-UHFFFAOYSA-N 441.325 4.704 0 40 IJAB Cc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 9546078 UTLHEVGPSFFUOZ-YADHBBJMSA-N 445.548 4.534 0 40 IJAB COc1ccccc1-c1cc(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2o1 9572646 WTJKEEVYMZUNKT-UHFFFAOYSA-N 441.892 4.923 0 40 IJAB biogenic Cc1ccc(NC(=O)[C@@H](OC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2ccccc2)cc1 9634968 UBIJZMSEFXUDRX-GMAHTHKFSA-N 446.528 4.721 0 40 IJAB Cc1cccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2Cc2ccco2)c1 9669556 LEXMEVUCEQRRBS-UHFFFAOYSA-N 444.560 4.572 0 40 IJAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1 9856041 WQCKHXUSBVTVHS-UHFFFAOYSA-N 440.499 4.578 0 40 IJAB Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(C)c3C)nc2s1 9970678 NTXSXBPCBXRDJV-UHFFFAOYSA-N 439.562 4.755 0 40 IJAB Cc1ccc(-c2csc3nc(CSc4nnnn4C4CCCCC4)[nH]c(=O)c23)s1 10028661 YUYXZMHGUYNBLC-UHFFFAOYSA-N 444.611 4.806 0 40 IJAB CC(C)CCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O 11208732 YWNKGFLTRWNQBP-UHFFFAOYSA-N 433.936 4.966 0 40 IJAB CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(F)cc3)s2)CC1 11913755 VXVKMUVRTOVUEY-UHFFFAOYSA-N 439.578 4.586 0 40 IJAB CN(C)CCCN(C(=O)Cc1ccccc1)c1nc2ccc(Br)cc2s1 12140957 GKHCJDITXFPDJK-UHFFFAOYSA-N 432.387 4.586 0 40 IJAB COc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccc(C(F)(F)F)cc4)c3)cn2n1 12441170 UFELNHPMEVXIJV-UHFFFAOYSA-N 426.398 4.984 0 40 IJAB C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccc(Cl)cc1 12781077 GQZMTLFQNCOAAN-AWEZNQCLSA-N 428.989 4.839 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(C)c1C 12868861 UJUFYKDUVWFAGA-IBGZPJMESA-N 442.610 4.909 0 40 IJAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1Cl 12870877 VSHPUDOEMQQEEX-SFHVURJKSA-N 446.935 4.633 0 40 IJAB O=C(CCC(=O)N1CCc2sccc2[C@@H]1c1cccs1)N1CCC(c2ccccc2)=N1 14083688 BDTGBLZBHURYNS-XMMPIXPASA-N 449.601 4.701 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15796404 GXVVBEPIMVWQFS-UHFFFAOYSA-N 442.968 4.841 0 40 IJAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCCCC1 16576161 YJUKZMXUTDPRFB-SLFMHBNRSA-N 440.628 4.781 0 40 IJAB Cc1cc(=O)n2c(n1)NC(Nc1cccc(C(F)(F)F)c1)=N[C@@H]2c1ccc(Cl)cc1 17098650 WPXFVNPREMEALE-KRWDZBQOSA-N 433.821 4.664 0 40 IJAB CCCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccccn2)C1 19503592 ADDDYKSVRQDJTM-MUUNZHRXSA-N 441.575 4.658 0 40 IJAB O=C(CCc1c[nH]c2ccccc12)N1CCO[C@@H](c2ccc(-c3ccccc3F)cn2)C1 19693625 DWESMKPSUYJUCI-RUZDIDTESA-N 429.495 4.902 0 40 IJAB COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCC[C@H](C)C2)cc1 20381812 BUMLVDRDFQSATO-HNNXBMFYSA-N 430.957 4.966 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OCC)cc2)n2c1nc1ccccc12 20675703 ZCJVEQXTECRCJG-GOTSBHOMSA-N 449.551 4.741 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc(C)c(C)c1 22374631 IFNVOMUFHDXDGO-JOCHJYFZSA-N 430.614 4.634 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 22525890 LALWQVZTLJBLCF-OAHLLOKOSA-N 443.396 4.725 0 40 IJAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1=S 22918062 LXCJUCUPCPQDLC-UHFFFAOYSA-N 448.423 4.700 0 40 IJAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(C(F)(F)F)cc1 23194538 NSRBHLPGWRUGOH-UHFFFAOYSA-N 426.441 4.820 0 40 IJAB CCCCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 28208588 KFFISUPRQHGCJW-UHFFFAOYSA-N 428.598 4.775 0 40 IJAB O=C(Cc1ccc(Br)cc1)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1 28574416 IKWADVGDAAUMGL-UHFFFAOYSA-N 438.247 4.894 0 40 IJAB O=C1CCCCC[C@H]1Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3 29389249 LAAKIZGLDITJQY-KBXCAEBGSA-N 432.611 4.510 0 40 IJAB Cc1sc2c(c1C)c1nc(-c3ccco3)nn1c(=O)n2CC(=O)c1ccc(Cl)cc1 32091085 DWRRAIVRRUJION-UHFFFAOYSA-N 438.896 4.519 0 40 IJAB COc1ccc(-c2cnn3c2N=C(O)C[C@H]3C(=O)Nc2cccc(OC(F)(F)F)c2)cc1 35684729 QYBBDHKXGOTCNU-KRWDZBQOSA-N 446.385 4.629 0 40 IJAB COCc1nn2c(nnc3c(=O)n([C@@H]4CCCC[C@@H]4C)ccc32)c1-c1ccc(Cl)cc1 40396129 CROIXQNWCDQPFT-KBXCAEBGSA-N 437.931 4.657 0 40 IJAB O=c1[nH]c(CSc2nnc(-c3ccccc3F)n2-c2ccccc2)nc2ccccc12 57291672 RNPDMQKTCBQFMK-UHFFFAOYSA-N 429.480 4.602 0 40 IJAB CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)N2CCC[C@H]2c2ccsc2)CC1 58198260 XQTZQOKVJXKRHT-SFHVURJKSA-N 438.519 4.888 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(C)cc3)cc2)cc1 59132848 DSSAWQPFSNQRHZ-UHFFFAOYSA-N 426.563 4.835 0 40 IJAB O=C([C@@H]1C[C@@H]1c1cccc(Br)c1)N1CCc2c(CN3CCCC3)cccc21 72306400 MLZFOGDWMGRRAS-NHCUHLMSSA-N 425.370 4.738 0 40 IJAB C[C@@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)N(C)CC(=O)N(C)C1CCCCC1 84667944 NGFREEYENKVQLO-ZDUSSCGKSA-N 425.360 4.827 0 40 IJAB COc1cc(S(=O)(=O)Nc2ccccc2Oc2cccc(C)c2)ccc1NC(C)=O 89677875 KHGXFFVAHFXAMN-UHFFFAOYSA-N 426.494 4.555 0 40 IJAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4c(C)[nH]c5ccccc45)[C@H]3C2=O)cc1 102740917 IMAMIZIOEHBMBJ-DSNGMDLFSA-N 437.499 4.836 0 40 IJAB CC(=O)Oc1cc(OC(C)=O)c2c(c1C)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@H]12 104313946 LAUVHTWXNNJJDJ-TYUOVGNZSA-N 428.525 4.633 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222509451 MFFIZSJGNXRNKK-MGPUTAFESA-N 440.968 4.518 0 40 IJAB COc1ccc(-c2nnc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)s2)cc1 223303547 VTIHCSSWVRVABV-UHFFFAOYSA-N 442.972 4.718 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1C 223484507 ZNZICFUKOVQOMG-NRFANRHFSA-N 430.614 4.652 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 223562855 RHLCSCXONLKPNZ-HSZRJFAPSA-N 426.626 4.952 0 40 IJAB Cc1cccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 224096790 CCCKQJWVBPAWDN-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224114861 MZNZQFFIALQWDW-KRWDZBQOSA-N 445.401 4.632 0 40 IJAB Cc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c(C)c1 224171582 ILYIFPANDBBLQI-UHFFFAOYSA-N 426.513 4.828 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1NC(=O)C(C)C 224896112 WSXIJGHMISVCRC-UHFFFAOYSA-N 448.488 4.702 0 40 IJAB CC(C)c1ccc(OCC(=O)Nc2ccc3c(c2)sc(=O)n3C)c(Br)c1 225046746 KXCSINMMTCGZCV-UHFFFAOYSA-N 435.343 4.503 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 225089113 YEJZVSSGOGKMEO-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225488718 YCKHAEOGAAISJS-NFBKMPQASA-N 426.626 4.950 0 40 IJAB CCOc1cc(C(=O)NCc2cncc(-c3cccs3)c2)cc(OCC)c1OCC 225666233 OCFQRRKQTHEXBZ-UHFFFAOYSA-N 426.538 4.936 0 40 IJAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1 225713060 MQUBWEHHPPBRGE-LJQANCHMSA-N 448.610 4.718 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1 225750325 MTZBELCWHPHQFO-XMSQKQJNSA-N 428.598 4.509 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)ccc1OCC(C)C 225773659 RLEJIKUDTFQVDJ-UHFFFAOYSA-N 439.552 4.893 0 40 IJAB CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1cc(C)ccc1C 225933927 DLZOYQKZJLYSFP-UHFFFAOYSA-N 438.549 4.745 0 40 IJAB C[C@@]1(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(Cl)c(F)c2)C1 257211896 CAZIILVIAPUDDK-QKNQBKEWSA-N 426.315 4.983 0 40 IJAB O=C(Cc1ccc(F)cc1)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 257223907 DZKJCPJXMYSFBE-RLWLMLJZSA-N 435.518 4.672 0 40 IJAB O=C(CC1CCCC1)NC[C@H]1CC[C@H](c2c(C(=O)NCCO)sc3ccccc32)CC1 257227649 FQGVIPJNMBCRAN-WGSAOQKQSA-N 442.625 4.594 0 40 IJAB CCCc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)n(C)n1 257235099 GWKVKGSJSFGNAB-HXUWFJFHSA-N 426.948 4.972 0 40 IJAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c(C)c1 408554505 SMQPQZJADHHSIL-NRFANRHFSA-N 428.598 4.577 0 40 IJAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]21 408680782 GOVWIHZGJGPGRB-HEFCMCLBSA-N 443.330 4.748 0 40 IJAB CC(C)Oc1ccc(N2C[C@H](C(=O)NCC(c3ccccc3)c3ccccc3)CC2=O)cc1 408707523 KBVPTGIJIJZQSB-HSZRJFAPSA-N 442.559 4.775 0 40 IJAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3c(F)cccc3Cl)C2=O)c1 409165659 ARVJDWGEYFCGCP-SXGWCWSVSA-N 436.917 4.876 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br 409240168 FSYWYXCHIIXMML-PILJQMSFSA-N 428.348 4.699 0 40 IJAB O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)c1ccccc1 924636 HZLSJKXVQWLVKZ-UHFFFAOYSA-N 439.544 4.904 0 40 IJAB CCOC(=O)C1=CN(c2ccccc2OC)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 988647 YBBFWOYDMINQQT-UHFFFAOYSA-N 441.911 4.846 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCC(=O)O)c(C)c3cc2c1-c1ccccc1 2120970 ANCMGVFQVUIUID-UHFFFAOYSA-N 447.487 4.655 0 40 IJAB biogenic CCOC(=O)C1=C(N)Oc2ccc3cc(Br)ccc3c2[C@@H]1c1ccc(F)cc1 2154086 NAYSCBMQWMBQLQ-SFHVURJKSA-N 442.284 4.999 0 40 IJAB COC[C@H](C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12 2284281 XMVDBHBZYZHMFM-NSHDSACASA-N 445.306 4.654 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)c(OC)c1 2285949 ZJXADUIYZQHNDH-JWQCQUIFSA-N 438.487 4.508 0 40 IJAB C[C@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl 2653402 MHZIWMVRYRQHPV-LBPRGKRZSA-N 434.279 4.778 0 40 IJAB O=S(=O)(Oc1ccccc1/C=C1/SC(=S)N=C1O)c1ccc2ccccc2c1 2949975 RQZQPWFKEYHUGK-LDADJPATSA-N 427.528 4.937 0 40 IJAB CCC(CC)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 3318781 DPMOEBFYGSLDOO-UHFFFAOYSA-N 449.498 4.801 0 40 IJAB COc1cccc(/C=C(/C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c2ccccc2)c1 3331684 BAWKQGZCKCPICZ-FEQHDXENSA-N 427.500 4.757 0 40 IJAB COc1ccc(C(C)(C)C)cc1NC(=O)CNc1ccccc1C(=O)NCc1ccccc1 3340312 LAKJBKWNNHCFNF-UHFFFAOYSA-N 445.563 4.973 0 40 IJAB Cc1c(Cl)cnc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1Cl 3384944 UFTDISPDGINLMQ-UHFFFAOYSA-N 434.352 4.886 0 40 IJAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1cc(Cl)ccc1Cl 3483646 VCPUGAUHYYQQOE-UHFFFAOYSA-N 433.247 4.634 0 40 IJAB COc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)c(C)cc4n23)cc(OC)c1 6195066 PEEYFDVUOZGBCU-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3cccnc3)n1C)oc1ccccc12 8385300 NNQGMTNCXZDQOS-UHFFFAOYSA-N 445.504 4.516 0 40 IJAB COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)c(OC)c1 8903833 ADCOBFNRTKNTCU-UHFFFAOYSA-N 434.448 4.782 0 40 IJAB CCc1cccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)c1 9225765 FOAPCKOUOSUBQY-RUZDIDTESA-N 432.520 4.868 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1OC 9453099 IRZADHBFQPYTTP-XMMPIXPASA-N 441.483 4.598 0 40 IJAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nnc(SCc2ccccc2)s1 9587612 SNKPTKTWLVWLFH-UHFFFAOYSA-N 446.985 4.633 0 40 IJAB Clc1ccc(-c2nnc(SCc3nnc(-c4ccco4)o3)n2C[C@@H]2CCCO2)cc1 9609699 PYAVHEUOHFIRSJ-HNNXBMFYSA-N 443.916 4.713 0 40 IJAB CCOc1ccc(-c2nc(COC(=O)c3cc4ccccc4oc3=O)cs2)cc1OC 9884166 KKQBCXQULLGFRN-UHFFFAOYSA-N 437.473 4.681 0 40 IJAB COc1ccc2c(c1)N[C@]1(COC3(CCN(Cc4cccc(F)c4)CC3)C1)c1cccn1-2 12086177 CGZXBRYVOWNAON-AREMUKBSSA-N 433.527 4.701 0 40 IJAB Cc1nc(Oc2ccccc2)cc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 12223827 SDMBZHOAIMWURV-UHFFFAOYSA-N 442.441 4.559 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4c(C)oc5c4CCCC5)C3)cc2n1 12257666 SCRKZPPQZWJZPW-OAHLLOKOSA-N 446.473 4.857 0 40 IJAB C[C@@]1(Cc2ccccc2)OC(=O)N2CCN3C(=O)O[C@@](C)(Cc4ccccc4)[C@@]3(C)C=C21 12402536 CFNIYDDQVPAUMY-NXCFDTQHSA-N 432.520 4.550 0 40 IJAB COCCn1c(C)cc(C(=O)CSc2nccn2-c2ccc(Br)cc2)c1C 12603549 CPCXZVJWEWGGGR-UHFFFAOYSA-N 448.386 4.675 0 40 IJAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(OC[C@H]5CCCO5)cc4)n3)ccc2N1 12675549 ALOYZPAXLKSJBI-LJQANCHMSA-N 449.532 4.505 0 40 IJAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1ncc(-c2ccc(Cl)cc2)o1 12763347 JXHAFPCYPYXQBX-UHFFFAOYSA-N 439.821 4.964 0 40 IJAB COc1cc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)o2)cc(OC)c1OC 12797312 QFOCZCQVCFCOMC-UHFFFAOYSA-N 432.473 4.657 0 40 IJAB Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)cc2oc1=O 12884635 IIAHICYBUPTUDY-HNNXBMFYSA-N 438.911 4.671 0 40 IJAB biogenic C[C@@H]1[C@@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)CCC[C@H]1C 13097106 YHJSWKLUVTWZPI-VXNCWWDNSA-N 428.646 4.885 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Cl)c1)c1cc(Cl)ccc1Cl 14396708 DPNICMPCNZZVNR-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 15011004 VTTNQBIGYOCXFC-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB CCCn1ncc(CN2CCC[C@@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c1C 19525952 UGUDVGXUVSQPLK-LJQANCHMSA-N 446.517 4.908 0 40 IJAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1 19631401 YDGZQZQNMXNJEK-UHFFFAOYSA-N 440.396 4.971 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)cc(C)c1)S2 20445849 OMANPMKCCGHYRA-UXHICEINSA-N 441.988 4.899 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cccc(Cl)c1 20529015 BONOPXNTIRXWRH-NTEUORMPSA-N 445.950 4.954 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(Cl)c1 22533022 CNXDBYMEJXVPLZ-UHFFFAOYSA-N 427.231 4.636 0 40 IJAB O=S(=O)(Cc1cccc(Cl)c1)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22767575 DEFZDPKWRHYCMN-JOCHJYFZSA-N 447.025 4.621 0 40 IJAB C[C@@H](NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1Cl 22917432 SZNQUFFPUUWHPC-OAQYLSRUSA-N 448.010 4.924 0 40 IJAB O=C(CCc1ccc2c(c1)OCO2)N(Cc1ccccc1)c1nnc(SC(F)F)s1 24695126 WBMLLZVJMIBNPM-UHFFFAOYSA-N 449.504 4.748 0 40 IJAB CCOC(=O)N1CCC[C@@H](C(=O)Oc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)C1 24828641 UYVBFGLITNBFPZ-GOSISDBHSA-N 435.476 4.542 0 40 IJAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)no2)cc1 28296125 ADPMQQCTOMFZQZ-DEOSSOPVSA-N 433.552 4.943 0 40 IJAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(N(c2ccccc2)C(C)C)c1=O 28538664 LBSQYAVLJPRJDI-UHFFFAOYSA-N 440.569 4.514 0 40 IJAB O=C(Oc1ccc(C2SCCS2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 32738085 LNLDWHDJVKDATM-UHFFFAOYSA-N 449.619 4.559 0 40 IJAB CCOc1ccc(NC(=O)COc2ccccc2-c2noc(-c3cccc(F)c3)n2)cc1 33325204 WJGCRIJZXIXKLT-UHFFFAOYSA-N 433.439 4.959 0 40 IJAB CCCOC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 33663787 INPYGWMTXOKHBZ-NRFANRHFSA-N 442.462 4.574 0 40 IJAB COC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)OC(C)(C)C)CC(=O)O 55168284 PBXMUDKLPGMFLC-INIZCTEOSA-N 439.508 4.790 0 40 IJAB CC(=O)OCc1c(OC(C)=O)ccc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc12 57312199 ZEHRPTAESWDEHT-UHFFFAOYSA-N 438.329 4.606 0 40 IJAB CCc1c(C)sc2nc(SCc3ccnc(Cl)c3)n(C[C@H]3CCCO3)c(=O)c12 58004985 GMVBOHUNSPOOHF-CQSZACIVSA-N 436.002 4.849 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)CCCn2nc(C)cc2C)n1 72390653 UILFVQKCEIXQSJ-QHCPKHFHSA-N 446.599 4.838 0 40 IJAB Cc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(Cc3ccccc3)C23CCCC3)s1 72401254 HIBFGEFWHAMWGJ-FQEVSTJZSA-N 432.549 4.538 0 40 IJAB CCCN1CCN([C@@H](C)CCCN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)C2CC2)CC1 78950814 IUQMNWSVELATIE-IBGZPJMESA-N 445.051 4.551 0 40 IJAB CC(C)Sc1ccc(CC(=O)N2CCc3nc(NC(=O)c4ccoc4)sc3C2)cc1 90582649 PSMKQORNJIVKHH-UHFFFAOYSA-N 441.578 4.616 0 40 IJAB O=C(Nc1ccc(OCC(F)(F)F)cc1)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 95454906 CIYCILITTUWUJJ-KRWDZBQOSA-N 431.418 4.782 0 40 IJAB CN(C)[C@@H]1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)C1 96154670 HCMUDZJCTCKVET-QGZVFWFLSA-N 436.512 4.534 0 40 IJAB O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 97656543 UAMALTPWXWNRFZ-ICFOKQHNSA-N 432.545 4.952 0 40 IJAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 100073946 GINQQBLQHJBPNW-SAZLYLDSSA-N 447.490 4.808 0 40 IJAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102182109 OTCIHOHMBWLVMJ-WSUXWNOTSA-N 448.401 4.701 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/C(C)=C/c3ccccc3)C2=O)cc1Cl 107586127 LSJPIRUDXFQFEV-KMKPNOTNSA-N 442.924 4.970 0 40 IJAB CC(C)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220433252 GLBOBXBOINQRPE-ZDUSSCGKSA-N 429.369 4.910 0 40 IJAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCC3=CCCCC3)cc2)S(C)(=O)=O)c1 222386534 QEFPDEIETSCDON-UHFFFAOYSA-N 440.609 4.890 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccccc1 222563960 PJTFZBJOTXBIHW-REWPJTCUSA-N 426.626 4.684 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccccc1C(C)C 222621876 PSKARIWEWHCNJX-XUZZJYLKSA-N 438.612 4.953 0 40 IJAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 223035351 FZDIWKFFUTYWSU-LJQANCHMSA-N 429.904 4.523 0 40 IJAB CC[C@H](NS(=O)(=O)c1cc(Br)ccc1OC)c1ccc2c(c1)CCCC2 223139085 ALYGXOAGXAIRLV-SFHVURJKSA-N 438.387 4.766 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 223631043 LOIHKEHIHVINNA-JOCHJYFZSA-N 442.625 4.818 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=S)NCC3(c4ccccc4)CCOCC3)cn2)C1 224013273 RVPHMGLFMWKRPT-WOJBJXKFSA-N 438.641 4.599 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)c1 224694552 NRPPBPUOOTYGGD-FQEVSTJZSA-N 440.559 4.606 0 40 IJAB O=C(O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 224941789 NIYGFDSOZWPPRN-UHFFFAOYSA-N 429.108 4.580 0 40 IJAB Cc1ccc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c(C)c1 225002822 ODGSMJNGFQHXFA-JOCHJYFZSA-N 436.596 4.591 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 225543073 RVGGNVVGINWMLE-SANMLTNESA-N 428.576 4.540 0 40 IJAB CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)ccc1OC(C)C 225778751 UWHXLVDPYQCABC-UHFFFAOYSA-N 445.943 4.991 0 40 IJAB CCc1ccccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225987037 HEHUIBWHRJXFTO-UHFFFAOYSA-N 442.968 4.909 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)[C@H]4C[C@H]5C=C[C@H]4C54CC4)C3)cc2n1 252331387 UMQJNCNCJVZIRZ-XYVMCAHJSA-N 444.501 4.619 0 40 IJAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)cn1 257240597 HUGKUMHHHZPFBE-LJQANCHMSA-N 443.503 4.655 0 40 IJAB O=C(N1CCC[C@H]1c1ccnc(-c2ccccc2)n1)C1(Cc2ccccc2F)CCOCC1 257316954 VHRYNYVZOQIVDX-DEOSSOPVSA-N 445.538 4.986 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)c2)c1 260565799 UZKXEXLLMCPXHT-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccccc3C(F)(F)F)C(=O)[C@@H]12 408673754 UWIXASORJUQGCA-MUKKUYKPSA-N 428.410 4.659 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cccc(Cl)c1Cl 408700980 POLBERMFQSUUFD-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 408907463 OPOMUNMSBCNOHN-SYZQJQIISA-N 442.924 4.801 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 409155196 QHHXARBJPVLQGI-VCRXTVNUSA-N 428.485 4.678 0 40 IJAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cccc2ccccc12 409237544 XIPUNPRCLHSNRB-UHFFFAOYSA-N 444.556 4.890 0 40 IJAB O=C(NCCSCc1cccc(Cl)c1)c1ccccc1I 409406832 DAXFJMCCAIMQPT-UHFFFAOYSA-N 431.726 4.608 0 40 IJAB O=C([C@H]1CCCCN1)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 585262925 DUMHOJKRCDVOIJ-OAQYLSRUSA-N 447.608 4.797 0 40 IJAB Cc1cccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)c1 877645 YFNZAUCBUBOTTF-UHFFFAOYSA-N 443.576 4.596 0 40 IJAB CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)c1ccccc1 916025 BKDNZEQINFKMDV-UHFFFAOYSA-N 432.343 4.615 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3ccccc3OC)cc2c1 1366940 NXEFJEPRXXUCOC-UHFFFAOYSA-N 442.515 4.778 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F 1404994 CSDUCSPVUSCRQJ-UHFFFAOYSA-N 427.304 4.522 0 40 IJAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)OCc1ccccc1 2282150 FTIBDHJLVPSHDR-UHFFFAOYSA-N 435.501 4.910 0 40 IJAB COC(=O)CSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3 2336036 GHTPSHLCUKEVJZ-UHFFFAOYSA-N 433.624 4.914 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccc(C(C)(C)C)cc1 6560270 ZZCIRJIYAHTRGD-UHFFFAOYSA-N 429.582 4.824 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COc1ccccc1-c1ccccc1 7824001 UKOLRFRLNWPIGS-UHFFFAOYSA-N 425.532 4.910 0 40 IJAB Cc1ccc(OCCCOc2ccccc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 8426262 ISMAEGQYXLLTKX-ULJHMMPZSA-N 442.540 4.613 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cc(Cl)cc(Cl)c1 8897416 VUUHJONJQUUZPI-UHFFFAOYSA-N 440.377 4.901 0 40 IJAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)cc1 9189596 IFALMAUIPVUORM-FQEVSTJZSA-N 449.580 4.703 0 40 IJAB biogenic CCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2 9295002 HCXMVDPJIXBZPQ-UXHICEINSA-N 441.988 4.899 0 40 IJAB COCCn1c(SCC(=O)c2c(C)cc(C)cc2C)nc2cc(Cl)ccc2c1=O 9353965 KAGSWJVUJHVBFW-UHFFFAOYSA-N 430.957 4.597 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 9410603 OTVGQJUOYZEYPF-MEDUHNTESA-N 436.415 4.586 0 40 IJAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl 9466429 YMVNNTKEYSALPJ-UHFFFAOYSA-N 439.821 4.740 0 40 IJAB CCN(CC)CCCNC(=O)CCCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC 9763161 OVOHGLUPUWSYMX-UHFFFAOYSA-N 436.600 4.771 0 40 IJAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 9904257 AJUQPAULYBJENX-KRWDZBQOSA-N 426.563 4.915 0 40 IJAB O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 10010177 KJZPZKWRCZXIBK-UHFFFAOYSA-N 425.469 4.863 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(COc2ccccc2)cc1 10135680 VIUWKPJSWCXPNN-UHFFFAOYSA-N 438.911 4.638 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1C 10338912 POGXXSDWHVVRPR-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB CCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(C)C 11565917 JQKCPCMAXAHBQU-UHFFFAOYSA-N 430.614 4.890 0 40 IJAB C[C@H](NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)c1ccc(-n2ccnc2)cc1 12589791 JHKJFGSTHGZPJD-BVZFJXPGSA-N 437.499 4.818 0 40 IJAB Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c(C)c1 12636974 BSRXAXICQJCUSU-FQEVSTJZSA-N 440.544 4.597 0 40 IJAB CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(F)c2)cc1 12637600 HRJJYOMWCCHTHD-FQEVSTJZSA-N 440.544 4.542 0 40 IJAB CCOc1ccc(C(=O)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 12644117 MUPCRVHVERVICK-UHFFFAOYSA-N 441.531 4.781 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13112735 IOZBIUXJCUQZHV-UHFFFAOYSA-N 429.549 4.976 0 40 IJAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cc2cccs2)o1 13497524 IBEFIOIKSHLPRI-JOCHJYFZSA-N 426.538 4.614 0 40 IJAB O=C(COC(=O)/C=C/c1cccc2cccnc12)N[C@@H](c1ccc(F)cc1)c1cccs1 14812656 SRVLKBALNHINLH-DFPJYHPSSA-N 446.503 4.898 0 40 IJAB CCCCOc1ccc(C(=O)Nc2cccc(I)c2)cc1OC 15315661 DXDQQHZRDLDAJL-UHFFFAOYSA-N 425.266 4.731 0 40 IJAB CCCCN1CC(=O)N2[C@@H](c3ccc(C(C)C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042762 LAFBUGNZZLMBFB-BVAGGSTKSA-N 429.564 4.776 0 40 IJAB biogenic Cn1ccnc1[C@@H](NC(=O)c1ccc(OCc2cscn2)cc1)c1ccc(Cl)cc1 16263168 RXHSOPGDGBOWFI-FQEVSTJZSA-N 438.940 4.628 0 40 IJAB CC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)cc1 16890712 JKISECXUKHMNAV-UHFFFAOYSA-N 436.924 4.983 0 40 IJAB COc1c(C)cccc1CN1CCC([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1 19235933 BITJWJQKBCWMBB-VWLOTQADSA-N 447.554 4.921 0 40 IJAB COc1ccc(CCC(=O)N2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)cc1 19564685 CSDQUAFAAGILPC-UHFFFAOYSA-N 447.457 4.897 0 40 IJAB COc1cccc(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1OC 19568910 ZWLQZTTUAMQSDP-AWEZNQCLSA-N 435.446 4.947 0 40 IJAB CC(=O)Nc1ccc(CN2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1 19764798 FDTWUGBOMWVXHO-XMMPIXPASA-N 443.551 4.723 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)n1nc(-c2cc(C)ccc2C)ccc1=O 20095446 HPXUAWDJVSPIOX-FQEVSTJZSA-N 425.916 4.779 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 20485348 JBXIMSDFIWCUJO-SFHVURJKSA-N 440.540 4.591 0 40 IJAB CCc1cc(C(=O)N2CCN(Cc3csc(-c4ccc(OC)cc4)n3)CC2)sc1C 22226989 HRVJRHQVJQGKOJ-UHFFFAOYSA-N 441.622 4.709 0 40 IJAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1nc(N)nc(Nc2ccccc2)n1 32848695 RCIWAFXGJGZFOM-LBPRGKRZSA-N 430.497 4.582 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2C[C@@H](O)COc2cccc(C)c2)cc1 32888288 BDESMKAQGPGHDE-IFMALSPDSA-N 443.547 4.584 0 40 IJAB Cc1c2c(=O)n(-c3ccc(F)cc3)nc-2cc(O)n1CCSc1ccc(Cl)cc1 36569601 UZPFKNANZZRDSF-UHFFFAOYSA-N 429.904 4.738 0 40 IJAB Cc1nc(NC(=O)c2cnc3ccccc3n2)sc1-c1csc(NCc2ccco2)n1 40556481 AKXLPMBYHQREBB-UHFFFAOYSA-N 448.533 4.976 0 40 IJAB Cc1oc(-c2cccc(Cl)c2)nc1COC(=O)c1nnn(-c2ccc(F)cc2)c1C 45900385 JQRPAEHPSMKUIY-UHFFFAOYSA-N 426.835 4.689 0 40 IJAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C)c1cccc(C)c1 57425996 IFJNMADWBHUSOR-UHFFFAOYSA-N 429.611 4.958 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)NCCCc4ccccc4)nccn3n2)cc1 67290465 NFPZQCYFXBCKSC-UHFFFAOYSA-N 446.576 4.636 0 40 IJAB Cc1nc2c(C)cccn2c1CN1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1 72371736 INKIBTRUYAWTSC-LJQANCHMSA-N 449.986 4.939 0 40 IJAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1cccc(C[S@@](=O)C2CCOCC2)c1 78814028 PTVAELPAGOBPEP-BCOMRZATSA-N 434.989 4.993 0 40 IJAB CC(=O)c1ccc2c(c1)CCN(C(=O)CCc1nc(-c3ccc(C(C)C)cc3)no1)CC2 89893461 DEAKXJXEWVIJTR-UHFFFAOYSA-N 431.536 4.623 0 40 IJAB CCOCCCNC(=O)c1ccc2onc(-c3csc(-c4ccc(OC)cc4)n3)c2c1 96037879 KNCOCIDBCMRLPW-UHFFFAOYSA-N 437.521 4.783 0 40 IJAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cc(Cl)cc3c2OCOC3)S1 96116681 NZFNCZMJHHAUTC-KDOFPFPSSA-N 449.960 4.713 0 40 IJAB Cc1cccc(C)c1OCC(=O)NC[C@H]1CC[C@H](c2nnc(-c3scnc3C)o2)CC1 100156477 OSRHWAOGYRVMBD-HDICACEKSA-N 440.569 4.587 0 40 IJAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 100744155 WKKUFXUKJXXSAZ-OGCKGYDTSA-N 430.287 4.748 0 40 IJAB Cc1cccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1C 101115090 SWIQVXBJCXDEOD-RKAKKKFESA-N 429.362 4.592 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 222646490 QTMCMRYJECLFDJ-NRFANRHFSA-N 434.552 4.530 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1 223060240 UHPYPYJAQDSLHM-RBUKOAKNSA-N 430.976 4.668 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1C 223477887 VHQZRWITSCWSOT-FQEVSTJZSA-N 428.598 4.668 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 223801064 LZDLWENLUOXKBH-HXUWFJFHSA-N 446.613 4.532 0 40 IJAB C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 223876187 CHRHBXIBNKEMPA-INIZCTEOSA-N 443.952 4.814 0 40 IJAB CCc1ccc(OCC(=O)NCc2ccccc2CN2CCCCC2)c(Br)c1 224830867 OKHFHGZOARMVLD-UHFFFAOYSA-N 445.401 4.693 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 225168898 KKZGNYOSOHVOHN-MRXNPFEDSA-N 436.980 4.905 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C 225210840 XGOQRALRQBAFRK-RBUKOAKNSA-N 430.589 4.699 0 40 IJAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 225257857 JFLCJWADDZCQBT-OAHLLOKOSA-N 425.916 4.695 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2C)c(C)c1 225324979 HNQZQWAQWOHAOK-UHFFFAOYSA-N 446.638 4.818 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C 225477962 SRBJNYQQSDQSQN-SFHVURJKSA-N 433.017 4.824 0 40 IJAB Cc1cccc(CN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 225508307 HRMHJFRIDXZVQU-LJQANCHMSA-N 430.976 4.749 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cc(C)ccc1C 225568092 MBOAIEDYWHEPGS-SANMLTNESA-N 428.576 4.540 0 40 IJAB Cc1cc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)on1 257231636 GHOXSEJSMWNPBV-FXAWDEMLSA-N 430.932 4.808 0 40 IJAB Cc1ccc2oc(C(=O)N3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)cc2c1 257237304 HFXCTQXHFZFBAW-UKILVPOCSA-N 425.500 4.951 0 40 IJAB c1cncc(COc2cccc(CN3CCOC[C@@H](Cc4ccc5ncccc5c4)C3)c2)c1 257330069 XMQSXARYMHWNLX-VWLOTQADSA-N 439.559 4.900 0 40 IJAB Cc1ccccc1OCc1ccc(C(=O)NCC(=O)Nc2ccccc2C(F)(F)F)o1 408561277 HKCXZPKEZNIHHL-UHFFFAOYSA-N 432.398 4.554 0 40 IJAB CCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCc1c(Cl)cccc1Cl 408573819 KUKZFSRJRUUCHO-UHFFFAOYSA-N 439.408 4.894 0 40 IJAB O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408647272 UYUNQXDCUYJFJX-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc(Cl)cc1Cl 408703807 HKIAHTCVCAAQCS-UHFFFAOYSA-N 449.359 4.752 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 409056262 GKZUWGHKICGYIV-UHFFFAOYSA-N 446.931 4.617 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc12 409151168 GXHFBQYFFYYPIO-FYJGNVAPSA-N 432.501 4.832 0 40 IJAB Cc1sc2nc(SCC(=O)N(C)c3ccccc3)n(-c3ccccc3)c(=O)c2c1C 409207381 VUQNGEJKHLILLT-UHFFFAOYSA-N 435.574 4.819 0 40 IJAB COc1cccc([C@H]2[C@@H](c3ccccc3)CCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c1 544254640 VFFKIZMFDDMXMK-RDGATRHJSA-N 440.547 4.965 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)N3CCC[C@H](c4cc(C(N)=O)n[nH]4)C3)cc2)cc1C 580129175 OQTWTSKCDNFFDY-KRWDZBQOSA-N 449.580 4.688 0 40 IJAB O=C(Cc1c(F)cccc1Cl)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1 1565523618 SFHOPDIXCFFDKL-UHFFFAOYSA-N 448.941 4.695 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 903705 OLQNQVZVZCHFFE-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 1339074 SIZFMTRNOIXCFM-RUZDIDTESA-N 442.563 4.930 0 40 IJAB COc1cc(-c2nnc(N(C(=O)CCc3ccccc3)C(C)C)s2)cc(OC)c1OC 1345702 DUWNMWDCTMBVBH-UHFFFAOYSA-N 441.553 4.605 0 40 IJAB O=C1c2ccccc2C(=O)N1CCCCCCCCCCN1C(=O)c2ccccc2C1=O 1555868 YJRAQAQLDMVLHC-UHFFFAOYSA-N 432.520 4.700 0 40 IJAB COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)c2cc1OC 2338076 OPQWCRILQBQTND-UHFFFAOYSA-N 426.520 4.641 0 40 IJAB Cc1cccc(-c2nc3s/c(=C\c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=O)n3n2)c1 2376121 QDJZGRRTTGUNLT-ZHZULCJRSA-N 447.604 4.975 0 40 IJAB COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1 2418227 YSKHOXNIMBDHCH-HSZRJFAPSA-N 447.437 4.868 0 40 IJAB O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(-c2ccc(Br)cc2)o1 2427542 LNBKOWMKIJWUAU-UHFFFAOYSA-N 445.294 4.534 0 40 IJAB Cc1sc2nc(COC(=O)c3c4c(nc5ccccc35)CCCCC4)[nH]c(=O)c2c1C 2641276 UCVBXKGEBPZFIU-UHFFFAOYSA-N 433.533 4.776 0 40 IJAB CC(C)[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F 2646869 MJBCMNPXZUWYIH-AWEZNQCLSA-N 449.498 4.657 0 40 IJAB CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1cc(C)cc(C)c1 2718304 GPPFKNGUZFYKLF-JOCHJYFZSA-N 442.625 4.973 0 40 IJAB CCn1cc(-c2nnc(S)n2-c2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cn1 2731162 QJSAEFXNRBURID-UHFFFAOYSA-N 448.383 4.608 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1C 3450352 IBDZSGSYDQYSDO-UHFFFAOYSA-N 437.546 4.774 0 40 IJAB COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1cc(C)ccc1C 8369976 VQWXTGNIPBVMDN-UHFFFAOYSA-N 426.582 4.737 0 40 IJAB CCN(CC)CCN(Cc1cc2cc(C)ccc2nc1O)C(=O)Nc1ccccc1OC 8772704 VOONJVZBLGYBBG-UHFFFAOYSA-N 436.556 4.633 0 40 IJAB CCOC(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 8929419 CCFILJFIZIFKRA-UHFFFAOYSA-N 430.574 4.723 0 40 IJAB COCCCn1c(C)c(C)c(-c2nc3ccccc3[nH]2)c1NC(=O)c1ccc(OC)cc1 9060048 NDKMNRBAIIEKQM-UHFFFAOYSA-N 432.524 4.946 0 40 IJAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)CCCC2 9126327 KENDAWAJYFTILP-UHFFFAOYSA-N 441.336 4.688 0 40 IJAB O=C(Nc1ccccc1Cl)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 9238290 LLZQJIISQSTCHP-PMACEKPBSA-N 447.951 4.996 0 40 IJAB O=C(Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1csnn1 9250840 ZXYXMZZAMULNLH-UHFFFAOYSA-N 428.267 4.530 0 40 IJAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N(CC)CC)cc21 9435475 KPGHDBQRBFYDNQ-UHFFFAOYSA-N 444.572 4.846 0 40 IJAB C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 9592134 IZQGMBFTFRDAPP-INIZCTEOSA-N 443.528 4.823 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccc(C(C)(C)C)cc1 9631773 FVLXJYJSEYGLAE-UHFFFAOYSA-N 434.487 4.928 0 40 IJAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(C(F)(F)F)cc3)co2)n1 9829260 JVTAHSXHLJFIPM-UHFFFAOYSA-N 436.411 4.577 0 40 IJAB COc1cccc(NC(=O)[C@@H](OC(=O)/C=C/c2ccc(OC)c(OC)c2)c2ccccc2)c1 10795866 ANNLKXDIOWRKQN-CDIAOGBUSA-N 447.487 4.649 0 40 IJAB CC(=O)N(c1nc(COC(=O)c2cc(O)nc3ccccc23)cs1)c1ccccc1F 11458099 IMUUBSYQAGYNDC-UHFFFAOYSA-N 437.452 4.578 0 40 IJAB Cn1/c(=N\C(=O)c2ccccc2I)sc2ccc3ccccc3c21 11847353 CSZVHRBKALKOSB-XUTLUUPISA-N 444.297 4.739 0 40 IJAB COc1cc(C)ccc1NC(=O)Cc1csc(SCC(=O)c2ccc(F)cc2)n1 12444195 SKUQBUWCTPXQGI-UHFFFAOYSA-N 430.526 4.755 0 40 IJAB COC(=O)c1cccc(CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccccc2)c1 12528643 JYUXCKKJLNWERT-SFHVURJKSA-N 436.581 4.893 0 40 IJAB O=C(OCCOc1cccc(Br)c1)c1ccccc1C(=O)c1ccccc1 13098350 UAZPPWXMMWNSRB-UHFFFAOYSA-N 425.278 4.916 0 40 IJAB C[C@@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc2ccccc12 13116248 ZPKQWESDZFIJLH-OAHLLOKOSA-N 439.441 4.729 0 40 IJAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]2CCCN21 13591808 PGYPRCDEEGWUJY-MEWSVHOLSA-N 438.527 4.604 0 40 IJAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13845201 XPFVZWKLKPCCSD-INIZCTEOSA-N 428.941 4.800 0 40 IJAB Cc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)s2)cc1 17051844 PZULTSYAVCWXDC-UHFFFAOYSA-N 431.920 4.517 0 40 IJAB Cc1ccc(Nc2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cs2)cc1 17898433 FTUNYQDIMCXOAI-UHFFFAOYSA-N 431.558 4.885 0 40 IJAB CC1=CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@H]2C1 17986978 BERXNMPMOXOUNS-IRXDYDNUSA-N 440.293 4.514 0 40 IJAB O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 19370359 BDXRNJPTNZUEFA-HFZDXXHNSA-N 435.518 4.672 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccccc2F)C1 19580176 SQEIGFGNEKWYRS-RUZDIDTESA-N 436.552 4.717 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(Cl)cc2)S1(=O)=O 20063502 XTIBOCSEPQBMJV-UHFFFAOYSA-N 438.936 4.908 0 40 IJAB CSc1nc(C)c(CCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c(C)n1 26364682 IFWKKXTZLGFSLQ-INIZCTEOSA-N 442.610 4.570 0 40 IJAB Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3C[C@@H](C)C[C@@H](C)C3)c(O)n2n1 34871150 BFGPWIUEHZHZRY-BFQNTYOBSA-N 435.391 4.635 0 40 IJAB COc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](c2nnc(Cc3ccc(F)cc3)o2)C1 35596964 RFULALDIMOFJKD-OAHLLOKOSA-N 444.894 4.873 0 40 IJAB Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1 40396981 KZDDPLKZMACTJI-UHFFFAOYSA-N 437.478 4.883 0 40 IJAB O=C(NCc1ccccc1Cn1cccn1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1 48325011 YACTXTHPVAEBSH-LEWJYISDSA-N 428.561 4.907 0 40 IJAB CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1 57487910 APLWWHYZUYMNSI-UHFFFAOYSA-N 436.002 4.841 0 40 IJAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2c1nnc(-c2ccccc2)o1 71889600 MZPUCSTZULZHKM-GOSISDBHSA-N 443.956 4.657 0 40 IJAB COc1cccc(C(=O)N2CC[C@@](Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)C2)c1 72391061 KFHFCFHSAHRPOG-NDEPHWFRSA-N 442.559 4.525 0 40 IJAB O=C(CCn1ncc2ccccc21)N[C@H]1CCCc2c1cnn2Cc1ccc(Cl)cc1 72396964 NRZHVWCKWUXFKU-NRFANRHFSA-N 433.943 4.518 0 40 IJAB COc1ccc(C2(CNC(=O)c3sc(-c4ccc(F)cc4)nc3C)CCOCC2)cc1 72402548 ANHRBABBLZIENL-UHFFFAOYSA-N 440.540 4.744 0 40 IJAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)N(Cc2ccoc2)C2CCCCC2)cc1 95467033 VAVWDMDTTFEWHK-UHFFFAOYSA-N 433.574 4.675 0 40 IJAB COc1ccccc1CNC(=O)c1cc(-c2cnc(-c3ccccc3)nc2)cn1CC1CC1 96037744 RHSWEFATMWFJGP-UHFFFAOYSA-N 438.531 4.961 0 40 IJAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5cccnc5)cc34)cs2)cc1 96154437 PAHOMPMZRKCURI-UHFFFAOYSA-N 442.500 4.952 0 40 IJAB COc1cc(OC)c([C@H]2Nc3nonc3N=C3C[C@@H](c4ccccc4)CC(O)=C32)cc1OC 102832982 ZIRQMJOMGXZTBH-JLCFBVMHSA-N 448.479 4.724 0 40 IJAB Cc1cccc(C)c1NC(=O)[C@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 220375768 RRAONGPWDJYECV-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB Cc1cc(C)c(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 220432874 AJMNZUWJXQAZGD-CQSZACIVSA-N 429.369 4.712 0 40 IJAB CCc1cccc(C)c1NC(=O)[C@H](CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222506070 FRTAGJJEVGRJRW-SFHVURJKSA-N 426.941 4.533 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223096188 LYHFUGYENZPCGL-SFHVURJKSA-N 447.044 4.948 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1 223115181 YSMJETUPDMGFDT-SANMLTNESA-N 444.575 4.622 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl 223673776 XIICWUYIRUDUON-NRFANRHFSA-N 448.966 4.752 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 223827091 UPXLIXUVZGJZIF-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB Cc1ccc(SCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 224055111 JGIYEVJLROKTAT-SFHVURJKSA-N 430.589 4.948 0 40 IJAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224229683 PVRULPJNGVGFMI-IBGZPJMESA-N 430.976 4.525 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 224999567 RNFJLJKGMYQUPF-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB O=C1CCCN1c1ccc(NC(=S)NCCSCc2c(F)cccc2Cl)cc1 225369137 RKPDOCXOJXPRKF-UHFFFAOYSA-N 437.993 4.826 0 40 IJAB C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 253502017 WOJKRRDDERNLBU-GFZDIGGRSA-N 430.629 4.973 0 40 IJAB Cc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@H](Cc4cccc5occc45)C3)c2)n1 257280898 OMVSLZYFBJLCJH-HXUWFJFHSA-N 429.520 4.567 0 40 IJAB Cc1cccc(CN2CCCC[C@H]2c2cc3nc(C)c(CCC(=O)NC4CC4)c(C)n3n2)c1 257309640 UBTVAVUEOJFFNO-VWLOTQADSA-N 445.611 4.593 0 40 IJAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260943107 TZBNXTFUXFLMBV-AOMKIAJQSA-N 449.016 4.641 0 40 IJAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 408560986 SSWNBWBDLMHSAW-UHFFFAOYSA-N 446.620 4.736 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCCC1 408610836 WFODSMXZCBBQEM-UHFFFAOYSA-N 446.878 4.704 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(F)cc2)cc1 408624634 QXWMYYNMKMLKSO-UHFFFAOYSA-N 432.561 4.559 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4cccs4)CC3=O)cc2)cc1C 408639500 XYFRQTSCUAEGCP-SFHVURJKSA-N 449.528 4.936 0 40 IJAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)cc2)c1 408678045 DPSZZELNBWCMPR-IBGZPJMESA-N 438.549 4.819 0 40 IJAB COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C(=O)N1CCCCCC1 408693345 PGHPPDPZKUDQGN-UHFFFAOYSA-N 444.597 4.944 0 40 IJAB O=C(Nc1ccc2sc(C(=O)N3CCOCC3)cc2c1)c1ccc(Cl)cc1Cl 408713337 UBXLBESPEJJMIK-UHFFFAOYSA-N 435.332 4.933 0 40 IJAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]12 408732591 SDOXRMMLZNZKJJ-ZFILCQGISA-N 449.506 4.825 0 40 IJAB CCCSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OC)cc2OC)N1 408991684 QXFIEUOHEYISDQ-NRFANRHFSA-N 425.554 4.760 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc(OC)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409346740 PKZLVDLTLSUQPY-QLVMHMETSA-N 426.479 4.539 0 40 IJAB CCN1CCCCN(C(=O)CC(C)C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562532 PWOYHWDLRKYSCS-QHCPKHFHSA-N 436.596 4.807 0 40 IJAB C[C@H](COCc1ccccc1)Cn1c(-c2ccc[nH]2)nnc1N1CC(C)(C)OC(C)(C)C1 1541887109 CYJDDAONBUDEOE-IBGZPJMESA-N 437.588 4.520 0 40 IJAB CC(=O)C[C@@H]1OCc2cc(O)c3c(c21)O[C@]1(C3)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C 1772591762 ONDQSZKGEZTPGB-PVSCASPBSA-N 428.569 4.850 0 40 IJAB COc1cccc(C(=O)CN2C(=O)CN=C(c3ccccc3C)c3c2sc(C)c3C)c1 930319 KCSSUAMQNRKFTA-UHFFFAOYSA-N 432.545 4.749 0 40 IJAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2cccc(Cl)c2)cc1OC 2237542 GSVPMEBEARYBGZ-BOPFTXTBSA-N 442.924 4.828 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCC(C)CC3)c(Cl)cc2Cl)c1 3292229 UCUXOQZVQNJPKV-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1cccs1 3534542 VEUXMWLYXDYOQJ-UHFFFAOYSA-N 444.969 4.710 0 40 IJAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2 4237402 VBCIXHOARCWYRL-FXAWDEMLSA-N 426.541 4.990 0 40 IJAB biogenic,in-vitro CCOc1cc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)cc(OCC)c1OCC 5441243 QQJQYVIOHVFPDI-UHFFFAOYSA-N 426.513 4.652 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 6878437 QSUOAAJKHIHMGV-UHFFFAOYSA-N 448.548 4.770 0 40 IJAB Cc1c(CCC(=O)NC[C@@H](O)c2ccccc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 8791480 HGEAVJBUVNBTMA-JOCHJYFZSA-N 445.515 4.509 0 40 IJAB biogenic CCOc1ccccc1NC(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 8862070 BUHWPLCIFDHYBK-UHFFFAOYSA-N 425.535 4.532 0 40 IJAB Cc1ccc(-c2nc(C(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)cs2)cc1 8965662 WXVZYBVEQQNBQJ-JOCHJYFZSA-N 447.560 4.539 0 40 IJAB C[C@H](COc1ccccc1)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 8983387 HSEMBEHQNRVZQW-BEXDPUPVSA-N 442.540 4.551 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)NCCc1ccccc1 9095203 FGOZBPRIKOWWTK-HHHXNRCGSA-N 437.543 4.771 0 40 IJAB Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1ccc(Cl)cc1)n2C 9153654 FYITWIPXEOJLOS-UHFFFAOYSA-N 443.934 4.713 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3C)o2)c1 9226282 PSNAXSXEKMABCE-UHFFFAOYSA-N 431.901 4.544 0 40 IJAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)C(c1ccccc1)c1ccccc1 9315025 ATVVESMGWVWCST-UHFFFAOYSA-N 433.533 4.605 0 40 IJAB Cc1c(C)n(-c2nccs2)c2ncn3nc(-c4ccccc4Br)nc3c12 9341153 MZMPFEIGORVKFG-UHFFFAOYSA-N 425.315 4.571 0 40 IJAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1 9377080 FMZZUSNZFAQFJK-CQSZACIVSA-N 445.928 4.502 0 40 IJAB CCOc1ccccc1OCCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1 9396779 HMHPSJUSFACCSX-UHFFFAOYSA-N 425.510 4.575 0 40 IJAB C[C@H](C(=O)Nc1ccc(Cl)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9425548 MKJBBPJGUOMKPU-MRXNPFEDSA-N 444.940 4.926 0 40 IJAB CCOc1ccc(Oc2ccc(NC(=O)c3nn(CC)c(=O)c4ccccc34)cc2)cc1 9587085 LHFFJIQRWPJFOI-UHFFFAOYSA-N 429.476 4.860 0 40 IJAB Cc1ccc(-n2cnnc2SCC(=O)N[C@H](c2ccccc2)c2cccs2)c(C)c1 9789376 AYTQLLCZMBXAHU-JOCHJYFZSA-N 434.590 4.944 0 40 IJAB CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2cc3c(cc2s1)OCO3 10068142 FVOFQSYXFVYDMB-UHFFFAOYSA-N 437.565 4.502 0 40 IJAB COc1ccc2c(c1)OCC([C@@H]1Nc3ccccc3C(=O)N1c1ccc(OC)cc1OC)=C2 10950769 UCIUHWQAYDQIOJ-RUZDIDTESA-N 444.487 4.587 0 40 IJAB COc1cccc(NC(=O)N2CCn3cccc3[C@H]2c2ccc(Br)cc2)c1 12344066 ZQERQHWFQOEXNV-HXUWFJFHSA-N 426.314 4.896 0 40 IJAB CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 12597846 BVSDFCPZSHNUDV-AWEZNQCLSA-N 430.961 4.603 0 40 IJAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(OC(F)F)cc1 13041905 XDMAJIZPRDBGKI-BJMVGYQFSA-N 447.869 4.630 0 40 IJAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)n(-c2ccccc2)n1 13057645 VVUASHBRNUUAQS-UHFFFAOYSA-N 447.564 4.874 0 40 IJAB O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1cccc(Cl)c1Cl 13129398 KJLUADYTQKJZND-UHFFFAOYSA-N 435.332 4.724 0 40 IJAB COc1ccc2c(c1)c(C(=O)CSc1nnc3c(n1)[C@@]1(C)CC[C@@H]3C1(C)C)c(C)n2C 13566618 LHWWAVHDBGOSHI-UPCLLVRISA-N 436.581 4.830 0 40 IJAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]2CCCN21 13591804 PGYPRCDEEGWUJY-WWQFTLRMSA-N 438.527 4.604 0 40 IJAB COc1ccc(Br)c(C(=O)Nc2nnc(SCc3ccccc3)s2)c1 14582472 HKZFOUOJRMBMCO-UHFFFAOYSA-N 436.356 4.854 0 40 IJAB Cn1c(=O)n(CCC(=O)Nc2ccccc2-c2nc3ccccc3s2)c2ccccc21 14779211 MYNWEQBDHJRSJH-UHFFFAOYSA-N 428.517 4.646 0 40 IJAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2 16428709 STGRQWMQMIYBFP-NAZSJPOASA-N 431.895 4.550 0 40 IJAB O=C(OCc1cc(-c2ccco2)on1)C1CCN(C(=O)c2cccc3ccccc23)CC1 16699193 RMPLZEHHHUSQQE-UHFFFAOYSA-N 430.460 4.683 0 40 IJAB Cc1cc(C)nc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)n1 18210828 DIJBZYOAXQKGBC-XDHOZWIPSA-N 438.409 4.752 0 40 IJAB COc1ccc(OC)c(CN2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1 19565004 JJBNTIOXTJHYJD-UHFFFAOYSA-N 435.446 4.947 0 40 IJAB Cc1nc([C@@H]2CCCN2C(=O)CC2CCCC2)nc2c1CCC(=O)N2CC1CCCCC1 19743168 QUJXRLJTEZLQDE-QFIPXVFZSA-N 438.616 4.888 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 21121558 BYQPJCOOTSATNZ-GJZGRUSLSA-N 433.426 4.717 0 40 IJAB CCCOc1ccccc1NC(=O)CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1 23055100 HJWCJRKZVGJOEC-UHFFFAOYSA-N 449.517 4.641 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1 25576790 SKSPUQUIWLYCRK-FQEVSTJZSA-N 442.972 4.694 0 40 IJAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)N[C@@H](c1ccc(F)cc1)c1cccs1 25811675 ZCWJEWAKZDACIA-QHCPKHFHSA-N 425.481 4.527 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1C(=O)N1CCCCCC1 26119637 BPWBDPOTZMXTIQ-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB Cc1cccc(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1 27024667 BCBRMQGEGSWPJR-DVQDXYAYSA-N 442.799 4.807 0 40 IJAB Cc1ccccc1NCc1nnc(SCC(=O)NC2CCCC2)n1-c1cccc(C)c1C 27753260 MFDSMDVCIGJAMC-UHFFFAOYSA-N 449.624 4.956 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 28208455 SVROUIZBXJYEQA-UHFFFAOYSA-N 429.369 4.595 0 40 IJAB CCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nc(CCCC)no3)nnc12 32761072 PFDVEIMCEDNOCE-OAHLLOKOSA-N 440.573 4.813 0 40 IJAB Cc1cc2occ(CC(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)c2cc1C(C)C 32893712 OSGMEQAPBZHHOC-UHFFFAOYSA-N 447.579 4.626 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)c1 38771464 IPOPYCQTEZHTGX-QGZVFWFLSA-N 434.989 4.622 0 40 IJAB CCc1ccc([C@H](NCC(=O)Nc2ccc(N3CCCC3=O)cc2)c2cccc(F)c2)cc1 57273660 KOXKOCSGGMVKAH-MHZLTWQESA-N 445.538 4.833 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3cc(C)[nH]c3c2=O)cc1 67237257 PTWLKBHKVIEPIZ-UHFFFAOYSA-N 444.560 4.550 0 40 IJAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc4c3ccn4CCC(C)C)n2)cc1 71284637 ILOVCICBPYGNFD-UHFFFAOYSA-N 444.535 4.558 0 40 IJAB CC(C)(C)OC(=O)N1CCN(c2ncccc2[C@H]2CCCCN2Cc2ccccc2)CC1 72216489 UFYVVWLUODGGAV-HSZRJFAPSA-N 436.600 4.866 0 40 IJAB Cc1ccccc1C1CC(N(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)C2CC2)C1 72295505 PGOJOQFOCCOITE-UHFFFAOYSA-N 446.572 4.594 0 40 IJAB Cc1cc(C)nc(Nc2ccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)n1 79464484 LTAFOZCOLQBCIG-UHFFFAOYSA-N 436.943 4.614 0 40 IJAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)N(C)Cc5ccccn5)cc34)co2)cc1 96154282 UBNPHMZTWVVBIA-UHFFFAOYSA-N 440.459 4.826 0 40 IJAB CCCOc1ccc(N2C[C@H](C(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 103717707 UJAPREISLTWELI-MRXNPFEDSA-N 445.357 4.846 0 40 IJAB CC(C)C[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccccc1 216346063 QDUBFTFGCRDCDG-IBGZPJMESA-N 443.396 4.663 0 40 IJAB CCc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 220376569 XUXZXTZFHGATSA-LBPRGKRZSA-N 448.894 4.714 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220689583 GCBIIHCHPDWYMY-YVEFUNNKSA-N 447.359 4.555 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C 222708389 QKSQXRGKAVGVRL-SFHVURJKSA-N 430.589 4.699 0 40 IJAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 222941604 DKUJQJVJOKMKEN-OAQYLSRUSA-N 437.540 4.859 0 40 IJAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(C)cc2)o1 223003652 BRMVZPSSGRGGLZ-NHCUHLMSSA-N 425.579 4.753 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 223407485 QAXWLMAGUUEIPR-VWLOTQADSA-N 448.994 4.967 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1 223852830 ZZHZMFZNPSORIM-IBGZPJMESA-N 442.987 4.975 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(CC)cc1 223981596 CBPPWAXTBCTBAQ-RUZDIDTESA-N 438.612 4.914 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCCC3)ccc2C)cc1 224062509 LEEGDCNPRNQJLF-UHFFFAOYSA-N 430.570 4.647 0 40 IJAB Cc1ccc(C(=O)NCCSC2CCCCC2)cc1N(C)S(=O)(=O)c1ccccc1 224293516 VKOXATATWFDMFX-UHFFFAOYSA-N 446.638 4.616 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 224670059 IYFFYRPBOKCFKX-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1Br 224924255 YMVGAHYRSBPJMB-VQTJNVASSA-N 441.398 4.977 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1 224978651 SXSDINHVYIXXNN-IBGZPJMESA-N 442.987 4.628 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1 225169965 YZLBAUCBDLILJZ-LJQANCHMSA-N 430.589 4.950 0 40 IJAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C1CCCC1)Nc1ccccc1 225501493 UOXVKFFRYFFPBR-RPWUZVMVSA-N 445.592 4.609 0 40 IJAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CC 225540045 UTUDJYYKNOGXKB-OAQYLSRUSA-N 445.401 4.715 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2C)c1 225767626 ZZOQBEPJDRXVCZ-UHFFFAOYSA-N 446.638 4.818 0 40 IJAB CCCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1C(=O)OCC 225774802 QHBCIZMQXWRZNV-UHFFFAOYSA-N 443.515 4.868 0 40 IJAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)Cn3c(C)nc4ccccc43)o2)c1 257282967 OWBIMDWUYANMMU-XMMPIXPASA-N 444.535 4.686 0 40 IJAB COc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5cnn(C(C)C)c5)C4)nn3c2)c1 306132597 LNJBQZKCCVYZRP-JOCHJYFZSA-N 430.556 4.562 0 40 IJAB Cc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408547259 XUEUWDDXLHTUML-UHFFFAOYSA-N 437.005 4.641 0 40 IJAB COc1ccc2c(c1)OC[C@H]2CC(=O)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 530564032 GGBWDXGRWOKLNJ-VGSWGCGISA-N 435.499 4.844 0 40 IJAB CC(C)N1CCOc2ccccc2CCCCC2(CCN(Cc3cccnc3)CC2)C1=O 643563752 RGXAIWLYMIJSLY-UHFFFAOYSA-N 435.612 4.706 0 40 IJAB Cc1sc(NC(=O)c2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C 1355595 DHLUPJINLWOSKW-UHFFFAOYSA-N 449.532 4.645 0 40 IJAB C[C@@]12COc3c(Br)cc(Br)cc3[C@H]1c1sc(=O)[nH]c1SC2 1431700 AYCROMNCFXIXCY-XPTSAGLGSA-N 449.189 4.598 0 40 IJAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2395974 GZQGBZYYXQZHMB-INIZCTEOSA-N 435.904 4.534 0 40 IJAB Cc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1Cc1ccccc1 3332782 DBHWAXVGFWBWSO-UHFFFAOYSA-N 439.541 4.628 0 40 IJAB COc1ccccc1C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC 3446692 CBUDEDQQMICFDL-UHFFFAOYSA-N 446.528 4.686 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 6190560 HSZRGDPKGPXDNY-RUZDIDTESA-N 439.559 4.552 0 40 IJAB CN(C)CCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3O)c2[C@@H]1c1ccc(Cl)cc1 8845493 CZEYOONATWUTGQ-NRFANRHFSA-N 445.350 4.586 0 40 IJAB CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 8870983 YPJDJINIIPNVCU-UHFFFAOYSA-N 432.505 4.685 0 40 IJAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1Cl 9059138 JYNPNAXSWDDETH-UHFFFAOYSA-N 436.368 4.773 0 40 IJAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 9063356 KLPGHOBSLLOBGE-UHFFFAOYSA-N 427.976 4.673 0 40 IJAB Cc1ccccc1CNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 9250379 UBSVHDNOJBPCGA-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nn(CC(C)C)c3nc4ccc(OC)cc4cc23)c1 9292341 YZAIKKHYISFHSN-UHFFFAOYSA-N 434.496 4.519 0 40 IJAB O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCCC[C@@H]1c1cccnc1 9411084 IRPULAJQASJBJI-ZHALLVOQSA-N 445.445 4.899 0 40 IJAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)coc2c1C 9430915 LNYOGAPAUNMFMR-MRXNPFEDSA-N 440.565 4.651 0 40 IJAB COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSCc2ccco2)c1OC 9444051 HWJUUBZTMLKZPM-GOSISDBHSA-N 442.562 4.969 0 40 IJAB O=C(Nc1ncc(Cc2ccccc2)s1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 9671234 KLNSOTXBHPBXAR-OAQYLSRUSA-N 443.528 4.533 0 40 IJAB O=S(=O)(c1ccc(SCc2ncc(-c3ccccc3)o2)nc1)N1CCCCCC1 9793872 OHKLKVCQYVAWDZ-UHFFFAOYSA-N 429.567 4.594 0 40 IJAB COc1ccc(-n2nnnc2S[C@@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1 9883118 UVTPXXOLYOLFSQ-JOCHJYFZSA-N 445.548 4.760 0 40 IJAB CC(=O)c1sc(NC(=O)CCCS(=O)(=O)c2ccc(C)cc2)nc1-c1ccccc1 9912652 NHUSFPLHHWMMQD-UHFFFAOYSA-N 442.562 4.514 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nc3sc(C)cc3c(=O)n2Cc2ccco2)c1 9970680 UTKRLRDNUWKJLK-UHFFFAOYSA-N 439.562 4.755 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)c1C 9983486 UGKUJDXVEKRXOE-UHFFFAOYSA-N 428.533 4.863 0 40 IJAB COc1ccc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2c1 10166294 DKQYUCAOVWVQDU-UHFFFAOYSA-N 428.366 4.636 0 40 IJAB CCc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 10381572 UMBRDDJVBZLSKF-UHFFFAOYSA-N 448.548 4.564 0 40 IJAB COc1ccc([C@H]2Nn3c(C)ccc3S[C@H]2C(=O)Nc2ccc(F)c(Cl)c2)cc1 11115330 JSWMMWJSAPKOKU-WOJBJXKFSA-N 431.920 4.995 0 40 IJAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 11712032 UKHYIJHRJGTJLO-HSZRJFAPSA-N 436.556 4.933 0 40 IJAB COc1cc([C@@H]2c3cccn3CCN2C(=O)Nc2cccc(Cl)c2)cc(OC)c1OC 12344741 LOAAIGOZKRMIOQ-OAQYLSRUSA-N 441.915 4.804 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12552896 WTCMAJBTWYFLJY-UHFFFAOYSA-N 447.482 4.847 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cccc(NC(=O)c2cccs2)c1 12777561 PLSCCJWYUSLGCA-SFHVURJKSA-N 425.579 4.629 0 40 IJAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)C1=O 12871529 YHMSNUDCNDSTOS-DEOSSOPVSA-N 449.894 4.538 0 40 IJAB CCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCCc3c[nH]c4ccccc34)c(Cl)cc12 12884424 SZXLCQJZRUOPQX-CQSZACIVSA-N 438.911 4.616 0 40 IJAB biogenic Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)c2ccco2)cc1 13002277 VGYMQRKOZKFAMF-UHFFFAOYSA-N 428.492 4.607 0 40 IJAB COc1ccccc1NC(=O)[C@H](C)OC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13015580 CIXOXWPJJIBSRW-XYTVBORESA-N 435.611 4.568 0 40 IJAB CCCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1 16060827 WKRWBEYARNSMSP-LBPRGKRZSA-N 436.364 4.699 0 40 IJAB O=c1/c(=C/c2ccc(-c3ccccc3Cl)o2)sc2nc(/C=C/c3ccccc3)nn12 16807457 IOJCCYJILJBQSC-ZXTVHIMQSA-N 431.904 4.783 0 40 IJAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cn2)cc1C 16845382 IVEKRQYKZBGEBV-UHFFFAOYSA-N 445.338 4.546 0 40 IJAB COc1ccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(OC)cc2)CN3C(=O)C2CCCC2)cc1 19555439 XYELGPIOHYUJEG-ZONZVBGPSA-N 448.607 4.711 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2C)cc1 20104571 NPKRYPPYKWERIT-HSZRJFAPSA-N 434.561 4.912 0 40 IJAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccccc1OCc1ccccc1)SCC(O)=N2 20715889 LDDLIGAKYJSNGI-QFIPXVFZSA-N 443.532 4.974 0 40 IJAB Cc1cn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1 21522239 SJKZNQJLXCNRET-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB COC(=O)c1ccccc1C(=O)N(C[C@H]1CCCO1)c1nc2c(Cl)cccc2s1 22894118 XFLMBLUVNGXRCS-CYBMUJFWSA-N 430.913 4.562 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1cccc(Br)c1 22906970 HCUQJFFUWOTNOM-HXUWFJFHSA-N 425.326 4.572 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2c(C)cc3nc(NN)sc3c2C)c(Br)c1 45890329 XOSXZXXDMJXXBC-UHFFFAOYSA-N 449.374 4.596 0 40 IJAB O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1 48325008 YACTXTHPVAEBSH-RTWAWAEBSA-N 428.561 4.907 0 40 IJAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 58159592 VKOXVGBZIOCXHQ-UHFFFAOYSA-N 440.758 4.610 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCC(c3ccccc3)CC2)c(O)c1)c1cc(F)cc(F)c1 58414297 WOEVKCAXGPVMKW-UHFFFAOYSA-N 436.458 4.943 0 40 IJAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4cccc(Cl)c4)OC3=O)cc2)cc1 59195164 FYNBVSATOSXHQO-BKUYFWCQSA-N 433.847 4.912 0 40 IJAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 64558152 KIOFDVOWFBABKN-HXUWFJFHSA-N 439.920 4.980 0 40 IJAB CCO[C@H](C)c1noc(CN2CCC[C@@H]2c2nc(-c3ccccc3C(F)(F)F)c[nH]2)n1 72308672 RVKRKRSPEZAAIH-CXAGYDPISA-N 435.450 4.913 0 40 IJAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2cc3ccccc3o2)C1 72344831 WXDLILUMUVZNAW-OAQYLSRUSA-N 428.536 4.808 0 40 IJAB COc1c(C)cccc1C(=O)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 72371716 BOBKOPOFKPXXKJ-QGZVFWFLSA-N 439.943 4.631 0 40 IJAB Cc1cccnc1CNC(=O)C1(Cc2cccc([C@@H]3CCCN(C(C)C)C3)c2)CCOCC1 72372271 MHFYPHJFQWWZSC-RUZDIDTESA-N 449.639 4.634 0 40 IJAB Cc1cc(C)n(CC2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)n1 90560604 GOWOSWVIZPBVFN-UHFFFAOYSA-N 428.886 4.523 0 40 IJAB Cc1cc(Oc2ncccn2)ccc1NC(=O)[C@]1(C)CCCCN1C(=O)c1ccccc1 96006703 XTTZKEZJKOQYRR-VWLOTQADSA-N 430.508 4.601 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(-c4ncn(C)n4)cc3)cccc2c1=O 96011823 UNRIHVXZMNWCAS-UHFFFAOYSA-N 436.471 4.816 0 40 IJAB CC(C)Oc1ccc(CN[C@@H](c2cc(O)n3nc(C4CCOCC4)cc3n2)C(C)C)cc1 100730067 XDKOQDTZBLBAOX-RUZDIDTESA-N 438.572 4.603 0 40 IJAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1)S(C)(=O)=O 113963689 PMRPYNMYOZJQHC-UHFFFAOYSA-N 444.503 4.800 0 40 IJAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O 205708916 VOYYCQZIBRRFRK-YBFXNURJSA-N 445.924 4.907 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccn1)c1ccccc1 223415078 WLARSHVLJGAAOC-DEOSSOPVSA-N 435.955 4.921 0 40 IJAB COC(=O)c1ccc(N(C)Cc2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 223416046 SCMYCTXJMIVYPU-UHFFFAOYSA-N 444.940 4.564 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 223438112 HLYQKMBWXPOGFE-OAQYLSRUSA-N 428.548 4.543 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1cc(C)ccc1C 223445200 CDFGJZMHLKCRSJ-SANMLTNESA-N 446.566 4.761 0 40 IJAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1)c1ccccc1C 224045479 KGZLRPAEQWAZHG-HSZRJFAPSA-N 438.549 4.686 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)cc1C 224126781 UAXCVXIPHAVIAN-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224354359 XFPGRECXCAFSNF-FQEVSTJZSA-N 436.980 4.656 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 224791944 AKCWFUARKDTBGX-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 225128573 WIEYBMGMUFMIOU-LEWJYISDSA-N 426.626 4.869 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 225167859 BWOXFAOKHZYEMI-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225664798 GDRWXKXYJCGTMW-JTSKRJEESA-N 448.579 4.920 0 40 IJAB Cc1cnccc1C(=O)N1CCC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)C1 253602093 HUCPIERWMFBEBL-VDZJLULYSA-N 435.494 4.550 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2ccncc2)CC1 257206359 BDAICVHFNIMTEL-UHFFFAOYSA-N 431.555 4.849 0 40 IJAB CCn1cc(CCc2nc(NCCOc3cccc(F)c3)ncc2C(=O)O)c2ccccc21 257295249 QXOWEKYYIYFDLC-UHFFFAOYSA-N 448.498 4.565 0 40 IJAB CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc(Br)c1O 260783920 UMAQSFPYIIQMLX-ZTFRIQLXSA-N 434.359 4.538 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 408656675 GEMJPPMJXBKKAI-UHFFFAOYSA-N 446.503 4.996 0 40 IJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 408694417 GKKDYHACAIZAAH-NRFANRHFSA-N 444.940 4.937 0 40 IJAB COc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409097403 MLLBIJQQSKVRRC-VGOFMYFVSA-N 442.096 4.862 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2n[nH]c(NC(=O)c3c[nH]cc3-c3ccc(F)cc3)c12 506977128 FPMGNVNBJPJQIJ-UHFFFAOYSA-N 432.434 4.642 0 40 IJAB COc1c(C)cccc1C(=O)Nc1ccc(I)cc1C(F)(F)F 624105 NPWIXTXEPWSFOR-UHFFFAOYSA-N 435.183 4.879 0 40 IJAB CC(C)(C)NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 845184 WKKYNTURRZHJQO-UHFFFAOYSA-N 441.251 4.706 0 40 IJAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cc(C)cc(C)c2)c1C 872040 RUUDYYYDUZEHNX-UHFFFAOYSA-N 436.533 4.893 0 40 IJAB C[C@@](O)(CSc1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 1388624 TXWPYTALJQAOHG-MRXNPFEDSA-N 434.277 4.950 0 40 IJAB COc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCN(C)CC2)cc1 1448834 AOLKQLDKORQQFW-QFIPXVFZSA-N 439.581 4.556 0 40 IJAB Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1Oc1ccccc1 1907689 BRJHNKZWKCLQHD-CQSZACIVSA-N 439.464 4.712 0 40 IJAB Cn1c(SCC(=O)c2cccc(Br)c2)nc2sc3c(c2c1=O)CCCC3 2396811 MVWIIEBQTUXHSV-UHFFFAOYSA-N 449.395 4.611 0 40 IJAB COc1cccc(Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc4c(cc32)OCO4)c1 2690310 MABGFRBKZMRRPU-UHFFFAOYSA-N 447.874 4.672 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(F)c(F)cc3c2=O)c1 8603909 QHWKQBBQNZCCMW-UHFFFAOYSA-N 439.483 4.778 0 40 IJAB COc1cc(C(=O)NCCc2ccco2)cc(Br)c1OCc1ccccc1 8938679 OWFKXGZDEXILDJ-UHFFFAOYSA-N 430.298 4.602 0 40 IJAB CSCc1nc2ccccc2n1CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9058223 RFSSFUPOTXOYQQ-UHFFFAOYSA-N 446.580 4.523 0 40 IJAB Cc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 9130326 KYTXUSKOKUOFTG-HXUWFJFHSA-N 443.952 4.738 0 40 IJAB COc1ccccc1Nc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1 9223931 RMVBRAUFQCRFFG-UHFFFAOYSA-N 432.885 4.591 0 40 IJAB CN1CCC2(CC1)C[C@H](NC(=O)c1ccc(COc3ccccc3)o1)c1ccccc1O2 9465011 QZYQPBJZCCRNCH-QFIPXVFZSA-N 432.520 4.577 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2[C@@H]2CCCC[C@@H]2C)cc1 9662094 FMEZVMGZZMUUTN-OXJNMPFZSA-N 440.569 4.706 0 40 IJAB COc1ccc(C(=O)Nc2oc3c(C)cccc3c(=O)c2-c2ccc3c(c2)OCO3)cc1 10232990 STNAOLRHJLAVSJ-UHFFFAOYSA-N 429.428 4.758 0 40 IJAB O=C(Cc1csc(NC(=O)NC2CCCCC2)n1)Nc1ccc(Br)cc1 11027580 BWICJXQQSJFNQW-UHFFFAOYSA-N 437.363 4.541 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)N1CCCC1 12628914 FFNXWIYISIQWGH-WJDWOHSUSA-N 448.953 4.743 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)c(Cl)c1 12817061 NQKZRUQXVVADDL-UHFFFAOYSA-N 441.380 4.617 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)CC(C)C)CC3)c3ccccc3n2)c(C)c1 12818407 XJLOQLJVRMPRSC-UHFFFAOYSA-N 429.564 4.849 0 40 IJAB CCCCN1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12867810 OQEQOEKZETZOAR-BVZFJXPGSA-N 435.955 4.653 0 40 IJAB biogenic Cc1nc(C2CC2)nc2sc(C(=O)N3CCC[C@@H](C(=O)Nc4ccccc4)C3)c(C)c12 12892049 CNRJOJJENUGSDX-QGZVFWFLSA-N 434.565 4.676 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nn(-c3ccccc3)c(=S)s2)cc1 12949428 OETBUZAUADMWBU-GFCCVEGCSA-N 430.580 4.741 0 40 IJAB COc1ccc(NC(=O)Cc2csc(SCc3cc(OC)cc(OC)c3)n2)cc1 13010340 IIMXPESEBWHSOJ-UHFFFAOYSA-N 430.551 4.642 0 40 IJAB COc1cccc(CN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13026973 OUSZTPACQGWLGV-DEOSSOPVSA-N 432.520 4.731 0 40 IJAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(-n3ccnc3)cc2)c(OC)c1 14094552 BMOZCIRCVYHVDT-DEOSSOPVSA-N 426.476 4.661 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(C)n(C3CC3)c1=S)CC2 14242040 VRYSTGRQRQPHHU-QHCPKHFHSA-N 436.581 4.680 0 40 IJAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1cc(=O)c2ccccc2o1 14502662 UIDHAUHYYTXAMC-UHFFFAOYSA-N 435.483 4.635 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(OC)cc3)cc12 17315982 ATLMNLNFELQNMO-UHFFFAOYSA-N 434.521 4.534 0 40 IJAB C=Cn1ncc(CN2CCC[C@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c1C 19219908 WDOYLMPLNPJVET-SFHVURJKSA-N 430.474 4.599 0 40 IJAB COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCn2ccnc2C(C)C)cc1OC 19454493 AUVGUNWYPCEHAH-PLWWPAAYSA-N 425.573 4.502 0 40 IJAB CC[C@H]1c2ccsc2CCN1C(=O)c1cc(C2CCN(C(=O)C3CCCC3)CC2)no1 19500993 VLSZHMOLGOJLOL-FQEVSTJZSA-N 441.597 4.782 0 40 IJAB CN(C)C(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccccc2F)C1 19580179 SQEIGFGNEKWYRS-VWLOTQADSA-N 436.552 4.717 0 40 IJAB COc1ccc(Cc2ccc([C@@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)nc2)cc1 19692286 YKKSGFVIBUWYAA-SANMLTNESA-N 434.584 4.649 0 40 IJAB CC(C)NC(=O)c1cccnc1[C@@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1 19709387 AQHHTBBSVWXXBS-OAQYLSRUSA-N 427.548 4.907 0 40 IJAB Cc1c(Cl)cccc1N(CC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccc1 20044561 XFRHOEVEZHTZFB-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB Cc1cc(C)cc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449461 IZYTYSJUYRZLRT-QGZVFWFLSA-N 438.524 4.835 0 40 IJAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C 23046394 RMFCPRDLWAXMOK-LJQANCHMSA-N 434.540 4.627 0 40 IJAB COc1ccc(OCc2cc(C(=O)NCc3ccc(OC(F)F)c(OC)c3)c(C)o2)cc1 24076536 GGDRONZFOHHESM-UHFFFAOYSA-N 447.434 4.716 0 40 IJAB Cc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CC3)nc(N)c2c1C 25050572 MCXRTQMFCFOLJK-UHFFFAOYSA-N 428.612 4.761 0 40 IJAB Cc1nc2ccccc2c(=O)n1CCC(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 29778488 YTFJNHROZITPRF-UHFFFAOYSA-N 446.890 4.585 0 40 IJAB C[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(F)cc1 30753388 UVAQQVXAYMWLSU-CYBMUJFWSA-N 447.359 4.556 0 40 IJAB CCN1C[C@H](CN(C)C(=O)c2cc(-c3cccs3)nc3onc(C)c23)Oc2ccccc21 32856139 KFYMPXYEGIUFIG-INIZCTEOSA-N 448.548 4.619 0 40 IJAB O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCC1 36398404 YFDAKISXWHCURY-UHFFFAOYSA-N 433.744 4.684 0 40 IJAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3oc4c(c3C)C(=O)CCC4)n2)c(F)c1 40132039 IKFWXPFCNKRIKQ-UHFFFAOYSA-N 427.457 4.580 0 40 IJAB COc1ccc([C@H]2CC(O)=Nc3c2cnn3Cc2ccccc2Cl)c(OC)c1OC 49547325 JLRQOYKWHSFPRA-OAHLLOKOSA-N 427.888 4.734 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488065 DVFVKZNLFSOROF-CYBMUJFWSA-N 433.986 4.594 0 40 IJAB Cn1c(C(=O)OCc2csc(-c3ccccn3)n2)c(Br)c2ccccc21 58162208 BNVDDLYDMAELTR-UHFFFAOYSA-N 428.311 4.816 0 40 IJAB CCOc1ccc([C@H](NC(=O)CCCNC(=O)NC2CCCCC2)c2ccccc2)cc1 58775210 AWQOVFDKNVNFAR-RUZDIDTESA-N 437.584 4.703 0 40 IJAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccccc4Cl)ccn3n2)cc1 67260989 AYOGPGVUGOXQON-UHFFFAOYSA-N 448.954 4.646 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@H]([C@@H]3CC(=O)c4c(ccc5ccccc45)O3)C2)[nH]n1 72342298 SXURTZARCXLYLX-JTSKRJEESA-N 431.536 4.747 0 40 IJAB CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)c1 72359171 FZZMMFLQLOHESI-HSZRJFAPSA-N 442.563 4.831 0 40 IJAB O=C(Nc1nc2ccc(F)cc2s1)c1ncc(Br)cc1Br 95939844 FFPFAVBSEVOYOI-UHFFFAOYSA-N 431.084 4.608 0 40 IJAB O=C(Cc1cccc2ccccc12)N1CCC(Oc2ncccc2Br)CC1 96096961 XYKIKWNYROKQHQ-UHFFFAOYSA-N 425.326 4.610 0 40 IJAB C[C@H](NC(=O)CSc1ccccc1C(=O)NCc1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2 102421999 NKWVOXKKYKIWCH-BOSXTWCSSA-N 428.623 4.711 0 40 IJAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(C)cc1 113965752 QPUUNQOLMIVBKH-FQEVSTJZSA-N 437.005 4.771 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccccc2F)cc1 164988090 RACXOCVBGAWECE-UHFFFAOYSA-N 426.513 4.585 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1Cl 220372812 SKQCWKYCWLHUCW-UTKZUKDTSA-N 437.005 4.707 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 222639308 UYAIYRWCNUEKBQ-QFIPXVFZSA-N 448.966 4.970 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1 222944244 TUMIJWDEWXBQTF-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1 223134254 LVPQQXDJDFEHAJ-AREMUKBSSA-N 428.576 4.704 0 40 IJAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCCOCC)c1ccccc1 223415555 DHWFDUHANJMFQU-HSZRJFAPSA-N 430.976 4.753 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 224354039 PCTOSCWXALUDBN-JOCHJYFZSA-N 430.589 4.619 0 40 IJAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c2ccccc2)cc1 224398093 NGZLZYJSIWFTQK-RUZDIDTESA-N 448.588 4.753 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 224791895 AKCWFUARKDTBGX-GOSISDBHSA-N 438.549 4.604 0 40 IJAB CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OCC 225751891 NHFZNFNNAGBINP-QGZVFWFLSA-N 441.597 4.967 0 40 IJAB COc1cc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1-c1ccc(C(=O)O)o1 226355413 FTBBPLUGDUIADN-UHFFFAOYSA-N 438.505 4.904 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4ccc5c(c4)ncn5C)C3)c2)cc1 257206980 BFRXUVVKADFNEX-OAQYLSRUSA-N 440.547 4.972 0 40 IJAB Cc1nc([C@H]2CCCN(Cc3cccc(F)c3)C2)nc(C)c1CC(=O)NC1CCCCC1 257252170 JTUQUSBFLDRRAI-NRFANRHFSA-N 438.591 4.604 0 40 IJAB COc1ccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)c2)cc1 257338550 YXXLONJUYJQPGX-LJQANCHMSA-N 430.552 4.687 0 40 IJAB Cc1cc(Nc2ccc(F)cc2)cc([C@@H]2CCN(C(=O)c3cc4nc(C)cc(C)n4n3)C2)n1 257338937 YZNHEQKCIQAPHJ-GOSISDBHSA-N 444.514 4.562 0 40 IJAB CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 408619139 GGIUTMKFNANOPZ-OVKIHRCZSA-N 437.495 4.648 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSc2ccccc2)ccc1C 409409839 JEZSAXBBANQFOO-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB O=S(=O)(Cc1ccc(Cl)cc1Br)Nc1csc(-c2ccccn2)n1 508066681 DJBWKDCTCVYBPJ-UHFFFAOYSA-N 444.763 4.563 0 40 IJAB Cn1nccc1CCC(=O)N1CCCCCCOc2ccccc2Oc2ncccc2C1 643576405 XBFPDVVJFGQIBC-UHFFFAOYSA-N 434.540 4.522 0 40 IJAB O=C(C[C@H]1CCCC(=O)N1)Nc1cc(Cl)ccc1Oc1cccc(Br)c1 1587523126 PHUFVOBXKWVCDF-CQSZACIVSA-N 437.721 4.892 0 40 IJAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2)cc1 786314 LADCNFRLMAVDHM-UHFFFAOYSA-N 430.533 4.598 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 827302 SNHAEGZLEDKSQX-JTQLQIEISA-N 428.113 4.748 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCc3ccccc3)cc2c1 879867 VIZQMAZRMYFLME-UHFFFAOYSA-N 443.572 4.614 0 40 IJAB O=c1c([C@@H](c2nnnn2C2CCCCC2)N2CCCCC2)coc2ccc(Cl)cc12 880769 FEZUZUHTWKQFEJ-FQEVSTJZSA-N 427.936 4.513 0 40 IJAB CCOC(=O)c1c(N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 911161 WJVOIILPPLAFHJ-INIZCTEOSA-N 441.808 4.684 0 40 IJAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1C[C@H]1CCCO1 953990 HKUHKRJFLLZKRF-AUSIDOKSSA-N 439.968 4.946 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1 1332082 MNHNOMUTPYYHDN-QHCPKHFHSA-N 444.441 4.782 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 1357592 AHMFCFOQOWRJIL-NRFANRHFSA-N 438.553 4.585 0 40 IJAB COc1ccc(-c2noc(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 2240949 NUHWTCIZTKBJLS-UHFFFAOYSA-N 425.794 4.989 0 40 IJAB COc1ccccc1CNC(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12 2629928 COWOAJFQMSNMFV-UHFFFAOYSA-N 440.499 4.692 0 40 IJAB CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 3345742 NPWJJMOVIVGYLE-UHFFFAOYSA-N 445.894 4.590 0 40 IJAB CCN1CCN(c2ccc(NC(=O)COc3cc(C)ccc3C(C)C)cc2Cl)CC1 6026480 ZPKKSFXDIJWYNS-UHFFFAOYSA-N 429.992 4.931 0 40 IJAB CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1 8440432 IOYMEZYNSLEHHO-IZHYLOQSSA-N 449.601 4.748 0 40 IJAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(C)c3C)cs2)cc1 8851558 IQOJPNKTCVIEDW-UHFFFAOYSA-N 441.578 4.681 0 40 IJAB COP(=O)(OC)c1nc(C(c2ccccc2)c2ccccc2)oc1N1CCCCC1 8867694 AZPFPLAGHALXCQ-UHFFFAOYSA-N 426.453 4.956 0 40 IJAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccccc3Cl)sc2c1 8903770 LIOLXQOVDQSICQ-UHFFFAOYSA-N 433.942 4.642 0 40 IJAB CC(C)n1ncc2c(C(=O)Nc3ccccc3C(=O)NC3CC3)cc(-c3ccccc3)nc21 9223090 VTDWYGOGFDJOSP-UHFFFAOYSA-N 439.519 4.824 0 40 IJAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9288692 HQUNVWLBFQGUKT-MRXNPFEDSA-N 436.870 4.702 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1C 9364791 KOQZEEAZZPJRMC-UHFFFAOYSA-N 432.958 4.791 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)cc1 9517012 FTOHLKCWCZLJGB-LLVKDONJSA-N 434.443 4.726 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C[C@@H]1OC(=O)c3ccccc31)CC2 9592782 IQRHBJXJOPTYNK-YADARESESA-N 449.528 4.541 0 40 IJAB C[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc[nH]4)n(-c4ccccc4)c(=O)c23)C1 9664922 YWIKGKJHKYLTQQ-CQSZACIVSA-N 435.574 4.875 0 40 IJAB Cc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 10285370 FSGRCHDWEATWNK-UHFFFAOYSA-N 428.941 4.507 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(NCCc3ccccc3)s2)c1 10773151 RCYAUWDUHDNKOG-HNNXBMFYSA-N 426.567 4.515 0 40 IJAB Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c4cc23)cc1 11865413 FQXANBXAVSUPGI-XMMPIXPASA-N 447.487 4.591 0 40 IJAB biogenic Cc1noc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)C3[C@H]4CCCC[C@@H]34)cc2)c1C 12182314 WKDSYQNDHLKHCO-RLAPIPATSA-N 445.567 4.534 0 40 IJAB COc1ccc(Nc2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)s2)cc1 12524948 NCOCMFCJOSEGIX-SFHVURJKSA-N 426.567 4.746 0 40 IJAB O=S(=O)(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccc(F)c(F)c1 12545933 KBQBPLKWXRVJEH-UHFFFAOYSA-N 431.338 4.939 0 40 IJAB O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccc(-c2nnn[nH]2)cc1 12778784 JXBOKLXCLDDUTF-UHFFFAOYSA-N 436.269 4.674 0 40 IJAB O=C(NC[C@H]1COc2ccccc2O1)c1ccccc1CSc1nc2ccccc2o1 13016406 BGJYYEQCXABCDN-KRWDZBQOSA-N 432.501 4.690 0 40 IJAB CC(=O)Nc1cccc(O[C@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c1 13305816 CADABTFMNRRMQO-LENZSSGSSA-N 427.715 4.550 0 40 IJAB COc1ccc(-c2c(C)oc3cc(OCCN4CCC(C)CC4)ccc3c2=O)cc1OC 13609571 PZJNDBHPQDHBGB-UHFFFAOYSA-N 437.536 4.896 0 40 IJAB biogenic Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 14269153 HLQINYABZRMLDA-UHFFFAOYSA-N 443.370 4.507 0 40 IJAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc4c(c3)CCCC4)s2)cc1 16992174 PPVDLFOOLXVQEV-UHFFFAOYSA-N 442.606 4.527 0 40 IJAB O=C(c1cc[nH]n1)N1CCCC[C@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 19344159 OBQJITWSULUATM-HNNXBMFYSA-N 446.458 4.567 0 40 IJAB CCc1n[nH]c(C(=O)N2CCC[C@H](c3nc(Nc4ccccc4)n4ccsc34)C2)c1C 19520934 NVOVRYZLMMENRR-INIZCTEOSA-N 434.569 4.753 0 40 IJAB COc1cc(CN2CCC[C@@H]2c2nnc(-c3nccc4ccccc34)o2)cc(OC)c1OC 19549769 RLMCLQBISAQCRR-LJQANCHMSA-N 446.507 4.648 0 40 IJAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 19638465 HPZSSLUWTAFNSQ-UHFFFAOYSA-N 443.528 4.737 0 40 IJAB Cc1nc([C@@H]2CCCN(C(=O)C3CCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1 19696084 YXWANZPMXTXYGJ-OAQYLSRUSA-N 438.616 4.541 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)CCc2ccccc2)ncc1C(=O)Nc1ccccc1F 19764700 VYQHPFXMOGQRLG-HSZRJFAPSA-N 446.526 4.863 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc1 20152812 NEWCRSOEUJLICJ-UHFFFAOYSA-N 430.913 4.618 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(F)cccc3F)cc2Cl)cc1 20453661 JEOKNTXVUYIKAW-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccnc3)nn1-c1ccccc1Cl)C2 20731930 NWKTZPSDRSVMOB-UHFFFAOYSA-N 446.894 4.761 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1C 22279533 BXAYNKFPCRCRAH-XMMPIXPASA-N 436.577 4.766 0 40 IJAB O=c1[nH]c(CN(Cc2cccs2)C[C@@H]2CCCO2)nc2sc(-c3ccccc3)cc12 22385849 BAIWJDOZHFTHPU-KRWDZBQOSA-N 437.590 4.894 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2cccc(C)c2)cc1 22430210 KGHBHOANWOAYAR-IBGZPJMESA-N 440.540 4.515 0 40 IJAB CC(C)(C)C(=O)NCCC(=O)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1 22523587 DROUMMWPQACDBL-UHFFFAOYSA-N 435.593 4.938 0 40 IJAB Cc1ccc(CN2C(=O)[C@H](CC(=O)Nc3cccc(F)c3)n3c2nc2ccccc23)cc1 23382093 LXFVQOVXZXOIND-QFIPXVFZSA-N 428.467 4.601 0 40 IJAB O=C(c1csc2c1CCCC2)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 29256839 DWPMEBVMRRNBBN-UHFFFAOYSA-N 441.597 4.848 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(N2CCCCC2)c2ccncc12 30013225 CIFSVDONEFGMPL-UHFFFAOYSA-N 446.576 4.693 0 40 IJAB CC[C@@H](OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 34930429 WJDHCLOFZSSEQT-WUFINQPMSA-N 444.619 4.922 0 40 IJAB CC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442806 CXUWHPGOYAXSDC-ACRUOGEOSA-N 439.604 4.564 0 40 IJAB biogenic,in-vitro COc1ccc(CC(=O)Nc2ccc(-n3nc(C)c4c(C)cc(C)nc43)cc2)cc1OC 40105133 UMNGJVYEDKRFDV-UHFFFAOYSA-N 430.508 4.544 0 40 IJAB CC(C)Cc1ccc(-c2ccc(=O)n(CC(=O)c3ccc(Br)cc3)n2)cc1 67206846 YCEJJXWPLFINSH-UHFFFAOYSA-N 425.326 4.754 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N(C)C2CCCCC2)nc2ccsc2c1=O 67209175 RSSULIMQTUEZLL-UHFFFAOYSA-N 427.595 4.639 0 40 IJAB CSc1nc2cc(C)n(CC(=O)Nc3ccccc3C(C)C)c2c(=O)n1CC(C)C 67320107 DEWJLYHFLOPVGN-UHFFFAOYSA-N 426.586 4.646 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3[nH]ccc3c2)C12CCCCC2 72324827 ABDZCHRPHSMXTE-QHCPKHFHSA-N 431.536 4.695 0 40 IJAB biogenic CCN(Cc1ccccc1)C(=O)c1cc(-c2cnc(N3CCCC3)nc2)cn1CC1CC1 96037664 ZBBJBQCONPRQCH-UHFFFAOYSA-N 429.568 4.618 0 40 IJAB Cc1cccc(OCC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)c1C 98086573 MRYUDQHCGZIJJS-UHFFFAOYSA-N 432.343 4.526 0 40 IJAB CCCCCCOc1ccc(N2C(=O)C[C@H](c3nn(-c4ccccc4)c(O)c3C)C2=O)cc1 100801087 YHVDOHRBOMRWTQ-JOCHJYFZSA-N 447.535 4.893 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 219110543 AIJIGWCJWHIIJI-IIBYNOLFSA-N 434.577 4.545 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 223125624 FTXTYOGKLUMJSM-RBUKOAKNSA-N 430.589 4.781 0 40 IJAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C2CCCCC2)c1C 223685769 SPTGMZKFDREQAB-GOTSBHOMSA-N 440.613 4.541 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223863588 JFIYULWBDIQAIL-GOSISDBHSA-N 428.960 4.503 0 40 IJAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223892517 FVTKGWUBURHHEN-LJQANCHMSA-N 440.559 4.804 0 40 IJAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2cc(Br)ccc2OC)cc1 224009139 GDPIHIBPICQYKK-QGZVFWFLSA-N 442.375 4.532 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 224090573 FTIUVDFWZLKDCB-QGZVFWFLSA-N 445.401 4.714 0 40 IJAB Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1C 224263288 CHXKDMWUUMETIG-TUACAJSNSA-N 432.593 4.856 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)n1C 224490201 QPTWXGGPJZZBGH-MOPGFXCFSA-N 427.371 4.668 0 40 IJAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 225149022 LCNAOKXGNUEZIG-KRWDZBQOSA-N 446.950 4.724 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)c1 225930963 BACGDYAHNAQPJI-UHFFFAOYSA-N 440.590 4.714 0 40 IJAB Cc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)c2c(C)noc2n1 257226410 FKNRRRFSCOHJFN-QGZVFWFLSA-N 434.471 4.577 0 40 IJAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)c1 257312419 UNWGSLLSGYRUAL-AREMUKBSSA-N 437.547 4.598 0 40 IJAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409358258 DJUZQEPKLKXYQY-UHFFFAOYSA-N 442.610 4.779 0 40 IJAB Cc1cc(N2CCOCC2)ccc1NC(=O)N1CCSC[C@@H]1c1ccc(Cl)cc1 519636145 QFVLZGWDQQUMIZ-OAQYLSRUSA-N 431.989 4.807 0 40 IJAB Brc1ccc2ncnc(Nc3ccc(OCc4noc(C5CC5)n4)cc3)c2c1 608087237 TXMRGIUOMXUEPU-UHFFFAOYSA-N 438.285 4.975 0 40 IJAB CS(=O)(=O)c1cc(NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)ccc1Cl 630058812 DAXBFYAHNUIEAS-UHFFFAOYSA-N 429.851 4.560 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OC(C)C 660880 AUMWDCKVSCAVGO-GZTJUZNOSA-N 445.313 4.732 0 40 IJAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccc(Cl)c1 724991 IENFHLBUPRURAB-UHFFFAOYSA-N 425.941 4.616 0 40 IJAB COc1ccc(-c2ccc(Cn3c(C)nc4ccc(NC(=O)C5CC5)cc4c3=O)cc2)cc1 1331502 DFYPGUZTNHHBOG-UHFFFAOYSA-N 439.515 4.777 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCC(=O)N4c5ccccc5C[C@H]4C)n12)CCCC3 1372301 ZLPLPERPIBVESP-CYBMUJFWSA-N 449.605 4.596 0 40 IJAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CCC[C@@H](C)C4)n12)CCCC3 1376494 IOOZNFOCFFFTPI-CQSZACIVSA-N 443.642 4.692 0 40 IJAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C)C2 1904719 UNMZWQQGPOMLGT-BMGYJQCNSA-N 429.538 4.719 0 40 IJAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)ccc12 2147348 CHLOWAFVTYPIIG-OAQYLSRUSA-N 437.492 4.835 0 40 IJAB biogenic C[C@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccccc1)N(C)C 2726080 XRFNPYYBZFZILP-CQSZACIVSA-N 449.502 4.640 0 40 IJAB CC[C@H](Sc1ncccc1C(=O)Oc1cccc2cccnc12)C(=O)NCc1ccco1 8811396 TVTYPKXQGLVZNL-FQEVSTJZSA-N 447.516 4.629 0 40 IJAB C[C@H](NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)c1ccccc1 8991079 FIRAGNBOXOEZBM-FQEVSTJZSA-N 428.532 4.865 0 40 IJAB O=c1/c(=C\c2cccc(OCc3ccccc3)c2)sc2nnc(-c3ccc(Cl)cc3)n12 9189120 XDSIQRNNIXUBIS-KGENOOAVSA-N 445.931 4.598 0 40 IJAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3NC23CCCCC3)c1C 9189592 METQLNGQBRUKDG-FQEVSTJZSA-N 433.581 4.921 0 40 IJAB biogenic COc1ccc(Cc2nnc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)o2)cc1 9546821 MPBMWFHYSIDRLD-UHFFFAOYSA-N 437.521 4.704 0 40 IJAB Clc1cccc(-n2c(SCc3nc(-c4ccccc4)no3)nnc2N2CCCC2)c1 9644950 ZRFVHBRYHDZSTJ-UHFFFAOYSA-N 438.944 4.863 0 40 IJAB COc1ccccc1[C@H]1[C@H](C(=O)Nc2cccc(C)n2)CCC(=O)N1c1ccc(C)cc1 9671029 FLVDRADROLGCDU-BWKNWUBXSA-N 429.520 4.830 0 40 IJAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC(Cc2ccccc2)CC1 10112732 YOHJZBXGSCSDPA-UHFFFAOYSA-N 434.561 4.582 0 40 IJAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@@H]1CC(c3ccc(C)cc3)=NN12 10214322 OKXVKXSRXLXNSA-QFIPXVFZSA-N 449.551 4.886 0 40 IJAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3C[C@@H]2C)cc1 10326477 GHWNYLWSGSMHIH-OALUTQOASA-N 434.561 4.626 0 40 IJAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccccc1Oc1ccccc1 11557985 OORLNZDNJHTAHM-UHFFFAOYSA-N 441.413 4.733 0 40 IJAB O=c1[nH]c(CSc2nnnn2C2CCCC2)nc2cc(-c3ccc(Cl)cc3)sc12 12688686 ZJSQENRZQYNKGS-UHFFFAOYSA-N 444.973 4.699 0 40 IJAB O=C(C[C@@H](C(=O)O)c1ccc(F)cc1)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 12817529 BTVHOOKJPMFSAB-LJQANCHMSA-N 440.858 4.928 0 40 IJAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C 14241593 MNTJQJLEKJVTNR-UHFFFAOYSA-N 443.956 4.881 0 40 IJAB CSc1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 14400194 HTIRSRHGOOXORE-UHFFFAOYSA-N 447.409 4.900 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccccc1Cl 14413395 OFHDFWAITYGYPI-UHFFFAOYSA-N 446.981 4.896 0 40 IJAB CCn1c(SCC(=O)NC2CCCC2)nc2c(-c3ccc(C)cc3)csc2c1=O 16846148 DRHXLYCYVMTXKA-UHFFFAOYSA-N 427.595 4.604 0 40 IJAB Cc1ccc(-c2csc(N3N=C4c5ccccc5OC[C@H]4[C@@]3(O)C(F)(F)F)n2)cc1 16957634 IZUYGJHIILAGJL-FOIQADDNSA-N 431.439 4.602 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 18210441 ZBUGVSRIXXTQOJ-RDTXWAMCSA-N 430.386 4.524 0 40 IJAB Cc1nc(SCC(=O)N2CCC[C@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)oc1C 19559414 XIPCFFXPMDLLNH-ZDUSSCGKSA-N 438.475 4.685 0 40 IJAB Cc1nc(C)c(CC(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)s1 19560397 CFAGXNYYFBBKLD-CYBMUJFWSA-N 438.475 4.572 0 40 IJAB COc1ccc(-c2ccc(C[C@@]3(C(N)=O)CCCN(C(=O)c4csc(C)c4)C3)cc2)cc1 19571701 MYXPOARCHHEQRN-SANMLTNESA-N 448.588 4.683 0 40 IJAB COc1ccc(Cc2ccc([C@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)nc2)cc1 19692287 YKKSGFVIBUWYAA-AREMUKBSSA-N 434.584 4.649 0 40 IJAB Cc1ccc(C2(C(=O)N3CCCC[C@@H]3c3nc(C)c4c(n3)N(C)C(=O)CC4)CCCC2)cc1 19740806 QCVFYBMSWWEIIL-JOCHJYFZSA-N 446.595 4.568 0 40 IJAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1 19825456 VRYQVUBSOWBDSB-UHFFFAOYSA-N 429.549 4.736 0 40 IJAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 21877086 ZWJUWKCLVGRBLE-UHFFFAOYSA-N 436.411 4.638 0 40 IJAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(OC3CCCC3)cc2)S(C)(=O)=O)cc1 22374176 WCGTYYPVGXIKKP-UHFFFAOYSA-N 444.597 4.710 0 40 IJAB CCc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 28208707 OMUAUOIZYYXXMY-UHFFFAOYSA-N 448.588 4.962 0 40 IJAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)no2)cc1 28296123 ADPMQQCTOMFZQZ-XMMPIXPASA-N 433.552 4.943 0 40 IJAB CCCc1ccc([C@@H](NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)c2cccs2)cc1 32759779 WKPBAFASBJUPLX-JOCHJYFZSA-N 442.606 4.900 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1OC 32895171 NMTHOTCZJLDRSC-HSZRJFAPSA-N 445.515 4.677 0 40 IJAB O=C(NCc1ccc(F)cc1Cl)C1CCN(c2ncnc3c2oc2ccccc23)CC1 33290428 CLUYDYRZHLWHSQ-UHFFFAOYSA-N 438.890 4.701 0 40 IJAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 39750314 WZGSQGZKBHRAHU-UHFFFAOYSA-N 441.727 4.766 0 40 IJAB CN(c1ccc(NC(=O)NC[C@H]2CCN(CC(F)(F)F)C2)cc1F)C1CCCCC1 40145978 CREIRWQQUVWZEE-OAHLLOKOSA-N 430.490 4.600 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)CC1 57317130 HSSCFJZRWZRJFB-UHFFFAOYSA-N 437.584 4.522 0 40 IJAB COc1ccc(Cl)cc1C(=O)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317283 BLHLCHCCXOGQLV-UHFFFAOYSA-N 437.220 4.521 0 40 IJAB O=C(CN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1)Nc1ccc(Cl)cc1 57688690 YZSGLJJVZIIDLE-UHFFFAOYSA-N 447.391 4.878 0 40 IJAB Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3cc(Br)co3)s2)cc1 58088788 NCELUCXZPPJQQY-AUWJEWJLSA-N 438.734 4.869 0 40 IJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2 77101226 OQZCLLCCQBIYHV-UHFFFAOYSA-N 441.881 4.544 0 40 IJAB O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 77177413 SFPFRFLKNLOFOK-INIZCTEOSA-N 433.512 4.754 0 40 IJAB COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(CC3CCCCC3)CC3CCCCC3)O2)no1 77262392 TVVRRLPMVLQEIK-AYRHNUGRSA-N 448.648 4.735 0 40 IJAB biogenic,in-vitro CSc1cnn(-c2ccccc2)c1NC(=O)COc1ccc(Oc2ccccn2)cc1 79096407 OUZLTGLZCGJWPL-UHFFFAOYSA-N 432.505 4.799 0 40 IJAB COC(=O)c1cc(NC(=O)COc2cc(C)c(Br)c(C)c2)ccc1Cl 218837483 PWYWISJTLNWJNG-UHFFFAOYSA-N 426.694 4.523 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSc1ccc(C)cc1 223675596 RXZKFPDZKMXCAP-JOCHJYFZSA-N 426.626 4.852 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCSc1ccccc1 223677026 JUOJDLUDSXECGS-QFIPXVFZSA-N 426.626 4.933 0 40 IJAB CC(C)c1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1 223900264 PKTJKPBNJADGAO-LJQANCHMSA-N 440.559 4.804 0 40 IJAB Cc1ccc2c(c1)[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)CC(C)(C)O2 224007317 LMQGWWRVKVPFPT-PHCAOYFPSA-N 430.504 4.778 0 40 IJAB Cc1ccccc1[C@@H](C)NC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl 224337102 BNMQFWXJIZDXGL-QGZVFWFLSA-N 442.968 4.965 0 40 IJAB CC(C)c1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 224495655 DSPFVSVBDFOVES-UHFFFAOYSA-N 442.606 4.969 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1cccc2ccccc12 224551577 AXGRWQAHLVZZBU-RUZDIDTESA-N 432.564 4.725 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 225222997 DTGTYFRAHPNABG-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB Cc1cc(Br)cc(C)c1NC(=S)N[C@@H](CC(=O)O)c1ccc(F)cc1 225223746 DSDGPKSOXOUXTF-HNNXBMFYSA-N 425.323 4.707 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 225656835 XUJKSDGFLFTOOB-CVDCTZTESA-N 428.548 4.543 0 40 IJAB O=C(O)c1ccc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)o2)cc1O 257267118 MGATWTXOVCPQQK-FQEVSTJZSA-N 435.476 4.849 0 40 IJAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)c1 257312420 UNWGSLLSGYRUAL-SANMLTNESA-N 437.547 4.598 0 40 IJAB Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1Cl 408532945 OPFISXCGFGOUFN-LJQANCHMSA-N 442.968 4.841 0 40 IJAB COc1cccc(C(=S)N2CCN(C)CC2)c1OCc1c(Cl)cccc1Cl 408573240 JIWALPFCKXGYII-UHFFFAOYSA-N 425.381 4.504 0 40 IJAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)ccc21 408679436 FBEDYAAHSSSYAL-UHFFFAOYSA-N 442.924 4.842 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408686889 SQHGWLDPANTEIK-JSNMRZPZSA-N 445.346 4.972 0 40 IJAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 409026930 IFDHINLALFZANX-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB O=C1N/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1 409168251 PIENCJOYZAVJCH-LDADJPATSA-N 442.700 4.991 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)C1=O 409240223 PBQFFZLMIWXRLV-WOJGMQOQSA-N 432.879 4.760 0 40 IJAB Cc1ccc(-c2nn(CC(=O)N3CCC[C@H]4CCCC[C@@H]43)c(=O)c3ccccc23)cc1C 503568797 JOJHIAJBYIYLKL-YKSBVNFPSA-N 429.564 4.862 0 40 IJAB Cc1cc(N2CCC(n3cc(Br)cn3)CC2)c2cc(OC(F)F)ccc2n1 524841774 KATHFVAYYYCAIZ-UHFFFAOYSA-N 437.288 4.945 0 40 IJAB COc1ccc(-c2oc3ccc(C)cc3c(=O)c2OCC(=O)Nc2ccccc2F)cc1 1951706 KRBYNCKDLWDGOP-UHFFFAOYSA-N 433.435 4.934 0 40 IJAB COC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc(C)c1C 2106667 DPMYTXNVYVQQBF-UHFFFAOYSA-N 447.607 4.766 0 40 IJAB O=S(=O)(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(Br)cc1 2502467 IUKCLSUKAWWQSM-UHFFFAOYSA-N 434.340 4.626 0 40 IJAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)Nc1cccc(Cl)c1 3309363 VEQJMVQVKGFDEJ-BBRMVZONSA-N 449.001 4.958 0 40 IJAB CCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(C)cc1 3653579 AFCUJGHEWCDKJQ-UHFFFAOYSA-N 441.530 4.838 0 40 IJAB CCOc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810405 YOKOEUOOBMHODW-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cc(Cl)ccc4Cl)c3)nn12 8992516 ROABYCNEFKJMFW-UHFFFAOYSA-N 448.335 4.983 0 40 IJAB CCCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O 9049662 HWODFIUMTSQMLM-CYBMUJFWSA-N 433.936 4.569 0 40 IJAB Cc1ccccc1NC(=O)Cc1nc(CSc2nc(-c3ccccc3F)n[nH]2)cs1 9170000 KZUMJMUXJTXKGF-UHFFFAOYSA-N 439.541 4.849 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1ccc(CC)cc1)S2 9295093 UUYXOBVSMSUVQO-FCHUYYIVSA-N 435.597 4.753 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C 9799169 RELBAOYBKQCPJO-UHFFFAOYSA-N 442.567 4.964 0 40 IJAB Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3[C@@H]2c2ccco2)cc1 11859882 OSIPTGSIYCIGGH-HSALFYBXSA-N 442.393 4.658 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)sc2c1CCCC2 11914645 GVDOHJQOPSKVMF-UHFFFAOYSA-N 425.506 4.779 0 40 IJAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1 12567410 DPYIRJMBTOHGRK-UHFFFAOYSA-N 439.515 4.642 0 40 IJAB CC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13027004 NZSWRGJKDRRWJQ-XMMPIXPASA-N 430.504 4.929 0 40 IJAB CC[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(C)cc1)S(C)(=O)=O 13713592 IPAIJGQCNYJURH-QGZVFWFLSA-N 448.894 4.851 0 40 IJAB COc1ccc([C@H](CNC(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)N2CCCC2)cc1 14122033 FHUKXTACTREGOS-BCHFMIIMSA-N 432.564 4.914 0 40 IJAB COc1ccc(-c2cc(C(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)c3ccccc3n2)cc1 14360513 BXQRSAZQOYHAEU-JTSKRJEESA-N 432.520 4.762 0 40 IJAB CCCCOc1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1 17098466 NYFFQJNSGBNJNS-UHFFFAOYSA-N 433.526 4.841 0 40 IJAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)c(F)c4)c3C)c(C)o2)cc1 17314963 YPMBKHBPMRZDRU-UHFFFAOYSA-N 449.486 4.697 0 40 IJAB Cc1ccn2c(NC(=O)c3cccc(N4CCCC4=O)c3)c(-c3ccc(F)cc3)nc2c1 18086371 IUQOXARDQXRXGC-UHFFFAOYSA-N 428.467 4.828 0 40 IJAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)COc3ccccc3C(C)C)CC1)N2 19128775 LEJAQLSHIVPYOM-VQTJNVASSA-N 446.542 4.623 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CN(Cc2cc3cccc(OC)c3o2)CCO1 19697544 MIAUIWKTHSDQHG-LJQANCHMSA-N 436.533 4.589 0 40 IJAB COc1ccccc1-c1ccccc1CN1CCC(c2ncc(C(=O)N(C)C)c(C)n2)CC1 19766432 WORZZEFARHVLIX-UHFFFAOYSA-N 444.579 4.542 0 40 IJAB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(Cl)c1C 20063080 HUTAETTTYRKGEF-UHFFFAOYSA-N 426.925 4.771 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccccc3)cc2c1 20442508 FFZJRDCUXGGCDX-UHFFFAOYSA-N 432.545 4.849 0 40 IJAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](CC(C)C)c1ccccc1)S(C)(=O)=O 20451139 UFBJWIGXPIGCGV-XLIONFOSSA-N 437.005 4.707 0 40 IJAB Cc1sc2nc(-c3cccs3)nc(Sc3nnc(CN4CCCC4=O)o3)c2c1C 20668104 ZPFQASRSHGEEJY-UHFFFAOYSA-N 443.579 4.693 0 40 IJAB Cc1cn2c(=O)cc(CSc3nc4ccc(NC(=O)CC(C)C)cc4s3)nc2s1 20984332 ZEJPGWNXAPBUGT-UHFFFAOYSA-N 444.607 4.951 0 40 IJAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc(C)c(C)c1 22366339 DLTWNTYJHZJNGI-SFHVURJKSA-N 443.396 4.644 0 40 IJAB Cc1sc2nc(CN3CCOCC3)nc(N[C@@H]3CCSc4ccccc43)c2c1C 23994726 IMCIMIARJKVYOY-QGZVFWFLSA-N 426.611 4.789 0 40 IJAB Cn1c(CN2CCCCC2)nc2cc(NC(=O)COc3ccccc3C(C)(C)C)ccc21 26120970 SSQJNPMOUDAJEM-UHFFFAOYSA-N 434.584 4.874 0 40 IJAB Cc1c(-c2nc3s/c(=C\c4c(Cl)cccc4Cl)c(=O)n3n2)oc2ccccc12 26779452 PZFIBSRXZUZDBR-SXGWCWSVSA-N 428.300 4.727 0 40 IJAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCc2ccccc2C1 27546851 PDZUFXUUXRZEAF-MHZLTWQESA-N 435.527 4.606 0 40 IJAB Cc1cccc(NCc2nnc(SCC(=O)NC3CCCC3)n2-c2cccc(C)c2C)c1 28047285 XGTFCPLOHHWCBJ-UHFFFAOYSA-N 449.624 4.956 0 40 IJAB CN(CCC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 31161966 GOOQONLSKHOZBB-UHFFFAOYSA-N 448.272 4.911 0 40 IJAB NC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CCCCC2 32125412 LJMUJSOSFSZTQZ-UHFFFAOYSA-N 427.751 4.784 0 40 IJAB CCc1c(C(N)=O)cnn1-c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1 32915493 WSKSQJFUTJXUOS-UHFFFAOYSA-N 442.903 4.793 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl 33382899 PVGOWUUIMLJVKA-UHFFFAOYSA-N 442.151 4.705 0 40 IJAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2Cl)CC1 33862510 SYYGQSQSHCQTOX-UHFFFAOYSA-N 440.758 4.958 0 40 IJAB CCCCn1nc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3c2c(C)nn3C)cc1C 36613597 BYOPLMMSRFDGLV-UHFFFAOYSA-N 432.528 4.510 0 40 IJAB Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)[nH]c(Nc2cccc(C(F)(F)F)c2)n1 39383678 DJDAEUKWYPPOSK-UHFFFAOYSA-N 444.461 4.534 0 40 IJAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39766174 DLFUYEQVCMVRHG-KRWDZBQOSA-N 427.976 4.719 0 40 IJAB O=C(c1ccccc1CSc1nc2ccccc2o1)N1CCN(c2nccs2)CC1 40049229 BCXLSQWSCHRFPY-UHFFFAOYSA-N 436.562 4.539 0 40 IJAB COc1cc(NC(=O)c2ccc(C)c(F)c2)c(C(=O)N2[C@H](C)CCC[C@H]2C)cc1OC 40087646 XHJMXYJZROLZMW-HZPDHXFCSA-N 428.504 4.807 0 40 IJAB Cc1nnc2c(S(=O)(=O)N(Cc3ccccc3F)c3ccc(C(C)C)cc3)cccn12 49405171 ZWAFLWYTKXIWTI-UHFFFAOYSA-N 438.528 4.696 0 40 IJAB O=C(Nc1cc(N2CCCC2=O)ccc1Cl)Nc1cc(N2CCCC2=O)ccc1Cl 58159391 UDENLODPTPWKOU-UHFFFAOYSA-N 447.322 4.891 0 40 IJAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Sc2ccccn2)cc1 58191804 QQTWQLQDAMVDOJ-UHFFFAOYSA-N 433.942 4.645 0 40 IJAB Cc1ccc(C)c(CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)c1 64593856 RSTAYFBSCGEEFI-UHFFFAOYSA-N 441.354 4.552 0 40 IJAB Cc1cn2nc(N3CCC4(CC3)C[C@H]4c3nc(-c4cccc(Cl)c4)no3)sc2n1 69668739 BSESHAOHUSZZSP-HNNXBMFYSA-N 426.933 4.577 0 40 IJAB CC[C@@H](NC(=O)COc1c(C)cccc1C)c1noc(-c2cccc(Br)c2)n1 72275055 LQPULXZZLXLKSO-QGZVFWFLSA-N 444.329 4.762 0 40 IJAB O=C(N1CCC2(CC1)C[C@@]1(CO2)Nc2ccccc2-n2cccc21)C1(c2ccccc2)CC1 72327259 WNYCXOVBPFZAQD-NDEPHWFRSA-N 439.559 4.611 0 40 IJAB COc1cccc(CN2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)c1 72330505 BVIJHVMBGZKGKJ-BWKNWUBXSA-N 433.527 4.613 0 40 IJAB COc1ccc(CN2CCC(NC(=O)c3ccc4c(ccn4C(C)C)c3)CC2)cc1OC 95474079 ARXZSNDUXTUQDG-UHFFFAOYSA-N 435.568 4.634 0 40 IJAB COc1ccc([C@H]2SC(C)=Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)c(OC)c1OC 95475026 OJAXOPYCUPNWGW-BFUOFWGJSA-N 447.557 4.631 0 40 IJAB CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(C)=O 100145119 HERXDMZGRGPLFY-DUXKGJEZSA-N 447.712 4.973 0 40 IJAB O=C1[C@H]2[C@@H](c3cccc(C(F)(F)F)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 102766449 XQPYJQKPUOHFLY-PWRODBHTSA-N 438.405 4.757 0 40 IJAB CCOc1ccc2ccccc2c1C(=O)Nc1cnn(C[C@H]2COc3ccccc3O2)c1 206839858 PNJNJKCMRVWGGA-IBGZPJMESA-N 429.476 4.527 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)NCc1ccc([C@H](O)c2ccsc2)s1 207966478 BJCBESKRGVOUSQ-GOSISDBHSA-N 428.362 4.893 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC2CCCCCCC2)S1(=O)=O 219185636 UTCDOMJYTVIXRY-UHFFFAOYSA-N 438.593 4.845 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccccc1 222566456 BVNQSWMYFGQNPZ-NZQKXSOJSA-N 426.626 4.933 0 40 IJAB C[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc2c(c1)OCCO2 222716562 NYJJXZBJQDAXRJ-HNNXBMFYSA-N 449.378 4.854 0 40 IJAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223259683 BONJHQNGWCEPMZ-NVQXNPDNSA-N 428.576 4.784 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 223446176 JKZMLZRVZBSHLR-HXUWFJFHSA-N 434.939 4.580 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 223588134 UNCLAEFTPHUYPR-JOCHJYFZSA-N 442.625 4.900 0 40 IJAB CC(C)c1ccc(-c2noc(CNS(=O)(=O)Cc3c(Cl)cccc3Cl)n2)cc1 223635550 JKSXAUCEXGTPFG-UHFFFAOYSA-N 440.352 4.786 0 40 IJAB COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)c1 224526176 PLDLUQFZIXZUGP-BJKOFHAPSA-N 441.560 4.761 0 40 IJAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)c1 224835002 ARYXUBDYWGGVFS-YADHBBJMSA-N 436.581 4.832 0 40 IJAB O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 224848755 PBXYRFHZNMYVKO-XMMPIXPASA-N 440.031 4.854 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 225413324 WEWZLDRAIAMMFO-ZWKOTPCHSA-N 430.976 4.613 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSCc1ccccc1 225447679 AHBIZLLXJBGHFI-SFTDATJTSA-N 426.626 4.684 0 40 IJAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccc(OC)c(OC)c1 225587933 CIDMTUPZJIYJQZ-OAQYLSRUSA-N 448.966 4.976 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1 225656674 YVWNWIRVOGSGJA-WMZHIEFXSA-N 428.548 4.543 0 40 IJAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 225682765 UNCJYFLAQPMHTN-SFHVURJKSA-N 433.017 4.558 0 40 IJAB CC(C)CCC[C@]1(C)Oc2cccc(OCC(=O)N3CCOCC3)c2[C@@H]2O[C@H](C)CC[C@H]21 257290825 QEMBTAGRDKDYPY-JHESGUABSA-N 445.600 4.758 0 40 IJAB CC1(C)CC(CC(=O)N2CCO[C@@H](c3cccc(Cc4ccccc4)n3)C2)CC(C)(C)N1 257324519 WPBGTGRGRIGCBE-XMMPIXPASA-N 435.612 4.519 0 40 IJAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 260710248 FTLQZSMKTYPVER-KRWDZBQOSA-N 441.620 4.959 0 40 IJAB Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 408546233 RQTYJPZIRGLRQS-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@H](c1cccc(O)c1)c1cn(CCC(C)C)c3cccc(c13)N2 524731682 HHOCKYFWKJSYOZ-HSZRJFAPSA-N 429.520 4.593 0 40 IJAB biogenic O=C1CCC[C@]2(CN(Cc3ccccc3N3CCCCC3)C[C@H]2c2ccc(F)c(F)c2)N1 585261700 SJNYFFKWFRQQQH-HFZDXXHNSA-N 439.550 4.593 0 40 IJAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3cccs3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242783 QBKPEXSDCFJGNT-PLWWPAAYSA-N 445.592 4.727 0 40 IJAB CC1(C)CC(=O)c2c(nc3sc(C(=O)NC[C@H]4CCCO4)c(N)c3c2-c2ccccc2)C1 1106291 AFLVXEALGURYPO-OAHLLOKOSA-N 449.576 4.609 0 40 IJAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1224208 STGZFTSUYOCAOL-FQEVSTJZSA-N 441.984 4.868 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)Nc3ccccc3)cc2c1 1327367 YDWRIHXZJZIVLB-UHFFFAOYSA-N 427.504 4.814 0 40 IJAB Cc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C 1338917 ZZUJXMDIWJBDCD-UHFFFAOYSA-N 443.598 4.567 0 40 IJAB Cc1sc(NC(=O)COc2ccccc2)nc1-c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1 1366329 KQHQJBPLBRRTJN-OAHLLOKOSA-N 447.560 4.824 0 40 IJAB CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc2c(c1)OC1(CCCCC1)O2 2403353 WTFSLMGURCUTNM-UHFFFAOYSA-N 449.511 4.631 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1C 2414300 PZMQHAPSUZOBFI-UHFFFAOYSA-N 442.544 4.665 0 40 IJAB O=C(CSc1nnc(NCc2ccccc2)s1)c1ccc(Br)s1 3374100 VKEAZFXLDSNPAG-UHFFFAOYSA-N 426.386 4.949 0 40 IJAB Cc1cc(C)c(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c(C)c1 3525520 GZNYZVIOIRLMHD-UHFFFAOYSA-N 436.371 4.957 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)ccc1C 3569740 WMTURCZHKBZQHG-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 3643871 NFNNPHFEMLLELE-LJQANCHMSA-N 447.516 4.916 0 40 IJAB COc1ccc(CNCC[C@]2(c3ccccc3OC)CCO[C@@H](C(C)C)C2)cc1OC 5341658 OLCUFNQLHQAXSR-FTJBHMTQSA-N 427.585 4.965 0 40 IJAB C[C@H](O)c1cccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 8444555 NGFZCYZIFJLMFQ-UXEPBGEESA-N 436.459 4.911 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455734 MRUUWSYWSAJZEA-CVEARBPZSA-N 433.501 4.869 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12 8589348 ZAHROOCSESCZMK-UHFFFAOYSA-N 447.973 4.570 0 40 IJAB Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN4CCC(C)CC4)ccc3c2=O)c1 8763876 OLVPFOTVBNEXTL-FQEVSTJZSA-N 437.536 4.674 0 40 IJAB COc1cccc(-c2c(NC(=O)c3ccc(OC)c(OC)c3)oc3ccccc3c2=O)c1 8791452 XLASZWFGKVBHHP-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic O=C1CCCN1C(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 8861484 AHQJGXRXDPKRRR-UHFFFAOYSA-N 448.592 4.768 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)c2ccccc2O3)s1 8961131 ITBPUTHRWDWEBV-UHFFFAOYSA-N 428.535 4.884 0 40 IJAB Cc1nc(SCc2cc(=O)n3cc(Br)ccc3n2)n(C2CCCC2)c1C 9224068 NTBGEMQRVICBQA-UHFFFAOYSA-N 433.375 4.678 0 40 IJAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3cccs3)C2)cc1 9382210 HAWQOLPLWKUBNZ-QGZVFWFLSA-N 445.591 4.563 0 40 IJAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1ccccc1 9749904 GIYQJEFQELMSGB-UHFFFAOYSA-N 447.541 4.983 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(OC)c1 9996017 IUUGKXNZRRQBJH-NRFANRHFSA-N 434.492 4.835 0 40 IJAB COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cc(Cl)ccc3C)c3ccccn23)c1 12342166 QKIMNFUBQCWBMV-UHFFFAOYSA-N 433.895 4.975 0 40 IJAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)[C@@H]1C 12634157 KEGWHFOVNMYEND-RKVPGOIHSA-N 449.020 4.878 0 40 IJAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)o2)cc1 12635485 MZQYBYIYJSWRJM-MRXNPFEDSA-N 438.553 4.905 0 40 IJAB O=C(c1ccccc1)N1CCN(Cc2csc(-c3cccc(Br)c3)n2)CC1 12767109 YDAJWGSOTAFHMR-UHFFFAOYSA-N 442.382 4.531 0 40 IJAB COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)cc(OC)c1OC 12784936 FADAVIPNKGZGNA-UHFFFAOYSA-N 433.464 4.785 0 40 IJAB CCOC(=O)c1sc2nc([C@@H](C)SCc3ccccc3OCC)[nH]c(=O)c2c1C 13018218 FJNWGVCJYRHSNP-CYBMUJFWSA-N 432.567 4.863 0 40 IJAB CNc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)s1 13127777 QGIQDEXIADRJLL-LBPRGKRZSA-N 441.607 4.900 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(C)c(C)c2)cc1 13649648 LSFUDBFDNOEGMZ-NRFANRHFSA-N 448.588 4.785 0 40 IJAB COc1ccc(-c2nc(C)c(C(=O)NCCc3c[nH]c4ccc(F)cc34)s2)cc1OC 13736594 MQKRYTILPZJVPA-UHFFFAOYSA-N 439.512 4.729 0 40 IJAB CSc1ccccc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 15391005 NFXATOYPXHHWNQ-INIZCTEOSA-N 439.002 4.634 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16741445 NXYFAHIWJFVNIV-HSZRJFAPSA-N 426.472 4.872 0 40 IJAB O=C(CN(C1=NCCCCC1)c1ccc2c(c1)OCCO2)c1ccc(Br)cc1 16769184 BGYPJLNGCAAYLC-UHFFFAOYSA-N 443.341 4.882 0 40 IJAB Cc1cc(C)cc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)c1 17010718 SWXHZXKFLGUAGQ-UHFFFAOYSA-N 446.482 4.577 0 40 IJAB Cc1[nH]c2ccccc2c1[C@H](O)CN1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 19581641 PSRCSYBFNIBMGX-NHCUHLMSSA-N 426.944 4.514 0 40 IJAB COc1cccc(-c2ccc(CN3CCCC[C@@H]3c3ncc(C(=O)N(C)C)c(C)n3)cc2)c1 19765218 VFMZMJSWQQXFBK-RUZDIDTESA-N 444.579 4.890 0 40 IJAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)NC[C@H](c2cccs2)N2CCCC2)cc1 24832767 VYBPLBYNCSFZKN-LJQANCHMSA-N 429.586 4.591 0 40 IJAB O=C1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2ccccc2)c2ccc(Cl)cc2N1 28047912 ZVWOAMMCCZRKBN-QHCPKHFHSA-N 441.314 4.943 0 40 IJAB CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 34089132 HKDLNTKNLJPAIY-SWDWZACWSA-N 433.592 4.972 0 40 IJAB biogenic,in-vitro CCOc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2cccc(C)c2)cc1 38652918 KTCNUZDONDQITK-UHFFFAOYSA-N 430.551 4.533 0 40 IJAB CCCOc1ccc([C@@H](C)NC(=O)c2sc(-c3ncccn3)nc2C)cc1OCCC 40150352 INIXOEFNENUEJR-OAHLLOKOSA-N 440.569 4.977 0 40 IJAB CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1C 44911696 NJBYARKVSOBOMJ-UHFFFAOYSA-N 432.923 4.815 0 40 IJAB Cc1nn(C(C)C)c(C)c1NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 48290130 OOPAFWLXWUJUFM-UHFFFAOYSA-N 425.455 4.580 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccccc2C)nc2c(sc3ncccc32)c1=O 48988245 VAKCMMKOONIPOW-UHFFFAOYSA-N 438.578 4.846 0 40 IJAB Cn1c2c(sc1=O)[C@@H](c1ccccc1OC(F)(F)F)CC(=O)N2c1ccc(F)cc1 49544879 ICFLVBBTITUGRN-CQSZACIVSA-N 438.402 4.685 0 40 IJAB Cc1ccccc1Nc1nc(N)nc(CN2CCCC[C@H]2c2nc3ccccc3s2)n1 58160430 IGLSYTCQCVDJJO-SFHVURJKSA-N 431.569 4.843 0 40 IJAB COc1ccc([C@@H]2[C@@H](NC(=O)[C@H](C)Cn3nc(C)c(C)c3C)[C@H]3CCCC[C@H]32)cc1OC 60016628 REEVBVTYAJOQII-ZCJDNAPJSA-N 439.600 4.550 0 40 IJAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3cc(Cl)ccc3OC)n2)cc1 67257757 CVKTVQSDGZNYNN-UHFFFAOYSA-N 429.929 4.853 0 40 IJAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)c1ccc(Br)s1 71844210 LQAVQFOHVRVYFG-OIISXLGYSA-N 449.414 4.814 0 40 IJAB Cc1ccc([C@H](c2ccccc2C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 72260009 KABCTMMCQAWYKB-AREMUKBSSA-N 434.605 4.708 0 40 IJAB COc1cc(C)c(CN2CCC([C@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1C 72394588 DPDLHVBVYIHLGW-NRFANRHFSA-N 429.630 4.884 0 40 IJAB O=C(N[C@H]1CCCc2c1cnn2Cc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1 72396990 PPLVGQONTREBAM-QFIPXVFZSA-N 448.954 4.519 0 40 IJAB COc1cc([C@@H]2SCC(O)=Nc3ncn(-c4cccc(Cl)c4)c32)cc(OC)c1O 95478908 ZGRKTAOMOHUYRX-IBGZPJMESA-N 431.901 4.673 0 40 IJAB CC(=O)N(C)c1ccc(NC(=O)N[C@H]2CCN(C(C)C)[C@H]2c2ccc(Cl)c(F)c2)cc1 97164686 POPRSSXUIMKIPQ-VXKWHMMOSA-N 446.954 4.807 0 40 IJAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 102663048 VVVMRLYSMZETSR-XPWALMASSA-N 448.906 4.790 0 40 IJAB CN(c1ccc(Cl)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1)S(C)(=O)=O 222489573 ROOIGARPOMYTNW-UHFFFAOYSA-N 430.913 4.780 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1cccc(Cl)c1 223684931 TZQOYLPIVQRJPV-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC3CCCCCC3)cc2)cc1 223987026 CHZZMZOQEGTVMC-UHFFFAOYSA-N 430.570 4.586 0 40 IJAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccco2)cc1Cl 224038182 CAWUMKOCMRGBHJ-WOJBJXKFSA-N 429.929 4.530 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 224331003 NTUUUDLXQJFWMI-RUZDIDTESA-N 432.539 4.535 0 40 IJAB CCN(c1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1)S(=O)(=O)c1ccccc1 224364495 SNADNTVOWRRYAD-UHFFFAOYSA-N 438.549 4.941 0 40 IJAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(C)c1 224910680 OBZQCMRCFMUUBB-INIZCTEOSA-N 437.367 4.624 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 225119589 OPBMGZAZAUPTRP-SFTDATJTSA-N 432.564 4.859 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)c(C)c1 225186020 DNYRPPQENYXCNN-JOCHJYFZSA-N 430.976 4.669 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1 225193241 JYCPECZCOZQFQA-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 225675268 VEKHABNOPLHXLX-INIZCTEOSA-N 437.367 4.562 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1 225682918 QOPYPCDNFYPXCB-GOSISDBHSA-N 433.017 4.807 0 40 IJAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225938523 QJNOQZBHFKKONS-LBPRGKRZSA-N 443.926 4.872 0 40 IJAB Cc1ccc(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](C(=O)O)(C5)C3)C4)c(=O)c2Cl)c(Cl)c1 245232569 XXHSLOLOGKIIBE-DQEHQXCCSA-N 448.350 4.982 0 40 IJAB CCC[C@H]1O[C@H]2c3cc(CCNC(=O)OC(C)(C)C)ccc3OC(C)(C)[C@@H]2C[C@@H]1C(=O)O 257264415 LUGUHYBSKDYLEA-PXCRPINLSA-N 447.572 4.872 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257327060 WZSMMJJOLIGPAN-IBGZPJMESA-N 432.854 4.940 0 40 IJAB Cc1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)c1 408621322 RHVBAJJSDNEYFX-UHFFFAOYSA-N 438.549 4.616 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc3c(c2)oc2ccccc23)C(C)C)cc1 409003531 SMRBXCJSGFWXNE-QHCPKHFHSA-N 436.533 4.836 0 40 IJAB COc1ccccc1N1CC[C@@H](CNC(=O)c2cc3cc(Br)ccc3s2)C1 1584379609 AGUIHTQEBAHLSU-AWEZNQCLSA-N 445.382 4.929 0 40 IJAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 651747 QRISBMYKQGVTNE-DLBZAZTESA-N 445.537 4.820 0 40 IJAB O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCC1 674964 IDGZHLQSXYVYNM-LSDHHAIUSA-N 443.267 4.542 0 40 IJAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c12 1224323 DVXCHSLEZOPLAM-FQEVSTJZSA-N 441.984 4.868 0 40 IJAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 1335193 NZGGMPDIHRGJSG-UHFFFAOYSA-N 446.572 4.844 0 40 IJAB O=C(NCc1ccccc1)c1cccc(Nc2ncccc2C(=O)NCc2ccccc2)c1 1361041 MECVUDDDRNBKGZ-UHFFFAOYSA-N 436.515 4.685 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1 2222476 AWPYMOMTMHJGGV-UHFFFAOYSA-N 429.549 4.931 0 40 IJAB Cc1ccc([C@@H]2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1 2488225 AHLOYDTWZUVSAV-IBGZPJMESA-N 430.323 4.752 0 40 IJAB CCCCC1CCC(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)C[S@](=O)C3)CC1 2724924 NIFBFQNDMDQAJZ-UHIKRAFYSA-N 429.586 4.578 0 40 IJAB O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)Nc1ccc(F)cc1 2969409 WTYLBEULUYNPSF-UHFFFAOYSA-N 429.480 4.814 0 40 IJAB COc1ccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccc(SC)cc4)ccc(=O)n2C3)cc1 4258740 HOGJZZWUPMUDRS-PZJWPPBQSA-N 432.589 4.865 0 40 IJAB biogenic,in-vitro Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2cccc3ccccc23)c1C(N)=O 8683902 CJJWJXLYSJKGPX-UHFFFAOYSA-N 444.512 4.880 0 40 IJAB aggregator Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12 8686325 CUBSTUYZEQYVEV-UHFFFAOYSA-N 439.924 4.767 0 40 IJAB aggregator CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1 9174015 DQBPTMQJZCGDEZ-UHFFFAOYSA-N 444.597 4.848 0 40 IJAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccco1 9217782 RKDAFBCAEXTQMI-NRFANRHFSA-N 448.906 4.851 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc1C 9391203 VBELTBXPYXQPOG-XMMPIXPASA-N 449.576 4.867 0 40 IJAB Cc1c(C)n(-c2ccccn2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 9411072 WWTLTEXAHAMNIF-UHFFFAOYSA-N 427.493 4.514 0 40 IJAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cccc(Cl)c3)c2=O)cc1 9598992 BWXGHMNRSABHSU-UHFFFAOYSA-N 440.952 4.931 0 40 IJAB Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)N1CCCC1 9667752 GSNBRAWGEVHXSJ-UHFFFAOYSA-N 446.878 4.704 0 40 IJAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1 9694956 VHCQIHILIKREOE-MRXNPFEDSA-N 428.941 4.773 0 40 IJAB Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)COc3ccccc3)n2)cc1 9847126 JPOJQIPYJWLZMU-UHFFFAOYSA-N 441.535 4.838 0 40 IJAB COc1ccc(C(=O)COc2ccc3cc(-c4ccc(OC)cc4OC)c(=O)oc3c2)cc1 11866318 OIGDCMUNHLZNHA-UHFFFAOYSA-N 446.455 4.748 0 40 IJAB biogenic CCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(Cl)nc1 12409152 BCOZYFYGBHHYEV-UHFFFAOYSA-N 431.945 4.648 0 40 IJAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(-c3ccc(C)cc3)cs2)cc1OC 12441913 RUPGFOMVMXAPHR-UHFFFAOYSA-N 448.548 4.811 0 40 IJAB COc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccccc2C)cc1OC 12538721 NVTZRWVVVRVIGM-SFHVURJKSA-N 429.520 4.901 0 40 IJAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)NC2CCCCC2)cc1 12711287 GOSGBAWFIYPPKF-UHFFFAOYSA-N 433.552 4.890 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1OCC 12856949 DXCLXQQOVYRYAE-KRWDZBQOSA-N 432.567 4.620 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)c1csnn1)c1cccc(C)c1 12868393 GWUOGZUBWXZJSJ-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB CC(C)(C)n1nnnc1[C@H](c1cccnc1)N(CCc1ccccc1)Cc1cccs1 13561898 IIOVCCYROLHMLQ-QFIPXVFZSA-N 432.597 4.719 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)cc1C 13870668 PEZIKLJTNUCCMS-OAHLLOKOSA-N 430.961 4.956 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(CC)cc3)n2C)cc1 13871333 QSNWSGYOXWQXOA-INIZCTEOSA-N 440.569 4.647 0 40 IJAB COc1ccc(-c2n[nH]c(SCc3cc(OC)c(Br)cc3OC)n2)cc1 14160134 WVDFXFOPLSOUAW-UHFFFAOYSA-N 436.331 4.552 0 40 IJAB O=C1c2cccc(N3CCN(Cc4ccsc4)CC3)c2C(=O)N1c1cccc(Cl)c1 14995749 CUHZTAVFBQASEB-UHFFFAOYSA-N 437.952 4.524 0 40 IJAB Cc1ccc(CSc2nc(-c3ccc(C)cc3)cc(N3CCC(C(N)=O)CC3)n2)cc1 15859177 MBPGCJUSQHDDRL-UHFFFAOYSA-N 432.593 4.754 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2cccc(F)c2)sc2c1CC[C@H](C)C2 16043483 OYFUGLAAPPJEMK-GJZGRUSLSA-N 432.561 4.648 0 40 IJAB CCCSc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2)s1 16752593 UWPUTVVPNFEUHG-KRWDZBQOSA-N 435.530 4.896 0 40 IJAB COc1ccccc1-c1ccc(C[C@]2(C(=O)NC(C)C)CCN(C(=O)C3CCCC3)C2)cc1 19449125 DOECCLRXSQOAOU-MUUNZHRXSA-N 448.607 4.838 0 40 IJAB CCc1ncc(CN2CCC(c3cc4nc(C(C)(C)C)cc(C(F)(F)F)n4n3)CC2)cn1 19523357 STVGCHYCVGLHJZ-UHFFFAOYSA-N 446.521 4.778 0 40 IJAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)C(C)(C)c2cccc(F)c2)n1 19689895 GXNUTALEAODFPQ-QFIPXVFZSA-N 432.543 4.990 0 40 IJAB Cc1nc(NC(=O)CN2CCC(c3ccc(Cc4ccccc4F)cn3)CC2)sc1C 19690419 GFXXFKXPAYFSNU-UHFFFAOYSA-N 438.572 4.703 0 40 IJAB Cc1cc(Cc2ccccc2F)cc(C2CCN(C(=O)C[C@@H](C)n3nc(C)nc3C)CC2)n1 19691606 AJODMNLATWRGTI-GOSISDBHSA-N 449.574 4.686 0 40 IJAB COc1cccc(-c2nccnc2[C@@H]2CN(Cc3nc4ccccc4n3C(C)C)CCO2)c1 19693406 NJLPYURKMVWEQL-QHCPKHFHSA-N 443.551 4.656 0 40 IJAB CC(C)NC(=O)c1cccnc1[C@H]1CCCN(C(=O)c2cc3c(s2)CCCCC3)C1 19709322 UVMMKPPTCONOEE-SFHVURJKSA-N 425.598 4.570 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCC2)nc2c1CCC(=O)N2CCc1ccccc1 19740950 IIRYKCIVUQFLEQ-HSZRJFAPSA-N 446.595 4.551 0 40 IJAB CCCc1nnc2sc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)nn12 20609730 UIRUWRCOIUYSDR-UHFFFAOYSA-N 442.342 4.820 0 40 IJAB CC(C)C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O)c1ccccc1 21991696 HNQNCMNLDYVOGH-YIXXDRMTSA-N 443.547 4.510 0 40 IJAB COc1ccc(-c2noc(CN(C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)C(C)C)n2)cc1 22256140 GFZWYYPQBRCENI-OAQYLSRUSA-N 448.567 4.707 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)s1 22666432 ZLGDTTABIGLFRF-UHFFFAOYSA-N 426.563 4.704 0 40 IJAB CCc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 26118379 WTTXKKZGMLKSRE-UHFFFAOYSA-N 432.611 4.644 0 40 IJAB COc1cc(C(=O)NC[C@H](c2ccccc2Cl)N2CCCCCC2)cc(OC)c1OC 27584032 YIMXEXYQSHTELO-HXUWFJFHSA-N 446.975 4.713 0 40 IJAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(OC2CCCC2)cc1 28260615 XZLOJDNNUMLKPT-UHFFFAOYSA-N 426.332 4.580 0 40 IJAB CCSc1ncc(Cl)c(C(=O)NC[C@H](c2ccc(C)cc2)N2CCCCCC2)n1 28290866 BHVRBNRVVRPESQ-LJQANCHMSA-N 433.021 4.898 0 40 IJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)CC(=O)Nc1ccccc1Cl 31450690 XVTRNVDNJWVAOB-UHFFFAOYSA-N 436.270 4.807 0 40 IJAB O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 31819381 MSGBYIKMKYAMKU-VWLOTQADSA-N 439.559 4.841 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)o2)cc1C 33103760 MYGQPWNGVNZKJL-UHFFFAOYSA-N 431.536 4.695 0 40 IJAB COc1cccc(-c2cc(C(=O)Nc3cc(-c4ccccc4)no3)c3c(C)nn(C)c3n2)c1 36616598 LXHSPJLCLOOSJG-UHFFFAOYSA-N 439.475 4.860 0 40 IJAB COc1cccc([C@@H](NC(=O)N[C@H](c2ccc(Cl)cc2)C(C)C)c2nccn2C)c1 40071228 RRAYDFHLEBPKRC-LEWJYISDSA-N 426.948 4.868 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 44855669 WLIIRJLDVPBVGQ-QFIPXVFZSA-N 442.987 4.979 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1cccc(Cl)c1 57486780 UWKPIIKNXOFAFL-UHFFFAOYSA-N 427.291 4.828 0 40 IJAB CCCCC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 59557226 ZAOWVWJZRKPRKC-UHFFFAOYSA-N 445.032 4.665 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)Nc1ccccc1F 67207412 AYLSSNUKKOFRSQ-UHFFFAOYSA-N 441.260 4.745 0 40 IJAB Cc1ncc(C(=O)O[C@H](c2ccccc2)C2CCN(C(=O)c3cnc(C)s3)CC2)s1 69394535 RRVXCBBKIMJNTO-HXUWFJFHSA-N 441.578 4.667 0 40 IJAB COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4cccc(C(C)=O)c4)ncnc23)cc1 71328146 MMXMEDVCLIGNSY-UHFFFAOYSA-N 432.505 4.567 0 40 IJAB CC(C)CN(C(=O)OC(C)(C)C)c1ccc(C(=O)CCCNC(=O)OC(C)(C)C)cn1 72214542 POZFWXFNSZVNPG-UHFFFAOYSA-N 435.565 4.967 0 40 IJAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12 72341606 XMSDNOJGYAUYLU-UHFFFAOYSA-N 427.957 4.545 0 40 IJAB CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)CC(F)(F)F)sc2ccccc12 72370796 GIAUEYHRMUFIOP-HNNXBMFYSA-N 426.504 4.869 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1Cc1ccccn1 72380083 ZEVNJLKQRCVQTP-FQEVSTJZSA-N 437.609 4.660 0 40 IJAB CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)CC2)cc1 72390485 FCOBGQCBOSKBCF-UHFFFAOYSA-N 430.430 4.560 0 40 IJAB O=C(COc1ccc(Br)cc1)N(CC(F)(F)F)[C@H]1CCCc2cccnc21 95462411 HGZOSZZBUUREDF-INIZCTEOSA-N 443.263 4.691 0 40 IJAB COc1ccc2c(c1)c(C(=O)CSc1nnc3c(n1)[C@@]1(C)CC[C@H]3C1(C)C)c(C)n2C 100477094 LHWWAVHDBGOSHI-VOIUYBSRSA-N 436.581 4.830 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c(C)c1 113939612 URRYVSNHEODSBV-SFHVURJKSA-N 437.005 4.689 0 40 IJAB CCOc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)cc1 223491720 LCTBQMDAOWPXFH-UHFFFAOYSA-N 446.613 4.612 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 223719440 BTPGQQWQWFRXQW-INIZCTEOSA-N 449.378 4.848 0 40 IJAB Cc1cccc(OCCNC(=O)COc2ccc3ccccc3c2Br)c1C 223936559 LVLCWHRDSRLMNH-UHFFFAOYSA-N 428.326 4.793 0 40 IJAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c2)cc1 224003538 RPNODFKHMGTONT-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB C[C@@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc(F)cc1)S(C)(=O)=O 224006024 FZWARESBMCABIR-AWEZNQCLSA-N 426.469 4.518 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1C 224342211 JMONWQSTHNZSHL-NRFANRHFSA-N 430.976 4.588 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(C)cc1 224835687 DLEUVVAQGRVTEL-LJQANCHMSA-N 430.976 4.751 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 225191924 VGXYYNAEQUSQHV-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB CCCc1ccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1 225198495 JLZCJPCWKCICPB-MOHJPFBDSA-N 432.520 4.507 0 40 IJAB Cc1nc2ccc(C(=O)N3CCO[C@@H](c4cccc(Cc5ccccc5F)n4)C3)cc2s1 257249224 JHIKWQATNMBEAI-HSZRJFAPSA-N 447.535 4.943 0 40 IJAB Cc1nc([C@H]2CCCN(C(=O)CC(C)(C)C)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 257333617 YCHHSMVJIQBJOA-SFHVURJKSA-N 440.563 4.556 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)c2)cc1 260508152 PWNBXBJJWBYCCY-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NC3CCCCC3)n2)C1 260707692 AXZUTXVHWIRVOF-ZWKOTPCHSA-N 430.666 4.711 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)cc1 260928667 KGRHUGKKFCPVQX-HXUWFJFHSA-N 430.614 4.598 0 40 IJAB COCC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(-c3cncnc3)ccc21 643562993 BRJCSMBSRSZZNU-UHFFFAOYSA-N 438.616 4.935 0 40 IJAB COc1ccccc1-n1nnc(C(=O)Nc2nc3ccc(C)cc3s2)c1-c1ccncc1 670529692 KYEHMKUWHVNHOJ-UHFFFAOYSA-N 442.504 4.508 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cccc(OC)c3o2)n1C 687504 WCGJECRTIWIKTK-UHFFFAOYSA-N 436.537 4.839 0 40 IJAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccccc1O 1320630 KLCQCQHUHBDTSJ-QHCPKHFHSA-N 442.298 4.706 0 40 IJAB CCCOC(=O)c1cccc(Nc2c(C(=O)OCC)cnc3ccc(C(=O)OC)cc23)c1 1775446 NSASFTWHEGFDGZ-UHFFFAOYSA-N 436.464 4.509 0 40 IJAB biogenic O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc(F)c(Cl)c1 2335994 VLQUUZDIALQFML-UHFFFAOYSA-N 443.891 4.505 0 40 IJAB Cc1ccc(Cn2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2366179 QNPTZTGCDFWMBA-UHFFFAOYSA-N 427.533 4.515 0 40 IJAB O=C(Cc1ccc(Br)cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 3293232 ROYACEUYJZORNW-UHFFFAOYSA-N 431.311 4.525 0 40 IJAB CC(=O)NCCC(=O)Nc1cc(Cl)ccc1Oc1ccc(C(=O)c2ccccc2)cc1 3419535 ACKPQDVTHVZDHT-UHFFFAOYSA-N 436.895 4.828 0 40 IJAB Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 3447387 SIHGLYBTYPQJDH-UHFFFAOYSA-N 448.397 4.685 0 40 IJAB CC(C)c1ccccc1-n1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O 3482701 FCJPCHQVJLXBPF-UHFFFAOYSA-N 443.572 4.918 0 40 IJAB COc1ccc(NC(=O)Cc2c(C)c3cc4c5c(oc4cc3oc2=O)CCCC5)cc1OC 8791459 XLWYJLAGSILCOZ-UHFFFAOYSA-N 447.487 4.925 0 40 IJAB biogenic CCN1C(=O)c2cc(NS(=O)(=O)c3cc(C)ccc3OC)ccc2Oc2ccccc21 8961124 BIFPAWSSZDPBHF-UHFFFAOYSA-N 438.505 4.577 0 40 IJAB CCCCc1cc(=O)oc2cc(OC(=O)CCCNC(=O)OCc3ccccc3)ccc12 9033982 VKEAYNGXZSNEFO-UHFFFAOYSA-N 437.492 4.748 0 40 IJAB biogenic CCCN(CCC)C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(C)cc1 9238682 JVFMSYAGELZABS-NHCUHLMSSA-N 435.597 4.661 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4nccs4)c3C)o2)cc1 9244984 IWUWAPCFPDEHOQ-UHFFFAOYSA-N 426.523 4.584 0 40 IJAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C[C@H]1OC(=O)c3ccccc31)CC2 9592778 IQRHBJXJOPTYNK-DVECYGJZSA-N 449.528 4.541 0 40 IJAB COCCn1c(SCc2cn3cc(Cl)ccc3n2)nnc1-c1ccc(Cl)cc1 9661790 ORBGJEMRHPCXQM-UHFFFAOYSA-N 434.352 4.838 0 40 IJAB C[C@H](Nc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9913065 JPQBWUXUWYWMMU-ZDUSSCGKSA-N 427.854 4.635 0 40 IJAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCC[C@H]1c1ccc2c(c1)OCCO2 10024120 YBUILKCWBTVFLI-QTWIXLPOSA-N 441.911 4.649 0 40 IJAB CCc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10335754 AITLUSAEPSAPPM-UHFFFAOYSA-N 426.513 4.607 0 40 IJAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 10335994 FNJIULUYHRNJET-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 10630402 IHOMLWDKGMBXER-UHFFFAOYSA-N 437.348 4.796 0 40 IJAB CC(C)Cn1c(SCC(=O)N(C)Cc2ccsc2)nc2ccc(Cl)cc2c1=O 11071583 RYMHSNYAQXAXQX-UHFFFAOYSA-N 436.002 4.518 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cccc(OC)c3OC)cc2n1 12230325 PAAJRRMVVCCRRW-KRWDZBQOSA-N 434.462 4.665 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCCC2)cc1 12526123 MOPMKSQITFYKNQ-UHFFFAOYSA-N 426.542 4.574 0 40 IJAB O=C(NCCc1ccccc1)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F 12744873 PCEVLBPSNUCXQQ-UHFFFAOYSA-N 427.348 4.882 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)c1csnn1)c1ccccc1F 12869842 SBUOMASKHLMFSH-FQEVSTJZSA-N 440.544 4.679 0 40 IJAB Cc1c(CCC(=O)NCCCN(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12886855 LMJYKNNPVSSLQX-UHFFFAOYSA-N 432.520 4.515 0 40 IJAB biogenic CCn1c(SCC(=O)N(C)Cc2ccco2)nc2scc(-c3cccs3)c2c1=O 12975993 PDCNKJPYPDRYLA-UHFFFAOYSA-N 445.591 4.550 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N[C@H](C)c2ccc(F)cc2)cc1 12985774 VGRKKCOSBVLZPD-SJORKVTESA-N 435.499 4.764 0 40 IJAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1CNCCCOC[C@H]1CCCO1 13112753 AKKRLVFSYYFMST-OAHLLOKOSA-N 446.806 4.875 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 14123002 CNTRRUJSNMHLIQ-UHFFFAOYSA-N 437.352 4.740 0 40 IJAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 14397052 TXTJQRSCAQVTSR-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1 14920541 QNPLQKFULSJFAE-UHFFFAOYSA-N 425.282 4.962 0 40 IJAB O=C(NCc1ccccc1Cl)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15968581 IAOLOVVKVVETAQ-ISKFKSNPSA-N 441.918 4.608 0 40 IJAB biogenic Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(F)cc3)no2)cc1F 16846613 WRZOPHWBJOKQQN-UHFFFAOYSA-N 447.488 4.877 0 40 IJAB Cc1cc([C@@H]2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)on1 19120157 UELZDPKIEDNJID-INIZCTEOSA-N 433.434 4.679 0 40 IJAB CNc1ncccc1CN1CCC(c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)CC1 19452432 OZBOEZHGLGVWNU-UHFFFAOYSA-N 432.494 4.688 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(CCc2ccccc2)C1 19579490 DUACFJUNAGCHQH-MUUNZHRXSA-N 427.592 4.704 0 40 IJAB CN(C)[C@@H](C(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1)c1ccc(F)cc1 19581573 RKQDOCOIOSHCNC-YCRPNKLZSA-N 448.464 4.730 0 40 IJAB Cc1ccc2c(CN3CCC[C@H]3c3ncc(C(=O)N4CCCCC4)c(C)n3)c(C)n(C)c2c1 19756117 SWRGHUJYFUNDOJ-DEOSSOPVSA-N 445.611 4.857 0 40 IJAB CC[C@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccc(C)cc1 19932679 UGVRCRLRSKWFSI-NRFANRHFSA-N 438.524 4.577 0 40 IJAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1 20035128 RKWNCRSOIIZLBS-HXUWFJFHSA-N 430.548 4.845 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1ccccc1 20617475 CJCNQUHJGDZDKL-PNHLSOANSA-N 449.894 4.775 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 22531612 FEHPXYUALAMDAQ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cs2)cc1 24745945 FBGVMLRWDDDLOJ-HNNXBMFYSA-N 428.579 4.828 0 40 IJAB O=C(Nc1ccccc1C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1)c1cccs1 25613252 VWZYWJVFZRTFHQ-UHFFFAOYSA-N 428.517 4.806 0 40 IJAB CN(C)[C@@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccc(C(C)(C)C)cc1 28289720 KTNHDXXUAJULNW-IBGZPJMESA-N 426.944 4.777 0 40 IJAB CCN1CCN(C2(CNC(=O)c3oc4cc(C)c(Cl)cc4c3C)CCCCC2)CC1 28292627 QBCJFIXEYJFLIL-UHFFFAOYSA-N 432.008 4.773 0 40 IJAB C[C@H](c1nnc(SCc2nc(-c3cccs3)no2)n1-c1ccc(Cl)cc1)N(C)C 32668411 MUYHMBCSJXABQT-GFCCVEGCSA-N 446.989 4.947 0 40 IJAB Cc1ccc(SCCNC(=O)CSc2nnc(C[C@H](C)c3ccccc3)o2)cc1 32739559 AQRMOVDUXNPMHV-KRWDZBQOSA-N 427.595 4.725 0 40 IJAB C[C@@H]1CCc2[nH]c3c(C(=O)NCc4ccc(C(=O)N5CCCCC5)cc4)cccc3c2C1 32914266 CSOFALOIPUANFC-GOSISDBHSA-N 429.564 4.849 0 40 IJAB CCN(CC)C(=O)c1cnc2ccc(F)cc2c1S(=O)(=O)c1ccc(CC(C)C)cc1 33249457 BRGLPNGEUXFYOQ-UHFFFAOYSA-N 442.556 4.887 0 40 IJAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33568586 SINTZLSUQGCDEK-IBGZPJMESA-N 436.533 4.518 0 40 IJAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3N3CCCC3)c12 36615883 XDXNPBHYUHDNMX-UHFFFAOYSA-N 431.565 4.535 0 40 IJAB COc1ccc(-c2noc(-c3cn(-c4cccc(F)c4)c(=O)c4ccccc34)n2)cc1OC 38487261 VZAIIXRTWZFYKF-UHFFFAOYSA-N 443.434 4.864 0 40 IJAB Cc1nn2c(nnc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccc(Cl)cc1 40395975 XTSNTEVLCJJCQH-UHFFFAOYSA-N 436.302 4.770 0 40 IJAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 44791678 WFZSBJCAXFKMJT-UHFFFAOYSA-N 434.439 4.539 0 40 IJAB CCc1nnc2sc(-c3cccc(NC(=O)COc4cc(C)c(Cl)c(C)c4)c3)nn12 57316910 QYJFWWSMLXZOHX-UHFFFAOYSA-N 441.944 4.703 0 40 IJAB CCOc1ccc(-c2cc3c(SCC(=O)NCc4ccc(C)cc4)nccn3n2)cc1 67290346 FALWAVSOYQXPFD-UHFFFAOYSA-N 432.549 4.512 0 40 IJAB COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC 85411906 NGNIIZWBRXIISN-FQEVSTJZSA-N 431.558 4.984 0 40 IJAB Cc1cc(CNCc2cn(-c3ccccc3)nc2-c2ccccc2)nc(N2CCCCC2)n1 89599446 ORHGOBADYXFANN-UHFFFAOYSA-N 438.579 4.918 0 40 IJAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1Cl 90594468 GXALCKONCNJNAX-INIZCTEOSA-N 445.306 4.696 0 40 IJAB CN(C(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1)c1ccc(F)cc1 95954330 QTBXTWHXCQJJDT-UHFFFAOYSA-N 431.261 4.734 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 102080881 CEVXNXJGTYHRCT-YXXDYIONSA-N 435.351 4.522 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)ccc2ccccc12 107585599 YNJWGDWHHMCMFB-UHFFFAOYSA-N 436.512 4.726 0 40 IJAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCC3=CCCCC3)c2c1 215697167 OKZMLIFLVZOMBO-XYGWBWBKSA-N 443.547 4.954 0 40 IJAB COc1ccc(-c2noc(CNC(=O)CCCSc3ccc(Cl)cc3)n2)c(OC)c1 222696886 ZXKMYOWQRNCORR-UHFFFAOYSA-N 447.944 4.596 0 40 IJAB CSc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1NC(=O)C(C)C 223780596 MXYWXLSZJDPKKP-UHFFFAOYSA-N 446.516 4.500 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cc3C)c2)cc1 224039739 WRJKTKUFNYTDGW-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCc1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1Cl 224070315 WAUFDJQPECGPGV-UHFFFAOYSA-N 444.940 4.964 0 40 IJAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCSC3CCCCC3)c2)cc1 224145368 CPHBOJPTAALWDD-UHFFFAOYSA-N 446.638 4.616 0 40 IJAB Cc1cc(C)c(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)c(C)c1 224826783 URYNIGYSCWXHQV-UHFFFAOYSA-N 442.625 4.888 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 225174129 PMJZJHRIEJNABT-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB Cc1ccccc1CN(C(=O)CSCc1ccccc1Cl)[C@H](C)C(=O)NC(C)C 225477904 IOSWLGLBMRGVOI-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1 225548855 AIKREKGGAQXDMO-DENIHFKCSA-N 449.016 4.644 0 40 IJAB COc1ccc(C(=O)n2c(N)c(C(=O)Nc3ccccc3Cl)c3ccccc32)cc1OC 226819786 OYEROBZKEQYTHM-UHFFFAOYSA-N 449.894 4.835 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@H]2CN(C(=O)c3cccc4cccnc34)CCO2)n1 257291399 QGTUWSJSUBLTJX-OAQYLSRUSA-N 445.548 4.660 0 40 IJAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4CCCC[C@H]4C)cc3)CCOCC2)cc1 260814505 JUPXBDALNKSZCK-JOCHJYFZSA-N 436.596 4.935 0 40 IJAB Cc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 260917426 DFOYEPSOSYQATO-IAGOWNOFSA-N 449.016 4.559 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3C)C2)c(C)c1 408553715 QFZUGZZGFRXLRI-GOSISDBHSA-N 434.989 4.613 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccccc2F)cc1NC(=O)c1ccc(Cl)cc1 408561104 QQUZFXYAZCGGHI-UHFFFAOYSA-N 448.903 4.931 0 40 IJAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)c1 408705242 AGWRAGVPKMFXKB-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB O=C1N/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1c1ccc(Cl)cc1 409169755 ZFMAOLJJGOPXTL-LDADJPATSA-N 442.700 4.991 0 40 IJAB CCCCOC(=O)c1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)ccc1Cl 409208057 AMZRAFNZRSRXDL-UHFFFAOYSA-N 444.944 4.608 0 40 IJAB CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1 409234169 MVOKHYQOGDHXCI-UHFFFAOYSA-N 432.973 4.918 0 40 IJAB C[C@H]1c2c(F)cccc2CCN1C(=O)CCCC(=O)N1CCc2cccc(F)c2[C@@H]1C 523145639 FPTVUNQGXCLFHZ-IRXDYDNUSA-N 426.507 4.727 0 40 IJAB O=C(O)CCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2F)cc1F 625075172 ATMPGSIVCOQFCP-UHFFFAOYSA-N 447.459 4.676 0 40 IJAB Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)Nc1cc(-c2cccc(F)c2F)[nH]n1 1214996458 ITKAIXKOPDNGRE-UHFFFAOYSA-N 425.439 4.543 0 40 IJAB CC(C)n1cc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cn1 1671300511 DVNLSBMHKFOHNM-FQEVSTJZSA-N 448.386 4.637 0 40 IJAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 649448 RTVUPGCGXNJLGK-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB COc1cccc(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)c1 702506 HDFNCXGBTBLYKU-UHFFFAOYSA-N 434.561 4.860 0 40 IJAB O=S(=O)(N[C@@H](c1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1 1062616 HCPJJJZLHGDBKR-ZDUSSCGKSA-N 443.577 4.839 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)NC2CCCCC2)c1C 1076846 IQAMFRNQJVYOLP-UHFFFAOYSA-N 432.517 4.687 0 40 IJAB Cc1cccc2cc(-c3nc4c(C)cccn4c3NCc3ccc4c(c3)OCO4)c(=O)[nH]c12 1330106 SRNYMAQGEIEXEG-UHFFFAOYSA-N 438.487 4.800 0 40 IJAB CC(C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 1377103 NVPPEHFLRSCGOO-OAHLLOKOSA-N 440.638 4.963 0 40 IJAB CCCCCCn1c(N)c(C(=O)NCc2ccccc2OC)c2nc3ccccc3nc21 2220073 MKNDPLONCZSIAM-UHFFFAOYSA-N 431.540 4.686 0 40 IJAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3C)c3ccccc23)c1 2722260 MWZZNMHVICQIPH-UHFFFAOYSA-N 432.545 4.719 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1cccc(C)c1 2965468 KSKXGTQSAFKPHW-VQTJNVASSA-N 434.565 4.760 0 40 IJAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)N(C)c1ccccc1 3465958 QPECAEOVZJXEMW-INIZCTEOSA-N 433.508 4.668 0 40 IJAB COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12 4104903 OYZXDVPSGCKVOQ-UQBPGWFLSA-N 430.541 4.844 0 40 IJAB biogenic,in-vitro COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccccc1 6297335 TXDOQAPBQSVTGA-UHFFFAOYSA-N 449.557 4.864 0 40 IJAB CCc1ccc([C@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789852 URJUEIZDCMMAJU-DFHRPNOPSA-N 441.575 4.704 0 40 IJAB biogenic CCCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239635 DOYDBBGNGXANEV-UXHICEINSA-N 441.988 4.899 0 40 IJAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc2c(c1)OCCO2 9256376 KBTKSTQPLWRASS-UHFFFAOYSA-N 425.488 4.583 0 40 IJAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(Cl)cc3)n3ccccc23)c(OC)c1 9316705 NJSQCJQNMALAHU-UHFFFAOYSA-N 449.894 4.675 0 40 IJAB CCCCCCN(CC(=O)Nc1c(F)cccc1F)CC(=O)Nc1c(F)cccc1F 9442178 PFABNMFYPUHGQW-UHFFFAOYSA-N 439.453 4.703 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1cccc(C(F)(F)F)c1 9463882 RSSREHCVUAWQGW-UHFFFAOYSA-N 448.426 4.929 0 40 IJAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4)nc3ccccc32)cc1 9513091 YZGBZWGDXKRWIW-UHFFFAOYSA-N 429.501 4.504 0 40 IJAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccnc(Cl)c1 9670284 QHUFVTJOAOIMPA-QGZVFWFLSA-N 444.274 4.516 0 40 IJAB COc1ccc([C@@H](CNC(=O)Cc2csc(-c3ccccc3)n2)N2CCCCC2)cc1 9712064 WSTPIVCDJSPHMU-HSZRJFAPSA-N 435.593 4.705 0 40 IJAB COc1ccc(NC(=O)[C@H](Sc2nnnn2C2CCCC2)c2ccccc2)cc1Cl 9739556 KWAPPWFGMKIUAU-LJQANCHMSA-N 443.960 4.922 0 40 IJAB O=c1cc(CNc2ccc(Cl)c(C(F)(F)F)c2)nc2ccc(Br)cn12 9813418 HUHZHSRVIRHILB-UHFFFAOYSA-N 432.627 4.741 0 40 IJAB O=C(c1ccc(CN2CCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 10691173 XOBDJGKYCPRDOF-UHFFFAOYSA-N 439.603 4.830 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2C(=O)NC2CCCCCC2)cc1Cl 12690434 MZEZVAHSVAWSBR-UHFFFAOYSA-N 430.932 4.819 0 40 IJAB Cc1ccc(C2=NCC(=O)N(CC(=O)N3CCCCCC3)c3sc4c(c32)CCCC4)cc1 12834010 WBOJURHKKHADGT-UHFFFAOYSA-N 449.620 4.522 0 40 IJAB Cc1ccc(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 12852726 SUYPZZDCYPSSLG-CCLHPLFOSA-N 447.579 4.665 0 40 IJAB CCCCc1noc([C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)n1 12904965 BROCZTNJXVFSPI-ZFWWWQNUSA-N 448.976 4.808 0 40 IJAB CCOCCCNC(=O)CSc1nc(-c2ccc(F)cc2)nc2ccc(CC)cc12 13084503 YJPPBYXTYNBIEB-UHFFFAOYSA-N 427.545 4.633 0 40 IJAB COc1cccc(-n2c(SC[C@@H]3CCCCO3)nc3sc4c(c3c2=O)CCCC4)c1 13138184 YTMGPDCVSOUUGI-KRWDZBQOSA-N 442.606 4.996 0 40 IJAB CCCCCn1nc(C(=O)Nc2nc3ccc(OCC)cc3s2)c2ccccc2c1=O 13138727 JGIILNFPRRNUHG-UHFFFAOYSA-N 436.537 4.847 0 40 IJAB Cc1cc(SCC(=O)Nc2ccc(CN3CCOCC3)cc2)c(C)cc1Br 14113455 KOSYCJMGEBEXPK-UHFFFAOYSA-N 449.414 4.629 0 40 IJAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)OCCCO2 14125277 YFXYBMQJBBVPMT-UHFFFAOYSA-N 425.485 4.555 0 40 IJAB Cc1[nH]c(=S)sc1CC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 14505567 YCXQHYAWIJWQAR-UHFFFAOYSA-N 434.590 4.885 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(F)c(F)c3F)nc2n1 15002144 JORVGLMJLWEMRS-UHFFFAOYSA-N 443.454 4.703 0 40 IJAB COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(F)c(Cl)c2)cs1 16047530 PXTVJGXJBGRHBO-UHFFFAOYSA-N 434.880 4.769 0 40 IJAB O=C(NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(F)cc1 17098385 NCPDJJWGUKVQLW-UHFFFAOYSA-N 433.464 4.951 0 40 IJAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C)s2)nc(C2CC2)n1 19217073 XWPCJBBXPFTGRT-IBGZPJMESA-N 431.565 4.961 0 40 IJAB COc1ccc(OCCc2sc([C@@]3(O)CCCN(C4CCCC4)CC3)nc2C)cc1 19705414 VFEANWSPPNDWNJ-XMMPIXPASA-N 430.614 4.698 0 40 IJAB CCOc1ccc([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 20450599 YPONZELBDNJSTB-GOSISDBHSA-N 438.549 4.686 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cccc(Cl)c2)cc1 22430897 YYOOMEJXEHXNDH-UHFFFAOYSA-N 434.989 4.635 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 22539863 SAPVSRKMEHQEJW-RTBURBONSA-N 449.016 4.543 0 40 IJAB Cc1cccc(Nc2nnc(SCC(=O)N[C@@H]3CCOc4ccccc43)s2)c1C 27029134 SLUUIVWHXMDZSU-QGZVFWFLSA-N 426.567 4.631 0 40 IJAB Cc1ccc(C(=O)C2CCN(Cn3c(=O)oc4cc(Br)ccc43)CC2)c(C)c1 29539845 XCXDVBVXVNYEEF-UHFFFAOYSA-N 443.341 4.526 0 40 IJAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccn2)n1Cc1ccccc1 35290244 SOEJFYHDVLUKNB-SFHVURJKSA-N 429.549 4.816 0 40 IJAB Cc1nn([C@@H](C)CCNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)c(C)c1Cl 36612488 SOWKNLSVPOBMSQ-JTQLQIEISA-N 441.841 4.603 0 40 IJAB Cc1cc(C(=O)N2CCN(C(=O)Nc3ccccc3N(C)c3ccccc3)CC2)c(C)o1 48324720 ZNKIHRLNGVVUOC-UHFFFAOYSA-N 432.524 4.654 0 40 IJAB CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl 57487768 QCGVUINUDQGXEH-UHFFFAOYSA-N 436.002 4.841 0 40 IJAB CC(C)OCCCNC(=O)C1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)CC1 57595294 QTIZFIQYRVDVPX-HXUWFJFHSA-N 448.673 4.683 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@H](c3ccc(Nc4cnccn4)cn3)C2)ccc1F 72353466 MKMJAROZYGTJPT-FQEVSTJZSA-N 433.531 4.792 0 40 IJAB Cc1cc(-c2ccc(N)nc2)cc([C@H]2CCCN(C(=O)c3cc4cc(F)ccc4n3C)C2)n1 72353674 KIGNECTXCOXZOP-SFHVURJKSA-N 443.526 4.685 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1Cc1cnc(C)s1 72370505 KCXZVBQPDHMVQT-QGZVFWFLSA-N 443.638 4.640 0 40 IJAB C[C@@H](CCN1CCC([C@@H](NC(=O)c2ccccn2)c2nccs2)CC1)c1ccccc1 72394628 VENJJJQIGZJTKF-WMZHIEFXSA-N 434.609 4.915 0 40 IJAB O=C(Nc1ccc(Br)cc1)c1cccnc1N1CCO[C@H](c2ccccc2)C1 84525611 CAHDLLOGHAZPCY-FQEVSTJZSA-N 438.325 4.674 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1(c2cccc(C(F)(F)F)c2)CC1 84634636 DKUMEJYZEFVPFS-UHFFFAOYSA-N 440.347 4.975 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 103031951 YXQMNNQGQZIRQX-UVLLPENVSA-N 447.000 4.624 0 40 IJAB Oc1cccc2c1C[C@H]1C[C@H]2CN(c2nc(Cl)nc(NCCC3=CCCCC3)n2)C1 107128027 PPKSKOFZCCMWFA-SJORKVTESA-N 425.964 4.699 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220430972 GYJIBHSINDCBKC-LLVKDONJSA-N 435.760 4.748 0 40 IJAB COCCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1Cl 222721614 YPAVRQPUZCTEGX-UHFFFAOYSA-N 441.380 4.632 0 40 IJAB COCc1nn2c(ncc3c(=O)n([C@H]4CCC[C@H](C)[C@@H]4C)ccc32)c1-c1ccc(F)cc1 223062169 RQWJYQLSLQFHSJ-QYWGDWMGSA-N 434.515 4.994 0 40 IJAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccn1 223133096 WVHYDIQSDSQBMN-DEOSSOPVSA-N 449.982 4.647 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1 223207527 UHMAPDBSOVBWTR-ZWKOTPCHSA-N 445.401 4.714 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1 223394942 ADIHBYGQJFXYFH-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223863647 LQGKZCUTWIHJKK-SFHVURJKSA-N 428.960 4.503 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 223891117 BUHIGWBPCZDHLV-BJKOFHAPSA-N 443.576 4.768 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)cc1 223960902 AEJNWZBERJOMRN-UHFFFAOYSA-N 446.931 4.561 0 40 IJAB COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 224239601 KIIOAUPOQVYDKX-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CCc1ccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 224252479 OAVUYOLCCRHWFL-UHFFFAOYSA-N 434.374 4.883 0 40 IJAB Cc1ccc(C(=O)N2CCc3ccccc32)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224319306 PEZFBNSZZNYNCF-UHFFFAOYSA-N 440.952 4.676 0 40 IJAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)nc1 224423494 SLCZFWDWEVEACV-GOTSBHOMSA-N 429.524 4.892 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 224836466 CBYXEZZDLHUPJS-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)ccc1F 224889784 OVUDKSDYAYPIAA-GOTSBHOMSA-N 429.524 4.892 0 40 IJAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)Cc3ccc(Cl)cc3Cl)ccc21 225154487 CQSOSKIBSJJMKR-UHFFFAOYSA-N 431.366 4.893 0 40 IJAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 225261920 GNNZXFRFIMSIAP-AREMUKBSSA-N 444.575 4.622 0 40 IJAB Cc1cc(NC(=S)NCCCc2cccc(OC(C)C)c2)ccc1N1CCCC1=O 225566388 FSDIFXNNQAQOMY-UHFFFAOYSA-N 425.598 4.828 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225587256 YWFBJKXAHMUQAH-KRWDZBQOSA-N 434.939 4.580 0 40 IJAB COC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)ccc1OC(C)C 225778506 XZXPYJSAOVHODB-UHFFFAOYSA-N 431.916 4.601 0 40 IJAB Cn1ccc2cc([C@H](O)CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 252484945 GKWRBYVELXUWGB-QGZVFWFLSA-N 430.348 4.679 0 40 IJAB Cc1ccc(CN(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 408613536 VESBYTDVSBZNBO-UHFFFAOYSA-N 442.625 4.723 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1Cl 408660472 LQUBUIIMJYYWLH-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1 408678310 FJIOTXLPMREKMT-UHFFFAOYSA-N 435.760 4.832 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 408682410 YEROXQRDLPZTQW-LJQANCHMSA-N 438.549 4.819 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OCC)c2)C1=O 409050665 YIJKIAVNSIEMIP-HMHNVIDESA-N 441.933 4.515 0 40 IJAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCCC4)c4ccccc34)C2=O)cc1 409123900 IYSIUKDSMPCOJC-HMAPJEAMSA-N 445.544 4.813 0 40 IJAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCc1ccc(Br)cc1 409338961 CNLOCZNNVKTBSI-UHFFFAOYSA-N 445.386 4.842 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)c1 409409059 MJFOFLPGWSNVMS-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB O=C(NCC1(Cc2nnc3ccccn23)CCCCC1)Nc1cccc(OC(F)(F)F)c1 524735172 BQFNOIARGWOECI-UHFFFAOYSA-N 447.461 4.943 0 40 IJAB CCC(CC)C(=O)N1CC[C@H]2CC(=O)Nc3cc(C4CCOCC4)ccc3OCC[C@H]2C1 1534646703 PQBQQVQSUJNKSQ-VXKWHMMOSA-N 442.600 4.593 0 40 IJAB C[C@H](Oc1ccc(F)c(F)c1)C(=O)NCc1ccc(Br)cc1C(F)(F)F 1584296149 MMFYOQUGCJOZFG-VIFPVBQESA-N 438.190 4.830 0 40 IJAB Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)NC3CCCCC3)n2)cc1 900013 UIDRGIDBAUUAKD-UHFFFAOYSA-N 429.611 4.609 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1OC 2253933 HGNUEJHNYAKQGS-GOTSBHOMSA-N 444.516 4.570 0 40 IJAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@H](c2ccccc2)N3)cc1 2419506 RWTJWDGNESMYHL-PKTZIBPZSA-N 439.519 4.614 0 40 IJAB O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2)c2ccc(F)cc12 2691753 OCKQHWUKVUEVER-UHFFFAOYSA-N 427.884 4.675 0 40 IJAB Cc1cnn([C@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)c1 2731571 AVXSLEBQKCMANB-GFCCVEGCSA-N 434.356 4.948 0 40 IJAB COCc1c(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)oc2ccccc12 3448442 PWQIKIXOZDPGQU-UHFFFAOYSA-N 436.489 4.807 0 40 IJAB CCCCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1 3652513 VIDXOJMNFVZSTN-NRFANRHFSA-N 430.570 4.715 0 40 IJAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 7388216 WFGODANDKULGAU-LFYBBSHMSA-N 425.960 4.687 0 40 IJAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1)c1ccc(Cl)cc1Cl 8450011 BEYYAGCQOUEDDW-KHGIDLIESA-N 430.287 4.748 0 40 IJAB Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccccc1 8916231 LSVCPTYHDJFKGG-UHFFFAOYSA-N 429.549 4.979 0 40 IJAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(F)cc1 9085885 AUUPFLPCPTVVQW-UHFFFAOYSA-N 426.860 4.809 0 40 IJAB COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 9192358 GPFRFKUGFGMSLU-HSZRJFAPSA-N 426.472 4.872 0 40 IJAB Cc1ccccc1N/C=C1/C(=O)N(c2ccc(Br)cn2)C(=O)c2ccccc21 9236512 IXVGIYJHYVSUCC-QGOAFFKASA-N 434.293 4.793 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239297 FURFTSOHTLCKDX-QZTJIDSGSA-N 447.486 4.566 0 40 IJAB O=C1S/C(=C/c2ccc(O)c(I)c2)C(=O)N1CC1CCCCC1 9323573 UYNZPSADLVHZNN-OQLLNIDSSA-N 443.306 4.613 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 9410605 OTVGQJUOYZEYPF-BZNIZROVSA-N 436.415 4.586 0 40 IJAB CCn1c(SCCCC(=O)c2ccccc2)nc2ccc(Br)cc2c1=O 9508708 IKURUXVRYOQRSO-UHFFFAOYSA-N 431.355 4.934 0 40 IJAB Cc1nc(-c2ccc(F)cc2)sc1CCNS(=O)(=O)c1ccc2c(c1)CCCC2 9578787 SAVSBBQTHDJDER-UHFFFAOYSA-N 430.570 4.657 0 40 IJAB C[C@@H]1CCCCN1C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1 9714737 KNBWHHQEWBLKFS-MRXNPFEDSA-N 441.984 4.591 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 9963964 GPAJCLTZPFECNI-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB CCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)c3ccc(CC)cc3)nnc12 10052370 JVDZUZKFLICVML-INIZCTEOSA-N 434.565 4.770 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)N1CCc2ccccc2C1 10212750 XDQDMXBFEPFGLI-UHFFFAOYSA-N 444.535 4.750 0 40 IJAB O=C1c2cccc3cccc(c23)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12885880 MVXRXRBRGPBVTP-UHFFFAOYSA-N 446.860 4.647 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3cccs3)ccc2C)c1 13070631 GODTVDNDTXVJEU-UHFFFAOYSA-N 442.562 4.767 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)cc2F)c1 13134924 ZTXXSHSLMMCNEG-UHFFFAOYSA-N 436.867 4.696 0 40 IJAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc(C)c1Cl 13684220 CNSSUYLXYFXBOA-UHFFFAOYSA-N 436.939 4.947 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715846 RFLPXJSWHUYGNN-OAQYLSRUSA-N 442.512 4.801 0 40 IJAB COc1ccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)cc1 13828259 JMRJZVBFCWNTJZ-UHFFFAOYSA-N 435.568 4.753 0 40 IJAB Cc1ccc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1I 14350979 ZOWUNWYMDVYMQV-UHFFFAOYSA-N 433.249 4.574 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1 14404906 XUMCZEUZYZMLSB-CCEZHUSRSA-N 426.476 4.986 0 40 IJAB CCc1cccc(C)c1NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 14427887 WWVCWDLZDQSQHU-UHFFFAOYSA-N 445.972 4.944 0 40 IJAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c(OC)c1OC 15082127 JUCDDPPCDXRCRT-AWEZNQCLSA-N 439.489 4.613 0 40 IJAB Cc1ccc(Cl)cc1N(C(=O)c1csnn1)[C@H](C(=O)NC1CCCC1)c1ccco1 15936181 SYDZIZYVFTUUFP-IBGZPJMESA-N 444.944 4.540 0 40 IJAB COc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 16195439 VIRNYZDJXDJZRJ-QGZVFWFLSA-N 440.765 4.959 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCC[C@@H]3c3cccs3)c(=O)c12 17130664 PISFBPAFKAFEED-QGZVFWFLSA-N 435.574 4.859 0 40 IJAB CC(C)(C)OC(=O)N[C@H](C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1 17729732 KAARAVYFLXFJOW-QFIPXVFZSA-N 449.503 4.843 0 40 IJAB CC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CCN(C(=O)C3CCCC3)CC2)no1 19500994 VLSZHMOLGOJLOL-HXUWFJFHSA-N 441.597 4.782 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccc(OC)c2)C1 19529026 VGTQTBZGTLYDDW-AREMUKBSSA-N 448.588 4.635 0 40 IJAB COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2)C1 19568943 XJPMIMWIIYHBCB-NBGIEHNGSA-N 433.527 4.613 0 40 IJAB COc1ccccc1C[C@H](C)NC(=O)CCn1c(-c2cccnc2C)cc2cccnc21 19583000 KFSSODGMTATZMH-SFHVURJKSA-N 428.536 4.553 0 40 IJAB Cc1ccc(C(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)cn1 19764885 FSDAFLZQEZTEKD-NRFANRHFSA-N 449.942 4.762 0 40 IJAB CC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 20448218 HDFNOQDRGBFXBM-OAHLLOKOSA-N 446.594 4.572 0 40 IJAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 21533797 JEEAUJYIOZWXCJ-AWEZNQCLSA-N 440.956 4.690 0 40 IJAB COc1cc2c(cc1NC(=O)[C@@H](C)NC[C@@H](c1ccccc1)N(C)C)oc1ccccc12 22038598 AOXXIVJRETWWIW-VGSWGCGISA-N 431.536 4.814 0 40 IJAB CCn1cc(C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c(=O)c2cc(C(F)(F)F)ccc21 22237032 NPGPJRSDFKIXFT-CYBMUJFWSA-N 448.441 4.548 0 40 IJAB O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCCN(Cc3ccc(Cl)cc3)CC2)c1 24060820 VFCHNCSYQDSSEB-UHFFFAOYSA-N 439.368 4.806 0 40 IJAB CCCN(Cc1csc(N(C(C)=O)c2ccccc2)n1)Cc1nnc(-c2ccco2)o1 24574415 CMCXWMQYNGLGHR-UHFFFAOYSA-N 437.525 4.883 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1cc(F)ccc1Br 32817117 DJZYIILOYOOFHN-UHFFFAOYSA-N 426.307 4.557 0 40 IJAB Cc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2cccc(Cl)c2)cc1 35372813 STRYAFCHKABASF-UHFFFAOYSA-N 441.000 4.643 0 40 IJAB CCc1c(C)sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1 35897905 QJCIPEZBXBFKNI-OHQAAIJDSA-N 438.549 4.723 0 40 IJAB COc1ccc(Cn2c([C@@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1 40253280 PPTYIULUPYHXAD-LJQANCHMSA-N 427.504 4.622 0 40 IJAB COc1cc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2cccs2)cc(OC)c1 46022276 XPVBQBOWJOKQNO-UHFFFAOYSA-N 443.594 4.999 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)N[C@@H](C)c1ccc(OCC(F)(F)F)cc1 58159492 RDJXPHAKQIZTPN-INIZCTEOSA-N 437.462 4.586 0 40 IJAB Cc1ccc(Br)cc1NC(=O)CCNC(=O)Cn1ccc2ccc(Cl)cc21 60307707 CMYYBVOGDNKRQE-UHFFFAOYSA-N 448.748 4.511 0 40 IJAB COCCn1ccc2c(NC(=O)Cn3ccc4ccc(Br)cc43)cccc21 70666528 IRUFVEFCNDHSJR-UHFFFAOYSA-N 426.314 4.644 0 40 IJAB biogenic Cc1cccc2cc([C@@H]3CC(c4ccsc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 71924240 WEDXJUVXFDGZAS-KRWDZBQOSA-N 427.913 4.801 0 40 IJAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(c2ccccc2)CC1)N1CCCCC1 72328389 ORNYQEZYNGRWLC-UHFFFAOYSA-N 434.971 4.841 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccccc3F)no2)CCN(Cc2cccc(O)c2)CC1 72393940 PKFAEVMTHNPFGJ-UHFFFAOYSA-N 438.499 4.574 0 40 IJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 95482401 BHZQKDHVGYPNGX-QGZVFWFLSA-N 444.329 4.590 0 40 IJAB O=C(COc1ccc2c(c1)OCO2)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96487904 RRSDHIPJYHLRFR-DGNAHBTNSA-N 446.459 4.803 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1 105410184 PAJDAIKIBIELOC-FQEVSTJZSA-N 446.613 4.613 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1 222400026 BNUZZFWNPPPXOP-QHCPKHFHSA-N 426.626 4.950 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1 222507195 ZYJFJYRGAODRCL-OAQYLSRUSA-N 433.017 4.905 0 40 IJAB CSc1cccc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 222625395 VSSNRJLNBUWRDW-UHFFFAOYSA-N 446.516 4.612 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1 222679776 DHQCRYSWWGYWMY-OAHLLOKOSA-N 439.408 4.698 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1 223192604 INAIKAROHRNWSH-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1cccc(C)c1 223511935 BOCNBCZUJZSCLB-FQEVSTJZSA-N 442.625 4.570 0 40 IJAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 224158335 LIWWAADCRPYFML-RUZDIDTESA-N 428.576 4.784 0 40 IJAB COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1 224562006 UIPSGLABCOCTIG-PKTZIBPZSA-N 430.533 4.710 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1F 224894935 NCLXRNKSVNOZCA-OFAXGOBFSA-N 436.556 4.687 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1 225080235 JVWTZWDNVRZQPV-MOPGFXCFSA-N 430.976 4.668 0 40 IJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(CC)Cc1nc(-c2cccs2)no1 225095073 UKEMVQMTIIWFHK-LJQANCHMSA-N 425.554 4.883 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 225658429 FBCHNSRTKRRLPY-JXFKEZNVSA-N 434.939 4.580 0 40 IJAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1 225746340 DHGGGHROMHPORX-HXUWFJFHSA-N 438.574 4.541 0 40 IJAB O=C(c1snnc1-c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225760168 XPPGBYPCIFNGMR-UHFFFAOYSA-N 440.572 4.753 0 40 IJAB COc1cc(N)cc(Br)c1NC(=O)c1cc(Br)ccc1Cl 227146853 VJJXEMXXMKZKMH-UHFFFAOYSA-N 434.515 4.708 0 40 IJAB CC(C)C[C@]1(O)CCN(C(=O)c2cc3ccc(F)cc3[nH]2)C[C@@H]1Oc1ccc(F)cc1 257219378 DGOLLGSRWVHDOC-LADGPHEKSA-N 428.479 4.517 0 40 IJAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=S)N1 408605184 KVMRUAALOBKXOJ-SFHVURJKSA-N 449.370 4.845 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Cl)c3)C2=O)cc1Cl 409178993 MILBNCTWAJKKCF-FRKPEAEDSA-N 437.304 4.682 0 40 IJAB O=C(NC[C@H]1CCN(c2ccccc2F)C1)NC[C@H](Cc1ccccc1)c1ccccc1 1632395492 UYMRKRLAJPIGRR-VWNXMTODSA-N 431.555 4.978 0 40 IJAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N2CCOCC2)C1 920978 YVITWFPGYARKRX-KRWDZBQOSA-N 426.582 4.624 0 40 IJAB CC[C@H](C)NC(=O)c1c(N)n(-c2cc(Cl)ccc2Cl)c2nc3ccccc3nc12 2215525 RNVVSCVRAJMGNG-NSHDSACASA-N 428.323 4.991 0 40 IJAB CC(C)CCn1c(N)c(C(=O)N[C@@H](C)CCc2ccccc2)c2nc3ccccc3nc21 2410839 MMYAEEMHUNYQQT-SFHVURJKSA-N 429.568 4.964 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nnc2-c2ccccc2)cc1 3399993 FGSUPQBZVYPOMD-GOSISDBHSA-N 436.581 4.826 0 40 IJAB Cc1cc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)n(-c2ccccc2)n1 3436679 PFRMZIBASIFHJE-UHFFFAOYSA-N 435.578 4.795 0 40 IJAB CC(=O)O[C@@H]1C=C2C(C)=C[C@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 4082572 SDHHPVPFUVQWKY-AVHYYFBHSA-N 428.569 4.938 0 40 IJAB biogenic CO[C@H]1OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 4946586 CVWJHEJDZRHTCM-CWTOASCOSA-N 434.532 4.745 0 40 IJAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 6078273 VHBOQGGJWHJKBW-UHFFFAOYSA-N 436.625 4.686 0 40 IJAB Cc1ccc(-c2nn(CN3CCC(C(=O)N4CCCCCC4)CC3)c(=S)o2)cc1C 8186151 OHDMKZOGCGTCKK-UHFFFAOYSA-N 428.602 4.562 0 40 IJAB Cc1ccccc1C(=O)Nc1nnc(SCc2cc(=O)c3c(C)ccc(C)c3[nH]2)s1 8617271 UUOVQFAVDQIKPV-UHFFFAOYSA-N 436.562 4.849 0 40 IJAB CCCCc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3 8765427 VOPYZCVWZIBOCN-UHFFFAOYSA-N 436.508 4.652 0 40 IJAB biogenic Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)o3)[C@H](c3ccco3)C2)cc1 8862279 MWTCYQFSYHKLNA-IBGZPJMESA-N 445.504 4.503 0 40 IJAB COc1ccccc1-n1cnnc1SCC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 9111651 RKIVQLKJGATOPY-GOSISDBHSA-N 444.560 4.912 0 40 IJAB CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc1OCC 9194983 NGODDNALUSUTSZ-CQSZACIVSA-N 445.903 4.902 0 40 IJAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(OC[C@H]2CCCO2)cc1 9350367 PQJVIEMXYSSRFX-RCZVLFRGSA-N 441.531 4.835 0 40 IJAB COc1ccc(Nc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1 9469195 FVZYHUHVOFNFKG-UHFFFAOYSA-N 440.506 4.966 0 40 IJAB CCOc1cccc([C@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9487063 MGEKAUFTVFYLFQ-QFIPXVFZSA-N 430.460 4.800 0 40 IJAB O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)NCCc1cccc(Cl)c1 9627924 HUYRIXMGNGTHRH-UHFFFAOYSA-N 434.348 4.604 0 40 IJAB Cc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1 9632687 LQQQUAZLQNFWPU-UHFFFAOYSA-N 432.307 4.651 0 40 IJAB Cc1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2SCC(=O)NC[C@@H]2CCCO2)cc1 9674092 BNYFSTWCAINBDE-IBGZPJMESA-N 425.529 4.579 0 40 IJAB Cc1c(NC(=O)CSCc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 9882919 MZJCGRDYQHPOGO-UHFFFAOYSA-N 436.364 4.663 0 40 IJAB COc1ccc(-c2noc(CCC(=O)N3CCC(c4nc5ccccc5s4)CC3)n2)cc1 10089356 KMOKARZLYIVQEE-UHFFFAOYSA-N 448.548 4.694 0 40 IJAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 10325805 WGJHKOQTDUJSTG-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB CS(=O)(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCCC2)c1 10541478 MNSLFYXZVRABHZ-UHFFFAOYSA-N 440.487 4.742 0 40 IJAB O=C(NCC1CCOCC1)C1(Cc2ccccc2-c2ccc(F)c(F)c2)CCOCC1 12231750 QNRWOMFCHMUFDU-UHFFFAOYSA-N 429.507 4.514 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)c1sc(-c3ccccc3Cl)nc1C)CC2 12391358 HTYMTGDRLAQLRZ-UHFFFAOYSA-N 428.941 4.988 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)c1 12636689 WYSGFWCNCVXPEX-IBGZPJMESA-N 442.972 4.803 0 40 IJAB COc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)c2cccc3cc(C)cnc23)c1 12764528 KUMIBBHLOOEKNN-UHFFFAOYSA-N 433.485 4.551 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)CC1 12999247 WURNILHMARYOIS-DAFODLJHSA-N 447.318 4.613 0 40 IJAB O=C1NC2(CCCCCC2)C(=O)N1CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 13112654 XMJBBCBHZYVHFO-HXUWFJFHSA-N 449.576 4.511 0 40 IJAB CCOCCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F 13497179 INUFXDVZTHDKGY-QFIPXVFZSA-N 446.588 4.946 0 40 IJAB Cc1ccnc(NC(=O)COc2ccc(-c3[nH]nc(C)c3Oc3ccccc3)c(O)c2)c1 13736113 QMQOZRQFKZUKSX-UHFFFAOYSA-N 430.464 4.604 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c(C)c1 13981718 WOKYQZHNHPBLGM-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB COc1cc(NC(=O)c2nc(Cl)ccc2Cl)c(OC)cc1NC(=O)c1ccccc1 14122217 FTJKTSKABDCXDE-UHFFFAOYSA-N 446.290 4.910 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(c2c(CN3CCCC3)c(=O)oc3ccccc23)CC1 16347226 ZHBAQKDSBIMBQA-UHFFFAOYSA-N 437.971 4.677 0 40 IJAB COc1c(C(=O)NC(=S)Nc2ccc(F)cc2)cc2ccccc2c1Br 17098325 SUNRXCUCKSMWJB-UHFFFAOYSA-N 433.302 4.877 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3c(C)nn(CC(C)C)c3s2)c1C 18359194 CWVBULUKUUCRQZ-HNNXBMFYSA-N 429.542 4.638 0 40 IJAB COc1cccc(Cc2ccc([C@H]3CCCN(C(=O)c4n[nH]c5ccc(C)cc45)C3)nc2)c1 19690280 OSNFPBFCPBGAAI-NRFANRHFSA-N 440.547 4.886 0 40 IJAB CC(C)n1c(CN2CCO[C@H](c3nccnc3-c3cccc(F)c3)C2)nc2ccccc21 19693409 DEABVTHBNOUGJL-QFIPXVFZSA-N 431.515 4.787 0 40 IJAB CNc1cc(CN(C)C(C)=O)nc([C@H]2CCCN2Cc2cccc(-c3cccc(F)c3)c2)n1 19760548 ACHHUVGMZLVWCL-XMMPIXPASA-N 447.558 4.640 0 40 IJAB CCn1c(SCc2nnc(-c3cccc(C)c3)o2)nnc1-c1cccc(NC(C)=O)c1 19929503 HXQXKGOCDKSBBK-UHFFFAOYSA-N 434.525 4.574 0 40 IJAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1N1CCCC1=O 20112679 BYAFXXQCEXIPLC-UHFFFAOYSA-N 432.851 4.595 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCc3ccccc3)c2)cc1 20491989 LZDJXCMZBIDOHH-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CCc1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 20610865 IXATZMPYWLAGNQ-UHFFFAOYSA-N 436.899 4.662 0 40 IJAB COc1ccc(-c2nc(NC(=O)C3CCN(C(=O)c4ccccc4C)CC3)sc2C)cc1 21272758 UKIFJZDDKDIRCX-UHFFFAOYSA-N 449.576 4.926 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)Cn2c(COc3ccccc3)nc3ccccc32)cc1 21625212 WCWPAYPFBFIPMS-DEOSSOPVSA-N 441.531 4.988 0 40 IJAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cn1nc(C)c2ccccc2c1=O 22083392 DZYNCWCDUFRZRP-UHFFFAOYSA-N 449.576 4.834 0 40 IJAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 22798197 XALDRAJQIJCLGR-RBZOQEBVSA-N 439.603 4.612 0 40 IJAB Cc1nnc(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)n1Cc1ccccc1 25830728 XRGMHDROWPHYAV-FQEVSTJZSA-N 428.561 4.896 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)NC3CCCC3)n2-c2ccccc2C)cc1 28047467 JRARAGTZVMJCCF-UHFFFAOYSA-N 436.581 4.614 0 40 IJAB O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1 31164950 CMMNHPXIBQXLNO-UHFFFAOYSA-N 448.519 4.619 0 40 IJAB C[C@H]1CCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccco2)c2ccccc2S1 32950222 MOIFTPFGPCUUDZ-HNNXBMFYSA-N 440.594 4.806 0 40 IJAB O=C(COc1cc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc2c(c1)OCCO2 32985798 CSHTWXIHLZYRAM-UHFFFAOYSA-N 430.435 4.830 0 40 IJAB N#Cc1ccccc1COc1c(Br)cc(/C=C/C(=O)O)cc1Br 35341114 SNOOPKVQAXFGFB-AATRIKPKSA-N 437.087 4.760 0 40 IJAB O=C(CCCc1ccc(Cl)cc1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 48355083 VYDJWVMUEJXJBL-UHFFFAOYSA-N 426.900 4.520 0 40 IJAB Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 58084225 MYHJVYKBPYHLLR-SFHVURJKSA-N 438.531 4.617 0 40 IJAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3ccc(Cl)c(C)c3)oc12 67294179 JPHOVGARTQANMY-PIHGLKBESA-N 426.900 4.544 0 40 IJAB COC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](CCC(=O)OC(C)(C)C)CC(=O)O 71609948 PBXMUDKLPGMFLC-MRXNPFEDSA-N 439.508 4.790 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c2ccccc2)c1 71821943 CDIHSRHTPGZIAA-BJKOFHAPSA-N 446.478 4.859 0 40 IJAB COc1ccc(C)cc1CC(=O)N1CCCC[C@@H]1c1nc(C)ncc1-c1ccncc1C 72390701 DFGODWGDJDRLLW-HSZRJFAPSA-N 430.552 4.769 0 40 IJAB Cc1ccc(C(=O)N2CCC(NC(=O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 89629611 OWILIGQNKUXQFM-UHFFFAOYSA-N 444.531 4.587 0 40 IJAB Cc1nc(-c2cc(C(=O)NCc3ccc(F)c(F)c3)c3ccccn23)cn1-c1nccs1 96037936 OYGYVDQSEMYHDQ-UHFFFAOYSA-N 449.486 4.765 0 40 IJAB COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc(C)c1-c1cccc(Cl)c1 102343944 MQPCKZSOBXSWJZ-CLROSIBMSA-N 445.924 4.625 0 40 IJAB Cc1cc(=O)oc2cc(NC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)ccc12 107679960 LSUWOCJKWBMPGR-QFIPXVFZSA-N 426.472 4.601 0 40 IJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 216311990 RLXDHRSYZKPULN-NRFANRHFSA-N 444.940 4.937 0 40 IJAB COc1ccc2cc(C(=O)N3CCC[C@@H](Cc4nc(-c5ccccc5C)no4)C3)[nH]c2c1 220810421 XJKBAQVEIFMHIP-KRWDZBQOSA-N 430.508 4.630 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223657094 IKBAHLSRRLYBIM-NRFANRHFSA-N 430.976 4.613 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1c(F)cccc1Cl)[C@H](C)C(=O)NC1CCCC1 223790916 RSNZCIWGKBIXFN-QGZVFWFLSA-N 430.951 4.806 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1C 223852701 UNOCIBYPBFCVCY-IBGZPJMESA-N 442.987 4.812 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1 224182996 VCOLYIXWYITEJD-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)c1 224522825 MIIMZXQPQQYCTD-DNQXCXABSA-N 441.560 4.761 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)COc2ccc(C)c(C)c2)c1 224874357 LHKKNJWQPLBHOX-ORQKMDSUSA-N 432.520 4.559 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 225131038 RLFYMGIPEBZEMM-HSZRJFAPSA-N 426.626 4.870 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 225422211 UYQFRCDQTMPBJH-LEWJYISDSA-N 426.626 4.603 0 40 IJAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1ccc(Cl)cc1Cl 225524918 NHDHFMAYCKLGMO-NDENLUEZSA-N 429.303 4.982 0 40 IJAB Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)c1 225623310 QPGQGQYYPBPYGA-DHIUTWEWSA-N 434.565 4.601 0 40 IJAB C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H]1CCC[C@@H](O)[C@@H]2O 257276877 NVNCXOMZDBOSII-WKHGPKRUSA-N 433.470 4.573 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257286442 PLPKDINOYBXRAW-QHCPKHFHSA-N 443.591 4.552 0 40 IJAB CC(C)CC(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257338960 YZPYKJNNAKKJHS-XMMPIXPASA-N 435.008 4.776 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260832699 LKXXPSQJKZNFEG-DVECYGJZSA-N 442.625 4.604 0 40 IJAB CCOc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OC 408634091 OWAUBABKOHHGNW-BOPFTXTBSA-N 431.901 4.750 0 40 IJAB O=C(O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 408667546 BMMDSLCYFPJGGU-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)N2N=C(C3CCCCC3)C[C@@]2(O)C(F)(F)F)cc1 409098702 JJYAFMHWYTVUBB-OAQYLSRUSA-N 426.479 4.782 0 40 IJAB Cc1ccccc1C(=O)N1CCC2(CC1)C[C@@H](COCC1CC1)N(C(=O)c1ccccc1)C2 585103837 QSZSOBHDNXXXSN-DEOSSOPVSA-N 446.591 4.559 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@]3(C2)CN(C(C)C)Cc2c(-c4ccccc4)ncn23)cc1 585106738 HAHBWLFUWLUOTP-NDEPHWFRSA-N 442.607 4.643 0 40 IJAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)Cc1ccc(Cl)cc1)C2 643575383 DUEBIVVDQNJALZ-PKTZIBPZSA-N 426.004 4.968 0 40 IJAB C[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1F)c1cccc(NC(=O)c2ccccc2)c1 1676120840 NGKMONZTTYEVID-YTJPUZGESA-N 433.483 4.771 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3C)oc12 687529 UNSMGGVWKLBVPV-UHFFFAOYSA-N 428.901 4.621 0 40 IJAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(-c2ccccc2)cc1 712397 UMCMGPIBAHSHGL-HXUWFJFHSA-N 433.891 4.786 0 40 IJAB CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)cc1 1223763 SEJSWMQLSAVPIW-UHFFFAOYSA-N 444.560 4.992 0 40 IJAB COc1cccc(-c2nc(C(=O)NC[C@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)c1 2117184 GQBMNFMNFIEWBD-DEOSSOPVSA-N 437.499 4.855 0 40 IJAB biogenic CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2C)cc1 2215931 HJPPXSZNGIOJFQ-UHFFFAOYSA-N 429.977 4.713 0 40 IJAB Cn1nc(-c2ccc(OCC(=O)Nc3cccc4ccccc34)cc2)c2ccccc2c1=O 2410946 VKHNDKZPFRNAAQ-UHFFFAOYSA-N 435.483 4.771 0 40 IJAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccccc1 2659014 BZIAGSPQCQOGIH-UHFFFAOYSA-N 441.578 4.545 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(Cc3cccc(F)c3)c2cc1OC 2691237 RGJKKBZGHPDYBO-UHFFFAOYSA-N 435.426 4.576 0 40 IJAB O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)NC(=S)N1c1ccccc1 2860292 DHQSXGRERKFVLC-RGEXLXHISA-N 428.542 4.863 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1ccc(Cl)cn1 3331918 BUVPOYOQRKSRTI-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB O=C1CCC[C@@H]1Sc1nnc(-c2ccccc2Br)n1Cc1ccccc1 3562230 WDHYURHLYXECEF-SFHVURJKSA-N 428.355 4.970 0 40 IJAB CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4nc5cc(C)c(C)cc5n4c3=O)o2)cc1 4112709 UCAMKMLMBSKZLM-LPYMAVHISA-N 444.512 4.510 0 40 IJAB O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)c2ccccc2Br)cc1 4166130 RYGMCQSOLWPVAN-UHFFFAOYSA-N 439.265 4.652 0 40 IJAB CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 6906837 YMDBKDBABBPCKT-HSZRJFAPSA-N 425.554 4.523 0 40 IJAB CCCCc1nc2ccccc2n1CC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C 7989784 QURICDXJMGCECZ-UHFFFAOYSA-N 429.568 4.840 0 40 IJAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccccc1I 8790842 MQSPTMAPMSHDLN-UHFFFAOYSA-N 441.681 4.715 0 40 IJAB O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 8825099 LQGLWQGNRTULNZ-FQEVSTJZSA-N 429.501 4.615 0 40 IJAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1c(F)cccc1F)OCCO3 8988684 TVFYZWOMGYKGMP-HNNXBMFYSA-N 428.479 4.563 0 40 IJAB Cc1ccc2c(c1)C1=C([C@H](c3cccc(Cl)c3)O2)[C@@H](c2cccnc2)N2NC=NC2=N1 9291374 LFLPEGFPVWIPBS-PKTZIBPZSA-N 427.895 4.848 0 40 IJAB C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1 9514149 RMTVCAASRIHJQX-HNNXBMFYSA-N 429.501 4.688 0 40 IJAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2cccs2)cc1OC 9518451 BWGGEPVBXPGPJE-UHFFFAOYSA-N 436.489 4.945 0 40 IJAB COc1cc(OC)cc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccccc2)c1 9599266 OWZBALIJDZFCAU-UHFFFAOYSA-N 437.565 4.937 0 40 IJAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)cc12 9613797 FVRJFUPUXUSZFO-LBPRGKRZSA-N 436.468 4.506 0 40 IJAB O=C(CSc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccccc1)NC[C@@H]1CCCO1 9674084 WSCQNYXDSVDPJR-SFHVURJKSA-N 427.957 4.784 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(C2CCCCC2)cc1 9715711 BLBGSKKFTKZJSQ-UHFFFAOYSA-N 436.537 4.577 0 40 IJAB COCCn1c(Sc2ncnc3c2oc2ccccc23)nc2sc(C)c(C)c2c1=O 9959730 AMMHRQHYSJNWCR-UHFFFAOYSA-N 438.534 4.562 0 40 IJAB COc1ccc(CN(Cc2cccs2)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC 10220032 UCROAKCUFKKZFB-UHFFFAOYSA-N 426.538 4.755 0 40 IJAB O=C(Nc1ccc2nc(N3CCCC3)sc2c1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 10985912 QDWRMQVUCVSEST-QGZVFWFLSA-N 449.580 4.779 0 40 IJAB CCOc1cccc2c1O[C@H](c1cccc(OC)c1OC)N1N=C(c3cccnc3)C[C@@H]21 12196122 LQPPVHGLKZMDHE-NBGIEHNGSA-N 431.492 4.740 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCN3[C@H](C)CC(=O)Nc3ccccc3)cc2n1 12230698 DILBGUOOQLGLQX-CRAIPNDOSA-N 431.462 4.611 0 40 IJAB COc1ccc(-c2cc(=O)c3cc(NC(=O)c4c(OC)cccc4OC)ccc3o2)cc1 12296412 WIKYTCNYUKEIKX-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic Cc1ccc(C)c(-n2cnnc2SCC(=O)N(Cc2ccccc2)Cc2ccco2)c1 12515839 QRSYOKAFQSPEGW-UHFFFAOYSA-N 432.549 4.798 0 40 IJAB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)o2)c2ccccc2)c1 12566663 RTVXUHCKSYHPKY-SFHVURJKSA-N 430.254 4.588 0 40 IJAB CC(C)CCC[C@H](C)NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12609724 PHVGFHQSOKLTKU-HNNXBMFYSA-N 440.009 4.766 0 40 IJAB CCCCc1ccc(-n2nnnc2SCc2cn3cc(Br)ccc3n2)cc1 12624063 PSOCGLIGOFPAKK-UHFFFAOYSA-N 443.374 4.707 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2Cc2cc(=O)oc3cc(Br)ccc23)c1 12852967 YWWVPJYQPBJKOL-IBGZPJMESA-N 444.325 4.910 0 40 IJAB CS(=O)(=O)Cc1cc(Sc2ccc(Br)cc2)nc(-c2ccccc2)n1 12953014 DSUXECWRCITLSZ-UHFFFAOYSA-N 435.368 4.602 0 40 IJAB C[C@H]1c2cccc(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)c2O[C@@H]1C 13010692 SYWUQTHPHPWHKI-QZTJIDSGSA-N 439.515 4.650 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1Cc1ccco1 13512481 NMXWXHOXYFDVPX-UHFFFAOYSA-N 428.901 4.872 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 13513026 KMPUQJMYSACLNN-UHFFFAOYSA-N 445.548 4.518 0 40 IJAB CCc1ccccc1N(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1ccc(C)cc1 13676000 GZFKIDNXFCWWHO-HXUWFJFHSA-N 448.588 4.731 0 40 IJAB CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)ccc1OC(=O)c1ccccc1 13927554 KCWYYEBCHWQXQQ-QNGOZBTKSA-N 427.456 4.957 0 40 IJAB Cc1ccc(Cn2cc(C(c3c(O)n[nH]c3C)c3c(O)n[nH]c3C)c3ccccc32)cc1 14134641 FGSOVAPHUWCSIQ-UHFFFAOYSA-N 427.508 4.652 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)cc1C 15529140 IXFJEDMGNHAZHA-UHFFFAOYSA-N 426.563 4.835 0 40 IJAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 16491426 YQQRXHRGPIGTMJ-UHFFFAOYSA-N 434.492 4.813 0 40 IJAB O=c1/c(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3cccs3)nn12 16733919 WAXIESRATGXSOU-CXUHLZMHSA-N 446.340 4.994 0 40 IJAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)C(c1ccccc1)c1ccccc1 17096641 RENDLQHOVXCPJE-UHFFFAOYSA-N 429.589 4.928 0 40 IJAB COc1ccccc1C[C@@H](C)NC(=O)CCn1c(-c2cccnc2C)cc2cccnc21 19582997 KFSSODGMTATZMH-GOSISDBHSA-N 428.536 4.553 0 40 IJAB Cc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)cc1C 20196944 CSISJRQSJZGVPT-UHFFFAOYSA-N 439.537 4.573 0 40 IJAB Cc1ccc(C(=O)CCC(=O)OCc2cc(=O)oc3cc(Br)ccc23)s1 21423674 UETAEFTZMTYCJD-UHFFFAOYSA-N 435.295 4.632 0 40 IJAB CN(C(=O)c1ccccc1C(=O)OCc1cc(Cl)c2c(c1)OCO2)C1CCCCC1 21977502 AZQOIMIUDOKICB-UHFFFAOYSA-N 429.900 4.830 0 40 IJAB COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 22804312 AJQSMGQBBWLHPM-UHFFFAOYSA-N 448.563 4.823 0 40 IJAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1nc(C(C)(C)C)no1 24755877 QLFHIFWGSHIFHQ-JSGCOSHPSA-N 448.976 4.763 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Cl)c2)N2C(=O)[C@@H](C)SC2=N1 26842251 FKGVBQCYDBLWNN-AUUYWEPGSA-N 426.925 4.732 0 40 IJAB Cc1ccccc1-n1c(COc2ccccc2)nnc1SCC(=O)NC1CCCCC1 28047361 WUTNJOWEMROPIO-UHFFFAOYSA-N 436.581 4.696 0 40 IJAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nc5ccccc5o4)nnc23)cc1 32560868 WCCKDYNDBHQMEM-UHFFFAOYSA-N 439.500 4.775 0 40 IJAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1cccc2ccccc12 32581080 VTCGAQNQKZQAPE-UHFFFAOYSA-N 438.512 4.848 0 40 IJAB O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)Nc2nc(-c3ccco3)cs2)cs1 36657892 LNFYIBXMHKAGGH-CMDGGOBGSA-N 436.518 4.693 0 40 IJAB O=C(CSCCC(=O)Nc1ccccc1Cl)Nc1ccc(Br)cc1 40143002 IDNBFTSLGCPPLD-UHFFFAOYSA-N 427.751 4.803 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(-n4cncn4)c(F)c3)cccc2c1=O 40148993 SSEUSNDUFQJDMD-UHFFFAOYSA-N 440.434 4.741 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccccc2)nc2c(-c3ccccc3)c[nH]c2c1=O 57523098 YYBVXADWCPMFGI-UHFFFAOYSA-N 432.549 4.923 0 40 IJAB O=C(Nc1cccc(-c2ccsc2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 58231260 RLQLFMSCAYWXAE-QGZVFWFLSA-N 444.553 4.594 0 40 IJAB C[C@H]1CCCCN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21 59109429 LKQXSYKSNDBXJQ-NSHDSACASA-N 431.252 4.550 0 40 IJAB O=C(Nc1ccc(O)cc1)C1CCN(C(=O)[C@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)CC1 84405337 IUQSHRDIQKHRPX-ROUUACIJSA-N 433.335 4.680 0 40 IJAB CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)n2)cc1 85644395 OVCAIOYOPBGLIF-UHFFFAOYSA-N 436.899 4.841 0 40 IJAB Cc1ccc(-n2nc3c4cc(C(=O)NCc5ccc(Cl)cc5)ccc4[nH]cc-3c2=O)cc1 101281945 USZFQKXJXRKTFI-UHFFFAOYSA-N 442.906 4.710 0 40 IJAB COc1ccc(N2C(=O)/C(=C\NCCc3c[nH]c4ccccc34)c3ccccc3C2=O)cc1 102718293 OLCLXMZHKQZWER-ULJHMMPZSA-N 437.499 4.537 0 40 IJAB O=C1[C@@H]2[C@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 103023374 XJTZTFVJBLOQKJ-IEGVJNCJSA-N 442.902 4.668 0 40 IJAB CC(C)Oc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 113946137 XXBIJEZZLPEUSD-UHFFFAOYSA-N 430.551 4.613 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl 222949180 KPNSIRQMWIWEOD-GOSISDBHSA-N 433.017 4.907 0 40 IJAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 223689046 NLZACZDFMHKEMP-NRFANRHFSA-N 430.976 4.751 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1C 224039148 AHSMBEAFACMMBS-GOSISDBHSA-N 430.976 4.668 0 40 IJAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COc1ccccc1 224093582 DIDKDEPBYCVJNM-UHFFFAOYSA-N 430.548 4.853 0 40 IJAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1C 224897066 UVDBOADXPCKDGD-XZOQPEGZSA-N 438.572 4.771 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225155245 XFALOASKFWGAAD-JOCHJYFZSA-N 445.003 4.978 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 225348258 GAQXGBVGSKANLY-SJORKVTESA-N 449.016 4.773 0 40 IJAB COc1cc(Br)c2[nH]c(-c3cccc(I)c3)nc2c1 226343295 MXVYRRFMYKRAQJ-UHFFFAOYSA-N 429.055 4.606 0 40 IJAB Cc1ccc(Cc2cc(C)nc([C@H]3CN(C(=O)c4n[nH]c5ccc(C)cc45)CCO3)c2)cc1 257243371 IGQFECBKSGFEMK-RUZDIDTESA-N 440.547 4.688 0 40 IJAB O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 261828149 BDVFQIOWTQUFQE-INADMSBESA-N 426.491 4.734 0 40 IJAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)N(C)C1=S 409034175 MQYYGLXMMOMDSI-STZFKDTASA-N 432.545 4.847 0 40 IJAB CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2F)C1=O 409087058 IRMFGIMAUDDZOQ-YVLHZVERSA-N 434.876 4.553 0 40 IJAB CCCc1sc2nc(SCC(=O)N3CCCC3)n(-c3cccc(C)c3)c(=O)c2c1C 409118084 MYQCWTUJHJDYDT-UHFFFAOYSA-N 441.622 4.731 0 40 IJAB CCc1cccc2c(/C=C3\SC(=O)N(CC)C3=O)cn(CC(=O)N3CCC(C)CC3)c12 409133979 RGIRYASTPFRFBG-MOSHPQCFSA-N 439.581 4.518 0 40 IJAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 409168425 MITIQURMQWMMHJ-PDGQHHTCSA-N 430.913 4.804 0 40 IJAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@H](C)Oc1ccccc1Cl 409170257 UIHMQSJHGQMAOE-YQQAZPJKSA-N 437.009 4.878 0 40 IJAB CCOC(=O)c1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1cc(Br)ccc1OC)N2 409190753 VZOLTTURDJLXAG-JSNMRZPZSA-N 432.314 4.879 0 40 IJAB Cc1ccc(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)cc1C 585265376 KWPCCOTYHUSFSH-UHFFFAOYSA-N 431.536 4.830 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C(C)C)cc2)cc1 656600 QKTZNAZYTVBHCL-UHFFFAOYSA-N 428.598 4.716 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc12 878602 JGDIOJCZVAGIDX-DENIHFKCSA-N 449.620 4.762 0 40 IJAB Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2cc1C 927152 BLANDJUNACLURR-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB Cc1ccc(NC(=O)NC(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1C 1079839 WJBDPTAUXYNYIX-UHFFFAOYSA-N 447.379 4.605 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 1371334 IAKLAYBXYDRSIQ-UHFFFAOYSA-N 430.483 4.913 0 40 IJAB COc1cccc(N2C(=O)c3cc(C)nc(SCc4ccc(F)cc4F)c3C2=O)c1 1405810 CCWPLGXUUPRPTF-UHFFFAOYSA-N 426.444 4.770 0 40 IJAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCCC3 2301120 VFRSEZPDWBYGRX-UHFFFAOYSA-N 428.579 4.680 0 40 IJAB C[C@@H](NC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12)c1ccccc1 2311114 CRVWEXHSBABUMU-OAHLLOKOSA-N 425.467 4.786 0 40 IJAB CC[C@@H](C)COC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 2383490 RWWVNVYXZDYCGF-MRXNPFEDSA-N 432.524 4.621 0 40 IJAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)c1 2400753 LHWUGGUJDZYDAT-OAQYLSRUSA-N 441.911 4.815 0 40 IJAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2)N2C(=O)CCSC2=N1 2502032 GRBQACZSQJGKIQ-FQEVSTJZSA-N 426.925 4.734 0 40 IJAB CCN(CC)S(=O)(=O)c1cccc(C(=O)c2c(-c3ccccc3)cc3ccccn23)c1 3181529 NYAUFQNYTWURLH-UHFFFAOYSA-N 432.545 4.868 0 40 IJAB CCOc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1-n1cccc1 4518673 FPSLPBQQNUZXIM-UHFFFAOYSA-N 425.558 4.568 0 40 IJAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1 6973660 OLRHNLRTRYRGIE-UHFFFAOYSA-N 431.536 4.786 0 40 IJAB CCc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Br)c2)cc1 8443226 PEYJIFUNIMYWND-GOSISDBHSA-N 441.247 4.621 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@@H]1c1cccc(C)c1 8606292 DBPQWCNPYIWGOS-JOCHJYFZSA-N 441.491 4.783 0 40 IJAB O=C(COc1ccc(Br)cc1CO)Nc1ccc(OCc2ccccc2)cc1 8935959 AAPSMOIPGIJZQL-UHFFFAOYSA-N 442.309 4.538 0 40 IJAB CCCN(CCC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(C)cc1 9238681 JVFMSYAGELZABS-RTWAWAEBSA-N 435.597 4.661 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(Cl)cc1 9250394 ZLJFORNPODCABT-UHFFFAOYSA-N 426.925 4.717 0 40 IJAB CCOC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc2ccccc2c1 9404431 MKHPYJHNBNBTOS-UHFFFAOYSA-N 435.295 4.547 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 9501775 PLEFUGFEZDFOIS-UHFFFAOYSA-N 439.031 4.731 0 40 IJAB Cc1cc(SCC(=O)OCC(=O)Nc2c(C)cccc2C)c(C)cc1Br 9665729 FTGKXQAEVUJOEJ-UHFFFAOYSA-N 436.371 4.957 0 40 IJAB O=C(COc1ccc(-c2nnco2)cc1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9743424 YUNMOQVRZUGEHY-QGZVFWFLSA-N 436.518 4.616 0 40 IJAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1 10217565 MERQUBQQKJGIOP-KRWDZBQOSA-N 429.567 4.502 0 40 IJAB COc1ccc2oc(=O)c(-c3csc(-c4cc(OC)c(OC)c(OC)c4)n3)cc2c1 12390923 MAPNKUDSTPLQCJ-UHFFFAOYSA-N 425.462 4.618 0 40 IJAB C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)NCc1ccccc1 12402080 NKVOCSCXBJQULQ-MZBJOSPHSA-N 445.902 4.548 0 40 IJAB O=C(Nc1ccc(Br)cn1)c1ccn(COc2c(Cl)cccc2Cl)n1 12428415 KBJYFUICJFTEIP-UHFFFAOYSA-N 442.100 4.636 0 40 IJAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1cccs1 12645665 CRLAVFZUOBBLPP-UHFFFAOYSA-N 446.528 4.512 0 40 IJAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)cc12 12685254 LDRFKPFUBBNWMW-NRFANRHFSA-N 448.567 4.598 0 40 IJAB Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)oc2ccc(Br)cc12 12819302 OMNOTFKMUOBUHW-UHFFFAOYSA-N 427.342 4.898 0 40 IJAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CCCOc2ccc(Cl)cc2)C1=O 13005023 CUYIQPWBHQBIAG-IBGZPJMESA-N 427.715 4.883 0 40 IJAB NC(=O)N[C@H](CC(=O)N[C@@H]1CCCc2ccccc21)c1cccc(Oc2ccccc2)c1 13018136 SEHOVTTUQFZOLL-DNQXCXABSA-N 429.520 4.772 0 40 IJAB O=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3Cl)c12 13038662 NOHXIQDYNDIGEI-UHFFFAOYSA-N 436.968 4.627 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCn1c(=O)n(CC)c2ccccc21 14701992 HJUAPUUFTAXYNH-UHFFFAOYSA-N 435.446 4.659 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)Cn3c(=O)cnc4ccccc43)nc12 14711408 DBVGABPQCOVELB-UHFFFAOYSA-N 440.528 4.548 0 40 IJAB CCn1c(SCc2csc(COc3ccc(F)cc3)n2)nnc1-c1ccncc1 14901698 JQOYQHOKZDEIDW-UHFFFAOYSA-N 427.530 4.827 0 40 IJAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4F)ccc3C)ccc2o1 15543128 DVEHGOAFSPKLIX-UHFFFAOYSA-N 439.468 4.637 0 40 IJAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCCCC2)o1 15860437 YIZPSIAFIIQJCR-GOSISDBHSA-N 428.916 4.613 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)c1 17098682 KREXWEKBLXSVAA-UHFFFAOYSA-N 433.939 4.863 0 40 IJAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1 17098703 MMUVHAYJWGKURC-UHFFFAOYSA-N 433.961 4.850 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Cl)cc2Cl)cc1 18164211 OYSNSTSTZBQQKS-UHFFFAOYSA-N 446.425 4.511 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)C(C)C)[C@H]3CCN(Cc4cccc(Cl)c4)C[C@H]32)cc1 19086104 QGFRWBUMVJBKQJ-HJOGWXRNSA-N 426.988 4.821 0 40 IJAB Cc1cccc(-c2ccccc2C[C@]2(C(=O)NC(C)C)CCN(C(=O)c3ccncc3)C2)c1 19235515 YNYIJEPPNSLNFV-MUUNZHRXSA-N 441.575 4.657 0 40 IJAB O=C(NCCn1ncc(-c2ccncc2)c1-c1ccc(F)cc1)c1cccc2ncccc12 19293242 HNDDBXNQXWVENX-UHFFFAOYSA-N 437.478 4.729 0 40 IJAB CC(C)c1nc(N2CCC(NC(=O)CCc3ccccc3F)CC2)ncc1-c1ccncc1 19451619 YOXSYYLCOOVXDD-UHFFFAOYSA-N 447.558 4.519 0 40 IJAB CCOc1ccc(CN2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC 19533834 ZRDWSWQJNQHSDK-WIBUTAKZSA-N 438.494 4.935 0 40 IJAB O=C1CCC[C@@H]2[C@@H](CCN2C(=O)c2cc(C3CCCCC3)no2)N1Cc1ccc(F)cc1 19713101 BHRGUEQHNOEFMJ-FGZHOGPDSA-N 439.531 4.657 0 40 IJAB Cc1nc2sccn2c1CN1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1 19713400 BCRAOUINADTJDK-ZJSXRUAMSA-N 440.588 4.779 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCC2)nc2c1CCC(=O)N2Cc1ccccc1 19740944 VATZRXYRICQDIZ-QFIPXVFZSA-N 432.568 4.508 0 40 IJAB Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860436 VHZISQOFUMAJIH-IBGZPJMESA-N 449.016 4.952 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N1CCCC1 21674992 XHLQVITXKGYQRD-UHFFFAOYSA-N 433.364 4.956 0 40 IJAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N[C@H]1CCCc2ccccc21 22037581 RTEJZRDBGYZSGY-MHZLTWQESA-N 439.603 4.587 0 40 IJAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22182796 KGTSWXKGASKMMW-UHFFFAOYSA-N 431.483 4.787 0 40 IJAB CC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C 24834290 DXHIWVSTQZUEGZ-UHFFFAOYSA-N 430.961 4.902 0 40 IJAB Cc1c(C(=O)N(C)Cc2nc3ccccc3n2C(F)F)cnn1-c1cccc(Cl)c1 24873819 RWIFRMMVLBTLHM-UHFFFAOYSA-N 429.858 4.851 0 40 IJAB O=C(c1cc(-c2ccccc2Cl)[nH]n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 25042169 QKKRLTTYRVEZEK-UHFFFAOYSA-N 434.849 4.711 0 40 IJAB O=C(Nc1cccc(O)c1)c1nc(SCc2ccccc2F)ncc1Br 28580708 BEJZSAHVJYSSNC-UHFFFAOYSA-N 434.290 4.628 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 30955164 OOMPZUHYNKAQKK-UHFFFAOYSA-N 431.323 4.894 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C12CCCC2 32072209 MYPKJLDNZYPJHC-HXUWFJFHSA-N 430.907 4.616 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)OCc2ccc(OC)c(F)c2)[C@@H]1c1ccc(OC)cc1 32719122 ZPFVEQPVEBPTBC-RDPSFJRHSA-N 443.515 4.666 0 40 IJAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)NCc1cccs1 32741831 BPZUAXCZHDSWPS-UHFFFAOYSA-N 449.561 4.538 0 40 IJAB Cc1cccn2c(=O)cc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)nc12 32835732 YEDXUTUJGQRYBH-UHFFFAOYSA-N 445.573 4.664 0 40 IJAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(Cc2ccc(Cl)cc2)CC1 38831308 VKKZYLVQLMZCQV-UHFFFAOYSA-N 440.031 4.854 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 44855614 XJPNKAZWDHNSLG-XMSQKQJNSA-N 442.987 4.979 0 40 IJAB CC(C)c1noc(CCCNC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)n1 58307510 AQSZNGRYQOSETR-UHFFFAOYSA-N 425.455 4.566 0 40 IJAB CCN(CC)C1CCN(C(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)CC1 72273377 BZWLFXYYPOOYIW-UHFFFAOYSA-N 430.976 4.874 0 40 IJAB Cc1ccc(OCC(=O)N(C)c2ccccc2C(=O)N(C)CCc2ccccc2)cc1C 72275302 VFCZPFABKYMWLU-UHFFFAOYSA-N 430.548 4.660 0 40 IJAB COc1cccc(-c2ccc(CN3CCC[C@@H]([C@H](NC(C)=O)c4nccs4)C3)cc2)c1 72337762 NKZVWMQBXHPTBK-VWNXMTODSA-N 435.593 4.908 0 40 IJAB O=C(CN1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 89851309 DXOQCIJGMHCJGW-KRWDZBQOSA-N 449.864 4.920 0 40 IJAB COc1cc([C@@H]2C=C(c3ccc(Cl)cc3Cl)Nc3ncnn32)cc(OC)c1OC 101032313 HFLMTUAFIMJWFQ-INIZCTEOSA-N 433.295 4.667 0 40 IJAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1cc(C)c(Br)c(C)c1 218844244 ZPFQJXIKGDBVNF-SFHVURJKSA-N 448.357 4.872 0 40 IJAB COc1cccc(-c2noc(CN(C)C(=O)c3cccc(OCc4ccccc4)c3)n2)c1 218979898 CWCRGZBEGXVCGZ-UHFFFAOYSA-N 429.476 4.596 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccc(C)cc1 223169369 FBARVTSQPOLLOL-SANMLTNESA-N 428.576 4.622 0 40 IJAB Cc1ccc(C(=O)NCCSC2CCCC2)cc1S(=O)(=O)Nc1cccc(C)c1C 223261370 HFMJXKFJTRFSPH-UHFFFAOYSA-N 446.638 4.818 0 40 IJAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223489066 SVTDFAOZPWOZBZ-SANMLTNESA-N 432.539 4.911 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3F)c(Cl)c2)cc1 224249443 RHGBUYDVJVSAAZ-UHFFFAOYSA-N 448.903 4.565 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c(C)c1 224562221 JKJMRAGHHQVQFU-QGZVFWFLSA-N 442.512 4.649 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(C)cc1 224740492 KAGDZEQFRXUPPF-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)c(OC)c1 224802231 ZMTMFZNNFAZUGV-FGZHOGPDSA-N 436.581 4.832 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 225639645 QYNAMMURKGNPBC-JXFKEZNVSA-N 434.939 4.580 0 40 IJAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc[nH]1)Nc1cccc2ccccc12 225698752 PWZRPRZNFCRGRY-RPWUZVMVSA-N 441.560 4.564 0 40 IJAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCC2)n1 226008641 SFUSHCZHNOAQHA-GOSISDBHSA-N 430.666 4.855 0 40 IJAB OCCCn1cc(CN2CCO[C@@H](c3cccc(-c4cccc(F)c4)n3)C2)c2ccccc21 257205104 AXRMZYIUMLRAEM-HHHXNRCGSA-N 445.538 4.798 0 40 IJAB CC(=O)N1[C@@H]2CN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)[C@@H]3CCCC[C@H]1[C@]3(C)C2 257231959 GIVHVEAHHFYKSP-CMCWBKRRSA-N 441.572 4.652 0 40 IJAB CC1(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)CCN(Cc2ccccc2)CC1 257319114 VQVGQACDTORZON-XMMPIXPASA-N 446.591 4.753 0 40 IJAB Cc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)c2c(C)noc2n1 257322996 WIIOFBMJMMGFRE-HXUWFJFHSA-N 434.471 4.925 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccccc1C 408555718 FTCZVAOUUDDZPL-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1 408615844 SYSARRROPJQPEA-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCC3)c(C)c2)cc1C 408674780 HNLPVMOASNDIEV-UHFFFAOYSA-N 444.597 4.630 0 40 IJAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(OC)c(OC)cc3Br)S2)cc1 408773506 RCVBCLBCMYRUSG-JZVSFUAJSA-N 449.370 4.628 0 40 IJAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1 408998398 LRJQFIJKACYJJS-NTKDMRAZSA-N 436.577 4.994 0 40 IJAB Cc1cc(NC(=O)N2CC(Cc3ccccc3OC(F)(F)F)C2)ccc1C(=O)NC(C)C 1668461194 UWRSZFRCRXODIG-UHFFFAOYSA-N 449.473 4.738 0 40 IJAB O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 2037724441 RELHPLZAURCRIQ-GOSISDBHSA-N 448.473 4.954 0 40 IJAB COc1ccc(Cl)cc1NC(=O)COc1ccc(Br)cc1Br 646309 HLGPKNDGIFKBOT-UHFFFAOYSA-N 449.526 4.891 0 40 IJAB C[C@H](Oc1ccccc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 687563 ZMZPCDKUFVFWOC-ZDUSSCGKSA-N 432.343 4.693 0 40 IJAB COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(OC)c1 797676 HDMJDZLNRDSRRQ-VWLOTQADSA-N 448.544 4.730 0 40 IJAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(Cl)cc1 844093 LSIJAFXFPQNMNL-UHFFFAOYSA-N 449.912 4.703 0 40 IJAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 1020001 SIBUUSLNMNBGSH-HXUWFJFHSA-N 448.500 4.633 0 40 IJAB O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)N1Cc1ccc(Cl)cc1 1786203 WXHHZJRIPHUBPB-UHFFFAOYSA-N 426.097 4.534 0 40 IJAB CCCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 1903594 TVNOMWYRRPCUMB-UHFFFAOYSA-N 428.510 4.877 0 40 IJAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1C(F)(F)F 3319888 MILALQRUWRFEHK-UHFFFAOYSA-N 431.769 4.643 0 40 IJAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1c2c(nc3ccccc13)CCCC2 3349604 GAOZDSVBXCEZRQ-UHFFFAOYSA-N 442.559 4.752 0 40 IJAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)c2cc(C)n(C)c2C)cc1 8706450 SNXMRWRLIDYZFT-SFHVURJKSA-N 428.536 4.674 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccc(Cl)cc3)cs2)cc1 8852815 ISGACLJKESNQME-UHFFFAOYSA-N 445.997 4.695 0 40 IJAB CCCCOc1cccc(-n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)c1 8871088 IITWKLPIJZBBTQ-UHFFFAOYSA-N 431.540 4.721 0 40 IJAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1C)c1ccc(-c2ccccc2)cc1 8924506 VPECAMSSUAZDFT-KRWDZBQOSA-N 429.549 4.514 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@@H](Nc1ccc(N2CCCC2=O)cc1)c1ccccc1 9217788 HJEWFBNUJNRTCV-VWLOTQADSA-N 429.520 4.922 0 40 IJAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(F)cc2)cc1 9243695 KHEFPWFHLNTGCL-VWLOTQADSA-N 443.478 4.718 0 40 IJAB CC(=O)Nc1ccc(NC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)cc1 9420041 HCMHVAWWWXWIFA-UHFFFAOYSA-N 432.476 4.912 0 40 IJAB O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC(=O)N1CCCC[C@H]1c1cccnc1 9433862 RSCSPOSEVWCMBR-IZILLXMLSA-N 441.940 4.525 0 40 IJAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 9440154 QJTMTALQZPDZJB-LJQANCHMSA-N 444.531 4.779 0 40 IJAB C[C@@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)Nc1ccc(Cl)cn1 9506959 LSZDAEPFEOJZBN-LLVKDONJSA-N 442.953 4.819 0 40 IJAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cccc2cccnc12 9672356 RGAZGJGBMLTGLW-UHFFFAOYSA-N 439.443 4.566 0 40 IJAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc2c(c1)CCCC2 9779530 RXKSTWBEQSRUBA-QGZVFWFLSA-N 432.593 4.993 0 40 IJAB CCOc1ccc(-n2c(SCC(=O)NCC(C)C)nnc2-c2ccc(Cl)cc2)cc1 10263669 YHJWTFONSVAIJN-UHFFFAOYSA-N 444.988 4.851 0 40 IJAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 10328065 WGRKRBOOINZMPO-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2-c2ccc(CNC(=O)[C@@H](C)c3ccccc3)cc2)on1 12159245 BVDIJUACYVIAHO-SFHVURJKSA-N 441.535 4.593 0 40 IJAB CC(=O)Nc1cccc(NC(=O)Cc2cnc(-c3ccc(OC(F)(F)F)cc3)s2)c1 12410038 KSSPSMQLQYOSSX-UHFFFAOYSA-N 435.427 4.848 0 40 IJAB COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc4nccnc4c3)C2)cc1OC 12420918 JABOKOWXLGMSRA-HXUWFJFHSA-N 444.516 4.700 0 40 IJAB CCN1CCN(c2ccc(N[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)cc2C)CC1 12544425 LWWFPSWIWLNCPJ-KRWDZBQOSA-N 434.506 4.595 0 40 IJAB Cc1cc(=O)oc2cc(OCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)ccc12 12755104 BJYQQSGLQVAHKS-GOSISDBHSA-N 434.473 4.513 0 40 IJAB COCCn1c(S[C@H](C)C(=O)c2ccc(C)c(C)c2)nc2sc(C)c(C)c2c1=O 12792381 BUZJGAICEQSEHX-MRXNPFEDSA-N 430.595 4.702 0 40 IJAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1=S 13073155 KGEKQFRVVRYTQC-SFHVURJKSA-N 442.972 4.837 0 40 IJAB COc1ccc2nc(-c3ccc(Cl)c(NC(=O)[C@@H](C)Oc4cccc(F)c4)c3)cn2n1 13711463 CJPSFUUCVSDZMC-CYBMUJFWSA-N 440.862 4.603 0 40 IJAB COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c1OC 13811567 JSWPRIAHPPABAV-UKILVPOCSA-N 438.487 4.508 0 40 IJAB COc1ccc(NC(=O)[C@H](C)N2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1 13844433 IIGNUEFKRVNXGI-UPCLLVRISA-N 425.488 4.749 0 40 IJAB COc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 14273375 OBTWTRSLAFATQL-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB COc1ccc(C(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1Br 17095713 UQYNEXALRIKOGR-UHFFFAOYSA-N 428.330 4.651 0 40 IJAB Cc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)nc12 17135825 VCGVIXANMATSLQ-GASCZTMLSA-N 443.594 4.524 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)n[nH]3)cc2N1 19520617 XFHGGRLDMZGFBN-JEBQAFNWSA-N 438.498 4.795 0 40 IJAB Cc1ccc(F)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 20023123 QMAHXOWIASKTGP-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1 20062784 ACGFECAZBJJTHC-UHFFFAOYSA-N 426.563 4.794 0 40 IJAB CC(C)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1cccs1 22391223 WOPBYCXCZOGKRK-UHFFFAOYSA-N 432.542 4.845 0 40 IJAB CCc1ccc([C@@H](CNC(=O)CCc2ncc(-c3ccccc3Cl)o2)N(C)C)cc1 22684680 WPXOQOHOCNMOJF-OAQYLSRUSA-N 425.960 4.909 0 40 IJAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)c(Cl)c1 23382454 APFOGGIDZQTSTG-NRFANRHFSA-N 445.910 4.510 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1 23793231 HVHATCMGZKXVPV-UHFFFAOYSA-N 438.959 4.936 0 40 IJAB CCOc1ccc2nc(NC(=O)c3nc(SCC)ncc3Br)sc2c1 27742633 WSJWLASAQAMTRC-UHFFFAOYSA-N 439.360 4.612 0 40 IJAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)Cc1csc(-c2cccs2)n1 32740804 JHFBYVJOSWZBIS-UHFFFAOYSA-N 447.998 4.986 0 40 IJAB O=C(CSc1nnc(Cc2ccc(Cl)cc2)o1)Nc1ccc(Br)cc1 33474276 ADVCNUFTTDBCTN-UHFFFAOYSA-N 438.734 4.807 0 40 IJAB COc1c2c(cc3c1[C@H]([C@H]1c4ccccc4-c4ccc(C(C)=O)cc41)N(C)CC3)OCO2 33697575 LQTAEKCRFQHJPA-LOSJGSFVSA-N 427.500 4.968 0 40 IJAB biogenic CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc2cc(Cl)ccc2o1 35239871 VGODIQZPULRDPH-UHFFFAOYSA-N 426.929 4.773 0 40 IJAB COc1ccc(-n2cc(-c3nc(-c4ccccc4)no3)c3ccccc3c2=O)cc1OC 38655157 DACRYQDWDLOWJA-UHFFFAOYSA-N 425.444 4.725 0 40 IJAB CCOc1ccc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1OCC 39761393 UHGWJEOHTYCPMR-UHFFFAOYSA-N 430.976 4.666 0 40 IJAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 44883538 BDNSHVCTXPUJOS-HSZRJFAPSA-N 442.625 4.642 0 40 IJAB Cc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1 57486274 YEFOJCVXUHEMFG-UHFFFAOYSA-N 431.517 4.679 0 40 IJAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)NC1CCN(c2ccccn2)CC1 61353209 ZMXJJDFTHYZDIB-ZKOIANSBSA-N 438.575 4.647 0 40 IJAB Cc1cc(Nc2c(C(=O)N3CCOCC3)cnc3ccc(F)cc23)ccc1Br 64471896 NRXYMSGUDUFVLX-UHFFFAOYSA-N 444.304 4.661 0 40 IJAB COc1ccc(CC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 72377032 MXFVLBRXWIZKBS-NRFANRHFSA-N 436.943 4.684 0 40 IJAB Cc1nnc(SCc2c(C(=O)Nc3ccccc3[S@@](C)=O)oc3ccccc23)s1 78899493 ZYVFVLOMPXDGQY-LJAQVGFWSA-N 443.575 4.875 0 40 IJAB CC1(C)CC(=O)C(C(c2ccc(C(F)(F)F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 100950262 UYMNLYHWCJGYEP-UHFFFAOYSA-N 436.470 4.938 0 40 IJAB C[C@@H](NC(=O)c1ccc2[nH]cc3c(=O)n(-c4ccc(Cl)cc4)nc-3c2c1)c1ccccc1 101282166 HBULTBMPNWNHTN-OAHLLOKOSA-N 442.906 4.963 0 40 IJAB CC(C)Sc1ccccc1C(=O)NCc1nc(-c2cccc(Br)c2)no1 219659216 XEDIEDKAPKIRCB-UHFFFAOYSA-N 432.343 4.930 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 222541670 YQARSGAMGBQKRT-NRFANRHFSA-N 430.976 4.668 0 40 IJAB Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCCCC1 222774749 FWSXBJZMXWLQOU-UHFFFAOYSA-N 436.577 4.643 0 40 IJAB CC[C@H](NC(=O)CN(c1c(C)cc(C)cc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223089028 PCYOEBMWFQQPPL-QHCPKHFHSA-N 442.625 4.524 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cccc(Cl)c1 223919660 VYHCVZWXDDHQQQ-CYBMUJFWSA-N 427.759 4.743 0 40 IJAB CC[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1ccccc1 224110424 AJAPBQWZWABWDZ-HXUWFJFHSA-N 436.577 4.510 0 40 IJAB Cc1ccccc1CN(C(=O)COc1ccccc1C(C)(C)C)[C@@H](C)C(=O)NCC(C)C 224141019 OSDJWQNFWYEXMV-NRFANRHFSA-N 438.612 4.861 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3C)c(Cl)c2)cc1 224240037 WNXYMKIAYMYRTE-UHFFFAOYSA-N 442.968 4.712 0 40 IJAB Cc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 224267939 DKJZNOVEPSHQHJ-MIDMBNTASA-N 434.561 4.720 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1Cc1ccncc1 225007897 DNARVAKPHNIGSP-DNQXCXABSA-N 431.609 4.858 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C 225246466 SSVYVQGVALEHDW-OAQYLSRUSA-N 430.976 4.669 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1 225383327 PFXHMRWTMHCNDF-OALUTQOASA-N 428.598 4.509 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C(C)C 225502362 OYINVOZGWKYFHR-DNQXCXABSA-N 447.608 4.692 0 40 IJAB CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 225586355 XJOXHNCSLMKLKG-UHFFFAOYSA-N 432.967 4.839 0 40 IJAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 225936799 KBBGCZVIUCHJTD-UHFFFAOYSA-N 445.036 4.597 0 40 IJAB CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1sc(-c2ccccc2F)nc1C 257244844 INAYENCIMQKJQK-MDTICMOCSA-N 441.572 4.652 0 40 IJAB Cc1csc(Nc2cccc([C@H]3CCCN3C(=O)c3n[nH]c4c3CCCCCC4)n2)n1 257282809 OVJVRLITCSWORT-LJQANCHMSA-N 436.585 4.950 0 40 IJAB CCC(CC)C(=O)NC[C@H]1CC[C@H](c2nc(N3CCCC3)ncc2-c2ccncc2)CC1 257312586 UOQRCAKJAMXRDD-XYWHTSSQSA-N 435.616 4.965 0 40 IJAB Cc1cc(C)c(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)c(C)c1 408593275 PWMNJKYKRQHRCF-LJQANCHMSA-N 444.597 4.629 0 40 IJAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OCC)c2)C1=O 409050666 YIJKIAVNSIEMIP-SEJMYLSOSA-N 441.933 4.515 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2c(C)cccc2C)o1 409163645 VLQIBQQEYYWNSP-UHFFFAOYSA-N 433.917 4.658 0 40 IJAB Cc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409380942 KFNFSANKHRLARZ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)cc1 409410771 POVWOQWXYNXFKU-SFHVURJKSA-N 440.590 4.939 0 40 IJAB C[C@@H]1CN(C(=O)Cc2ccc3c(c2)OC(F)(F)O3)C[C@H](c2cccc(C(F)(F)F)c2)O1 1628327048 RVXYYNBEQKGFPD-KZULUSFZSA-N 443.368 4.558 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)sc2c1CC[C@H](C)C2 827144 FAMYATHVJGZCCP-HJTPGIPUSA-N 446.569 4.715 0 40 IJAB COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2)c1C 838440 WUXPVYPBEWONPN-UHFFFAOYSA-N 442.924 4.930 0 40 IJAB Cc1cccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c12 926323 LCMAXVSNTMLMTB-UHFFFAOYSA-N 434.588 4.663 0 40 IJAB COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)cc1Br 1012736 QVIBAXHPRJYCJU-UHFFFAOYSA-N 445.269 4.564 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c1C 1372253 PUTCEUAKLNZFQT-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB CCc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)c1 2377824 IZBQNNBPANSMFE-UHFFFAOYSA-N 434.521 4.745 0 40 IJAB Nc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3229748 MMBBUAGYHANIOP-UHFFFAOYSA-N 443.286 4.602 0 40 IJAB O=C(COC(=O)/C=C/c1cccs1)Nc1nc(-c2cccc(Br)c2)cs1 3274465 APYVCRHKBYDYGZ-VOTSOKGWSA-N 449.351 4.829 0 40 IJAB CCCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)c1 8845292 MVMJFKAAGRVKPT-XMMPIXPASA-N 435.524 4.543 0 40 IJAB Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)C[C@H]3CCCO3)cc(=O)c2cc1C 8915844 RIFNJLVWMHHHIE-LJQANCHMSA-N 425.912 4.885 0 40 IJAB C[C@H]1CSC(N(C(=O)CCCn2c(=O)oc3ccccc32)c2ccc(Cl)cc2)=N1 9126522 YIWDUSJQARBANT-AWEZNQCLSA-N 429.929 4.553 0 40 IJAB COc1ccc2c(C)cc3nnc(S[C@H](C)C(=O)N4CCCc5ccccc54)n3c2c1 9221256 ACSJIZFPSLICEZ-MRXNPFEDSA-N 432.549 4.660 0 40 IJAB CCc1nnc2n1N[C@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239299 FURFTSOHTLCKDX-MSOLQXFVSA-N 447.486 4.566 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2 9239621 KZXHVGWJMLBBRF-YADHBBJMSA-N 435.597 4.808 0 40 IJAB Cc1cc(-n2c(C)cc(/C=C3\C(=O)N(Cc4ccccn4)C(=O)c4ccccc43)c2C)no1 9469715 DFSPQCMQSDLVBV-UCQKPKSFSA-N 438.487 4.509 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)c(C)c1 9599869 OWNIEYDFMDAROR-UHFFFAOYSA-N 426.567 4.755 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(F)cc1Cl 9664291 FIEPCIVNHXBDSA-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)c2Cl)cc1 9836521 KRYLFWDNMKMXPN-BQFCYCMXSA-N 431.964 4.536 0 40 IJAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1cccc(Cl)c1 10365287 UMBRGUCIKZGREF-UHFFFAOYSA-N 432.904 4.698 0 40 IJAB CCOc1cc(C(=O)N2CCN=C2SCc2ccc(F)cc2)cc(OCC)c1OCC 11757668 IALWVPGENYJVGX-UHFFFAOYSA-N 446.544 4.767 0 40 IJAB COc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(C)c4)c3C)c(C)o2)cc1 12415840 OIJOHNBNDCUBQD-UHFFFAOYSA-N 432.480 4.522 0 40 IJAB CC(=O)c1ccc(OC[C@@H](O)Cn2c([C@@H](C)Oc3ccccc3)nc3ccccc32)cc1 12551523 CRNPRMDZKNVWFO-CTNGQTDRSA-N 430.504 4.819 0 40 IJAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc3ncccc23)c1 12599481 INUZYVJMXWTFKV-QGZVFWFLSA-N 443.528 4.627 0 40 IJAB CCCOc1ccc(NC(=O)NCC(=O)Nc2ccc(C)c(Cl)c2)cc1OCCC 12854408 PULJXAVUPCCCCP-UHFFFAOYSA-N 433.936 4.986 0 40 IJAB Cc1ccc(-c2csc3ncn(CCC(=O)N[C@@H](C)c4ccc(F)cc4)c(=O)c23)cc1 12911199 VGTXGXRUSBQSGU-INIZCTEOSA-N 435.524 4.840 0 40 IJAB CC(=O)Nc1ccc(N/C=C2\C(=O)N(c3ccc(C)cc3C)C(=O)c3ccccc32)cc1 13162048 FGFLHERIAOSJPJ-HAHDFKILSA-N 425.488 4.902 0 40 IJAB CCc1cc(C(=O)c2ccccc2OC)c(NC(=O)CN2CCc3ccccc3C2)s1 13511868 CTLVPHPRNWRQHP-UHFFFAOYSA-N 434.561 4.547 0 40 IJAB O=C(CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1 13579740 ZHDUHVZCJGBPEI-RTBURBONSA-N 426.925 4.526 0 40 IJAB O=C(Nc1ccc(Br)cc1)/C(=C\c1cccs1)NC(=O)c1ccccc1 13615778 GNCGDOFCGHGZHW-QGOAFFKASA-N 427.323 4.920 0 40 IJAB CN(C)C(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 16102274 XEVKJANRIFRUJP-XMHGGMMESA-N 439.309 4.568 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccccc1 19820152 YCHCUTBWSPKGAD-BJKOFHAPSA-N 439.515 4.660 0 40 IJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20486785 SUJBOHNEIFFGGO-QFIPXVFZSA-N 438.549 4.900 0 40 IJAB CSc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[nH]3)n2)cc1 21657904 QRSXEEYFOAXTFK-UHFFFAOYSA-N 447.545 4.982 0 40 IJAB CC(C)c1ccccc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21763157 DRXPJHWZLCRLBM-UHFFFAOYSA-N 449.473 4.622 0 40 IJAB O=C(CSc1nccc(C(F)(F)F)n1)N1N=C(c2ccco2)C[C@H]1c1cccs1 26480716 WUFGHQPXGFPSNO-LBPRGKRZSA-N 438.456 4.620 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)sc2c1CCC2 27792893 JVDBONVIJXGUPD-GFCCVEGCSA-N 438.505 4.644 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1 27970641 KYSDTPYEKMRYNA-UHFFFAOYSA-N 428.330 4.880 0 40 IJAB O=C(Nc1c(Br)cc(F)cc1Br)c1ccc(CN2CCCC2)o1 27984245 JUSKUIBSCWUNPH-UHFFFAOYSA-N 446.114 4.792 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 30757038 YWTXJPXEBXIMHF-UHFFFAOYSA-N 427.353 4.561 0 40 IJAB COc1ccc(-c2nn(CN3CCCSCC3)c(=S)n2C2CCCCC2)cc1OC 32935458 RJRJHJIFZZERKS-UHFFFAOYSA-N 448.658 5.000 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccccc23)cc1 33249265 IUTZPGYQTUJTRM-UHFFFAOYSA-N 436.577 4.991 0 40 IJAB O=C(NCc1cccnc1)[C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2 36353098 NYCIPZKQXIZZOU-XMMPIXPASA-N 443.522 4.984 0 40 IJAB COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 38469458 RJYASJYIIVRJNV-OKLSWEBGSA-N 435.495 4.607 0 40 IJAB in-vitro Cc1nccn1Cc1ccc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 44905450 CFGRPNRIIHYCNP-UHFFFAOYSA-N 429.495 4.888 0 40 IJAB Cc1ccc(O)c(C(=O)N2CCC(C(=O)Nc3ccc(Nc4ccccc4)cc3)CC2)c1 48275424 VSRTWDKBBXWPMF-UHFFFAOYSA-N 429.520 4.935 0 40 IJAB CC(C)C(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccc(F)cc1Cl 49007794 PWNWVAUZACMBET-UHFFFAOYSA-N 432.908 4.522 0 40 IJAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc2ccccc2c1 57383312 NHMWHITVIHIEAT-GOSISDBHSA-N 427.504 4.652 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1 57488102 WAJJMEFCCOOBQU-UHFFFAOYSA-N 427.938 4.831 0 40 IJAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)NCCc3ccccc3)o2)c1 59179730 YJNUALZDUMEEBD-UHFFFAOYSA-N 425.554 4.531 0 40 IJAB O=C(NCCc1nc2cc(Cl)ccc2s1)c1cccc(NC(=O)c2ccco2)c1 78624030 IULKFXDDNJVFMT-UHFFFAOYSA-N 425.897 4.768 0 40 IJAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Oc1ccc2c(c1)CCC(=O)N2 84028843 CPCVOHXXXSOWOZ-UHFFFAOYSA-N 437.293 4.923 0 40 IJAB CC(=O)OC[C@]1(C)[C@H]2C[C@H](OC(C)=O)[C@]34C=C(C)[C@H](CC[C@H]3[C@]2(C)CC[C@H]1OC(C)=O)C4 85341139 ZBKKRIKPUBNSTL-BWDXDLCNSA-N 446.584 4.602 0 40 IJAB biogenic,in-vitro O=C(Nc1cc(NC(=O)[C@@H]2CCCN(CC(F)(F)F)C2)ccc1F)C1CCCCC1 95369427 IIWLLAIASFMDON-OAHLLOKOSA-N 429.458 4.557 0 40 IJAB O=C(c1cc2cc(F)ccc2s1)N1[C@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 96104151 YHPZZICBCMFQHY-JJTKIYQPSA-N 429.538 4.650 0 40 IJAB Cc1ncsc1-c1nnc([C@H]2CC[C@H](CNC(=O)c3cc4c(F)cccc4[nH]3)CC2)o1 100156473 LOOOLWSUEIGMKQ-OKILXGFUSA-N 439.516 4.826 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 222552395 XZHYZEQVWBXERX-OAQYLSRUSA-N 430.976 4.668 0 40 IJAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)cc(OC)c3OC)N21 222660013 UOYDCFULGWUGNR-FSPWUOQZSA-N 448.386 4.841 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1 222719276 NXSYEPSLVSKTAA-OAHLLOKOSA-N 439.408 4.780 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1 222984788 KMIONHVIYRSOCZ-HNNXBMFYSA-N 437.367 4.704 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1 223243733 RFFWLTVETZYZFV-GYZZIOIESA-N 430.504 4.778 0 40 IJAB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 223314887 DSNHFWCSMVTXGC-LVXARBLLSA-N 446.566 4.923 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1C 223854176 RLHFXMLYRVQXDR-LJQANCHMSA-N 426.988 4.975 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2C)c1 223952564 XWIGAYNPGAAGNX-HXUWFJFHSA-N 436.577 4.946 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)ccc1F 224889726 UMOKZRWHNFINLF-DHIUTWEWSA-N 429.524 4.892 0 40 IJAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCc1ccc(Cl)cc1 225312380 NDUJHRUZRRIXDZ-UHFFFAOYSA-N 434.721 4.744 0 40 IJAB COc1ccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c(OC)c1OC 225526011 ZUABOZQICIJCGD-UHFFFAOYSA-N 434.867 4.871 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 225542696 NCPORAXHZQNUQP-UHFFFAOYSA-N 442.625 4.615 0 40 IJAB Cc1ccc(CC(=O)N2CCC(Cc3cccc(-c4ccccc4C)c3)(C(N)=O)CC2)cc1 257211264 BYEVDBHQQYTMTI-UHFFFAOYSA-N 440.587 4.850 0 40 IJAB O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1cc(F)ccc1Oc1ccccc1 257241322 HXQKDYQBDBSPCX-UHFFFAOYSA-N 439.386 4.756 0 40 IJAB CCc1c(CN2CCO[C@@H](c3c(C(N)=O)sc4ccccc34)C2)c2ccccc2n1C 257252057 JTJLRARUQRWCEQ-OAQYLSRUSA-N 433.577 4.628 0 40 IJAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 408576316 XFULCGYVIJXQID-FYWRMAATSA-N 443.547 4.903 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1ccc(F)cc1)c1ccc(Br)cc1 408616364 YAHVBSYCLQVVNB-UHFFFAOYSA-N 427.273 4.771 0 40 IJAB COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3I)nc1-2 409053156 LOTYKHGOQXNATJ-UHFFFAOYSA-N 448.285 4.580 0 40 IJAB CC[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O 409389531 BWOHYUNMZRYGHZ-HXJASHHUSA-N 438.505 4.904 0 40 IJAB O=C(Cc1ccc(Cl)cc1)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573663 HGEAEHRWBRVNHD-UHFFFAOYSA-N 438.911 4.508 0 40 IJAB O=C(CSc1ccc2c3c(cccc13)CC2)Nc1ccc(Cc2nnc3n2CCC3)cc1 683055744 WIMXHALPJSKQCG-UHFFFAOYSA-N 440.572 4.798 0 40 IJAB CC(C)C[C@H](NC(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 1857794500 PIOFPEWAMGQXNE-DEOSSOPVSA-N 431.532 4.611 0 40 IJAB COc1ccc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc1Br 822532 JEVCBZYMKARGES-INIZCTEOSA-N 431.315 4.535 0 40 IJAB O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)c1ccc2c(c1)OCCO2 1342677 JAOGFJKZKNUZCY-UHFFFAOYSA-N 428.513 4.967 0 40 IJAB aggregator CCCCCSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(F)cc21 2095992 LHEAAMCDLYNVAY-JOCHJYFZSA-N 437.500 4.569 0 40 IJAB COc1ccccc1OCCNC(=S)SCC(=O)Nc1ccc(Cl)c(Cl)c1 2372211 MAUPXWYQGGZTEV-UHFFFAOYSA-N 445.393 4.627 0 40 IJAB COc1cc(OC)c(NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1Cl 2650815 PLYBSYIFOYVYQW-UHFFFAOYSA-N 427.884 4.954 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(=O)c4ccccc4o3)ccc21 3215085 JNCLVLDSLKOLQE-UHFFFAOYSA-N 440.455 4.716 0 40 IJAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CCOc3ccc(Br)cc3)C2=O)cc1 3320168 AQLCUIBCZGWWJC-JOCHJYFZSA-N 445.357 4.593 0 40 IJAB COc1ccc(-c2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2C)cc1 3352443 FMEXSCBBGNJKBC-UHFFFAOYSA-N 429.929 4.539 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccc(OC)cc1 3851331 IVRBFCXEUNEDRA-UHFFFAOYSA-N 435.520 4.973 0 40 IJAB biogenic Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccco2)c(C)c1 6195518 BBLWIWJABLDVCW-UHFFFAOYSA-N 447.564 4.879 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cccc(Cl)c1Cl 8640533 BXPAYSWDMDXVJQ-UHFFFAOYSA-N 440.377 4.901 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1F)c1ccc(F)cc1 8810852 WBJCXZGYQSFNLZ-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1cccc(Br)c1 8894257 FGWIKJNDIKXCLW-UHFFFAOYSA-N 435.372 4.835 0 40 IJAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2ccccc2c1O 9223497 DIEPOHSPEVXVKZ-UHFFFAOYSA-N 436.817 4.928 0 40 IJAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3nc(C)cs3)n2C(C)C)c(C)c1 9289854 QMOGUJWALQWWLG-MRXNPFEDSA-N 445.614 4.939 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N[C@H]1CCOc2ccccc21 9642976 HDJJTWGYWKTPIX-NRFANRHFSA-N 442.544 4.666 0 40 IJAB O=C(CSc1nccn1-c1cccc(F)c1)N1CCC(c2nc3ccccc3o2)CC1 9670721 HOHZCOJARJWSMD-UHFFFAOYSA-N 436.512 4.651 0 40 IJAB COc1ccc(OCc2nnc(SC[C@H]3CCCCO3)n2-c2ccccc2F)cc1 9670885 SRYLYPABGHPXFO-GOSISDBHSA-N 429.517 4.655 0 40 IJAB C[C@@H](Oc1ccccc1)c1nc2c(Br)cc(Br)cc2c(=O)o1 9720846 OJNYYJYXVSXRRW-SECBINFHSA-N 425.076 4.853 0 40 IJAB O=C(Nc1cc2c(cc1[C@@H](O)c1ccccc1)OCCO2)c1cccc(Br)c1 9846180 MZWPSSSMGVIILG-NRFANRHFSA-N 440.293 4.554 0 40 IJAB O=C(Cc1csc(-c2ccccc2)n1)Nc1cccc(-c2nnc3n2CCCCC3)c1 10421100 UKIBKPANSPTGRS-UHFFFAOYSA-N 429.549 4.976 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cc2ccccc2o1 10681698 IACRIBAPDDSEMI-UHFFFAOYSA-N 448.426 4.858 0 40 IJAB COc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1ccc(Cl)cc1)=N2 12497788 ZBZZZMDBTIBHHR-UHFFFAOYSA-N 446.938 4.619 0 40 IJAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2cc(Cl)cc(Cl)c2[nH]1 12577737 OSLAREFRAHOGTR-JTQLQIEISA-N 435.336 4.726 0 40 IJAB CC(=O)Nc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1 12589521 RCPXVMPYKPHXMU-GOSISDBHSA-N 425.535 4.770 0 40 IJAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 12802553 IRTOCSBJMUOGCI-SFHVURJKSA-N 429.564 4.900 0 40 IJAB CC1CCC(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)CC1 12873927 VIEAKCPZOCVOKU-QVHXHXEWSA-N 440.613 4.749 0 40 IJAB O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN1C(=O)CCCSc1ccccc1 12934326 CXBWLSZLQCMBMC-SFHVURJKSA-N 425.579 4.798 0 40 IJAB Cc1noc(C)c1COc1cccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)c1 13121111 UHDQAHGVDDKTKQ-UHFFFAOYSA-N 433.552 4.786 0 40 IJAB O=C(CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1)c1ccccc1 13582437 BGGIOBLLFSBXEB-UHFFFAOYSA-N 428.513 4.631 0 40 IJAB COc1ccc(CCc2nnc3sc(Cc4cccc5ccccc45)nn23)cc1OC 13692747 DGYIRRCPUDGURS-UHFFFAOYSA-N 430.533 4.732 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1C 14405615 ZYQOBEBQGUCATB-UHFFFAOYSA-N 440.569 4.662 0 40 IJAB Cc1nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1I 17098295 RJTLVQHJBCIXOW-XVNBXDOJSA-N 433.076 4.953 0 40 IJAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c1 17100662 WPLGLTCVZKKRNI-UHFFFAOYSA-N 436.581 4.543 0 40 IJAB COc1c(C)cccc1CN1CCC([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1 19235932 BITJWJQKBCWMBB-RUZDIDTESA-N 447.554 4.921 0 40 IJAB O=C(c1cc[nH]n1)N1CCCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 19344162 OBQJITWSULUATM-OAHLLOKOSA-N 446.458 4.567 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@H]2c2ccc(-c3cccc(C(N)=O)c3)cn2)ccc1F 19688914 PXEQGBMXAPYVAB-VWLOTQADSA-N 445.538 4.981 0 40 IJAB Cc1ccn2cc(C(=O)N3CCC[C@H](c4ccc(Cc5c(F)cccc5F)cn4)C3)nc2c1 19690346 WKMGSALIDPJSIV-IBGZPJMESA-N 446.501 4.927 0 40 IJAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC[C@@H](C)C3)c2c1 20381740 DIWNAXYYNVVJGI-QGZVFWFLSA-N 440.565 4.711 0 40 IJAB CN(Cc1ccc(F)cc1F)C(=O)c1cc(Br)c(Br)s1 22895419 DMDHRLHOGPEECU-UHFFFAOYSA-N 425.092 4.824 0 40 IJAB O=C(c1cccc(OCc2ccccc2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 23967956 KHXUYXUKTFRHDN-UHFFFAOYSA-N 443.572 4.833 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1 24501243 UPQAUNYIGJGJJH-DEOSSOPVSA-N 427.548 4.764 0 40 IJAB Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccnn1Cc1ccc(Br)cc1 26790311 KCVBQDBUJGVOEI-UHFFFAOYSA-N 437.297 4.910 0 40 IJAB O=C(Nc1ccccc1OC(F)(F)F)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 27822780 CPSDLNCOGDWLOT-UHFFFAOYSA-N 436.411 4.638 0 40 IJAB CCCOc1ccc(-c2nsc(NC(=O)COc3ccccc3Cl)n2)cc1OC 28294397 SFYBEFJOJYPRHF-UHFFFAOYSA-N 433.917 4.673 0 40 IJAB COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(Cl)cc2)cc1 28527165 WWNHOFTUZYNIOK-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB COc1cccc([C@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@@H]2c2ccccc2)OCO4)c1O 31860894 SXAHPUYYJNJKLC-OBDYRVMHSA-N 445.515 4.860 0 40 IJAB C[C@H]1CCc2cc(F)cc3c(=O)c(-c4nnc(S)n4-c4ccc(F)c(Cl)c4)cn1c23 32578933 ORBJHLQPIZOADT-JTQLQIEISA-N 444.894 4.977 0 40 IJAB O=C(Nc1ccc(F)cc1F)Nc1nn(Cc2ccccc2F)cc1Br 32609982 NMUVUNOKTSHTOM-UHFFFAOYSA-N 425.208 4.755 0 40 IJAB COc1ccc(OC)c2c1CN(c1nc(C)nc3scc(-c4cccs4)c13)C[C@@H]2O 32808476 KZLHVAHBUOYWSE-HNNXBMFYSA-N 439.562 4.799 0 40 IJAB Cc1nc(-c2ccc(CCNC(=O)c3sc(NC(=O)C4CC4)cc3C)s2)cs1 32879846 BKWLOMHAECWIBK-UHFFFAOYSA-N 431.608 4.871 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccco3)c2)cc1Cl 35224281 TVGAPKCIPDFHIA-UHFFFAOYSA-N 425.293 4.948 0 40 IJAB Cc1ccc(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 38756318 KBRKNRLOZMBOSE-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB O=C(NCCc1cccc2cccnc12)c1cc(-c2ccccc2)c(N2CCOCC2)s1 39548094 ORJAQYPBQYUFGU-UHFFFAOYSA-N 443.572 4.772 0 40 IJAB O=C1N[C@@H](CCc2ccccc2)C(=O)N1Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 48341851 ZGUWGZTZLUOMNB-SFHVURJKSA-N 445.466 4.882 0 40 IJAB Cc1cc(F)ccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487572 JIPACIRKIVQSAO-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB Cc1c(NC(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)cccc1C(=O)N1CCCC1 60303537 LAFSIJCHNNHAJO-UHFFFAOYSA-N 442.441 4.688 0 40 IJAB Cc1c(C(=O)N(C[C@H]2CCCO2)[C@H]2CCSC2)sc2nc(C(F)(F)F)ccc12 84068072 UKAIWPDLNYMJGV-QWHCGFSZSA-N 430.517 4.750 0 40 IJAB COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OC 96116128 AUJSPHVWNGIRFQ-INIZCTEOSA-N 444.439 4.624 0 40 IJAB biogenic Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1 113964356 IDNIYNDTIXFSPN-GOSISDBHSA-N 440.540 4.591 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 222602778 HULABXVVCQBNEX-OAQYLSRUSA-N 430.976 4.668 0 40 IJAB CSc1ccccc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@H]2C 223107965 IEJREAHYVNMIBG-LLVKDONJSA-N 429.339 4.855 0 40 IJAB COc1ccccc1[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 223339604 CCTVKLZIKFKOFC-SFHVURJKSA-N 438.549 4.604 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 223434267 IWJQWJSIAUCLPW-JOCHJYFZSA-N 428.548 4.707 0 40 IJAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1 224110631 GFFCBLAZRZAJHJ-AREMUKBSSA-N 444.575 4.540 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cc(C)cc(C)c1 224354095 PCTOSCWXALUDBN-QFIPXVFZSA-N 430.589 4.619 0 40 IJAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCN(S(=O)(=O)c2cccs2)CC1 224372474 OXBOYTGGLAXWBO-UHFFFAOYSA-N 440.546 4.687 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1C 224707908 ADHWCBFUXMQOTA-UHFFFAOYSA-N 434.410 4.831 0 40 IJAB Cc1c(Cl)cccc1N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O 224776891 UYGJXAHQNHNRLL-UHFFFAOYSA-N 449.016 4.925 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1Cl 224955348 NDBLSWCLSZJCGL-RTWAWAEBSA-N 426.973 4.876 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224993593 YJMMARMZBQGRFW-LJQANCHMSA-N 426.988 4.791 0 40 IJAB CCOc1ccc([C@@H](C)NC(=S)Nc2cccc(N3CCCC3=O)c2)cc1OCC 225752031 VBWZZFRFILXGAN-MRXNPFEDSA-N 427.570 4.658 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CCC2)CC1 257284321 PCFLNLYBFBTSDA-UHFFFAOYSA-N 436.571 4.970 0 40 IJAB COc1ccc(C(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3-c3cc(C)no3)CC2)s1 257286033 PJXUZCVYENSQSN-WKILWMFISA-N 426.542 4.522 0 40 IJAB COc1ccc(N(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1 408628268 VSLLOFDHPFXBEM-UHFFFAOYSA-N 435.904 4.892 0 40 IJAB COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)NCc1ccccc1 408677806 RRDUBYIJJZJIQE-UHFFFAOYSA-N 438.549 4.549 0 40 IJAB CC[C@H](Oc1ccccc1F)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 408694405 FVHLXRLVYKKEAV-DEOSSOPVSA-N 432.539 4.917 0 40 IJAB Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc21 409162973 KEFOBDBNZNPXNG-VCHYOVAHSA-N 425.897 4.507 0 40 IJAB CCOC(=O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(C)c4ccccc4)[C@H]3C2=O)ccc1Cl 409369818 ZEFNUKJZOIJQGA-HTUUBCJYSA-N 447.918 4.912 0 40 IJAB Fc1ccc(O[C@H]2COC3(CCN(Cc4cccc(Oc5ncccn5)c4)CC3)C2)cc1 618016779 AQSHGANOCHBWLU-HSZRJFAPSA-N 435.499 4.611 0 40 IJAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 797556 UMSCKMTUMXLZKD-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)cc1OC 843535 QPORURBHTOPERQ-DQEYMECFSA-N 438.487 4.508 0 40 IJAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccccc1Cl 904236 BADRNKSNKSJVAH-UHFFFAOYSA-N 439.903 4.853 0 40 IJAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCCc2ccccc21 909033 JOSDLROURXFMGD-QHCPKHFHSA-N 442.567 4.510 0 40 IJAB CCc1cccc(CC)c1NC(=O)CSc1nnc(CNc2ccc(OC)cc2)o1 925135 HIDCJTIOBKYFPF-UHFFFAOYSA-N 426.542 4.546 0 40 IJAB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1c(C)cccc1C 976927 NTFLOJLWROCARQ-UHFFFAOYSA-N 429.977 4.911 0 40 IJAB O=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)N1 981379 WIBNSMMLXVEZJH-MKMNVTDBSA-N 442.096 4.515 0 40 IJAB CCc1ccc(-n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1 2406580 ZFLMBDIBDXZZSP-UHFFFAOYSA-N 442.544 4.860 0 40 IJAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2704279 IOFIUMTZWYNTOY-JOCHJYFZSA-N 447.874 4.906 0 40 IJAB Clc1ccccc1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)o1 2796761 YNACATADOZRLSA-UHFFFAOYSA-N 442.866 4.956 0 40 IJAB CCOc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1ccc(C)cc1 2955334 APPVYQJVVSPCEH-SGEDCAFJSA-N 443.503 4.820 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)/C=C/c3ccc(O)c(OC)c3)ccc21 3316462 UWRMVIMWEPUURQ-UKTHLTGXSA-N 444.487 4.724 0 40 IJAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)C1 3358796 FKQHUXWFKBKYLT-HUUCEWRRSA-N 440.487 4.624 0 40 IJAB Cc1ccccc1OCCn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 4903506 ANWBBFYQFQXKPO-QFIPXVFZSA-N 425.532 4.940 0 40 IJAB Cc1ccc(C)c(Cn2c(CCCNC(=O)COc3ccccc3)nc3ccccc32)c1 5545929 DWQBBHZMOKGXTD-UHFFFAOYSA-N 427.548 4.829 0 40 IJAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(C(C)C)cc2)c1 6386497 IKDDAHMAOVRPBA-UHFFFAOYSA-N 427.570 4.831 0 40 IJAB Cc1cc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(C)c1 8333313 SFYLZOJBVPHVMP-UHFFFAOYSA-N 428.598 4.794 0 40 IJAB c1cc2c(cc1-c1nnc(SCc3nnc(-c4cc5c(s4)CCCC5)o3)o1)OCO2 8825805 NDTPGIMCEJUUBS-UHFFFAOYSA-N 440.506 4.748 0 40 IJAB CCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 8845831 PDRBRGBAESJUMV-XMMPIXPASA-N 435.524 4.781 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)n2C(C)C)cc1 8989696 CNPUEBSEZWFXHH-DLBZAZTESA-N 436.581 4.993 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c(C)c1 9174155 YTRVSSOXOVNJSV-UHFFFAOYSA-N 444.597 4.902 0 40 IJAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc21 9282594 CTGGIQYCHKSUKU-UHFFFAOYSA-N 434.540 4.805 0 40 IJAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2F)n1C(C)C 9303887 ZJVPSYUWXDNHCW-UHFFFAOYSA-N 428.533 4.925 0 40 IJAB COc1ccc2c(c1)CCc1c(C(=O)Nc3c(F)cc(F)cc3Br)noc1-2 9597955 XEQOQZNEICXYLX-UHFFFAOYSA-N 435.224 4.742 0 40 IJAB CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc(CC)cc1 10059681 BIHCYPVNEKHLTF-OAQYLSRUSA-N 434.565 4.985 0 40 IJAB Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1C 10119417 LKDPQCZUSFZVHU-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB COc1cc([C@H]2CC(=O)c3c(C)nc(Nc4ccc(C)cc4)nc3C2)cc(OC)c1OC 10156586 IGMLWBCRLQNKNW-MRXNPFEDSA-N 433.508 4.776 0 40 IJAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1=O 10461922 DGFDOBSHGIKQDF-HNNXBMFYSA-N 448.350 4.833 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc(Br)s3)cs2)c1 10573037 GXBDOKIQDRQUER-UHFFFAOYSA-N 425.329 4.904 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NC[C@@H](c4ccco4)N4CCCC4)sc32)cc1 12693336 BSACUGQQMDLXFG-NRFANRHFSA-N 448.592 4.923 0 40 IJAB CSc1ccccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1 12812511 JMBOOYMGDWUCBN-SFHVURJKSA-N 433.577 4.973 0 40 IJAB COc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 12911703 SHYFWBQTZADAED-KRWDZBQOSA-N 445.548 4.516 0 40 IJAB O=C1c2ccccc2C(=O)N1c1ccc(-n2nncc2-c2cccc(C(F)(F)F)c2)cc1 12998157 AGLCRDLFTKQHNO-UHFFFAOYSA-N 434.377 4.754 0 40 IJAB CCOC(=O)c1oc2ccccc2c1CN(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 13062234 ZKCFLQQLQIIIKC-UHFFFAOYSA-N 435.307 4.987 0 40 IJAB Cc1cccc(N2CCN(C(=O)C3C[C@@H]4CCC[C@H](C3)C43SCCS3)CC2)c1C 13112454 MQESBFQTTLZCJL-SEJPIABJSA-N 430.683 4.955 0 40 IJAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(-c2ccco2)n1C)c1ccccc1 13163857 JNQMSSZGSWNFRA-HXUWFJFHSA-N 434.521 4.864 0 40 IJAB O=S(=O)(c1cccc(Cl)c1)N(Cc1ccccc1)Cc1cc(-c2ccco2)on1 15553112 DXIOTCHBHPSNAR-UHFFFAOYSA-N 428.897 4.979 0 40 IJAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4cccc(F)c4)c(Cl)c1=O)(C3)C2 16399175 JQYFDEZMHUXAIX-NAZSJPOASA-N 431.895 4.550 0 40 IJAB CCCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 16752117 RRGAXFPQEFESSW-XMMPIXPASA-N 448.563 4.777 0 40 IJAB Cc1cccc2c(-c3ccncc3)c([C@H]3CCCN(C(=O)CCCN4CCCC4=O)C3)[nH]c12 19236520 FMWIHRNSGHEXEB-NRFANRHFSA-N 444.579 4.647 0 40 IJAB Cc1nc2c(c(N(Cc3ccccc3)C[C@@H]3CCCO3)n1)CCN(Cc1ccccc1)C2 19286160 OBYPABUZMDDDKM-DEOSSOPVSA-N 428.580 4.529 0 40 IJAB COC[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc(-c2ccncc2)c2cnccc2n1 19456544 LUUXWBZEXNWOAX-QGZVFWFLSA-N 430.483 4.508 0 40 IJAB COc1ccc(-c2[nH]c3ncccc3c2CN2CCC(O)(c3ccc(F)cc3)CC2)cc1 19557814 VPJZQUZDQGROPD-UHFFFAOYSA-N 431.511 4.861 0 40 IJAB O=C(CCc1ccc(F)cc1)N1CCC([C@@H]2CC=CCN(Cc3ccccc3)C2=O)CC1 19696300 RZVVVNQWGMJIHP-VWLOTQADSA-N 434.555 4.602 0 40 IJAB COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3C(=O)c2ccc3c(c2)CCCC3)cc1 19713785 CNWGBSMNXXEJDM-FTJBHMTQSA-N 446.591 4.760 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1)c1ccccc1 20023905 NWGUYDPGCJZBRI-MRXNPFEDSA-N 444.503 4.576 0 40 IJAB CCc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)cc1 20197179 RJLXXYZINWSXFN-UHFFFAOYSA-N 439.537 4.519 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cccc(Cl)c2C)cc1 20236399 JSZZELWQOSJPKM-UHFFFAOYSA-N 434.989 4.555 0 40 IJAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1occc1CS(=O)(=O)c1ccccc1 22020591 HSCGRKLEMFYLMC-GOSISDBHSA-N 447.965 4.874 0 40 IJAB O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 25028750 NNYTVVSYGYQXSU-UHFFFAOYSA-N 448.862 4.554 0 40 IJAB C[C@@H]1CN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C[C@@H](C)O1 25778195 PIZLIVGAKPADGT-HZPDHXFCSA-N 433.537 4.549 0 40 IJAB Cc1ccc(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32640824 MVMNTRZADMINAH-MSOLQXFVSA-N 441.405 4.577 0 40 IJAB CC(C)c1cc(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)c2cnn(C(C)C)c2n1 32898931 AEDYQFROXIEUPL-UHFFFAOYSA-N 434.540 4.576 0 40 IJAB O=C(NCc1ccccc1)[C@@H](c1cccs1)N(C(=O)c1ccccn1)c1ccccc1F 35291385 LGFDGYRECMVSIQ-HSZRJFAPSA-N 445.519 4.987 0 40 IJAB O=C(NCCSCc1ccco1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 44786533 CAPYSIOISGIYNI-UHFFFAOYSA-N 427.397 4.848 0 40 IJAB COc1ccc(C(=O)Oc2ccc3ccncc3c2)cc1S(=O)(=O)Nc1ccc(C)cc1 48286335 CSQUHGIDCKEAPL-UHFFFAOYSA-N 448.500 4.572 0 40 IJAB Cc1noc(Cl)c1CCC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 48303138 YWZHQFLKDRERCJ-UHFFFAOYSA-N 434.927 4.797 0 40 IJAB Cn1cc(C(=O)Oc2ccc(-c3nccs3)cc2)c(-c2ccc3c(c2)OCCCO3)n1 48326260 IBSAHPZAEKEYNX-UHFFFAOYSA-N 433.489 4.591 0 40 IJAB CCOc1ccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 48986894 NYVMEAJORZRFOX-UHFFFAOYSA-N 430.551 4.533 0 40 IJAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C)cc2Cl)C12CCCC2 49551058 CZXXWYKOOVUADL-NRFANRHFSA-N 426.944 4.786 0 40 IJAB O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OCc1cccc(C(F)(F)F)c1 56949974 ZIMBZCURPIASGH-UHFFFAOYSA-N 444.453 4.560 0 40 IJAB CCCCc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(C)cc4)no3)c2=O)cc1 57511246 WEBJEJOYIXAGAG-UHFFFAOYSA-N 442.519 4.855 0 40 IJAB Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN2S(=O)(=O)Cc2ccccc2F)n1 72372685 ZLDMHFWUZSGQAX-JOCHJYFZSA-N 440.544 4.643 0 40 IJAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)Cc3cc(F)ccc3F)CC2)on1 100743714 WOLGWXSGJPSZIM-CALCHBBNSA-N 440.494 4.659 0 40 IJAB O=C(C1[C@H]2CCCC[C@H]12)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1 100744772 FBZQONYDJDDHPN-ROUUACIJSA-N 443.526 4.742 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 113940236 KMOUEERCDHOKFE-CABCVRRESA-N 443.396 4.642 0 40 IJAB Cc1cc(C)cc(O[C@@H](C)C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 219554601 DDCDXCMZWXDUTL-HNNXBMFYSA-N 444.329 4.542 0 40 IJAB Cc1cccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccccc2)c1 222830501 RRKGMPUXGHQXAH-UHFFFAOYSA-N 444.556 4.660 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C 222901575 UADJSWBPAKOOFL-SFHVURJKSA-N 442.575 4.834 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C)c1 223936455 GTVZMOHKATYWHC-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)c1 224300470 AMDJQAALHOBNRY-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1C 224462401 ZENOXBBGXHCOPB-FCHUYYIVSA-N 441.000 4.977 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1C 224574813 NPALIADKDMXFBB-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1C 224575004 XQAMSESYXJZHNP-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSCc2ccccc2)cc1 225629814 DUHWAOIBMQFICB-JWGURIENSA-N 436.602 4.877 0 40 IJAB Cc1cc(CN2CCC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@@H]32)cc(C(=O)O)c1O 257246310 ITOGNSYMTURJET-CGCKEFBRSA-N 437.536 4.681 0 40 IJAB Cc1ccc(C2(C(=O)N3CCC[C@@H](Cc4cccn5ccnc45)CC3)CCOCC2)cc1 257267553 MHUDKTXMFMNNQO-JOCHJYFZSA-N 431.580 4.562 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1 408542976 BPSUWLKVFJVKIK-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1C(=O)N1CCCCC1 408617833 DKFHTPDVZALIEP-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB CCCc1nc(S/C(=C/c2cc(Br)ccc2OC(C)C)C(=O)O)n[nH]1 408632160 OEIJMKOTEAXBQT-NTEUORMPSA-N 426.336 4.525 0 40 IJAB CCOc1ccc(NC(=O)c2nc(-c3cccc(C)c3)n(-c3ccc(OC)cc3)n2)cc1 408696178 XHNLAPOSINFYKK-UHFFFAOYSA-N 428.492 4.902 0 40 IJAB CCOc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2ccc(F)cc2)cc1 408699390 WPSBJMHICHXPIF-UHFFFAOYSA-N 445.450 4.512 0 40 IJAB CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 409084691 MRNXWYKHUWCEIQ-UHFFFAOYSA-N 436.577 4.695 0 40 IJAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21 409137152 UEYWRKZEJQOBJX-JAIQZWGSSA-N 438.480 4.580 0 40 IJAB CCN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C)c(C)c1 409212589 RDQWAGDGWOAZLR-UHFFFAOYSA-N 429.611 4.641 0 40 IJAB CCc1ccccc1N(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccc(C)cc1 409270855 IHMMEJDYLAHZPM-UHFFFAOYSA-N 444.503 4.670 0 40 IJAB Cc1ccc(COc2ccc(C[C@H](C)NC(=O)c3cccc4ncnc(O)c34)cc2)cc1 1143591357 HOZBERKYIFOQCC-SFHVURJKSA-N 427.504 4.584 0 40 IJAB Cc1ccc(-n2cc(NC(=O)N(Cc3cccc(O)c3)[C@H]3CC[C@H](O)CC3)cn2)c(C)c1 1649405651 WHUYBPUMESPNKU-HZCBDIJESA-N 434.540 4.532 0 40 IJAB COc1ccc(-c2noc(COc3ccc(Br)cc3Br)n2)cc1 627889 ALEOIKRZJXWNJP-UHFFFAOYSA-N 440.091 4.849 0 40 IJAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3ccccc3)n2)cc1 890627 HXZKIRYBNVKJOP-UHFFFAOYSA-N 447.482 4.922 0 40 IJAB COc1cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc(Br)c1OC 995956 PEJBZYSBFPLSAH-WOJGMQOQSA-N 438.277 4.964 0 40 IJAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1c2ccccc2Oc2ccccc21 1069416 KLLFGQNNXCMLMS-UHFFFAOYSA-N 433.460 4.757 0 40 IJAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3F)c(=O)[nH]c12 1346783 DIFKDDNBVXNRBF-UHFFFAOYSA-N 444.462 4.547 0 40 IJAB O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1cccc2ccccc12 2228973 APGNQBHGPKJCJT-UHFFFAOYSA-N 438.516 4.608 0 40 IJAB COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccs2)cc1OC 2238498 DGQAUSHMFUXZGF-XZOQPEGZSA-N 444.516 4.570 0 40 IJAB Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 2418366 SZCNQTPQGRNGNB-UHFFFAOYSA-N 432.549 4.968 0 40 IJAB CCOC(=O)[C@H](C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1 2720943 WCPOBVBFCQPZKH-LBPRGKRZSA-N 427.913 4.564 0 40 IJAB O=C(NCc1ccco1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2808878 RYXUCWHTASZSEU-UHFFFAOYSA-N 426.807 4.653 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCCC1=CCCCC1 3059265 RJEQVTUWMPGGJM-UHFFFAOYSA-N 439.606 4.605 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)cc1 3205329 RZLQFFYBVWJVIP-UHFFFAOYSA-N 429.567 4.518 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1 3358853 MVFOCZPXEIMPRN-UHFFFAOYSA-N 443.499 4.662 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1 4063112 HDWMZLOXEHLERX-AAVWJAMMSA-N 430.633 4.696 0 40 IJAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 8450009 WKKUFXUKJXXSAZ-KHGIDLIESA-N 430.287 4.748 0 40 IJAB O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)NCc1ccc(Cl)cc1 8592606 BPAGTJSBYVQURR-UHFFFAOYSA-N 438.314 4.687 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 8763735 DGYIORVYEFFGSJ-NJYVYQBISA-N 438.405 4.757 0 40 IJAB CCn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1 8882366 HLXZQANXUFBVFT-UHFFFAOYSA-N 442.544 4.927 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c(C)c1 9168180 WXBNYUUQPAJFAH-UHFFFAOYSA-N 430.570 4.512 0 40 IJAB COc1cccc(-n2c(SCc3cn4cccc(C)c4n3)nc3ccccc3c2=O)c1 9403785 YTAQNPDYRPULIQ-UHFFFAOYSA-N 428.517 4.643 0 40 IJAB CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 9531047 PLIVCIDOKMQMMQ-UHFFFAOYSA-N 426.520 4.867 0 40 IJAB C[C@@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 9616471 OEMBYSLIQQHRFU-LJQANCHMSA-N 429.520 4.832 0 40 IJAB CCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccc(OC)cc1 9684885 NRSOCAUDILKYGM-UHFFFAOYSA-N 438.372 4.773 0 40 IJAB C[C@@H]1Oc2c(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cccc2[C@@H]1C 9744534 PFSHLICEUJLCDA-CABCVRRESA-N 440.496 4.763 0 40 IJAB Cc1ccc(C2=NN(C(=O)CSc3nc(-c4ccccc4)n[nH]3)[C@@H](c3ccco3)C2)cc1 9789017 MAQCVWRKWAXBOE-HXUWFJFHSA-N 443.532 4.843 0 40 IJAB CCSc1nnc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)s1 9913108 BGJSTARSUHYPCE-UHFFFAOYSA-N 427.580 4.876 0 40 IJAB COc1ccc2nc(SCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)[nH]c2c1 9951725 UDRJRMCEIHKEDT-HXUWFJFHSA-N 427.526 4.770 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)c1 10112428 QFCPPFBKXRAZTM-UHFFFAOYSA-N 440.952 4.961 0 40 IJAB Cc1cc(Cl)ccc1OCc1nnc(S[C@@H](C)C(=O)N(C)C)n1C1CCCCC1 11512108 RFDQKQGHAUQGQE-HNNXBMFYSA-N 437.009 4.893 0 40 IJAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2cccs2)NC(=S)N1c1ccc(C)c(F)c1 11560002 VLEVTWLULOKVPA-IBGZPJMESA-N 442.541 4.841 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)Nc1nc2c(s1)CCCC2 11986292 LOSVUQIPFSPYNX-UHFFFAOYSA-N 445.541 4.523 0 40 IJAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 12739110 SMIQCXYKJPZTIA-AVRDEDQJSA-N 436.515 4.547 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 12799129 SHKOKIJFIKOFLY-QFIPXVFZSA-N 443.576 4.563 0 40 IJAB CCN(CC)C(=O)c1cccc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1 12805211 ROQCZVPBLSZNHW-VWLOTQADSA-N 447.604 4.816 0 40 IJAB COc1ccc(Cn2c(S[C@@H](C)c3nc(C(C)C)no3)nc3ccccc3c2=O)cc1 12912094 DSZSQQWWENBWFD-HNNXBMFYSA-N 436.537 4.813 0 40 IJAB CCn1c(-c2ccccc2)nn(CN2CCC(C(=O)c3ccc(OC)cc3)CC2)c1=S 12931699 DJPUYBZYNAFZBS-UHFFFAOYSA-N 436.581 4.662 0 40 IJAB CC(C)n1ncc2c(C(=O)N(C)C3CCCCC3)cc(-c3ccc4c(c3)OCCO4)nc21 13010376 LMRBHVKCGQYBEY-UHFFFAOYSA-N 434.540 4.855 0 40 IJAB Cc1ccc(-c2cc(NC(=O)COC(=O)Cc3ccccc3F)n(-c3ccccc3)n2)cc1 13063080 MTKUXUSREFFDPR-UHFFFAOYSA-N 443.478 4.711 0 40 IJAB Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4cccc(F)c4)nnc3c2c1C 13500007 WCVVWQQPPMRWGG-UHFFFAOYSA-N 429.546 4.949 0 40 IJAB CN(c1ccc(C(=O)N2CCCc3ccccc32)cc1)S(=O)(=O)c1ccc(Cl)cc1 13632829 JABOECSNXPRPHG-UHFFFAOYSA-N 440.952 4.758 0 40 IJAB COc1cc(-c2nc(CC(=O)Nc3nc4ccccc4s3)cs2)cc(OC)c1OC 13735395 MBADAEYHQHKOQL-UHFFFAOYSA-N 441.534 4.627 0 40 IJAB FC(F)Oc1ccc(-c2nnc(C34C[C@@H]5C[C@H](C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1 13960056 KYPJAGKFLNZFSU-GWEVUABKSA-N 447.873 4.830 0 40 IJAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 14152611 JAVNDZWXAWUTLH-UHFFFAOYSA-N 436.459 4.627 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2C)c(C)c1 14154415 BPJNVOACJVBEQM-UHFFFAOYSA-N 430.476 4.943 0 40 IJAB Cc1ccc(-c2csc(NC(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)n2)o1 14914043 JZUSUMWKHTZZTA-UHFFFAOYSA-N 428.491 4.531 0 40 IJAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1F 15437834 URYBMQJTZIRGEN-UHFFFAOYSA-N 438.402 4.898 0 40 IJAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 15935878 KWOCACAXLLUMIX-LJQANCHMSA-N 444.944 4.622 0 40 IJAB COc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2C[C@@H](C)C[C@@H](C)C2)c1 16689801 XWRVZWIVFZCVJE-KHYOSLBOSA-N 438.553 4.832 0 40 IJAB O=c1/c(=C/c2c(Cl)cccc2Cl)sc2nc(/C=C/c3ccc(Cl)cc3)nn12 16735265 JQDODZGMWNYNCE-RKQKHZQPSA-N 434.735 4.829 0 40 IJAB CCCn1nc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)c2ccccc2c1=O 16963740 WMGXKNKSOAMNHV-QHCPKHFHSA-N 429.545 4.656 0 40 IJAB COCc1ccc(C(=O)N2CCC[C@](Cc3ccccc3-c3cccs3)(C(N)=O)C2)cc1 19594402 YGQFCHUTFVUMON-AREMUKBSSA-N 448.588 4.512 0 40 IJAB CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O 19634416 DFRXIRKILPCCHZ-MOPGFXCFSA-N 441.549 4.901 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccccc1Cl 19818187 LFOLIAKJIGFKHU-SFTDATJTSA-N 439.943 4.851 0 40 IJAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(Cl)c3)c3nc(C)ccc3c2=O)cc1 20579588 XBDXAVSVSGGRDG-UHFFFAOYSA-N 445.906 4.536 0 40 IJAB O=C(NC(c1ccccc1)c1ccccc1)c1cnc2scc(-c3ccccc3)n2c1=O 20767871 MOUBRCICIFZRNY-UHFFFAOYSA-N 437.524 4.942 0 40 IJAB Cc1nc2sc([C@H](c3cccc(F)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1 23157364 CQUGXLRUFZDQCO-NRFANRHFSA-N 436.556 4.988 0 40 IJAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 24366616 WDWNNUCZJVJSFX-UHFFFAOYSA-N 427.313 4.785 0 40 IJAB COc1ccc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1OCc1ccccn1 24750009 PFDJYLJFJYXIHT-VWLOTQADSA-N 448.519 4.568 0 40 IJAB O=C(CN1CCCC1=O)NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 32727285 DJVOGJWAJVHKER-HSZRJFAPSA-N 437.543 4.705 0 40 IJAB Cn1ccnc1[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccccc1F 32842316 VXFJHLSSEDZSJL-JOCHJYFZSA-N 449.507 4.578 0 40 IJAB COc1ccc(NC(=O)COc2ccccc2-c2noc(COc3cccc(C)c3)n2)cc1 33325061 RFOUVDHCJRAYOI-UHFFFAOYSA-N 445.475 4.650 0 40 IJAB COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccno4)cc3)c3c(C)nn(C)c3n2)c1 36616076 LVBPHXLCCAKIFC-UHFFFAOYSA-N 439.475 4.860 0 40 IJAB COc1cc(/C=C/C(=O)Nc2ccccc2NC(=O)c2ccccc2C)cc(OC)c1OC 36709586 SYVADPZTWZRLDQ-BUHFOSPRSA-N 446.503 4.925 0 40 IJAB CCN(c1ccc2sc(C(=O)N3CCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 46073490 SHHNMCYSZBCHPT-UHFFFAOYSA-N 428.579 4.661 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1 56945233 QRMVIYOEBMRMHD-NRFANRHFSA-N 443.469 4.592 0 40 IJAB COc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2OC)c1 67258893 ZHYRSUQRGRYCSO-UHFFFAOYSA-N 434.517 4.704 0 40 IJAB COc1ccc(OCCc2cc([C@@H]3CCN(C(=O)C(C)(C)c4ccc(C)cc4)C3)n[nH]2)cc1 72371800 MBFYVQXJXOOPAT-HXUWFJFHSA-N 447.579 4.642 0 40 IJAB COc1ccc(C2(CN3CCC(NC(=O)c4scnc4C)CC3)CCCCC2)cc1 72393601 IZYGMVZZWHFYBW-UHFFFAOYSA-N 427.614 4.556 0 40 IJAB CCOC(=O)C1(Cc2cc(-c3ccccc3)no2)CCN(Cc2ccccc2OC)CC1 72393978 VJPQIOVCQYWPLZ-UHFFFAOYSA-N 434.536 4.738 0 40 IJAB O=C(NCc1cn2cc(Br)ccc2n1)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F 78648461 USYNCXNIDHWLLX-HUUCEWRRSA-N 438.247 4.536 0 40 IJAB COc1ccccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCCC2 96344483 DTYGJULLSSENKW-DEOSSOPVSA-N 434.580 4.910 0 40 IJAB COc1ccc(NC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)cc1Cl 101403765 XQVMXHXLRKLALN-IYBDPMFKSA-N 425.916 4.504 0 40 IJAB CCc1c(C)sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c1C(=O)Nc1ccccc1 102343304 QJCIPEZBXBFKNI-SAKMYQHLSA-N 438.549 4.723 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 222454480 DCJYCCDVWSSBOU-QHCPKHFHSA-N 426.626 4.869 0 40 IJAB Cc1ccccc1CSCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 222745617 WRQSAJWNRUHMCW-KQWNVCNZSA-N 434.561 4.717 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cc(C)ccc1C 223122181 CRCSQMINBBUCHU-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 223194633 QTZCVZHTQOYWMC-GOSISDBHSA-N 427.759 4.743 0 40 IJAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1-c1nccs1 223525598 VSKPHVMFZYVOQB-RTWAWAEBSA-N 446.605 4.513 0 40 IJAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 224531591 HLWISNWAXNPOAQ-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB S=C(Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1)NC1CCCCCC1 226010040 VNVNVXKKPMHRDC-UHFFFAOYSA-N 430.666 4.857 0 40 IJAB CCC[C@H]1CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@H]1Nc1ccccc1 257235489 GYBWVKZCZDOZQE-FXAWDEMLSA-N 441.959 4.767 0 40 IJAB Cc1c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)sc2ncnc(O)c12 257241050 HWKGTJRQMLRQQF-QGZVFWFLSA-N 434.521 4.652 0 40 IJAB C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 257276334 NTGLUSFMDMHSFE-SQJMNOBHSA-N 430.592 4.772 0 40 IJAB CCN(c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 260565860 XDDZBTOVSBAFIA-DEOSSOPVSA-N 434.561 4.709 0 40 IJAB Cc1ccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3)o2)cc1Cl 408561212 HDRHWZCMYJBODD-UHFFFAOYSA-N 433.291 4.842 0 40 IJAB COc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)c2ccc(OC)cc2OC)cc1 408627431 MIHSLJBKJSGPRQ-UHFFFAOYSA-N 447.940 4.761 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(C)cc2C)cc1 409026749 WXGGTSRNAXJSRG-UHFFFAOYSA-N 440.609 4.814 0 40 IJAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 409357662 BSDLGXMRJMDOOT-UHFFFAOYSA-N 436.965 4.772 0 40 IJAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3nc(-c4ccncc4)n[nH]3)cc12 508073597 XQWSLBMQYCPSIE-UHFFFAOYSA-N 449.927 4.540 0 40 IJAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)C1CCC(F)(F)CC1)C2 643559639 VUISOKNYXQOGJH-XMMPIXPASA-N 448.554 4.804 0 40 IJAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC3CCCC3)Cc3ccccc31)N2C 643577481 MNBWUSBAGQIDPP-PKTZIBPZSA-N 425.617 4.595 0 40 IJAB Cc1c([C@@H](C)NC(=O)N[C@@H](Cc2cccnc2)C2CCCC2)cnn1-c1ccc(F)cc1 1683478499 SGCLBCIGHNRNRD-OSPHWJPCSA-N 435.547 4.877 0 40 IJAB Cc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)cc1C 1074488 RTLWCCBWTPCNNX-UHFFFAOYSA-N 442.915 4.782 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1 1362465 GLFUTLLASJVSDC-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CC[C@@H](C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)C1=O 2097263 XDBHFLWZLDVQGE-RXMJPHHWSA-N 429.564 4.775 0 40 IJAB biogenic CCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)sc2c1CCCC2 2230741 MVUILLWFBJIPAG-UHFFFAOYSA-N 444.940 4.697 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccccc2)cc1 2447615 WDJFQMVRHVPZDF-UHFFFAOYSA-N 430.533 4.982 0 40 IJAB COc1cc(Nc2nc(SCC(=O)NCCC(C)C)nc3ccccc23)cc(OC)c1 2949084 JJCHFUOAKOGTEU-UHFFFAOYSA-N 440.569 4.645 0 40 IJAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1cccc(Br)c1 3217758 PDHQUIGOMIHLKS-UHFFFAOYSA-N 439.309 4.672 0 40 IJAB COc1cccc(NC(=O)[C@@H](NC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 5965902 VXFHAQGAKQHIDE-SANMLTNESA-N 429.564 4.629 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 7881147 UUDRQWJLAZUIAO-UHFFFAOYSA-N 428.598 4.937 0 40 IJAB Cc1ccc2c(C)c(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)oc2c1 8590114 BAUATRFJBPQMDH-SFHVURJKSA-N 431.941 4.533 0 40 IJAB Cc1ccc(OCC(=O)Nc2ccc(Br)cc2)c(-n2nc3ccccc3n2)c1 8721752 AQZWFRWKFFUMRY-UHFFFAOYSA-N 437.297 4.509 0 40 IJAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H]2CC2(Cl)Cl)CC1=O 8915714 NCUQRJNOFKXUDL-CABCVRRESA-N 430.335 4.759 0 40 IJAB COc1cc2c(cc1OC)CN(CC(=O)Nc1c(Cl)cc(Cl)cc1Cl)CC2 9216230 RTJCTHPRXMXXJN-UHFFFAOYSA-N 429.731 4.661 0 40 IJAB COc1ccc2c(CC(=O)O[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)coc2c1 9244591 FRCJIPSGYFGKDX-CQSZACIVSA-N 436.489 4.678 0 40 IJAB CNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 9507703 VJWHCQGVLFHAOY-UHFFFAOYSA-N 445.734 4.872 0 40 IJAB COc1ccc([C@@H](NC(=O)CSc2nnc(-c3ccoc3C)o2)c2ccccc2)cc1 9530639 KCDUUCQSBDSPOJ-NRFANRHFSA-N 435.505 4.645 0 40 IJAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc1 9572148 GGSWJDJFXAQZST-UHFFFAOYSA-N 436.537 4.684 0 40 IJAB CCOc1cccc2sc(N(CCN(C)C)C(=O)c3nc4ccccc4s3)nc12 9603946 FGPZICOAMSBYSZ-UHFFFAOYSA-N 426.567 4.513 0 40 IJAB O=C(Cn1cnc2sccc2c1=O)Nc1cc(Cl)ccc1Sc1ccccc1 9764516 JCIAAAKUBUGVMF-UHFFFAOYSA-N 427.938 4.901 0 40 IJAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c4ncsc34)cc2)CC1 10337203 BQAHMDZSHTUFTO-UHFFFAOYSA-N 449.985 4.623 0 40 IJAB COc1ccc(-c2nc(CSc3nnc(N4CCCC4)n3C3CC3)cs2)cc1OC 11780578 FWNDENFYEHNJNX-UHFFFAOYSA-N 443.598 4.646 0 40 IJAB Cc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)Nc2ccc(Br)cc23)cc1 12447781 XXURWWKBTCERQH-JOCHJYFZSA-N 434.293 4.635 0 40 IJAB Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2cccs2)c1 12637109 MZLIBAJTZFHNDZ-SFHVURJKSA-N 428.583 4.519 0 40 IJAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc12 12650177 LMWLKXYAEOMIPZ-OKILXGFUSA-N 445.972 4.995 0 40 IJAB COc1cc(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc(Cl)c1OCC(C)C 12800768 BCMFGPTXRPBFQQ-UHFFFAOYSA-N 445.943 4.824 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1ccccc1Cl 12870781 SEUWDLPDQVGNOG-IBGZPJMESA-N 442.972 4.884 0 40 IJAB Cc1ccc(S[C@H](C)C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 12883179 XMYLSNUUHZYFCC-LJQANCHMSA-N 443.572 4.941 0 40 IJAB O=C(c1ccoc1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 13003522 RMTFLRDDKQPMGT-INIZCTEOSA-N 433.327 4.991 0 40 IJAB Cc1ccn(-c2ccc(Nc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)nn2)n1 13009674 QZUCKNYWMOESFG-UHFFFAOYSA-N 438.413 4.985 0 40 IJAB COc1cc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)cc(Cl)c1OC(C)C 13041817 XILLEUXEDKFNQE-CMDGGOBGSA-N 430.932 4.624 0 40 IJAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@@H]1c1cccs1 13120785 JROIOXMOKUJDTF-PXDATVDWSA-N 431.561 4.533 0 40 IJAB O=C(NCCSCc1ccc(Cl)cc1)c1ccccc1I 14154871 ZKYYBODXBMKWPJ-UHFFFAOYSA-N 431.726 4.608 0 40 IJAB COc1cc(C)c(C)cc1S(=O)(=O)NCCc1csc(-c2ccc(Cl)cc2)n1 15784011 IOPVEBQZAVKVRX-UHFFFAOYSA-N 436.986 4.610 0 40 IJAB COc1ccc(-c2nc(C)c(CCNC(=O)c3ccccc3Br)s2)cc1 16992139 FAEAWWMNTPGQLS-UHFFFAOYSA-N 431.355 4.862 0 40 IJAB Cc1ccc2oc(C(=O)N3CCC(O)(CN4CCCC[C@@H]4c4cccnc4)CC3)c(C)c2c1 19220371 UUTMQRVJBTUFIR-HSZRJFAPSA-N 447.579 4.639 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4ccc(COC)cc4)C3)noc2n1 19521991 MXILPCHUFKRLMV-MRXNPFEDSA-N 447.457 4.970 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@H]2CC23CCC3)C1 19579707 HAZZSXBNMDIWOS-AMGIVPHBSA-N 434.555 4.532 0 40 IJAB Cc1nc([C@@]2(O)CCCN(C3CCCC3)CC2)sc1CCOc1ccc(F)c(F)c1 19705416 ICHLFLHTRCYYBO-HSZRJFAPSA-N 436.568 4.967 0 40 IJAB CC(=O)Nc1ccc(CN2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1 19764800 FDTWUGBOMWVXHO-DEOSSOPVSA-N 443.551 4.723 0 40 IJAB CCc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)cc1 20197186 LCTLAUPEYXJHEE-UHFFFAOYSA-N 439.537 4.519 0 40 IJAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)c(C)c1 22362007 JBRXQPPDTBEQOM-GOSISDBHSA-N 443.396 4.644 0 40 IJAB O=C(Nc1ccc(I)cc1)c1cccnc1SCC(F)(F)F 22522639 OHGFLKKSWNNFIO-UHFFFAOYSA-N 438.212 4.593 0 40 IJAB CCc1ccc([C@H](CNC(=O)CCc2ncc(-c3ccccc3Cl)o2)N(C)C)cc1 22684684 WPXOQOHOCNMOJF-NRFANRHFSA-N 425.960 4.909 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C(=O)N1CCC(C)CC1 26118197 AFQDLXFTUGNEQR-UHFFFAOYSA-N 432.611 4.698 0 40 IJAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2c1 33068010 ISTYYFQSBMPYMS-UHFFFAOYSA-N 443.547 4.737 0 40 IJAB CCOc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccccc3F)n2)cc1 33325205 LYDFLHDKRIGEDP-UHFFFAOYSA-N 433.439 4.959 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c1C 40042844 FWHAAPFKCPEQFR-UHFFFAOYSA-N 441.553 4.793 0 40 IJAB COc1ccc(N2C(=S)N[C@H](c3ccc(C)s3)C(C(=O)OC(C)C)=C2C)cc1OC 40050434 GLRGGHRQDGYQKD-HXUWFJFHSA-N 446.594 4.735 0 40 IJAB Cc1ccc2c(Nc3ccc(Br)cc3)c(C(=O)N3CCSCC3)cnc2n1 49004917 AIQXEBNBBWRKFM-UHFFFAOYSA-N 443.370 4.633 0 40 IJAB COc1ccc(C)cc1[C@@H](C)NC(=O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1 58005081 XFFVKLQKZUPCIU-OAHLLOKOSA-N 449.532 4.616 0 40 IJAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1 61719084 JHSLJMIOAZAZRA-HNNXBMFYSA-N 439.489 4.613 0 40 IJAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1Cc1ccc(OC)c(OC)c1 72370600 PMOKZHHFBMGGRY-GOSISDBHSA-N 438.593 4.875 0 40 IJAB O=C(Nc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1)c1nsc(Cl)c1Cl 72373380 KEKBTPPHDPEGJR-UHFFFAOYSA-N 445.335 4.686 0 40 IJAB O=C(CSc1nnc2sc3ccccc3n12)NC(c1ccccc1)c1ccccc1 89827642 SKRDYZHUODTMFE-UHFFFAOYSA-N 430.558 4.942 0 40 IJAB Cc1n[nH]c(C)c1CCC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 95475842 YFBDMQFKICYKQV-RUZDIDTESA-N 436.987 4.546 0 40 IJAB Cc1nn(-c2ccccc2)c(O)c1C(c1ccccn1)c1c(C)nn(-c2ccccc2)c1O 100079523 RIWFVDNGMFNDHT-UHFFFAOYSA-N 437.503 4.661 0 40 IJAB CSc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 164662123 ZZHVSAXQQKKBEM-UHFFFAOYSA-N 440.590 4.859 0 40 IJAB O=C(CCCN1C(=O)c2cccc3cccc1c23)NCc1nc(-c2ccc(Cl)cc2)no1 219474569 OUFSKLINEPUJRF-UHFFFAOYSA-N 446.894 4.600 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(C)c1 220259192 MXYSTGRLPIEBSI-HUUCEWRRSA-N 443.396 4.642 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1cccc(C)c1)S(C)(=O)=O 220496310 SKYCLULJWDLGIT-QHCPKHFHSA-N 438.549 4.971 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220731383 ALYZOJLRBRMBRT-SFHVURJKSA-N 429.369 4.794 0 40 IJAB Cc1cc(C)c(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 222625589 CVLCLNJVKSRZAS-UHFFFAOYSA-N 442.503 4.816 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1 222802644 PQXIZZPMJYIVME-NRFANRHFSA-N 449.016 4.773 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1 223283989 VFPKBGAYYOXDQL-SFHVURJKSA-N 443.758 4.579 0 40 IJAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1C(C)C 223340917 LZJZLZSMTLGDGL-CQSZACIVSA-N 438.977 4.643 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 223416571 DNPLRWWUOVRSJP-OAHLLOKOSA-N 443.396 4.562 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2cccc(C)c2)cc1 223543455 DKGRKYXQKSYWLQ-UHFFFAOYSA-N 430.614 4.830 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 223564075 KERDAWLBHOZHPJ-HSZRJFAPSA-N 442.625 4.652 0 40 IJAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1-c1cccnc1 223848234 GYRJRPWTUKMDRI-DNQXCXABSA-N 441.560 4.767 0 40 IJAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccc(N2Cc3ccccc3C2)nc1 224013772 OSQGBXNVCPFXJX-UHFFFAOYSA-N 444.604 4.637 0 40 IJAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1)c1ccc(C)cc1 224160919 JDAZDKXLARZZCQ-JOCHJYFZSA-N 440.540 4.840 0 40 IJAB Cc1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1Cl 224193681 JPZCEZPTFMYRKV-UHFFFAOYSA-N 439.358 4.848 0 40 IJAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 224339067 GHESGLPONRHTCD-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 224693563 GCCMLPFSKUXAST-JOCHJYFZSA-N 445.003 4.915 0 40 IJAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccccc2OC)S(C)(=O)=O)cc1 224740935 AEDGWIKXTRLSQG-LJQANCHMSA-N 446.613 4.608 0 40 IJAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 225041058 NTSPIGBRYVVKJQ-SFHVURJKSA-N 433.017 4.559 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 225056343 FPJHNEUIDINUQA-UXHICEINSA-N 442.625 4.569 0 40 IJAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1C 225153784 QGGNOQZHLHALLP-PKTZIBPZSA-N 433.581 4.563 0 40 IJAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3ccccc3CN3CCCC3)n2)c1 257304093 SKAGCXWLDGCUKV-MHZLTWQESA-N 440.591 4.949 0 40 IJAB CCOc1cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)c1ccccc1 409024620 LFWNMYJLFKYKLG-KGENOOAVSA-N 443.455 4.658 0 40 IJAB CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(OCC)c1 409054602 UBDDCBPTJVBVKC-MOSHPQCFSA-N 431.485 4.738 0 40 IJAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(C)=O)cc3)o2)C1=O 409203306 VINGKJOEEVTNCC-XDHOZWIPSA-N 427.478 4.529 0 40 IJAB C[C@@]1(O)CCN(CCCc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 514290059 XAPUYSKSLJQUSU-KYPHJKQUSA-N 434.605 4.677 0 40 IJAB biogenic,in-vitro CC[C@H](c1ccncc1)N(C)C(=O)[C@H]1CC[C@H](C(=O)N(C)[C@H](CC)c2ccncc2)CC1 540869904 WCPRMSUOOLXJJM-MOUTVQLLSA-N 436.600 4.802 0 40 IJAB Cc1sc2nc(CS[C@@H](C)C(=O)NCc3ccc(C4CC4)cc3F)nc(O)c2c1C 557335637 YCBBDAOZRBAISE-ZDUSSCGKSA-N 445.585 4.968 0 40 IJAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1ccccc1Br 1160761 CDFCUHNJNPTGMX-UHFFFAOYSA-N 438.277 4.704 0 40 IJAB Cc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1C 1222431 KRWDNHBZHOQSPD-UHFFFAOYSA-N 438.574 4.598 0 40 IJAB Cc1cccc(-n2ncc3c(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)ncnc32)c1 1259875 VWRZSJWNSRDQQY-UHFFFAOYSA-N 439.350 4.757 0 40 IJAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2nsc(Cl)c2Cl)c1 1380300 XJOIAKMSPUBKHA-UHFFFAOYSA-N 426.369 4.854 0 40 IJAB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 2265652 FUMIWZBOAWRZDW-OAQYLSRUSA-N 449.503 4.591 0 40 IJAB COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2N=CNC2=N3)c(OC)c1 2285947 ZJXADUIYZQHNDH-LOSJGSFVSA-N 438.487 4.508 0 40 IJAB CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Br)cc1 2389471 LVDVACQOTBFVQC-KBMIEXCESA-N 426.291 4.926 0 40 IJAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(Cl)cc1Cl)C2=O 2625775 AHQQIXJOQBOJRI-UHFFFAOYSA-N 440.371 4.849 0 40 IJAB O=C(COC(=O)c1ccc(Br)o1)Nc1cc(C(F)(F)F)ccc1Cl 3228175 UQQWYDKGAJQVQV-UHFFFAOYSA-N 426.572 4.510 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 3303403 PXKWSDRGGKHVRZ-HXUWFJFHSA-N 440.927 4.700 0 40 IJAB COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@H](O)c2ccccc2Cl)cc1OC 4647290 DGIDEWZNJWPYEF-JOCHJYFZSA-N 447.940 4.548 0 40 IJAB COc1ccc([C@H]2c3cc4c(cc3O[C@@]3(N5CCCC5)CCCC[C@H]23)OCO4)c(OC)c1 5554749 NOXRJBMKQNUDGB-BQQUOAEZSA-N 437.536 4.939 0 40 IJAB O=C(c1ccc2c(c1)OCO2)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc2c1=O 8598506 FEKFMAJMEKVPQA-UHFFFAOYSA-N 435.838 4.802 0 40 IJAB CC(C)c1ccc(-n2ccnc2SCC(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 8707552 VPJBQZFJYFWFPR-SFHVURJKSA-N 446.580 4.546 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1 8722516 FKMNPJJNRFNXJM-ZCIIYCOQSA-N 435.351 4.522 0 40 IJAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(C)c3C)cs2)cc1 8852943 AMFASNUFSPJGSF-UHFFFAOYSA-N 425.579 4.980 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@H](C)CCc3ccccc3)c(=O)c12 8862082 CDAZFAQVIWVWGN-QGZVFWFLSA-N 431.561 4.571 0 40 IJAB CC(C)c1cccc2sc(N(C[C@@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9036195 BEZWDQWCWXASSF-KRWDZBQOSA-N 438.549 4.903 0 40 IJAB COC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12 9192410 FCLPJSRPCGZYHP-AREMUKBSSA-N 440.499 4.572 0 40 IJAB O=S(=O)(c1cccs1)N1CCC[C@@H]1c1nc2ccccc2n1Cc1ccc(F)cc1 9421081 JWPJYBUKDJJVJW-HXUWFJFHSA-N 441.553 4.811 0 40 IJAB Cc1c(CC(=O)NCc2ccccn2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9433919 QFNPXZZZYXHDCE-UHFFFAOYSA-N 442.446 4.908 0 40 IJAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccccc4)n3Cc3ccco3)cc21 9516115 WVRZNELFEUZZJW-OAHLLOKOSA-N 444.516 4.617 0 40 IJAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)C1(c2ccccc2)CCCC1 9531817 UKUCBLAUFDUFRW-UHFFFAOYSA-N 433.537 4.620 0 40 IJAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)s1 9616078 LPAPDSUGVZWHHQ-PBHICJAKSA-N 440.594 4.965 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccco3)o2)cc1 9664830 KAUOAVUMNJCCBG-UHFFFAOYSA-N 427.507 4.725 0 40 IJAB CCc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 9730611 UQGWBEHXEGSFQR-SFHVURJKSA-N 438.549 4.835 0 40 IJAB COc1ccc(N([C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)cc1Cl 10334064 MKFQNKFQAFNICG-HNNXBMFYSA-N 438.977 4.574 0 40 IJAB COc1ccccc1CCNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O 11867428 PULBEBMCDWAYQS-UHFFFAOYSA-N 433.504 4.683 0 40 IJAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)c2cc(-c3ccccc3F)no2)C1 12238671 QFMHEBUCODFJHG-NRFANRHFSA-N 443.482 4.776 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 12549585 YNBRZMKZDSKCPZ-AWEZNQCLSA-N 448.748 4.853 0 40 IJAB C[C@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccccc1Cl 12852934 TYELSABDDBGJBQ-AWEZNQCLSA-N 428.989 4.839 0 40 IJAB CC(=O)N(c1nc(COC(=O)/C=C/c2nc3ccccc3o2)cs1)c1ccccc1F 12908127 FNGOVLJRLSEEQT-ZHACJKMWSA-N 437.452 4.865 0 40 IJAB COc1ccccc1OCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1C 13073030 HZKOAHHTBGMAGT-UHFFFAOYSA-N 427.504 4.665 0 40 IJAB Cc1c(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)oc2ccccc12 13121335 HNTYTEDOYMRKTD-UHFFFAOYSA-N 433.533 4.802 0 40 IJAB COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 13786596 SOBHCIWKRNGJGB-BWKNWUBXSA-N 444.487 4.733 0 40 IJAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 14010210 YVHPQQUNZJXPFI-CCOVPTLTSA-N 432.879 4.758 0 40 IJAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCCC(C)C)c(OC)c2)n2nc(C)nc2N1 14163419 GBXLGMLFBVAECJ-JOCHJYFZSA-N 442.560 4.652 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccccc1F 15895702 WMKDCWYTZHKTCY-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(C)cc2)cc1OC 17042295 GKAZDAFBRKDPCV-UHFFFAOYSA-N 435.528 4.569 0 40 IJAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1cccnc1Cl 17757996 AWEOEMGAJDDAHI-UHFFFAOYSA-N 441.969 4.699 0 40 IJAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 18156165 DRJKRQWFUCWVNB-UHFFFAOYSA-N 428.897 4.655 0 40 IJAB Cc1ccc2c([C@H](O)CN3CCC4(CC3)C[C@H](O)c3cc(Cl)ccc3O4)c(C)[nH]c2c1 19219612 YJFWRHJPFLVMIQ-FCHUYYIVSA-N 440.971 4.822 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)cc2N1 19520818 GEGZVPGMJMTYKY-GDBMZVCRSA-N 441.523 4.674 0 40 IJAB O=C1[C@H](C2CCN(Cc3ccc4nccnc4c3)CC2)CCCCN1Cc1ccccc1 19703476 SHIYVRVNIZMBLY-DEOSSOPVSA-N 428.580 4.671 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)c2cnc3scc(-c4ccccc4)n3c2=O)cc1 20767844 ASKREYDTTLQJJF-UHFFFAOYSA-N 447.516 4.632 0 40 IJAB O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(Br)o1 22907896 OEYUHZQHWNPSJJ-INIZCTEOSA-N 431.355 4.633 0 40 IJAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1Cl 23411326 BGTMNMCTYVWHSL-NRFANRHFSA-N 445.910 4.510 0 40 IJAB C[C@H](NC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)c1nnc2n1CCC2 24982125 SEBZHOHMQOPZNW-ZDUSSCGKSA-N 429.496 4.774 0 40 IJAB C[C@H](NC(=O)c1sc2cc(F)ccc2c1Cl)[C@@H](c1ccccc1)N1CCOCC1 25356414 KTUOLHGIWLZTFO-XOBRGWDASA-N 432.948 4.886 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)ccc21 28314383 KMOQNLNAGQLSIZ-UHFFFAOYSA-N 435.549 4.528 0 40 IJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 30011819 SVPDGJTZGNJYID-CQSZACIVSA-N 444.915 4.871 0 40 IJAB CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCc2ccccc21 30978219 VJGFNTAHFBXRCG-OAQYLSRUSA-N 447.000 4.664 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(OC)cc3)n2CC)cc1 32624419 OBQARZZLDXBRNN-FCQUAONHSA-N 445.610 4.508 0 40 IJAB COP(=O)(OC)[C@H](NC(=O)/C=C/c1ccccc1)c1nnc(Nc2ccccc2)s1 32624704 IYQAGNYMRRKNIO-JKGDOXCYSA-N 444.453 4.596 0 40 IJAB Cc1ccc(-n2ncc(C(=O)NCc3ncc(-c4ccccc4)o3)c2C(F)(F)F)cc1 32912007 AGAABAVFLAQRNL-UHFFFAOYSA-N 426.398 4.785 0 40 IJAB O=C(Nc1nnc(SCc2cc(=O)c3cccc(Cl)c3[nH]2)s1)c1ccc(F)cc1 33063936 CPWBITVAYKCOPL-UHFFFAOYSA-N 446.916 4.717 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)Cc2ccccc2)ccc1Cl 33412819 AFRMFJZWNDIOES-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 40050749 DVMHNFKSWLGSMY-UHFFFAOYSA-N 437.543 4.816 0 40 IJAB C[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)Oc1ccc(Cl)cc1 41155682 RUEVFSBRJNRMBD-LBPRGKRZSA-N 435.705 4.955 0 40 IJAB CCOc1ccc([C@H](CNC(=O)Nc2cc(C)on2)c2c[nH]c3ccccc23)cc1OC 48325146 ZNELTMMPKYCSJC-SFHVURJKSA-N 434.496 4.825 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)Nc1ccccc1F 57426110 DXXSNGZEQLOAPV-UHFFFAOYSA-N 443.500 4.515 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2cccc(OCc3cccnc3)c2)N2CCCCC2)cc1 71800073 XCWSGAVVXVCSFK-AREMUKBSSA-N 445.563 4.626 0 40 IJAB Cc1cc2ccccc2n1CC(=O)N(C)c1ccccc1C(=O)N(C)CCc1ccccc1 72275303 PRXPGKPKBBLFES-UHFFFAOYSA-N 439.559 4.927 0 40 IJAB CCc1nc(NC(=O)C2(Cc3cccc([C@H]4CCCN(C)C4)c3)CCOCC2)sc1C 72372230 IEUPFACDUYVEGW-NRFANRHFSA-N 441.641 4.801 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccccn2)c2ccc(Br)cc2)c1C 84007860 QVAHJBKWPZLUFY-UHFFFAOYSA-N 426.314 4.839 0 40 IJAB O=C(Nc1ccc(O)cc1)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1 84405332 IUQSHRDIQKHRPX-MSOLQXFVSA-N 433.335 4.680 0 40 IJAB O=C(NCCCc1nc2ccccc2s1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 107350128 ZLUOUMKUVOBBAS-BVSLBCMMSA-N 447.604 4.819 0 40 IJAB COc1ccc(OC[C@@H](C)NC(=O)COc2ccc3ccccc3c2Br)cc1 218905116 KRRKZDPJLMHZPI-OAHLLOKOSA-N 444.325 4.573 0 40 IJAB Cc1ccccc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 222751443 BGVUHKYDMZUPLM-UHFFFAOYSA-N 444.556 4.660 0 40 IJAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4cc(Cl)ccc4OC)cc32)cc1 222952826 IFUPBODTOHURAG-UHFFFAOYSA-N 436.895 4.812 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223052546 TZBNXTFUXFLMBV-OPAMFIHVSA-N 449.016 4.641 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1C 223449521 MNXOZDRJPDQTFD-SFHVURJKSA-N 442.606 4.989 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 223702428 BNBIBEKHCUMBNX-JOCHJYFZSA-N 430.976 4.751 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccccc1 224290436 XLBABTHNHALJCM-SANMLTNESA-N 446.566 4.925 0 40 IJAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1C 224370896 CXPYKFHVTOLBGD-UHFFFAOYSA-N 449.547 4.962 0 40 IJAB Cc1ccc(C(=O)N(C)Cc2cccc(Cl)c2)cc1N(C)S(=O)(=O)c1ccccc1 224504828 MHEPEZJELOVKIK-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB C[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1c(F)cccc1C(=O)O 257295318 QXWHOUHYRFIRSK-MRXNPFEDSA-N 425.431 4.832 0 40 IJAB Cc1noc(C)c1COc1ccc(CN(C)C[C@H](O)Cn2c(C)c(C)c3ccccc32)cc1 257331904 XUTSSLLLSHVEBF-QHCPKHFHSA-N 447.579 4.935 0 40 IJAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)ccc1F 260919707 NCLXRNKSVNOZCA-YSZBQJHXSA-N 436.556 4.687 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 408701339 WKNQWJLRXTWMGN-UHFFFAOYSA-N 447.771 4.992 0 40 IJAB NC(=O)C1CCN(C(=S)c2cn(Cc3cccc4ccccc34)c3ccccc23)CC1 409206606 YCGKLNMIKBSXME-UHFFFAOYSA-N 427.573 4.716 0 40 IJAB CCOc1cc(Br)c(Br)c(-c2nc(O)c3ccccc3n2)c1O 409273435 XZIGLECPHWWHPG-UHFFFAOYSA-N 440.091 4.632 0 40 IJAB Cn1c(O)nc2ncc(-c3cccc(C(=O)N4[C@H]5C=C(c6ccccc6)C[C@H]4CC5)c3)cc21 504133716 CDQYUJGZCKMWDD-DHIUTWEWSA-N 436.515 4.801 0 40 IJAB CC(=O)c1cccc(C(=O)N2C[C@@H](C)N(C(=O)c3cccc(C(C)=O)c3)c3ccccc32)c1 538556780 NCHUMQHKWFKNMI-QGZVFWFLSA-N 440.499 4.788 0 40 IJAB Cc1ccc(N2CCC(C(=O)Nc3ccc4[nH]c(-c5ccc(F)cc5)nc4c3)CC2)nc1 619020842 KBTSQNKRHAIRKV-UHFFFAOYSA-N 429.499 4.928 0 40 IJAB O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@@H](c2nc(-c3cccs3)no2)C1 1364349 DTPWQJWKMDRSBN-QGZVFWFLSA-N 425.535 4.520 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1OC 2253935 HGNUEJHNYAKQGS-PKTZIBPZSA-N 444.516 4.570 0 40 IJAB COc1ccc(-n2c(SCC(=O)Nc3cc(OC)ccc3OC)nc3ccccc32)cc1 2623695 UXICNGYHNRSYNT-UHFFFAOYSA-N 449.532 4.782 0 40 IJAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccccc1C 2687915 ZWXZQOVNJUOKPF-UHFFFAOYSA-N 433.529 4.508 0 40 IJAB COc1cccc([C@H]2C[C@@H](c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC 2919493 SHZHDSDHTWCNTP-LSDHHAIUSA-N 436.846 4.696 0 40 IJAB CNC(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccc(C)cc1 4508752 UELAEQMCJVIIEM-UYRXBGFRSA-N 439.309 4.534 0 40 IJAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc32)cc1 4556177 GOKQFTCWWZYZHN-OJDRVIBRSA-N 429.560 4.905 0 40 IJAB Cc1c(CCC(=O)NC[C@H]2CCCO2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 5346484 ZPEAPORZIRRWHA-MRXNPFEDSA-N 425.525 4.681 0 40 IJAB CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 8693972 PUVUWENJZVADGI-UHFFFAOYSA-N 444.597 4.566 0 40 IJAB CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc(C(F)(F)F)c2)NC(=O)N1C1CC1 8728375 QDRULSMKNNSEHY-IBGZPJMESA-N 433.405 4.986 0 40 IJAB COc1ccc(-c2nnc(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)o2)c(OC)c1 8900937 IRYCBFDHJHTLMM-HXUWFJFHSA-N 439.537 4.600 0 40 IJAB COc1cc(/C=C/C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc2c1OCCO2 9048048 SOIDYFCCEPCYMW-ZDUIWUOISA-N 439.558 4.777 0 40 IJAB O=C(Nc1cccc(Cl)c1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238232 LJEAZOHRZGQROK-WOJBJXKFSA-N 447.951 4.996 0 40 IJAB COc1ccccc1NC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 9250377 HMGBPUJIDGCMHQ-UHFFFAOYSA-N 436.533 4.633 0 40 IJAB Cc1c(OCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)ccc2ccccc12 9306050 CSQCXXFCCJYJKZ-OXJNMPFZSA-N 438.597 4.643 0 40 IJAB C[C@H](Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9493973 PSGFQVNXWGHVAJ-FQEVSTJZSA-N 431.536 4.541 0 40 IJAB COc1cc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)cc(OC)c1OC 9498524 JRFKGSKCIBEAQW-UHFFFAOYSA-N 427.526 4.781 0 40 IJAB Cc1cc(NC(=O)CSc2nc3scc(C4CC4)c3c(=O)n2C2CCCCC2)no1 9507114 IMLKMQWMTCVHSI-UHFFFAOYSA-N 444.582 4.868 0 40 IJAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)cc1 9855895 LJQJYGNBDILCCW-UHFFFAOYSA-N 442.490 4.881 0 40 IJAB CCc1cccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3COc4ccccc4O3)nc12 10187561 BWQLDRLKUGEXQX-FQEVSTJZSA-N 431.517 4.627 0 40 IJAB COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nccs2)c1OC 10233184 WAUIWMIEOAYNNM-LJQANCHMSA-N 448.500 4.633 0 40 IJAB COc1cc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCCCC3)cc(OC)c1OC 10433631 XLJUQEJMVWVAPP-UHFFFAOYSA-N 438.549 4.645 0 40 IJAB COc1cc(NC(=O)c2ccc3ccccc3n2)c(OC)cc1NC(=O)c1ccccc1 11651370 SYKJNTZNLLDJAX-UHFFFAOYSA-N 427.460 4.757 0 40 IJAB CSCc1nc2ccccc2n1CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12559157 DEOMACOBVJLDCB-MRXNPFEDSA-N 436.606 4.915 0 40 IJAB Cc1ccc(CN(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2sccc2C)cc1 12872378 CTMMHDTYYJUTTA-SFHVURJKSA-N 442.610 4.515 0 40 IJAB O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1SCc1ccsc1 12973023 PIKWDNRFGYFWJC-UHFFFAOYSA-N 438.618 4.803 0 40 IJAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N[C@@H]1CCOc2ccccc21 14138309 UYCRFCKFAHPENX-YADHBBJMSA-N 434.923 4.841 0 40 IJAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)Nc1cccc(Cl)c1 14141877 AKEOXMUCCMVJTE-UHFFFAOYSA-N 431.923 4.864 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 14153962 QFSBXRBJSILUKN-UHFFFAOYSA-N 442.968 4.996 0 40 IJAB Cc1ccc(Cl)cc1NCN1C(=O)/C(=C/c2ccc(Br)cc2)NC1=S 15133791 HTZUMSRJYQCTFM-PXNMLYILSA-N 436.762 4.538 0 40 IJAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3)cc2)cc1 15439252 ZFQVZNRCGSBZQP-UHFFFAOYSA-N 442.562 4.617 0 40 IJAB COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2oc3ccccc3c2C)cc(OC)c1OC 15831885 PNVXOBJPEJRGCW-SFHVURJKSA-N 439.508 4.588 0 40 IJAB CCOc1cc(-c2nnc(NC(=O)c3ccc(Cl)s3)o2)cc(OCC)c1OCC 16047590 NWBXHMYJVZGCBK-UHFFFAOYSA-N 437.905 4.900 0 40 IJAB CCCCOc1ccc(-c2nc3s/c(=C/c4ccccc4OCCCC)c(=O)n3n2)cc1 16734565 SVMFNJGMMUVOID-OQKWZONESA-N 449.576 4.724 0 40 IJAB CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(Oc2ccccc2)c1 20637533 ROZGUSSLRWGWCC-VXKWHMMOSA-N 427.460 4.549 0 40 IJAB Cc1ccc(C)c(NC(=O)[C@H](NCC2(N3CCOCC3)CCCCC2)c2ccccc2)c1 22770759 TUBAYJXQUIJIAA-RUZDIDTESA-N 435.612 4.608 0 40 IJAB Cc1[nH]c2c(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cccc2c1C 24758550 IZQULNMQPPLWJF-UHFFFAOYSA-N 426.542 4.787 0 40 IJAB CCCc1noc([C@@H](C)Sc2nc3sc(C)c(CC)c3c(=O)n2C[C@@H]2CCCO2)n1 27771896 WBYKHUAYPUHQPA-KGLIPLIRSA-N 448.614 4.697 0 40 IJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1 35429546 TVKZJSOTSMFZCG-QGZVFWFLSA-N 449.532 4.603 0 40 IJAB C[C@@H](S[C@H](C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)CCC2 40018166 MSBUWUSKZSQCAN-HUUCEWRRSA-N 434.569 4.508 0 40 IJAB Fc1ccc(-c2nnc(SCc3nccn3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1 40067262 PUOBLDZTCKFGIF-NRFANRHFSA-N 449.555 4.800 0 40 IJAB O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)NC(c1ccccc1)c1ccccc1 44006944 NVOHEQIRBCKNPV-UHFFFAOYSA-N 445.538 4.767 0 40 IJAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(Cl)c5)CC4)nc23)cc1 44168017 SENVTEBEKZPMIR-UHFFFAOYSA-N 436.968 4.940 0 40 IJAB CCSc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C 44841445 IJHBPYWLPZDFAT-UHFFFAOYSA-N 432.611 4.780 0 40 IJAB Cc1nc(SCC(=O)Nc2ccc(Br)c(C)c2)cc(-c2ccccn2)n1 49007163 IMASFLNTTAPOGF-UHFFFAOYSA-N 429.343 4.649 0 40 IJAB CCOc1ccc(-c2cc(=O)n(CCCC(=O)Nc3ccccc3C(F)(F)F)cn2)cc1 49028225 GLWGTSFPUXPSMJ-UHFFFAOYSA-N 445.441 4.747 0 40 IJAB CCn1c(SCc2cccc(Br)c2)nnc1-c1ccc(NC(C)=O)cc1 59099201 HDNFMRDASTVYSH-UHFFFAOYSA-N 431.359 4.978 0 40 IJAB COc1cc(OC)c(Nc2c(C(=O)N3CCSCC3)cnc3ccccc23)cc1Cl 64471857 WNKUNHQWNOBZDY-UHFFFAOYSA-N 443.956 4.838 0 40 IJAB Cc1cc(=O)c(C(=O)NC2(c3ccc(F)cc3)CCC2)nn1-c1cccc(C(F)(F)F)c1 65584992 XXCJVUQBJVJFCX-UHFFFAOYSA-N 445.416 4.508 0 40 IJAB COc1cc(OC)cc(C(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)c1 72228743 ZDLDIYCHOSYLOS-UHFFFAOYSA-N 436.537 4.985 0 40 IJAB Cc1cccc(N2C(=O)N[C@@H](CCC(=O)Nc3ccc(OCC(C)C)c(Cl)c3)C2=O)c1 72271418 BNTCZYMRXHSJPP-IBGZPJMESA-N 443.931 4.527 0 40 IJAB CCn1c(CN2CC[C@@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)C2)nc2ccccc21 72352667 LZJODAYGHOXZCG-LJQANCHMSA-N 441.579 4.732 0 40 IJAB Cc1cnc(Nc2cccc([C@H]3CCCN3C(=O)CCN(C)c3cccc(F)c3)n2)s1 72375874 FGMCSRWCTYUWFZ-HXUWFJFHSA-N 439.560 4.919 0 40 IJAB CC(C)n1nccc1NC(=O)CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1 72392005 JXOVWKYXJZGCRX-UHFFFAOYSA-N 449.502 4.603 0 40 IJAB CC(=O)Nc1ccc(C(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c(Cl)c1 96011118 ZWPZEASGOLAEED-OAQYLSRUSA-N 449.929 4.922 0 40 IJAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 101129878 MPNFCRMMSSJXAV-NJYVYQBISA-N 438.405 4.757 0 40 IJAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 103717709 UJAPREISLTWELI-INIZCTEOSA-N 445.357 4.846 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1cccc(C)c1)S(C)(=O)=O 220515398 MCYUYBIMWZPIPO-XMSQKQJNSA-N 430.614 4.715 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1 223129653 GFUHCNHFMXSMCS-DEOSSOPVSA-N 434.967 4.659 0 40 IJAB Cc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223806979 CIQQACGIYMVSCW-SFHVURJKSA-N 428.960 4.503 0 40 IJAB Cc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1 223811998 BYEYRYGQFYQGDK-GOSISDBHSA-N 428.960 4.503 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1 223868111 PDUOMKLPMGDHKO-PKTZIBPZSA-N 430.508 4.894 0 40 IJAB CCN(Cc1ccccc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224182500 BKYKYUPXZFFFKT-UHFFFAOYSA-N 442.968 4.827 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1Cl 224393187 OBICMWUWFGIRQV-IBGZPJMESA-N 425.331 4.619 0 40 IJAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 224560519 AJMZKXMUKSKWHS-OAHLLOKOSA-N 430.913 4.547 0 40 IJAB Cc1cccc(CSCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225553406 ROABTVVNDZJJGR-GOSISDBHSA-N 433.017 4.824 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccccc1Cl 225592926 XYHXMKWNUUYFJW-VWLOTQADSA-N 448.994 4.967 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)[nH]n1 257285240 PGFVSAGROORBLX-MRXNPFEDSA-N 426.948 4.959 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CCO[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1 257345120 JWVAOALUHCXZOL-RKQHTQASSA-N 435.052 4.753 0 40 IJAB CCOc1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1 408628661 ZQTPTJWSLIZLPA-UHFFFAOYSA-N 442.924 4.553 0 40 IJAB CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(NC(C)=O)cc1 408638526 RJXLDKNPJZXITH-UHFFFAOYSA-N 445.548 4.807 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 408661789 CQSVYZWXTVQOJL-UHFFFAOYSA-N 437.323 4.901 0 40 IJAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1C 409350094 XDJFLUJUKMKTRY-UHFFFAOYSA-N 444.988 4.692 0 40 IJAB Cc1cc(C)cc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 409380313 CBGGTXIRGJKKFO-UHFFFAOYSA-N 435.760 4.668 0 40 IJAB CN(CCCCCc1cc(-c2cccc(F)c2)no1)S(=O)(=O)c1cncc(Cl)c1 533634737 NHRQOGWUTJNTCJ-UHFFFAOYSA-N 437.924 4.563 0 40 IJAB C[C@@H]1Cc2cc(-c3ccc(CNC(=O)Nc4ccc5c(c4)NC(=O)CC5)cc3)ccc2O1 533858448 UWARUAGQFGJZGW-MRXNPFEDSA-N 427.504 4.883 0 40 IJAB CN(C)c1cccc(OCC(=O)N2CCC[C@@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1 2037836307 YYFPSHNDBQIPDY-JOCHJYFZSA-N 436.943 4.606 0 40 IJAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccccc2)c1 1032250 LJGXYZSWEKKKBV-UHFFFAOYSA-N 434.496 4.813 0 40 IJAB Clc1ccc([C@H](c2nnnn2C2CCCC2)N(Cc2ccco2)C[C@H]2CCCO2)cc1 1338532 FHDHMDZGMAKHRU-FGZHOGPDSA-N 441.963 4.805 0 40 IJAB CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)c2ccccc2)cc1 2079187 BDYDTHVESNRWOU-DEOSSOPVSA-N 443.543 4.751 0 40 IJAB COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OC)cc2)cc1 2209438 XNUNIPQQMPDUHP-QHCPKHFHSA-N 427.456 4.556 0 40 IJAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1C[C@@H]1CCCO1 2440947 MASHGOOAGCBXJO-DJJJIMSYSA-N 448.277 4.963 0 40 IJAB C[C@@]1(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)CC1(Cl)Cl 2636916 HNRGSRSZOJFRDT-NRFANRHFSA-N 444.318 4.605 0 40 IJAB Cc1cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)c(C)n1C 2642329 XNDNCIFXQJWXIZ-UHFFFAOYSA-N 441.940 4.622 0 40 IJAB Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@H](C)C2 2742361 DPOAXDFPWPJHPS-NSHDSACASA-N 443.491 4.601 0 40 IJAB CCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1ccc(OC)cc1 2774734 FTNVACSYWFUHSL-UHFFFAOYSA-N 435.520 4.810 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1F 3308874 NFGAELDCEOWFGO-UHFFFAOYSA-N 433.512 4.816 0 40 IJAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1 3328156 ISWKOWLOWWNGEZ-UHFFFAOYSA-N 438.484 4.630 0 40 IJAB O=C(Nc1ccccc1N1CCCCC1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 3332502 YGCIVPQIGJJFNI-UHFFFAOYSA-N 425.488 4.730 0 40 IJAB aggregator Cc1ccc(C)c(-c2nnc(OCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc23)c1 3370866 JBICQBMWYKJNLI-UHFFFAOYSA-N 441.487 4.702 0 40 IJAB CC(C)OCc1c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)oc2ccccc12 3420461 WGXSNLWUAXRNHZ-UHFFFAOYSA-N 435.476 4.591 0 40 IJAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3n2)cc1 4181752 ZHLLOYNXRBKQNB-UHFFFAOYSA-N 434.805 4.900 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2C2CCCCC2)cc1 6140754 LOALEHMAMGDKIE-UHFFFAOYSA-N 428.602 5.000 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc(Cl)cc2)c1 6146684 CTCIPOIAOTVMGL-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=C(CCCOc1ccc(Br)cc1)NCCc1ccc(OC(F)F)cc1 8705040 RFZSHNIIIWJJIY-UHFFFAOYSA-N 428.273 4.568 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(O)c1)N(Cc1cccnc1)C3=O 9233386 PEJCUCMXSXPYAG-NRFANRHFSA-N 432.863 4.601 0 40 IJAB COc1ccc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)c2ccc(C)cc2)cc1OC 9358664 SJQDYIMUMKYZFW-UHFFFAOYSA-N 428.488 4.701 0 40 IJAB Nn1c(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1C1CC1 9463098 YREVIYBLCQXUNS-MRXNPFEDSA-N 434.352 4.648 0 40 IJAB Cc1cccc(-c2nc3scc(CCNC(=O)c4ccc(C(F)(F)F)cc4)n3n2)c1 9568934 ZDKLUIGDOPFFNT-UHFFFAOYSA-N 430.455 4.758 0 40 IJAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(=O)c2cc(Cl)ccc2o1 9637793 ODOCLKFOTSGAOV-UHFFFAOYSA-N 434.883 4.684 0 40 IJAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Br)o1 9640345 YDHCGKMIKKTDOX-NSHDSACASA-N 434.315 4.627 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4sc(C)nc4c3)cc2)cc1 9714908 KJPSEQDMJQQPBK-UHFFFAOYSA-N 437.546 4.966 0 40 IJAB COc1cc(CSCc2csc(NC(=O)COc3ccc(C)cc3)n2)cc(OC)c1 12287318 HZCWHZRLUHENSK-UHFFFAOYSA-N 444.578 4.920 0 40 IJAB O[C@H](COc1ccccc1)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 12543989 LIQFRVVQZWSOPS-LJQANCHMSA-N 438.940 4.515 0 40 IJAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 12739113 INSMUWBXVWCOJN-LPHOPBHVSA-N 442.544 4.609 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cc(C)ccc1C)CC2 12995259 OAMCPVWCUJRAGO-RUZDIDTESA-N 436.577 4.968 0 40 IJAB Nc1nc(S[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)n[nH]1 13108075 RNKKPDBJAUVRFD-CYBMUJFWSA-N 427.839 4.531 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC[C@H]4CC)n12)CCCC3 13499911 OAERFULQTQMLFH-CQSZACIVSA-N 443.642 4.663 0 40 IJAB COc1ccc([C@H](CNC(=O)c2sccc2-c2ccc(C)cc2)N2CCOCC2)cc1 14241743 NUDPCKMMIAPYIN-QHCPKHFHSA-N 436.577 4.535 0 40 IJAB C[C@H](NC(=O)COc1ccc2ccccc2c1Br)c1ccc2c(c1)OCCO2 14275478 UFYMWNUBXRXYKR-AWEZNQCLSA-N 442.309 4.630 0 40 IJAB Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)cc1 15783473 FFQVCUZIAUWFCL-QFIPXVFZSA-N 440.528 4.698 0 40 IJAB O=C(c1cccs1)N1CCC(c2nc(-c3ccncc3)ncc2-c2ccncc2)CC1 19342628 AOYPWPYFLZFJLG-UHFFFAOYSA-N 427.533 4.682 0 40 IJAB CCCc1ncc(-c2onc(C)c2C)c([C@H]2CCCCN2C(=O)COc2ccccc2)n1 19525519 QDFFEHDNHXGXLC-OAQYLSRUSA-N 434.540 4.834 0 40 IJAB COc1ccc(CNC(=O)c2cc([C@@H]3CCCN(Cc4ccccc4Cl)C3)no2)cc1 19555839 YVTDLRGLGRCYQL-LJQANCHMSA-N 439.943 4.646 0 40 IJAB Cc1ccc(CC(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)cc1C 19689917 SCLUGBTWVMITEX-HSZRJFAPSA-N 432.543 4.872 0 40 IJAB COc1cccc(-c2ccc(CN3CCCC[C@H]3c3ncc(C(=O)N(C)C)c(C)n3)cc2)c1 19765220 VFMZMJSWQQXFBK-VWLOTQADSA-N 444.579 4.890 0 40 IJAB CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)cc1 20111777 XVFYHIMDHCCBKV-HSZRJFAPSA-N 438.549 4.686 0 40 IJAB CCOc1ccc(C(=O)Nc2cc(-c3ccc(CO)o3)ccc2OC)cc1Br 20142372 KGOWDBYJUDVLGN-UHFFFAOYSA-N 446.297 4.861 0 40 IJAB Cc1cc(F)ccc1NC(=O)CCc1nc(CSc2nc3ccccc3s2)no1 21721374 KGFFDZDYSMSXBR-UHFFFAOYSA-N 428.514 4.990 0 40 IJAB CCN1CCN(c2ccc(NC(=O)c3cc(C(C)C)nc4c3cnn4C(C)C)c(C)c2)CC1 22068003 LVHKGYVWNUYFAH-UHFFFAOYSA-N 448.615 4.838 0 40 IJAB C[C@@H](NC(=S)NC1CCCCC1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23182345 VSMJCGIRIYRRMZ-AUSIDOKSSA-N 442.698 4.797 0 40 IJAB O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(Br)o1 32116463 WEKFQMRMFCSCRI-UHFFFAOYSA-N 439.885 4.525 0 40 IJAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(Cl)cc1)C(c1ccccc1)=N2 35372805 WYVBWANVOCWUFC-UHFFFAOYSA-N 441.000 4.725 0 40 IJAB Cc1ccc(SCCNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 38836703 LLPHRIKGNCSDIA-UHFFFAOYSA-N 447.442 4.878 0 40 IJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 41076899 VITFBQGJDBOTAX-OAQYLSRUSA-N 445.544 4.783 0 40 IJAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 44938353 IEQSJSRPEJPNBS-UHFFFAOYSA-N 446.378 4.971 0 40 IJAB Cc1cc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2Cc2ccco2)c2ccccc2)no1 48355282 YDGYSMMMSXDRFO-IBGZPJMESA-N 435.509 4.565 0 40 IJAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)C1 57487781 NEZYZHURFMSQBE-OKILXGFUSA-N 448.013 4.697 0 40 IJAB CN1c2cc(Cl)ccc2-c2nc(SCc3ccccc3Cl)ncc2S1(=O)=O 67260216 OLEDWOTULBDDIM-UHFFFAOYSA-N 438.361 4.881 0 40 IJAB CCCCOc1ccc(-c2cc(C(=O)NCc3cccc(Br)c3)[nH]n2)cc1 72331562 BKTQQDHJHGKDRQ-UHFFFAOYSA-N 428.330 4.948 0 40 IJAB CN(C)c1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCN2Cc2cccnc2)n1 72376859 FRHXENJTUWQKPX-FQEVSTJZSA-N 427.474 4.961 0 40 IJAB CSc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 149894807 HFEAICVMFWUCPZ-UHFFFAOYSA-N 444.553 4.690 0 40 IJAB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NC1CCCCCCC1 219164254 WIINFJUAHWQHMB-UHFFFAOYSA-N 432.973 4.745 0 40 IJAB Cc1cccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1C 220376396 SOKNCOSOOJBMGD-ZDUSSCGKSA-N 448.894 4.769 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccccc1 222500276 UZSANFSELQVUOP-GCJKJVERSA-N 428.598 4.509 0 40 IJAB CN(c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccccc1 222533441 CLFBHKSESHBEDC-UHFFFAOYSA-N 434.439 4.783 0 40 IJAB O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353789 GZFBUHJNSISFDJ-NDEPHWFRSA-N 449.554 4.711 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1Cl 223820258 SRHKKPYPDUOLOW-MRXNPFEDSA-N 449.378 4.848 0 40 IJAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccccc1C 224376917 HIFRKISZPOLJBW-UHFFFAOYSA-N 444.575 4.931 0 40 IJAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2)c1 224531728 GPOQQHLZSYJXOW-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1C 224701761 IFHXAEWFTXJHIU-QFIPXVFZSA-N 445.003 4.915 0 40 IJAB CCOc1cc(/C=C/C(N)=O)cc(Br)c1OC(=O)c1cccc2ccccc12 226364905 AYEDOKRVKWEKNX-ZHACJKMWSA-N 440.293 4.719 0 40 IJAB COc1cccc(Cc2cccc([C@@H]3CN(C(=O)c4cc5ccc(F)cc5[nH]4)CCO3)n2)c1 257207192 BGSGFPCBPOBAAX-VWLOTQADSA-N 445.494 4.515 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)c2cc(C3CC3)on2)CC1 257247148 IXSAEFMQMJAPNN-KOMQPUFPSA-N 437.565 4.830 0 40 IJAB O=C(COc1ccccc1F)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257292579 QMDVFKDOBAGWFU-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)c2)c(C)c1 408643481 POLSAIKKUZBLOX-HXUWFJFHSA-N 427.504 4.547 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 408647873 XSQQJEWORKDCFF-GOSISDBHSA-N 442.943 4.987 0 40 IJAB O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408922291 ZBQUPNXKEARBKS-UHFFFAOYSA-N 430.526 4.747 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 409025855 YPLIDJGCAHBFSF-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2CC)c1 409161068 VWQFYWOEDIWMLQ-UHFFFAOYSA-N 444.944 4.526 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Cl)cc1)c1ccccc1 409250969 ZBCJZUTYRLDNTA-QGZVFWFLSA-N 442.968 4.951 0 40 IJAB CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 648864 JJELKULTESDGRJ-UHFFFAOYSA-N 439.585 4.575 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(Cn3nc(C)c(Cl)c3C)c2)sc(C)c1C 652237 JERQRFIZAQEAQL-UHFFFAOYSA-N 431.945 4.919 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)CCCC4 925307 UEEAEQBZKMQHRR-UHFFFAOYSA-N 443.985 4.910 0 40 IJAB O=C(Nc1ccc(C2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1361940 IEVDFAUZQAVFLH-UHFFFAOYSA-N 444.572 4.913 0 40 IJAB COc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1 2122846 FMLIWRBWDKUAGV-UKILVPOCSA-N 437.499 4.968 0 40 IJAB biogenic Cc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o2)c(C)c1 2375436 XTDCNLZACUNHFV-KRWDZBQOSA-N 434.562 4.639 0 40 IJAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2)N1c1nccs1 2429026 SMJNAJUGWAAPBR-MRXNPFEDSA-N 439.290 4.762 0 40 IJAB CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1ccccc1 3416224 NYGCJFAYZAGXSZ-UHFFFAOYSA-N 449.963 4.853 0 40 IJAB O=C(COC(=O)c1ccc2ncsc2c1)NCCC(c1ccccc1)c1ccccc1 3437417 TYQHXJBQIGYBQE-UHFFFAOYSA-N 430.529 4.792 0 40 IJAB CC(C)c1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 4111609 AFJANWBPFDEJLC-VSCPTIONSA-N 446.584 4.533 0 40 IJAB CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 6146157 IMZIVBKGYUZSOJ-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB CCCOc1ccc(CN(CCC)C(=O)Cc2ccc(OC)cc2OC)cc1OCC 8405611 IUQZZPVUIMDARX-UHFFFAOYSA-N 429.557 4.873 0 40 IJAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(Cc3ccc(Cl)cc3)c2=O)cc1 8589214 JLIBFMCEHHTDRB-UHFFFAOYSA-N 446.890 4.668 0 40 IJAB O=C(C[C@@H](NC(=O)C(F)(F)F)c1ccc(Cl)cc1)Nc1nc2ccccc2s1 8925716 MQMRUHPHTSFQPP-CYBMUJFWSA-N 427.835 4.698 0 40 IJAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)c1 9059500 ZVQDJIRONJMZRG-VQTJNVASSA-N 444.457 4.824 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N=C(Nc2ccc(F)c(Cl)c2)S1 9353070 HTDSFEUDORTJRO-HNNXBMFYSA-N 442.299 4.580 0 40 IJAB O=C1Nc2ccccc2[C@@]12Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12 9354863 HYHBZIOSMUDMLX-NFBKMPQASA-N 446.304 4.798 0 40 IJAB O=S(=O)(c1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 9404277 OZTSILBBTXZVOF-NRFANRHFSA-N 441.350 4.989 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N[C@@H]1CCCc2ccccc21 9491422 AUWUSYMJBWNNKW-OAQYLSRUSA-N 444.560 4.872 0 40 IJAB Cc1nc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)c2c(C)c(C)sc2n1 9781872 ROTWPLBFJSFJMA-UHFFFAOYSA-N 427.534 4.559 0 40 IJAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(-c4ccc(Cl)cc4)nn3C)n2)cc1 9951054 AQJSFFKUUNEGQC-UHFFFAOYSA-N 438.944 4.565 0 40 IJAB CN(C)[C@@H](CNC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cccc(F)c1 11603848 YCDSTUDXBRYOGM-QFIPXVFZSA-N 430.483 4.575 0 40 IJAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(CC)CC)c1 11614767 AJTAJVJFVZNPMR-DEOSSOPVSA-N 448.563 4.777 0 40 IJAB COc1ccc2c(c1)N[C@]1(COC3(CCN(Cc4ccccc4OC)CC3)C1)c1cccn1-2 12086179 VZYWTKUTIQSTAY-HHHXNRCGSA-N 445.563 4.570 0 40 IJAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2cccc(Cl)c2)CC1 12324518 JJNHNLJSAXXPCJ-LJQANCHMSA-N 448.748 4.532 0 40 IJAB CN(Cc1ccccc1N1CCCCC1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 12533228 VYGIFSBHFRCSMH-QFIPXVFZSA-N 434.584 4.579 0 40 IJAB CCOc1cc2c(cc1CNC(=O)/C=C/c1ccc(OCc3cccnc3)cc1)O[C@@H](C)C2 12536358 HRIXWGNYNCTGLQ-BLRBJFNZSA-N 444.531 4.712 0 40 IJAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(Sc3ccc(C)cc3C)cc2)s1 12541856 WFRGCIMAKMBSJE-UHFFFAOYSA-N 446.619 4.953 0 40 IJAB Cc1cc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)c(C)c1 12638014 JWQFEIQFAFPYLG-LJQANCHMSA-N 442.610 4.828 0 40 IJAB CCCCN1C(=O)CC[C@H](C(=O)Nc2nc3c(s2)CCCC3)[C@H]1c1ccc(OC)cc1 12691046 JYPQBPJZLVTEED-PGRDOPGGSA-N 441.597 4.749 0 40 IJAB CCCCC(=O)Nc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCCCC3)n2)cc1 12712210 FXYSRYVLVYMBDS-UHFFFAOYSA-N 445.567 4.753 0 40 IJAB CCOc1ccc(-c2nnc(SCCCOc3ccc(Cl)cc3)n2CC(=O)O)cc1 12817586 XSNOIJVMBMMPAZ-UHFFFAOYSA-N 447.944 4.643 0 40 IJAB CCCNC(=O)c1ccccc1NC(=O)c1cc(Br)c(Br)s1 12932481 QIRWGHYMVGJZKO-UHFFFAOYSA-N 446.164 4.665 0 40 IJAB CCOc1ccc(CCNC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OCC 12990259 ATMDRMWYEBAZLR-UHFFFAOYSA-N 438.524 4.640 0 40 IJAB COC(=O)c1cc(OC(=O)CSc2cccc3cccc(Cl)c23)cc(C(=O)OC)c1 13148602 MXQDONLCKWAHAC-UHFFFAOYSA-N 444.892 4.764 0 40 IJAB O=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21 13696209 JWWZZHNHQYGPEN-UHFFFAOYSA-N 436.917 4.544 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)C2CCCCC2)c(C)c1 14414232 FTASDNWGEIANPR-UHFFFAOYSA-N 442.625 4.594 0 40 IJAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2ccc(F)cc2)cc1OC 14738040 CLYNAVLPRXWFRM-IBGZPJMESA-N 440.496 4.661 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 15433799 OMXJFOJFZZGCRP-UHFFFAOYSA-N 448.588 4.891 0 40 IJAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccccc1 16042374 KKIINULLBYYNGX-IZZNHLLZSA-N 449.554 4.638 0 40 IJAB biogenic CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC[C@@H](C)C3)c(O)n2n1 16690034 RPKHDHKQRPZVIK-WBMJQRKESA-N 435.391 4.643 0 40 IJAB O=C(c1ccccc1F)N1CCC(c2nc(-c3ccccn3)ncc2-c2ccncc2)CC1 19347457 OBDRLESTWZGPGV-UHFFFAOYSA-N 439.494 4.760 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)C2CCN(C(C)C)CC2)n1 19525504 IBRHGQGWARFNIF-QHCPKHFHSA-N 435.616 4.665 0 40 IJAB O=C(c1n[nH]c2c1CCC2)N1CCC[C@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1 19687859 WORRQGQJBWBDFL-NRFANRHFSA-N 440.469 4.880 0 40 IJAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1C 19820260 UIDLILVZPDSNLA-ZEQRLZLVSA-N 439.515 4.660 0 40 IJAB Cc1cc(C)c(OCC(=O)Nc2ccc(-c3ccc(CO)o3)cc2)c(Br)c1 20144459 LQUGLBLGNPVAKS-UHFFFAOYSA-N 430.298 4.836 0 40 IJAB c1ccc(-c2nc3sc4c(SCCN5CCOCC5)ncnc4c3c3c2CCC3)cc1 20437277 JLAZTLPNMXTSNF-UHFFFAOYSA-N 448.617 4.820 0 40 IJAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1 23157275 XFNUNEWCEAKEMS-QFIPXVFZSA-N 448.592 4.858 0 40 IJAB COc1ccc(CSc2nnc(SCC(=O)N(C)C3CCC(C)CC3)s2)cc1 23274291 JGHMUYSSKFBDFX-UHFFFAOYSA-N 437.656 4.968 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C)[C@@H](C)C2CC2)cc1OC 24771539 KRAQFNIHJFDFMJ-DUVHGLKDSA-N 431.536 4.827 0 40 IJAB Cc1ccc(OCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c2c1[C@H](C)CC2=O 24778836 KDKMSJDLVCDGAU-QGZVFWFLSA-N 444.535 4.687 0 40 IJAB C[C@@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C2CC2)cc1 30395788 YAJGHNFDTBVWMB-CQSZACIVSA-N 443.341 4.638 0 40 IJAB Cc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 30752317 ASGPQLDFESJYPF-INIZCTEOSA-N 428.941 4.940 0 40 IJAB O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@H]1CS2)c1ccc(Cl)cc1 32597595 IDPAFACLHAHOLN-UGSOOPFHSA-N 429.950 4.692 0 40 IJAB COc1ccc([C@@H]2CCCN2C(=O)[C@H](C)Oc2ccc(Br)cc2)cc1OC 32895152 RDOUIYUCGVVACT-KSSFIOAISA-N 434.330 4.597 0 40 IJAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 35151360 HTGDZVOXQUQEFS-OCKHKDLRSA-N 446.475 4.675 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2C)cc1 44900050 BYXMEAWKQNLLRN-QGZVFWFLSA-N 426.513 4.734 0 40 IJAB COc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4F)cc3)cn2)c1 49421820 GYRWWQSZFUMEJW-UHFFFAOYSA-N 444.466 4.584 0 40 IJAB Cc1cc(C)nc(Nc2ccc(C3CCN(C(=O)c4cc5ccc(F)cc5[nH]4)CC3)nc2)n1 72374284 XTHMQUQJKWJVRE-UHFFFAOYSA-N 444.514 4.872 0 40 IJAB O=c1c(-c2nc(-c3ccccc3Cl)no2)cccn1Cc1noc(C2CCCCC2)n1 77100871 BAQLSOLLSBJREI-UHFFFAOYSA-N 437.887 4.698 0 40 IJAB COc1cccc(C(=O)Nc2cc(Br)ccc2NC2CC2)c1OC(F)F 78968562 DTJPFKNWAUKSRA-UHFFFAOYSA-N 427.245 4.886 0 40 IJAB Cc1ccc(C)c(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C(F)(F)F)c1 95392994 GDLAEAITAMWWLK-UHFFFAOYSA-N 439.235 4.918 0 40 IJAB CCCNc1c(NC(=O)c2ccc(OC)c(Br)c2)c(=O)oc2ccccc12 101095916 MDUDOWOWMUPTOW-UHFFFAOYSA-N 431.286 4.638 0 40 IJAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccccc2C)n1CC 101189413 TZFZERMWAMAQDW-UHFFFAOYSA-N 440.569 4.623 0 40 IJAB C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118916626 FWCXELAAYFYCSR-SDASGKOWSA-N 432.645 4.765 0 40 IJAB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 220754981 DYYWWKKFCDMXMZ-IBGZPJMESA-N 446.956 4.685 0 40 IJAB CSc1cccc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 222381488 FPEMQMKRVZOGGK-UHFFFAOYSA-N 447.409 4.900 0 40 IJAB O=C(CCc1cccc2ccccc12)NCc1nc(-c2cccc(Br)c2)no1 222679647 WSMIHLJSLLFKPF-UHFFFAOYSA-N 436.309 4.901 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223167152 MOKAGCNJZHBDAS-OAQYLSRUSA-N 430.976 4.749 0 40 IJAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl 224181378 AEQMMIOLHFYMSL-IBGZPJMESA-N 437.367 4.624 0 40 IJAB CSc1ccc(S(=O)(=O)NC(C)(C)CC(C)(C)C)cc1C(=O)N1CCCCCC1 224327003 SFOPREHYMQQPTP-UHFFFAOYSA-N 440.675 4.918 0 40 IJAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21 224699390 JLTDNTVQOMZSQG-UHFFFAOYSA-N 434.517 4.579 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 225231991 JREBJNPVJDMPDD-ZWKOTPCHSA-N 448.966 4.970 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C 225497118 UIGDBTADWXWXBR-RUZDIDTESA-N 446.616 4.614 0 40 IJAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccs1 225541249 LJFIMADBOIAEQN-VXKWHMMOSA-N 436.606 4.707 0 40 IJAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)s1 225605103 FJINLIAAOZMQOZ-RTWAWAEBSA-N 440.569 4.592 0 40 IJAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN(C(=O)[C@@H]4C[C@H]5C=C[C@H]4C54CC4)C3)cc2n1 252331384 UMQJNCNCJVZIRZ-BURFUSLBSA-N 444.501 4.619 0 40 IJAB C[C@H](CNc1ncc(C(=O)O)c(CCCc2ccccc2)n1)Oc1ccccc1Cl 257259767 KZWOXHJBHRTRTP-MRXNPFEDSA-N 425.916 4.883 0 40 IJAB CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccc(C)s2)CC1 257310877 UGZOXRXVBOTRHJ-UHFFFAOYSA-N 447.604 4.720 0 40 IJAB O=C1CCCC[C@]2(CN(C(=O)Cc3ccc(-c4ccccc4)cc3)C[C@H]2c2ccccc2)N1 257327569 XBWJVLSSULUQQO-LITSAYRRSA-N 438.571 4.951 0 40 IJAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 408586890 CUEJIBDRNMAYLY-GOSISDBHSA-N 444.597 4.574 0 40 IJAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]2C1 408673529 SQXLVMLLZYJYGE-KBRIMQKVSA-N 430.426 4.883 0 40 IJAB O=C(Nc1ccc2ccccc2c1)c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1 408974888 HZUKSTVPQPJOOH-UHFFFAOYSA-N 444.450 4.836 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(F)cccc1F 409082516 QCHZLGYYQYXUIN-UHFFFAOYSA-N 442.915 4.580 0 40 IJAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)c(C)c1 409180773 RISRSVOUBWZOFO-LICLKQGHSA-N 445.338 4.741 0 40 IJAB O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccccc1OC(=O)c1ccc2c(c1)OCO2 409191066 ZGXPQTDQJZJPPM-WQRHYEAKSA-N 447.830 4.632 0 40 IJAB O=C(NCCc1cc2ccccc2o1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1 606980257 JMVMQDZAULYJRT-QHCPKHFHSA-N 427.504 4.525 0 40 IJAB COc1ccc(-n2cnnc2SCc2nc3ccccc3n2-c2ccc(OC)cc2)cc1 608101307 KTXMTCFKIKVBEI-UHFFFAOYSA-N 443.532 4.916 0 40 IJAB O=C1NC[C@@]2(CCCCCCOc3ccccc31)CCCN(C(=O)c1cccc(F)c1)C2 643589135 OCQTYEMLBMIEGB-AREMUKBSSA-N 438.543 4.821 0 40 IJAB Cc1ccc2c(c1)NC(=O)C[C@@H]1CCN(Cc3cc(-c4ccccc4)no3)C[C@@H]1CCO2 1534646392 JBAVYWBTBMRQJE-SFTDATJTSA-N 431.536 4.899 0 40 IJAB O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cc(Cl)cc(C(F)(F)F)c1 1670288294 HPRVAPRVPNIPID-SFHVURJKSA-N 429.847 4.524 0 40 IJAB CC(C)Oc1ccc(CSc2nc3sc4c(c3c(=O)n2C)CC(C)(C)OC4)cc1 1303373 APLRLZGYWWBPHI-UHFFFAOYSA-N 430.595 4.926 0 40 IJAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1 1332084 MNHNOMUTPYYHDN-HSZRJFAPSA-N 444.441 4.782 0 40 IJAB COc1cc(-c2nc(-c3ccc(NC(=O)c4cccs4)cc3)no2)cc(OC)c1OC 2930996 LLSWLEIQUYTZME-UHFFFAOYSA-N 437.477 4.743 0 40 IJAB COc1ccc(-c2csc(NC(=O)Cc3ccc(Br)cc3)n2)cc1OC 3323816 FXAIEJYAOFZPDS-UHFFFAOYSA-N 433.327 4.771 0 40 IJAB COc1ccc(-c2cc(-c3nnc(COC(=O)[C@H]4C[C@@H]4C)o3)c3ccccc3n2)cc1OC 3387508 DMGFPNFNXGWPFK-YOEHRIQHSA-N 445.475 4.668 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccccc4F)CC3)cccc2c1=O 3477638 RLVNDLIXKDRYLA-UHFFFAOYSA-N 442.490 4.870 0 40 IJAB C[C@@H](Sc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F)C(N)=O 3497087 QBXRWAVIRXLZCM-SNVBAGLBSA-N 426.851 4.572 0 40 IJAB C[C@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1 8710712 IBGJJICYNJMZSN-SJORKVTESA-N 443.478 4.859 0 40 IJAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c(F)c1F 8831078 INIBLCUYYMBYAZ-UHFFFAOYSA-N 449.838 4.642 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)cc1 8844356 XTMZKCNNLUJTPU-UHFFFAOYSA-N 448.548 4.879 0 40 IJAB O=C([C@@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCCC1 8943012 JLRCBSLLNWZVTD-KRWDZBQOSA-N 444.354 4.955 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1csc(Nc2ccc(C)cc2)n1 9244619 PUACBFUEHBCFJA-UHFFFAOYSA-N 430.961 4.928 0 40 IJAB COc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c1 9317210 ZKIMKZJLWAWPCZ-UHFFFAOYSA-N 434.517 4.704 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2cc3ccccc3o2)c1 9438878 HCJYQSGXULHZNG-UHFFFAOYSA-N 436.489 4.803 0 40 IJAB CC(C)n1ncc2c(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc(C3CC3)nc21 9533985 NOMWMVZGDNFLPC-OAQYLSRUSA-N 432.524 4.638 0 40 IJAB CCS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 9707727 VXGYLTIQMMFDFE-UHFFFAOYSA-N 427.909 4.617 0 40 IJAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(Nc3ccc4c(c3)OCCO4)c2c1 9847367 SJOSZQNOICRNNG-UHFFFAOYSA-N 448.500 4.591 0 40 IJAB Cc1cc(C(=O)Nc2ccccc2Br)ccc1NS(=O)(=O)c1ccccc1 10314985 BKQURIKLGZSYHR-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2c(F)cccc2Cl)NC(=O)N1 12619137 SOVUVFDSNSSSOG-MRXNPFEDSA-N 427.785 4.765 0 40 IJAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)c2ccccc2)cc1 12636328 IUHYVXLWFPZRSL-QFIPXVFZSA-N 434.565 4.684 0 40 IJAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1nc(-c2ccccc2)oc1C 12869516 NFEJZJYZQQCNKE-UHFFFAOYSA-N 434.414 4.875 0 40 IJAB O=C(Nc1nc2ccccc2s1)[C@H]1CCCN1C(=O)CCCSc1ccccc1 12934319 CXBWLSZLQCMBMC-GOSISDBHSA-N 425.579 4.798 0 40 IJAB Cc1nc2cc(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)ccc2n1-c1ccccc1 14399736 WFAQJVLJDNQYEA-XMMPIXPASA-N 439.494 4.726 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccccc2I)c1 14831527 GRTQQIQXGGUTJY-UHFFFAOYSA-N 442.684 4.936 0 40 IJAB COc1ccc(-c2csc3c2NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1OC 15106964 RUQZCGSLUDJQIR-HNNXBMFYSA-N 425.506 4.924 0 40 IJAB COc1ccc2c(CC(=O)Nn3cnc4sc(C)c(-c5ccccc5)c4c3=O)coc2c1 15575160 IOBJCDZFKHHOJC-UHFFFAOYSA-N 445.500 4.501 0 40 IJAB O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccccc1Br 16096308 CKJAHXWOPAQNMN-UHFFFAOYSA-N 425.529 4.666 0 40 IJAB CCOc1cc(OCC)cc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1 17096846 IMVITUGSOBDRSX-UHFFFAOYSA-N 430.460 4.537 0 40 IJAB Cc1ccc(C(=O)N2CCCC[C@H]2c2nc(O)c3c(n2)CN(C2CCCCC2)CC3)cc1 19135406 WNSKIRZZVVQTRJ-QHCPKHFHSA-N 434.584 4.549 0 40 IJAB O=C(c1ccccc1F)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1 19347509 CWQRKBHOHCUVLO-HXUWFJFHSA-N 439.494 4.760 0 40 IJAB CCc1ncc(CN2CCC[C@H]2c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)cn1 19703762 ZAUHCGYFTSMSOE-NRFANRHFSA-N 445.489 4.740 0 40 IJAB COc1cccc(OCc2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)o2)c1 19928601 KYZZFEFVMOSZHH-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB CC[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)n1nc(-c2cc(C)ccc2C)ccc1=O 20095448 HPXUAWDJVSPIOX-HXUWFJFHSA-N 425.916 4.779 0 40 IJAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)cc1 20480979 RHXGUJANKXQVMN-JOCHJYFZSA-N 428.598 4.749 0 40 IJAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)oc2ccc(F)cc12 21339048 UKQHOBZSOAZJKX-AWEZNQCLSA-N 430.501 4.553 0 40 IJAB COc1ccc(Cc2nc3c4c(C)c(C)n(-c5cccc(C)c5)c4ncn3n2)cc1OC 21801164 YXHUQNGQXVKEIP-UHFFFAOYSA-N 427.508 4.601 0 40 IJAB O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccccc1Br 22907024 JVRBGGATBLJGSZ-FQEVSTJZSA-N 425.326 4.572 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)cc1 23171086 MYZXJIKHLULXGI-UHFFFAOYSA-N 432.549 4.689 0 40 IJAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2cccc3ncccc23)s1 23341278 SIGYWBHFVLADGV-CYBMUJFWSA-N 437.550 4.958 0 40 IJAB COc1cc(OC)c(C2=CCN(C(=O)CCSc3ccc(F)cc3)CC2)c(OC)c1 26001884 LVYFVCZGSWWLPU-UHFFFAOYSA-N 431.529 4.650 0 40 IJAB C[C@H]1CCCC[C@H]1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 27529338 ALOBGEJPVFZGQT-LKFCYVNXSA-N 443.135 4.627 0 40 IJAB CCn1c(=O)c2ccccc2n2c(CSc3nccn3-c3ccc(C(C)C)cc3)nnc12 29436008 FGEIGTZYXVGFQO-UHFFFAOYSA-N 444.564 4.666 0 40 IJAB O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(Cc2cccs2)CC1 32102499 WAIHJFGJSJYIFM-XMMPIXPASA-N 431.561 4.840 0 40 IJAB COc1ccc2c(c1)CCc1cc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)sc1-2 32739411 PZTZUFJZAACGDW-INIZCTEOSA-N 444.560 4.936 0 40 IJAB Cc1ccc(F)cc1NC(=O)C[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 32899983 BLRZHHDKRGHOCJ-OAQYLSRUSA-N 446.931 4.836 0 40 IJAB O=C(OCc1csc(COc2ccc(Cl)cc2)n1)c1ccc(-n2cccn2)cc1 32908011 YVWGAIIQSLDZSR-UHFFFAOYSA-N 425.897 4.918 0 40 IJAB CC(C)(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(F)cc23)cc1 33249331 KAEXHDKTVZHYLD-UHFFFAOYSA-N 440.540 4.740 0 40 IJAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1 33652013 BNXZTYPJSXEQAJ-UHFFFAOYSA-N 441.771 4.998 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)/C=C/c4ccccc4)cc3)o2)cc1 39767532 QNARMQFWKUYBIO-FRKPEAEDSA-N 440.459 4.649 0 40 IJAB CC[C@H](c1nc2ccccc2c(=O)n1-c1cccc(C)c1C)N1C(=O)c2ccccc2C1=O 44928647 YXCISINANSZAEZ-JOCHJYFZSA-N 437.499 4.750 0 40 IJAB COc1cc(C(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)cc(OC)c1C 58009429 IAJIQUQDCYDALR-UHFFFAOYSA-N 441.478 4.700 0 40 IJAB COc1ccccc1S(=O)(=O)Nc1ccc(Cl)c(Cn2c(C)nc3ccccc32)c1 72275417 ZNBCJHOXHHMIBW-UHFFFAOYSA-N 441.940 4.856 0 40 IJAB COc1cc2c(cc1OC)[C@@H](C)N([C@@H]1CCCN(CC3=Cc4ccccc4OC3)C1)CC2 72342492 NBVUPDJCXYKTGR-AUSIDOKSSA-N 434.580 4.563 0 40 IJAB C[C@H](CNc1nc(-c2ccccc2)nc2nc(-c3ccc(Cl)cc3)oc12)N1CCOCC1 80346000 ICRSVUHABOKZRD-MRXNPFEDSA-N 449.942 4.738 0 40 IJAB C[C@@H](Nc1nc(C(F)(F)F)nc2ccccc12)[C@@H](O)c1ccc(Br)cc1 84139749 LLFFSSSNTUGMHW-MEBBXXQBSA-N 426.236 4.945 0 40 IJAB O=C(COc1ccc2ccccc2c1Br)Nc1ccc(N2CCCC2)cn1 84595033 ITOAQOSJQZWYPF-UHFFFAOYSA-N 426.314 4.615 0 40 IJAB COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@]32C)cc1 102699663 MVXQDENMQVYYIK-SLSDLSHTSA-N 448.906 4.790 0 40 IJAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C1CC1)C(=O)C2 103653634 QLWUJSTWPNBBFO-VBKZILBWSA-N 430.397 4.683 0 40 IJAB CCOc1cccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O 106722034 ZCZSSYMFDWMCBR-YBEGLDIGSA-N 434.311 4.790 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1ccc(C)c(C)c1 219478686 AFHPTPNPWHDIIU-IBGZPJMESA-N 448.588 4.919 0 40 IJAB CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220683484 AZABSQMEGVGDGL-HNNXBMFYSA-N 435.760 4.830 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(C)C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 220749712 WGMGJSVYBNCMAW-IBGZPJMESA-N 438.977 4.655 0 40 IJAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2ccccc2)c1C 223077186 KVVXTXOGFOIQBT-BJKOFHAPSA-N 434.609 4.807 0 40 IJAB COCc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 223919805 GILWOHBBMDNLNO-UHFFFAOYSA-N 444.940 4.564 0 40 IJAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C3CC3)c2C)cc1 223965067 WGLQHYRTSBEICT-ZEQRLZLVSA-N 445.592 4.970 0 40 IJAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1 224078209 AWICTFYLULIYFG-SFHVURJKSA-N 430.589 4.781 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1 224342045 QFEYKOFSJLTQLQ-JOCHJYFZSA-N 430.976 4.786 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 224354304 XFPGRECXCAFSNF-HXUWFJFHSA-N 436.980 4.656 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(C)cc1 225103740 DGPIYODQGXZTLD-QHCPKHFHSA-N 426.626 4.870 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1 225255363 BSKIMQMLGOEVSC-JOCHJYFZSA-N 430.589 4.950 0 40 IJAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(Cl)cc2F)C1 257211118 BXOCVHDQBQLWNC-ZVDOUQERSA-N 426.315 4.983 0 40 IJAB Cc1cc2ccccc2n1CC(=O)N1[C@H]2CC[C@H]1c1c(Nc3cccc(F)c3)n[nH]c1C2 257237843 HILAYDUNSUEADI-UGKGYDQZSA-N 429.499 4.844 0 40 IJAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](c3cc(-c4ccccc4)cc(C)n3)C2)cc1 257323815 WLYFPFCUPRHWRP-NRFANRHFSA-N 449.576 4.584 0 40 IJAB COc1cccc(CN2CCC3(CC2)c2ccccc2N(Cc2ccccc2)S3(=O)=O)c1 306128697 HINHNIHNKKOYTA-UHFFFAOYSA-N 448.588 4.537 0 40 IJAB CCOc1cc(CNc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccccc1OC 408556564 KRCCNSZISAHISU-UHFFFAOYSA-N 436.508 4.732 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3)c(Cl)c2)cc1 408583809 KMRDMHNBXGXQEJ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)O[C@H](C)C(=O)c4ccccc4)CC3=O)cc2)cc1 408661609 XLQLQEVVCWSNRE-CTNGQTDRSA-N 443.499 4.955 0 40 IJAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 408694942 KOVOBVXDZDMMKW-UHFFFAOYSA-N 434.867 4.544 0 40 IJAB O=C(N1CCC[C@@H](c2nnc3n2CCCCC3)C1)C1(c2ccc(Cl)cc2)CCCC1 614236108 NIWVDQIUJGOJIV-GOSISDBHSA-N 426.992 4.876 0 40 IJAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(CO[C@@H]4CCC[C@H](C)C4)c3)CC2=O)cc1 1125571700 QAQUWKMRGRJBHO-MFSJNOQSSA-N 436.552 4.782 0 40 IJAB O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C2(C(=O)O)CCOCC2)CC1 1535631163 QKLQANFRSQWMIH-UHFFFAOYSA-N 435.520 4.529 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Br)cc1 844933 WPRLRLOBHZXBTE-UHFFFAOYSA-N 445.338 4.811 0 40 IJAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 901048 ODPKYFRGIZHQLV-CQSZACIVSA-N 447.482 4.968 0 40 IJAB Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1C 1357285 YQJZCROKXBIAHM-QHCPKHFHSA-N 448.592 4.992 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccncc4)n3C)ccc21 2348782 UZIFLFCKFQLVLS-UHFFFAOYSA-N 442.548 4.736 0 40 IJAB Cc1nc2nc(SCC(=O)Nc3cccc(Cl)c3C)[nH]c2cc1Br 2453129 DBUIKURVQHEBNV-UHFFFAOYSA-N 425.739 4.721 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)N1CCc2ccccc2C1 2635937 XOECTTUYKHLMGD-UHFFFAOYSA-N 444.535 4.750 0 40 IJAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 3225098 ATDGCEQWQOODMR-FPYGCLRLSA-N 443.805 4.571 0 40 IJAB COc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3cccc(Cl)c3)n2)cc1 3282471 WCPWRPLSMFBNNL-BJMVGYQFSA-N 428.897 4.667 0 40 IJAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCCCC1 3316261 UZJSQTJTNLRFSY-UHFFFAOYSA-N 447.482 4.509 0 40 IJAB NC(=O)N[C@@H](CC(=O)Nc1ccc(-c2ccccc2)cc1)c1cccc(Br)c1 3486846 UXTJBVAMMYPTKL-FQEVSTJZSA-N 438.325 4.854 0 40 IJAB O=C(Nc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 3635597 AAZRKNXDXHQTKN-UHFFFAOYSA-N 437.908 4.941 0 40 IJAB CCc1ccc(O[C@@](NC(=O)Nc2ccc(F)c(Cl)c2)(C(=O)OC)C(F)(F)F)cc1 4208112 XWEBATFWBNDGLR-SFHVURJKSA-N 448.800 4.674 0 40 IJAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)Nc1ccccc1 8769728 ODJQSIGYYRCSBF-UHFFFAOYSA-N 438.531 4.579 0 40 IJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 8810838 HLEPTMCLPXAVFO-UHFFFAOYSA-N 436.867 4.980 0 40 IJAB COC(=O)c1ccccc1NC(=O)c1nc(SCc2ccccc2F)ncc1Cl 8916253 RITQMQUBPLSXOW-UHFFFAOYSA-N 431.876 4.600 0 40 IJAB Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4Cl)nc3c1[C@H]2c1cccnc1 8974109 GPWHLIBHCBBXHB-IBGZPJMESA-N 427.851 4.831 0 40 IJAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCc1cccs1)c1ccc(Cl)cc1 9073174 SLHGTHPHJDBWSG-HNNXBMFYSA-N 431.970 4.847 0 40 IJAB CC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1 9226225 NFLHAHSWMVHQKY-UHFFFAOYSA-N 431.359 4.734 0 40 IJAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccn2)N1c1nc2ccc(F)cc2s1 9234852 AFVQANWGHAAOOB-LJQANCHMSA-N 429.432 4.687 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(C)ccc1C)S2 9239613 OBTIDEVKRCBFPP-FGZHOGPDSA-N 435.597 4.808 0 40 IJAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1C 9328169 PQMGDMGTQSLPKO-UHFFFAOYSA-N 431.945 4.730 0 40 IJAB COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)c4ccco4)nc3N2)cc1 9344681 NMAKJCSTXJIZLA-RBUKOAKNSA-N 449.898 4.932 0 40 IJAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCCC3)cc21 9435459 WFEHKXFPDQGALI-UHFFFAOYSA-N 442.556 4.600 0 40 IJAB Cc1c(N/C=C(\Cl)P(=O)(OC(C)C)OC(C)C)c(=O)n(-c2ccccc2)n1C 9510853 ZXIAJGWUECUQLI-SFQUDFHCSA-N 427.869 4.977 0 40 IJAB Cc1cc2nc(C)c(CCC(=O)N3CCc4sccc4[C@@H]3c3cccs3)c(C)n2n1 9647864 DWOXDHZDHIHVQY-HSZRJFAPSA-N 436.606 4.884 0 40 IJAB O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2 9962567 CSAZYWPGQZEBOQ-UHFFFAOYSA-N 449.513 4.524 0 40 IJAB CCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1 9971694 JZTGHLXVXVHQQE-UHFFFAOYSA-N 433.532 4.591 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc1 10045151 CSBBPTQAOOFPEW-UHFFFAOYSA-N 434.536 4.953 0 40 IJAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 10111884 SCLKKDUWUGDAJQ-MRXNPFEDSA-N 437.005 4.589 0 40 IJAB COc1ccc(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)c(OC)c1 12249676 DRRUPUJJHURWQS-UHFFFAOYSA-N 449.488 4.544 0 40 IJAB CC(C)(C)c1cc(CCC(=O)NCc2cccnc2-n2ccnc2)cc(C(C)(C)C)c1O 12520425 HHXFAGLWSUUAQB-UHFFFAOYSA-N 434.584 4.817 0 40 IJAB Cc1oc2nc(SCC(=O)Nc3ccccc3)nc(NC(=O)c3ccccc3)c2c1C 12741639 WBXXNKRJZDEFBQ-UHFFFAOYSA-N 432.505 4.823 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cc(C)cc(C)c1 12869418 UGTRDVBLDRPNSB-LJQANCHMSA-N 442.610 4.909 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 13141685 PMHKQBYCXMKQCU-UHFFFAOYSA-N 446.894 4.692 0 40 IJAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ncc(Cc2ccccc2)s1 14245489 HRAJHXXOJNMRKJ-AWEZNQCLSA-N 429.542 4.572 0 40 IJAB COc1cc([C@@H]2CC(=O)Nc3sc(C(=O)Nc4ccc(F)cc4)c(C)c32)ccc1O 15106698 TTZCXIHUEVXJTA-HNNXBMFYSA-N 426.469 4.636 0 40 IJAB COc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OC(=O)c1ccccc1 15945248 UOAPLSIBJCUZMP-PEBXRYMYSA-N 448.544 4.955 0 40 IJAB CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1 16884601 SPTBNHUHADUCQT-UHFFFAOYSA-N 430.504 4.507 0 40 IJAB COc1ccc(C)cc1CC(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1 19133017 OPDWTPMNCSKBIJ-HNNXBMFYSA-N 431.458 4.847 0 40 IJAB CCOc1ncccc1C(=O)N1CCC(c2noc3nc(CC)cc(C(F)(F)F)c23)CC1 19522087 HWSBFVVIGATBLP-UHFFFAOYSA-N 448.445 4.618 0 40 IJAB Cc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCCN2Cc2ccc(OC(C)C)cc2)n1 19752100 IGQIOMDCQDSOJY-RUZDIDTESA-N 444.579 4.839 0 40 IJAB Cc1cc(C)nc(SCC(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)n1 21369912 AERQALSIBJNWPL-JOCHJYFZSA-N 440.496 4.676 0 40 IJAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 24974633 KKXPEMKFKWYIIZ-QGZVFWFLSA-N 448.013 4.637 0 40 IJAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(OCc2ccccc2)cc1 32126382 JIGLTRLVLIJUMX-UHFFFAOYSA-N 445.544 4.964 0 40 IJAB COc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc(Cl)c1OCCC(C)C 32772900 BULFKJRHWUOPAN-ZDUSSCGKSA-N 432.904 4.745 0 40 IJAB CC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1/C=C/c1ccccc1 35684038 KZSCFDQRYVBJBE-LVWMNBHTSA-N 445.544 4.526 0 40 IJAB Cc1ccc(NC(=O)CCn2c(=O)cc(C(F)(F)F)c3cn(CC(C)C)nc32)cc1C 36621617 IBMHVEMNNOTHGY-UHFFFAOYSA-N 434.462 4.518 0 40 IJAB CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 36705405 DEFJDHZBSGJKJR-UHFFFAOYSA-N 447.491 4.798 0 40 IJAB Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)CC1 39752939 JTBAVLSEKCIBRL-UHFFFAOYSA-N 433.596 4.908 0 40 IJAB Cc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Br)c(C)c1Cl 42783070 KJOYVFBUHXAXBU-RYUDHWBXSA-N 448.741 4.561 0 40 IJAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)CC[C@@H]2Cc3ccccc3NC2=O)cc1 48331568 IXRLAMBQGIJWAC-HSZRJFAPSA-N 441.575 4.623 0 40 IJAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)N1CCCc2ccccc21 57425395 QEHAFTXUPDJMPD-UHFFFAOYSA-N 447.585 4.578 0 40 IJAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1Cl 58161247 RQMRJSFVRKQMEB-XMMPIXPASA-N 435.955 4.851 0 40 IJAB COCCN(CCOC)c1ccc(C)cc1C(=O)Nc1ccc(Oc2cccnc2)c(C)c1 72289519 AZBAYRWFOAZQGM-UHFFFAOYSA-N 449.551 4.842 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@H]([C@H]3CC(=O)c4c(ccc5ccccc45)O3)C2)[nH]n1 72342301 SXURTZARCXLYLX-HTAPYJJXSA-N 431.536 4.747 0 40 IJAB CCn1cc(CN2CC[C@H](c3cc(CCOc4ccc(C(F)(F)F)cc4)[nH]n3)C2)c(C)n1 72371599 STIDTHZDJSFBBP-KRWDZBQOSA-N 447.505 4.564 0 40 IJAB CN1C(=O)CSC12CCN(C(=O)c1sc(-c3ccccc3)nc1-c1ccccc1)CC2 96007081 GZHPWLVGLARSGF-UHFFFAOYSA-N 449.601 4.615 0 40 IJAB CCCc1ccc([C@@H](NC(=O)c2c[nH]n3c2nc(=O)c2ccccc23)c2cccs2)cc1 103333736 CEKLYTRPYSNCQQ-JOCHJYFZSA-N 442.544 4.709 0 40 IJAB Cc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 219625209 UQDFBHRZNGZBGI-IBGZPJMESA-N 430.614 4.716 0 40 IJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220249864 MTUUSYOOAVSISY-LLVKDONJSA-N 435.760 4.748 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220571628 WDFJEVXPUABCEW-GOSISDBHSA-N 428.476 4.506 0 40 IJAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220697818 YETBBYIEFZCDON-SGTLLEGYSA-N 447.359 4.555 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1 222500483 QARSCPNOWBEECG-WMZHIEFXSA-N 442.625 4.818 0 40 IJAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnc(-c3ccc(Cl)cc3)nc2)CC1 222607589 QOLABOCPGUXQDU-UHFFFAOYSA-N 427.335 4.721 0 40 IJAB Cc1cccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1C 222821674 OYDLDHYESGBMSH-GOSISDBHSA-N 430.976 4.668 0 40 IJAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl 223609702 DIAFWXXYJKMNKQ-VQTJNVASSA-N 447.391 4.534 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 223720315 ROJDSLXPPJHLTG-QGZVFWFLSA-N 431.001 4.908 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 224304564 LQYIYFHUDHLMFE-LJQANCHMSA-N 442.575 4.692 0 40 IJAB CN(Cc1ccc(C(=O)NCCC2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 224416522 SRNBNTMIEJYYRX-UHFFFAOYSA-N 428.598 4.598 0 40 IJAB Oc1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(F)c1 224612033 KVLXWIXOLQHLIQ-GOTSBHOMSA-N 430.508 4.894 0 40 IJAB CCOC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1C 225687512 SPJNLURNUCABON-IBGZPJMESA-N 428.554 4.769 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225699456 OVEYNUMUHKYPCB-IBGZPJMESA-N 437.367 4.704 0 40 IJAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCCCC3)n2)C1 226011153 MMFZMBLYYFILOO-ZIAGYGMSSA-N 429.556 4.987 0 40 IJAB O=C(COc1ncnc2ccccc12)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257284530 PDAZNECBZFNHCB-OAQYLSRUSA-N 448.910 4.605 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc4ccccc34)C2)c(C)c1 408554922 VNYLJQKSNWWJPW-OAQYLSRUSA-N 436.577 4.804 0 40 IJAB CSc1nc(N2CCCC2)c2cc(C(=O)N[C@H](C)CCc3ccccc3)sc2n1 408625162 XAYVUTOTJOEFEZ-OAHLLOKOSA-N 426.611 4.765 0 40 IJAB COc1ccc(C)cc1NC(=O)c1cc2c(N3CCCCC3)nc(SC)nc2s1 408635660 GVAOVPKTFKGIHX-UHFFFAOYSA-N 428.583 4.973 0 40 IJAB CCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408637803 AFCDVEHEWHUKFA-KRWDZBQOSA-N 428.916 4.679 0 40 IJAB COc1cccc(C(=O)[C@H](CC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408679458 FFEWXXCQWHODCC-DEOSSOPVSA-N 436.529 4.610 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)o2)cc1 409008195 WHPGSBAKOFTXRN-UHFFFAOYSA-N 448.342 4.759 0 40 IJAB CCOc1cc(C)c(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1C(C)C 409208310 CAZIVCIXSXAVAF-WBRURWICSA-N 444.597 4.954 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1O[C@H](C)CC 409212027 PENMEAQTSAQIRE-PYLYDXJYSA-N 435.542 4.641 0 40 IJAB COc1ccc([C@@H](NC(=O)COc2ccccc2OCC(F)(F)F)c2ccccc2)cc1 589854999 CZFJTCJERDFPHS-QHCPKHFHSA-N 445.437 4.921 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 1115837613 PPWXFLBNKWZVSW-UHFFFAOYSA-N 448.885 4.991 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccc(F)cc2)c1C 676529 CKINZFBPRQYAGM-UHFFFAOYSA-N 430.432 4.626 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2cc(Br)ccc2Br)cc1 683077 SHSATVJXICSECI-UHFFFAOYSA-N 427.092 4.641 0 40 IJAB CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(I)cc1 948628 GUXWVQDSDWIEMK-UHFFFAOYSA-N 448.260 4.768 0 40 IJAB Cc1sc2nc(C(C)C)n3c(SCC(=O)NCCc4ccccc4)nnc3c2c1C 1336238 TXFIWCBTBCEMRE-UHFFFAOYSA-N 439.610 4.530 0 40 IJAB C[C@@]1([C@]2(C)CC2(Br)Br)CC1(Br)Br 1581458 OKYNZMPCUWWTQM-WDSKDSINSA-N 425.784 4.779 0 40 IJAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCCCC1 2098485 GWHMHHGEEABDRO-DHLKQENFSA-N 447.966 4.839 0 40 IJAB biogenic Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCCc1ccccc1 2424446 RFLRCDBQTVDYME-UHFFFAOYSA-N 442.544 4.632 0 40 IJAB COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)cc1 2454007 CTSBJABQQOTULN-UHFFFAOYSA-N 436.924 4.966 0 40 IJAB CCOc1ccc(NC(=O)CN2C(=O)C(c3ccc(C)cc3)=NC23CCCCCC3)cc1 2712965 UICCRBWAWYGHRK-UHFFFAOYSA-N 433.552 4.714 0 40 IJAB COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(Cl)c2)c1 3254050 RJNZBCCKXRDOAX-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 3275311 BAUQLWQUTUOIAX-INIZCTEOSA-N 433.891 4.706 0 40 IJAB CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 3354861 FEUXDRAQMMBUAS-UHFFFAOYSA-N 444.940 4.816 0 40 IJAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cccnc1 3486970 NRRWFCGTRQLRRL-SFHVURJKSA-N 429.549 4.607 0 40 IJAB CCCN(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc([C@H](C)CC)cc1 3504186 VEIORJIZEUPHPL-OAHLLOKOSA-N 429.991 4.643 0 40 IJAB CCOc1ccc(NC(=O)[C@H](C)n2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 8847227 MNUVOSPVYKLZMH-AWEZNQCLSA-N 437.496 4.863 0 40 IJAB Cc1cc(=O)c(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)nn1-c1ccccc1Cl 8883371 WZDMLLOTPYXDSU-UHFFFAOYSA-N 440.233 4.701 0 40 IJAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)c(O)c1 9064725 KAFMVMGPEDMVII-UHFFFAOYSA-N 447.516 4.953 0 40 IJAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCN(CC)CC)cc1 9328304 ZAUBUZYSDYHERA-DEOSSOPVSA-N 448.563 4.696 0 40 IJAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)s2)cc1 9365419 YTUOWDUCCNCWDP-UHFFFAOYSA-N 442.566 4.537 0 40 IJAB Cc1c(CCC(=O)NCC(c2ccccc2)c2ccccc2)c(=O)oc2cc(O)ccc12 9451879 JUZGYMGPYVCESO-UHFFFAOYSA-N 427.500 4.688 0 40 IJAB CCc1ccccc1Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCCO3)s1 9476821 JFOGPAGQWQXLHI-UHFFFAOYSA-N 442.566 4.736 0 40 IJAB CCOc1ccc(Nc2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)s2)cc1 9613567 XWZIZKOHSXZUGC-IBGZPJMESA-N 440.594 4.966 0 40 IJAB C[C@H](Nc1ccc(N2CCOCC2)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9632302 OUXZFKBEHRUNLE-INIZCTEOSA-N 432.549 4.661 0 40 IJAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1 9694955 VHCQIHILIKREOE-INIZCTEOSA-N 428.941 4.773 0 40 IJAB COc1ccc(-c2csc(NC(=O)c3cccc(N4CCCC4=O)c3)n2)cc1Cl 9943326 RYNUIPMNIDKLII-UHFFFAOYSA-N 427.913 4.851 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3 10274486 SUBUPHFFKZIIDF-INIZCTEOSA-N 447.601 4.681 0 40 IJAB CO[C@@H]1CCC[C@@H](C(=O)N(Cc2ccccc2)Cc2nc(C)ncc2-c2ccccn2)C1 12089189 CDIOBOIXETZOBJ-FGZHOGPDSA-N 430.552 4.581 0 40 IJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N2CCCCS2(=O)=O)c1 12194544 OCTAHBVRYGGANU-UHFFFAOYSA-N 432.851 4.541 0 40 IJAB Cc1scc(C(=O)NCc2ccc(-c3nc(N(C)C)ncc3-c3ccccn3)cc2)c1C 12222934 SWYBBARRIDSGRA-UHFFFAOYSA-N 443.576 4.880 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccccc3OC)c3ccccc3C2=O)cc1 12311944 XTBKYIFBMNJXCC-PGMHBOJBSA-N 442.471 4.512 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1 12495741 FALBYCYKJSGSAN-UHFFFAOYSA-N 443.576 4.930 0 40 IJAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(SCc3cn4ccccc4n3)cc2)cc1 12519860 XFCSWCAMIJPEQD-UHFFFAOYSA-N 444.560 4.646 0 40 IJAB CCCCCCn1nc(C(=O)Nc2nc3ccccc3n2CCC)c2ccccc2c1=O 12546226 ZNWYOYZVDHNHOX-UHFFFAOYSA-N 431.540 4.989 0 40 IJAB Cc1cc(C)cc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 12637296 CXCLNRUWIDOYJO-FQEVSTJZSA-N 440.594 4.663 0 40 IJAB COc1cc(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OC(F)F 12895958 BYZYFOACXIJLHA-UHFFFAOYSA-N 443.372 4.997 0 40 IJAB O=C(c1csc2c1CCCC2)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 13020543 PLJTXMQGGARDJH-UHFFFAOYSA-N 429.545 4.706 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 13102787 KWYYTAXZNAYOCL-UHFFFAOYSA-N 429.473 4.563 0 40 IJAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3C)nc2s1 13564815 KAUAISCWCKCVEX-UHFFFAOYSA-N 439.562 4.701 0 40 IJAB Cc1ccc(Cn2c(S[C@H](C(=O)N(C)C)c3ccccc3)nc3ccccc3c2=O)cc1 14229184 NZMQDYPUERTQNQ-QHCPKHFHSA-N 443.572 4.675 0 40 IJAB COc1ccccc1OCCC(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 14245423 YIEBWRKRQMEZDJ-RUZDIDTESA-N 438.451 4.954 0 40 IJAB COc1ccc([C@@H](CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)N2CCCCC2)cc1 15924976 UHMSDRVAWHLXFT-JOCHJYFZSA-N 430.976 4.849 0 40 IJAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccccc4)cc2)N3)C1 15947126 MJQSOSKWWBMWEP-NRFANRHFSA-N 433.533 4.774 0 40 IJAB COc1cc2c(cc1NS(=O)(=O)c1ccc3c(c1)OCCCO3)oc1ccccc12 16130218 JIPOPWGSLJNHQN-UHFFFAOYSA-N 425.462 4.557 0 40 IJAB O=C(C1[C@H]2CCCC[C@@H]12)N1CCc2nc(-c3ccncc3)nc(Oc3ccc(F)cc3)c2C1 19336064 OQBUHISLWBRKTB-DETIRCLXSA-N 444.510 4.791 0 40 IJAB CNc1ncc(CN2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)cn1 19452113 MTXJGVROQDNRBK-CQSZACIVSA-N 434.466 4.576 0 40 IJAB Cc1ccc(C2(C(=O)N(C)Cc3cc(N(C)C)nc([C@@H]4CCCCN4)n3)CCCCC2)cc1 19709879 YMQIKUHGNQRXFG-QHCPKHFHSA-N 449.643 4.526 0 40 IJAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Cl)cc1 20023668 BZEPBLIEJWLNNS-KRWDZBQOSA-N 449.016 4.761 0 40 IJAB CCc1nn2c(C)c(C(=O)Nc3ccc(C)c(C)c3)nnc2c1-c1ccc(OC)c(OC)c1 20797640 RALZNNSYTDGARZ-UHFFFAOYSA-N 445.523 4.548 0 40 IJAB O=C(C[C@@H]1Sc2ccccc2NC1=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 22527673 NYVQHPFTYZUGRQ-WFGTWIFRSA-N 440.568 4.903 0 40 IJAB O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(Br)o1 22907893 OEYUHZQHWNPSJJ-MRXNPFEDSA-N 431.355 4.633 0 40 IJAB COc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2SCc2csc(C)n2)cc1 24752708 XQQSAGWGMONOLS-CQSZACIVSA-N 442.562 4.936 0 40 IJAB O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1 25085698 APYUZVOWBPZXBM-UHFFFAOYSA-N 444.466 4.624 0 40 IJAB COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4O)CC3)c3ccccc3n2)cc1 26526751 DTDQNGJVSRTXHG-UHFFFAOYSA-N 439.515 4.578 0 40 IJAB CCN(CC)[C@@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccccc1Cl 28288947 IVSHRILGUQHHHH-SFHVURJKSA-N 433.335 4.913 0 40 IJAB CCOc1ccc(S(=O)(=O)N(Cc2coc(-c3cccs3)n2)Cc2ccco2)cc1 32957823 LDTGKNOITZFNEG-UHFFFAOYSA-N 444.534 4.786 0 40 IJAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CCCN1C(=O)c1cccs1 32996042 NWHLLDMOIVPJPA-NFBKMPQASA-N 443.572 4.782 0 40 IJAB CC(C)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S 35039914 CQLRITTZAHTJLA-DISPHTKASA-N 446.506 4.555 0 40 IJAB COc1cccc(Cn2cnc3c4cc(F)ccc4n(Cc4ccccc4F)c3c2=O)c1 35400438 YKXKXIZDBYARCO-UHFFFAOYSA-N 431.442 4.735 0 40 IJAB CCOc1ccc([C@@H]2C(C(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)=C(C)Nc3ncnn32)cc1 36067940 STFDJZNEOSYWML-UQHZHQPPSA-N 438.572 4.970 0 40 IJAB COCCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1 38757022 UBSWFULLFNKPCW-UHFFFAOYSA-N 441.380 4.632 0 40 IJAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 38855052 COLQUEFURQWWHC-LJQANCHMSA-N 427.976 4.577 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)N[C@H](C)c2ccc(F)cc2)cc1 44170467 HCISKCKMAAHMBS-OAHLLOKOSA-N 432.542 4.512 0 40 IJAB CN(Cc1ccccc1C(F)(F)F)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 58618324 NWGSNKOFLJWOCP-LJQANCHMSA-N 446.494 4.767 0 40 IJAB CCCc1cc(-c2nc(C)c(-c3nn4c(C(F)(F)Cl)nnc4s3)s2)ccn1 61718517 ZORVQOBVRWQGCR-UHFFFAOYSA-N 426.905 4.920 0 40 IJAB CC(C)c1noc(CN2CCC([C@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 69877250 ZXMCTXVACPEDRA-OAQYLSRUSA-N 425.577 4.882 0 40 IJAB CC(C)CNC(=O)c1ccc(NC(=O)N2CCC[C@H]2C[C@@H](O)c2ccccc2)cc1Cl 72309870 UNBJLCGNFYZGSO-SIKLNZKXSA-N 443.975 4.846 0 40 IJAB COc1ccc2oc([C@H](C)NC(=O)N3CCO[C@H](c4ccc(F)c(F)c4)C3)c(C)c2c1 78605405 GOYXUYISJTYMJY-QKKBWIMNSA-N 430.451 4.872 0 40 IJAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)Nc1ccc(Cn2cncn2)cc1 79485633 HIOSRYCEIXYSEN-LJQANCHMSA-N 445.350 4.784 0 40 IJAB CN1CCCN(C(=O)c2cc(-c3csc(-c4ccc(F)cc4)n3)n3ccccc23)CC1 96088187 GBGZIIPHXDRCKW-UHFFFAOYSA-N 434.540 4.647 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 113940231 KMOUEERCDHOKFE-HUUCEWRRSA-N 443.396 4.642 0 40 IJAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(Cl)c(Cl)c1 199411012 UWYKATMOHYLPJS-UHFFFAOYSA-N 436.295 4.723 0 40 IJAB CCSc1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220441121 IJYUNUBJYGAMKO-GFCCVEGCSA-N 447.409 4.899 0 40 IJAB CCc1ccc(N(CCCC(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 222645182 KYHVYQOKWUICKP-UHFFFAOYSA-N 429.369 4.741 0 40 IJAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1 222766314 CXVKSYVILQKYIZ-OAHLLOKOSA-N 437.367 4.659 0 40 IJAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 222991489 AKRUNRGAUQQYJU-FCHUYYIVSA-N 435.549 4.901 0 40 IJAB O=C(Nc1c(Cl)cccc1Cl)c1cn2c3c(cc(Br)cc3c1=O)CC2 223100349 CZSFMBFIVBPIPP-UHFFFAOYSA-N 438.108 4.879 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1 223405722 UBKYLFWOJPXPJE-OAQYLSRUSA-N 430.589 4.948 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 223612882 CFFMWPVOZATTLS-OAQYLSRUSA-N 430.976 4.613 0 40 IJAB CCc1ccc(OCCNC(=O)C2CCN(Cc3cccc(Cl)c3Cl)CC2)cc1 224541405 WIOZVSFYSZGFLM-UHFFFAOYSA-N 435.395 4.963 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(C)c(C)c1 224627426 YKKVZHCMHKIAIO-VWLOTQADSA-N 436.596 4.591 0 40 IJAB CCC1(CC)C[C@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2OC)c2ccccc2O1 224662885 CSGLPYBNNLMNNU-LLLGYDHXSA-N 425.525 4.924 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)c(C)c1 225125299 ITLWIUFGWWCHTR-JOCHJYFZSA-N 430.976 4.669 0 40 IJAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cccc2ccccc12 225445524 TVQKDPRIZKZKMF-XMMPIXPASA-N 432.564 4.595 0 40 IJAB COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@H](C)C(=O)NC(C)C)c1 225659719 ZRJODFHCRSHNLA-HXUWFJFHSA-N 438.612 4.867 0 40 IJAB CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)cc1C(=O)OC 225773299 JMEMQYVCESRDCP-GOSISDBHSA-N 425.525 4.646 0 40 IJAB COc1ccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1CN1CCCCC1 257220009 DJEOBWBSBFSRTO-CMLYAFSASA-N 428.617 4.842 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1Cl 408618623 KOKNGQIOZGYRIS-UHFFFAOYSA-N 444.940 4.845 0 40 IJAB O=C(O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 409138905 JOGGUJKKSKCPSC-OVCLIPMQSA-N 438.288 4.693 0 40 IJAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O 409356244 GEKMRMPKEOJIMR-UUYOSTAYSA-N 448.544 4.925 0 40 IJAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(F)c(F)c1)c1cn(CC(C)C)c3cccc(c13)N2 524734442 FITJVTSKRZPUPC-JOCHJYFZSA-N 435.474 4.776 0 40 IJAB CCc1noc(-c2ccc(C)c(NC(=O)c3nccnc3-c3nc4ccccc4s3)c2)n1 530952023 IYPMHIVVGHWJPT-UHFFFAOYSA-N 442.504 4.926 0 40 IJAB O=C(O)COc1ccc(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 725240984 PGZATRCGAPHQHU-UHFFFAOYSA-N 431.488 4.621 0 40 IJAB COc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccccc3OC)C3CCCC3)cc2c1 880133 ABRVFAOFEVOOQG-UHFFFAOYSA-N 437.565 4.687 0 40 IJAB COc1ccc(-c2cc3ccc(O[C@H](C(=O)O)c4ccccc4)cc3oc2=O)cc1OC 1237899 XSZKMZQVBQEGOM-QHCPKHFHSA-N 432.428 4.682 0 40 IJAB NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(C(=O)c2ccccc2)cc1 1516023 AGIGPTJIMYODJC-RWEWTDSWSA-N 447.288 4.758 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1C[C@H]1CCCO1 2402217 JQEWUWOAXKKJFY-BEFAXECRSA-N 430.287 4.824 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2Cc2ccco2)c1 2446248 PUWWDSCHKWQYOT-UHFFFAOYSA-N 434.521 4.634 0 40 IJAB CCCCNc1nc(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc12 2941541 JQKUHAJSIDAVEF-UHFFFAOYSA-N 425.945 4.795 0 40 IJAB Cc1sc2nc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n(-c3ccccc3)c(=O)c2c1C 3291780 CWRHYEULZIIYNA-RDTXWAMCSA-N 441.622 4.851 0 40 IJAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1OCC 4070699 RTUKTTSJECEUKY-FYWRMAATSA-N 425.525 4.804 0 40 IJAB CCCCC1CCC(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)CC1 4671410 CDCNUTNNEGTDTL-AFMYVXGZSA-N 426.022 4.852 0 40 IJAB CC(C)Cn1c(SCC(=O)N2CCSc3ccccc32)nnc1-c1ccccc1F 8651361 CLQOAKPNQKVZLG-UHFFFAOYSA-N 442.585 4.971 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(Cl)ccc2Cl)c1 8685559 MRQCULSXSMBXKR-UHFFFAOYSA-N 435.760 4.930 0 40 IJAB COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(OC)c(OC)c2)c1 8791549 SRFZIHCTMYOIIB-UHFFFAOYSA-N 431.444 4.738 0 40 IJAB biogenic Cc1ccccc1OCC(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3ccccc3o2)c1 9064892 FJHOPXHYKMRJKA-UHFFFAOYSA-N 447.516 4.709 0 40 IJAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C/c2cccs2)ccc1Cl 9097095 KIWPSNWFHZGVBL-PKNBQFBNSA-N 448.953 4.863 0 40 IJAB Cc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)c(C)c1 9202548 DFZGFZGPQSOTFZ-QGZVFWFLSA-N 427.456 4.532 0 40 IJAB O=C1CN(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)c2ccccc2N1 9254146 YMIRQLCTDXGUDM-UHFFFAOYSA-N 444.491 4.513 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(s2)C[C@H](C)CC3)cc1 9354776 LPTQPNVWSSLZNH-OAHLLOKOSA-N 441.578 4.629 0 40 IJAB Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1c[nH]c2ccccc12 9382278 WDRPLICCQUXGAW-UHFFFAOYSA-N 431.443 4.713 0 40 IJAB Cc1ccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1NC(=O)c1ccco1 9477700 ILZUAJBMUDYRKX-UHFFFAOYSA-N 428.492 4.573 0 40 IJAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1 9507432 CJHZUBWNEJRQRC-UHFFFAOYSA-N 434.439 4.571 0 40 IJAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc2ccc(Cl)cc2[nH]1 9796137 KQJHXVLXAPOCHH-UHFFFAOYSA-N 447.973 4.859 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)CCc3ccccc3)ccc2C)cc1 10358257 INEUJLXYLGMOJD-FQEVSTJZSA-N 436.577 4.855 0 40 IJAB Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)n1 12563589 YNEQSPPFHVHREO-UHFFFAOYSA-N 434.546 4.600 0 40 IJAB Cc1cccc(Oc2ccc(NC(=O)CNC(=O)c3ccc(Br)o3)cc2)c1 12633376 BFQNQBPNCHWEON-UHFFFAOYSA-N 429.270 4.511 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 12792626 MHYGKZZBOAWBQI-UHFFFAOYSA-N 433.291 4.973 0 40 IJAB CCc1ccc(-c2nnc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]2)cc1 13114226 XPDHYKWUTYSNKR-UHFFFAOYSA-N 432.553 4.567 0 40 IJAB CCCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccoc1C 13512292 YMHVKKPOZNHWHJ-UHFFFAOYSA-N 435.347 4.750 0 40 IJAB Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 13671206 UEDLTOJXHBQALU-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 14785289 QIRZUDSAGPNMPA-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB Cc1ccc([C@]2(O)CC[C@H]3CN(Cc4ccc(OCc5ccccc5F)cc4)C[C@H]32)nc1 19216009 JSDLTBKFNOMEHD-WBWMCNGVSA-N 432.539 4.838 0 40 IJAB CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccn2)C1 19447270 WCBBTPHNDHUWID-MUUNZHRXSA-N 441.575 4.596 0 40 IJAB CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 19641760 YTTQBINDFOXQJF-XIRDDKMYSA-N 444.597 4.541 0 40 IJAB COCCNC(=O)c1sc2ncccc2c1[C@@H]1CCN(C/C(C)=C/c2ccccc2)C1 19702139 JLXLZPABCYCXJY-PHKMIBKXSA-N 435.593 4.565 0 40 IJAB COCc1ccc(OC)c(CN2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)c1 19704371 QBBVFPHABMHCRO-GOSISDBHSA-N 441.959 4.787 0 40 IJAB O=C(c1cnccn1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 20969267 ZJKXTTLCZJGEBS-ZDUSSCGKSA-N 435.336 4.733 0 40 IJAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 21305779 PAGNKCBMLVXVDG-UHFFFAOYSA-N 435.332 4.975 0 40 IJAB CCOc1ccc(CCNc2ncccc2C(=O)Nc2cccc(OC)c2)cc1OCC 22072094 UZVICFSKGPBNBH-UHFFFAOYSA-N 435.524 4.795 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1C 22535428 XGYXTEWXMAIKOQ-NRFANRHFSA-N 442.625 4.813 0 40 IJAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1c(C)[nH]c2ccccc12 24566447 IRJZEWUXTKDRKS-UHFFFAOYSA-N 443.503 4.927 0 40 IJAB COCCCn1c(SCc2coc(-c3ccc(F)cc3)n2)nc2ccccc2c1=O 25219802 QELFLNCKMYDKNX-UHFFFAOYSA-N 425.485 4.519 0 40 IJAB COc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1cccc(Cl)c1 27526440 DELYKWPHFZSFOO-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(S)n3-c3ccccc3)cc2)c(C)c1 32099715 COZCPXXZEUABAL-UHFFFAOYSA-N 436.562 4.641 0 40 IJAB CC(C)c1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3-c1nc3ccccc3s1)C(=O)N2 32100382 KEMSYQAHGAHVIS-QHCPKHFHSA-N 429.505 4.835 0 40 IJAB COc1cc2sc(NC(=O)c3ccc(OC)c(Br)c3)nc2cc1Cl 32126960 JUXPNCDKDGGXEY-UHFFFAOYSA-N 427.707 4.982 0 40 IJAB COc1ccc(C)cc1-c1csc(NC(=O)c2ccccc2OCc2noc(C)n2)n1 32880035 ALHYDKOZTFYZJR-UHFFFAOYSA-N 436.493 4.650 0 40 IJAB CCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)NCc1cccs1 33778275 LPSNRLUAJWDSNZ-NRFANRHFSA-N 446.576 4.685 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 57487529 QDDAORZUMQZERD-UHFFFAOYSA-N 425.510 4.626 0 40 IJAB Cc1cc(F)ccc1-n1c(SCC(=O)N(C)c2ccccc2)nc2ccsc2c1=O 57488854 DJWCCMOYSJIIMW-UHFFFAOYSA-N 439.537 4.650 0 40 IJAB COc1cc(C)ccc1Oc1ccc(NC(=O)N[C@H]2CCN(Cc3ccccc3)C2)cn1 58216501 IHQKWWROJCGXAZ-NRFANRHFSA-N 432.524 4.587 0 40 IJAB CC(=O)Nc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1 67290001 TXPRVNILYUVICO-UHFFFAOYSA-N 445.548 4.702 0 40 IJAB CSc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)cc1 67293089 ITUVRFRCEUTAAC-JUZPYSENSA-N 428.941 4.949 0 40 IJAB CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2cccnc2)CC1 72345203 XBLWIONSGSYPJW-UHFFFAOYSA-N 431.555 4.849 0 40 IJAB CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)CCCOc2cccc(F)c2)C1 72352252 VJDVFMIJEBCGHM-MRXNPFEDSA-N 440.540 4.575 0 40 IJAB COc1ccc([C@H]2CCN(C(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)C2)cc1 83943976 JEXYKSNKTBDUGT-NRFANRHFSA-N 448.588 4.890 0 40 IJAB O=c1nc(SCC[S@@](=O)c2ccccc2)[nH]c2scc(-c3ccc(F)cc3)c12 84558683 WAYLOTLLJNHBQG-NDEPHWFRSA-N 430.551 4.691 0 40 IJAB CC1=C(c2ccccc2)[C@@]2(C)[C@@H]3C=C[C@@H]([C@H]12)n1c(=O)n([C@@H]2C[C@@H]4CC[C@]2(C)C4(C)C)c(=O)n13 104293618 HJIBMEMUSZKZAV-FZDNEQSGSA-N 443.591 4.974 0 40 IJAB Cc1cccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1C 113940618 VAVICBDHZTYLMR-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(C)cc1 216411386 AHTLPPDIKUCQKD-UHFFFAOYSA-N 449.349 4.906 0 40 IJAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 223035399 FZDIWKFFUTYWSU-IBGZPJMESA-N 429.904 4.523 0 40 IJAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 223136031 YEJOQQNCRUEFKZ-JOCHJYFZSA-N 442.625 4.651 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1cccc(Cl)c1 223269242 BPBHLATZAURISH-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CCCC[C@H](CC)CNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 223543744 VLILPHPKSDWYNB-NRFANRHFSA-N 430.614 4.831 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 223676112 QQXJXCLSUFUDIE-QHCPKHFHSA-N 440.653 4.993 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(F)cc1 225187832 PRTHANKAHBUMPO-JOCHJYFZSA-N 430.589 4.701 0 40 IJAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 239402954 RIPKCRCUFJSKKD-KWLALQDESA-N 442.552 4.707 0 40 IJAB endogenous,in-man O=C(N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1)C1(c2ccccc2F)CCCC1 257208959 BOHDFHBDDWFSHW-NRFANRHFSA-N 432.539 4.903 0 40 IJAB CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@H](c2ccn(C(C)(C)C)n2)[C@@H]1c1cccc(F)c1 257238559 HLORRHJBTJMMCD-NEWSRXKRSA-N 431.508 4.696 0 40 IJAB O=C(Nc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408597600 VKRLSLJRXKZSTP-LJQANCHMSA-N 449.359 4.522 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cc(Cl)cc(Cl)c1 408702714 NXGBETQCIFMJFD-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB CC1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 408703777 GZYACTMKJWYQQC-HSZRJFAPSA-N 428.985 4.986 0 40 IJAB CCC[C@@H](C)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 409268113 YESQCRNGVYFKMD-MRXNPFEDSA-N 442.503 4.514 0 40 IJAB Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)N1CCCN2c3ccccc3C[C@H]2C1 569531536 ATAIYPVTYBZDQP-QHCPKHFHSA-N 446.595 4.536 0 40 IJAB COc1ccccc1OCC(=O)N1CCCCCCCCN(C(C)=O)c2ccccc2C1 643553206 CCYYZFGYVVXNRY-UHFFFAOYSA-N 438.568 4.810 0 40 IJAB O=C(N[C@@H](Cc1cccc(Br)c1)CC1CC1)c1cc(O)nc2ccccc12 1529321926 ADNGTJMJCRLNEM-QGZVFWFLSA-N 425.326 4.844 0 40 IJAB O=C1O[C@@]2(CCCN(C(=O)c3cc4c(Cl)cccc4[nH]3)CC2)CN1Cc1ccccc1 1848355857 NNKZUCACBGOBFP-XMMPIXPASA-N 437.927 4.839 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 665571 ZRICBAITOFOJSC-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccccc1Cl 786234 LXTHVVKKFZVTCB-UHFFFAOYSA-N 438.940 4.932 0 40 IJAB CCOC(=O)c1cnc(SC)nc1Sc1ccccc1NC(=O)c1ccc(F)cc1 1399181 LVHUQAOUNGJYFT-UHFFFAOYSA-N 443.525 4.918 0 40 IJAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O 1416747 BUUVJFCPCZFVDU-QGMBQPNBSA-N 437.876 4.741 0 40 IJAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCC(C)C)c(Cl)c3N2)cc1 2306786 FKDYYKLGUBCKAU-UONOGXRCSA-N 430.858 4.591 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(F)c2)cc1 2405407 OZXPRVDVVZGQEG-UHFFFAOYSA-N 438.484 4.630 0 40 IJAB CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2434156 HJFSCZPWWMHGED-FOIQADDNSA-N 441.936 4.893 0 40 IJAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)C2=O 2645730 KBSLWMSCKFTXJD-UHFFFAOYSA-N 441.915 4.572 0 40 IJAB CCOC(=O)c1sc2nc(CSc3ccc(Br)cc3)[nH]c(=O)c2c1C 3251663 GBJGHFAEFRZOFW-UHFFFAOYSA-N 439.356 4.525 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@H]1CCSc2ccccc21 8825986 CUBUDIISXNTEJV-HKUYNNGSSA-N 447.398 4.557 0 40 IJAB CS(=O)(=O)N1N=C(c2cccs2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9129507 QLCXKXNKRZXDGY-NRFANRHFSA-N 448.573 4.712 0 40 IJAB Cc1ccc(C)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)c1 9179423 WEQXGVCDAKUWFO-KRWDZBQOSA-N 442.968 4.821 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1F 9295655 ZAAHMQJVLYIZSE-UHFFFAOYSA-N 434.496 4.818 0 40 IJAB CCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc1 9432020 OFSPTIZNBJFQIP-BEFAXECRSA-N 431.558 4.520 0 40 IJAB CCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9435339 RIRJCIVIVNAHQY-UHFFFAOYSA-N 448.947 4.637 0 40 IJAB Cc1ccc(Nc2nc(COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)cs2)cc1 9465538 JUTDEHCXFKHQQS-UHFFFAOYSA-N 438.477 4.548 0 40 IJAB COc1cccc(NC(=O)COc2ccc(C(=O)N(C)Cc3ccccc3Cl)cc2)c1 9504150 XEEFBBGJHDBWKU-UHFFFAOYSA-N 438.911 4.638 0 40 IJAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cccs5)nc4c32)cc1 9584045 HWBBRGBNHGKZNV-IBGZPJMESA-N 428.473 4.853 0 40 IJAB Cc1nnc2ccc(-c3cccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 9829196 NLXPVWQMIJTQDP-LBPRGKRZSA-N 442.306 4.813 0 40 IJAB COc1cc2ncc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)c2cc1OC 9969524 HZAXWHNBLVIJLR-UHFFFAOYSA-N 434.517 4.697 0 40 IJAB O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 10037293 UXOWOKILYRPQNP-HXUWFJFHSA-N 444.622 4.599 0 40 IJAB O=C(COc1ccccc1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 10276366 CJXWLSUELZVYHH-UHFFFAOYSA-N 438.409 4.971 0 40 IJAB Cc1sc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c(C(N)=O)c1C 12137665 PMGRVHAQRMZXJQ-UHFFFAOYSA-N 439.375 4.904 0 40 IJAB COC(=O)c1ccc([C@H]2Oc3ccc(OC)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12197032 YDAYZMPDKSUZAB-UKILVPOCSA-N 444.487 4.733 0 40 IJAB CC1(C)Cc2c(sc(NC(=O)c3cc(Cl)ccc3Cl)c2C(N)=O)C(C)(C)N1 12378182 LKILMFFUPYLZEX-UHFFFAOYSA-N 426.369 4.566 0 40 IJAB CCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12411837 CSASVGCVSIKPNN-VWLOTQADSA-N 448.519 4.704 0 40 IJAB CC[C@@H](NC(=O)CSc1nnc(Nc2ccccc2OC)s1)c1ccc(C)cc1 12607835 FIJNNUFPDTYOFP-MRXNPFEDSA-N 428.583 4.958 0 40 IJAB COc1cc(CCNS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)ccc1OC(F)F 12751596 GQECGCFXNFAQFU-UHFFFAOYSA-N 441.540 4.732 0 40 IJAB COc1cc(NC(=O)c2ccco2)c(C(=O)NCCc2ccc(C(C)C)cc2)cc1OC 12779652 VWSQVSVYQMMVGG-UHFFFAOYSA-N 436.508 4.645 0 40 IJAB COc1ccc2c(COC(=O)c3ccc4c(c3)nc(C)n4-c3ccccc3)cc(=O)oc2c1 13148900 CDGIROCTIVGKHW-UHFFFAOYSA-N 440.455 4.806 0 40 IJAB COc1ccc(CN(C)C(=O)c2sc(COc3ccc(C)cc3)nc2C)c(OC)c1 14247765 KDABXDBVWAKWNX-UHFFFAOYSA-N 426.538 4.628 0 40 IJAB CC1(C)[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]1C(=O)NCc1ccc(Cl)cc1 16577249 RKIOXTJPYYSHCE-XLIONFOSSA-N 433.379 4.978 0 40 IJAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Br)c2)cc1 16610370 YTMKPSVBGRAXPB-LBPRGKRZSA-N 437.359 4.762 0 40 IJAB CCOc1ccccc1NC(=O)CCc1csc(NC(=O)Nc2ccc(OC)cc2)n1 16849132 MUTRWDVDYXKXJF-UHFFFAOYSA-N 440.525 4.766 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)c1 16890814 FBCAZPYKRVTKSV-UHFFFAOYSA-N 436.924 4.983 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc(C)c1Cl 17099218 HCCAUOSYDYQFMJ-UHFFFAOYSA-N 434.879 4.775 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)cc1 17917561 CUHFIOLKGWJEPO-UHFFFAOYSA-N 442.968 4.746 0 40 IJAB CCCOc1ccc([C@@H](C)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1OCCC 18108811 VLFUWHRPWORCQQ-ZHRRBRCNSA-N 442.581 4.945 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)COc1ccc(-c3ccccc3)cc1Cl)CC2 19061293 TXGTUDBJHBQFKM-UHFFFAOYSA-N 437.923 4.988 0 40 IJAB COc1ccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccccc4OC)C[C@H]23)cc1 19557761 BEQCGLVCFSICDZ-TWJOJJKGSA-N 448.607 4.711 0 40 IJAB Cc1sc2nc(Cc3ccccc3)n(C3CCN(C(=O)CC(C)C)CC3)c(=O)c2c1C 19561276 QEBNSNLGFMDQOM-UHFFFAOYSA-N 437.609 4.875 0 40 IJAB CCc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)o1 19687462 AGRRTNOAQCSJOX-GOSISDBHSA-N 439.947 4.699 0 40 IJAB O=C(CCn1ncc2ccccc21)N1CCC(c2ccc(Cc3ccc(F)cc3)cn2)CC1 19690338 ZBSKYPRGLPZJDG-UHFFFAOYSA-N 442.538 4.958 0 40 IJAB COc1ccc(CCN2CCO[C@H](c3nccnc3-c3cccc(C(F)(F)F)c3)C2)cc1 19693257 OGOOBRICVIEVDL-NRFANRHFSA-N 443.469 4.787 0 40 IJAB COc1cc(CN2CC[C@@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)ccc1OC(C)C 19704653 YCFGAOLUNMUEAW-LJQANCHMSA-N 439.531 4.913 0 40 IJAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl 20719567 BJIHKOOOSACTBT-LJQANCHMSA-N 445.306 4.683 0 40 IJAB CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(Cc4ccc(OC)cc4)nc32)cc1 21801405 UPKYHEGCVGSGPG-UHFFFAOYSA-N 427.508 4.683 0 40 IJAB COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1 22112408 AKBMEMGMSRICDF-UHFFFAOYSA-N 425.341 4.887 0 40 IJAB O=C(CSc1cccc2cccc(Cl)c12)NCc1ccccc1CN1CCOCC1 23882565 NCCNWPHQWXBDGH-UHFFFAOYSA-N 440.996 4.734 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(Cc5cccs5)CC4)cc3)o2)cc1 23968516 SWOMKZUZACSGGF-UHFFFAOYSA-N 444.560 4.732 0 40 IJAB O=C(c1c[nH]c2ccc(Br)cc12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 25050127 WVPYQRXOFAFDKO-GOSISDBHSA-N 427.298 4.679 0 40 IJAB O=C(Nc1cccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1)[C@H]1CCCO1 25509231 JIDQZFKZVVUPQR-WIYYLYMNSA-N 438.574 4.715 0 40 IJAB Cn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3c(F)cccc3F)cc21 28049210 UHJKYHDNFKGMGE-UHFFFAOYSA-N 431.508 4.832 0 40 IJAB CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2Cl)CC3)CC1 29511650 GOHMYTGPGDGMQP-MNDPQUGUSA-N 445.950 4.679 0 40 IJAB COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H](C)Oc3ccccc3OC)n2)cc1 32622964 DKPJNBPFJVTTGE-MRXNPFEDSA-N 445.475 4.827 0 40 IJAB Cc1ccc(NC(=O)c2ccc(-n3cc(Br)cn3)cc2)c(Br)c1 32809950 UEJBQAMGRNZWSA-UHFFFAOYSA-N 435.119 4.958 0 40 IJAB CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4C)c3n2)cn1 36614314 HLTNZZUKXKPUDM-UHFFFAOYSA-N 431.443 4.654 0 40 IJAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2)cc1 40159987 BNRGLWLBENLDJW-UHFFFAOYSA-N 443.503 4.949 0 40 IJAB O=C(CSc1cc(NCc2ccccc2Cl)ncn1)NCc1ccc(Cl)cc1 49006728 FZSGNTAEAPUSQT-UHFFFAOYSA-N 433.364 4.804 0 40 IJAB Cc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(F)cc4)cc3)cn2)c1 49422204 YMMYFUGDDMXGDJ-UHFFFAOYSA-N 428.467 4.884 0 40 IJAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1 61719085 JHSLJMIOAZAZRA-OAHLLOKOSA-N 439.489 4.613 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@@H]3c2nnc(-c3ccccc3)o2)cc1Cl 71889612 OYPXSTVSISVBSV-GOSISDBHSA-N 443.956 4.657 0 40 IJAB Cc1cc(C)n(-c2ccc([C@@H](C)NC(=O)Cc3cn4cc(Cl)cc(Cl)c4n3)cc2)n1 78879202 KMSYLYYJDWQUGB-OAHLLOKOSA-N 442.350 4.864 0 40 IJAB COc1cccc(-c2nc(C(=O)O[C@@H](CCc3ccccc3)c3nccn3C)c(C)[nH]2)c1 95450782 XBFCEFOGJIJEJF-NRFANRHFSA-N 430.508 4.658 0 40 IJAB CCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 102719174 KRQORUMZGUNJPE-YTFSRNRJSA-N 432.907 4.954 0 40 IJAB CC[C@H](Oc1cccc2ccccc12)C(=O)N[C@@H](CC)c1ccc(S(C)(=O)=O)cc1 219341371 VBKUXAAFCILFMK-VXKWHMMOSA-N 425.550 4.668 0 40 IJAB CCOc1c(OC)cc(Br)cc1[C@H]1[C@H](c2ccccn2)N=C2S[C@@H](C)CN21 222576406 GPHKNJOHIUJAFB-IGNZVWTISA-N 448.386 4.841 0 40 IJAB Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1S(=O)(=O)Nc1ccccc1 222849200 QTQOBZBAFFOMHB-UHFFFAOYSA-N 430.529 4.879 0 40 IJAB COc1cc(C)c(S(=O)(=O)NCCSCc2ccccc2Cl)cc1C(C)C 223085371 SEEOLNUVCGDVGM-UHFFFAOYSA-N 428.019 4.992 0 40 IJAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1 223108434 IZEHDJKHLBGDGU-LJQANCHMSA-N 439.408 4.780 0 40 IJAB O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223353652 KWJXZHTXSDYTAU-NDEPHWFRSA-N 449.554 4.711 0 40 IJAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223470373 GFWZUOHKHWUBOZ-XZOQPEGZSA-N 429.524 4.579 0 40 IJAB CC(C)c1ccc(-c2noc(CNS(=O)(=O)c3cc(Cl)ccc3Cl)n2)cc1 223586745 NZUJONAULSAPML-UHFFFAOYSA-N 426.325 4.645 0 40 IJAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 223817367 OJURLUMIXFEVNU-JOCHJYFZSA-N 448.579 4.922 0 40 IJAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(Cl)cc2Cl)c1 223864167 NXUSRTUWXMYGGZ-NDENLUEZSA-N 429.303 4.982 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccc(C)cc1 224127345 VGQRVYOIFXEVJJ-UHFFFAOYSA-N 434.511 4.684 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(C)cc1 224269567 YILMWCHCAJFSGX-OAQYLSRUSA-N 433.017 4.825 0 40 IJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 224560883 VURUJZWICYMSQZ-INIZCTEOSA-N 444.940 4.855 0 40 IJAB COC(=O)c1cc2cc(NC(=O)CCc3ncc(-c4ccc(OC)cc4)o3)ccc2s1 224854489 SMPJKIAZRHHKGT-UHFFFAOYSA-N 436.489 4.923 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1 225194295 WOUWUFJBOLFFCY-FQEVSTJZSA-N 437.367 4.706 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225205639 DELISPHJXZGADN-CVEARBPZSA-N 437.367 4.704 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225714203 ITLYZRYNNOAJJR-NRFANRHFSA-N 430.976 4.668 0 40 IJAB O=C(c1ccc(-n2cccn2)nc1)N1CCC[C@@H](c2cccc(Oc3cccc(F)c3)n2)C1 257286676 PMNIHTPQTWPHGP-LJQANCHMSA-N 443.482 4.614 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260926648 JDQGYSMXQJCODH-YADARESESA-N 442.625 4.604 0 40 IJAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2C)c(C)c1 408547617 KARMQIWQMAVHDY-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB CCOC(=O)N[C@H](CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1)c1ccccc1 408976625 BIFQQFHOHFBVRV-GOSISDBHSA-N 425.510 4.635 0 40 IJAB CCOc1cc2nn(-c3ccc(Br)c(C)c3C)nc2c(Br)c1N 575414792 JIKSWSUUWFCMSC-UHFFFAOYSA-N 440.139 4.543 0 40 IJAB O=S(=O)(N[C@@H](c1cccs1)C1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1 585149432 RSJYWTLGAVQMOS-MRXNPFEDSA-N 439.908 4.867 0 40 IJAB Cc1sc2nc(SCCOc3cc(F)cc(Br)c3)nc(N)c2c1C 1652598321 RKIHDYZRWXUNNS-UHFFFAOYSA-N 428.352 4.963 0 40 IJAB Cc1ccc(NC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 885043 NLJZZPPDEXZRGO-NRFANRHFSA-N 435.593 4.831 0 40 IJAB O=S(=O)(c1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)N1CCCCC1 901057 UPLVGBMNWVZRCW-UHFFFAOYSA-N 449.985 4.857 0 40 IJAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C3CCCCC3)cc2c1 925702 NOLLPVCCZODKLC-UHFFFAOYSA-N 442.567 4.531 0 40 IJAB CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Sc1ccc(OC)cc1 1392050 XFKJVDPTSGHOSC-UHFFFAOYSA-N 435.427 4.894 0 40 IJAB CCOC(=O)C1=C(N)Oc2ccc3cc(Br)ccc3c2[C@H]1c1ccc(F)cc1 2154083 NAYSCBMQWMBQLQ-GOSISDBHSA-N 442.284 4.999 0 40 IJAB CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2406322 XXBDBVVWEIRXMO-JTSKRJEESA-N 435.545 4.856 0 40 IJAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1ccc(Cl)cn1 2621818 HSUSHIOKFZSEIX-UHFFFAOYSA-N 439.924 4.910 0 40 IJAB CCc1ccc(Cl)c(CC)c1NC(=O)CCCSc1nnnn1-c1ccccc1 3342160 YPPJJBCZDAXSRW-UHFFFAOYSA-N 429.977 4.952 0 40 IJAB Cc1cc(I)ccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1 3354113 WSMTVMLPFMZQJF-RUDMXATFSA-N 429.204 4.853 0 40 IJAB CC(=O)OC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4104851 MBYFFXYPNVJEFW-CAQMSIDYSA-N 432.601 4.811 0 40 IJAB biogenic,in-vitro CCCNC(=S)N1CCN(c2nc(C3CCCCC3)nc3sc(C)c(C)c23)CC1 4882340 MDOTXEZMRBLIIQ-UHFFFAOYSA-N 431.675 4.762 0 40 IJAB COCCn1c(SCCCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3 8639752 BJAPFPTXUNXHNX-UHFFFAOYSA-N 448.635 4.800 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1cc(Cl)ccc1C)S2 9239560 SAOWBFHCLXGKMQ-RTBURBONSA-N 427.961 4.590 0 40 IJAB CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9309599 ZPNSOLOXSDYRGJ-ZEQRLZLVSA-N 439.544 4.916 0 40 IJAB CC(=O)Nc1nc(CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cs1 9502703 MWVXBQJOWDXUDF-UHFFFAOYSA-N 425.539 4.602 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C 9869862 IUVLKQPMXVTEFU-UHFFFAOYSA-N 444.583 4.927 0 40 IJAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2cccc(Cl)c2)CC1 11409153 KJYHHONVSBCSLK-UHFFFAOYSA-N 430.335 4.930 0 40 IJAB O=C(Nc1ccc(Br)cn1)c1ccn(COc2cccc(Cl)c2Cl)n1 12428403 OFQQYHFWZNMEFH-UHFFFAOYSA-N 442.100 4.636 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccccc3Cl)cc12 12705924 JWXFIQPVUKJOPI-UHFFFAOYSA-N 440.975 4.784 0 40 IJAB COc1ccc([C@@H]2[C@H](C(=O)NCCC(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC 12766917 JHAPTVLKEOWTNI-PXDATVDWSA-N 438.568 4.659 0 40 IJAB COc1ccc(CN[C@H](C)c2nc(=O)c3c(-c4cccs4)csc3[nH]2)cc1OC 12795583 RSKZMIHIBXQZJU-GFCCVEGCSA-N 427.551 4.581 0 40 IJAB Cc1ccc(C2=NCC(=O)N(CC(=O)NC3CCCCC3)c3sc4c(c32)CCCC4)cc1 12833988 MAFHOVJRXFUBGR-UHFFFAOYSA-N 449.620 4.568 0 40 IJAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1 12868791 YXDVSCANVOYJOO-NRFANRHFSA-N 436.581 4.766 0 40 IJAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(SC(F)(F)F)cc3)n2)C[C@H](C)O1 12908465 JNMDDXKSLRDQQS-RYUDHWBXSA-N 431.505 4.617 0 40 IJAB COc1ccc2nc(N(Cc3ccccc3)C(=O)[C@H]3CC(=O)N(C4CCCC4)C3)sc2c1 13040847 JELXZWFNYYGJKK-SFHVURJKSA-N 449.576 4.629 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccccc2)cc1 13502357 MRKNEWDCQZFGCP-VWLOTQADSA-N 443.547 4.927 0 40 IJAB COc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC 13995391 CGMDXAGZHFDYGH-RNODOKPDSA-N 427.501 4.500 0 40 IJAB CCCCOc1cccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2OC)c1 14291308 KVMZFSPDEBODPV-UHFFFAOYSA-N 437.525 4.601 0 40 IJAB COc1ccc(CN2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1 15707246 UKDYWHGUFMSTMQ-FQEVSTJZSA-N 439.878 4.560 0 40 IJAB biogenic,in-vitro CC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C 16741487 SUHFVXFJDANRMY-LJQANCHMSA-N 448.475 4.958 0 40 IJAB CCOc1ccc(NC(=O)Cn2nc(C3CCCCC3)n(-n3cccc3)c2=S)cc1 16807154 XUWAZQGVXMZCMY-UHFFFAOYSA-N 425.558 4.612 0 40 IJAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(F)cc3s2)cc1 16915184 OCJFBMYLGGCGRX-UHFFFAOYSA-N 447.557 4.641 0 40 IJAB Cc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 17135955 IXZIIQYWOPVIOP-UHFFFAOYSA-N 430.533 4.766 0 40 IJAB CC(C)(C)c1ccc(O)c(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c1 17361028 RABJVBVTSCEUTG-UHFFFAOYSA-N 439.562 4.828 0 40 IJAB CCc1onc(C)c1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 19521102 GZBOMNDGQTUUEG-OWCLPIDISA-N 449.546 4.582 0 40 IJAB CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)c4ccc(OC)s4)C3)noc2n1 19521993 QKKQOTMQYMBZDM-LLVKDONJSA-N 439.459 4.894 0 40 IJAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 19929225 CALFTUXGFALCRD-UHFFFAOYSA-N 437.308 4.733 0 40 IJAB COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc(Cl)cc2)C12CCCCC2 20745322 VANOQAHJZDNYOG-JOCHJYFZSA-N 440.971 4.545 0 40 IJAB Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1 21576820 QPZRZZAKWVHVDU-UHFFFAOYSA-N 439.515 4.956 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)NC3CC3)cc2)o1 22193090 FREOSFADIYKZCT-UHFFFAOYSA-N 426.476 4.585 0 40 IJAB Cc1nnc(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)n1C1CCCCC1 23079127 BTFALMQPIGYDHR-UHFFFAOYSA-N 436.585 4.886 0 40 IJAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(Br)cc1 23172629 LNLRITFPEBAJOF-UHFFFAOYSA-N 437.340 4.564 0 40 IJAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N(Cc1ccccc1)Cc1ccccc1 24777112 CUDFISGZRKQPPZ-UHFFFAOYSA-N 425.532 4.632 0 40 IJAB COCc1c(C(=O)OCC(=O)N2CC[C@H](C)Sc3ccccc32)oc2ccccc12 24853858 LVZCMQMLNQDDQX-HNNXBMFYSA-N 425.506 4.654 0 40 IJAB Cc1cccc2c(=O)n(CCCC(=O)N[C@H](Cc3ccccc3)c3ccccc3)cnc12 25285257 ZJTOTIDBQKZJMM-XMMPIXPASA-N 425.532 4.585 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccsc2c1=O 27818730 YZNHEKYCTRBESP-UHFFFAOYSA-N 447.891 4.881 0 40 IJAB Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@H]2C(=O)Nc1ccc(Br)cc1 32094976 RRFSKSZUQASPAW-INIZCTEOSA-N 443.276 4.932 0 40 IJAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)cc1OC 32115424 DMCIOBQKYSPVSU-UHFFFAOYSA-N 449.960 4.613 0 40 IJAB COc1cc2sc(NC(=O)c3ccccc3I)nc2cc1Cl 32127235 ISVAWQSRGMXBIF-UHFFFAOYSA-N 444.681 4.815 0 40 IJAB C[C@H](OC(=O)/C=C/c1ccc(OCc2ccccn2)cc1)C(=O)N1CCCc2ccccc21 32936276 KJKQFAKAFDNOIJ-YFIXDKARSA-N 442.515 4.585 0 40 IJAB CCOC(=O)c1ccc2nc(-c3cccc(Cl)c3)cc(OCC(=O)NC(C)C)c2c1 32985846 UNMHAMDEBNAHRO-UHFFFAOYSA-N 426.900 4.635 0 40 IJAB O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1 33502767 XBVMFRYDFFKJIT-NTEUORMPSA-N 427.334 4.521 0 40 IJAB CC(C)n1cc2c(C(F)F)cc(=O)n(CCC(=O)Nc3ccc(F)c(Cl)c3)c2n1 36621381 XPNFLAQRXCDASH-UHFFFAOYSA-N 426.826 4.538 0 40 IJAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccc(C)c(F)c2)cc1 38654135 SZJXGWWZVWBCAK-UHFFFAOYSA-N 440.544 4.581 0 40 IJAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 38831741 CHDRZUZNGPDPNY-UHFFFAOYSA-N 439.603 4.771 0 40 IJAB CC(C)N(C[C@@H]1CCCN(C(=O)/C=C/c2nc3ccccc3o2)C1)C(=O)OC(C)(C)C 40152740 KNCYZHXFOINTTM-QFQMRYFISA-N 427.545 4.725 0 40 IJAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F)c1ccccc1 57487504 CWQSAFFUVJMRHC-UHFFFAOYSA-N 439.537 4.732 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2ccc(OC3CCCC3)c(OC)c2)N2CCCC2)cc1 69982138 HRDCDIBZRHUSLK-HSZRJFAPSA-N 438.568 4.592 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCCc1nc2ccccc2n1C(F)F 72283653 TZGLPAHDYUQCOV-OUKQBFOZSA-N 435.478 4.606 0 40 IJAB Cc1cc(C)nc(Nc2ccc(C3CCN(C(=O)c4ccc5c(c4)C[C@@H](C)O5)CC3)nc2)n1 72374239 JJBIODFAWJJLPG-GOSISDBHSA-N 443.551 4.575 0 40 IJAB COC(=O)C[C@@H](c1cccnc1)c1oc(CSc2ccc(C(C)C)cc2)cc(=O)c1O 96114914 RHWNVIGDLOYQQU-FQEVSTJZSA-N 439.533 4.851 0 40 IJAB biogenic COc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl 100076130 WIERCMHDCXKINJ-GASCZTMLSA-N 447.318 4.934 0 40 IJAB COc1cc(Br)cc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(F)cc1F 101353005 NXKPVIIEHCVCSV-ACJLOTCBSA-N 425.229 4.506 0 40 IJAB CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)s1 102335158 ITZYXHBHKCGWKW-QAMTZSDWSA-N 426.538 4.809 0 40 IJAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 102639972 XXQCUJZVTCHZED-XWIAVFTESA-N 426.900 4.527 0 40 IJAB COc1ccc(CN2C(=O)/C(=C\Nc3cccc(C(C)=O)c3)c3ccccc3C2=O)cc1 103370754 LBMAZEZCGUXICT-IWIPYMOSSA-N 426.472 4.533 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222503830 KIAJQDFMYRAWEP-QGZVFWFLSA-N 433.332 4.624 0 40 IJAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(Cc4ccccc4Cl)C3)n2)cc1 222596992 GSAOYEWUKMDUAY-FQEVSTJZSA-N 438.959 4.569 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3c(Cl)cccc3Cl)ccc21 223116413 LQGXRWRPTVJNSO-UHFFFAOYSA-N 440.352 4.973 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(OC(C)C)cc2)cc1 223169206 QXKKRBVLXOTWAN-HAHDFKILSA-N 434.561 4.931 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223259622 BONJHQNGWCEPMZ-GJZUVCINSA-N 428.576 4.784 0 40 IJAB CCOc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 223973237 DYDGIECVLOBULL-UHFFFAOYSA-N 430.913 4.792 0 40 IJAB Cc1ccc(SCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 224486328 YZNQDMCVXKFIRJ-OAQYLSRUSA-N 426.626 4.709 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cccc(Cl)c1Cl)S(C)(=O)=O 224900615 KHPKKCNHYPFDMS-OAHLLOKOSA-N 437.433 4.872 0 40 IJAB O=C(COc1cccc(F)c1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257228322 FTJXHFBFTIJSLU-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3)CO4)CCOCC2)c1 257273473 NGSNCZLWSVXMSF-VWLOTQADSA-N 449.591 4.581 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1 408670216 YRWHTVVXNCYKQY-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB CSc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408703867 USVOJEYVYVQXIQ-UHFFFAOYSA-N 439.002 4.879 0 40 IJAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409226214 PUXLIUZJURSGSP-WOJGMQOQSA-N 446.322 4.767 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSC(C)(C)C)ccc1Cl 409410318 MIHQCGMTFQRGJY-UHFFFAOYSA-N 441.018 4.711 0 40 IJAB COC(=O)CC[C@H]1C(=O)N(c2ccc(F)cc2)C1=C1C=C[C](OCc2ccccc2)C=C1 1560407544 QHGMCOTZLFLNGC-HSZRJFAPSA-N 432.471 4.871 0 40 IJAB Cc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c1C 2037949726 VSQNWSOGRBLQAY-UHFFFAOYSA-N 448.607 4.790 0 40 IJAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2ccccc2C)c1C 778376 OHVFDZOMONPPGN-UHFFFAOYSA-N 438.505 4.665 0 40 IJAB Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 883188 POKFRZABODWERS-UHFFFAOYSA-N 434.609 4.749 0 40 IJAB Cc1ccc(C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1C 2887463 DPXSJLDYXQTKJG-UHFFFAOYSA-N 427.456 4.559 0 40 IJAB Cc1ccc2c(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)cc(=O)oc2c1 3366858 UIUWBXVWRZSAFS-MRXNPFEDSA-N 439.562 4.893 0 40 IJAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 3504359 OIZKWHRWFHNTBJ-GOSISDBHSA-N 444.560 4.652 0 40 IJAB CCOCCCNC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 4160789 YYFBWDAULMDBCY-UHFFFAOYSA-N 429.630 4.581 0 40 IJAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 6578126 AXFTUHAZCXHICJ-HSZRJFAPSA-N 442.471 4.654 0 40 IJAB CCC(CC)C(=O)Nc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)cc3)s2)cc1 8782399 LYNFXMFFZFDSDQ-UHFFFAOYSA-N 438.553 4.765 0 40 IJAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1 8845297 PENJESNWZMGDDB-VWLOTQADSA-N 449.551 4.933 0 40 IJAB C[C@H]1Cc2ccccc2N1C(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8851947 FRZHZBGIOXDZGL-AWEZNQCLSA-N 441.553 4.533 0 40 IJAB COc1ccc(Br)cc1-c1nc(COC(=O)c2cccnc2Cl)cs1 8880842 OZKZTKXNULOZKA-UHFFFAOYSA-N 439.718 4.987 0 40 IJAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Oc2ccccc2)c(C)c1 8895810 DBMRLGYGWVJAHI-UHFFFAOYSA-N 431.521 4.802 0 40 IJAB COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(F)ccc21 9077352 UDZVPGVZBHXBSN-QOCHGBHMSA-N 434.901 4.624 0 40 IJAB CN1C(=O)Cc2cc(C(=O)CSc3nc(-c4cccs4)nc4ccccc34)ccc21 9503330 SRRIJASNWUSTII-UHFFFAOYSA-N 431.542 4.852 0 40 IJAB COCCNC(=O)CSc1ccccc1C(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 9515041 HUBQDBIUIHCJOF-IBGZPJMESA-N 448.588 4.699 0 40 IJAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CCSc2ccc(Cl)cc2)C1=O 9646898 MJCRDYIRXLDZMJ-SFHVURJKSA-N 439.762 4.662 0 40 IJAB Cc1ccc2nc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)sc2c1 9664219 XUSOEDFLRKSZTB-UHFFFAOYSA-N 426.501 4.615 0 40 IJAB COc1cc(/C=C/C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc2c1OCCO2 10025215 TVILQWMZXJINLY-QZEKMECESA-N 436.533 4.843 0 40 IJAB CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 11914948 SWOJUUNHIUUXAD-RUZDIDTESA-N 440.503 4.630 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)sc(C)c1C 12179111 VRXVHKISHVFKEJ-UHFFFAOYSA-N 431.539 4.631 0 40 IJAB COc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(Br)cc1)=N2 12485591 HHWAMRSLTCMAMA-UHFFFAOYSA-N 449.352 4.958 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccccc1I 12559555 GFRSBVIVPUBZBZ-UHFFFAOYSA-N 437.668 4.691 0 40 IJAB Cc1ccc(C(=O)Nc2nc(CN3CCC[C@H](C)C3)cs2)cc1NC(=O)c1ccco1 12786797 DTKNPWIDJDYGHX-HNNXBMFYSA-N 438.553 4.781 0 40 IJAB CCN([C@H](C)C(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 12817132 LKLRNYHNGBWSRY-CYBMUJFWSA-N 448.894 4.705 0 40 IJAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1 13026637 RBUBNFHTZACQRV-DEOSSOPVSA-N 448.519 4.744 0 40 IJAB Cc1ccc(Cn2nc(C)c3cc(C(=O)N(C)C[C@@H]4COc5ccccc5O4)sc32)cc1 13117113 NFNBYNDTKFDDOD-LJQANCHMSA-N 447.560 4.675 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SCc1cc(C)on1)O[C@H](C)C2 13118042 JZKUYHMCHQSXCV-OAHLLOKOSA-N 438.549 4.927 0 40 IJAB CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(Br)c1OCC 13148603 OKFKZDCCTGAIEM-SXGWCWSVSA-N 434.261 4.730 0 40 IJAB O[C@@H](COc1ccc(Br)cc1)CN1CCC(c2nc3ccccc3s2)CC1 13163761 FAPXHTKXVQHJTQ-QGZVFWFLSA-N 447.398 4.678 0 40 IJAB CCCCCSc1nc2ccc(NCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2s1 13208308 NTVUXMOOHULQEI-FTUNRGFVSA-N 427.595 4.755 0 40 IJAB COc1ccc(-c2nc3c(s2)CN(C(=S)Nc2cccc(F)c2)CC3)cc1OC 13693528 MSDOBRQTZHBWED-UHFFFAOYSA-N 429.542 4.722 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@H](c3ccco3)N3CCCC3)cccc2c1=O 14047902 IGMBNEBWJVZQMU-JOCHJYFZSA-N 442.515 4.928 0 40 IJAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-n1cccc1)Nc1ccccc1F 15881924 KTVJGLOKLGGKIW-UHFFFAOYSA-N 427.892 4.581 0 40 IJAB O[C@H](CNCc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1 16477408 XHFPNBPANKYFLW-OAQYLSRUSA-N 430.317 4.990 0 40 IJAB CCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1 16678388 MQAJMEDLGBKZMO-UHFFFAOYSA-N 439.412 4.874 0 40 IJAB COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2ccccc2)c1 17838207 WTGWVVNWSIZOJE-VJBWXMMDSA-N 448.906 4.708 0 40 IJAB Cn1cc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)c2ccccc21 19290373 IDRXPKCDOQGFRD-IZZNHLLZSA-N 442.559 4.716 0 40 IJAB COc1cccc(CN2CCC[C@@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)c1 19705274 DPPCPYGKBPCRNU-VWLOTQADSA-N 438.593 4.913 0 40 IJAB Cc1nc([C@H]2CCN(C(=O)CC3CCCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19753218 JDQOGXILSXGJCE-KRWDZBQOSA-N 426.948 4.587 0 40 IJAB Cc1cc(Br)ccc1NC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C 19911361 JPXIMDWBSITMRB-UHFFFAOYSA-N 437.244 4.500 0 40 IJAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 20105971 JJUAQPNMAAHOLL-NRFANRHFSA-N 436.577 4.685 0 40 IJAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc2c1=O 20622613 KRSQPKOYQFGBET-UHFFFAOYSA-N 438.527 4.726 0 40 IJAB c1ccc(COc2cccc(CNCCCSc3nnnn3-c3ccccc3)c2)cc1 22108894 VJNZGBVBWWKNOP-UHFFFAOYSA-N 431.565 4.513 0 40 IJAB Cc1c(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)[nH]c2c1C(=O)CC(C)(C)C2 22226819 CYOUBOPNAWBHHU-UHFFFAOYSA-N 429.564 4.589 0 40 IJAB CC(C)[C@@H](CNc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCN(C)CC1 22932690 WNTVYZHXTWXROW-LJQANCHMSA-N 430.021 4.696 0 40 IJAB COc1ccccc1-c1noc(CSc2nnc(COc3ccccc3Cl)o2)n1 23220605 RWOWFJXXMGOPCV-UHFFFAOYSA-N 430.873 4.653 0 40 IJAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1nc(C(C)(C)C)no1 24755883 QLFHIFWGSHIFHQ-TZMCWYRMSA-N 448.976 4.763 0 40 IJAB Brc1cccc(OCCSc2nnc([C@H]3COc4ccccc4O3)o2)c1 26436079 LEFQLHJEDJUNPM-MRXNPFEDSA-N 435.299 4.516 0 40 IJAB C[C@@H]1CN(C(=O)c2ccccc2NC(=O)c2cc(F)c(Cl)cc2Cl)C[C@@H](C)O1 26545093 SOCNFSMYAQQVLS-VXGBXAGGSA-N 425.287 4.634 0 40 IJAB O=c1c(Nc2cc(Cl)cc(Cl)c2)nnc(SCc2ccco2)n1-n1cccc1 28536180 NFJKZSOHCHMHDJ-UHFFFAOYSA-N 434.308 4.687 0 40 IJAB Cc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 33695085 BMRWRWJBIVEQNQ-UHFFFAOYSA-N 428.941 4.791 0 40 IJAB Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3cccc(Cl)c3Cl)nc1n2C 35313019 PDIQEOOWSIAGSQ-UHFFFAOYSA-N 432.336 4.863 0 40 IJAB COC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1C 36614294 KLSXMOIVPFPYHY-UHFFFAOYSA-N 431.517 4.822 0 40 IJAB O=C(c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1)N1CCc2ccccc2C1 38501088 YVHZWBJDXXLDBE-UHFFFAOYSA-N 427.479 4.789 0 40 IJAB COCc1nn2c(C)c(C(=O)Nc3ccccc3Cl)cnc2c1-c1ccc(OC)cc1 38829759 YVBSQAWYSNYHBG-UHFFFAOYSA-N 436.899 4.765 0 40 IJAB CN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(Cl)cc12 43732553 CPAFIJLYVCPFFV-LQNXUBFPSA-N 440.927 4.916 0 40 IJAB COc1ccc(CC[C@@H](C)NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 60137697 IQQCLWLCFCXJRS-CJFMBICVSA-N 430.548 4.694 0 40 IJAB O=C(NCCc1ccc(Cl)cc1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1 67261723 GRANLTNGDWKOCJ-UHFFFAOYSA-N 438.318 4.609 0 40 IJAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(Cc3ccc4nccnc4c3)C2)n1 72346151 WYGYFVQYZPMYJL-SFHVURJKSA-N 430.943 4.702 0 40 IJAB COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1cnc(C)s1 72370506 KCXZVBQPDHMVQT-KRWDZBQOSA-N 443.638 4.640 0 40 IJAB Cc1cccc(C(=O)N2CCC3(CC2)C[C@@H](CC(=O)N2CCCC2)c2ccccc2O3)c1 96242964 WAOTWQCLMZOTTE-JOCHJYFZSA-N 432.564 4.549 0 40 IJAB CC(=O)N(C)c1ccc(NC(=O)N[C@@H]2CCN(C(C)C)[C@H]2c2ccc(Cl)c(F)c2)cc1 97164687 POPRSSXUIMKIPQ-YADHBBJMSA-N 446.954 4.807 0 40 IJAB COc1cc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc(OC)c1OC 101192256 DBGQRTIXQURXMK-UHFFFAOYSA-N 435.432 4.640 0 40 IJAB O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 102531997 DMNUJSUQBXHUDR-BIPCEHGGSA-N 428.271 4.524 0 40 IJAB Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3[C@@H]2c2ccco2)cc1 102910355 OSIPTGSIYCIGGH-AABGKKOBSA-N 442.393 4.658 0 40 IJAB O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 137521376 FXKLZPKWQKIFFK-UHFFFAOYSA-N 446.572 4.666 0 40 IJAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220742658 QSKQHHBAZCCLQN-SFTDATJTSA-N 437.005 4.769 0 40 IJAB CC[C@@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1C 222575506 MBKAVPHICQFVNV-HSZRJFAPSA-N 430.614 4.734 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1 222931268 LMIZGFIFQTXPIB-HSZRJFAPSA-N 445.003 4.874 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1 223470880 XRDHLKLTZIJBPY-HXUWFJFHSA-N 442.625 4.570 0 40 IJAB Cc1ccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223812770 GQPUMXSAOVSGTH-IBGZPJMESA-N 442.600 4.843 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3OC(C)C)cc2)cc1 223987274 KQAYZZFSVBGTBD-UHFFFAOYSA-N 440.521 4.536 0 40 IJAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 225238530 ORHQTXODLAGPED-OAHLLOKOSA-N 425.916 4.695 0 40 IJAB COc1ccc(CCC(=O)NCc2ccnc(-c3ccsc3)c2)cc1Br 225755437 FLAMVFNQGNLPCF-UHFFFAOYSA-N 431.355 4.830 0 40 IJAB Cc1nc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)co1 257308367 TWMGGFRIJFTZCX-FXAWDEMLSA-N 430.932 4.808 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(C)c1 408682381 XWTTZIKPKXQEKV-LJQANCHMSA-N 438.549 4.819 0 40 IJAB O=C1OC(c2ccco2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccccc1 408843729 MXKVMSDIOQIFGY-FOWTUZBSSA-N 438.233 4.606 0 40 IJAB CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccco3)C(=O)O2)cc1OCC 409189305 PDCPHZGYHLSSSU-JXAWBTAJSA-N 447.443 4.641 0 40 IJAB CC(C)N(C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(F)cc1)C(C)C 409208526 GNWNHIPPVNJAOS-UHFFFAOYSA-N 440.588 4.929 0 40 IJAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409221289 OAJUAFZXMJSROJ-LICLKQGHSA-N 435.307 4.884 0 40 IJAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 409369096 BXDFIHRUXKYBQV-VWLOTQADSA-N 442.515 4.902 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 409381386 LWTFDYIYNOMBBN-UHFFFAOYSA-N 435.760 4.668 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)Cn1c2c(c(=O)n1-c1ccccc1)Cc1ccccc1O2 575615972 MIQNWHULBQSCKP-UHFFFAOYSA-N 445.906 4.936 0 40 IJAB O=C(O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1ccc(Cl)cc1 585265724 REGSHHUDZFVATN-UHFFFAOYSA-N 437.927 4.866 0 40 IJAB Cc1ncsc1CN1CCC(N2C(=O)NCCc3ccccc3[C@H]2c2ccccc2)CC1 1615530630 ZRCWBLDRMYHGIF-RUZDIDTESA-N 446.620 4.773 0 40 IJAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccccn1 1362478 HEEZVMFPWBMDHY-UHFFFAOYSA-N 445.548 4.686 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccco4)n3C)ccc21 2370638 PIXUXBUPYMBEPZ-UHFFFAOYSA-N 431.521 4.934 0 40 IJAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1ccc(C(F)(F)F)cc1 2387072 CFVBHOUVBNRJIA-UHFFFAOYSA-N 441.203 4.988 0 40 IJAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 2890335 KZIPSMSQECEPHU-IBGZPJMESA-N 431.319 4.597 0 40 IJAB Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1 4295342 GCIHZGVTMHOIDZ-UHFFFAOYSA-N 443.551 4.558 0 40 IJAB COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)cc1 8614148 IFTUFSVBNDEJKJ-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB CNc1snc(C)c1C(=O)O[C@H](C)C(=O)Nc1cc2oc3ccccc3c2cc1OC 8824744 CDIAQYTZZROABH-GFCCVEGCSA-N 439.493 4.585 0 40 IJAB COc1ccc(CCc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)cc1 9095474 ONFVIOHVJHTUQK-UHFFFAOYSA-N 438.336 4.656 0 40 IJAB CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2cccc(Cl)c2)c2ccccc21 9118249 CGJZASCZXNQDJU-UHFFFAOYSA-N 429.973 4.894 0 40 IJAB COc1ccc(-c2c(NC(=O)c3ccccc3C)n(C)c3ccccc3c2=O)cc1OC 9187867 BBOJCZQMCBOHMK-UHFFFAOYSA-N 428.488 4.783 0 40 IJAB COc1cccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(C)c2)c1 9250139 ZNFYJOAPMOUMES-UHFFFAOYSA-N 435.549 4.999 0 40 IJAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 9255742 MNHVLBINPDXCMZ-UHFFFAOYSA-N 449.605 4.564 0 40 IJAB CC(C)[C@@H](NCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)cc1 9377903 VCBVGRNHGFEENC-XMMPIXPASA-N 435.547 4.736 0 40 IJAB Cc1ccsc1CN(C(=O)c1oc2ccc(Cl)cc2c1C)[C@H]1CCS(=O)(=O)C1 9431305 FOCJTEBVQHCKBH-HNNXBMFYSA-N 437.970 4.594 0 40 IJAB CCc1ccc(OCc2nnc(S[C@@H]3C[C@H](C)OC3=O)n2[C@H](C)c2ccccc2)cc1 9448128 CJVCLAWJWVRISO-CSODHUTKSA-N 437.565 4.825 0 40 IJAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)c1nnc(-c2ccccc2)o1 9478350 VXTWRHZCZKFZFG-SNVBAGLBSA-N 433.324 4.869 0 40 IJAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1O 9615054 TZLHCSKEGJVDQE-UHFFFAOYSA-N 446.960 4.584 0 40 IJAB Cc1ccc(C)c(-c2csc(NC(=O)CSc3nnc(-c4ccco4)n3C)n2)c1 9683830 ITUXVSVXNKZKNV-UHFFFAOYSA-N 425.539 4.546 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(Cl)cc1)N(CCCN(C)C)C3=O 10233084 HVPFIKROVALGMX-FQEVSTJZSA-N 445.346 4.905 0 40 IJAB Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)cc1 10337113 CBRPUTDLGOPJBF-SFTDATJTSA-N 449.301 4.935 0 40 IJAB O=C(NC1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1)c1ccccc1 10778812 GNQWWAHDPOOJCI-UHFFFAOYSA-N 435.527 4.936 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3cnc(C(C)(C)C)nc3)cc2n1 12230322 LYSDFFCAPSHDRK-MRXNPFEDSA-N 446.477 4.511 0 40 IJAB COCCN(Cc1cc2ccc(C)c(C)c2nc1Cl)C(=O)c1cc(OC)cc(OC)c1 12493757 FWEBBINHFWCPED-UHFFFAOYSA-N 442.943 4.811 0 40 IJAB Cc1nc(-c2ccc(CNC(=O)CSc3ncnc4sc(C)c(C)c34)o2)cs1 12619056 OLKFFTDTNVDHGQ-UHFFFAOYSA-N 430.580 4.742 0 40 IJAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(SC(F)(F)F)cc1 12866041 QLYHFQIZLGQDEX-UHFFFAOYSA-N 447.276 4.772 0 40 IJAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccccc3C)s2)c1C 13098424 FOGGQPBESDIDIZ-UHFFFAOYSA-N 430.555 4.687 0 40 IJAB COc1ccc(CCNc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1OC 13640191 OUSRGEWRJSDZAN-UHFFFAOYSA-N 425.492 4.616 0 40 IJAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)NCc1c(F)cccc1Cl 13655788 HCSUADWAOQGFBA-UHFFFAOYSA-N 437.854 4.948 0 40 IJAB O=C(NCc1ccccc1Cl)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14154021 QJAHKJNCHJEWAG-QFIPXVFZSA-N 426.925 4.637 0 40 IJAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 14155709 TYEZCFOZECCRRF-CYBMUJFWSA-N 448.894 4.769 0 40 IJAB FC(F)(F)c1nnc2ccc(Sc3nnc(-c4ccco4)n3C3CCCCC3)nn12 14287346 IGQDPKUCHXLCSK-UHFFFAOYSA-N 435.435 4.651 0 40 IJAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc(S(=O)(=O)N2CCCCCC2)c1 14427215 GSTFEJOTZUQFMK-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB CSc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)c1 16840313 DGPUZKLYXICSRT-UHFFFAOYSA-N 446.532 4.543 0 40 IJAB O=C(Nc1ccc([C@H](O)CN2CCC3(C=Cc4cc(Cl)ccc4O3)CC2)cc1)C1CC1 19332359 APNRJAPGLKQJLU-JOCHJYFZSA-N 438.955 4.662 0 40 IJAB O=C(CCc1ccno1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373221 DOSGPHDDRWPVOF-JOCHJYFZSA-N 440.507 4.567 0 40 IJAB CC[C@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4ccc(C)cc4C)C3)cc2N1 19500915 PWZBKINEXBLNDF-FUHIMQAGSA-N 449.521 4.626 0 40 IJAB O=C(Cc1ccc(F)cc1)N1CC[C@@H](c2cc(COc3cccc(C(F)(F)F)c3)[nH]n2)C1 19704509 ZHAAEBQTJGTMQW-MRXNPFEDSA-N 447.432 4.705 0 40 IJAB COc1cccc(C(=O)N2CCCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)c1 19765044 ITMWWLJUTNAFMY-JOCHJYFZSA-N 448.498 4.552 0 40 IJAB Cc1ncc(C(=O)NC2CCCCC2)c([C@@H]2CCCCN2C(=O)Cc2ccc(C)c(C)c2)n1 19767049 VDIBWQLYKIJAIG-DEOSSOPVSA-N 448.611 4.761 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20110860 GBDDMCWUYVXJKZ-XMMPIXPASA-N 436.577 4.766 0 40 IJAB CCOC(=O)c1c(NC(=O)c2noc3c2CCc2ccccc2-3)sc(C(=O)CC)c1C 20572791 CRZVTANHMGBRRM-UHFFFAOYSA-N 438.505 4.832 0 40 IJAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc(F)cc1 23076511 AFZVQZJCFVIXPI-HNNXBMFYSA-N 447.557 4.904 0 40 IJAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1cccc2ccccc12 25263249 OIVZNPDKMVXEQS-NTCAYCPXSA-N 432.501 4.563 0 40 IJAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)n2)cc1 32578511 KUPNOLOEZWRHPY-UHFFFAOYSA-N 443.459 4.632 0 40 IJAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1ccc(C)cc1 32818811 RFHQWQIPTCYGGK-QFIPXVFZSA-N 441.491 4.783 0 40 IJAB COc1cc(CCC(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(OC)c1 39995515 RHAWNBLYJIYNHB-XMMPIXPASA-N 429.520 4.613 0 40 IJAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2C(C)(C)C)C[C@H]1C(=O)O 42783084 AKKQGZROVSNREH-ZFWWWQNUSA-N 442.350 4.588 0 40 IJAB COCc1nn2c(c1-c1ccccc1)N=C(O)C[C@H]2C(=O)Nc1cc(OC)ccc1Cl 44900419 LULPZSIWRNACIZ-SFHVURJKSA-N 440.887 4.530 0 40 IJAB O=C(NCC1(c2ccc(F)cc2)CC1)C1CCN(C(=O)c2cccc3ccccc23)CC1 48366120 NRYNDAFQRACGTA-UHFFFAOYSA-N 430.523 4.679 0 40 IJAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)COc3ccccc3F)cc2Cl)n1 58014368 IBNCIIVXIHSVSB-HNNXBMFYSA-N 444.894 4.510 0 40 IJAB CNc1nc2c(s1)[C@@H](c1ccc(OC)c(OCc3ccccc3Cl)c1)CC(=O)N2 66091394 LJKHXPDBYBMCSL-CQSZACIVSA-N 429.929 4.900 0 40 IJAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N[C@H](C)c4ccc(F)cc4)ccn3n2)cc1 67261020 CYLWWJOXXHPIAI-GOSISDBHSA-N 446.526 4.693 0 40 IJAB Cc1nn(C)c2sc(C(=O)N3c4ccccc4N(Cc4ccccc4)C(=O)C[C@H]3C)cc12 79025281 GUPDTRNFCVSBQY-MRXNPFEDSA-N 444.560 4.915 0 40 IJAB COc1cc2c(cc1OC)CN(C(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1)CC2 95472646 BZHLXAAXVRWIPQ-OAQYLSRUSA-N 438.955 4.918 0 40 IJAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCc1ccccc1Cl 95482460 YEZWMYGKIZERAK-UHFFFAOYSA-N 434.721 4.744 0 40 IJAB COc1ccc(-c2c(C)nn3c4c(cnc23)[C@@H]2CC[C@@H](C4)N2Cc2ccccc2)cc1OC 100142691 MXBCXFYGXYXIQK-UNMCSNQZSA-N 440.547 4.984 0 40 IJAB Cc1noc(C)c1CC(=O)NC[C@H]1CC[C@H](c2nnc(-c3nccc4ccccc34)o2)CC1 100219446 GNTHWLWEHRMVIF-IZAXUBKRSA-N 445.523 4.522 0 40 IJAB O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 101240685 QWTGVZIUYAGKCK-KBPBESRZSA-N 429.303 4.675 0 40 IJAB Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102023378 HCEUSCFZBUZVRP-NVXDSCFRSA-N 439.515 4.652 0 40 IJAB COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2ON1c1ccccc1 102736069 LBRWZPVCECDHRK-DNVJHFABSA-N 448.906 4.708 0 40 IJAB CN1C(=O)[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@@]1(C)Oc1ccccc12 103132576 OKXRCYDUQMQLKK-KSCKTEMCSA-N 440.543 4.586 0 40 IJAB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c(OC)c1 215054865 BGCPWASTKSOYAP-RQZCQDPDSA-N 434.311 4.703 0 40 IJAB Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 216417815 AHARFBCFTGUOPT-UHFFFAOYSA-N 428.941 4.688 0 40 IJAB COC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2Br)ccc1Cl 218854189 ORXNVUICXVRIDM-UHFFFAOYSA-N 433.085 4.560 0 40 IJAB O=C(NCc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 222774994 HGQZKWNQEFEDGU-UHFFFAOYSA-N 442.968 4.598 0 40 IJAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc2c(c1)CCCC2 223145645 YFONNYQCRKMIMY-HXUWFJFHSA-N 444.622 4.952 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(C)cc1 223216377 ZOQVPTMSKXLFGP-AREMUKBSSA-N 428.576 4.622 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1 223728561 KOOVHUUVAWPNIX-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB Cc1ccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223834474 LZVKTCCMZKDIQJ-UHFFFAOYSA-N 449.016 4.849 0 40 IJAB Cc1cccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224794992 HNMDCSNJMZKXSO-SANMLTNESA-N 428.576 4.702 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1cccc(C)c1 225128534 WIEYBMGMUFMIOU-NHCUHLMSSA-N 426.626 4.869 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(C)=O 225406333 SZSBZRAYFLVNEF-UHFFFAOYSA-N 438.880 4.840 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225446571 QXVUGDXUVLOLNO-LEWJYISDSA-N 438.612 4.737 0 40 IJAB CCOc1ccc([C@H](C)NC(=S)Nc2ccc(Cl)c(C(=O)OC)c2)cc1OCC 225750875 LVLLQXFRDXRLBU-ZDUSSCGKSA-N 436.961 4.972 0 40 IJAB Cc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2F)o1 257228514 FUDSLFBHZNEVLX-QHCPKHFHSA-N 432.499 4.816 0 40 IJAB Cc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C)c2ccccc2)c1 257262596 LMAMSTWCIYFAFO-SFHVURJKSA-N 447.487 4.591 0 40 IJAB CCN(CC)C(=O)Cc1c(C)nc([C@H]2CCN(Cc3cccc(Cl)c3Cl)C2)nc1C 257263625 LQUAVYNIKLFGOV-SFHVURJKSA-N 449.426 4.801 0 40 IJAB CNC(=O)c1cc([C@H]2CC[C@H](CNC(=O)CCc3ccccc3F)CC2)nc2ccccc12 257314474 UXDVQDCCQUKWSV-KESTWPANSA-N 447.554 4.756 0 40 IJAB O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12 408636524 ROMYVHWIDVLIFU-UHFFFAOYSA-N 432.863 4.852 0 40 IJAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 408927164 YMAQBJOBGHAFTH-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 409108168 SCCXLGINWUZBBO-VBEHJTROSA-N 447.304 4.858 0 40 IJAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccccc1C 409164581 KNVXMIBVOBRTEA-UHFFFAOYSA-N 438.553 4.569 0 40 IJAB CCCCCC(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 643562508 OKSRTRVZZIEPIP-QHCPKHFHSA-N 436.596 4.951 0 40 IJAB Cc1ccc(N2CCC([C@@H]3CCCCN3Cc3ccc(Br)cc3)CC2)nn1 2056225116 CVDSBVRROUMJCL-NRFANRHFSA-N 429.406 4.819 0 40 IJAB CCOc1ccccc1N(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 647790 QLIZRIIWDQXXKS-UHFFFAOYSA-N 438.549 4.536 0 40 IJAB COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc5c(c4)OCO5)sc3n2)cc1OC 661389 LAHQLZZJTWYJRM-UHFFFAOYSA-N 449.488 4.544 0 40 IJAB CCn1c(COc2ccc(C)cc2)nnc1SCc1cc(=O)[nH]c2c(C)cc(C)cc12 881624 MGJKLNIPKOYWBU-UHFFFAOYSA-N 434.565 4.936 0 40 IJAB O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2 883834 FNMQRULVHZKKAK-UHFFFAOYSA-N 433.411 4.622 0 40 IJAB Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(Cl)c2)C3=O)cc1 990564 AKRWOZVAFMYVKX-UHFFFAOYSA-N 447.874 4.797 0 40 IJAB Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)cc1 1363244 FGQUDIAQUASFOY-QGZVFWFLSA-N 431.945 4.575 0 40 IJAB CCNc1nc(NC(C)(C)C)nc(S[C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)n1 1419237 QKGJVQVPAJCZDO-JTQLQIEISA-N 443.404 4.940 0 40 IJAB COc1ccc(-c2cc3ccc(OC(=O)c4c(OC)cccc4OC)cc3oc2=O)cc1 2134891 ZCRSAFHLWLGBJH-UHFFFAOYSA-N 432.428 4.705 0 40 IJAB biogenic CC(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 3235664 RAOCQVUZWBXKDZ-UHFFFAOYSA-N 430.485 4.961 0 40 IJAB COc1ccc(NC(=O)[C@H](C)n2cnc3scc(-c4ccccc4)c3c2=O)cc1Cl 8717823 XQJFQSKYULYFLB-ZDUSSCGKSA-N 439.924 4.987 0 40 IJAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccccc4C)cc3)cc2C1=O 8721822 VBJJECMMQADKCQ-UHFFFAOYSA-N 444.487 4.672 0 40 IJAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)s1 9168241 SZAUTKUSHRBEQJ-UHFFFAOYSA-N 436.599 4.519 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2NC12CCCCC2 9189594 OYFGAVBVIGJWRD-GOSISDBHSA-N 439.972 4.958 0 40 IJAB biogenic CCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2 9197933 FPQNFHPMKJNBHB-RTBURBONSA-N 427.961 4.509 0 40 IJAB Clc1ccccc1-n1c(SCc2nc(-c3ccccc3)no2)nnc1N1CCCC1 9209148 AYAVMKNKSDAEFM-UHFFFAOYSA-N 438.944 4.863 0 40 IJAB O=C(Nc1ccccc1F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238406 ZBICHAAMRJSZCQ-VQTJNVASSA-N 449.486 4.621 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1cccc(Cl)c1C)S2 9239581 NKPFMPWDXKTYJX-RBUKOAKNSA-N 427.961 4.590 0 40 IJAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(/C=C/c2ccccn2)c1 9464453 AJQNWFHFRMHYSS-MDRMPYQZSA-N 435.474 4.923 0 40 IJAB CN(C(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3)c1ccccc1 9487797 PCJLRUAPDILPSW-UHFFFAOYSA-N 436.581 4.607 0 40 IJAB CC(C)Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc21 9699333 HATJYWOTIKFUHQ-UHFFFAOYSA-N 441.000 4.860 0 40 IJAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(oc3ccccc32)c1=O 9749430 VGMFSGPIYZLJRI-UHFFFAOYSA-N 443.475 4.952 0 40 IJAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N(c1ccccc1)C1CCCCC1 9846657 ZWVRJHMOXTUZTL-GOSISDBHSA-N 432.615 4.587 0 40 IJAB COc1cc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CS3)ccc1OCc1ccccc1 10024917 VIXAGIYQXXAFSM-UHFFFAOYSA-N 448.544 4.591 0 40 IJAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c1 11160236 LNIPTXGQMLTBNU-UHFFFAOYSA-N 443.532 4.571 0 40 IJAB CCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 11565869 INAWOZDTKGVVGX-UHFFFAOYSA-N 430.614 4.674 0 40 IJAB Cc1ccccc1NC(=O)c1sc2ncn([C@@H](C)C(=O)c3ccccc3)c(=O)c2c1C 11990626 GYHJTINBRVTZGP-INIZCTEOSA-N 431.517 4.771 0 40 IJAB CCOC(=O)N1CCC(NC(=O)c2sc(-c3c(Cl)cccc3Cl)nc2C)CC1 12322373 VADCONHYYUGMOP-UHFFFAOYSA-N 442.368 4.776 0 40 IJAB COc1ccc(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(OC)c1 12539153 ZASHIGPJILYJSE-UHFFFAOYSA-N 438.863 4.628 0 40 IJAB O[C@@H](COc1ccc(Br)cc1)CN1CCC[C@@H]1c1nc2ccccc2s1 12771391 ICEBFHLIAHJSLW-CRAIPNDOSA-N 433.371 4.636 0 40 IJAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1OCC 12856942 DXCLXQQOVYRYAE-QGZVFWFLSA-N 432.567 4.620 0 40 IJAB CCOc1cc2c(cc1CNC(=O)c1cccc(OCc3c(C)noc3C)c1)O[C@H](C)C2 13113188 NRMVIMUHIBJTIK-OAHLLOKOSA-N 436.508 4.523 0 40 IJAB O[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@@H](C(F)(F)F)C1 13113266 NLQXWOAIDVRQDA-YLJYHZDGSA-N 429.429 4.706 0 40 IJAB CC(C)n1ncc2cc(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)cnc21 13117655 HPDIGXRPMDAPKQ-JOCHJYFZSA-N 426.476 4.719 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)ccc1Cl 13668774 IOWREXRLHKPNTI-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccnn1Cc1ccc(Cl)cc1 15641698 YIZPESLLCRRIDO-UHFFFAOYSA-N 442.306 4.860 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2)cc1 16956147 ZFMLNDMKQHETPJ-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)/C=C/c1ccco1 17096881 JTIQPYFDRCWPIP-ZHACJKMWSA-N 430.485 4.888 0 40 IJAB Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@H](c2noc3nc(C(C)C)cc(C(F)(F)F)c23)C1 19578688 MDXLFBYEUPTYPS-CQSZACIVSA-N 449.477 4.654 0 40 IJAB CC(C)Nc1n[nH]c2nc([C@H]3CCCN(C(=O)CCc4cccc(Cl)c4)C3)ccc12 19742271 RVXNUGFAJHVBMN-KRWDZBQOSA-N 425.964 4.770 0 40 IJAB Cc1ccc(C)c(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 20104609 ILZKPKHDTVBKPI-XMMPIXPASA-N 448.588 4.693 0 40 IJAB C[C@H]1Cc2cc(C(=O)NC3CCCCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448406 UKZPMMGCYSKHTC-HNNXBMFYSA-N 432.973 4.542 0 40 IJAB CC(C)c1ccc(-c2nc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cs2)cc1 24745949 FBGVMLRWDDDLOJ-OAHLLOKOSA-N 428.579 4.828 0 40 IJAB Cc1nn(Cc2ccc(C(=O)NCc3ccccc3Cl)cc2)c(C)c1Br 27970316 OZACBAYGKHKSCC-UHFFFAOYSA-N 432.749 4.894 0 40 IJAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 28207156 LYFIUCRVIGZDKF-WOJBJXKFSA-N 448.588 4.578 0 40 IJAB Cc1cc2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCN(C)CC3)c(C)c2cc1C 28287486 JZBZZVCICDRLKI-QFIPXVFZSA-N 439.987 4.730 0 40 IJAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3nc(CN4CCCCC4)cs3)c12 30582832 QJLBYNNSENZKBA-UHFFFAOYSA-N 446.580 4.638 0 40 IJAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1=O 32674778 XZBMCIPGLBWXKX-BBRMVZONSA-N 427.476 4.637 0 40 IJAB CCSc1ccc(-c2nn(-c3ccccc3)cc2CNCc2nnc3ccccn23)cc1 32740432 MXFYRTYEFIAORU-UHFFFAOYSA-N 440.576 4.984 0 40 IJAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc(F)ccc1Br 32747987 UPKBAYWHDZJRDT-SFHVURJKSA-N 425.729 4.809 0 40 IJAB O=c1oc2ccccc2n1CCSc1nnc(Cc2cccs2)n1-c1ccccc1 32777212 VXOAYUBDHWRELU-UHFFFAOYSA-N 434.546 4.620 0 40 IJAB Cc1c(-c2ccccc2)sc2ncnc(N3CCN(C(=O)NCc4ccccc4)CC3)c12 32876122 MSNWMKSBBZGGKT-UHFFFAOYSA-N 443.576 4.699 0 40 IJAB O=C(NCc1ccc(F)c(Cl)c1)[C@@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290513 IXHMQPWOGFIVQB-OAHLLOKOSA-N 438.890 4.701 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 33405612 IXBOIXPCZHATNH-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)c1 33720466 MEFOEZZSJYJPEK-UHFFFAOYSA-N 438.549 4.739 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c(C)c1 34704982 HDXSQXZPZXDSDR-UHFFFAOYSA-N 446.370 4.748 0 40 IJAB CCOc1c(I)cc(C(=O)Nc2cccc(Cl)c2C)cc1OC 35377345 KSEVYOLNUKUPOT-UHFFFAOYSA-N 445.684 4.913 0 40 IJAB CC(=O)c1ccc(N2CCN(C(=O)c3csc(Nc4cccc(Cl)c4)n3)CC2)cc1 36704656 OVWJWYVHJNJWBQ-UHFFFAOYSA-N 440.956 4.705 0 40 IJAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(Cl)cc5)n4ccn3n2)cc1 45971271 XIJGCGOEIXIEGR-UHFFFAOYSA-N 448.939 4.737 0 40 IJAB COc1ccc(C)cc1NC(=O)CN1CCC(c2nc(-c3ccccc3Cl)no2)CC1 49403618 GIMZSTFYBICPIG-UHFFFAOYSA-N 440.931 4.525 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c(C)c1 57488519 RGPXMIRIZGFYAY-IYBDPMFKSA-N 441.622 4.661 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1sc2ncccc2c1N 64370091 WFCMQNQATPRTBC-UHFFFAOYSA-N 438.582 4.505 0 40 IJAB C/C(=C/C(=O)N(C)C1CCN(c2cc(C)nc(C)n2)CC1)c1ccc(C(F)(F)F)cc1 72071137 ROUHHTJHRGVCJL-SQFISAMPSA-N 432.490 4.643 0 40 IJAB CCO[C@H]1C[C@H](NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)C12CCCCC2 72311487 KBVFPSVMNKQEIV-DQEYMECFSA-N 448.607 4.936 0 40 IJAB C[C@H](NC(=O)Nc1cccc2cccnc12)c1cc2c(cc1Br)OCCO2 95352040 ZZIIZQSZPQCXHS-LBPRGKRZSA-N 428.286 4.651 0 40 IJAB CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1-c1cc(OC)c(OC)cc1C2 95474023 WWBDZPBJOPCQDG-UHFFFAOYSA-N 437.517 4.694 0 40 IJAB COc1cc(NC(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)cc(OC)c1OC 95480298 PZXYUATUFSRMAE-KRWDZBQOSA-N 428.916 4.980 0 40 IJAB COc1ccc(CN2CCC(c3nc4ccc(-c5cccc(OC)c5)cn4n3)CC2)cc1 96038226 WHKYPCUXSNNQAX-UHFFFAOYSA-N 428.536 4.793 0 40 IJAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(O)C[C@@H](c3ccco3)CC2=N1 102483143 URZGKTIEKJFVGG-FYSMJZIKSA-N 426.476 4.910 0 40 IJAB O=C(COC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 138575412 DTCPRVVOIPBCSF-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB Cc1cc2cccc3c2n1[C@@H](CN1CCOCC1)[C@@H](C(=O)c1cccc2ccccc12)O3 148645122 UKXMKSJQEYVGMI-HOFKKMOUSA-N 426.516 4.620 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 216235659 GGTDIMPQHMNIHB-GOSISDBHSA-N 438.549 4.604 0 40 IJAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 223929424 VGHYJOGSAYYJKE-UHFFFAOYSA-N 443.528 4.726 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)c(Cl)c2)cc1 224024003 AISGJCOMPMLMCQ-UHFFFAOYSA-N 448.972 4.770 0 40 IJAB CC(C)c1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 224492291 GWJUBQZTGUEFBX-UHFFFAOYSA-N 436.577 4.907 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cc(C)cc(C)c1 224603077 UVWOQFZWEUBXDE-RUZDIDTESA-N 436.596 4.721 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C 224737707 KQFRNWFIJMVSSY-QFIPXVFZSA-N 445.003 4.915 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1F 225127583 MXDRVTPLELXMON-QHCPKHFHSA-N 440.559 4.769 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 225148836 XPBSRKKLYLOCIY-IBGZPJMESA-N 442.987 4.893 0 40 IJAB COC(=O)c1cc(NC(=S)NCCSCc2ccc(Cl)cc2)ccc1Cl 225303222 XYUQVIOSUSCUBE-UHFFFAOYSA-N 429.394 5.000 0 40 IJAB COc1cccc(OC)c1CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225995671 TXWUZWLVFWZHGC-UHFFFAOYSA-N 444.575 4.570 0 40 IJAB O=C(c1cncc(-c2cncnc2)c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257227594 FQAPTWUYYSHHCP-JOCHJYFZSA-N 442.910 4.626 0 40 IJAB c1cncc(COc2cccc(CN3CCOC[C@H](Cc4ccc5ncccc5c4)C3)c2)c1 257330068 XMQSXARYMHWNLX-RUZDIDTESA-N 439.559 4.900 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)c1 260830689 QCNVIDAZOCFDAJ-HNNXBMFYSA-N 441.380 4.650 0 40 IJAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 408563627 QKOQTVGMUGRGFN-UHFFFAOYSA-N 435.387 4.849 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(C(C)C)c4ccccc34)C2=O)cc1 409155536 QGDFVCVLFKZVQD-CIAFOILYSA-N 449.532 4.906 0 40 IJAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC 409226792 WZGWFVAIYQDZDZ-MNAFEPAFSA-N 425.506 4.792 0 40 IJAB Cn1ccnc1[C@H](c1ccccc1)N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 1547208621 WRLKGDPCDSOVSY-NRFANRHFSA-N 427.533 4.895 0 40 IJAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 814072 GDVHWDXHORMSHT-IBGZPJMESA-N 436.533 4.518 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2-c2ccccc2)cc1 867609 ZYQBHZTZHKAHAF-MRXNPFEDSA-N 432.505 4.849 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 951399 OFQLAZNDWGBCGE-HXUWFJFHSA-N 439.298 4.839 0 40 IJAB O=C(CCCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 1054517 KCRFTVSWYYUYLW-UHFFFAOYSA-N 440.135 4.959 0 40 IJAB N#CC(C#N)=C1C(=O)N(Cc2ccccc2Br)c2ccc(Br)cc21 1320729 ZUDQUWNPQIMGOF-UHFFFAOYSA-N 443.098 4.559 0 40 IJAB O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 2637114 YXMAEGRQKGQTLI-UHFFFAOYSA-N 433.382 4.918 0 40 IJAB CC(=O)c1cc(Br)ccc1OCC(=O)Nc1ccc(OC(F)(F)F)cc1 2645579 BLMKRJNYYOETBB-UHFFFAOYSA-N 432.192 4.568 0 40 IJAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1c(Cl)cccc1Cl 3341302 YUYVNACGSOQJHB-UHFFFAOYSA-N 437.348 4.846 0 40 IJAB O=C(Nc1ccccc1)OCC(=O)c1cccc(C(=O)COC(=O)Nc2ccccc2)c1 3845182 XEDJQABNVDPACL-UHFFFAOYSA-N 432.432 4.549 0 40 IJAB biogenic CC(C)N(C(=O)Cn1c(CCNC(=O)C2CCCCC2)nc2ccccc21)c1ccccc1 6015138 AIBZILRYQURWIC-UHFFFAOYSA-N 446.595 4.717 0 40 IJAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc1O2 8961495 KGWJJUFOBWUYMF-UHFFFAOYSA-N 426.469 4.626 0 40 IJAB Cc1ccc2nc(NC(=O)c3ccccc3S(=O)(=O)N(C)c3ccccc3)sc2c1 9127710 QETSYMNHVXTUCK-UHFFFAOYSA-N 437.546 4.682 0 40 IJAB C[C@@H](Nc1ccccc1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9130983 PNXUDLZEJSWBBY-LJQANCHMSA-N 449.576 4.577 0 40 IJAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccccn1)C1CCCCC1 9144415 XYADVQXSMBQVIP-UHFFFAOYSA-N 441.597 4.626 0 40 IJAB CCOC(=O)c1c(C=O)oc2c(C)cc(OC(=O)c3ccc(F)cc3)c(Br)c12 9354644 KUTSUIWBFXFMCG-UHFFFAOYSA-N 449.228 4.851 0 40 IJAB CCc1nnc(NC(=O)c2ccccc2NC(=O)c2c(-c3ccccc3)noc2C)s1 9355774 WSDYYCHQWUBCLT-UHFFFAOYSA-N 433.493 4.569 0 40 IJAB Cc1ccc2nc(Cl)c([C@H]3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)cc2c1 9361286 URIDABCPOIWFLA-GOSISDBHSA-N 425.872 4.722 0 40 IJAB CCc1nnc(SCC(=O)Nc2cc(C)c(C)cc2Br)n1CC(C)C 9615029 LARBLBAEQMYTRT-UHFFFAOYSA-N 425.396 4.607 0 40 IJAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3[C@H](C)C(=O)O)c3ccccc3n2C)c1 9668924 HHKMLGRHNPWUHY-CPJLOUKISA-N 440.499 4.872 0 40 IJAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 9670889 RYWYQIQKWTVUBW-UHFFFAOYSA-N 435.597 4.610 0 40 IJAB Cc1ccc(C)c(-c2nn(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c3ccccc23)c1 9725118 QAKIQXWIKIFQFZ-RUZDIDTESA-N 437.543 4.874 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2cc(C)c3cccc(C)c3n12 11907888 UCQFQZZOWFDMDL-UHFFFAOYSA-N 426.929 4.892 0 40 IJAB CC(C)N(C(=O)COC(=O)c1ccc(NC(N)=O)cc1)c1ccc(Nc2ccccc2)cc1 12523214 RZUBIJCJHGHLKM-UHFFFAOYSA-N 446.507 4.519 0 40 IJAB CN(Cc1ccc(Br)cc1)C(=O)COc1ccc(Oc2ccccn2)cc1 12528330 AFNLLUXRAZVNGA-UHFFFAOYSA-N 427.298 4.674 0 40 IJAB Cc1ccccc1CC(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1C 12817313 WKTFOACKTBJDKO-UHFFFAOYSA-N 428.941 4.939 0 40 IJAB COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3ccc(F)cc3)c2N1 12848986 WCPXDXZNZDZBFN-MJGOQNOKSA-N 448.420 4.621 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)o2)cc1 12894461 UBIPDYCLNYGRGJ-UHFFFAOYSA-N 446.334 4.987 0 40 IJAB C[C@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)Nc1cccnc1Cl 12911604 QGYZHBXREXDJIJ-ZDUSSCGKSA-N 434.945 4.626 0 40 IJAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N[C@@H]1CCCc2ccccc21 12975910 FVNYDMCMQLRGTM-HXUWFJFHSA-N 439.577 4.745 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)o2)c1 13117659 HLXXNMIAAJPUTL-UHFFFAOYSA-N 438.509 4.636 0 40 IJAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(C)c2)cc1 13125981 DHQRTSDUKZHZAY-DEOSSOPVSA-N 428.488 4.538 0 40 IJAB COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 13936250 LKKOXGZGJRTWRJ-UHFFFAOYSA-N 441.578 4.922 0 40 IJAB CCOc1ccc(-c2nc(COC(=O)c3nnn(-c4cc(C)cc(C)c4)c3C)c(C)o2)cc1 16841496 NVNCEMKSTUZUAE-UHFFFAOYSA-N 446.507 4.912 0 40 IJAB CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccsc3)cc(N(C)C)n2)CC1 19520045 LESKIPQXHKYOLY-UHFFFAOYSA-N 436.581 4.690 0 40 IJAB CCc1cc(C(=O)N2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c34)C2)no1 19522611 GUZWWEYMJBWXNK-GFCCVEGCSA-N 436.434 4.935 0 40 IJAB CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC2CCCC2)C1 19528513 FRBIQEBWTDSPKG-MHZLTWQESA-N 433.596 4.616 0 40 IJAB FC(F)(F)c1cnc(NC[C@@H]2CC(c3ccnc(-c4ccccc4)n3)=NO2)c(Cl)c1 20404914 SKLRZRVWUGQVHE-AWEZNQCLSA-N 433.821 4.816 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c1 20453599 FTEIQDFKOCLCHS-UHFFFAOYSA-N 432.904 4.518 0 40 IJAB CC(C)[C@@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1ccc2c(c1)OCCO2 21449014 NHEMCIURXIYXNY-XMMPIXPASA-N 442.462 4.837 0 40 IJAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1F 21935867 NCNOEDRBSONFSS-OALUTQOASA-N 438.528 4.591 0 40 IJAB Cc1ccccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 22273835 JHZMVILBDOLJSX-UHFFFAOYSA-N 430.529 4.982 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 22430064 TZYKVQVTCPARRI-XMMPIXPASA-N 436.577 4.766 0 40 IJAB Cc1noc(C)c1COc1ccc(CC(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cc1 23101977 SASUBSYBBQCBSI-UHFFFAOYSA-N 448.441 4.970 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 24330516 UNWVYBRRYWDJAV-KRWDZBQOSA-N 431.565 4.770 0 40 IJAB COc1ccc(OCc2noc(CN3Cc4ccccc4[C@@H](c4ccccc4)C3)n2)cc1 26103236 PDYQJXAZBFECHQ-XMMPIXPASA-N 427.504 4.805 0 40 IJAB CCSCn1nnc(-c2ccc(OC)cc2)c1C(=O)Nc1cccc(Br)c1 32611881 WQFRRZNWNYIQQR-UHFFFAOYSA-N 447.358 4.679 0 40 IJAB CC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 32908144 ZMPZVSRCNQIGEY-KSKOPSKJSA-N 427.614 4.678 0 40 IJAB Cc1ccc(Cn2cc(C(=O)Nc3ccc(F)c(C(N)=O)c3)c(-c3ccc(C)cc3)n2)cc1 33064470 JKROVIJAIYWOQB-UHFFFAOYSA-N 442.494 4.706 0 40 IJAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)NCc1ccccc1 34688191 JCDAQOXKWOXIBE-JCMHNJIXSA-N 445.519 4.619 0 40 IJAB CCCCNS(=O)(=O)c1cccc(NC(=O)N(C)[C@@H](C)c2cc3ccccc3o2)c1 40104090 OINOYNPHMVLBOZ-INIZCTEOSA-N 429.542 4.736 0 40 IJAB COc1cc(/C=C/c2ncncc2C(=O)O)ccc1OCc1cccc(C(F)(F)F)c1 40146051 ZCRPRRGXAPDSFI-FNORWQNLSA-N 430.382 4.952 0 40 IJAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)no1 40156221 LHMHCDDDIGQLBL-UHFFFAOYSA-N 426.904 4.853 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 44883631 ABBZOPMMORFCGV-QHCPKHFHSA-N 440.952 4.979 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 48250810 KXPBFOFGZYGQOQ-UHFFFAOYSA-N 426.822 4.624 0 40 IJAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccc(C(=O)Nc4nccs4)cc3)c2)n1 60299992 NUHFEKIJQDLKPK-UHFFFAOYSA-N 431.521 4.509 0 40 IJAB COc1cccc(OC)c1C(=O)N1CCC[C@H]1c1cc(Nc2ncccc2C)cc(C)n1 72372514 PTFNOIMOBMTDIG-FQEVSTJZSA-N 432.524 4.832 0 40 IJAB COc1cccc(-c2nc3c(s2)CN(C(=O)CCc2ccc4c(c2)C[C@@H](C)O4)CC3)c1 72392007 XGROXPFWORPSKU-MRXNPFEDSA-N 434.561 4.660 0 40 IJAB CCOCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2[C@H]1c1ccc(Cl)cc1 78549892 HMALFACQQKFOIQ-JOCHJYFZSA-N 425.916 4.711 0 40 IJAB CCCN(CCC)C(=O)c1ccc(NC(=O)NCCC[C@@](C)(CC)C2OCCO2)cc1 79015157 RWIOEDUUIVSUBM-XMMPIXPASA-N 433.593 4.640 0 40 IJAB O=C(O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 113885283 VZCYZMWGXFOCOY-UHFFFAOYSA-N 429.108 4.580 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OC(C)=O 214194310 QJSBNZYFFMQJKK-YBFXNURJSA-N 431.897 4.901 0 40 IJAB CS(=O)(=O)N(CCCC(=O)NC1CCCCCCC1)c1ccc(Cl)c(Cl)c1 222382228 WWJKQUNIKZZKAF-UHFFFAOYSA-N 435.417 4.769 0 40 IJAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1 222570978 WLAWTUWUSFNQOC-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB CCOc1ccccc1N(CCCC(=O)N[C@@H](CC(C)C)c1ccccc1)S(C)(=O)=O 222615238 QQABJYSFHNMEJM-NRFANRHFSA-N 446.613 4.535 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 223629111 SIGIZTZRGLWCNO-NRFANRHFSA-N 448.966 4.752 0 40 IJAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCCC2)c1C 223649043 PTXIOHLUAISZHK-XZOQPEGZSA-N 440.613 4.541 0 40 IJAB CSc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1C(=O)N1CCCCCC1 223791931 SXJFZZJFHORPLY-KRWDZBQOSA-N 444.622 4.565 0 40 IJAB Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 223946049 PSQDWCPCOYCKEK-IBGZPJMESA-N 436.577 4.946 0 40 IJAB COc1ccccc1Oc1ccc(NC(=S)NCC2(c3ccccc3)CCOCC2)cn1 224014222 CKTLFZLOBRAANQ-UHFFFAOYSA-N 449.576 4.917 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 224195678 JGHZFBWGSFRSEJ-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)c1 224200588 GKMPEZWTURXLJQ-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1 225104457 UNBJCKRYYWBVLT-HSZRJFAPSA-N 442.625 4.570 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1C(C)C 225417324 CDESZTKQNBPQNG-VQTJNVASSA-N 440.584 4.529 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225661442 LTTRIMVFCKOQHZ-JTSKRJEESA-N 448.579 4.920 0 40 IJAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1cccc2ccccc12 257235928 HACKTNOVTDPUSH-BDYUSTAISA-N 430.548 4.619 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3cccnc3)CC2)on1 257246674 IVFSFAMTKOCPOU-IYARVYRRSA-N 433.556 4.836 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 408666120 NZUJHZTYQBOJJL-UHFFFAOYSA-N 443.714 4.938 0 40 IJAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(Cl)cc1 408944086 IHKGBHFZSPMSGH-UHFFFAOYSA-N 447.716 4.972 0 40 IJAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)c1 409410255 UJPHLOGMMZGKMI-TWOQFEAHSA-N 432.973 4.676 0 40 IJAB O=C(CC1CCOCC1)NC1CC2(CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC2)C1 585102663 AHCKSFZQMGQFHV-UHFFFAOYSA-N 442.497 4.522 0 40 IJAB O=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCc3cccnc3)CCC[C@H]2N1Cc1ccccc1 585261720 BPNISOUCKSSWKP-ASUDMDKOSA-N 425.576 4.925 0 40 IJAB CC1CCN(C(=O)c2ccc(NC(=O)Nc3cc(-c4cccc(F)c4F)[nH]n3)cc2)CC1 1622942223 YXVQWESEHJMCIM-UHFFFAOYSA-N 439.466 4.871 0 40 IJAB O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc2c(c1)OCO2 1105090 VHMOCXMETUYJEX-UHFFFAOYSA-N 429.910 4.815 0 40 IJAB Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C)c(Cl)c4)C3)n2)cc1 1363269 KOTQDZBPGRESLY-QGZVFWFLSA-N 431.945 4.575 0 40 IJAB Cc1c(OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3 2264226 UASIHZOYNQUAFR-UHFFFAOYSA-N 429.513 4.581 0 40 IJAB COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3nc(NC(=O)C(C)C)nc3N2)cc1 2398659 AXVWZPWXGPHYEG-OALUTQOASA-N 425.920 4.681 0 40 IJAB CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)s1 2428335 DWUVKDQBLKAGLM-IBGZPJMESA-N 435.480 4.732 0 40 IJAB CCCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccc(OC)cc1 2616823 MPCVFODYBLKECE-UHFFFAOYSA-N 440.569 4.876 0 40 IJAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1 2621876 ZLADTPREMKKRKU-UHFFFAOYSA-N 442.924 4.878 0 40 IJAB Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)ccc1F 3023393 GWXWZLBRLMEMBQ-BFUOFWGJSA-N 438.952 4.897 0 40 IJAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1nc2c(F)c(F)c(F)cc2s1 3226428 ORPKCEJTNUEVLF-UHFFFAOYSA-N 435.210 4.816 0 40 IJAB CCCn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccncc1 3351444 XQVAWCFSWRGRJA-LLVKDONJSA-N 437.356 4.571 0 40 IJAB Cc1cccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)c1 8902830 GMHDXYOZKXSMJB-UHFFFAOYSA-N 436.518 4.577 0 40 IJAB CCCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC[C@H]2C)ccc1C 9126229 KJIARKFHSBAYOM-GOSISDBHSA-N 430.570 4.599 0 40 IJAB CCCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)S2 9239237 DDHPODDYMWGTPG-RTBURBONSA-N 445.951 4.729 0 40 IJAB CC(C)Cn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1 9582982 AZOOWYTZPYWSFL-UHFFFAOYSA-N 444.944 4.684 0 40 IJAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1nc2ccccc2s1 9584336 UJJFRQHSPRFHIZ-UHFFFAOYSA-N 430.533 4.619 0 40 IJAB CSc1ccc(-c2nc(-c3ccccc3)c(SCC(=O)NC[C@@H]3CCCO3)[nH]2)cc1 9674082 WQKMNCLAQRIBHB-SFHVURJKSA-N 439.606 4.853 0 40 IJAB O=C(CSc1nncn1-c1ccccc1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 10036894 KIPILLREEYSJOL-QFIPXVFZSA-N 434.952 4.919 0 40 IJAB COc1ccccc1[C@@H]1c2c(oc3cc(C)c(Cl)cc3c2=O)C(=O)N1c1nccs1 10233041 UIOUWXJJWGYQMA-GOSISDBHSA-N 438.892 4.970 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2N1S(C)(=O)=O 10324622 MOZYNLLFDYNJEN-INIZCTEOSA-N 438.574 4.801 0 40 IJAB C[C@H]1Cc2cc(C(=O)Nc3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1 10325311 VJPVDQHOJBPZOD-HNNXBMFYSA-N 426.925 4.732 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)O[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1 11645331 AONYCPVYVSCERB-CQSZACIVSA-N 437.521 4.802 0 40 IJAB Cc1c(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3 11867473 WGMBASUMUYNVHD-OAQYLSRUSA-N 449.503 4.762 0 40 IJAB O=S(=O)(N[C@H](c1ccccc1)c1ccccn1)c1cc(C(F)(F)F)ccc1Cl 12557654 VRIXWDGEULGIPJ-GOSISDBHSA-N 426.847 4.822 0 40 IJAB O=C(CNc1ccc(I)cc1)N[C@H](c1ccccc1)c1cccs1 12597986 CZNXZUSLFBSENL-LJQANCHMSA-N 448.329 4.670 0 40 IJAB Cc1ccccc1N(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1 12636488 ZQUUGDPMZGHURD-IBGZPJMESA-N 442.972 4.803 0 40 IJAB CN(CC(=O)Nc1nc(-c2ccccc2)cs1)CC(=O)Nc1c(Cl)cccc1Cl 12819114 HIADPDUBJINOCW-UHFFFAOYSA-N 449.363 4.626 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)c2sc3nc(-c4ccco4)nc(C)c3c2C)c(C)c1 13003016 CXAVQSNGVUZHNH-UHFFFAOYSA-N 448.548 4.862 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CN(C)Cc3ccc(OC)c(OC)c3)ccc21 13058579 WZFYRPXHLOBJMA-UHFFFAOYSA-N 431.536 4.902 0 40 IJAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NC(=O)c2cccs2)cc1 13121100 GBZSEJBKOKBOEF-UHFFFAOYSA-N 443.528 4.864 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)Nc3cc(Cl)ccc3N3CCOCC3)o2)cc1 14048996 NOFFPHPNEZSLRL-UHFFFAOYSA-N 425.916 4.711 0 40 IJAB COc1ccc(NC(=O)CSc2nccn2-c2cccc(C(F)(F)F)c2)cc1OC 16959982 OSPOIBUWILAXFB-UHFFFAOYSA-N 437.443 4.639 0 40 IJAB CSCC[C@@H](NC(=O)c1ccc2oc(C)cc2c1)c1cc(O)nc(-c2ccccn2)n1 19126434 XVVYMPULDJDXNW-QGZVFWFLSA-N 434.521 4.523 0 40 IJAB Cc1cnn(CCC(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1 19239982 GFTFGJPXUDRYMT-OAHLLOKOSA-N 449.502 4.525 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 19400557 OVDVIHZHNCOBMB-DVECYGJZSA-N 439.481 4.882 0 40 IJAB COc1ccc(CC(=O)N2CCC[C@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)cc1F 19559556 YIMHVGTUIUMPOU-AWEZNQCLSA-N 435.421 4.678 0 40 IJAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2ccc(CO)o2)c1 20228811 KEWROISMMKCVEY-UHFFFAOYSA-N 432.501 4.728 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1cccc(C)c1C)S2 20445837 OERDQORNCQQOCY-VQTJNVASSA-N 441.988 4.899 0 40 IJAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C)cc1 20455376 VBEXSNREGWFKPM-HXUWFJFHSA-N 434.989 4.704 0 40 IJAB COc1cc(-c2noc(-c3ccccc3NC(=O)Cc3ccccc3)n2)cc(OC)c1OC 22462108 BZQUCGQQACPPCY-UHFFFAOYSA-N 445.475 4.611 0 40 IJAB Cc1ccc(CN(C)C(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 22524672 KMNPTDFXQUGIKR-UHFFFAOYSA-N 436.577 4.542 0 40 IJAB CC(C)c1ccccc1NC(=O)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1 22933250 QDLBBUGEAYOANT-UHFFFAOYSA-N 434.609 4.690 0 40 IJAB CC1CCC(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)CC1 32741837 FHHXVOONSILORB-UHFFFAOYSA-N 449.580 4.855 0 40 IJAB CN(CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O)C(c1ccccc1)c1ccccc1 32899407 KZDBSKYEORNSJX-NDEPHWFRSA-N 439.559 4.621 0 40 IJAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccccc23)cc1Cl 33249394 JYABWKLFUUDZAH-UHFFFAOYSA-N 428.941 4.656 0 40 IJAB O=C1c2cccc3cccc(c23)C(=O)N1CCCCN1C(=O)c2cccc3cccc(c23)C1=O 33949281 JCQSEAVYVYSHSU-UHFFFAOYSA-N 448.478 4.665 0 40 IJAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc12 34840390 FGGOTZBUXJSXHJ-UDWIEESQSA-N 437.473 4.855 0 40 IJAB COc1cc(C(=O)Nc2cccc(-c3nc(C)c(C)o3)c2)cc(OC)c1Br 40155045 UIRSOPBSQQJFMG-UHFFFAOYSA-N 431.286 4.990 0 40 IJAB COc1ccccc1CNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCC2 44892478 QTQVBYDLLJQGPB-XMMPIXPASA-N 432.564 4.806 0 40 IJAB CN(c1ccc2sc(C(=O)N3CCCC3)cc2c1)S(=O)(=O)c1ccc(Cl)cc1 46058878 VNYXTDNDMPEMBW-UHFFFAOYSA-N 434.970 4.616 0 40 IJAB O=C(CSCc1ccccc1)N1CCC(Oc2nc3c(F)cc(F)cc3s2)CC1 49435022 QGNHZIINNVYQBC-UHFFFAOYSA-N 434.533 4.878 0 40 IJAB COc1cccc(OCc2nnc(SCCCSc3ccccc3Cl)n2N)c1 58331955 OTESADGJJXPMJY-UHFFFAOYSA-N 436.990 4.507 0 40 IJAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1ccc(Br)cc1 60382796 DOPZULNMZVDIGK-CYBMUJFWSA-N 439.309 4.670 0 40 IJAB COc1ccc(/C=C2/C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)N2CCOCC2)cc1 98003018 ZSFOZMSGGCTKJZ-FBKQIBBUSA-N 428.532 4.839 0 40 IJAB CC(C)(C)[C@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C4[C@H]5CCCC[C@H]45)C3)cc2N1 100146311 NNJDOJYTQQESEV-MISMHTLLSA-N 438.538 4.969 0 40 IJAB C[C@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)[C@@H]2C1 100580340 DNCFJPFQNZRNOK-FDQGKXFDSA-N 442.309 4.594 0 40 IJAB CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2[C@H]3CCCC[C@H]23)C1 100720462 XLYOJNVVGOXYFD-MCEYFSPLSA-N 436.621 4.701 0 40 IJAB O=C(/N=c1\c2ccccc2[nH]c(=O)n1Cc1cccs1)Nc1ccc(Cl)c(Cl)c1 101113998 DXSPKOGVGLRSIG-XIEYBQDHSA-N 445.331 4.879 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2cccc(Cl)c2)cc1 197578212 HMYWJCVBGSUFFZ-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220731980 WFKQXDJNUFDBJB-KRWDZBQOSA-N 448.894 4.851 0 40 IJAB O=C(CSc1c[nH]c2ccccc12)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 220930642 UFLGNNKDIPACEO-OAHLLOKOSA-N 438.578 4.853 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1 222671314 UAMDOZMYOINYCB-HNNXBMFYSA-N 439.408 4.780 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 223425660 CSBCHSBIOHIYGD-LJQANCHMSA-N 428.598 4.511 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 223741700 DWFRUDPFMCFVMZ-HXUWFJFHSA-N 446.613 4.613 0 40 IJAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 223819733 SXXLLUCGUXTZEQ-IBGZPJMESA-N 442.987 4.975 0 40 IJAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223869427 ZOPLPVJOVZGQEB-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3ccccc3Cl)cc2)cc1 224082524 FXGDLTBEVQPWSI-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)C(C)C)c(C)c1 224401741 XGLDDIRTVGITMG-HSZRJFAPSA-N 428.598 4.669 0 40 IJAB CCN(Cc1ccc(C(=O)Nc2cccc(SC)c2)cc1)S(=O)(=O)c1ccccc1 224447368 RZZILVCCNUDLIH-UHFFFAOYSA-N 440.590 4.872 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CSCc1ccccc1 224604496 FQHUXOGNDUOVQE-XMMPIXPASA-N 438.637 4.829 0 40 IJAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)ccc1Cl 224694042 SNKPKZKZNIVIDJ-QGZVFWFLSA-N 446.950 4.642 0 40 IJAB Cc1cccc(CN(C(=O)COc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224721194 COTPJQQJYSDWGS-QFIPXVFZSA-N 436.596 4.857 0 40 IJAB CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224878815 BOEKAWRIHRDLAI-UHFFFAOYSA-N 438.265 4.692 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(N3CCCC3)cc2)cc1 224909649 IEOYXHZAJMKEIG-UHFFFAOYSA-N 449.576 4.673 0 40 IJAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1c(F)cccc1Cl 225676186 ZUDAYSIHNGJMGW-HNNXBMFYSA-N 439.358 4.865 0 40 IJAB CCN1CCN(c2ccc(N)cc2C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1 226324577 YRCBVUOQHCLZOD-UHFFFAOYSA-N 427.763 4.623 0 40 IJAB O=C(c1cc(Br)ccc1Cl)N1CC[C@@H](Oc2cccc3cccnc23)C1 238956286 XZLJOAYOMFRBCI-OAHLLOKOSA-N 431.717 4.944 0 40 IJAB CC1(C)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257239734 HQOYKVQBHOSRKZ-MJKJRQGXSA-N 429.557 4.687 0 40 IJAB COc1ccc(N(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccccc2)c(OC)c1 408628611 ZKKBJNCUFBJRLI-UHFFFAOYSA-N 435.904 4.892 0 40 IJAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408654292 BESYWEODHOBAEN-UHFFFAOYSA-N 432.476 4.688 0 40 IJAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1cccc2ccccc12 408657746 NMVGXDJNLDOZCC-WNLYKICVSA-N 427.500 4.867 0 40 IJAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408912897 RVPFHHBHNLCLCI-UHFFFAOYSA-N 432.501 4.902 0 40 IJAB Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccccc1 409026844 ZTMTWSDLYXQSOE-UHFFFAOYSA-N 432.904 4.622 0 40 IJAB O=C(COc1ccc(Cl)cc1)NC1CCC(N[C@H]2C[C@H](c3ccc(F)cc3)C2)CC1 552292042 CORDKSJBFLHFFW-FJPFQHQDSA-N 430.951 4.821 0 40 IJAB Cc1nc([C@@H]2CCCN(CCc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccccc1F 585166176 KXDOBQKBOIPUNN-JOCHJYFZSA-N 446.570 4.836 0 40 IJAB O=C(OCc1ccccc1)N1CCC(NCc2cc(-c3ccc(F)cc3F)on2)CC1 1658533673 HQTSXIRWOGLEAK-UHFFFAOYSA-N 427.451 4.511 0 40 IJAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)Nc2ccccc2)cc1 1327421 QBVZYZHJIJWCSN-UHFFFAOYSA-N 443.503 4.780 0 40 IJAB Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1 1341348 UGVJHWHYSYFWHY-UHFFFAOYSA-N 426.520 4.715 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(C)ccc2C)cc1 2414094 ONZMVFYQHDMRCF-UHFFFAOYSA-N 434.521 4.800 0 40 IJAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1 2649354 CMESBGDQHPKECY-INIZCTEOSA-N 425.916 4.640 0 40 IJAB O=c1cc(CSc2nc(Nc3ccc(F)c(F)c3)c3ccccc3n2)nc2ccccn12 2949024 SWXVNJORNWTDJB-UHFFFAOYSA-N 447.470 4.952 0 40 IJAB CC1(C)CC(=O)C(C(c2cc3ccccc3cc2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 4669234 YSAJUHNLRWEOMN-UHFFFAOYSA-N 434.532 4.778 0 40 IJAB COc1ccc([C@@H]2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1OC 4936991 DFIHDWJBOHEMPH-QDJPGJPLSA-N 425.554 4.640 0 40 IJAB C[C@@H]1CCCCN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21 6298894 LKQXSYKSNDBXJQ-LLVKDONJSA-N 431.252 4.550 0 40 IJAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H](C)c2ccccc2)c2sccc23)cc1 8589542 MXWNYMNWSAHNDN-HNNXBMFYSA-N 449.561 4.653 0 40 IJAB CN(Cc1ccccc1N1CCCCC1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9221405 UVSQYBDJHZGKLZ-CCEZHUSRSA-N 445.607 4.587 0 40 IJAB CCN(CC)c1ccc(NC(=O)Cc2csc(NC(=O)NC3CCCC3)n2)c(C)c1 9573686 TXJHPGTWSNZUIH-UHFFFAOYSA-N 429.590 4.543 0 40 IJAB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)C(=O)c2ccc(Cl)cc2)cc1 9581426 JEOXVWTUIRCGEZ-JOCHJYFZSA-N 426.921 4.947 0 40 IJAB CCOc1ccccc1C=C(C(=O)Nc1ccccc1OC)C(=O)Nc1ccccc1OC 9632259 NOZABZZSOVHANZ-UHFFFAOYSA-N 446.503 4.763 0 40 IJAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)c1 9663252 JFFCDWHJFCRORZ-UHFFFAOYSA-N 441.556 4.684 0 40 IJAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3ccco3)n2C)cs1 10014238 KXKVSGAJUQDMFG-UHFFFAOYSA-N 441.538 4.517 0 40 IJAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)c2ccccc2)n1C 10059048 ZRDPWNPJSMZEGU-IBGZPJMESA-N 442.972 4.571 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCSc3ccccc3)ccc2C)cc1 10334777 YDDOADAVZAHRDU-UHFFFAOYSA-N 440.590 4.626 0 40 IJAB CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)cc1 12137863 FIGKUHIEMGYWMA-UHFFFAOYSA-N 438.549 4.943 0 40 IJAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3c(F)cccc3F)c3ccccc3C2=O)cc1 12311933 IWKGQMLJQOFPOH-RGEXLXHISA-N 448.425 4.782 0 40 IJAB COc1ccccc1NC(=O)c1nnn(Cc2nc(-c3cccc(Cl)c3)oc2C)c1C 12415573 AECMBERHXHLJIM-UHFFFAOYSA-N 437.887 4.513 0 40 IJAB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1-c1cccnc1 13513206 ZTJPSPQRFPATRR-QGZVFWFLSA-N 445.548 4.766 0 40 IJAB Cc1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccco2)c1 13615772 ZJPMRIZLMHOVPI-QGOAFFKASA-N 425.282 4.760 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cc(Cl)ccc1OC 14084716 LTHFNOBXXABFNF-UHFFFAOYSA-N 430.961 4.975 0 40 IJAB O=C(COc1cccc2ccc(N3CCCC3)nc12)Nc1ccc(Br)cc1 17170548 UEWXJCJQTJPGCC-UHFFFAOYSA-N 426.314 4.615 0 40 IJAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 18217252 ASBALSJMOGABQI-UHFFFAOYSA-N 444.453 4.728 0 40 IJAB CC(C)(C)C(=O)N[C@H](C[C@H]1CCCCN1Cc1ccc2c(c1)OCCO2)c1ccccn1 19081734 WKRLUOBMVGYSDK-IFMALSPDSA-N 437.584 4.501 0 40 IJAB CCc1n[nH]c(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1C 19520937 HUKBYGVXJYAOHV-CYBMUJFWSA-N 449.502 4.838 0 40 IJAB CC(=O)Nc1ccc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc1 19594042 XTVDHDUKUPHRKA-UHFFFAOYSA-N 442.556 4.563 0 40 IJAB CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19648102 HMUDXFDZQZDAHI-UHFFFAOYSA-N 448.632 4.981 0 40 IJAB Cc1nn(-c2ccccc2Cl)c2c(=O)c(Br)cc(Br)cc12 19909797 XRDZBBFDXTUHJJ-UHFFFAOYSA-N 428.511 4.873 0 40 IJAB CC(=O)c1ccc(S(=O)(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1 24976596 QZFNSUBEGLIUMG-UHFFFAOYSA-N 437.395 4.863 0 40 IJAB O=C(c1cccs1)N1CCC(C(=O)N(CCc2ccccc2)Cc2cccs2)CC1 36393369 BFTIEGKSJDVKEW-UHFFFAOYSA-N 438.618 4.933 0 40 IJAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)[C@H](C)C4)nc23)cc1 44167993 ZEPVAZHGPGNHOJ-GOSISDBHSA-N 430.577 4.984 0 40 IJAB O=C(NCCc1cccs1)C1CCN(C(=O)NC2CCC(c3ccccc3)CC2)CC1 63401693 OFTCGMIGOWZQOF-UHFFFAOYSA-N 439.625 4.555 0 40 IJAB Cn1cc(CN2CCC([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)c2cc(F)ccc21 72394586 ATGOVMQZUYARCF-OAQYLSRUSA-N 442.604 4.890 0 40 IJAB O=C(NC1CC1)[C@H](NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1 84544628 POCANYUJMUGOJT-HHHXNRCGSA-N 436.559 4.708 0 40 IJAB COc1cc(OC)c([C@H]2Nc3nonc3N=C3C[C@H](c4ccccc4)CC(O)=C32)cc1OC 102832988 ZIRQMJOMGXZTBH-RCDICMHDSA-N 448.479 4.724 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(Cl)c2)cc(I)c1OCC 107863608 MIKPSOPWXZTBHU-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 223132342 MAMJZSRSZZNYAY-MRXNPFEDSA-N 435.395 4.910 0 40 IJAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)c1ccc2c(c1)CCCC2 223139312 FENQUXGHEGJQNZ-HXUWFJFHSA-N 432.611 4.675 0 40 IJAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1 223158896 OPWJXTPFNZQAGA-FQEVSTJZSA-N 448.588 4.556 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1 223268835 VDKTWWUWYHENOH-GOSISDBHSA-N 448.966 4.972 0 40 IJAB CCc1ccc(CC)c(CNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 223771159 LAGVYXBEWFYCKV-UHFFFAOYSA-N 436.577 4.567 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3c(F)cccc3F)ccc2C)cc1 224310105 BKWGFMQIXBFFHJ-UHFFFAOYSA-N 430.476 4.659 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F 225242623 JRVFJOYVOBTQGD-IAGOWNOFSA-N 434.552 4.530 0 40 IJAB Cc1ccc(C)c(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](C(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 245231910 MXEZMQUEUVUWMA-YJEDKTMASA-N 427.932 4.637 0 40 IJAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](c3cc(-c4ccccc4)cc(C)n3)C2)cc1 257323816 WLYFPFCUPRHWRP-OAQYLSRUSA-N 449.576 4.584 0 40 IJAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(C[C@H](O)CC)n1 257327577 XBXJCOGLKMXYOK-LJQANCHMSA-N 426.488 4.543 0 40 IJAB Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1NC(=O)c1ccc(Cl)cc1 408620865 KBINSGPTSWLNJJ-UHFFFAOYSA-N 440.952 4.648 0 40 IJAB Cc1ccc(CSCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 409365095 YRVFVJGZLJCFNQ-UHFFFAOYSA-N 426.611 4.905 0 40 IJAB Cc1cc(N2CCSCC2)ccc1NC(=O)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1 589730756 VXNVNRZHWVODDY-NRFANRHFSA-N 449.979 4.946 0 40 IJAB C[C@H](NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F)c1ccccc1 751840 BWEOYLVIUUWACN-KRWDZBQOSA-N 428.467 4.755 0 40 IJAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NC3CCCCC3)cc2c1 916818 XIDFQIBYKYDVFP-UHFFFAOYSA-N 434.609 4.695 0 40 IJAB CCOc1ccccc1-c1csc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)n1 937574 UPADPMDJSLEHGF-UHFFFAOYSA-N 436.489 4.641 0 40 IJAB Cc1ccc2c(c1)cc(CN(C(=O)NCc1ccccc1)C1CCCCC1)c1nnnn12 1376903 FJWNKAUQMPSGQP-UHFFFAOYSA-N 428.540 4.630 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)CSc1nc2nc(C)c(Br)cc2[nH]1 2451289 RXQCNBUQPKVPIB-UHFFFAOYSA-N 425.739 4.721 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc2c1CC[C@H](C)C2 3244815 PKJNXLTWKZIGLX-ZDUSSCGKSA-N 441.578 4.724 0 40 IJAB O=C1CC2(CCCCC2)CC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 3265403 XONRCSCDFJVHAQ-UHFFFAOYSA-N 446.956 4.745 0 40 IJAB Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(Br)c1 3338486 QCGZRCUZJHAGOU-WEVVVXLNSA-N 440.240 4.554 0 40 IJAB CSc1nc2ccc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc2s1 3405366 PTYDQTUITGATBS-UHFFFAOYSA-N 429.542 4.648 0 40 IJAB O=c1c(=O)n(Cc2ccccc2)c2ccc(Cl)cc2n1CCSc1ccccc1F 3408148 IDYDLJGZTCQLOU-UHFFFAOYSA-N 440.927 4.796 0 40 IJAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1c(Cl)cccc1Cl 3483781 SAYFUWDMHINZKH-UHFFFAOYSA-N 433.247 4.634 0 40 IJAB COc1ccc(S(=O)(=O)N[C@H](C)CCc2cn(Cc3ccccc3)c3ccccc23)cc1 3765582 DDOGTLPQQQMUGR-HXUWFJFHSA-N 448.588 4.998 0 40 IJAB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccco1 4122009 HDBUINUQKOHOBY-UHFFFAOYSA-N 437.368 4.554 0 40 IJAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2C)C2CCCCC2)c(C)c1 6868415 QTFCATLXQBNEAN-UHFFFAOYSA-N 428.598 4.882 0 40 IJAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@@H](C)CCc3ccccc3)c(=O)c12 8862081 CDAZFAQVIWVWGN-KRWDZBQOSA-N 431.561 4.571 0 40 IJAB CC(C)OC(=O)c1ccc2nc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)sc2c1 8903624 MWRSCZCXYOMPFW-UHFFFAOYSA-N 430.354 4.809 0 40 IJAB CCC(=O)c1ccc(OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 9056452 ZVCLWQKZGYBGDM-UHFFFAOYSA-N 437.517 4.724 0 40 IJAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1CCc1ccccc1 9058077 GZGCPCVPRSCTAB-UHFFFAOYSA-N 431.565 4.513 0 40 IJAB Cc1c(CCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)oc2c(C)c(O)ccc12 9410112 DTUFWOMOIQMVSR-UHFFFAOYSA-N 438.911 4.542 0 40 IJAB CCc1ccc(N2C[C@@H](C(=O)Nc3c(/C=C/c4ccc(OC)cc4)noc3C)CC2=O)cc1 9592406 RPLJWLOGPJBQDU-PCLFDXGNSA-N 445.519 4.716 0 40 IJAB O=C(c1ccc(Cl)cc1)c1cn(Cc2ccccc2F)c2cc3c(cc2c1=O)OCCO3 9610742 SCIXGRPOMQRBBX-UHFFFAOYSA-N 449.865 4.845 0 40 IJAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@@H]1c1nc2ccccc2s1 9867712 LSGNLRMORVVOQD-MRXNPFEDSA-N 440.525 4.941 0 40 IJAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cccc(C)c3)c2c1 10273878 YLDGULICGGIAEQ-UHFFFAOYSA-N 427.504 4.569 0 40 IJAB CCOc1ccc([C@H](C)NS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1OCC 10544003 KDIRFKZEBKDLCC-ZDUSSCGKSA-N 432.369 4.971 0 40 IJAB O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 11692844 QWTGVZIUYAGKCK-KGLIPLIRSA-N 429.303 4.675 0 40 IJAB biogenic COc1ccc(COC[C@@H](O)Cn2c([C@@H](C)Oc3ccccc3)nc3ccccc32)cc1 12506868 PPKDLALMYMYESJ-CTNGQTDRSA-N 432.520 4.763 0 40 IJAB CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(NC(C)=O)ccc1C 12605362 HQSHHRICGFSAHC-UHFFFAOYSA-N 430.448 4.562 0 40 IJAB Cc1cc(C)c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1 12866291 PQWAPNWVOUYWMB-UHFFFAOYSA-N 440.897 4.521 0 40 IJAB COc1ccc([C@@H](NC(=O)COc2c(Cl)cc(C(=O)O)cc2Cl)C(C)C)cc1 12925855 KEXZMVVKPCMPJM-SFHVURJKSA-N 426.296 4.593 0 40 IJAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 13714209 KRQORUMZGUNJPE-VABKMULXSA-N 432.907 4.954 0 40 IJAB Cc1nc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)c(C(N)=O)c(C)c1C 14200725 DEGNHJZZWYNIRX-UHFFFAOYSA-N 441.622 4.803 0 40 IJAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(Cc4ccc(Cl)cc4)CC3)C2=O)cc1 15084282 VNAWPKITNHQNFL-QHCPKHFHSA-N 440.971 4.715 0 40 IJAB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)c1ccc(OC)cc1OC 15953730 PRLICLKVJOQTML-LJGDZFJRSA-N 439.552 4.611 0 40 IJAB biogenic CCOc1ccccc1-n1nnc(C(=O)OCc2nc(-c3ccc(C)cc3)oc2C)c1C 16845707 UVGWHTJBFYFBDG-UHFFFAOYSA-N 432.480 4.603 0 40 IJAB Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3O)nc2c1 17097550 NAASKVMZIMDBDB-UHFFFAOYSA-N 431.517 4.873 0 40 IJAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cc3ccc(OC)c(OC)c3)c2C(N)=O)C1 19641907 FCSLLVOCVHWLOF-OAHLLOKOSA-N 444.597 4.587 0 40 IJAB CC(C)CC(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 19646871 WNKLCDVAWQVPKZ-UHFFFAOYSA-N 448.342 4.822 0 40 IJAB CC(C)CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21 20064202 YXAHXKHOVJKSRZ-QHCPKHFHSA-N 438.369 4.712 0 40 IJAB biogenic Cc1cc(NC(=S)NC(=O)c2ccccc2Br)ccc1-c1ccc(CO)o1 20151769 RUTZAAKOSNLIGN-UHFFFAOYSA-N 445.338 4.637 0 40 IJAB COc1ccc(CCNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1OC 21185525 YYPZENSIEXPQIV-UHFFFAOYSA-N 448.350 4.536 0 40 IJAB COc1ccc(C2=NN(C(=O)CN3CCSc4ccccc43)[C@H](c3ccco3)C2)cc1 23814474 YYPYZURQAORUGO-NRFANRHFSA-N 433.533 4.578 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(=O)N1CCCCC1 26115736 CUSGDVMHBJWSLK-UHFFFAOYSA-N 440.590 4.989 0 40 IJAB C[C@H](NC(=O)CCc1ncc(-c2ccc(F)cc2F)o1)c1ccc(NC(=O)C2CC2)cc1 27292334 IYNQYJMJRRLVRL-AWEZNQCLSA-N 439.462 4.778 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3n2)cc1 27902580 UECHLBQIEBZBDJ-UHFFFAOYSA-N 430.508 4.744 0 40 IJAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1Cl 30902139 JJECUIOINRLWED-QFIPXVFZSA-N 444.922 4.849 0 40 IJAB CN(Cc1ccc(Br)cc1)C(=O)c1nn(-c2ccccc2F)c2c1CCC2 32039696 XAYAKKHEFAQHDO-UHFFFAOYSA-N 428.305 4.535 0 40 IJAB CC(C)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2Cl)c2cc(F)ccc21 32104460 WUGGVSPIQKILEY-QHCPKHFHSA-N 438.890 4.945 0 40 IJAB COCCn1c(SCc2ccccc2Cl)nc2c(-c3ccccc3)cn(C)c2c1=O 33273991 OJQQZTSQIMDRED-UHFFFAOYSA-N 439.968 4.994 0 40 IJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 33625645 OTMKNOJOUMTEEV-UHFFFAOYSA-N 425.271 4.975 0 40 IJAB Cc1cccc(OCc2nnc(SCC(=O)Nc3csc(-c4ccccc4)n3)o2)c1 38773096 JSKWHCCWZBEPGE-UHFFFAOYSA-N 438.534 4.811 0 40 IJAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)NCc2ccccc2Cl)C1 44803752 FVNWRRLLYWWUII-GOSISDBHSA-N 438.959 4.605 0 40 IJAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc4ccccc4n3)ccc2Cl)C1 48231143 QWTQTLWUAZGOEJ-OAHLLOKOSA-N 443.956 4.561 0 40 IJAB O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)Nc1ccccc1C(F)(F)F 49002865 DBDBRKSSOAZWAH-UHFFFAOYSA-N 429.423 4.783 0 40 IJAB Cc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NC2CCCC2)C3)no1 49171902 NQDKQAIFWJLQBH-GOTSBHOMSA-N 434.584 4.646 0 40 IJAB biogenic,in-vitro CC(=O)c1ccc(N2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 58219011 MOSHVHFHZWOYPU-RUZDIDTESA-N 431.511 4.530 0 40 IJAB O=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 61460561 BYTFVNRSBPXBJV-UHFFFAOYSA-N 425.366 4.968 0 40 IJAB Cc1nc(-c2ccccc2F)sc1[C@H](C)NC(=O)Nc1ccc(C(N)=O)c(Cl)c1 72305857 ADLWSBDOFIXUBA-NSHDSACASA-N 432.908 4.893 0 40 IJAB Cc1csc(Nc2cccc([C@@H]3CCCN3C(=O)c3ccc4c(c3)CCCN4C)n2)n1 72375905 SBGNZMLUDSISOH-NRFANRHFSA-N 433.581 4.950 0 40 IJAB COc1ccc(CN2C[C@@H](c3cc(C(F)(F)F)[nH]n3)[C@H](c3ccccc3)C2)cc1OC 72395573 OYIKMDBNNLYIMB-ZWKOTPCHSA-N 431.458 4.829 0 40 IJAB CCCOc1c(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)cc1OCC 78976131 YWTPHLNVEFRSIM-UHFFFAOYSA-N 429.904 4.550 0 40 IJAB Cc1cc(N2CCC(NC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)CC2)ncn1 79045555 QSMJWXVRCMZXEI-UHFFFAOYSA-N 439.519 4.506 0 40 IJAB COc1cc([C@@H]2SCC(O)=Nc3ncn(-c4cccc(Br)c4)c32)ccc1O 95472840 APMBPFJXBGXEKS-SFHVURJKSA-N 446.326 4.773 0 40 IJAB O=C1[C@@H]2C[C@@H](CN2C2CCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111954 WCMVKPSKRUORCG-ICSRJNTNSA-N 432.442 4.506 0 40 IJAB biogenic,in-vitro O=C1C[C@H](c2cccc3nccnc23)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96113711 UUFICDOYPMPUFA-MRXNPFEDSA-N 436.423 4.550 0 40 IJAB biogenic CCOc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 102739541 BVWGGNMNALAHCY-YTFSRNRJSA-N 448.906 4.790 0 40 IJAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccccc4Br)o3)cc21 103173681 LPXDEYDZLDXKJB-JTQLQIEISA-N 444.310 4.530 0 40 IJAB CC(C)Oc1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1 219180329 BKLRPMRXYGJRPW-UHFFFAOYSA-N 448.544 4.652 0 40 IJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 219381575 CXACPNFDJIXDTG-KRWDZBQOSA-N 444.329 4.590 0 40 IJAB CC[C@@H](NC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223062031 BARRZFDPNJPXQX-OPAMFIHVSA-N 449.016 4.641 0 40 IJAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(O)cc1 223849625 WJEIPKACLZRGMU-ZEQRLZLVSA-N 442.544 4.764 0 40 IJAB Cc1cc(C(=O)N(C)Cc2ccccc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224002097 OPBPHUMYESJYHE-UHFFFAOYSA-N 428.941 4.721 0 40 IJAB Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 224074659 VACPBFNXKXIGMK-LJQANCHMSA-N 428.548 4.625 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(C)c1C 224281340 DJKYXKPQMDRHON-XMMPIXPASA-N 436.596 4.857 0 40 IJAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc2ccccc12 224635207 VDEFKZVTMHGFGP-GOSISDBHSA-N 438.955 4.814 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 224731379 RCSAOBCCHPYYQF-LJQANCHMSA-N 430.976 4.588 0 40 IJAB CCOC(=O)CN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 224944852 LMTCVTGUCUFFPU-UHFFFAOYSA-N 446.352 4.539 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1Cl 224978810 LIKGUZPWQVWTSV-QGZVFWFLSA-N 449.016 4.525 0 40 IJAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225445658 DTXLRRWVMPDAST-QFIPXVFZSA-N 445.003 4.712 0 40 IJAB Cc1nc(-c2ccc(S(=O)(=O)NCC3(c4ccc([C@H](C)O)s4)CCCC3)cc2)co1 225684805 GFFARMNEBAJNJP-HNNXBMFYSA-N 446.594 4.555 0 40 IJAB O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@@H]21 257198795 IKNIRVYOYACPMV-VQDLLJBESA-N 437.971 4.629 0 40 IJAB COc1ccccc1NC(=O)COc1ccc(CNc2cccc(Cl)c2)cc1OC 408553669 BGKNGEUZFHMREO-UHFFFAOYSA-N 426.900 4.987 0 40 IJAB O=C(C(=O)N1CCCCC1)c1cn(Cc2ccc(Br)cc2)c2ccccc12 408571071 NFTKZLPBCKQENF-UHFFFAOYSA-N 425.326 4.647 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)cc1 408670835 JLXIASFHMWPKSF-MALNDZBISA-N 428.532 4.765 0 40 IJAB Cc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 408906035 CGBFLVGCDROCBQ-UHFFFAOYSA-N 428.941 4.867 0 40 IJAB O=C(Cc1csc(-c2ccccc2Cl)n1)NCCc1nc(-c2ccncc2)cs1 522475984 LFBSCMBOVPSRRP-UHFFFAOYSA-N 440.981 4.883 0 40 IJAB CCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(Cc2ccncc2)CC1 585166470 PGMXPGKKYROLBB-UHFFFAOYSA-N 431.555 4.849 0 40 IJAB CCCN1CCCCCOc2ccc(C(=O)N3CCOCC3)cc2Cc2cccc(c2)C1 643580229 RUNXYLBPKGVYAA-UHFFFAOYSA-N 436.596 4.525 0 40 IJAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(CNc3cccc(Cl)c3)o2)cc1 786263 QHXQPMFXNMOHTB-CYBMUJFWSA-N 430.917 4.657 0 40 IJAB COc1ccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)o2)cc1 925134 RCXFXNHJUXXMES-UHFFFAOYSA-N 439.324 4.728 0 40 IJAB Cc1nc2sc3c(c2c2nnc(SCc4ccc5c(c4)OCO5)n12)CC(C)(C)OC3 1247305 OUTRDZVNTLHMDN-UHFFFAOYSA-N 440.550 4.520 0 40 IJAB COc1ccc(Br)cc1/C=C1\N=C(c2ccccc2Br)OC1=O 1511090 AWJYVAZFSNEDSW-ZROIWOOFSA-N 437.087 4.565 0 40 IJAB CC(C)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc3ccccc23)C1=O 2102455 XIEBXVRFXOBWTA-IGKIAQTJSA-N 437.543 4.662 0 40 IJAB biogenic Cc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1 2182822 SHNZSZZHFNZHMO-ABBNRAPFSA-N 448.591 4.936 0 40 IJAB O=C(COc1ccccc1C(=O)N1CCc2ccccc21)Nc1cccc(C(F)(F)F)c1 2652520 GIPSTFVQCVJDKR-UHFFFAOYSA-N 440.421 4.926 0 40 IJAB C[C@@H](OC(=O)c1ccccc1Br)C(=O)Nc1nc(-c2ccccc2)cs1 3296387 BYHAKPWVXVCPJF-GFCCVEGCSA-N 431.311 4.757 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2ccccc2c1=O 3544751 YVKZXGPUECKLQE-GOSISDBHSA-N 441.556 4.764 0 40 IJAB COc1cccc([C@@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@H]2C)OCO4)c1OC 5956653 ZTDFKWAUUJWEMX-ZFNHMYRTSA-N 434.492 4.536 0 40 IJAB CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1C 8961242 WNLLHRMERBAOAJ-UHFFFAOYSA-N 438.505 4.861 0 40 IJAB COc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)c(OC)c1 9100555 HLBFGSANUHGMNM-UHFFFAOYSA-N 443.503 4.780 0 40 IJAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)Nc2cccc(F)c2)cc1 9101112 YONKVUARNAHCBF-KRWDZBQOSA-N 425.485 4.602 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccccc1Cl)S2 9294987 FIWYDTFIZBIORY-OALUTQOASA-N 427.961 4.590 0 40 IJAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)c1 9364282 MQPSOSBFBDNWLX-UHFFFAOYSA-N 442.610 4.732 0 40 IJAB O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)Nc1ccccc1C(F)(F)F 9414961 NNGGEIKREFITFK-UHFFFAOYSA-N 447.417 4.680 0 40 IJAB CCOC(=O)COc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 9731269 ZXLCPQOMZIDKGQ-YADARESESA-N 434.517 4.932 0 40 IJAB COc1ccc(-c2cc3ncn(CC(=O)N[C@H](c4ccccc4)C(C)C)c(=O)c3s2)cc1 11294747 HAAGBCPMSUMHAU-QHCPKHFHSA-N 447.560 4.647 0 40 IJAB COc1ccc(-c2c(C)c3cc(OCC(=O)OC(C)(C)C)ccc3oc2=O)cc1OC 11866212 NYULXCIXLIIHJO-UHFFFAOYSA-N 426.465 4.506 0 40 IJAB biogenic O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1)c1ccco1 11916198 YTUZNRKEUVBHLD-UHFFFAOYSA-N 432.501 4.927 0 40 IJAB CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)Cc3ccc(F)cc3)C1)N2 12181852 LFDHSEPQTHSBFH-NZSAHSFTSA-N 448.533 4.791 0 40 IJAB O=C(COC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)Nc1ccccc1 12376712 SDVGZMCQKLHSKW-UHFFFAOYSA-N 439.427 4.945 0 40 IJAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCC(c2ccccc2)CC1 12521266 ZSFLNHMVFVBRTC-UHFFFAOYSA-N 438.524 4.646 0 40 IJAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)OCc2cc(Cl)cc3c2OCOC3)CC1=O 12529278 UWZZWGBTLWJBLV-CVEARBPZSA-N 443.927 4.816 0 40 IJAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)s1 12592331 PAMNDVOOJHDGHF-JKSUJKDBSA-N 442.610 4.908 0 40 IJAB CCOC(=O)c1c(NC(=O)C(=O)c2c(-c3ccccc3)nc3ccccn23)sc(C)c1C 12621561 FYSGOIDJUXKAPW-UHFFFAOYSA-N 447.516 4.678 0 40 IJAB Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccs2)CC3)no1 12816175 OIPHBMDKBMICRI-NTCAYCPXSA-N 445.500 4.875 0 40 IJAB COc1ccc(Br)cc1-c1nc(COc2ccc(CC(=O)O)cc2)cs1 12852244 ZFIQVDQBEPOYAM-UHFFFAOYSA-N 434.311 4.787 0 40 IJAB Cc1cc(C)n(CCCNC(=O)c2cccnc2Sc2ccc(Br)cc2)n1 12916526 WPJRDSWYKSHRAC-UHFFFAOYSA-N 445.386 4.629 0 40 IJAB Cn1c(-c2ccccc2Cl)nn(CN2CCC(C(=O)c3ccccc3)CC2)c1=S 12933522 NZTCPVOBBOEBBQ-UHFFFAOYSA-N 426.973 4.824 0 40 IJAB Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1 13074427 APDAGNQRMGBONW-IBGZPJMESA-N 430.504 4.590 0 40 IJAB COc1ccccc1NC(=O)Nc1cc(C)cn(Cc2ccccc2Br)c1=O 13564750 MAGKYTQKJAIECO-UHFFFAOYSA-N 442.313 4.620 0 40 IJAB O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1cccc(C(F)(F)F)c1 15049643 ZYTWFSFNSNBGFY-IUXPMGMMSA-N 445.422 4.862 0 40 IJAB COc1ccc(-c2nc3c4c(C)c(C)n(-c5ccc(C)c(C)c5)c4ncn3n2)cc1OC 15842356 CHGVUEMTOIXNSV-UHFFFAOYSA-N 427.508 4.986 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2cccc(F)c2)sc2c1CC[C@H](C)C2 16043482 OYFUGLAAPPJEMK-LSDHHAIUSA-N 432.561 4.648 0 40 IJAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1C[C@H]1CCCO1 16753279 YJYDBNMPKNIQRF-ASSNKEHSSA-N 444.318 4.813 0 40 IJAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc(F)cc3)n2Cc2ccco2)cc1 16789370 FDHQDJQIYBDYQA-UHFFFAOYSA-N 437.496 4.921 0 40 IJAB COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1OC 16959991 BAYBWLFJVWMJSW-UHFFFAOYSA-N 446.916 4.639 0 40 IJAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(Br)c1 17097872 LLXBFLKTAWZIPG-UHFFFAOYSA-N 432.387 4.562 0 40 IJAB CC(C)(C)C1CCN(Cc2c(C3CCN(C(=O)C4CCC4)CC3)[nH]c3nccnc23)CC1 19082370 KHEYMLHAGSUQIP-UHFFFAOYSA-N 437.632 4.722 0 40 IJAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC[C@H]1c1nnc(-c2cccs2)o1 19331157 OTFCAHRFSNOXSD-AWEZNQCLSA-N 443.472 4.733 0 40 IJAB CCCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1 19503602 ZOJWQXOBMKNBSE-NDEPHWFRSA-N 441.575 4.658 0 40 IJAB COc1cccc(CN2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1OC 19565060 KFVDEMRZBYXKAA-UHFFFAOYSA-N 435.446 4.947 0 40 IJAB CCc1c(C)sc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)c1C(=O)Nc1ccccc1 19632083 KZXSFHJRRITBNS-NRERDWFFSA-N 440.565 4.947 0 40 IJAB CCn1c(CN2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccccc2)nc2ccccc21 19689347 VZJVJULHDACBLP-HSZRJFAPSA-N 426.568 4.916 0 40 IJAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCN2C(=O)COc2ccccc2)n1 19689583 VLGNABMIKVGNMX-NRFANRHFSA-N 436.943 4.606 0 40 IJAB O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCO1 19740009 QIPXKBYZIOYCJF-QHCPKHFHSA-N 444.453 4.811 0 40 IJAB Cc1noc2nc(C3CC3)cc(C(=O)Nc3nc(CN4C[C@@H](C)C[C@@H](C)C4)cs3)c12 22296498 ORMRJAHDLCKUPG-BETUJISGSA-N 425.558 4.595 0 40 IJAB CCc1ccc(CN(Cc2cccnc2)C(=O)Cn2cc(C(=O)OC)c3ccccc32)cc1 26392717 YYRWMTFWCOGFLT-UHFFFAOYSA-N 441.531 4.614 0 40 IJAB COc1ccc(Br)cc1CN(C)C(=O)/C=C/c1ccc(OC(C)C)c(OC)c1 29288572 MDCWMOWFHIUXCE-YRNVUSSQSA-N 448.357 4.925 0 40 IJAB Cc1nc(NC(=O)COc2ccccc2Cl)sc1-c1nc(-c2cccs2)no1 31816569 FMYPFSSLNBXRMC-UHFFFAOYSA-N 432.914 4.901 0 40 IJAB Cc1ccc(-c2nnc([C@@H](C)Sc3nc(O)c4cnn(-c5ccccc5)c4n3)o2)cc1 32752772 WFPQFUKRMBGKSE-CQSZACIVSA-N 430.493 4.733 0 40 IJAB Cc1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccccc23)c(Br)c1 33172453 ATRZYQMGYRKZHG-UHFFFAOYSA-N 427.327 4.913 0 40 IJAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 38854379 DKSYZCBUBGGWKO-UHFFFAOYSA-N 448.394 4.982 0 40 IJAB Cc1ccc(-c2nnc(CCC(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)o2)cc1 39995542 SCATXTXSVIPUSA-UHFFFAOYSA-N 433.508 4.678 0 40 IJAB COCc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccccc1 40396467 FUCAFUAJRCLOPK-UHFFFAOYSA-N 449.514 4.582 0 40 IJAB O=C(NCc1ccc(F)c(Cl)c1)c1nnn(-c2cccc(Cl)c2)c1-c1ccncc1 49003469 HECQPXDIJASMDL-UHFFFAOYSA-N 442.281 4.705 0 40 IJAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 57316855 DODSTPVSFCZFGO-UHFFFAOYSA-N 434.367 4.940 0 40 IJAB Cc1cc(-c2cc(C(=O)N(Cc3cccnc3)C[C@H]3CCCO3)c3c(C)noc3n2)c(C)o1 70014939 QVRJLZFSOSOPEO-LJQANCHMSA-N 446.507 4.624 0 40 IJAB O=C(CCNc1ncc(C(F)(F)F)cc1Cl)Nc1ccc(Oc2ncccn2)cc1 72284301 JIYMVHAXEBCNOO-UHFFFAOYSA-N 437.809 4.777 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccc2)CC1 72345040 IXNBUHZAEWWXFX-UHFFFAOYSA-N 441.575 4.740 0 40 IJAB COc1c(C)cccc1C(=O)N1CCC[C@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)n2)C1 72375023 MTFQIAKBPKTEQO-FQEVSTJZSA-N 445.567 4.877 0 40 IJAB O=C(CCc1ccc(F)cc1)NC[C@H](NC(=O)CCc1ccc(F)cc1)c1ccccc1 78742858 ZDRWPLJOTHTQTO-DEOSSOPVSA-N 436.502 4.504 0 40 IJAB CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3NC(=O)c3ccsc3)nc2C1 84673772 UPGYTOZZKPMGLF-UHFFFAOYSA-N 425.535 4.864 0 40 IJAB CCc1noc(-c2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)cc2)n1 96346605 IGFKMCHUYHDCJV-UHFFFAOYSA-N 439.269 4.969 0 40 IJAB CCOc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 101098132 BVWGGNMNALAHCY-ZLNRFVROSA-N 448.906 4.790 0 40 IJAB Cc1cccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)c2C(=O)OC(C)C)c1 102344448 VLTWGNINTMPOKA-CAMMJAKZSA-N 439.533 4.750 0 40 IJAB C[C@@]1(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)C[C@H]2C=C[C@H]1C2 108569812 SAMXXYBRDFBIOA-VRXSFPRUSA-N 430.533 4.998 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(C)cc3C)cc2)cc1 113935968 VQCZUUKSHJPBDL-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 137898317 TXRSHHMVXUGFGP-UHFFFAOYSA-N 449.359 4.823 0 40 IJAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCCc2ccccc21 219479348 VKWMNIPVLDGQDY-UHFFFAOYSA-N 446.572 4.965 0 40 IJAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1 222545367 LRQABQNEFVPAGU-UHFFFAOYSA-N 432.904 4.865 0 40 IJAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 222940032 ODMVGMVPNREICV-FGZHOGPDSA-N 431.598 4.813 0 40 IJAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1C 224021880 FHHHDIUDBWFSCG-SANMLTNESA-N 428.576 4.704 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1 224518005 WIIDSNCFGJTIQT-OAQYLSRUSA-N 449.016 4.525 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1F 224818904 XJZYZNYLSTUMPW-QGZVFWFLSA-N 430.951 4.888 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(OC)cc1 225056304 FPJHNEUIDINUQA-VQTJNVASSA-N 442.625 4.569 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(Cl)c1 225205572 DELISPHJXZGADN-HZPDHXFCSA-N 437.367 4.704 0 40 IJAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 225407356 WAGYRMFYTRGADA-LJQANCHMSA-N 428.532 4.901 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 225572575 WSRGPSNPKHYACN-VWLOTQADSA-N 446.616 4.614 0 40 IJAB COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225906711 CMSKWNIVUVEOKH-INIZCTEOSA-N 437.367 4.539 0 40 IJAB S=C(NCc1cccnc1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 225941262 IPCHAQOIRMLHSG-UHFFFAOYSA-N 434.569 4.531 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3F)cc2)cc1Cl 408602120 HVTUHQCNOANOKY-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCn1c2ccccc2c2cc(NC(=O)CCCN(c3ccccc3)S(C)(=O)=O)ccc21 408695214 NVAMQSLXUYGEQD-UHFFFAOYSA-N 449.576 4.999 0 40 IJAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1 409392235 QLEOQSJPVJVBTM-UHFFFAOYSA-N 442.512 4.569 0 40 IJAB CC(C)C[C@H]1CN(Cc2ccc3c(c2)n(C)c(=O)n3C)CC[C@H]1Nc1cccc(Cl)c1 1848357342 JAMCHCMVZJDKPW-SIKLNZKXSA-N 441.019 4.879 0 40 IJAB Cc1cc2c(cc1C)n([C@@H]1CC(=O)[C@H]3OC[C@@H]1O3)c(=S)n2Cc1ccccc1Cl 1065638 RFAHFSKNQAUVLL-GIVPXCGWSA-N 428.941 4.746 0 40 IJAB Cc1ccccc1NC(=O)N(Cc1cccnc1)Cc1cc2cccc(C)c2n2nnnc12 1376849 OMSMSZVNUMLZPD-UHFFFAOYSA-N 437.507 4.524 0 40 IJAB CC(C)CCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 2422822 SFQZGXFUTPYKHJ-UHFFFAOYSA-N 428.945 4.699 0 40 IJAB Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)s2)c(C)c1 3279582 SWPCGFVTQOMSMJ-UHFFFAOYSA-N 428.539 4.636 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1Cc1ccccc1 3534854 DLOHALDJNRBJND-KRWDZBQOSA-N 432.549 4.864 0 40 IJAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 4087983 FTQIQFXIZMVZCU-UHFFFAOYSA-N 429.954 4.710 0 40 IJAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)cc2c1 6408551 FNUAGFGHDLALKT-QFIPXVFZSA-N 448.615 4.714 0 40 IJAB COc1ccc(NC(=O)c2sc3nc4c(c(-c5ccccc5)c3c2N)COCC4)cc1 8706670 OLRRIIGIFYVQTC-UHFFFAOYSA-N 431.517 4.879 0 40 IJAB COc1ccc(-c2cc(NC(=O)C[C@@H]3Sc4ccccc4NC3=O)ccc2OC)cc1 8750002 QSEQZACCVDWDSM-QFIPXVFZSA-N 434.517 4.812 0 40 IJAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(Cl)cc4)c3)o2)cc1 9062243 JOFNVZHETCIKJD-UHFFFAOYSA-N 448.866 4.903 0 40 IJAB Cc1nc2nc(CC(=O)Nc3ccc(Cl)cc3)nn2c(C)c1Cc1ccc(Cl)cc1 9134032 YEXFQTAOOUFJBS-UHFFFAOYSA-N 440.334 4.820 0 40 IJAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 9238263 UKKPKDMXECBKFZ-WOJBJXKFSA-N 447.951 4.996 0 40 IJAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc12 9427509 PNNLPQWVBYWCJR-CQSZACIVSA-N 443.594 4.586 0 40 IJAB CSc1nc2ccc3nc(NC(=O)c4coc5ccccc5c4=O)sc3c2s1 9434125 ULIDVEWBHBCIGO-UHFFFAOYSA-N 425.516 4.987 0 40 IJAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 9507521 WBVHVDIMXRQHMT-UHFFFAOYSA-N 447.520 4.584 0 40 IJAB Cc1ccc(Cl)c2sc(N(C[C@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522594 CAJHTSXXIVTSHD-OAHLLOKOSA-N 444.940 4.742 0 40 IJAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1F 9584955 WMPXZBJFOJGNSX-UHFFFAOYSA-N 445.899 4.513 0 40 IJAB COc1ccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc2c1 9604094 MCFGVPYYUHWMMU-UHFFFAOYSA-N 430.382 4.882 0 40 IJAB COc1cccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NCc3ccco3)[nH]2)c1 9674119 FEBYZKYZUCNDDC-UHFFFAOYSA-N 437.496 4.893 0 40 IJAB Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)cs2)cc1 9763785 HXVNSOLATNCQBK-UHFFFAOYSA-N 448.592 4.706 0 40 IJAB C[C@H](Sc1nncn1-c1ccccc1F)C(=O)NC(c1ccccc1)c1ccccc1 9794889 NBYNSXIOTHPAON-KRWDZBQOSA-N 432.524 4.793 0 40 IJAB O=C(c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9829727 DKIYPSULTYLSDT-UHFFFAOYSA-N 429.910 4.982 0 40 IJAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2)c2sccc23)c1 9970001 PMBCOSIIANPDKD-UHFFFAOYSA-N 435.534 4.532 0 40 IJAB CCN(CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cccc(Cl)c1 10233111 GYHWMNNYIXGLGV-JOCHJYFZSA-N 438.955 4.950 0 40 IJAB O=C(CCc1ccc2c(c1)OCO2)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10764211 WLYIZHCTZLZQIP-UHFFFAOYSA-N 443.478 4.656 0 40 IJAB COc1ccc(-c2cc(CSc3nnc(N4CCC(C)CC4)n3C3CC3)on2)cc1 11424708 ZCHKYDWHDCVGHZ-UHFFFAOYSA-N 425.558 4.805 0 40 IJAB COc1cccc2c1O[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1N=C(c3cccs3)C[C@@H]21 12130097 IFZHYUKJCNCGHH-JTSKRJEESA-N 437.908 4.759 0 40 IJAB CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CC[C@@H](CC)C2 12273892 XALRJZJNEJIXTJ-CYBMUJFWSA-N 425.506 4.798 0 40 IJAB CCOc1ccccc1NC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 12499956 AWNWELIACQHLQG-UHFFFAOYSA-N 441.641 4.579 0 40 IJAB CC(=O)N1CCc2cc(N[C@H](C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc21 12562231 WTCDLDLDAUVURR-LLVKDONJSA-N 425.838 4.707 0 40 IJAB O=C([C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1)N1CCCC1 12593759 OSHIMQLJFGSJSI-JOCHJYFZSA-N 441.560 4.785 0 40 IJAB Cc1cc(C)cc(N(C(=O)[C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cs2)c1 13012012 CJKAKKVLSBTNKN-KRWDZBQOSA-N 444.553 4.665 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)OCc3cn4cc(Cl)ccc4n3)c2Cl)cc1 13018557 OZOOTTAZDXMINS-UHFFFAOYSA-N 429.307 4.860 0 40 IJAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3cccs3)CC2)cc1 13071474 AXLVBEFAAXZYRE-OAQYLSRUSA-N 446.638 4.636 0 40 IJAB Fc1ccc(-c2nnc(SCc3cc(-c4ccco4)on3)n2C[C@H]2CCCO2)cc1 13121556 OZJZXOTVDWDDIH-QGZVFWFLSA-N 426.473 4.804 0 40 IJAB CCc1cccc2c(C(=O)[C@H](Sc3nnnn3C[C@H]3CCCO3)c3ccccc3)c[nH]c12 13163936 XEDJIPGIKYRRQX-WZONZLPQSA-N 447.564 4.612 0 40 IJAB Cc1csc(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)n1 13691696 LOJJPOCNZORBOF-UHFFFAOYSA-N 426.881 4.896 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2Cl)n1C 13870589 KULAFBYLTGVHBD-HNNXBMFYSA-N 430.961 4.956 0 40 IJAB CN(Cc1cnn(Cc2ccccc2)c1)Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S 14189763 DGSDSGSWAWDWEH-UHFFFAOYSA-N 438.988 4.606 0 40 IJAB Cc1ccccc1-n1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2ccccc2c1=O 14201056 XUYIALKNFGEVML-QFIPXVFZSA-N 429.545 4.616 0 40 IJAB Cc1cc(Cl)ccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14493186 POPPPCKDXGRQCX-UHFFFAOYSA-N 427.353 4.729 0 40 IJAB COc1cccc(CN(C(=O)Nc2ccccc2Cl)c2nnc3n2CCCCC3)c1 16769886 XGJZTFWJIFLEDV-UHFFFAOYSA-N 425.920 4.905 0 40 IJAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 17447826 IDZWYQUINQITDT-UHFFFAOYSA-N 443.528 4.726 0 40 IJAB COc1c(C)cccc1CN1CCC[C@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 19235959 YREZQDQNYOVKIQ-RBBKRZOGSA-N 435.593 4.843 0 40 IJAB O=C(Nc1nccs1)c1cc([C@@H]2CCN(C(=O)C3CCCCC3)C2)nc2ccccc12 19754380 VWEHWQITBLKPJU-QGZVFWFLSA-N 434.565 4.840 0 40 IJAB CC(=O)N1CCC[C@H]1c1nc(CN(C)Cc2ccc(-c3ccccc3)cc2)cc(N(C)C)n1 19760172 NXDXYMOPUNJPGH-VWLOTQADSA-N 443.595 4.525 0 40 IJAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(Cl)cc2C)cc1 20236315 LHUBUDVHMQUDLK-UHFFFAOYSA-N 446.931 4.930 0 40 IJAB CCCCC(=O)Nc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)c(Cl)c1 20582117 RQWWFHNDQRCKQM-UHFFFAOYSA-N 439.991 4.678 0 40 IJAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(SC)cc2)n2c1nc1ccccc12 20638341 HFTXQAXZYZDQIE-NHCUHLMSSA-N 437.565 4.674 0 40 IJAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc2ccc(C)nc12 21595396 NIPQEXMDACYSAH-UHFFFAOYSA-N 444.354 4.750 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N[C@H](C)c1ccc(F)cc1 23489372 GDHIICSJUKXLCS-OAHLLOKOSA-N 430.476 4.565 0 40 IJAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610591 YMKSMJBRDNTUNM-UHFFFAOYSA-N 442.968 4.674 0 40 IJAB COc1ccc([C@H](NC(=O)CSc2nc3c(c(C)c2C#N)CCC3)c2ccccc2)cc1 24851721 ZUTMYUXIDSTKIP-RUZDIDTESA-N 443.572 4.757 0 40 IJAB COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccco5)c4[C@H]3c3ccccc3)c2c1 31807138 KYIMMHCEXCRYDL-RUZDIDTESA-N 438.487 4.948 0 40 IJAB NC(=O)c1c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2 32125326 WRYRBBODNAVXGX-UHFFFAOYSA-N 442.393 4.550 0 40 IJAB Cc1cccc(-n2c(SCCn3c(=O)oc4ccccc43)nc3ccccc3c2=O)c1C 32777033 IBYYBEVGDKAZEG-UHFFFAOYSA-N 443.528 4.703 0 40 IJAB O=C(Nc1ccc(N2CCOCC2)nc1)c1ccccc1CSc1nc2ccccc2o1 32883638 PKPBHOCHAXNJQQ-UHFFFAOYSA-N 446.532 4.604 0 40 IJAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 36007358 LLGMNZJAUKGBDU-JFRXWTBNSA-N 439.533 4.670 0 40 IJAB COc1ccc2[nH]cc(C3=CCN(C(=O)CCc4nnc(-c5ccc(C)cc5)o4)CC3)c2c1 40093636 CYXMOUQQMSCIGQ-UHFFFAOYSA-N 442.519 4.783 0 40 IJAB Cc1cc2nc(NN)sc2c(C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 45890417 BGUVCJDKLDEOIN-JTQLQIEISA-N 425.341 4.912 0 40 IJAB O=C(CCc1ccccc1)NC1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 46775725 RTJUUPGHPODTPU-UHFFFAOYSA-N 426.560 4.559 0 40 IJAB COc1ccc(N2C(=S)N[C@@H](c3cccc(F)c3)C(C(=O)OC(C)C)=C2C)cc1OC 48253179 RUNLOPOIBHVTQN-NRFANRHFSA-N 444.528 4.504 0 40 IJAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)NCc1cccc(Cl)c1 57487331 UEVZTWUWPUPJIF-UHFFFAOYSA-N 427.291 4.828 0 40 IJAB C[C@@H](CC(=O)O[C@H](c1ccccc1C(F)(F)F)C(F)(F)F)NC(=O)C1CCCC1 72310824 KWJCPHTVEHUYSK-MEDUHNTESA-N 425.369 4.937 0 40 IJAB Cc1ccc2cc(C(=O)N3CCC(c4cc(C(F)(F)F)n5nc(C)cc5n4)CC3)[nH]c2c1 72340853 BOBFCXZGKQXYMF-UHFFFAOYSA-N 441.457 4.866 0 40 IJAB O=C(CN1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1)Nc1nccs1 72357706 ZFDBRANVEPWTHT-LJQANCHMSA-N 446.498 4.923 0 40 IJAB COCCOc1ccc(CN2C[C@@H](c3cc(C(F)F)n[nH]3)[C@H](c3ccccc3)C2)cc1 72395572 VOKCYJNVJKQTPQ-LEWJYISDSA-N 427.495 4.756 0 40 IJAB CCOCCCNCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 84801316 ZSIZYDJKPFNRDV-NFUVXALQSA-N 431.580 4.826 0 40 IJAB C[C@H](Nc1nc(-c2ccncc2)nc2ccccc12)[C@@H](O)c1ccc(Br)cc1 95389983 QIXALUGVHRCDFW-VBKZILBWSA-N 435.325 4.988 0 40 IJAB CN(C)C1CCN(c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3C(F)(F)F)cc2)CC1 95460126 FIMIZVWNANXAPX-RTWAWAEBSA-N 431.502 4.978 0 40 IJAB COc1cccc(COc2cccc(Cl)c2CN2CCC(O)(C(F)(F)F)CC2)c1 96003596 NWOIREPHWCRENR-UHFFFAOYSA-N 429.866 4.817 0 40 IJAB Cc1cc(-c2cnc(C(C)(C)C)nc2[C@H]2CC[C@H](CNC(=O)C[C@H]3CCCO3)CC2)on1 100743911 JQXHEZXCVPUQJC-CEXWTWQISA-N 440.588 4.697 0 40 IJAB C[C@H]1CN(Cc2ccc3oc(-c4cccc(I)c4)nc3c2)C[C@@H](C)O1 216839863 IOSLKOUPABJATC-OKILXGFUSA-N 448.304 4.709 0 40 IJAB CCCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 222998964 UDYSBKLHNVBZPW-SFHVURJKSA-N 430.976 4.615 0 40 IJAB CCCCc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)cc1 223121851 GWIGQUCLOZWWKV-UHFFFAOYSA-N 427.570 4.865 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCc2ccc(F)cc2)ccc1Cl 223956617 UHVBHXNJVQVDAH-UHFFFAOYSA-N 446.931 4.561 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224033292 NDVDPCZGZMHJKQ-OAHLLOKOSA-N 444.940 4.640 0 40 IJAB CC[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1ccccc1 224110483 AJAPBQWZWABWDZ-FQEVSTJZSA-N 436.577 4.510 0 40 IJAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 224157603 YLDGMHWGQJQENE-RUZDIDTESA-N 444.575 4.620 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3cccs3)cc2)cc1 224494061 BAZCPALBGPCLGR-UHFFFAOYSA-N 446.619 4.567 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(Cl)cc1 224518363 QWDGBYACNLRUQK-OAQYLSRUSA-N 449.016 4.774 0 40 IJAB Cc1cccc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1C 225002725 RDXZFDZTOFGHCV-JOCHJYFZSA-N 436.596 4.591 0 40 IJAB O=C(NCCSc1ccc(Cl)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 225280618 KEQVYKYGEWCJMM-HKWRFOASSA-N 426.925 4.612 0 40 IJAB COc1ccc(CN(C(=O)CSCc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225667308 SSRWWUOOIRPXSC-QGZVFWFLSA-N 449.016 4.524 0 40 IJAB Nc1nc2c(Br)cc(NC(=O)c3ccccc3Br)cc2s1 226310526 PLTWHOIRNLBPGH-UHFFFAOYSA-N 427.121 4.656 0 40 IJAB COc1ccccc1NC(=O)C[C@@H]1C(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)c2nc3ccccc3n21 248121132 AWIKYMLKYWIXID-XBDGOBDMSA-N 446.551 4.786 0 40 IJAB O=C(COc1ncnc2ccccc12)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257238660 HLYXBDSHLDWCJF-OAQYLSRUSA-N 448.910 4.605 0 40 IJAB CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCCN3CC3CCCCC3)nn2c1C 257272826 NEAXVXWEUGVNTL-HSZRJFAPSA-N 425.621 4.522 0 40 IJAB Cc1ccccc1CN1CCC[C@H](c2nc(C)c(CC(=O)NC3CCCCC3)c(C)n2)C1 257285906 PJJRNASKHYHWOK-QHCPKHFHSA-N 434.628 4.773 0 40 IJAB Cc1ccc2[nH]nc(C(=O)N3CC[C@H](c4cc(Nc5ncc(C)s5)cc(C)n4)C3)c2c1 257287494 PQFPDZZDMMOFDA-INIZCTEOSA-N 432.553 4.713 0 40 IJAB CCN(CC)C(=O)CN1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1 257303825 SIWQIVMPOBTIKA-UHFFFAOYSA-N 433.518 4.739 0 40 IJAB CCC[C@@H](C)NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 408627200 YJBSWMRBHORQEX-CQSZACIVSA-N 428.476 4.733 0 40 IJAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)c1 409212866 REWMVHYUDKMGGZ-CIAFOILYSA-N 439.533 4.810 0 40 IJAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409242615 XAKVDRXZUTYMSD-XDHOZWIPSA-N 428.916 4.929 0 40 IJAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1cccc(F)c1Br 504905645 LTIWNBCYZIPPAD-LJQANCHMSA-N 441.300 4.568 0 40 IJAB Nc1c(C(=O)Nc2cccc(Br)c2)sc2nc(-c3ccncc3)ccc12 1026440 RXPPKZWEALQUEU-UHFFFAOYSA-N 425.311 4.955 0 40 IJAB CCOc1ccc(CC(=O)Nc2c(C(=O)OC)oc3ccc(Cl)cc23)cc1OCC 1050065 CMPKDTIJTOVMFK-UHFFFAOYSA-N 431.872 4.851 0 40 IJAB COc1ccc(C)cc1-n1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O 2622367 LHMNMFPJPHVONQ-UHFFFAOYSA-N 447.560 4.633 0 40 IJAB COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(Cc3ccccc3F)c2cc1OC 2691224 TUFGHSYDIOBWOY-UHFFFAOYSA-N 435.426 4.576 0 40 IJAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1 3338421 JRBZWSOTULGXDD-UHFFFAOYSA-N 431.391 4.512 0 40 IJAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)n1N 3351804 YIFWUGJBISGRAK-UHFFFAOYSA-N 439.585 4.645 0 40 IJAB Nc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 4123152 MTXQJEROODZVNG-HSZRJFAPSA-N 441.314 4.583 0 40 IJAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 9126069 OSHKEBXMIFIOBD-UHFFFAOYSA-N 445.306 4.534 0 40 IJAB CN(C)S(=O)(=O)c1cccc(CSc2ncnc3scc(-c4ccccc4)c23)c1 9459981 HTPHVSCRKACGED-UHFFFAOYSA-N 441.603 4.901 0 40 IJAB COc1ccc(Br)cc1CN(C)Cn1nc(-c2cccs2)[nH]c1=S 9507682 ZORMNUIULCEKHO-UHFFFAOYSA-N 425.377 4.530 0 40 IJAB COc1cccc(NC(=O)[C@@H](Sc2nnc(Cc3ccccc3)n2C)c2ccccc2)c1 9512393 SLYNEJVYZDXFPV-QHCPKHFHSA-N 444.560 4.887 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F 9517640 IBPVLHNBHAUJHU-UHFFFAOYSA-N 447.417 4.704 0 40 IJAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1 9586598 RNTFJOIKOGNBCS-HTAPYJJXSA-N 440.465 4.924 0 40 IJAB Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccno2)c(C(=O)c2ccccc2)c1 10253903 CFXGAQLGXLZKNC-UHFFFAOYSA-N 425.444 4.719 0 40 IJAB CN(C(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1 10286135 VWBAPVGWBNIRNB-UHFFFAOYSA-N 428.941 4.583 0 40 IJAB Cc1cc(-c2cnc(C)nc2CN(Cc2ccccc2)C(=O)Cc2ccc(F)cc2)on1 12183056 WDSWGLQAUBQOPY-UHFFFAOYSA-N 430.483 4.659 0 40 IJAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2 12588385 CRVRBLBARNWRHP-UHFFFAOYSA-N 449.391 4.966 0 40 IJAB Cc1cc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)c(C)c1 12638006 LWDDOPRXWFGDBF-FQEVSTJZSA-N 440.569 4.668 0 40 IJAB CCc1ccc(C(=O)N(Cc2nnc(-c3ccccc3Br)o2)C2CC2)cc1 12860138 ODFXBDSECZOLSC-UHFFFAOYSA-N 426.314 4.866 0 40 IJAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nn(-c3ccccc3)c(=S)s2)cc1 12949431 OETBUZAUADMWBU-LBPRGKRZSA-N 430.580 4.741 0 40 IJAB C[C@@H]1CCCN(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)C1 12987882 GXEOWHZEJFBVKS-HUUCEWRRSA-N 434.993 4.585 0 40 IJAB O=C1NC2(CCCCCC2)C(=O)N1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 13112655 XMJBBCBHZYVHFO-FQEVSTJZSA-N 449.576 4.511 0 40 IJAB CCc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(F)cc4)n12)CCCC3 13499894 GCZIJDIOZUYOEE-UHFFFAOYSA-N 426.542 4.894 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccco1 13512276 UYRMVTKDLUIPFZ-UHFFFAOYSA-N 428.901 4.872 0 40 IJAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)Cc4ccccc4)cc3)C2=O)cc1C 13579181 ZJLKXUUOPXJGEN-QHCPKHFHSA-N 444.556 4.909 0 40 IJAB CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714222 ZHLIQLCXPKMOPS-MRXNPFEDSA-N 434.867 4.542 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019256 QJJGSGDCSBMTCH-GFCCVEGCSA-N 447.771 4.686 0 40 IJAB Clc1ccccc1CN1CCO[C@@H](CSc2nnc(NCc3ccccc3)s2)C1 14070200 GSSIDKMQVWVOFP-GOSISDBHSA-N 447.029 4.797 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)o1 14124485 NDTJMOAVVAIODU-UHFFFAOYSA-N 434.477 4.621 0 40 IJAB O=C(CSc1nnc(COc2ccc(Cl)cc2)[nH]1)Nc1ccccc1C(F)(F)F 14152725 ORPYVGAETAYNHU-UHFFFAOYSA-N 442.850 4.787 0 40 IJAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(S(=O)(=O)C(F)F)cc1 14244191 ADJLLJYGYYBFSP-UHFFFAOYSA-N 428.869 4.712 0 40 IJAB CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)C(=O)[C@H]2c2ccc(OC)cc2)cc1 15413054 VHELYVGPMALRQI-RUZDIDTESA-N 430.504 4.523 0 40 IJAB COc1ccc(Cl)cc1NC(=O)Cc1csc(NC(=O)Nc2ccccc2OC)n1 16047534 SJLQSDQVPDUJDT-UHFFFAOYSA-N 446.916 4.639 0 40 IJAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Cl)cc5)no4)ccn3n2)cc1C 16842760 KUMHREROIOGKMU-UHFFFAOYSA-N 431.883 4.532 0 40 IJAB COc1ccc(NC(=O)COc2cccc3ccc(N4CCC[C@H](C)C4)nc23)cc1OC 17245548 NPSWANNIMDWBPY-KRWDZBQOSA-N 435.524 4.506 0 40 IJAB CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3ccc4c(c3)CCC4)c2C1 19081527 COJLSXZHRMPCPP-UHFFFAOYSA-N 427.552 4.702 0 40 IJAB O=C(c1cccs1)N1CCc2nc(-c3ccncc3)nc(Nc3cccc(F)c3)c2C1 19294014 GDRCJZJNHXPWQB-UHFFFAOYSA-N 431.496 4.681 0 40 IJAB Cc1cc(-c2ccc(F)cc2)cc([C@H]2CCCN2S(=O)(=O)c2cn(C(C)C)nc2C)n1 19691366 RJSOHKRRAOEDDY-JOCHJYFZSA-N 442.560 4.808 0 40 IJAB CC(C)NC(=O)c1cccnc1[C@@H]1CCCN(C(=O)c2cc3c(s2)CCCCC3)C1 19709321 UVMMKPPTCONOEE-GOSISDBHSA-N 425.598 4.570 0 40 IJAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 20338477 UHIXLYYLEKLPKG-UHFFFAOYSA-N 434.561 4.709 0 40 IJAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21 20766801 OAQQNDLERABWNG-UHFFFAOYSA-N 444.915 4.873 0 40 IJAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1occc1CS(=O)(=O)c1ccccc1 22023972 ZQSSOXPRAIAKJB-UHFFFAOYSA-N 425.550 4.823 0 40 IJAB O=c1[nH]c(CN(Cc2cccs2)C[C@@H]2CCCO2)nc2scc(-c3ccccc3)c12 24001805 BTTYLRWEHFJMOK-KRWDZBQOSA-N 437.590 4.894 0 40 IJAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)ccc21 24107326 MUELMFWJVSLONL-UHFFFAOYSA-N 433.744 4.611 0 40 IJAB C[C@H]1Cc2cc(S(=O)(=O)N[C@H](C)CCc3ccccc3)ccc2N1C(=O)c1ccccc1 28207151 LYFIUCRVIGZDKF-UXHICEINSA-N 448.588 4.578 0 40 IJAB O=C(CSC1=NCCN1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 33528025 IOUZPVSIBHUNDE-KDDUWBTKSA-N 430.577 4.502 0 40 IJAB C[C@H]1CCN(C(=O)CCNC(=O)Cc2ccccc2)c2cc(C(F)(F)F)ccc2S1 36391701 UZIQPNINJDHLNO-HNNXBMFYSA-N 436.499 4.672 0 40 IJAB Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)c1 39768701 NRHYKJWIHQNFKA-UHFFFAOYSA-N 441.575 4.776 0 40 IJAB Cc1cccc(N2CCN(Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)c1 57427805 YNCZQBVEEKHUCX-UHFFFAOYSA-N 440.547 4.946 0 40 IJAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCN(CC3CCCC3)CC2)o1 58171651 QQJDXHKDNQPUGU-UHFFFAOYSA-N 432.568 4.825 0 40 IJAB O=C(c1ccc2c(O)[nH]c(=S)nc2c1)N1CCC[C@H]1c1cccc(Br)c1 63810964 SUOXPADYKWUDFP-INIZCTEOSA-N 430.327 4.738 0 40 IJAB Cc1cc(C)n(-c2ccc(NC(=O)Cc3cn4cc(Cl)cc(Cl)c4n3)cc2F)n1 69350555 UHMAOPMCWSIDQH-UHFFFAOYSA-N 432.286 4.764 0 40 IJAB COc1cccc(N(C)CCC(=O)N2CCC[C@H]2c2cccc(Nc3cccc(C)n3)n2)c1 72375865 CTEMWBRIMAGRMO-QHCPKHFHSA-N 445.567 4.727 0 40 IJAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Cl)cc1 100394725 CLLXHDYYNOMGRD-FJAKRLOMSA-N 442.298 4.567 0 40 IJAB CC[C@H](C(=O)Nc1ccccc1SC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220695910 REHNHOCMDZEYRI-MRXNPFEDSA-N 447.409 4.899 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 222902315 DNOIQMBELLOHKE-HSZRJFAPSA-N 426.626 4.852 0 40 IJAB C[C@@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222978747 RHEWGQASPZBTJY-QGZVFWFLSA-N 449.016 4.642 0 40 IJAB CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 223884630 MTVUBCDNDJUWOG-DNQXCXABSA-N 440.576 4.510 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 224003754 XBBGMMIHXUACLB-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cccc(Cl)c3)ccc2C)cc1 224057476 VMJBOBJLJINCCE-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224311464 LERFPPUIVBITIU-HXUWFJFHSA-N 436.577 4.928 0 40 IJAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1COCc1ccccc1 224357889 SQVNBRJMWKNIMW-UHFFFAOYSA-N 444.575 4.991 0 40 IJAB Cc1ccc(CCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1C 225142374 VSCPOXUCLGHHJV-UHFFFAOYSA-N 428.330 4.707 0 40 IJAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccc(F)cc2)CCCCC1 225548392 XKKZROFSXHPLBX-UHFFFAOYSA-N 440.559 4.767 0 40 IJAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(Cl)c1 225575445 PCURLYQPQFNLFI-INIZCTEOSA-N 436.980 4.654 0 40 IJAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3CN3CCCC3)n2)cc1 257212246 CCMWFTDMCBKCER-RUZDIDTESA-N 442.563 4.725 0 40 IJAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCc3ccccn3)CCOCC2)cc1 257280326 OKKQWPLUYRCDPF-UHFFFAOYSA-N 448.538 4.595 0 40 IJAB Cc1cc(Nc2nc(C)cs2)cc([C@@H]2CN(C(=O)c3cccc4cccnc34)CCO2)n1 257291398 QGTUWSJSUBLTJX-NRFANRHFSA-N 445.548 4.660 0 40 IJAB CCCOc1ccc(C(=O)O)cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1 257317725 VKWSLWPXOALSOH-ZDXQCDESSA-N 429.488 4.800 0 40 IJAB Cc1cc(Nc2ccc(F)cc2)cc([C@H]2CCN(C(=O)c3cc4nc(C)cc(C)n4n3)C2)n1 257338938 YZNHEQKCIQAPHJ-SFHVURJKSA-N 444.514 4.562 0 40 IJAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1Cl 408702810 OPUNWVYDUXIZPE-UHFFFAOYSA-N 441.380 4.975 0 40 IJAB Cc1noc(C)c1CN(Cc1c(C)noc1C)c1n[nH]cc1-c1cc(Cl)ccc1O 583651975 WNLNCBFKXSTNAA-UHFFFAOYSA-N 427.892 4.852 0 40 IJAB O=C(Cc1c[nH]c2ccccc12)Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1 585165077 BPRADYOOLXZFFR-UHFFFAOYSA-N 445.486 4.516 0 40 IJAB COc1ccc([C@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(C)C)cc1 604406006 XMWGZGZHKRWCFG-PMKNUOBQSA-N 437.628 4.997 0 40 IJAB biogenic COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3n2)c1 883786 CGMLVAFLZZCGBP-UHFFFAOYSA-N 448.351 4.954 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1 925211 UJTKRNBVFUGENI-UHFFFAOYSA-N 432.524 4.787 0 40 IJAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 1378168 BFGCDNOTHPGZTB-SFHVURJKSA-N 425.916 4.703 0 40 IJAB COc1cc2c(cc1OC)-c1cc(Oc3ccc(-c4ccccc4)cc3)nc(=O)n1CC2 2202677 OTIQEYFDAJWBDZ-UHFFFAOYSA-N 426.472 4.943 0 40 IJAB CC(C)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 2265008 LTWIOJOKKOAJRT-RJRNSMGGSA-N 431.985 4.693 0 40 IJAB CCOC(=O)[C@@](NC(=O)Nc1ccccc1)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 2311330 YIJKMDQLVKPBLI-KRWDZBQOSA-N 449.351 4.761 0 40 IJAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3)n2)cc1Br 2429881 PSFCRBUUEMMWBY-UHFFFAOYSA-N 448.367 4.708 0 40 IJAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccccc1OC(F)F 3263451 SHRMCJVFOVFQGI-UHFFFAOYSA-N 425.387 4.708 0 40 IJAB CCCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2cc(Cl)ccc2c1=O 3370443 LSVHGHUBOBHDIM-AWEZNQCLSA-N 443.956 4.782 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1F)c1ccc(Cl)cc1 8810075 UCJYWGVFGXNRHG-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1 8845303 RMSOXBTYIBCEIL-DFBJGRDBSA-N 447.535 4.685 0 40 IJAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 8862467 VHXDYGKLBFKAOV-UHFFFAOYSA-N 436.965 4.885 0 40 IJAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc([C@H](C)Oc3ccccc3F)o2)c1 9050409 XZVHXUYGFYQDID-KBPBESRZSA-N 429.473 4.671 0 40 IJAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccccc1Cl 9366319 ZFDXJMKAESYTCO-UHFFFAOYSA-N 444.969 4.515 0 40 IJAB O=C(Nc1ccccc1F)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 9661652 AWLIINPGXLIFRI-UHFFFAOYSA-N 438.462 4.579 0 40 IJAB Cc1cccc(NC(=O)CNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 9892741 OPIGEMLKYPJKMY-UHFFFAOYSA-N 425.496 4.718 0 40 IJAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 11140010 LAIISQYWKJIJTM-HXUWFJFHSA-N 448.350 4.513 0 40 IJAB Cc1nc2ccccc2n1CCC(=O)N1CCC[C@H](C(=O)c2cccc(OC(C)C)c2)C1 11664714 YVTZPXILXWURPB-NRFANRHFSA-N 433.552 4.644 0 40 IJAB CC1=C(CCN2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)C(C)(C)CCC1 12186618 XZOQUVBTDDZOEN-UHFFFAOYSA-N 441.641 4.715 0 40 IJAB COc1ccc(CCN(C)c2ncnc3c2[nH]c2ccc(Br)cc23)cc1OC 12661590 YNIQTSOEIBDJLB-UHFFFAOYSA-N 441.329 4.570 0 40 IJAB biogenic COc1cc(C(=O)NC[C@H](c2ccco2)N(C)C)ccc1OCc1ccc(Cl)cc1 12780656 YOOFNUVEJPCBQC-LJQANCHMSA-N 428.916 4.553 0 40 IJAB CC[C@H](C)c1ccc(-c2csc(NC(=O)Cn3nc(C)c4ccccc4c3=O)n2)cc1 12998161 FTDHNAOOGPRHEZ-HNNXBMFYSA-N 432.549 4.981 0 40 IJAB CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccco1 13114655 AEZZWECYNUWQGC-KRWDZBQOSA-N 444.944 4.525 0 40 IJAB CCOc1ccc2oc(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C)c2c1 13129379 VEUSPMKBXWHXKI-UHFFFAOYSA-N 437.370 4.834 0 40 IJAB O=C(CNCCc1ccc(F)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 13145763 LBGWKSIBRNOIOH-NRFANRHFSA-N 425.891 4.582 0 40 IJAB Cc1ccc(N(Cc2ccc(C(=O)N3c4ccccc4C[C@H]3C)cc2)S(C)(=O)=O)cc1C 13668818 BUJOOTJRGWZIQO-HXUWFJFHSA-N 448.588 4.861 0 40 IJAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 16491450 FZPJFIGPIZPMSY-UHFFFAOYSA-N 440.487 4.668 0 40 IJAB COc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 17099869 RYZLUEMRQGDEMM-UHFFFAOYSA-N 435.955 4.923 0 40 IJAB CCOC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1 17297171 CXLCKHDHMGGSLM-UHFFFAOYSA-N 427.551 4.888 0 40 IJAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 17305737 MNMHRRHTYKXWMA-ZDUSSCGKSA-N 437.853 4.571 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)c(C)c1 19132677 XYVOEZWKEUSDQB-YSTOQKLRSA-N 446.542 4.505 0 40 IJAB Cc1noc2nc([C@@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)F)c12 19564223 BXYKLJRTBPDVBE-CYBMUJFWSA-N 429.471 4.576 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCC2)ncc1C(=O)Nc1ccc(Cl)cc1 19764873 FXVNEKOMMFOXKX-HXUWFJFHSA-N 426.948 4.935 0 40 IJAB Cc1cc2nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(=S)n2c2ccccc12 22918049 NDDBNQRSANBKEN-UHFFFAOYSA-N 438.000 4.756 0 40 IJAB CSc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1C(=O)N1CCC(C)CC1 26118191 CAWREGVDUSNBGK-UHFFFAOYSA-N 432.611 4.698 0 40 IJAB CC1CCC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)CC1 28777789 HOKMZTVXTNEVBR-KOBHVQJXSA-N 437.971 4.857 0 40 IJAB Cc1ccc(N2C(SCc3ccc(Cl)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1 32640537 PUVPIZCLTOTEMO-ZWKOTPCHSA-N 441.405 4.577 0 40 IJAB COCCn1c(S[C@H](C)C(=O)c2ccc(OC(F)F)cc2)nnc1-c1ccccc1 32721560 SFUQUWYOZJLZJJ-CQSZACIVSA-N 433.480 4.556 0 40 IJAB O=c1oc2ccccc2n1CCSc1nnc(COc2ccccc2Cl)n1C1CC1 32777004 GGCUODVXZXXIHK-UHFFFAOYSA-N 442.928 4.546 0 40 IJAB O=C(CSc1cc(NCc2ccccc2Cl)ncn1)NCc1ccccc1Cl 33174849 BPKGNTZJNODFDE-UHFFFAOYSA-N 433.364 4.804 0 40 IJAB O=S(=O)(Oc1ccc2ccccc2c1/C=C1\SC(=S)N=C1O)c1ccccc1 33739160 WYONRKWWBSIAAR-PDGQHHTCSA-N 427.528 4.937 0 40 IJAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl 34771164 OSPIDPFZYXYNBW-APWZRJJASA-N 434.392 4.624 0 40 IJAB COC(=O)c1cc(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccc(Cl)cc2)ccc1Cl 40287812 DDJABVMTPJRVEH-LJQANCHMSA-N 445.306 4.683 0 40 IJAB N#Cc1c(-c2cccs2)cc(O)nc1SCC(=O)Nc1ccc(Br)cc1 40486365 PEEXEEDFHIGFOO-UHFFFAOYSA-N 446.351 4.881 0 40 IJAB COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 44948574 NDLULEDIBOKIEO-GOSISDBHSA-N 438.549 4.604 0 40 IJAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 59435643 CJWHGEYJGWFQKN-UHFFFAOYSA-N 442.968 4.786 0 40 IJAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)cc1 59488467 ADZZJPDRHCZSJD-HNNXBMFYSA-N 449.334 4.942 0 40 IJAB Cc1cc(C)c(NC(=O)COc2c(C)cc(Br)cc2Br)c(N)c1 70462918 YOVSPRHMIBMYGL-UHFFFAOYSA-N 442.151 4.737 0 40 IJAB CC(C)NC(=O)c1sc2ncccc2c1[C@H]1CN(Cc2ccc3ccccc3n2)CCO1 72383119 AWAGTIVXPHDFIE-OAQYLSRUSA-N 446.576 4.556 0 40 IJAB Cn1cc(CN2CCC([C@H](NC(=O)C(C)(C)C)c3nccs3)CC2)c2cc(F)ccc21 72394587 ATGOVMQZUYARCF-NRFANRHFSA-N 442.604 4.890 0 40 IJAB O=C(c1ccc(-n2cccc2)cc1)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77190944 CRMIZOYOUIKSFT-UHFFFAOYSA-N 438.409 4.786 0 40 IJAB Cn1nc2cc(Br)ccc2c1C(=O)NCc1ccccc1-c1ccsc1 96122915 AJCPCUFLCGZSOK-UHFFFAOYSA-N 426.339 4.994 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220738924 FFPWDEJSIWIKAB-UTKZUKDTSA-N 437.005 4.687 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222678300 XUMSNQCAFYLKFU-IBGZPJMESA-N 442.625 4.569 0 40 IJAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)c(C)c1 223067934 FGICTCHZOFSPTQ-YADHBBJMSA-N 441.000 4.843 0 40 IJAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1cc(C)ccc1C 223169506 IOWOJFUFGBGLER-MHZLTWQESA-N 442.603 4.931 0 40 IJAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1NS(=O)(=O)c1ccccc1 223192653 CQUBGDVVLUQLSI-GOSISDBHSA-N 434.561 4.776 0 40 IJAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 223420103 IWGNMAIETYIJHG-OAHLLOKOSA-N 443.396 4.562 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 223783062 XXHOIMRFDINUOC-UHFFFAOYSA-N 437.005 4.866 0 40 IJAB CCCOc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1 223791306 JQRGXDRYGFSZQP-CLCOLTQESA-N 446.547 4.897 0 40 IJAB Cc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223811697 UMIIOIQFVSFRFM-JOCHJYFZSA-N 436.596 4.939 0 40 IJAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl 223908458 FOSOISHRHLXVRN-ZDUSSCGKSA-N 443.758 4.579 0 40 IJAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1F 224193877 VIBGXPACAKKMED-VWLOTQADSA-N 446.566 4.923 0 40 IJAB C[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1 224408344 VBPZAEIMUQXXPZ-MRXNPFEDSA-N 428.941 4.674 0 40 IJAB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSc1ccccc1 224737516 AKYOSRLOXXDOAM-RUZDIDTESA-N 446.616 4.943 0 40 IJAB COc1cccc(CN(C(=O)Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224954136 XRRYLDMCWLURSW-SFHVURJKSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(F)cc1 225157280 KPOWYECVZMQAJD-QFIPXVFZSA-N 430.589 4.701 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225513793 IYYPTIIDUNLXKC-WIYYLYMNSA-N 430.976 4.749 0 40 IJAB O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 225576984 KQTYTVALBKLKNY-UHFFFAOYSA-N 428.960 4.502 0 40 IJAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C 225638403 QRPBNDAXRSOYRM-ZEQRLZLVSA-N 447.608 4.521 0 40 IJAB CNc1nc(-c2ccc(OC)c(NC(=O)c3cn4c5c(cccc5c3=O)C[C@@H]4C)c2)cs1 226093993 PRUPUOPALUGBBF-ZDUSSCGKSA-N 446.532 4.545 0 40 IJAB COc1cc(-c2nc3cc(N4Cc5ccccc5C4=O)cc(C)c3o2)cc(OC)c1OC 226286685 YEPBUUPCZODBAA-UHFFFAOYSA-N 430.460 4.989 0 40 IJAB Cc1ccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1 257260101 LBHIMBDZNIRCQQ-MHZLTWQESA-N 434.580 4.699 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](c2ccc(Cc3ccc(F)cc3)cn2)C1 257311860 ULHQQRDYAZZPRO-LJQANCHMSA-N 428.504 4.519 0 40 IJAB CC(C)Oc1ccc(CN2C[C@@H](c3nccs3)[C@]3(CCN(C4CCCC4)C3=O)C2)cc1 306123261 AITSJWHTYYFMJR-DHLKQENFSA-N 439.625 4.691 0 40 IJAB COc1cccc(CNC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1 408615716 RKYSKMMYUYSBJX-UHFFFAOYSA-N 439.309 4.640 0 40 IJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 408696053 ZFJXHQQFOIIZIZ-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 408925285 OLDMYOHCPLURKU-UHFFFAOYSA-N 430.913 4.710 0 40 IJAB CCOc1cc([C@H]2NC[C@@H](C(=O)O)S2)ccc1OCc1ccc(Cl)c(Cl)c1 408978895 OGJROQFILAMWCK-ROUUACIJSA-N 428.337 4.759 0 40 IJAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C(F)(F)F)c3)C2=O)c1C 409360831 OTBNWWORZLGWOC-LICLKQGHSA-N 434.439 4.997 0 40 IJAB O=C(Nc1cccc(C(=O)N2C[C@H](c3ccccc3)[C@@H]3COCC[C@H]32)c1)c1ccc(F)cc1 561176272 FLCFCKDSTUYRTO-DSNGMDLFSA-N 444.506 4.723 0 40 IJAB O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2Oc2ccc(F)cc2Cl)CC1 1651822805 ICGRYLXNDCLYHZ-UHFFFAOYSA-N 440.902 4.935 0 40 IJAB O=C1c2ccccc2C(=O)N1Oc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1 1437173 GVKKRQKNXABQQV-UHFFFAOYSA-N 443.850 4.585 0 40 IJAB COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2cccs2)cc1OC 2238497 DGQAUSHMFUXZGF-PKTZIBPZSA-N 444.516 4.570 0 40 IJAB CCn1c(=O)c2c3c(sc2n2c(SCc4ccccc4Cl)nnc12)CCCC3 2343351 JCSXOIHCHJVYCA-UHFFFAOYSA-N 430.986 4.950 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 2407113 APWJWTNHIYERST-LJQANCHMSA-N 449.558 4.966 0 40 IJAB O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1 2711709 OHKQLFHEWNILHX-UHFFFAOYSA-N 435.785 4.941 0 40 IJAB COc1cccc([C@H]2C[C@H](c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC 2919495 SHZHDSDHTWCNTP-HUUCEWRRSA-N 436.846 4.696 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1C 3421268 VMCIGBSKCMFEQE-KRWDZBQOSA-N 428.583 4.533 0 40 IJAB COc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Cl)cc2)cc1 4118318 CJMJSFMXVHEUKW-UHFFFAOYSA-N 442.876 4.890 0 40 IJAB COC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC(C)(C)NC2(C)C 4275277 GSZUFJJZPDQLRT-UHFFFAOYSA-N 426.582 4.825 0 40 IJAB Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 4574485 PWXIGFBSWXPZRS-DLBZAZTESA-N 442.581 4.949 0 40 IJAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1 4703979 ZQSCAKKZAKMOEM-UHFFFAOYSA-N 427.548 4.827 0 40 IJAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1OC(F)F)n2CC 6286723 JIXLJKPZYTVXLW-UHFFFAOYSA-N 449.479 4.565 0 40 IJAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2Cl)CC1 8832498 QKHNBPJSLVFQQB-UHFFFAOYSA-N 440.758 4.958 0 40 IJAB CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 8845249 XKOJUBFHVLTKPJ-DEOSSOPVSA-N 429.476 4.828 0 40 IJAB Cc1coc2c(C)c3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c3cc12 8878228 UVYBWRADQVJLAG-UHFFFAOYSA-N 446.478 4.986 0 40 IJAB biogenic COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccccc1CCc1ccccc1 9126222 OUZKTTWAXKKEJW-UHFFFAOYSA-N 436.939 4.845 0 40 IJAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(Cl)c1OC(C)C 9259880 QESKWBBIAMUZDW-OQLLNIDSSA-N 441.933 4.514 0 40 IJAB Cc1noc(C)c1COc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1 9339133 JXGHJLXYGJPWOM-RDPSFJRHSA-N 433.508 4.616 0 40 IJAB O=C1S/C(=C\c2cccc(Cl)c2)C(=O)N1CC(=O)N1CCCC[C@H]1c1cccnc1 9348817 DVBUNZWJNIQWJF-IZILLXMLSA-N 441.940 4.525 0 40 IJAB CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 9476954 XZPKOKGEHKCMDX-UHFFFAOYSA-N 441.531 4.803 0 40 IJAB COc1ccccc1CCNC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 9497497 ONKOQNIPCWQVNU-UHFFFAOYSA-N 440.547 4.932 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 9517641 IYHJEDGDXQWXEM-UHFFFAOYSA-N 447.417 4.704 0 40 IJAB CS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3ccc(F)cc3s2)cc1 10187538 CRBGGMSFZNKPBZ-UHFFFAOYSA-N 440.521 4.686 0 40 IJAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(Cl)c(Cl)ccc2s1 10218999 WVVWCFOPWVTHGD-UHFFFAOYSA-N 447.340 4.935 0 40 IJAB Cc1cc(-c2cc(O)nnc2C2CCN(C(=O)[C@H](C)c3ccc(CC(C)C)cc3)CC2)on1 12236882 IOHQGMKDKGVXGP-GOSISDBHSA-N 448.567 4.854 0 40 IJAB C[C@@H](c1nnc(SCc2nc(C(C)(C)C)no2)n1-c1ccc(F)cc1)N1CCCCC1 12537805 MLXLNZHGXHFFCH-HNNXBMFYSA-N 444.580 4.926 0 40 IJAB CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(C(=O)c1csnn1)c1ccccc1 12868087 UYBLYILPBIRFHZ-QGZVFWFLSA-N 428.583 4.601 0 40 IJAB CCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1C 13038181 KHIKROFELHHERG-UHFFFAOYSA-N 427.932 4.680 0 40 IJAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1 13141276 JWZYHWVZOBNUDO-UHFFFAOYSA-N 445.894 4.560 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)NC1CCCCC1 13513303 HIWBUAPMRWHGTN-UHFFFAOYSA-N 427.961 4.524 0 40 IJAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 15729834 IVCSAVDYDHALLU-ZDUSSCGKSA-N 449.985 4.765 0 40 IJAB Cc1cc(-c2cncnc2[C@H]2CCCN(C(=O)C3(c4cccc(F)c4)CCCC3)C2)on1 19124207 FHOBMRGIEYHROK-SFHVURJKSA-N 434.515 4.797 0 40 IJAB O=C([C@H]1CCCCO1)N1CCC[C@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 19373201 XLGDZMOIXIANPC-FCHUYYIVSA-N 429.524 4.515 0 40 IJAB COc1ccccc1Cn1ncc2c1CCC[C@H]2NC(=O)c1cccc(C(F)(F)F)c1 19570972 REUWQNACZMVECQ-LJQANCHMSA-N 429.442 4.766 0 40 IJAB COc1cccc(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)c1 19690437 RFCQNJMGCYALGZ-NRFANRHFSA-N 436.943 4.849 0 40 IJAB CC(C)C(=O)N1CCC(Cc2ccc(-c3cccnc3)cc2)(C(=O)N2CCCCC2)CC1 19699717 PZFDWDUHOLKWNQ-UHFFFAOYSA-N 433.596 4.568 0 40 IJAB CCn1c(SCc2nnc(-c3ccccc3OC)o2)nnc1-c1ccc(Cl)cc1 19928828 GGJZTMLIFSJNHF-UHFFFAOYSA-N 427.917 4.969 0 40 IJAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 20108826 BYDBPHNHDHVMRP-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB CCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(CC)cc1)S2 20445885 VNYVDCVYVAETGH-VQTJNVASSA-N 441.988 4.844 0 40 IJAB CN(Cc1c(F)cccc1Cl)C(=O)c1ccccc1OCC(=O)Nc1ccccc1F 22402575 MQWKGPRAGOEJDR-UHFFFAOYSA-N 444.865 4.908 0 40 IJAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)C1 22523459 UQGDYLQIKAJUKV-LJQANCHMSA-N 431.536 4.694 0 40 IJAB O=C(NCc1ccccc1C(F)(F)F)c1ccn(COc2cccc(C(F)(F)F)c2)n1 27973159 WHKOYYPJVYRJLL-UHFFFAOYSA-N 443.347 4.887 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(C(=O)NC(C)(C)C)cc3)c2Cl)cc1 31072887 LMFYBYJDJRRSJG-UHFFFAOYSA-N 438.959 4.982 0 40 IJAB C[C@@H]1CCc2cc(F)cc3c(=O)c(-c4nnc(S)n4-c4ccc(F)c(Cl)c4)cn1c23 32578932 ORBJHLQPIZOADT-SNVBAGLBSA-N 444.894 4.977 0 40 IJAB C[C@@H](c1nnc(SCc2nc(-c3cccs3)no2)n1-c1ccc(Cl)cc1)N(C)C 32668413 MUYHMBCSJXABQT-LBPRGKRZSA-N 446.989 4.947 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)c2cccc(F)c2[nH]1 33067719 BKEBFKILWQIRIA-UHFFFAOYSA-N 444.919 4.803 0 40 IJAB CCOc1cc(C(=O)Nc2cccc(I)c2)cc(Cl)c1OCC 33863839 DWPWCSBMRFNPOK-UHFFFAOYSA-N 445.684 4.994 0 40 IJAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]2CCCN21 35165657 PGYPRCDEEGWUJY-KALPRAJFSA-N 438.527 4.604 0 40 IJAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1cccc(Cl)c1 38198686 KNQUYGKXHYYMPP-BKUYFWCQSA-N 448.931 4.698 0 40 IJAB CCn1c(-c2ccc(Cl)cc2)nn(CN2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)c1=S 40139220 BWHVSBALYOGAJK-KBXCAEBGSA-N 441.988 4.580 0 40 IJAB O=C1Nc2ccccc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccccc3OC(F)F)=NN12 40487527 IVTPVLVQXKGBMG-NTKDMRAZSA-N 433.414 4.637 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 57522923 WZADLCLSPINZPM-UHFFFAOYSA-N 448.523 4.905 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H](CNC(=O)C(C)C)C2)cc1 58223278 SNSWSBOYOUSBKO-NRFANRHFSA-N 446.595 4.532 0 40 IJAB CSC1=NC2(CCN(C(=O)NCc3ccccc3)CC2)N=C1c1ccc(Cl)cc1 65329828 AKLXPWZQUYTWFZ-UHFFFAOYSA-N 426.973 4.606 0 40 IJAB Cc1cccc(-c2ccc(C(=O)NCCc3ccc(-c4csc(C)n4)cc3)c(=O)[nH]2)c1 70010425 KYROBGNDGFXFFJ-UHFFFAOYSA-N 429.545 4.755 0 40 IJAB COc1ccccc1Cc1cc(C)nc([C@H]2CCCN(C(=O)CCc3c(C)n[nH]c3C)C2)c1 72354033 UNGVUSQGXUFECA-QHCPKHFHSA-N 446.595 4.668 0 40 IJAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nc3ccccc3c2=O)nc1 95628183 RJVKKSHTHIULEW-UHFFFAOYSA-N 444.560 4.817 0 40 IJAB Cc1nn(C)c(Cl)c1C(=O)Oc1ccc(NC(=O)c2ccccc2Br)cc1 95947088 PSECCAKVVQPWNN-UHFFFAOYSA-N 448.704 4.616 0 40 IJAB CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 95977175 ISBFQBUIMWEHTB-FQEVSTJZSA-N 449.507 4.606 0 40 IJAB O=C(Nc1ccccc1)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1C1=Cc2ccccc2OC1 96115499 QUSRTUXFOXMSAD-RCZVLFRGSA-N 437.451 4.752 0 40 IJAB biogenic O=C(c1ccsc1)c1ccc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)s1 96119850 AFWHVHGYPHFOER-UHFFFAOYSA-N 431.482 4.538 0 40 IJAB COc1cc(C2=N/C(=C/C3=Cc4cc(Cl)ccc4OC3)C(=O)O2)ccc1OC(F)F 96935667 CAPKAEPXTLZQIA-VIZOYTHASA-N 433.794 4.613 0 40 IJAB CCOC(=O)N[C@@H](c1ccc(OC)cc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1 100081752 WETKGAXXUYZMEI-QHCPKHFHSA-N 431.488 4.864 0 40 IJAB O=C1[C@@H]2C(/C=C/c3ccccc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102652305 JZODCCJOWSBIEW-JGMYCQGLSA-N 427.891 4.788 0 40 IJAB COc1ccc(CN2C(=O)/C(=C\Nc3ccc(OC)c(Cl)c3)c3ccccc3C2=O)cc1 103018955 JDZPSTHVHBTVBH-STZFKDTASA-N 448.906 4.993 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 107861673 VSRMSIRJMCADMR-UHFFFAOYSA-N 438.549 4.684 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@H](C)c1ccc(C)c(C)c1 219478751 AFHPTPNPWHDIIU-LJQANCHMSA-N 448.588 4.919 0 40 IJAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 220259602 OQATWGQGRZSDPH-IFXJQAMLSA-N 443.396 4.724 0 40 IJAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc12 222492418 JDWJLBFBWOPEFC-DEOSSOPVSA-N 432.564 4.859 0 40 IJAB CCc1ccc(OCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)c(Br)c1 222735918 DMNJXAUXRDDMKG-UHFFFAOYSA-N 432.343 4.856 0 40 IJAB CCCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 222998903 UDYSBKLHNVBZPW-GOSISDBHSA-N 430.976 4.615 0 40 IJAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 223058826 MXBAYWKGEMGOQE-SANMLTNESA-N 428.576 4.907 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 223167088 MOKAGCNJZHBDAS-NRFANRHFSA-N 430.976 4.749 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 223169895 LYLWORYSHYCALT-NRFANRHFSA-N 430.589 4.781 0 40 IJAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3OC(C)C)c2)c1 224142779 CKQQXGLLZHYQBG-UHFFFAOYSA-N 438.549 4.860 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 224585545 KDMHLTKCQMFXIL-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1 224626279 YQNUWJROVKFIIT-QHCPKHFHSA-N 426.988 4.791 0 40 IJAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1C 224897026 UVDBOADXPCKDGD-PKTZIBPZSA-N 438.572 4.771 0 40 IJAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 225168831 SBXFYBBVHSVCTE-MJGOQNOKSA-N 430.976 4.668 0 40 IJAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4CCCC[C@@H]4C)cc3)CCOCC2)cc1 225569064 JUPXBDALNKSZCK-QFIPXVFZSA-N 436.596 4.935 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1 225572408 LHULVIOWJUWOFT-RUZDIDTESA-N 446.616 4.782 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1 225656868 IMCKVERDPFDLMR-AUSIDOKSSA-N 428.548 4.707 0 40 IJAB O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3[nH]ncc13)C2)C1(c2cccc(F)c2)CCOCC1 257263223 LOYFAICMUPFOOV-GOTSBHOMSA-N 447.554 4.763 0 40 IJAB O=C(N1CC[C@H](c2ccccc2F)S(=O)(=O)CC1)C1(c2ccc(Cl)cc2)CCCC1 390829319 DNLNJPPYAYZZJF-OAQYLSRUSA-N 449.975 4.679 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 408972741 WDTNXRJRADBUPK-UHFFFAOYSA-N 442.559 4.776 0 40 IJAB CN(c1ccccc1C(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 409167019 HXQCXROXYYAZTO-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(OCc2ccccc2)c1 956345 GFEWNCOPAONJAH-VWLOTQADSA-N 442.515 4.979 0 40 IJAB O=C1NC(c2ccccc2)=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2Cl)N1 956705 KKXTUCRXFGXLEE-HXUWFJFHSA-N 439.302 4.792 0 40 IJAB O=C(c1ccccc1OC[C@H](O)Cn1c2ccccc2c2ccccc21)N1CCCCC1 1295495 VICZAFXUSJXMQA-HXUWFJFHSA-N 428.532 4.861 0 40 IJAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC 1575026 UGFRSKYDRZKRON-JOCHJYFZSA-N 447.531 4.703 0 40 IJAB Cc1ccc2[nH]c3c(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)ncnc3c2c1 2288433 MRWBBEPSLVIWHU-UHFFFAOYSA-N 426.442 4.926 0 40 IJAB COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(OC)c4)cc2-3)OCO5)cc1 2688471 NTDYDEUFATWVNV-UHFFFAOYSA-N 439.471 4.997 0 40 IJAB COc1ccc(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)cc1OC 3349687 QQYZROXAWUDQNE-UHFFFAOYSA-N 445.924 4.784 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)n2-c2ccc(C)cc2)cc1 4211484 LCFLICVTYAFYBA-UHFFFAOYSA-N 436.581 4.602 0 40 IJAB CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21)c1ccccc1 8754670 VKVISSSFUDHURG-LJQANCHMSA-N 432.568 4.592 0 40 IJAB COc1ccc(CNC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)c(OC)c1 8791699 DMJBAYDEFWARER-UHFFFAOYSA-N 449.503 4.649 0 40 IJAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(C)cc4)nc(N)c23)CO1 8817587 IYLYYGXUNSRESB-NRFANRHFSA-N 428.583 4.554 0 40 IJAB Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1F 9412548 PDRFRMGYTHVKHG-UHFFFAOYSA-N 437.496 4.679 0 40 IJAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)NCc1ccccc1Cl 9517690 DLEDYTLGTYXCRI-UHFFFAOYSA-N 444.347 4.531 0 40 IJAB C[C@@H]1CCC[C@@H](C)N1c1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1 9554219 VYVJPUFMJWRUMD-NHCUHLMSSA-N 444.583 4.945 0 40 IJAB CN(C)C[C@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccccc1 9578939 UJCKRQHKBWNBEE-QFIPXVFZSA-N 430.577 4.693 0 40 IJAB CCn1c(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)nnc1-c1ccco1 9613648 YMGCFOSOHXTFPI-IBGZPJMESA-N 442.541 4.757 0 40 IJAB Cc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl 9762067 JQBFFRRTMQISHH-UHFFFAOYSA-N 431.327 4.811 0 40 IJAB COc1ccccc1NC(=O)Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21 9856232 ZYHVCUFUGPBOOX-UHFFFAOYSA-N 446.890 4.533 0 40 IJAB CCCCc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1 10131939 LYEPUNZJPOUGPO-UHFFFAOYSA-N 440.341 4.654 0 40 IJAB CCN(CC)CCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccccc1F 10233161 BMARMBHAFITZSY-HSZRJFAPSA-N 436.527 4.826 0 40 IJAB O=C(CCn1cnc2ccccc2c1=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc12 10914785 HOZPIJYETFLPFN-HHHXNRCGSA-N 449.510 4.551 0 40 IJAB O[C@@H](c1cccnc1)c1ccccc1N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 12089565 PUZPZDAQUYSBSV-QHCPKHFHSA-N 427.470 4.504 0 40 IJAB COc1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2Cl)cc1 12361529 NLLNWFHRSZDKLH-FQEVSTJZSA-N 437.348 4.597 0 40 IJAB COc1cc(NC(=O)c2cc(-c3ccccc3)[nH]n2)c(OC)cc1NC(=O)c1ccccc1 12506910 QNRVESAMFHQLOO-UHFFFAOYSA-N 442.475 4.599 0 40 IJAB COc1ccc(OCc2nnc(SCc3nnsc3Cl)n2-c2ccccc2)cc1 12527079 DGXHSRZVBGSGBG-UHFFFAOYSA-N 445.957 4.652 0 40 IJAB O=C(N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)C12CC3CC(CC(C3)C1)C2 12640395 UCASNXRWPCLQOH-UHFFFAOYSA-N 432.490 4.830 0 40 IJAB CCN(CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1 12705981 BCNXLKOQAYUTOU-UHFFFAOYSA-N 434.584 4.911 0 40 IJAB O=C1COc2cc(C(=O)Nc3ncc(Cc4ccc(Cl)c(Cl)c4)s3)ccc2N1 12757265 WIEDOLRCUULYRM-UHFFFAOYSA-N 434.304 4.624 0 40 IJAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1nc2ccccc2s1 12810040 MBVRGNXJRJXKJV-MRXNPFEDSA-N 437.594 4.626 0 40 IJAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC(=O)c1ccc2c(c1)CCC2 12947242 OOOUGVLXLAVZTQ-UHFFFAOYSA-N 433.335 4.542 0 40 IJAB Cc1ccc(NC(=O)CN(C)Cc2csc(-c3cccc(Br)c3)n2)cc1 12996910 ZLMYRGYGMIWTAP-UHFFFAOYSA-N 430.371 4.952 0 40 IJAB CN(C)S(=O)(=O)c1cc(NC(=O)c2ccccc2CCc2ccccc2)ccc1Cl 13147741 BSBMQPWHRBRQIJ-UHFFFAOYSA-N 442.968 4.628 0 40 IJAB Clc1cc(CSc2nc(-c3ccccc3Br)n[nH]2)cc2c1OCCO2 13164933 KUDMRQDZWFCCRF-UHFFFAOYSA-N 438.734 4.951 0 40 IJAB CCCCC(=O)N(Cc1ccccc1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 13563283 CQBWZQGOCKNJKX-UHFFFAOYSA-N 441.553 4.954 0 40 IJAB Cc1nnc(SCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)n1Cc1ccccc1 14201732 SWEMXLHQSAGHMV-LJQANCHMSA-N 449.605 4.700 0 40 IJAB Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)Nc3ccccc31)N1C=C(Cl)C=C(Cl)C1=N2 14246088 HECWYAKGACOJON-QHCPKHFHSA-N 448.313 4.939 0 40 IJAB COc1ccccc1C(=O)Nc1ccccc1SCc1cc(=O)n2c(C)csc2n1 15731996 BADBAMWBCRLXNU-UHFFFAOYSA-N 437.546 4.618 0 40 IJAB O[C@H](CNCc1cc(Br)ccc1OCc1ccccc1F)c1ccccc1 16477443 XOEDTCUWCRTWLQ-OAQYLSRUSA-N 430.317 4.990 0 40 IJAB Cc1cc2cc(C(=O)N3CCC[C@H](c4cc(N(C)C)nc(-c5cccnc5)n4)C3)ccc2o1 19126369 GHDGBQBPJAKFFJ-FQEVSTJZSA-N 441.535 4.679 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)c1cccc(F)c1 19400709 RBWMPGWABNAJDZ-CYFREDJKSA-N 439.481 4.882 0 40 IJAB Cc1ccccc1CNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 20233586 GLBDSEUMIUBGQN-UHFFFAOYSA-N 436.577 4.630 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(F)c2)cc1Cl 21577238 UPYRLZDKGPXBAL-UHFFFAOYSA-N 435.952 4.995 0 40 IJAB Cc1ccc(-c2noc(CCC(=O)Nc3nc(CN4C[C@@H](C)C[C@H](C)C4)cs3)n2)cc1 22295735 IPJFEHGVUZCNSJ-IRXDYDNUSA-N 439.585 4.551 0 40 IJAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 22539866 SAPVSRKMEHQEJW-RBUKOAKNSA-N 449.016 4.543 0 40 IJAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N(Cc1ccccc1F)C1CC1 23955396 HBAFDFHOQYOHKY-UHFFFAOYSA-N 439.556 4.950 0 40 IJAB CCOc1cc(CN(CC(=O)Nc2cc(C(C)(C)C)no2)C2CC2)ccc1OC(F)F 24216850 SUBXWGWTYIELQU-UHFFFAOYSA-N 437.487 4.575 0 40 IJAB Cc1ccccc1N1CCN(CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 24992524 ZWZZXUWOKBYUHP-UHFFFAOYSA-N 430.474 4.819 0 40 IJAB C[C@@H](OC(=O)/C=C/c1ccc(OCc2ccccn2)cc1)C(=O)N1CCCc2ccccc21 32936274 KJKQFAKAFDNOIJ-MQMQVCBVSA-N 442.515 4.585 0 40 IJAB COc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1NS(=O)(=O)c1ccc(F)cc1 33625265 GKLOHLPUKNNZDV-UHFFFAOYSA-N 428.485 4.504 0 40 IJAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(Cl)ccc2C)o1 35292276 XBQCFEGXNVUUOC-SFHVURJKSA-N 446.960 4.704 0 40 IJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)c1 36062706 DRGHUXISHWSAHR-UZLBHIALSA-N 431.374 4.698 0 40 IJAB Cc1cc(C(=O)Nc2ccn(Cc3ccccc3C)n2)c2c(C)nn(-c3ccccc3)c2n1 36611660 IYWNDRKTTCBQHF-UHFFFAOYSA-N 436.519 4.843 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N3CCCCCC3)nc3c([nH]c4ccccc43)c2=O)cc1 36663689 ZJSVTSASKWBGHA-UHFFFAOYSA-N 446.576 4.670 0 40 IJAB CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCc4ccc(C)cc4)s3)c2C)cc1 38487651 KEVOAQBYCOHSGB-UHFFFAOYSA-N 447.564 4.645 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(C)c1 44902319 SKFHCUDQYPQHHD-HXUWFJFHSA-N 436.577 4.761 0 40 IJAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1ccc(Cl)cc1F 71327881 MSNINDGUEUAMQE-UHFFFAOYSA-N 427.907 4.656 0 40 IJAB CCC1CCC(N(C(=O)Cc2nc3nc(C)cc(C)n3n2)[C@@H](C)c2ccc(F)cc2)CC1 72269945 KSKVQOUMWXGESH-PGFLUOATSA-N 437.563 4.981 0 40 IJAB O=C(c1cnccn1)N1CCC(c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)CC1 72349228 HFKCQSIUBVGMCY-UHFFFAOYSA-N 426.442 4.501 0 40 IJAB COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CCN(C[C@H]2CC=CCC2)CC1 72376683 ZJXJPEDFHPVPFC-IBGZPJMESA-N 436.600 4.763 0 40 IJAB COc1cc(/C=C/C(=O)NCc2sc(-c3cccs3)nc2C)cc(OC)c1OC 90592666 WIRXQXGODOQNCU-BQYQJAHWSA-N 430.551 4.535 0 40 IJAB O=C(NCCc1csc(-c2ccccc2Cl)n1)[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1 95443905 SVGYZGBZAPFOMH-MSOLQXFVSA-N 446.016 4.551 0 40 IJAB Cc1nn(-c2ccccc2)c(O)c1[C@@H](c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O 102835782 LYFIHZBKDGUDCL-VWLOTQADSA-N 436.515 4.854 0 40 IJAB CN(C)C1(CN/C=C2\C(=O)N(c3ccc(Cl)cc3)C(=O)c3ccccc32)CCCCC1 103729733 LCGJCFFDUCIKGC-JWGURIENSA-N 437.971 4.722 0 40 IJAB CC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](c2ccccc2C)[C@@H]2CCC[C@@H](C)C2)c1C 107352365 WQRRTBKGNADZIP-MYRUOYEDSA-N 435.568 4.884 0 40 IJAB CC[C@@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1cc(C)ccc1C)S(C)(=O)=O 220554259 MWRBXEWRSGPJCE-VXKWHMMOSA-N 430.614 4.752 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220698002 YETBBYIEFZCDON-KZULUSFZSA-N 447.359 4.555 0 40 IJAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1 223863059 LSUYOKQACANGMX-MRXNPFEDSA-N 437.367 4.706 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2cccc(OC(C)C)c2)c1 223943671 CRPPQRMJWITJBW-UHFFFAOYSA-N 438.549 4.513 0 40 IJAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCCc3ccc(Cl)cc3)c2)c1 223951613 JIAHGKRZRFFOAD-UHFFFAOYSA-N 442.968 4.812 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 224966707 XEFGFAKPAWZGCD-HSZRJFAPSA-N 444.616 4.681 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 225348707 KGNIBSQFKPQLJC-VQTJNVASSA-N 442.625 4.569 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225802066 LMVYSISMDVAGBW-UHFFFAOYSA-N 444.965 4.590 0 40 IJAB Cc1ccc(C)c(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)c1 225838023 MLLVLHCWXQWLDB-UHFFFAOYSA-N 447.276 4.529 0 40 IJAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2)cc1 226095382 DHYKMNIOUZRVJR-UHFFFAOYSA-N 435.549 4.618 0 40 IJAB CCNc1nc(C)c(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(OC)c3)o2)s1 257203346 APPFPMDRTWJAQL-IBGZPJMESA-N 440.569 4.838 0 40 IJAB CCn1c(S/C(=C\c2sccc2C)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632148 HREMYHKKRKRXRY-BOPFTXTBSA-N 431.539 4.570 0 40 IJAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(OC)cc3OC)S2)cc1 408783533 MQCNLAGSPDIOKW-JZVSFUAJSA-N 449.370 4.628 0 40 IJAB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409061199 BVSQSVOHVCNYCO-MOSHPQCFSA-N 441.505 4.809 0 40 IJAB COC(=O)Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 409125190 LGVPACHHZGZFGG-NVMNQCDNSA-N 426.881 4.709 0 40 IJAB CCCN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 409236257 FVEJMGSDVFFUJX-RVDMUPIBSA-N 438.290 4.528 0 40 IJAB COc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)cc1 409341272 AQKGGOFOKWYHNG-UHFFFAOYSA-N 428.901 4.621 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCC2 585655875 YJEPYGBKNBQERC-OAQYLSRUSA-N 448.544 4.523 0 40 IJAB O=C(CN1CCO[C@H](c2ccccc2Cl)C1)N1Cc2ccccc2[C@@H](c2ccccc2)C1 1615056100 UUGSIZSRCOYXII-RSXGOPAZSA-N 446.978 4.888 0 40 IJAB Cc1c(Br)ccc2[nH]c(C(=O)NC[C@H]3CCN(c4ccccc4F)C3)cc12 1641629490 LJVRREVWZJURHX-CQSZACIVSA-N 430.321 4.634 0 40 IJAB COc1ccccc1OC(=O)[C@H](C)Oc1ccc(Br)cc1Br 682570 MVYQMDMWTIPWKN-JTQLQIEISA-N 430.092 4.593 0 40 IJAB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1 995027 HTGYRNQUCNFGIY-CQSZACIVSA-N 438.549 4.747 0 40 IJAB O=C(NC1CCCC1)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cc1cccs1 1333698 OGFPXXVRZAQPRU-NRFANRHFSA-N 428.579 4.774 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)NC2CCCCC2)c1C 1434700 QNGIUJBJJZIDJG-UHFFFAOYSA-N 444.553 4.557 0 40 IJAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 1634426 KPWYJMJRAGPBMU-UHFFFAOYSA-N 437.308 4.733 0 40 IJAB O=S(=O)(c1ccc(F)cc1)N1CCS[C@@H]1c1cccc(OCc2ccccc2)c1 2694486 FKNHJOKJJMHXNZ-JOCHJYFZSA-N 429.538 4.841 0 40 IJAB CCn1cc(S(=O)(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc21 2722195 PZVJAIVOMXTQBI-UHFFFAOYSA-N 444.862 4.746 0 40 IJAB CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 8596202 JBADYEUXUHVJRZ-UHFFFAOYSA-N 442.556 4.764 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=O)CSc3ccc(Br)cc3)sc2c1 9096074 IVKACOIZVJOVCX-UHFFFAOYSA-N 436.356 4.748 0 40 IJAB COc1cccc(Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3oc4ccccc4c32)c1 9116541 YLBDVEXNCIOZMD-UHFFFAOYSA-N 426.472 4.572 0 40 IJAB O=C(Nc1ccccc1F)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238407 ZBICHAAMRJSZCQ-UXHICEINSA-N 449.486 4.621 0 40 IJAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3ccc(NC(C)=O)cc3)cc2)cc1 9252644 BQTZJZMYRQOGDN-UHFFFAOYSA-N 449.532 4.637 0 40 IJAB O=C(Nc1ccc(Cl)cc1)Nc1nnc(SCC(=O)OCc2ccccc2)s1 9324333 QZYDSLCEVHYGNI-UHFFFAOYSA-N 434.930 4.671 0 40 IJAB COc1ccc(C(=O)Nc2c(-c3cccc(C)c3)c(=O)c3ccccc3n2C)cc1OC 9327892 RBXLMWGSARYPQH-UHFFFAOYSA-N 428.488 4.783 0 40 IJAB CCCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc4c(c3)OCCO4)nc21 9408835 HUQWEKHJMKGSKG-UHFFFAOYSA-N 448.548 4.916 0 40 IJAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc2ccccc2c1 9513136 UWANJMQKADTHLX-MUUNZHRXSA-N 434.495 4.713 0 40 IJAB O=C(Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1)c1cccs1 9548916 UWPISETXAPRUPU-LJQANCHMSA-N 434.517 4.749 0 40 IJAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc12 9670953 VKQLXMROBZEDLD-UHFFFAOYSA-N 449.580 4.573 0 40 IJAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 9804745 AGJCELWVEOTFSH-IBGZPJMESA-N 443.931 4.904 0 40 IJAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccccc3)nc12 10187494 FRMUDMGMJIQWCT-UHFFFAOYSA-N 436.558 4.612 0 40 IJAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 10903235 SXFOWLGRZYQXPU-MRXNPFEDSA-N 432.351 4.939 0 40 IJAB CCOc1ccc(Br)cc1S(=O)(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 12566016 AADWEOCWSOIPHT-XXWNAHEMSA-N 442.419 4.731 0 40 IJAB S=C(NCc1ccccc1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878301 HMELIRXSNSYORE-UHFFFAOYSA-N 429.014 4.660 0 40 IJAB COCCNCc1cc(Br)cc(Br)c1OCc1ccccc1 13112591 MIVDSVFVLGSWRQ-UHFFFAOYSA-N 429.152 4.527 0 40 IJAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(F)c3)nc2s1 13564814 FSLUBOGHKGLTPL-UHFFFAOYSA-N 443.525 4.532 0 40 IJAB CN(c1ccc(OCC(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)c1ccccc1 13584708 IOQOWVFMKKYMGB-UHFFFAOYSA-N 446.528 4.682 0 40 IJAB COc1ccc(CNC(=O)C(=O)c2c(-c3ccc(OC)c(Cl)c3)cc3ccccn23)cc1 13609540 IWLJAGRUAJGDOM-UHFFFAOYSA-N 448.906 4.776 0 40 IJAB CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)COc1ccccc1 13718551 IHIMGFUMLBCFNT-UHFFFAOYSA-N 440.565 4.674 0 40 IJAB CCC[C@H](CNC(=O)COC(=O)c1n[nH]c2ccccc12)c1ccc(Cl)cc1Cl 14357856 RIRWZPGMPURXCQ-CYBMUJFWSA-N 434.323 4.727 0 40 IJAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)c2ccccc2NC(C)=O)c1C 14405548 CPPJYZLLGZHAFJ-UHFFFAOYSA-N 447.539 4.763 0 40 IJAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1c(=O)n(C(C)C)c(=O)c2ccccc21 15829294 OJTGHKOLHWIFGV-UHFFFAOYSA-N 433.508 4.543 0 40 IJAB CC(=O)c1ccc(N2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)cc1 16346924 PBVGIVQHBUYKQP-UHFFFAOYSA-N 443.573 4.539 0 40 IJAB COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4Cl)cc3n2)cc1Cl 17095694 FLMXQJKCFURBND-UHFFFAOYSA-N 428.279 4.692 0 40 IJAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1 17269446 PPCSPYRKGWSCHR-OAHLLOKOSA-N 447.557 4.641 0 40 IJAB Cc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(=O)c2ccccn2)c1 19235056 LJPRSBVJAWFWGZ-DGWZTRNLSA-N 429.539 4.659 0 40 IJAB COCC(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(-c3ccc(F)cc3)cc2)C1 19592994 ARSCLKAEHBOKHS-WNCULLNHSA-N 447.554 4.604 0 40 IJAB COc1ccc(Cc2ccc([C@H]3CN(Cc4cccc5ncccc45)CCO3)nc2)cc1 19692291 MTHUCAYVFDQIAK-HHHXNRCGSA-N 425.532 4.803 0 40 IJAB CCOc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)cc1 21100574 YOUDZLZSOFPCTA-UHFFFAOYSA-N 444.491 4.625 0 40 IJAB Cc1cc(C)cc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 22428095 NKCPHOWZYGDWIA-LJQANCHMSA-N 440.540 4.515 0 40 IJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 22518889 LROUPUQLCSIQRD-HXUWFJFHSA-N 444.597 4.583 0 40 IJAB OCCOc1ccc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c(Br)c1 28795749 CIDXMHNPZNMHCF-NRFANRHFSA-N 436.309 4.809 0 40 IJAB Cc1ccc(NC(=O)COc2ccc(-c3nc(C(C)C)no3)cc2)c(Br)c1 32578621 ZFCNDZVDRFZJHQ-UHFFFAOYSA-N 430.302 4.948 0 40 IJAB Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)cc1 32640777 XVWNJJHGXKAOOG-MSOLQXFVSA-N 441.405 4.577 0 40 IJAB CCCCn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12 35529102 CZZJPHCDDXLBAG-UHFFFAOYSA-N 449.399 4.961 0 40 IJAB Cc1cc(C)c(NC(=O)CSc2ncnc3nc(N4CCCCC4)sc23)c(C)c1 35532791 QFOLZPRBQXKXDU-UHFFFAOYSA-N 427.599 4.733 0 40 IJAB CC(C)[C@@H](C)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C1CC1 40082289 HXXFFHYVDJANFK-MRXNPFEDSA-N 447.000 4.741 0 40 IJAB Cc1ccccc1[C@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1ccccc1 44902607 OSLSEFSGVDZBDT-OAQYLSRUSA-N 430.367 4.967 0 40 IJAB Cc1cc(-c2cnc(N[C@H](C)c3ccccc3)nc2-c2ccc(N3CCOCC3)nc2)on1 72337003 VFJWKTVPRVTVMF-GOSISDBHSA-N 442.523 4.512 0 40 IJAB CCN(CC)C(=O)c1cnc(C(C)C)nc1[C@H]1CC[C@H](CNC(=O)C[C@H]2C=CCC2)CC1 100205712 BAJLVTSNJWBFPU-PCCBWWKXSA-N 440.632 4.828 0 40 IJAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)C(C)C)n2[C@H]2CCCC[C@H]2C)cc1 102319760 HNUYMRHVXZBNGA-HLIPFELVSA-N 430.618 4.958 0 40 IJAB CC[C@@H](C)NC(=O)[C@H]1C[C@@H](C)N(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 110570619 RSHKBCKBQYZQDO-PNCHPQGNSA-N 436.577 4.826 0 40 IJAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)ccc1Cl 138404469 RBSMNMNCWOOLLR-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223054737 NHHDADRGYNEOGT-SANMLTNESA-N 444.575 4.752 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 223179567 RCXQWYZZTSQCMU-RUZDIDTESA-N 446.616 4.863 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223692440 IEHVCBWGUQIUKG-LJQANCHMSA-N 432.586 4.578 0 40 IJAB C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NCC3(c4ccccc4)CCOCC3)cn2)C1 224013380 RVPHMGLFMWKRPT-PMACEKPBSA-N 438.641 4.599 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C 224229988 WZAGNZJCCOGGAT-DEOSSOPVSA-N 436.596 4.857 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 225195466 WJJBZMPVNJECKK-HOTGVXAUSA-N 437.367 4.704 0 40 IJAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1 225202581 FDDAVTBXZVMEJN-GOSISDBHSA-N 445.401 4.715 0 40 IJAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)cc2)n1 225290089 RJLNTXLQCPKMII-UHFFFAOYSA-N 430.552 4.817 0 40 IJAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccccc1Cl 225385152 XWXKHJPAZXUUCN-JOCHJYFZSA-N 430.976 4.615 0 40 IJAB Cc1ccc(C2(C(=O)Nc3ccc(OCCN4CCCCCC4)cc3)CCOCC2)cc1 225569195 IPIUUODTWMUCEZ-UHFFFAOYSA-N 436.596 4.937 0 40 IJAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C)c(C)c2)cc1OC 225773761 MBCGZDFAUZKQLE-UHFFFAOYSA-N 432.520 4.545 0 40 IJAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225969934 YNUWRABPGSJVAJ-GASCZTMLSA-N 436.000 4.671 0 40 IJAB CCc1cc(C(=O)NC[C@H]2CC[C@H](c3c(C(=O)NC)sc4ccccc43)CC2)on1 257202712 AMZOVOKKHBOJOE-SHTZXODSSA-N 425.554 4.515 0 40 IJAB CCCCC[C@]1(O)CCN(CC(=O)Nc2cccc(F)c2C)C[C@@H]1Oc1ccccc1 257252162 JTTVHSMZNIHTST-ZCYQVOJMSA-N 428.548 4.537 0 40 IJAB COc1ccc([C@H]2CN(C(C)=O)CCN2Cc2ccccc2-c2ccccc2OC)cc1 257270220 MTGAKANHHDKFGL-AREMUKBSSA-N 430.548 4.776 0 40 IJAB CCc1ccc(N(CCCC(=O)N[C@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 260504069 CFSOYPWPQCFXLZ-HSZRJFAPSA-N 430.614 4.680 0 40 IJAB O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cn2nnc3ccccc32)cc1 409178976 LUVQBQLJFKDSTC-UHFFFAOYSA-N 440.286 4.826 0 40 IJAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1O[C@H](C)CC 409212029 PENMEAQTSAQIRE-QCSDQTOZSA-N 435.542 4.641 0 40 IJAB O=C(c1cc(C2CC2)on1)N1CC2(CCOCC2)c2cc(-c3cnn(CC4CC4)c3)ccc21 585105898 WYVSEKLMTSKLKU-UHFFFAOYSA-N 444.535 4.534 0 40 IJAB COc1ccccc1CCC(=O)N1CCC(c2cccc(Nc3ncc(C)s3)n2)CC1 643550505 ISRRZRUGYUKNTI-UHFFFAOYSA-N 436.581 4.938 0 40 IJAB Fc1cccc(CN2CCn3cccc3[C@@H]2c2ccccc2)c1I 1621183343 ATGZSIWXUPYWIE-FQEVSTJZSA-N 432.280 4.837 0 40 IJAB O=C(c1ccc(Cl)cc1Cl)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 831035 MZXJUYPLBKNVCX-UHFFFAOYSA-N 432.134 4.898 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 843532 VZADEPCNSULOFT-RPBOFIJWSA-N 438.487 4.508 0 40 IJAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)o2)sc(C)c1C 869048 BIRCUWDNCGKSLO-UHFFFAOYSA-N 431.539 4.631 0 40 IJAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n21 882907 LGGGRSLHYMWCQB-UHFFFAOYSA-N 432.471 4.986 0 40 IJAB O=S(=O)(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccc(Br)cc1 936142 WFWHXWDOGDRTJU-UHFFFAOYSA-N 428.311 4.565 0 40 IJAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1ccc(OC)c(OC)c1 952923 CFYSITYZEFXMBZ-UHFFFAOYSA-N 425.506 4.790 0 40 IJAB Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc(C)cc4)c23)cc1 1404640 BREDZFRTOAYAPO-UHFFFAOYSA-N 435.553 4.666 0 40 IJAB CCCCCCn1c(N)c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc21 2411736 BXOBWURUZIAQKF-UHFFFAOYSA-N 426.517 4.719 0 40 IJAB O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1c(F)c(F)c(F)c(F)c1F 3237359 GGEWFCICTXVZCY-UHFFFAOYSA-N 431.332 4.515 0 40 IJAB O=C(COC(=O)CCSc1ccccc1Cl)Nc1c(F)c(F)c(F)c(F)c1F 3276377 DPTOPVFNXUUOFB-UHFFFAOYSA-N 439.789 4.700 0 40 IJAB Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 3286374 VWMMHEOVFZHQEO-QGZVFWFLSA-N 431.521 4.882 0 40 IJAB CCN(CC)CCCNc1ncnc2c1oc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 8644999 BVQDDBUDPMZDPZ-UHFFFAOYSA-N 425.577 4.890 0 40 IJAB O=C(COc1ccc(Br)cc1Cl)Nc1ccc(OC[C@H]2CCCO2)cc1 8723178 VMQLNVNSZFCKHK-MRXNPFEDSA-N 440.721 4.678 0 40 IJAB CC(C)(C)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8869672 WSHIKFJELHFCED-BGVYSJOJSA-N 446.012 4.867 0 40 IJAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(C)c(C)c3)sc2c1 8903290 ZYYJPEOAONASOG-UHFFFAOYSA-N 441.578 4.997 0 40 IJAB COc1cc(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)cc(OC)c1 9224706 XQCDBOBQFNRAEX-UHFFFAOYSA-N 439.475 4.578 0 40 IJAB Cc1c(Cl)cccc1NC(=O)CNCc1cn(Cc2ccccc2)nc1-c1cccnc1 9466406 GKCVPJPHXLQIHA-UHFFFAOYSA-N 445.954 4.684 0 40 IJAB COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1 9570227 JEPFKHPFRCRNQS-UHFFFAOYSA-N 444.560 4.906 0 40 IJAB COc1ccc(NC(=O)CSC2=NC3(CCCCC3)N=C2c2ccccc2)cc1OC 9599148 BBTSDXXQDCIMPN-UHFFFAOYSA-N 437.565 4.937 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1C 9783012 CHGASPRXLQSRNZ-UHFFFAOYSA-N 430.460 4.990 0 40 IJAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c3ccccc3)c2Cl)cc1 9811834 UZMACNAHGSUSRA-WMZOPIPTSA-N 439.943 4.624 0 40 IJAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1C 9951603 ALTJIOCCZWJZDX-UHFFFAOYSA-N 445.548 4.511 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)cc1C 10324469 ZUSHMWIUQPYIFI-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB O=C(CSc1nnc(N2CCCCC2)n1C1CC1)Nc1cccc(Cl)c1Cl 11370030 PEOCZCUXBPFPCL-UHFFFAOYSA-N 426.373 4.641 0 40 IJAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(c2ccccc2Cl)CC1 11406002 AJFVWBJXZNSZPY-UHFFFAOYSA-N 430.335 4.930 0 40 IJAB Cc1csc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccc(F)cc2)n1 11694458 XPWDLMAUQPCGHZ-UHFFFAOYSA-N 426.448 4.747 0 40 IJAB O=C(Nc1ccc2c(c1)OCO2)N1CCn2cccc2[C@H]1c1ccc(Br)cc1 12344103 LHISRSCMQDKXSX-HXUWFJFHSA-N 440.297 4.616 0 40 IJAB CCOC(=O)[C@](NC(=O)Nc1ccccc1C(F)(F)F)(c1ccccc1)C(F)(F)F 12412349 XQUWEGZKOVVYQA-QGZVFWFLSA-N 434.336 4.848 0 40 IJAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1 12522845 KDLVVMZJYHYMDN-SBHAEUEKSA-N 441.645 4.601 0 40 IJAB C[C@@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1nc2ccccc2[nH]1 12540834 ZKQHCGDMROIXLH-CYBMUJFWSA-N 426.929 4.672 0 40 IJAB Cn1ccnc1[C@H](NC(=O)COc1ccc2oc3ccccc3c2c1)c1cccc(F)c1 12544381 RTVDFOCZLJOWHE-XMMPIXPASA-N 429.451 4.743 0 40 IJAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1csnn1)c1cc(C)ccc1C 12869099 XVCDLVQFONFSTN-FQEVSTJZSA-N 440.569 4.749 0 40 IJAB CC(C)[C@@H](C)NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 13073011 BHVIZZULIVQIFV-OAHLLOKOSA-N 428.579 4.906 0 40 IJAB CSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13097826 IDFRRQOVTLFYGP-LLVKDONJSA-N 434.489 4.994 0 40 IJAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc2c(c1)CCCC2 13113003 WGUPRTRZIHGCJK-UHFFFAOYSA-N 430.533 4.835 0 40 IJAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500739 ONZDDKKCNKJZPD-QFIPXVFZSA-N 448.571 4.715 0 40 IJAB COc1ccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 13502072 OEZBFUXJMZGJHQ-QHCPKHFHSA-N 449.576 4.989 0 40 IJAB COc1cccc(-c2nc(CSc3nnc(Cc4cccs4)n3C)cs2)c1OC 14075377 GGSHHZVMYSGSFR-UHFFFAOYSA-N 444.607 4.900 0 40 IJAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)cc1 16042520 KTIRBLVXQUYOFW-SQHAQQRYSA-N 441.575 4.919 0 40 IJAB biogenic COc1ccc([C@@H]2S/C(=C/c3ccccc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 17219229 ORVYVHFVRCCFLN-YHHBSCGTSA-N 430.529 4.584 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)c2ccccc2)C1 19529028 OGELIRBTJRKHKL-MUUNZHRXSA-N 442.559 4.573 0 40 IJAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cccc(Cl)c2)S1(=O)=O 20063501 YWXBYKVYXQUVLG-UHFFFAOYSA-N 438.936 4.908 0 40 IJAB CC(C)(C)c1ccc(Cn2c(=N)n(C[C@H](O)COc3ccccc3)c3ccccc32)cc1 20827510 QJOIKTKBPKNQBC-QFIPXVFZSA-N 429.564 4.708 0 40 IJAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 22138103 AJAIALZZYUGLRH-QGZVFWFLSA-N 433.508 4.535 0 40 IJAB Cc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 22274518 ADJZHVDDAKVSGV-UHFFFAOYSA-N 448.466 4.848 0 40 IJAB O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)N[C@@H]1CCCc2ccccc21 27937525 YSOGYZQTEZYCIE-CQSZACIVSA-N 442.279 4.736 0 40 IJAB O=C1Nc2ccc(Cl)cc2[C@@]12CC(O)=Nc1c2cnn1-c1ccc(OC(F)(F)F)cc1 32097183 MUWRORNMVIBYPS-LJQANCHMSA-N 448.788 4.654 0 40 IJAB COCCCNc1nc2ccccc2n(CC(=O)Nc2ccc(C3CCCCC3)cc2)c1=O 32928681 LRIIUUCAVLDFMH-UHFFFAOYSA-N 448.567 4.531 0 40 IJAB COc1ccc(-c2n[nH]cc2-c2nc(-c3ccc(Br)cc3)no2)cc1OC 38653024 MDCAXBBJCJMPNA-UHFFFAOYSA-N 427.258 4.573 0 40 IJAB CCCCCNC(=O)C1CCN(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)CC1 40108099 UJJHSCUTVDUCHK-BUHFOSPRSA-N 434.580 4.824 0 40 IJAB Cc1ccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(C(C)C)cc4)c3C)c(C)o2)cc1 44168640 AZKQPFAILVEMTQ-UHFFFAOYSA-N 443.551 4.960 0 40 IJAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1 48309321 ZUVAXDUREOXRQJ-LEWJYISDSA-N 447.604 4.841 0 40 IJAB Cc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)n2)cc1 49403298 FFNUNBXYXXXLIT-UHFFFAOYSA-N 444.457 4.882 0 40 IJAB O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2)c2cc(F)c(F)cc12 67340633 PNIXYHGJRQINHT-UHFFFAOYSA-N 445.874 4.814 0 40 IJAB Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4ccccn4)CC3)c12 72335989 LMYUHRRHZYAYGZ-UHFFFAOYSA-N 427.552 4.535 0 40 IJAB COc1ccc(CN(C(=O)c2ccc(-n3cncn3)cc2)[C@@H]2CCCC[C@@H]2C)cc1OC 95459185 ZJQAMIFXIWDTCQ-PGRDOPGGSA-N 434.540 4.506 0 40 IJAB COc1ccc(Br)cc1CCC(=O)Nc1ccc(N2CCC[C@@H](OC)C2)cc1 96122453 SQBAIPLYPDMBID-HXUWFJFHSA-N 447.373 4.644 0 40 IJAB CCOc1ccc(/C=C\C(=O)N(Cc2ccoc2C(=O)OC)[C@@H](C)c2ccccn2)cc1 97295158 SAKQRQISHITVCX-GFBZKKKVSA-N 434.492 4.663 0 40 IJAB CCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1cc(Cl)ccc1Cl 113896198 FTHBVJHFFYYOIZ-UHFFFAOYSA-N 436.744 4.714 0 40 IJAB CCc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 144628881 LTNVJVRHPKQAGG-UHFFFAOYSA-N 428.941 4.736 0 40 IJAB COc1cc(CNC(=O)c2ccc(OCc3ccccc3Cl)cc2)cc(OC)c1OC 218990612 RKGJMPMJWVQBNX-UHFFFAOYSA-N 441.911 4.875 0 40 IJAB CC[C@H](C(=O)Nc1cccc(SC)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220686495 ZUDGFGGQCDTNRZ-MRXNPFEDSA-N 447.409 4.899 0 40 IJAB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 220745303 QEWKQHTVLIGJFM-FQEVSTJZSA-N 446.956 4.685 0 40 IJAB CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 222760552 XTNULABRTOYEMN-ZWKOTPCHSA-N 432.318 4.846 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccc(C)cc1 224127257 NXCSKUDADQHPFR-UHFFFAOYSA-N 434.511 4.684 0 40 IJAB COc1ccc(CCNC(=O)c2ccc(OC)c(COc3cccc(Cl)c3)c2)cc1 224143287 ADZGVZQSTLGHGS-UHFFFAOYSA-N 425.912 4.909 0 40 IJAB CCCC[C@@H](CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 224327166 ORVPIJQYNXCGIR-GOSISDBHSA-N 440.675 4.919 0 40 IJAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1 224555012 SMGCREKWFFCGQJ-MRXNPFEDSA-N 444.940 4.855 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3)cc2)cc1Cl 224573053 GPPUWBDBYRRSFU-UHFFFAOYSA-N 448.903 4.606 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1cc(C)cc(C)c1 224705790 UXIRJDIZXIDICT-OAQYLSRUSA-N 426.626 4.789 0 40 IJAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225478782 BKZBIAHYLDIXPQ-RDPSFJRHSA-N 440.584 4.576 0 40 IJAB COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225556214 RMQDSIFPAGYNIO-KRWDZBQOSA-N 449.016 4.524 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)ccc1C 225659864 GBRCBEZKJBFASW-KNQAVFIVSA-N 428.548 4.543 0 40 IJAB O=C(O)[C@@]12C[C@@H]3C[C@H](C1)C[C@@](n1ncc(Nc4cccc(Cl)c4)c(Cl)c1=O)(C3)C2 245231665 HQHPLINDBPLICK-LPPVRREYSA-N 434.323 4.674 0 40 IJAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCCn4cccn4)CCOCC3)c2)c1 257203467 AQEPURHJZMFAMR-UHFFFAOYSA-N 431.580 4.713 0 40 IJAB Cc1cc(-c2cnc(N(C)C)nc2[C@H]2CC[C@H](CNC(=O)c3csc(C)c3)CC2)on1 257276861 NVKKCYPLBBMARK-QAQDUYKDSA-N 439.585 4.580 0 40 IJAB COc1ccc([C@H]2CCCN2c2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)cc1 257331949 XUZVRZIMMJBLJY-XMMPIXPASA-N 446.551 4.594 0 40 IJAB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OP(=O)(N5CC5)N5CC5)ccc4[C@H]3CC[C@]12C 299845330 PBSTWSLCKDWMBB-RMRNXIRCSA-N 444.512 4.593 0 40 IJAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409088384 JBRGGSYMGMPXEV-CNOAHFENSA-N 425.384 4.563 0 40 IJAB CCN(CC)C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1 409215889 GENNCKFMAIDWNZ-UHFFFAOYSA-N 428.989 4.666 0 40 IJAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(C)ccc1C 409341508 BJZOIFXVAZXBQP-UHFFFAOYSA-N 440.569 4.542 0 40 IJAB O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 1659924153 NILLKOSDUJNQEG-UHFFFAOYSA-N 444.572 4.913 0 40 IJAB CCn1nc(C(C)C)cc1C(=O)N1CCC[C@@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912213 HBPLIKHDWOUGNH-DEOSSOPVSA-N 448.007 4.733 0 40 IJAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1 674844 OUULOMTZXUBWJE-UXHICEINSA-N 444.457 4.824 0 40 IJAB CCOC(=O)c1cc(Oc2ncnc3sc4c(c23)CCCC4)cc(C(=O)OCC)c1 710219 MQGOYUQQJIMZEN-UHFFFAOYSA-N 426.494 4.716 0 40 IJAB CC[C@@H](C)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845231 ANZUIFGQDARNSJ-SNVBAGLBSA-N 441.251 4.706 0 40 IJAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(N(C)C)cc1 980568 GLLIQWNJWSMNDI-UHFFFAOYSA-N 442.151 4.604 0 40 IJAB O=C(Nc1ccc(Br)cc1F)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1085598 XUVGCUJTQZGBTH-UHFFFAOYSA-N 439.240 4.641 0 40 IJAB COc1ccc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1Br 1093279 JAAFOTBXBYNODV-OAHLLOKOSA-N 448.367 4.893 0 40 IJAB CC[C@@H](C)NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1222381 CEBWJHCQRVFGGT-GOSISDBHSA-N 437.609 4.829 0 40 IJAB COc1ccc(-c2nsc3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc23)cc1 1370754 XNNQJBUKDYNBPS-UHFFFAOYSA-N 437.956 4.742 0 40 IJAB Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(Br)cc3)ccc12 2091518 BDAKOYUDRRCDCQ-UHFFFAOYSA-N 431.282 4.769 0 40 IJAB biogenic Cc1c(C)c2cc(Cl)c(OC(=O)CCCNC(=O)OCc3ccccc3)cc2oc1=O 2376617 JVJZJRWHAQFDQW-UHFFFAOYSA-N 443.883 4.675 0 40 IJAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NC[C@H]5CCCO5)ncnc4c23)CO1 2417140 DORNVAFGAGAUGV-CYBMUJFWSA-N 436.537 4.942 0 40 IJAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1C[C@H](O)c1ccccc1 2437887 XBLBGMOYGZUDLH-UGKGYDQZSA-N 449.865 4.864 0 40 IJAB COc1ccc2c3c(c(=O)oc2c1OCC(=O)c1c(C)n(C)c2ccccc12)CCCC3 2446878 PEBDJBOFVWYRLC-UHFFFAOYSA-N 431.488 4.742 0 40 IJAB Cc1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3653694 GRUYPNRDRFMLMK-UHFFFAOYSA-N 441.486 4.557 0 40 IJAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)c1 8400451 ZNTUASRGDIOXTR-UHFFFAOYSA-N 440.425 4.696 0 40 IJAB O=C(c1ccc2c(c1)OCCO2)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1 8599023 XHJZFGOMDNIJLB-UHFFFAOYSA-N 437.908 4.963 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1F)c1cccc(Cl)c1 8810235 DRGJTJGTYHBIDU-UHFFFAOYSA-N 440.830 4.810 0 40 IJAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(F)c4)cc3)CC2)cc1 9096386 KLCJDRLJBGARHR-UHFFFAOYSA-N 431.511 4.603 0 40 IJAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)c1ccc[nH]1 9632443 QFHRCLKDSPUHQK-UHFFFAOYSA-N 439.537 4.768 0 40 IJAB CCOc1ccc([C@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)cc1 9728563 HJIASVVYIJXHOT-LJQANCHMSA-N 435.915 4.502 0 40 IJAB COc1cn(CC(=O)Nc2cccc(C)c2C)c(CSc2ccc(F)cc2)cc1=O 9815980 MJIVHYCUMULSHD-UHFFFAOYSA-N 426.513 4.544 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(Cl)cc4)ccc32)cc1 10327585 BMUAJIRKVIVXMG-UHFFFAOYSA-N 426.925 4.652 0 40 IJAB CCOCCCn1c(SCC(=O)Nc2ccccc2C(C)C)nc2ccccc2c1=O 10786037 YSGRIEDNLMQBBC-UHFFFAOYSA-N 439.581 4.677 0 40 IJAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cc(Br)ccc3Cl)cc12 11726465 BHBVEVSNKKOUMG-UHFFFAOYSA-N 433.733 4.533 0 40 IJAB CC(=O)c1cccc(S(=O)(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1 12522954 KBNLLORUNZDJJJ-UHFFFAOYSA-N 437.395 4.863 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-c2ccc(F)cc2)o1 12920148 JHWXNJNJXIPRDS-UHFFFAOYSA-N 445.288 4.867 0 40 IJAB Cc1ccc2nc(C)c(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)cc2c1 12999730 ZGUREDZAOAFKBD-UHFFFAOYSA-N 440.341 4.633 0 40 IJAB O=S(=O)(NC[C@H](Nc1ccc(F)c(F)c1)c1ccccc1)c1ccc(Cl)s1 13131875 NALKSBJIICUNRW-INIZCTEOSA-N 428.913 4.811 0 40 IJAB CC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(C)cc1)S(C)(=O)=O 13713595 IPAIJGQCNYJURH-KRWDZBQOSA-N 448.894 4.851 0 40 IJAB COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 13936219 WHQOSCOOHMEHPN-UHFFFAOYSA-N 427.551 4.613 0 40 IJAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCc2sccc2[C@@H]1c1ccccc1 14244865 SGWCPADHARBRNT-IBGZPJMESA-N 433.501 4.532 0 40 IJAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 15758858 XXDVOWAYZBQEGF-UHFFFAOYSA-N 426.520 4.661 0 40 IJAB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(I)cc2)c1 16637055 XRQZOOKZNIPRIZ-UHFFFAOYSA-N 442.684 4.936 0 40 IJAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1 17094306 WQNJRDWZLZMTLX-UHFFFAOYSA-N 425.323 4.750 0 40 IJAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 18238668 SBHNEABQYDOKRC-ROUUACIJSA-N 426.900 4.636 0 40 IJAB CNc1cc(C2CCN(C(=O)c3cc4cc(C)ccc4o3)CC2)nc(-c2cccnc2)n1 19221290 POHOEQGKXYZLQO-UHFFFAOYSA-N 427.508 4.655 0 40 IJAB CCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19502677 MHVMGFCBUYMLHE-CLJLJLNGSA-N 448.607 4.552 0 40 IJAB O=C(Nc1nccs1)c1cc([C@@H]2CCN(C(=O)c3ccccc3)C2)nc2ccccc12 19761852 XGFOMOAFNDKNBF-QGZVFWFLSA-N 428.517 4.573 0 40 IJAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccccc2Cl)n2c1nc1ccccc12 20675884 GRBIOJRFJWJGFP-LEWJYISDSA-N 439.943 4.995 0 40 IJAB COc1ccc(Cn2c(SCc3nc4ccccc4o3)nc3ccccc3c2=O)cc1 21389378 MWPSUMWPEZLZQF-UHFFFAOYSA-N 429.501 4.887 0 40 IJAB O=C(NCCSCc1ccc(Cl)cc1)c1occc1CS(=O)(=O)c1ccccc1 22020518 IXIYFADQAVOOLE-UHFFFAOYSA-N 449.981 4.570 0 40 IJAB CC1CCN([C@H](CNC(=O)c2c[nH]c(=S)n2-c2ccccc2)c2cccs2)CC1 22680946 LGYPHYMLZHVEBG-GOSISDBHSA-N 426.611 4.799 0 40 IJAB O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1cccnc1Sc1ccc2c(c1)OCCO2 27851724 QLLQIDQXIUUBEC-KBPBESRZSA-N 438.471 4.855 0 40 IJAB O=C(CCn1cnc2sccc2c1=O)Nc1cc(-c2ccccc2)nc2ccccc12 32801905 YZXOCYDTKQEWNT-UHFFFAOYSA-N 426.501 4.702 0 40 IJAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)[C@]23CCC(=O)N2c2ccccc2S3)cs1 32845094 RTOWWAPWIYGLHZ-HSZRJFAPSA-N 433.558 4.637 0 40 IJAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 35166818 VMRMWSNXOCIXDX-QGZVFWFLSA-N 447.922 4.892 0 40 IJAB COc1ccc(Cc2nnc(C3CCN(C(=O)Nc4ccc(OC)cc4)CC3)s2)cc1 35597030 SRRDNKNNHCNMHL-UHFFFAOYSA-N 438.553 4.558 0 40 IJAB CCc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 35897848 VKKGASBUOOQNLP-PDWMJMLSSA-N 439.533 4.616 0 40 IJAB COC(=O)c1cccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1C 38858186 XOSSDEXIYGUGQK-UHFFFAOYSA-N 435.351 4.939 0 40 IJAB COc1cc(NC(=O)Cn2ccc3ccc(OCc4ccccc4)cc32)cc(OC)c1OC 44890932 WRFBKCISYCYMAW-UHFFFAOYSA-N 446.503 4.885 0 40 IJAB O=C(NCCCCc1nccs1)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 69419675 YAENZPGPHBGTQW-UHFFFAOYSA-N 426.929 4.995 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC[C@H]([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 72330518 VYSXRRGDFPSZTF-CVDCTZTESA-N 449.574 4.625 0 40 IJAB COc1ccc(CCC(=O)N2CCC[C@H](c3cccc(-n4ccnc4C(C)C)n3)C2)cc1 72378934 WAHRSOYDVRULIF-NRFANRHFSA-N 432.568 4.738 0 40 IJAB COc1cccc2[nH]cc([C@@H](CC(=O)NCc3ccccc3)c3ccc4c(c3)OCO4)c12 85875649 VMTWTAVPSVIPBG-IBGZPJMESA-N 428.488 4.744 0 40 IJAB biogenic CC(C)(C)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 89643084 JGUSTRTTZPLRMI-UHFFFAOYSA-N 439.562 4.714 0 40 IJAB Cc1cc2occ(CC(=O)NC[C@H]3CC[C@H](c4nnc(-c5cnccn5)o4)CC3)c2cc1C 100156143 BIZDSMKBWDYTQY-HDICACEKSA-N 445.523 4.522 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@H]2C1 100744926 BERXNMPMOXOUNS-SJORKVTESA-N 440.293 4.514 0 40 IJAB C[C@@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)[C@H]1C[C@H]2CC[C@H]1C2 101157597 OELLNEOIZQVBDK-YQFWSFKMSA-N 428.458 4.970 0 40 IJAB Cc1ccc(C)c(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 113962640 GDQCJZXILNWNKV-UHFFFAOYSA-N 428.476 4.507 0 40 IJAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 138713059 LOUQACFDGKVUDG-UHFFFAOYSA-N 442.821 4.650 0 40 IJAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 222596253 DUYUUWXIRXOCIH-QGZVFWFLSA-N 445.350 4.572 0 40 IJAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccc(Cl)cc2)o1 223629961 GRZHCQDSTXVZBE-WOJBJXKFSA-N 445.997 4.834 0 40 IJAB O=C(NCCCc1ccccc1Cl)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 223968527 FVKKQMKXCCLETK-UHFFFAOYSA-N 446.931 4.643 0 40 IJAB CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224039352 MTDSSODVBFBIBA-FQEVSTJZSA-N 436.596 4.666 0 40 IJAB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cccc(SC)c3)ccc2C)cc1 224060267 OTHMWNGHBZUVED-UHFFFAOYSA-N 442.562 4.779 0 40 IJAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Cl)c3)cc2C)cc1 224222669 LGZITGQUIHACPC-UHFFFAOYSA-N 444.940 4.734 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1Cl 225413407 WEWZLDRAIAMMFO-ROUUACIJSA-N 430.976 4.613 0 40 IJAB COc1ccc(OC)c([C@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)c1 225622023 OHEKFJZINOUGHW-AWEZNQCLSA-N 436.346 4.846 0 40 IJAB CC(C)Oc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cc1 225917527 YUWMIBSGQYJKBB-UHFFFAOYSA-N 445.384 4.860 0 40 IJAB O=C(Nc1ccc(C(F)(F)F)cc1)N1CC[C@@H](Oc2ccc(Br)cn2)C1 238861232 KSEHDZIQTFKVJI-CQSZACIVSA-N 430.224 4.548 0 40 IJAB CC(=O)O[C@@H]1C=C2C(C)=C[C@@H]3[C@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 245247220 SDHHPVPFUVQWKY-KZDPCEKBSA-N 428.569 4.938 0 40 IJAB Cc1ncc(-c2onc(C)c2C)c([C@H]2CC[C@H](CNC(=O)Cc3ccc(F)cc3)CC2)n1 257205525 AZMBWPCFEOOZAQ-MXVIHJGJSA-N 436.531 4.829 0 40 IJAB CN(C)C(=O)c1cc([C@H]2CC[C@H](CNC(=O)c3cc(C4CC4)on3)CC2)nc2ccccc12 257338786 YYYYPAVUCQPJNL-QAQDUYKDSA-N 446.551 4.506 0 40 IJAB C[C@H]1CCCC[C@@H]1NC(=O)c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12 306127436 FYNQFHYRWLMAAZ-WMZOPIPTSA-N 446.580 4.773 0 40 IJAB CCc1ccccc1N(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1ccc(C)cc1 408563367 LZYDNBCYJYYDTQ-UHFFFAOYSA-N 442.625 4.982 0 40 IJAB C[C@H](NC(=O)COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 408664835 KSRUEKXDVGRWLS-AWEZNQCLSA-N 437.323 4.523 0 40 IJAB Cc1cc(C)c(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCC4)cc3c2)c(C)c1 408713220 ONADKUVMLKWNHZ-UHFFFAOYSA-N 428.579 4.863 0 40 IJAB CCOC(=O)c1sc(NC(=O)COc2ccccc2)c(C(=O)Nc2ccccc2)c1C 409073947 UXVBHKKEVSDSGS-UHFFFAOYSA-N 438.505 4.503 0 40 IJAB CCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(CC)cc1 409210024 DALUGUFRAYXZDH-UHFFFAOYSA-N 429.611 4.635 0 40 IJAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 409266118 JSOXIAUBKBHRLC-INIZCTEOSA-N 444.940 4.746 0 40 IJAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 409381476 HDERTOJXVHKTEV-UHFFFAOYSA-N 430.533 4.988 0 40 IJAB COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)O)C[C@@H]1C(C)(C)O2 585264816 PHWVKDYXZGCBQK-SNHGZMDHSA-N 432.900 4.746 0 40 IJAB CC(C)c1cc(C(C)C)c(S(=O)(=O)NCC(=O)N2CCc3ccccc32)c(C(C)C)c1 1561200379 ZDSMQVLQMXUSRG-UHFFFAOYSA-N 442.625 4.924 0 40 IJAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)NC3CCCCC3)C3CCCC3)cc2c1 879540 QAJUUQFPBJKTJK-UHFFFAOYSA-N 427.614 4.879 0 40 IJAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)cc2c1 926767 SGBZDOFYOOTNHF-UHFFFAOYSA-N 434.588 4.581 0 40 IJAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c(C)c1 1256262 VNZDPPBKTLQQTL-UHFFFAOYSA-N 427.548 4.827 0 40 IJAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 1511909 ODMYJDIRZXMKFR-UHFFFAOYSA-N 443.594 4.873 0 40 IJAB O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(OC(F)(F)Cl)cc1 2192375 MODOMKXEKLRKEF-UHFFFAOYSA-N 436.842 4.650 0 40 IJAB Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2cnccn2)cc1 2343119 ZLHLIGLKJZBIDW-UHFFFAOYSA-N 444.564 4.689 0 40 IJAB Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nnc2-c2cccnc2)c(C)c1 3317218 CMTAZFXWIVPFAE-UHFFFAOYSA-N 429.549 4.701 0 40 IJAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2Oc2ccccc2)cc1 3322396 PKAQOLRGIZQBBI-UHFFFAOYSA-N 432.505 4.799 0 40 IJAB Cc1ccc(COc2ccccc2/C=c2/sc3nnc(-c4ccccc4C)n3c2=O)cc1 3651571 NBDPAUOERHMFOT-HZHRSRAPSA-N 439.540 4.562 0 40 IJAB O=C1N/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1F 3652709 FTTCAZTVYOJXEB-OEAKJJBVSA-N 425.463 4.922 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)Nc4ccc(CCO)cc4)c(C)c3cc2c1C 8765089 KHCCAFQOLQUEDW-UHFFFAOYSA-N 433.504 4.879 0 40 IJAB biogenic Cc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1Cl 8859993 YXPOUSGYPXVQGE-UHFFFAOYSA-N 426.969 4.826 0 40 IJAB Cc1ccccc1C(=O)NC(=S)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902829 FFJMRVHQGGATMI-UHFFFAOYSA-N 436.518 4.577 0 40 IJAB O=C(CSc1ccc2c(c1)OCCO2)N1CCc2sccc2[C@H]1c1cccs1 9377462 KHPKDXFILAWCEF-NRFANRHFSA-N 429.588 4.847 0 40 IJAB CCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1OC 9615972 SBFKQODVVHFDNQ-UHFFFAOYSA-N 427.678 4.550 0 40 IJAB CCOc1cc(C(=O)Nc2nnc(-c3ccccc3SC)o2)cc(OCC)c1OCC 9707574 RBWYJXKQKWTEGX-UHFFFAOYSA-N 443.525 4.907 0 40 IJAB O=C(c1cccs1)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9948528 QZIFFTZAEOZHMI-UHFFFAOYSA-N 425.464 4.531 0 40 IJAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(Br)c2)c1 10021747 BRFKRBJOVGIISK-UHFFFAOYSA-N 445.338 4.527 0 40 IJAB FC(F)(F)c1cccc(-c2noc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)c1 10036674 MNDYGZQGGVSYGC-QGZVFWFLSA-N 431.414 4.864 0 40 IJAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1 10252644 OSSJIWQBGKGNEF-UHFFFAOYSA-N 447.390 4.763 0 40 IJAB CN(C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 10285439 MEXZONJEMZSOCG-UHFFFAOYSA-N 449.359 4.852 0 40 IJAB Cc1cc(Br)cc(Cl)c1OCC(=O)N[C@H](Cc1ncc[nH]1)c1ccccc1 10643925 MZOVKFTVSCDSSQ-QGZVFWFLSA-N 448.748 4.613 0 40 IJAB CN(C)[C@H](CNC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cccc(F)c1 11603853 YCDSTUDXBRYOGM-JOCHJYFZSA-N 430.483 4.575 0 40 IJAB Cc1nc(SCC(=O)N2CCC[C@@H](c3nc4ccccn4c3NC(C)(C)C)C2)oc1C 12088152 LFKBGWHGQWGOEI-QGZVFWFLSA-N 441.601 4.648 0 40 IJAB COc1ccc2cc(CN(Cc3ccc(C)cc3)C(=O)c3cccc(F)c3)c(=O)[nH]c2c1 12644777 ZFEYLVJUTRGJDK-UHFFFAOYSA-N 430.479 4.827 0 40 IJAB CS(=O)(=O)c1ccccc1C(=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 12765400 ZZGQOXYKPDTZPG-UHFFFAOYSA-N 441.361 4.697 0 40 IJAB CC(C)(C)C(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2)cc1 12907318 ATISULVKDKDXKI-LJQANCHMSA-N 449.532 4.515 0 40 IJAB COc1ccc(C(=O)N[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)C(C)C)cc1 13147749 BNJKIBOQBVDOAD-SANMLTNESA-N 444.575 4.788 0 40 IJAB CCN(CC)CCCn1cnc2c(c1=N)[C@H](c1ccc(Cl)cc1)c1ccc(O)cc1O2 13572967 FUALFZVHYDGXHW-OAQYLSRUSA-N 438.959 4.739 0 40 IJAB CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716199 HHCKJNPYOFNBCG-GOSISDBHSA-N 429.369 4.794 0 40 IJAB O=C(CCC(=O)N1CCC(Cc2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1 13770221 PJQIVEMOUQUOSK-UHFFFAOYSA-N 440.613 4.786 0 40 IJAB COc1cc2c(cc1NC(=O)COc1cccc(N3CCCC3=O)c1)oc1ccccc12 15512734 YEXAHNSALNUGGO-UHFFFAOYSA-N 430.460 4.739 0 40 IJAB O=c1oc2ccc(Br)cc2cc1S(=O)(=O)c1ccc(Cl)c(Cl)c1 15830796 WDLJJGNFXFKOPQ-UHFFFAOYSA-N 434.094 4.695 0 40 IJAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(-c3cccs3)cs2)cc1OC 17012027 NIPYLPVEZHHREZ-UHFFFAOYSA-N 440.550 4.564 0 40 IJAB CCCCOC(=O)[C@@H](CCCC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18042322 OQPAMSKMUVBUBD-HJGXUNPXSA-N 445.559 4.781 0 40 IJAB CC(C)(C)c1csc(NC(=O)c2cc(C3CCN(C(=O)C4CCCC4)CC3)no2)n1 19084602 ISZCSDBUBWYQKC-UHFFFAOYSA-N 430.574 4.577 0 40 IJAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4ccc(-c5ccccc5)[nH]4)C3)cc2n1 19117053 MTVYUBNWXWGQOZ-MRXNPFEDSA-N 439.441 4.681 0 40 IJAB Cc1cc2c(cc1Cl)[C@@H](O)CC1(CCN(C[C@H](O)c3c(C)[nH]c4ccccc34)CC1)O2 19125621 WSJFAQGUISZBKH-VXKWHMMOSA-N 440.971 4.822 0 40 IJAB Cc1cnccc1C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 19239433 AHZLMIJGQQDFSL-CQSZACIVSA-N 432.471 4.947 0 40 IJAB CCOCc1ccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1 19531282 NVNBOSHTPXESCD-QHCPKHFHSA-N 445.567 4.509 0 40 IJAB COCCn1cc(CN2CC[C@@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)c2ccccc21 19704361 DUUUCFAUCSHOPE-LJQANCHMSA-N 448.542 4.718 0 40 IJAB Cc1nc([C@H]2CCCCN2C(=O)C2CCCCC2)nc2c1CCCN2Cc1ccccn1 19706193 BKXKJDRRBSTXAH-HSZRJFAPSA-N 433.600 4.767 0 40 IJAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C)c1ccc(C)cc1 20042984 AHHABCZAOXTTLP-HSZRJFAPSA-N 428.598 4.749 0 40 IJAB COc1ccc(-c2c(C(C)C)nc3nc(SCc4ccccc4)nn3c2N)cc1OC 20676183 OQQKRWWUNXWWJA-UHFFFAOYSA-N 435.553 4.806 0 40 IJAB Cc1c(-c2ccccc2)sc(NC(=O)CCc2ccsc2)c1C(=O)N1CCOCC1 21901549 OMIQOTPDSNQMAL-UHFFFAOYSA-N 440.590 4.829 0 40 IJAB C[C@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OC[C@@H]1CCCO1 21999864 BBKDWPHJZANJGB-KSSFIOAISA-N 428.872 4.565 0 40 IJAB biogenic,in-vitro COc1ccc(CNC(=O)c2ccc(CN3CCCc4ccccc43)cc2)c(OC)c1OC 22526319 ZRXGUXWXYSWDIV-UHFFFAOYSA-N 446.547 4.595 0 40 IJAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)OCC(=O)N(C)Cc3cccs3)sc2n1 23297797 OQZPARLKITXBOA-UHFFFAOYSA-N 439.562 4.581 0 40 IJAB O=S(=O)(c1ccc(NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)nc1)N1CCCC1 23408600 WOJOQEIVFSLEEY-JOCHJYFZSA-N 446.576 4.591 0 40 IJAB COc1ccc([C@H]2CCCN2C(=O)CCc2ncc(-c3c(F)cccc3F)o2)cc1OC 25618189 VBWCLYQKMMBUMX-GOSISDBHSA-N 442.462 4.933 0 40 IJAB CCc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCCC2)cc1 28292671 QSJVFARSEGXQGX-NRFANRHFSA-N 438.955 4.884 0 40 IJAB CNC(=O)c1ccc(CN(C(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)C2CC2)cc1 32816594 LZSJAYYZXGFBAI-IBGZPJMESA-N 428.532 4.672 0 40 IJAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)c2nc3ccccc3s2)cc1 32899290 NYLZSEWPOSFGSG-UHFFFAOYSA-N 426.501 4.580 0 40 IJAB O=C1C[C@H](c2ccc3c(c2)OCO3)N1C1(C(=O)Nc2ccc3[nH]ccc3c2)CCCCC1 38856593 OWVNNSJTFJFIIR-HXUWFJFHSA-N 431.492 4.512 0 40 IJAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3C[C@H](C)O[C@H](C)C3)o2)c1 39843998 KTXZKTCXQLQXIK-IYBDPMFKSA-N 446.956 4.750 0 40 IJAB O=c1[nH]c(N2CCN(Cc3ccccc3)CC2)nc2c(-c3ccc(Cl)cc3)csc12 44169355 SJJASNQAZTURBP-UHFFFAOYSA-N 436.968 4.627 0 40 IJAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 46079019 RMOSAWBYVHTAED-UHFFFAOYSA-N 446.478 4.848 0 40 IJAB COc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4cccc(C)c4)cc3)cn2)c1 49421827 NAFCSMCLXHIEBE-UHFFFAOYSA-N 440.503 4.753 0 40 IJAB Cc1ccccc1C(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1 57316281 FXRZASUBPLDYND-UHFFFAOYSA-N 429.339 4.822 0 40 IJAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1SCc1ccsc1 69969036 SKYNJQNMWBQFIN-UHFFFAOYSA-N 443.594 4.624 0 40 IJAB COc1cc(CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1C 72291409 RBVWLHPYDOUYQB-UHFFFAOYSA-N 429.564 4.507 0 40 IJAB CCOc1ccccc1CN(C[C@H](C)O)C(=O)/C=C/c1cc(Cl)c(OC)c(OCC)c1 78282128 JJDISDCBQBOHPH-FLVLSHQESA-N 447.959 4.569 0 40 IJAB CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCc1cccs1 96865416 YKZUWDFQTNURAQ-VCHYOVAHSA-N 449.484 4.799 0 40 IJAB CC(=O)Nc1cccc(O[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1 97960015 RCQHHSGMHVALAO-INIZCTEOSA-N 436.122 4.804 0 40 IJAB COc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1Cl 102529268 PUAGAWFCDUCCCN-UHFFFAOYSA-N 433.895 4.845 0 40 IJAB CC(C)c1ccc(OCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 218963805 SCAFOQUKODHQBM-UHFFFAOYSA-N 444.329 4.660 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222486084 OHAXBAPHZODOSZ-HNNXBMFYSA-N 439.408 4.698 0 40 IJAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1cccc(Cl)c1 223516641 GWVSZJJTYZFJSB-LJQANCHMSA-N 447.044 4.949 0 40 IJAB O=C(COc1ccc2c(c1)CCCC2)Nc1ccccc1C(=O)NCCc1ccccc1 224949314 KBRSGEMYGZPNTA-UHFFFAOYSA-N 428.532 4.555 0 40 IJAB CN(c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1Cl)S(C)(=O)=O 225973758 IJQGEUDGGHNQIU-UHFFFAOYSA-N 430.913 4.780 0 40 IJAB CCc1cccc2c(CN3CCO[C@H](c4c(C(N)=O)sc5ccccc45)C3)cn(C)c12 257310780 UGNSHVJRHWHMKV-FQEVSTJZSA-N 433.577 4.628 0 40 IJAB Cc1ccc(-c2nc(C(=O)NCc3ccccc3)nn2-c2ccc(Br)cc2)cc1 408692544 OYJMQGHIBGPEJW-UHFFFAOYSA-N 447.336 4.935 0 40 IJAB O=C(NCc1ccccc1)c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1 408692941 YXUQBSJYHXZMDC-UHFFFAOYSA-N 433.309 4.627 0 40 IJAB CCCNC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409210827 GWLDTCHEBSRPFI-YBEGLDIGSA-N 438.427 4.528 0 40 IJAB Cc1n[nH]c(C)c1[C@@H]1CCCN1CC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 540242098 QBCVURRECZNEHG-DHLKQENFSA-N 441.579 4.593 0 40 IJAB O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 604826151 YZMUFZUVUCYTQJ-IFMALSPDSA-N 449.530 4.781 0 40 IJAB Cc1cncc(NC(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)c1 643576703 UCTHEKVHXGROHU-UHFFFAOYSA-N 446.551 4.971 0 40 IJAB COc1ccc(OC)c(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c1 929729 FUPQSGFOSPGUOU-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB Cc1cccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2)c1 1105874 YJPWOLOAPKQOPB-NRFANRHFSA-N 433.895 4.645 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1)c1ccccn1 1354595 UHUWHCIVJLCWLE-UHFFFAOYSA-N 444.491 4.799 0 40 IJAB COc1ccc(CCNC(=O)c2cccnc2SCCC(F)=C(F)F)cc1OC 1403698 IMZIJQOXCJEASO-UHFFFAOYSA-N 426.460 4.631 0 40 IJAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 2704091 MDKIKCFVLXVVIW-HSZRJFAPSA-N 443.430 4.715 0 40 IJAB Cc1cccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccccc3c2=O)c1C 3247884 QPOAFOITGIAPOS-UHFFFAOYSA-N 429.545 4.758 0 40 IJAB CCCCCOc1ccc(-c2nc3s/c(=C\c4cccc(Cl)c4)c(=O)n3n2)cc1 3649004 SECMFNOGWQGDGG-RGEXLXHISA-N 425.941 4.588 0 40 IJAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 5946775 HRIWSOUOSJNFKK-UHFFFAOYSA-N 447.560 4.783 0 40 IJAB COc1ccccc1NCC(=O)Nc1ncc(Cc2cccc(Br)c2)s1 6161560 SOQODRRBEBGGSI-UHFFFAOYSA-N 432.343 4.556 0 40 IJAB Cc1ccc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1C 6410153 SHUACKBVRLFZFI-UHFFFAOYSA-N 442.556 4.808 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)NCc2ccccc2)cc1 8452477 JGAGWIYJOYKISN-UHFFFAOYSA-N 429.303 4.941 0 40 IJAB COc1cc(CCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc(OC)c1OC 8825220 CXICFWVMZYXKPH-UHFFFAOYSA-N 434.464 4.685 0 40 IJAB CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1)N(C)C 8902004 UTLMJOAUMHTXPE-JOCHJYFZSA-N 434.609 4.803 0 40 IJAB COc1ccc(NC(=O)c2cnc3nc(SCc4cccc(Cl)c4)nn3c2C)cc1 9059479 XVEYCXKUHGUACE-UHFFFAOYSA-N 439.928 4.639 0 40 IJAB CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc21 9166156 RBULGTPHMIZXDA-UHFFFAOYSA-N 444.597 4.801 0 40 IJAB CCc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2nccs2)cc1 9250235 LQRCUGMVPYNUQI-UHFFFAOYSA-N 426.567 4.700 0 40 IJAB Clc1ccc(OCC2=NNC(COc3ccc(Cl)cc3Cl)=NN2)c(Cl)c1 9404631 HXJCJGHPMWOSSB-UHFFFAOYSA-N 434.110 4.578 0 40 IJAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2Cl)C[S@@](=O)C3)c(C)c1 9413709 RTPUGGLJMFKACL-NDEPHWFRSA-N 434.348 4.811 0 40 IJAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N[C@H](C)c4ccc5c(c4)OCO5)c23)C1 9442724 BLQVONITUXHIAM-QWHCGFSZSA-N 441.578 4.514 0 40 IJAB COc1ccc(-c2nnc(S[C@H](C(=O)NC3CC3)c3ccccc3)n2CC(C)C)cc1 9644619 YDBIFMUIJCBYTF-NRFANRHFSA-N 436.581 4.722 0 40 IJAB Cc1ccc(N(CCCC(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1C 10362866 DMQHTYCGAPMSOA-UHFFFAOYSA-N 429.369 4.795 0 40 IJAB CN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1 10882087 WHLFXXTTZNRHDP-UHFFFAOYSA-N 449.967 4.656 0 40 IJAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)c3ccccc23)sc2c1CCCC2 12413903 VATYWSSBHYTSBJ-UHFFFAOYSA-N 433.526 4.897 0 40 IJAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCC[C@@H]2c2cccn2C)cc1 12567214 JXHRYHWWFNUIIJ-CLJLJLNGSA-N 442.563 4.549 0 40 IJAB Cc1nccn1CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 12601150 FSKDYDSAYVZZJB-UHFFFAOYSA-N 428.945 4.676 0 40 IJAB Cc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 12917898 NQOSWGJDOSXJPC-KRWDZBQOSA-N 426.925 4.527 0 40 IJAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc(NC(C)=O)s1)CC2 12928558 GQZOZDRVKAXZIN-OAQYLSRUSA-N 442.562 4.573 0 40 IJAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc2c(s1)CC[C@H](C)C2 12991758 XBNWNCMIYGYDQC-LBPRGKRZSA-N 435.387 4.655 0 40 IJAB COc1cccc(CN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13025566 UKIKBARTJQMDES-JOCHJYFZSA-N 438.549 4.792 0 40 IJAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Nc2cc(C)ccc2OC)cc1 13042492 NWXCCIQSRFLZDL-QGZVFWFLSA-N 433.508 4.704 0 40 IJAB O=C(COc1ccc(OCc2ccccc2)cc1)Nc1cc(Cl)ccc1-n1cncn1 13125878 JAIPUKWXUOWJJI-UHFFFAOYSA-N 434.883 4.517 0 40 IJAB COc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC 13995397 CGMDXAGZHFDYGH-ZUOKHONESA-N 427.501 4.500 0 40 IJAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(F)cc1 14412198 GVFJDPGOTISDRM-UHFFFAOYSA-N 448.903 4.676 0 40 IJAB COc1ccc(-c2csc3c2NC(=O)C[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1OC 15106976 SROAPTQWFJCOMA-CQSZACIVSA-N 441.505 4.629 0 40 IJAB CC[C@@H](CO)NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 16611374 MMWCBORRRGIDDD-HNNXBMFYSA-N 428.754 4.551 0 40 IJAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)CCC4CCCC4)ccc32)cc1 16954412 JXFCMVJMASVYAB-UHFFFAOYSA-N 442.581 4.746 0 40 IJAB c1csc(-c2nc(N3CCC(c4nc5ccccc5[nH]4)CC3)ncc2-c2cnccn2)c1 19375811 VKHMFZGHOXHMNQ-UHFFFAOYSA-N 439.548 4.922 0 40 IJAB O=C(NCc1cccc(F)c1)c1cc([C@@H]2CCCN(Cc3ccnc4ccccc34)C2)no1 19376084 RPIWKABZGXLTAV-HXUWFJFHSA-N 444.510 4.672 0 40 IJAB O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)c1cccc(F)c1 19400703 RBWMPGWABNAJDZ-DVECYGJZSA-N 439.481 4.882 0 40 IJAB COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccccc4F)C[C@H]23)c1 19566358 IWSUSVKEJQLUOH-RGSZASNESA-N 444.550 4.965 0 40 IJAB COCCOc1cccc(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1 19568901 PZZLJZHHCCYFHU-QGZVFWFLSA-N 449.473 4.955 0 40 IJAB CNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2ccccc2OC)CC1 19700468 DNRXIRBJXMZNFV-UHFFFAOYSA-N 442.559 4.573 0 40 IJAB Cc1ccc2c(c1)cc(C(=O)N1CCC[C@H](c3ccc(C(=O)N4CCCCC4)cn3)C1)n2C 19705565 OVMPXZRNHCRWSS-NRFANRHFSA-N 444.579 4.528 0 40 IJAB O=C(c1ccccc1)N1CCC[C@@H](c2ccc3c(NCc4ccc(F)cc4)n[nH]c3n2)C1 19742861 XKXSKEBIAULPTO-LJQANCHMSA-N 429.499 4.729 0 40 IJAB Cc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN4C(=O)CC4CCCC4)nc32)cc1 19743164 NPUCPKVMNHIZKK-QHCPKHFHSA-N 446.595 4.817 0 40 IJAB Cn1cccc1[C@@H](CNC(=O)COc1ccc(C(C)(C)C)cc1)N1CCc2ccccc2C1 21151796 YKZBPQTVEJVGLN-AREMUKBSSA-N 445.607 4.617 0 40 IJAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 23506724 FAGYXJIUTAHXGX-HNNXBMFYSA-N 430.476 4.599 0 40 IJAB COc1cccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OCC(C)C 32070359 RMOMGAZYLDTZKB-HNNXBMFYSA-N 441.919 4.791 0 40 IJAB CC(=O)c1ccccc1NC(=O)CNc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 40155656 PBEICDSMOHCPJR-UHFFFAOYSA-N 445.397 4.804 0 40 IJAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1 40717942 HDXCPXWEEWSCHU-UHFFFAOYSA-N 449.938 4.563 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3ccsc3c2=O)c1 57487476 KTDFKBUXUOITHV-UHFFFAOYSA-N 443.500 4.765 0 40 IJAB O=C(Nc1cccc(NC(=O)N(Cc2cccnc2)C[C@@H]2CCCO2)c1)c1cccs1 58289447 PSDUUTWXTHBRGQ-FQEVSTJZSA-N 436.537 4.609 0 40 IJAB COC(=O)c1cc(C)nc2nc(SCc3sc4ccccc4c3Cl)nc(O)c12 60823768 XXFMYEZFUWPQEW-UHFFFAOYSA-N 431.926 4.986 0 40 IJAB CCN(CC)CCn1cc(NC(=O)c2ccccc2SCc2csc(C)n2)cn1 62582064 UYCOHDPJWNCNLO-UHFFFAOYSA-N 429.615 4.534 0 40 IJAB CCOc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 67259629 KFGSUEBBQBMERD-UHFFFAOYSA-N 432.501 4.805 0 40 IJAB CC[C@H](NC(=O)Nc1ccnn1CC(C)C)c1noc(-c2cccc(Br)c2)n1 72277755 ZAFDNBRDQBVYEE-HNNXBMFYSA-N 447.337 4.624 0 40 IJAB COc1ccc2[nH]c3c(c2c1)CCN(Cc1cccn1-c1cccnc1)[C@@H]3c1cccnc1 72342009 DONJKMNCWWCYJK-HHHXNRCGSA-N 435.531 4.905 0 40 IJAB Cc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(c3ccccc3)C23CCCCC3)s1 72400372 XXGYWQMKFZAQFX-HXUWFJFHSA-N 432.549 4.932 0 40 IJAB C[C@@H]1CN(CC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)c2ccccc2NC1=O 78954032 GYQSANLJHPMZEJ-GOSISDBHSA-N 443.551 4.563 0 40 IJAB CC[C@@H](C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 84726734 LVQPFMCHWHZNSC-WAIKUNEKSA-N 434.577 4.668 0 40 IJAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@@H]4c2ccsc2)cc1 85879448 MQZJLPUHVZXFGV-MRXNPFEDSA-N 434.469 4.980 0 40 IJAB biogenic Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCC(N(C)C(C)C)CC1 89520855 LVWNZBVCMLNOEP-ZHACJKMWSA-N 429.008 4.546 0 40 IJAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCCc5ccccn5)cc34)co2)c1 96154357 BEOHFASGSTWLFP-UHFFFAOYSA-N 440.459 4.526 0 40 IJAB CCOC(=O)C1=C(C)N2C(c3ccc4c(c3)OCCO4)=CSC2=N[C@@H]1c1ccccc1 101405375 TYKOPTYNEGIWQW-JOCHJYFZSA-N 434.517 4.753 0 40 IJAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5cc(OC)ccc5OC)(C4)C2)C3)cc1 102910797 OKCPODDDLHOLHE-HFCJMSRESA-N 435.564 4.867 0 40 IJAB COCCOc1c(Cl)cccc1NC(=O)N(C)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C 107364977 WDXPUOQDUUUXML-PGRDOPGGSA-N 445.991 4.740 0 40 IJAB O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1Cc1ccc(I)cc1 215226599 ARXYPJRHKOVWQQ-OQLLNIDSSA-N 439.249 4.667 0 40 IJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 216323464 ZLJUITQGKUTOTG-SFHVURJKSA-N 438.549 4.764 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 219096370 AQOWNIJUACZXMC-GCJKJVERSA-N 430.614 4.715 0 40 IJAB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 220754445 NJTCLMVJUHUHHK-GOSISDBHSA-N 438.977 4.655 0 40 IJAB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222499508 FGUWNIAJXYYSFE-HXUWFJFHSA-N 434.920 4.816 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)ccc1C 222541738 YQARSGAMGBQKRT-OAQYLSRUSA-N 430.976 4.668 0 40 IJAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1 222666873 WDHMFHDFQYIYCI-INIZCTEOSA-N 437.367 4.624 0 40 IJAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222812644 FPIHWDWVQKDPKU-SFHVURJKSA-N 430.976 4.668 0 40 IJAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 223016779 AIGCGHGSPLDQAH-NRFANRHFSA-N 426.900 4.968 0 40 IJAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1 223473241 KRVGKQNAHZGVGK-HXUWFJFHSA-N 430.614 4.777 0 40 IJAB COc1ccc(CN(C(C)=O)[C@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 223541590 ONOKXZIDYURUDI-DEOSSOPVSA-N 436.939 4.755 0 40 IJAB Cc1cccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224122116 PHUPANJRGZBHSB-KRWDZBQOSA-N 445.401 4.632 0 40 IJAB CN(C)c1nc(N2CCCCC2)ncc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 224146400 HGCUJUPRXYZTJN-UHFFFAOYSA-N 442.873 4.849 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(F)cc3)cc2Cl)cc1 224410135 OUPQYPRKHZIFMP-UHFFFAOYSA-N 446.931 4.561 0 40 IJAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(F)cc1 224585591 KDMHLTKCQMFXIL-HSZRJFAPSA-N 444.616 4.947 0 40 IJAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O 224864495 XZOKEYYLNUXCNB-UHFFFAOYSA-N 436.540 4.583 0 40 IJAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(I)cc1 225011120 HFUFCQOPKWFADO-UHFFFAOYSA-N 441.681 4.715 0 40 IJAB Cc1ccc(C(=O)NCCSCc2cccc(Cl)c2)c(I)c1 225012019 CJHUBZGFPMMHJO-UHFFFAOYSA-N 445.753 4.916 0 40 IJAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1C 225168794 SBXFYBBVHSVCTE-PKOBYXMFSA-N 430.976 4.668 0 40 IJAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C 225188614 OMBXROCGKVLYLE-HSZRJFAPSA-N 440.559 4.769 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1 225548303 ODNCCGTWVPNJTE-RUZDIDTESA-N 446.616 4.782 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)c(C)c1 225611733 FSMPXAWJKMCWGS-VWLOTQADSA-N 448.994 4.885 0 40 IJAB CN(c1ccc(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)S(C)(=O)=O 225978297 ANRIFZNWDSRZQA-UHFFFAOYSA-N 444.940 4.709 0 40 IJAB Cc1ccsc1CN1C[C@@H](c2nccs2)[C@@]2(CCN(Cc3cccs3)C2=O)C1 306139016 SNFONVYIHNNJMH-LAUBAEHRSA-N 429.636 4.593 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1cccc(Cl)c1Cl 408661769 HQAFXQOCEYVADN-UHFFFAOYSA-N 443.714 4.856 0 40 IJAB CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408670838 JLXIASFHMWPKSF-MLDBQTBOSA-N 428.532 4.765 0 40 IJAB CC1=CC[C@@H]2C(=O)N(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408689136 XQTHYMHUZBINTF-RBUKOAKNSA-N 443.330 4.892 0 40 IJAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 408730033 DMXBSRCRDWTVTD-HVHOJJEHSA-N 435.479 4.517 0 40 IJAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1Cl 409012592 QSQLPKIJADFMBC-CEITULEQSA-N 432.325 4.770 0 40 IJAB Cc1cc(OCC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)ccc1Cl 409098320 PLNQDFIPUSPDQK-AGKSTNPPSA-N 446.897 4.939 0 40 IJAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 409154408 AICPYOQIDKORMU-WQRHYEAKSA-N 430.913 4.802 0 40 IJAB COc1ccc2nc(C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)ccc2c1 585091798 QMPCMOGFEBAIOM-UHFFFAOYSA-N 426.472 4.784 0 40 IJAB C[C@H]1CC(=O)NCCN1C(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)C[C@@H](C)C2 607920752 SXPSAKMONPZVIA-PKJVOEQJSA-N 439.559 4.708 0 40 IJAB COc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCCCCO3)cc1 643583681 HGZYXMJHGHYLET-UHFFFAOYSA-N 444.575 4.868 0 40 IJAB Cc1cc(S(=O)(=O)NC[C@@H](O)c2cc(-c3ccco3)cs2)c(Cl)cc1Cl 1775972009 RWYLEUBCZGPAPO-CQSZACIVSA-N 432.350 4.635 0 40 IJAB Cc1ccccc1CC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 2037905464 LNLAHSHLXDMOBV-UHFFFAOYSA-N 448.607 4.628 0 40 IJAB COc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)cc(OC)c1 929715 OBBXPJYSRXSGBP-UHFFFAOYSA-N 436.537 4.556 0 40 IJAB Cc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 989779 NMNPDNUAGVPGBK-UHFFFAOYSA-N 437.297 4.509 0 40 IJAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)cc1 1223706 IWXZLWWBWQCTIO-UHFFFAOYSA-N 444.560 4.933 0 40 IJAB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)cc2)c(C)c1 1512595 KIQIFHWFCYJYIW-UHFFFAOYSA-N 432.907 4.900 0 40 IJAB CSc1nc(SCC(=O)Nc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2214708 RCIOPHVAKUBYQC-UHFFFAOYSA-N 431.608 4.995 0 40 IJAB COc1ccc(Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc4c(cc32)OCO4)cc1 2690318 CXWWUFKVRPGTHW-UHFFFAOYSA-N 447.874 4.672 0 40 IJAB aggregator COc1ccccc1Cn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(OC)c(OC)cc21 2692181 WHLQHHSRRCDTTL-UHFFFAOYSA-N 443.499 4.615 0 40 IJAB CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H]([C@@H](C)CC)C(=O)N23)cc1 2964629 KLPDAACFRMQTBG-BTYIYWSLSA-N 434.565 4.626 0 40 IJAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 3185259 WBOITBVHWHTENJ-KPKJPENVSA-N 427.353 4.676 0 40 IJAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1 3295150 BCQHLGYYPZDEBK-UHFFFAOYSA-N 431.517 4.927 0 40 IJAB COc1ccc2cc(CN(Cc3ccco3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1 6245320 ICXMNVGDEPLZOQ-UHFFFAOYSA-N 433.533 4.837 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1 6577919 LYXJGNOOZKYQIK-UHFFFAOYSA-N 449.555 4.683 0 40 IJAB O=C(NN1CCOCC1)c1cc(-c2ccc(-c3ccccc3Cl)o2)nc2ccccc12 8741966 BDIOIIFESCTGTJ-UHFFFAOYSA-N 433.895 4.792 0 40 IJAB O=C(O)CCCC(=O)Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 8814185 HHJOKQZNAWDFOC-UHFFFAOYSA-N 427.460 4.654 0 40 IJAB CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 8815829 KWXVECJCHYYHBA-HXUWFJFHSA-N 430.957 4.920 0 40 IJAB CCCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1OCCC 8867950 RGMUCYBKOYCLAC-OAHLLOKOSA-N 443.475 4.859 0 40 IJAB COc1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)cc1 8875950 RQQATLWMIZCPAD-UHFFFAOYSA-N 449.561 4.710 0 40 IJAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(F)cc3)ccc21 8959309 PVEYSKXBAJBWFC-UHFFFAOYSA-N 428.504 4.641 0 40 IJAB COc1ccc(NC(=O)c2cc3c(n(-c4ccc(C)cc4)c2=O)CC(C)(C)CC3=O)cc1 8964412 QBGMKMZDNFYVFV-UHFFFAOYSA-N 430.504 4.562 0 40 IJAB O=C(OCCOc1c(Cl)cccc1Cl)C1CCN(C(=O)c2ccc(F)cc2)CC1 9056230 LYJKEQJOMIBDHF-UHFFFAOYSA-N 440.298 4.607 0 40 IJAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)c1 9161447 PCUAMCCSYLVCDM-NRFANRHFSA-N 448.862 4.608 0 40 IJAB Cc1nc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)sc1C 9265241 GTUJILTZKFNPFX-UHFFFAOYSA-N 439.541 4.878 0 40 IJAB CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2N=CNC2=N3)cc1 9292331 VNKJAEUYKBMNEQ-XZOQPEGZSA-N 425.517 4.608 0 40 IJAB COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)c1 9296285 MVSIXDNLDFGQGC-UHFFFAOYSA-N 444.560 4.906 0 40 IJAB COc1ccc(OCc2nnc(SCc3c(C)noc3C)n2-c2ccccc2F)cc1 9367946 ZXCMBEZRZUKHGN-UHFFFAOYSA-N 440.500 4.891 0 40 IJAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSCc1ccccc1C 9442886 WMGIKOGTBISZIO-UHFFFAOYSA-N 444.597 4.501 0 40 IJAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](CC)NC(=O)OCc3ccccc3)c(Cl)cc12 9459270 YLKFQHPEJMMPQL-GOSISDBHSA-N 443.883 4.619 0 40 IJAB CC(C)n1nccc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9579308 VSNSWNHGKXPWFG-UHFFFAOYSA-N 430.537 4.714 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccccc1C(=O)N1CCCCC1 9591434 RANDKIXEPPKFKH-UHFFFAOYSA-N 430.552 4.687 0 40 IJAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)NC2CC2)c(C)c1 9612665 PLONOUBSKKERQL-UHFFFAOYSA-N 442.588 4.999 0 40 IJAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(C)n3Cc3ccccc3)c2)cs1 9781895 HWIKOEMZVHAHED-UHFFFAOYSA-N 435.578 4.798 0 40 IJAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N(c1ccccc1)C1CCCCC1 9846656 ZWVRJHMOXTUZTL-SFHVURJKSA-N 432.615 4.587 0 40 IJAB CC(C)N(Cc1ccccc1)C(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 10188110 MSONRHOBNLMXDI-UHFFFAOYSA-N 429.495 4.635 0 40 IJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 12241722 QEXQLPDMMZOPPG-FCHUYYIVSA-N 434.515 4.665 0 40 IJAB COCCn1c(SCC(=O)N[C@H](C)c2ccccc2Cl)nc2cc(Cl)ccc21 12825214 HISIERWTNKSZQQ-CYBMUJFWSA-N 438.380 4.959 0 40 IJAB COc1ccc2c(c1)CCc1cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)sc1-2 12933147 LAYKQUCAXRPJEL-UHFFFAOYSA-N 425.506 4.800 0 40 IJAB O=C(c1ccc(I)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 13023571 FEVIFWILGAPGIA-OAHLLOKOSA-N 434.302 4.878 0 40 IJAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCC[C@@H](c2nc3ccccc3s2)C1 13128809 YMJAHWZRTWNZIH-MRXNPFEDSA-N 435.578 4.580 0 40 IJAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nc(-c3ccccc3)cs2)c(C)c1 13146430 PUZLLXYYUWMDPQ-UHFFFAOYSA-N 425.579 4.582 0 40 IJAB O=S(=O)(NC[C@H](NCc1ccccc1Cl)c1ccccc1)c1ccc(Cl)s1 13149385 AWXOQVDCLGUAAK-KRWDZBQOSA-N 441.405 4.864 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ccccc2C)cc1 13163274 KOFMUTPDSBIEMO-UHFFFAOYSA-N 441.487 4.652 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)cc1 13870624 XNHHPNKBUDJHTQ-CQSZACIVSA-N 446.960 4.738 0 40 IJAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)C(C)C)ccc3o2)cc1Br 14269851 JUQSPXUVIMAVNX-UHFFFAOYSA-N 448.342 4.735 0 40 IJAB COc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1c(C)cc(C)cc1C 14414180 XZYOGWKWDJZNPY-UHFFFAOYSA-N 444.597 4.583 0 40 IJAB O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1 15882396 QWVHPKCJWYGHEP-UHFFFAOYSA-N 445.519 4.629 0 40 IJAB CCCCn1nc(NC(=O)c2cc(OC)cc(OC)c2)c2cc3cc(OC)ccc3nc21 16955753 UAYAUSRENVBXIX-UHFFFAOYSA-N 434.496 4.663 0 40 IJAB CC(C)c1cc(C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)no1 19452688 CMWXQGFNQYVHIP-HLLBOEOZSA-N 449.546 4.835 0 40 IJAB CNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)c2ccccc2)CC1 19700063 HGZBSYSVCFIHBK-UHFFFAOYSA-N 430.523 4.704 0 40 IJAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(Cl)c1 20494408 NKJYQVPGECBLFI-UHFFFAOYSA-N 430.913 4.543 0 40 IJAB COc1cc(CNCCc2ccc(F)cc2)cc(Br)c1OCc1cccnc1 22107321 BXLZWRCDSIZGCF-UHFFFAOYSA-N 445.332 4.903 0 40 IJAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(C)c(C)c1 22342146 JWELXSGTNOVJDS-QGZVFWFLSA-N 443.396 4.644 0 40 IJAB O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1 22907118 NIFRPQHATNVNLG-HXUWFJFHSA-N 425.326 4.572 0 40 IJAB C[C@@H](CNC(=O)c1cc(Br)ccc1I)c1ccccc1 26755363 QXLZNXLFXJCZBW-NSHDSACASA-N 444.110 4.587 0 40 IJAB O=C(Nc1nc(-c2ccc(Br)cc2)ns1)c1ccc(Br)o1 27663317 VGSBUPJYLHKAED-UHFFFAOYSA-N 429.093 4.575 0 40 IJAB CCOc1ccc(N2C(=O)/C(=C\c3ccc(O)c(Br)c3)SC2=S)cc1 28963788 FJJBGEVJTNWICI-MHWRWJLKSA-N 436.352 4.959 0 40 IJAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 32889015 HAILGOGMZNMELU-UHFFFAOYSA-N 446.381 4.851 0 40 IJAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 33717684 FOZWRLRPADNBSM-UHFFFAOYSA-N 444.940 4.721 0 40 IJAB CCC(CC)c1nnc(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)cc2)s1 40129350 CAFKLMAUIGCYPJ-UHFFFAOYSA-N 429.567 4.668 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(c2ccc(Sc3ccccc3)nn2)CC1 45921604 XUCBKJZQCMFALH-HXUWFJFHSA-N 446.620 4.982 0 40 IJAB CCOc1cc(-c2ccccc2)sc1C(=O)NCc1cc(OC)c(OC)cc1OC 59299462 FVBXXUJYGLQFGW-UHFFFAOYSA-N 427.522 4.770 0 40 IJAB Cc1cc(Cc2cccc(F)c2)cc([C@H]2CCN(C(=O)CCc3nnc(C(C)C)o3)C2)n1 72374820 RRRQAFPLIKEAEM-FQEVSTJZSA-N 436.531 4.575 0 40 IJAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccc(C)cc1C 220003827 CZGSBGOHQAOQFV-QHCPKHFHSA-N 428.598 4.605 0 40 IJAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cccc(Cl)c1 222820965 RDNUTTJYVAUVPJ-OAHLLOKOSA-N 437.367 4.704 0 40 IJAB COc1ccc(-c2nnc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)s2)cc1 223207698 YNISUVAPOMNHTA-UHFFFAOYSA-N 442.972 4.718 0 40 IJAB CC(C)c1ccc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224103006 PFJWBQHNRANZCP-OAQYLSRUSA-N 436.596 4.707 0 40 IJAB Cc1cc(C)c(C)c(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 224103088 WWJKRLGBBNGWKR-QFIPXVFZSA-N 436.596 4.509 0 40 IJAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 224235807 ZJMSHJWUQIMXII-HXUWFJFHSA-N 442.559 4.944 0 40 IJAB COc1cccc(-c2cnc(-c3ccccc3C(=O)N3CCN(c4ccccc4)CC3)o2)c1 224903025 WNMZEJNWMFSFQI-UHFFFAOYSA-N 439.515 4.980 0 40 IJAB COc1ccc(CN(C(=O)Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)cc1 224977533 KTKBPZDXOMPUKJ-GOSISDBHSA-N 442.987 4.757 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 225252415 PZVQTMCOEAMVGL-NRFANRHFSA-N 430.976 4.669 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(F)cc1 225276044 SYDDDNJUXMDFGV-NRFANRHFSA-N 434.552 4.532 0 40 IJAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 225406629 JRODIMYTYSROGZ-WOJBJXKFSA-N 448.563 4.559 0 40 IJAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 225583031 LSCFNNMWOSBPNE-UHFFFAOYSA-N 440.950 4.502 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225611521 BPPBRGWRTNPUOZ-GCJKJVERSA-N 430.976 4.749 0 40 IJAB COc1cccc(-c2cc(C(=O)Nc3cc4nc(-c5ccccc5)oc4nc3C)n(C)n2)c1 225626477 LNHPEJKFVAMDJM-UHFFFAOYSA-N 439.475 4.860 0 40 IJAB CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)c3oc(C)nc3C)cc2N1 253608892 VYCBTNFDAGZQRX-FVQBIDKESA-N 425.455 4.553 0 40 IJAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 257266598 MDRALSDUXRNTRL-DEOSSOPVSA-N 445.538 4.684 0 40 IJAB O=C(COc1ccccc1F)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257320652 VXTHGPUTERIQPE-QGZVFWFLSA-N 428.891 4.843 0 40 IJAB Cc1ccc(Sc2ccc(NC(=O)N3CCC[C@@H](c4cc(C(N)=O)n[nH]4)C3)cc2)cc1C 580129176 OQTWTSKCDNFFDY-QGZVFWFLSA-N 449.580 4.688 0 40 IJAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CCC3CCCC3)CC2)CNC1=O 643564899 MIGHGPLLORRJTL-OAQYLSRUSA-N 440.628 4.876 0 40 IJAB CCOC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)[C@](C)(CC)Cc1ccccc1-2 1302127 RAKONFIEYOWGRQ-AREMUKBSSA-N 448.588 4.838 0 40 IJAB C[C@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2649723 DVHMVMBTKQSWIM-JTQLQIEISA-N 433.835 4.954 0 40 IJAB Cc1c(Cl)cccc1-n1c(S[C@@H]2CCOC2=O)nc2sc3c(c2c1=O)CCCC3 3256360 QRGRTWJYEMJIKF-MRXNPFEDSA-N 446.981 4.695 0 40 IJAB CCN(Cc1ccccc1)C(=O)COC(=O)c1c(-c2c(F)cccc2Cl)noc1C 3297095 YNTRQOTYXADLHY-UHFFFAOYSA-N 430.863 4.648 0 40 IJAB CCOC(=O)[C@](O)(c1ccc(N(CC)C(=O)Nc2ccc(Cl)cc2)cc1)C(F)(F)F 4015597 BADLSTJEMOKFDI-LJQANCHMSA-N 444.837 4.711 0 40 IJAB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2)cc1 4601785 JTHVOPJIVUSOQE-RDPSFJRHSA-N 426.582 4.837 0 40 IJAB Cc1ccc(N2C[C@@H](NC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2=O)cc1C 5187291 GAXRGBONJODEPJ-DEOSSOPVSA-N 427.548 4.821 0 40 IJAB Cc1c(N2C(=O)[C@H](C)S[C@H]2c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 8716666 VFDJUAJHQYBECF-ZSEKCTLFSA-N 448.375 4.958 0 40 IJAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cn2c(-c3cscn3)nc3ccccc32)c1 8724256 ZSXBPFCKPHVMPD-FQEVSTJZSA-N 448.548 4.541 0 40 IJAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2nc(N)c3c(C)c(C)sc3n2)n1 8747376 QKLIVQCFUKJVRB-UHFFFAOYSA-N 432.962 4.630 0 40 IJAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc12 8764273 IBOJREPISZJSCT-OAHLLOKOSA-N 428.488 4.927 0 40 IJAB biogenic CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)c1 8846056 KQBDIHVQQYTLCQ-QHCPKHFHSA-N 426.472 4.722 0 40 IJAB COc1ccc2c(CC(=O)O[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)coc2c1 9244590 FRCJIPSGYFGKDX-AWEZNQCLSA-N 436.489 4.678 0 40 IJAB CC[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1 9390818 VAPGPONIIBUZHJ-AWEZNQCLSA-N 430.961 4.750 0 40 IJAB O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(-c2cn3ccsc3n2)cc1 9466475 SAIONAOLDSXZLX-UHFFFAOYSA-N 434.546 4.530 0 40 IJAB CC(=O)NCc1ccc(C(=O)CSc2nc(C)nc3scc(-c4cccs4)c23)o1 9507040 OJYAILXABQCFTP-UHFFFAOYSA-N 443.575 4.932 0 40 IJAB O=C(CNC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(F)c(F)c1F 9508704 HUVMRLMCPHRKSU-UHFFFAOYSA-N 447.463 4.811 0 40 IJAB COc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)s2)c1 9615893 YHZKUIGGTLXOSF-AUUYWEPGSA-N 440.594 4.965 0 40 IJAB O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1ccccc1C(F)(F)F 9665545 DSZIAJACARKXLT-CMDGGOBGSA-N 428.204 4.663 0 40 IJAB CCCNC(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 9666230 ZXEPYCVFOLPMNG-UHFFFAOYSA-N 443.617 4.686 0 40 IJAB Cc1ccc2nc(NC(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)sc2c1 9686319 MZZNBWRHMKBWRH-UHFFFAOYSA-N 435.578 4.978 0 40 IJAB Cc1ccc(NC(=O)CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 9867273 PAZKQEISBHDGNG-UHFFFAOYSA-N 438.531 4.618 0 40 IJAB O=C(CSc1nnc(-c2cccs2)o1)N[C@H](c1ccc(F)cc1)c1cccs1 9951193 CHNNGQHDMXHMKV-QGZVFWFLSA-N 431.539 4.997 0 40 IJAB CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 10294258 SJMJJJCGHFWOTM-UHFFFAOYSA-N 444.940 4.573 0 40 IJAB Cc1cc2c(s1)c1cnn(CC(=O)N3c4ccccc4[C@H](C)CC3(C)C)c(=O)c1n2C 12156882 OEQDMVDAUAFUMZ-CQSZACIVSA-N 434.565 4.577 0 40 IJAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1 12532602 AGJPRLXUOBDDOA-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB C[C@@H](OC(=O)COc1ccc(Cl)cc1Cl)C(=O)c1ccc(Br)cc1 12549118 GKGQDIODDXTADV-SNVBAGLBSA-N 432.097 4.949 0 40 IJAB Cc1cccc(NC(=O)CSCC(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1 12625183 DTQJQBDOTJZHFS-UHFFFAOYSA-N 438.524 4.915 0 40 IJAB Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 12767406 QXAHMGIAWPMCLI-UHFFFAOYSA-N 432.307 4.813 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)C1CCN(C(=O)c2cccnc2)CC1 12922291 JLQHNHWSCBLGNK-UHFFFAOYSA-N 446.576 4.575 0 40 IJAB C[C@H](Sc1nc2ccc(Cl)cc2c(=O)[nH]1)C(=O)Nc1ccccc1C(F)(F)F 13633773 FPCYPCDICQDPRQ-VIFPVBQESA-N 427.835 4.715 0 40 IJAB CC[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715816 MPFKQNKKEVCUES-QFIPXVFZSA-N 426.513 4.676 0 40 IJAB COc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)cc1OC 14095586 OOCHRIKFROCSBT-QGZVFWFLSA-N 439.339 4.794 0 40 IJAB COc1ccccc1N(Cc1cc(-c2ccco2)on1)S(=O)(=O)c1ccc(Cl)cc1 14241965 NINWNEHWGQIRAH-UHFFFAOYSA-N 444.896 4.992 0 40 IJAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(C)cc3)cc2)cc1 14399515 WOJUDUMOLMKOEU-UHFFFAOYSA-N 438.549 4.902 0 40 IJAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3C)ccc2o1 15542109 RCAZEFBBOBXUES-UHFFFAOYSA-N 439.468 4.637 0 40 IJAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](NCc1ccc2c(c1)OCO2)c1ccccc1 16045340 YUKDZJACLOCLAY-OAQYLSRUSA-N 428.410 4.904 0 40 IJAB COc1ccc(-c2csc(NC(=O)COc3cccc(C)c3)n2)cc1Br 17195357 GASHJFHUQQUOAC-UHFFFAOYSA-N 433.327 4.907 0 40 IJAB COc1ccc(OC)c(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1 19568876 QLFUYOZBQSCVLR-CQSZACIVSA-N 435.446 4.947 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19578805 KXLVWDBEHHCPKM-HFZDXXHNSA-N 436.621 4.845 0 40 IJAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20492511 ODOBJXYCKNERIR-OAQYLSRUSA-N 436.577 4.685 0 40 IJAB O=C1CCCCCN1Cc1nnc(SCc2ccccc2Cl)n1-c1cccnc1 22134127 KGPPCTPPAXKSRI-UHFFFAOYSA-N 427.961 4.511 0 40 IJAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 22549681 QVOVAJWMWSSVNF-UHFFFAOYSA-N 430.537 4.597 0 40 IJAB C(=C/c1ccccc1)\CN1CCN(Cn2c(COc3ccccc3)nc3ccccc32)CC1 22924669 HQHHCPCDYARBMZ-FMIVXFBMSA-N 438.575 4.904 0 40 IJAB Cc1ccc(-n2nnnc2S[C@@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 25061836 JPGJSGQMZUSHRZ-LBPRGKRZSA-N 432.431 4.893 0 40 IJAB COc1cccc(-c2[nH]nc3c2[C@H](c2ccc(O)c(OC)c2)N(c2ccccc2)C3=O)c1 31807908 OLSHPFSMMWWRPD-DEOSSOPVSA-N 427.460 4.549 0 40 IJAB Cc1nc(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)nn1-c1ccc(F)cc1 32904212 DYLVFLFIFMAPDS-UHFFFAOYSA-N 430.443 4.611 0 40 IJAB Nc1c(-c2nc(-c3ccc(Br)cc3)cs2)nnn1-c1cc(F)ccc1F 35503853 YVRGCMMMBUSVOQ-UHFFFAOYSA-N 434.269 4.681 0 40 IJAB O=C(c1cc(-c2ccco2)on1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 36392464 SSCOGHJBYQYFLC-UHFFFAOYSA-N 449.457 4.760 0 40 IJAB CSc1ccc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1 38487506 HOIHUIGUTBSCPU-UHFFFAOYSA-N 435.940 4.635 0 40 IJAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 38756981 UFXYMMWLCKYIQE-AWEZNQCLSA-N 448.903 4.686 0 40 IJAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCc2sccc2C1)c1cccnc1S 40112517 DMXSTDGBJDBLLE-GOSISDBHSA-N 429.998 4.615 0 40 IJAB O=C(Cn1ccc2cc(OCc3ccccc3)ccc21)Nc1nnc([C@@H]2CCCO2)s1 40287860 RWDSTFMRYFMNNT-FQEVSTJZSA-N 434.521 4.562 0 40 IJAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1 44885251 LXXSOVJECNRPHX-HSZRJFAPSA-N 440.540 4.597 0 40 IJAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(C)C)c2=O)c(C)c1 57493193 KIXHFFCSNDQXJJ-UHFFFAOYSA-N 447.560 4.593 0 40 IJAB Nc1c(Br)cc(NC(=O)c2ccc(Br)cc2)cc1Br 72229752 WQERNBOADCLWTA-UHFFFAOYSA-N 448.940 4.809 0 40 IJAB CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)CCCn2nc(C)cc2C)n1 72390654 UILFVQKCEIXQSJ-HSZRJFAPSA-N 446.599 4.838 0 40 IJAB COc1ccc(Cl)cc1NC(=O)CCN(C)C1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 89340316 JTHDTLRHGUCKSW-CBQGHPETSA-N 442.003 4.805 0 40 IJAB O=C(Nc1cc(Cl)cc(Cl)c1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97994317 CVTNRZWZLKJERB-LDADJPATSA-N 426.263 4.877 0 40 IJAB COc1ccc(N/C=C(/c2nnc(C(F)(F)F)n2-c2ccc(Cl)cc2)[N+](=O)[O-])cc1 100363551 KUFROUMOEUDEEE-GDNBJRDFSA-N 439.781 4.635 0 40 IJAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102164552 ZVGISPQPEQGMCF-ONIAQPFYSA-N 427.522 4.586 0 40 IJAB CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccccc1 102344638 UJVSYIOZERQANX-DKKFBQAASA-N 439.533 4.752 0 40 IJAB CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 102719177 KRQORUMZGUNJPE-DNVJHFABSA-N 432.907 4.954 0 40 IJAB CCC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@@H](c3ccccc3C)CC2)c(C)c1 219306391 IVCLLGPHHMJAEB-HXUWFJFHSA-N 432.611 4.521 0 40 IJAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1 222477692 PFZOZTVSYSYZGE-VWLOTQADSA-N 448.994 4.885 0 40 IJAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1 223115076 SAEWITLHNLISTB-YVUGPFRESA-N 448.519 4.644 0 40 IJAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1 223407430 QAXWLMAGUUEIPR-RUZDIDTESA-N 448.994 4.967 0 40 IJAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)Cc1ccc(Cl)cc1Cl 223630798 VGEYNFIVKLQXME-UHFFFAOYSA-N 446.743 4.659 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2C)cc1 224084436 VERODWANZHFTHD-UHFFFAOYSA-N 442.968 4.730 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 224151722 SOXUKDDTAXJURF-HSZRJFAPSA-N 442.600 4.925 0 40 IJAB CCCC[C@H](CC)CNC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224152142 XUBJOZOIOKGZIA-HNNXBMFYSA-N 437.433 4.872 0 40 IJAB CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224158132 DEHRSBSAOGNUGH-UHFFFAOYSA-N 430.526 4.625 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1F 224590031 NBCIWSPSIDUTER-QHCPKHFHSA-N 444.616 4.947 0 40 IJAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1 224643166 OOUGXJFQPIZTIP-QGZVFWFLSA-N 431.001 4.908 0 40 IJAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(CSc3ccccc3)c2)CC1 224655061 CGYOYCIPYUBESL-UHFFFAOYSA-N 427.566 4.793 0 40 IJAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCSCc1ccccc1 224838868 MMTOIYRFBBHEMK-GOSISDBHSA-N 433.017 4.907 0 40 IJAB Cc1ccc(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224951873 MZJHVRWDOOGIOE-AREMUKBSSA-N 446.566 4.841 0 40 IJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225740787 PRZPKPILCORXTI-UHFFFAOYSA-N 444.965 4.874 0 40 IJAB C[C@@H]1CCCCN1c1ccc(N)cc1NC(=O)c1ccccc1I 226259186 XXFKYFAZDLTZCZ-CYBMUJFWSA-N 435.309 4.505 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 260845554 TTZSGRHMAXWFSM-KGLIPLIRSA-N 443.396 4.588 0 40 IJAB COc1cccc(C2=N/C(=C\c3ccccc3OC(=O)/C=C/c3ccccc3)C(=O)O2)c1 409188023 FEUFVPOUXKPSGH-ACBMTUMASA-N 425.440 4.659 0 40 IJAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 409245770 YXGOLMXEXXRQPR-QGZVFWFLSA-N 442.968 4.951 0 40 IJAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409360156 LVTKZZJYLJIBEL-UHFFFAOYSA-N 434.537 4.566 0 40 IJAB O=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@H](n2cnc3ccccc3c2=O)C1 575617777 RAJZAKFKPYUBDV-QHCPKHFHSA-N 437.543 4.782 0 40 IJAB COc1cc(Cl)cc2cc(C(=O)N(C)[C@@H]3CCCC[C@@H](Oc4ccccc4)[C@@H]3O)oc12 585272731 MNSGCTGJIFJQGP-WOIUINJBSA-N 443.927 4.918 0 40 IJAB Cc1nc(CN2CCC3(CC2)C[C@@H](Cc2ccc(F)cc2)N(CC(C)C)C3=O)cs1 1615156860 MTZOCHDDWRQJNG-JOCHJYFZSA-N 429.605 4.672 0 40 IJAB O=C(c1cccnc1)N1CCCCCCCNCc2cc(NCCc3ccccn3)ccc21 2037928522 CVVFJPDQDMFVGB-UHFFFAOYSA-N 443.595 4.832 0 40 IJAB CN1C(=O)COc2ccccc2CCCC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]21 2037989001 QSNBIMOFXHCPGT-JTHBVZDNSA-N 426.988 4.794 0 40 IJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 827303 SNHAEGZLEDKSQX-SNVBAGLBSA-N 428.113 4.748 0 40 IJAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3N2)cc1 867060 DKBUYBOADVLOME-JKSUJKDBSA-N 449.864 4.830 0 40 IJAB C[C@@H]1CCCN(C(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)C1 905095 LBBCLGGGRYDSRE-QGZVFWFLSA-N 445.608 4.885 0 40 IJAB COc1c(Br)cc([C@@H]2NC(=O)c3c(sc(C)c3C)N2)cc1Br 1106644 OJMNHYPDBNHYCM-CYBMUJFWSA-N 446.164 4.753 0 40 IJAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2 1330146 YMEXXKKPFTYOOQ-UHFFFAOYSA-N 431.419 4.503 0 40 IJAB CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)NC2CCCCC2)c1C 1439750 OUMCKDZHTJKSCE-UHFFFAOYSA-N 432.517 4.687 0 40 IJAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCc1ccccc1 2218772 PHXDGUNRQPRLCX-UHFFFAOYSA-N 429.303 4.941 0 40 IJAB O=C(c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)N1CCCCCC1 3316662 FWNNNNDTDOGFBN-UHFFFAOYSA-N 427.353 4.810 0 40 IJAB O=C(OCc1csc(-c2ccccc2)n1)c1nn(-c2ccccc2)c(=O)c2ccccc12 3365715 KNMJLAJUQOLNKR-UHFFFAOYSA-N 439.496 4.866 0 40 IJAB COCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 3601012 GMCBDZCGRAXEBD-UHFFFAOYSA-N 448.997 4.612 0 40 IJAB Cc1cc(C)cc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1 8686342 TXDVOGQIRMNCLU-UHFFFAOYSA-N 430.533 4.547 0 40 IJAB Cc1ccc(-c2nnc(-c3ccc(C(=O)Nc4ccc(N5CCOCC5)cc4)cc3)o2)cc1 8707570 DSNVFZPPUUYZIU-UHFFFAOYSA-N 440.503 4.801 0 40 IJAB COc1ccccc1NC(=O)c1nnn(-c2ccc3noc(-c4ccccc4)c3c2)c1C 8753779 ACODDEVBKYLVHY-UHFFFAOYSA-N 425.448 4.645 0 40 IJAB CCOc1ccccc1-c1nc(C(=O)NCCCn2ccnc2)cc2c1[nH]c1ccccc12 8918543 VKIUOKHYPPOXEJ-UHFFFAOYSA-N 439.519 4.798 0 40 IJAB biogenic CN1C(=O)c2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc2Oc2ccccc21 8961085 JLDMJQKMKVYPMB-UHFFFAOYSA-N 428.897 4.664 0 40 IJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nn(-c2cccc(Cl)c2)ccc1=O 9130101 SFHFJGVLEQCDHH-UHFFFAOYSA-N 428.197 4.810 0 40 IJAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc(C)c(C)c4)cc3C2)cc1 9203746 RXBKFIQYFKDQBS-UHFFFAOYSA-N 434.561 4.611 0 40 IJAB Cc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9238307 HFAQSBUBLHTZQL-LEWJYISDSA-N 445.523 4.790 0 40 IJAB CCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Br)cc3)=NN12 9461579 SEQGVKIBXMSKMC-FQEVSTJZSA-N 426.358 4.805 0 40 IJAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(OC(F)(F)F)cc1 9465248 URPXOAQFRGIHAB-UHFFFAOYSA-N 437.230 4.666 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCn3ccc4ccccc43)c2)cc1 9595872 IADPQHQBKVFJRA-UHFFFAOYSA-N 447.560 4.571 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc4c(c3)CCC4)nc2n1 9603248 BGFSUJOMOKLYSD-UHFFFAOYSA-N 429.549 4.774 0 40 IJAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 9665482 RNDHTNNIGNGXCI-UHFFFAOYSA-N 436.562 4.867 0 40 IJAB O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1cccc(Cl)c1Cl 9707829 DDAJZBDNGFWISG-UHFFFAOYSA-N 434.308 4.689 0 40 IJAB C[C@H]1CCc2ccccc2N1C(=O)CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1 10058903 NYGDIOQDRKQBHF-IBGZPJMESA-N 439.987 4.527 0 40 IJAB C[C@H](NC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C(C)(C)C)cc1 10111985 VKSGUUMQVSKVMU-IRXDYDNUSA-N 436.577 4.912 0 40 IJAB COc1cccc2cc(-c3nnc(SCC(=O)c4cn(C)c5ccccc45)n3C)oc12 10561698 WEZLGMDEENARNR-UHFFFAOYSA-N 432.505 4.704 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCc4ccc5c(c4)OCO5)c(C)c3cc2c1C 11867448 ALTRPBZROLOAQZ-UHFFFAOYSA-N 447.487 4.751 0 40 IJAB COc1ccccc1NC(=O)[C@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1 12539426 XIGQMELUGPSICE-LBPRGKRZSA-N 432.343 4.967 0 40 IJAB CC1CCN(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)cc2)CC1 12586954 IAGJJAUJCWKUHG-SANMLTNESA-N 441.575 4.903 0 40 IJAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3ncsc3c2)cc1 12799083 YXRKCJWPFJPJHH-GASCZTMLSA-N 429.567 4.500 0 40 IJAB O=C(Nc1cccc(Cl)c1)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1 12875039 UWSQLCORFSKIPS-UHFFFAOYSA-N 429.904 4.574 0 40 IJAB O=C(CN1CCC(C(=O)c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 12877349 RCLLGOKJQRNMHU-UHFFFAOYSA-N 428.532 4.799 0 40 IJAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NC[C@@H]4CCCO4)c(C)c3cc2c1-c1ccccc1 12887553 PBWNCVITPIMNKS-IBGZPJMESA-N 445.515 4.969 0 40 IJAB biogenic COc1ccc(C(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(C)cc3)C2)c2ccccc12 12938973 UFEXYOXOEUPUKA-NRFANRHFSA-N 430.548 4.668 0 40 IJAB CCOc1ccc(-c2nc(CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)cs2)cc1 12983873 PBMCCEMDIKSKSW-JOCHJYFZSA-N 439.562 4.554 0 40 IJAB Cc1c(-c2ccccc2)sc(NC(=O)c2ccc(Cl)o2)c1C(=O)N1CCOCC1 13023003 NPEHSVGMZXEPKQ-UHFFFAOYSA-N 430.913 4.695 0 40 IJAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)c(C(=O)O)c1OC 13810417 GDDGMYWOJBGGIB-DVECYGJZSA-N 448.450 4.783 0 40 IJAB COC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CC[C@@H](C(C)(C)C)C2 13963949 LLMPSUPZGYBNLV-CYBMUJFWSA-N 431.554 4.955 0 40 IJAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN(c2ccccn2)CC1 14022200 WTKCGAPNYOVBJN-UHFFFAOYSA-N 428.511 4.650 0 40 IJAB COc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1Cl 14155424 LXHFXFXWINYUAT-UHFFFAOYSA-N 440.801 4.867 0 40 IJAB CCOc1ccc(CN(CC)CC(=O)N[C@@H](c2ccccc2)c2cccs2)cc1OC 14813585 LIHCOASKSYCMDF-VWLOTQADSA-N 438.593 4.883 0 40 IJAB Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)n(-c2nc(-c3cccs3)cs2)n1 17012004 UMLIEUXLEHRWMA-UHFFFAOYSA-N 447.545 4.977 0 40 IJAB C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1 17097873 GASSWWDERYYRIK-CQSZACIVSA-N 432.387 4.955 0 40 IJAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Br)cc1F 17098328 GZKVQTQGZPVSME-UHFFFAOYSA-N 433.302 4.877 0 40 IJAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Cl)c2)cc1 17250850 YQTUNDSBCFVTDV-UHFFFAOYSA-N 440.912 4.836 0 40 IJAB CC(C)(C)c1n[nH]cc1CN1CCC([C@H](NC(=O)CC2CCCC2)c2ccccn2)CC1 19083486 QTQAUOZZAIJVBB-DEOSSOPVSA-N 437.632 4.752 0 40 IJAB COc1ccc(-c2cc(C)nc(C3CCN(C(=O)c4n[nH]c5c4CCCC5)CC3)c2)cc1 19691084 GEMFJPSZRHLDLL-UHFFFAOYSA-N 430.552 4.687 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)C1 19706999 JTYMSDBWBWQQMY-HXUWFJFHSA-N 447.608 4.523 0 40 IJAB CCN(C(=O)c1ccc(N(C)C)cc1)[C@H]1CCO[C@@H](c2ccc(-c3cncnc3)cc2)C1 19712034 IHJFMQYLRXPMAG-LOSJGSFVSA-N 430.552 4.592 0 40 IJAB COc1ccc(CN2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1OC 19764823 GODPRINPJUKFGY-JOCHJYFZSA-N 446.551 4.782 0 40 IJAB Cc1nn2c(nnc3c(=O)n(-c4ccc(F)c(Cl)c4)ccc32)c1-c1ccc(Cl)cc1 19821542 SZEZMEQZMRXVRO-UHFFFAOYSA-N 440.265 4.850 0 40 IJAB Cc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22428039 RQXFAIWTYGVWSZ-NRFANRHFSA-N 436.577 4.685 0 40 IJAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 24926804 IFKNQTXNZYAMDJ-UHFFFAOYSA-N 443.396 4.822 0 40 IJAB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)CCOc1ccccc1-c1ccccc1 25108634 LQDZOXUJULLUNB-UHFFFAOYSA-N 428.532 4.673 0 40 IJAB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 28208687 JVASLVLQTJQKCN-UHFFFAOYSA-N 434.561 4.708 0 40 IJAB O=C(Cc1csc(-c2ccccc2F)n1)N1CCC(O)(c2ccc(Cl)cc2)CC1 32089489 IKQVLOATUHGICG-UHFFFAOYSA-N 430.932 4.655 0 40 IJAB CC(C)Cc1ccc([C@H](NC(=O)CCn2ncc(=O)c3ccccc32)c2cccs2)cc1 32820276 UNPBDSFFDRTSJH-SANMLTNESA-N 445.588 4.952 0 40 IJAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C)cn3)nn1-c1ccccc1F)C2 36353649 FKPIPYIRTPUFMR-UHFFFAOYSA-N 444.466 4.556 0 40 IJAB COc1ccc(NC(=O)c2ccc(OCc3noc(C)n3)cc2)cc1Cc1ccccc1 40033817 GFRFAGRSMIKHGM-UHFFFAOYSA-N 429.476 4.809 0 40 IJAB Cc1ccc(-c2cnc(CCC(=O)N(C)[C@H](C)c3ccc(S(C)(=O)=O)cc3)o2)cc1C 40056813 APNZGQADDIQDBH-GOSISDBHSA-N 440.565 4.514 0 40 IJAB Cc1ccc([C@H]2[C@H](Oc3ccccc3)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 40157702 BLBFKYNWZYAMSF-DQEYMECFSA-N 444.531 4.532 0 40 IJAB COc1ccc(Cl)cc1NC(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 43990867 ZBBSUTJCUOLDNN-UHFFFAOYSA-N 441.915 4.769 0 40 IJAB C[C@@H](CC(=O)O[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F)NC(=O)C1CCCC1 72310822 KWJCPHTVEHUYSK-ZBEGNZNMSA-N 425.369 4.937 0 40 IJAB CN1CCC[C@H](c2cccc(CC3(C(=O)Nc4ccc5c(ccn5C)c4)CCOCC3)c2)C1 72372232 LCHFHCIIBUTRBN-DEOSSOPVSA-N 445.607 4.966 0 40 IJAB Cc1c(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCSC2)sc2nc(C(F)(F)F)ccc12 84068070 UKAIWPDLNYMJGV-CHWSQXEVSA-N 430.517 4.750 0 40 IJAB COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1 95945129 WNJFCJFQFWXJSJ-QFIPXVFZSA-N 446.503 4.713 0 40 IJAB COc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)NCC2CC2)c2ccccc2O3)cc1 96053101 QLTJJKWNKDLORF-QFIPXVFZSA-N 434.580 4.512 0 40 IJAB COc1cc(OC)cc(-c2noc(-c3cn(-c4cccc(F)c4)c(=O)c4ccccc34)n2)c1 96324400 ZICCBNNNDOESAJ-UHFFFAOYSA-N 443.434 4.864 0 40 IJAB O=c1/c(=C/C=C/c2ccccc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 147673224 SMMCRXRFWHACMI-FRZSCCMQSA-N 446.575 4.984 0 40 IJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 216318456 HCRJHONMPXBMJN-HSZRJFAPSA-N 438.549 4.900 0 40 IJAB Cc1cccc(-c2noc(CN(C)C(=O)C3CCN(Cc4ccccc4Cl)CC3)n2)c1 219410949 QSWHYYVDZXQVPR-UHFFFAOYSA-N 438.959 4.569 0 40 IJAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1cc(C)ccc1C 219476934 MCUHVGCSIDQZBS-IBGZPJMESA-N 448.588 4.919 0 40 IJAB CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(Br)cc1OC 222579039 JMLXFKAZLBTNQU-RQUSPXKASA-N 448.386 4.841 0 40 IJAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2c3ccccc3C[C@@H]2C)cc1)c1ccccc1 222855328 LDTXMDAEMXXSLC-PMACEKPBSA-N 448.588 4.637 0 40 IJAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc2ccccc12 222885824 LMPCXIAJTTXBSD-XMMPIXPASA-N 448.563 4.559 0 40 IJAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(Cl)cc3)ccc21 223118784 QEMOEZFJMRXTKO-CQSZACIVSA-N 433.961 4.558 0 40 IJAB CCc1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1OC 223682817 MEPYNQCACBUNIJ-QGZVFWFLSA-N 438.549 4.549 0 40 IJAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223892461 FVTKGWUBURHHEN-IBGZPJMESA-N 440.559 4.804 0 40 IJAB O=C(NCCCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 223926989 KBUAROWQXWCTLO-UHFFFAOYSA-N 428.941 4.503 0 40 IJAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccc3F)c2)cc1 224071582 AOEDFVGLHYLAJM-UHFFFAOYSA-N 434.876 4.541 0 40 IJAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl 224278268 PUVCFHVUXDNVPR-OAHLLOKOSA-N 439.358 4.865 0 40 IJAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c1C 224298392 TUXDWDFAYTXFHM-ZEQRLZLVSA-N 434.609 4.940 0 40 IJAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1 224476181 KNNVPYWEADLQKA-LJQANCHMSA-N 425.331 4.619 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 225033163 UDHWGEODNOLGMQ-QHCPKHFHSA-N 442.987 4.975 0 40 IJAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1 225185424 LYAVEDYQWAWBGB-MOHJPFBDSA-N 446.547 4.852 0 40 IJAB O=C(N1CCOC[C@@H](Cc2cccc3cnccc23)C1)C1(c2cccc(F)c2)CCCC1 257296881 REUPLCQQSNYLJL-FQEVSTJZSA-N 432.539 4.903 0 40 IJAB CC(C)n1c(CN2CCO[C@H](c3cccc(Nc4ccc(F)cn4)n3)C2)nc2ccccc21 257305119 SOMQCAWRCAHHBS-QFIPXVFZSA-N 446.530 4.863 0 40 IJAB CC[C@@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccccc1)S(C)(=O)=O 260945376 USDGOWMFBJETRQ-GCJKJVERSA-N 446.613 4.549 0 40 IJAB O=C(CCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl 408669957 XRBCEQNREORHKI-UHFFFAOYSA-N 429.687 4.547 0 40 IJAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 408676430 NXJPZUIVQUWUCS-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB O=C1CCCN1Cc1ccc(-c2noc(-c3ccc4c(c3)nc(O)n4C3CCCC3)n2)cc1 546439876 JHZOJDOIWDCYPH-UHFFFAOYSA-N 443.507 4.696 0 40 IJAB Cc1nc(COc2ccc(NC(=O)c3ccc(-n4cnc5ccccc54)cc3)cc2)no1 594666080 VBRWDAOMMSSZSP-UHFFFAOYSA-N 425.448 4.548 0 40 IJAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2C2CCCCC2)cc1 876397 OPMKDAMCANLLLU-UHFFFAOYSA-N 436.581 4.732 0 40 IJAB COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 1040871 TZSNDTSIGSWRMF-UHFFFAOYSA-N 429.338 4.542 0 40 IJAB COc1cc2nc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)c2cc1OC 2284492 YHTVBHMADGANMM-UHFFFAOYSA-N 440.547 4.636 0 40 IJAB CCc1ccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 2367677 BORMPAQYHJFDNU-UHFFFAOYSA-N 428.517 4.551 0 40 IJAB COc1ccc(-c2cnn(-c3ccc(Cc4ccc(Cl)cc4Cl)nn3)c2N)cc1 2508497 BJDKPTMFFLFZNY-UHFFFAOYSA-N 426.307 4.818 0 40 IJAB CCOC(=O)c1c(C=O)oc2c(C)cc(OC(=O)c3cccs3)c(Br)c12 3268629 GDJSOOVZLQCCIY-UHFFFAOYSA-N 437.267 4.774 0 40 IJAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(N2C(=O)CCC2=O)cc1 3306611 YNOQNLZWILHACJ-UHFFFAOYSA-N 427.485 4.869 0 40 IJAB CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)Nc3ccccc3)nn2)cc1 8299292 ZQBJGYWBEGXODV-HUVFLSCGSA-N 443.595 4.592 0 40 IJAB biogenic,in-vitro Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCc1ccccc1CN1CCCCC1 8753599 OIHSTJIVKDSISO-UHFFFAOYSA-N 440.950 4.889 0 40 IJAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)c(Cl)c4)c(=O)c23)cc1 8790171 SUYXSPWNCCRXLN-UHFFFAOYSA-N 443.887 4.565 0 40 IJAB CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccco3)=NN12 9301323 RGGMZCWTVSAPIM-SFHVURJKSA-N 430.346 4.788 0 40 IJAB O=C(c1ccc(OCc2cscn2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9390334 PJDOULDSVCGHQT-OAQYLSRUSA-N 436.533 4.861 0 40 IJAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccccc1F 9571820 WLWCMARQKCKZGZ-UHFFFAOYSA-N 436.487 4.867 0 40 IJAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N[C@@H]1CCOc2ccccc21 9642973 HDJJTWGYWKTPIX-OAQYLSRUSA-N 442.544 4.666 0 40 IJAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 9847519 NEFPLXCRVFJUGL-SJORKVTESA-N 445.608 4.516 0 40 IJAB NC(=O)NC(=O)[C@@H](Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1 12554931 QKWDYNAUANOZGP-IBGZPJMESA-N 440.297 4.590 0 40 IJAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N(C)[C@H](C)c1ccccc1 12911324 OMKIJCFPKBLTLN-QGZVFWFLSA-N 426.513 4.768 0 40 IJAB CCCc1ccc([C@@H](NC(=O)CCn2ncc(=O)c3ccccc32)c2cccs2)cc1 13021706 MGJWMKLCQQVXLF-RUZDIDTESA-N 431.561 4.706 0 40 IJAB COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 16742267 WJRHZVJVBKYLOZ-QHCPKHFHSA-N 429.447 4.729 0 40 IJAB Cc1cc(NC(=O)c2cccc(Br)c2)c(C)cc1I 17096735 HVJMKCQQNOSFBO-UHFFFAOYSA-N 430.083 4.923 0 40 IJAB CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 17097493 YSTBJMBEMIMPJK-JKSUJKDBSA-N 431.485 4.725 0 40 IJAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]2C1 18155459 DCHFIUKDCSASNW-SJORKVTESA-N 428.410 4.803 0 40 IJAB NC(=O)c1cc(Cl)ccc1OCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 19042896 FAYNDEUZVVYIQO-IBGZPJMESA-N 438.936 4.698 0 40 IJAB Cc1cc(-c2cnc(C)nc2-c2ccc(CNC(=O)Cc3cc(F)ccc3F)cc2)on1 19123889 MCTCVZLDTOEIGU-UHFFFAOYSA-N 434.446 4.553 0 40 IJAB CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)C2CCCC2)C1 19526171 DEYANONXILFYIN-MHZLTWQESA-N 433.596 4.568 0 40 IJAB COc1ccc(Cc2cc(C)nc(C3CCN(C(=O)Cc4c(C)noc4C)CC3)c2)cc1 19687105 QZYUSAROLCRGPU-UHFFFAOYSA-N 433.552 4.543 0 40 IJAB O=C(Cc1ccccc1)N1CCO[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 19687741 JYCTTYDQMVFMRZ-HSZRJFAPSA-N 440.465 4.834 0 40 IJAB CCOc1ccccc1Cc1ccc([C@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)nc1 19690342 GIBAFBUVBZALEY-VWLOTQADSA-N 449.639 4.898 0 40 IJAB Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3cc(Br)ccc3n2)cc1C 19841272 CMXNIYJVEBOAEJ-UHFFFAOYSA-N 438.369 4.669 0 40 IJAB COc1ccc([C@@H](CNC(=O)c2sc3cc(C)ccc3c2Cl)N2CCOCC2)cc1 19897887 LNTWFBZMJCINQC-LJQANCHMSA-N 444.984 4.675 0 40 IJAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1 20634793 FDKPADBGDQUHCV-GOSISDBHSA-N 446.425 4.534 0 40 IJAB Cc1cccnc1-n1c(C)c(C)c2c1ncn1nc(CSc3nc4ccccc4o3)nc21 21801604 YDBYPCASFPQJJV-UHFFFAOYSA-N 441.520 4.822 0 40 IJAB COc1ccccc1-c1noc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 22919953 BPAKZTOJTCJHAC-UHFFFAOYSA-N 440.547 4.652 0 40 IJAB CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1C[C@H](C)O[C@H](C)C1 27024515 BQPKXVPAXXLYNN-CALCHBBNSA-N 444.468 5.000 0 40 IJAB CC(=O)Nc1ccc(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)cc1 27971967 BLSHJIWYBADNFG-UHFFFAOYSA-N 426.476 4.797 0 40 IJAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CN2CCCCCC2)cc1 30942183 GITFXJIEPAGQNQ-UHFFFAOYSA-N 442.563 4.640 0 40 IJAB CCCCC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1 32100724 QWOBJHGFRPGUQO-HWPZZCPQSA-N 427.250 4.790 0 40 IJAB O=C(Nc1c(-c2ccccc2)nc2sccn12)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32493220 OXZYEANTTLSPJM-GOSISDBHSA-N 448.523 4.693 0 40 IJAB COc1cc(F)c(S(=O)(=O)N(C2CC2)[C@@H](C)c2cccc3ccccc23)cc1OC 32911856 WWNUZQYMZIESGC-HNNXBMFYSA-N 429.513 4.910 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)CCn1c(=O)cc(C(F)(F)F)c2cn(C(C)C)nc21 36621503 RPZXBMCSJIHOKM-UHFFFAOYSA-N 440.853 4.788 0 40 IJAB Cc1cn2c(=O)cc(COc3cccc(NC(=O)c4cccc(Cl)c4)c3)nc2s1 41077414 VECFDZBVWHKFHV-UHFFFAOYSA-N 425.897 4.549 0 40 IJAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCC(=O)c3ccc(C)c(C)c3)cc2)cc1 61550302 AXBLKGFIJFZYPQ-UHFFFAOYSA-N 436.529 4.625 0 40 IJAB Cc1ccn2cc(C(=O)N(Cc3ccc(Br)cc3)Cc3ccccn3)nc2c1 65477219 JAGQPUJVUXIBRF-UHFFFAOYSA-N 435.325 4.643 0 40 IJAB O=c1ccc2cc(S(=O)(=O)Nc3ccc(NCc4ccccc4)c(Cl)c3)ccc2o1 72275410 OUUVCMGOBZVECX-UHFFFAOYSA-N 440.908 4.859 0 40 IJAB Cc1cc(N2CCC(N(C)Cc3csc(-c4ccccc4Cl)n3)CC2)nc(C)n1 72308285 WSVKFCNPCWHLFT-UHFFFAOYSA-N 428.005 4.971 0 40 IJAB CC(=O)N[C@H](C)c1ccc(C(=O)CN2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)cc1 72341871 MOUHFRNWKJRFJT-HXUWFJFHSA-N 432.564 4.624 0 40 IJAB CC(C)(C)c1cc(C(=O)N2CCC[C@@H]([C@H]3CC(=O)c4c(ccc5ccccc45)O3)C2)[nH]n1 72342302 SXURTZARCXLYLX-VGOFRKELSA-N 431.536 4.747 0 40 IJAB Cc1ncsc1C(=O)N1CCC[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 72359043 ROSPUIMMRDJSOJ-HNNXBMFYSA-N 432.471 4.947 0 40 IJAB Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccc(N2CCCC2=O)c1)[C@@H]1CCC[C@H](C)C1 84234962 IZMPDZQEDANOIS-DMJCMNNJSA-N 447.579 4.744 0 40 IJAB COc1cc(/C=C/C(=O)NCc2sc(-c3ccccc3C)nc2C)cc(OC)c1OC 96342826 ZOZPIGYENFINHW-ZHACJKMWSA-N 438.549 4.782 0 40 IJAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)[nH]2)c1 216036059 HXZGLGCOHIJWBL-UHFFFAOYSA-N 439.324 4.527 0 40 IJAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 219679801 NWWNWNXQGUSARG-INIZCTEOSA-N 445.357 4.871 0 40 IJAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc21 223264161 OPFOJHCPXDRJMA-UHFFFAOYSA-N 447.343 4.997 0 40 IJAB CSc1ccc(S(=O)(=O)NCc2ccc(C(C)C)cc2)cc1C(=O)N1CCCCC1 223891616 NXMFUHORZUREBQ-UHFFFAOYSA-N 446.638 4.637 0 40 IJAB CN(c1cccc(C(=O)NCc2cccc(Cl)c2)c1)S(=O)(=O)c1ccc(Cl)cc1 224502805 KFPHXHLUAHRCDS-UHFFFAOYSA-N 449.359 4.749 0 40 IJAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C)cc1 224589616 NTSWFHDQOCMBRZ-RUZDIDTESA-N 436.596 4.802 0 40 IJAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)ccc1F 224909408 FZMXOVOIRLPZOJ-BJKOFHAPSA-N 443.551 4.951 0 40 IJAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F 225097216 GVFKYBYXTNQEKN-QHCPKHFHSA-N 440.559 4.769 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1C 225166534 KPLOIQXBAAGMMJ-HXUWFJFHSA-N 440.559 4.688 0 40 IJAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 225446643 QXVUGDXUVLOLNO-SFTDATJTSA-N 438.612 4.737 0 40 IJAB Cc1ccc(SCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1 225658328 DEKXNWCJWQTHKK-GOSISDBHSA-N 433.017 4.930 0 40 IJAB Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c(C)c1 225675629 DILLLRICRHLBDS-IBGZPJMESA-N 430.976 4.525 0 40 IJAB COC(=O)c1cc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)ccc1OCC(C)C 225773363 ZJLGTEWENSGRBQ-UHFFFAOYSA-N 425.525 4.503 0 40 IJAB Cc1cc(N2CCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225981194 TYAYBWYMLYIFMZ-UHFFFAOYSA-N 430.021 4.837 0 40 IJAB CC(C)(C)c1ccc(OCC(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccccn4)o3)CC2)cc1 257263712 LRCZDYCCYCSYQR-WGSAOQKQSA-N 448.567 4.898 0 40 IJAB O=C(COc1ccc(F)cc1F)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257279770 OICSTUMOXFFBQE-INIZCTEOSA-N 446.881 4.982 0 40 IJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408630621 VVWPKFGQRZDFHS-JGLGBSSYSA-N 436.577 4.752 0 40 IJAB CCC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OC 408699525 XOCPXMXSUVSDAE-UHFFFAOYSA-N 437.732 4.805 0 40 IJAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)c1ccccc1 408750129 KQLQKLONARCXTP-PBFVBANWSA-N 446.553 4.583 0 40 IJAB O=C(CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O)Nc1ccc(F)c(F)c1F 409351607 XBZFCKQMKRGQFU-LICLKQGHSA-N 442.418 4.932 0 40 IJAB CC(=O)N1C[C@H]2[C@@H](NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CCC[C@H]2C1 558319511 LUWDIQXDRQUALR-WTOYTKOKSA-N 430.470 4.749 0 40 IJAB COc1ccc(Br)c(C(=O)NC[C@@H](O)c2ccc(-c3ccsc3)cc2)c1 575609713 FHSVYBBYHFSLHE-LJQANCHMSA-N 432.339 4.650 0 40 IJAB CCN1CCCCN(C(=O)c2cccc(F)c2)[C@@H](C(C)C)COc2ccccc2C1=O 643567099 QPYMNFJCRIENHB-JOCHJYFZSA-N 426.532 4.627 0 40 IJAB O=C(N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)[C@H]1CCN(c2ccccc2Cl)C1 1527111465 MWIQXRZDVNIXOD-LSDHHAIUSA-N 438.786 4.868 0 40 IJAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(COc2ccccc2F)s1 897806 CCPUTEVYXBXUJN-UHFFFAOYSA-N 443.891 4.656 0 40 IJAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 1264156 NTECHAFSAMCXEC-UHFFFAOYSA-N 437.487 4.831 0 40 IJAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1 1325972 UTAGEUWZEFXQDL-QHCPKHFHSA-N 448.636 4.828 0 40 IJAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3ccc4c(c3)OCO4)ccc12 2101082 FPFIOLQKIQQXNN-UHFFFAOYSA-N 428.440 4.683 0 40 IJAB biogenic Cc1oc2cc3oc(=O)c(CCC(=O)NCCCC(=O)O)c(C)c3cc2c1-c1ccccc1 2122784 IOIFJEOZTHIEQU-UHFFFAOYSA-N 447.487 4.737 0 40 IJAB biogenic CN1C(=O)/C(=C/c2cn(CC(=O)O)c3ccccc23)S/C1=N\c1ccc(Cl)cc1 2175905 PWDOXRGNRNKNJR-MBCVIIHWSA-N 425.897 4.613 0 40 IJAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCc2ccccc2)cc1OC 3220522 LTHSHXNDBOYOAT-JQIJEIRASA-N 439.515 4.886 0 40 IJAB CC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)cc1 3282680 JJQYLCRNRANJKJ-UHFFFAOYSA-N 443.908 4.587 0 40 IJAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCC1(N2CCCCC2)CCCCC1 6947596 WOFJDVKGCGJXGD-UHFFFAOYSA-N 429.008 4.812 0 40 IJAB COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 8586277 WSJLBKRPKHWDIQ-UHFFFAOYSA-N 431.492 4.981 0 40 IJAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(C(C)C)cc1)N(CCN(C)C)C3=O 9328220 VVFQUJHOPVYINM-QFIPXVFZSA-N 438.955 4.985 0 40 IJAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1 9408989 JRTHSWZGOBNTTR-XMMPIXPASA-N 429.476 4.910 0 40 IJAB O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1cccc(C(F)(F)F)c1 9415037 MIPNSFMHEZVGHK-UHFFFAOYSA-N 447.417 4.680 0 40 IJAB Cc1nc(COc2ccc(C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)cc2)cs1 9495638 JOXDRXJUSMMFQP-UHFFFAOYSA-N 446.576 4.822 0 40 IJAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(OCc3ccc(F)cc3)c2)c1 9712468 BUSNEPZDAJUMGG-UHFFFAOYSA-N 433.888 4.714 0 40 IJAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1csc(-c2ccccc2)n1 9949971 XZIWOKVVJYEXEL-UHFFFAOYSA-N 447.516 4.693 0 40 IJAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 9950493 LZWKBDLQQPZBPD-AWEZNQCLSA-N 437.550 4.519 0 40 IJAB O=C(COc1cccc(F)c1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 12643452 FKZSSGMCVKLMCM-UHFFFAOYSA-N 429.879 4.879 0 40 IJAB O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 12683674 RZYHDXGIXPJVKU-NTCAYCPXSA-N 446.591 4.920 0 40 IJAB COC(=O)c1occc1CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1 12777271 XVEKLOWEVKFDRM-UHFFFAOYSA-N 437.477 4.764 0 40 IJAB C[C@H](NCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1)c1ccc2ccccc2c1 12795262 IUXZPIODICTKFL-IBGZPJMESA-N 441.531 4.676 0 40 IJAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(OC)c2)cc1 13026622 UMQRPMXMNHTSNU-XMMPIXPASA-N 448.519 4.744 0 40 IJAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc5ccncc5c4)c23)C1 13071140 IEMDYBLZNGXMQC-MRXNPFEDSA-N 446.576 4.989 0 40 IJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583633 WVRTWLCOOCFMOI-HXUWFJFHSA-N 448.588 4.579 0 40 IJAB Cc1[nH]c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc1Cc1ccccc1 14095895 VDIZZCWSDJOYFR-OAQYLSRUSA-N 449.576 4.536 0 40 IJAB CC(C)N(C(=O)Cn1c([C@@H](C)NC(=O)c2ccco2)nc2ccccc21)c1ccccc1 15922098 PEVPMBRZTZDUMK-GOSISDBHSA-N 430.508 4.562 0 40 IJAB COc1ccc2c(CSc3nnc(Nc4ccccc4OC)s3)cc(=O)oc2c1 16046156 QVFPRHLWZBHETK-UHFFFAOYSA-N 427.507 4.698 0 40 IJAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(F)cc4)nc23)cc1 16846125 ULAJFFFWZOAOIO-UHFFFAOYSA-N 439.537 4.840 0 40 IJAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 17887657 MXDJBYWEIIEIQR-DNVJHFABSA-N 448.906 4.708 0 40 IJAB COc1ccc(C(=O)N2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)s1 19568811 DYKMDHCFEZMZHC-LLVKDONJSA-N 425.432 4.640 0 40 IJAB Cc1cc(CCCC(=O)N2CCC[C@@H](c3ccc(-c4ccc(N)nc4)cn3)C2)ccc1F 19689279 PBBAYKOGYYYSOQ-JOCHJYFZSA-N 432.543 4.902 0 40 IJAB Cc1nc([C@@H]2CCCCN2C(=O)C2CCCC2)ncc1C(=O)Nc1ccc(Cl)cc1 19764871 FXVNEKOMMFOXKX-FQEVSTJZSA-N 426.948 4.935 0 40 IJAB CCc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(OC)c(OC)c3)n3ccccc23)cc1 22760568 TZVLTCKKCYWRQT-UHFFFAOYSA-N 443.503 4.584 0 40 IJAB CC(=O)Nc1nc(CSc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)cs1 24907217 QOSNVOGOCCICRX-UHFFFAOYSA-N 436.562 4.710 0 40 IJAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C 25277332 QIZVYDMCLQDXFZ-UHFFFAOYSA-N 425.876 4.530 0 40 IJAB CCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1 28873258 YJWCGTQHNBINKV-KRWDZBQOSA-N 437.492 4.870 0 40 IJAB CN(Cc1ccc(Cl)cc1)Cn1nc(-c2cccnc2)n(Cc2ccco2)c1=S 32770194 CYEAFJIZAPTRHO-UHFFFAOYSA-N 425.945 4.860 0 40 IJAB COC(=O)c1c(NC(=O)CN(C)Cc2c(F)cccc2Cl)sc2c1CC[C@@H](C)C2 58160384 NBROJDLVNFFCAI-GFCCVEGCSA-N 438.952 4.523 0 40 IJAB Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)c1C 67217190 KCEGAEZTAKWEME-UHFFFAOYSA-N 439.537 4.934 0 40 IJAB Cc1cccc(-n2c(SC3CCS(=O)(=O)CC3)nnc2-c2ccc(Cl)cc2)c1 79058240 BOODGAGYYXPTJA-UHFFFAOYSA-N 433.986 4.565 0 40 IJAB O=C(C[C@@H]1CCCN1c1cc(C(F)(F)F)nc(-c2cccnc2)n1)c1ccc(F)cc1 95467629 KYZPWQQTWNBUIL-KRWDZBQOSA-N 430.405 4.938 0 40 IJAB COc1ccc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96114676 IHNYENWLENYRMS-QGZVFWFLSA-N 444.439 4.624 0 40 IJAB biogenic CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 103458020 LQKZKLFCIIATAJ-SMHZHRAUSA-N 448.950 4.597 0 40 IJAB CC[C@H](C(=O)Nc1c(C)cc(C)cc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222505618 BSMWPUAHHFENAQ-GOSISDBHSA-N 426.941 4.588 0 40 IJAB C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S1 222634766 DPFXSHHMGHNFRH-FNVCAUGXSA-N 445.544 4.948 0 40 IJAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 223059411 JSXILYPTPMHFPR-SANMLTNESA-N 444.575 4.608 0 40 IJAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccccc1 223588086 UNCLAEFTPHUYPR-QFIPXVFZSA-N 442.625 4.900 0 40 IJAB Cc1ccccc1CN(C(=O)Cc1c(F)cccc1Cl)[C@@H](C)C(=O)NC1CCCC1 223790875 RSNZCIWGKBIXFN-KRWDZBQOSA-N 430.951 4.806 0 40 IJAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 224322430 LTUXSBHSEOYREC-QHCPKHFHSA-N 442.987 4.893 0 40 IJAB CCc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224918931 TTZSGRHMAXWFSM-ZIAGYGMSSA-N 443.396 4.588 0 40 IJAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 225167896 BWOXFAOKHZYEMI-QGZVFWFLSA-N 446.950 4.724 0 40 IJAB CN(c1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Cl)S(C)(=O)=O 225974068 FBWBZAXHWDKAKT-UHFFFAOYSA-N 442.968 4.578 0 40 IJAB CN(C)C(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)C1 248051450 XLYOJNVVGOXYFD-QTZVNIFKSA-N 436.621 4.701 0 40 IJAB COc1ccc2[nH]c(C(=O)N3CCC[C@@H](c4ncc(Cc5ccccc5OC)o4)C3)cc2c1 257203313 APMBZWQVQCCXJT-GOSISDBHSA-N 445.519 4.784 0 40 IJAB COc1ccc(CC(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)cc1 257250939 JOQOUJIWJSGFLS-XUZZJYLKSA-N 441.955 4.813 0 40 IJAB Cc1nonc1COc1ccccc1C(=O)N1CCC(Cc2cccc3ncccc23)CC1 257258917 KWBWOEJYYPMIIL-UHFFFAOYSA-N 442.519 4.600 0 40 IJAB CCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 257333570 YCCYQBAEAGJQPF-YADARESESA-N 436.571 4.826 0 40 IJAB O=C(c1ccccc1CN1CCCCC1)N1CCOC[C@H](Cc2cccc3occc23)C1 257343584 ZTOPOWQVQOKFCY-OAQYLSRUSA-N 432.564 4.750 0 40 IJAB CC[C@H](C(=O)N[C@H](C)c1cc(C)c(C)cc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 260915041 CHLJEJJXBRBSKZ-DYESRHJHSA-N 437.005 4.687 0 40 IJAB O=C(COc1cccc(Cl)c1)N1CCC[C@@]2(CCCN2Cc2ccc(F)cc2)CC1 585100315 AYEJCMHROQCPBS-XMMPIXPASA-N 430.951 4.905 0 40 IJAB CC[C@H](C)c1ccccc1OCC(=O)N1C[C@@H](CC(=O)N(C)C)c2cc(Cl)ccc21 607515955 FIKKEORGOLTHNH-DLBZAZTESA-N 428.960 4.841 0 40 IJAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1cccnc1Cl 682460 GQLGLUKDTFOQAP-QMMMGPOBSA-N 434.515 4.666 0 40 IJAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 853650 ASHIHXGKXYFAHS-UHFFFAOYSA-N 434.315 4.629 0 40 IJAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 876304 PGJGCSYNXLIFJI-UHFFFAOYSA-N 437.352 4.915 0 40 IJAB Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n12 929707 YKYSWSVDOCPYKZ-UHFFFAOYSA-N 437.594 4.874 0 40 IJAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1 997067 CYUDRMVPIPNLFW-UHFFFAOYSA-N 443.290 4.753 0 40 IJAB Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)c5ccccn5)n4)ccc32)cc1 1354584 MAAGEMKAUXYURL-UHFFFAOYSA-N 440.528 4.969 0 40 IJAB Cc1cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCCC3 2195171 OBHYRTHFHJGQCD-UHFFFAOYSA-N 443.540 4.971 0 40 IJAB CC[C@H](C(=O)Nc1ncc2c(n1)C[C@@H](c1ccc(OC)cc1OC)CC2=O)c1ccccc1 2402795 KXNNDYPHMSSKBY-MJGOQNOKSA-N 445.519 4.539 0 40 IJAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C 2663743 MEOJJEKQHHORIB-UHFFFAOYSA-N 431.492 4.588 0 40 IJAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccs2)sc2c1CC[C@H](C)C2 3097005 WBWQVNBDWSJDHD-CRALRDPISA-N 434.608 4.638 0 40 IJAB O=C(COc1ccc(Cl)cc1)Oc1ccccc1C(=O)c1cnn(-c2ccccc2)c1 3323987 RNSSWWROPYWJGI-UHFFFAOYSA-N 432.863 4.741 0 40 IJAB O=C(/C=C/c1cccc(Cl)c1)Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1 3583286 AHQLXZFKGNCGKI-VAWYXSNFSA-N 438.892 4.520 0 40 IJAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN(CC)CC)cc12 3628235 ZZMSVDOWKGKDIK-NRFANRHFSA-N 438.568 4.506 0 40 IJAB CCOC(=O)[C@@](O)(c1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F 4208063 JSAUVDMPCCUOHO-SFHVURJKSA-N 430.810 4.605 0 40 IJAB CCN1CCN(c2ccc(N[C@@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)cc2)CC1 8778543 GMTSARSITVSXRH-AREMUKBSSA-N 444.579 4.629 0 40 IJAB CC(C)Oc1cccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 8904373 HKZRJYIUWBVZPK-UHFFFAOYSA-N 443.975 4.684 0 40 IJAB O=C(NC1CC1)[C@@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1 8943479 HQHNXTIUPDREKC-IBGZPJMESA-N 433.558 4.559 0 40 IJAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1C 8961320 ONOCANDESKAXBD-UHFFFAOYSA-N 438.505 4.861 0 40 IJAB CCOc1cc(C(=O)N(C)CCOc2ccc(Cl)cc2)cc(Br)c1OC 9052320 OHNFKPRIMIYREQ-UHFFFAOYSA-N 442.737 4.661 0 40 IJAB COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 9158278 AARNTHXWEJZYEM-QFQXNSOFSA-N 446.503 4.963 0 40 IJAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1C 9225790 XXPVQGSXLCMYSG-VWLOTQADSA-N 432.520 4.922 0 40 IJAB Cc1cccn2cc(CSc3nc4ccccc4c(=O)n3Cc3ccc(F)cc3)nc12 9672146 VMBZTNXBVKOOTI-UHFFFAOYSA-N 430.508 4.832 0 40 IJAB Cc1cc(NC(=O)c2ccc(CN3C(=O)NC4(CCCCC4)C3=O)cc2)ccc1Cl 9762607 RZXUXRHTRBGASN-UHFFFAOYSA-N 425.916 4.655 0 40 IJAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccnn4C4CCCC4)o3)cc2C1 9814664 YALMXAVEOHWDQC-ZDUSSCGKSA-N 443.598 4.965 0 40 IJAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccccc1Cl 10220749 OINIICCPIYUDHQ-UHFFFAOYSA-N 426.925 4.734 0 40 IJAB CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 11615401 KCAGEOUJNQFSND-LJQANCHMSA-N 449.309 4.736 0 40 IJAB CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)c2cc3c(s2)CCCCC3)CC1 11842563 WQTVUWDMWJXVPJ-LJQANCHMSA-N 433.614 4.762 0 40 IJAB COc1ccc(CCN[C@H]2CCN(Cc3ccccc3)C[C@@H]2c2ccccc2)cc1OC 12113173 MFFBDBNJEMASCK-FTJBHMTQSA-N 430.592 4.894 0 40 IJAB Cc1ccn2c(NC(=O)CCCNC(=O)c3ccsc3)c(-c3ccc(F)cc3)nc2c1 12507774 KCZTZDWJJIHSFA-UHFFFAOYSA-N 436.512 4.659 0 40 IJAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)c3nc4nccc(C)n4n3)nc2c1C 12794880 JKXVPPSWPRGKBY-UHFFFAOYSA-N 428.521 4.506 0 40 IJAB COc1ccc(OC)c(NC(=O)Cc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)c1 12888080 RHPKKPYZBXXWMY-UHFFFAOYSA-N 435.476 4.971 0 40 IJAB biogenic Cc1cccc(NC(=O)CN(C)C(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)c1C 12926342 ZKUMJZBWPXOMBV-UHFFFAOYSA-N 446.576 4.782 0 40 IJAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(NCc3ccco3)s2)cc1 13001942 GOUGJMPDDUALJL-CYBMUJFWSA-N 430.555 4.845 0 40 IJAB C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 13113129 JLLFJEQMFHXLAJ-ZDUSSCGKSA-N 428.838 4.601 0 40 IJAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1 13117174 OXZXFQGAZILIGY-UHFFFAOYSA-N 432.593 4.718 0 40 IJAB Cc1occc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)o1 13128842 OPCJHHQNCPCYBS-HNNXBMFYSA-N 440.506 4.763 0 40 IJAB O=C(COc1ccc(Br)cc1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 13137405 RNJPRIDONBYIAU-INIZCTEOSA-N 447.354 4.650 0 40 IJAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 13513147 HICJNYFSPVBNHY-UHFFFAOYSA-N 443.576 4.990 0 40 IJAB O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(F)c2)cs1)c1ccccn1 13564924 SNHDWABMGHAJNB-UHFFFAOYSA-N 444.491 4.799 0 40 IJAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1OC 13880114 KWBWVJICHZWJQK-UHFFFAOYSA-N 446.960 4.578 0 40 IJAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1ccc(Cn2cccn2)cc1 14069918 PZSDHUPJCOFKTR-UHFFFAOYSA-N 445.350 4.729 0 40 IJAB O=C(CSc1nnc(COc2ccc(Cl)cc2)[nH]1)c1ccc(Br)cc1 14152738 MCKKOAONFPHKLS-UHFFFAOYSA-N 438.734 4.775 0 40 IJAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)sc2c1 16321459 OYQDGGKLUFOIQR-UHFFFAOYSA-N 439.349 4.688 0 40 IJAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)c(Cl)c1 16840315 VBEMIGUDBVXVLO-UHFFFAOYSA-N 448.910 4.783 0 40 IJAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 16840526 PUHBRBXTJDEMDE-UHFFFAOYSA-N 436.512 4.590 0 40 IJAB O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cc(Br)cc(Br)c1O 16911518 VKNPFBADBFVTEX-MOKCJYBKSA-N 449.098 4.927 0 40 IJAB COc1ccc([C@@H]2CN(C(=O)C(C)C)[C@H]3CCN(Cc4ccc(Cl)cc4)C[C@H]32)cc1 19086102 HAVJAHJTGHJIPS-HJOGWXRNSA-N 426.988 4.821 0 40 IJAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2OC)C1 19529044 YXTSMRIALMZLPG-MUUNZHRXSA-N 442.559 4.573 0 40 IJAB C[C@@H](CCc1ccccc1)NC(=O)CCSCCC(=O)N[C@H](C)CCc1ccccc1 19632530 WGIPTKISAGOHBN-SZPZYZBQSA-N 440.653 4.775 0 40 IJAB Cn1cc2c(n1)[C@H](C(=O)Nc1ccccc1F)CN(Cc1ccc(-c3ccccc3)cc1)C2 19701604 BSVNCEJHONAJLZ-HSZRJFAPSA-N 440.522 4.964 0 40 IJAB CCN(CC(=O)N[C@H](C)c1ccc(Cl)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 20014684 ZYIIPYRPKPEMFF-GFCCVEGCSA-N 449.787 4.535 0 40 IJAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C(C)C)C(C)C)cc2)cc1 20062816 QSYYBHYVNZFDJI-UHFFFAOYSA-N 434.627 4.644 0 40 IJAB O=C(Nc1ccccc1SCc1cc(=O)n2ccsc2n1)c1cccc(Cl)c1 20583048 UZIASOMKJNLVGK-UHFFFAOYSA-N 427.938 4.954 0 40 IJAB Cc1ccc([C@@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCC2)o1 21659771 DMMUSRUTVBYERN-QGZVFWFLSA-N 431.330 4.972 0 40 IJAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22410253 JUTHQSMKTKMYRN-LBPRGKRZSA-N 447.771 4.686 0 40 IJAB COc1ccc(-c2csc(NC(=O)CN[C@@H](C)c3ccccc3Cl)n2)c(OC)c1 23186801 LHOPRFXGNQIEKL-ZDUSSCGKSA-N 431.945 4.770 0 40 IJAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)no1 23649358 FNIUGBRTHZJALU-CQSZACIVSA-N 447.944 4.615 0 40 IJAB COc1ccc(C(C)=O)c(OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)c1 23659296 UEJHTSXCJUUFQF-UHFFFAOYSA-N 437.536 4.867 0 40 IJAB Cc1ccccc1C(=O)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27663504 LMTAZSRLABHLCI-LJQANCHMSA-N 443.952 4.738 0 40 IJAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2COc3ccccc3O2)cc1 27664611 CLKQFTNVXMTCPN-OAQYLSRUSA-N 428.444 4.772 0 40 IJAB COc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nc3ccccc3c2=O)cc1 29989142 RMTNBNDCYJOGHL-UHFFFAOYSA-N 442.500 4.737 0 40 IJAB Cc1nc(NC(=O)COc2ccc(Cl)cc2)sc1-c1nc(-c2ccc(F)cc2)no1 31814279 NAEHVROOVUOBKQ-UHFFFAOYSA-N 444.875 4.979 0 40 IJAB O=C1Nc2cccc(Cl)c2[C@]12CC(O)=Nc1c2cnn1-c1ccc(OC(F)(F)F)cc1 32102590 WUGIFWBZDMPJPA-LJQANCHMSA-N 448.788 4.654 0 40 IJAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 33664767 BWOOUMLYLWVIIZ-UHFFFAOYSA-N 444.940 4.775 0 40 IJAB Cc1ccc(-c2nc(C(=O)N(C)CCCc3cc(-c4cccc(F)c4)n(C)n3)cs2)o1 40158511 YWPAEVFPOFLSTM-UHFFFAOYSA-N 438.528 4.956 0 40 IJAB CC[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(OC)c(OC)c1 44856829 WKWNXPCTBDSJQQ-NRFANRHFSA-N 430.976 4.837 0 40 IJAB COc1ccc2nc(OC3CCN(C(=O)c4cc(-c5ccccc5)on4)CC3)sc2c1 49434441 OMIZSBVPJHNXNF-UHFFFAOYSA-N 435.505 4.644 0 40 IJAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1 57488051 OYBHEJVYEDPHBA-HNNXBMFYSA-N 448.013 4.984 0 40 IJAB CC(C)[C@@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)c1nc(-c2ccccc2)no1 57991128 WULWUIJFJWNMPU-RDTXWAMCSA-N 444.329 4.780 0 40 IJAB COc1cc2cc([C@H]3CC(c4ccco4)=NN3C(=O)C(C)C)c(Cl)nc2cc1OC 58161648 GXFQXAJMOYRZFV-QGZVFWFLSA-N 427.888 4.832 0 40 IJAB C[C@@H]1CN(C(=O)c2ccc(CNc3ncc(C(F)(F)F)cc3Cl)cc2)C[C@@H](C)O1 60082402 LRXBZONDQQLDIV-CHWSQXEVSA-N 427.854 4.615 0 40 IJAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3ccc(Cl)cc3C)oc12 67294073 CPZCNPWXAOEQOT-PIHGLKBESA-N 426.900 4.544 0 40 IJAB COc1ccc(OCCc2cc([C@@H]3CCN(Cc4cccc5ncccc45)C3)n[nH]2)cc1 72371721 KKJRBQRPXWFIFX-HXUWFJFHSA-N 428.536 4.578 0 40 IJAB Cc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)COc2ccc(F)cc2F)n1 72372633 DIMHYEWSRKMVLQ-LJQANCHMSA-N 444.507 4.919 0 40 IJAB C[C@@H]1C(=O)Nc2cc(C(=O)N[C@@H](CC(F)(F)F)c3ccc(Cl)cc3)ccc2N1C 97031966 CWYQBCAAWVCLKE-BZNIZROVSA-N 425.838 4.540 0 40 IJAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)cc1 100223425 HLTHMIZQPPNVPP-RZUBCFFCSA-N 441.641 4.820 0 40 IJAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100802333 ZWTCZQVDMNQUBP-ITNZAGEZSA-N 441.572 4.581 0 40 IJAB Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)cc(C(=O)O)c2c1 100844624 BYZMWBPAPOOQPR-LXGCGDOSSA-N 428.488 4.834 0 40 IJAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)nc2n1 105871652 OKLMXTVXJXTBCB-OEMYIYORSA-N 435.597 4.588 0 40 IJAB CC[C@H](C(=O)N[C@@H](C)c1ccc(C)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220706128 DGVPCCQMCXMZCG-IFXJQAMLSA-N 443.396 4.724 0 40 IJAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 223268605 HWGHDDVHPBGTKG-FQEVSTJZSA-N 437.367 4.542 0 40 IJAB CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 223791872 OFVFECYFLCWBAH-UHFFFAOYSA-N 448.610 4.624 0 40 IJAB Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1 223871181 MYLQFIXGVILWFR-FGZHOGPDSA-N 447.951 4.803 0 40 IJAB CSc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 224089285 WAXVAQZQQASLMM-UHFFFAOYSA-N 440.590 4.790 0 40 IJAB CCOc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1COC 224688337 SAAFWXPNQJKOCO-UHFFFAOYSA-N 444.575 4.779 0 40 IJAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C 224737592 FZEAIZJDJXXEMZ-QFIPXVFZSA-N 445.003 4.915 0 40 IJAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl 225071876 DQVFXZITELFJEE-IBGZPJMESA-N 437.367 4.706 0 40 IJAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1 225521356 LAPVZNXGQDRPFW-RUZDIDTESA-N 446.616 4.614 0 40 IJAB CC1CCN(CCCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)CC1 225561737 SPHIQDZXCIROLM-UHFFFAOYSA-N 436.596 4.874 0 40 IJAB CCc1cc(Br)cc(CC)c1NC(=O)c1cn2c3c(cccc3c1=O)CC2 226093689 OJEMFZXKUZGLHZ-UHFFFAOYSA-N 425.326 4.697 0 40 IJAB Cc1c(C)c(C)c(S(=O)(=O)NC[C@@](O)(c2ccsc2)c2cccs2)c(C)c1C 244998655 KOGVAIQCUMDJRE-OAQYLSRUSA-N 435.636 4.566 0 40 IJAB Cc1cc(Cc2ccccc2F)cc([C@@H]2CN(C(=O)c3cccc4cccnc34)CCO2)n1 257253385 JYRRKBYEWMHDSA-VWLOTQADSA-N 441.506 4.882 0 40 IJAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3)c2)cc1 408558893 KMZSERXQKUQGJJ-UHFFFAOYSA-N 440.521 4.537 0 40 IJAB O=C(Nc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1)N1CCCCC1 408582522 CXDHLJIYHYUURT-UHFFFAOYSA-N 449.576 4.772 0 40 IJAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1 408645004 IZAKRENGSHMDKN-UHFFFAOYSA-N 437.879 4.684 0 40 IJAB COc1ccc(-n2nc(C(=O)OCC(=O)c3ccccc3)nc2-c2cccc(Cl)c2)cc1 408699318 WFKMXDOOTSMILM-UHFFFAOYSA-N 447.878 4.636 0 40 IJAB Cc1ccccc1CNC(=O)c1ccccc1NC(=O)C(=O)NC1CCC(C(C)(C)C)CC1 408707447 BEKVMZUMJDQPKD-UHFFFAOYSA-N 449.595 4.585 0 40 IJAB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc(OC)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409346731 PKZLVDLTLSUQPY-KUDFPVQQSA-N 426.479 4.539 0 40 IJAB Cc1cnc(Nc2cccc([C@@H]3CN(C(=O)CCc4cccc(Cl)c4)CCO3)n2)s1 2037834390 AUEPEEWBGDEINX-IBGZPJMESA-N 442.972 4.776 0 40 IJAB